data_lar9
_audit_creation_date               2022-12-15
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number       '2019/2'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C60 H32 N14'
_chemical_formula_sum              'C60 H32 N14'
_chemical_formula_weight           948.99
_chemical_absolute_configuration   .
_chemical_melting_point            ?
_chemical_oxdiff_formula           C20H20N4Cl2
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             4
_space_group_name_H-M_alt          'P 1 21 1'
_space_group_name_Hall             'P 2yb'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z'

_cell_length_a                     17.4217(4)
_cell_length_b                     15.2552(3)
_cell_length_c                     20.8314(6)
_cell_angle_alpha                  90
_cell_angle_beta                   114.583(3)
_cell_angle_gamma                  90
_cell_volume                       5034.6(2)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      10926
_cell_measurement_temperature      100.0(3)
_cell_measurement_theta_max        73.2630
_cell_measurement_theta_min        2.3760
_shelx_estimated_absorpt_T_max     0.974
_shelx_estimated_absorpt_T_min     0.940
_exptl_absorpt_coefficient_mu      0.623
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.83322
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.74a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear yellow'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.252
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1960
_exptl_crystal_size_max            0.101
_exptl_crystal_size_mid            0.087
_exptl_crystal_size_min            0.043
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0314
_diffrn_reflns_av_unetI/netI       0.0512
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.967
_diffrn_reflns_limit_h_max         21
_diffrn_reflns_limit_h_min         -21
_diffrn_reflns_limit_k_max         18
_diffrn_reflns_limit_k_min         -18
_diffrn_reflns_limit_l_max         25
_diffrn_reflns_limit_l_min         -26
_diffrn_reflns_number              33714
_diffrn_reflns_point_group_measured_fraction_full  0.891
_diffrn_reflns_point_group_measured_fraction_max  0.845
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           76.395
_diffrn_reflns_theta_min           2.332
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.0(3)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.967
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -46.00  55.00   0.50    1.80    --   43.53  58.00-149.00  202
  2  ω     61.00  87.00   0.50    1.80    --   43.53  58.00-149.00   52
  3  ω     19.00 198.00   0.50    7.20    --  108.20  58.00-149.00  358
  4  ω     59.00 135.00   0.50    1.80    --   46.07  58.00-149.00  152
  5  ω    -43.00 105.00   0.50    1.80    --   46.07  10.00 -90.00  296
  6  ω    102.00 197.00   0.50    7.20    --  108.20   0.00  60.00  190
  7  ω     70.00 167.00   0.50    7.20    --  108.20  50.00 120.00  194
  8  ω    173.00 198.00   0.50    7.20    --  108.20  20.00 -60.00   50
  9  ω     19.00  45.00   0.50    7.20    --  108.20  50.00 -60.00   52
 10  ω    112.00 137.00   0.50    7.20    --  108.20  50.00 -60.00   50
 11  ω     68.00  93.00   0.50    7.20    --  108.20  50.00 -60.00   50
 12  ω     19.00  70.00   0.50    7.20    --  108.20  20.00 -60.00  102
 13  ω     81.00 130.00   0.50    7.20    --  108.20  20.00 -60.00   98
 14  ω     20.00  53.00   0.50    7.20    --  108.20  50.00 120.00   66
 15  ω     22.00  47.00   0.50    7.20    --  108.20  20.00-150.00   50
 16  ω    155.00 188.00   0.50    7.20    --  108.20  20.00-150.00   66
 17  ω     60.00  94.00   0.50    7.20    --  108.20   0.00  60.00   68
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0854424000
_diffrn_orient_matrix_UB_12        0.0430903000
_diffrn_orient_matrix_UB_13        0.0136542000
_diffrn_orient_matrix_UB_21        0.0189703000
_diffrn_orient_matrix_UB_22        -0.0740408000
_diffrn_orient_matrix_UB_23        -0.0415467000
_diffrn_orient_matrix_UB_31        -0.0424199000
_diffrn_orient_matrix_UB_32        0.0533532000
_diffrn_orient_matrix_UB_33        -0.0685865000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type                'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage           0.681
_reflns_Friedel_fraction_full      0.775
_reflns_Friedel_fraction_max       0.712
_reflns_number_gt                  15688
_reflns_number_total               17837
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_computing_data_collection         'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_computing_data_reduction          'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.352
_refine_diff_density_min           -0.192
_refine_diff_density_rms           0.042
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack     0.64(19)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.042
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       1334
_refine_ls_number_reflns           17837
_refine_ls_number_restraints       1
_refine_ls_R_factor_all            0.0529
_refine_ls_R_factor_gt             0.0462
_refine_ls_restrained_S_all        1.042
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0569P)²+1.0161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1153
_refine_ls_wR_factor_ref           0.1190
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.36(19)
 0.64(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C67(H67), C28(H28), C10(H10), C80(H80), C77(H77), C68(H68), C9(H9), C29(H29),
 C31(H31), C11(H11), C24(H24), C34(H34), C47(H47), C8(H8), C49(H49), C16(H16),
 C102(H102), C101(H101), C15(H15), C106(H106), C18(H18), C76(H76), C99(H99),
 C69(H69), C90(H90), C21(H21), C87(H87), C30(H30), C17(H17), C89(H89), C88(H88),
  C92(H92), C95(H95), C50(H50), C57(H57), C100(H100), C35(H35), C48(H48),
 C83(H83), C74(H74), C113(H113), C75(H75), C70(H70), C23(H23), C22(H22),
 C41(H41), C54(H54), C81(H81), C82(H82), C42(H42), C43(H43), C114(H114),
 C93(H93), C116(H116), C109(H109), C107(H107), C115(H115), C44(H44), C56(H56),
 C37(H37), C55(H55), C36(H36), C108(H108), C94(H94)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 N16 N 0.78041(17) 0.3336(2) 0.46723(14) 0.0368(6) Uani 1 1 d . . . . .
 N22 N 0.64794(19) -0.0138(2) 0.14367(16) 0.0404(6) Uani 1 1 d . . . . .
 N5 N 0.77339(18) 0.94251(19) 0.60454(15) 0.0362(6) Uani 1 1 d . . . . .
 N6 N 0.81062(18) 0.7985(2) 0.61589(16) 0.0383(6) Uani 1 1 d . . . . .
 N21 N 0.71807(18) 0.1130(2) 0.17036(15) 0.0378(6) Uani 1 1 d . . . . .
 N25 N 0.79872(19) 0.4142(2) 0.16131(16) 0.0409(7) Uani 1 1 d . . . . .
 N15 N 0.82222(18) 0.29478(19) 0.38352(14) 0.0351(6) Uani 1 1 d . . . . .
 N1 N 0.67646(18) 0.6853(2) 0.61516(15) 0.0367(6) Uani 1 1 d . . . . .
 N18 N 0.77684(19) 0.1243(2) 0.32101(15) 0.0375(6) Uani 1 1 d . . . . .
 N27 N 0.8991(2) 0.3542(2) 0.11628(16) 0.0443(7) Uani 1 1 d . . . . .
 N4 N 0.71349(17) 0.8644(2) 0.66145(15) 0.0371(6) Uani 1 1 d . . . . .
 N19 N 0.71631(18) 0.0371(2) 0.37271(16) 0.0384(6) Uani 1 1 d . . . . .
 N3 N 0.79949(19) 0.5858(2) 0.65386(16) 0.0408(7) Uani 1 1 d . . . . .
 N2 N 0.72760(18) 0.6315(2) 0.54093(15) 0.0377(6) Uani 1 1 d . . . . .
 N7 N 0.76768(19) 0.8973(2) 0.80995(16) 0.0395(6) Uani 1 1 d . . . . .
 N8 N 0.83135(19) 1.0270(2) 0.82278(16) 0.0434(7) Uani 1 1 d . . . . .
 N17 N 0.70250(18) 0.3958(2) 0.36003(16) 0.0406(7) Uani 1 1 d . . . . .
 N20 N 0.6819(2) 0.1813(2) 0.37201(16) 0.0405(7) Uani 1 1 d . . . . .
 N26 N 0.84524(19) 0.4933(2) 0.09512(15) 0.0433(7) Uani 1 1 d . . . . .
 N11 N 0.6989(2) 0.6001(2) 0.84513(16) 0.0409(7) Uani 1 1 d . . . . .
 N24 N 0.6817(2) 0.2561(2) 0.03190(17) 0.0488(8) Uani 1 1 d . . . . .
 N9 N 0.87868(18) 0.9256(2) 0.76782(16) 0.0423(7) Uani 1 1 d . . . . .
 N13 N 0.6008(2) 0.6664(2) 0.88993(17) 0.0488(8) Uani 1 1 d . . . . .
 N12 N 0.66054(19) 0.5313(2) 0.92166(15) 0.0428(7) Uani 1 1 d . . . . .
 N28 N 0.8839(2) 0.4932(2) 0.33813(16) 0.0471(7) Uani 1 1 d . . . . .
 N14 N 0.6203(2) 0.4936(2) 0.68103(17) 0.0478(7) Uani 1 1 d . . . . .
 N10 N 0.8089(2) 0.7646(2) 0.96098(18) 0.0543(8) Uani 1 1 d . . . . .
 N23 N 0.60934(19) 0.0740(2) 0.21361(16) 0.0426(7) Uani 1 1 d . . . . .
 C26 C 0.7672(2) 0.8608(2) 0.62791(17) 0.0350(7) Uani 1 1 d . . . . .
 C27 C 0.8495(2) 0.8443(2) 0.57889(18) 0.0363(7) Uani 1 1 d . . . . .
 C71 C 0.8469(2) 0.2746(2) 0.49937(18) 0.0374(7) Uani 1 1 d . . . . .
 C66 C 0.8714(2) 0.2484(2) 0.44586(18) 0.0371(7) Uani 1 1 d . . . . .
 C111 C 0.8484(2) 0.4124(3) 0.12425(19) 0.0421(8) Uani 1 1 d . . . . .
 C104 C 0.7174(2) 0.2601(3) 0.09213(19) 0.0401(8) Uani 1 1 d . . . . .
 C72 C 0.7656(2) 0.3454(2) 0.39816(17) 0.0350(7) Uani 1 1 d . . . . .
 C67 C 0.9391(2) 0.1924(2) 0.4611(2) 0.0427(8) Uani 1 1 d . . . . .
 H67 H 0.955742 0.173047 0.425461 0.051 Uiso 1 1 calc R U . . .
 C7 C 0.6308(2) 0.7214(2) 0.54764(19) 0.0381(7) Uani 1 1 d . . . . .
 C28 C 0.9013(2) 0.8110(3) 0.54857(19) 0.0401(8) Uani 1 1 d . . . . .
 H28 H 0.915867 0.750602 0.552361 0.048 Uiso 1 1 calc R U . . .
 C118 C 0.8528(2) 0.4299(3) 0.31057(18) 0.0399(8) Uani 1 1 d . . . . .
 C13 C 0.7380(2) 0.6310(2) 0.60938(18) 0.0346(7) Uani 1 1 d . . . . .
 C6 C 0.6813(2) 0.6470(2) 0.72795(18) 0.0367(7) Uani 1 1 d . . . . .
 C3 C 0.7356(2) 0.8153(2) 0.78044(19) 0.0377(7) Uani 1 1 d . . . . .
 C97 C 0.6566(2) 0.0631(2) 0.17957(18) 0.0389(7) Uani 1 1 d . . . . .
 C25 C 0.7276(2) 1.0022(2) 0.62556(19) 0.0390(7) Uani 1 1 d . . . . .
 C32 C 0.8282(2) 0.9335(2) 0.57138(18) 0.0375(7) Uani 1 1 d . . . . .
 C65 C 0.8151(2) 0.3505(2) 0.27376(18) 0.0371(7) Uani 1 1 d . . . . .
 C60 C 0.8071(2) 0.2788(3) 0.31273(18) 0.0378(7) Uani 1 1 d . . . . .
 C61 C 0.7812(2) 0.1967(2) 0.28100(18) 0.0368(7) Uani 1 1 d . . . . .
 C79 C 0.7987(2) 0.0361(2) 0.31472(18) 0.0360(7) Uani 1 1 d . . . . .
 C2 C 0.7108(2) 0.7978(2) 0.70808(18) 0.0362(7) Uani 1 1 d . . . . .
 C5 C 0.7041(2) 0.6653(2) 0.79968(19) 0.0382(7) Uani 1 1 d . . . . .
 C84 C 0.7597(2) -0.0189(2) 0.34583(19) 0.0383(7) Uani 1 1 d . . . . .
 C10 C 0.5547(2) 0.7597(3) 0.4056(2) 0.0486(9) Uani 1 1 d . . . . .
 H10 H 0.527756 0.773918 0.356840 0.058 Uiso 1 1 calc R U . . .
 C19 C 0.7952(2) 0.5824(2) 0.54068(19) 0.0378(7) Uani 1 1 d . . . . .
 C1 C 0.6882(2) 0.7130(2) 0.68296(18) 0.0370(7) Uani 1 1 d . . . . .
 C39 C 0.8278(2) 0.9444(2) 0.79756(18) 0.0382(7) Uani 1 1 d . . . . .
 C78 C 0.7155(2) 0.3797(3) 0.4764(2) 0.0429(8) Uani 1 1 d . . . . .
 C4 C 0.7335(2) 0.7481(2) 0.82559(19) 0.0388(7) Uani 1 1 d . . . . .
 C105 C 0.7675(2) 0.5006(3) 0.1572(2) 0.0444(8) Uani 1 1 d . . . . .
 C12 C 0.6611(2) 0.6865(2) 0.50090(18) 0.0380(7) Uani 1 1 d . . . . .
 C64 C 0.7905(2) 0.3431(2) 0.20136(18) 0.0373(7) Uani 1 1 d . . . . .
 C85 C 0.7241(2) 0.1221(2) 0.35578(18) 0.0381(7) Uani 1 1 d . . . . .
 C98 C 0.5649(2) -0.0066(3) 0.2005(2) 0.0439(8) Uani 1 1 d . . . . .
 C59 C 0.6482(2) 0.5622(2) 0.70053(19) 0.0398(8) Uani 1 1 d . . . . .
 C73 C 0.6689(2) 0.4167(2) 0.4089(2) 0.0408(8) Uani 1 1 d . . . . .
 C62 C 0.7538(2) 0.1905(2) 0.20692(18) 0.0369(7) Uani 1 1 d . . . . .
 C63 C 0.7575(2) 0.2640(2) 0.16794(18) 0.0363(7) Uani 1 1 d . . . . .
 C45 C 0.7729(3) 0.7601(3) 0.9001(2) 0.0437(8) Uani 1 1 d . . . . .
 C80 C 0.8501(2) 0.0015(3) 0.28578(19) 0.0425(8) Uani 1 1 d . . . . .
 H80 H 0.879152 0.038072 0.266318 0.051 Uiso 1 1 calc R U . . .
 C77 C 0.6966(2) 0.3924(3) 0.5330(2) 0.0474(9) Uani 1 1 d . . . . .
 H77 H 0.729625 0.367757 0.577993 0.057 Uiso 1 1 calc R U . . .
 C52 C 0.6516(2) 0.6075(3) 0.88413(19) 0.0405(8) Uani 1 1 d . . . . .
 C112 C 0.9361(2) 0.4045(3) 0.0785(2) 0.0472(9) Uani 1 1 d . . . . .
 C96 C 0.7042(2) -0.0163(3) 0.1119(2) 0.0441(8) Uani 1 1 d . . . . .
 C68 C 0.9817(2) 0.1656(3) 0.5306(2) 0.0500(9) Uani 1 1 d . . . . .
 H68 H 1.028896 0.127583 0.542915 0.060 Uiso 1 1 calc R U . . .
 C9 C 0.5233(2) 0.7942(3) 0.4517(2) 0.0490(9) Uani 1 1 d . . . . .
 H9 H 0.474741 0.830639 0.433584 0.059 Uiso 1 1 calc R U . . .
 C14 C 0.8378(2) 0.5542(2) 0.61072(19) 0.0384(7) Uani 1 1 d . . . . .
 C103 C 0.5880(2) -0.0623(3) 0.1568(2) 0.0477(9) Uani 1 1 d . . . . .
 C46 C 0.7385(2) 0.5175(2) 0.8589(2) 0.0424(8) Uani 1 1 d . . . . .
 C29 C 0.9306(2) 0.8687(3) 0.5128(2) 0.0450(8) Uani 1 1 d . . . . .
 H29 H 0.965839 0.847575 0.491614 0.054 Uiso 1 1 calc R U . . .
 C31 C 0.8577(2) 0.9919(3) 0.5359(2) 0.0438(8) Uani 1 1 d . . . . .
 H31 H 0.842763 1.052176 0.531620 0.053 Uiso 1 1 calc R U . . .
 C11 C 0.6243(2) 0.7052(3) 0.4294(2) 0.0444(8) Uani 1 1 d . . . . .
 H11 H 0.645965 0.681567 0.398141 0.053 Uiso 1 1 calc R U . . .
 C91 C 0.7487(2) 0.0631(2) 0.12909(18) 0.0401(8) Uani 1 1 d . . . . .
 C110 C 0.7966(2) 0.5498(3) 0.1157(2) 0.0462(9) Uani 1 1 d . . . . .
 C24 C 0.7175(2) 1.0911(3) 0.6173(2) 0.0488(9) Uani 1 1 d . . . . .
 H24 H 0.745595 1.124115 0.594820 0.059 Uiso 1 1 calc R U . . .
 C34 C 0.6679(3) 0.9418(3) 0.8646(2) 0.0514(9) Uani 1 1 d . . . . .
 H34 H 0.639915 0.886914 0.858645 0.062 Uiso 1 1 calc R U . . .
 C47 C 0.7946(3) 0.4801(3) 0.8367(2) 0.0490(9) Uani 1 1 d . . . . .
 H47 H 0.811528 0.509743 0.804567 0.059 Uiso 1 1 calc R U . . .
 C8 C 0.5608(2) 0.7768(2) 0.5228(2) 0.0416(8) Uani 1 1 d . . . . .
 H8 H 0.539673 0.801632 0.554110 0.050 Uiso 1 1 calc R U . . .
 C33 C 0.7330(2) 0.9547(3) 0.8443(2) 0.0430(8) Uani 1 1 d . . . . .
 C49 C 0.8016(3) 0.3557(3) 0.9096(2) 0.0594(11) Uani 1 1 d . . . . .
 H49 H 0.824586 0.299593 0.926892 0.071 Uiso 1 1 calc R U . . .
 C16 C 0.9337(2) 0.4774(3) 0.5768(2) 0.0503(10) Uani 1 1 d . . . . .
 H16 H 0.981748 0.440738 0.588366 0.060 Uiso 1 1 calc R U . . .
 C102 C 0.5527(3) -0.1452(3) 0.1358(2) 0.0564(10) Uani 1 1 d . . . . .
 H102 H 0.567816 -0.181951 0.106001 0.068 Uiso 1 1 calc R U . . .
 C101 C 0.4941(3) -0.1704(3) 0.1614(3) 0.0648(13) Uani 1 1 d . . . . .
 H101 H 0.467957 -0.226262 0.148618 0.078 Uiso 1 1 calc R U . . .
 C15 C 0.9081(2) 0.5005(3) 0.6297(2) 0.0459(9) Uani 1 1 d . . . . .
 H15 H 0.937604 0.480242 0.676804 0.055 Uiso 1 1 calc R U . . .
 C106 C 0.7152(2) 0.5358(3) 0.1859(2) 0.0501(9) Uani 1 1 d . . . . .
 H106 H 0.693721 0.501458 0.212824 0.060 Uiso 1 1 calc R U . . .
 C18 C 0.8199(2) 0.5592(3) 0.4874(2) 0.0432(8) Uani 1 1 d . . . . .
 H18 H 0.789932 0.578432 0.440043 0.052 Uiso 1 1 calc R U . . .
 C76 C 0.6254(2) 0.4442(3) 0.5207(2) 0.0517(10) Uani 1 1 d . . . . .
 H76 H 0.608560 0.453986 0.557982 0.062 Uiso 1 1 calc R U . . .
 C99 C 0.5077(2) -0.0345(3) 0.2255(2) 0.0531(10) Uani 1 1 d . . . . .
 H99 H 0.492744 0.001345 0.255825 0.064 Uiso 1 1 calc R U . . .
 C69 C 0.9569(3) 0.1929(3) 0.5829(2) 0.0519(10) Uani 1 1 d . . . . .
 H69 H 0.987635 0.173353 0.629996 0.062 Uiso 1 1 calc R U . . .
 C86 C 0.6410(2) 0.1309(2) 0.4041(2) 0.0423(8) Uani 1 1 d . . . . .
 C02W C 0.6604(2) 0.0404(3) 0.40502(19) 0.0420(8) Uani 1 1 d . . . . .
 C51 C 0.7142(2) 0.4730(3) 0.9073(2) 0.0452(8) Uani 1 1 d . . . . .
 C40 C 0.9201(2) 1.0058(3) 0.7745(2) 0.0474(9) Uani 1 1 d . . . . .
 C90 C 0.6288(2) -0.0222(3) 0.4348(2) 0.0459(9) Uani 1 1 d . . . . .
 H90 H 0.643310 -0.082327 0.435669 0.055 Uiso 1 1 calc R U . . .
 C21 C 0.6327(2) 0.9922(3) 0.68308(19) 0.0400(8) Uani 1 1 d . . . . .
 H21 H 0.603354 0.958954 0.704303 0.048 Uiso 1 1 calc R U . . .
 C87 C 0.5868(2) 0.1585(3) 0.4338(2) 0.0442(8) Uani 1 1 d . . . . .
 H87 H 0.572765 0.218607 0.434000 0.053 Uiso 1 1 calc R U . . .
 C53 C 0.5728(2) 0.6240(3) 0.93685(19) 0.0478(9) Uani 1 1 d . . . . .
 C30 C 0.9094(2) 0.9583(3) 0.5072(2) 0.0464(9) Uani 1 1 d . . . . .
 H30 H 0.931463 0.996372 0.482956 0.056 Uiso 1 1 calc R U . . .
 C38 C 0.7733(2) 1.0357(3) 0.8532(2) 0.0468(9) Uani 1 1 d . . . . .
 C20 C 0.6878(2) 0.9523(2) 0.65968(18) 0.0376(7) Uani 1 1 d . . . . .
 C17 C 0.8908(2) 0.5065(3) 0.5075(2) 0.0477(9) Uani 1 1 d . . . . .
 H17 H 0.910685 0.489768 0.473180 0.057 Uiso 1 1 calc R U . . .
 C58 C 0.6073(2) 0.5413(3) 0.9561(2) 0.0491(9) Uani 1 1 d . . . . .
 C89 C 0.5746(2) 0.0073(3) 0.4635(2) 0.0476(9) Uani 1 1 d . . . . .
 H89 H 0.550714 -0.033911 0.484162 0.057 Uiso 1 1 calc R U . . .
 C88 C 0.5541(2) 0.0956(3) 0.4628(2) 0.0472(9) Uani 1 1 d . . . . .
 H88 H 0.516579 0.112959 0.482995 0.057 Uiso 1 1 calc R U . . .
 C92 C 0.8149(3) 0.0799(3) 0.1099(2) 0.0520(10) Uani 1 1 d . . . . .
 H92 H 0.846271 0.132922 0.122543 0.062 Uiso 1 1 calc R U . . .
 C03B C 0.8929(2) 1.0700(3) 0.8083(2) 0.0491(9) Uani 1 1 d . . . . .
 C95 C 0.7221(3) -0.0797(3) 0.0730(2) 0.0564(10) Uani 1 1 d . . . . .
 H95 H 0.690938 -0.132812 0.059953 0.068 Uiso 1 1 calc R U . . .
 C50 C 0.7448(3) 0.3921(3) 0.9327(2) 0.0532(10) Uani 1 1 d . . . . .
 H50 H 0.727964 0.362129 0.964645 0.064 Uiso 1 1 calc R U . . .
 C57 C 0.5883(3) 0.4848(3) 1.0000(2) 0.0572(11) Uani 1 1 d . . . . .
 H57 H 0.613373 0.428490 1.012685 0.069 Uiso 1 1 calc R U . . .
 C100 C 0.4724(3) -0.1168(4) 0.2050(3) 0.0654(13) Uani 1 1 d . . . . .
 H100 H 0.432090 -0.137099 0.221251 0.078 Uiso 1 1 calc R U . . .
 C35 C 0.6453(3) 1.0144(3) 0.8948(3) 0.0635(12) Uani 1 1 d . . . . .
 H35 H 0.601067 1.008257 0.909834 0.076 Uiso 1 1 calc R U . . .
 C117 C 0.9029(2) 0.4890(3) 0.0647(2) 0.0471(9) Uani 1 1 d . . . . .
 C48 C 0.8261(3) 0.3977(3) 0.8625(3) 0.0579(11) Uani 1 1 d . . . . .
 H48 H 0.864837 0.369983 0.847650 0.069 Uiso 1 1 calc R U . . .
 C83 C 0.7693(2) -0.1082(3) 0.3473(2) 0.0475(9) Uani 1 1 d . . . . .
 H83 H 0.743028 -0.144518 0.369369 0.057 Uiso 1 1 calc R U . . .
 C74 C 0.5991(2) 0.4693(3) 0.3988(2) 0.0483(9) Uani 1 1 d . . . . .
 H74 H 0.566812 0.495713 0.354408 0.058 Uiso 1 1 calc R U . . .
 C113 C 0.9967(3) 0.3772(3) 0.0566(2) 0.0555(10) Uani 1 1 d . . . . .
 H113 H 1.019181 0.319484 0.065855 0.067 Uiso 1 1 calc R U . . .
 C75 C 0.5788(3) 0.4815(3) 0.4548(2) 0.0549(11) Uani 1 1 d . . . . .
 H75 H 0.531208 0.516651 0.448660 0.066 Uiso 1 1 calc R U . . .
 C70 C 0.8887(3) 0.2478(3) 0.5677(2) 0.0461(8) Uani 1 1 d . . . . .
 H70 H 0.871639 0.266280 0.603287 0.055 Uiso 1 1 calc R U . . .
 C23 C 0.6638(3) 1.1313(3) 0.6433(2) 0.0547(10) Uani 1 1 d . . . . .
 H23 H 0.656164 1.193043 0.639540 0.066 Uiso 1 1 calc R U . . .
 C22 C 0.6218(2) 1.0821(3) 0.6745(2) 0.0491(9) Uani 1 1 d . . . . .
 H22 H 0.584588 1.110670 0.690518 0.059 Uiso 1 1 calc R U . . .
 C41 C 0.9834(2) 1.0270(3) 0.7507(2) 0.0564(11) Uani 1 1 d . . . . .
 H41 H 1.002154 0.985341 0.726503 0.068 Uiso 1 1 calc R U . . .
 C54 C 0.5145(3) 0.6555(4) 0.9617(2) 0.0575(11) Uani 1 1 d . . . . .
 H54 H 0.489574 0.711929 0.949093 0.069 Uiso 1 1 calc R U . . .
 C81 C 0.8576(3) -0.0899(3) 0.2863(2) 0.0516(9) Uani 1 1 d . . . . .
 H81 H 0.891270 -0.115689 0.265293 0.062 Uiso 1 1 calc R U . . .
 C82 C 0.8178(3) -0.1439(3) 0.3163(2) 0.0537(10) Uani 1 1 d . . . . .
 H82 H 0.823925 -0.205749 0.315405 0.064 Uiso 1 1 calc R U . . .
 C42 C 1.0164(3) 1.1105(4) 0.7643(3) 0.0711(15) Uani 1 1 d . . . . .
 H42 H 1.059659 1.126254 0.749940 0.085 Uiso 1 1 calc R U . . .
 C43 C 0.9879(3) 1.1726(4) 0.7985(3) 0.0743(15) Uani 1 1 d . . . . .
 H43 H 1.011784 1.229687 0.806303 0.089 Uiso 1 1 calc R U . . .
 C114 C 1.0237(3) 0.4380(4) 0.0203(2) 0.0640(13) Uani 1 1 d . . . . .
 H114 H 1.065878 0.421649 0.004750 0.077 Uiso 1 1 calc R U . . .
 C93 C 0.8325(3) 0.0153(3) 0.0716(3) 0.0620(12) Uani 1 1 d . . . . .
 H93 H 0.876931 0.024785 0.057227 0.074 Uiso 1 1 calc R U . . .
 C116 C 0.9289(3) 0.5515(3) 0.0281(2) 0.0547(10) Uani 1 1 d . . . . .
 H116 H 0.906534 0.609189 0.018892 0.066 Uiso 1 1 calc R U . . .
 C109 C 0.7765(3) 0.6370(3) 0.1011(3) 0.0624(12) Uani 1 1 d . . . . .
 H109 H 0.795796 0.670156 0.072115 0.075 Uiso 1 1 calc R U . . .
 C107 C 0.6961(3) 0.6247(4) 0.1730(3) 0.0690(13) Uani 1 1 d . . . . .
 H107 H 0.662162 0.652371 0.192782 0.083 Uiso 1 1 calc R U . . .
 C115 C 0.9897(3) 0.5223(4) 0.0064(2) 0.0642(13) Uani 1 1 d . . . . .
 H115 H 1.009139 0.561461 -0.019066 0.077 Uiso 1 1 calc R U . . .
 C44 C 0.9254(3) 1.1529(3) 0.8214(3) 0.0654(12) Uani 1 1 d . . . . .
 H44 H 0.906288 1.195005 0.845084 0.079 Uiso 1 1 calc R U . . .
 C56 C 0.5306(3) 0.5165(4) 1.0239(2) 0.0662(13) Uani 1 1 d . . . . .
 H56 H 0.514602 0.480513 1.053542 0.079 Uiso 1 1 calc R U . . .
 C37 C 0.7504(3) 1.1067(3) 0.8818(3) 0.0624(12) Uani 1 1 d . . . . .
 H37 H 0.777633 1.161888 0.886818 0.075 Uiso 1 1 calc R U . . .
 C55 C 0.4950(3) 0.6000(4) 1.0059(2) 0.0669(14) Uani 1 1 d . . . . .
 H55 H 0.456316 0.619427 1.024228 0.080 Uiso 1 1 calc R U . . .
 C36 C 0.6856(3) 1.0941(3) 0.9031(3) 0.0694(13) Uani 1 1 d . . . . .
 H36 H 0.668588 1.141447 0.923801 0.083 Uiso 1 1 calc R U . . .
 C108 C 0.7259(3) 0.6737(4) 0.1315(3) 0.0720(14) Uani 1 1 d . . . . .
 H108 H 0.711385 0.734030 0.123626 0.086 Uiso 1 1 calc R U . . .
 C94 C 0.7886(4) -0.0618(4) 0.0536(3) 0.0688(13) Uani 1 1 d . . . . .
 H94 H 0.803522 -0.104286 0.027416 0.083 Uiso 1 1 calc R U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 N16 C71 1.397(5) . ?
 N16 C72 1.364(4) . ?
 N16 C78 1.411(5) . ?
 N22 C97 1.365(5) . ?
 N22 C96 1.393(5) . ?
 N22 C103 1.397(5) . ?
 N5 C26 1.358(4) . ?
 N5 C25 1.396(5) . ?
 N5 C32 1.399(4) . ?
 N6 C26 1.303(5) . ?
 N6 C27 1.406(4) . ?
 N21 C97 1.391(5) . ?
 N21 C62 1.403(5) . ?
 N21 C91 1.409(5) . ?
 N25 C111 1.379(5) . ?
 N25 C105 1.415(5) . ?
 N25 C64 1.411(5) . ?
 N15 C66 1.413(4) . ?
 N15 C72 1.383(4) . ?
 N15 C60 1.407(4) . ?
 N1 C7 1.409(5) . ?
 N1 C13 1.398(4) . ?
 N1 C1 1.406(4) . ?
 N18 C61 1.404(5) . ?
 N18 C79 1.418(5) . ?
 N18 C85 1.386(5) . ?
 N27 C111 1.310(5) . ?
 N27 C112 1.431(5) . ?
 N4 C26 1.382(4) . ?
 N4 C2 1.420(5) . ?
 N4 C20 1.410(5) . ?
 N19 C84 1.403(5) . ?
 N19 C85 1.365(5) . ?
 N19 C02W 1.396(5) . ?
 N3 C13 1.287(5) . ?
 N3 C14 1.409(4) . ?
 N2 C13 1.361(4) . ?
 N2 C19 1.397(4) . ?
 N2 C12 1.392(5) . ?
 N7 C3 1.404(5) . ?
 N7 C39 1.379(5) . ?
 N7 C33 1.415(5) . ?
 N8 C39 1.356(5) . ?
 N8 C38 1.405(5) . ?
 N8 C03B 1.394(5) . ?
 N17 C72 1.305(5) . ?
 N17 C73 1.406(5) . ?
 N20 C85 1.295(5) . ?
 N20 C86 1.393(5) . ?
 N26 C111 1.367(5) . ?
 N26 C110 1.395(5) . ?
 N26 C117 1.395(5) . ?
 N11 C5 1.402(5) . ?
 N11 C52 1.381(5) . ?
 N11 C46 1.408(5) . ?
 N24 C104 1.147(5) . ?
 N9 C39 1.308(5) . ?
 N9 C40 1.398(5) . ?
 N13 C52 1.301(5) . ?
 N13 C53 1.418(5) . ?
 N12 C52 1.373(5) . ?
 N12 C51 1.410(5) . ?
 N12 C58 1.397(5) . ?
 N28 C118 1.138(5) . ?
 N14 C59 1.154(5) . ?
 N10 C45 1.159(5) . ?
 N23 C97 1.302(5) . ?
 N23 C98 1.417(5) . ?
 C27 C28 1.394(5) . ?
 C27 C32 1.402(5) . ?
 C71 C66 1.408(5) . ?
 C71 C70 1.364(5) . ?
 C66 C67 1.382(5) . ?
 C104 C63 1.438(5) . ?
 C67 H67 0.9500 . ?
 C67 C68 1.386(6) . ?
 C7 C12 1.392(5) . ?
 C7 C8 1.394(5) . ?
 C28 H28 0.9500 . ?
 C28 C29 1.381(5) . ?
 C118 C65 1.438(5) . ?
 C6 C5 1.405(5) . ?
 C6 C1 1.414(5) . ?
 C6 C59 1.434(5) . ?
 C3 C2 1.410(5) . ?
 C3 C4 1.402(5) . ?
 C25 C24 1.369(5) . ?
 C25 C20 1.405(5) . ?
 C32 C31 1.386(5) . ?
 C65 C60 1.403(5) . ?
 C65 C64 1.390(5) . ?
 C60 C61 1.401(5) . ?
 C61 C62 1.416(5) . ?
 C79 C84 1.397(5) . ?
 C79 C80 1.376(5) . ?
 C2 C1 1.390(5) . ?
 C5 C4 1.386(5) . ?
 C84 C83 1.372(5) . ?
 C10 H10 0.9500 . ?
 C10 C9 1.391(6) . ?
 C10 C11 1.381(6) . ?
 C19 C14 1.401(5) . ?
 C19 C18 1.394(5) . ?
 C78 C73 1.415(6) . ?
 C78 C77 1.364(5) . ?
 C4 C45 1.425(5) . ?
 C105 C110 1.391(5) . ?
 C105 C106 1.389(6) . ?
 C12 C11 1.384(5) . ?
 C64 C63 1.393(5) . ?
 C98 C103 1.419(6) . ?
 C98 C99 1.372(6) . ?
 C73 C74 1.398(5) . ?
 C62 C63 1.402(5) . ?
 C80 H80 0.9500 . ?
 C80 C81 1.401(6) . ?
 C77 H77 0.9500 . ?
 C77 C76 1.401(6) . ?
 C112 C117 1.393(6) . ?
 C112 C113 1.377(6) . ?
 C96 C91 1.402(5) . ?
 C96 C95 1.378(5) . ?
 C68 H68 0.9500 . ?
 C68 C69 1.391(6) . ?
 C9 H9 0.9500 . ?
 C9 C8 1.374(6) . ?
 C14 C15 1.388(5) . ?
 C103 C102 1.395(6) . ?
 C46 C47 1.368(6) . ?
 C46 C51 1.418(5) . ?
 C29 H29 0.9500 . ?
 C29 C30 1.407(6) . ?
 C31 H31 0.9500 . ?
 C31 C30 1.371(5) . ?
 C11 H11 0.9500 . ?
 C91 C92 1.391(5) . ?
 C110 C109 1.377(6) . ?
 C24 H24 0.9500 . ?
 C24 C23 1.403(6) . ?
 C34 H34 0.9500 . ?
 C34 C33 1.380(6) . ?
 C34 C35 1.408(6) . ?
 C47 H47 0.9500 . ?
 C47 C48 1.388(6) . ?
 C8 H8 0.9500 . ?
 C33 C38 1.396(6) . ?
 C49 H49 0.9500 . ?
 C49 C50 1.383(7) . ?
 C49 C48 1.381(7) . ?
 C16 H16 0.9500 . ?
 C16 C15 1.395(6) . ?
 C16 C17 1.394(6) . ?
 C102 H102 0.9500 . ?
 C102 C101 1.390(7) . ?
 C101 H101 0.9500 . ?
 C101 C100 1.386(8) . ?
 C15 H15 0.9500 . ?
 C106 H106 0.9500 . ?
 C106 C107 1.395(7) . ?
 C18 H18 0.9500 . ?
 C18 C17 1.384(6) . ?
 C76 H76 0.9500 . ?
 C76 C75 1.392(7) . ?
 C99 H99 0.9500 . ?
 C99 C100 1.385(7) . ?
 C69 H69 0.9500 . ?
 C69 C70 1.379(6) . ?
 C86 C02W 1.419(5) . ?
 C86 C87 1.392(5) . ?
 C02W C90 1.372(5) . ?
 C51 C50 1.359(6) . ?
 C40 C03B 1.399(6) . ?
 C40 C41 1.420(6) . ?
 C90 H90 0.9500 . ?
 C90 C89 1.387(6) . ?
 C21 H21 0.9500 . ?
 C21 C20 1.384(5) . ?
 C21 C22 1.386(6) . ?
 C87 H87 0.9500 . ?
 C87 C88 1.377(5) . ?
 C53 C58 1.383(6) . ?
 C53 C54 1.404(6) . ?
 C30 H30 0.9500 . ?
 C38 C37 1.374(6) . ?
 C17 H17 0.9500 . ?
 C58 C57 1.393(6) . ?
 C89 H89 0.9500 . ?
 C89 C88 1.392(6) . ?
 C88 H88 0.9500 . ?
 C92 H92 0.9500 . ?
 C92 C93 1.380(6) . ?
 C03B C44 1.365(6) . ?
 C95 H95 0.9500 . ?
 C95 C94 1.404(7) . ?
 C50 H50 0.9500 . ?
 C57 H57 0.9500 . ?
 C57 C56 1.383(7) . ?
 C100 H100 0.9500 . ?
 C35 H35 0.9500 . ?
 C35 C36 1.379(7) . ?
 C117 C116 1.408(5) . ?
 C48 H48 0.9500 . ?
 C83 H83 0.9500 . ?
 C83 C82 1.371(6) . ?
 C74 H74 0.9500 . ?
 C74 C75 1.365(6) . ?
 C113 H113 0.9500 . ?
 C113 C114 1.397(6) . ?
 C75 H75 0.9500 . ?
 C70 H70 0.9500 . ?
 C23 H23 0.9500 . ?
 C23 C22 1.384(6) . ?
 C22 H22 0.9500 . ?
 C41 H41 0.9500 . ?
 C41 C42 1.378(8) . ?
 C54 H54 0.9500 . ?
 C54 C55 1.392(7) . ?
 C81 H81 0.9500 . ?
 C81 C82 1.384(6) . ?
 C82 H82 0.9500 . ?
 C42 H42 0.9500 . ?
 C42 C43 1.394(8) . ?
 C43 H43 0.9500 . ?
 C43 C44 1.393(7) . ?
 C114 H114 0.9500 . ?
 C114 C115 1.395(8) . ?
 C93 H93 0.9500 . ?
 C93 C94 1.368(7) . ?
 C116 H116 0.9500 . ?
 C116 C115 1.386(7) . ?
 C109 H109 0.9500 . ?
 C109 C108 1.398(7) . ?
 C107 H107 0.9500 . ?
 C107 C108 1.397(7) . ?
 C115 H115 0.9500 . ?
 C44 H44 0.9500 . ?
 C56 H56 0.9500 . ?
 C56 C55 1.398(8) . ?
 C37 H37 0.9500 . ?
 C37 C36 1.387(7) . ?
 C55 H55 0.9500 . ?
 C36 H36 0.9500 . ?
 C108 H108 0.9500 . ?
 C94 H94 0.9500 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C71 N16 C78 143.8(3) . . ?
 C72 N16 C71 110.2(3) . . ?
 C72 N16 C78 105.5(3) . . ?
 C97 N22 C96 110.1(3) . . ?
 C97 N22 C103 105.6(3) . . ?
 C96 N22 C103 144.1(3) . . ?
 C26 N5 C25 110.2(3) . . ?
 C26 N5 C32 105.0(3) . . ?
 C25 N5 C32 144.7(3) . . ?
 C26 N6 C27 101.1(3) . . ?
 C97 N21 C62 125.4(3) . . ?
 C97 N21 C91 107.3(3) . . ?
 C62 N21 C91 126.2(3) . . ?
 C111 N25 C105 107.5(3) . . ?
 C111 N25 C64 123.8(3) . . ?
 C64 N25 C105 128.3(3) . . ?
 C72 N15 C66 107.0(3) . . ?
 C72 N15 C60 119.2(3) . . ?
 C60 N15 C66 130.8(3) . . ?
 C13 N1 C7 106.3(3) . . ?
 C13 N1 C1 117.9(3) . . ?
 C1 N1 C7 132.1(3) . . ?
 C61 N18 C79 127.4(3) . . ?
 C85 N18 C61 122.7(3) . . ?
 C85 N18 C79 106.7(3) . . ?
 C111 N27 C112 100.8(3) . . ?
 C26 N4 C2 122.7(3) . . ?
 C26 N4 C20 107.3(3) . . ?
 C20 N4 C2 126.7(3) . . ?
 C85 N19 C84 110.3(3) . . ?
 C85 N19 C02W 104.8(3) . . ?
 C02W N19 C84 144.5(3) . . ?
 C13 N3 C14 101.4(3) . . ?
 C13 N2 C19 104.8(3) . . ?
 C13 N2 C12 110.2(3) . . ?
 C12 N2 C19 144.5(3) . . ?
 C3 N7 C33 126.6(3) . . ?
 C39 N7 C3 125.3(3) . . ?
 C39 N7 C33 106.9(3) . . ?
 C39 N8 C38 109.7(3) . . ?
 C39 N8 C03B 105.6(3) . . ?
 C03B N8 C38 144.6(3) . . ?
 C72 N17 C73 101.1(3) . . ?
 C85 N20 C86 101.6(3) . . ?
 C111 N26 C110 109.8(3) . . ?
 C111 N26 C117 104.8(3) . . ?
 C110 N26 C117 144.5(4) . . ?
 C5 N11 C46 127.6(3) . . ?
 C52 N11 C5 124.1(3) . . ?
 C52 N11 C46 108.3(3) . . ?
 C39 N9 C40 100.7(3) . . ?
 C52 N13 C53 101.1(3) . . ?
 C52 N12 C51 110.0(3) . . ?
 C52 N12 C58 104.9(3) . . ?
 C58 N12 C51 144.9(4) . . ?
 C97 N23 C98 101.6(3) . . ?
 N5 C26 N4 108.5(3) . . ?
 N6 C26 N5 117.5(3) . . ?
 N6 C26 N4 134.0(3) . . ?
 C28 C27 N6 128.1(3) . . ?
 C28 C27 C32 119.7(3) . . ?
 C32 C27 N6 112.2(3) . . ?
 N16 C71 C66 105.5(3) . . ?
 C70 C71 N16 132.0(3) . . ?
 C70 C71 C66 122.3(3) . . ?
 C71 C66 N15 108.5(3) . . ?
 C67 C66 N15 130.9(3) . . ?
 C67 C66 C71 120.3(3) . . ?
 N27 C111 N25 134.2(3) . . ?
 N27 C111 N26 117.4(3) . . ?
 N26 C111 N25 108.2(3) . . ?
 N24 C104 C63 176.7(4) . . ?
 N16 C72 N15 108.6(3) . . ?
 N17 C72 N16 117.5(3) . . ?
 N17 C72 N15 133.8(3) . . ?
 C66 C67 H67 121.4 . . ?
 C66 C67 C68 117.2(4) . . ?
 C68 C67 H67 121.4 . . ?
 C12 C7 N1 109.1(3) . . ?
 C12 C7 C8 120.0(3) . . ?
 C8 C7 N1 130.6(3) . . ?
 C27 C28 H28 121.1 . . ?
 C29 C28 C27 117.7(4) . . ?
 C29 C28 H28 121.1 . . ?
 N28 C118 C65 177.6(4) . . ?
 N3 C13 N1 133.9(3) . . ?
 N3 C13 N2 117.8(3) . . ?
 N2 C13 N1 108.3(3) . . ?
 C5 C6 C1 120.0(3) . . ?
 C5 C6 C59 119.4(3) . . ?
 C1 C6 C59 120.6(3) . . ?
 N7 C3 C2 121.7(3) . . ?
 C4 C3 N7 118.3(3) . . ?
 C4 C3 C2 119.8(3) . . ?
 N22 C97 N21 108.1(3) . . ?
 N23 C97 N22 117.3(3) . . ?
 N23 C97 N21 134.6(3) . . ?
 N5 C25 C20 105.8(3) . . ?
 C24 C25 N5 131.8(3) . . ?
 C24 C25 C20 122.4(3) . . ?
 N5 C32 C27 104.1(3) . . ?
 C31 C32 N5 132.9(3) . . ?
 C31 C32 C27 122.9(3) . . ?
 C60 C65 C118 118.8(3) . . ?
 C64 C65 C118 120.8(3) . . ?
 C64 C65 C60 120.3(3) . . ?
 C65 C60 N15 116.8(3) . . ?
 C61 C60 N15 122.2(3) . . ?
 C61 C60 C65 120.9(3) . . ?
 N18 C61 C62 121.1(3) . . ?
 C60 C61 N18 120.6(3) . . ?
 C60 C61 C62 118.1(3) . . ?
 C84 C79 N18 109.1(3) . . ?
 C80 C79 N18 130.7(3) . . ?
 C80 C79 C84 120.2(3) . . ?
 C3 C2 N4 120.9(3) . . ?
 C1 C2 N4 119.6(3) . . ?
 C1 C2 C3 119.4(3) . . ?
 N11 C5 C6 120.6(3) . . ?
 C4 C5 N11 120.1(3) . . ?
 C4 C5 C6 119.3(3) . . ?
 C79 C84 N19 105.4(3) . . ?
 C83 C84 N19 132.6(4) . . ?
 C83 C84 C79 122.0(3) . . ?
 C9 C10 H10 119.4 . . ?
 C11 C10 H10 119.4 . . ?
 C11 C10 C9 121.2(4) . . ?
 N2 C19 C14 104.1(3) . . ?
 C18 C19 N2 132.8(3) . . ?
 C18 C19 C14 123.1(3) . . ?
 N1 C1 C6 115.8(3) . . ?
 C2 C1 N1 123.9(3) . . ?
 C2 C1 C6 120.1(3) . . ?
 N8 C39 N7 109.1(3) . . ?
 N9 C39 N7 133.8(3) . . ?
 N9 C39 N8 117.1(3) . . ?
 N16 C78 C73 103.0(3) . . ?
 C77 C78 N16 133.1(4) . . ?
 C77 C78 C73 123.8(4) . . ?
 C3 C4 C45 120.2(3) . . ?
 C5 C4 C3 120.9(3) . . ?
 C5 C4 C45 118.3(3) . . ?
 C110 C105 N25 108.0(3) . . ?
 C106 C105 N25 129.8(4) . . ?
 C106 C105 C110 122.2(4) . . ?
 C7 C12 N2 106.0(3) . . ?
 C11 C12 N2 131.8(3) . . ?
 C11 C12 C7 122.2(3) . . ?
 C65 C64 N25 121.2(3) . . ?
 C65 C64 C63 119.3(3) . . ?
 C63 C64 N25 119.5(3) . . ?
 N19 C85 N18 108.5(3) . . ?
 N20 C85 N18 133.8(3) . . ?
 N20 C85 N19 117.7(3) . . ?
 N23 C98 C103 111.5(3) . . ?
 C99 C98 N23 128.4(4) . . ?
 C99 C98 C103 120.1(4) . . ?
 N14 C59 C6 176.7(4) . . ?
 N17 C73 C78 112.9(3) . . ?
 C74 C73 N17 128.3(4) . . ?
 C74 C73 C78 118.8(4) . . ?
 N21 C62 C61 121.4(3) . . ?
 C63 C62 N21 118.4(3) . . ?
 C63 C62 C61 120.1(3) . . ?
 C64 C63 C104 119.8(3) . . ?
 C64 C63 C62 120.9(3) . . ?
 C62 C63 C104 118.9(3) . . ?
 N10 C45 C4 174.9(4) . . ?
 C79 C80 H80 121.5 . . ?
 C79 C80 C81 117.1(4) . . ?
 C81 C80 H80 121.5 . . ?
 C78 C77 H77 122.1 . . ?
 C78 C77 C76 115.8(4) . . ?
 C76 C77 H77 122.1 . . ?
 N13 C52 N11 134.9(3) . . ?
 N13 C52 N12 116.9(3) . . ?
 N12 C52 N11 108.1(3) . . ?
 C117 C112 N27 111.5(3) . . ?
 C113 C112 N27 127.1(4) . . ?
 C113 C112 C117 121.4(4) . . ?
 N22 C96 C91 106.2(3) . . ?
 C95 C96 N22 132.4(4) . . ?
 C95 C96 C91 121.3(4) . . ?
 C67 C68 H68 119.2 . . ?
 C67 C68 C69 121.5(4) . . ?
 C69 C68 H68 119.2 . . ?
 C10 C9 H9 119.2 . . ?
 C8 C9 C10 121.7(4) . . ?
 C8 C9 H9 119.2 . . ?
 C19 C14 N3 111.9(3) . . ?
 C15 C14 N3 128.1(3) . . ?
 C15 C14 C19 120.0(3) . . ?
 N22 C103 C98 104.0(3) . . ?
 C102 C103 N22 133.3(4) . . ?
 C102 C103 C98 122.7(4) . . ?
 N11 C46 C51 108.0(3) . . ?
 C47 C46 N11 131.4(4) . . ?
 C47 C46 C51 120.5(4) . . ?
 C28 C29 H29 119.3 . . ?
 C28 C29 C30 121.4(4) . . ?
 C30 C29 H29 119.3 . . ?
 C32 C31 H31 121.7 . . ?
 C30 C31 C32 116.7(4) . . ?
 C30 C31 H31 121.7 . . ?
 C10 C11 C12 117.1(4) . . ?
 C10 C11 H11 121.5 . . ?
 C12 C11 H11 121.5 . . ?
 C96 C91 N21 108.2(3) . . ?
 C92 C91 N21 130.2(4) . . ?
 C92 C91 C96 121.5(4) . . ?
 C105 C110 N26 106.5(3) . . ?
 C109 C110 N26 131.3(4) . . ?
 C109 C110 C105 122.2(4) . . ?
 C25 C24 H24 121.5 . . ?
 C25 C24 C23 117.1(4) . . ?
 C23 C24 H24 121.5 . . ?
 C33 C34 H34 121.9 . . ?
 C33 C34 C35 116.3(4) . . ?
 C35 C34 H34 121.9 . . ?
 C46 C47 H47 121.0 . . ?
 C46 C47 C48 118.0(4) . . ?
 C48 C47 H47 121.0 . . ?
 C7 C8 H8 121.1 . . ?
 C9 C8 C7 117.8(4) . . ?
 C9 C8 H8 121.1 . . ?
 C34 C33 N7 130.2(4) . . ?
 C34 C33 C38 121.2(4) . . ?
 C38 C33 N7 108.5(3) . . ?
 C50 C49 H49 118.7 . . ?
 C48 C49 H49 118.7 . . ?
 C48 C49 C50 122.5(4) . . ?
 C15 C16 H16 119.1 . . ?
 C17 C16 H16 119.1 . . ?
 C17 C16 C15 121.8(4) . . ?
 C103 C102 H102 122.3 . . ?
 C101 C102 C103 115.3(5) . . ?
 C101 C102 H102 122.3 . . ?
 C102 C101 H101 118.9 . . ?
 C100 C101 C102 122.2(4) . . ?
 C100 C101 H101 118.9 . . ?
 C14 C15 C16 117.3(4) . . ?
 C14 C15 H15 121.3 . . ?
 C16 C15 H15 121.3 . . ?
 C105 C106 H106 122.0 . . ?
 C105 C106 C107 116.0(4) . . ?
 C107 C106 H106 122.0 . . ?
 C19 C18 H18 122.0 . . ?
 C17 C18 C19 116.0(4) . . ?
 C17 C18 H18 122.0 . . ?
 C77 C76 H76 119.3 . . ?
 C75 C76 C77 121.4(4) . . ?
 C75 C76 H76 119.3 . . ?
 C98 C99 H99 121.2 . . ?
 C98 C99 C100 117.6(5) . . ?
 C100 C99 H99 121.2 . . ?
 C68 C69 H69 119.3 . . ?
 C70 C69 C68 121.4(4) . . ?
 C70 C69 H69 119.3 . . ?
 N20 C86 C02W 112.1(3) . . ?
 C87 C86 N20 128.5(3) . . ?
 C87 C86 C02W 119.4(3) . . ?
 N19 C02W C86 103.8(3) . . ?
 C90 C02W N19 133.1(4) . . ?
 C90 C02W C86 123.0(4) . . ?
 N12 C51 C46 105.6(3) . . ?
 C50 C51 N12 132.7(4) . . ?
 C50 C51 C46 121.7(4) . . ?
 N9 C40 C03B 113.2(3) . . ?
 N9 C40 C41 127.4(4) . . ?
 C03B C40 C41 119.4(4) . . ?
 C02W C90 H90 121.9 . . ?
 C02W C90 C89 116.3(4) . . ?
 C89 C90 H90 121.9 . . ?
 C20 C21 H21 121.1 . . ?
 C20 C21 C22 117.9(4) . . ?
 C22 C21 H21 121.1 . . ?
 C86 C87 H87 121.1 . . ?
 C88 C87 C86 117.7(4) . . ?
 C88 C87 H87 121.1 . . ?
 C58 C53 N13 112.5(4) . . ?
 C58 C53 C54 120.0(4) . . ?
 C54 C53 N13 127.5(4) . . ?
 C29 C30 H30 119.2 . . ?
 C31 C30 C29 121.6(4) . . ?
 C31 C30 H30 119.2 . . ?
 C33 C38 N8 105.8(3) . . ?
 C37 C38 N8 131.6(4) . . ?
 C37 C38 C33 122.3(4) . . ?
 C25 C20 N4 108.1(3) . . ?
 C21 C20 N4 131.9(3) . . ?
 C21 C20 C25 120.0(3) . . ?
 C16 C17 H17 119.2 . . ?
 C18 C17 C16 121.7(4) . . ?
 C18 C17 H17 119.1 . . ?
 C53 C58 N12 104.6(3) . . ?
 C53 C58 C57 124.1(4) . . ?
 C57 C58 N12 131.3(4) . . ?
 C90 C89 H89 119.1 . . ?
 C90 C89 C88 121.8(4) . . ?
 C88 C89 H89 119.1 . . ?
 C87 C88 C89 121.8(4) . . ?
 C87 C88 H88 119.1 . . ?
 C89 C88 H88 119.1 . . ?
 C91 C92 H92 121.8 . . ?
 C93 C92 C91 116.4(4) . . ?
 C93 C92 H92 121.8 . . ?
 N8 C03B C40 103.4(3) . . ?
 C44 C03B N8 133.2(4) . . ?
 C44 C03B C40 123.4(4) . . ?
 C96 C95 H95 121.7 . . ?
 C96 C95 C94 116.7(4) . . ?
 C94 C95 H95 121.7 . . ?
 C49 C50 H50 121.6 . . ?
 C51 C50 C49 116.8(4) . . ?
 C51 C50 H50 121.6 . . ?
 C58 C57 H57 122.4 . . ?
 C56 C57 C58 115.3(5) . . ?
 C56 C57 H57 122.4 . . ?
 C101 C100 H100 119.0 . . ?
 C99 C100 C101 122.0(4) . . ?
 C99 C100 H100 119.0 . . ?
 C34 C35 H35 119.1 . . ?
 C36 C35 C34 121.9(4) . . ?
 C36 C35 H35 119.1 . . ?
 N26 C117 C116 132.0(4) . . ?
 C112 C117 N26 105.4(3) . . ?
 C112 C117 C116 122.6(4) . . ?
 C47 C48 H48 119.8 . . ?
 C49 C48 C47 120.4(4) . . ?
 C49 C48 H48 119.8 . . ?
 C84 C83 H83 120.7 . . ?
 C82 C83 C84 118.5(4) . . ?
 C82 C83 H83 120.7 . . ?
 C73 C74 H74 121.0 . . ?
 C75 C74 C73 117.9(4) . . ?
 C75 C74 H74 121.0 . . ?
 C112 C113 H113 121.4 . . ?
 C112 C113 C114 117.2(5) . . ?
 C114 C113 H113 121.4 . . ?
 C76 C75 H75 118.9 . . ?
 C74 C75 C76 122.2(4) . . ?
 C74 C75 H75 118.9 . . ?
 C71 C70 C69 117.2(4) . . ?
 C71 C70 H70 121.4 . . ?
 C69 C70 H70 121.4 . . ?
 C24 C23 H23 119.6 . . ?
 C22 C23 C24 120.8(4) . . ?
 C22 C23 H23 119.6 . . ?
 C21 C22 H22 119.1 . . ?
 C23 C22 C21 121.8(4) . . ?
 C23 C22 H22 119.1 . . ?
 C40 C41 H41 121.4 . . ?
 C42 C41 C40 117.2(5) . . ?
 C42 C41 H41 121.4 . . ?
 C53 C54 H54 121.7 . . ?
 C55 C54 C53 116.6(5) . . ?
 C55 C54 H54 121.7 . . ?
 C80 C81 H81 118.9 . . ?
 C82 C81 C80 122.2(4) . . ?
 C82 C81 H81 118.9 . . ?
 C83 C82 C81 119.9(4) . . ?
 C83 C82 H82 120.0 . . ?
 C81 C82 H82 120.0 . . ?
 C41 C42 H42 119.1 . . ?
 C41 C42 C43 121.7(5) . . ?
 C43 C42 H42 119.1 . . ?
 C42 C43 H43 119.2 . . ?
 C44 C43 C42 121.6(5) . . ?
 C44 C43 H43 119.2 . . ?
 C113 C114 H114 119.5 . . ?
 C115 C114 C113 120.9(4) . . ?
 C115 C114 H114 119.5 . . ?
 C92 C93 H93 118.7 . . ?
 C94 C93 C92 122.6(4) . . ?
 C94 C93 H93 118.7 . . ?
 C117 C116 H116 122.6 . . ?
 C115 C116 C117 114.9(4) . . ?
 C115 C116 H116 122.6 . . ?
 C110 C109 H109 122.0 . . ?
 C110 C109 C108 116.0(4) . . ?
 C108 C109 H109 122.0 . . ?
 C106 C107 H107 119.3 . . ?
 C106 C107 C108 121.4(5) . . ?
 C108 C107 H107 119.3 . . ?
 C114 C115 H115 118.5 . . ?
 C116 C115 C114 123.0(4) . . ?
 C116 C115 H115 118.5 . . ?
 C03B C44 C43 116.7(5) . . ?
 C03B C44 H44 121.7 . . ?
 C43 C44 H44 121.7 . . ?
 C57 C56 H56 119.0 . . ?
 C57 C56 C55 122.0(4) . . ?
 C55 C56 H56 119.0 . . ?
 C38 C37 H37 121.6 . . ?
 C38 C37 C36 116.8(4) . . ?
 C36 C37 H37 121.6 . . ?
 C54 C55 C56 122.0(4) . . ?
 C54 C55 H55 119.0 . . ?
 C56 C55 H55 119.0 . . ?
 C35 C36 C37 121.5(4) . . ?
 C35 C36 H36 119.3 . . ?
 C37 C36 H36 119.3 . . ?
 C109 C108 H108 118.9 . . ?
 C107 C108 C109 122.1(5) . . ?
 C107 C108 H108 118.9 . . ?
 C95 C94 H94 119.3 . . ?
 C93 C94 C95 121.5(4) . . ?
 C93 C94 H94 119.3 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 N16 C71 C66 N15 2.7(4) . . . . ?
 N16 C71 C66 C67 177.1(3) . . . . ?
 N16 C71 C70 C69 -175.0(4) . . . . ?
 N16 C78 C73 N17 -0.3(4) . . . . ?
 N16 C78 C73 C74 -178.9(3) . . . . ?
 N16 C78 C77 C76 179.5(4) . . . . ?
 N22 C96 C91 N21 -0.7(4) . . . . ?
 N22 C96 C91 C92 175.3(3) . . . . ?
 N22 C96 C95 C94 -175.0(4) . . . . ?
 N22 C103 C102 C101 179.4(4) . . . . ?
 N5 C25 C24 C23 178.0(4) . . . . ?
 N5 C25 C20 N4 2.7(4) . . . . ?
 N5 C25 C20 C21 -175.9(3) . . . . ?
 N5 C32 C31 C30 -177.5(4) . . . . ?
 N6 C27 C28 C29 178.2(3) . . . . ?
 N6 C27 C32 N5 -0.5(4) . . . . ?
 N6 C27 C32 C31 -179.0(3) . . . . ?
 N21 C62 C63 C104 6.1(5) . . . . ?
 N21 C62 C63 C64 178.5(3) . . . . ?
 N21 C91 C92 C93 176.7(4) . . . . ?
 N25 C105 C110 N26 -0.2(4) . . . . ?
 N25 C105 C110 C109 179.5(4) . . . . ?
 N25 C105 C106 C107 179.3(4) . . . . ?
 N25 C64 C63 C104 -11.9(5) . . . . ?
 N25 C64 C63 C62 175.8(3) . . . . ?
 N15 C66 C67 C68 171.7(4) . . . . ?
 N15 C60 C61 N18 -5.9(5) . . . . ?
 N15 C60 C61 C62 169.4(3) . . . . ?
 N1 C7 C12 N2 -2.3(4) . . . . ?
 N1 C7 C12 C11 175.4(3) . . . . ?
 N1 C7 C8 C9 -173.0(4) . . . . ?
 N18 C61 C62 N21 2.6(5) . . . . ?
 N18 C61 C62 C63 179.0(3) . . . . ?
 N18 C79 C84 N19 -1.7(4) . . . . ?
 N18 C79 C84 C83 179.7(3) . . . . ?
 N18 C79 C80 C81 -178.6(4) . . . . ?
 N27 C112 C117 N26 1.2(4) . . . . ?
 N27 C112 C117 C116 -179.9(3) . . . . ?
 N27 C112 C113 C114 179.9(4) . . . . ?
 N4 C2 C1 N1 7.5(5) . . . . ?
 N4 C2 C1 C6 -176.9(3) . . . . ?
 N19 C84 C83 C82 -179.1(4) . . . . ?
 N19 C02W C90 C89 178.8(4) . . . . ?
 N3 C14 C15 C16 179.5(3) . . . . ?
 N2 C19 C14 N3 -1.1(4) . . . . ?
 N2 C19 C14 C15 178.0(3) . . . . ?
 N2 C19 C18 C17 -178.2(4) . . . . ?
 N2 C12 C11 C10 176.1(4) . . . . ?
 N7 C3 C2 N4 -3.3(5) . . . . ?
 N7 C3 C2 C1 173.0(3) . . . . ?
 N7 C3 C4 C5 -178.7(3) . . . . ?
 N7 C3 C4 C45 -7.9(5) . . . . ?
 N7 C33 C38 N8 1.1(4) . . . . ?
 N7 C33 C38 C37 176.6(4) . . . . ?
 N8 C38 C37 C36 175.4(4) . . . . ?
 N8 C03B C44 C43 179.9(4) . . . . ?
 N17 C73 C74 C75 -179.0(4) . . . . ?
 N20 C86 C02W N19 0.8(4) . . . . ?
 N20 C86 C02W C90 179.0(3) . . . . ?
 N20 C86 C87 C88 -179.8(4) . . . . ?
 N26 C110 C109 C108 -179.4(4) . . . . ?
 N26 C117 C116 C115 179.0(4) . . . . ?
 N11 C5 C4 C3 -177.1(3) . . . . ?
 N11 C5 C4 C45 11.9(5) . . . . ?
 N11 C46 C47 C48 176.9(4) . . . . ?
 N11 C46 C51 N12 -0.4(4) . . . . ?
 N11 C46 C51 C50 -177.8(4) . . . . ?
 N9 C40 C03B N8 -0.3(4) . . . . ?
 N9 C40 C03B C44 179.0(4) . . . . ?
 N9 C40 C41 C42 -178.9(4) . . . . ?
 N13 C53 C58 N12 1.4(4) . . . . ?
 N13 C53 C58 C57 -178.1(4) . . . . ?
 N13 C53 C54 C55 177.9(4) . . . . ?
 N12 C51 C50 C49 -175.8(4) . . . . ?
 N12 C58 C57 C56 -178.8(4) . . . . ?
 N23 C98 C103 N22 0.2(4) . . . . ?
 N23 C98 C103 C102 -179.6(3) . . . . ?
 N23 C98 C99 C100 180.0(4) . . . . ?
 C26 N5 C25 C24 177.1(4) . . . . ?
 C26 N5 C25 C20 -3.6(4) . . . . ?
 C26 N5 C32 C27 -0.1(3) . . . . ?
 C26 N5 C32 C31 178.1(4) . . . . ?
 C26 N6 C27 C28 -176.5(3) . . . . ?
 C26 N6 C27 C32 0.9(4) . . . . ?
 C26 N4 C2 C3 114.5(4) . . . . ?
 C26 N4 C2 C1 -61.7(4) . . . . ?
 C26 N4 C20 C25 -0.8(4) . . . . ?
 C26 N4 C20 C21 177.6(4) . . . . ?
 C27 N6 C26 N5 -1.0(4) . . . . ?
 C27 N6 C26 N4 179.8(4) . . . . ?
 C27 C28 C29 C30 0.2(6) . . . . ?
 C27 C32 C31 C30 0.4(5) . . . . ?
 C71 N16 C72 N15 -0.2(4) . . . . ?
 C71 N16 C72 N17 176.8(3) . . . . ?
 C71 N16 C78 C73 -171.7(4) . . . . ?
 C71 N16 C78 C77 9.9(8) . . . . ?
 C71 C66 C67 C68 -1.3(5) . . . . ?
 C66 N15 C72 N16 1.9(4) . . . . ?
 C66 N15 C72 N17 -174.5(4) . . . . ?
 C66 N15 C60 C65 -132.9(4) . . . . ?
 C66 N15 C60 C61 50.2(5) . . . . ?
 C66 C71 C70 C69 -0.3(6) . . . . ?
 C66 C67 C68 C69 0.7(6) . . . . ?
 C111 N25 C105 C110 1.9(4) . . . . ?
 C111 N25 C105 C106 -179.7(4) . . . . ?
 C111 N25 C64 C65 118.5(4) . . . . ?
 C111 N25 C64 C63 -61.3(5) . . . . ?
 C111 N27 C112 C117 -1.8(4) . . . . ?
 C111 N27 C112 C113 178.6(4) . . . . ?
 C111 N26 C110 C105 -1.5(4) . . . . ?
 C111 N26 C110 C109 178.7(4) . . . . ?
 C111 N26 C117 C112 0.0(4) . . . . ?
 C111 N26 C117 C116 -178.8(4) . . . . ?
 C72 N16 C71 C66 -1.5(4) . . . . ?
 C72 N16 C71 C70 173.8(4) . . . . ?
 C72 N16 C78 C73 -1.3(4) . . . . ?
 C72 N16 C78 C77 -179.7(4) . . . . ?
 C72 N15 C66 C71 -2.8(4) . . . . ?
 C72 N15 C66 C67 -176.5(4) . . . . ?
 C72 N15 C60 C65 69.2(4) . . . . ?
 C72 N15 C60 C61 -107.7(4) . . . . ?
 C72 N17 C73 C78 1.8(4) . . . . ?
 C72 N17 C73 C74 -179.8(4) . . . . ?
 C67 C68 C69 C70 0.1(6) . . . . ?
 C7 N1 C13 N3 175.6(4) . . . . ?
 C7 N1 C13 N2 -2.5(4) . . . . ?
 C7 N1 C1 C6 135.9(4) . . . . ?
 C7 N1 C1 C2 -48.3(5) . . . . ?
 C7 C12 C11 C10 -0.8(5) . . . . ?
 C28 C27 C32 N5 177.1(3) . . . . ?
 C28 C27 C32 C31 -1.3(5) . . . . ?
 C28 C29 C30 C31 -1.1(6) . . . . ?
 C118 C65 C60 N15 11.5(5) . . . . ?
 C118 C65 C60 C61 -171.6(3) . . . . ?
 C118 C65 C64 N25 -2.5(5) . . . . ?
 C118 C65 C64 C63 177.3(3) . . . . ?
 C13 N1 C7 C12 2.9(4) . . . . ?
 C13 N1 C7 C8 177.1(4) . . . . ?
 C13 N1 C1 C6 -68.8(4) . . . . ?
 C13 N1 C1 C2 107.0(4) . . . . ?
 C13 N3 C14 C19 -0.7(4) . . . . ?
 C13 N3 C14 C15 -179.7(4) . . . . ?
 C13 N2 C19 C14 2.3(4) . . . . ?
 C13 N2 C19 C18 -179.7(4) . . . . ?
 C13 N2 C12 C7 0.7(4) . . . . ?
 C13 N2 C12 C11 -176.6(4) . . . . ?
 C6 C5 C4 C3 4.2(5) . . . . ?
 C6 C5 C4 C45 -166.8(3) . . . . ?
 C3 N7 C39 N8 167.9(3) . . . . ?
 C3 N7 C39 N9 -12.0(6) . . . . ?
 C3 N7 C33 C34 8.6(7) . . . . ?
 C3 N7 C33 C38 -168.3(3) . . . . ?
 C3 C2 C1 N1 -168.8(3) . . . . ?
 C3 C2 C1 C6 6.8(5) . . . . ?
 C97 N22 C96 C91 -0.3(4) . . . . ?
 C97 N22 C96 C95 177.0(4) . . . . ?
 C97 N22 C103 C98 0.7(4) . . . . ?
 C97 N22 C103 C102 -179.5(4) . . . . ?
 C97 N21 C62 C61 45.9(5) . . . . ?
 C97 N21 C62 C63 -130.6(4) . . . . ?
 C97 N21 C91 C96 1.4(4) . . . . ?
 C97 N21 C91 C92 -174.0(4) . . . . ?
 C97 N23 C98 C103 -1.1(4) . . . . ?
 C97 N23 C98 C99 177.3(4) . . . . ?
 C25 N5 C26 N6 -176.2(3) . . . . ?
 C25 N5 C26 N4 3.2(4) . . . . ?
 C25 N5 C32 C27 174.9(4) . . . . ?
 C25 N5 C32 C31 -6.8(8) . . . . ?
 C25 C24 C23 C22 -1.4(6) . . . . ?
 C32 N5 C26 N6 0.7(4) . . . . ?
 C32 N5 C26 N4 -179.9(3) . . . . ?
 C32 N5 C25 C24 2.3(8) . . . . ?
 C32 N5 C25 C20 -178.5(4) . . . . ?
 C32 C27 C28 C29 1.0(5) . . . . ?
 C32 C31 C30 C29 0.8(6) . . . . ?
 C65 C60 C61 N18 177.3(3) . . . . ?
 C65 C60 C61 C62 -7.4(5) . . . . ?
 C65 C64 C63 C104 168.3(3) . . . . ?
 C65 C64 C63 C62 -4.1(5) . . . . ?
 C60 N15 C66 C71 -162.8(3) . . . . ?
 C60 N15 C66 C67 23.6(6) . . . . ?
 C60 N15 C72 N16 164.6(3) . . . . ?
 C60 N15 C72 N17 -11.7(6) . . . . ?
 C60 C65 C64 N25 -179.5(3) . . . . ?
 C60 C65 C64 C63 0.4(5) . . . . ?
 C60 C61 C62 N21 -172.8(3) . . . . ?
 C60 C61 C62 C63 3.6(5) . . . . ?
 C61 N18 C79 C84 -160.2(3) . . . . ?
 C61 N18 C79 C80 21.2(6) . . . . ?
 C61 N18 C85 N19 163.3(3) . . . . ?
 C61 N18 C85 N20 -14.2(6) . . . . ?
 C61 C62 C63 C104 -170.3(3) . . . . ?
 C61 C62 C63 C64 2.0(5) . . . . ?
 C79 N18 C61 C60 -141.7(4) . . . . ?
 C79 N18 C61 C62 43.1(5) . . . . ?
 C79 N18 C85 N19 2.3(4) . . . . ?
 C79 N18 C85 N20 -175.3(4) . . . . ?
 C79 C84 C83 C82 -1.0(6) . . . . ?
 C79 C80 C81 C82 -2.0(6) . . . . ?
 C2 N4 C26 N5 -162.3(3) . . . . ?
 C2 N4 C26 N6 16.9(6) . . . . ?
 C2 N4 C20 C25 159.1(3) . . . . ?
 C2 N4 C20 C21 -22.6(6) . . . . ?
 C2 C3 C4 C5 -2.7(5) . . . . ?
 C2 C3 C4 C45 168.1(3) . . . . ?
 C5 N11 C52 N13 2.6(7) . . . . ?
 C5 N11 C52 N12 179.2(3) . . . . ?
 C5 N11 C46 C47 4.2(7) . . . . ?
 C5 N11 C46 C51 -179.1(3) . . . . ?
 C5 C6 C1 N1 170.6(3) . . . . ?
 C5 C6 C1 C2 -5.3(5) . . . . ?
 C84 N19 C85 N18 -3.4(4) . . . . ?
 C84 N19 C85 N20 174.6(3) . . . . ?
 C84 N19 C02W C86 -171.7(5) . . . . ?
 C84 N19 C02W C90 10.4(8) . . . . ?
 C84 C79 C80 C81 2.9(5) . . . . ?
 C84 C83 C82 C81 1.9(6) . . . . ?
 C10 C9 C8 C7 -1.4(6) . . . . ?
 C19 N2 C13 N1 175.1(3) . . . . ?
 C19 N2 C13 N3 -3.2(4) . . . . ?
 C19 N2 C12 C7 -169.3(4) . . . . ?
 C19 N2 C12 C11 13.4(8) . . . . ?
 C19 C14 C15 C16 0.6(5) . . . . ?
 C19 C18 C17 C16 1.0(6) . . . . ?
 C1 N1 C7 C12 160.3(3) . . . . ?
 C1 N1 C7 C8 -25.5(6) . . . . ?
 C1 N1 C13 N3 14.4(6) . . . . ?
 C1 N1 C13 N2 -163.6(3) . . . . ?
 C1 C6 C5 N11 -178.9(3) . . . . ?
 C1 C6 C5 C4 -0.2(5) . . . . ?
 C39 N7 C3 C2 -45.5(5) . . . . ?
 C39 N7 C3 C4 130.4(4) . . . . ?
 C39 N7 C33 C34 176.1(4) . . . . ?
 C39 N7 C33 C38 -0.8(4) . . . . ?
 C39 N8 C38 C33 -1.0(4) . . . . ?
 C39 N8 C38 C37 -175.9(5) . . . . ?
 C39 N8 C03B C40 0.2(4) . . . . ?
 C39 N8 C03B C44 -179.0(5) . . . . ?
 C39 N9 C40 C03B 0.3(4) . . . . ?
 C39 N9 C40 C41 -179.2(4) . . . . ?
 C78 N16 C71 C66 168.6(4) . . . . ?
 C78 N16 C71 C70 -16.1(8) . . . . ?
 C78 N16 C72 N15 -174.2(3) . . . . ?
 C78 N16 C72 N17 2.9(4) . . . . ?
 C78 C73 C74 C75 -0.7(5) . . . . ?
 C78 C77 C76 C75 -1.5(6) . . . . ?
 C4 C3 C2 N4 -179.1(3) . . . . ?
 C4 C3 C2 C1 -2.9(5) . . . . ?
 C105 N25 C111 N27 171.8(4) . . . . ?
 C105 N25 C111 N26 -2.8(4) . . . . ?
 C105 N25 C64 C65 -54.0(5) . . . . ?
 C105 N25 C64 C63 126.2(4) . . . . ?
 C105 C110 C109 C108 0.9(6) . . . . ?
 C105 C106 C107 C108 2.1(7) . . . . ?
 C12 N2 C13 N1 1.1(4) . . . . ?
 C12 N2 C13 N3 -177.3(3) . . . . ?
 C12 N2 C19 C14 172.7(5) . . . . ?
 C12 N2 C19 C18 -9.4(8) . . . . ?
 C12 C7 C8 C9 0.7(5) . . . . ?
 C64 N25 C111 N27 -2.0(6) . . . . ?
 C64 N25 C111 N26 -176.6(3) . . . . ?
 C64 N25 C105 C110 175.3(3) . . . . ?
 C64 N25 C105 C106 -6.3(6) . . . . ?
 C64 C65 C60 N15 -171.5(3) . . . . ?
 C64 C65 C60 C61 5.5(5) . . . . ?
 C85 N18 C61 C60 61.4(5) . . . . ?
 C85 N18 C61 C62 -113.9(4) . . . . ?
 C85 N18 C79 C84 -0.3(4) . . . . ?
 C85 N18 C79 C80 -178.9(4) . . . . ?
 C85 N19 C84 C79 3.1(4) . . . . ?
 C85 N19 C84 C83 -178.5(4) . . . . ?
 C85 N19 C02W C86 -0.5(4) . . . . ?
 C85 N19 C02W C90 -178.4(4) . . . . ?
 C85 N20 C86 C02W -0.7(4) . . . . ?
 C85 N20 C86 C87 179.0(4) . . . . ?
 C98 N23 C97 N22 1.7(4) . . . . ?
 C98 N23 C97 N21 -177.8(4) . . . . ?
 C98 C103 C102 C101 -0.8(6) . . . . ?
 C98 C99 C100 C101 0.7(6) . . . . ?
 C59 C6 C5 N11 3.3(5) . . . . ?
 C59 C6 C5 C4 -178.0(3) . . . . ?
 C59 C6 C1 N1 -11.7(5) . . . . ?
 C59 C6 C1 C2 172.4(3) . . . . ?
 C73 N17 C72 N16 -2.9(4) . . . . ?
 C73 N17 C72 N15 173.2(4) . . . . ?
 C73 C78 C77 C76 1.3(6) . . . . ?
 C73 C74 C75 C76 0.5(6) . . . . ?
 C62 N21 C97 N22 -170.3(3) . . . . ?
 C62 N21 C97 N23 9.2(6) . . . . ?
 C62 N21 C91 C96 170.0(3) . . . . ?
 C62 N21 C91 C92 -5.5(6) . . . . ?
 C80 C79 C84 N19 177.1(3) . . . . ?
 C80 C79 C84 C83 -1.5(6) . . . . ?
 C80 C81 C82 C83 -0.4(7) . . . . ?
 C77 C78 C73 N17 178.3(3) . . . . ?
 C77 C78 C73 C74 -0.3(5) . . . . ?
 C77 C76 C75 C74 0.6(6) . . . . ?
 C52 N11 C5 C6 -122.5(4) . . . . ?
 C52 N11 C5 C4 58.9(5) . . . . ?
 C52 N11 C46 C47 -176.3(4) . . . . ?
 C52 N11 C46 C51 0.4(4) . . . . ?
 C52 N13 C53 C58 -0.8(4) . . . . ?
 C52 N13 C53 C54 -178.4(4) . . . . ?
 C52 N12 C51 C46 0.3(4) . . . . ?
 C52 N12 C51 C50 177.2(4) . . . . ?
 C52 N12 C58 C53 -1.3(4) . . . . ?
 C52 N12 C58 C57 178.2(4) . . . . ?
 C112 N27 C111 N25 -172.3(4) . . . . ?
 C112 N27 C111 N26 1.9(4) . . . . ?
 C112 C117 C116 C115 0.4(6) . . . . ?
 C112 C113 C114 C115 -0.6(7) . . . . ?
 C96 N22 C97 N21 1.2(4) . . . . ?
 C96 N22 C97 N23 -178.4(3) . . . . ?
 C96 N22 C103 C98 175.5(5) . . . . ?
 C96 N22 C103 C102 -4.7(8) . . . . ?
 C96 C91 C92 C93 1.7(6) . . . . ?
 C96 C95 C94 C93 -1.0(8) . . . . ?
 C68 C69 C70 C71 -0.4(6) . . . . ?
 C9 C10 C11 C12 0.1(6) . . . . ?
 C14 N3 C13 N1 -175.4(4) . . . . ?
 C14 N3 C13 N2 2.5(4) . . . . ?
 C14 C19 C18 C17 -0.6(5) . . . . ?
 C103 N22 C97 N21 178.0(3) . . . . ?
 C103 N22 C97 N23 -1.6(4) . . . . ?
 C103 N22 C96 C91 -175.0(5) . . . . ?
 C103 N22 C96 C95 2.4(8) . . . . ?
 C103 C98 C99 C100 -1.7(6) . . . . ?
 C103 C102 C101 C100 -0.2(6) . . . . ?
 C46 N11 C5 C6 57.0(5) . . . . ?
 C46 N11 C5 C4 -121.7(4) . . . . ?
 C46 N11 C52 N13 -176.9(4) . . . . ?
 C46 N11 C52 N12 -0.3(4) . . . . ?
 C46 C47 C48 C49 -0.5(6) . . . . ?
 C46 C51 C50 C49 0.8(6) . . . . ?
 C11 C10 C9 C8 1.1(6) . . . . ?
 C91 N21 C97 N22 -1.6(4) . . . . ?
 C91 N21 C97 N23 177.9(4) . . . . ?
 C91 N21 C62 C61 -120.7(4) . . . . ?
 C91 N21 C62 C63 62.9(5) . . . . ?
 C91 C96 C95 C94 2.0(6) . . . . ?
 C91 C92 C93 C94 -0.7(7) . . . . ?
 C110 N26 C111 N25 2.7(4) . . . . ?
 C110 N26 C111 N27 -172.9(3) . . . . ?
 C110 N26 C117 C112 166.4(5) . . . . ?
 C110 N26 C117 C116 -12.4(8) . . . . ?
 C110 C105 C106 C107 -2.4(6) . . . . ?
 C110 C109 C108 C107 -1.2(8) . . . . ?
 C24 C25 C20 N4 -178.0(3) . . . . ?
 C24 C25 C20 C21 3.4(6) . . . . ?
 C24 C23 C22 C21 1.8(7) . . . . ?
 C34 C33 C38 N8 -176.1(4) . . . . ?
 C34 C33 C38 C37 -0.6(7) . . . . ?
 C34 C35 C36 C37 0.2(8) . . . . ?
 C47 C46 C51 N12 176.7(3) . . . . ?
 C47 C46 C51 C50 -0.6(6) . . . . ?
 C8 C7 C12 N2 -177.2(3) . . . . ?
 C8 C7 C12 C11 0.4(5) . . . . ?
 C33 N7 C3 C2 119.7(4) . . . . ?
 C33 N7 C3 C4 -64.3(5) . . . . ?
 C33 N7 C39 N8 0.2(4) . . . . ?
 C33 N7 C39 N9 -179.7(4) . . . . ?
 C33 C34 C35 C36 0.4(7) . . . . ?
 C33 C38 C37 C36 1.2(7) . . . . ?
 C102 C101 C100 C99 0.2(7) . . . . ?
 C15 C16 C17 C18 -0.7(6) . . . . ?
 C106 C105 C110 N26 -178.8(3) . . . . ?
 C106 C105 C110 C109 1.0(6) . . . . ?
 C106 C107 C108 C109 -0.3(9) . . . . ?
 C18 C19 C14 N3 -179.3(3) . . . . ?
 C18 C19 C14 C15 -0.2(5) . . . . ?
 C99 C98 C103 N22 -178.3(3) . . . . ?
 C99 C98 C103 C102 1.9(6) . . . . ?
 C86 N20 C85 N18 177.8(4) . . . . ?
 C86 N20 C85 N19 0.4(4) . . . . ?
 C86 C02W C90 C89 1.2(6) . . . . ?
 C86 C87 C88 C89 0.5(6) . . . . ?
 C02W N19 C84 C79 174.1(4) . . . . ?
 C02W N19 C84 C83 -7.5(8) . . . . ?
 C02W N19 C85 N18 -178.0(3) . . . . ?
 C02W N19 C85 N20 0.0(4) . . . . ?
 C02W C86 C87 C88 -0.1(6) . . . . ?
 C02W C90 C89 C88 -0.7(6) . . . . ?
 C51 N12 C52 N11 0.0(4) . . . . ?
 C51 N12 C52 N13 177.3(3) . . . . ?
 C51 N12 C58 C53 -175.4(5) . . . . ?
 C51 N12 C58 C57 4.0(8) . . . . ?
 C51 C46 C47 C48 0.5(6) . . . . ?
 C40 N9 C39 N7 179.7(4) . . . . ?
 C40 N9 C39 N8 -0.1(4) . . . . ?
 C40 C03B C44 C43 0.9(7) . . . . ?
 C40 C41 C42 C43 -1.4(7) . . . . ?
 C90 C89 C88 C87 -0.1(6) . . . . ?
 C87 C86 C02W N19 -179.0(3) . . . . ?
 C87 C86 C02W C90 -0.8(6) . . . . ?
 C53 N13 C52 N11 176.3(4) . . . . ?
 C53 N13 C52 N12 -0.1(4) . . . . ?
 C53 C58 C57 C56 0.6(6) . . . . ?
 C53 C54 C55 C56 -0.8(7) . . . . ?
 C38 N8 C39 N7 0.5(4) . . . . ?
 C38 N8 C39 N9 -179.6(3) . . . . ?
 C38 N8 C03B C40 179.5(5) . . . . ?
 C38 N8 C03B C44 0.3(9) . . . . ?
 C38 C37 C36 C35 -1.0(8) . . . . ?
 C20 N4 C26 N5 -1.4(4) . . . . ?
 C20 N4 C26 N6 177.8(4) . . . . ?
 C20 N4 C2 C3 -42.5(5) . . . . ?
 C20 N4 C2 C1 141.2(3) . . . . ?
 C20 C25 C24 C23 -1.2(6) . . . . ?
 C20 C21 C22 C23 0.4(6) . . . . ?
 C17 C16 C15 C14 -0.2(6) . . . . ?
 C58 N12 C52 N11 -176.4(3) . . . . ?
 C58 N12 C52 N13 0.9(5) . . . . ?
 C58 N12 C51 C46 174.2(5) . . . . ?
 C58 N12 C51 C50 -8.8(8) . . . . ?
 C58 C53 C54 C55 0.4(6) . . . . ?
 C58 C57 C56 C55 -0.9(7) . . . . ?
 C92 C93 C94 C95 0.3(9) . . . . ?
 C03B N8 C39 N7 -179.9(3) . . . . ?
 C03B N8 C39 N9 0.0(4) . . . . ?
 C03B N8 C38 C33 179.7(5) . . . . ?
 C03B N8 C38 C37 4.8(9) . . . . ?
 C03B C40 C41 C42 1.7(6) . . . . ?
 C95 C96 C91 N21 -178.4(4) . . . . ?
 C95 C96 C91 C92 -2.5(6) . . . . ?
 C50 C49 C48 C47 0.7(7) . . . . ?
 C57 C56 C55 C54 1.1(8) . . . . ?
 C35 C34 C33 N7 -176.7(4) . . . . ?
 C35 C34 C33 C38 -0.2(6) . . . . ?
 C117 N26 C111 N25 174.4(3) . . . . ?
 C117 N26 C111 N27 -1.2(4) . . . . ?
 C117 N26 C110 C105 -167.6(4) . . . . ?
 C117 N26 C110 C109 12.7(8) . . . . ?
 C117 C112 C113 C114 0.3(6) . . . . ?
 C117 C116 C115 C114 -0.7(7) . . . . ?
 C48 C49 C50 C51 -0.8(6) . . . . ?
 C113 C112 C117 N26 -179.2(4) . . . . ?
 C113 C112 C117 C116 -0.2(6) . . . . ?
 C113 C114 C115 C116 0.9(8) . . . . ?
 C70 C71 C66 N15 -173.3(3) . . . . ?
 C70 C71 C66 C67 1.2(5) . . . . ?
 C22 C21 C20 N4 178.9(4) . . . . ?
 C22 C21 C20 C25 -2.9(5) . . . . ?
 C41 C40 C03B N8 179.2(3) . . . . ?
 C41 C40 C03B C44 -1.5(6) . . . . ?
 C41 C42 C43 C44 0.8(8) . . . . ?
 C54 C53 C58 N12 179.2(4) . . . . ?
 C54 C53 C58 C57 -0.3(6) . . . . ?
 C42 C43 C44 C03B -0.5(7) . . . . ?

_smtbx_masks_special_details
;
A solvent mask was calculated and 194 electrons were 
found in a volume of 904Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1DCM and 1H2O per Asymmetric Unit 
which account for 208 electrons 
per unit cell.
;
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.000 0.131 0.000 904.4 193.6 '4 CCl2H4O'

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.315
_oxdiff_exptl_absorpt_empirical_full_min  0.809
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.36(19)
 2 0.64(19)

