# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_la
_database_code_depnum_ccdc_archive 'CCDC 2143773'
loop_
_audit_author_name
_audit_author_address
'Xiu-Ling Li'
;Jiangsu Normal Univeristy
China
;
_audit_update_record             
;
2022-04-04 deposited with the CCDC.	2022-04-06 downloaded from the CCDC.
;
_audit_creation_date             2022-04-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C90 H66 Br Cu2 N5 O2 P4, 2(Cl O4), 4(C H2 Cl2)'
_chemical_formula_sum            'C94 H74 Br Cl10 Cu2 N5 O10 P4'
_chemical_formula_weight         2118.95
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_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                   15.5719(15)
_cell_length_b                   15.9403(15)
_cell_length_c                   20.762(2)
_cell_angle_alpha                82.0390(10)
_cell_angle_beta                 70.3860(10)
_cell_angle_gamma                83.2990(10)
_cell_volume                     4794.2(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.684
_cell_measurement_theta_min      2.293
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.265
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.0503 before and 0.0315 after correction.
The Ratio of minimum to maximum transmission is 0.7995.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24403
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.293
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13598
_reflns_number_total             16608
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.649
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1054
_refine_ls_number_reflns         16608
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.044
_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)+(0.0644P)²+6.1371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1263
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C01(H01A,H01B)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C1(H1), C2(H2), C3(H3A), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16),
  C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
 C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35),
  C38(H38), C39(H39), C40(H40), C41(H41), C44(H44), C45(H45), C46(H46),
 C47(H47), C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C56(H56),
  C57(H57), C58(H58), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64),
 C65(H65), C66(H66), C68(H68), C69(H69), C70(H70), C71(H71), C74(H74), C75(H75),
  C76(H76), C77(H77), C80(H80), C81(H81), C82(H82), C83(H83), C84(H84),
 C86(H86), C87(H87), C88(H88), C89(H89), C90(H90)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cu1 Cu 0.63943(3) 0.69137(2) 0.17875(2) 0.02099(10) Uani 1 1 d . . . . .
Cu2 Cu 0.30699(3) 0.32067(3) 0.38637(2) 0.02581(10) Uani 1 1 d . . . . .
Cl1 Cl 0.03684(6) 0.61184(6) 0.13532(4) 0.0326(2) Uani 1 1 d . . . . .
Cl2 Cl 0.75273(6) 0.16508(6) 0.42009(5) 0.0375(2) Uani 1 1 d . . . . .
Cl3 Cl 0.18877(10) 0.56648(9) 0.89455(6) 0.0683(4) Uani 1 1 d . . . . .
Cl4 Cl 0.36488(9) 0.54341(9) 0.91793(6) 0.0646(3) Uani 1 1 d . . . . .
P1 P 0.61632(6) 0.78156(5) 0.26066(4) 0.02159(18) Uani 1 1 d . . . . .
P2 P 0.66994(6) 0.75369(5) 0.07245(4) 0.02230(18) Uani 1 1 d . . . . .
P3 P 0.32712(6) 0.28211(5) 0.27987(4) 0.02347(18) Uani 1 1 d . . . . .
P4 P 0.17976(5) 0.39692(5) 0.44249(4) 0.02058(17) Uani 1 1 d . . . . .
O1 O 0.54016(16) 0.87411(15) 0.15215(11) 0.0289(5) Uani 1 1 d . . . . .
O2 O 0.19950(15) 0.43983(14) 0.30112(11) 0.0237(5) Uani 1 1 d . . . . .
O3 O 0.0680(5) 0.5809(3) 0.07203(19) 0.140(3) Uani 1 1 d . . . . .
O4 O 0.1074(3) 0.6528(3) 0.1423(4) 0.149(3) Uani 1 1 d . . . . .
O5 O -0.0373(2) 0.6739(2) 0.13840(18) 0.0617(9) Uani 1 1 d . . . . .
O6 O 0.0133(2) 0.54392(18) 0.18822(13) 0.0466(7) Uani 1 1 d . . . . .
O7 O 0.7270(2) 0.25359(18) 0.41281(19) 0.0600(9) Uani 1 1 d . . . . .
O8 O 0.7111(3) 0.1238(3) 0.3840(3) 0.1184(19) Uani 1 1 d . . . . .
O9 O 0.7187(4) 0.1334(4) 0.4881(2) 0.134(2) Uani 1 1 d . . . . .
O10 O 0.8483(2) 0.1508(3) 0.3946(2) 0.0858(12) Uani 1 1 d . . . . .
N1 N 0.69550(17) 0.58373(16) 0.22332(13) 0.0210(6) Uani 1 1 d . . . . .
N2 N 0.52502(18) 0.62517(16) 0.21954(13) 0.0200(5) Uani 1 1 d . . . . .
N3 N 0.57233(18) 0.33164(16) 0.38012(13) 0.0221(6) Uani 1 1 d . . . . .
H3 H 0.6178 0.3040 0.3921 0.027 Uiso 1 1 calc R . . . .
N4 N 0.43201(18) 0.36375(16) 0.37367(13) 0.0210(6) Uani 1 1 d . . . . .
N5 N 0.3698(2) 0.21077(18) 0.43669(14) 0.0283(6) Uani 1 1 d . . . . .
C1 C 0.7794(2) 0.5670(2) 0.22739(17) 0.0251(7) Uani 1 1 d . . . . .
H1 H 0.8249 0.6045 0.2016 0.030 Uiso 1 1 calc R . . . .
C2 C 0.8035(2) 0.4972(2) 0.26761(18) 0.0300(8) Uani 1 1 d . . . . .
H2 H 0.8644 0.4877 0.2688 0.036 Uiso 1 1 calc R . . . .
C3 C 0.7393(2) 0.4422(2) 0.30546(17) 0.0255(7) Uani 1 1 d . . . . .
H3A H 0.7549 0.3943 0.3332 0.031 Uiso 1 1 calc R . . . .
C01 C 0.2461(3) 0.5353(4) 0.9535(3) 0.0630(14) Uani 1 1 d . . . . .
H01A H 0.2344 0.4757 0.9725 0.076 Uiso 1 1 calc R . . . .
H01B H 0.2213 0.5710 0.9921 0.076 Uiso 1 1 calc R . . . .
C4 C 0.6502(2) 0.4578(2) 0.30263(16) 0.0215(7) Uani 1 1 d . . . . .
C5 C 0.5756(2) 0.40682(19) 0.33877(15) 0.0202(6) Uani 1 1 d . . . . .
C6 C 0.4880(2) 0.42626(19) 0.33538(15) 0.0203(6) Uani 1 1 d . . . . .
C7 C 0.4660(2) 0.50134(19) 0.29544(15) 0.0196(6) Uani 1 1 d . . . . .
C8 C 0.3784(2) 0.5278(2) 0.29254(16) 0.0236(7) Uani 1 1 d . . . . .
H8 H 0.3282 0.4948 0.3172 0.028 Uiso 1 1 calc R . . . .
C9 C 0.3661(2) 0.6023(2) 0.25343(16) 0.0252(7) Uani 1 1 d . . . . .
H9 H 0.3072 0.6212 0.2505 0.030 Uiso 1 1 calc R . . . .
C10 C 0.4409(2) 0.6497(2) 0.21816(16) 0.0232(7) Uani 1 1 d . . . . .
H10 H 0.4314 0.7016 0.1920 0.028 Uiso 1 1 calc R . . . .
C11 C 0.5383(2) 0.55216(19) 0.25810(15) 0.0189(6) Uani 1 1 d . . . . .
C12 C 0.6305(2) 0.53056(19) 0.26100(15) 0.0190(6) Uani 1 1 d . . . . .
C13 C 0.4853(2) 0.3078(2) 0.39914(16) 0.0226(7) Uani 1 1 d . . . . .
C14 C 0.4518(2) 0.2292(2) 0.44109(16) 0.0255(7) Uani 1 1 d . . . . .
C15 C 0.4968(3) 0.1783(2) 0.4792(2) 0.0381(9) Uani 1 1 d . . . . .
H15 H 0.5525 0.1938 0.4818 0.046 Uiso 1 1 calc R . . . .
C16 C 0.4603(3) 0.1030(3) 0.5145(2) 0.0439(10) Uani 1 1 d . . . . .
H16 H 0.4905 0.0674 0.5421 0.053 Uiso 1 1 calc R . . . .
C17 C 0.3810(3) 0.0802(2) 0.5094(2) 0.0410(9) Uani 1 1 d . . . . .
H17 H 0.3555 0.0285 0.5322 0.049 Uiso 1 1 calc R . . . .
C18 C 0.3394(3) 0.1368(2) 0.46902(18) 0.0328(8) Uani 1 1 d . . . . .
C19 C 0.7094(2) 0.8448(2) 0.25498(17) 0.0256(7) Uani 1 1 d . . . . .
C20 C 0.7954(3) 0.8251(2) 0.20887(18) 0.0341(8) Uani 1 1 d . . . . .
H20 H 0.8033 0.7819 0.1797 0.041 Uiso 1 1 calc R . . . .
C21 C 0.8696(3) 0.8681(3) 0.2051(2) 0.0463(10) Uani 1 1 d . . . . .
H21 H 0.9285 0.8538 0.1740 0.056 Uiso 1 1 calc R . . . .
C22 C 0.8575(3) 0.9316(3) 0.2468(2) 0.0522(11) Uani 1 1 d . . . . .
H22 H 0.9083 0.9613 0.2441 0.063 Uiso 1 1 calc R . . . .
C23 C 0.7730(3) 0.9525(3) 0.2921(2) 0.0484(11) Uani 1 1 d . . . . .
H23 H 0.7653 0.9968 0.3202 0.058 Uiso 1 1 calc R . . . .
C24 C 0.6988(3) 0.9090(2) 0.2967(2) 0.0363(9) Uani 1 1 d . . . . .
H24 H 0.6405 0.9230 0.3286 0.044 Uiso 1 1 calc R . . . .
C25 C 0.5958(2) 0.7173(2) 0.34396(15) 0.0218(7) Uani 1 1 d . . . . .
C26 C 0.6656(2) 0.6989(2) 0.37295(18) 0.0291(8) Uani 1 1 d . . . . .
H26 H 0.7211 0.7259 0.3529 0.035 Uiso 1 1 calc R . . . .
C27 C 0.6538(3) 0.6411(2) 0.43093(19) 0.0351(8) Uani 1 1 d . . . . .
H27 H 0.7010 0.6295 0.4510 0.042 Uiso 1 1 calc R . . . .
C28 C 0.5740(3) 0.6000(2) 0.45995(18) 0.0309(8) Uani 1 1 d . . . . .
H28 H 0.5668 0.5597 0.4993 0.037 Uiso 1 1 calc R . . . .
C29 C 0.5052(2) 0.6181(2) 0.43121(17) 0.0277(7) Uani 1 1 d . . . . .
H29 H 0.4502 0.5903 0.4510 0.033 Uiso 1 1 calc R . . . .
C30 C 0.5155(2) 0.6762(2) 0.37401(17) 0.0251(7) Uani 1 1 d . . . . .
H30 H 0.4674 0.6883 0.3549 0.030 Uiso 1 1 calc R . . . .
C31 C 0.5140(2) 0.8556(2) 0.27473(16) 0.0244(7) Uani 1 1 d . . . . .
C32 C 0.4554(2) 0.8723(2) 0.34003(17) 0.0293(8) Uani 1 1 d . . . . .
H32 H 0.4713 0.8484 0.3794 0.035 Uiso 1 1 calc R . . . .
C33 C 0.3747(3) 0.9230(2) 0.34854(19) 0.0360(9) Uani 1 1 d . . . . .
H33 H 0.3360 0.9336 0.3934 0.043 Uiso 1 1 calc R . . . .
C34 C 0.3506(3) 0.9581(2) 0.2919(2) 0.0388(9) Uani 1 1 d . . . . .
H34 H 0.2952 0.9928 0.2976 0.047 Uiso 1 1 calc R . . . .
C35 C 0.4073(3) 0.9425(2) 0.22652(19) 0.0361(9) Uani 1 1 d . . . . .
H35 H 0.3907 0.9663 0.1874 0.043 Uiso 1 1 calc R . . . .
C36 C 0.4877(2) 0.8926(2) 0.21848(17) 0.0282(7) Uani 1 1 d . . . . .
C37 C 0.6226(3) 0.9109(2) 0.12058(17) 0.0297(8) Uani 1 1 d . . . . .
C38 C 0.6367(3) 0.9904(2) 0.1325(2) 0.0432(10) Uani 1 1 d . . . . .
H38 H 0.5902 1.0217 0.1647 0.052 Uiso 1 1 calc R . . . .
C39 C 0.7193(4) 1.0236(3) 0.0970(2) 0.0542(12) Uani 1 1 d . . . . .
H39 H 0.7298 1.0781 0.1052 0.065 Uiso 1 1 calc R . . . .
C40 C 0.7869(4) 0.9794(3) 0.0498(2) 0.0573(13) Uani 1 1 d . . . . .
H40 H 0.8431 1.0037 0.0252 0.069 Uiso 1 1 calc R . . . .
C41 C 0.7728(3) 0.8989(2) 0.03819(19) 0.0407(9) Uani 1 1 d . . . . .
H41 H 0.8196 0.8681 0.0059 0.049 Uiso 1 1 calc R . . . .
C42 C 0.6900(2) 0.8638(2) 0.07387(16) 0.0271(7) Uani 1 1 d . . . . .
C43 C 0.7694(2) 0.7136(2) 0.00503(16) 0.0237(7) Uani 1 1 d . . . . .
C44 C 0.8415(3) 0.6687(2) 0.02340(19) 0.0355(8) Uani 1 1 d . . . . .
H44 H 0.8394 0.6623 0.0701 0.043 Uiso 1 1 calc R . . . .
C45 C 0.9162(3) 0.6332(3) -0.0259(2) 0.0396(9) Uani 1 1 d . . . . .
H45 H 0.9655 0.6033 -0.0131 0.048 Uiso 1 1 calc R . . . .
C46 C 0.9187(3) 0.6417(3) -0.0938(2) 0.0419(10) Uani 1 1 d . . . . .
H46 H 0.9689 0.6161 -0.1274 0.050 Uiso 1 1 calc R . . . .
C47 C 0.8484(3) 0.6872(3) -0.1126(2) 0.0471(11) Uani 1 1 d . . . . .
H47 H 0.8511 0.6942 -0.1594 0.057 Uiso 1 1 calc R . . . .
C48 C 0.7741(3) 0.7227(3) -0.06368(18) 0.0365(9) Uani 1 1 d . . . . .
H48 H 0.7258 0.7537 -0.0771 0.044 Uiso 1 1 calc R . . . .
C49 C 0.5781(2) 0.7631(3) 0.03467(17) 0.0323(8) Uani 1 1 d . . . . .
C50 C 0.5569(3) 0.8390(3) -0.0022(2) 0.0488(11) Uani 1 1 d . . . . .
H50 H 0.5894 0.8878 -0.0077 0.059 Uiso 1 1 calc R . . . .
C51 C 0.4866(4) 0.8410(4) -0.0306(3) 0.0729(18) Uani 1 1 d . . . . .
H51 H 0.4718 0.8918 -0.0558 0.087 Uiso 1 1 calc R . . . .
C52 C 0.4388(3) 0.7714(5) -0.0226(3) 0.0765(19) Uani 1 1 d . . . . .
H52 H 0.3918 0.7740 -0.0426 0.092 Uiso 1 1 calc R . . . .
C53 C 0.4587(3) 0.6981(4) 0.0142(2) 0.0634(15) Uani 1 1 d . . . . .
H53 H 0.4248 0.6501 0.0203 0.076 Uiso 1 1 calc R . . . .
C54 C 0.5289(2) 0.6935(3) 0.04275(19) 0.0410(10) Uani 1 1 d . . . . .
H54 H 0.5428 0.6423 0.0679 0.049 Uiso 1 1 calc R . . . .
C55 C 0.2618(2) 0.2025(2) 0.26471(18) 0.0287(8) Uani 1 1 d . . . . .
C56 C 0.1752(3) 0.1885(2) 0.3111(2) 0.0369(9) Uani 1 1 d . . . . .
H56 H 0.1525 0.2172 0.3514 0.044 Uiso 1 1 calc R . . . .
C57 C 0.1219(3) 0.1328(3) 0.2990(3) 0.0499(11) Uani 1 1 d . . . . .
H57 H 0.0628 0.1233 0.3308 0.060 Uiso 1 1 calc R . . . .
C58 C 0.1545(3) 0.0912(3) 0.2408(3) 0.0527(12) Uani 1 1 d . . . . .
H58 H 0.1181 0.0525 0.2328 0.063 Uiso 1 1 calc R . . . .
C59 C 0.2392(3) 0.1053(3) 0.1941(2) 0.0463(11) Uani 1 1 d . . . . .
H59 H 0.2607 0.0773 0.1535 0.056 Uiso 1 1 calc R . . . .
C60 C 0.2936(3) 0.1601(2) 0.20607(19) 0.0354(9) Uani 1 1 d . . . . .
H60 H 0.3528 0.1687 0.1741 0.042 Uiso 1 1 calc R . . . .
C61 C 0.4461(2) 0.2378(2) 0.25212(17) 0.0289(8) Uani 1 1 d . . . . .
C62 C 0.4633(3) 0.1541(2) 0.27743(18) 0.0333(8) Uani 1 1 d . . . . .
H62 H 0.4142 0.1189 0.2994 0.040 Uiso 1 1 calc R . . . .
C63 C 0.5524(3) 0.1224(3) 0.2704(2) 0.0445(10) Uani 1 1 d . . . . .
H63 H 0.5639 0.0653 0.2877 0.053 Uiso 1 1 calc R . . . .
C64 C 0.6246(3) 0.1726(3) 0.2385(2) 0.0481(11) Uani 1 1 d . . . . .
H64 H 0.6854 0.1502 0.2340 0.058 Uiso 1 1 calc R . . . .
C65 C 0.6082(3) 0.2553(3) 0.2133(2) 0.0411(9) Uani 1 1 d . . . . .
H65 H 0.6577 0.2899 0.1911 0.049 Uiso 1 1 calc R . . . .
C66 C 0.5194(2) 0.2880(2) 0.22019(18) 0.0335(8) Uani 1 1 d . . . . .
H66 H 0.5085 0.3452 0.2030 0.040 Uiso 1 1 calc R . . . .
C67 C 0.3167(2) 0.3678(2) 0.21368(16) 0.0249(7) Uani 1 1 d . . . . .
C68 C 0.3707(3) 0.3691(2) 0.14482(17) 0.0324(8) Uani 1 1 d . . . . .
H68 H 0.4160 0.3241 0.1304 0.039 Uiso 1 1 calc R . . . .
C69 C 0.3587(3) 0.4360(3) 0.09680(18) 0.0381(9) Uani 1 1 d . . . . .
H69 H 0.3968 0.4369 0.0502 0.046 Uiso 1 1 calc R . . . .
C70 C 0.2915(3) 0.5010(2) 0.11686(18) 0.0352(9) Uani 1 1 d . . . . .
H70 H 0.2835 0.5463 0.0840 0.042 Uiso 1 1 calc R . . . .
C71 C 0.2361(2) 0.5002(2) 0.18475(18) 0.0301(8) Uani 1 1 d . . . . .
H71 H 0.1896 0.5444 0.1988 0.036 Uiso 1 1 calc R . . . .
C72 C 0.2493(2) 0.4342(2) 0.23183(16) 0.0248(7) Uani 1 1 d . . . . .
C73 C 0.1178(2) 0.4022(2) 0.33176(16) 0.0220(7) Uani 1 1 d . . . . .
C74 C 0.0620(2) 0.3865(2) 0.29599(17) 0.0264(7) Uani 1 1 d . . . . .
H74 H 0.0782 0.4015 0.2477 0.032 Uiso 1 1 calc R . . . .
C75 C -0.0186(2) 0.3483(2) 0.33244(19) 0.0322(8) Uani 1 1 d . . . . .
H75 H -0.0574 0.3363 0.3086 0.039 Uiso 1 1 calc R . . . .
C76 C -0.0432(2) 0.3274(2) 0.40274(19) 0.0307(8) Uani 1 1 d . . . . .
H76 H -0.0983 0.3008 0.4268 0.037 Uiso 1 1 calc R . . . .
C77 C 0.0126(2) 0.3454(2) 0.43820(18) 0.0278(7) Uani 1 1 d . . . . .
H77 H -0.0046 0.3314 0.4866 0.033 Uiso 1 1 calc R . . . .
C78 C 0.0939(2) 0.3838(2) 0.40311(16) 0.0221(7) Uani 1 1 d . . . . .
C79 C 0.1271(2) 0.3676(2) 0.53448(15) 0.0218(7) Uani 1 1 d . . . . .
C80 C 0.0892(2) 0.4265(2) 0.58190(17) 0.0262(7) Uani 1 1 d . . . . .
H80 H 0.0858 0.4853 0.5665 0.031 Uiso 1 1 calc R . . . .
C81 C 0.0564(2) 0.3996(2) 0.65154(18) 0.0325(8) Uani 1 1 d . . . . .
H81 H 0.0307 0.4403 0.6835 0.039 Uiso 1 1 calc R . . . .
C82 C 0.0608(3) 0.3148(3) 0.67486(18) 0.0385(9) Uani 1 1 d . . . . .
H82 H 0.0382 0.2968 0.7227 0.046 Uiso 1 1 calc R . . . .
C83 C 0.0982(3) 0.2557(3) 0.6281(2) 0.0440(10) Uani 1 1 d . . . . .
H83 H 0.1014 0.1969 0.6438 0.053 Uiso 1 1 calc R . . . .
C84 C 0.1309(3) 0.2822(2) 0.55867(19) 0.0359(9) Uani 1 1 d . . . . .
H84 H 0.1566 0.2412 0.5269 0.043 Uiso 1 1 calc R . . . .
C85 C 0.1884(2) 0.5117(2) 0.43554(15) 0.0215(7) Uani 1 1 d . . . . .
C86 C 0.1430(2) 0.5707(2) 0.39955(16) 0.0257(7) Uani 1 1 d . . . . .
H86 H 0.1027 0.5519 0.3798 0.031 Uiso 1 1 calc R . . . .
C87 C 0.1561(3) 0.6564(2) 0.39224(18) 0.0330(8) Uani 1 1 d . . . . .
H87 H 0.1255 0.6957 0.3669 0.040 Uiso 1 1 calc R . . . .
C88 C 0.2131(3) 0.6851(2) 0.4216(2) 0.0365(9) Uani 1 1 d . . . . .
H88 H 0.2221 0.7439 0.4164 0.044 Uiso 1 1 calc R . . . .
C89 C 0.2571(2) 0.6278(2) 0.45843(19) 0.0342(8) Uani 1 1 d . . . . .
H89 H 0.2948 0.6476 0.4799 0.041 Uiso 1 1 calc R . . . .
C90 C 0.2466(2) 0.5415(2) 0.46442(18) 0.0291(8) Uani 1 1 d . . . . .
H90 H 0.2792 0.5025 0.4883 0.035 Uiso 1 1 calc R . . . .
Br1 Br 0.23396(3) 0.10401(2) 0.45599(2) 0.03951(11) Uani 1 1 d . . . . .


_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
Cu1 P1 2.2878(9) . ?
Cu1 P2 2.2095(9) . ?
Cu1 N1 2.078(3) . ?
Cu1 N2 2.045(3) . ?
Cu2 P3 2.2871(9) . ?
Cu2 P4 2.2451(9) . ?
Cu2 N4 2.061(3) . ?
Cu2 N5 2.213(3) . ?
Cl1 O3 1.379(4) . ?
Cl1 O4 1.398(4) . ?
Cl1 O5 1.421(3) . ?
Cl1 O6 1.416(3) . ?
Cl2 O7 1.423(3) . ?
Cl2 O8 1.405(4) . ?
Cl2 O9 1.376(4) . ?
Cl2 O10 1.404(4) . ?
Cl3 C01 1.734(5) . ?
Cl4 C01 1.759(5) . ?
P1 C19 1.823(3) . ?
P1 C25 1.832(3) . ?
P1 C31 1.834(3) . ?
P2 C42 1.824(3) . ?
P2 C43 1.824(3) . ?
P2 C49 1.831(4) . ?
P3 C55 1.835(4) . ?
P3 C61 1.831(4) . ?
P3 C67 1.833(3) . ?
P4 C78 1.829(3) . ?
P4 C79 1.825(3) . ?
P4 C85 1.832(3) . ?
O1 C36 1.397(4) . ?
O1 C37 1.387(4) . ?
O2 C72 1.396(4) . ?
O2 C73 1.383(4) . ?
N1 C1 1.331(4) . ?
N1 C12 1.357(4) . ?
N2 C10 1.332(4) . ?
N2 C11 1.355(4) . ?
N3 H3 0.8800 . ?
N3 C5 1.369(4) . ?
N3 C13 1.363(4) . ?
N4 C6 1.379(4) . ?
N4 C13 1.324(4) . ?
N5 C14 1.377(4) . ?
N5 C18 1.327(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.390(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.368(5) . ?
C3 H3A 0.9500 . ?
C3 C4 1.401(5) . ?
C01 H01A 0.9900 . ?
C01 H01B 0.9900 . ?
C4 C5 1.428(4) . ?
C4 C12 1.416(4) . ?
C5 C6 1.386(4) . ?
C6 C7 1.434(4) . ?
C7 C8 1.399(4) . ?
C7 C11 1.407(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.455(4) . ?
C13 C14 1.466(4) . ?
C14 C15 1.355(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.367(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.399(5) . ?
C18 Br1 1.892(4) . ?
C19 C20 1.391(5) . ?
C19 C24 1.390(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.372(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(5) . ?
C25 C30 1.391(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.376(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.398(5) . ?
C31 C36 1.398(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.375(5) . ?
C37 C38 1.381(5) . ?
C37 C42 1.393(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.375(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.375(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.393(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.392(5) . ?
C43 C44 1.393(5) . ?
C43 C48 1.392(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.389(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.385(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.378(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.382(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.407(6) . ?
C49 C54 1.380(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.402(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.368(9) . ?
C52 H52 0.9500 . ?
C52 C53 1.368(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.398(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.392(5) . ?
C55 C60 1.390(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.384(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.375(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.371(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.383(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.396(5) . ?
C61 C66 1.393(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.386(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.381(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.378(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.387(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.393(5) . ?
C67 C72 1.396(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.396(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.384(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.383(5) . ?
C71 H71 0.9500 . ?
C71 C72 1.380(5) . ?
C73 C74 1.380(5) . ?
C73 C78 1.398(4) . ?
C74 H74 0.9500 . ?
C74 C75 1.390(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.381(5) . ?
C76 H76 0.9500 . ?
C76 C77 1.388(5) . ?
C77 H77 0.9500 . ?
C77 C78 1.396(5) . ?
C79 C80 1.391(5) . ?
C79 C84 1.386(5) . ?
C80 H80 0.9500 . ?
C80 C81 1.385(5) . ?
C81 H81 0.9500 . ?
C81 C82 1.374(6) . ?
C82 H82 0.9500 . ?
C82 C83 1.383(6) . ?
C83 H83 0.9500 . ?
C83 C84 1.381(5) . ?
C84 H84 0.9500 . ?
C85 C86 1.396(5) . ?
C85 C90 1.397(5) . ?
C86 H86 0.9500 . ?
C86 C87 1.384(5) . ?
C87 H87 0.9500 . ?
C87 C88 1.380(5) . ?
C88 H88 0.9500 . ?
C88 C89 1.378(6) . ?
C89 H89 0.9500 . ?
C89 C90 1.387(5) . ?
C90 H90 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
P2 Cu1 P1 114.87(3) . . ?
N1 Cu1 P1 99.95(7) . . ?
N1 Cu1 P2 133.74(8) . . ?
N2 Cu1 P1 100.95(7) . . ?
N2 Cu1 P2 118.20(7) . . ?
N2 Cu1 N1 81.25(10) . . ?
P4 Cu2 P3 120.90(3) . . ?
N4 Cu2 P3 102.29(7) . . ?
N4 Cu2 P4 118.51(8) . . ?
N4 Cu2 N5 79.06(10) . . ?
N5 Cu2 P3 104.06(8) . . ?
N5 Cu2 P4 123.26(8) . . ?
O3 Cl1 O4 107.9(4) . . ?
O3 Cl1 O5 110.1(3) . . ?
O3 Cl1 O6 109.9(2) . . ?
O4 Cl1 O5 107.1(3) . . ?
O4 Cl1 O6 109.2(3) . . ?
O6 Cl1 O5 112.39(18) . . ?
O8 Cl2 O7 108.4(3) . . ?
O9 Cl2 O7 109.5(3) . . ?
O9 Cl2 O8 106.6(4) . . ?
O9 Cl2 O10 111.3(3) . . ?
O10 Cl2 O7 110.0(2) . . ?
O10 Cl2 O8 110.9(3) . . ?
C19 P1 Cu1 118.41(11) . . ?
C19 P1 C25 103.83(15) . . ?
C19 P1 C31 105.87(15) . . ?
C25 P1 Cu1 107.85(10) . . ?
C25 P1 C31 103.14(15) . . ?
C31 P1 Cu1 116.03(11) . . ?
C42 P2 Cu1 107.34(10) . . ?
C42 P2 C43 104.97(15) . . ?
C42 P2 C49 103.51(17) . . ?
C43 P2 Cu1 119.20(11) . . ?
C43 P2 C49 103.40(15) . . ?
C49 P2 Cu1 116.79(12) . . ?
C55 P3 Cu2 123.56(12) . . ?
C61 P3 Cu2 103.24(11) . . ?
C61 P3 C55 104.92(16) . . ?
C61 P3 C67 106.66(16) . . ?
C67 P3 Cu2 116.72(11) . . ?
C67 P3 C55 100.36(15) . . ?
C78 P4 Cu2 106.26(10) . . ?
C78 P4 C85 105.72(15) . . ?
C79 P4 Cu2 118.11(11) . . ?
C79 P4 C78 105.80(15) . . ?
C79 P4 C85 103.93(14) . . ?
C85 P4 Cu2 116.01(10) . . ?
C37 O1 C36 118.7(3) . . ?
C73 O2 C72 121.0(2) . . ?
C1 N1 Cu1 129.7(2) . . ?
C1 N1 C12 118.2(3) . . ?
C12 N1 Cu1 111.4(2) . . ?
C10 N2 Cu1 127.9(2) . . ?
C10 N2 C11 118.7(3) . . ?
C11 N2 Cu1 112.9(2) . . ?
C5 N3 H3 126.5 . . ?
C13 N3 H3 126.5 . . ?
C13 N3 C5 107.0(3) . . ?
C6 N4 Cu2 140.0(2) . . ?
C13 N4 Cu2 113.4(2) . . ?
C13 N4 C6 105.1(3) . . ?
C14 N5 Cu2 111.2(2) . . ?
C18 N5 Cu2 132.5(2) . . ?
C18 N5 C14 115.8(3) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.1(3) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3A 120.6 . . ?
C2 C3 C4 118.9(3) . . ?
C4 C3 H3A 120.6 . . ?
Cl3 C01 Cl4 113.2(3) . . ?
Cl3 C01 H01A 108.9 . . ?
Cl3 C01 H01B 108.9 . . ?
Cl4 C01 H01A 108.9 . . ?
Cl4 C01 H01B 108.9 . . ?
H01A C01 H01B 107.8 . . ?
C3 C4 C5 125.8(3) . . ?
C3 C4 C12 118.2(3) . . ?
C12 C4 C5 116.0(3) . . ?
N3 C5 C4 130.7(3) . . ?
N3 C5 C6 105.8(3) . . ?
C6 C5 C4 123.5(3) . . ?
N4 C6 C5 109.9(3) . . ?
N4 C6 C7 128.7(3) . . ?
C5 C6 C7 121.3(3) . . ?
C8 C7 C6 124.7(3) . . ?
C8 C7 C11 118.6(3) . . ?
C11 C7 C6 116.7(3) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 118.9(3) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.3(3) . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C9 122.8(3) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N2 C11 C7 121.6(3) . . ?
N2 C11 C12 116.7(3) . . ?
C7 C11 C12 121.7(3) . . ?
N1 C12 C4 121.9(3) . . ?
N1 C12 C11 117.2(3) . . ?
C4 C12 C11 120.8(3) . . ?
N3 C13 C14 125.8(3) . . ?
N4 C13 N3 112.1(3) . . ?
N4 C13 C14 122.0(3) . . ?
N5 C14 C13 112.8(3) . . ?
C15 C14 N5 123.0(3) . . ?
C15 C14 C13 124.2(3) . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.1(4) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 121.7 . . ?
C16 C17 C18 116.6(4) . . ?
C18 C17 H17 121.7 . . ?
N5 C18 C17 125.3(4) . . ?
N5 C18 Br1 116.9(3) . . ?
C17 C18 Br1 117.8(3) . . ?
C20 C19 P1 118.1(3) . . ?
C24 C19 P1 122.9(3) . . ?
C24 C19 C20 118.9(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(4) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.3(4) . . ?
C23 C24 H24 119.8 . . ?
C26 C25 P1 120.3(3) . . ?
C30 C25 P1 120.3(2) . . ?
C30 C25 C26 118.8(3) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.8(3) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.3(3) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(3) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.6(3) . . ?
C29 C30 H30 119.7 . . ?
C32 C31 P1 123.3(2) . . ?
C36 C31 P1 119.4(2) . . ?
C36 C31 C32 117.1(3) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.4(3) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.9(3) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.8(3) . . ?
C36 C35 H35 120.1 . . ?
O1 C36 C31 119.9(3) . . ?
C35 C36 O1 118.0(3) . . ?
C35 C36 C31 121.9(3) . . ?
O1 C37 C42 115.9(3) . . ?
C38 C37 O1 122.6(3) . . ?
C38 C37 C42 121.5(4) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 C37 118.8(4) . . ?
C39 C38 H38 120.6 . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.2(4) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 119.9(4) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 119.9(4) . . ?
C42 C41 H41 120.0 . . ?
C37 C42 P2 117.2(3) . . ?
C41 C42 P2 123.6(3) . . ?
C41 C42 C37 118.6(3) . . ?
C44 C43 P2 118.8(3) . . ?
C48 C43 P2 122.4(3) . . ?
C48 C43 C44 118.7(3) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.6(3) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.7(4) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.1(4) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.2(4) . . ?
C48 C47 H47 119.9 . . ?
C43 C48 H48 119.7 . . ?
C47 C48 C43 120.6(4) . . ?
C47 C48 H48 119.7 . . ?
C50 C49 P2 121.7(3) . . ?
C54 C49 P2 118.7(3) . . ?
C54 C49 C50 119.6(4) . . ?
C49 C50 H50 120.8 . . ?
C51 C50 C49 118.5(5) . . ?
C51 C50 H50 120.8 . . ?
C50 C51 H51 119.3 . . ?
C52 C51 C50 121.3(5) . . ?
C52 C51 H51 119.3 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0(5) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.2(5) . . ?
C54 C53 H53 119.9 . . ?
C49 C54 C53 120.4(5) . . ?
C49 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C56 C55 P3 118.9(3) . . ?
C60 C55 P3 122.0(3) . . ?
C60 C55 C56 119.0(3) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.3(4) . . ?
C57 C56 H56 119.9 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 119.9(4) . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 119.8 . . ?
C59 C58 C57 120.4(4) . . ?
C59 C58 H58 119.8 . . ?
C58 C59 H59 119.9 . . ?
C58 C59 C60 120.3(4) . . ?
C60 C59 H59 119.9 . . ?
C55 C60 H60 119.9 . . ?
C59 C60 C55 120.1(4) . . ?
C59 C60 H60 119.9 . . ?
C62 C61 P3 116.9(3) . . ?
C66 C61 P3 122.7(3) . . ?
C66 C61 C62 119.0(3) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 C61 119.8(4) . . ?
C63 C62 H62 120.1 . . ?
C62 C63 H63 119.6 . . ?
C64 C63 C62 120.9(4) . . ?
C64 C63 H63 119.6 . . ?
C63 C64 H64 120.2 . . ?
C65 C64 C63 119.7(4) . . ?
C65 C64 H64 120.2 . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C66 120.1(4) . . ?
C66 C65 H65 120.0 . . ?
C61 C66 H66 119.7 . . ?
C65 C66 C61 120.6(4) . . ?
C65 C66 H66 119.7 . . ?
C68 C67 P3 123.4(3) . . ?
C68 C67 C72 117.4(3) . . ?
C72 C67 P3 119.1(2) . . ?
C67 C68 H68 119.7 . . ?
C67 C68 C69 120.6(3) . . ?
C69 C68 H68 119.7 . . ?
C68 C69 H69 119.9 . . ?
C70 C69 C68 120.3(3) . . ?
C70 C69 H69 119.9 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.1(3) . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 120.5 . . ?
C72 C71 C70 119.1(3) . . ?
C72 C71 H71 120.5 . . ?
O2 C72 C67 119.3(3) . . ?
C71 C72 O2 117.7(3) . . ?
C71 C72 C67 122.5(3) . . ?
O2 C73 C78 114.4(3) . . ?
C74 C73 O2 123.5(3) . . ?
C74 C73 C78 122.1(3) . . ?
C73 C74 H74 120.9 . . ?
C73 C74 C75 118.2(3) . . ?
C75 C74 H74 120.9 . . ?
C74 C75 H75 119.4 . . ?
C76 C75 C74 121.2(3) . . ?
C76 C75 H75 119.4 . . ?
C75 C76 H76 120.1 . . ?
C75 C76 C77 119.9(3) . . ?
C77 C76 H76 120.1 . . ?
C76 C77 H77 119.8 . . ?
C76 C77 C78 120.3(3) . . ?
C78 C77 H77 119.8 . . ?
C73 C78 P4 117.3(2) . . ?
C77 C78 P4 123.8(3) . . ?
C77 C78 C73 118.2(3) . . ?
C80 C79 P4 123.6(3) . . ?
C84 C79 P4 117.8(2) . . ?
C84 C79 C80 118.4(3) . . ?
C79 C80 H80 119.9 . . ?
C81 C80 C79 120.3(3) . . ?
C81 C80 H80 119.9 . . ?
C80 C81 H81 119.6 . . ?
C82 C81 C80 120.7(3) . . ?
C82 C81 H81 119.6 . . ?
C81 C82 H82 120.3 . . ?
C81 C82 C83 119.5(3) . . ?
C83 C82 H82 120.3 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 C82 120.0(4) . . ?
C84 C83 H83 120.0 . . ?
C79 C84 H84 119.4 . . ?
C83 C84 C79 121.1(3) . . ?
C83 C84 H84 119.4 . . ?
C86 C85 P4 122.9(2) . . ?
C86 C85 C90 118.2(3) . . ?
C90 C85 P4 118.8(2) . . ?
C85 C86 H86 119.6 . . ?
C87 C86 C85 120.8(3) . . ?
C87 C86 H86 119.6 . . ?
C86 C87 H87 119.8 . . ?
C88 C87 C86 120.4(3) . . ?
C88 C87 H87 119.8 . . ?
C87 C88 H88 120.2 . . ?
C89 C88 C87 119.6(3) . . ?
C89 C88 H88 120.2 . . ?
C88 C89 H89 119.7 . . ?
C88 C89 C90 120.5(3) . . ?
C90 C89 H89 119.7 . . ?
C85 C90 H90 119.8 . . ?
C89 C90 C85 120.5(3) . . ?
C89 C90 H90 119.8 . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.027 958 315 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_lc
_database_code_depnum_ccdc_archive 'CCDC 2143775'
loop_
_audit_author_name
_audit_author_address
'Xiu-Ling Li'
;Jiangsu Normal Univeristy
China
;
_audit_update_record             
;
2022-04-04 deposited with the CCDC.	2022-04-06 downloaded from the CCDC.
;
_audit_creation_date             2022-03-29
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H65 Ag Br Cu N5 O2 P4, Cl O4, 4(H2O)'
_chemical_formula_sum            'C90 H73 Ag Br Cl Cu N5 O10 P4'
_chemical_formula_weight         1795.24
_chemical_absolute_configuration ?
_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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   13.8637(12)
_cell_length_b                   24.798(2)
_cell_length_c                   26.122(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8980.5(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.431
_cell_measurement_theta_min      2.265
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.6382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            36196
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        22.434
_diffrn_reflns_theta_max         22.434
_diffrn_reflns_theta_min         1.683
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.818
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                10739
_reflns_number_total             11582
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.406(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     983
_refine_ls_number_reflns         11582
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.038
_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)+(0.0343P)²+5.2458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0725
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.594(10)
 0.406(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16),
 C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35),
 C38(H38), C39(H39), C40(H40), C41(H41), C44(H44), C45(H45), C46(H46), C47(H47),
  C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C56(H56),
 C57(H57), C58(H58), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65),
  C66(H66), C68(H68), C69(H69), C70(H70), C71(H71), C74(H74), C75(H75),
 C76(H76), C77(H77), C80(H80), C81(H81), C82(H82), C83(H83), C84(H84), C86(H86),
  C87(H87), C88(H88), C89(H89), C90(H90)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Ag1 Ag 0.53706(3) 0.23484(2) 0.63298(2) 0.02906(12) Uani 1 1 d . . . . .
Cu1 Cu 0.52333(5) 0.05859(2) 0.36630(2) 0.02793(17) Uani 1 1 d . . . . .
Cl1 Cl 0.46916(18) 0.05473(10) 0.05212(8) 0.0795(6) Uani 1 1 d . . . . .
P1 P 0.62043(11) -0.00088(6) 0.33027(6) 0.0310(4) Uani 1 1 d . . . . .
P2 P 0.36265(11) 0.04190(6) 0.35567(5) 0.0289(4) Uani 1 1 d . . . . .
P3 P 0.36165(11) 0.22415(6) 0.65672(6) 0.0293(4) Uani 1 1 d . . . . .
P4 P 0.63697(12) 0.17643(6) 0.68379(5) 0.0295(4) Uani 1 1 d . . . . .
O1 O 0.4557(3) -0.06739(14) 0.36102(14) 0.0368(10) Uani 1 1 d . . . . .
O2 O 0.4596(3) 0.11613(14) 0.65547(13) 0.0334(10) Uani 1 1 d . . . . .
O3 O 0.5345(7) 0.0557(4) 0.0963(3) 0.176(4) Uani 1 1 d . . . . .
O4 O 0.3785(5) 0.0707(3) 0.0690(2) 0.115(3) Uani 1 1 d . . . . .
O5 O 0.5009(6) 0.0900(4) 0.0147(3) 0.152(3) Uani 1 1 d . . . . .
O6 O 0.4680(8) 0.0060(3) 0.0294(3) 0.162(4) Uani 1 1 d . . . . .
N1 N 0.5201(3) 0.14218(17) 0.35929(16) 0.0273(10) Uani 1 1 d . . . . .
N2 N 0.5389(3) 0.07879(17) 0.44179(16) 0.0264(11) Uani 1 1 d . . . . .
N3 N 0.5141(3) 0.29811(16) 0.47590(16) 0.0250(11) Uani 1 1 d . . . . .
N4 N 0.5327(3) 0.24425(17) 0.54678(15) 0.0248(10) Uani 1 1 d . . . . .
N5 N 0.5206(3) 0.33231(17) 0.61158(17) 0.0274(11) Uani 1 1 d . . . . .
C1 C 0.5061(4) 0.1729(2) 0.3171(2) 0.0300(14) Uani 1 1 d . . . . .
H1 H 0.5052 0.1562 0.2844 0.036 Uiso 1 1 calc R . . . .
C2 C 0.4933(4) 0.2277(2) 0.3206(2) 0.0338(15) Uani 1 1 d . . . . .
H2 H 0.4813 0.2478 0.2903 0.041 Uiso 1 1 calc R . . . .
C3 C 0.4972(4) 0.2541(2) 0.3667(2) 0.0339(14) Uani 1 1 d . . . . .
H3 H 0.4896 0.2921 0.3686 0.041 Uiso 1 1 calc R . . . .
C4 C 0.5127(4) 0.2232(2) 0.41125(19) 0.0235(13) Uani 1 1 d . . . . .
C5 C 0.5181(4) 0.2454(2) 0.46186(19) 0.0245(13) Uani 1 1 d . . . . .
C6 C 0.5305(4) 0.2124(2) 0.5038(2) 0.0242(13) Uani 1 1 d . . . . .
C7 C 0.5368(4) 0.1547(2) 0.50039(18) 0.0231(12) Uani 1 1 d . . . . .
C8 C 0.5477(4) 0.1185(2) 0.5410(2) 0.0333(15) Uani 1 1 d . . . . .
H8 H 0.5513 0.1317 0.5751 0.040 Uiso 1 1 calc R . . . .
C9 C 0.5531(5) 0.0644(2) 0.5319(2) 0.0336(15) Uani 1 1 d . . . . .
H9 H 0.5601 0.0397 0.5596 0.040 Uiso 1 1 calc R . . . .
C10 C 0.5484(4) 0.0458(2) 0.4819(2) 0.0289(14) Uani 1 1 d . . . . .
H10 H 0.5519 0.0081 0.4759 0.035 Uiso 1 1 calc R . . . .
C11 C 0.5328(4) 0.13255(19) 0.45046(19) 0.0215(12) Uani 1 1 d . . . . .
C12 C 0.5214(4) 0.1666(2) 0.40505(18) 0.0220(12) Uani 1 1 d . . . . .
C13 C 0.5234(4) 0.2945(2) 0.5279(2) 0.0248(13) Uani 1 1 d . . . . .
C14 C 0.5178(4) 0.3420(2) 0.5602(2) 0.0280(14) Uani 1 1 d . . . . .
C15 C 0.5084(4) 0.3936(2) 0.5411(2) 0.0310(14) Uani 1 1 d . . . . .
H15 H 0.5089 0.3998 0.5053 0.037 Uiso 1 1 calc R . . . .
C16 C 0.4983(4) 0.4362(2) 0.5750(2) 0.0362(15) Uani 1 1 d . . . . .
H16 H 0.4911 0.4719 0.5624 0.043 Uiso 1 1 calc R . . . .
C17 C 0.4987(4) 0.4268(2) 0.6267(2) 0.0373(15) Uani 1 1 d . . . . .
H17 H 0.4906 0.4551 0.6509 0.045 Uiso 1 1 calc R . . . .
C18 C 0.5117(4) 0.3739(2) 0.6417(2) 0.0345(14) Uani 1 1 d . . . . .
C19 C 0.6889(4) -0.0452(2) 0.3726(2) 0.0346(15) Uani 1 1 d . . . . .
C20 C 0.6954(5) -0.0998(3) 0.3662(3) 0.0517(18) Uani 1 1 d . . . . .
H20 H 0.6595 -0.1169 0.3398 0.062 Uiso 1 1 calc R . . . .
C21 C 0.7544(7) -0.1305(3) 0.3980(3) 0.072(3) Uani 1 1 d . . . . .
H21 H 0.7595 -0.1683 0.3929 0.086 Uiso 1 1 calc R . . . .
C22 C 0.8047(6) -0.1065(3) 0.4363(3) 0.063(2) Uani 1 1 d . . . . .
H22 H 0.8444 -0.1276 0.4582 0.075 Uiso 1 1 calc R . . . .
C23 C 0.7982(6) -0.0527(3) 0.4435(3) 0.056(2) Uani 1 1 d . . . . .
H23 H 0.8341 -0.0361 0.4702 0.068 Uiso 1 1 calc R . . . .
C24 C 0.7405(5) -0.0216(3) 0.4127(3) 0.0485(18) Uani 1 1 d . . . . .
H24 H 0.7356 0.0161 0.4187 0.058 Uiso 1 1 calc R . . . .
C25 C 0.7143(5) 0.0245(2) 0.2879(2) 0.0346(15) Uani 1 1 d . . . . .
C26 C 0.6952(5) 0.0713(3) 0.2599(3) 0.0495(19) Uani 1 1 d . . . . .
H26 H 0.6359 0.0898 0.2648 0.059 Uiso 1 1 calc R . . . .
C27 C 0.7610(6) 0.0908(3) 0.2256(3) 0.062(2) Uani 1 1 d . . . . .
H27 H 0.7465 0.1222 0.2061 0.074 Uiso 1 1 calc R . . . .
C28 C 0.8495(6) 0.0648(4) 0.2191(3) 0.061(2) Uani 1 1 d . . . . .
H28 H 0.8955 0.0787 0.1955 0.074 Uiso 1 1 calc R . . . .
C29 C 0.8695(5) 0.0199(3) 0.2463(3) 0.055(2) Uani 1 1 d . . . . .
H29 H 0.9297 0.0023 0.2419 0.066 Uiso 1 1 calc R . . . .
C30 C 0.8028(5) -0.0006(3) 0.2806(2) 0.0432(17) Uani 1 1 d . . . . .
H30 H 0.8178 -0.0323 0.2995 0.052 Uiso 1 1 calc R . . . .
C31 C 0.5496(4) -0.0453(2) 0.2884(2) 0.0336(15) Uani 1 1 d . . . . .
C32 C 0.5653(5) -0.0485(3) 0.2361(2) 0.0420(17) Uani 1 1 d . . . . .
H32 H 0.6216 -0.0326 0.2219 0.050 Uiso 1 1 calc R . . . .
C33 C 0.5006(5) -0.0744(3) 0.2041(2) 0.0457(17) Uani 1 1 d . . . . .
H33 H 0.5116 -0.0760 0.1682 0.055 Uiso 1 1 calc R . . . .
C34 C 0.4198(5) -0.0979(3) 0.2253(3) 0.056(2) Uani 1 1 d . . . . .
H34 H 0.3752 -0.1159 0.2036 0.068 Uiso 1 1 calc R . . . .
C35 C 0.4023(5) -0.0957(3) 0.2767(2) 0.0433(17) Uani 1 1 d . . . . .
H35 H 0.3459 -0.1118 0.2906 0.052 Uiso 1 1 calc R . . . .
C36 C 0.4671(5) -0.0701(2) 0.30806(19) 0.0329(15) Uani 1 1 d . . . . .
C37 C 0.3602(5) -0.0669(3) 0.3799(2) 0.0378(16) Uani 1 1 d . . . . .
C38 C 0.3250(6) -0.1143(3) 0.3991(3) 0.058(2) Uani 1 1 d . . . . .
H38 H 0.3635 -0.1460 0.3986 0.070 Uiso 1 1 calc R . . . .
C39 C 0.2334(7) -0.1158(3) 0.4194(3) 0.067(2) Uani 1 1 d . . . . .
H39 H 0.2072 -0.1489 0.4313 0.080 Uiso 1 1 calc R . . . .
C40 C 0.1796(6) -0.0689(3) 0.4222(2) 0.052(2) Uani 1 1 d . . . . .
H40 H 0.1165 -0.0697 0.4363 0.063 Uiso 1 1 calc R . . . .
C41 C 0.2175(5) -0.0215(3) 0.4046(2) 0.0424(17) Uani 1 1 d . . . . .
H41 H 0.1814 0.0109 0.4079 0.051 Uiso 1 1 calc R . . . .
C42 C 0.3102(5) -0.0201(2) 0.3816(2) 0.0327(15) Uani 1 1 d . . . . .
C43 C 0.3168(4) 0.0462(2) 0.2897(2) 0.0326(15) Uani 1 1 d . . . . .
C44 C 0.3819(5) 0.0534(3) 0.2508(2) 0.0436(17) Uani 1 1 d . . . . .
H44 H 0.4488 0.0551 0.2586 0.052 Uiso 1 1 calc R . . . .
C45 C 0.3523(5) 0.0580(3) 0.2002(2) 0.0456(17) Uani 1 1 d . . . . .
H45 H 0.3980 0.0641 0.1737 0.055 Uiso 1 1 calc R . . . .
C46 C 0.2552(6) 0.0537(3) 0.1891(3) 0.0486(18) Uani 1 1 d . . . . .
H46 H 0.2338 0.0557 0.1546 0.058 Uiso 1 1 calc R . . . .
C47 C 0.1887(5) 0.0466(3) 0.2283(3) 0.0462(18) Uani 1 1 d . . . . .
H47 H 0.1219 0.0442 0.2206 0.055 Uiso 1 1 calc R . . . .
C48 C 0.2194(5) 0.0428(3) 0.2783(2) 0.0411(17) Uani 1 1 d . . . . .
H48 H 0.1737 0.0379 0.3050 0.049 Uiso 1 1 calc R . . . .
C49 C 0.3033(4) 0.0961(2) 0.3899(2) 0.0272(14) Uani 1 1 d . . . . .
C50 C 0.2784(4) 0.1439(2) 0.3644(3) 0.0359(15) Uani 1 1 d . . . . .
H50 H 0.2779 0.1443 0.3280 0.043 Uiso 1 1 calc R . . . .
C51 C 0.2545(5) 0.1903(2) 0.3905(2) 0.0367(16) Uani 1 1 d . . . . .
H51 H 0.2388 0.2223 0.3725 0.044 Uiso 1 1 calc R . . . .
C52 C 0.2539(4) 0.1894(3) 0.4433(3) 0.0403(17) Uani 1 1 d . . . . .
H52 H 0.2376 0.2211 0.4617 0.048 Uiso 1 1 calc R . . . .
C53 C 0.2766(4) 0.1432(3) 0.4696(2) 0.0408(17) Uani 1 1 d . . . . .
H53 H 0.2753 0.1430 0.5059 0.049 Uiso 1 1 calc R . . . .
C54 C 0.3019(4) 0.0961(2) 0.4426(2) 0.0341(15) Uani 1 1 d . . . . .
H54 H 0.3180 0.0642 0.4608 0.041 Uiso 1 1 calc R . . . .
C55 C 0.3025(4) 0.2758(2) 0.6187(2) 0.0256(14) Uani 1 1 d . . . . .
C56 C 0.2995(4) 0.2699(2) 0.5658(2) 0.0296(14) Uani 1 1 d . . . . .
H56 H 0.3133 0.2360 0.5505 0.035 Uiso 1 1 calc R . . . .
C57 C 0.2762(4) 0.3139(2) 0.5355(2) 0.0292(14) Uani 1 1 d . . . . .
H57 H 0.2733 0.3099 0.4993 0.035 Uiso 1 1 calc R . . . .
C58 C 0.2572(4) 0.3635(2) 0.5572(2) 0.0316(15) Uani 1 1 d . . . . .
H58 H 0.2437 0.3938 0.5361 0.038 Uiso 1 1 calc R . . . .
C59 C 0.2580(4) 0.3687(2) 0.6096(2) 0.0348(16) Uani 1 1 d . . . . .
H59 H 0.2431 0.4025 0.6248 0.042 Uiso 1 1 calc R . . . .
C60 C 0.2803(4) 0.3250(2) 0.6403(2) 0.0327(14) Uani 1 1 d . . . . .
H60 H 0.2804 0.3289 0.6765 0.039 Uiso 1 1 calc R . . . .
C61 C 0.3138(4) 0.2308(2) 0.7212(2) 0.0332(14) Uani 1 1 d . . . . .
C62 C 0.3766(5) 0.2361(3) 0.7620(2) 0.0502(18) Uani 1 1 d . . . . .
H62 H 0.4442 0.2374 0.7562 0.060 Uiso 1 1 calc R . . . .
C63 C 0.3409(7) 0.2395(4) 0.8113(3) 0.070(2) Uani 1 1 d . . . . .
H63 H 0.3845 0.2422 0.8393 0.084 Uiso 1 1 calc R . . . .
C64 C 0.2453(7) 0.2391(3) 0.8203(3) 0.068(2) Uani 1 1 d . . . . .
H64 H 0.2225 0.2412 0.8545 0.082 Uiso 1 1 calc R . . . .
C65 C 0.1804(6) 0.2358(3) 0.7809(3) 0.066(2) Uani 1 1 d . . . . .
H65 H 0.1130 0.2369 0.7872 0.079 Uiso 1 1 calc R . . . .
C66 C 0.2163(5) 0.2306(3) 0.7316(2) 0.0470(17) Uani 1 1 d . . . . .
H66 H 0.1721 0.2268 0.7040 0.056 Uiso 1 1 calc R . . . .
C67 C 0.3099(4) 0.1607(2) 0.6343(2) 0.0301(14) Uani 1 1 d . . . . .
C68 C 0.2170(5) 0.1565(2) 0.6127(2) 0.0359(16) Uani 1 1 d . . . . .
H68 H 0.1773 0.1876 0.6102 0.043 Uiso 1 1 calc R . . . .
C69 C 0.1838(5) 0.1080(3) 0.5955(2) 0.0406(16) Uani 1 1 d . . . . .
H69 H 0.1210 0.1059 0.5811 0.049 Uiso 1 1 calc R . . . .
C70 C 0.2391(5) 0.0619(3) 0.5985(2) 0.0474(19) Uani 1 1 d . . . . .
H70 H 0.2146 0.0285 0.5862 0.057 Uiso 1 1 calc R . . . .
C71 C 0.3309(5) 0.0646(3) 0.6195(2) 0.0429(17) Uani 1 1 d . . . . .
H71 H 0.3698 0.0332 0.6219 0.052 Uiso 1 1 calc R . . . .
C72 C 0.3649(4) 0.1137(2) 0.6369(2) 0.0317(14) Uani 1 1 d . . . . .
C73 C 0.4736(5) 0.1145(2) 0.7088(2) 0.0348(15) Uani 1 1 d . . . . .
C74 C 0.4071(5) 0.0913(3) 0.7408(2) 0.0402(16) Uani 1 1 d . . . . .
H74 H 0.3492 0.0765 0.7275 0.048 Uiso 1 1 calc R . . . .
C75 C 0.4256(6) 0.0898(3) 0.7925(3) 0.0519(19) Uani 1 1 d . . . . .
H75 H 0.3793 0.0745 0.8150 0.062 Uiso 1 1 calc R . . . .
C76 C 0.5098(5) 0.1101(3) 0.8118(2) 0.0491(18) Uani 1 1 d . . . . .
H76 H 0.5226 0.1080 0.8475 0.059 Uiso 1 1 calc R . . . .
C77 C 0.5769(5) 0.1339(3) 0.7789(2) 0.0413(16) Uani 1 1 d . . . . .
H77 H 0.6350 0.1482 0.7925 0.050 Uiso 1 1 calc R . . . .
C78 C 0.5602(4) 0.1369(2) 0.7264(2) 0.0315(15) Uani 1 1 d . . . . .
C79 C 0.7254(5) 0.2059(3) 0.7275(2) 0.0350(16) Uani 1 1 d . . . . .
C80 C 0.7123(5) 0.2591(3) 0.7427(2) 0.0499(19) Uani 1 1 d . . . . .
H80 H 0.6586 0.2788 0.7299 0.060 Uiso 1 1 calc R . . . .
C81 C 0.7747(6) 0.2837(3) 0.7754(3) 0.065(2) Uani 1 1 d . . . . .
H81 H 0.7647 0.3203 0.7848 0.078 Uiso 1 1 calc R . . . .
C82 C 0.8535(6) 0.2553(3) 0.7954(3) 0.061(2) Uani 1 1 d . . . . .
H82 H 0.8952 0.2714 0.8198 0.073 Uiso 1 1 calc R . . . .
C83 C 0.8688(5) 0.2037(3) 0.7788(2) 0.0463(18) Uani 1 1 d . . . . .
H83 H 0.9234 0.1844 0.7909 0.056 Uiso 1 1 calc R . . . .
C84 C 0.8061(5) 0.1789(3) 0.7446(2) 0.0412(17) Uani 1 1 d . . . . .
H84 H 0.8190 0.1433 0.7330 0.049 Uiso 1 1 calc R . . . .
C85 C 0.7084(4) 0.1280(2) 0.6472(2) 0.0302(15) Uani 1 1 d . . . . .
C86 C 0.7767(5) 0.1485(3) 0.6130(2) 0.0386(16) Uani 1 1 d . . . . .
H86 H 0.7838 0.1864 0.6092 0.046 Uiso 1 1 calc R . . . .
C87 C 0.8338(5) 0.1141(3) 0.5848(2) 0.0412(17) Uani 1 1 d . . . . .
H87 H 0.8802 0.1284 0.5617 0.049 Uiso 1 1 calc R . . . .
C88 C 0.8242(5) 0.0599(3) 0.5897(2) 0.0462(18) Uani 1 1 d . . . . .
H88 H 0.8641 0.0365 0.5701 0.055 Uiso 1 1 calc R . . . .
C89 C 0.7574(5) 0.0385(3) 0.6227(3) 0.0499(19) Uani 1 1 d . . . . .
H89 H 0.7509 0.0005 0.6257 0.060 Uiso 1 1 calc R . . . .
C90 C 0.6995(5) 0.0724(3) 0.6515(2) 0.0439(17) Uani 1 1 d . . . . .
H90 H 0.6534 0.0575 0.6744 0.053 Uiso 1 1 calc R . . . .
Br1 Br 0.51258(5) 0.35770(3) 0.71324(2) 0.0490(2) Uani 1 1 d . . . . .


_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
Ag1 P3 2.5235(16) . ?
Ag1 P4 2.4039(15) . ?
Ag1 N4 2.265(4) . ?
Ag1 N5 2.491(4) . ?
Cu1 P1 2.2076(16) . ?
Cu1 P2 2.2827(17) . ?
Cu1 N1 2.081(4) . ?
Cu1 N2 2.046(4) . ?
Cl1 O3 1.467(8) . ?
Cl1 O4 1.389(6) . ?
Cl1 O5 1.384(7) . ?
Cl1 O6 1.346(7) . ?
P1 C19 1.825(6) . ?
P1 C25 1.821(7) . ?
P1 C31 1.838(6) . ?
P2 C42 1.829(6) . ?
P2 C43 1.839(6) . ?
P2 C49 1.811(6) . ?
P3 C55 1.817(6) . ?
P3 C61 1.817(6) . ?
P3 C67 1.827(6) . ?
P4 C78 1.826(6) . ?
P4 C79 1.827(7) . ?
P4 C85 1.828(6) . ?
O1 C36 1.394(6) . ?
O1 C37 1.412(7) . ?
O2 C72 1.401(7) . ?
O2 C73 1.407(7) . ?
N1 C1 1.353(7) . ?
N1 C12 1.341(6) . ?
N2 C10 1.335(7) . ?
N2 C11 1.355(6) . ?
N3 C5 1.360(6) . ?
N3 C13 1.366(7) . ?
N4 C6 1.374(6) . ?
N4 C13 1.346(6) . ?
N5 C14 1.364(7) . ?
N5 C18 1.304(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.374(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.371(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.408(7) . ?
C4 C5 1.433(7) . ?
C4 C12 1.418(7) . ?
C5 C6 1.376(7) . ?
C6 C7 1.437(7) . ?
C7 C8 1.397(7) . ?
C7 C11 1.416(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.366(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.465(7) . ?
C13 C14 1.452(7) . ?
C14 C15 1.379(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.371(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(8) . ?
C18 Br1 1.911(6) . ?
C19 C20 1.368(8) . ?
C19 C24 1.398(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.357(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.352(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.370(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(9) . ?
C25 C30 1.388(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.367(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.350(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(8) . ?
C31 C36 1.397(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.366(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.371(8) . ?
C37 C38 1.368(9) . ?
C37 C42 1.354(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.376(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.367(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.420(9) . ?
C43 C44 1.372(8) . ?
C43 C48 1.386(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.389(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.388(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.376(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.404(8) . ?
C49 C54 1.376(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.377(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.379(9) . ?
C52 H52 0.9500 . ?
C52 C53 1.370(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.409(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.391(7) . ?
C55 C60 1.378(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.387(8) . ?
C57 H57 0.9500 . ?
C57 C58 1.379(8) . ?
C58 H58 0.9500 . ?
C58 C59 1.376(8) . ?
C59 H59 0.9500 . ?
C59 C60 1.383(8) . ?
C60 H60 0.9500 . ?
C61 C62 1.384(9) . ?
C61 C66 1.379(9) . ?
C62 H62 0.9500 . ?
C62 C63 1.382(9) . ?
C63 H63 0.9500 . ?
C63 C64 1.346(12) . ?
C64 H64 0.9500 . ?
C64 C65 1.369(11) . ?
C65 H65 0.9500 . ?
C65 C66 1.387(9) . ?
C66 H66 0.9500 . ?
C67 C68 1.409(9) . ?
C67 C72 1.395(8) . ?
C68 H68 0.9500 . ?
C68 C69 1.364(9) . ?
C69 H69 0.9500 . ?
C69 C70 1.380(9) . ?
C70 H70 0.9500 . ?
C70 C71 1.387(10) . ?
C71 H71 0.9500 . ?
C71 C72 1.382(8) . ?
C73 C74 1.371(8) . ?
C73 C78 1.401(9) . ?
C74 H74 0.9500 . ?
C74 C75 1.374(9) . ?
C75 H75 0.9500 . ?
C75 C76 1.368(10) . ?
C76 H76 0.9500 . ?
C76 C77 1.399(9) . ?
C77 H77 0.9500 . ?
C77 C78 1.391(8) . ?
C79 C80 1.391(9) . ?
C79 C84 1.378(9) . ?
C80 H80 0.9500 . ?
C80 C81 1.361(10) . ?
C81 H81 0.9500 . ?
C81 C82 1.401(11) . ?
C82 H82 0.9500 . ?
C82 C83 1.367(10) . ?
C83 H83 0.9500 . ?
C83 C84 1.390(9) . ?
C84 H84 0.9500 . ?
C85 C86 1.396(8) . ?
C85 C90 1.388(8) . ?
C86 H86 0.9500 . ?
C86 C87 1.378(8) . ?
C87 H87 0.9500 . ?
C87 C88 1.357(9) . ?
C88 H88 0.9500 . ?
C88 C89 1.371(9) . ?
C89 H89 0.9500 . ?
C89 C90 1.384(9) . ?
C90 H90 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
P4 Ag1 P3 110.87(5) . . ?
P4 Ag1 N5 139.57(11) . . ?
N4 Ag1 P3 103.28(12) . . ?
N4 Ag1 P4 128.78(12) . . ?
N4 Ag1 N5 71.00(14) . . ?
N5 Ag1 P3 93.96(11) . . ?
P1 Cu1 P2 114.96(6) . . ?
N1 Cu1 P1 129.86(13) . . ?
N1 Cu1 P2 98.57(13) . . ?
N2 Cu1 P1 120.66(14) . . ?
N2 Cu1 P2 105.36(14) . . ?
N2 Cu1 N1 80.98(16) . . ?
O4 Cl1 O3 107.7(5) . . ?
O5 Cl1 O3 110.4(6) . . ?
O5 Cl1 O4 109.4(5) . . ?
O6 Cl1 O3 111.6(6) . . ?
O6 Cl1 O4 112.6(6) . . ?
O6 Cl1 O5 105.1(6) . . ?
C19 P1 Cu1 117.4(2) . . ?
C19 P1 C31 106.1(3) . . ?
C25 P1 Cu1 117.7(2) . . ?
C25 P1 C19 101.8(3) . . ?
C25 P1 C31 103.1(3) . . ?
C31 P1 Cu1 109.2(2) . . ?
C42 P2 Cu1 119.7(2) . . ?
C42 P2 C43 104.9(3) . . ?
C43 P2 Cu1 116.2(2) . . ?
C49 P2 Cu1 104.39(19) . . ?
C49 P2 C42 105.1(3) . . ?
C49 P2 C43 105.2(3) . . ?
C55 P3 Ag1 103.12(18) . . ?
C55 P3 C61 106.1(3) . . ?
C55 P3 C67 104.8(3) . . ?
C61 P3 Ag1 124.8(2) . . ?
C61 P3 C67 103.4(3) . . ?
C67 P3 Ag1 112.98(19) . . ?
C78 P4 Ag1 108.94(19) . . ?
C78 P4 C79 103.0(3) . . ?
C78 P4 C85 106.4(3) . . ?
C79 P4 Ag1 119.4(2) . . ?
C79 P4 C85 103.0(3) . . ?
C85 P4 Ag1 114.82(18) . . ?
C36 O1 C37 116.9(5) . . ?
C72 O2 C73 118.1(5) . . ?
C1 N1 Cu1 129.4(3) . . ?
C12 N1 Cu1 111.8(3) . . ?
C12 N1 C1 118.3(4) . . ?
C10 N2 Cu1 128.1(3) . . ?
C10 N2 C11 118.5(4) . . ?
C11 N2 Cu1 113.3(3) . . ?
C5 N3 C13 101.6(4) . . ?
C6 N4 Ag1 139.0(3) . . ?
C13 N4 Ag1 117.6(3) . . ?
C13 N4 C6 103.2(4) . . ?
C14 N5 Ag1 113.2(3) . . ?
C18 N5 Ag1 129.9(4) . . ?
C18 N5 C14 116.9(5) . . ?
N1 C1 H1 119.3 . . ?
N1 C1 C2 121.4(5) . . ?
C2 C1 H1 119.3 . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.7(5) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.2(5) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 C5 124.2(5) . . ?
C3 C4 C12 117.1(5) . . ?
C12 C4 C5 118.7(5) . . ?
N3 C5 C4 127.9(5) . . ?
N3 C5 C6 111.2(4) . . ?
C6 C5 C4 120.9(5) . . ?
N4 C6 C5 108.2(4) . . ?
N4 C6 C7 128.4(5) . . ?
C5 C6 C7 123.4(5) . . ?
C8 C7 C6 126.9(5) . . ?
C8 C7 C11 117.0(5) . . ?
C11 C7 C6 116.1(4) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(5) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.1(5) . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 122.7(5) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N2 C11 C7 122.2(5) . . ?
N2 C11 C12 116.0(4) . . ?
C7 C11 C12 121.7(4) . . ?
N1 C12 C4 123.3(5) . . ?
N1 C12 C11 117.5(4) . . ?
C4 C12 C11 119.2(4) . . ?
N3 C13 C14 121.3(5) . . ?
N4 C13 N3 115.8(4) . . ?
N4 C13 C14 122.8(5) . . ?
N5 C14 C13 115.4(5) . . ?
N5 C14 C15 121.4(5) . . ?
C15 C14 C13 123.2(5) . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.1(5) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(5) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 121.9 . . ?
C16 C17 C18 116.2(5) . . ?
C18 C17 H17 121.9 . . ?
N5 C18 C17 126.3(5) . . ?
N5 C18 Br1 115.0(4) . . ?
C17 C18 Br1 118.6(4) . . ?
C20 C19 P1 123.8(5) . . ?
C20 C19 C24 118.2(6) . . ?
C24 C19 P1 117.9(5) . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.5(7) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(7) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(7) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.0(7) . . ?
C24 C23 H23 119.5 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.1(6) . . ?
C23 C24 H24 119.9 . . ?
C26 C25 P1 118.0(5) . . ?
C30 C25 P1 124.1(5) . . ?
C30 C25 C26 117.9(6) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.7(7) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(7) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(7) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.5(7) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 H30 119.5 . . ?
C29 C30 C25 120.9(7) . . ?
C29 C30 H30 119.5 . . ?
C32 C31 P1 122.5(5) . . ?
C32 C31 C36 117.8(5) . . ?
C36 C31 P1 118.8(4) . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.3(6) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.7(6) . . ?
C34 C33 H33 120.6 . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.5(6) . . ?
C35 C34 H34 119.3 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.3(6) . . ?
C36 C35 H35 120.3 . . ?
O1 C36 C31 115.9(5) . . ?
C35 C36 O1 122.7(6) . . ?
C35 C36 C31 121.3(5) . . ?
C38 C37 O1 117.1(6) . . ?
C42 C37 O1 119.9(5) . . ?
C42 C37 C38 122.8(7) . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.6(8) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.7(7) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.8(7) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.8(7) . . ?
C42 C41 H41 119.6 . . ?
C37 C42 P2 120.3(5) . . ?
C37 C42 C41 117.1(6) . . ?
C41 C42 P2 122.6(5) . . ?
C44 C43 P2 118.3(5) . . ?
C44 C43 C48 119.3(6) . . ?
C48 C43 P2 122.4(5) . . ?
C43 C44 H44 119.3 . . ?
C43 C44 C45 121.4(6) . . ?
C45 C44 H44 119.3 . . ?
C44 C45 H45 120.6 . . ?
C46 C45 C44 118.7(6) . . ?
C46 C45 H45 120.6 . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.2(6) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.2(6) . . ?
C48 C47 H47 119.9 . . ?
C43 C48 H48 119.9 . . ?
C47 C48 C43 120.1(6) . . ?
C47 C48 H48 119.9 . . ?
C50 C49 P2 120.3(4) . . ?
C54 C49 P2 120.0(5) . . ?
C54 C49 C50 118.1(5) . . ?
C49 C50 H50 119.1 . . ?
C51 C50 C49 121.9(6) . . ?
C51 C50 H50 119.1 . . ?
C50 C51 H51 120.5 . . ?
C50 C51 C52 119.0(6) . . ?
C52 C51 H51 120.5 . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.8(6) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 119.9(6) . . ?
C54 C53 H53 120.0 . . ?
C49 C54 C53 120.3(6) . . ?
C49 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C56 C55 P3 118.8(4) . . ?
C60 C55 P3 120.1(4) . . ?
C60 C55 C56 119.5(5) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 C55 119.4(5) . . ?
C57 C56 H56 120.3 . . ?
C56 C57 H57 119.6 . . ?
C58 C57 C56 120.8(5) . . ?
C58 C57 H57 119.6 . . ?
C57 C58 H58 120.3 . . ?
C59 C58 C57 119.4(5) . . ?
C59 C58 H58 120.3 . . ?
C58 C59 H59 119.8 . . ?
C58 C59 C60 120.3(6) . . ?
C60 C59 H59 119.8 . . ?
C55 C60 C59 120.4(6) . . ?
C55 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C62 C61 P3 119.6(5) . . ?
C66 C61 P3 122.7(5) . . ?
C66 C61 C62 117.7(6) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.0(7) . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 119.5 . . ?
C64 C63 C62 120.9(7) . . ?
C64 C63 H63 119.5 . . ?
C63 C64 H64 119.4 . . ?
C63 C64 C65 121.1(7) . . ?
C65 C64 H64 119.4 . . ?
C64 C65 H65 121.0 . . ?
C64 C65 C66 117.9(8) . . ?
C66 C65 H65 121.0 . . ?
C61 C66 C65 122.3(7) . . ?
C61 C66 H66 118.8 . . ?
C65 C66 H66 118.8 . . ?
C68 C67 P3 123.4(4) . . ?
C72 C67 P3 119.3(5) . . ?
C72 C67 C68 117.3(5) . . ?
C67 C68 H68 119.8 . . ?
C69 C68 C67 120.3(6) . . ?
C69 C68 H68 119.8 . . ?
C68 C69 H69 119.2 . . ?
C68 C69 C70 121.6(6) . . ?
C70 C69 H69 119.2 . . ?
C69 C70 H70 120.3 . . ?
C69 C70 C71 119.5(6) . . ?
C71 C70 H70 120.3 . . ?
C70 C71 H71 120.5 . . ?
C72 C71 C70 119.1(6) . . ?
C72 C71 H71 120.5 . . ?
C67 C72 O2 119.6(5) . . ?
C71 C72 O2 118.2(5) . . ?
C71 C72 C67 122.2(6) . . ?
C74 C73 O2 121.6(6) . . ?
C74 C73 C78 122.7(5) . . ?
C78 C73 O2 115.7(5) . . ?
C73 C74 H74 120.5 . . ?
C73 C74 C75 119.1(7) . . ?
C75 C74 H74 120.5 . . ?
C74 C75 H75 119.6 . . ?
C76 C75 C74 120.8(6) . . ?
C76 C75 H75 119.6 . . ?
C75 C76 H76 120.2 . . ?
C75 C76 C77 119.7(6) . . ?
C77 C76 H76 120.2 . . ?
C76 C77 H77 119.4 . . ?
C78 C77 C76 121.2(6) . . ?
C78 C77 H77 119.4 . . ?
C73 C78 P4 120.7(4) . . ?
C77 C78 P4 122.2(5) . . ?
C77 C78 C73 116.4(5) . . ?
C80 C79 P4 118.0(5) . . ?
C84 C79 P4 123.6(5) . . ?
C84 C79 C80 118.3(6) . . ?
C79 C80 H80 119.3 . . ?
C81 C80 C79 121.4(7) . . ?
C81 C80 H80 119.3 . . ?
C80 C81 H81 119.8 . . ?
C80 C81 C82 120.4(7) . . ?
C82 C81 H81 119.8 . . ?
C81 C82 H82 120.9 . . ?
C83 C82 C81 118.2(7) . . ?
C83 C82 H82 120.9 . . ?
C82 C83 H83 119.3 . . ?
C82 C83 C84 121.4(7) . . ?
C84 C83 H83 119.3 . . ?
C79 C84 C83 120.1(6) . . ?
C79 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C86 C85 P4 117.5(5) . . ?
C90 C85 P4 124.2(5) . . ?
C90 C85 C86 118.3(6) . . ?
C85 C86 H86 119.8 . . ?
C87 C86 C85 120.5(6) . . ?
C87 C86 H86 119.8 . . ?
C86 C87 H87 119.8 . . ?
C88 C87 C86 120.4(7) . . ?
C88 C87 H87 119.8 . . ?
C87 C88 H88 119.7 . . ?
C87 C88 C89 120.6(6) . . ?
C89 C88 H88 119.7 . . ?
C88 C89 H89 120.0 . . ?
C88 C89 C90 119.9(6) . . ?
C90 C89 H89 120.0 . . ?
C85 C90 H90 119.8 . . ?
C89 C90 C85 120.4(6) . . ?
C89 C90 H90 119.8 . . ?

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
Ag1 P3 C55 C56 68.4(5) . . . . ?
Ag1 P3 C55 C60 -97.4(5) . . . . ?
Ag1 P3 C61 C62 -7.7(6) . . . . ?
Ag1 P3 C61 C66 172.5(5) . . . . ?
Ag1 P3 C67 C68 -138.5(4) . . . . ?
Ag1 P3 C67 C72 39.6(5) . . . . ?
Ag1 P4 C78 C73 42.1(5) . . . . ?
Ag1 P4 C78 C77 -128.6(5) . . . . ?
Ag1 P4 C79 C80 20.5(6) . . . . ?
Ag1 P4 C79 C84 -157.0(4) . . . . ?
Ag1 P4 C85 C86 62.2(5) . . . . ?
Ag1 P4 C85 C90 -118.3(5) . . . . ?
Ag1 N4 C6 C5 173.7(4) . . . . ?
Ag1 N4 C6 C7 -4.6(10) . . . . ?
Ag1 N4 C13 N3 -175.5(4) . . . . ?
Ag1 N4 C13 C14 1.1(7) . . . . ?
Ag1 N5 C14 C13 0.9(6) . . . . ?
Ag1 N5 C14 C15 179.6(4) . . . . ?
Ag1 N5 C18 C17 -177.0(4) . . . . ?
Ag1 N5 C18 Br1 0.7(7) . . . . ?
Cu1 P1 C19 C20 132.5(5) . . . . ?
Cu1 P1 C19 C24 -50.1(6) . . . . ?
Cu1 P1 C25 C26 -31.6(6) . . . . ?
Cu1 P1 C25 C30 150.1(4) . . . . ?
Cu1 P1 C31 C32 118.3(5) . . . . ?
Cu1 P1 C31 C36 -51.0(5) . . . . ?
Cu1 P2 C42 C37 -38.1(5) . . . . ?
Cu1 P2 C42 C41 141.1(4) . . . . ?
Cu1 P2 C43 C44 6.8(6) . . . . ?
Cu1 P2 C43 C48 -172.9(4) . . . . ?
Cu1 P2 C49 C50 91.3(5) . . . . ?
Cu1 P2 C49 C54 -73.9(5) . . . . ?
Cu1 N1 C1 C2 171.0(4) . . . . ?
Cu1 N1 C12 C4 -175.3(4) . . . . ?
Cu1 N1 C12 C11 5.0(6) . . . . ?
Cu1 N2 C10 C9 -176.3(4) . . . . ?
Cu1 N2 C11 C7 176.7(4) . . . . ?
Cu1 N2 C11 C12 -3.0(6) . . . . ?
P1 C19 C20 C21 175.6(6) . . . . ?
P1 C19 C24 C23 -175.6(6) . . . . ?
P1 C25 C26 C27 -176.8(6) . . . . ?
P1 C25 C30 C29 177.6(5) . . . . ?
P1 C31 C32 C33 -168.1(5) . . . . ?
P1 C31 C36 O1 -12.2(7) . . . . ?
P1 C31 C36 C35 168.3(5) . . . . ?
P2 C43 C44 C45 -178.7(5) . . . . ?
P2 C43 C48 C47 179.7(5) . . . . ?
P2 C49 C50 C51 -164.5(5) . . . . ?
P2 C49 C54 C53 165.2(5) . . . . ?
P3 C55 C56 C57 -164.5(4) . . . . ?
P3 C55 C60 C59 163.8(4) . . . . ?
P3 C61 C62 C63 -178.1(6) . . . . ?
P3 C61 C66 C65 -179.9(6) . . . . ?
P3 C67 C68 C69 178.3(5) . . . . ?
P3 C67 C72 O2 -1.5(8) . . . . ?
P3 C67 C72 C71 -178.5(5) . . . . ?
P4 C79 C80 C81 179.4(6) . . . . ?
P4 C79 C84 C83 -178.4(5) . . . . ?
P4 C85 C86 C87 179.1(5) . . . . ?
P4 C85 C90 C89 -179.3(5) . . . . ?
O1 C37 C38 C39 178.1(6) . . . . ?
O1 C37 C42 P2 4.1(8) . . . . ?
O1 C37 C42 C41 -175.1(5) . . . . ?
O2 C73 C74 C75 178.6(5) . . . . ?
O2 C73 C78 P4 11.1(7) . . . . ?
O2 C73 C78 C77 -177.7(5) . . . . ?
N1 C1 C2 C3 2.2(9) . . . . ?
N2 C11 C12 N1 -1.4(7) . . . . ?
N2 C11 C12 C4 178.9(5) . . . . ?
N3 C5 C6 N4 1.3(7) . . . . ?
N3 C5 C6 C7 179.7(5) . . . . ?
N3 C13 C14 N5 175.0(5) . . . . ?
N3 C13 C14 C15 -3.7(9) . . . . ?
N4 C6 C7 C8 -0.8(10) . . . . ?
N4 C6 C7 C11 -179.8(5) . . . . ?
N4 C13 C14 N5 -1.4(8) . . . . ?
N4 C13 C14 C15 179.9(6) . . . . ?
N5 C14 C15 C16 -2.2(9) . . . . ?
C1 N1 C12 C4 -2.7(8) . . . . ?
C1 N1 C12 C11 177.7(5) . . . . ?
C1 C2 C3 C4 -1.4(9) . . . . ?
C2 C3 C4 C5 -179.8(5) . . . . ?
C2 C3 C4 C12 -1.2(8) . . . . ?
C3 C4 C5 N3 -3.3(9) . . . . ?
C3 C4 C5 C6 178.0(5) . . . . ?
C3 C4 C12 N1 3.3(8) . . . . ?
C3 C4 C12 C11 -177.0(5) . . . . ?
C4 C5 C6 N4 -179.8(5) . . . . ?
C4 C5 C6 C7 -1.4(9) . . . . ?
C5 N3 C13 N4 0.0(7) . . . . ?
C5 N3 C13 C14 -176.6(5) . . . . ?
C5 C4 C12 N1 -178.0(5) . . . . ?
C5 C4 C12 C11 1.7(8) . . . . ?
C5 C6 C7 C8 -178.8(6) . . . . ?
C5 C6 C7 C11 2.1(8) . . . . ?
C6 N4 C13 N3 0.8(7) . . . . ?
C6 N4 C13 C14 177.3(5) . . . . ?
C6 C7 C8 C9 -179.6(6) . . . . ?
C6 C7 C11 N2 179.3(5) . . . . ?
C6 C7 C11 C12 -1.0(8) . . . . ?
C7 C8 C9 C10 0.4(9) . . . . ?
C7 C11 C12 N1 178.8(5) . . . . ?
C7 C11 C12 C4 -0.9(8) . . . . ?
C8 C7 C11 N2 0.2(8) . . . . ?
C8 C7 C11 C12 179.9(5) . . . . ?
C8 C9 C10 N2 0.2(9) . . . . ?
C10 N2 C11 C7 0.5(8) . . . . ?
C10 N2 C11 C12 -179.3(5) . . . . ?
C11 N2 C10 C9 -0.7(9) . . . . ?
C11 C7 C8 C9 -0.6(9) . . . . ?
C12 N1 C1 C2 -0.1(8) . . . . ?
C12 C4 C5 N3 178.1(5) . . . . ?
C12 C4 C5 C6 -0.6(8) . . . . ?
C13 N3 C5 C4 -179.6(5) . . . . ?
C13 N3 C5 C6 -0.8(6) . . . . ?
C13 N4 C6 C5 -1.2(6) . . . . ?
C13 N4 C6 C7 -179.5(6) . . . . ?
C13 C14 C15 C16 176.4(5) . . . . ?
C14 N5 C18 C17 0.6(9) . . . . ?
C14 N5 C18 Br1 178.4(4) . . . . ?
C14 C15 C16 C17 0.7(9) . . . . ?
C15 C16 C17 C18 1.3(9) . . . . ?
C16 C17 C18 N5 -2.1(9) . . . . ?
C16 C17 C18 Br1 -179.8(4) . . . . ?
C18 N5 C14 C13 -177.2(5) . . . . ?
C18 N5 C14 C15 1.6(8) . . . . ?
C19 P1 C25 C26 -161.5(5) . . . . ?
C19 P1 C25 C30 20.2(6) . . . . ?
C19 P1 C31 C32 -114.2(5) . . . . ?
C19 P1 C31 C36 76.5(5) . . . . ?
C19 C20 C21 C22 1.2(13) . . . . ?
C20 C19 C24 C23 2.0(10) . . . . ?
C20 C21 C22 C23 -0.5(14) . . . . ?
C21 C22 C23 C24 0.7(13) . . . . ?
C22 C23 C24 C19 -1.4(12) . . . . ?
C24 C19 C20 C21 -1.9(11) . . . . ?
C25 P1 C19 C20 -97.5(6) . . . . ?
C25 P1 C19 C24 80.0(6) . . . . ?
C25 P1 C31 C32 -7.6(6) . . . . ?
C25 P1 C31 C36 -176.9(5) . . . . ?
C25 C26 C27 C28 -1.7(11) . . . . ?
C26 C25 C30 C29 -0.7(9) . . . . ?
C26 C27 C28 C29 0.8(11) . . . . ?
C27 C28 C29 C30 0.1(10) . . . . ?
C28 C29 C30 C25 -0.2(10) . . . . ?
C30 C25 C26 C27 1.6(10) . . . . ?
C31 P1 C19 C20 10.1(7) . . . . ?
C31 P1 C19 C24 -172.5(5) . . . . ?
C31 P1 C25 C26 88.7(5) . . . . ?
C31 P1 C25 C30 -89.7(5) . . . . ?
C31 C32 C33 C34 -0.7(10) . . . . ?
C32 C31 C36 O1 178.0(5) . . . . ?
C32 C31 C36 C35 -1.5(9) . . . . ?
C32 C33 C34 C35 0.4(11) . . . . ?
C33 C34 C35 C36 -0.7(11) . . . . ?
C34 C35 C36 O1 -178.3(6) . . . . ?
C34 C35 C36 C31 1.2(10) . . . . ?
C36 O1 C37 C38 101.5(6) . . . . ?
C36 O1 C37 C42 -83.0(6) . . . . ?
C36 C31 C32 C33 1.3(9) . . . . ?
C37 O1 C36 C31 150.0(5) . . . . ?
C37 O1 C36 C35 -30.5(8) . . . . ?
C37 C38 C39 C40 -3.0(11) . . . . ?
C38 C37 C42 P2 179.3(5) . . . . ?
C38 C37 C42 C41 0.1(9) . . . . ?
C38 C39 C40 C41 0.4(12) . . . . ?
C39 C40 C41 C42 2.5(10) . . . . ?
C40 C41 C42 P2 178.1(5) . . . . ?
C40 C41 C42 C37 -2.7(9) . . . . ?
C42 P2 C43 C44 -127.8(5) . . . . ?
C42 P2 C43 C48 52.5(6) . . . . ?
C42 P2 C49 C50 -141.9(5) . . . . ?
C42 P2 C49 C54 52.8(5) . . . . ?
C42 C37 C38 C39 2.8(11) . . . . ?
C43 P2 C42 C37 94.6(5) . . . . ?
C43 P2 C42 C41 -86.3(5) . . . . ?
C43 P2 C49 C50 -31.4(5) . . . . ?
C43 P2 C49 C54 163.3(5) . . . . ?
C43 C44 C45 C46 -2.0(10) . . . . ?
C44 C43 C48 C47 0.0(9) . . . . ?
C44 C45 C46 C47 2.0(10) . . . . ?
C45 C46 C47 C48 -1.0(10) . . . . ?
C46 C47 C48 C43 0.0(10) . . . . ?
C48 C43 C44 C45 1.0(10) . . . . ?
C49 P2 C42 C37 -154.8(5) . . . . ?
C49 P2 C42 C41 24.4(6) . . . . ?
C49 P2 C43 C44 121.6(5) . . . . ?
C49 P2 C43 C48 -58.1(6) . . . . ?
C49 C50 C51 C52 -0.9(9) . . . . ?
C50 C49 C54 C53 -0.4(9) . . . . ?
C50 C51 C52 C53 0.0(9) . . . . ?
C51 C52 C53 C54 0.6(10) . . . . ?
C52 C53 C54 C49 -0.4(9) . . . . ?
C54 C49 C50 C51 1.1(9) . . . . ?
C55 P3 C61 C62 -126.9(5) . . . . ?
C55 P3 C61 C66 53.3(6) . . . . ?
C55 P3 C67 C68 -26.9(6) . . . . ?
C55 P3 C67 C72 151.1(5) . . . . ?
C55 C56 C57 C58 0.8(9) . . . . ?
C56 C55 C60 C59 -1.9(8) . . . . ?
C56 C57 C58 C59 -2.4(9) . . . . ?
C57 C58 C59 C60 1.9(9) . . . . ?
C58 C59 C60 C55 0.3(9) . . . . ?
C60 C55 C56 C57 1.3(8) . . . . ?
C61 P3 C55 C56 -159.0(4) . . . . ?
C61 P3 C55 C60 35.2(5) . . . . ?
C61 P3 C67 C68 84.0(5) . . . . ?
C61 P3 C67 C72 -97.9(5) . . . . ?
C61 C62 C63 C64 -1.6(12) . . . . ?
C62 C61 C66 C65 0.3(11) . . . . ?
C62 C63 C64 C65 -0.6(14) . . . . ?
C63 C64 C65 C66 2.6(13) . . . . ?
C64 C65 C66 C61 -2.4(12) . . . . ?
C66 C61 C62 C63 1.7(10) . . . . ?
C67 P3 C55 C56 -50.0(5) . . . . ?
C67 P3 C55 C60 144.2(5) . . . . ?
C67 P3 C61 C62 123.1(5) . . . . ?
C67 P3 C61 C66 -56.6(6) . . . . ?
C67 C68 C69 C70 -0.1(9) . . . . ?
C68 C67 C72 O2 176.7(5) . . . . ?
C68 C67 C72 C71 -0.3(9) . . . . ?
C68 C69 C70 C71 0.1(10) . . . . ?
C69 C70 C71 C72 -0.2(9) . . . . ?
C70 C71 C72 O2 -176.7(5) . . . . ?
C70 C71 C72 C67 0.3(9) . . . . ?
C72 O2 C73 C74 24.7(7) . . . . ?
C72 O2 C73 C78 -156.7(5) . . . . ?
C72 C67 C68 C69 0.2(9) . . . . ?
C73 O2 C72 C67 83.6(6) . . . . ?
C73 O2 C72 C71 -99.3(6) . . . . ?
C73 C74 C75 C76 -1.4(10) . . . . ?
C74 C73 C78 P4 -170.4(5) . . . . ?
C74 C73 C78 C77 0.9(8) . . . . ?
C74 C75 C76 C77 1.7(10) . . . . ?
C75 C76 C77 C78 -0.7(10) . . . . ?
C76 C77 C78 P4 170.5(5) . . . . ?
C76 C77 C78 C73 -0.6(9) . . . . ?
C78 P4 C79 C80 -100.3(5) . . . . ?
C78 P4 C79 C84 82.2(5) . . . . ?
C78 P4 C85 C86 -177.3(5) . . . . ?
C78 P4 C85 C90 2.3(6) . . . . ?
C78 C73 C74 C75 0.1(9) . . . . ?
C79 P4 C78 C73 169.8(5) . . . . ?
C79 P4 C78 C77 -0.9(6) . . . . ?
C79 P4 C85 C86 -69.3(5) . . . . ?
C79 P4 C85 C90 110.3(6) . . . . ?
C79 C80 C81 C82 -1.0(11) . . . . ?
C80 C79 C84 C83 4.1(9) . . . . ?
C80 C81 C82 C83 3.7(11) . . . . ?
C81 C82 C83 C84 -2.5(10) . . . . ?
C82 C83 C84 C79 -1.4(10) . . . . ?
C84 C79 C80 C81 -2.9(10) . . . . ?
C85 P4 C78 C73 -82.2(5) . . . . ?
C85 P4 C78 C77 107.1(5) . . . . ?
C85 P4 C79 C80 149.2(5) . . . . ?
C85 P4 C79 C84 -28.3(6) . . . . ?
C85 C86 C87 C88 0.2(10) . . . . ?
C86 C85 C90 C89 0.3(9) . . . . ?
C86 C87 C88 C89 0.2(10) . . . . ?
C87 C88 C89 C90 -0.4(10) . . . . ?
C88 C89 C90 C85 0.1(10) . . . . ?
C90 C85 C86 C87 -0.5(9) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.040 0.250 0.000 954 259 ' '
2 -0.024 0.750 0.500 954 259 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.594(10)
2 0.406(10)

_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 2143774'
loop_
_audit_author_name
_audit_author_address
'Xiu-Ling Li'
;Jiangsu Normal Univeristy
China
;
_audit_update_record             
;
2022-04-04 deposited with the CCDC.	2022-04-06 downloaded from the CCDC.
;
_audit_creation_date             2022-03-29
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C96 H73 Br Cu2 N5 O2 P4, Cl O4, 2(C H2 Cl2), 2(C H4 O), 2(H2O)'
_chemical_formula_sum            'C100 H89 Br Cl5 Cu2 N5 O10 P4'
_chemical_formula_weight         2028.96
_chemical_absolute_configuration ?
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   13.8873(11)
_cell_length_b                   10.6708(8)
_cell_length_c                   31.655(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.5600(10)
_cell_angle_gamma                90
_cell_volume                     4660.2(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.727
_cell_measurement_theta_min      2.307
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            22894
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.724
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                11457
_reflns_number_total             12211
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.020(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1109
_refine_ls_number_reflns         12211
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0275
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0343P)²+0.1846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0703
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.980(8)
 0.020(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H05A,H05B,H05C} of C05, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  {H78A,H78B,H78C} of C78, {H77A,H77B,H77C} of C77, {H38A,H38B,H38C} of C38,
  {H39A,H39B,H39C} of C39
3.a Riding coordinates:
 C05(H05A,H05B,H05C)
3.b Secondary CH2 refined with riding coordinates:
 C01(H01A,H01B), C02(H02A,H02B)
3.c Me refined with riding coordinates:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C77(H77A,H77B,H77C), C78(H78A,H78B,
 H78C)
3.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16),
 C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C41(H41),
 C42(H42), C43(H43), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C53(H53),
  C54(H54), C55(H55), C56(H56), C57(H57), C59(H59), C60(H60), C61(H61),
 C62(H62), C63(H63), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69), C71(H71),
  C72(H72), C73(H73), C80(H80), C81(H81), C82(H82), C86(H86), C87(H87),
 C88(H88), C89(H89), C90(H90), C92(H92), C93(H93), C94(H94), C95(H95), C96(H96)
3.e Tetrahedral OH refined with riding coordinates:
 O03(H03)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Br1 Br 0.80848(3) 1.51289(4) 0.38239(2) 0.03023(11) Uani 1 1 d . . . . .
Cu1 Cu 0.20375(3) 1.12666(4) 0.12822(2) 0.01954(11) Uani 1 1 d . . . . .
Cu2 Cu 0.60425(3) 1.36525(4) 0.32115(2) 0.01804(11) Uani 1 1 d . . . . .
Cl1 Cl 0.11758(7) 0.86449(9) 0.29246(4) 0.0302(2) Uani 1 1 d . . . . .
Cl2 Cl 0.00527(18) 1.2114(3) 0.37748(7) 0.1138(8) Uani 1 1 d . . . . .
Cl3 Cl -0.03148(19) 1.29313(19) 0.29126(8) 0.1010(7) Uani 1 1 d . . . . .
Cl4 Cl 0.30704(13) 1.72626(17) 0.46117(5) 0.0716(5) Uani 1 1 d . . . . .
Cl5 Cl 0.2958(2) 1.4735(2) 0.49130(7) 0.1101(8) Uani 1 1 d . . . . .
P1 P 0.17331(7) 0.94813(9) 0.09310(3) 0.0190(2) Uani 1 1 d . . . . .
P2 P 0.08138(7) 1.26578(10) 0.12816(3) 0.0209(2) Uani 1 1 d . . . . .
P3 P 0.64318(7) 1.19950(9) 0.36346(3) 0.0173(2) Uani 1 1 d . . . . .
P4 P 0.51119(7) 1.52285(9) 0.34317(3) 0.0197(2) Uani 1 1 d . . . . .
O1 O 0.04478(19) 1.1382(2) 0.04884(8) 0.0205(6) Uani 1 1 d . . . . .
O01B O 0.2102(2) 0.8403(3) 0.27887(14) 0.0542(10) Uani 1 1 d . . . . .
O01E O 0.0667(3) 0.9546(3) 0.26495(11) 0.0488(9) Uani 1 1 d . . . . .
O2 O 0.59390(18) 1.3949(2) 0.42166(8) 0.0191(5) Uani 1 1 d . . . . .
O03O O 0.1305(3) 0.9122(4) 0.33500(12) 0.0625(11) Uani 1 1 d . . . . .
O03 O 0.6886(3) 1.5934(4) 0.13798(11) 0.0496(9) Uani 1 1 d . . . . .
H03 H 0.6783 1.5357 0.1549 0.059 Uiso 1 1 calc R . . . .
O014 O 0.0622(2) 0.7511(3) 0.29129(12) 0.0475(9) Uani 1 1 d . . . . .
N1 N 0.3278(2) 1.2165(3) 0.11362(9) 0.0200(7) Uani 1 1 d . . . . .
N2 N 0.2754(2) 1.1439(3) 0.18887(10) 0.0208(7) Uani 1 1 d . . . . .
N3 N 0.6176(2) 1.4109(3) 0.19193(10) 0.0218(7) Uani 1 1 d . . . . .
N4 N 0.5720(2) 1.3522(3) 0.25667(10) 0.0182(7) Uani 1 1 d . . . . .
N5 N 0.7277(2) 1.4642(3) 0.30044(10) 0.0180(7) Uani 1 1 d . . . . .
C1 C 0.3532(3) 1.2478(4) 0.07579(12) 0.0251(9) Uani 1 1 d . . . . .
H1 H 0.3104 1.2279 0.0511 0.030 Uiso 1 1 calc R . . . .
C01 C 0.0350(5) 1.1890(7) 0.3255(3) 0.091(3) Uani 1 1 d . . . . .
H01A H 0.1052 1.2033 0.3247 0.109 Uiso 1 1 calc R . . . .
H01B H 0.0200 1.1017 0.3163 0.109 Uiso 1 1 calc R . . . .
C2 C 0.4404(3) 1.3087(4) 0.07070(12) 0.0281(9) Uani 1 1 d . . . . .
H2 H 0.4577 1.3258 0.0431 0.034 Uiso 1 1 calc R . . . .
C02 C 0.3488(4) 1.5723(6) 0.45851(17) 0.0607(16) Uani 1 1 d . . . . .
H02A H 0.3355 1.5418 0.4289 0.073 Uiso 1 1 calc R . . . .
H02B H 0.4199 1.5711 0.4664 0.073 Uiso 1 1 calc R . . . .
C3 C 0.4999(3) 1.3429(4) 0.10580(12) 0.0232(9) Uani 1 1 d . . . . .
H3 H 0.5587 1.3857 0.1027 0.028 Uiso 1 1 calc R . . . .
C4 C 0.4757(3) 1.3158(4) 0.14636(11) 0.0188(8) Uani 1 1 d . . . . .
C5 C 0.5314(3) 1.3474(4) 0.18586(12) 0.0188(8) Uani 1 1 d . . . . .
C05 C 0.6769(5) 1.7076(6) 0.1569(3) 0.075(2) Uani 1 1 d . . . . .
H05A H 0.7378 1.7329 0.1804 0.090 Uiso 1 1 d R . . . .
H05B H 0.6179 1.7046 0.1776 0.090 Uiso 1 1 d R . . . .
H05C H 0.6765 1.7796 0.1330 0.090 Uiso 1 1 d R . . . .
C6 C 0.5027(3) 1.3120(3) 0.22496(11) 0.0179(8) Uani 1 1 d . . . . .
C7 C 0.4140(3) 1.2458(4) 0.22784(12) 0.0177(7) Uani 1 1 d . . . . .
C8 C 0.3780(3) 1.2129(4) 0.26616(12) 0.0234(8) Uani 1 1 d . . . . .
H8 H 0.4121 1.2359 0.2928 0.028 Uiso 1 1 calc R . . . .
C9 C 0.2928(3) 1.1471(4) 0.26438(13) 0.0272(10) Uani 1 1 d . . . . .
H9 H 0.2670 1.1247 0.2899 0.033 Uiso 1 1 calc R . . . .
C10 C 0.2441(3) 1.1131(4) 0.22494(12) 0.0257(9) Uani 1 1 d . . . . .
H10 H 0.1860 1.0659 0.2243 0.031 Uiso 1 1 calc R . . . .
C11 C 0.3588(3) 1.2109(3) 0.18973(11) 0.0179(8) Uani 1 1 d . . . . .
C12 C 0.3880(3) 1.2479(3) 0.14878(11) 0.0188(8) Uani 1 1 d . . . . .
C13 C 0.6374(3) 1.4100(4) 0.23504(11) 0.0185(8) Uani 1 1 d . . . . .
C14 C 0.7239(3) 1.4670(4) 0.25770(12) 0.0211(8) Uani 1 1 d . . . . .
C15 C 0.7959(3) 1.5234(4) 0.23729(13) 0.0277(9) Uani 1 1 d . . . . .
H15 H 0.7924 1.5218 0.2072 0.033 Uiso 1 1 calc R . . . .
C16 C 0.8723(3) 1.5815(4) 0.26098(14) 0.0331(10) Uani 1 1 d . . . . .
H16 H 0.9209 1.6225 0.2473 0.040 Uiso 1 1 calc R . . . .
C17 C 0.8779(3) 1.5800(4) 0.30475(13) 0.0264(9) Uani 1 1 d . . . . .
H17 H 0.9300 1.6186 0.3220 0.032 Uiso 1 1 calc R . . . .
C18 C 0.8035(3) 1.5192(4) 0.32236(12) 0.0220(8) Uani 1 1 d . . . . .
C19 C 0.2754(3) 0.8382(4) 0.09743(12) 0.0242(9) Uani 1 1 d . . . . .
C20 C 0.3663(4) 0.8862(5) 0.1084(2) 0.0612(17) Uani 1 1 d . . . . .
H20 H 0.3736 0.9734 0.1140 0.073 Uiso 1 1 calc R . . . .
C21 C 0.4476(4) 0.8105(6) 0.1114(3) 0.083(2) Uani 1 1 d . . . . .
H21 H 0.5102 0.8454 0.1186 0.099 Uiso 1 1 calc R . . . .
C22 C 0.4367(4) 0.6842(5) 0.10380(19) 0.0489(13) Uani 1 1 d . . . . .
H22 H 0.4923 0.6318 0.1050 0.059 Uiso 1 1 calc R . . . .
C23 C 0.3470(4) 0.6339(4) 0.09460(16) 0.0385(11) Uani 1 1 d . . . . .
H23 H 0.3397 0.5461 0.0904 0.046 Uiso 1 1 calc R . . . .
C24 C 0.2664(3) 0.7109(4) 0.09128(14) 0.0328(10) Uani 1 1 d . . . . .
H24 H 0.2038 0.6753 0.0847 0.039 Uiso 1 1 calc R . . . .
C25 C 0.0743(3) 0.8544(4) 0.10954(13) 0.0226(8) Uani 1 1 d . . . . .
C26 C 0.0865(3) 0.8061(4) 0.15069(14) 0.0337(10) Uani 1 1 d . . . . .
H26 H 0.1457 0.8203 0.1682 0.040 Uiso 1 1 calc R . . . .
C27 C 0.0141(4) 0.7379(5) 0.16639(17) 0.0447(13) Uani 1 1 d . . . . .
H27 H 0.0237 0.7047 0.1944 0.054 Uiso 1 1 calc R . . . .
C28 C -0.0719(4) 0.7184(5) 0.1413(2) 0.0519(14) Uani 1 1 d . . . . .
H28 H -0.1216 0.6700 0.1516 0.062 Uiso 1 1 calc R . . . .
C29 C -0.0859(4) 0.7689(5) 0.10120(17) 0.0429(12) Uani 1 1 d . . . . .
H29 H -0.1464 0.7577 0.0844 0.051 Uiso 1 1 calc R . . . .
C30 C -0.0138(3) 0.8355(4) 0.08498(14) 0.0315(10) Uani 1 1 d . . . . .
H30 H -0.0243 0.8686 0.0570 0.038 Uiso 1 1 calc R . . . .
C31 C 0.1454(3) 0.9672(4) 0.03540(12) 0.0229(8) Uani 1 1 d . . . . .
C32 C 0.1858(3) 0.8937(4) 0.00575(14) 0.0337(10) Uani 1 1 d . . . . .
H32 H 0.2237 0.8227 0.0151 0.040 Uiso 1 1 calc R . . . .
C33 C 0.1716(4) 0.9224(5) -0.03707(14) 0.0415(12) Uani 1 1 d . . . . .
H33 H 0.1991 0.8703 -0.0569 0.050 Uiso 1 1 calc R . . . .
C34 C 0.1177(4) 1.0264(5) -0.05141(14) 0.0376(11) Uani 1 1 d . . . . .
H34 H 0.1109 1.0468 -0.0808 0.045 Uiso 1 1 calc R . . . .
C35 C 0.0734(3) 1.1013(4) -0.02323(13) 0.0259(9) Uani 1 1 d . . . . .
C36 C 0.0882(3) 1.0693(4) 0.01953(12) 0.0220(8) Uani 1 1 d . . . . .
C37 C 0.0100(3) 1.2145(4) -0.03604(12) 0.0263(9) Uani 1 1 d . . . . .
C38 C -0.0972(3) 1.1720(5) -0.03932(14) 0.0342(10) Uani 1 1 d . . . . .
H38A H -0.1396 1.2434 -0.0476 0.051 Uiso 1 1 calc R . . . .
H38B H -0.1085 1.1058 -0.0608 0.051 Uiso 1 1 calc R . . . .
H38C H -0.1115 1.1398 -0.0117 0.051 Uiso 1 1 calc R . . . .
C39 C 0.0311(3) 1.2683(5) -0.07935(13) 0.0365(11) Uani 1 1 d . . . . .
H39A H -0.0109 1.3408 -0.0866 0.055 Uiso 1 1 calc R . . . .
H39B H 0.0991 1.2944 -0.0775 0.055 Uiso 1 1 calc R . . . .
H39C H 0.0185 1.2040 -0.1014 0.055 Uiso 1 1 calc R . . . .
C40 C 0.0272(3) 1.3108(4) -0.00013(12) 0.0249(9) Uani 1 1 d . . . . .
C41 C 0.0256(3) 1.4413(4) -0.00557(14) 0.0296(9) Uani 1 1 d . . . . .
H41 H 0.0170 1.4757 -0.0334 0.036 Uiso 1 1 calc R . . . .
C42 C 0.0365(3) 1.5197(4) 0.02895(14) 0.0323(10) Uani 1 1 d . . . . .
H42 H 0.0353 1.6078 0.0245 0.039 Uiso 1 1 calc R . . . .
C43 C 0.0490(3) 1.4738(4) 0.07012(14) 0.0282(9) Uani 1 1 d . . . . .
H43 H 0.0554 1.5299 0.0936 0.034 Uiso 1 1 calc R . . . .
C44 C 0.0523(3) 1.3439(4) 0.07696(12) 0.0219(8) Uani 1 1 d . . . . .
C45 C 0.0418(3) 1.2671(4) 0.04098(12) 0.0198(8) Uani 1 1 d . . . . .
C46 C -0.0362(3) 1.2152(4) 0.14266(12) 0.0271(9) Uani 1 1 d . . . . .
C47 C -0.1179(3) 1.2909(5) 0.13554(14) 0.0370(11) Uani 1 1 d . . . . .
H47 H -0.1150 1.3673 0.1203 0.044 Uiso 1 1 calc R . . . .
C48 C -0.2038(4) 1.2549(6) 0.15061(17) 0.0490(14) Uani 1 1 d . . . . .
H48 H -0.2587 1.3086 0.1470 0.059 Uiso 1 1 calc R . . . .
C49 C -0.2092(4) 1.1405(6) 0.17091(18) 0.0547(15) Uani 1 1 d . . . . .
H49 H -0.2684 1.1147 0.1805 0.066 Uiso 1 1 calc R . . . .
C50 C -0.1281(4) 1.0633(6) 0.17726(16) 0.0496(14) Uani 1 1 d . . . . .
H50 H -0.1318 0.9847 0.1911 0.060 Uiso 1 1 calc R . . . .
C51 C -0.0422(4) 1.1016(4) 0.16329(14) 0.0348(10) Uani 1 1 d . . . . .
H51 H 0.0134 1.0494 0.1679 0.042 Uiso 1 1 calc R . . . .
C52 C 0.1177(3) 1.3901(4) 0.16631(13) 0.0279(9) Uani 1 1 d . . . . .
C53 C 0.1989(3) 1.4603(4) 0.15984(14) 0.0290(9) Uani 1 1 d . . . . .
H53 H 0.2283 1.4504 0.1344 0.035 Uiso 1 1 calc R . . . .
C54 C 0.2371(3) 1.5446(4) 0.19044(16) 0.0380(11) Uani 1 1 d . . . . .
H54 H 0.2921 1.5933 0.1856 0.046 Uiso 1 1 calc R . . . .
C55 C 0.1964(3) 1.5588(5) 0.22777(16) 0.0412(12) Uani 1 1 d . . . . .
H55 H 0.2230 1.6172 0.2486 0.049 Uiso 1 1 calc R . . . .
C56 C 0.1174(4) 1.4881(5) 0.23472(15) 0.0412(12) Uani 1 1 d . . . . .
H56 H 0.0899 1.4967 0.2607 0.049 Uiso 1 1 calc R . . . .
C57 C 0.0768(3) 1.4035(4) 0.20393(14) 0.0340(10) Uani 1 1 d . . . . .
H57 H 0.0215 1.3555 0.2088 0.041 Uiso 1 1 calc R . . . .
C58 C 0.7190(3) 1.0807(4) 0.34265(12) 0.0201(8) Uani 1 1 d . . . . .
C59 C 0.7645(3) 1.1111(4) 0.30680(13) 0.0274(9) Uani 1 1 d . . . . .
H59 H 0.7514 1.1890 0.2928 0.033 Uiso 1 1 calc R . . . .
C60 C 0.8288(3) 1.0271(4) 0.29181(15) 0.0362(11) Uani 1 1 d . . . . .
H60 H 0.8599 1.0482 0.2675 0.043 Uiso 1 1 calc R . . . .
C61 C 0.8481(3) 0.9147(4) 0.31143(15) 0.0329(10) Uani 1 1 d . . . . .
H61 H 0.8930 0.8586 0.3010 0.040 Uiso 1 1 calc R . . . .
C62 C 0.8023(3) 0.8818(4) 0.34659(14) 0.0274(9) Uani 1 1 d . . . . .
H62 H 0.8157 0.8033 0.3602 0.033 Uiso 1 1 calc R . . . .
C63 C 0.7370(3) 0.9640(4) 0.36171(13) 0.0239(9) Uani 1 1 d . . . . .
H63 H 0.7043 0.9407 0.3853 0.029 Uiso 1 1 calc R . . . .
C64 C 0.5380(3) 1.1092(4) 0.37683(13) 0.0223(8) Uani 1 1 d . . . . .
C65 C 0.5024(3) 1.1151(4) 0.41617(14) 0.0307(10) Uani 1 1 d . . . . .
H65 H 0.5371 1.1602 0.4389 0.037 Uiso 1 1 calc R . . . .
C66 C 0.4167(4) 1.0552(5) 0.42209(16) 0.0422(12) Uani 1 1 d . . . . .
H66 H 0.3926 1.0601 0.4489 0.051 Uiso 1 1 calc R . . . .
C67 C 0.3658(4) 0.9885(4) 0.38948(19) 0.0448(13) Uani 1 1 d . . . . .
H67 H 0.3066 0.9484 0.3938 0.054 Uiso 1 1 calc R . . . .
C68 C 0.4007(3) 0.9804(4) 0.35082(16) 0.0362(11) Uani 1 1 d . . . . .
H68 H 0.3661 0.9338 0.3284 0.043 Uiso 1 1 calc R . . . .
C69 C 0.4870(3) 1.0403(4) 0.34420(14) 0.0296(9) Uani 1 1 d . . . . .
H69 H 0.5110 1.0341 0.3174 0.036 Uiso 1 1 calc R . . . .
C70 C 0.7111(3) 1.2370(4) 0.41536(12) 0.0214(8) Uani 1 1 d . . . . .
C71 C 0.8003(3) 1.1834(4) 0.43038(14) 0.0303(10) Uani 1 1 d . . . . .
H71 H 0.8255 1.1161 0.4153 0.036 Uiso 1 1 calc R . . . .
C72 C 0.8518(3) 1.2286(4) 0.46728(14) 0.0375(11) Uani 1 1 d . . . . .
H72 H 0.9131 1.1931 0.4769 0.045 Uiso 1 1 calc R . . . .
C73 C 0.8160(3) 1.3242(4) 0.49043(13) 0.0329(10) Uani 1 1 d . . . . .
H73 H 0.8522 1.3528 0.5159 0.039 Uiso 1 1 calc R . . . .
C74 C 0.7267(3) 1.3788(4) 0.47656(12) 0.0229(9) Uani 1 1 d . . . . .
C75 C 0.6787(3) 1.3352(4) 0.43900(11) 0.0196(8) Uani 1 1 d . . . . .
C76 C 0.6773(3) 1.4803(4) 0.50084(12) 0.0267(9) Uani 1 1 d . . . . .
C77 C 0.5965(4) 1.4158(4) 0.52241(13) 0.0346(10) Uani 1 1 d . . . . .
H77A H 0.5513 1.3743 0.5008 0.052 Uiso 1 1 calc R . . . .
H77B H 0.6252 1.3535 0.5428 0.052 Uiso 1 1 calc R . . . .
H77C H 0.5616 1.4787 0.5373 0.052 Uiso 1 1 calc R . . . .
C78 C 0.7474(4) 1.5447(4) 0.53436(14) 0.0375(11) Uani 1 1 d . . . . .
H78A H 0.7749 1.4826 0.5552 0.056 Uiso 1 1 calc R . . . .
H78B H 0.7997 1.5840 0.5207 0.056 Uiso 1 1 calc R . . . .
H78C H 0.7129 1.6089 0.5488 0.056 Uiso 1 1 calc R . . . .
C79 C 0.6318(3) 1.5717(4) 0.46741(12) 0.0241(9) Uani 1 1 d . . . . .
C80 C 0.6248(3) 1.7010(4) 0.47312(12) 0.0295(10) Uani 1 1 d . . . . .
H80 H 0.6513 1.7377 0.4992 0.035 Uiso 1 1 calc R . . . .
C81 C 0.5795(4) 1.7763(4) 0.44107(14) 0.0368(11) Uani 1 1 d . . . . .
H81 H 0.5724 1.8635 0.4460 0.044 Uiso 1 1 calc R . . . .
C82 C 0.5449(3) 1.7262(4) 0.40222(13) 0.0309(10) Uani 1 1 d . . . . .
H82 H 0.5166 1.7799 0.3803 0.037 Uiso 1 1 calc R . . . .
C83 C 0.5508(3) 1.5974(4) 0.39456(11) 0.0216(8) Uani 1 1 d . . . . .
C84 C 0.5925(3) 1.5232(4) 0.42818(12) 0.0209(8) Uani 1 1 d . . . . .
C85 C 0.3829(3) 1.4959(4) 0.34942(12) 0.0226(8) Uani 1 1 d . . . . .
C86 C 0.3566(3) 1.3761(4) 0.36160(13) 0.0270(9) Uani 1 1 d . . . . .
H86 H 0.4032 1.3106 0.3642 0.032 Uiso 1 1 calc R . . . .
C87 C 0.2627(3) 1.3528(4) 0.36992(15) 0.0372(11) Uani 1 1 d . . . . .
H87 H 0.2456 1.2714 0.3786 0.045 Uiso 1 1 calc R . . . .
C88 C 0.1937(3) 1.4458(5) 0.36583(15) 0.0402(12) Uani 1 1 d . . . . .
H88 H 0.1292 1.4289 0.3714 0.048 Uiso 1 1 calc R . . . .
C89 C 0.2198(3) 1.5653(5) 0.35339(15) 0.0376(11) Uani 1 1 d . . . . .
H89 H 0.1725 1.6301 0.3504 0.045 Uiso 1 1 calc R . . . .
C90 C 0.3132(3) 1.5905(4) 0.34542(13) 0.0318(10) Uani 1 1 d . . . . .
H90 H 0.3303 1.6725 0.3372 0.038 Uiso 1 1 calc R . . . .
C91 C 0.5114(3) 1.6507(4) 0.30418(12) 0.0235(9) Uani 1 1 d . . . . .
C92 C 0.4392(4) 1.6608(5) 0.27031(15) 0.0425(12) Uani 1 1 d . . . . .
H92 H 0.3861 1.6041 0.2683 0.051 Uiso 1 1 calc R . . . .
C93 C 0.4429(4) 1.7508(6) 0.23966(18) 0.0556(15) Uani 1 1 d . . . . .
H93 H 0.3916 1.7582 0.2172 0.067 Uiso 1 1 calc R . . . .
C94 C 0.5219(4) 1.8312(5) 0.24160(15) 0.0429(12) Uani 1 1 d . . . . .
H94 H 0.5247 1.8943 0.2206 0.051 Uiso 1 1 calc R . . . .
C95 C 0.5961(3) 1.8192(4) 0.27402(13) 0.0316(10) Uani 1 1 d . . . . .
H95 H 0.6511 1.8726 0.2751 0.038 Uiso 1 1 calc R . . . .
C96 C 0.5907(3) 1.7295(4) 0.30501(13) 0.0260(9) Uani 1 1 d . . . . .
H96 H 0.6423 1.7217 0.3273 0.031 Uiso 1 1 calc R . . . .


_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
Br1 C18 1.895(4) . ?
Cu1 P1 2.2220(11) . ?
Cu1 P2 2.2562(11) . ?
Cu1 N1 2.069(3) . ?
Cu1 N2 2.067(3) . ?
Cu2 P3 2.2469(10) . ?
Cu2 P4 2.2781(11) . ?
Cu2 N4 2.044(3) . ?
Cu2 N5 2.178(3) . ?
Cl1 O01B 1.426(3) . ?
Cl1 O01E 1.429(3) . ?
Cl1 O03O 1.432(4) . ?
Cl1 O014 1.432(3) . ?
Cl2 C01 1.758(9) . ?
Cl3 C01 1.741(9) . ?
Cl4 C02 1.748(7) . ?
Cl5 C02 1.705(6) . ?
P1 C19 1.834(4) . ?
P1 C25 1.823(4) . ?
P1 C31 1.834(4) . ?
P2 C44 1.826(4) . ?
P2 C46 1.827(4) . ?
P2 C52 1.826(4) . ?
P3 C58 1.819(4) . ?
P3 C64 1.839(4) . ?
P3 C70 1.843(4) . ?
P4 C83 1.838(4) . ?
P4 C85 1.837(4) . ?
P4 C91 1.840(4) . ?
O1 C36 1.376(4) . ?
O1 C45 1.397(5) . ?
O2 C75 1.396(5) . ?
O2 C84 1.385(5) . ?
O03 H03 0.8400 . ?
O03 C05 1.375(8) . ?
N1 C1 1.329(5) . ?
N1 C12 1.356(5) . ?
N2 C10 1.309(5) . ?
N2 C11 1.358(5) . ?
N3 C5 1.369(5) . ?
N3 C13 1.361(5) . ?
N4 C6 1.377(5) . ?
N4 C13 1.348(5) . ?
N5 C14 1.348(5) . ?
N5 C18 1.329(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.400(6) . ?
C01 H01A 0.9900 . ?
C01 H01B 0.9900 . ?
C2 H2 0.9500 . ?
C2 C3 1.357(6) . ?
C02 H02A 0.9900 . ?
C02 H02B 0.9900 . ?
C3 H3 0.9500 . ?
C3 C4 1.394(5) . ?
C4 C5 1.434(5) . ?
C4 C12 1.427(5) . ?
C5 C6 1.395(5) . ?
C05 H05A 1.0929 . ?
C05 H05B 1.1055 . ?
C05 H05C 1.0796 . ?
C6 C7 1.433(5) . ?
C7 C8 1.408(5) . ?
C7 C11 1.403(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.371(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.398(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.457(5) . ?
C13 C14 1.460(5) . ?
C14 C15 1.387(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(5) . ?
C19 C20 1.369(7) . ?
C19 C24 1.376(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.374(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.357(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(6) . ?
C25 C30 1.388(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.374(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.371(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.374(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(6) . ?
C31 C36 1.407(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(6) . ?
C35 C36 1.388(6) . ?
C35 C37 1.522(6) . ?
C37 C38 1.548(6) . ?
C37 C39 1.545(5) . ?
C37 C40 1.531(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.403(6) . ?
C40 C45 1.376(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.371(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.403(6) . ?
C44 C45 1.397(5) . ?
C46 C47 1.390(6) . ?
C46 C51 1.384(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.388(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.386(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.391(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.381(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.388(6) . ?
C52 C57 1.384(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.383(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.375(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.370(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.400(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.398(5) . ?
C58 C63 1.393(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.387(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.364(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.389(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.386(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.393(6) . ?
C64 C69 1.394(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.382(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.381(8) . ?
C67 H67 0.9500 . ?
C67 C68 1.370(8) . ?
C68 H68 0.9500 . ?
C68 C69 1.394(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.397(6) . ?
C70 C75 1.391(5) . ?
C71 H71 0.9500 . ?
C71 C72 1.385(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.381(6) . ?
C73 H73 0.9500 . ?
C73 C74 1.395(6) . ?
C74 C75 1.376(5) . ?
C74 C76 1.535(6) . ?
C76 C77 1.541(6) . ?
C76 C78 1.520(6) . ?
C76 C79 1.522(6) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.396(6) . ?
C79 C84 1.397(5) . ?
C80 H80 0.9500 . ?
C80 C81 1.388(6) . ?
C81 H81 0.9500 . ?
C81 C82 1.376(6) . ?
C82 H82 0.9500 . ?
C82 C83 1.400(6) . ?
C83 C84 1.398(5) . ?
C85 C86 1.396(6) . ?
C85 C90 1.395(6) . ?
C86 H86 0.9500 . ?
C86 C87 1.381(6) . ?
C87 H87 0.9500 . ?
C87 C88 1.376(7) . ?
C88 H88 0.9500 . ?
C88 C89 1.395(7) . ?
C89 H89 0.9500 . ?
C89 C90 1.377(6) . ?
C90 H90 0.9500 . ?
C91 C92 1.386(6) . ?
C91 C96 1.383(6) . ?
C92 H92 0.9500 . ?
C92 C93 1.371(7) . ?
C93 H93 0.9500 . ?
C93 C94 1.389(7) . ?
C94 H94 0.9500 . ?
C94 C95 1.375(7) . ?
C95 H95 0.9500 . ?
C95 C96 1.379(6) . ?
C96 H96 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
P1 Cu1 P2 117.61(4) . . ?
N1 Cu1 P1 113.64(9) . . ?
N1 Cu1 P2 109.95(9) . . ?
N2 Cu1 P1 125.80(10) . . ?
N2 Cu1 P2 103.00(9) . . ?
N2 Cu1 N1 80.87(12) . . ?
P3 Cu2 P4 120.33(4) . . ?
N4 Cu2 P3 123.50(9) . . ?
N4 Cu2 P4 106.77(10) . . ?
N4 Cu2 N5 79.79(12) . . ?
N5 Cu2 P3 114.65(9) . . ?
N5 Cu2 P4 103.17(9) . . ?
O01B Cl1 O01E 109.8(2) . . ?
O01B Cl1 O03O 109.1(3) . . ?
O01B Cl1 O014 109.9(2) . . ?
O01E Cl1 O03O 109.5(2) . . ?
O01E Cl1 O014 109.0(2) . . ?
O014 Cl1 O03O 109.5(3) . . ?
C19 P1 Cu1 114.20(14) . . ?
C25 P1 Cu1 115.72(13) . . ?
C25 P1 C19 103.27(18) . . ?
C25 P1 C31 105.34(18) . . ?
C31 P1 Cu1 114.19(13) . . ?
C31 P1 C19 102.64(18) . . ?
C44 P2 Cu1 113.04(13) . . ?
C44 P2 C46 104.14(18) . . ?
C46 P2 Cu1 119.99(15) . . ?
C52 P2 Cu1 109.05(14) . . ?
C52 P2 C44 105.76(19) . . ?
C52 P2 C46 103.64(19) . . ?
C58 P3 Cu2 116.27(13) . . ?
C58 P3 C64 103.08(17) . . ?
C58 P3 C70 102.45(18) . . ?
C64 P3 Cu2 113.96(13) . . ?
C64 P3 C70 104.35(18) . . ?
C70 P3 Cu2 115.10(13) . . ?
C83 P4 Cu2 117.89(13) . . ?
C83 P4 C91 104.46(18) . . ?
C85 P4 Cu2 120.55(13) . . ?
C85 P4 C83 99.66(18) . . ?
C85 P4 C91 105.32(18) . . ?
C91 P4 Cu2 107.32(13) . . ?
C36 O1 C45 114.3(3) . . ?
C84 O2 C75 114.7(3) . . ?
C05 O03 H03 109.5 . . ?
C1 N1 Cu1 129.2(3) . . ?
C1 N1 C12 118.3(3) . . ?
C12 N1 Cu1 112.5(2) . . ?
C10 N2 Cu1 127.9(3) . . ?
C10 N2 C11 118.8(3) . . ?
C11 N2 Cu1 112.6(2) . . ?
C13 N3 C5 102.2(3) . . ?
C6 N4 Cu2 143.6(2) . . ?
C13 N4 Cu2 113.1(2) . . ?
C13 N4 C6 103.1(3) . . ?
C14 N5 Cu2 111.8(2) . . ?
C18 N5 Cu2 131.4(2) . . ?
C18 N5 C14 116.9(3) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.9(4) . . ?
C2 C1 H1 118.6 . . ?
Cl2 C01 H01A 109.8 . . ?
Cl2 C01 H01B 109.8 . . ?
Cl3 C01 Cl2 109.3(4) . . ?
Cl3 C01 H01A 109.8 . . ?
Cl3 C01 H01B 109.8 . . ?
H01A C01 H01B 108.3 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 H2 120.5 . . ?
Cl4 C02 H02A 109.1 . . ?
Cl4 C02 H02B 109.1 . . ?
Cl5 C02 Cl4 112.5(3) . . ?
Cl5 C02 H02A 109.1 . . ?
Cl5 C02 H02B 109.1 . . ?
H02A C02 H02B 107.8 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 126.3(4) . . ?
C3 C4 C12 116.9(3) . . ?
C12 C4 C5 116.9(3) . . ?
N3 C5 C4 127.9(3) . . ?
N3 C5 C6 110.1(3) . . ?
C6 C5 C4 122.0(3) . . ?
O03 C05 H05A 113.2 . . ?
O03 C05 H05B 111.4 . . ?
O03 C05 H05C 108.4 . . ?
H05A C05 H05B 100.0 . . ?
H05A C05 H05C 104.1 . . ?
H05B C05 H05C 119.4 . . ?
N4 C6 C5 108.4(3) . . ?
N4 C6 C7 129.9(3) . . ?
C5 C6 C7 121.7(3) . . ?
C8 C7 C6 124.8(4) . . ?
C11 C7 C6 117.7(3) . . ?
C11 C7 C8 117.5(3) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.8(4) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(4) . . ?
C10 C9 H9 120.1 . . ?
N2 C10 C9 122.6(4) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
N2 C11 C7 122.5(3) . . ?
N2 C11 C12 116.6(3) . . ?
C7 C11 C12 120.8(3) . . ?
N1 C12 C4 122.1(3) . . ?
N1 C12 C11 117.1(3) . . ?
C4 C12 C11 120.8(3) . . ?
N3 C13 C14 123.4(3) . . ?
N4 C13 N3 116.2(3) . . ?
N4 C13 C14 120.4(3) . . ?
N5 C14 C13 114.8(3) . . ?
N5 C14 C15 121.9(4) . . ?
C15 C14 C13 123.2(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(4) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 121.6 . . ?
C16 C17 C18 116.7(4) . . ?
C18 C17 H17 121.6 . . ?
N5 C18 Br1 116.3(3) . . ?
N5 C18 C17 125.3(3) . . ?
C17 C18 Br1 118.4(3) . . ?
C20 C19 P1 117.5(3) . . ?
C20 C19 C24 118.2(4) . . ?
C24 C19 P1 124.3(3) . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.3(5) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.3(5) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(5) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(4) . . ?
C24 C23 H23 120.1 . . ?
C19 C24 C23 121.0(4) . . ?
C19 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C26 C25 P1 117.1(3) . . ?
C30 C25 P1 124.4(3) . . ?
C30 C25 C26 118.4(4) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.1(4) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.5(5) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(5) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.1(5) . . ?
C30 C29 H29 119.4 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.0(4) . . ?
C29 C30 H30 120.0 . . ?
C32 C31 P1 123.7(3) . . ?
C32 C31 C36 116.8(4) . . ?
C36 C31 P1 119.2(3) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.0(4) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.7(4) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.8(4) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 C37 124.7(4) . . ?
C36 C35 C34 117.2(4) . . ?
C36 C35 C37 118.1(4) . . ?
O1 C36 C31 116.5(3) . . ?
O1 C36 C35 119.9(4) . . ?
C35 C36 C31 123.6(4) . . ?
C35 C37 C38 108.0(4) . . ?
C35 C37 C39 111.6(3) . . ?
C35 C37 C40 107.3(3) . . ?
C39 C37 C38 109.1(3) . . ?
C40 C37 C38 108.3(3) . . ?
C40 C37 C39 112.3(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C37 125.2(4) . . ?
C45 C40 C37 117.9(4) . . ?
C45 C40 C41 116.8(4) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.6(4) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 119.2 . . ?
C41 C42 C43 121.7(4) . . ?
C43 C42 H42 119.2 . . ?
C42 C43 H43 120.2 . . ?
C42 C43 C44 119.5(4) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 P2 126.0(3) . . ?
C45 C44 P2 116.6(3) . . ?
C45 C44 C43 117.1(4) . . ?
O1 C45 C44 115.7(3) . . ?
C40 C45 O1 120.0(3) . . ?
C40 C45 C44 124.2(4) . . ?
C47 C46 P2 121.6(4) . . ?
C51 C46 P2 118.8(3) . . ?
C51 C46 C47 119.6(4) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.1(5) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.1 . . ?
C49 C48 C47 119.8(5) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 119.9 . . ?
C48 C49 C50 120.2(5) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 120.2 . . ?
C51 C50 C49 119.5(5) . . ?
C51 C50 H50 120.2 . . ?
C46 C51 H51 119.6 . . ?
C50 C51 C46 120.7(5) . . ?
C50 C51 H51 119.6 . . ?
C53 C52 P2 117.5(3) . . ?
C57 C52 P2 122.3(4) . . ?
C57 C52 C53 119.5(4) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.1(4) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 119.6 . . ?
C55 C54 C53 120.7(5) . . ?
C55 C54 H54 119.6 . . ?
C54 C55 H55 120.2 . . ?
C56 C55 C54 119.5(4) . . ?
C56 C55 H55 120.2 . . ?
C55 C56 H56 119.7 . . ?
C55 C56 C57 120.7(5) . . ?
C57 C56 H56 119.7 . . ?
C52 C57 C56 119.5(5) . . ?
C52 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C59 C58 P3 117.8(3) . . ?
C63 C58 P3 123.3(3) . . ?
C63 C58 C59 118.9(4) . . ?
C58 C59 H59 120.1 . . ?
C60 C59 C58 119.8(4) . . ?
C60 C59 H59 120.1 . . ?
C59 C60 H60 119.6 . . ?
C61 C60 C59 120.9(4) . . ?
C61 C60 H60 119.6 . . ?
C60 C61 H61 119.9 . . ?
C60 C61 C62 120.2(4) . . ?
C62 C61 H61 119.9 . . ?
C61 C62 H62 120.2 . . ?
C63 C62 C61 119.6(4) . . ?
C63 C62 H62 120.2 . . ?
C58 C63 H63 119.7 . . ?
C62 C63 C58 120.6(4) . . ?
C62 C63 H63 119.7 . . ?
C65 C64 P3 123.7(3) . . ?
C65 C64 C69 119.0(4) . . ?
C69 C64 P3 117.1(3) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 119.9(4) . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 119.6 . . ?
C67 C66 C65 120.8(4) . . ?
C67 C66 H66 119.6 . . ?
C66 C67 H67 120.1 . . ?
C68 C67 C66 119.8(4) . . ?
C68 C67 H67 120.1 . . ?
C67 C68 H68 119.9 . . ?
C67 C68 C69 120.2(5) . . ?
C69 C68 H68 119.9 . . ?
C64 C69 C68 120.2(4) . . ?
C64 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C71 C70 P3 123.9(3) . . ?
C75 C70 P3 118.6(3) . . ?
C75 C70 C71 117.0(3) . . ?
C70 C71 H71 120.1 . . ?
C72 C71 C70 119.8(4) . . ?
C72 C71 H71 120.1 . . ?
C71 C72 H72 119.3 . . ?
C73 C72 C71 121.5(4) . . ?
C73 C72 H72 119.3 . . ?
C72 C73 H73 119.9 . . ?
C72 C73 C74 120.1(4) . . ?
C74 C73 H73 119.9 . . ?
C73 C74 C76 124.7(4) . . ?
C75 C74 C73 117.1(4) . . ?
C75 C74 C76 118.1(4) . . ?
C70 C75 O2 116.2(3) . . ?
C74 C75 O2 119.3(3) . . ?
C74 C75 C70 124.4(4) . . ?
C74 C76 C77 107.2(3) . . ?
C78 C76 C74 112.4(4) . . ?
C78 C76 C77 109.5(4) . . ?
C78 C76 C79 112.2(4) . . ?
C79 C76 C74 106.1(3) . . ?
C79 C76 C77 109.2(4) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 C76 124.9(3) . . ?
C80 C79 C84 117.1(4) . . ?
C84 C79 C76 118.0(4) . . ?
C79 C80 H80 119.7 . . ?
C81 C80 C79 120.7(4) . . ?
C81 C80 H80 119.7 . . ?
C80 C81 H81 119.6 . . ?
C82 C81 C80 120.7(4) . . ?
C82 C81 H81 119.6 . . ?
C81 C82 H82 119.5 . . ?
C81 C82 C83 121.0(4) . . ?
C83 C82 H82 119.5 . . ?
C82 C83 P4 124.1(3) . . ?
C84 C83 P4 119.0(3) . . ?
C84 C83 C82 116.9(3) . . ?
O2 C84 C79 119.2(3) . . ?
O2 C84 C83 117.2(3) . . ?
C79 C84 C83 123.5(4) . . ?
C86 C85 P4 117.5(3) . . ?
C90 C85 P4 123.2(3) . . ?
C90 C85 C86 119.1(4) . . ?
C85 C86 H86 120.0 . . ?
C87 C86 C85 120.0(4) . . ?
C87 C86 H86 120.0 . . ?
C86 C87 H87 119.5 . . ?
C88 C87 C86 121.0(4) . . ?
C88 C87 H87 119.5 . . ?
C87 C88 H88 120.5 . . ?
C87 C88 C89 119.0(4) . . ?
C89 C88 H88 120.5 . . ?
C88 C89 H89 119.6 . . ?
C90 C89 C88 120.7(4) . . ?
C90 C89 H89 119.6 . . ?
C85 C90 H90 120.0 . . ?
C89 C90 C85 120.1(4) . . ?
C89 C90 H90 120.0 . . ?
C92 C91 P4 121.3(3) . . ?
C96 C91 P4 120.0(3) . . ?
C96 C91 C92 118.1(4) . . ?
C91 C92 H92 119.3 . . ?
C93 C92 C91 121.3(5) . . ?
C93 C92 H92 119.3 . . ?
C92 C93 H93 120.2 . . ?
C92 C93 C94 119.7(5) . . ?
C94 C93 H93 120.2 . . ?
C93 C94 H94 120.1 . . ?
C95 C94 C93 119.8(4) . . ?
C95 C94 H94 120.1 . . ?
C94 C95 H95 120.0 . . ?
C94 C95 C96 119.9(4) . . ?
C96 C95 H95 120.0 . . ?
C91 C96 H96 119.4 . . ?
C95 C96 C91 121.1(4) . . ?
C95 C96 H96 119.4 . . ?

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
Cu1 P1 C19 C20 -21.2(5) . . . . ?
Cu1 P1 C19 C24 157.3(3) . . . . ?
Cu1 P1 C25 C26 -64.6(3) . . . . ?
Cu1 P1 C25 C30 110.9(3) . . . . ?
Cu1 P1 C31 C32 133.9(3) . . . . ?
Cu1 P1 C31 C36 -39.1(4) . . . . ?
Cu1 P2 C44 C43 -125.4(3) . . . . ?
Cu1 P2 C44 C45 47.9(3) . . . . ?
Cu1 P2 C46 C47 -167.9(3) . . . . ?
Cu1 P2 C46 C51 15.6(4) . . . . ?
Cu1 P2 C52 C53 59.9(3) . . . . ?
Cu1 P2 C52 C57 -110.2(4) . . . . ?
Cu1 N1 C1 C2 -179.9(3) . . . . ?
Cu1 N1 C12 C4 -177.0(3) . . . . ?
Cu1 N1 C12 C11 2.1(4) . . . . ?
Cu1 N2 C10 C9 -169.7(3) . . . . ?
Cu1 N2 C11 C7 173.1(3) . . . . ?
Cu1 N2 C11 C12 -5.6(4) . . . . ?
Cu2 P3 C58 C59 13.2(4) . . . . ?
Cu2 P3 C58 C63 -169.6(3) . . . . ?
Cu2 P3 C64 C65 -104.2(3) . . . . ?
Cu2 P3 C64 C69 70.0(3) . . . . ?
Cu2 P3 C70 C71 -125.1(3) . . . . ?
Cu2 P3 C70 C75 46.6(3) . . . . ?
Cu2 P4 C83 C82 140.1(3) . . . . ?
Cu2 P4 C83 C84 -37.6(4) . . . . ?
Cu2 P4 C85 C86 31.7(4) . . . . ?
Cu2 P4 C85 C90 -152.7(3) . . . . ?
Cu2 P4 C91 C92 93.6(4) . . . . ?
Cu2 P4 C91 C96 -77.9(3) . . . . ?
Cu2 N4 C6 C5 174.7(3) . . . . ?
Cu2 N4 C6 C7 -4.9(7) . . . . ?
Cu2 N4 C13 N3 -176.5(3) . . . . ?
Cu2 N4 C13 C14 3.6(4) . . . . ?
Cu2 N5 C14 C13 2.9(4) . . . . ?
Cu2 N5 C14 C15 -178.9(3) . . . . ?
Cu2 N5 C18 Br1 0.1(5) . . . . ?
Cu2 N5 C18 C17 -179.9(3) . . . . ?
P1 C19 C20 C21 -178.5(6) . . . . ?
P1 C19 C24 C23 179.2(4) . . . . ?
P1 C25 C26 C27 177.6(4) . . . . ?
P1 C25 C30 C29 -176.4(3) . . . . ?
P1 C31 C32 C33 -171.8(4) . . . . ?
P1 C31 C36 O1 -9.4(5) . . . . ?
P1 C31 C36 C35 171.3(3) . . . . ?
P2 C44 C45 O1 6.5(4) . . . . ?
P2 C44 C45 C40 -174.9(3) . . . . ?
P2 C46 C47 C48 -173.8(4) . . . . ?
P2 C46 C51 C50 175.9(4) . . . . ?
P2 C52 C53 C54 -171.7(3) . . . . ?
P2 C52 C57 C56 170.4(3) . . . . ?
P3 C58 C59 C60 175.0(3) . . . . ?
P3 C58 C63 C62 -174.2(3) . . . . ?
P3 C64 C65 C66 172.7(3) . . . . ?
P3 C64 C69 C68 -173.2(3) . . . . ?
P3 C70 C71 C72 171.9(4) . . . . ?
P3 C70 C75 O2 2.3(5) . . . . ?
P3 C70 C75 C74 -174.9(3) . . . . ?
P4 C83 C84 O2 -5.5(5) . . . . ?
P4 C83 C84 C79 174.9(3) . . . . ?
P4 C85 C86 C87 175.1(3) . . . . ?
P4 C85 C90 C89 -175.5(3) . . . . ?
P4 C91 C92 C93 -175.5(5) . . . . ?
P4 C91 C96 C95 174.5(3) . . . . ?
N1 C1 C2 C3 -3.2(7) . . . . ?
N2 C11 C12 N1 2.4(5) . . . . ?
N2 C11 C12 C4 -178.5(3) . . . . ?
N3 C5 C6 N4 -0.7(4) . . . . ?
N3 C5 C6 C7 178.9(3) . . . . ?
N3 C13 C14 N5 175.6(3) . . . . ?
N3 C13 C14 C15 -2.6(6) . . . . ?
N4 C6 C7 C8 3.0(7) . . . . ?
N4 C6 C7 C11 -176.9(4) . . . . ?
N4 C13 C14 N5 -4.5(5) . . . . ?
N4 C13 C14 C15 177.3(4) . . . . ?
N5 C14 C15 C16 -1.9(6) . . . . ?
C1 N1 C12 C4 1.7(5) . . . . ?
C1 N1 C12 C11 -179.2(3) . . . . ?
C1 C2 C3 C4 1.2(6) . . . . ?
C2 C3 C4 C5 -179.5(4) . . . . ?
C2 C3 C4 C12 1.9(6) . . . . ?
C3 C4 C5 N3 1.0(7) . . . . ?
C3 C4 C5 C6 -177.6(4) . . . . ?
C3 C4 C12 N1 -3.5(5) . . . . ?
C3 C4 C12 C11 177.5(3) . . . . ?
C4 C5 C6 N4 178.1(3) . . . . ?
C4 C5 C6 C7 -2.3(6) . . . . ?
C5 N3 C13 N4 -0.1(4) . . . . ?
C5 N3 C13 C14 179.8(4) . . . . ?
C5 C4 C12 N1 177.8(3) . . . . ?
C5 C4 C12 C11 -1.3(5) . . . . ?
C5 C6 C7 C8 -176.5(4) . . . . ?
C5 C6 C7 C11 3.6(6) . . . . ?
C6 N4 C13 N3 -0.2(4) . . . . ?
C6 N4 C13 C14 179.8(3) . . . . ?
C6 C7 C8 C9 -178.7(4) . . . . ?
C6 C7 C11 N2 177.5(3) . . . . ?
C6 C7 C11 C12 -3.8(5) . . . . ?
C7 C8 C9 C10 0.6(6) . . . . ?
C7 C11 C12 N1 -176.3(3) . . . . ?
C7 C11 C12 C4 2.8(5) . . . . ?
C8 C7 C11 N2 -2.3(6) . . . . ?
C8 C7 C11 C12 176.3(3) . . . . ?
C8 C9 C10 N2 -1.5(7) . . . . ?
C10 N2 C11 C7 1.6(6) . . . . ?
C10 N2 C11 C12 -177.1(3) . . . . ?
C11 N2 C10 C9 0.4(6) . . . . ?
C11 C7 C8 C9 1.2(6) . . . . ?
C12 N1 C1 C2 1.7(6) . . . . ?
C12 C4 C5 N3 179.6(4) . . . . ?
C12 C4 C5 C6 1.0(5) . . . . ?
C13 N3 C5 C4 -178.2(4) . . . . ?
C13 N3 C5 C6 0.5(4) . . . . ?
C13 N4 C6 C5 0.5(4) . . . . ?
C13 N4 C6 C7 -179.0(4) . . . . ?
C13 C14 C15 C16 176.2(4) . . . . ?
C14 N5 C18 Br1 -179.4(3) . . . . ?
C14 N5 C18 C17 0.7(6) . . . . ?
C14 C15 C16 C17 1.9(7) . . . . ?
C15 C16 C17 C18 -0.6(7) . . . . ?
C16 C17 C18 Br1 179.3(3) . . . . ?
C16 C17 C18 N5 -0.8(6) . . . . ?
C18 N5 C14 C13 -177.6(3) . . . . ?
C18 N5 C14 C15 0.6(5) . . . . ?
C19 P1 C25 C26 60.9(3) . . . . ?
C19 P1 C25 C30 -123.6(4) . . . . ?
C19 P1 C31 C32 9.7(4) . . . . ?
C19 P1 C31 C36 -163.3(3) . . . . ?
C19 C20 C21 C22 -0.9(12) . . . . ?
C20 C19 C24 C23 -2.2(7) . . . . ?
C20 C21 C22 C23 -1.8(11) . . . . ?
C21 C22 C23 C24 2.4(9) . . . . ?
C22 C23 C24 C19 -0.4(7) . . . . ?
C24 C19 C20 C21 2.9(10) . . . . ?
C25 P1 C19 C20 -147.7(4) . . . . ?
C25 P1 C19 C24 30.8(4) . . . . ?
C25 P1 C31 C32 -98.1(4) . . . . ?
C25 P1 C31 C36 88.9(3) . . . . ?
C25 C26 C27 C28 -0.7(7) . . . . ?
C26 C25 C30 C29 -0.9(6) . . . . ?
C26 C27 C28 C29 -1.4(8) . . . . ?
C27 C28 C29 C30 2.3(8) . . . . ?
C28 C29 C30 C25 -1.1(7) . . . . ?
C30 C25 C26 C27 1.8(6) . . . . ?
C31 P1 C19 C20 102.9(5) . . . . ?
C31 P1 C19 C24 -78.5(4) . . . . ?
C31 P1 C25 C26 168.2(3) . . . . ?
C31 P1 C25 C30 -16.3(4) . . . . ?
C31 C32 C33 C34 0.9(8) . . . . ?
C32 C31 C36 O1 177.1(4) . . . . ?
C32 C31 C36 C35 -2.1(6) . . . . ?
C32 C33 C34 C35 -2.6(8) . . . . ?
C33 C34 C35 C36 1.9(7) . . . . ?
C33 C34 C35 C37 -177.7(5) . . . . ?
C34 C35 C36 O1 -178.7(4) . . . . ?
C34 C35 C36 C31 0.5(6) . . . . ?
C34 C35 C37 C38 97.7(5) . . . . ?
C34 C35 C37 C39 -22.3(6) . . . . ?
C34 C35 C37 C40 -145.7(4) . . . . ?
C35 C37 C40 C41 146.3(4) . . . . ?
C35 C37 C40 C45 -36.4(5) . . . . ?
C36 O1 C45 C40 36.4(5) . . . . ?
C36 O1 C45 C44 -144.9(3) . . . . ?
C36 C31 C32 C33 1.4(7) . . . . ?
C36 C35 C37 C38 -81.9(4) . . . . ?
C36 C35 C37 C39 158.1(4) . . . . ?
C36 C35 C37 C40 34.7(5) . . . . ?
C37 C35 C36 O1 0.9(6) . . . . ?
C37 C35 C36 C31 -179.8(4) . . . . ?
C37 C40 C41 C42 176.2(4) . . . . ?
C37 C40 C45 O1 2.8(5) . . . . ?
C37 C40 C45 C44 -175.8(4) . . . . ?
C38 C37 C40 C41 -97.4(5) . . . . ?
C38 C37 C40 C45 79.9(4) . . . . ?
C39 C37 C40 C41 23.2(6) . . . . ?
C39 C37 C40 C45 -159.5(4) . . . . ?
C40 C41 C42 C43 -0.2(7) . . . . ?
C41 C40 C45 O1 -179.7(3) . . . . ?
C41 C40 C45 C44 1.7(6) . . . . ?
C41 C42 C43 C44 1.0(6) . . . . ?
C42 C43 C44 P2 172.8(3) . . . . ?
C42 C43 C44 C45 -0.4(6) . . . . ?
C43 C44 C45 O1 -179.6(3) . . . . ?
C43 C44 C45 C40 -1.0(6) . . . . ?
C44 P2 C46 C47 -40.2(4) . . . . ?
C44 P2 C46 C51 143.3(3) . . . . ?
C44 P2 C52 C53 -61.9(4) . . . . ?
C44 P2 C52 C57 128.0(4) . . . . ?
C45 O1 C36 C31 142.4(3) . . . . ?
C45 O1 C36 C35 -38.3(5) . . . . ?
C45 C40 C41 C42 -1.1(6) . . . . ?
C46 P2 C44 C43 102.7(4) . . . . ?
C46 P2 C44 C45 -84.0(3) . . . . ?
C46 P2 C52 C53 -171.2(3) . . . . ?
C46 P2 C52 C57 18.7(4) . . . . ?
C46 C47 C48 C49 -3.2(8) . . . . ?
C47 C46 C51 C50 -0.7(7) . . . . ?
C47 C48 C49 C50 1.8(8) . . . . ?
C48 C49 C50 C51 0.2(8) . . . . ?
C49 C50 C51 C46 -0.7(7) . . . . ?
C51 C46 C47 C48 2.7(7) . . . . ?
C52 P2 C44 C43 -6.2(4) . . . . ?
C52 P2 C44 C45 167.1(3) . . . . ?
C52 P2 C46 C47 70.2(4) . . . . ?
C52 P2 C46 C51 -106.2(4) . . . . ?
C52 C53 C54 C55 1.0(7) . . . . ?
C53 C52 C57 C56 0.5(7) . . . . ?
C53 C54 C55 C56 0.3(7) . . . . ?
C54 C55 C56 C57 -1.1(7) . . . . ?
C55 C56 C57 C52 0.8(7) . . . . ?
C57 C52 C53 C54 -1.4(6) . . . . ?
C58 P3 C64 C65 128.9(4) . . . . ?
C58 P3 C64 C69 -56.9(3) . . . . ?
C58 P3 C70 C71 2.1(4) . . . . ?
C58 P3 C70 C75 173.8(3) . . . . ?
C58 C59 C60 C61 0.3(7) . . . . ?
C59 C58 C63 C62 2.9(6) . . . . ?
C59 C60 C61 C62 0.8(7) . . . . ?
C60 C61 C62 C63 -0.1(7) . . . . ?
C61 C62 C63 C58 -1.8(6) . . . . ?
C63 C58 C59 C60 -2.2(6) . . . . ?
C64 P3 C58 C59 138.6(3) . . . . ?
C64 P3 C58 C63 -44.2(4) . . . . ?
C64 P3 C70 C71 109.3(4) . . . . ?
C64 P3 C70 C75 -79.0(3) . . . . ?
C64 C65 C66 C67 0.5(7) . . . . ?
C65 C64 C69 C68 1.3(6) . . . . ?
C65 C66 C67 C68 0.5(7) . . . . ?
C66 C67 C68 C69 -0.6(7) . . . . ?
C67 C68 C69 C64 -0.3(6) . . . . ?
C69 C64 C65 C66 -1.4(6) . . . . ?
C70 P3 C58 C59 -113.2(3) . . . . ?
C70 P3 C58 C63 64.0(4) . . . . ?
C70 P3 C64 C65 22.1(4) . . . . ?
C70 P3 C64 C69 -163.7(3) . . . . ?
C70 C71 C72 C73 1.6(7) . . . . ?
C71 C70 C75 O2 174.6(3) . . . . ?
C71 C70 C75 C74 -2.6(6) . . . . ?
C71 C72 C73 C74 -0.9(7) . . . . ?
C72 C73 C74 C75 -1.4(6) . . . . ?
C72 C73 C74 C76 176.6(4) . . . . ?
C73 C74 C75 O2 -173.8(4) . . . . ?
C73 C74 C75 C70 3.3(6) . . . . ?
C73 C74 C76 C77 -102.6(5) . . . . ?
C73 C74 C76 C78 17.7(6) . . . . ?
C73 C74 C76 C79 140.8(4) . . . . ?
C74 C76 C79 C80 -145.0(4) . . . . ?
C74 C76 C79 C84 36.0(5) . . . . ?
C75 O2 C84 C79 -39.6(5) . . . . ?
C75 O2 C84 C83 140.7(3) . . . . ?
C75 C70 C71 C72 0.0(6) . . . . ?
C75 C74 C76 C77 75.3(4) . . . . ?
C75 C74 C76 C78 -164.3(4) . . . . ?
C75 C74 C76 C79 -41.2(5) . . . . ?
C76 C74 C75 O2 8.1(5) . . . . ?
C76 C74 C75 C70 -174.9(4) . . . . ?
C76 C79 C80 C81 -178.2(4) . . . . ?
C76 C79 C84 O2 1.9(5) . . . . ?
C76 C79 C84 C83 -178.5(4) . . . . ?
C77 C76 C79 C80 99.8(5) . . . . ?
C77 C76 C79 C84 -79.2(4) . . . . ?
C78 C76 C79 C80 -21.8(6) . . . . ?
C78 C76 C79 C84 159.2(4) . . . . ?
C79 C80 C81 C82 -3.3(7) . . . . ?
C80 C79 C84 O2 -177.2(3) . . . . ?
C80 C79 C84 C83 2.5(6) . . . . ?
C80 C81 C82 C83 2.6(7) . . . . ?
C81 C82 C83 P4 -177.4(4) . . . . ?
C81 C82 C83 C84 0.4(6) . . . . ?
C82 C83 C84 O2 176.6(3) . . . . ?
C82 C83 C84 C79 -3.1(6) . . . . ?
C83 P4 C85 C86 -98.9(3) . . . . ?
C83 P4 C85 C90 76.6(4) . . . . ?
C83 P4 C91 C92 -140.5(4) . . . . ?
C83 P4 C91 C96 48.0(4) . . . . ?
C84 O2 C75 C70 -143.0(3) . . . . ?
C84 O2 C75 C74 34.3(5) . . . . ?
C84 C79 C80 C81 0.8(6) . . . . ?
C85 P4 C83 C82 -87.5(4) . . . . ?
C85 P4 C83 C84 94.7(3) . . . . ?
C85 P4 C91 C92 -36.0(4) . . . . ?
C85 P4 C91 C96 152.5(3) . . . . ?
C85 C86 C87 C88 0.9(7) . . . . ?
C86 C85 C90 C89 0.0(6) . . . . ?
C86 C87 C88 C89 -0.5(7) . . . . ?
C87 C88 C89 C90 -0.2(7) . . . . ?
C88 C89 C90 C85 0.5(7) . . . . ?
C90 C85 C86 C87 -0.7(6) . . . . ?
C91 P4 C83 C82 21.2(4) . . . . ?
C91 P4 C83 C84 -156.6(3) . . . . ?
C91 P4 C85 C86 153.0(3) . . . . ?
C91 P4 C85 C90 -31.4(4) . . . . ?
C91 C92 C93 C94 2.2(9) . . . . ?
C92 C91 C96 C95 2.7(6) . . . . ?
C92 C93 C94 C95 0.5(9) . . . . ?
C93 C94 C95 C96 -1.6(8) . . . . ?
C94 C95 C96 C91 -0.1(7) . . . . ?
C96 C91 C92 C93 -3.8(8) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.622 0.001 0.052 163 46 ' '
2 0.622 -0.002 0.552 164 46 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.980(8)
2 0.020(8)

_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_2c
_database_code_depnum_ccdc_archive 'CCDC 2143776'
loop_
_audit_author_name
_audit_author_address
'Xiu-Ling Li'
;Jiangsu Normal Univeristy
China
;
_audit_update_record             
;
2022-04-04 deposited with the CCDC.	2022-04-06 downloaded from the CCDC.
;
_audit_creation_date             2022-03-29
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H73 Ag Br Cu N5 O2 P4, Cl O4, 4(CH2Cl2)'
_chemical_formula_sum            'C100 H81 Ag Br Cl9 Cu N5 O6 P4'
_chemical_formula_weight         2143.03
_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'
Ag Ag -0.8971 1.1015 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.887(4)
_cell_length_b                   18.800(4)
_cell_length_c                   27.414(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.064(3)
_cell_angle_gamma                90
_cell_volume                     9584(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.093
_cell_measurement_theta_min      2.287
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.218
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            39931
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        23.132
_diffrn_reflns_theta_max         23.132
_diffrn_reflns_theta_min         2.444
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9549
_reflns_number_total             13468
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         13468
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0440
_refine_ls_restrained_S_all      1.007
_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)+(0.0535P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1071
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C77(H77A,H77B,H77C), C78(H78A,H78B,
 H78C)
2.b Aromatic/amide H refined with riding coordinates:
 C0AA(H0AA), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16),
 C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C41(H41),
 C42(H42), C43(H43), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C53(H53),
  C54(H54), C55(H55), C56(H56), C57(H57), C59(H59), C60(H60), C61(H61),
 C62(H62), C63(H63), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69), C72(H72),
  C73(H73), C74(H74), C81(H81), C82(H82), C83(H83), C86(H86), C87(H87),
 C88(H88), C89(H89), C90(H90), C92(H92), C93(H93), C94(H94), C95(H95), C96(H96)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Ag1 Ag 0.52039(2) 0.27011(2) 0.14748(2) 0.02601(10) Uani 1 1 d . . . . .
Cu1 Cu 0.16125(2) 0.27943(3) 0.28309(2) 0.02568(14) Uani 1 1 d . . . . .
Cl1 Cl 0.12950(6) 0.27466(8) 0.49238(5) 0.0486(3) Uani 1 1 d . . . . .
P4 P 0.50754(6) 0.36683(6) 0.08705(4) 0.0267(3) Uani 1 1 d . . . . .
P3 P 0.52504(6) 0.15235(6) 0.10830(4) 0.0282(3) Uani 1 1 d . . . . .
P2 P 0.09181(6) 0.37656(6) 0.27602(4) 0.0267(3) Uani 1 1 d . . . . .
P1 P 0.09965(6) 0.17700(6) 0.27985(4) 0.0266(3) Uani 1 1 d . . . . .
O1 O 0.01453(13) 0.27282(14) 0.20979(10) 0.0246(7) Uani 1 1 d . . . . .
O2 O 0.57211(14) 0.24958(14) 0.03761(10) 0.0255(7) Uani 1 1 d . . . . .
O3 O 0.16159(19) 0.2974(2) 0.53959(13) 0.0753(12) Uani 1 1 d . . . . .
O4 O 0.1727(2) 0.2938(3) 0.45857(15) 0.121(2) Uani 1 1 d . . . . .
O5 O 0.06059(17) 0.3066(2) 0.47887(13) 0.0626(11) Uani 1 1 d . . . . .
O6 O 0.1205(2) 0.1995(2) 0.4931(2) 0.128(2) Uani 1 1 d . . . . .
N1 N 0.26064(17) 0.28504(17) 0.32625(13) 0.0254(8) Uani 1 1 d . . . . .
N2 N 0.22506(17) 0.27542(17) 0.22753(13) 0.0251(8) Uani 1 1 d . . . . .
N3 N 0.51450(16) 0.27722(17) 0.30680(12) 0.0231(8) Uani 1 1 d . . . . .
N4 N 0.48439(16) 0.27372(17) 0.22199(12) 0.0219(8) Uani 1 1 d . . . . .
N5 N 0.62830(16) 0.27883(16) 0.21311(12) 0.0204(8) Uani 1 1 d . . . . .
C0AA C 0.2766(2) 0.2879(2) 0.37513(17) 0.0312(11) Uani 1 1 d . . . . .
H0AA H 0.2383 0.2906 0.3933 0.037 Uiso 1 1 calc R . . . .
C2 C 0.3466(2) 0.2873(2) 0.40125(16) 0.0345(12) Uani 1 1 d . . . . .
H2 H 0.3555 0.2895 0.4364 0.041 Uiso 1 1 calc R . . . .
C3 C 0.4028(2) 0.2834(2) 0.37558(16) 0.0325(11) Uani 1 1 d . . . . .
H3 H 0.4510 0.2827 0.3928 0.039 Uiso 1 1 calc R . . . .
C4 C 0.3883(2) 0.2803(2) 0.32407(15) 0.0221(10) Uani 1 1 d . . . . .
C5 C 0.4409(2) 0.2763(2) 0.29252(15) 0.0207(10) Uani 1 1 d . . . . .
C6 C 0.4226(2) 0.2741(2) 0.24156(15) 0.0201(9) Uani 1 1 d . . . . .
C7 C 0.3492(2) 0.2727(2) 0.21673(15) 0.0211(10) Uani 1 1 d . . . . .
C8 C 0.3260(2) 0.2666(2) 0.16584(16) 0.0302(11) Uani 1 1 d . . . . .
H8 H 0.3603 0.2639 0.1443 0.036 Uiso 1 1 calc R . . . .
C9 C 0.2553(2) 0.2646(2) 0.14687(17) 0.0364(12) Uani 1 1 d . . . . .
H9 H 0.2392 0.2599 0.1122 0.044 Uiso 1 1 calc R . . . .
C10 C 0.2063(2) 0.2696(2) 0.17901(17) 0.0339(11) Uani 1 1 d . . . . .
H10 H 0.1564 0.2688 0.1653 0.041 Uiso 1 1 calc R . . . .
C11 C 0.2965(2) 0.2767(2) 0.24679(15) 0.0227(10) Uani 1 1 d . . . . .
C12 C 0.3154(2) 0.2811(2) 0.30037(15) 0.0221(10) Uani 1 1 d . . . . .
C13 C 0.5366(2) 0.2757(2) 0.26292(15) 0.0204(9) Uani 1 1 d . . . . .
C14 C 0.6129(2) 0.2768(2) 0.25915(15) 0.0233(10) Uani 1 1 d . . . . .
C15 C 0.6665(2) 0.2756(2) 0.30057(16) 0.0330(11) Uani 1 1 d . . . . .
H15 H 0.6544 0.2749 0.3328 0.040 Uiso 1 1 calc R . . . .
C16 C 0.7374(2) 0.2755(3) 0.29470(18) 0.0398(12) Uani 1 1 d . . . . .
H16 H 0.7748 0.2738 0.3228 0.048 Uiso 1 1 calc R . . . .
C17 C 0.7536(2) 0.2777(2) 0.24782(17) 0.0349(12) Uani 1 1 d . . . . .
H17 H 0.8019 0.2780 0.2425 0.042 Uiso 1 1 calc R . . . .
C18 C 0.6970(2) 0.2796(2) 0.20918(15) 0.0213(10) Uani 1 1 d . . . . .
C19 C 0.5029(2) 0.4561(2) 0.11224(17) 0.0298(11) Uani 1 1 d . . . . .
C20 C 0.4662(3) 0.5116(2) 0.08612(19) 0.0427(13) Uani 1 1 d . . . . .
H20 H 0.4412 0.5037 0.0534 0.051 Uiso 1 1 calc R . . . .
C21 C 0.4654(3) 0.5780(3) 0.1068(2) 0.0551(15) Uani 1 1 d . . . . .
H21 H 0.4398 0.6156 0.0885 0.066 Uiso 1 1 calc R . . . .
C22 C 0.5012(3) 0.5901(3) 0.1538(3) 0.0580(17) Uani 1 1 d . . . . .
H22 H 0.5010 0.6362 0.1680 0.070 Uiso 1 1 calc R . . . .
C23 C 0.5374(3) 0.5357(3) 0.1806(2) 0.0547(15) Uani 1 1 d . . . . .
H23 H 0.5621 0.5442 0.2134 0.066 Uiso 1 1 calc R . . . .
C24 C 0.5383(2) 0.4688(3) 0.16023(19) 0.0424(13) Uani 1 1 d . . . . .
H24 H 0.5631 0.4312 0.1791 0.051 Uiso 1 1 calc R . . . .
C25 C 0.4280(2) 0.3638(2) 0.03846(17) 0.0301(11) Uani 1 1 d . . . . .
C26 C 0.4297(2) 0.3704(2) -0.01130(17) 0.0366(12) Uani 1 1 d . . . . .
H26 H 0.4746 0.3761 -0.0220 0.044 Uiso 1 1 calc R . . . .
C27 C 0.3676(3) 0.3688(3) -0.0458(2) 0.0492(14) Uani 1 1 d . . . . .
H27 H 0.3696 0.3743 -0.0800 0.059 Uiso 1 1 calc R . . . .
C28 C 0.3024(3) 0.3591(3) -0.0307(2) 0.0584(16) Uani 1 1 d . . . . .
H28 H 0.2593 0.3572 -0.0545 0.070 Uiso 1 1 calc R . . . .
C29 C 0.2995(3) 0.3521(3) 0.0186(2) 0.0554(15) Uani 1 1 d . . . . .
H29 H 0.2545 0.3456 0.0289 0.066 Uiso 1 1 calc R . . . .
C30 C 0.3613(2) 0.3545(3) 0.0531(2) 0.0465(14) Uani 1 1 d . . . . .
H30 H 0.3589 0.3499 0.0873 0.056 Uiso 1 1 calc R . . . .
C31 C 0.5813(2) 0.3742(2) 0.05220(15) 0.0255(10) Uani 1 1 d . . . . .
C32 C 0.6175(2) 0.4381(2) 0.04763(16) 0.0328(11) Uani 1 1 d . . . . .
H32 H 0.6015 0.4804 0.0612 0.039 Uiso 1 1 calc R . . . .
C33 C 0.6754(2) 0.4407(3) 0.02391(17) 0.0400(12) Uani 1 1 d . . . . .
H33 H 0.6995 0.4846 0.0215 0.048 Uiso 1 1 calc R . . . .
C34 C 0.6992(2) 0.3796(3) 0.00323(17) 0.0378(12) Uani 1 1 d . . . . .
H34 H 0.7396 0.3819 -0.0131 0.045 Uiso 1 1 calc R . . . .
C35 C 0.6641(2) 0.3150(2) 0.00624(15) 0.0287(11) Uani 1 1 d . . . . .
C36 C 0.6070(2) 0.3143(2) 0.03161(15) 0.0266(10) Uani 1 1 d . . . . .
C37 C 0.6837(2) 0.2458(2) -0.01660(17) 0.0341(12) Uani 1 1 d . . . . .
C38 C 0.6270(3) 0.2296(3) -0.06372(17) 0.0459(13) Uani 1 1 d . . . . .
H38A H 0.6395 0.1850 -0.0786 0.069 Uiso 1 1 calc R . . . .
H38B H 0.5793 0.2253 -0.0546 0.069 Uiso 1 1 calc R . . . .
H38C H 0.6266 0.2684 -0.0876 0.069 Uiso 1 1 calc R . . . .
C39 C 0.7581(3) 0.2474(3) -0.0311(2) 0.0504(14) Uani 1 1 d . . . . .
H39A H 0.7677 0.2016 -0.0456 0.076 Uiso 1 1 calc R . . . .
H39B H 0.7598 0.2853 -0.0555 0.076 Uiso 1 1 calc R . . . .
H39C H 0.7945 0.2565 -0.0017 0.076 Uiso 1 1 calc R . . . .
C40 C 0.6770(2) 0.1879(2) 0.02170(15) 0.0292(11) Uani 1 1 d . . . . .
C41 C 0.7247(2) 0.1317(2) 0.03367(17) 0.0346(12) Uani 1 1 d . . . . .
H41 H 0.7659 0.1280 0.0183 0.042 Uiso 1 1 calc R . . . .
C42 C 0.7125(2) 0.0811(2) 0.06790(18) 0.0376(12) Uani 1 1 d . . . . .
H42 H 0.7462 0.0437 0.0765 0.045 Uiso 1 1 calc R . . . .
C43 C 0.6518(2) 0.0843(2) 0.08976(16) 0.0303(11) Uani 1 1 d . . . . .
H43 H 0.6431 0.0480 0.1121 0.036 Uiso 1 1 calc R . . . .
C44 C 0.6034(2) 0.1404(2) 0.07908(15) 0.0246(10) Uani 1 1 d . . . . .
C45 C 0.6189(2) 0.1912(2) 0.04571(15) 0.0261(10) Uani 1 1 d . . . . .
C46 C 0.4515(2) 0.1298(2) 0.05878(17) 0.0308(11) Uani 1 1 d . . . . .
C47 C 0.3825(3) 0.1486(3) 0.0641(2) 0.0483(14) Uani 1 1 d . . . . .
H47 H 0.3753 0.1754 0.0922 0.058 Uiso 1 1 calc R . . . .
C48 C 0.3241(3) 0.1289(3) 0.0293(2) 0.0580(16) Uani 1 1 d . . . . .
H48 H 0.2771 0.1426 0.0335 0.070 Uiso 1 1 calc R . . . .
C49 C 0.3330(3) 0.0903(3) -0.0107(2) 0.0543(15) Uani 1 1 d . . . . .
H49 H 0.2924 0.0757 -0.0341 0.065 Uiso 1 1 calc R . . . .
C50 C 0.4010(3) 0.0722(3) -0.0174(2) 0.0544(15) Uani 1 1 d . . . . .
H50 H 0.4074 0.0459 -0.0458 0.065 Uiso 1 1 calc R . . . .
C51 C 0.4600(2) 0.0921(2) 0.01682(17) 0.0394(12) Uani 1 1 d . . . . .
H51 H 0.5069 0.0798 0.0116 0.047 Uiso 1 1 calc R . . . .
C52 C 0.5291(2) 0.0761(2) 0.14948(17) 0.0313(11) Uani 1 1 d . . . . .
C53 C 0.5029(2) 0.0091(2) 0.13407(19) 0.0430(13) Uani 1 1 d . . . . .
H53 H 0.4812 0.0018 0.1005 0.052 Uiso 1 1 calc R . . . .
C54 C 0.5082(3) -0.0465(3) 0.1669(2) 0.0511(14) Uani 1 1 d . . . . .
H54 H 0.4900 -0.0920 0.1559 0.061 Uiso 1 1 calc R . . . .
C55 C 0.5394(3) -0.0371(3) 0.2151(2) 0.0499(14) Uani 1 1 d . . . . .
H55 H 0.5428 -0.0757 0.2378 0.060 Uiso 1 1 calc R . . . .
C56 C 0.5662(3) 0.0293(3) 0.23090(19) 0.0481(14) Uani 1 1 d . . . . .
H56 H 0.5889 0.0360 0.2643 0.058 Uiso 1 1 calc R . . . .
C57 C 0.5600(2) 0.0854(3) 0.19826(18) 0.0388(12) Uani 1 1 d . . . . .
H57 H 0.5772 0.1310 0.2096 0.047 Uiso 1 1 calc R . . . .
C58 C 0.1367(2) 0.4608(2) 0.29322(16) 0.0307(11) Uani 1 1 d . . . . .
C59 C 0.2051(2) 0.4697(3) 0.28216(18) 0.0435(13) Uani 1 1 d . . . . .
H59 H 0.2281 0.4314 0.2686 0.052 Uiso 1 1 calc R . . . .
C60 C 0.2396(3) 0.5344(3) 0.2908(2) 0.0541(15) Uani 1 1 d . . . . .
H60 H 0.2855 0.5411 0.2818 0.065 Uiso 1 1 calc R . . . .
C61 C 0.2079(3) 0.5897(3) 0.31244(19) 0.0537(15) Uani 1 1 d . . . . .
H61 H 0.2323 0.6337 0.3189 0.064 Uiso 1 1 calc R . . . .
C62 C 0.1418(3) 0.5806(3) 0.32434(18) 0.0483(14) Uani 1 1 d . . . . .
H62 H 0.1202 0.6182 0.3396 0.058 Uiso 1 1 calc R . . . .
C63 C 0.1054(3) 0.5165(2) 0.31430(17) 0.0396(12) Uani 1 1 d . . . . .
H63 H 0.0586 0.5111 0.3220 0.048 Uiso 1 1 calc R . . . .
C64 C 0.0119(2) 0.3790(2) 0.30556(16) 0.0276(11) Uani 1 1 d . . . . .
C65 C -0.0548(2) 0.3991(2) 0.27989(17) 0.0307(11) Uani 1 1 d . . . . .
H65 H -0.0604 0.4110 0.2458 0.037 Uiso 1 1 calc R . . . .
C66 C -0.1132(2) 0.4019(2) 0.30384(19) 0.0384(12) Uani 1 1 d . . . . .
H66 H -0.1589 0.4157 0.2861 0.046 Uiso 1 1 calc R . . . .
C67 C -0.1057(2) 0.3848(3) 0.35317(19) 0.0424(13) Uani 1 1 d . . . . .
H67 H -0.1457 0.3872 0.3698 0.051 Uiso 1 1 calc R . . . .
C68 C -0.0395(3) 0.3641(3) 0.37808(19) 0.0488(14) Uani 1 1 d . . . . .
H68 H -0.0342 0.3518 0.4121 0.059 Uiso 1 1 calc R . . . .
C69 C 0.0190(2) 0.3606(3) 0.35503(18) 0.0408(13) Uani 1 1 d . . . . .
H69 H 0.0642 0.3457 0.3729 0.049 Uiso 1 1 calc R . . . .
C70 C 0.0230(2) 0.3346(2) 0.18292(17) 0.0263(11) Uani 1 1 d . . . . .
C71 C 0.0555(2) 0.3913(2) 0.21083(16) 0.0286(11) Uani 1 1 d . . . . .
C72 C 0.0625(2) 0.4547(2) 0.18497(18) 0.0368(12) Uani 1 1 d . . . . .
H72 H 0.0830 0.4955 0.2024 0.044 Uiso 1 1 calc R . . . .
C73 C 0.0397(3) 0.4581(3) 0.1346(2) 0.0463(13) Uani 1 1 d . . . . .
H73 H 0.0448 0.5012 0.1175 0.056 Uiso 1 1 calc R . . . .
C74 C 0.0095(2) 0.3999(3) 0.10860(18) 0.0396(12) Uani 1 1 d . . . . .
H74 H -0.0052 0.4031 0.0737 0.048 Uiso 1 1 calc R . . . .
C75 C 0.0002(2) 0.3360(2) 0.13285(16) 0.0276(11) Uani 1 1 d . . . . .
C76 C -0.0346(2) 0.2688(2) 0.10815(16) 0.0317(11) Uani 1 1 d . . . . .
C77 C -0.1135(2) 0.2662(2) 0.11707(18) 0.0385(12) Uani 1 1 d . . . . .
H77A H -0.1140 0.2666 0.1528 0.058 Uiso 1 1 calc R . . . .
H77B H -0.1397 0.3077 0.1016 0.058 Uiso 1 1 calc R . . . .
H77C H -0.1366 0.2226 0.1025 0.058 Uiso 1 1 calc R . . . .
C78 C -0.0349(3) 0.2681(3) 0.05249(17) 0.0471(13) Uani 1 1 d . . . . .
H78A H -0.0576 0.2242 0.0381 0.071 Uiso 1 1 calc R . . . .
H78B H -0.0618 0.3092 0.0371 0.071 Uiso 1 1 calc R . . . .
H78C H 0.0147 0.2704 0.0464 0.071 Uiso 1 1 calc R . . . .
C79 C 0.0278(2) 0.2105(2) 0.18537(16) 0.0254(10) Uani 1 1 d . . . . .
C80 C 0.0066(2) 0.2060(2) 0.13493(16) 0.0279(11) Uani 1 1 d . . . . .
C81 C 0.0231(2) 0.1436(3) 0.11224(18) 0.0386(12) Uani 1 1 d . . . . .
H81 H 0.0102 0.1385 0.0773 0.046 Uiso 1 1 calc R . . . .
C82 C 0.0585(2) 0.0886(3) 0.14037(18) 0.0417(13) Uani 1 1 d . . . . .
H82 H 0.0690 0.0459 0.1245 0.050 Uiso 1 1 calc R . . . .
C83 C 0.0788(2) 0.0949(2) 0.19106(18) 0.0346(12) Uani 1 1 d . . . . .
H83 H 0.1029 0.0567 0.2096 0.042 Uiso 1 1 calc R . . . .
C84 C 0.0641(2) 0.1572(2) 0.21534(16) 0.0273(11) Uani 1 1 d . . . . .
C85 C 0.0226(2) 0.1711(2) 0.31188(16) 0.0257(10) Uani 1 1 d . . . . .
C86 C -0.0465(2) 0.1583(2) 0.28835(17) 0.0337(12) Uani 1 1 d . . . . .
H86 H -0.0562 0.1517 0.2535 0.040 Uiso 1 1 calc R . . . .
C87 C -0.1015(2) 0.1549(3) 0.31479(19) 0.0400(13) Uani 1 1 d . . . . .
H87 H -0.1492 0.1467 0.2981 0.048 Uiso 1 1 calc R . . . .
C88 C -0.0879(2) 0.1635(2) 0.36570(19) 0.0411(13) Uani 1 1 d . . . . .
H88 H -0.1260 0.1609 0.3841 0.049 Uiso 1 1 calc R . . . .
C89 C -0.0184(3) 0.1759(3) 0.38931(18) 0.0465(14) Uani 1 1 d . . . . .
H89 H -0.0084 0.1813 0.4243 0.056 Uiso 1 1 calc R . . . .
C90 C 0.0362(3) 0.1804(3) 0.36264(18) 0.0437(13) Uani 1 1 d . . . . .
H90 H 0.0838 0.1900 0.3791 0.052 Uiso 1 1 calc R . . . .
C91 C 0.1511(2) 0.0981(2) 0.30141(16) 0.0291(11) Uani 1 1 d . . . . .
C92 C 0.2245(3) 0.1001(3) 0.3055(2) 0.0634(17) Uani 1 1 d . . . . .
H92 H 0.2470 0.1420 0.2963 0.076 Uiso 1 1 calc R . . . .
C93 C 0.2666(3) 0.0415(3) 0.3230(3) 0.089(2) Uani 1 1 d . . . . .
H93 H 0.3173 0.0435 0.3251 0.107 Uiso 1 1 calc R . . . .
C94 C 0.2354(3) -0.0183(3) 0.3371(2) 0.0672(18) Uani 1 1 d . . . . .
H94 H 0.2643 -0.0579 0.3494 0.081 Uiso 1 1 calc R . . . .
C95 C 0.1634(3) -0.0216(3) 0.33349(19) 0.0551(15) Uani 1 1 d . . . . .
H95 H 0.1415 -0.0639 0.3426 0.066 Uiso 1 1 calc R . . . .
C96 C 0.1213(3) 0.0366(2) 0.31655(17) 0.0414(13) Uani 1 1 d . . . . .
H96 H 0.0708 0.0342 0.3153 0.050 Uiso 1 1 calc R . . . .
Br1 Br 0.71468(2) 0.28286(2) 0.14321(2) 0.03147(13) Uani 1 1 d . . . . .


_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
Ag1 P4 2.4433(12) . ?
Ag1 P3 2.4689(12) . ?
Ag1 N4 2.264(3) . ?
Ag1 N5 2.477(3) . ?
Cu1 P2 2.2367(13) . ?
Cu1 P1 2.2436(13) . ?
Cu1 N1 2.039(3) . ?
Cu1 N2 2.102(3) . ?
Cl1 O3 1.397(4) . ?
Cl1 O4 1.386(4) . ?
Cl1 O5 1.422(3) . ?
Cl1 O6 1.423(5) . ?
P4 C19 1.823(4) . ?
P4 C25 1.826(4) . ?
P4 C31 1.827(4) . ?
P3 C44 1.816(4) . ?
P3 C46 1.815(4) . ?
P3 C52 1.817(4) . ?
P2 C58 1.819(4) . ?
P2 C64 1.834(4) . ?
P2 C71 1.820(4) . ?
P1 C84 1.817(4) . ?
P1 C85 1.829(4) . ?
P1 C91 1.814(4) . ?
O1 C70 1.399(5) . ?
O1 C79 1.394(5) . ?
O2 C36 1.406(5) . ?
O2 C45 1.402(5) . ?
N1 C0AA 1.322(5) . ?
N1 C12 1.354(5) . ?
N2 C10 1.320(5) . ?
N2 C11 1.361(5) . ?
N3 C5 1.376(5) . ?
N3 C13 1.341(5) . ?
N4 C6 1.366(5) . ?
N4 C13 1.358(5) . ?
N5 C14 1.344(5) . ?
N5 C18 1.321(5) . ?
C0AA H0AA 0.9500 . ?
C0AA C2 1.389(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(6) . ?
C4 C5 1.430(5) . ?
C4 C12 1.416(5) . ?
C5 C6 1.380(5) . ?
C6 C7 1.434(5) . ?
C7 C8 1.392(5) . ?
C7 C11 1.401(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.347(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.452(5) . ?
C13 C14 1.464(5) . ?
C14 C15 1.382(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.373(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.367(6) . ?
C18 Br1 1.897(4) . ?
C19 C20 1.381(6) . ?
C19 C24 1.388(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.373(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.366(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.370(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(6) . ?
C25 C30 1.398(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.372(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.367(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.369(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(6) . ?
C31 C36 1.385(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.367(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(6) . ?
C35 C36 1.383(6) . ?
C35 C37 1.517(6) . ?
C37 C38 1.557(6) . ?
C37 C39 1.526(6) . ?
C37 C40 1.533(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.390(6) . ?
C40 C45 1.377(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.393(6) . ?
C44 C45 1.388(6) . ?
C46 C47 1.382(6) . ?
C46 C51 1.384(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.377(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.352(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.370(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.377(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.392(6) . ?
C52 C57 1.373(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.372(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.362(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.387(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.376(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.387(6) . ?
C58 C63 1.378(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.381(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.383(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.355(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.390(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.384(6) . ?
C64 C69 1.383(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.379(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.373(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.371(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.367(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.391(6) . ?
C70 C75 1.365(6) . ?
C71 C72 1.405(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.375(6) . ?
C73 H73 0.9500 . ?
C73 C74 1.373(7) . ?
C74 H74 0.9500 . ?
C74 C75 1.399(6) . ?
C75 C76 1.527(6) . ?
C76 C77 1.552(6) . ?
C76 C78 1.525(6) . ?
C76 C80 1.529(6) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.373(6) . ?
C79 C84 1.398(6) . ?
C80 C81 1.389(6) . ?
C81 H81 0.9500 . ?
C81 C82 1.390(6) . ?
C82 H82 0.9500 . ?
C82 C83 1.380(6) . ?
C83 H83 0.9500 . ?
C83 C84 1.398(6) . ?
C85 C86 1.372(6) . ?
C85 C90 1.381(6) . ?
C86 H86 0.9500 . ?
C86 C87 1.368(6) . ?
C87 H87 0.9500 . ?
C87 C88 1.384(6) . ?
C88 H88 0.9500 . ?
C88 C89 1.378(6) . ?
C89 H89 0.9500 . ?
C89 C90 1.367(6) . ?
C90 H90 0.9500 . ?
C91 C92 1.372(6) . ?
C91 C96 1.381(6) . ?
C92 H92 0.9500 . ?
C92 C93 1.394(7) . ?
C93 H93 0.9500 . ?
C93 C94 1.357(8) . ?
C94 H94 0.9500 . ?
C94 C95 1.348(7) . ?
C95 H95 0.9500 . ?
C95 C96 1.385(7) . ?
C96 H96 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
P4 Ag1 P3 112.28(4) . . ?
P4 Ag1 N5 114.51(8) . . ?
P3 Ag1 N5 106.74(8) . . ?
N4 Ag1 P4 125.43(8) . . ?
N4 Ag1 P3 117.29(8) . . ?
N4 Ag1 N5 71.42(11) . . ?
P2 Cu1 P1 113.90(5) . . ?
N1 Cu1 P2 118.32(10) . . ?
N1 Cu1 P1 119.06(10) . . ?
N1 Cu1 N2 80.57(13) . . ?
N2 Cu1 P2 111.60(10) . . ?
N2 Cu1 P1 107.43(10) . . ?
O3 Cl1 O5 110.0(2) . . ?
O3 Cl1 O6 108.9(3) . . ?
O4 Cl1 O3 109.2(3) . . ?
O4 Cl1 O5 109.6(3) . . ?
O4 Cl1 O6 110.7(4) . . ?
O5 Cl1 O6 108.5(2) . . ?
C19 P4 Ag1 115.72(15) . . ?
C19 P4 C25 102.6(2) . . ?
C19 P4 C31 102.69(19) . . ?
C25 P4 Ag1 116.26(14) . . ?
C25 P4 C31 103.1(2) . . ?
C31 P4 Ag1 114.62(14) . . ?
C44 P3 Ag1 113.36(13) . . ?
C44 P3 C52 103.14(19) . . ?
C46 P3 Ag1 117.02(15) . . ?
C46 P3 C44 102.55(19) . . ?
C46 P3 C52 103.0(2) . . ?
C52 P3 Ag1 115.95(15) . . ?
C58 P2 Cu1 116.66(14) . . ?
C58 P2 C64 104.2(2) . . ?
C58 P2 C71 101.6(2) . . ?
C64 P2 Cu1 119.84(14) . . ?
C71 P2 Cu1 108.91(14) . . ?
C71 P2 C64 103.39(19) . . ?
C84 P1 Cu1 108.39(14) . . ?
C84 P1 C85 105.37(19) . . ?
C85 P1 Cu1 118.90(14) . . ?
C91 P1 Cu1 116.38(14) . . ?
C91 P1 C84 103.6(2) . . ?
C91 P1 C85 102.7(2) . . ?
C79 O1 C70 113.5(3) . . ?
C45 O2 C36 113.6(3) . . ?
C0AA N1 Cu1 127.9(3) . . ?
C0AA N1 C12 118.2(4) . . ?
C12 N1 Cu1 113.7(3) . . ?
C10 N2 Cu1 130.2(3) . . ?
C10 N2 C11 117.8(3) . . ?
C11 N2 Cu1 111.9(3) . . ?
C13 N3 C5 101.6(3) . . ?
C6 N4 Ag1 140.0(3) . . ?
C13 N4 Ag1 117.2(2) . . ?
C13 N4 C6 102.8(3) . . ?
C14 N5 Ag1 113.2(2) . . ?
C18 N5 Ag1 129.6(3) . . ?
C18 N5 C14 117.0(3) . . ?
N1 C0AA H0AA 118.3 . . ?
N1 C0AA C2 123.4(4) . . ?
C2 C0AA H0AA 118.3 . . ?
C0AA C2 H2 120.4 . . ?
C3 C2 C0AA 119.1(4) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(4) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 125.5(4) . . ?
C3 C4 C12 118.0(4) . . ?
C12 C4 C5 116.5(4) . . ?
N3 C5 C4 127.0(4) . . ?
N3 C5 C6 110.5(3) . . ?
C6 C5 C4 122.4(4) . . ?
N4 C6 C5 108.5(3) . . ?
N4 C6 C7 129.4(4) . . ?
C5 C6 C7 122.1(3) . . ?
C8 C7 C6 125.9(3) . . ?
C8 C7 C11 117.5(4) . . ?
C11 C7 C6 116.6(4) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(4) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.6(4) . . ?
C10 C9 H9 120.7 . . ?
N2 C10 C9 123.6(4) . . ?
N2 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
N2 C11 C7 122.0(4) . . ?
N2 C11 C12 116.4(3) . . ?
C7 C11 C12 121.6(4) . . ?
N1 C12 C4 122.0(4) . . ?
N1 C12 C11 117.3(4) . . ?
C4 C12 C11 120.7(3) . . ?
N3 C13 N4 116.6(3) . . ?
N3 C13 C14 121.9(4) . . ?
N4 C13 C14 121.6(3) . . ?
N5 C14 C13 116.4(3) . . ?
N5 C14 C15 121.6(4) . . ?
C15 C14 C13 122.0(4) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(4) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.3(4) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 121.5 . . ?
C18 C17 C16 117.0(4) . . ?
C18 C17 H17 121.5 . . ?
N5 C18 C17 125.6(4) . . ?
N5 C18 Br1 114.7(3) . . ?
C17 C18 Br1 119.7(3) . . ?
C20 C19 P4 123.5(4) . . ?
C20 C19 C24 118.5(4) . . ?
C24 C19 P4 118.0(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.9(5) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(5) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(5) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.3(5) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.2(5) . . ?
C23 C24 H24 119.9 . . ?
C26 C25 P4 124.1(3) . . ?
C26 C25 C30 118.3(4) . . ?
C30 C25 P4 117.5(4) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(5) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(5) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.1(5) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.2(5) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.5(5) . . ?
C29 C30 H30 119.7 . . ?
C32 C31 P4 122.8(3) . . ?
C36 C31 P4 120.3(3) . . ?
C36 C31 C32 116.8(4) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.2(4) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.4(4) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(4) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C37 124.8(4) . . ?
C36 C35 C34 117.3(4) . . ?
C36 C35 C37 117.9(4) . . ?
C31 C36 O2 116.9(3) . . ?
C35 C36 O2 119.3(4) . . ?
C35 C36 C31 123.8(4) . . ?
C35 C37 C38 109.2(4) . . ?
C35 C37 C39 113.1(4) . . ?
C35 C37 C40 105.7(3) . . ?
C39 C37 C38 108.5(4) . . ?
C39 C37 C40 112.5(4) . . ?
C40 C37 C38 107.6(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C37 125.0(4) . . ?
C45 C40 C37 117.6(4) . . ?
C45 C40 C41 117.4(4) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.3(4) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.9(4) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.2(4) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 P3 123.8(3) . . ?
C45 C44 P3 119.2(3) . . ?
C45 C44 C43 117.0(4) . . ?
C40 C45 O2 119.5(4) . . ?
C40 C45 C44 124.1(4) . . ?
C44 C45 O2 116.3(3) . . ?
C47 C46 P3 118.3(4) . . ?
C47 C46 C51 117.8(4) . . ?
C51 C46 P3 123.8(3) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 121.0(5) . . ?
C48 C47 H47 119.5 . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.5(5) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 120.2 . . ?
C48 C49 C50 119.6(5) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.5(5) . . ?
C51 C50 H50 119.7 . . ?
C46 C51 H51 119.8 . . ?
C50 C51 C46 120.5(4) . . ?
C50 C51 H51 119.8 . . ?
C53 C52 P3 123.4(4) . . ?
C57 C52 P3 118.0(3) . . ?
C57 C52 C53 118.6(4) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.7(5) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.5(5) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 120.3 . . ?
C54 C55 C56 119.5(5) . . ?
C56 C55 H55 120.3 . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.2(5) . . ?
C57 C56 H56 119.9 . . ?
C52 C57 C56 120.6(5) . . ?
C52 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
C59 C58 P2 117.3(4) . . ?
C63 C58 P2 123.8(3) . . ?
C63 C58 C59 118.9(4) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 119.9(5) . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 119.7 . . ?
C59 C60 C61 120.5(5) . . ?
C61 C60 H60 119.7 . . ?
C60 C61 H61 120.2 . . ?
C62 C61 C60 119.7(5) . . ?
C62 C61 H61 120.2 . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.4(5) . . ?
C63 C62 H62 119.8 . . ?
C58 C63 C62 120.6(5) . . ?
C58 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C65 C64 P2 121.9(3) . . ?
C69 C64 P2 118.7(3) . . ?
C69 C64 C65 119.4(4) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0(4) . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 119.8 . . ?
C67 C66 C65 120.5(4) . . ?
C67 C66 H66 119.8 . . ?
C66 C67 H67 120.5 . . ?
C68 C67 C66 119.0(4) . . ?
C68 C67 H67 120.5 . . ?
C67 C68 H68 119.2 . . ?
C69 C68 C67 121.5(5) . . ?
C69 C68 H68 119.2 . . ?
C64 C69 H69 120.2 . . ?
C68 C69 C64 119.6(4) . . ?
C68 C69 H69 120.2 . . ?
C71 C70 O1 115.3(4) . . ?
C75 C70 O1 120.0(4) . . ?
C75 C70 C71 124.7(4) . . ?
C70 C71 P2 118.5(3) . . ?
C70 C71 C72 116.4(4) . . ?
C72 C71 P2 124.9(4) . . ?
C71 C72 H72 119.8 . . ?
C73 C72 C71 120.4(4) . . ?
C73 C72 H72 119.8 . . ?
C72 C73 H73 119.6 . . ?
C74 C73 C72 120.8(5) . . ?
C74 C73 H73 119.6 . . ?
C73 C74 H74 119.6 . . ?
C73 C74 C75 120.9(5) . . ?
C75 C74 H74 119.6 . . ?
C70 C75 C74 116.8(4) . . ?
C70 C75 C76 117.7(4) . . ?
C74 C75 C76 125.5(4) . . ?
C75 C76 C77 107.9(3) . . ?
C75 C76 C80 106.4(3) . . ?
C78 C76 C75 112.1(4) . . ?
C78 C76 C77 108.8(4) . . ?
C78 C76 C80 112.7(4) . . ?
C80 C76 C77 108.8(3) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O1 C79 C84 115.6(4) . . ?
C80 C79 O1 119.3(4) . . ?
C80 C79 C84 125.1(4) . . ?
C79 C80 C76 118.1(4) . . ?
C79 C80 C81 117.0(4) . . ?
C81 C80 C76 124.9(4) . . ?
C80 C81 H81 119.9 . . ?
C80 C81 C82 120.3(4) . . ?
C82 C81 H81 119.9 . . ?
C81 C82 H82 119.5 . . ?
C83 C82 C81 121.1(4) . . ?
C83 C82 H82 119.5 . . ?
C82 C83 H83 119.7 . . ?
C82 C83 C84 120.6(4) . . ?
C84 C83 H83 119.7 . . ?
C79 C84 P1 119.0(3) . . ?
C79 C84 C83 116.0(4) . . ?
C83 C84 P1 124.4(3) . . ?
C86 C85 P1 123.8(3) . . ?
C86 C85 C90 119.3(4) . . ?
C90 C85 P1 116.9(3) . . ?
C85 C86 H86 119.8 . . ?
C87 C86 C85 120.5(4) . . ?
C87 C86 H86 119.8 . . ?
C86 C87 H87 119.8 . . ?
C86 C87 C88 120.3(4) . . ?
C88 C87 H87 119.8 . . ?
C87 C88 H88 120.4 . . ?
C89 C88 C87 119.1(4) . . ?
C89 C88 H88 120.4 . . ?
C88 C89 H89 119.8 . . ?
C90 C89 C88 120.3(5) . . ?
C90 C89 H89 119.8 . . ?
C85 C90 H90 119.8 . . ?
C89 C90 C85 120.4(4) . . ?
C89 C90 H90 119.8 . . ?
C92 C91 P1 118.7(4) . . ?
C92 C91 C96 117.2(4) . . ?
C96 C91 P1 124.0(3) . . ?
C91 C92 H92 119.5 . . ?
C91 C92 C93 120.9(5) . . ?
C93 C92 H92 119.5 . . ?
C92 C93 H93 119.9 . . ?
C94 C93 C92 120.2(5) . . ?
C94 C93 H93 119.9 . . ?
C93 C94 H94 120.0 . . ?
C95 C94 C93 120.0(5) . . ?
C95 C94 H94 120.0 . . ?
C94 C95 H95 120.0 . . ?
C94 C95 C96 120.0(5) . . ?
C96 C95 H95 120.0 . . ?
C91 C96 C95 121.5(5) . . ?
C91 C96 H96 119.2 . . ?
C95 C96 H96 119.2 . . ?

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
Ag1 P4 C19 C20 -150.7(3) . . . . ?
Ag1 P4 C19 C24 29.3(4) . . . . ?
Ag1 P4 C25 C26 -129.7(3) . . . . ?
Ag1 P4 C25 C30 50.7(4) . . . . ?
Ag1 P4 C31 C32 -129.1(3) . . . . ?
Ag1 P4 C31 C36 46.6(4) . . . . ?
Ag1 P3 C44 C43 125.1(3) . . . . ?
Ag1 P3 C44 C45 -51.8(4) . . . . ?
Ag1 P3 C46 C47 -40.6(4) . . . . ?
Ag1 P3 C46 C51 142.4(3) . . . . ?
Ag1 P3 C52 C53 152.4(3) . . . . ?
Ag1 P3 C52 C57 -27.9(4) . . . . ?
Ag1 N4 C6 C5 179.4(3) . . . . ?
Ag1 N4 C6 C7 -0.5(7) . . . . ?
Ag1 N4 C13 N3 -179.5(3) . . . . ?
Ag1 N4 C13 C14 1.1(5) . . . . ?
Ag1 N5 C14 C13 -4.8(4) . . . . ?
Ag1 N5 C14 C15 175.1(3) . . . . ?
Ag1 N5 C18 C17 -173.3(3) . . . . ?
Ag1 N5 C18 Br1 6.1(4) . . . . ?
Cu1 P2 C58 C59 36.1(4) . . . . ?
Cu1 P2 C58 C63 -146.9(3) . . . . ?
Cu1 P2 C64 C65 -129.9(3) . . . . ?
Cu1 P2 C64 C69 50.6(4) . . . . ?
Cu1 P2 C71 C70 49.7(3) . . . . ?
Cu1 P2 C71 C72 -125.1(3) . . . . ?
Cu1 P1 C84 C79 -48.8(3) . . . . ?
Cu1 P1 C84 C83 121.9(3) . . . . ?
Cu1 P1 C85 C86 118.3(3) . . . . ?
Cu1 P1 C85 C90 -61.7(4) . . . . ?
Cu1 P1 C91 C92 -17.4(5) . . . . ?
Cu1 P1 C91 C96 159.1(3) . . . . ?
Cu1 N1 C0AA C2 175.9(3) . . . . ?
Cu1 N1 C12 C4 -176.7(3) . . . . ?
Cu1 N1 C12 C11 2.6(4) . . . . ?
Cu1 N2 C10 C9 -177.2(3) . . . . ?
Cu1 N2 C11 C7 178.3(3) . . . . ?
Cu1 N2 C11 C12 -0.5(4) . . . . ?
P4 C19 C20 C21 -179.2(4) . . . . ?
P4 C19 C24 C23 178.8(4) . . . . ?
P4 C25 C26 C27 -178.9(3) . . . . ?
P4 C25 C30 C29 179.6(4) . . . . ?
P4 C31 C32 C33 175.8(4) . . . . ?
P4 C31 C36 O2 2.0(5) . . . . ?
P4 C31 C36 C35 -177.7(3) . . . . ?
P3 C44 C45 O2 0.9(5) . . . . ?
P3 C44 C45 C40 179.5(3) . . . . ?
P3 C46 C47 C48 -175.8(4) . . . . ?
P3 C46 C51 C50 175.0(4) . . . . ?
P3 C52 C53 C54 179.4(4) . . . . ?
P3 C52 C57 C56 -178.4(4) . . . . ?
P2 C58 C59 C60 175.0(4) . . . . ?
P2 C58 C63 C62 -177.0(3) . . . . ?
P2 C64 C65 C66 -178.4(3) . . . . ?
P2 C64 C69 C68 178.2(4) . . . . ?
P2 C71 C72 C73 173.1(3) . . . . ?
P1 C85 C86 C87 -179.7(4) . . . . ?
P1 C85 C90 C89 -179.1(4) . . . . ?
P1 C91 C92 C93 178.5(5) . . . . ?
P1 C91 C96 C95 -178.9(4) . . . . ?
O1 C70 C71 P2 6.8(5) . . . . ?
O1 C70 C71 C72 -178.0(3) . . . . ?
O1 C70 C75 C74 179.1(3) . . . . ?
O1 C70 C75 C76 0.5(5) . . . . ?
O1 C79 C80 C76 -3.3(5) . . . . ?
O1 C79 C80 C81 177.9(3) . . . . ?
O1 C79 C84 P1 -7.4(5) . . . . ?
O1 C79 C84 C83 -178.9(3) . . . . ?
N1 C0AA C2 C3 -0.1(7) . . . . ?
N2 C11 C12 N1 -1.4(5) . . . . ?
N2 C11 C12 C4 177.9(3) . . . . ?
N3 C5 C6 N4 -0.1(4) . . . . ?
N3 C5 C6 C7 179.9(3) . . . . ?
N3 C13 C14 N5 -176.6(4) . . . . ?
N3 C13 C14 C15 3.5(6) . . . . ?
N4 C6 C7 C8 3.6(7) . . . . ?
N4 C6 C7 C11 -177.3(4) . . . . ?
N4 C13 C14 N5 2.8(5) . . . . ?
N4 C13 C14 C15 -177.0(4) . . . . ?
N5 C14 C15 C16 -0.9(6) . . . . ?
C0AA N1 C12 C4 -0.3(6) . . . . ?
C0AA N1 C12 C11 179.0(4) . . . . ?
C0AA C2 C3 C4 0.1(7) . . . . ?
C2 C3 C4 C5 179.8(4) . . . . ?
C2 C3 C4 C12 -0.3(6) . . . . ?
C3 C4 C5 N3 -2.4(7) . . . . ?
C3 C4 C5 C6 -179.3(4) . . . . ?
C3 C4 C12 N1 0.4(6) . . . . ?
C3 C4 C12 C11 -178.9(4) . . . . ?
C4 C5 C6 N4 177.3(4) . . . . ?
C4 C5 C6 C7 -2.7(6) . . . . ?
C5 N3 C13 N4 -0.2(4) . . . . ?
C5 N3 C13 C14 179.3(3) . . . . ?
C5 C4 C12 N1 -179.7(4) . . . . ?
C5 C4 C12 C11 1.0(6) . . . . ?
C5 C6 C7 C8 -176.3(4) . . . . ?
C5 C6 C7 C11 2.7(6) . . . . ?
C6 N4 C13 N3 0.1(4) . . . . ?
C6 N4 C13 C14 -179.3(3) . . . . ?
C6 C7 C8 C9 178.9(4) . . . . ?
C6 C7 C11 N2 -179.7(3) . . . . ?
C6 C7 C11 C12 -0.9(6) . . . . ?
C7 C8 C9 C10 0.8(7) . . . . ?
C7 C11 C12 N1 179.8(4) . . . . ?
C7 C11 C12 C4 -0.9(6) . . . . ?
C8 C7 C11 N2 -0.5(6) . . . . ?
C8 C7 C11 C12 178.2(4) . . . . ?
C8 C9 C10 N2 -0.8(7) . . . . ?
C10 N2 C11 C7 0.6(6) . . . . ?
C10 N2 C11 C12 -178.3(4) . . . . ?
C11 N2 C10 C9 0.1(6) . . . . ?
C11 C7 C8 C9 -0.2(6) . . . . ?
C12 N1 C0AA C2 0.2(6) . . . . ?
C12 C4 C5 N3 177.7(4) . . . . ?
C12 C4 C5 C6 0.7(6) . . . . ?
C13 N3 C5 C4 -177.1(4) . . . . ?
C13 N3 C5 C6 0.2(4) . . . . ?
C13 N4 C6 C5 0.0(4) . . . . ?
C13 N4 C6 C7 -180.0(4) . . . . ?
C13 C14 C15 C16 178.9(4) . . . . ?
C14 N5 C18 C17 0.8(6) . . . . ?
C14 N5 C18 Br1 -179.8(3) . . . . ?
C14 C15 C16 C17 1.1(7) . . . . ?
C15 C16 C17 C18 -0.3(7) . . . . ?
C16 C17 C18 N5 -0.6(7) . . . . ?
C16 C17 C18 Br1 180.0(3) . . . . ?
C18 N5 C14 C13 -179.8(3) . . . . ?
C18 N5 C14 C15 0.0(6) . . . . ?
C19 P4 C25 C26 103.0(4) . . . . ?
C19 P4 C25 C30 -76.6(4) . . . . ?
C19 P4 C31 C32 -2.8(4) . . . . ?
C19 P4 C31 C36 172.9(3) . . . . ?
C19 C20 C21 C22 0.1(8) . . . . ?
C20 C19 C24 C23 -1.1(7) . . . . ?
C20 C21 C22 C23 -0.7(8) . . . . ?
C21 C22 C23 C24 0.4(8) . . . . ?
C22 C23 C24 C19 0.6(7) . . . . ?
C24 C19 C20 C21 0.8(7) . . . . ?
C25 P4 C19 C20 -23.1(4) . . . . ?
C25 P4 C19 C24 157.0(3) . . . . ?
C25 P4 C31 C32 103.5(4) . . . . ?
C25 P4 C31 C36 -80.7(4) . . . . ?
C25 C26 C27 C28 -1.2(7) . . . . ?
C26 C25 C30 C29 0.0(7) . . . . ?
C26 C27 C28 C29 1.0(8) . . . . ?
C27 C28 C29 C30 -0.2(8) . . . . ?
C28 C29 C30 C25 -0.3(8) . . . . ?
C30 C25 C26 C27 0.7(7) . . . . ?
C31 P4 C19 C20 83.7(4) . . . . ?
C31 P4 C19 C24 -96.3(4) . . . . ?
C31 P4 C25 C26 -3.5(4) . . . . ?
C31 P4 C25 C30 177.0(4) . . . . ?
C31 C32 C33 C34 0.7(7) . . . . ?
C32 C31 C36 O2 178.0(3) . . . . ?
C32 C31 C36 C35 -1.7(6) . . . . ?
C32 C33 C34 C35 0.3(7) . . . . ?
C33 C34 C35 C36 -1.8(6) . . . . ?
C33 C34 C35 C37 177.6(4) . . . . ?
C34 C35 C36 O2 -177.0(4) . . . . ?
C34 C35 C36 C31 2.6(7) . . . . ?
C34 C35 C37 C38 -104.8(5) . . . . ?
C34 C35 C37 C39 16.1(6) . . . . ?
C34 C35 C37 C40 139.6(4) . . . . ?
C35 C37 C40 C41 -138.9(4) . . . . ?
C35 C37 C40 C45 42.0(5) . . . . ?
C36 O2 C45 C40 -36.2(5) . . . . ?
C36 O2 C45 C44 142.5(4) . . . . ?
C36 C31 C32 C33 0.0(6) . . . . ?
C36 C35 C37 C38 74.6(5) . . . . ?
C36 C35 C37 C39 -164.5(4) . . . . ?
C36 C35 C37 C40 -41.0(5) . . . . ?
C37 C35 C36 O2 3.5(6) . . . . ?
C37 C35 C36 C31 -176.9(4) . . . . ?
C37 C40 C41 C42 -178.2(4) . . . . ?
C37 C40 C45 O2 -5.4(6) . . . . ?
C37 C40 C45 C44 176.0(4) . . . . ?
C38 C37 C40 C41 104.6(5) . . . . ?
C38 C37 C40 C45 -74.5(5) . . . . ?
C39 C37 C40 C41 -15.0(6) . . . . ?
C39 C37 C40 C45 165.9(4) . . . . ?
C40 C41 C42 C43 1.9(7) . . . . ?
C41 C40 C45 O2 175.4(3) . . . . ?
C41 C40 C45 C44 -3.1(6) . . . . ?
C41 C42 C43 C44 -2.7(7) . . . . ?
C42 C43 C44 P3 -176.4(3) . . . . ?
C42 C43 C44 C45 0.6(6) . . . . ?
C43 C44 C45 O2 -176.3(3) . . . . ?
C43 C44 C45 C40 2.3(6) . . . . ?
C44 P3 C46 C47 -165.3(4) . . . . ?
C44 P3 C46 C51 17.7(4) . . . . ?
C44 P3 C52 C53 -83.1(4) . . . . ?
C44 P3 C52 C57 96.6(4) . . . . ?
C45 O2 C36 C31 -142.3(4) . . . . ?
C45 O2 C36 C35 37.4(5) . . . . ?
C45 C40 C41 C42 1.0(6) . . . . ?
C46 P3 C44 C43 -107.8(4) . . . . ?
C46 P3 C44 C45 75.3(4) . . . . ?
C46 P3 C52 C53 23.3(4) . . . . ?
C46 P3 C52 C57 -157.0(3) . . . . ?
C46 C47 C48 C49 0.5(8) . . . . ?
C47 C46 C51 C50 -2.1(7) . . . . ?
C47 C48 C49 C50 -1.8(9) . . . . ?
C48 C49 C50 C51 1.2(8) . . . . ?
C49 C50 C51 C46 0.8(8) . . . . ?
C51 C46 C47 C48 1.5(7) . . . . ?
C52 P3 C44 C43 -1.0(4) . . . . ?
C52 P3 C44 C45 -178.0(3) . . . . ?
C52 P3 C46 C47 87.8(4) . . . . ?
C52 P3 C46 C51 -89.2(4) . . . . ?
C52 C53 C54 C55 -0.2(7) . . . . ?
C53 C52 C57 C56 1.3(7) . . . . ?
C53 C54 C55 C56 -0.3(8) . . . . ?
C54 C55 C56 C57 1.3(8) . . . . ?
C55 C56 C57 C52 -1.8(7) . . . . ?
C57 C52 C53 C54 -0.3(7) . . . . ?
C58 P2 C64 C65 97.4(4) . . . . ?
C58 P2 C64 C69 -82.2(4) . . . . ?
C58 P2 C71 C70 173.4(3) . . . . ?
C58 P2 C71 C72 -1.4(4) . . . . ?
C58 C59 C60 C61 2.8(8) . . . . ?
C59 C58 C63 C62 -0.1(7) . . . . ?
C59 C60 C61 C62 -1.3(8) . . . . ?
C60 C61 C62 C63 -0.9(7) . . . . ?
C61 C62 C63 C58 1.6(7) . . . . ?
C63 C58 C59 C60 -2.1(7) . . . . ?
C64 P2 C58 C59 170.7(4) . . . . ?
C64 P2 C58 C63 -12.4(4) . . . . ?
C64 P2 C71 C70 -78.7(3) . . . . ?
C64 P2 C71 C72 106.4(4) . . . . ?
C64 C65 C66 C67 0.0(7) . . . . ?
C65 C64 C69 C68 -1.4(7) . . . . ?
C65 C66 C67 C68 -0.8(7) . . . . ?
C66 C67 C68 C69 0.5(8) . . . . ?
C67 C68 C69 C64 0.6(8) . . . . ?
C69 C64 C65 C66 1.1(6) . . . . ?
C70 O1 C79 C80 -37.5(5) . . . . ?
C70 O1 C79 C84 141.0(3) . . . . ?
C70 C71 C72 C73 -1.8(6) . . . . ?
C70 C75 C76 C77 79.1(4) . . . . ?
C70 C75 C76 C78 -161.1(4) . . . . ?
C70 C75 C76 C80 -37.5(5) . . . . ?
C71 P2 C58 C59 -82.1(4) . . . . ?
C71 P2 C58 C63 94.8(4) . . . . ?
C71 P2 C64 C65 -8.5(4) . . . . ?
C71 P2 C64 C69 172.0(4) . . . . ?
C71 C70 C75 C74 -1.2(6) . . . . ?
C71 C70 C75 C76 -179.9(4) . . . . ?
C71 C72 C73 C74 0.3(7) . . . . ?
C72 C73 C74 C75 1.0(7) . . . . ?
C73 C74 C75 C70 -0.5(6) . . . . ?
C73 C74 C75 C76 178.0(4) . . . . ?
C74 C75 C76 C77 -99.5(5) . . . . ?
C74 C75 C76 C78 20.3(6) . . . . ?
C74 C75 C76 C80 144.0(4) . . . . ?
C75 C70 C71 P2 -172.9(3) . . . . ?
C75 C70 C71 C72 2.3(6) . . . . ?
C75 C76 C80 C79 39.1(5) . . . . ?
C75 C76 C80 C81 -142.3(4) . . . . ?
C76 C80 C81 C82 -177.6(4) . . . . ?
C77 C76 C80 C79 -76.9(5) . . . . ?
C77 C76 C80 C81 101.7(5) . . . . ?
C78 C76 C80 C79 162.3(4) . . . . ?
C78 C76 C80 C81 -19.0(6) . . . . ?
C79 O1 C70 C71 -140.5(3) . . . . ?
C79 O1 C70 C75 39.3(5) . . . . ?
C79 C80 C81 C82 1.1(6) . . . . ?
C80 C79 C84 P1 171.0(3) . . . . ?
C80 C79 C84 C83 -0.5(6) . . . . ?
C80 C81 C82 C83 -0.9(7) . . . . ?
C81 C82 C83 C84 0.0(7) . . . . ?
C82 C83 C84 P1 -170.3(3) . . . . ?
C82 C83 C84 C79 0.7(6) . . . . ?
C84 P1 C85 C86 -3.4(4) . . . . ?
C84 P1 C85 C90 176.6(3) . . . . ?
C84 P1 C91 C92 101.4(4) . . . . ?
C84 P1 C91 C96 -82.0(4) . . . . ?
C84 C79 C80 C76 178.3(4) . . . . ?
C84 C79 C80 C81 -0.4(6) . . . . ?
C85 P1 C84 C79 79.5(3) . . . . ?
C85 P1 C84 C83 -109.8(4) . . . . ?
C85 P1 C91 C92 -149.1(4) . . . . ?
C85 P1 C91 C96 27.5(4) . . . . ?
C85 C86 C87 C88 -0.8(7) . . . . ?
C86 C85 C90 C89 0.9(7) . . . . ?
C86 C87 C88 C89 0.4(7) . . . . ?
C87 C88 C89 C90 0.7(8) . . . . ?
C88 C89 C90 C85 -1.4(8) . . . . ?
C90 C85 C86 C87 0.2(7) . . . . ?
C91 P1 C84 C79 -173.0(3) . . . . ?
C91 P1 C84 C83 -2.3(4) . . . . ?
C91 P1 C85 C86 -111.6(4) . . . . ?
C91 P1 C85 C90 68.5(4) . . . . ?
C91 C92 C93 C94 -1.1(10) . . . . ?
C92 C91 C96 C95 -2.3(7) . . . . ?
C92 C93 C94 C95 1.0(10) . . . . ?
C93 C94 C95 C96 -1.5(9) . . . . ?
C94 C95 C96 C91 2.2(8) . . . . ?
C96 C91 C92 C93 1.7(8) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 561 180 ' '
2 1.000 0.000 0.500 477 173 ' '
3 1.000 0.500 1.000 477 173 ' '
4 1.000 0.500 0.500 562 180 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
