# Supplementary Information (SI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_[BTPP]2CdBr4
_database_code_depnum_ccdc_archive 'CCDC 2291698'
loop_
_audit_author_name
_audit_author_address
'Jian-Qiang Zhao'
;Jining University
China
;
_audit_update_record             
;
2023-08-29 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
;
_audit_creation_date             2023-08-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'Br4 Cd, 2(C25 H22 P)'
_chemical_formula_sum            'C50 H44 Br4 Cd P2'
_chemical_formula_weight         1138.83
_chemical_melting_point          ?
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.482(5)
_cell_length_b                   12.470(6)
_cell_length_c                   18.446(8)
_cell_angle_alpha                105.694(14)
_cell_angle_beta                 93.067(15)
_cell_angle_gamma                92.602(15)
_cell_volume                     2313.3(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9546
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.91
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.689
_shelx_estimated_absorpt_T_min   0.643
_exptl_absorpt_coefficient_mu    4.029
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4428
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1209 before and 0.0467 after correction. The Ratio of minimum to maximum transmission is 0.5938. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52439
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.392
_diffrn_reflns_theta_min         2.298
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7862
_reflns_number_total             11448
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.099
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         11448
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0234P)²+1.6414P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0746
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C32(H32a,H32b), C13(H13a,H13b)
2.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C31(H31), C21(H21), C48(H48), C43(H43), C3(H3), C50(H50), C6(H6),
 C38(H38), C35(H35), C36(H36), C26(H26), C15(H15), C24(H24), C2(H2), C11(H11),
 C29(H29), C39(H39), C27(H27), C22(H22), C1(H1), C7(H7), C25(H25), C37(H37),
 C20(H20), C28(H28), C10(H10), C5(H5), C42(H42), C9(H9), C47(H47), C40(H40),
 C19(H19), C46(H46), C45(H45), C41(H41), C8(H8), C18(H18), C16(H16), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cd1 Cd 0.65464(2) 0.37214(2) 0.20902(2) 0.04220(7) Uani 1 1 d . . . . .
Br2 Br 0.67628(3) 0.48355(3) 0.35366(2) 0.04552(9) Uani 1 1 d . . . . .
Br1 Br 0.63156(4) 0.50347(3) 0.12385(2) 0.05802(10) Uani 1 1 d . . . . .
Br4 Br 0.85223(4) 0.25533(3) 0.18036(2) 0.06167(11) Uani 1 1 d . . . . .
Br3 Br 0.44888(4) 0.24494(3) 0.19176(2) 0.06935(12) Uani 1 1 d . . . . .
P2 P 0.90519(7) 0.78486(6) 0.11116(4) 0.02911(15) Uani 1 1 d . . . . .
P1 P 0.36434(7) 0.69927(6) 0.46372(4) 0.03613(17) Uani 1 1 d . . . . .
C49 C 0.7477(3) 0.8217(2) 0.08813(15) 0.0321(6) Uani 1 1 d . . . . .
C33 C 1.0216(3) 0.8845(2) 0.09672(16) 0.0325(6) Uani 1 1 d . . . . .
C32 C 0.9307(3) 0.6459(2) 0.05487(16) 0.0344(6) Uani 1 1 d . . . . .
H32A H 0.8549 0.5979 0.0542 0.041 Uiso 1 1 calc R U . . .
H32B H 0.9419 0.6479 0.0034 0.041 Uiso 1 1 calc R U . . .
C44 C 0.9170(3) 0.7823(2) 0.20805(15) 0.0328(6) Uani 1 1 d . . . . .
C30 C 1.0456(3) 0.5960(2) 0.08319(15) 0.0344(6) Uani 1 1 d . . . . .
C14 C 0.5997(3) 0.7455(2) 0.55264(16) 0.0380(7) Uani 1 1 d . . . . .
C23 C 0.2797(3) 0.8016(2) 0.52856(17) 0.0376(7) Uani 1 1 d . . . . .
C34 C 1.0732(3) 0.8679(3) 0.02672(17) 0.0389(7) Uani 1 1 d . . . . .
H34 H 1.0496 0.8036 -0.0118 0.047 Uiso 1 1 calc R U . . .
C12 C 0.4197(3) 0.7588(2) 0.39181(17) 0.0375(7) Uani 1 1 d . . . . .
C4 C 0.2587(3) 0.5785(2) 0.42253(17) 0.0379(7) Uani 1 1 d . . . . .
C31 C 1.1667(3) 0.6117(2) 0.06045(17) 0.0412(7) Uani 1 1 d . . . . .
H31 H 1.1794 0.6558 0.0278 0.049 Uiso 1 1 calc R U . . .
C13 C 0.4964(3) 0.6569(3) 0.51403(17) 0.0418(7) Uani 1 1 d . . . . .
H13A H 0.4619 0.6252 0.5520 0.050 Uiso 1 1 calc R U . . .
H13B H 0.5363 0.5977 0.4787 0.050 Uiso 1 1 calc R U . . .
C21 C 0.2336(3) 0.8925(3) 0.50850(18) 0.0423(7) Uani 1 1 d . . . . .
H21 H 0.2493 0.9035 0.4618 0.051 Uiso 1 1 calc R U . . .
C48 C 0.7137(3) 0.9290(3) 0.12135(18) 0.0436(7) Uani 1 1 d . . . . .
H48 H 0.7721 0.9803 0.1541 0.052 Uiso 1 1 calc R U . . .
C43 C 0.8077(3) 0.7558(2) 0.23998(17) 0.0409(7) Uani 1 1 d . . . . .
H43 H 0.7283 0.7501 0.2137 0.049 Uiso 1 1 calc R U . . .
C3 C 0.3043(3) 0.4850(3) 0.37242(18) 0.0437(7) Uani 1 1 d . . . . .
H3 H 0.3905 0.4833 0.3628 0.052 Uiso 1 1 calc R U . . .
C50 C 0.6600(3) 0.7459(3) 0.03961(18) 0.0464(8) Uani 1 1 d . . . . .
H50 H 0.6821 0.6736 0.0175 0.056 Uiso 1 1 calc R U . . .
C6 C 0.1303(3) 0.5793(3) 0.43738(19) 0.0492(8) Uani 1 1 d . . . . .
H6 H 0.0996 0.6404 0.4715 0.059 Uiso 1 1 calc R U . . .
C38 C 1.0545(3) 0.9827(3) 0.15291(18) 0.0462(8) Uani 1 1 d . . . . .
H38 H 1.0191 0.9954 0.1994 0.055 Uiso 1 1 calc R U . . .
C35 C 1.1589(3) 0.9469(3) 0.01478(19) 0.0473(8) Uani 1 1 d . . . . .
H35 H 1.1942 0.9353 -0.0317 0.057 Uiso 1 1 calc R U . . .
C36 C 1.1927(3) 1.0425(3) 0.0706(2) 0.0536(9) Uani 1 1 d . . . . .
H36 H 1.2517 1.0950 0.0622 0.064 Uiso 1 1 calc R U . . .
C26 C 1.0277(3) 0.5293(3) 0.13099(17) 0.0446(8) Uani 1 1 d . . . . .
H26 H 0.9464 0.5174 0.1463 0.054 Uiso 1 1 calc R U . . .
C15 C 0.7130(3) 0.7532(3) 0.51947(18) 0.0501(8) Uani 1 1 d . . . . .
H15 H 0.7237 0.7069 0.4717 0.060 Uiso 1 1 calc R U . . .
C24 C 0.2541(3) 0.7860(3) 0.59823(18) 0.0496(8) Uani 1 1 d . . . . .
H24 H 0.2831 0.7242 0.6117 0.059 Uiso 1 1 calc R U . . .
C2 C 0.2202(4) 0.3956(3) 0.33748(19) 0.0527(9) Uani 1 1 d . . . . .
H2 H 0.2497 0.3331 0.3041 0.063 Uiso 1 1 calc R U . . .
C11 C 0.4941(3) 0.8584(3) 0.41211(19) 0.0463(8) Uani 1 1 d . . . . .
H11 H 0.5185 0.8922 0.4627 0.056 Uiso 1 1 calc R U . . .
C29 C 1.2694(3) 0.5623(3) 0.0858(2) 0.0517(9) Uani 1 1 d . . . . .
H29 H 1.3509 0.5738 0.0706 0.062 Uiso 1 1 calc R U . . .
C39 C 1.0352(3) 0.7906(3) 0.24708(17) 0.0472(8) Uani 1 1 d . . . . .
H39 H 1.1093 0.8074 0.2257 0.057 Uiso 1 1 calc R U . . .
C27 C 1.1305(4) 0.4801(3) 0.1561(2) 0.0568(9) Uani 1 1 d . . . . .
H27 H 1.1183 0.4355 0.1885 0.068 Uiso 1 1 calc R U . . .
C22 C 0.1643(3) 0.9665(3) 0.5583(2) 0.0514(9) Uani 1 1 d . . . . .
H22 H 0.1320 1.0270 0.5446 0.062 Uiso 1 1 calc R U . . .
C1 C 0.0932(4) 0.3985(3) 0.3517(2) 0.0582(10) Uani 1 1 d . . . . .
H1 H 0.0368 0.3382 0.3274 0.070 Uiso 1 1 calc R U . . .
C7 C 0.3866(3) 0.7086(3) 0.31611(18) 0.0514(9) Uani 1 1 d . . . . .
H7 H 0.3371 0.6415 0.3018 0.062 Uiso 1 1 calc R U . . .
C25 C 0.1859(3) 0.8619(3) 0.6474(2) 0.0551(9) Uani 1 1 d . . . . .
H25 H 0.1697 0.8514 0.6941 0.066 Uiso 1 1 calc R U . . .
C37 C 1.1397(3) 1.0612(3) 0.1394(2) 0.0567(9) Uani 1 1 d . . . . .
H37 H 1.1616 1.1272 0.1768 0.068 Uiso 1 1 calc R U . . .
C20 C 0.1421(3) 0.9522(3) 0.6282(2) 0.0541(9) Uani 1 1 d . . . . .
H20 H 0.0975 1.0039 0.6621 0.065 Uiso 1 1 calc R U . . .
C28 C 1.2504(4) 0.4970(3) 0.1332(2) 0.0583(10) Uani 1 1 d . . . . .
H28 H 1.3191 0.4636 0.1502 0.070 Uiso 1 1 calc R U . . .
C10 C 0.5317(3) 0.9074(3) 0.3579(2) 0.0569(9) Uani 1 1 d . . . . .
H10 H 0.5802 0.9750 0.3719 0.068 Uiso 1 1 calc R U . . .
C5 C 0.0490(3) 0.4889(3) 0.4012(2) 0.0624(10) Uani 1 1 d . . . . .
H5 H -0.0373 0.4895 0.4105 0.075 Uiso 1 1 calc R U . . .
C42 C 0.8159(4) 0.7378(3) 0.31079(19) 0.0559(9) Uani 1 1 d . . . . .
H42 H 0.7425 0.7196 0.3322 0.067 Uiso 1 1 calc R U . . .
C9 C 0.4981(3) 0.8568(3) 0.2827(2) 0.0588(10) Uani 1 1 d . . . . .
H9 H 0.5241 0.8903 0.2461 0.071 Uiso 1 1 calc R U . . .
C47 C 0.5929(4) 0.9592(3) 0.1056(2) 0.0623(10) Uani 1 1 d . . . . .
H47 H 0.5694 1.0310 0.1280 0.075 Uiso 1 1 calc R U . . .
C40 C 1.0418(4) 0.7735(3) 0.3185(2) 0.0610(10) Uani 1 1 d . . . . .
H40 H 1.1205 0.7802 0.3456 0.073 Uiso 1 1 calc R U . . .
C19 C 0.5854(3) 0.8143(3) 0.6240(2) 0.0590(10) Uani 1 1 d . . . . .
H19 H 0.5103 0.8087 0.6477 0.071 Uiso 1 1 calc R U . . .
C46 C 0.5075(4) 0.8839(4) 0.0573(3) 0.0709(12) Uani 1 1 d . . . . .
H46 H 0.4263 0.9053 0.0467 0.085 Uiso 1 1 calc R U . . .
C45 C 0.5395(3) 0.7780(4) 0.0242(2) 0.0653(11) Uani 1 1 d . . . . .
H45 H 0.4805 0.7276 -0.0087 0.078 Uiso 1 1 calc R U . . .
C41 C 0.9327(4) 0.7469(3) 0.3489(2) 0.0635(11) Uani 1 1 d . . . . .
H41 H 0.9383 0.7347 0.3965 0.076 Uiso 1 1 calc R U . . .
C8 C 0.4268(4) 0.7577(3) 0.2617(2) 0.0643(10) Uani 1 1 d . . . . .
H8 H 0.4053 0.7232 0.2109 0.077 Uiso 1 1 calc R U . . .
C18 C 0.6840(4) 0.8919(3) 0.6602(2) 0.0725(12) Uani 1 1 d . . . . .
H18 H 0.6741 0.9392 0.7078 0.087 Uiso 1 1 calc R U . . .
C16 C 0.8105(4) 0.8287(4) 0.5564(2) 0.0685(11) Uani 1 1 d . . . . .
H16 H 0.8873 0.8321 0.5339 0.082 Uiso 1 1 calc R U . . .
C17 C 0.7953(4) 0.8989(3) 0.6260(2) 0.0721(12) Uani 1 1 d . . . . .
H17 H 0.8607 0.9514 0.6500 0.086 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
Cd1 Br2 2.6460(11) . ?
Cd1 Br1 2.5682(9) . ?
Cd1 Br4 2.5817(10) . ?
Cd1 Br3 2.5713(10) . ?
P2 C49 1.794(3) . ?
P2 C33 1.784(3) . ?
P2 C32 1.803(3) . ?
P2 C44 1.794(3) . ?
P1 C23 1.799(3) . ?
P1 C12 1.795(3) . ?
P1 C4 1.792(3) . ?
P1 C13 1.803(3) . ?
C49 C48 1.383(4) . ?
C49 C50 1.384(4) . ?
C33 C34 1.394(4) . ?
C33 C38 1.389(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C30 1.513(4) . ?
C44 C43 1.383(4) . ?
C44 C39 1.384(4) . ?
C30 C31 1.379(4) . ?
C30 C26 1.380(4) . ?
C14 C13 1.512(4) . ?
C14 C15 1.376(4) . ?
C14 C19 1.384(4) . ?
C23 C21 1.383(4) . ?
C23 C24 1.389(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.373(4) . ?
C12 C11 1.385(4) . ?
C12 C7 1.385(4) . ?
C4 C3 1.398(4) . ?
C4 C6 1.388(4) . ?
C31 H31 0.9300 . ?
C31 C29 1.385(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C21 H21 0.9300 . ?
C21 C22 1.378(4) . ?
C48 H48 0.9300 . ?
C48 C47 1.376(5) . ?
C43 H43 0.9300 . ?
C43 C42 1.383(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.377(4) . ?
C50 H50 0.9300 . ?
C50 C45 1.380(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.374(5) . ?
C38 H38 0.9300 . ?
C38 C37 1.377(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.365(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.378(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.382(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(4) . ?
C2 H2 0.9300 . ?
C2 C1 1.370(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.372(5) . ?
C29 H29 0.9300 . ?
C29 C28 1.364(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.388(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.372(5) . ?
C22 H22 0.9300 . ?
C22 C20 1.380(5) . ?
C1 H1 0.9300 . ?
C1 C5 1.362(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.383(5) . ?
C25 H25 0.9300 . ?
C25 C20 1.359(5) . ?
C37 H37 0.9300 . ?
C20 H20 0.9300 . ?
C28 H28 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.378(5) . ?
C5 H5 0.9300 . ?
C42 H42 0.9300 . ?
C42 C41 1.363(5) . ?
C9 H9 0.9300 . ?
C9 C8 1.365(5) . ?
C47 H47 0.9300 . ?
C47 C46 1.365(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.367(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.391(5) . ?
C46 H46 0.9300 . ?
C46 C45 1.362(6) . ?
C45 H45 0.9300 . ?
C41 H41 0.9300 . ?
C8 H8 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.366(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.366(6) . ?
C17 H17 0.9300 . ?

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
Br1 Cd1 Br2 111.69(4) . . ?
Br1 Cd1 Br4 111.62(3) . . ?
Br1 Cd1 Br3 109.01(3) . . ?
Br4 Cd1 Br2 108.07(2) . . ?
Br3 Cd1 Br2 105.46(2) . . ?
Br3 Cd1 Br4 110.82(4) . . ?
C49 P2 C32 109.66(13) . . ?
C49 P2 C44 109.04(13) . . ?
C33 P2 C49 109.77(13) . . ?
C33 P2 C32 111.41(14) . . ?
C33 P2 C44 109.88(13) . . ?
C44 P2 C32 107.02(13) . . ?
C23 P1 C13 109.59(15) . . ?
C12 P1 C23 108.81(14) . . ?
C12 P1 C13 110.99(15) . . ?
C4 P1 C23 109.21(14) . . ?
C4 P1 C12 110.35(14) . . ?
C4 P1 C13 107.88(14) . . ?
C48 C49 P2 118.2(2) . . ?
C48 C49 C50 119.8(3) . . ?
C50 C49 P2 122.0(2) . . ?
C34 C33 P2 119.9(2) . . ?
C38 C33 P2 120.5(2) . . ?
C38 C33 C34 119.5(3) . . ?
P2 C32 H32A 108.9 . . ?
P2 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C30 C32 P2 113.56(19) . . ?
C30 C32 H32A 108.9 . . ?
C30 C32 H32B 108.9 . . ?
C43 C44 P2 118.7(2) . . ?
C43 C44 C39 119.8(3) . . ?
C39 C44 P2 120.8(2) . . ?
C31 C30 C32 122.0(3) . . ?
C31 C30 C26 119.1(3) . . ?
C26 C30 C32 118.8(3) . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 C19 119.2(3) . . ?
C19 C14 C13 120.4(3) . . ?
C21 C23 P1 121.0(2) . . ?
C21 C23 C24 119.4(3) . . ?
C24 C23 P1 119.6(2) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C11 C12 P1 119.7(2) . . ?
C7 C12 P1 121.2(2) . . ?
C7 C12 C11 119.0(3) . . ?
C3 C4 P1 119.9(2) . . ?
C6 C4 P1 120.2(2) . . ?
C6 C4 C3 119.8(3) . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C29 120.6(3) . . ?
C29 C31 H31 119.7 . . ?
P1 C13 H13A 108.0 . . ?
P1 C13 H13B 108.0 . . ?
C14 C13 P1 117.3(2) . . ?
C14 C13 H13A 108.0 . . ?
C14 C13 H13B 108.0 . . ?
H13A C13 H13B 107.2 . . ?
C23 C21 H21 120.3 . . ?
C22 C21 C23 119.4(3) . . ?
C22 C21 H21 120.3 . . ?
C49 C48 H48 120.2 . . ?
C47 C48 C49 119.5(3) . . ?
C47 C48 H48 120.2 . . ?
C44 C43 H43 119.9 . . ?
C44 C43 C42 120.3(3) . . ?
C42 C43 H43 119.9 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 H3 120.4 . . ?
C49 C50 H50 120.1 . . ?
C45 C50 C49 119.8(3) . . ?
C45 C50 H50 120.1 . . ?
C4 C6 H6 120.3 . . ?
C5 C6 C4 119.3(3) . . ?
C5 C6 H6 120.3 . . ?
C33 C38 H38 120.2 . . ?
C37 C38 C33 119.6(3) . . ?
C37 C38 H38 120.2 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C30 C26 H26 120.0 . . ?
C30 C26 C27 120.1(3) . . ?
C27 C26 H26 120.0 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 120.0 . . ?
C3 C2 H2 119.9 . . ?
C1 C2 C3 120.2(3) . . ?
C1 C2 H2 119.9 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C31 C29 H29 120.2 . . ?
C28 C29 C31 119.6(3) . . ?
C28 C29 H29 120.2 . . ?
C44 C39 H39 120.4 . . ?
C44 C39 C40 119.3(3) . . ?
C40 C39 H39 120.4 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 119.9 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C20 120.9(3) . . ?
C20 C22 H22 119.5 . . ?
C2 C1 H1 119.7 . . ?
C5 C1 C2 120.5(3) . . ?
C5 C1 H1 119.7 . . ?
C12 C7 H7 119.8 . . ?
C8 C7 C12 120.3(3) . . ?
C8 C7 H7 119.8 . . ?
C24 C25 H25 119.7 . . ?
C20 C25 C24 120.6(3) . . ?
C20 C25 H25 119.7 . . ?
C38 C37 C36 120.3(3) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C22 C20 H20 120.2 . . ?
C25 C20 C22 119.5(3) . . ?
C25 C20 H20 120.2 . . ?
C29 C28 C27 120.5(3) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C11 C10 H10 119.9 . . ?
C11 C10 C9 120.3(3) . . ?
C9 C10 H10 119.9 . . ?
C6 C5 H5 119.6 . . ?
C1 C5 C6 120.8(3) . . ?
C1 C5 H5 119.6 . . ?
C43 C42 H42 120.3 . . ?
C41 C42 C43 119.4(3) . . ?
C41 C42 H42 120.3 . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.2(3) . . ?
C8 C9 H9 119.9 . . ?
C48 C47 H47 119.9 . . ?
C46 C47 C48 120.1(4) . . ?
C46 C47 H47 119.9 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(3) . . ?
C41 C40 H40 120.0 . . ?
C14 C19 H19 120.2 . . ?
C14 C19 C18 119.7(4) . . ?
C18 C19 H19 120.2 . . ?
C47 C46 H46 119.5 . . ?
C45 C46 C47 121.0(3) . . ?
C45 C46 H46 119.5 . . ?
C50 C45 H45 120.1 . . ?
C46 C45 C50 119.7(4) . . ?
C46 C45 H45 120.1 . . ?
C42 C41 C40 121.2(3) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.2(4) . . ?
C17 C18 H18 119.9 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 119.9(4) . . ?
C16 C17 H17 120.0 . . ?

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
P2 C49 C48 C47 -179.1(3) . . . . ?
P2 C49 C50 C45 179.4(3) . . . . ?
P2 C33 C34 C35 177.4(2) . . . . ?
P2 C33 C38 C37 -176.7(3) . . . . ?
P2 C32 C30 C31 -88.3(3) . . . . ?
P2 C32 C30 C26 94.2(3) . . . . ?
P2 C44 C43 C42 171.0(2) . . . . ?
P2 C44 C39 C40 -171.5(3) . . . . ?
P1 C23 C21 C22 177.1(2) . . . . ?
P1 C23 C24 C25 -178.0(3) . . . . ?
P1 C12 C11 C10 -176.9(3) . . . . ?
P1 C12 C7 C8 177.9(3) . . . . ?
P1 C4 C3 C2 -175.8(2) . . . . ?
P1 C4 C6 C5 175.4(3) . . . . ?
C49 P2 C33 C34 -90.3(3) . . . . ?
C49 P2 C33 C38 85.0(3) . . . . ?
C49 P2 C32 C30 -165.4(2) . . . . ?
C49 P2 C44 C43 29.3(3) . . . . ?
C49 P2 C44 C39 -159.9(2) . . . . ?
C49 C48 C47 C46 -0.3(5) . . . . ?
C49 C50 C45 C46 -0.5(6) . . . . ?
C33 P2 C49 C48 -52.3(3) . . . . ?
C33 P2 C49 C50 128.8(3) . . . . ?
C33 P2 C32 C30 72.8(2) . . . . ?
C33 P2 C44 C43 149.7(2) . . . . ?
C33 P2 C44 C39 -39.5(3) . . . . ?
C33 C34 C35 C36 -0.9(5) . . . . ?
C33 C38 C37 C36 -0.3(5) . . . . ?
C32 P2 C49 C48 -175.0(2) . . . . ?
C32 P2 C49 C50 6.1(3) . . . . ?
C32 P2 C33 C34 31.4(3) . . . . ?
C32 P2 C33 C38 -153.3(2) . . . . ?
C32 P2 C44 C43 -89.2(2) . . . . ?
C32 P2 C44 C39 81.6(3) . . . . ?
C32 C30 C31 C29 -178.3(3) . . . . ?
C32 C30 C26 C27 178.3(3) . . . . ?
C44 P2 C49 C48 68.1(3) . . . . ?
C44 P2 C49 C50 -110.8(3) . . . . ?
C44 P2 C33 C34 149.8(2) . . . . ?
C44 P2 C33 C38 -34.9(3) . . . . ?
C44 P2 C32 C30 -47.3(2) . . . . ?
C44 C43 C42 C41 0.3(5) . . . . ?
C44 C39 C40 C41 1.2(5) . . . . ?
C30 C31 C29 C28 0.5(5) . . . . ?
C30 C26 C27 C28 -0.4(5) . . . . ?
C14 C15 C16 C17 -1.4(6) . . . . ?
C14 C19 C18 C17 -1.2(6) . . . . ?
C23 P1 C12 C11 54.8(3) . . . . ?
C23 P1 C12 C7 -123.4(3) . . . . ?
C23 P1 C4 C3 -177.2(2) . . . . ?
C23 P1 C4 C6 5.9(3) . . . . ?
C23 P1 C13 C14 -62.2(3) . . . . ?
C23 C21 C22 C20 1.1(5) . . . . ?
C23 C24 C25 C20 0.5(5) . . . . ?
C34 C33 C38 C37 -1.4(5) . . . . ?
C34 C35 C36 C37 -0.8(5) . . . . ?
C12 P1 C23 C21 18.8(3) . . . . ?
C12 P1 C23 C24 -164.8(3) . . . . ?
C12 P1 C4 C3 63.2(3) . . . . ?
C12 P1 C4 C6 -113.7(3) . . . . ?
C12 P1 C13 C14 58.0(3) . . . . ?
C12 C11 C10 C9 -1.3(5) . . . . ?
C12 C7 C8 C9 -0.8(6) . . . . ?
C4 P1 C23 C21 -101.7(3) . . . . ?
C4 P1 C23 C24 74.7(3) . . . . ?
C4 P1 C12 C11 174.6(2) . . . . ?
C4 P1 C12 C7 -3.6(3) . . . . ?
C4 P1 C13 C14 179.0(2) . . . . ?
C4 C3 C2 C1 0.1(5) . . . . ?
C4 C6 C5 C1 0.7(5) . . . . ?
C31 C30 C26 C27 0.7(5) . . . . ?
C31 C29 C28 C27 -0.2(5) . . . . ?
C13 P1 C23 C21 140.3(3) . . . . ?
C13 P1 C23 C24 -43.2(3) . . . . ?
C13 P1 C12 C11 -65.9(3) . . . . ?
C13 P1 C12 C7 116.0(3) . . . . ?
C13 P1 C4 C3 -58.2(3) . . . . ?
C13 P1 C4 C6 124.9(3) . . . . ?
C13 C14 C15 C16 -175.8(3) . . . . ?
C13 C14 C19 C18 177.0(3) . . . . ?
C21 C23 C24 C25 -1.5(5) . . . . ?
C21 C22 C20 C25 -2.0(5) . . . . ?
C48 C49 C50 C45 0.5(5) . . . . ?
C48 C47 C46 C45 0.4(6) . . . . ?
C43 C44 C39 C40 -0.8(5) . . . . ?
C43 C42 C41 C40 0.0(6) . . . . ?
C3 C4 C6 C5 -1.5(5) . . . . ?
C3 C2 C1 C5 -0.8(5) . . . . ?
C50 C49 C48 C47 -0.1(5) . . . . ?
C6 C4 C3 C2 1.1(5) . . . . ?
C38 C33 C34 C35 2.1(4) . . . . ?
C35 C36 C37 C38 1.5(5) . . . . ?
C26 C30 C31 C29 -0.8(4) . . . . ?
C26 C27 C28 C29 0.1(5) . . . . ?
C15 C14 C13 P1 -100.6(3) . . . . ?
C15 C14 C19 C18 1.7(5) . . . . ?
C15 C16 C17 C18 2.0(6) . . . . ?
C24 C23 C21 C22 0.7(5) . . . . ?
C24 C25 C20 C22 1.2(5) . . . . ?
C2 C1 C5 C6 0.4(6) . . . . ?
C11 C12 C7 C8 -0.3(5) . . . . ?
C11 C10 C9 C8 0.1(6) . . . . ?
C39 C44 C43 C42 0.1(4) . . . . ?
C39 C40 C41 C42 -0.8(6) . . . . ?
C7 C12 C11 C10 1.4(5) . . . . ?
C10 C9 C8 C7 0.9(6) . . . . ?
C47 C46 C45 C50 0.0(6) . . . . ?
C19 C14 C13 P1 84.2(3) . . . . ?
C19 C14 C15 C16 -0.5(5) . . . . ?
C19 C18 C17 C16 -0.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
