# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
# 
#######################################################################

data_20200618zh_kjhz9496_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2013295'
loop_
_audit_author_name
_audit_author_address
'Wei Liu'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2020-07-01 deposited with the CCDC.	2021-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H51 Br2 Cu N2 O P2'
_chemical_formula_weight         969.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Cu Cu -2.7974 3.6876 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0030 5.4350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   13.1166(10)
_cell_length_b                   13.1497(10)
_cell_length_c                   15.2644(12)
_cell_angle_alpha                80.358(3)
_cell_angle_beta                 82.951(3)
_cell_angle_gamma                60.542(3)
_cell_volume                     2257.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    9924
_cell_measurement_theta_min      3.37
_cell_measurement_theta_max      53.81

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    4.616
_shelx_estimated_absorpt_T_min   0.607
_shelx_estimated_absorpt_T_max   0.709
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      203(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28103
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.370
_diffrn_reflns_theta_max         52.999
_diffrn_reflns_theta_full        52.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7943
_reflns_number_gt                6876
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0497P)²+0.6423P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7943
_refine_ls_number_parameters     551
_refine_ls_number_restraints     384
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0964
_refine_ls_wR_factor_gt          0.0923
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1 C 0.4445(3) 0.7921(3) 0.05842(19) 0.0589(7) Uani 1 1 d . . . . .
H1A H 0.478762 0.835223 0.074050 0.071 Uiso 1 1 calc R U . . .
C2 C 0.3870(3) 0.8274(3) -0.0202(2) 0.0756(10) Uani 1 1 d . . . . .
H2A H 0.380791 0.895235 -0.058057 0.091 Uiso 1 1 calc R U . . .
C3 C 0.3388(4) 0.7641(4) -0.0434(2) 0.0885(12) Uani 1 1 d . . . . .
H3A H 0.297622 0.789317 -0.096612 0.106 Uiso 1 1 calc R U . . .
C4 C 0.3498(3) 0.6643(4) 0.0102(2) 0.0834(11) Uani 1 1 d . . . . .
H4A H 0.318420 0.619525 -0.007009 0.100 Uiso 1 1 calc R U . . .
C5 C 0.4068(3) 0.6291(3) 0.0892(2) 0.0645(8) Uani 1 1 d . . . . .
H5A H 0.414310 0.560131 0.126090 0.077 Uiso 1 1 calc R U . . .
C6 C 0.4526(2) 0.6939(3) 0.11462(17) 0.0473(6) Uani 1 1 d . . . . .
C7 C 0.4718(3) 0.5224(3) 0.36073(19) 0.0554(7) Uani 1 1 d . . . . .
H7A H 0.430134 0.591509 0.389460 0.066 Uiso 1 1 calc R U . . .
C8 C 0.4827(3) 0.4162(3) 0.4039(2) 0.0707(9) Uani 1 1 d . . . . .
H8A H 0.449571 0.412889 0.462524 0.085 Uiso 1 1 calc R U . . .
C9 C 0.5403(3) 0.3167(3) 0.3632(3) 0.0753(10) Uani 1 1 d . . . . .
H9A H 0.546914 0.244492 0.393365 0.090 Uiso 1 1 calc R U . . .
C10 C 0.5885(3) 0.3207(3) 0.2788(3) 0.0767(10) Uani 1 1 d . . . . .
H10A H 0.626279 0.251986 0.249539 0.092 Uiso 1 1 calc R U . . .
C11 C 0.5823(3) 0.4248(3) 0.2362(2) 0.0641(8) Uani 1 1 d . . . . .
H11A H 0.619976 0.425850 0.179079 0.077 Uiso 1 1 calc R U . . .
C12 C 0.5217(2) 0.5280(2) 0.27566(18) 0.0470(6) Uani 1 1 d . . . . .
C13 C 0.2918(2) 0.8162(3) 0.2772(2) 0.0552(7) Uani 1 1 d . . . . .
H13A H 0.265738 0.792090 0.233221 0.066 Uiso 1 1 calc R U . . .
C14 C 0.2108(3) 0.8948(3) 0.3335(2) 0.0707(9) Uani 1 1 d . . . . .
H14A H 0.129300 0.924966 0.327619 0.085 Uiso 1 1 calc R U . . .
C15 C 0.2483(3) 0.9293(3) 0.3980(2) 0.0756(10) Uani 1 1 d . . . . .
H15A H 0.192790 0.982577 0.436744 0.091 Uiso 1 1 calc R U . . .
C16 C 0.3662(3) 0.8866(3) 0.4060(2) 0.0707(9) Uani 1 1 d . . . . .
H16A H 0.392280 0.909929 0.450570 0.085 Uiso 1 1 calc R U . . .
C17 C 0.4467(3) 0.8097(3) 0.3493(2) 0.0565(7) Uani 1 1 d . . . . .
H17A H 0.527974 0.781630 0.354344 0.068 Uiso 1 1 calc R U . . .
C18 C 0.4107(2) 0.7730(2) 0.28532(17) 0.0436(6) Uani 1 1 d . . . . .
C19 C 0.7228(3) 0.8029(3) 0.3843(2) 0.0570(7) Uani 1 1 d . . . . .
H19A H 0.731357 0.834221 0.324813 0.068 Uiso 1 1 calc R U . . .
C20 C 0.6658(3) 0.8787(3) 0.4487(2) 0.0656(8) Uani 1 1 d . . . . .
H20A H 0.634511 0.961179 0.433014 0.079 Uiso 1 1 calc R U . . .
C21 C 0.6547(3) 0.8338(3) 0.5352(2) 0.0647(8) Uani 1 1 d . . . . .
H21A H 0.615639 0.885298 0.579389 0.078 Uiso 1 1 calc R U . . .
C22 C 0.7000(3) 0.7150(3) 0.5576(2) 0.0618(8) Uani 1 1 d . . . . .
H22A H 0.693069 0.684152 0.617546 0.074 Uiso 1 1 calc R U . . .
C23 C 0.7559(2) 0.6392(3) 0.49371(18) 0.0526(7) Uani 1 1 d . . . . .
H23A H 0.786754 0.556865 0.510157 0.063 Uiso 1 1 calc R U . . .
C24 C 0.7673(2) 0.6826(2) 0.40567(17) 0.0436(6) Uani 1 1 d . . . . .
C25 C 1.0250(3) 0.6119(3) 0.3420(2) 0.0600(8) Uani 1 1 d . . . . .
H25A H 0.994841 0.622210 0.401582 0.072 Uiso 1 1 calc R U . . .
C26 C 1.1306(3) 0.6112(3) 0.3164(3) 0.0750(10) Uani 1 1 d . . . . .
H26A H 1.171911 0.621348 0.358156 0.090 Uiso 1 1 calc R U . . .
C27 C 1.1748(3) 0.5957(3) 0.2311(3) 0.0823(11) Uani 1 1 d . . . . .
H27A H 1.247985 0.593221 0.213825 0.099 Uiso 1 1 calc R U . . .
C28 C 1.1135(3) 0.5835(3) 0.1694(3) 0.0726(10) Uani 1 1 d . . . . .
H28A H 1.144092 0.573849 0.109838 0.087 Uiso 1 1 calc R U . . .
C29 C 1.0076(3) 0.5855(3) 0.1948(2) 0.0560(7) Uani 1 1 d . . . . .
H29A H 0.965031 0.578160 0.152388 0.067 Uiso 1 1 calc R U . . .
C30 C 0.9632(2) 0.5981(2) 0.28246(18) 0.0458(6) Uani 1 1 d . . . . .
C31 C 0.8017(3) 0.3973(3) 0.3821(3) 0.0793(11) Uani 1 1 d . . . . .
H31A H 0.726634 0.443472 0.357698 0.095 Uiso 1 1 calc R U . . .
C32 C 0.8310(4) 0.2867(4) 0.4275(3) 0.0987(15) Uani 1 1 d . . . . .
H32A H 0.775716 0.258616 0.435811 0.118 Uiso 1 1 calc R U . . .
C33 C 0.9405(3) 0.2181(3) 0.4604(3) 0.0759(10) Uani 1 1 d . . . . .
H33A H 0.962113 0.141663 0.490817 0.091 Uiso 1 1 calc R U . . .
C34 C 1.0180(3) 0.2601(3) 0.4491(2) 0.0632(8) Uani 1 1 d . . . . .
H34A H 1.094046 0.212436 0.471662 0.076 Uiso 1 1 calc R U . . .
C35 C 0.9877(2) 0.3712(2) 0.40541(19) 0.0524(7) Uani 1 1 d . . . . .
H35A H 1.042702 0.399548 0.398620 0.063 Uiso 1 1 calc R U . . .
C36 C 0.8780(2) 0.4416(2) 0.37145(17) 0.0446(6) Uani 1 1 d . . . . .
C37 C -0.0771(11) 0.1228(9) 0.1801(7) 0.0803(19) Uani 0.592(6) 1 d . U P A 1
H37A H -0.121584 0.199375 0.197860 0.096 Uiso 0.592(6) 1 calc R U P A 1
C38 C -0.1066(6) 0.0363(7) 0.2170(5) 0.0874(16) Uani 0.592(6) 1 d . U P A 1
H38A H -0.168187 0.053710 0.261569 0.105 Uiso 0.592(6) 1 calc R U P A 1
C39 C -0.0489(8) -0.0726(8) 0.1906(7) 0.0825(17) Uani 0.592(6) 1 d . U P A 1
H39A H -0.070124 -0.131027 0.216116 0.099 Uiso 0.592(6) 1 calc R U P A 1
C40 C 0.0425(7) -0.0983(7) 0.1251(6) 0.0794(16) Uani 0.592(6) 1 d . U P A 1
H40A H 0.083277 -0.174127 0.105791 0.095 Uiso 0.592(6) 1 calc R U P A 1
C41 C 0.0729(7) -0.0123(9) 0.0887(7) 0.0765(17) Uani 0.592(6) 1 d . U P A 1
H41A H 0.133345 -0.029274 0.043287 0.092 Uiso 0.592(6) 1 calc R U P A 1
C42 C 0.0150(5) 0.1007(5) 0.1184(4) 0.0732(14) Uani 0.592(6) 1 d . U P A 1
C43 C 0.0414(3) 0.1906(3) 0.0750(2) 0.0676(9) Uani 0.592(6) 1 d . . P A 1
H43A H -0.029670 0.268081 0.077748 0.081 Uiso 0.592(6) 1 calc R U P A 1
H43B H 0.062620 0.179178 0.011522 0.081 Uiso 0.592(6) 1 calc R U P A 1
C44 C 0.1621(3) 0.2887(3) 0.0637(2) 0.0624(8) Uani 1 1 d . . . . .
H44A H 0.093472 0.366397 0.071777 0.075 Uiso 1 1 calc R U . . .
H44B H 0.174032 0.279928 -0.000469 0.075 Uiso 1 1 calc R U . . .
C45 C 0.2709(3) 0.2804(3) 0.0977(2) 0.0748(10) Uani 1 1 d . . . . .
H45A H 0.334572 0.256052 0.050782 0.090 Uiso 1 1 calc R U . . .
H45B H 0.252966 0.359009 0.110659 0.090 Uiso 1 1 calc R U . . .
C46 C 0.1123(3) 0.2146(3) 0.21119(19) 0.0607(8) Uani 1 1 d . . . . .
H46A H 0.105742 0.148404 0.248121 0.073 Uiso 1 1 calc R U . . .
H46B H 0.036680 0.287463 0.216444 0.073 Uiso 1 1 calc R U . . .
C47 C 0.2116(3) 0.2278(4) 0.2430(2) 0.0768(10) Uani 1 1 d . . . . .
H47A H 0.181050 0.310378 0.253441 0.092 Uiso 1 1 calc R U . . .
H47B H 0.238317 0.177149 0.300214 0.092 Uiso 1 1 calc R U . . .
C48 C 0.3467(3) 0.0799(3) 0.1566(3) 0.0839(11) Uani 1 1 d . . . . .
H48A H 0.365743 0.023598 0.211805 0.101 Uiso 1 1 calc R U . . .
H48B H 0.418587 0.054308 0.117259 0.101 Uiso 1 1 calc R U . . .
C49 C 0.2518(3) 0.0765(3) 0.1104(2) 0.0623(8) Uani 1 1 d . . . . .
H49A H 0.276609 0.064383 0.047348 0.075 Uiso 1 1 calc R U . . .
H49B H 0.238539 0.010693 0.139758 0.075 Uiso 1 1 calc R U . . .
Cu1 Cu 0.70359(3) 0.64772(3) 0.20381(2) 0.04422(12) Uani 1 1 d . . . . .
Br2 Br 0.68245(3) 0.84944(2) 0.13864(2) 0.04972(10) Uani 1 1 d . . . . .
Br1 Br 0.80722(3) 0.49713(2) 0.09494(2) 0.05016(10) Uani 1 1 d . . . . .
N1 N 0.1409(2) 0.19149(19) 0.11575(15) 0.0526(6) Uani 1 1 d . . . . .
N2 N 0.3113(2) 0.1957(2) 0.1787(2) 0.0697(7) Uani 1 1 d . . . . .
O1 O 0.5449(3) 0.0888(3) 0.2668(2) 0.1113(10) Uani 1 1 d . . . . .
H1B H 0.579149 0.024772 0.242663 0.134 Uiso 1 1 d R U . . .
H1C H 0.479530 0.134401 0.241004 0.134 Uiso 1 1 d R U . . .
P1 P 0.82746(6) 0.59188(6) 0.31443(4) 0.04147(16) Uani 1 1 d . . . . .
P2 P 0.52378(6) 0.66128(6) 0.21937(4) 0.04173(16) Uani 1 1 d . . . . .
C40' C -0.0016(12) -0.0821(12) 0.1583(10) 0.081(2) Uani 0.408(6) 1 d . U P A 2
H40B H 0.024178 -0.158482 0.142940 0.097 Uiso 0.408(6) 1 calc R U P A 2
C41' C 0.0378(11) -0.0079(14) 0.1084(11) 0.078(2) Uani 0.408(6) 1 d . U P A 2
H41B H 0.094544 -0.035619 0.060885 0.094 Uiso 0.408(6) 1 calc R U P A 2
C42' C -0.003988 0.103036 0.127221 0.076 Uani 0.408 1 d . U P A 2
C38' C -0.120028 0.067340 0.251668 0.085 Uani 0.408 1 d . U P A 2
H38B H -0.174987 0.093451 0.300451 0.102 Uiso 0.408(6) 1 calc R U P A 2
C39' C -0.0792(10) -0.0422(12) 0.2306(9) 0.085(2) Uani 0.408(6) 1 d . U P A 2
H39B H -0.104204 -0.093161 0.266180 0.102 Uiso 0.408(6) 1 calc R U P A 2
C37' C -0.0817(16) 0.1423(14) 0.2019(10) 0.080(2) Uani 0.408(6) 1 d . U P A 2
H37B H -0.107250 0.218315 0.217935 0.097 Uiso 0.408(6) 1 calc R U P A 2
C43' C 0.0414(3) 0.1906(3) 0.0750(2) 0.0676(9) Uani 0.408(6) 1 d . . P A 2
H43C H 0.067296 0.169611 0.013803 0.081 Uiso 0.408(6) 1 calc R U P A 2
H43D H -0.025656 0.271455 0.070262 0.081 Uiso 0.408(6) 1 calc R U P A 2


_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
C1 C2 1.385(4) . ?
C1 C6 1.390(4) . ?
C1 H1A 0.9500 . ?
C2 C3 1.375(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.376(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.386(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.382(4) . ?
C5 H5A 0.9500 . ?
C6 P2 1.832(3) . ?
C7 C8 1.387(4) . ?
C7 C12 1.388(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.362(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.369(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.381(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.390(4) . ?
C11 H11A 0.9500 . ?
C12 P2 1.829(3) . ?
C13 C18 1.387(4) . ?
C13 C14 1.389(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.380(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.375(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.381(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.380(4) . ?
C17 H17A 0.9500 . ?
C18 P2 1.833(3) . ?
C19 C24 1.385(4) . ?
C19 C20 1.390(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.374(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.367(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.382(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.390(4) . ?
C23 H23A 0.9500 . ?
C24 P1 1.829(3) . ?
C25 C30 1.377(4) . ?
C25 C26 1.387(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.365(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.386(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.384(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.395(4) . ?
C29 H29A 0.9500 . ?
C30 P1 1.826(3) . ?
C31 C36 1.368(4) . ?
C31 C32 1.386(5) . ?
C31 H31A 0.9500 . ?
C32 C33 1.371(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.359(5) . ?
C33 H33A 0.9500 . ?
C34 C35 1.380(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.381(4) . ?
C35 H35A 0.9500 . ?
C36 P1 1.838(3) . ?
C37 C38 1.388(15) . ?
C37 C42 1.378(14) . ?
C37 H37A 0.9500 . ?
C38 C39 1.357(12) . ?
C38 H38A 0.9500 . ?
C39 C40 1.404(11) . ?
C39 H39A 0.9500 . ?
C40 C41 1.387(13) . ?
C40 H40A 0.9500 . ?
C41 C42 1.422(12) . ?
C41 H41A 0.9500 . ?
C42 C43 1.427(7) . ?
C43 N1 1.518(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 N1 1.516(4) . ?
C44 C45 1.526(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 N2 1.472(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 N1 1.502(3) . ?
C46 C47 1.539(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 N2 1.460(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 N2 1.444(5) . ?
C48 C49 1.527(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 N1 1.503(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
Cu1 P2 2.2614(8) . ?
Cu1 P1 2.2616(8) . ?
Cu1 Br1 2.5359(5) . ?
Cu1 Br2 2.5617(5) . ?
N1 C43' 1.518(4) . ?
O1 H1B 0.8583 . ?
O1 H1C 0.8642 . ?
C40' C39' 1.387(17) . ?
C40' C41' 1.40(2) . ?
C40' H40B 0.9500 . ?
C41' C42' 1.351(17) . ?
C41' H41B 0.9500 . ?
C42' C37' 1.414(16) . ?
C42' C43' 1.602(4) . ?
C38' C39' 1.348(14) . ?
C38' C37' 1.39(2) . ?
C38' H38B 0.9500 . ?
C39' H39B 0.9500 . ?
C37' H37B 0.9500 . ?
C43' H43C 0.9900 . ?
C43' H43D 0.9900 . ?

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 120.4(3) . . ?
C2 C1 H1A 119.8 . . ?
C6 C1 H1A 119.8 . . ?
C3 C2 C1 119.8(4) . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C3 C4 C5 120.1(4) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5A 119.9 . . ?
C4 C5 H5A 119.9 . . ?
C5 C6 C1 119.2(3) . . ?
C5 C6 P2 124.7(2) . . ?
C1 C6 P2 116.1(2) . . ?
C8 C7 C12 120.1(3) . . ?
C8 C7 H7A 119.9 . . ?
C12 C7 H7A 119.9 . . ?
C9 C8 C7 120.8(3) . . ?
C9 C8 H8A 119.6 . . ?
C7 C8 H8A 119.6 . . ?
C8 C9 C10 119.9(3) . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C9 C10 C11 120.0(3) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C10 C11 C12 121.0(3) . . ?
C10 C11 H11A 119.5 . . ?
C12 C11 H11A 119.5 . . ?
C7 C12 C11 118.0(3) . . ?
C7 C12 P2 122.4(2) . . ?
C11 C12 P2 119.2(2) . . ?
C18 C13 C14 119.9(3) . . ?
C18 C13 H13A 120.1 . . ?
C14 C13 H13A 120.1 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C18 C17 C16 120.9(3) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C17 C18 C13 119.2(3) . . ?
C17 C18 P2 117.9(2) . . ?
C13 C18 P2 122.8(2) . . ?
C24 C19 C20 121.0(3) . . ?
C24 C19 H19A 119.5 . . ?
C20 C19 H19A 119.5 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20A 120.1 . . ?
C19 C20 H20A 120.1 . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C21 C22 C23 120.6(3) . . ?
C21 C22 H22A 119.7 . . ?
C23 C22 H22A 119.7 . . ?
C22 C23 C24 120.5(3) . . ?
C22 C23 H23A 119.7 . . ?
C24 C23 H23A 119.7 . . ?
C19 C24 C23 118.2(3) . . ?
C19 C24 P1 117.6(2) . . ?
C23 C24 P1 124.1(2) . . ?
C30 C25 C26 121.1(3) . . ?
C30 C25 H25A 119.4 . . ?
C26 C25 H25A 119.4 . . ?
C27 C26 C25 119.7(3) . . ?
C27 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
C26 C27 C28 120.4(3) . . ?
C26 C27 H27A 119.8 . . ?
C28 C27 H27A 119.8 . . ?
C29 C28 C27 119.8(3) . . ?
C29 C28 H28A 120.1 . . ?
C27 C28 H28A 120.1 . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
C25 C30 C29 118.7(3) . . ?
C25 C30 P1 122.6(2) . . ?
C29 C30 P1 118.7(2) . . ?
C36 C31 C32 121.7(3) . . ?
C36 C31 H31A 119.2 . . ?
C32 C31 H31A 119.2 . . ?
C33 C32 C31 119.4(3) . . ?
C33 C32 H32A 120.3 . . ?
C31 C32 H32A 120.3 . . ?
C34 C33 C32 119.6(3) . . ?
C34 C33 H33A 120.2 . . ?
C32 C33 H33A 120.2 . . ?
C33 C34 C35 120.8(3) . . ?
C33 C34 H34A 119.6 . . ?
C35 C34 H34A 119.6 . . ?
C34 C35 C36 120.5(3) . . ?
C34 C35 H35A 119.7 . . ?
C36 C35 H35A 119.7 . . ?
C31 C36 C35 117.9(3) . . ?
C31 C36 P1 118.0(2) . . ?
C35 C36 P1 124.1(2) . . ?
C38 C37 C42 121.8(9) . . ?
C38 C37 H37A 119.1 . . ?
C42 C37 H37A 119.1 . . ?
C39 C38 C37 121.0(9) . . ?
C39 C38 H38A 119.5 . . ?
C37 C38 H38A 119.5 . . ?
C38 C39 C40 119.4(9) . . ?
C38 C39 H39A 120.3 . . ?
C40 C39 H39A 120.3 . . ?
C41 C40 C39 119.7(8) . . ?
C41 C40 H40A 120.2 . . ?
C39 C40 H40A 120.2 . . ?
C40 C41 C42 121.1(8) . . ?
C40 C41 H41A 119.5 . . ?
C42 C41 H41A 119.5 . . ?
C37 C42 C41 116.8(8) . . ?
C37 C42 C43 122.6(7) . . ?
C41 C42 C43 119.9(6) . . ?
C42 C43 N1 113.2(3) . . ?
C42 C43 H43A 108.9 . . ?
N1 C43 H43A 108.9 . . ?
C42 C43 H43B 108.9 . . ?
N1 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
N1 C44 C45 108.5(2) . . ?
N1 C44 H44A 110.0 . . ?
C45 C44 H44A 110.0 . . ?
N1 C44 H44B 110.0 . . ?
C45 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
N2 C45 C44 111.9(3) . . ?
N2 C45 H45A 109.2 . . ?
C44 C45 H45A 109.2 . . ?
N2 C45 H45B 109.2 . . ?
C44 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
N1 C46 C47 107.9(3) . . ?
N1 C46 H46A 110.1 . . ?
C47 C46 H46A 110.1 . . ?
N1 C46 H46B 110.1 . . ?
C47 C46 H46B 110.1 . . ?
H46A C46 H46B 108.4 . . ?
N2 C47 C46 112.3(3) . . ?
N2 C47 H47A 109.1 . . ?
C46 C47 H47A 109.1 . . ?
N2 C47 H47B 109.1 . . ?
C46 C47 H47B 109.1 . . ?
H47A C47 H47B 107.9 . . ?
N2 C48 C49 112.5(3) . . ?
N2 C48 H48A 109.1 . . ?
C49 C48 H48A 109.1 . . ?
N2 C48 H48B 109.1 . . ?
C49 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
N1 C49 C48 108.5(3) . . ?
N1 C49 H49A 110.0 . . ?
C48 C49 H49A 110.0 . . ?
N1 C49 H49B 110.0 . . ?
C48 C49 H49B 110.0 . . ?
H49A C49 H49B 108.4 . . ?
P2 Cu1 P1 125.75(3) . . ?
P2 Cu1 Br1 101.52(2) . . ?
P1 Cu1 Br1 106.43(2) . . ?
P2 Cu1 Br2 108.67(2) . . ?
P1 Cu1 Br2 102.38(2) . . ?
Br1 Cu1 Br2 112.165(17) . . ?
C49 N1 C46 109.1(2) . . ?
C49 N1 C44 108.3(2) . . ?
C46 N1 C44 108.1(2) . . ?
C49 N1 C43' 110.7(2) . . ?
C46 N1 C43' 112.0(2) . . ?
C44 N1 C43' 108.6(2) . . ?
C49 N1 C43 110.7(2) . . ?
C46 N1 C43 112.0(2) . . ?
C44 N1 C43 108.6(2) . . ?
C48 N2 C47 108.5(3) . . ?
C48 N2 C45 108.4(3) . . ?
C47 N2 C45 107.5(3) . . ?
H1B O1 H1C 107.5 . . ?
C30 P1 C24 102.13(12) . . ?
C30 P1 C36 103.53(12) . . ?
C24 P1 C36 103.24(12) . . ?
C30 P1 Cu1 115.64(9) . . ?
C24 P1 Cu1 114.45(8) . . ?
C36 P1 Cu1 116.04(9) . . ?
C12 P2 C6 104.93(13) . . ?
C12 P2 C18 101.28(12) . . ?
C6 P2 C18 102.51(12) . . ?
C12 P2 Cu1 114.14(9) . . ?
C6 P2 Cu1 114.61(9) . . ?
C18 P2 Cu1 117.58(9) . . ?
C39' C40' C41' 118.7(13) . . ?
C39' C40' H40B 120.7 . . ?
C41' C40' H40B 120.7 . . ?
C42' C41' C40' 120.6(12) . . ?
C42' C41' H41B 119.7 . . ?
C40' C41' H41B 119.7 . . ?
C41' C42' C37' 120.2(10) . . ?
C41' C42' C43' 122.9(6) . . ?
C37' C42' C43' 116.6(8) . . ?
C39' C38' C37' 120.1(9) . . ?
C39' C38' H38B 120.0 . . ?
C37' C38' H38B 120.0 . . ?
C38' C39' C40' 121.6(11) . . ?
C38' C39' H39B 119.2 . . ?
C40' C39' H39B 119.2 . . ?
C38' C37' C42' 118.7(11) . . ?
C38' C37' H37B 120.7 . . ?
C42' C37' H37B 120.7 . . ?
N1 C43' C42' 116.2(2) . . ?
N1 C43' H43C 108.2 . . ?
C42' C43' H43C 108.2 . . ?
N1 C43' H43D 108.2 . . ?
C42' C43' H43D 108.2 . . ?
H43C C43' H43D 107.4 . . ?

_refine_diff_density_max         0.459
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.052

