# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_2_Ag2L2
_database_code_depnum_ccdc_archive 'CCDC 1920382'
loop_
_audit_author_name
_audit_author_address
'Rong Shang' 'Hiroshima University'
_audit_update_record             
;
2019-06-01 deposited with the CCDC.	2019-07-09 downloaded from the CCDC.
;
#data_20180418_zhang372_0m_a

_audit_creation_method           SHELXL-2014/5
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C91 H91 Ag2 F6 N5 O7 P4 S2'
_chemical_formula_weight         1884.42

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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.6842(8)
_cell_length_b                   28.1889(16)
_cell_length_c                   21.6554(12)
_cell_angle_alpha                90
_cell_angle_beta                 106.5630(10)
_cell_angle_gamma                90
_cell_volume                     8591.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      26.42

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_F_000             3872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    0.650
_shelx_estimated_absorpt_T_min   0.863
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45485
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.664
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17532
_reflns_number_gt                13983
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0627P)²+13.4131P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17532
_refine_ls_number_parameters     1141
_refine_ls_number_restraints     360
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1233
_refine_ls_wR_factor_gt          0.1127
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.57351(2) 0.66089(2) 0.65624(2) 0.02528(7) Uani 1 1 d . . . . .
Ag2 Ag 0.72771(2) 0.60089(2) 0.71781(2) 0.02385(7) Uani 1 1 d . . . . .
S1 S 1.04592(7) 0.63566(4) 0.34041(5) 0.0379(2) Uani 1 1 d . . . . .
P1 P 0.49155(7) 0.73714(3) 0.69018(5) 0.0312(2) Uani 1 1 d . . . . .
P2 P 0.76195(6) 0.62268(3) 0.61696(4) 0.02071(17) Uani 1 1 d . . . . .
P3 P 0.86377(6) 0.58931(3) 0.82865(4) 0.02559(18) Uani 1 1 d . . . . .
P4 P 0.49500(6) 0.58462(3) 0.65187(4) 0.01998(17) Uani 1 1 d . . . . .
F1 F 1.0690(2) 0.69612(12) 0.43559(13) 0.0740(9) Uani 1 1 d . . . . .
F2 F 0.9379(2) 0.70301(12) 0.36297(16) 0.0856(11) Uani 1 1 d . . . . .
F3 F 1.0642(3) 0.72779(11) 0.34534(18) 0.0980(12) Uani 1 1 d . . . . .
O1 O 1.0087(3) 0.60348(12) 0.37827(16) 0.0637(9) Uani 1 1 d . . . . .
O2 O 0.9913(2) 0.63947(10) 0.27406(12) 0.0440(7) Uani 1 1 d . . . . .
O3 O 1.1466(2) 0.63383(15) 0.35161(15) 0.0662(10) Uani 1 1 d . . . . .
O7 O 0.6760(4) 0.78488(18) 0.5243(3) 0.1138(18) Uani 1 1 d . . . . .
N1 N 0.67560(19) 0.75742(9) 0.69516(13) 0.0229(6) Uani 1 1 d . . . . .
N2 N 0.77372(18) 0.71533(9) 0.66158(12) 0.0208(5) Uani 1 1 d . . . . .
N3 N 0.68843(19) 0.59508(10) 0.85130(12) 0.0234(6) Uani 1 1 d . . . . .
N4 N 0.55020(19) 0.59044(10) 0.78403(12) 0.0220(6) Uani 1 1 d . . . . .
N5 N 0.7292(4) 0.77389(17) 0.4319(3) 0.0810(15) Uani 1 1 d . . . . .
C1 C 0.6829(2) 0.71434(11) 0.66707(15) 0.0226(6) Uani 1 1 d . . . . .
C2 C 0.5958(2) 0.77554(12) 0.71052(16) 0.0257(7) Uani 1 1 d . . . . .
C3 C 0.6046(3) 0.81822(12) 0.74044(17) 0.0296(7) Uani 1 1 d . . . . .
H3 H 0.5512 0.8304 0.7517 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6900(3) 0.84621(12) 0.75616(16) 0.0277(7) Uani 1 1 d . . . . .
C5 C 0.7656(3) 0.82894(12) 0.73845(16) 0.0268(7) Uani 1 1 d . . . . .
H5 H 0.8228 0.8468 0.7470 0.032 Uiso 1 1 calc R U . . .
C6 C 0.7587(2) 0.78441(11) 0.70733(15) 0.0248(7) Uani 1 1 d . . . . .
C7 C 0.8222(2) 0.75748(11) 0.68496(15) 0.0246(7) Uani 1 1 d . . . . .
C8 C 0.9144(2) 0.76592(12) 0.68127(16) 0.0267(7) Uani 1 1 d . . . . .
H8 H 0.9456 0.7948 0.6972 0.032 Uiso 1 1 calc R U . . .
C9 C 0.9594(2) 0.73276(12) 0.65485(16) 0.0274(7) Uani 1 1 d . . . . .
C10 C 0.9105(2) 0.68923(12) 0.63416(16) 0.0260(7) Uani 1 1 d . . . . .
H10 H 0.9427 0.6652 0.6180 0.031 Uiso 1 1 calc R U . . .
C11 C 0.8205(2) 0.68014(11) 0.63625(15) 0.0229(7) Uani 1 1 d . . . . .
C12 C 0.4196(3) 0.76334(15) 0.73706(18) 0.0362(8) Uani 1 1 d . . . . .
C13 C 0.4159(3) 0.7387(2) 0.7923(2) 0.0591(13) Uani 1 1 d . . . . .
H13 H 0.4489 0.7095 0.8034 0.071 Uiso 1 1 calc R U . . .
C14 C 0.3647(5) 0.7569(3) 0.8300(3) 0.090(2) Uani 1 1 d . . . . .
H14 H 0.3625 0.7400 0.8675 0.108 Uiso 1 1 calc R U . . .
C15 C 0.3174(4) 0.7978(3) 0.8160(3) 0.085(2) Uani 1 1 d . . . . .
H15 H 0.2833 0.8099 0.8438 0.101 Uiso 1 1 calc R U . . .
C16 C 0.3181(3) 0.8227(2) 0.7604(3) 0.0734(19) Uani 1 1 d . . . . .
H16 H 0.2833 0.8515 0.7498 0.088 Uiso 1 1 calc R U . . .
C17 C 0.3702(3) 0.80526(15) 0.7203(2) 0.0432(10) Uani 1 1 d . . . . .
H17 H 0.3714 0.8219 0.6824 0.052 Uiso 1 1 calc R U . . .
C18 C 0.4291(3) 0.75379(14) 0.60822(19) 0.0365(9) Uani 1 1 d . . . . .
C19 C 0.3394(3) 0.73411(18) 0.5825(2) 0.0521(11) Uani 1 1 d . . . . .
H19 H 0.3140 0.7136 0.6082 0.063 Uiso 1 1 calc R U . . .
C20 C 0.2865(3) 0.7439(2) 0.5196(2) 0.0630(14) Uani 1 1 d . . . . .
H20 H 0.2250 0.7305 0.5027 0.076 Uiso 1 1 calc R U . . .
C21 C 0.3229(3) 0.7724(2) 0.4830(2) 0.0643(15) Uani 1 1 d . . . . .
H21 H 0.2861 0.7796 0.4403 0.077 Uiso 1 1 calc R U . . .
C22 C 0.4125(4) 0.7914(2) 0.5060(2) 0.0628(13) Uani 1 1 d . . . . .
H22 H 0.4380 0.8108 0.4791 0.075 Uiso 1 1 calc R U . . .
C23 C 0.4658(3) 0.78194(17) 0.5694(2) 0.0499(11) Uani 1 1 d . . . . .
H23 H 0.5277 0.7950 0.5856 0.060 Uiso 1 1 calc R U . . .
C24 C 0.8503(2) 0.58679(12) 0.59418(16) 0.0249(7) Uani 1 1 d . . . . .
C25 C 0.8827(3) 0.59758(13) 0.54116(18) 0.0315(8) Uani 1 1 d . . . . .
H25 H 0.8558 0.6234 0.5139 0.038 Uiso 1 1 calc R U . . .
C26 C 0.9539(3) 0.57078(14) 0.5282(2) 0.0399(9) Uani 1 1 d . . . . .
H26 H 0.9771 0.5785 0.4928 0.048 Uiso 1 1 calc R U . . .
C27 C 0.9909(3) 0.53283(16) 0.5671(2) 0.0473(11) Uani 1 1 d . . . . .
H27 H 1.0409 0.5149 0.5587 0.057 Uiso 1 1 calc R U . . .
C28 C 0.9572(3) 0.52025(15) 0.6177(2) 0.0436(10) Uani 1 1 d . . . . .
H28 H 0.9819 0.4932 0.6433 0.052 Uiso 1 1 calc R U . . .
C29 C 0.8861(3) 0.54767(13) 0.63123(18) 0.0319(8) Uani 1 1 d . . . . .
H29 H 0.8622 0.5393 0.6662 0.038 Uiso 1 1 calc R U . . .
C30 C 0.6704(2) 0.63062(11) 0.54012(15) 0.0241(7) Uani 1 1 d . . . . .
C31 C 0.6232(3) 0.67342(13) 0.52112(16) 0.0319(8) Uani 1 1 d . . . . .
H31 H 0.6430 0.7012 0.5463 0.038 Uiso 1 1 calc R U . . .
C32 C 0.5474(3) 0.67572(14) 0.46577(18) 0.0399(9) Uani 1 1 d . . . . .
H32 H 0.5154 0.7050 0.4534 0.048 Uiso 1 1 calc R U . . .
C33 C 0.5176(3) 0.63563(15) 0.42819(19) 0.0407(9) Uani 1 1 d . . . . .
H33 H 0.4644 0.6371 0.3910 0.049 Uiso 1 1 calc R U . . .
C34 C 0.5664(3) 0.59351(14) 0.44558(18) 0.0358(8) Uani 1 1 d . . . . .
H34 H 0.5478 0.5661 0.4195 0.043 Uiso 1 1 calc R U . . .
C35 C 0.6425(3) 0.59110(12) 0.50093(16) 0.0286(7) Uani 1 1 d . . . . .
H35 H 0.6760 0.5621 0.5122 0.034 Uiso 1 1 calc R U . . .
C36 C 0.6962(3) 0.89224(13) 0.79447(17) 0.0352(8) Uani 1 1 d . . . . .
C37 C 0.7363(3) 0.87959(17) 0.86620(19) 0.0479(10) Uani 1 1 d . . . . .
H37A H 0.6927 0.8578 0.8787 0.072 Uiso 1 1 calc R U . . .
H37B H 0.7432 0.9086 0.8922 0.072 Uiso 1 1 calc R U . . .
H37C H 0.7985 0.8644 0.8734 0.072 Uiso 1 1 calc R U . . .
C38 C 0.5992(4) 0.91534(17) 0.7830(2) 0.0663(16) Uani 1 1 d . . . . .
H38A H 0.5730 0.9226 0.7371 0.099 Uiso 1 1 calc R U . . .
H38B H 0.6057 0.9447 0.8080 0.099 Uiso 1 1 calc R U . . .
H38C H 0.5564 0.8936 0.7965 0.099 Uiso 1 1 calc R U . . .
C39 C 0.7657(5) 0.92714(17) 0.7790(3) 0.079(2) Uani 1 1 d . . . . .
H39A H 0.8267 0.9113 0.7835 0.118 Uiso 1 1 calc R U . . .
H39B H 0.7752 0.9540 0.8088 0.118 Uiso 1 1 calc R U . . .
H39C H 0.7401 0.9386 0.7347 0.118 Uiso 1 1 calc R U . . .
C40 C 1.0603(3) 0.73938(14) 0.64834(18) 0.0354(8) Uani 1 1 d . . . . .
C41 C 1.0895(3) 0.79126(17) 0.6557(3) 0.0699(17) Uani 1 1 d . . . . .
H41A H 1.1517 0.7950 0.6478 0.105 Uiso 1 1 calc R U . . .
H41B H 1.0935 0.8019 0.6994 0.105 Uiso 1 1 calc R U . . .
H41C H 1.0423 0.8104 0.6245 0.105 Uiso 1 1 calc R U . . .
C42 C 1.0640(5) 0.7233(3) 0.5833(3) 0.129(4) Uani 1 1 d . . . . .
H42A H 1.0176 0.7412 0.5499 0.194 Uiso 1 1 calc R U . . .
H42B H 1.0491 0.6894 0.5782 0.194 Uiso 1 1 calc R U . . .
H42C H 1.1279 0.7288 0.5790 0.194 Uiso 1 1 calc R U . . .
C43 C 1.1282(3) 0.7119(2) 0.7010(3) 0.083(2) Uani 1 1 d . . . . .
H43A H 1.1096 0.6784 0.6978 0.124 Uiso 1 1 calc R U . . .
H43B H 1.1269 0.7244 0.7429 0.124 Uiso 1 1 calc R U . . .
H43C H 1.1926 0.7148 0.6966 0.124 Uiso 1 1 calc R U . . .
C44 C 0.6447(2) 0.59197(11) 0.78641(15) 0.0232(7) Uani 1 1 d . . . . .
C45 C 0.7865(2) 0.59548(12) 0.88119(15) 0.0251(7) Uani 1 1 d . . . . .
C46 C 0.8162(3) 0.59720(12) 0.94647(16) 0.0296(7) Uani 1 1 d . . . . .
H46 H 0.8826 0.5983 0.9670 0.035 Uiso 1 1 calc R U . . .
C47 C 0.7533(3) 0.59740(13) 0.98608(16) 0.0330(8) Uani 1 1 d . . . . .
C48 C 0.6583(3) 0.59693(14) 0.95658(17) 0.0343(8) Uani 1 1 d . . . . .
H48 H 0.6145 0.5972 0.9815 0.041 Uiso 1 1 calc R U . . .
C49 C 0.6250(2) 0.59608(13) 0.88860(16) 0.0282(7) Uani 1 1 d . . . . .
C50 C 0.5350(2) 0.59304(13) 0.84516(16) 0.0279(7) Uani 1 1 d . . . . .
C51 C 0.4427(2) 0.59102(13) 0.85232(16) 0.0294(7) Uani 1 1 d . . . . .
H51 H 0.4340 0.5931 0.8941 0.035 Uiso 1 1 calc R U . . .
C52 C 0.3664(2) 0.58607(12) 0.80020(16) 0.0274(7) Uani 1 1 d . . . . .
C53 C 0.3835(2) 0.58282(12) 0.73877(16) 0.0246(7) Uani 1 1 d . . . . .
H53 H 0.3303 0.5794 0.7019 0.030 Uiso 1 1 calc R U . . .
C54 C 0.4717(2) 0.58439(11) 0.72983(15) 0.0220(6) Uani 1 1 d . . . . .
C55 C 0.9768(2) 0.60786(13) 0.88457(17) 0.0283(7) Uani 1 1 d . . . . .
C56 C 0.9992(3) 0.65554(14) 0.8893(2) 0.0388(9) Uani 1 1 d . . . . .
H56 H 0.9598 0.6774 0.8602 0.047 Uiso 1 1 calc R U . . .
C57 C 1.0783(3) 0.67187(15) 0.9359(2) 0.0485(11) Uani 1 1 d . . . . .
H57 H 1.0918 0.7049 0.9398 0.058 Uiso 1 1 calc R U . . .
C58 C 1.1375(3) 0.64027(15) 0.9767(2) 0.0424(9) Uani 1 1 d . . . . .
H58 H 1.1918 0.6516 1.0087 0.051 Uiso 1 1 calc R U . . .
C59 C 1.1187(3) 0.59274(14) 0.97137(18) 0.0373(9) Uani 1 1 d . . . . .
H59 H 1.1608 0.5710 0.9989 0.045 Uiso 1 1 calc R U . . .
C60 C 1.0380(3) 0.57620(13) 0.92566(17) 0.0344(8) Uani 1 1 d . . . . .
H60 H 1.0245 0.5432 0.9225 0.041 Uiso 1 1 calc R U . . .
C61 C 0.8750(3) 0.52493(13) 0.82534(16) 0.0311(8) Uani 1 1 d . . . . .
C62 C 0.9355(3) 0.50772(14) 0.79066(19) 0.0403(9) Uani 1 1 d . . . . .
H62 H 0.9703 0.5292 0.7723 0.048 Uiso 1 1 calc R U . . .
C63 C 0.9442(3) 0.45908(16) 0.7833(2) 0.0525(12) Uani 1 1 d . . . . .
H63 H 0.9849 0.4473 0.7597 0.063 Uiso 1 1 calc R U . . .
C64 C 0.8940(3) 0.42804(15) 0.8101(2) 0.0563(13) Uani 1 1 d . . . . .
H64 H 0.8998 0.3949 0.8045 0.068 Uiso 1 1 calc R U . . .
C65 C 0.8354(3) 0.44452(15) 0.8449(2) 0.0533(12) Uani 1 1 d . . . . .
H65 H 0.8017 0.4228 0.8638 0.064 Uiso 1 1 calc R U . . .
C66 C 0.8258(3) 0.49327(14) 0.85237(19) 0.0419(9) Uani 1 1 d . . . . .
H66 H 0.7851 0.5047 0.8762 0.050 Uiso 1 1 calc R U . . .
C67 C 0.3797(2) 0.57623(12) 0.59373(15) 0.0233(7) Uani 1 1 d . . . . .
C68 C 0.3280(2) 0.53433(13) 0.59008(16) 0.0295(7) Uani 1 1 d . . . . .
H68 H 0.3519 0.5093 0.6197 0.035 Uiso 1 1 calc R U . . .
C69 C 0.2416(3) 0.52910(14) 0.54310(18) 0.0354(8) Uani 1 1 d . . . . .
H69 H 0.2064 0.5005 0.5408 0.042 Uiso 1 1 calc R U . . .
C70 C 0.2066(3) 0.56522(16) 0.49969(18) 0.0395(9) Uani 1 1 d . . . . .
H70 H 0.1473 0.5616 0.4678 0.047 Uiso 1 1 calc R U . . .
C71 C 0.2580(3) 0.60672(16) 0.50272(19) 0.0450(10) Uani 1 1 d . . . . .
H71 H 0.2339 0.6315 0.4729 0.054 Uiso 1 1 calc R U . . .
C72 C 0.3447(3) 0.61219(13) 0.54937(16) 0.0316(8) Uani 1 1 d . . . . .
H72 H 0.3802 0.6406 0.5509 0.038 Uiso 1 1 calc R U . . .
C73 C 0.5564(2) 0.52903(11) 0.64898(15) 0.0226(6) Uani 1 1 d . . . . .
C74 C 0.5883(3) 0.49830(12) 0.70094(18) 0.0358(9) Uani 1 1 d . . . . .
H74 H 0.5726 0.5041 0.7399 0.043 Uiso 1 1 calc R U . . .
C75 C 0.6429(3) 0.45921(14) 0.6956(2) 0.0526(12) Uani 1 1 d . . . . .
H75 H 0.6645 0.4382 0.7311 0.063 Uiso 1 1 calc R U . . .
C76 C 0.6663(3) 0.45051(15) 0.6395(3) 0.0527(12) Uani 1 1 d . . . . .
H76 H 0.7073 0.4249 0.6372 0.063 Uiso 1 1 calc R U . . .
C77 C 0.6302(4) 0.47883(16) 0.5872(3) 0.0543(12) Uani 1 1 d . . . . .
H77 H 0.6431 0.4717 0.5476 0.065 Uiso 1 1 calc R U . . .
C78 C 0.5746(3) 0.51804(14) 0.5914(2) 0.0414(9) Uani 1 1 d . . . . .
H78 H 0.5491 0.5373 0.5545 0.050 Uiso 1 1 calc R U . . .
C79 C 0.7962(3) 0.59301(16) 1.05897(17) 0.0432(10) Uani 1 1 d . . . . .
C80 C 0.8682(3) 0.63311(17) 1.08376(19) 0.0508(11) Uani 1 1 d . . . . .
H80A H 0.9175 0.6319 1.0614 0.076 Uiso 1 1 calc R U . . .
H80B H 0.8975 0.6292 1.1302 0.076 Uiso 1 1 calc R U . . .
H80C H 0.8355 0.6638 1.0756 0.076 Uiso 1 1 calc R U . . .
C81 C 0.8490(3) 0.54534(17) 1.0725(2) 0.0544(12) Uani 1 1 d . . . . .
H81A H 0.8050 0.5195 1.0541 0.082 Uiso 1 1 calc R U . . .
H81B H 0.8743 0.5408 1.1191 0.082 Uiso 1 1 calc R U . . .
H81C H 0.9015 0.5454 1.0528 0.082 Uiso 1 1 calc R U . . .
C82 C 0.7197(4) 0.5940(2) 1.0933(2) 0.0645(15) Uani 1 1 d . . . . .
H82A H 0.6842 0.6238 1.0834 0.097 Uiso 1 1 calc R U . . .
H82B H 0.7491 0.5917 1.1399 0.097 Uiso 1 1 calc R U . . .
H82C H 0.6763 0.5673 1.0788 0.097 Uiso 1 1 calc R U . . .
C83 C 0.2657(3) 0.58394(13) 0.80750(17) 0.0319(8) Uani 1 1 d . . . . .
C84 C 0.2451(3) 0.63025(16) 0.8389(2) 0.0479(10) Uani 1 1 d . . . . .
H84A H 0.2514 0.6573 0.8120 0.072 Uiso 1 1 calc R U . . .
H84B H 0.2905 0.6336 0.8817 0.072 Uiso 1 1 calc R U . . .
H84C H 0.1804 0.6293 0.8430 0.072 Uiso 1 1 calc R U . . .
C85 C 0.2583(3) 0.54227(17) 0.8513(2) 0.0542(12) Uani 1 1 d . . . . .
H85A H 0.1936 0.5407 0.8554 0.081 Uiso 1 1 calc R U . . .
H85B H 0.3035 0.5469 0.8939 0.081 Uiso 1 1 calc R U . . .
H85C H 0.2731 0.5126 0.8325 0.081 Uiso 1 1 calc R U . . .
C86 C 0.1897(3) 0.57697(18) 0.7431(2) 0.0496(11) Uani 1 1 d . . . . .
H86A H 0.1914 0.6037 0.7145 0.074 Uiso 1 1 calc R U . . .
H86B H 0.1269 0.5753 0.7504 0.074 Uiso 1 1 calc R U . . .
H86C H 0.2021 0.5474 0.7230 0.074 Uiso 1 1 calc R U . . .
C87 C 1.0283(3) 0.69242(17) 0.3727(2) 0.0494(11) Uani 1 1 d . . . . .
C89 C 0.6635(6) 0.7861(2) 0.4615(5) 0.107(3) Uani 1 1 d . . . . .
H89 H 0.6033 0.7963 0.4352 0.128 Uiso 1 1 calc R U . . .
C90 C 0.7144(7) 0.7779(2) 0.3649(3) 0.146(4) Uani 1 1 d . . . . .
H90A H 0.6534 0.7936 0.3455 0.219 Uiso 1 1 calc R U . . .
H90B H 0.7138 0.7463 0.3462 0.219 Uiso 1 1 calc R U . . .
H90C H 0.7657 0.7968 0.3566 0.219 Uiso 1 1 calc R U . . .
C91 C 0.8183(5) 0.7550(3) 0.4701(3) 0.091(2) Uani 1 1 d . . . . .
H91A H 0.8249 0.7222 0.4571 0.136 Uiso 1 1 calc R U . . .
H91B H 0.8202 0.7558 0.5157 0.136 Uiso 1 1 calc R U . . .
H91C H 0.8704 0.7742 0.4636 0.136 Uiso 1 1 calc R U . . .
C88A C 0.4257(4) 0.9686(2) 0.5830(3) 0.0581(11) Uani 0.726(3) 1 d D U P A 1
F4A F 0.4986(5) 0.9896(2) 0.5686(3) 0.0874(17) Uani 0.726(3) 1 d D U P A 1
F5A F 0.3549(4) 0.98943(17) 0.5373(3) 0.0970(16) Uani 0.726(3) 1 d D U P A 1
F6A F 0.4176(4) 0.98106(16) 0.6415(2) 0.0654(13) Uani 0.726(3) 1 d D U P A 1
S2A S 0.42623(11) 0.90579(5) 0.57137(7) 0.0414(4) Uani 0.726(3) 1 d D U P A 1
O4A O 0.5022(4) 0.8894(2) 0.6249(3) 0.0632(15) Uani 0.726(3) 1 d D U P A 1
O5A O 0.4359(6) 0.90135(19) 0.5084(2) 0.0662(15) Uani 0.726(3) 1 d D U P A 1
O6A O 0.3358(4) 0.89215(19) 0.5788(3) 0.0634(13) Uani 0.726(3) 1 d D U P A 1
C88B C 0.4737(13) 0.9404(4) 0.5716(6) 0.0647(15) Uani 0.274(3) 1 d D U P A 2
F4B F 0.5205(11) 0.9044(5) 0.6113(7) 0.072(3) Uani 0.274(3) 1 d D U P A 2
F5B F 0.4505(13) 0.9216(5) 0.5112(6) 0.073(3) Uani 0.274(3) 1 d D U P A 2
F6B F 0.5215(12) 0.9817(5) 0.5932(7) 0.070(3) Uani 0.274(3) 1 d D U P A 2
S2B S 0.3740(4) 0.94346(19) 0.6064(2) 0.0700(11) Uani 0.274(3) 1 d D U P A 2
O4B O 0.3152(12) 0.9739(6) 0.5575(7) 0.082(3) Uani 0.274(3) 1 d D U P A 2
O5B O 0.3355(12) 0.8980(4) 0.6099(8) 0.071(3) Uani 0.274(3) 1 d D U P A 2
O6B O 0.4098(15) 0.9698(6) 0.6631(6) 0.072(3) Uani 0.274(3) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C1 2.166(3) . ?
Ag1 P4 2.4288(8) . ?
Ag1 P1 2.6668(9) . ?
Ag1 Ag2 2.8363(4) . ?
Ag2 C44 2.188(3) . ?
Ag2 P2 2.4547(8) . ?
Ag2 P3 2.6694(9) . ?
S1 O3 1.429(3) . ?
S1 O1 1.431(3) . ?
S1 O2 1.436(3) . ?
S1 C87 1.794(5) . ?
P1 C18 1.812(4) . ?
P1 C12 1.818(4) . ?
P1 C2 1.823(4) . ?
P2 C24 1.821(3) . ?
P2 C11 1.826(3) . ?
P2 C30 1.831(3) . ?
P3 C61 1.826(4) . ?
P3 C55 1.830(4) . ?
P3 C45 1.830(3) . ?
P4 C67 1.815(3) . ?
P4 C54 1.816(3) . ?
P4 C73 1.818(3) . ?
F1 C87 1.326(5) . ?
F2 C87 1.317(5) . ?
F3 C87 1.342(6) . ?
O7 C89 1.318(10) . ?
N1 C1 1.376(4) . ?
N1 C6 1.398(4) . ?
N1 C2 1.403(4) . ?
N2 C1 1.372(4) . ?
N2 C7 1.403(4) . ?
N2 C11 1.404(4) . ?
N3 C44 1.371(4) . ?
N3 C49 1.396(4) . ?
N3 C45 1.400(4) . ?
N4 C44 1.375(4) . ?
N4 C54 1.402(4) . ?
N4 C50 1.406(4) . ?
N5 C89 1.348(9) . ?
N5 C90 1.408(9) . ?
N5 C91 1.436(8) . ?
C2 C3 1.355(5) . ?
C3 C4 1.438(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.364(5) . ?
C4 C36 1.529(5) . ?
C5 C6 1.415(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(5) . ?
C7 C8 1.399(5) . ?
C8 C9 1.362(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.428(5) . ?
C9 C40 1.539(5) . ?
C10 C11 1.359(5) . ?
C10 H10 0.9500 . ?
C12 C17 1.380(6) . ?
C12 C13 1.397(6) . ?
C13 C14 1.359(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.335(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.399(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.374(6) . ?
C18 C19 1.391(6) . ?
C19 C20 1.389(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.344(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.376(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.397(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.377(5) . ?
C24 C25 1.396(5) . ?
C25 C26 1.381(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.374(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.372(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.396(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.390(5) . ?
C30 C31 1.394(5) . ?
C31 C32 1.385(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(5) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C38 1.521(6) . ?
C36 C39 1.522(6) . ?
C36 C37 1.538(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
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 C42 1.496(6) . ?
C40 C43 1.499(6) . ?
C40 C41 1.520(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 C46 1.356(5) . ?
C46 C47 1.428(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.359(5) . ?
C47 C79 1.529(5) . ?
C48 C49 1.413(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.389(5) . ?
C50 C51 1.409(5) . ?
C51 C52 1.352(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.425(5) . ?
C52 C83 1.533(5) . ?
C53 C54 1.363(5) . ?
C53 H53 0.9500 . ?
C55 C56 1.381(5) . ?
C55 C60 1.393(5) . ?
C56 C57 1.384(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.375(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.366(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.390(5) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.379(6) . ?
C61 C62 1.403(5) . ?
C62 C63 1.391(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.375(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.377(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.395(6) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.390(5) . ?
C67 C68 1.394(5) . ?
C68 C69 1.390(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.382(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.384(6) . ?
C70 H70 0.9500 . ?
C71 C72 1.390(5) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C78 1.383(5) . ?
C73 C74 1.391(5) . ?
C74 C75 1.388(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.375(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.364(7) . ?
C76 H76 0.9500 . ?
C77 C78 1.392(6) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C82 1.514(6) . ?
C79 C80 1.536(6) . ?
C79 C81 1.537(7) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C86 1.530(5) . ?
C83 C85 1.533(5) . ?
C83 C84 1.541(6) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C89 H89 0.9500 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C88A F4A 1.337(6) . ?
C88A F5A 1.349(6) . ?
C88A F6A 1.353(6) . ?
C88A S2A 1.788(7) . ?
S2A O5A 1.416(5) . ?
S2A O6A 1.435(5) . ?
S2A O4A 1.436(5) . ?
C88B F5B 1.364(8) . ?
C88B F6B 1.369(8) . ?
C88B F4B 1.381(8) . ?
C88B S2B 1.83(2) . ?
S2B O6B 1.401(8) . ?
S2B O5B 1.411(8) . ?
S2B O4B 1.445(8) . ?

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
C1 Ag1 P4 161.66(9) . . ?
C1 Ag1 P1 77.80(9) . . ?
P4 Ag1 P1 118.54(3) . . ?
C1 Ag1 Ag2 84.02(8) . . ?
P4 Ag1 Ag2 78.28(2) . . ?
P1 Ag1 Ag2 135.53(2) . . ?
C44 Ag2 P2 158.10(9) . . ?
C44 Ag2 P3 78.14(8) . . ?
P2 Ag2 P3 122.68(3) . . ?
C44 Ag2 Ag1 82.13(8) . . ?
P2 Ag2 Ag1 76.77(2) . . ?
P3 Ag2 Ag1 142.02(2) . . ?
O3 S1 O1 115.2(2) . . ?
O3 S1 O2 115.32(19) . . ?
O1 S1 O2 115.2(2) . . ?
O3 S1 C87 102.9(2) . . ?
O1 S1 C87 102.8(2) . . ?
O2 S1 C87 102.84(18) . . ?
C18 P1 C12 103.25(17) . . ?
C18 P1 C2 103.80(17) . . ?
C12 P1 C2 101.85(17) . . ?
C18 P1 Ag1 94.66(12) . . ?
C12 P1 Ag1 149.45(14) . . ?
C2 P1 Ag1 97.55(11) . . ?
C24 P2 C11 103.27(15) . . ?
C24 P2 C30 102.55(15) . . ?
C11 P2 C30 105.98(15) . . ?
C24 P2 Ag2 116.40(11) . . ?
C11 P2 Ag2 102.76(10) . . ?
C30 P2 Ag2 123.75(11) . . ?
C61 P3 C55 103.58(16) . . ?
C61 P3 C45 101.42(16) . . ?
C55 P3 C45 99.66(15) . . ?
C61 P3 Ag2 98.01(11) . . ?
C55 P3 Ag2 149.91(12) . . ?
C45 P3 Ag2 96.28(11) . . ?
C67 P4 C54 104.98(15) . . ?
C67 P4 C73 103.75(15) . . ?
C54 P4 C73 104.83(15) . . ?
C67 P4 Ag1 118.75(11) . . ?
C54 P4 Ag1 100.37(11) . . ?
C73 P4 Ag1 122.00(11) . . ?
C1 N1 C6 112.9(3) . . ?
C1 N1 C2 127.0(3) . . ?
C6 N1 C2 120.0(3) . . ?
C1 N2 C7 113.1(3) . . ?
C1 N2 C11 128.0(3) . . ?
C7 N2 C11 119.0(3) . . ?
C44 N3 C49 113.6(3) . . ?
C44 N3 C45 126.4(3) . . ?
C49 N3 C45 120.0(3) . . ?
C44 N4 C54 128.0(3) . . ?
C44 N4 C50 113.1(3) . . ?
C54 N4 C50 118.8(3) . . ?
C89 N5 C90 123.3(7) . . ?
C89 N5 C91 118.5(7) . . ?
C90 N5 C91 118.2(7) . . ?
N2 C1 N1 102.7(3) . . ?
N2 C1 Ag1 135.5(2) . . ?
N1 C1 Ag1 120.9(2) . . ?
C3 C2 N1 117.6(3) . . ?
C3 C2 P1 127.0(3) . . ?
N1 C2 P1 115.3(2) . . ?
C2 C3 C4 124.0(3) . . ?
C2 C3 H3 118.0 . . ?
C4 C3 H3 118.0 . . ?
C5 C4 C3 117.5(3) . . ?
C5 C4 C36 121.9(3) . . ?
C3 C4 C36 120.5(3) . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 N1 105.8(3) . . ?
C7 C6 C5 133.2(3) . . ?
N1 C6 C5 120.9(3) . . ?
C6 C7 C8 133.0(3) . . ?
C6 C7 N2 105.4(3) . . ?
C8 C7 N2 121.5(3) . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 117.4(3) . . ?
C8 C9 C40 123.4(3) . . ?
C10 C9 C40 119.2(3) . . ?
C11 C10 C9 124.0(3) . . ?
C11 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
C10 C11 N2 117.9(3) . . ?
C10 C11 P2 123.9(3) . . ?
N2 C11 P2 117.8(2) . . ?
C17 C12 C13 120.3(4) . . ?
C17 C12 P1 123.2(3) . . ?
C13 C12 P1 116.5(4) . . ?
C14 C13 C12 119.3(6) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 122.1(6) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C16 119.9(5) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 119.8(6) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C12 C17 C16 118.6(5) . . ?
C12 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C23 C18 C19 118.5(4) . . ?
C23 C18 P1 124.9(3) . . ?
C19 C18 P1 116.5(3) . . ?
C20 C19 C18 121.0(5) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C21 C20 C19 119.4(5) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 121.3(5) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C23 119.5(5) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C18 C23 C22 120.2(4) . . ?
C18 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C29 C24 C25 119.4(3) . . ?
C29 C24 P2 118.0(3) . . ?
C25 C24 P2 122.6(3) . . ?
C26 C25 C24 120.2(4) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 119.5(4) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C28 C27 C26 121.4(4) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 119.1(4) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C24 C29 C28 120.3(4) . . ?
C24 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C35 C30 C31 118.6(3) . . ?
C35 C30 P2 118.0(3) . . ?
C31 C30 P2 123.3(3) . . ?
C32 C31 C30 120.3(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 120.7(4) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 119.2(3) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 120.3(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C30 120.8(3) . . ?
C34 C35 H35 119.6 . . ?
C30 C35 H35 119.6 . . ?
C38 C36 C39 110.1(4) . . ?
C38 C36 C4 111.5(3) . . ?
C39 C36 C4 111.7(3) . . ?
C38 C36 C37 109.6(3) . . ?
C39 C36 C37 106.5(4) . . ?
C4 C36 C37 107.3(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C40 C43 111.4(5) . . ?
C42 C40 C41 107.7(5) . . ?
C43 C40 C41 108.2(4) . . ?
C42 C40 C9 110.1(3) . . ?
C43 C40 C9 108.5(3) . . ?
C41 C40 C9 111.0(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N3 C44 N4 102.3(3) . . ?
N3 C44 Ag2 120.0(2) . . ?
N4 C44 Ag2 136.9(2) . . ?
C46 C45 N3 117.7(3) . . ?
C46 C45 P3 125.4(3) . . ?
N3 C45 P3 116.7(2) . . ?
C45 C46 C47 123.7(3) . . ?
C45 C46 H46 118.1 . . ?
C47 C46 H46 118.1 . . ?
C48 C47 C46 118.1(3) . . ?
C48 C47 C79 123.4(3) . . ?
C46 C47 C79 118.2(3) . . ?
C47 C48 C49 119.6(3) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C50 C49 N3 105.6(3) . . ?
C50 C49 C48 133.4(3) . . ?
N3 C49 C48 120.9(3) . . ?
C49 C50 N4 105.4(3) . . ?
C49 C50 C51 133.4(3) . . ?
N4 C50 C51 121.2(3) . . ?
C52 C51 C50 120.4(3) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C51 C52 C53 117.5(3) . . ?
C51 C52 C83 120.8(3) . . ?
C53 C52 C83 121.7(3) . . ?
C54 C53 C52 123.9(3) . . ?
C54 C53 H53 118.1 . . ?
C52 C53 H53 118.1 . . ?
C53 C54 N4 118.2(3) . . ?
C53 C54 P4 124.8(2) . . ?
N4 C54 P4 116.7(2) . . ?
C56 C55 C60 118.7(3) . . ?
C56 C55 P3 118.6(3) . . ?
C60 C55 P3 122.5(3) . . ?
C55 C56 C57 120.7(4) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C58 C57 C56 119.9(4) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C59 C58 C57 120.4(4) . . ?
C59 C58 H58 119.8 . . ?
C57 C58 H58 119.8 . . ?
C58 C59 C60 120.0(4) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 C55 120.2(4) . . ?
C59 C60 H60 119.9 . . ?
C55 C60 H60 119.9 . . ?
C66 C61 C62 119.5(4) . . ?
C66 C61 P3 124.2(3) . . ?
C62 C61 P3 116.3(3) . . ?
C63 C62 C61 119.7(4) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C64 C63 C62 120.0(4) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C65 120.7(4) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 H64 119.6 . . ?
C64 C65 C66 119.7(5) . . ?
C64 C65 H65 120.2 . . ?
C66 C65 H65 120.2 . . ?
C61 C66 C65 120.4(4) . . ?
C61 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C72 C67 C68 119.4(3) . . ?
C72 C67 P4 118.2(3) . . ?
C68 C67 P4 122.3(3) . . ?
C69 C68 C67 120.0(3) . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C70 C69 C68 120.3(4) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C69 C70 C71 119.9(3) . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 C72 120.2(4) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
C67 C72 C71 120.2(4) . . ?
C67 C72 H72 119.9 . . ?
C71 C72 H72 119.9 . . ?
C78 C73 C74 118.9(3) . . ?
C78 C73 P4 116.7(3) . . ?
C74 C73 P4 124.4(3) . . ?
C75 C74 C73 119.7(4) . . ?
C75 C74 H74 120.1 . . ?
C73 C74 H74 120.1 . . ?
C76 C75 C74 120.8(4) . . ?
C76 C75 H75 119.6 . . ?
C74 C75 H75 119.6 . . ?
C77 C76 C75 119.6(4) . . ?
C77 C76 H76 120.2 . . ?
C75 C76 H76 120.2 . . ?
C76 C77 C78 120.4(4) . . ?
C76 C77 H77 119.8 . . ?
C78 C77 H77 119.8 . . ?
C73 C78 C77 120.3(4) . . ?
C73 C78 H78 119.9 . . ?
C77 C78 H78 119.9 . . ?
C82 C79 C47 111.1(4) . . ?
C82 C79 C80 110.3(4) . . ?
C47 C79 C80 109.9(3) . . ?
C82 C79 C81 109.2(4) . . ?
C47 C79 C81 107.7(3) . . ?
C80 C79 C81 108.5(4) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C86 C83 C85 107.7(4) . . ?
C86 C83 C52 112.7(3) . . ?
C85 C83 C52 109.5(3) . . ?
C86 C83 C84 109.1(3) . . ?
C85 C83 C84 108.6(3) . . ?
C52 C83 C84 109.2(3) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
F2 C87 F1 106.6(4) . . ?
F2 C87 F3 105.4(4) . . ?
F1 C87 F3 106.0(4) . . ?
F2 C87 S1 113.0(3) . . ?
F1 C87 S1 113.4(3) . . ?
F3 C87 S1 111.8(3) . . ?
O7 C89 N5 125.1(8) . . ?
O7 C89 H89 117.4 . . ?
N5 C89 H89 117.4 . . ?
N5 C90 H90A 109.5 . . ?
N5 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
N5 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N5 C91 H91A 109.5 . . ?
N5 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
N5 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
F4A C88A F5A 97.8(6) . . ?
F4A C88A F6A 113.2(6) . . ?
F5A C88A F6A 108.6(6) . . ?
F4A C88A S2A 111.7(5) . . ?
F5A C88A S2A 111.2(4) . . ?
F6A C88A S2A 113.3(4) . . ?
O5A S2A O6A 115.7(4) . . ?
O5A S2A O4A 118.7(4) . . ?
O6A S2A O4A 110.7(4) . . ?
O5A S2A C88A 103.2(3) . . ?
O6A S2A C88A 102.0(3) . . ?
O4A S2A C88A 103.8(3) . . ?
F5B C88B F6B 128.5(15) . . ?
F5B C88B F4B 104.7(13) . . ?
F6B C88B F4B 107.4(13) . . ?
F5B C88B S2B 113.8(13) . . ?
F6B C88B S2B 102.3(12) . . ?
F4B C88B S2B 95.3(11) . . ?
O6B S2B O5B 119.4(11) . . ?
O6B S2B O4B 108.9(12) . . ?
O5B S2B O4B 114.4(11) . . ?
O6B S2B C88B 103.9(10) . . ?
O5B S2B C88B 111.1(9) . . ?
O4B S2B C88B 96.1(9) . . ?

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
C7 N2 C1 N1 -0.3(3) . . . . ?
C11 N2 C1 N1 179.6(3) . . . . ?
C7 N2 C1 Ag1 -169.1(2) . . . . ?
C11 N2 C1 Ag1 10.8(5) . . . . ?
C6 N1 C1 N2 -0.4(3) . . . . ?
C2 N1 C1 N2 178.5(3) . . . . ?
C6 N1 C1 Ag1 170.5(2) . . . . ?
C2 N1 C1 Ag1 -10.6(4) . . . . ?
C1 N1 C2 C3 177.5(3) . . . . ?
C6 N1 C2 C3 -3.7(5) . . . . ?
C1 N1 C2 P1 -0.3(4) . . . . ?
C6 N1 C2 P1 178.5(2) . . . . ?
C18 P1 C2 C3 93.5(3) . . . . ?
C12 P1 C2 C3 -13.5(4) . . . . ?
Ag1 P1 C2 C3 -169.8(3) . . . . ?
C18 P1 C2 N1 -89.0(3) . . . . ?
C12 P1 C2 N1 164.0(3) . . . . ?
Ag1 P1 C2 N1 7.7(2) . . . . ?
N1 C2 C3 C4 1.2(5) . . . . ?
P1 C2 C3 C4 178.7(3) . . . . ?
C2 C3 C4 C5 1.5(5) . . . . ?
C2 C3 C4 C36 -175.4(3) . . . . ?
C3 C4 C5 C6 -1.6(5) . . . . ?
C36 C4 C5 C6 175.2(3) . . . . ?
C1 N1 C6 C7 0.9(4) . . . . ?
C2 N1 C6 C7 -178.1(3) . . . . ?
C1 N1 C6 C5 -177.4(3) . . . . ?
C2 N1 C6 C5 3.6(5) . . . . ?
C4 C5 C6 C7 -178.7(4) . . . . ?
C4 C5 C6 N1 -0.9(5) . . . . ?
N1 C6 C7 C8 177.1(4) . . . . ?
C5 C6 C7 C8 -4.9(7) . . . . ?
N1 C6 C7 N2 -1.0(3) . . . . ?
C5 C6 C7 N2 177.0(3) . . . . ?
C1 N2 C7 C6 0.8(4) . . . . ?
C11 N2 C7 C6 -179.1(3) . . . . ?
C1 N2 C7 C8 -177.5(3) . . . . ?
C11 N2 C7 C8 2.6(5) . . . . ?
C6 C7 C8 C9 -178.2(4) . . . . ?
N2 C7 C8 C9 -0.4(5) . . . . ?
C7 C8 C9 C10 -2.5(5) . . . . ?
C7 C8 C9 C40 179.4(3) . . . . ?
C8 C9 C10 C11 3.5(5) . . . . ?
C40 C9 C10 C11 -178.3(3) . . . . ?
C9 C10 C11 N2 -1.4(5) . . . . ?
C9 C10 C11 P2 -174.0(3) . . . . ?
C1 N2 C11 C10 178.5(3) . . . . ?
C7 N2 C11 C10 -1.6(4) . . . . ?
C1 N2 C11 P2 -8.5(4) . . . . ?
C7 N2 C11 P2 171.5(2) . . . . ?
C24 P2 C11 C10 -1.7(3) . . . . ?
C30 P2 C11 C10 -109.2(3) . . . . ?
Ag2 P2 C11 C10 119.7(3) . . . . ?
C24 P2 C11 N2 -174.4(2) . . . . ?
C30 P2 C11 N2 78.2(3) . . . . ?
Ag2 P2 C11 N2 -52.9(2) . . . . ?
C18 P1 C12 C17 -32.6(4) . . . . ?
C2 P1 C12 C17 74.8(4) . . . . ?
Ag1 P1 C12 C17 -156.9(2) . . . . ?
C18 P1 C12 C13 147.2(3) . . . . ?
C2 P1 C12 C13 -105.3(3) . . . . ?
Ag1 P1 C12 C13 23.0(5) . . . . ?
C17 C12 C13 C14 -1.3(7) . . . . ?
P1 C12 C13 C14 178.8(4) . . . . ?
C12 C13 C14 C15 0.0(8) . . . . ?
C13 C14 C15 C16 1.3(9) . . . . ?
C14 C15 C16 C17 -1.4(8) . . . . ?
C13 C12 C17 C16 1.1(6) . . . . ?
P1 C12 C17 C16 -179.0(3) . . . . ?
C15 C16 C17 C12 0.2(6) . . . . ?
C12 P1 C18 C23 117.5(4) . . . . ?
C2 P1 C18 C23 11.5(4) . . . . ?
Ag1 P1 C18 C23 -87.4(4) . . . . ?
C12 P1 C18 C19 -66.2(3) . . . . ?
C2 P1 C18 C19 -172.2(3) . . . . ?
Ag1 P1 C18 C19 88.8(3) . . . . ?
C23 C18 C19 C20 -2.3(7) . . . . ?
P1 C18 C19 C20 -178.8(4) . . . . ?
C18 C19 C20 C21 0.7(7) . . . . ?
C19 C20 C21 C22 1.3(8) . . . . ?
C20 C21 C22 C23 -1.8(8) . . . . ?
C19 C18 C23 C22 1.8(7) . . . . ?
P1 C18 C23 C22 178.0(4) . . . . ?
C21 C22 C23 C18 0.2(8) . . . . ?
C11 P2 C24 C29 117.2(3) . . . . ?
C30 P2 C24 C29 -132.7(3) . . . . ?
Ag2 P2 C24 C29 5.5(3) . . . . ?
C11 P2 C24 C25 -62.6(3) . . . . ?
C30 P2 C24 C25 47.4(3) . . . . ?
Ag2 P2 C24 C25 -174.4(2) . . . . ?
C29 C24 C25 C26 -3.7(5) . . . . ?
P2 C24 C25 C26 176.2(3) . . . . ?
C24 C25 C26 C27 1.5(6) . . . . ?
C25 C26 C27 C28 1.5(6) . . . . ?
C26 C27 C28 C29 -2.2(6) . . . . ?
C25 C24 C29 C28 2.9(5) . . . . ?
P2 C24 C29 C28 -177.0(3) . . . . ?
C27 C28 C29 C24 0.0(6) . . . . ?
C24 P2 C30 C35 45.5(3) . . . . ?
C11 P2 C30 C35 153.4(3) . . . . ?
Ag2 P2 C30 C35 -88.7(3) . . . . ?
C24 P2 C30 C31 -138.9(3) . . . . ?
C11 P2 C30 C31 -30.9(3) . . . . ?
Ag2 P2 C30 C31 87.0(3) . . . . ?
C35 C30 C31 C32 2.8(5) . . . . ?
P2 C30 C31 C32 -172.8(3) . . . . ?
C30 C31 C32 C33 -0.4(6) . . . . ?
C31 C32 C33 C34 -1.9(6) . . . . ?
C32 C33 C34 C35 1.8(6) . . . . ?
C33 C34 C35 C30 0.7(6) . . . . ?
C31 C30 C35 C34 -3.0(5) . . . . ?
P2 C30 C35 C34 172.9(3) . . . . ?
C5 C4 C36 C38 154.5(4) . . . . ?
C3 C4 C36 C38 -28.8(5) . . . . ?
C5 C4 C36 C39 30.9(5) . . . . ?
C3 C4 C36 C39 -152.4(4) . . . . ?
C5 C4 C36 C37 -85.5(4) . . . . ?
C3 C4 C36 C37 91.2(4) . . . . ?
C8 C9 C40 C42 -136.3(5) . . . . ?
C10 C9 C40 C42 45.7(6) . . . . ?
C8 C9 C40 C43 101.6(5) . . . . ?
C10 C9 C40 C43 -76.5(5) . . . . ?
C8 C9 C40 C41 -17.1(5) . . . . ?
C10 C9 C40 C41 164.9(4) . . . . ?
C49 N3 C44 N4 -0.7(4) . . . . ?
C45 N3 C44 N4 176.8(3) . . . . ?
C49 N3 C44 Ag2 170.6(2) . . . . ?
C45 N3 C44 Ag2 -11.9(4) . . . . ?
C54 N4 C44 N3 -175.9(3) . . . . ?
C50 N4 C44 N3 0.7(4) . . . . ?
C54 N4 C44 Ag2 15.2(5) . . . . ?
C50 N4 C44 Ag2 -168.2(3) . . . . ?
C44 N3 C45 C46 -177.9(3) . . . . ?
C49 N3 C45 C46 -0.5(5) . . . . ?
C44 N3 C45 P3 -2.1(4) . . . . ?
C49 N3 C45 P3 175.3(2) . . . . ?
C61 P3 C45 C46 86.8(3) . . . . ?
C55 P3 C45 C46 -19.3(3) . . . . ?
Ag2 P3 C45 C46 -173.7(3) . . . . ?
C61 P3 C45 N3 -88.5(3) . . . . ?
C55 P3 C45 N3 165.4(3) . . . . ?
Ag2 P3 C45 N3 11.0(3) . . . . ?
N3 C45 C46 C47 1.6(5) . . . . ?
P3 C45 C46 C47 -173.7(3) . . . . ?
C45 C46 C47 C48 -1.5(6) . . . . ?
C45 C46 C47 C79 172.3(4) . . . . ?
C46 C47 C48 C49 0.2(6) . . . . ?
C79 C47 C48 C49 -173.3(4) . . . . ?
C44 N3 C49 C50 0.5(4) . . . . ?
C45 N3 C49 C50 -177.2(3) . . . . ?
C44 N3 C49 C48 176.9(3) . . . . ?
C45 N3 C49 C48 -0.8(5) . . . . ?
C47 C48 C49 C50 176.2(4) . . . . ?
C47 C48 C49 N3 0.9(6) . . . . ?
N3 C49 C50 N4 -0.1(4) . . . . ?
C48 C49 C50 N4 -175.9(4) . . . . ?
N3 C49 C50 C51 178.0(4) . . . . ?
C48 C49 C50 C51 2.2(7) . . . . ?
C44 N4 C50 C49 -0.4(4) . . . . ?
C54 N4 C50 C49 176.5(3) . . . . ?
C44 N4 C50 C51 -178.7(3) . . . . ?
C54 N4 C50 C51 -1.8(5) . . . . ?
C49 C50 C51 C52 -177.2(4) . . . . ?
N4 C50 C51 C52 0.6(5) . . . . ?
C50 C51 C52 C53 0.3(5) . . . . ?
C50 C51 C52 C83 -179.9(3) . . . . ?
C51 C52 C53 C54 0.0(5) . . . . ?
C83 C52 C53 C54 -179.8(3) . . . . ?
C52 C53 C54 N4 -1.2(5) . . . . ?
C52 C53 C54 P4 -175.4(3) . . . . ?
C44 N4 C54 C53 178.5(3) . . . . ?
C50 N4 C54 C53 2.1(4) . . . . ?
C44 N4 C54 P4 -6.9(4) . . . . ?
C50 N4 C54 P4 176.7(2) . . . . ?
C67 P4 C54 C53 -5.7(3) . . . . ?
C73 P4 C54 C53 -114.7(3) . . . . ?
Ag1 P4 C54 C53 118.0(3) . . . . ?
C67 P4 C54 N4 -179.9(2) . . . . ?
C73 P4 C54 N4 71.1(3) . . . . ?
Ag1 P4 C54 N4 -56.2(2) . . . . ?
C61 P3 C55 C56 168.4(3) . . . . ?
C45 P3 C55 C56 -87.2(3) . . . . ?
Ag2 P3 C55 C56 33.8(4) . . . . ?
C61 P3 C55 C60 -16.1(3) . . . . ?
C45 P3 C55 C60 88.3(3) . . . . ?
Ag2 P3 C55 C60 -150.7(2) . . . . ?
C60 C55 C56 C57 -3.1(6) . . . . ?
P3 C55 C56 C57 172.6(3) . . . . ?
C55 C56 C57 C58 2.4(7) . . . . ?
C56 C57 C58 C59 0.0(7) . . . . ?
C57 C58 C59 C60 -1.7(6) . . . . ?
C58 C59 C60 C55 0.9(6) . . . . ?
C56 C55 C60 C59 1.4(6) . . . . ?
P3 C55 C60 C59 -174.0(3) . . . . ?
C55 P3 C61 C66 108.7(3) . . . . ?
C45 P3 C61 C66 5.7(3) . . . . ?
Ag2 P3 C61 C66 -92.4(3) . . . . ?
C55 P3 C61 C62 -73.7(3) . . . . ?
C45 P3 C61 C62 -176.7(3) . . . . ?
Ag2 P3 C61 C62 85.1(3) . . . . ?
C66 C61 C62 C63 0.8(5) . . . . ?
P3 C61 C62 C63 -176.9(3) . . . . ?
C61 C62 C63 C64 -0.3(6) . . . . ?
C62 C63 C64 C65 -0.6(6) . . . . ?
C63 C64 C65 C66 0.9(6) . . . . ?
C62 C61 C66 C65 -0.5(6) . . . . ?
P3 C61 C66 C65 177.0(3) . . . . ?
C64 C65 C66 C61 -0.4(6) . . . . ?
C54 P4 C67 C72 117.5(3) . . . . ?
C73 P4 C67 C72 -132.8(3) . . . . ?
Ag1 P4 C67 C72 6.4(3) . . . . ?
C54 P4 C67 C68 -66.0(3) . . . . ?
C73 P4 C67 C68 43.8(3) . . . . ?
Ag1 P4 C67 C68 -177.1(2) . . . . ?
C72 C67 C68 C69 -1.1(5) . . . . ?
P4 C67 C68 C69 -177.6(3) . . . . ?
C67 C68 C69 C70 0.3(5) . . . . ?
C68 C69 C70 C71 0.4(6) . . . . ?
C69 C70 C71 C72 -0.1(6) . . . . ?
C68 C67 C72 C71 1.4(5) . . . . ?
P4 C67 C72 C71 178.1(3) . . . . ?
C70 C71 C72 C67 -0.8(6) . . . . ?
C67 P4 C73 C78 64.1(3) . . . . ?
C54 P4 C73 C78 174.0(3) . . . . ?
Ag1 P4 C73 C78 -73.4(3) . . . . ?
C67 P4 C73 C74 -118.1(3) . . . . ?
C54 P4 C73 C74 -8.2(3) . . . . ?
Ag1 P4 C73 C74 104.4(3) . . . . ?
C78 C73 C74 C75 4.4(6) . . . . ?
P4 C73 C74 C75 -173.4(3) . . . . ?
C73 C74 C75 C76 0.2(6) . . . . ?
C74 C75 C76 C77 -4.3(7) . . . . ?
C75 C76 C77 C78 3.8(7) . . . . ?
C74 C73 C78 C77 -4.9(6) . . . . ?
P4 C73 C78 C77 173.0(3) . . . . ?
C76 C77 C78 C73 0.8(7) . . . . ?
C48 C47 C79 C82 -6.7(6) . . . . ?
C46 C47 C79 C82 179.8(4) . . . . ?
C48 C47 C79 C80 -129.2(4) . . . . ?
C46 C47 C79 C80 57.3(5) . . . . ?
C48 C47 C79 C81 112.8(4) . . . . ?
C46 C47 C79 C81 -60.7(5) . . . . ?
C51 C52 C83 C86 -178.5(4) . . . . ?
C53 C52 C83 C86 1.3(5) . . . . ?
C51 C52 C83 C85 -58.7(5) . . . . ?
C53 C52 C83 C85 121.2(4) . . . . ?
C51 C52 C83 C84 60.1(4) . . . . ?
C53 C52 C83 C84 -120.1(4) . . . . ?
O3 S1 C87 F2 175.3(4) . . . . ?
O1 S1 C87 F2 -64.8(4) . . . . ?
O2 S1 C87 F2 55.1(4) . . . . ?
O3 S1 C87 F1 -63.3(4) . . . . ?
O1 S1 C87 F1 56.6(4) . . . . ?
O2 S1 C87 F1 176.6(3) . . . . ?
O3 S1 C87 F3 56.6(4) . . . . ?
O1 S1 C87 F3 176.5(3) . . . . ?
O2 S1 C87 F3 -63.6(4) . . . . ?
C90 N5 C89 O7 -176.7(6) . . . . ?
C91 N5 C89 O7 4.5(10) . . . . ?
F4A C88A S2A O5A -50.3(6) . . . . ?
F5A C88A S2A O5A 57.8(6) . . . . ?
F6A C88A S2A O5A -179.6(5) . . . . ?
F4A C88A S2A O6A -170.7(5) . . . . ?
F5A C88A S2A O6A -62.6(5) . . . . ?
F6A C88A S2A O6A 60.0(5) . . . . ?
F4A C88A S2A O4A 74.2(5) . . . . ?
F5A C88A S2A O4A -177.7(5) . . . . ?
F6A C88A S2A O4A -55.1(5) . . . . ?
F5B C88B S2B O6B -171.6(13) . . . . ?
F6B C88B S2B O6B -29.3(13) . . . . ?
F4B C88B S2B O6B 79.7(12) . . . . ?
F5B C88B S2B O5B 58.7(14) . . . . ?
F6B C88B S2B O5B -159.0(11) . . . . ?
F4B C88B S2B O5B -49.9(12) . . . . ?
F5B C88B S2B O4B -60.4(13) . . . . ?
F6B C88B S2B O4B 81.9(12) . . . . ?
F4B C88B S2B O4B -169.0(11) . . . . ?

_refine_diff_density_max         1.693
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.091

_shelxl_version_number           2014/5

####################################################################### 
# 
# 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_3_Cu2L2
_database_code_depnum_ccdc_archive 'CCDC 1920383'
loop_
_audit_author_name
_audit_author_address
'Rong Shang' 'Hiroshima University'
_audit_update_record             
;
2019-06-01 deposited with the CCDC.	2019-07-09 downloaded from the CCDC.
;

#data_20171216_z_0m_a

_audit_creation_method           SHELXL-2014/5
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C97 H106 Cl0 Cu2 F6 N5 O8.50 P4 S2'
_chemical_formula_weight         1906.94

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.0789(17)
_cell_length_b                   20.410(3)
_cell_length_c                   34.694(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.526(2)
_cell_angle_gamma                90
_cell_volume                     9252(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9990
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      26.83

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_F_000             3980
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.071
_exptl_absorpt_coefficient_mu    0.645
_shelx_estimated_absorpt_T_min   0.885
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48648
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.851
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             18706
_reflns_number_gt                14939
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0514P)²+6.8040P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18706
_refine_ls_number_parameters     1162
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1242
_refine_ls_wR_factor_gt          0.1143
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.44164(2) 0.74798(2) 0.64576(2) 0.01580(8) Uani 1 1 d . . . A 1
Cu2 Cu 0.34220(2) 0.75718(2) 0.58216(2) 0.01719(8) Uani 1 1 d . . . A 1
S1 S 0.12151(5) 0.95935(3) 0.83347(2) 0.02777(15) Uani 1 1 d . . . B 1
S2 S 0.22984(5) 0.16665(3) 0.64123(2) 0.02881(16) Uani 1 1 d . . . C 1
P1 P 0.34696(5) 0.79299(3) 0.69359(2) 0.01388(13) Uani 1 1 d . . . A 1
P2 P 0.40310(5) 0.66609(3) 0.55228(2) 0.01436(13) Uani 1 1 d . . . A 1
P3 P 0.17051(5) 0.76955(3) 0.55578(2) 0.01641(13) Uani 1 1 d . . . A 1
P4 P 0.56168(4) 0.81315(3) 0.61889(2) 0.01437(13) Uani 1 1 d . . . A 1
F1 F -0.02209(16) 0.87035(12) 0.82558(7) 0.0682(7) Uani 1 1 d . . . B 1
F2 F 0.0091(2) 0.92149(16) 0.77364(7) 0.1000(10) Uani 1 1 d . . . B 1
F3 F 0.11142(19) 0.84826(12) 0.79576(9) 0.0873(9) Uani 1 1 d . . . B 1
F4 F 0.23596(17) 0.28015(10) 0.67577(6) 0.0549(5) Uani 1 1 d . . . C 1
F5 F 0.33067(16) 0.27392(10) 0.62639(6) 0.0534(5) Uani 1 1 d . . . C 1
F6 F 0.16554(17) 0.28281(9) 0.61900(7) 0.0615(6) Uani 1 1 d . . . C 1
O1 O 0.04351(19) 1.00616(11) 0.84066(7) 0.0496(6) Uani 1 1 d . . . B 1
O2 O 0.1615(2) 0.92509(12) 0.86626(7) 0.0602(7) Uani 1 1 d . . . B 1
O3 O 0.19640(18) 0.98063(12) 0.80747(8) 0.0539(6) Uani 1 1 d . . . B 1
O4 O 0.31393(17) 0.14764(10) 0.66678(7) 0.0437(6) Uani 1 1 d . . . C 1
O5 O 0.12953(17) 0.15643(11) 0.65535(7) 0.0468(6) Uani 1 1 d . . . C 1
O6 O 0.24217(18) 0.14929(11) 0.60132(7) 0.0448(6) Uani 1 1 d . . . C 1
O7 O 0.34930(18) 0.48201(11) 0.68569(7) 0.0452(6) Uani 1 1 d . . . D 1
O8 O 0.53335(14) 0.67961(8) 0.67943(5) 0.0231(4) Uani 1 1 d . . . A 1
N1 N 0.24862(14) 0.68561(9) 0.66219(5) 0.0136(4) Uani 1 1 d . . . A 1
N2 N 0.28175(14) 0.63169(9) 0.61119(5) 0.0131(4) Uani 1 1 d . . . A 1
N3 N 0.25396(14) 0.88553(9) 0.57912(5) 0.0141(4) Uani 1 1 d . . . A 1
N4 N 0.40975(14) 0.90256(9) 0.59734(5) 0.0134(4) Uani 1 1 d . . . A 1
N5 N 0.59043(17) 0.59244(11) 0.71427(6) 0.0250(5) Uani 1 1 d . . . A 1
C1 C 0.30971(18) 0.68877(11) 0.63046(6) 0.0145(5) Uani 1 1 d . . . A 1
C2 C 0.24948(18) 0.72889(11) 0.69367(7) 0.0158(5) Uani 1 1 d . . . A 1
C3 C 0.18524(18) 0.71695(12) 0.72243(7) 0.0182(5) Uani 1 1 d . . . A 1
H3 H 0.1864 0.7463 0.7437 0.022 Uiso 1 1 calc R U . A 1
C4 C 0.11559(18) 0.66260(12) 0.72265(7) 0.0182(5) Uani 1 1 d . . . A 1
C5 C 0.11810(18) 0.61983(11) 0.69237(7) 0.0174(5) Uani 1 1 d . . . A 1
H5 H 0.0742 0.5827 0.6915 0.021 Uiso 1 1 calc R U . A 1
C6 C 0.18539(18) 0.63040(11) 0.66238(7) 0.0157(5) Uani 1 1 d . . . A 1
C7 C 0.20697(18) 0.59529(11) 0.62954(7) 0.0156(5) Uani 1 1 d . . . A 1
C8 C 0.16778(19) 0.53638(11) 0.61327(7) 0.0192(5) Uani 1 1 d . . . A 1
H8 H 0.1160 0.5128 0.6258 0.023 Uiso 1 1 calc R U . A 1
C9 C 0.2046(2) 0.51336(12) 0.57947(7) 0.0212(5) Uani 1 1 d . . . A 1
C10 C 0.28045(19) 0.55200(11) 0.56168(7) 0.0185(5) Uani 1 1 d . . . A 1
H10 H 0.3080 0.5359 0.5386 0.022 Uiso 1 1 calc R U . A 1
C11 C 0.31548(18) 0.61018(11) 0.57561(7) 0.0153(5) Uani 1 1 d . . . A 1
C12 C 0.27511(18) 0.86863(11) 0.68613(6) 0.0151(5) Uani 1 1 d . . . A 1
C13 C 0.33304(19) 0.92604(12) 0.68395(7) 0.0196(5) Uani 1 1 d . . . A 1
H13 H 0.4056 0.9235 0.6839 0.023 Uiso 1 1 calc R U . A 1
C14 C 0.2852(2) 0.98679(12) 0.68185(7) 0.0228(5) Uani 1 1 d . . . A 1
H14 H 0.3250 1.0256 0.6804 0.027 Uiso 1 1 calc R U . A 1
C15 C 0.1798(2) 0.99082(13) 0.68182(7) 0.0252(6) Uani 1 1 d . . . A 1
H15 H 0.1470 1.0323 0.6802 0.030 Uiso 1 1 calc R U . A 1
C16 C 0.1220(2) 0.93440(13) 0.68417(8) 0.0268(6) Uani 1 1 d . . . A 1
H16 H 0.0495 0.9373 0.6844 0.032 Uiso 1 1 calc R U . A 1
C17 C 0.16921(19) 0.87344(12) 0.68625(7) 0.0227(5) Uani 1 1 d . . . A 1
H17 H 0.1289 0.8349 0.6878 0.027 Uiso 1 1 calc R U . A 1
C18 C 0.38555(18) 0.79861(11) 0.74483(7) 0.0161(5) Uani 1 1 d . . . A 1
C19 C 0.34226(19) 0.84349(12) 0.76963(7) 0.0204(5) Uani 1 1 d . . . A 1
H19 H 0.2917 0.8734 0.7600 0.024 Uiso 1 1 calc R U . A 1
C20 C 0.3730(2) 0.84442(13) 0.80832(7) 0.0247(6) Uani 1 1 d . . . A 1
H20 H 0.3425 0.8745 0.8253 0.030 Uiso 1 1 calc R U . A 1
C21 C 0.4481(2) 0.80168(13) 0.82250(7) 0.0258(6) Uani 1 1 d . . . A 1
H21 H 0.4691 0.8027 0.8491 0.031 Uiso 1 1 calc R U . A 1
C22 C 0.4925(2) 0.75747(13) 0.79799(8) 0.0244(6) Uani 1 1 d . . . A 1
H22 H 0.5440 0.7283 0.8077 0.029 Uiso 1 1 calc R U . A 1
C23 C 0.4616(2) 0.75596(12) 0.75930(7) 0.0208(5) Uani 1 1 d . . . A 1
H23 H 0.4923 0.7257 0.7425 0.025 Uiso 1 1 calc R U . A 1
C24 C 0.37300(19) 0.65702(11) 0.50076(7) 0.0185(5) Uani 1 1 d . . . A 1
C25 C 0.2788(2) 0.63626(12) 0.48467(7) 0.0211(5) Uani 1 1 d . . . A 1
H25 H 0.2264 0.6227 0.5010 0.025 Uiso 1 1 calc R U . A 1
C26 C 0.2611(2) 0.63524(13) 0.44491(8) 0.0285(6) Uani 1 1 d . . . A 1
H26 H 0.1968 0.6210 0.4342 0.034 Uiso 1 1 calc R U . A 1
C27 C 0.3372(2) 0.65501(15) 0.42100(8) 0.0335(7) Uani 1 1 d . . . A 1
H27 H 0.3255 0.6534 0.3938 0.040 Uiso 1 1 calc R U . A 1
C28 C 0.4300(3) 0.67696(16) 0.43644(8) 0.0368(7) Uani 1 1 d . . . A 1
H28 H 0.4814 0.6912 0.4198 0.044 Uiso 1 1 calc R U . A 1
C29 C 0.4488(2) 0.67839(14) 0.47618(7) 0.0270(6) Uani 1 1 d . . . A 1
H29 H 0.5126 0.6938 0.4867 0.032 Uiso 1 1 calc R U . A 1
C30 C 0.52014(18) 0.61717(11) 0.56046(7) 0.0175(5) Uani 1 1 d . . . A 1
C31 C 0.5472(2) 0.56718(14) 0.53560(8) 0.0285(6) Uani 1 1 d . . . A 1
H31 H 0.5114 0.5620 0.5114 0.034 Uiso 1 1 calc R U . A 1
C32 C 0.6267(2) 0.52497(15) 0.54625(9) 0.0368(7) Uani 1 1 d . . . A 1
H32 H 0.6446 0.4908 0.5292 0.044 Uiso 1 1 calc R U . A 1
C33 C 0.6803(2) 0.53182(14) 0.58130(8) 0.0296(6) Uani 1 1 d . . . A 1
H33 H 0.7349 0.5028 0.5883 0.036 Uiso 1 1 calc R U . A 1
C34 C 0.6533(2) 0.58142(13) 0.60602(8) 0.0252(6) Uani 1 1 d . . . A 1
H34 H 0.6889 0.5863 0.6303 0.030 Uiso 1 1 calc R U . A 1
C35 C 0.57424(19) 0.62414(12) 0.59535(7) 0.0214(5) Uani 1 1 d . . . A 1
H35 H 0.5571 0.6586 0.6123 0.026 Uiso 1 1 calc R U . A 1
C36 C 0.0433(2) 0.65592(13) 0.75576(7) 0.0228(5) Uani 1 1 d . . . A 1
C37 C -0.0318(2) 0.71388(15) 0.75440(9) 0.0350(7) Uani 1 1 d . . . A 1
H37A H -0.0775 0.7105 0.7759 0.052 Uiso 1 1 calc R U . A 1
H37B H -0.0723 0.7130 0.7300 0.052 Uiso 1 1 calc R U . A 1
H37C H 0.0066 0.7551 0.7564 0.052 Uiso 1 1 calc R U . A 1
C38 C 0.1047(2) 0.65679(17) 0.79445(8) 0.0367(7) Uani 1 1 d . . . A 1
H38A H 0.0579 0.6520 0.8156 0.055 Uiso 1 1 calc R U . A 1
H38B H 0.1416 0.6984 0.7972 0.055 Uiso 1 1 calc R U . A 1
H38C H 0.1537 0.6205 0.7953 0.055 Uiso 1 1 calc R U . A 1
C39 C -0.0190(3) 0.59255(16) 0.75261(9) 0.0409(8) Uani 1 1 d . . . A 1
H39A H -0.0675 0.5911 0.7733 0.061 Uiso 1 1 calc R U . A 1
H39B H 0.0272 0.5548 0.7549 0.061 Uiso 1 1 calc R U . A 1
H39C H -0.0567 0.5912 0.7276 0.061 Uiso 1 1 calc R U . A 1
C40 C 0.1646(2) 0.45151(13) 0.55876(8) 0.0296(6) Uani 1 1 d . . . A 1
C41 C 0.0803(3) 0.41875(15) 0.58105(11) 0.0476(9) Uani 1 1 d . . . A 1
H41A H 0.0545 0.3804 0.5667 0.071 Uiso 1 1 calc R U . A 1
H41B H 0.0243 0.4499 0.5843 0.071 Uiso 1 1 calc R U . A 1
H41C H 0.1082 0.4050 0.6065 0.071 Uiso 1 1 calc R U . A 1
C42 C 0.2520(3) 0.40259(14) 0.55395(10) 0.0400(8) Uani 1 1 d . . . A 1
H42A H 0.2261 0.3643 0.5396 0.060 Uiso 1 1 calc R U . A 1
H42B H 0.2793 0.3888 0.5794 0.060 Uiso 1 1 calc R U . A 1
H42C H 0.3064 0.4234 0.5398 0.060 Uiso 1 1 calc R U . A 1
C43 C 0.1224(3) 0.47154(17) 0.51846(10) 0.0510(9) Uani 1 1 d . . . A 1
H43A H 0.0943 0.4329 0.5050 0.076 Uiso 1 1 calc R U . A 1
H43B H 0.1776 0.4902 0.5038 0.076 Uiso 1 1 calc R U . A 1
H43C H 0.0682 0.5043 0.5210 0.076 Uiso 1 1 calc R U . A 1
C44 C 0.34488(17) 0.85263(11) 0.58646(6) 0.0147(5) Uani 1 1 d . . . A 1
C45 C 0.16067(18) 0.85691(11) 0.56756(7) 0.0159(5) Uani 1 1 d . . . A 1
C46 C 0.07678(18) 0.89602(12) 0.56406(7) 0.0181(5) Uani 1 1 d . . . A 1
H46 H 0.0131 0.8767 0.5564 0.022 Uiso 1 1 calc R U . A 1
C47 C 0.07974(18) 0.96515(12) 0.57141(7) 0.0174(5) Uani 1 1 d . . . A 1
C48 C 0.17340(18) 0.99261(11) 0.58043(7) 0.0175(5) Uani 1 1 d . . . A 1
H48 H 0.1787 1.0386 0.5842 0.021 Uiso 1 1 calc R U . A 1
C49 C 0.26193(18) 0.95334(11) 0.58411(7) 0.0163(5) Uani 1 1 d . . . A 1
C50 C 0.36339(18) 0.96465(11) 0.59530(7) 0.0165(5) Uani 1 1 d . . . A 1
C51 C 0.41874(18) 1.02168(11) 0.60526(7) 0.0178(5) Uani 1 1 d . . . A 1
H51 H 0.3869 1.0634 0.6027 0.021 Uiso 1 1 calc R U . A 1
C52 C 0.51867(18) 1.01716(11) 0.61861(7) 0.0183(5) Uani 1 1 d . . . A 1
C53 C 0.56158(18) 0.95247(12) 0.62240(7) 0.0180(5) Uani 1 1 d . . . A 1
H53 H 0.6296 0.9486 0.6329 0.022 Uiso 1 1 calc R U . A 1
C54 C 0.51126(17) 0.89668(11) 0.61196(7) 0.0151(5) Uani 1 1 d . . . A 1
C55 C 0.06624(18) 0.72970(12) 0.57979(7) 0.0194(5) Uani 1 1 d . . . A 1
C56 C 0.0249(2) 0.75493(13) 0.61301(8) 0.0256(6) Uani 1 1 d . . . A 1
H56 H 0.0448 0.7973 0.6219 0.031 Uiso 1 1 calc R U . A 1
C57 C -0.0450(2) 0.71892(15) 0.63324(8) 0.0321(6) Uani 1 1 d . . . A 1
H57 H -0.0730 0.7367 0.6558 0.039 Uiso 1 1 calc R U . A 1
C58 C -0.0740(2) 0.65715(15) 0.62064(9) 0.0340(7) Uani 1 1 d . . . A 1
H58 H -0.1214 0.6324 0.6347 0.041 Uiso 1 1 calc R U . A 1
C59 C -0.0342(2) 0.63138(14) 0.58764(9) 0.0327(7) Uani 1 1 d . . . A 1
H59 H -0.0549 0.5891 0.5788 0.039 Uiso 1 1 calc R U . A 1
C60 C 0.0359(2) 0.66723(13) 0.56738(8) 0.0253(6) Uani 1 1 d . . . A 1
H60 H 0.0635 0.6491 0.5449 0.030 Uiso 1 1 calc R U . A 1
C61 C 0.1292(2) 0.77182(12) 0.50466(7) 0.0244(6) Uani 1 1 d . . . A 1
C62 C 0.0284(3) 0.76245(14) 0.49148(9) 0.0368(7) Uani 1 1 d . . . A 1
H62 H -0.0228 0.7540 0.5094 0.044 Uiso 1 1 calc R U . A 1
C63 C 0.0018(4) 0.76537(16) 0.45237(10) 0.0571(11) Uani 1 1 d . . . A 1
H63 H -0.0672 0.7587 0.4436 0.069 Uiso 1 1 calc R U . A 1
C64 C 0.0754(4) 0.77787(16) 0.42637(10) 0.0609(13) Uani 1 1 d . . . A 1
H64 H 0.0571 0.7792 0.3996 0.073 Uiso 1 1 calc R U . A 1
C65 C 0.1758(4) 0.78856(17) 0.43867(10) 0.0558(11) Uani 1 1 d . . . A 1
H65 H 0.2260 0.7981 0.4205 0.067 Uiso 1 1 calc R U . A 1
C66 C 0.2032(3) 0.78522(14) 0.47823(9) 0.0370(7) Uani 1 1 d . . . A 1
H66 H 0.2722 0.7921 0.4869 0.044 Uiso 1 1 calc R U . A 1
C67 C 0.67373(19) 0.82853(12) 0.65097(7) 0.0202(5) Uani 1 1 d . . . A 1
C68 C 0.7643(2) 0.85555(13) 0.63789(9) 0.0288(6) Uani 1 1 d . . . A 1
H68 H 0.7699 0.8650 0.6113 0.035 Uiso 1 1 calc R U . A 1
C69 C 0.8455(2) 0.86850(15) 0.66355(10) 0.0378(7) Uani 1 1 d . . . A 1
H69 H 0.9063 0.8877 0.6546 0.045 Uiso 1 1 calc R U . A 1
C70 C 0.8384(3) 0.85356(16) 0.70207(11) 0.0446(9) Uani 1 1 d . . . A 1
H70 H 0.8944 0.8626 0.7196 0.054 Uiso 1 1 calc R U . A 1
C71 C 0.7513(3) 0.82577(16) 0.71529(10) 0.0436(8) Uani 1 1 d . . . A 1
H71 H 0.7475 0.8150 0.7418 0.052 Uiso 1 1 calc R U . A 1
C72 C 0.6680(2) 0.81328(14) 0.68967(8) 0.0302(6) Uani 1 1 d . . . A 1
H72 H 0.6073 0.7943 0.6989 0.036 Uiso 1 1 calc R U . A 1
C73 C 0.61892(19) 0.79713(12) 0.57246(7) 0.0202(5) Uani 1 1 d . . . A 1
C74 C 0.5860(2) 0.82889(14) 0.53904(8) 0.0274(6) Uani 1 1 d . . . A 1
H74 H 0.5316 0.8596 0.5398 0.033 Uiso 1 1 calc R U . A 1
C75 C 0.6316(3) 0.81639(16) 0.50431(9) 0.0385(7) Uani 1 1 d . . . A 1
H75 H 0.6087 0.8388 0.4815 0.046 Uiso 1 1 calc R U . A 1
C76 C 0.7100(3) 0.77132(16) 0.50305(9) 0.0409(8) Uani 1 1 d . . . A 1
H76 H 0.7414 0.7628 0.4794 0.049 Uiso 1 1 calc R U . A 1
C77 C 0.7429(2) 0.73881(15) 0.53592(10) 0.0393(8) Uani 1 1 d . . . A 1
H77 H 0.7962 0.7074 0.5348 0.047 Uiso 1 1 calc R U . A 1
C78 C 0.6983(2) 0.75172(13) 0.57092(9) 0.0288(6) Uani 1 1 d . . . A 1
H78 H 0.7221 0.7296 0.5937 0.035 Uiso 1 1 calc R U . A 1
C79 C -0.01714(19) 1.00789(12) 0.57072(7) 0.0211(5) Uani 1 1 d . . . A 1
C80 C -0.0284(2) 1.03822(15) 0.61082(8) 0.0310(6) Uani 1 1 d . . . A 1
H80A H -0.0889 1.0665 0.6104 0.047 Uiso 1 1 calc R U . A 1
H80B H 0.0327 1.0642 0.6178 0.047 Uiso 1 1 calc R U . A 1
H80C H -0.0360 1.0033 0.6298 0.047 Uiso 1 1 calc R U . A 1
C81 C -0.1135(2) 0.96736(14) 0.56076(9) 0.0306(6) Uani 1 1 d . . . A 1
H81A H -0.1741 0.9955 0.5617 0.046 Uiso 1 1 calc R U . A 1
H81B H -0.1189 0.9317 0.5795 0.046 Uiso 1 1 calc R U . A 1
H81C H -0.1093 0.9490 0.5348 0.046 Uiso 1 1 calc R U . A 1
C82 C -0.0086(2) 1.06329(13) 0.54127(8) 0.0301(6) Uani 1 1 d . . . A 1
H82A H -0.0701 1.0907 0.5414 0.045 Uiso 1 1 calc R U . A 1
H82B H -0.0019 1.0446 0.5155 0.045 Uiso 1 1 calc R U . A 1
H82C H 0.0517 1.0901 0.5481 0.045 Uiso 1 1 calc R U . A 1
C83 C 0.58032(19) 1.07711(12) 0.63267(8) 0.0219(5) Uani 1 1 d . . . A 1
C84 C 0.5656(2) 1.08490(14) 0.67621(8) 0.0332(7) Uani 1 1 d . . . A 1
H84A H 0.6076 1.1214 0.6862 0.050 Uiso 1 1 calc R U . A 1
H84B H 0.5864 1.0444 0.6896 0.050 Uiso 1 1 calc R U . A 1
H84C H 0.4934 1.0938 0.6805 0.050 Uiso 1 1 calc R U . A 1
C85 C 0.5428(2) 1.13972(13) 0.61206(9) 0.0308(6) Uani 1 1 d . . . A 1
H85A H 0.5858 1.1767 0.6206 0.046 Uiso 1 1 calc R U . A 1
H85B H 0.4717 1.1483 0.6183 0.046 Uiso 1 1 calc R U . A 1
H85C H 0.5471 1.1341 0.5841 0.046 Uiso 1 1 calc R U . A 1
C86 C 0.6948(2) 1.06872(14) 0.62612(10) 0.0335(7) Uani 1 1 d . . . A 1
H86A H 0.7314 1.1086 0.6342 0.050 Uiso 1 1 calc R U . A 1
H86B H 0.7046 1.0607 0.5987 0.050 Uiso 1 1 calc R U . A 1
H86C H 0.7214 1.0315 0.6413 0.050 Uiso 1 1 calc R U . A 1
C87 C 0.5232(2) 0.62257(12) 0.69123(7) 0.0214(5) Uani 1 1 d . . . A 1
H87 H 0.4631 0.5993 0.6831 0.026 Uiso 1 1 calc R U . A 1
C88 C 0.6856(2) 0.62392(15) 0.72753(10) 0.0413(8) Uani 1 1 d . . . A 1
H88A H 0.7435 0.5956 0.7218 0.062 Uiso 1 1 calc R U . A 1
H88B H 0.6847 0.6313 0.7554 0.062 Uiso 1 1 calc R U . A 1
H88C H 0.6925 0.6660 0.7143 0.062 Uiso 1 1 calc R U . A 1
C89 C 0.5747(2) 0.52543(14) 0.72782(10) 0.0387(7) Uani 1 1 d . . . A 1
H89A H 0.5756 0.5250 0.7561 0.058 Uiso 1 1 calc R U . A 1
H89B H 0.6295 0.4972 0.7189 0.058 Uiso 1 1 calc R U . A 1
H89C H 0.5084 0.5092 0.7175 0.058 Uiso 1 1 calc R U . A 1
C90 C 0.0528(3) 0.89605(18) 0.80641(10) 0.0442(8) Uani 1 1 d . . . B 1
C91 C 0.2409(2) 0.25533(14) 0.64067(9) 0.0344(7) Uani 1 1 d . . . C 1
C92 C 0.2677(3) 0.4990(2) 0.74482(12) 0.0641(11) Uani 1 1 d . . . D 1
H92A H 0.2052 0.4900 0.7585 0.096 Uiso 1 1 calc R U . D 1
H92B H 0.2723 0.5461 0.7396 0.096 Uiso 1 1 calc R U . D 1
H92C H 0.3275 0.4852 0.7608 0.096 Uiso 1 1 calc R U . D 1
C93 C 0.2650(3) 0.4629(2) 0.70821(11) 0.0572(10) Uani 1 1 d . . . D 1
H93A H 0.2687 0.4152 0.7134 0.069 Uiso 1 1 calc R U . D 1
H93B H 0.1998 0.4719 0.6936 0.069 Uiso 1 1 calc R U . D 1
C94 C 0.3673(3) 0.43626(16) 0.65596(10) 0.0459(8) Uani 1 1 d . . . D 1
H94A H 0.3040 0.4298 0.6397 0.055 Uiso 1 1 calc R U . D 1
H94B H 0.3878 0.3935 0.6673 0.055 Uiso 1 1 calc R U . D 1
C95 C 0.4515(3) 0.46246(19) 0.63177(11) 0.0534(9) Uani 1 1 d . . . D 1
H95A H 0.4628 0.4322 0.6105 0.080 Uiso 1 1 calc R U . D 1
H95B H 0.5147 0.4668 0.6478 0.080 Uiso 1 1 calc R U . D 1
H95C H 0.4316 0.5055 0.6213 0.080 Uiso 1 1 calc R U . D 1
C96 C 0.3302(6) 0.9241(4) 0.48934(19) 0.0467(17) Uani 0.5 1 d . . P E -1
H96A H 0.3522 0.8979 0.4675 0.070 Uiso 0.5 1 calc R U P E -1
H96B H 0.2563 0.9319 0.4866 0.070 Uiso 0.5 1 calc R U P E -1
H96C H 0.3460 0.9005 0.5135 0.070 Uiso 0.5 1 calc R U P E -1
C97 C 0.3843(8) 0.9871(5) 0.4900(3) 0.038(2) Uani 0.5 1 d . . P E -1
H97A H 0.3776 1.0087 0.4645 0.046 Uiso 0.5 1 calc R U P E -1
H97B H 0.3561 1.0167 0.5096 0.046 Uiso 0.5 1 calc R U P E -1
O98 O 0.4896(6) 0.9723(6) 0.4998(4) 0.046(3) Uani 0.5 1 d . . P E -1
C99 C 0.5511(11) 1.0281(9) 0.5011(5) 0.044(4) Uani 0.5 1 d . . P E -1
H99A H 0.5254 1.0594 0.5203 0.053 Uiso 0.5 1 calc R U P E -1
H99B H 0.5484 1.0498 0.4756 0.053 Uiso 0.5 1 calc R U P E -1
C100 C 0.6592(8) 1.0093(8) 0.5121(4) 0.068(4) Uani 0.5 1 d . . P E -1
H10A H 0.7015 1.0489 0.5144 0.103 Uiso 0.5 1 calc R U P E -1
H10B H 0.6858 0.9806 0.4922 0.103 Uiso 0.5 1 calc R U P E -1
H10C H 0.6611 0.9862 0.5369 0.103 Uiso 0.5 1 calc R U P E -1


_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 O8 2.1510(17) . ?
Cu1 C1 2.154(2) . ?
Cu1 P4 2.2873(7) . ?
Cu1 P1 2.3049(7) . ?
Cu1 Cu2 2.5182(5) . ?
Cu2 C44 1.954(2) . ?
Cu2 C1 2.236(2) . ?
Cu2 P2 2.2889(7) . ?
Cu2 P3 2.4006(7) . ?
S1 O2 1.416(2) . ?
S1 O1 1.428(2) . ?
S1 O3 1.428(2) . ?
S1 C90 1.812(3) . ?
S2 O4 1.435(2) . ?
S2 O5 1.436(2) . ?
S2 O6 1.445(2) . ?
S2 C91 1.816(3) . ?
P1 C12 1.820(2) . ?
P1 C2 1.827(2) . ?
P1 C18 1.830(2) . ?
P2 C24 1.823(2) . ?
P2 C11 1.831(2) . ?
P2 C30 1.839(2) . ?
P3 C55 1.821(3) . ?
P3 C61 1.832(3) . ?
P3 C45 1.835(2) . ?
P4 C67 1.828(3) . ?
P4 C73 1.835(3) . ?
P4 C54 1.840(2) . ?
F1 C90 1.317(4) . ?
F2 C90 1.354(4) . ?
F3 C90 1.304(4) . ?
F4 C91 1.323(4) . ?
F5 C91 1.348(4) . ?
F6 C91 1.337(3) . ?
O7 C94 1.419(4) . ?
O7 C93 1.433(4) . ?
O8 C87 1.243(3) . ?
N1 C1 1.390(3) . ?
N1 C6 1.398(3) . ?
N1 C2 1.404(3) . ?
N2 C1 1.384(3) . ?
N2 C11 1.400(3) . ?
N2 C7 1.403(3) . ?
N3 C44 1.380(3) . ?
N3 C45 1.395(3) . ?
N3 C49 1.398(3) . ?
N4 C44 1.368(3) . ?
N4 C50 1.405(3) . ?
N4 C54 1.405(3) . ?
N5 C87 1.315(3) . ?
N5 C88 1.457(4) . ?
N5 C89 1.464(3) . ?
C2 C3 1.355(3) . ?
C3 C4 1.436(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(3) . ?
C4 C36 1.526(3) . ?
C5 C6 1.409(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(3) . ?
C7 C8 1.415(3) . ?
C8 C9 1.370(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.429(4) . ?
C9 C40 1.533(3) . ?
C10 C11 1.354(3) . ?
C10 H10 0.9500 . ?
C12 C17 1.389(3) . ?
C12 C13 1.399(3) . ?
C13 C14 1.389(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.394(3) . ?
C18 C23 1.398(3) . ?
C19 C20 1.384(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.396(4) . ?
C24 C29 1.405(4) . ?
C25 C26 1.389(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.390(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.382(3) . ?
C30 C31 1.392(3) . ?
C31 C32 1.388(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C39 1.530(4) . ?
C36 C38 1.533(4) . ?
C36 C37 1.537(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
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 1.528(4) . ?
C40 C42 1.532(4) . ?
C40 C43 1.536(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 C46 1.358(3) . ?
C46 C47 1.434(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.371(3) . ?
C47 C79 1.538(3) . ?
C48 C49 1.409(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.385(3) . ?
C50 C51 1.406(3) . ?
C51 C52 1.370(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.438(3) . ?
C52 C83 1.533(3) . ?
C53 C54 1.356(3) . ?
C53 H53 0.9500 . ?
C55 C56 1.393(4) . ?
C55 C60 1.398(3) . ?
C56 C57 1.388(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.382(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.382(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.388(4) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.389(4) . ?
C61 C62 1.389(4) . ?
C62 C63 1.387(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.372(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.379(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.405(5) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.383(4) . ?
C67 C68 1.400(4) . ?
C68 C69 1.381(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.378(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.370(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.399(4) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.381(4) . ?
C73 C78 1.395(4) . ?
C74 C75 1.391(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.380(5) . ?
C75 H75 0.9500 . ?
C76 C77 1.372(5) . ?
C76 H76 0.9500 . ?
C77 C78 1.395(4) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C82 1.531(4) . ?
C79 C81 1.535(4) . ?
C79 C80 1.536(4) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C86 1.533(4) . ?
C83 C85 1.534(4) . ?
C83 C84 1.539(4) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87 0.9500 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C92 C93 1.469(5) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.511(5) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C97 1.468(13) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 O98 1.435(10) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
O98 C99 1.393(11) . ?
C99 C100 1.499(15) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Cu1 C1 101.03(8) . . ?
O8 Cu1 P4 102.84(5) . . ?
C1 Cu1 P4 141.51(6) . . ?
O8 Cu1 P1 99.90(5) . . ?
C1 Cu1 P1 87.20(6) . . ?
P4 Cu1 P1 117.50(3) . . ?
O8 Cu1 Cu2 141.10(5) . . ?
C1 Cu1 Cu2 56.55(6) . . ?
P4 Cu1 Cu2 86.38(2) . . ?
P1 Cu1 Cu2 109.15(2) . . ?
C44 Cu2 C1 124.67(9) . . ?
C44 Cu2 P2 147.03(7) . . ?
C1 Cu2 P2 85.04(6) . . ?
C44 Cu2 P3 86.42(7) . . ?
C1 Cu2 P3 98.39(6) . . ?
P2 Cu2 P3 104.54(2) . . ?
C44 Cu2 Cu1 90.04(7) . . ?
C1 Cu2 Cu1 53.47(6) . . ?
P2 Cu2 Cu1 99.19(2) . . ?
P3 Cu2 Cu1 141.28(2) . . ?
O2 S1 O1 115.56(17) . . ?
O2 S1 O3 114.74(17) . . ?
O1 S1 O3 114.97(15) . . ?
O2 S1 C90 102.79(17) . . ?
O1 S1 C90 103.06(16) . . ?
O3 S1 C90 103.17(16) . . ?
O4 S2 O5 115.90(15) . . ?
O4 S2 O6 114.26(15) . . ?
O5 S2 O6 115.68(14) . . ?
O4 S2 C91 102.51(13) . . ?
O5 S2 C91 102.89(15) . . ?
O6 S2 C91 102.82(14) . . ?
C12 P1 C2 104.59(11) . . ?
C12 P1 C18 101.74(11) . . ?
C2 P1 C18 101.89(11) . . ?
C12 P1 Cu1 121.75(8) . . ?
C2 P1 Cu1 96.47(8) . . ?
C18 P1 Cu1 126.19(8) . . ?
C24 P2 C11 104.94(11) . . ?
C24 P2 C30 103.80(11) . . ?
C11 P2 C30 97.26(11) . . ?
C24 P2 Cu2 117.53(8) . . ?
C11 P2 Cu2 93.96(8) . . ?
C30 P2 Cu2 132.45(8) . . ?
C55 P3 C61 105.03(12) . . ?
C55 P3 C45 105.72(11) . . ?
C61 P3 C45 99.82(11) . . ?
C55 P3 Cu2 119.04(8) . . ?
C61 P3 Cu2 127.07(10) . . ?
C45 P3 Cu2 95.21(8) . . ?
C67 P4 C73 102.59(12) . . ?
C67 P4 C54 101.16(11) . . ?
C73 P4 C54 102.01(11) . . ?
C67 P4 Cu1 113.46(9) . . ?
C73 P4 Cu1 124.60(8) . . ?
C54 P4 Cu1 110.10(8) . . ?
C94 O7 C93 111.9(3) . . ?
C87 O8 Cu1 136.15(17) . . ?
C1 N1 C6 113.69(19) . . ?
C1 N1 C2 126.98(19) . . ?
C6 N1 C2 119.20(19) . . ?
C1 N2 C11 127.1(2) . . ?
C1 N2 C7 113.65(19) . . ?
C11 N2 C7 119.15(19) . . ?
C44 N3 C45 125.8(2) . . ?
C44 N3 C49 113.58(19) . . ?
C45 N3 C49 120.62(19) . . ?
C44 N4 C50 113.38(19) . . ?
C44 N4 C54 126.89(19) . . ?
C50 N4 C54 119.59(19) . . ?
C87 N5 C88 121.7(2) . . ?
C87 N5 C89 122.2(2) . . ?
C88 N5 C89 116.2(2) . . ?
N2 C1 N1 101.22(18) . . ?
N2 C1 Cu1 141.53(17) . . ?
N1 C1 Cu1 108.24(15) . . ?
N2 C1 Cu2 102.63(14) . . ?
N1 C1 Cu2 139.22(16) . . ?
Cu1 C1 Cu2 69.98(7) . . ?
C3 C2 N1 118.4(2) . . ?
C3 C2 P1 125.83(18) . . ?
N1 C2 P1 115.54(17) . . ?
C2 C3 C4 123.9(2) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
C5 C4 C3 116.9(2) . . ?
C5 C4 C36 123.9(2) . . ?
C3 C4 C36 119.2(2) . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 N1 105.7(2) . . ?
C7 C6 C5 133.2(2) . . ?
N1 C6 C5 121.1(2) . . ?
C6 C7 N2 105.7(2) . . ?
C6 C7 C8 133.2(2) . . ?
N2 C7 C8 121.1(2) . . ?
C9 C8 C7 119.9(2) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 117.2(2) . . ?
C8 C9 C40 123.9(2) . . ?
C10 C9 C40 118.7(2) . . ?
C11 C10 C9 124.1(2) . . ?
C11 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
C10 C11 N2 118.4(2) . . ?
C10 C11 P2 126.68(19) . . ?
N2 C11 P2 114.96(16) . . ?
C17 C12 C13 118.9(2) . . ?
C17 C12 P1 124.63(19) . . ?
C13 C12 P1 116.15(18) . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 119.9(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.4(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C12 C17 C16 120.3(2) . . ?
C12 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C23 119.3(2) . . ?
C19 C18 P1 122.59(18) . . ?
C23 C18 P1 118.11(18) . . ?
C20 C19 C18 119.9(2) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.4(2) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 120.1(2) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C18 120.4(2) . . ?
C22 C23 H23 119.8 . . ?
C18 C23 H23 119.8 . . ?
C25 C24 C29 119.0(2) . . ?
C25 C24 P2 124.85(19) . . ?
C29 C24 P2 115.86(19) . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 120.4(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C24 119.8(3) . . ?
C28 C29 H29 120.1 . . ?
C24 C29 H29 120.1 . . ?
C35 C30 C31 118.9(2) . . ?
C35 C30 P2 118.02(18) . . ?
C31 C30 P2 122.36(19) . . ?
C32 C31 C30 119.9(3) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 C31 121.1(3) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C32 119.1(2) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C33 C34 C35 120.1(2) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C30 C35 C34 121.0(2) . . ?
C30 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C4 C36 C39 111.6(2) . . ?
C4 C36 C38 109.9(2) . . ?
C39 C36 C38 109.2(2) . . ?
C4 C36 C37 108.9(2) . . ?
C39 C36 C37 108.1(2) . . ?
C38 C36 C37 109.1(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C42 109.1(2) . . ?
C41 C40 C9 111.2(2) . . ?
C42 C40 C9 110.3(2) . . ?
C41 C40 C43 109.8(3) . . ?
C42 C40 C43 108.3(3) . . ?
C9 C40 C43 108.0(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N4 C44 N3 101.96(19) . . ?
N4 C44 Cu2 140.57(17) . . ?
N3 C44 Cu2 117.31(16) . . ?
C46 C45 N3 118.2(2) . . ?
C46 C45 P3 127.99(18) . . ?
N3 C45 P3 113.68(16) . . ?
C45 C46 C47 123.2(2) . . ?
C45 C46 H46 118.4 . . ?
C47 C46 H46 118.4 . . ?
C48 C47 C46 117.4(2) . . ?
C48 C47 C79 119.9(2) . . ?
C46 C47 C79 122.7(2) . . ?
C47 C48 C49 120.7(2) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C50 C49 N3 105.4(2) . . ?
C50 C49 C48 134.7(2) . . ?
N3 C49 C48 119.7(2) . . ?
C49 C50 N4 105.65(19) . . ?
C49 C50 C51 133.1(2) . . ?
N4 C50 C51 121.2(2) . . ?
C52 C51 C50 120.0(2) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C53 117.1(2) . . ?
C51 C52 C83 122.3(2) . . ?
C53 C52 C83 120.4(2) . . ?
C54 C53 C52 124.3(2) . . ?
C54 C53 H53 117.9 . . ?
C52 C53 H53 117.9 . . ?
C53 C54 N4 117.7(2) . . ?
C53 C54 P4 125.17(18) . . ?
N4 C54 P4 116.98(16) . . ?
C56 C55 C60 118.5(2) . . ?
C56 C55 P3 122.6(2) . . ?
C60 C55 P3 118.3(2) . . ?
C57 C56 C55 120.7(3) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C58 C57 C56 120.1(3) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C59 120.1(3) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 C60 120.0(3) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 C55 120.7(3) . . ?
C59 C60 H60 119.7 . . ?
C55 C60 H60 119.7 . . ?
C66 C61 C62 119.2(3) . . ?
C66 C61 P3 117.4(2) . . ?
C62 C61 P3 123.4(2) . . ?
C63 C62 C61 120.6(3) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C64 C63 C62 119.9(4) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C63 C64 C65 120.8(3) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 H64 119.6 . . ?
C64 C65 C66 119.5(4) . . ?
C64 C65 H65 120.2 . . ?
C66 C65 H65 120.2 . . ?
C61 C66 C65 120.0(3) . . ?
C61 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C72 C67 C68 119.1(2) . . ?
C72 C67 P4 118.4(2) . . ?
C68 C67 P4 122.5(2) . . ?
C69 C68 C67 120.3(3) . . ?
C69 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C70 C69 C68 120.0(3) . . ?
C70 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
C71 C70 C69 120.6(3) . . ?
C71 C70 H70 119.7 . . ?
C69 C70 H70 119.7 . . ?
C70 C71 C72 119.9(3) . . ?
C70 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
C67 C72 C71 120.1(3) . . ?
C67 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C74 C73 C78 119.0(2) . . ?
C74 C73 P4 122.0(2) . . ?
C78 C73 P4 119.0(2) . . ?
C73 C74 C75 120.8(3) . . ?
C73 C74 H74 119.6 . . ?
C75 C74 H74 119.6 . . ?
C76 C75 C74 119.8(3) . . ?
C76 C75 H75 120.1 . . ?
C74 C75 H75 120.1 . . ?
C77 C76 C75 120.1(3) . . ?
C77 C76 H76 119.9 . . ?
C75 C76 H76 119.9 . . ?
C76 C77 C78 120.3(3) . . ?
C76 C77 H77 119.8 . . ?
C78 C77 H77 119.8 . . ?
C73 C78 C77 120.0(3) . . ?
C73 C78 H78 120.0 . . ?
C77 C78 H78 120.0 . . ?
C82 C79 C81 109.4(2) . . ?
C82 C79 C80 108.6(2) . . ?
C81 C79 C80 108.1(2) . . ?
C82 C79 C47 110.2(2) . . ?
C81 C79 C47 111.5(2) . . ?
C80 C79 C47 109.0(2) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C86 C83 C52 111.5(2) . . ?
C86 C83 C85 108.5(2) . . ?
C52 C83 C85 111.3(2) . . ?
C86 C83 C84 108.8(2) . . ?
C52 C83 C84 107.9(2) . . ?
C85 C83 C84 108.7(2) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O8 C87 N5 124.0(2) . . ?
O8 C87 H87 118.0 . . ?
N5 C87 H87 118.0 . . ?
N5 C88 H88A 109.5 . . ?
N5 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
N5 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N5 C89 H89A 109.5 . . ?
N5 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
N5 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
F3 C90 F1 107.7(3) . . ?
F3 C90 F2 106.3(3) . . ?
F1 C90 F2 106.3(3) . . ?
F3 C90 S1 113.3(2) . . ?
F1 C90 S1 112.7(2) . . ?
F2 C90 S1 110.1(3) . . ?
F4 C91 F6 107.0(3) . . ?
F4 C91 F5 108.0(2) . . ?
F6 C91 F5 107.9(3) . . ?
F4 C91 S2 111.4(2) . . ?
F6 C91 S2 111.5(2) . . ?
F5 C91 S2 110.8(2) . . ?
C93 C92 H92A 109.5 . . ?
C93 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C93 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O7 C93 C92 110.1(3) . . ?
O7 C93 H93A 109.6 . . ?
C92 C93 H93A 109.6 . . ?
O7 C93 H93B 109.6 . . ?
C92 C93 H93B 109.6 . . ?
H93A C93 H93B 108.1 . . ?
O7 C94 C95 108.6(3) . . ?
O7 C94 H94A 110.0 . . ?
C95 C94 H94A 110.0 . . ?
O7 C94 H94B 110.0 . . ?
C95 C94 H94B 110.0 . . ?
H94A C94 H94B 108.3 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C97 C96 H96A 109.5 . . ?
C97 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C97 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O98 C97 C96 106.0(8) . . ?
O98 C97 H97A 110.5 . . ?
C96 C97 H97A 110.5 . . ?
O98 C97 H97B 110.5 . . ?
C96 C97 H97B 110.5 . . ?
H97A C97 H97B 108.7 . . ?
C99 O98 C97 112.4(8) . . ?
O98 C99 C100 109.7(11) . . ?
O98 C99 H99A 109.7 . . ?
C100 C99 H99A 109.7 . . ?
O98 C99 H99B 109.7 . . ?
C100 C99 H99B 109.7 . . ?
H99A C99 H99B 108.2 . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 N2 C1 N1 176.6(2) . . . . ?
C7 N2 C1 N1 0.5(2) . . . . ?
C11 N2 C1 Cu1 -43.7(4) . . . . ?
C7 N2 C1 Cu1 140.2(2) . . . . ?
C11 N2 C1 Cu2 30.0(3) . . . . ?
C7 N2 C1 Cu2 -146.14(15) . . . . ?
C6 N1 C1 N2 -0.8(2) . . . . ?
C2 N1 C1 N2 175.2(2) . . . . ?
C6 N1 C1 Cu1 -155.76(15) . . . . ?
C2 N1 C1 Cu1 20.2(3) . . . . ?
C6 N1 C1 Cu2 124.0(2) . . . . ?
C2 N1 C1 Cu2 -60.0(3) . . . . ?
C1 N1 C2 C3 -178.7(2) . . . . ?
C6 N1 C2 C3 -2.9(3) . . . . ?
C1 N1 C2 P1 -3.8(3) . . . . ?
C6 N1 C2 P1 172.02(16) . . . . ?
C12 P1 C2 C3 -73.5(2) . . . . ?
C18 P1 C2 C3 32.2(2) . . . . ?
Cu1 P1 C2 C3 161.3(2) . . . . ?
C12 P1 C2 N1 112.07(18) . . . . ?
C18 P1 C2 N1 -142.28(17) . . . . ?
Cu1 P1 C2 N1 -13.15(17) . . . . ?
N1 C2 C3 C4 -0.3(4) . . . . ?
P1 C2 C3 C4 -174.59(19) . . . . ?
C2 C3 C4 C5 2.3(4) . . . . ?
C2 C3 C4 C36 -177.2(2) . . . . ?
C3 C4 C5 C6 -1.1(3) . . . . ?
C36 C4 C5 C6 178.4(2) . . . . ?
C1 N1 C6 C7 0.8(3) . . . . ?
C2 N1 C6 C7 -175.5(2) . . . . ?
C1 N1 C6 C5 -179.6(2) . . . . ?
C2 N1 C6 C5 4.1(3) . . . . ?
C4 C5 C6 C7 177.4(3) . . . . ?
C4 C5 C6 N1 -2.0(3) . . . . ?
N1 C6 C7 N2 -0.4(2) . . . . ?
C5 C6 C7 N2 -179.9(2) . . . . ?
N1 C6 C7 C8 -178.7(2) . . . . ?
C5 C6 C7 C8 1.8(5) . . . . ?
C1 N2 C7 C6 -0.1(3) . . . . ?
C11 N2 C7 C6 -176.52(19) . . . . ?
C1 N2 C7 C8 178.4(2) . . . . ?
C11 N2 C7 C8 2.0(3) . . . . ?
C6 C7 C8 C9 179.5(3) . . . . ?
N2 C7 C8 C9 1.4(4) . . . . ?
C7 C8 C9 C10 -1.6(4) . . . . ?
C7 C8 C9 C40 -177.7(2) . . . . ?
C8 C9 C10 C11 -1.9(4) . . . . ?
C40 C9 C10 C11 174.5(2) . . . . ?
C9 C10 C11 N2 5.3(4) . . . . ?
C9 C10 C11 P2 -173.81(19) . . . . ?
C1 N2 C11 C10 178.9(2) . . . . ?
C7 N2 C11 C10 -5.2(3) . . . . ?
C1 N2 C11 P2 -1.9(3) . . . . ?
C7 N2 C11 P2 173.99(16) . . . . ?
C24 P2 C11 C10 33.3(2) . . . . ?
C30 P2 C11 C10 -73.2(2) . . . . ?
Cu2 P2 C11 C10 153.1(2) . . . . ?
C24 P2 C11 N2 -145.87(17) . . . . ?
C30 P2 C11 N2 107.70(18) . . . . ?
Cu2 P2 C11 N2 -26.00(17) . . . . ?
C2 P1 C12 C17 7.9(2) . . . . ?
C18 P1 C12 C17 -97.8(2) . . . . ?
Cu1 P1 C12 C17 115.3(2) . . . . ?
C2 P1 C12 C13 -178.49(17) . . . . ?
C18 P1 C12 C13 75.75(19) . . . . ?
Cu1 P1 C12 C13 -71.16(19) . . . . ?
C17 C12 C13 C14 -0.1(3) . . . . ?
P1 C12 C13 C14 -174.10(19) . . . . ?
C12 C13 C14 C15 -0.1(4) . . . . ?
C13 C14 C15 C16 0.5(4) . . . . ?
C14 C15 C16 C17 -0.5(4) . . . . ?
C13 C12 C17 C16 0.1(4) . . . . ?
P1 C12 C17 C16 173.50(19) . . . . ?
C15 C16 C17 C12 0.2(4) . . . . ?
C12 P1 C18 C19 13.9(2) . . . . ?
C2 P1 C18 C19 -93.9(2) . . . . ?
Cu1 P1 C18 C19 158.82(17) . . . . ?
C12 P1 C18 C23 -166.01(19) . . . . ?
C2 P1 C18 C23 86.1(2) . . . . ?
Cu1 P1 C18 C23 -21.1(2) . . . . ?
C23 C18 C19 C20 -1.5(4) . . . . ?
P1 C18 C19 C20 178.5(2) . . . . ?
C18 C19 C20 C21 1.2(4) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C20 C21 C22 C23 -0.1(4) . . . . ?
C21 C22 C23 C18 -0.3(4) . . . . ?
C19 C18 C23 C22 1.1(4) . . . . ?
P1 C18 C23 C22 -179.0(2) . . . . ?
C11 P2 C24 C25 25.0(2) . . . . ?
C30 P2 C24 C25 126.5(2) . . . . ?
Cu2 P2 C24 C25 -77.7(2) . . . . ?
C11 P2 C24 C29 -160.83(19) . . . . ?
C30 P2 C24 C29 -59.3(2) . . . . ?
Cu2 P2 C24 C29 96.48(19) . . . . ?
C29 C24 C25 C26 1.5(4) . . . . ?
P2 C24 C25 C26 175.54(19) . . . . ?
C24 C25 C26 C27 -0.1(4) . . . . ?
C25 C26 C27 C28 -1.3(4) . . . . ?
C26 C27 C28 C29 1.1(5) . . . . ?
C27 C28 C29 C24 0.3(4) . . . . ?
C25 C24 C29 C28 -1.7(4) . . . . ?
P2 C24 C29 C28 -176.2(2) . . . . ?
C24 P2 C30 C35 167.6(2) . . . . ?
C11 P2 C30 C35 -85.0(2) . . . . ?
Cu2 P2 C30 C35 17.2(3) . . . . ?
C24 P2 C30 C31 -22.1(3) . . . . ?
C11 P2 C30 C31 85.3(2) . . . . ?
Cu2 P2 C30 C31 -172.57(18) . . . . ?
C35 C30 C31 C32 0.7(4) . . . . ?
P2 C30 C31 C32 -169.5(2) . . . . ?
C30 C31 C32 C33 -0.3(5) . . . . ?
C31 C32 C33 C34 0.4(5) . . . . ?
C32 C33 C34 C35 -0.8(4) . . . . ?
C31 C30 C35 C34 -1.2(4) . . . . ?
P2 C30 C35 C34 169.4(2) . . . . ?
C33 C34 C35 C30 1.3(4) . . . . ?
C5 C4 C36 C39 4.9(4) . . . . ?
C3 C4 C36 C39 -175.7(2) . . . . ?
C5 C4 C36 C38 126.2(3) . . . . ?
C3 C4 C36 C38 -54.4(3) . . . . ?
C5 C4 C36 C37 -114.3(3) . . . . ?
C3 C4 C36 C37 65.1(3) . . . . ?
C8 C9 C40 C41 -1.0(4) . . . . ?
C10 C9 C40 C41 -177.0(3) . . . . ?
C8 C9 C40 C42 -122.2(3) . . . . ?
C10 C9 C40 C42 61.7(3) . . . . ?
C8 C9 C40 C43 119.6(3) . . . . ?
C10 C9 C40 C43 -56.5(3) . . . . ?
C50 N4 C44 N3 -2.6(2) . . . . ?
C54 N4 C44 N3 173.1(2) . . . . ?
C50 N4 C44 Cu2 -177.5(2) . . . . ?
C54 N4 C44 Cu2 -1.8(4) . . . . ?
C45 N3 C44 N4 -178.7(2) . . . . ?
C49 N3 C44 N4 1.6(2) . . . . ?
C45 N3 C44 Cu2 -2.4(3) . . . . ?
C49 N3 C44 Cu2 177.93(15) . . . . ?
C44 N3 C45 C46 175.6(2) . . . . ?
C49 N3 C45 C46 -4.7(3) . . . . ?
C44 N3 C45 P3 -8.2(3) . . . . ?
C49 N3 C45 P3 171.43(17) . . . . ?
C55 P3 C45 C46 -50.6(2) . . . . ?
C61 P3 C45 C46 58.2(2) . . . . ?
Cu2 P3 C45 C46 -172.7(2) . . . . ?
C55 P3 C45 N3 133.77(17) . . . . ?
C61 P3 C45 N3 -117.45(18) . . . . ?
Cu2 P3 C45 N3 11.62(17) . . . . ?
N3 C45 C46 C47 0.4(4) . . . . ?
P3 C45 C46 C47 -175.05(19) . . . . ?
C45 C46 C47 C48 3.4(4) . . . . ?
C45 C46 C47 C79 -174.6(2) . . . . ?
C46 C47 C48 C49 -3.1(3) . . . . ?
C79 C47 C48 C49 175.1(2) . . . . ?
C44 N3 C49 C50 -0.1(3) . . . . ?
C45 N3 C49 C50 -179.8(2) . . . . ?
C44 N3 C49 C48 -175.3(2) . . . . ?
C45 N3 C49 C48 5.0(3) . . . . ?
C47 C48 C49 C50 -174.5(3) . . . . ?
C47 C48 C49 N3 -1.0(3) . . . . ?
N3 C49 C50 N4 -1.5(2) . . . . ?
C48 C49 C50 N4 172.6(3) . . . . ?
N3 C49 C50 C51 -178.6(3) . . . . ?
C48 C49 C50 C51 -4.5(5) . . . . ?
C44 N4 C50 C49 2.7(3) . . . . ?
C54 N4 C50 C49 -173.3(2) . . . . ?
C44 N4 C50 C51 -179.7(2) . . . . ?
C54 N4 C50 C51 4.2(3) . . . . ?
C49 C50 C51 C52 174.3(3) . . . . ?
N4 C50 C51 C52 -2.5(4) . . . . ?
C50 C51 C52 C53 -1.1(3) . . . . ?
C50 C51 C52 C83 -175.4(2) . . . . ?
C51 C52 C53 C54 3.3(4) . . . . ?
C83 C52 C53 C54 177.7(2) . . . . ?
C52 C53 C54 N4 -1.6(4) . . . . ?
C52 C53 C54 P4 -176.52(19) . . . . ?
C44 N4 C54 C53 -177.6(2) . . . . ?
C50 N4 C54 C53 -2.2(3) . . . . ?
C44 N4 C54 P4 -2.3(3) . . . . ?
C50 N4 C54 P4 173.21(16) . . . . ?
C67 P4 C54 C53 11.9(2) . . . . ?
C73 P4 C54 C53 -93.7(2) . . . . ?
Cu1 P4 C54 C53 132.2(2) . . . . ?
C67 P4 C54 N4 -163.13(18) . . . . ?
C73 P4 C54 N4 91.27(19) . . . . ?
Cu1 P4 C54 N4 -42.84(19) . . . . ?
C61 P3 C55 C56 -131.9(2) . . . . ?
C45 P3 C55 C56 -26.9(2) . . . . ?
Cu2 P3 C55 C56 78.4(2) . . . . ?
C61 P3 C55 C60 56.8(2) . . . . ?
C45 P3 C55 C60 161.8(2) . . . . ?
Cu2 P3 C55 C60 -92.9(2) . . . . ?
C60 C55 C56 C57 -0.2(4) . . . . ?
P3 C55 C56 C57 -171.5(2) . . . . ?
C55 C56 C57 C58 0.4(4) . . . . ?
C56 C57 C58 C59 -0.7(4) . . . . ?
C57 C58 C59 C60 0.8(4) . . . . ?
C58 C59 C60 C55 -0.6(4) . . . . ?
C56 C55 C60 C59 0.3(4) . . . . ?
P3 C55 C60 C59 172.0(2) . . . . ?
C55 P3 C61 C66 -164.9(2) . . . . ?
C45 P3 C61 C66 85.7(2) . . . . ?
Cu2 P3 C61 C66 -18.5(3) . . . . ?
C55 P3 C61 C62 16.7(3) . . . . ?
C45 P3 C61 C62 -92.7(2) . . . . ?
Cu2 P3 C61 C62 163.06(19) . . . . ?
C66 C61 C62 C63 1.0(4) . . . . ?
P3 C61 C62 C63 179.4(2) . . . . ?
C61 C62 C63 C64 -0.2(5) . . . . ?
C62 C63 C64 C65 -0.9(5) . . . . ?
C63 C64 C65 C66 1.3(5) . . . . ?
C62 C61 C66 C65 -0.6(4) . . . . ?
P3 C61 C66 C65 -179.1(2) . . . . ?
C64 C65 C66 C61 -0.6(4) . . . . ?
C73 P4 C67 C72 -150.9(2) . . . . ?
C54 P4 C67 C72 104.0(2) . . . . ?
Cu1 P4 C67 C72 -13.9(2) . . . . ?
C73 P4 C67 C68 29.7(2) . . . . ?
C54 P4 C67 C68 -75.4(2) . . . . ?
Cu1 P4 C67 C68 166.69(19) . . . . ?
C72 C67 C68 C69 -1.9(4) . . . . ?
P4 C67 C68 C69 177.6(2) . . . . ?
C67 C68 C69 C70 1.4(4) . . . . ?
C68 C69 C70 C71 0.1(5) . . . . ?
C69 C70 C71 C72 -1.0(5) . . . . ?
C68 C67 C72 C71 1.0(4) . . . . ?
P4 C67 C72 C71 -178.5(2) . . . . ?
C70 C71 C72 C67 0.5(5) . . . . ?
C67 P4 C73 C74 -129.6(2) . . . . ?
C54 P4 C73 C74 -25.1(2) . . . . ?
Cu1 P4 C73 C74 99.9(2) . . . . ?
C67 P4 C73 C78 50.2(2) . . . . ?
C54 P4 C73 C78 154.6(2) . . . . ?
Cu1 P4 C73 C78 -80.4(2) . . . . ?
C78 C73 C74 C75 -0.5(4) . . . . ?
P4 C73 C74 C75 179.2(2) . . . . ?
C73 C74 C75 C76 0.6(5) . . . . ?
C74 C75 C76 C77 0.2(5) . . . . ?
C75 C76 C77 C78 -0.9(5) . . . . ?
C74 C73 C78 C77 -0.3(4) . . . . ?
P4 C73 C78 C77 180.0(2) . . . . ?
C76 C77 C78 C73 1.0(5) . . . . ?
C48 C47 C79 C82 59.5(3) . . . . ?
C46 C47 C79 C82 -122.5(3) . . . . ?
C48 C47 C79 C81 -178.9(2) . . . . ?
C46 C47 C79 C81 -0.9(3) . . . . ?
C48 C47 C79 C80 -59.6(3) . . . . ?
C46 C47 C79 C80 118.4(3) . . . . ?
C51 C52 C83 C86 -150.5(3) . . . . ?
C53 C52 C83 C86 35.4(3) . . . . ?
C51 C52 C83 C85 -29.1(3) . . . . ?
C53 C52 C83 C85 156.8(2) . . . . ?
C51 C52 C83 C84 90.1(3) . . . . ?
C53 C52 C83 C84 -84.0(3) . . . . ?
Cu1 O8 C87 N5 -175.08(18) . . . . ?
C88 N5 C87 O8 -1.2(4) . . . . ?
C89 N5 C87 O8 179.3(3) . . . . ?
O2 S1 C90 F3 -61.3(3) . . . . ?
O1 S1 C90 F3 178.3(3) . . . . ?
O3 S1 C90 F3 58.3(3) . . . . ?
O2 S1 C90 F1 61.4(3) . . . . ?
O1 S1 C90 F1 -59.1(3) . . . . ?
O3 S1 C90 F1 -179.0(3) . . . . ?
O2 S1 C90 F2 179.8(3) . . . . ?
O1 S1 C90 F2 59.4(3) . . . . ?
O3 S1 C90 F2 -60.6(3) . . . . ?
O4 S2 C91 F4 -58.4(3) . . . . ?
O5 S2 C91 F4 62.3(2) . . . . ?
O6 S2 C91 F4 -177.2(2) . . . . ?
O4 S2 C91 F6 -177.8(2) . . . . ?
O5 S2 C91 F6 -57.2(3) . . . . ?
O6 S2 C91 F6 63.3(3) . . . . ?
O4 S2 C91 F5 61.9(2) . . . . ?
O5 S2 C91 F5 -177.4(2) . . . . ?
O6 S2 C91 F5 -56.9(2) . . . . ?
C94 O7 C93 C92 163.0(3) . . . . ?
C93 O7 C94 C95 175.7(3) . . . . ?
C96 C97 O98 C99 179.4(6) . . . . ?
C97 O98 C99 C100 178.9(14) . . . . ?

_refine_diff_density_max         1.568
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.076

_shelxl_version_number           2014/5

####################################################################### 
# 
# 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_6_Cu4LBr4
_database_code_depnum_ccdc_archive 'CCDC 1920385'
loop_
_audit_author_name
_audit_author_address
'Rong Shang' 'Hiroshima University'
_audit_update_record             
;
2019-06-01 deposited with the CCDC.	2019-07-09 downloaded from the CCDC.
;
#data_20180914zhang501_0m_a

_audit_creation_method           SHELXL-2014/5
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H84 Br8 Cu8 N4 P4'
_chemical_formula_weight         2445.05

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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.3808(6)
_cell_length_b                   25.6046(17)
_cell_length_c                   18.5364(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.0900(10)
_cell_angle_gamma                90
_cell_volume                     4418.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9956
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      2.33

_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_description       block
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_F_000             2400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_shelx_estimated_absorpt_T_max   0.399
_shelx_estimated_absorpt_T_min   0.165
_exptl_absorpt_coefficient_mu    5.622
_exptl_absorpt_correction_T_max  0.399
_exptl_absorpt_correction_T_min  0.253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23849
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_av_R_equivalents  0.1118
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.938
_diffrn_reflns_theta_max         26.726
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9337
_reflns_number_gt                7255
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0921P)²+8.6060P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9337
_refine_ls_number_parameters     502
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1696
_refine_ls_wR_factor_gt          0.1596
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.96869(7) 0.37393(2) 0.89211(3) 0.02977(16) Uani 1 1 d . . . . .
Br2 Br 1.21914(6) 0.45831(2) 0.78118(3) 0.02870(16) Uani 1 1 d . . . . .
Br3 Br 1.22807(6) 0.29115(2) 0.77374(3) 0.02801(16) Uani 1 1 d . . . . .
Br4 Br 0.98603(6) 0.37590(2) 0.61965(3) 0.02488(15) Uani 1 1 d . . . . .
Cu1 Cu 0.81353(7) 0.37168(2) 0.78885(3) 0.01778(16) Uani 1 1 d . . . . .
Cu2 Cu 0.98046(7) 0.43552(2) 0.72156(4) 0.02174(17) Uani 1 1 d . . . . .
Cu3 Cu 0.98757(7) 0.31280(2) 0.71772(3) 0.02134(17) Uani 1 1 d . . . . .
Cu4 Cu 1.15347(9) 0.37320(2) 0.81221(4) 0.0332(2) Uani 1 1 d . . . . .
P1 P 0.79433(13) 0.48534(5) 0.74280(7) 0.0160(3) Uani 1 1 d . . . . .
P2 P 0.80263(13) 0.26056(5) 0.73032(7) 0.0156(3) Uani 1 1 d . . . . .
N1 N 0.5837(4) 0.41486(14) 0.6836(2) 0.0145(8) Uani 1 1 d . . . . .
N2 N 0.5894(4) 0.33137(14) 0.6770(2) 0.0153(8) Uani 1 1 d . . . . .
C1 C 0.6596(5) 0.37236(16) 0.7131(3) 0.0163(10) Uani 1 1 d . . . . .
C2 C 0.6200(5) 0.46792(17) 0.6933(3) 0.0158(9) Uani 1 1 d . . . . .
C3 C 0.5284(5) 0.50354(17) 0.6591(3) 0.0162(9) Uani 1 1 d . . . . .
H3 H 0.5521 0.5394 0.6656 0.019 Uiso 1 1 calc R U . . .
C4 C 0.3979(5) 0.49059(18) 0.6138(3) 0.0150(9) Uani 1 1 d . . . . .
C5 C 0.3683(5) 0.43904(17) 0.6020(3) 0.0164(9) Uani 1 1 d . . . . .
H5 H 0.2833 0.4288 0.5721 0.020 Uiso 1 1 calc R U . . .
C6 C 0.4651(5) 0.40060(17) 0.6344(3) 0.0147(9) Uani 1 1 d . . . . .
C7 C 0.4691(5) 0.34687(18) 0.6296(3) 0.0155(9) Uani 1 1 d . . . . .
C8 C 0.3803(5) 0.31029(18) 0.5899(3) 0.0183(10) Uani 1 1 d . . . . .
H8 H 0.2954 0.3215 0.5607 0.022 Uiso 1 1 calc R U . . .
C9 C 0.4160(5) 0.25774(19) 0.5930(3) 0.0193(10) Uani 1 1 d . . . . .
C10 C 0.5444(5) 0.24403(18) 0.6387(3) 0.0199(10) Uani 1 1 d . . . . .
H10 H 0.5715 0.2083 0.6411 0.024 Uiso 1 1 calc R U . . .
C11 C 0.6302(5) 0.27870(17) 0.6790(3) 0.0158(9) Uani 1 1 d . . . . .
C12 C 0.3046(5) 0.53491(18) 0.5805(3) 0.0191(10) Uani 1 1 d . . . . .
C13 C 0.1656(6) 0.5138(2) 0.5398(3) 0.0313(13) Uani 1 1 d . . . . .
H13A H 0.1877 0.4918 0.4993 0.047 Uiso 1 1 calc R U . . .
H13B H 0.1046 0.5430 0.5208 0.047 Uiso 1 1 calc R U . . .
H13C H 0.1149 0.4930 0.5730 0.047 Uiso 1 1 calc R U . . .
C14 C 0.2698(6) 0.5731(2) 0.6391(3) 0.0258(11) Uani 1 1 d . . . . .
H14A H 0.3593 0.5870 0.6649 0.039 Uiso 1 1 calc R U . . .
H14B H 0.2158 0.5550 0.6736 0.039 Uiso 1 1 calc R U . . .
H14C H 0.2119 0.6020 0.6164 0.039 Uiso 1 1 calc R U . . .
C15 C 0.3855(6) 0.5639(2) 0.5253(3) 0.0294(13) Uani 1 1 d . . . . .
H15A H 0.4062 0.5397 0.4871 0.044 Uiso 1 1 calc R U . . .
H15B H 0.4757 0.5779 0.5501 0.044 Uiso 1 1 calc R U . . .
H15C H 0.3259 0.5927 0.5036 0.044 Uiso 1 1 calc R U . . .
C16 C 0.3263(6) 0.2145(2) 0.5537(3) 0.0277(12) Uani 1 1 d . . . . .
C17 C 0.1970(8) 0.2365(2) 0.5062(4) 0.0468(18) Uani 1 1 d . . . . .
H17A H 0.2295 0.2584 0.4680 0.070 Uiso 1 1 calc R U . . .
H17B H 0.1394 0.2576 0.5359 0.070 Uiso 1 1 calc R U . . .
H17C H 0.1384 0.2077 0.4838 0.070 Uiso 1 1 calc R U . . .
C18 C 0.4165(8) 0.1830(2) 0.5057(4) 0.0428(16) Uani 1 1 d . . . . .
H18A H 0.3579 0.1549 0.4815 0.064 Uiso 1 1 calc R U . . .
H18B H 0.4996 0.1679 0.5358 0.064 Uiso 1 1 calc R U . . .
H18C H 0.4498 0.2060 0.4689 0.064 Uiso 1 1 calc R U . . .
C19 C 0.2750(7) 0.1782(2) 0.6107(3) 0.0339(14) Uani 1 1 d . . . . .
H19A H 0.2189 0.1496 0.5864 0.051 Uiso 1 1 calc R U . . .
H19B H 0.2150 0.1979 0.6409 0.051 Uiso 1 1 calc R U . . .
H19C H 0.3583 0.1639 0.6415 0.051 Uiso 1 1 calc R U . . .
C21 C 0.7555(6) 0.4971(2) 0.8350(3) 0.0245(11) Uani 1 1 d . U . . .
C22 C 0.8657(6) 0.5125(2) 0.8870(3) 0.0299(12) Uani 1 1 d . U . . .
H22 H 0.9612 0.5126 0.8749 0.036 Uiso 1 1 calc R U . . .
C23 C 0.8423(7) 0.5277(2) 0.9555(3) 0.0375(13) Uani 1 1 d . U . . .
H23 H 0.9207 0.5382 0.9899 0.045 Uiso 1 1 calc R U . . .
C24 C 0.7082(9) 0.5278(4) 0.9737(4) 0.063(2) Uani 1 1 d . U . . .
H24 H 0.6920 0.5359 1.0220 0.075 Uiso 1 1 calc R U . . .
C25 C 0.5927(9) 0.5159(4) 0.9214(4) 0.076(2) Uani 1 1 d . U . . .
H25 H 0.4971 0.5198 0.9325 0.092 Uiso 1 1 calc R U . . .
C26 C 0.6173(8) 0.4983(4) 0.8531(4) 0.0616(19) Uani 1 1 d . U . . .
H26 H 0.5392 0.4871 0.8190 0.074 Uiso 1 1 calc R U . . .
C31 C 0.8145(5) 0.55126(18) 0.7082(3) 0.0209(10) Uani 1 1 d . . . . .
C32 C 0.7687(8) 0.5954(2) 0.7405(3) 0.0366(15) Uani 1 1 d . . . . .
H32 H 0.7311 0.5931 0.7857 0.044 Uiso 1 1 calc R U . . .
C33 C 0.7780(9) 0.6441(2) 0.7060(4) 0.052(2) Uani 1 1 d . . . . .
H33 H 0.7464 0.6747 0.7281 0.062 Uiso 1 1 calc R U . . .
C34 C 0.8318(7) 0.6477(2) 0.6412(4) 0.0427(17) Uani 1 1 d . . . . .
H34 H 0.8368 0.6807 0.6181 0.051 Uiso 1 1 calc R U . . .
C35 C 0.8785(7) 0.6038(3) 0.6097(4) 0.0401(15) Uani 1 1 d . . . . .
H35 H 0.9163 0.6063 0.5646 0.048 Uiso 1 1 calc R U . . .
C36 C 0.8712(6) 0.5555(2) 0.6428(3) 0.0325(13) Uani 1 1 d . . . . .
H36 H 0.9053 0.5252 0.6207 0.039 Uiso 1 1 calc R U . . .
C41 C 0.7559(5) 0.24178(18) 0.8197(3) 0.0183(10) Uani 1 1 d . . . . .
C42 C 0.8659(6) 0.2354(2) 0.8752(3) 0.0229(11) Uani 1 1 d . . . . .
H42 H 0.9617 0.2437 0.8678 0.027 Uiso 1 1 calc R U . . .
C43 C 0.8367(7) 0.2168(2) 0.9425(3) 0.0296(12) Uani 1 1 d . . . . .
H43 H 0.9133 0.2110 0.9802 0.036 Uiso 1 1 calc R U . . .
C44 C 0.6973(7) 0.2070(2) 0.9546(3) 0.0312(13) Uani 1 1 d . . . . .
H44 H 0.6774 0.1954 1.0010 0.037 Uiso 1 1 calc R U . . .
C45 C 0.5868(6) 0.2139(2) 0.8994(3) 0.0326(13) Uani 1 1 d . . . . .
H45 H 0.4908 0.2068 0.9079 0.039 Uiso 1 1 calc R U . . .
C46 C 0.6143(6) 0.2311(2) 0.8312(3) 0.0258(11) Uani 1 1 d . . . . .
H46 H 0.5379 0.2354 0.7930 0.031 Uiso 1 1 calc R U . . .
C51 C 0.8307(6) 0.1985(2) 0.6853(3) 0.0223(10) Uani 1 1 d . U . . .
C52 C 0.8062(7) 0.1503(2) 0.7140(3) 0.0355(13) Uani 1 1 d . U . . .
H52 H 0.7831 0.1471 0.7623 0.043 Uiso 1 1 calc R U . . .
C53 C 0.8158(9) 0.1063(3) 0.6708(4) 0.0509(17) Uani 1 1 d . U . . .
H53 H 0.8010 0.0729 0.6909 0.061 Uiso 1 1 calc R U . . .
C54 C 0.8451(8) 0.1091(3) 0.6021(4) 0.0459(16) Uani 1 1 d . U . . .
H54 H 0.8470 0.0784 0.5736 0.055 Uiso 1 1 calc R U . . .
C55 C 0.8727(8) 0.1573(3) 0.5733(4) 0.0461(15) Uani 1 1 d . U . . .
H55 H 0.8951 0.1600 0.5248 0.055 Uiso 1 1 calc R U . . .
C56 C 0.8671(7) 0.2013(2) 0.6158(3) 0.0382(14) Uani 1 1 d . U . . .
H56 H 0.8889 0.2343 0.5965 0.046 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu1 2.2579(8) . ?
Br1 Cu4 2.4150(11) . ?
Br2 Cu4 2.3554(8) . ?
Br2 Cu2 2.4423(8) . ?
Br3 Cu4 2.3526(8) . ?
Br3 Cu3 2.4284(8) . ?
Br4 Cu3 2.4307(8) . ?
Br4 Cu2 2.4342(8) . ?
Cu1 C1 1.885(5) . ?
Cu1 Cu2 2.6762(8) . ?
Cu1 Cu3 2.6848(9) . ?
Cu2 P1 2.2363(13) . ?
Cu2 Cu4 2.7075(9) . ?
Cu3 P2 2.2258(13) . ?
Cu3 Cu4 2.6848(10) . ?
P1 C21 1.817(5) . ?
P1 C31 1.824(5) . ?
P1 C2 1.829(5) . ?
P2 C51 1.828(5) . ?
P2 C41 1.830(5) . ?
P2 C11 1.832(5) . ?
N1 C1 1.376(6) . ?
N1 C6 1.397(6) . ?
N1 C2 1.407(6) . ?
N2 C1 1.369(6) . ?
N2 C7 1.400(6) . ?
N2 C11 1.401(6) . ?
C2 C3 1.356(6) . ?
C3 C4 1.435(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.361(6) . ?
C4 C12 1.517(6) . ?
C5 C6 1.421(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(7) . ?
C7 C8 1.401(7) . ?
C8 C9 1.386(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.427(7) . ?
C9 C16 1.521(7) . ?
C10 C11 1.359(7) . ?
C10 H10 0.9500 . ?
C12 C13 1.523(8) . ?
C12 C14 1.527(7) . ?
C12 C15 1.538(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.517(8) . ?
C16 C19 1.529(8) . ?
C16 C18 1.532(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C26 1.379(9) . ?
C21 C22 1.381(8) . ?
C22 C23 1.371(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.342(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(10) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.373(8) . ?
C31 C36 1.386(7) . ?
C32 C33 1.409(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.361(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.365(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.374(7) . ?
C41 C46 1.398(7) . ?
C42 C43 1.393(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.378(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.374(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.393(8) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.374(8) . ?
C51 C56 1.375(7) . ?
C52 C53 1.393(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.337(10) . ?
C53 H53 0.9500 . ?
C54 C55 1.381(10) . ?
C54 H54 0.9500 . ?
C55 C56 1.380(9) . ?
C55 H55 0.9500 . ?
C56 H56 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
Cu1 Br1 Cu4 85.20(3) . . ?
Cu4 Br2 Cu2 68.69(3) . . ?
Cu4 Br3 Cu3 68.31(3) . . ?
Cu3 Br4 Cu2 80.52(3) . . ?
C1 Cu1 Br1 170.11(15) . . ?
C1 Cu1 Cu2 94.93(14) . . ?
Br1 Cu1 Cu2 91.52(3) . . ?
C1 Cu1 Cu3 95.51(14) . . ?
Br1 Cu1 Cu3 93.62(3) . . ?
Cu2 Cu1 Cu3 71.81(2) . . ?
P1 Cu2 Br4 125.90(5) . . ?
P1 Cu2 Br2 118.43(4) . . ?
Br4 Cu2 Br2 113.25(3) . . ?
P1 Cu2 Cu1 75.63(4) . . ?
Br4 Cu2 Cu1 92.78(3) . . ?
Br2 Cu2 Cu1 119.44(3) . . ?
P1 Cu2 Cu4 130.40(5) . . ?
Br4 Cu2 Cu4 92.49(3) . . ?
Br2 Cu2 Cu4 54.14(2) . . ?
Cu1 Cu2 Cu4 72.01(3) . . ?
P2 Cu3 Br3 120.86(4) . . ?
P2 Cu3 Br4 123.04(4) . . ?
Br3 Cu3 Br4 113.02(3) . . ?
P2 Cu3 Cu1 75.92(4) . . ?
Br3 Cu3 Cu1 120.49(3) . . ?
Br4 Cu3 Cu1 92.65(3) . . ?
P2 Cu3 Cu4 132.39(5) . . ?
Br3 Cu3 Cu4 54.51(2) . . ?
Br4 Cu3 Cu4 93.13(3) . . ?
Cu1 Cu3 Cu4 72.23(3) . . ?
Br3 Cu4 Br2 130.97(4) . . ?
Br3 Cu4 Br1 117.11(3) . . ?
Br2 Cu4 Br1 111.82(3) . . ?
Br3 Cu4 Cu3 57.18(2) . . ?
Br2 Cu4 Cu3 121.44(4) . . ?
Br1 Cu4 Cu3 90.14(3) . . ?
Br3 Cu4 Cu2 121.07(4) . . ?
Br2 Cu4 Cu2 57.18(2) . . ?
Br1 Cu4 Cu2 87.44(3) . . ?
Cu3 Cu4 Cu2 71.32(3) . . ?
C21 P1 C31 102.7(2) . . ?
C21 P1 C2 104.0(2) . . ?
C31 P1 C2 100.0(2) . . ?
C21 P1 Cu2 120.79(19) . . ?
C31 P1 Cu2 110.42(17) . . ?
C2 P1 Cu2 116.21(15) . . ?
C51 P2 C41 104.4(2) . . ?
C51 P2 C11 98.7(2) . . ?
C41 P2 C11 104.0(2) . . ?
C51 P2 Cu3 108.43(17) . . ?
C41 P2 Cu3 121.98(17) . . ?
C11 P2 Cu3 116.28(15) . . ?
C1 N1 C6 112.6(4) . . ?
C1 N1 C2 127.4(4) . . ?
C6 N1 C2 119.7(4) . . ?
C1 N2 C7 113.0(4) . . ?
C1 N2 C11 127.7(4) . . ?
C7 N2 C11 119.1(4) . . ?
N2 C1 N1 102.6(4) . . ?
N2 C1 Cu1 129.4(3) . . ?
N1 C1 Cu1 127.9(3) . . ?
C3 C2 N1 117.4(4) . . ?
C3 C2 P1 123.1(4) . . ?
N1 C2 P1 119.1(3) . . ?
C2 C3 C4 124.3(4) . . ?
C2 C3 H3 117.8 . . ?
C4 C3 H3 117.8 . . ?
C5 C4 C3 117.4(4) . . ?
C5 C4 C12 124.3(4) . . ?
C3 C4 C12 118.2(4) . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 N1 106.1(4) . . ?
C7 C6 C5 133.2(4) . . ?
N1 C6 C5 120.7(4) . . ?
C6 C7 N2 105.6(4) . . ?
C6 C7 C8 133.0(4) . . ?
N2 C7 C8 121.5(4) . . ?
C9 C8 C7 120.1(5) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 116.5(5) . . ?
C8 C9 C16 124.7(5) . . ?
C10 C9 C16 118.8(4) . . ?
C11 C10 C9 124.4(4) . . ?
C11 C10 H10 117.8 . . ?
C9 C10 H10 117.8 . . ?
C10 C11 N2 118.2(4) . . ?
C10 C11 P2 123.0(4) . . ?
N2 C11 P2 118.6(3) . . ?
C4 C12 C13 110.6(4) . . ?
C4 C12 C14 110.7(4) . . ?
C13 C12 C14 109.6(4) . . ?
C4 C12 C15 109.0(4) . . ?
C13 C12 C15 107.7(4) . . ?
C14 C12 C15 109.2(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C9 111.3(4) . . ?
C17 C16 C19 109.3(5) . . ?
C9 C16 C19 108.3(4) . . ?
C17 C16 C18 108.5(5) . . ?
C9 C16 C18 110.4(5) . . ?
C19 C16 C18 109.0(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C21 C22 118.0(6) . . ?
C26 C21 P1 122.4(5) . . ?
C22 C21 P1 119.0(4) . . ?
C23 C22 C21 122.4(6) . . ?
C23 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C24 C23 C22 119.7(6) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 119.8(7) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 120.1(7) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C21 C26 C25 119.7(7) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C32 C31 C36 119.5(5) . . ?
C32 C31 P1 123.8(4) . . ?
C36 C31 P1 116.6(4) . . ?
C31 C32 C33 119.3(6) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C34 C33 C32 120.8(7) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 119.6(6) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 120.7(6) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 120.1(6) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C42 C41 C46 120.2(5) . . ?
C42 C41 P2 117.9(4) . . ?
C46 C41 P2 121.8(4) . . ?
C41 C42 C43 119.9(5) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C44 C43 C42 120.2(5) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 120.0(5) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.6(5) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C41 119.1(5) . . ?
C45 C46 H46 120.4 . . ?
C41 C46 H46 120.4 . . ?
C52 C51 C56 118.8(5) . . ?
C52 C51 P2 124.2(4) . . ?
C56 C51 P2 116.7(4) . . ?
C51 C52 C53 118.5(6) . . ?
C51 C52 H52 120.7 . . ?
C53 C52 H52 120.7 . . ?
C54 C53 C52 122.7(7) . . ?
C54 C53 H53 118.7 . . ?
C52 C53 H53 118.7 . . ?
C53 C54 C55 119.2(6) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
C56 C55 C54 119.1(6) . . ?
C56 C55 H55 120.5 . . ?
C54 C55 H55 120.5 . . ?
C51 C56 C55 121.6(6) . . ?
C51 C56 H56 119.2 . . ?
C55 C56 H56 119.2 . . ?

_refine_diff_density_max         1.637
_refine_diff_density_min         -1.535
_refine_diff_density_rms         0.195

_shelxl_version_number           2014/5

####################################################################### 
# 
# 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_5_Cu5L2Br3
_database_code_depnum_ccdc_archive 'CCDC 1920384'
loop_
_audit_author_name
_audit_author_address
'Rong Shang' 'Hiroshima University'
_audit_update_record             
;
2019-06-01 deposited with the CCDC.	2019-07-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_5_Cu5L2Br3          
;
PROBLEM: Check Calcd Resid. Dens.  0.96A   From Cu5             3.67 eA-3
RESPONSE: Many crystals from different batches of recrystallisation  were measured, some with fuller strategies which provided higher  redundancies. However, all solutions revealed the same pentanuclear  moiety so we believe our structure solution is correct. The bonding  parameters are not discussed in the manuscropt. Due to the low  redundancy of the current data collection as well as the crystal  shape of a plate, the multi-scan absorption method can lead to  large artefacts in the electron density near heavy atoms.
;
_vrf_PLAT097_5_Cu5L2Br3          
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       3.63 eA-3
RESPONSE: Many crystals from different batches of recrystallisation  were measured, some with fuller strategies which provided higher  redundancies. However, all solutions revealed the same pentanuclear  moiety so we believe our structure solution is correct. The bonding  parameters are not discussed in the manuscropt. Due to the low  redundancy of the current data collection as well as the crystal  shape of a plate, the multi-scan absorption method can lead to  large artefacts in the electron density near heavy atoms.
;
_vrf_PLAT971_5_Cu5L2Br3_2        
;
PROBLEM: Check Calcd Resid. Dens.  0.96A   From Br2             3.28 eA-3
RESPONSE: Many crystals from different batches of recrystallisation  were measured, some with fuller strategies which provided higher  redundancies. However, all solutions revealed the same pentanuclear  moiety so we believe our structure solution is correct. The bonding  parameters are not discussed in the manuscropt. Due to the low  redundancy of the current data collection as well as the crystal  shape of a plate, the multi-scan absorption method can lead to  large artefacts in the electron density near heavy atoms.
;
# Added during the CSD deposition process: Saturday 01 June 2019 09:07 AM
# end Validation Reply Form

#data_20180213_390_0ma_a

_audit_creation_method           SHELXL-2014/5
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C94 H98 Br3 Cu5 F6 N6 O8 P4 S2'
_chemical_formula_weight         2299.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   29.878(2)
_cell_length_b                   13.1902(10)
_cell_length_c                   28.148(2)
_cell_angle_alpha                90
_cell_angle_beta                 117.0600(10)
_cell_angle_gamma                90
_cell_volume                     9878.7(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      26.36

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_F_000             4656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.073
_exptl_absorpt_coefficient_mu    2.447
_shelx_estimated_absorpt_T_min   0.696
_shelx_estimated_absorpt_T_max   0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51294
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.750
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             20103
_reflns_number_gt                14303
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1032P)²+71.9648P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20103
_refine_ls_number_parameters     1169
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0795
_refine_ls_wR_factor_ref         0.2276
_refine_ls_wR_factor_gt          0.2091
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.19760(3) 0.62141(5) 0.67934(3) 0.02789(18) Uani 1 1 d . . . . .
Br2 Br 0.30777(3) 0.60864(6) 0.85282(3) 0.02903(19) Uani 1 1 d . . . . .
Br3 Br 0.26257(4) 0.86648(6) 0.77465(4) 0.0446(2) Uani 1 1 d . . . . .
Cu1 Cu 0.28256(3) 0.63162(7) 0.71135(4) 0.0267(2) Uani 1 1 d . . . . .
Cu2 Cu 0.22229(3) 0.61741(7) 0.82033(4) 0.0264(2) Uani 1 1 d . . . . .
Cu3 Cu 0.25419(3) 0.50524(6) 0.76446(4) 0.0219(2) Uani 1 1 d . . . . .
Cu4 Cu 0.23581(3) 0.80227(7) 0.68397(4) 0.0301(2) Uani 1 1 d . . . . .
Cu5 Cu 0.26780(3) 0.78409(7) 0.85483(4) 0.0327(2) Uani 1 1 d . . . . .
S1 S 0.05466(9) 0.20570(18) 0.44397(10) 0.0447(5) Uani 1 1 d . . . . .
S2 S 0.40589(9) 0.2111(2) 1.04461(11) 0.0491(6) Uani 1 1 d . . . . .
P1 P 0.29851(7) 0.81676(14) 0.66338(8) 0.0246(4) Uani 1 1 d . . . . .
P2 P 0.31810(7) 0.42742(13) 0.75709(8) 0.0211(4) Uani 1 1 d . . . . .
P3 P 0.19936(7) 0.80451(14) 0.86420(7) 0.0233(4) Uani 1 1 d . . . . .
P4 P 0.19090(6) 0.41943(13) 0.76939(7) 0.0188(4) Uani 1 1 d . . . . .
F1 F 0.1055(3) 0.2043(6) 0.5474(2) 0.089(2) Uani 1 1 d . . . . .
F2 F 0.1112(2) 0.3420(5) 0.5129(2) 0.0676(17) Uani 1 1 d . . . . .
F3 F 0.1504(2) 0.2121(6) 0.5064(3) 0.086(2) Uani 1 1 d . . . . .
F4 F 0.4092(4) 0.3400(6) 0.9782(3) 0.098(3) Uani 1 1 d . . . . .
F5 F 0.4824(3) 0.2935(7) 1.0396(3) 0.094(3) Uani 1 1 d . . . . .
F6 F 0.4391(3) 0.1935(6) 0.9746(3) 0.082(2) Uani 1 1 d . . . . .
O1 O 0.0638(2) 0.2558(5) 0.4036(2) 0.0516(17) Uani 1 1 d . . . . .
O2 O 0.0127(3) 0.2466(6) 0.4494(3) 0.062(2) Uani 1 1 d . . . . .
O3 O 0.0594(3) 0.0975(5) 0.4449(3) 0.076(2) Uani 1 1 d . . . . .
O4 O 0.4145(4) 0.2847(7) 1.0854(4) 0.098(3) Uani 1 1 d . . . . .
O5 O 0.3561(3) 0.1930(9) 1.0074(4) 0.106(4) Uani 1 1 d . . . . .
O6 O 0.4366(3) 0.1239(8) 1.0706(4) 0.091(3) Uani 1 1 d . . . . .
O7 O 0.1691(2) 0.8710(4) 0.6371(2) 0.0376(13) Uani 1 1 d . . . . .
O8 O 0.3332(2) 0.8386(5) 0.9151(3) 0.0462(16) Uani 1 1 d . . . . .
N1 N 0.3788(2) 0.7354(4) 0.7509(2) 0.0181(11) Uani 1 1 d . . . . .
N2 N 0.3879(2) 0.5836(4) 0.7824(2) 0.0196(12) Uani 1 1 d . . . . .
N3 N 0.1263(2) 0.7258(4) 0.7701(2) 0.0189(12) Uani 1 1 d . . . . .
N4 N 0.12020(19) 0.5750(4) 0.7384(2) 0.0167(11) Uani 1 1 d . . . . .
N5 N 0.0950(3) 0.8866(6) 0.5624(3) 0.0372(16) Uani 1 1 d . . . . .
N6 N 0.4106(3) 0.8943(6) 0.9412(3) 0.050(2) Uani 1 1 d . . . . .
C1 C 0.3529(3) 0.6470(5) 0.7455(3) 0.0206(14) Uani 1 1 d . . . . .
C2 C 0.3612(3) 0.8214(5) 0.7203(3) 0.0218(14) Uani 1 1 d . . . . .
C3 C 0.3925(3) 0.9030(5) 0.7324(3) 0.0236(15) Uani 1 1 d . . . . .
H3 H 0.3799 0.9634 0.7124 0.028 Uiso 1 1 calc R U . . .
C4 C 0.4432(3) 0.9028(5) 0.7735(3) 0.0241(15) Uani 1 1 d . . . . .
C5 C 0.4608(3) 0.8142(5) 0.8017(3) 0.0248(15) Uani 1 1 d . . . . .
H5 H 0.4946 0.8104 0.8286 0.030 Uiso 1 1 calc R U . . .
C6 C 0.4292(2) 0.7284(5) 0.7911(3) 0.0199(14) Uani 1 1 d . . . . .
C7 C 0.4347(3) 0.6310(5) 0.8106(3) 0.0208(14) Uani 1 1 d . . . . .
C8 C 0.4759(3) 0.5749(5) 0.8480(3) 0.0251(15) Uani 1 1 d . . . . .
H8 H 0.5078 0.6068 0.8666 0.030 Uiso 1 1 calc R U . . .
C9 C 0.4708(3) 0.4770(6) 0.8576(3) 0.0284(16) Uani 1 1 d . . . . .
C10 C 0.4219(3) 0.4318(5) 0.8288(3) 0.0257(16) Uani 1 1 d . . . . .
H10 H 0.4179 0.3626 0.8355 0.031 Uiso 1 1 calc R U . . .
C11 C 0.3810(3) 0.4830(5) 0.7923(3) 0.0223(15) Uani 1 1 d . . . . .
C12 C 0.4766(3) 0.9972(6) 0.7850(3) 0.0320(18) Uani 1 1 d . . . . .
C13 C 0.4828(4) 1.0442(7) 0.8369(4) 0.057(3) Uani 1 1 d . . . . .
H13A H 0.4496 1.0588 0.8344 0.085 Uiso 1 1 calc R U . . .
H13B H 0.5020 1.1074 0.8435 0.085 Uiso 1 1 calc R U . . .
H13C H 0.5008 0.9969 0.8663 0.085 Uiso 1 1 calc R U . . .
C14 C 0.4538(4) 1.0763(7) 0.7414(4) 0.056(3) Uani 1 1 d . . . . .
H14A H 0.4453 1.0450 0.7068 0.084 Uiso 1 1 calc R U . . .
H14B H 0.4781 1.1311 0.7481 0.084 Uiso 1 1 calc R U . . .
H14C H 0.4233 1.1039 0.7413 0.084 Uiso 1 1 calc R U . . .
C15 C 0.5278(3) 0.9679(7) 0.7894(4) 0.047(2) Uani 1 1 d . . . . .
H15A H 0.5441 0.9189 0.8185 0.070 Uiso 1 1 calc R U . . .
H15B H 0.5489 1.0285 0.7968 0.070 Uiso 1 1 calc R U . . .
H15C H 0.5233 0.9374 0.7558 0.070 Uiso 1 1 calc R U . . .
C16 C 0.5138(3) 0.4099(7) 0.8953(4) 0.039(2) Uani 1 1 d . . . . .
C17 C 0.5619(4) 0.4669(9) 0.9227(5) 0.071(4) Uani 1 1 d . . . . .
H17A H 0.5693 0.5003 0.8960 0.107 Uiso 1 1 calc R U . . .
H17B H 0.5891 0.4199 0.9438 0.107 Uiso 1 1 calc R U . . .
H17C H 0.5588 0.5181 0.9462 0.107 Uiso 1 1 calc R U . . .
C18 C 0.5234(5) 0.3275(9) 0.8629(6) 0.093(5) Uani 1 1 d . . . . .
H18A H 0.4935 0.2848 0.8453 0.140 Uiso 1 1 calc R U . . .
H18B H 0.5520 0.2856 0.8867 0.140 Uiso 1 1 calc R U . . .
H18C H 0.5311 0.3591 0.8359 0.140 Uiso 1 1 calc R U . . .
C19 C 0.5003(5) 0.3615(15) 0.9350(6) 0.138(9) Uani 1 1 d . . . . .
H19A H 0.4820 0.4102 0.9459 0.207 Uiso 1 1 calc R U . . .
H19B H 0.5310 0.3403 0.9663 0.207 Uiso 1 1 calc R U . . .
H19C H 0.4791 0.3021 0.9188 0.207 Uiso 1 1 calc R U . . .
C20 C 0.2971(3) 0.9374(6) 0.6303(3) 0.0275(16) Uani 1 1 d . . . . .
C21 C 0.2661(3) 1.0140(6) 0.6321(3) 0.0375(19) Uani 1 1 d . . . . .
H21 H 0.2466 1.0030 0.6504 0.045 Uiso 1 1 calc R U . . .
C22 C 0.2632(4) 1.1071(7) 0.6072(4) 0.047(2) Uani 1 1 d . . . . .
H22 H 0.2425 1.1604 0.6088 0.057 Uiso 1 1 calc R U . . .
C23 C 0.2920(4) 1.1189(6) 0.5800(3) 0.042(2) Uani 1 1 d . . . . .
H23 H 0.2902 1.1813 0.5623 0.051 Uiso 1 1 calc R U . . .
C24 C 0.3228(3) 1.0440(7) 0.5779(3) 0.040(2) Uani 1 1 d . . . . .
H24 H 0.3423 1.0545 0.5595 0.048 Uiso 1 1 calc R U . . .
C25 C 0.3249(3) 0.9530(6) 0.6030(3) 0.0349(18) Uani 1 1 d . . . . .
H25 H 0.3458 0.9002 0.6014 0.042 Uiso 1 1 calc R U . . .
C26 C 0.3074(3) 0.7248(5) 0.6197(3) 0.0262(16) Uani 1 1 d . . . . .
C27 C 0.2654(3) 0.6857(6) 0.5772(3) 0.0374(19) Uani 1 1 d . . . . .
H27 H 0.2330 0.7012 0.5734 0.045 Uiso 1 1 calc R U . . .
C28 C 0.2703(4) 0.6246(7) 0.5404(3) 0.048(2) Uani 1 1 d . . . . .
H28 H 0.2409 0.6006 0.5106 0.058 Uiso 1 1 calc R U . . .
C29 C 0.3170(4) 0.5975(7) 0.5459(4) 0.053(3) Uani 1 1 d . . . . .
H29 H 0.3200 0.5547 0.5204 0.064 Uiso 1 1 calc R U . . .
C30 C 0.3591(4) 0.6333(7) 0.5889(4) 0.051(2) Uani 1 1 d . . . . .
H30 H 0.3915 0.6145 0.5932 0.061 Uiso 1 1 calc R U . . .
C31 C 0.3550(3) 0.6958(6) 0.6256(3) 0.0372(19) Uani 1 1 d . . . . .
H31 H 0.3845 0.7197 0.6553 0.045 Uiso 1 1 calc R U . . .
C32 C 0.3265(3) 0.3014(5) 0.7871(3) 0.0241(15) Uani 1 1 d . . . . .
C33 C 0.3197(3) 0.2132(6) 0.7572(4) 0.0349(19) Uani 1 1 d . . . . .
H33 H 0.3140 0.2167 0.7212 0.042 Uiso 1 1 calc R U . . .
C34 C 0.3214(4) 0.1202(6) 0.7811(4) 0.048(2) Uani 1 1 d . . . . .
H34 H 0.3174 0.0598 0.7612 0.057 Uiso 1 1 calc R U . . .
C35 C 0.3287(3) 0.1136(7) 0.8329(4) 0.051(3) Uani 1 1 d . . . . .
H35 H 0.3290 0.0493 0.8483 0.061 Uiso 1 1 calc R U . . .
C36 C 0.3357(3) 0.2014(7) 0.8627(4) 0.041(2) Uani 1 1 d . . . . .
H36 H 0.3411 0.1978 0.8987 0.049 Uiso 1 1 calc R U . . .
C37 C 0.3347(3) 0.2940(6) 0.8393(3) 0.0335(18) Uani 1 1 d . . . . .
H37 H 0.3397 0.3541 0.8597 0.040 Uiso 1 1 calc R U . . .
C38 C 0.3110(3) 0.4055(5) 0.6900(3) 0.0279(16) Uani 1 1 d . . . . .
C39 C 0.2643(3) 0.4143(5) 0.6470(3) 0.0291(17) Uani 1 1 d . . . . .
H39 H 0.2362 0.4311 0.6526 0.035 Uiso 1 1 calc R U . . .
C40 C 0.2579(4) 0.3990(7) 0.5954(4) 0.046(2) Uani 1 1 d . . . . .
H40 H 0.2255 0.4055 0.5658 0.055 Uiso 1 1 calc R U . . .
C41 C 0.2981(4) 0.3747(6) 0.5876(4) 0.045(2) Uani 1 1 d . . . . .
H41 H 0.2937 0.3648 0.5523 0.054 Uiso 1 1 calc R U . . .
C42 C 0.3453(4) 0.3641(8) 0.6300(4) 0.050(3) Uani 1 1 d . . . . .
H42 H 0.3732 0.3460 0.6242 0.060 Uiso 1 1 calc R U . . .
C43 C 0.3514(3) 0.3803(7) 0.6815(4) 0.042(2) Uani 1 1 d . . . . .
H43 H 0.3837 0.3739 0.7110 0.050 Uiso 1 1 calc R U . . .
C44 C 0.1526(2) 0.6363(5) 0.7788(3) 0.0202(14) Uani 1 1 d . . . . .
C45 C 0.1410(2) 0.8123(5) 0.8020(3) 0.0217(14) Uani 1 1 d . . . . .
C46 C 0.1094(3) 0.8941(5) 0.7854(3) 0.0223(15) Uani 1 1 d . . . . .
H46 H 0.1200 0.9543 0.8061 0.027 Uiso 1 1 calc R U . . .
C47 C 0.0618(3) 0.8952(5) 0.7392(3) 0.0225(15) Uani 1 1 d . . . . .
C48 C 0.0475(3) 0.8071(5) 0.7104(3) 0.0240(15) Uani 1 1 d . . . . .
H48 H 0.0155 0.8037 0.6799 0.029 Uiso 1 1 calc R U . . .
C49 C 0.0789(2) 0.7218(5) 0.7247(3) 0.0207(14) Uani 1 1 d . . . . .
C50 C 0.0749(2) 0.6246(5) 0.7043(3) 0.0192(14) Uani 1 1 d . . . . .
C51 C 0.0376(3) 0.5730(5) 0.6601(3) 0.0216(14) Uani 1 1 d . . . . .
H51 H 0.0076 0.6070 0.6367 0.026 Uiso 1 1 calc R U . . .
C52 C 0.0447(3) 0.4751(5) 0.6513(3) 0.0223(15) Uani 1 1 d . . . . .
C53 C 0.0904(2) 0.4256(5) 0.6868(3) 0.0205(14) Uani 1 1 d . . . . .
H53 H 0.0945 0.3561 0.6808 0.025 Uiso 1 1 calc R U . . .
C54 C 0.1286(2) 0.4739(5) 0.7292(3) 0.0193(14) Uani 1 1 d . . . . .
C55 C 0.0287(3) 0.9901(6) 0.7246(3) 0.0287(16) Uani 1 1 d . . . . .
C56 C 0.0291(4) 1.0388(7) 0.6757(4) 0.048(2) Uani 1 1 d . . . . .
H56A H 0.0637 1.0567 0.6839 0.072 Uiso 1 1 calc R U . . .
H56B H 0.0084 1.1001 0.6661 0.072 Uiso 1 1 calc R U . . .
H56C H 0.0157 0.9909 0.6459 0.072 Uiso 1 1 calc R U . . .
C57 C 0.0470(3) 1.0689(7) 0.7693(4) 0.050(3) Uani 1 1 d . . . . .
H57A H 0.0507 1.0370 0.8024 0.075 Uiso 1 1 calc R U . . .
H57B H 0.0225 1.1242 0.7596 0.075 Uiso 1 1 calc R U . . .
H57C H 0.0795 1.0960 0.7747 0.075 Uiso 1 1 calc R U . . .
C58 C -0.0248(3) 0.9607(7) 0.7123(4) 0.040(2) Uani 1 1 d . . . . .
H58A H -0.0384 0.9143 0.6818 0.061 Uiso 1 1 calc R U . . .
H58B H -0.0457 1.0217 0.7038 0.061 Uiso 1 1 calc R U . . .
H58C H -0.0245 0.9271 0.7435 0.061 Uiso 1 1 calc R U . . .
C59 C 0.0060(3) 0.4131(6) 0.6039(3) 0.0330(18) Uani 1 1 d . . . . .
C60 C -0.0402(3) 0.4769(7) 0.5699(4) 0.055(3) Uani 1 1 d . . . . .
H60A H -0.0568 0.4975 0.5914 0.082 Uiso 1 1 calc R U . . .
H60B H -0.0635 0.4369 0.5393 0.082 Uiso 1 1 calc R U . . .
H60C H -0.0298 0.5374 0.5572 0.082 Uiso 1 1 calc R U . . .
C61 C -0.0111(4) 0.3234(8) 0.6257(5) 0.070(4) Uani 1 1 d . . . . .
H61A H 0.0158 0.2728 0.6401 0.105 Uiso 1 1 calc R U . . .
H61B H -0.0411 0.2930 0.5969 0.105 Uiso 1 1 calc R U . . .
H61C H -0.0190 0.3468 0.6541 0.105 Uiso 1 1 calc R U . . .
C62 C 0.0312(4) 0.3776(10) 0.5709(4) 0.070(4) Uani 1 1 d . . . . .
H62A H 0.0479 0.4351 0.5636 0.104 Uiso 1 1 calc R U . . .
H62B H 0.0059 0.3492 0.5371 0.104 Uiso 1 1 calc R U . . .
H62C H 0.0562 0.3254 0.5906 0.104 Uiso 1 1 calc R U . . .
C63 C 0.1989(3) 0.9271(5) 0.8943(3) 0.0241(15) Uani 1 1 d . . . . .
C64 C 0.2355(3) 0.9974(6) 0.9006(3) 0.0347(18) Uani 1 1 d . . . . .
H64 H 0.2600 0.9815 0.8890 0.042 Uiso 1 1 calc R U . . .
C65 C 0.2367(4) 1.0910(6) 0.9237(4) 0.042(2) Uani 1 1 d . . . . .
H65 H 0.2615 1.1397 0.9273 0.051 Uiso 1 1 calc R U . . .
C66 C 0.2018(3) 1.1127(6) 0.9412(3) 0.040(2) Uani 1 1 d . . . . .
H66 H 0.2027 1.1765 0.9573 0.048 Uiso 1 1 calc R U . . .
C67 C 0.1660(3) 1.0443(6) 0.9359(3) 0.038(2) Uani 1 1 d . . . . .
H67 H 0.1420 1.0606 0.9481 0.046 Uiso 1 1 calc R U . . .
C68 C 0.1641(3) 0.9509(6) 0.9128(3) 0.0292(17) Uani 1 1 d . . . . .
H68 H 0.1391 0.9030 0.9094 0.035 Uiso 1 1 calc R U . . .
C69 C 0.1818(3) 0.7154(5) 0.9028(3) 0.0273(16) Uani 1 1 d . . . . .
C70 C 0.1329(3) 0.6881(6) 0.8893(3) 0.0324(18) Uani 1 1 d . . . . .
H70 H 0.1064 0.7142 0.8575 0.039 Uiso 1 1 calc R U . . .
C71 C 0.1217(4) 0.6229(7) 0.9214(4) 0.043(2) Uani 1 1 d . . . . .
H71 H 0.0879 0.6034 0.9110 0.052 Uiso 1 1 calc R U . . .
C72 C 0.1598(4) 0.5868(6) 0.9683(4) 0.045(2) Uani 1 1 d . . . . .
H72 H 0.1523 0.5438 0.9908 0.054 Uiso 1 1 calc R U . . .
C73 C 0.2084(4) 0.6132(6) 0.9824(4) 0.045(2) Uani 1 1 d . . . . .
H73 H 0.2345 0.5887 1.0150 0.053 Uiso 1 1 calc R U . . .
C74 C 0.2205(3) 0.6762(6) 0.9495(3) 0.0363(19) Uani 1 1 d . . . . .
H74 H 0.2546 0.6917 0.9589 0.044 Uiso 1 1 calc R U . . .
C75 C 0.1843(2) 0.2888(5) 0.7449(3) 0.0217(15) Uani 1 1 d . . . . .
C76 C 0.1871(3) 0.2063(6) 0.7764(3) 0.0322(18) Uani 1 1 d . . . . .
H76 H 0.1898 0.2168 0.8110 0.039 Uiso 1 1 calc R U . . .
C77 C 0.1862(3) 0.1088(6) 0.7581(4) 0.039(2) Uani 1 1 d . . . . .
H77 H 0.1890 0.0526 0.7804 0.047 Uiso 1 1 calc R U . . .
C78 C 0.1811(3) 0.0932(6) 0.7077(4) 0.038(2) Uani 1 1 d . . . . .
H78 H 0.1799 0.0261 0.6950 0.045 Uiso 1 1 calc R U . . .
C79 C 0.1778(3) 0.1741(6) 0.6756(3) 0.0340(19) Uani 1 1 d . . . . .
H79 H 0.1737 0.1629 0.6406 0.041 Uiso 1 1 calc R U . . .
C80 C 0.1803(3) 0.2728(6) 0.6943(3) 0.0325(18) Uani 1 1 d . . . . .
H80 H 0.1794 0.3288 0.6727 0.039 Uiso 1 1 calc R U . . .
C81 C 0.1951(3) 0.4045(5) 0.8356(3) 0.0201(14) Uani 1 1 d . . . . .
C82 C 0.1530(3) 0.3931(6) 0.8432(3) 0.0314(17) Uani 1 1 d . . . . .
H82 H 0.1206 0.3943 0.8135 0.038 Uiso 1 1 calc R U . . .
C83 C 0.1579(3) 0.3797(6) 0.8945(3) 0.0344(18) Uani 1 1 d . . . . .
H83 H 0.1288 0.3733 0.8999 0.041 Uiso 1 1 calc R U . . .
C84 C 0.2056(3) 0.3759(6) 0.9378(3) 0.0362(19) Uani 1 1 d . . . . .
H84 H 0.2090 0.3672 0.9727 0.043 Uiso 1 1 calc R U . . .
C85 C 0.2477(3) 0.3846(6) 0.9306(3) 0.0333(18) Uani 1 1 d . . . . .
H85 H 0.2802 0.3814 0.9602 0.040 Uiso 1 1 calc R U . . .
C86 C 0.2424(3) 0.3985(6) 0.8787(3) 0.0274(16) Uani 1 1 d . . . . .
H86 H 0.2714 0.4037 0.8732 0.033 Uiso 1 1 calc R U . . .
C87 C 0.1394(3) 0.8471(6) 0.5918(4) 0.038(2) Uani 1 1 d . . . . .
H87 H 0.1495 0.7940 0.5760 0.046 Uiso 1 1 calc R U . . .
C88 C 0.0623(4) 0.8557(9) 0.5071(4) 0.061(3) Uani 1 1 d . . . . .
H88A H 0.0568 0.9136 0.4833 0.092 Uiso 1 1 calc R U . . .
H88B H 0.0300 0.8324 0.5041 0.092 Uiso 1 1 calc R U . . .
H88C H 0.0783 0.8006 0.4971 0.092 Uiso 1 1 calc R U . . .
C89 C 0.0753(4) 0.9644(10) 0.5833(6) 0.089(5) Uani 1 1 d . . . . .
H89A H 0.0449 0.9395 0.5844 0.133 Uiso 1 1 calc R U . . .
H89B H 0.0671 1.0244 0.5604 0.133 Uiso 1 1 calc R U . . .
H89C H 0.1005 0.9823 0.6195 0.133 Uiso 1 1 calc R U . . .
C90 C 0.3688(4) 0.8566(8) 0.9067(4) 0.053(3) Uani 1 1 d . . . . .
H90 H 0.3655 0.8419 0.8722 0.064 Uiso 1 1 calc R U . . .
C91 C 0.4205(6) 0.9169(17) 0.9956(6) 0.134(8) Uani 1 1 d . . . . .
H91A H 0.4201 0.9905 1.0003 0.201 Uiso 1 1 calc R U . . .
H91B H 0.4535 0.8898 1.0205 0.201 Uiso 1 1 calc R U . . .
H91C H 0.3945 0.8856 1.0029 0.201 Uiso 1 1 calc R U . . .
C92 C 0.4487(5) 0.9332(15) 0.9267(6) 0.118(7) Uani 1 1 d . . . . .
H92A H 0.4393 0.9156 0.8896 0.177 Uiso 1 1 calc R U . . .
H92B H 0.4813 0.9030 0.9501 0.177 Uiso 1 1 calc R U . . .
H92C H 0.4508 1.0071 0.9308 0.177 Uiso 1 1 calc R U . . .
C93 C 0.1075(4) 0.2412(8) 0.5043(4) 0.049(2) Uani 1 1 d . . . . .
C94 C 0.4350(5) 0.2597(10) 1.0069(4) 0.063(3) 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
Br1 Cu1 2.2789(11) . ?
Br1 Cu4 2.6223(12) . ?
Br1 Cu3 2.6947(12) . ?
Br2 Cu2 2.2907(11) . ?
Br2 Cu5 2.6165(12) . ?
Br2 Cu3 2.6432(11) . ?
Br3 Cu5 2.4448(14) . ?
Br3 Cu4 2.4527(13) . ?
Cu1 C1 1.883(7) . ?
Cu1 Cu4 2.5752(13) . ?
Cu1 Cu3 2.6240(12) . ?
Cu2 C44 1.884(6) . ?
Cu2 Cu5 2.5347(13) . ?
Cu2 Cu3 2.6333(12) . ?
Cu3 P2 2.2590(19) . ?
Cu3 P4 2.2618(19) . ?
Cu4 O7 2.035(6) . ?
Cu4 P1 2.206(2) . ?
Cu5 O8 2.048(6) . ?
Cu5 P3 2.194(2) . ?
S1 O3 1.434(7) . ?
S1 O2 1.435(7) . ?
S1 O1 1.443(7) . ?
S1 C93 1.776(11) . ?
S2 O5 1.395(8) . ?
S2 O4 1.434(9) . ?
S2 O6 1.445(9) . ?
S2 C94 1.771(10) . ?
P1 C2 1.831(7) . ?
P1 C26 1.832(8) . ?
P1 C20 1.834(7) . ?
P2 C38 1.826(8) . ?
P2 C32 1.830(7) . ?
P2 C11 1.833(7) . ?
P3 C45 1.827(7) . ?
P3 C63 1.829(7) . ?
P3 C69 1.834(8) . ?
P4 C81 1.820(7) . ?
P4 C54 1.829(7) . ?
P4 C75 1.832(7) . ?
F1 C93 1.334(11) . ?
F2 C93 1.346(11) . ?
F3 C93 1.315(11) . ?
F4 C94 1.343(15) . ?
F5 C94 1.366(13) . ?
F6 C94 1.307(12) . ?
O7 C87 1.220(10) . ?
O8 C90 1.214(12) . ?
N1 C1 1.368(8) . ?
N1 C2 1.377(9) . ?
N1 C6 1.415(8) . ?
N2 C1 1.373(9) . ?
N2 C11 1.390(9) . ?
N2 C7 1.403(9) . ?
N3 C44 1.377(8) . ?
N3 C45 1.394(9) . ?
N3 C49 1.411(9) . ?
N4 C44 1.371(8) . ?
N4 C54 1.403(8) . ?
N4 C50 1.413(8) . ?
N5 C87 1.308(11) . ?
N5 C89 1.437(13) . ?
N5 C88 1.469(11) . ?
N6 C90 1.283(12) . ?
N6 C91 1.453(15) . ?
N6 C92 1.464(14) . ?
C2 C3 1.363(10) . ?
C3 C4 1.429(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(10) . ?
C4 C12 1.534(10) . ?
C5 C6 1.417(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.377(10) . ?
C7 C8 1.412(10) . ?
C8 C9 1.343(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.437(10) . ?
C9 C16 1.523(11) . ?
C10 C11 1.365(10) . ?
C10 H10 0.9500 . ?
C12 C14 1.515(12) . ?
C12 C13 1.518(12) . ?
C12 C15 1.528(11) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.489(13) . ?
C16 C19 1.491(14) . ?
C16 C18 1.529(16) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.380(11) . ?
C20 C21 1.388(11) . ?
C21 C22 1.397(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.369(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(11) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.380(11) . ?
C26 C31 1.406(11) . ?
C27 C28 1.370(13) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(15) . ?
C28 H28 0.9500 . ?
C29 C30 1.372(14) . ?
C29 H29 0.9500 . ?
C30 C31 1.372(12) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.379(11) . ?
C32 C33 1.395(10) . ?
C33 C34 1.388(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.377(15) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(13) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(12) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C43 1.371(11) . ?
C38 C39 1.374(11) . ?
C39 C40 1.390(12) . ?
C39 H39 0.9500 . ?
C40 C41 1.354(14) . ?
C40 H40 0.9500 . ?
C41 C42 1.379(14) . ?
C41 H41 0.9500 . ?
C42 C43 1.392(12) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C45 C46 1.368(10) . ?
C46 C47 1.426(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.370(10) . ?
C47 C55 1.531(10) . ?
C48 C49 1.402(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.388(9) . ?
C50 C51 1.411(9) . ?
C51 C52 1.350(10) . ?
C51 H51 0.9500 . ?
C52 C53 1.431(10) . ?
C52 C59 1.543(9) . ?
C53 C54 1.376(9) . ?
C53 H53 0.9500 . ?
C55 C58 1.522(11) . ?
C55 C56 1.523(12) . ?
C55 C57 1.530(11) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C62 1.515(13) . ?
C59 C61 1.523(13) . ?
C59 C60 1.525(12) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.382(11) . ?
C63 C68 1.392(10) . ?
C64 C65 1.388(11) . ?
C64 H64 0.9500 . ?
C65 C66 1.372(13) . ?
C65 H65 0.9500 . ?
C66 C67 1.354(13) . ?
C66 H66 0.9500 . ?
C67 C68 1.382(11) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C70 1.377(11) . ?
C69 C74 1.396(11) . ?
C70 C71 1.395(12) . ?
C70 H70 0.9500 . ?
C71 C72 1.377(13) . ?
C71 H71 0.9500 . ?
C72 C73 1.366(14) . ?
C72 H72 0.9500 . ?
C73 C74 1.409(13) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C76 1.380(11) . ?
C75 C80 1.391(11) . ?
C76 C77 1.381(11) . ?
C76 H76 0.9500 . ?
C77 C78 1.372(13) . ?
C77 H77 0.9500 . ?
C78 C79 1.372(12) . ?
C78 H78 0.9500 . ?
C79 C80 1.393(11) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C82 1.376(10) . ?
C81 C86 1.384(10) . ?
C82 C83 1.395(11) . ?
C82 H82 0.9500 . ?
C83 C84 1.393(12) . ?
C83 H83 0.9500 . ?
C84 C85 1.367(12) . ?
C84 H84 0.9500 . ?
C85 C86 1.407(11) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90 0.9500 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 Br1 Cu4 62.94(3) . . ?
Cu1 Br1 Cu3 63.03(3) . . ?
Cu4 Br1 Cu3 112.97(4) . . ?
Cu2 Br2 Cu5 61.78(3) . . ?
Cu2 Br2 Cu3 64.05(3) . . ?
Cu5 Br2 Cu3 112.94(4) . . ?
Cu5 Br3 Cu4 131.37(5) . . ?
C1 Cu1 Br1 172.9(2) . . ?
C1 Cu1 Cu4 112.7(2) . . ?
Br1 Cu1 Cu4 65.06(4) . . ?
C1 Cu1 Cu3 110.7(2) . . ?
Br1 Cu1 Cu3 66.25(3) . . ?
Cu4 Cu1 Cu3 117.00(4) . . ?
C44 Cu2 Br2 166.2(2) . . ?
C44 Cu2 Cu5 111.9(2) . . ?
Br2 Cu2 Cu5 65.44(4) . . ?
C44 Cu2 Cu3 107.6(2) . . ?
Br2 Cu2 Cu3 64.49(3) . . ?
Cu5 Cu2 Cu3 116.06(4) . . ?
P2 Cu3 P4 122.92(7) . . ?
P2 Cu3 Cu1 74.38(6) . . ?
P4 Cu3 Cu1 148.08(6) . . ?
P2 Cu3 Cu2 149.41(6) . . ?
P4 Cu3 Cu2 72.82(5) . . ?
Cu1 Cu3 Cu2 106.37(4) . . ?
P2 Cu3 Br2 98.36(6) . . ?
P4 Cu3 Br2 111.46(6) . . ?
Cu1 Cu3 Br2 89.65(4) . . ?
Cu2 Cu3 Br2 51.46(3) . . ?
P2 Cu3 Br1 113.05(6) . . ?
P4 Cu3 Br1 97.77(6) . . ?
Cu1 Cu3 Br1 50.72(3) . . ?
Cu2 Cu3 Br1 87.72(4) . . ?
Br2 Cu3 Br1 114.18(4) . . ?
O7 Cu4 P1 119.30(19) . . ?
O7 Cu4 Br3 106.25(17) . . ?
P1 Cu4 Br3 109.25(7) . . ?
O7 Cu4 Cu1 145.22(16) . . ?
P1 Cu4 Cu1 75.21(6) . . ?
Br3 Cu4 Cu1 96.59(4) . . ?
O7 Cu4 Br1 95.58(17) . . ?
P1 Cu4 Br1 117.93(6) . . ?
Br3 Cu4 Br1 107.11(4) . . ?
Cu1 Cu4 Br1 52.00(3) . . ?
O8 Cu5 P3 116.58(18) . . ?
O8 Cu5 Br3 104.2(2) . . ?
P3 Cu5 Br3 112.62(7) . . ?
O8 Cu5 Cu2 139.9(2) . . ?
P3 Cu5 Cu2 77.62(6) . . ?
Br3 Cu5 Cu2 103.53(5) . . ?
O8 Cu5 Br2 93.18(18) . . ?
P3 Cu5 Br2 124.79(7) . . ?
Br3 Cu5 Br2 102.20(4) . . ?
Cu2 Cu5 Br2 52.78(3) . . ?
O3 S1 O2 117.1(5) . . ?
O3 S1 O1 114.7(5) . . ?
O2 S1 O1 113.5(4) . . ?
O3 S1 C93 102.0(5) . . ?
O2 S1 C93 103.7(4) . . ?
O1 S1 C93 103.2(4) . . ?
O5 S2 O4 117.2(7) . . ?
O5 S2 O6 117.2(7) . . ?
O4 S2 O6 107.0(6) . . ?
O5 S2 C94 105.0(6) . . ?
O4 S2 C94 106.1(5) . . ?
O6 S2 C94 102.8(6) . . ?
C2 P1 C26 101.9(3) . . ?
C2 P1 C20 101.1(3) . . ?
C26 P1 C20 102.1(3) . . ?
C2 P1 Cu4 115.3(2) . . ?
C26 P1 Cu4 121.3(2) . . ?
C20 P1 Cu4 112.5(3) . . ?
C38 P2 C32 105.1(3) . . ?
C38 P2 C11 103.3(3) . . ?
C32 P2 C11 102.8(3) . . ?
C38 P2 Cu3 117.5(3) . . ?
C32 P2 Cu3 108.3(2) . . ?
C11 P2 Cu3 118.1(2) . . ?
C45 P3 C63 100.9(3) . . ?
C45 P3 C69 101.5(3) . . ?
C63 P3 C69 103.1(3) . . ?
C45 P3 Cu5 115.2(2) . . ?
C63 P3 Cu5 111.6(2) . . ?
C69 P3 Cu5 121.8(2) . . ?
C81 P4 C54 104.7(3) . . ?
C81 P4 C75 103.2(3) . . ?
C54 P4 C75 103.4(3) . . ?
C81 P4 Cu3 116.5(2) . . ?
C54 P4 Cu3 114.2(2) . . ?
C75 P4 Cu3 113.4(2) . . ?
C87 O7 Cu4 126.6(5) . . ?
C90 O8 Cu5 119.9(6) . . ?
C1 N1 C2 126.6(6) . . ?
C1 N1 C6 112.1(6) . . ?
C2 N1 C6 121.2(6) . . ?
C1 N2 C11 127.1(6) . . ?
C1 N2 C7 112.1(5) . . ?
C11 N2 C7 120.8(6) . . ?
C44 N3 C45 126.9(6) . . ?
C44 N3 C49 112.7(5) . . ?
C45 N3 C49 120.4(6) . . ?
C44 N4 C54 126.5(6) . . ?
C44 N4 C50 112.8(5) . . ?
C54 N4 C50 120.7(5) . . ?
C87 N5 C89 120.8(8) . . ?
C87 N5 C88 123.6(8) . . ?
C89 N5 C88 115.6(8) . . ?
C90 N6 C91 122.5(10) . . ?
C90 N6 C92 122.5(10) . . ?
C91 N6 C92 114.3(10) . . ?
N1 C1 N2 103.7(6) . . ?
N1 C1 Cu1 126.4(5) . . ?
N2 C1 Cu1 127.5(5) . . ?
C3 C2 N1 118.1(6) . . ?
C3 C2 P1 123.9(5) . . ?
N1 C2 P1 117.9(5) . . ?
C2 C3 C4 123.7(7) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
C5 C4 C3 117.0(6) . . ?
C5 C4 C12 121.9(7) . . ?
C3 C4 C12 121.1(6) . . ?
C4 C5 C6 121.0(7) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C6 N1 105.7(6) . . ?
C7 C6 C5 135.6(7) . . ?
N1 C6 C5 118.8(6) . . ?
C6 C7 N2 106.4(6) . . ?
C6 C7 C8 133.8(7) . . ?
N2 C7 C8 119.7(6) . . ?
C9 C8 C7 120.9(7) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 117.7(7) . . ?
C8 C9 C16 124.2(7) . . ?
C10 C9 C16 118.1(7) . . ?
C11 C10 C9 123.5(7) . . ?
C11 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
C10 C11 N2 117.4(6) . . ?
C10 C11 P2 123.8(5) . . ?
N2 C11 P2 118.8(5) . . ?
C14 C12 C13 108.1(8) . . ?
C14 C12 C15 107.7(8) . . ?
C13 C12 C15 110.2(8) . . ?
C14 C12 C4 112.3(6) . . ?
C13 C12 C4 108.5(7) . . ?
C15 C12 C4 110.0(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C19 110.8(10) . . ?
C17 C16 C9 112.1(7) . . ?
C19 C16 C9 109.9(8) . . ?
C17 C16 C18 105.5(9) . . ?
C19 C16 C18 109.4(12) . . ?
C9 C16 C18 109.0(8) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 119.5(7) . . ?
C25 C20 P1 122.1(6) . . ?
C21 C20 P1 118.4(6) . . ?
C20 C21 C22 120.8(8) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 117.4(9) . . ?
C23 C22 H22 121.3 . . ?
C21 C22 H22 121.3 . . ?
C24 C23 C22 122.5(8) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C23 C24 C25 118.8(8) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C20 C25 C24 121.0(8) . . ?
C20 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C27 C26 C31 118.2(7) . . ?
C27 C26 P1 118.5(6) . . ?
C31 C26 P1 123.3(6) . . ?
C28 C27 C26 120.5(9) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 121.1(9) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C30 C29 C28 119.0(9) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C31 C30 C29 120.7(10) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C26 120.4(8) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
C37 C32 C33 119.4(7) . . ?
C37 C32 P2 118.5(6) . . ?
C33 C32 P2 121.8(6) . . ?
C34 C33 C32 118.8(8) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C35 C34 C33 121.5(8) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C36 119.7(9) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C37 C36 C35 119.0(9) . . ?
C37 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C32 C37 C36 121.7(8) . . ?
C32 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C43 C38 C39 119.1(7) . . ?
C43 C38 P2 121.4(6) . . ?
C39 C38 P2 119.4(6) . . ?
C38 C39 C40 120.7(8) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C41 C40 C39 119.4(9) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C40 C41 C42 121.2(8) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C41 C42 C43 118.8(8) . . ?
C41 C42 H42 120.6 . . ?
C43 C42 H42 120.6 . . ?
C38 C43 C42 120.7(9) . . ?
C38 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
N4 C44 N3 103.1(5) . . ?
N4 C44 Cu2 126.9(5) . . ?
N3 C44 Cu2 127.1(5) . . ?
C46 C45 N3 117.4(6) . . ?
C46 C45 P3 125.5(5) . . ?
N3 C45 P3 117.1(5) . . ?
C45 C46 C47 124.5(6) . . ?
C45 C46 H46 117.7 . . ?
C47 C46 H46 117.7 . . ?
C48 C47 C46 116.4(6) . . ?
C48 C47 C55 123.0(6) . . ?
C46 C47 C55 120.6(6) . . ?
C47 C48 C49 121.5(7) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C50 C49 C48 134.5(7) . . ?
C50 C49 N3 105.7(6) . . ?
C48 C49 N3 119.7(6) . . ?
C49 C50 C51 134.0(6) . . ?
C49 C50 N4 105.7(6) . . ?
C51 C50 N4 120.3(6) . . ?
C52 C51 C50 119.7(7) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C51 C52 C53 119.2(6) . . ?
C51 C52 C59 123.2(7) . . ?
C53 C52 C59 117.6(6) . . ?
C54 C53 C52 123.1(6) . . ?
C54 C53 H53 118.4 . . ?
C52 C53 H53 118.4 . . ?
C53 C54 N4 116.9(6) . . ?
C53 C54 P4 124.4(5) . . ?
N4 C54 P4 118.4(5) . . ?
C58 C55 C56 110.1(7) . . ?
C58 C55 C57 107.8(7) . . ?
C56 C55 C57 108.1(7) . . ?
C58 C55 C47 109.6(6) . . ?
C56 C55 C47 108.5(6) . . ?
C57 C55 C47 112.9(6) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C62 C59 C61 111.0(9) . . ?
C62 C59 C60 110.3(8) . . ?
C61 C59 C60 108.0(8) . . ?
C62 C59 C52 107.9(7) . . ?
C61 C59 C52 108.7(7) . . ?
C60 C59 C52 111.0(6) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C68 118.9(7) . . ?
C64 C63 P3 118.6(6) . . ?
C68 C63 P3 122.5(6) . . ?
C63 C64 C65 120.4(8) . . ?
C63 C64 H64 119.8 . . ?
C65 C64 H64 119.8 . . ?
C66 C65 C64 119.5(8) . . ?
C66 C65 H65 120.3 . . ?
C64 C65 H65 120.3 . . ?
C67 C66 C65 120.9(8) . . ?
C67 C66 H66 119.6 . . ?
C65 C66 H66 119.6 . . ?
C66 C67 C68 120.4(8) . . ?
C66 C67 H67 119.8 . . ?
C68 C67 H67 119.8 . . ?
C67 C68 C63 120.0(8) . . ?
C67 C68 H68 120.0 . . ?
C63 C68 H68 120.0 . . ?
C70 C69 C74 119.0(8) . . ?
C70 C69 P3 123.8(6) . . ?
C74 C69 P3 117.1(6) . . ?
C69 C70 C71 121.2(8) . . ?
C69 C70 H70 119.4 . . ?
C71 C70 H70 119.4 . . ?
C72 C71 C70 119.8(9) . . ?
C72 C71 H71 120.1 . . ?
C70 C71 H71 120.1 . . ?
C73 C72 C71 119.8(9) . . ?
C73 C72 H72 120.1 . . ?
C71 C72 H72 120.1 . . ?
C72 C73 C74 121.1(8) . . ?
C72 C73 H73 119.4 . . ?
C74 C73 H73 119.4 . . ?
C69 C74 C73 119.0(8) . . ?
C69 C74 H74 120.5 . . ?
C73 C74 H74 120.5 . . ?
C76 C75 C80 119.3(7) . . ?
C76 C75 P4 122.4(6) . . ?
C80 C75 P4 118.1(6) . . ?
C75 C76 C77 120.8(8) . . ?
C75 C76 H76 119.6 . . ?
C77 C76 H76 119.6 . . ?
C78 C77 C76 119.9(8) . . ?
C78 C77 H77 120.1 . . ?
C76 C77 H77 120.1 . . ?
C77 C78 C79 120.3(7) . . ?
C77 C78 H78 119.8 . . ?
C79 C78 H78 119.8 . . ?
C78 C79 C80 120.2(7) . . ?
C78 C79 H79 119.9 . . ?
C80 C79 H79 119.9 . . ?
C75 C80 C79 119.6(8) . . ?
C75 C80 H80 120.2 . . ?
C79 C80 H80 120.2 . . ?
C82 C81 C86 119.8(7) . . ?
C82 C81 P4 121.9(6) . . ?
C86 C81 P4 118.1(5) . . ?
C81 C82 C83 120.2(7) . . ?
C81 C82 H82 119.9 . . ?
C83 C82 H82 119.9 . . ?
C84 C83 C82 119.4(7) . . ?
C84 C83 H83 120.3 . . ?
C82 C83 H83 120.3 . . ?
C85 C84 C83 120.9(8) . . ?
C85 C84 H84 119.6 . . ?
C83 C84 H84 119.6 . . ?
C84 C85 C86 119.1(8) . . ?
C84 C85 H85 120.4 . . ?
C86 C85 H85 120.4 . . ?
C81 C86 C85 120.4(7) . . ?
C81 C86 H86 119.8 . . ?
C85 C86 H86 119.8 . . ?
O7 C87 N5 127.2(8) . . ?
O7 C87 H87 116.4 . . ?
N5 C87 H87 116.4 . . ?
N5 C88 H88A 109.5 . . ?
N5 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
N5 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N5 C89 H89A 109.5 . . ?
N5 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
N5 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O8 C90 N6 124.5(10) . . ?
O8 C90 H90 117.8 . . ?
N6 C90 H90 117.8 . . ?
N6 C91 H91A 109.5 . . ?
N6 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
N6 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N6 C92 H92A 109.5 . . ?
N6 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
N6 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
F3 C93 F1 107.3(8) . . ?
F3 C93 F2 106.3(9) . . ?
F1 C93 F2 103.4(8) . . ?
F3 C93 S1 113.0(7) . . ?
F1 C93 S1 112.7(8) . . ?
F2 C93 S1 113.4(7) . . ?
F6 C94 F4 108.7(9) . . ?
F6 C94 F5 106.9(10) . . ?
F4 C94 F5 106.5(10) . . ?
F6 C94 S2 113.8(8) . . ?
F4 C94 S2 110.0(9) . . ?
F5 C94 S2 110.7(7) . . ?

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
C2 N1 C1 N2 175.6(6) . . . . ?
C6 N1 C1 N2 -0.8(7) . . . . ?
C2 N1 C1 Cu1 -21.2(10) . . . . ?
C6 N1 C1 Cu1 162.5(5) . . . . ?
C11 N2 C1 N1 -178.5(6) . . . . ?
C7 N2 C1 N1 0.2(7) . . . . ?
C11 N2 C1 Cu1 18.5(10) . . . . ?
C7 N2 C1 Cu1 -162.8(5) . . . . ?
Cu4 Cu1 C1 N1 -7.2(7) . . . . ?
Cu3 Cu1 C1 N1 -140.4(5) . . . . ?
Cu4 Cu1 C1 N2 152.1(5) . . . . ?
Cu3 Cu1 C1 N2 19.0(7) . . . . ?
C1 N1 C2 C3 179.0(6) . . . . ?
C6 N1 C2 C3 -5.0(9) . . . . ?
C1 N1 C2 P1 -4.4(9) . . . . ?
C6 N1 C2 P1 171.6(5) . . . . ?
C26 P1 C2 C3 110.4(6) . . . . ?
C20 P1 C2 C3 5.3(7) . . . . ?
Cu4 P1 C2 C3 -116.3(6) . . . . ?
C26 P1 C2 N1 -66.0(6) . . . . ?
C20 P1 C2 N1 -171.1(5) . . . . ?
Cu4 P1 C2 N1 67.3(6) . . . . ?
N1 C2 C3 C4 2.9(11) . . . . ?
P1 C2 C3 C4 -173.5(6) . . . . ?
C2 C3 C4 C5 0.5(11) . . . . ?
C2 C3 C4 C12 179.8(7) . . . . ?
C3 C4 C5 C6 -1.9(11) . . . . ?
C12 C4 C5 C6 178.8(7) . . . . ?
C1 N1 C6 C7 1.1(7) . . . . ?
C2 N1 C6 C7 -175.5(6) . . . . ?
C1 N1 C6 C5 -179.7(6) . . . . ?
C2 N1 C6 C5 3.7(9) . . . . ?
C4 C5 C6 C7 178.8(7) . . . . ?
C4 C5 C6 N1 -0.1(10) . . . . ?
N1 C6 C7 N2 -0.9(7) . . . . ?
C5 C6 C7 N2 -179.9(7) . . . . ?
N1 C6 C7 C8 175.2(7) . . . . ?
C5 C6 C7 C8 -3.8(14) . . . . ?
C1 N2 C7 C6 0.5(8) . . . . ?
C11 N2 C7 C6 179.2(6) . . . . ?
C1 N2 C7 C8 -176.2(6) . . . . ?
C11 N2 C7 C8 2.5(10) . . . . ?
C6 C7 C8 C9 -176.8(8) . . . . ?
N2 C7 C8 C9 -1.1(11) . . . . ?
C7 C8 C9 C10 -0.2(11) . . . . ?
C7 C8 C9 C16 177.0(7) . . . . ?
C8 C9 C10 C11 0.2(11) . . . . ?
C16 C9 C10 C11 -177.2(7) . . . . ?
C9 C10 C11 N2 1.1(11) . . . . ?
C9 C10 C11 P2 -177.7(6) . . . . ?
C1 N2 C11 C10 176.1(7) . . . . ?
C7 N2 C11 C10 -2.5(10) . . . . ?
C1 N2 C11 P2 -5.1(9) . . . . ?
C7 N2 C11 P2 176.4(5) . . . . ?
C38 P2 C11 C10 -105.4(7) . . . . ?
C32 P2 C11 C10 3.8(7) . . . . ?
Cu3 P2 C11 C10 123.0(6) . . . . ?
C38 P2 C11 N2 75.8(6) . . . . ?
C32 P2 C11 N2 -175.0(5) . . . . ?
Cu3 P2 C11 N2 -55.8(6) . . . . ?
C5 C4 C12 C14 166.6(8) . . . . ?
C3 C4 C12 C14 -12.6(11) . . . . ?
C5 C4 C12 C13 -74.0(10) . . . . ?
C3 C4 C12 C13 106.8(9) . . . . ?
C5 C4 C12 C15 46.7(10) . . . . ?
C3 C4 C12 C15 -132.5(8) . . . . ?
C8 C9 C16 C17 3.2(13) . . . . ?
C10 C9 C16 C17 -179.6(9) . . . . ?
C8 C9 C16 C19 126.9(12) . . . . ?
C10 C9 C16 C19 -55.9(13) . . . . ?
C8 C9 C16 C18 -113.3(10) . . . . ?
C10 C9 C16 C18 63.9(11) . . . . ?
C2 P1 C20 C25 72.1(7) . . . . ?
C26 P1 C20 C25 -32.8(7) . . . . ?
Cu4 P1 C20 C25 -164.4(6) . . . . ?
C2 P1 C20 C21 -109.5(6) . . . . ?
C26 P1 C20 C21 145.7(6) . . . . ?
Cu4 P1 C20 C21 14.0(7) . . . . ?
C25 C20 C21 C22 -1.0(12) . . . . ?
P1 C20 C21 C22 -179.4(7) . . . . ?
C20 C21 C22 C23 1.1(13) . . . . ?
C21 C22 C23 C24 -1.0(14) . . . . ?
C22 C23 C24 C25 0.9(13) . . . . ?
C21 C20 C25 C24 0.8(12) . . . . ?
P1 C20 C25 C24 179.2(6) . . . . ?
C23 C24 C25 C20 -0.8(12) . . . . ?
C2 P1 C26 C27 166.9(6) . . . . ?
C20 P1 C26 C27 -88.9(6) . . . . ?
Cu4 P1 C26 C27 37.2(7) . . . . ?
C2 P1 C26 C31 -16.4(7) . . . . ?
C20 P1 C26 C31 87.9(7) . . . . ?
Cu4 P1 C26 C31 -146.1(6) . . . . ?
C31 C26 C27 C28 -3.4(12) . . . . ?
P1 C26 C27 C28 173.4(6) . . . . ?
C26 C27 C28 C29 2.6(13) . . . . ?
C27 C28 C29 C30 -0.5(14) . . . . ?
C28 C29 C30 C31 -0.6(15) . . . . ?
C29 C30 C31 C26 -0.4(14) . . . . ?
C27 C26 C31 C30 2.4(12) . . . . ?
P1 C26 C31 C30 -174.4(7) . . . . ?
C38 P2 C32 C37 177.7(6) . . . . ?
C11 P2 C32 C37 69.9(6) . . . . ?
Cu3 P2 C32 C37 -55.8(6) . . . . ?
C38 P2 C32 C33 -9.1(7) . . . . ?
C11 P2 C32 C33 -116.9(6) . . . . ?
Cu3 P2 C32 C33 117.3(6) . . . . ?
C37 C32 C33 C34 -0.1(11) . . . . ?
P2 C32 C33 C34 -173.2(7) . . . . ?
C32 C33 C34 C35 1.2(14) . . . . ?
C33 C34 C35 C36 -1.4(15) . . . . ?
C34 C35 C36 C37 0.6(14) . . . . ?
C33 C32 C37 C36 -0.7(11) . . . . ?
P2 C32 C37 C36 172.6(6) . . . . ?
C35 C36 C37 C32 0.5(12) . . . . ?
C32 P2 C38 C43 -74.4(7) . . . . ?
C11 P2 C38 C43 33.1(7) . . . . ?
Cu3 P2 C38 C43 165.1(6) . . . . ?
C32 P2 C38 C39 105.7(6) . . . . ?
C11 P2 C38 C39 -146.9(6) . . . . ?
Cu3 P2 C38 C39 -14.9(7) . . . . ?
C43 C38 C39 C40 -0.6(12) . . . . ?
P2 C38 C39 C40 179.4(6) . . . . ?
C38 C39 C40 C41 0.2(13) . . . . ?
C39 C40 C41 C42 0.5(14) . . . . ?
C40 C41 C42 C43 -1.0(14) . . . . ?
C39 C38 C43 C42 0.1(13) . . . . ?
P2 C38 C43 C42 -179.8(7) . . . . ?
C41 C42 C43 C38 0.6(14) . . . . ?
C54 N4 C44 N3 -179.3(6) . . . . ?
C50 N4 C44 N3 1.1(7) . . . . ?
C54 N4 C44 Cu2 18.8(10) . . . . ?
C50 N4 C44 Cu2 -160.8(5) . . . . ?
C45 N3 C44 N4 175.8(6) . . . . ?
C49 N3 C44 N4 -1.1(7) . . . . ?
C45 N3 C44 Cu2 -22.4(10) . . . . ?
C49 N3 C44 Cu2 160.7(5) . . . . ?
Br2 Cu2 C44 N4 76.7(11) . . . . ?
Cu5 Cu2 C44 N4 152.5(5) . . . . ?
Cu3 Cu2 C44 N4 23.9(7) . . . . ?
Br2 Cu2 C44 N3 -81.0(11) . . . . ?
Cu5 Cu2 C44 N3 -5.2(7) . . . . ?
Cu3 Cu2 C44 N3 -133.7(6) . . . . ?
C44 N3 C45 C46 178.9(7) . . . . ?
C49 N3 C45 C46 -4.4(10) . . . . ?
C44 N3 C45 P3 -4.2(9) . . . . ?
C49 N3 C45 P3 172.5(5) . . . . ?
C63 P3 C45 C46 2.5(7) . . . . ?
C69 P3 C45 C46 108.5(7) . . . . ?
Cu5 P3 C45 C46 -117.9(6) . . . . ?
C63 P3 C45 N3 -174.1(5) . . . . ?
C69 P3 C45 N3 -68.1(6) . . . . ?
Cu5 P3 C45 N3 65.5(6) . . . . ?
N3 C45 C46 C47 2.8(11) . . . . ?
P3 C45 C46 C47 -173.8(6) . . . . ?
C45 C46 C47 C48 0.4(11) . . . . ?
C45 C46 C47 C55 178.8(7) . . . . ?
C46 C47 C48 C49 -2.1(10) . . . . ?
C55 C47 C48 C49 179.6(7) . . . . ?
C47 C48 C49 C50 179.5(7) . . . . ?
C47 C48 C49 N3 0.4(10) . . . . ?
C44 N3 C49 C50 0.8(8) . . . . ?
C45 N3 C49 C50 -176.3(6) . . . . ?
C44 N3 C49 C48 -179.9(6) . . . . ?
C45 N3 C49 C48 3.0(10) . . . . ?
C48 C49 C50 C51 1.1(14) . . . . ?
N3 C49 C50 C51 -179.8(7) . . . . ?
C48 C49 C50 N4 -179.2(8) . . . . ?
N3 C49 C50 N4 -0.1(7) . . . . ?
C44 N4 C50 C49 -0.6(8) . . . . ?
C54 N4 C50 C49 179.8(6) . . . . ?
C44 N4 C50 C51 179.1(6) . . . . ?
C54 N4 C50 C51 -0.5(9) . . . . ?
C49 C50 C51 C52 -178.6(7) . . . . ?
N4 C50 C51 C52 1.8(10) . . . . ?
C50 C51 C52 C53 -0.6(10) . . . . ?
C50 C51 C52 C59 -179.9(7) . . . . ?
C51 C52 C53 C54 -1.9(10) . . . . ?
C59 C52 C53 C54 177.4(7) . . . . ?
C52 C53 C54 N4 3.1(10) . . . . ?
C52 C53 C54 P4 -170.6(5) . . . . ?
C44 N4 C54 C53 178.6(6) . . . . ?
C50 N4 C54 C53 -1.8(9) . . . . ?
C44 N4 C54 P4 -7.3(9) . . . . ?
C50 N4 C54 P4 172.2(5) . . . . ?
C81 P4 C54 C53 -115.1(6) . . . . ?
C75 P4 C54 C53 -7.3(7) . . . . ?
Cu3 P4 C54 C53 116.4(6) . . . . ?
C81 P4 C54 N4 71.4(5) . . . . ?
C75 P4 C54 N4 179.1(5) . . . . ?
Cu3 P4 C54 N4 -57.2(5) . . . . ?
C48 C47 C55 C58 46.3(10) . . . . ?
C46 C47 C55 C58 -131.9(7) . . . . ?
C48 C47 C55 C56 -73.9(9) . . . . ?
C46 C47 C55 C56 107.9(8) . . . . ?
C48 C47 C55 C57 166.4(8) . . . . ?
C46 C47 C55 C57 -11.8(10) . . . . ?
C51 C52 C59 C62 120.6(9) . . . . ?
C53 C52 C59 C62 -58.7(10) . . . . ?
C51 C52 C59 C61 -118.9(9) . . . . ?
C53 C52 C59 C61 61.8(10) . . . . ?
C51 C52 C59 C60 -0.3(11) . . . . ?
C53 C52 C59 C60 -179.6(7) . . . . ?
C45 P3 C63 C64 -113.8(6) . . . . ?
C69 P3 C63 C64 141.5(6) . . . . ?
Cu5 P3 C63 C64 9.1(7) . . . . ?
C45 P3 C63 C68 68.3(7) . . . . ?
C69 P3 C63 C68 -36.3(7) . . . . ?
Cu5 P3 C63 C68 -168.7(5) . . . . ?
C68 C63 C64 C65 -1.6(12) . . . . ?
P3 C63 C64 C65 -179.5(7) . . . . ?
C63 C64 C65 C66 1.3(13) . . . . ?
C64 C65 C66 C67 -0.6(14) . . . . ?
C65 C66 C67 C68 0.3(13) . . . . ?
C66 C67 C68 C63 -0.6(12) . . . . ?
C64 C63 C68 C67 1.3(11) . . . . ?
P3 C63 C68 C67 179.1(6) . . . . ?
C45 P3 C69 C70 -14.1(7) . . . . ?
C63 P3 C69 C70 90.1(7) . . . . ?
Cu5 P3 C69 C70 -143.7(5) . . . . ?
C45 P3 C69 C74 168.0(6) . . . . ?
C63 P3 C69 C74 -87.7(6) . . . . ?
Cu5 P3 C69 C74 38.4(6) . . . . ?
C74 C69 C70 C71 0.4(11) . . . . ?
P3 C69 C70 C71 -177.5(6) . . . . ?
C69 C70 C71 C72 1.7(12) . . . . ?
C70 C71 C72 C73 -1.6(13) . . . . ?
C71 C72 C73 C74 -0.6(13) . . . . ?
C70 C69 C74 C73 -2.5(11) . . . . ?
P3 C69 C74 C73 175.4(6) . . . . ?
C72 C73 C74 C69 2.7(12) . . . . ?
C81 P4 C75 C76 -5.0(7) . . . . ?
C54 P4 C75 C76 -113.8(6) . . . . ?
Cu3 P4 C75 C76 122.0(6) . . . . ?
C81 P4 C75 C80 -179.6(6) . . . . ?
C54 P4 C75 C80 71.5(6) . . . . ?
Cu3 P4 C75 C80 -52.6(6) . . . . ?
C80 C75 C76 C77 0.0(11) . . . . ?
P4 C75 C76 C77 -174.6(6) . . . . ?
C75 C76 C77 C78 -1.5(13) . . . . ?
C76 C77 C78 C79 1.0(13) . . . . ?
C77 C78 C79 C80 1.0(12) . . . . ?
C76 C75 C80 C79 2.0(11) . . . . ?
P4 C75 C80 C79 176.8(6) . . . . ?
C78 C79 C80 C75 -2.5(11) . . . . ?
C54 P4 C81 C82 25.8(7) . . . . ?
C75 P4 C81 C82 -82.0(6) . . . . ?
Cu3 P4 C81 C82 153.0(5) . . . . ?
C54 P4 C81 C86 -158.1(5) . . . . ?
C75 P4 C81 C86 94.1(6) . . . . ?
Cu3 P4 C81 C86 -30.9(6) . . . . ?
C86 C81 C82 C83 2.7(11) . . . . ?
P4 C81 C82 C83 178.7(6) . . . . ?
C81 C82 C83 C84 -1.3(12) . . . . ?
C82 C83 C84 C85 -0.3(12) . . . . ?
C83 C84 C85 C86 0.6(12) . . . . ?
C82 C81 C86 C85 -2.4(11) . . . . ?
P4 C81 C86 C85 -178.6(6) . . . . ?
C84 C85 C86 C81 0.8(12) . . . . ?
Cu4 O7 C87 N5 175.4(7) . . . . ?
C89 N5 C87 O7 -2.7(16) . . . . ?
C88 N5 C87 O7 177.6(9) . . . . ?
Cu5 O8 C90 N6 177.3(8) . . . . ?
C91 N6 C90 O8 2(2) . . . . ?
C92 N6 C90 O8 -167.7(13) . . . . ?
O3 S1 C93 F3 59.3(9) . . . . ?
O2 S1 C93 F3 -178.6(8) . . . . ?
O1 S1 C93 F3 -59.9(8) . . . . ?
O3 S1 C93 F1 -62.5(8) . . . . ?
O2 S1 C93 F1 59.6(8) . . . . ?
O1 S1 C93 F1 178.2(7) . . . . ?
O3 S1 C93 F2 -179.6(7) . . . . ?
O2 S1 C93 F2 -57.5(8) . . . . ?
O1 S1 C93 F2 61.2(7) . . . . ?
O5 S2 C94 F6 -67.8(11) . . . . ?
O4 S2 C94 F6 167.4(10) . . . . ?
O6 S2 C94 F6 55.3(11) . . . . ?
O5 S2 C94 F4 54.4(10) . . . . ?
O4 S2 C94 F4 -70.4(10) . . . . ?
O6 S2 C94 F4 177.4(8) . . . . ?
O5 S2 C94 F5 171.8(10) . . . . ?
O4 S2 C94 F5 47.0(11) . . . . ?
O6 S2 C94 F5 -65.1(10) . . . . ?

_refine_diff_density_max         3.633
_refine_diff_density_min         -1.244
_refine_diff_density_rms         0.177

_shelxl_version_number           2014/5

