data_mo_D8V5310_0m-1
_audit_creation_method
;FinalCif V125 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_audit_contact_author_address
;Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100
 Copenhagen Ø, Denmark
;
_audit_contact_author_email       vbrp@chem.ku.dk
_audit_contact_author_name        'Viktor B. R. Pedersen'
_publ_contact_author_id_orcid     0000-0003-0661-6351
_publ_section_references
;Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_shelx_SHELXL_version_number      '2019/2'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_formula_sum             'C30 H26 Br4'
_chemical_formula_moiety          'C30 H26 Br4'
_chemical_formula_weight          706.15
_chemical_melting_point           ?
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/n'
_space_group_name_Hall            '-P 2yn'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                    13.2258(8)
_cell_length_b                    7.3391(4)
_cell_length_c                    13.3672(7)
_cell_angle_alpha                 90
_cell_angle_beta                  95.467(2)
_cell_angle_gamma                 90
_cell_volume                      1291.59(13)
_cell_formula_units_Z             2
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     9946
_cell_measurement_theta_min       3.0945
_cell_measurement_theta_max       34.329
_exptl_crystal_description        Prism
_exptl_crystal_colour             yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.816
_exptl_crystal_F_000              692
_exptl_crystal_size_max           0.198
_exptl_crystal_size_mid           0.157
_exptl_crystal_size_min           0.057
_exptl_absorpt_coefficient_mu     6.250
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.591
_exptl_absorpt_correction_T_max   0.7468
_exptl_absorpt_process_details
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_absorpt_special_details    ?
_shelx_estimated_absorpt_T_min    0.371
_shelx_estimated_absorpt_T_max    0.717
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_special_details            ?
_diffrn_ambient_temperature       100(2)
_diffrn_ambient_environment       N~2~
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_monochromator   'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe           x-ray
_diffrn_source                    'microfocus sealed X-ray tube'
_diffrn_source_type               'Incoatec I\ms'
_diffrn_source_voltage            50.0
_diffrn_source_current            1.0
_diffrn_detector                  CPAD
_diffrn_detector_type             'Bruker PHOTON II'
_diffrn_detector_area_resol_mean  7.41
_diffrn_measurement_device        'three-circle diffractometer'
_diffrn_measurement_device_type   'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method        'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number             27084
_diffrn_reflns_av_unetI/netI      0.0364
_diffrn_reflns_av_R_equivalents   0.0635
_diffrn_reflns_theta_min          2.277
_diffrn_reflns_theta_max          28.699
_diffrn_reflns_theta_full         25.242
_diffrn_reflns_limit_h_min        -17
_diffrn_reflns_limit_h_max        17
_diffrn_reflns_limit_k_min        -9
_diffrn_reflns_limit_k_max        9
_diffrn_reflns_limit_l_min        -18
_diffrn_reflns_limit_l_max        14
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total              3334
_reflns_number_gt                 2922
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;
_computing_data_collection        'Bruker BIS V6.2.14/2020-04-30'
_computing_cell_refinement        'SAINT V8.40A'
_computing_data_reduction         'SAINT V8.40A'
_computing_structure_solution     'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement   'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details      'w=1/[σ²(Fo²)+(0.0239P)²+0.6108P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_number_reflns          3334
_refine_ls_number_parameters      157
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0321
_refine_ls_R_factor_gt            0.0251
_refine_ls_wR_factor_ref          0.0602
_refine_ls_wR_factor_gt           0.0579
_refine_ls_goodness_of_fit_ref    1.080
_refine_ls_restrained_S_all       1.080
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
_refine_diff_density_max          0.507
_refine_diff_density_min          -0.636
_refine_diff_density_rms          0.117
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C' 'C' 0.0033 0.0016 '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'
'Br' 'Br' -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
Br1 Br 0.29892(2) 0.63650(3) 0.30213(2) 0.01543(7) Uani 1 1 d . . . . .
C1 C 0.42044(14) 0.6095(2) 0.61240(15) 0.0093(4) Uani 1 1 d . . . . .
Br2 Br 0.27288(2) 0.33569(3) 0.45940(2) 0.01515(7) Uani 1 1 d . . . . .
C2 C 0.39622(14) 0.4607(3) 0.67120(15) 0.0099(4) Uani 1 1 d . . . . .
H2 H 0.360185 0.360102 0.640588 0.012 Uiso 1 1 calc R U . . .
C3 C 0.42458(14) 0.4592(2) 0.77425(15) 0.0098(4) Uani 1 1 d . . . . .
C4 C 0.48072(15) 0.6061(3) 0.81784(15) 0.0121(4) Uani 1 1 d . . . . .
H4 H 0.500465 0.605415 0.888057 0.014 Uiso 1 1 calc R U . . .
C5 C 0.50796(15) 0.7526(3) 0.76017(15) 0.0121(4) Uani 1 1 d . . . . .
H5 H 0.547176 0.850073 0.790283 0.015 Uiso 1 1 calc R U . . .
C6 C 0.47708(14) 0.7546(2) 0.65808(14) 0.0093(4) Uani 1 1 d . . . . .
C7 C 0.39576(15) 0.6547(2) 0.50379(15) 0.0090(4) Uani 1 1 d . . . . .
C8 C 0.33639(15) 0.5603(3) 0.43508(15) 0.0107(4) Uani 1 1 d . . . . .
C9 C 0.39588(15) 0.3015(3) 0.84160(15) 0.0114(4) Uani 1 1 d . . . . .
C10 C 0.33549(17) 0.1523(3) 0.78209(17) 0.0163(4) Uani 1 1 d . . . . .
H10A H 0.318839 0.054926 0.827957 0.024 Uiso 1 1 calc R U . . .
H10B H 0.376382 0.102253 0.731176 0.024 Uiso 1 1 calc R U . . .
H10C H 0.272658 0.204144 0.749091 0.024 Uiso 1 1 calc R U . . .
C11 C 0.49324(14) 0.8929(3) 0.58244(14) 0.0090(4) Uani 1 1 d . . . . .
C12 C 0.55456(15) 1.1656(2) 0.51102(15) 0.0092(4) Uani 1 1 d . . . . .
C13 C 0.54697(14) 1.0558(3) 0.59519(14) 0.0104(4) Uani 1 1 d . . . . .
H13 H 0.577596 1.091211 0.659426 0.012 Uiso 1 1 calc R U . . .
C14 C 0.49348(16) 0.2167(3) 0.89362(16) 0.0154(4) Uani 1 1 d . . . . .
H14A H 0.475682 0.116329 0.937021 0.023 Uiso 1 1 calc R U . . .
H14B H 0.531492 0.309495 0.934294 0.023 Uiso 1 1 calc R U . . .
H14C H 0.535435 0.170132 0.842669 0.023 Uiso 1 1 calc R U . . .
C15 C 0.32980(17) 0.3753(3) 0.92187(16) 0.0168(4) Uani 1 1 d . . . . .
H15A H 0.317177 0.277610 0.969085 0.025 Uiso 1 1 calc R U . . .
H15B H 0.264946 0.419227 0.889055 0.025 Uiso 1 1 calc R U . . .
H15C H 0.365369 0.475861 0.958382 0.025 Uiso 1 1 calc R U . . .


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
Br1 C8 1.884(2) . ?
C1 C2 1.400(3) . ?
C1 C6 1.408(3) . ?
C1 C7 1.495(3) . ?
Br2 C8 1.8923(19) . ?
C2 C3 1.393(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.404(3) . ?
C3 C9 1.536(3) . ?
C4 C5 1.391(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(3) . ?
C5 H5 0.9500 . ?
C6 C11 1.463(3) . ?
C7 C8 1.343(3) . ?
C7 C12 1.495(2) 3_676 ?
C9 C10 1.533(3) . ?
C9 C14 1.538(3) . ?
C9 C15 1.545(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.393(3) . ?
C11 C12 1.412(3) 3_676 ?
C12 C13 1.395(3) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

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
C2 C1 C6 119.17(18) . . ?
C2 C1 C7 132.69(18) . . ?
C6 C1 C7 108.13(16) . . ?
C3 C2 C1 120.46(18) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 119.09(17) . . ?
C2 C3 C9 121.84(17) . . ?
C4 C3 C9 119.06(17) . . ?
C5 C4 C3 121.24(19) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C6 C5 C4 119.07(18) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C1 120.91(17) . . ?
C5 C6 C11 129.69(17) . . ?
C1 C6 C11 109.39(17) . . ?
C8 C7 C1 127.52(17) . . ?
C8 C7 C12 126.90(18) . 3_676 ?
C1 C7 C12 105.46(16) . 3_676 ?
C7 C8 Br1 125.19(15) . . ?
C7 C8 Br2 124.91(15) . . ?
Br1 C8 Br2 109.84(10) . . ?
C10 C9 C3 112.32(17) . . ?
C10 C9 C14 108.56(16) . . ?
C3 C9 C14 109.05(15) . . ?
C10 C9 C15 108.04(16) . . ?
C3 C9 C15 109.33(16) . . ?
C14 C9 C15 109.50(17) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C12 123.31(17) . 3_676 ?
C13 C11 C6 128.13(18) . . ?
C12 C11 C6 108.55(17) 3_676 . ?
C13 C12 C11 118.53(17) . 3_676 ?
C13 C12 C7 133.03(18) . 3_676 ?
C11 C12 C7 108.44(16) 3_676 3_676 ?
C11 C13 C12 118.16(18) . . ?
C11 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

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
C6 C1 C2 C3 2.3(3) . . . . ?
C7 C1 C2 C3 -175.90(18) . . . . ?
C1 C2 C3 C4 -2.1(3) . . . . ?
C1 C2 C3 C9 177.71(17) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C9 C3 C4 C5 -179.55(17) . . . . ?
C3 C4 C5 C6 1.3(3) . . . . ?
C4 C5 C6 C1 -1.1(3) . . . . ?
C4 C5 C6 C11 178.26(19) . . . . ?
C2 C1 C6 C5 -0.7(3) . . . . ?
C7 C1 C6 C5 177.91(17) . . . . ?
C2 C1 C6 C11 179.83(16) . . . . ?
C7 C1 C6 C11 -1.6(2) . . . . ?
C2 C1 C7 C8 4.0(3) . . . . ?
C6 C1 C7 C8 -174.36(19) . . . . ?
C2 C1 C7 C12 -179.75(19) . . . 3_676 ?
C6 C1 C7 C12 1.9(2) . . . 3_676 ?
C1 C7 C8 Br1 174.07(14) . . . . ?
C12 C7 C8 Br1 -1.4(3) 3_676 . . . ?
C1 C7 C8 Br2 -2.9(3) . . . . ?
C12 C7 C8 Br2 -178.39(14) 3_676 . . . ?
C2 C3 C9 C10 0.6(3) . . . . ?
C4 C3 C9 C10 -179.60(18) . . . . ?
C2 C3 C9 C14 120.99(19) . . . . ?
C4 C3 C9 C14 -59.2(2) . . . . ?
C2 C3 C9 C15 -119.3(2) . . . . ?
C4 C3 C9 C15 60.5(2) . . . . ?
C5 C6 C11 C13 2.0(3) . . . . ?
C1 C6 C11 C13 -178.58(18) . . . . ?
C5 C6 C11 C12 -178.83(19) . . . 3_676 ?
C1 C6 C11 C12 0.6(2) . . . 3_676 ?
C12 C11 C13 C12 -0.6(3) 3_676 . . . ?
C6 C11 C13 C12 178.42(18) . . . . ?
C11 C12 C13 C11 0.6(3) 3_676 . . . ?
C7 C12 C13 C11 179.59(19) 3_676 . . . ?

