# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_p
_database_code_depnum_ccdc_archive 'CCDC 1947011'
loop_
_audit_author_name
_audit_author_address
'Kuan-Guan Liu'
;the Cambridge Structural Database (CSD)
China
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '[(PPh3)2AgO2CFcCO2Ag(PPh3)2]2.7CH3OH'
_chemical_formula_sum            'C175 H164 Ag4 Fe2 O15 P8'
_chemical_formula_weight         3297.99

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'
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'
Fe Fe 0.3463 0.8444 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   13.2313(9)
_cell_length_b                   30.795(2)
_cell_length_c                   18.5560(12)
_cell_angle_alpha                90
_cell_angle_beta                 94.183(2)
_cell_angle_gamma                90
_cell_volume                     7540.5(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    28578
_cell_measurement_theta_min      2.913
_cell_measurement_theta_max      25.680

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             3388
_exptl_transmission_factor_min   0.859
_exptl_transmission_factor_max   0.919
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.846
_shelx_estimated_absorpt_T_min   0.863
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            90927
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.913
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_full        25.242
_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             28578
_reflns_number_gt                25715
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.961
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXL or DIAMOND'
_computing_publication_material  'Bruker SHELXL'
_refine_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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0672P)²+8.2846P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.368(14)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         28578
_refine_ls_number_parameters     1852
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0672
_refine_ls_wR_factor_gt          0.0638
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.99509(3) 0.21226(2) 1.20254(2) 0.02294(9) Uani 1 1 d . . . . .
Ag2 Ag 0.48020(3) 0.23819(2) 0.69026(2) 0.02243(9) Uani 1 1 d . . . . .
Ag3 Ag 0.61478(3) 0.44842(2) 0.17093(2) 0.02228(9) Uani 1 1 d . . . . .
Ag4 Ag 1.13079(3) 0.47320(2) 0.67869(2) 0.02293(9) Uani 1 1 d . . . . .
Fe1 Fe 0.73094(5) 0.18263(2) 0.94346(4) 0.01856(16) Uani 1 1 d . . . . .
O1 O 0.9129(4) 0.17011(15) 1.1071(2) 0.0444(12) Uani 1 1 d . . . . .
O2 O 0.9341(3) 0.23820(16) 1.0742(2) 0.0451(11) Uani 1 1 d . . . . .
O3 O 0.5336(3) 0.19033(17) 0.7841(2) 0.0461(12) Uani 1 1 d . . . . .
O4 O 0.5530(3) 0.25758(16) 0.8253(3) 0.0525(14) Uani 1 1 d . . . . .
C1 C 0.9099(4) 0.1999(2) 1.0610(3) 0.0327(15) Uani 1 1 d . . . . .
C2 C 0.8776(4) 0.18835(19) 0.9838(3) 0.0253(13) Uani 1 1 d . . . . .
C3 C 0.8580(4) 0.14553(19) 0.9567(3) 0.0259(13) Uani 1 1 d . . . . .
H3 H 0.8652 0.1180 0.9853 0.031 Uiso 1 1 calc R U . . .
C4 C 0.8268(4) 0.1487(2) 0.8821(3) 0.0256(13) Uani 1 1 d . . . . .
H4 H 0.8077 0.1240 0.8490 0.031 Uiso 1 1 calc R U . . .
C5 C 0.8269(4) 0.1935(2) 0.8631(3) 0.0299(14) Uani 1 1 d . . . . .
H5 H 0.8072 0.2058 0.8142 0.036 Uiso 1 1 calc R U . . .
C6 C 0.8576(4) 0.2177(2) 0.9253(3) 0.0280(13) Uani 1 1 d . . . . .
H6 H 0.8639 0.2500 0.9280 0.034 Uiso 1 1 calc R U . . .
C7 C 0.5875(4) 0.20073(18) 0.9079(3) 0.0256(12) Uani 1 1 d . . . . .
C8 C 0.5898(4) 0.15556(18) 0.9277(3) 0.0231(12) Uani 1 1 d . . . . .
H8 H 0.5704 0.1305 0.8952 0.028 Uiso 1 1 calc R U . . .
C9 C 0.6256(4) 0.15297(19) 1.0019(3) 0.0250(12) Uani 1 1 d . . . . .
H9 H 0.6362 0.1257 1.0306 0.030 Uiso 1 1 calc R U . . .
C10 C 0.6458(4) 0.1953(2) 1.0274(3) 0.0285(14) Uani 1 1 d . . . . .
H10 H 0.6724 0.2032 1.0775 0.034 Uiso 1 1 calc R U . . .
C11 C 0.6214(4) 0.22512(18) 0.9699(3) 0.0286(13) Uani 1 1 d . . . . .
H11 H 0.6280 0.2574 0.9726 0.034 Uiso 1 1 calc R U . . .
C12 C 0.5563(4) 0.2174(2) 0.8332(4) 0.0347(15) Uani 1 1 d . . . . .
Fe2 Fe 0.86248(6) 0.50384(2) 0.42204(4) 0.02124(16) Uani 1 1 d . . . . .
O5 O 0.6774(3) 0.43081(14) 0.3005(2) 0.0342(10) Uani 1 1 d . . . . .
O6 O 0.6596(3) 0.49940(14) 0.2649(2) 0.0361(10) Uani 1 1 d . . . . .
O7 O 1.0584(3) 0.45041(14) 0.5570(2) 0.0361(10) Uani 1 1 d . . . . .
O8 O 1.0487(3) 0.51951(14) 0.5856(2) 0.0354(10) Uani 1 1 d . . . . .
C21 C 0.6837(4) 0.4714(2) 0.3123(3) 0.0288(13) Uani 1 1 d . . . . .
C22 C 0.7183(4) 0.48628(19) 0.3866(3) 0.0256(13) Uani 1 1 d . . . . .
C23 C 0.7194(4) 0.5297(2) 0.4104(3) 0.0276(13) Uani 1 1 d . . . . .
H23 H 0.6983 0.5555 0.3804 0.033 Uiso 1 1 calc R U . . .
C24 C 0.7570(4) 0.5306(2) 0.4838(3) 0.0314(14) Uani 1 1 d . . . . .
H24 H 0.7666 0.5571 0.5146 0.038 Uiso 1 1 calc R U . . .
C25 C 0.7797(4) 0.48698(19) 0.5058(3) 0.0273(13) Uani 1 1 d . . . . .
H25 H 0.8070 0.4774 0.5549 0.033 Uiso 1 1 calc R U . . .
C26 C 0.7545(4) 0.45970(19) 0.4453(3) 0.0284(14) Uani 1 1 d . . . . .
H26 H 0.7620 0.4274 0.4442 0.034 Uiso 1 1 calc R U . . .
C27 C 1.0087(4) 0.49953(18) 0.4641(3) 0.0246(12) Uani 1 1 d . . . . .
C28 C 0.9914(4) 0.4695(2) 0.4063(3) 0.0277(12) Uani 1 1 d . . . . .
H28 H 0.9991 0.4372 0.4100 0.033 Uiso 1 1 calc R U . . .
C29 C 0.9591(4) 0.4929(2) 0.3428(3) 0.0317(14) Uani 1 1 d . . . . .
H29 H 0.9405 0.4801 0.2941 0.038 Uiso 1 1 calc R U . . .
C30 C 0.9589(4) 0.5380(2) 0.3607(3) 0.0350(16) Uani 1 1 d . . . . .
H30 H 0.9394 0.5623 0.3269 0.042 Uiso 1 1 calc R U . . .
C31 C 0.9886(4) 0.54203(19) 0.4350(3) 0.0274(13) Uani 1 1 d . . . . .
H31 H 0.9942 0.5699 0.4628 0.033 Uiso 1 1 calc R U . . .
C32 C 1.0398(4) 0.48910(17) 0.5430(3) 0.0224(12) Uani 1 1 d . . . . .
P1 P 0.88249(10) 0.23347(5) 1.29340(7) 0.0215(3) Uani 1 1 d . . . . .
C101 C 0.9216(4) 0.27705(17) 1.3556(3) 0.0219(11) Uani 1 1 d . . . . .
C102 C 0.8519(5) 0.3006(2) 1.3928(3) 0.0316(14) Uani 1 1 d . . . . .
H102 H 0.7814 0.2949 1.3845 0.038 Uiso 1 1 calc R U . . .
C103 C 0.8856(5) 0.3325(2) 1.4423(3) 0.0381(15) Uani 1 1 d . . . . .
H103 H 0.8380 0.3483 1.4679 0.046 Uiso 1 1 calc R U . . .
C104 C 0.9869(5) 0.3411(2) 1.4540(3) 0.0369(15) Uani 1 1 d . . . . .
H104 H 1.0093 0.3632 1.4871 0.044 Uiso 1 1 calc R U . . .
C105 C 1.0562(5) 0.3180(2) 1.4183(3) 0.0398(16) Uani 1 1 d . . . . .
H105 H 1.1265 0.3236 1.4277 0.048 Uiso 1 1 calc R U . . .
C106 C 1.0241(4) 0.28613(19) 1.3683(3) 0.0313(13) Uani 1 1 d . . . . .
H106 H 1.0724 0.2707 1.3428 0.038 Uiso 1 1 calc R U . . .
C107 C 0.8726(4) 0.18635(18) 1.3510(3) 0.0226(11) Uani 1 1 d . . . . .
C108 C 0.8810(4) 0.18788(19) 1.4258(3) 0.0264(12) Uani 1 1 d . . . . .
H108 H 0.8913 0.2150 1.4495 0.032 Uiso 1 1 calc R U . . .
C109 C 0.8747(4) 0.1506(2) 1.4665(3) 0.0296(14) Uani 1 1 d . . . . .
H109 H 0.8814 0.1522 1.5177 0.035 Uiso 1 1 calc R U . . .
C110 C 0.8586(4) 0.11083(19) 1.4327(3) 0.0301(13) Uani 1 1 d . . . . .
H110 H 0.8533 0.0851 1.4605 0.036 Uiso 1 1 calc R U . . .
C111 C 0.8504(4) 0.10890(19) 1.3580(3) 0.0326(14) Uani 1 1 d . . . . .
H111 H 0.8393 0.0818 1.3344 0.039 Uiso 1 1 calc R U . . .
C112 C 0.8583(4) 0.1461(2) 1.3179(3) 0.0280(13) Uani 1 1 d . . . . .
H112 H 0.8539 0.1443 1.2667 0.034 Uiso 1 1 calc R U . . .
C113 C 0.7510(4) 0.24582(19) 1.2641(3) 0.0253(12) Uani 1 1 d . . . . .
C114 C 0.6688(4) 0.22616(19) 1.2925(3) 0.0301(13) Uani 1 1 d . . . . .
H114 H 0.6794 0.2046 1.3288 0.036 Uiso 1 1 calc R U . . .
C115 C 0.5709(4) 0.2377(2) 1.2684(3) 0.0355(14) Uani 1 1 d . . . . .
H115 H 0.5146 0.2247 1.2889 0.043 Uiso 1 1 calc R U . . .
C116 C 0.5556(5) 0.2685(2) 1.2140(4) 0.0395(16) Uani 1 1 d . . . . .
H116 H 0.4887 0.2762 1.1966 0.047 Uiso 1 1 calc R U . . .
C117 C 0.6354(5) 0.2873(3) 1.1858(4) 0.055(2) Uani 1 1 d . . . . .
H117 H 0.6241 0.3087 1.1491 0.066 Uiso 1 1 calc R U . . .
C118 C 0.7337(5) 0.2763(2) 1.2093(4) 0.0451(18) Uani 1 1 d . . . . .
H118 H 0.7892 0.2895 1.1880 0.054 Uiso 1 1 calc R U . . .
P2 P 1.17250(10) 0.19168(4) 1.22328(7) 0.0193(3) Uani 1 1 d . . . . .
C201 C 1.1943(4) 0.13959(17) 1.2685(3) 0.0199(11) Uani 1 1 d . . . . .
C202 C 1.1291(4) 0.12617(19) 1.3199(3) 0.0259(13) Uani 1 1 d . . . . .
H202 H 1.0769 0.1452 1.3329 0.031 Uiso 1 1 calc R U . . .
C203 C 1.1387(5) 0.0859(2) 1.3524(3) 0.0313(13) Uani 1 1 d . . . . .
H203 H 1.0940 0.0774 1.3876 0.038 Uiso 1 1 calc R U . . .
C204 C 1.2143(5) 0.05799(19) 1.3330(3) 0.0325(14) Uani 1 1 d . . . . .
H204 H 1.2207 0.0300 1.3544 0.039 Uiso 1 1 calc R U . . .
C205 C 1.2799(5) 0.0705(2) 1.2829(3) 0.0362(15) Uani 1 1 d . . . . .
H205 H 1.3319 0.0512 1.2703 0.043 Uiso 1 1 calc R U . . .
C206 C 1.2707(4) 0.11116(18) 1.2506(3) 0.0275(12) Uani 1 1 d . . . . .
H206 H 1.3167 0.1196 1.2162 0.033 Uiso 1 1 calc R U . . .
C207 C 1.2445(4) 0.23061(17) 1.2805(3) 0.0202(11) Uani 1 1 d . . . . .
C208 C 1.2885(4) 0.22057(19) 1.3485(3) 0.0287(13) Uani 1 1 d . . . . .
H208 H 1.2873 0.1916 1.3659 0.034 Uiso 1 1 calc R U . . .
C209 C 1.3344(4) 0.2531(2) 1.3912(3) 0.0337(14) Uani 1 1 d . . . . .
H209 H 1.3637 0.2464 1.4381 0.040 Uiso 1 1 calc R U . . .
C210 C 1.3377(5) 0.2947(2) 1.3662(3) 0.0339(14) Uani 1 1 d . . . . .
H210 H 1.3693 0.3167 1.3958 0.041 Uiso 1 1 calc R U . . .
C211 C 1.2957(4) 0.30505(19) 1.2984(3) 0.0306(13) Uani 1 1 d . . . . .
H211 H 1.2993 0.3340 1.2811 0.037 Uiso 1 1 calc R U . . .
C212 C 1.2482(4) 0.27331(19) 1.2553(3) 0.0300(13) Uani 1 1 d . . . . .
H212 H 1.2181 0.2805 1.2088 0.036 Uiso 1 1 calc R U . . .
C213 C 1.2422(4) 0.18663(19) 1.1427(3) 0.0251(12) Uani 1 1 d . . . . .
C214 C 1.3463(4) 0.19386(18) 1.1438(3) 0.0299(13) Uani 1 1 d . . . . .
H214 H 1.3829 0.2034 1.1869 0.036 Uiso 1 1 calc R U . . .
C215 C 1.3959(5) 0.1869(2) 1.0816(4) 0.0421(16) Uani 1 1 d . . . . .
H215 H 1.4668 0.1920 1.0821 0.050 Uiso 1 1 calc R U . . .
C216 C 1.3443(5) 0.1730(2) 1.0199(4) 0.0435(17) Uani 1 1 d . . . . .
H216 H 1.3793 0.1678 0.9779 0.052 Uiso 1 1 calc R U . . .
C217 C 1.2411(5) 0.1663(2) 1.0184(3) 0.0451(17) Uani 1 1 d . . . . .
H217 H 1.2052 0.1569 0.9750 0.054 Uiso 1 1 calc R U . . .
C218 C 1.1896(5) 0.1732(2) 1.0793(3) 0.0313(14) Uani 1 1 d . . . . .
H218 H 1.1184 0.1688 1.0778 0.038 Uiso 1 1 calc R U . . .
P3 P 0.30021(10) 0.25548(4) 0.68224(7) 0.0205(3) Uani 1 1 d . . . . .
C301 C 0.2264(4) 0.25345(17) 0.7610(3) 0.0225(12) Uani 1 1 d . . . . .
C302 C 0.2777(4) 0.25478(18) 0.8301(3) 0.0296(13) Uani 1 1 d . . . . .
H302 H 0.3494 0.2573 0.8354 0.035 Uiso 1 1 calc R U . . .
C303 C 0.2215(5) 0.2523(2) 0.8912(3) 0.0375(15) Uani 1 1 d . . . . .
H303 H 0.2554 0.2526 0.9382 0.045 Uiso 1 1 calc R U . . .
C304 C 0.1181(5) 0.2493(2) 0.8837(3) 0.0373(15) Uani 1 1 d . . . . .
H304 H 0.0804 0.2475 0.9252 0.045 Uiso 1 1 calc R U . . .
C305 C 0.0687(5) 0.2490(2) 0.8157(3) 0.0359(15) Uani 1 1 d . . . . .
H305 H -0.0032 0.2476 0.8105 0.043 Uiso 1 1 calc R U . . .
C306 C 0.1227(4) 0.25072(19) 0.7555(3) 0.0311(13) Uani 1 1 d . . . . .
H306 H 0.0875 0.2500 0.7090 0.037 Uiso 1 1 calc R U . . .
C307 C 0.2308(4) 0.21708(18) 0.6214(3) 0.0230(11) Uani 1 1 d . . . . .
C308 C 0.2282(4) 0.17418(18) 0.6431(3) 0.0288(13) Uani 1 1 d . . . . .
H308 H 0.2590 0.1657 0.6888 0.035 Uiso 1 1 calc R U . . .
C309 C 0.1796(5) 0.14319(19) 0.5973(4) 0.0357(15) Uani 1 1 d . . . . .
H309 H 0.1761 0.1138 0.6126 0.043 Uiso 1 1 calc R U . . .
C310 C 0.1369(4) 0.1550(2) 0.5303(3) 0.0332(14) Uani 1 1 d . . . . .
H310 H 0.1058 0.1338 0.4990 0.040 Uiso 1 1 calc R U . . .
C311 C 0.1392(4) 0.1978(2) 0.5088(3) 0.0334(14) Uani 1 1 d . . . . .
H311 H 0.1088 0.2061 0.4628 0.040 Uiso 1 1 calc R U . . .
C312 C 0.1858(4) 0.22890(19) 0.5538(3) 0.0267(13) Uani 1 1 d . . . . .
H312 H 0.1872 0.2584 0.5387 0.032 Uiso 1 1 calc R U . . .
C313 C 0.2711(4) 0.30760(17) 0.6386(3) 0.0227(11) Uani 1 1 d . . . . .
C314 C 0.1891(4) 0.33357(17) 0.6541(3) 0.0275(12) Uani 1 1 d . . . . .
H314 H 0.1481 0.3257 0.6920 0.033 Uiso 1 1 calc R U . . .
C315 C 0.1678(4) 0.37065(19) 0.6143(3) 0.0314(13) Uani 1 1 d . . . . .
H315 H 0.1111 0.3880 0.6244 0.038 Uiso 1 1 calc R U . . .
C316 C 0.2273(5) 0.38292(19) 0.5603(3) 0.0303(13) Uani 1 1 d . . . . .
H316 H 0.2113 0.4084 0.5328 0.036 Uiso 1 1 calc R U . . .
C317 C 0.3106(5) 0.35812(18) 0.5459(3) 0.0330(13) Uani 1 1 d . . . . .
H317 H 0.3528 0.3668 0.5092 0.040 Uiso 1 1 calc R U . . .
C318 C 0.3324(4) 0.32039(18) 0.5852(3) 0.0269(12) Uani 1 1 d . . . . .
H318 H 0.3896 0.3033 0.5753 0.032 Uiso 1 1 calc R U . . .
P4 P 0.59050(10) 0.23263(5) 0.59050(7) 0.0227(3) Uani 1 1 d . . . . .
C401 C 0.5483(4) 0.18854(18) 0.5303(3) 0.0231(12) Uani 1 1 d . . . . .
C402 C 0.4476(4) 0.1750(2) 0.5283(3) 0.0303(13) Uani 1 1 d . . . . .
H402 H 0.4021 0.1888 0.5582 0.036 Uiso 1 1 calc R U . . .
C403 C 0.4134(5) 0.1416(2) 0.4833(4) 0.0350(15) Uani 1 1 d . . . . .
H403 H 0.3441 0.1333 0.4816 0.042 Uiso 1 1 calc R U . . .
C404 C 0.4788(5) 0.1202(2) 0.4406(3) 0.0395(15) Uani 1 1 d . . . . .
H404 H 0.4553 0.0968 0.4104 0.047 Uiso 1 1 calc R U . . .
C405 C 0.5779(5) 0.1332(2) 0.4424(4) 0.0418(16) Uani 1 1 d . . . . .
H405 H 0.6232 0.1188 0.4130 0.050 Uiso 1 1 calc R U . . .
C406 C 0.6127(4) 0.1666(2) 0.4860(3) 0.0343(14) Uani 1 1 d . . . . .
H406 H 0.6817 0.1752 0.4862 0.041 Uiso 1 1 calc R U . . .
C407 C 0.5924(4) 0.28086(18) 0.5333(3) 0.0246(12) Uani 1 1 d . . . . .
C408 C 0.5885(4) 0.2786(2) 0.4577(3) 0.0298(13) Uani 1 1 d . . . . .
H408 H 0.5851 0.2511 0.4344 0.036 Uiso 1 1 calc R U . . .
C409 C 0.5897(4) 0.3162(2) 0.4168(3) 0.0342(14) Uani 1 1 d . . . . .
H409 H 0.5876 0.3144 0.3656 0.041 Uiso 1 1 calc R U . . .
C410 C 0.5938(4) 0.3563(2) 0.4500(3) 0.0351(14) Uani 1 1 d . . . . .
H410 H 0.5955 0.3821 0.4219 0.042 Uiso 1 1 calc R U . . .
C411 C 0.5955(5) 0.3586(2) 0.5239(3) 0.0383(15) Uani 1 1 d . . . . .
H411 H 0.5965 0.3862 0.5469 0.046 Uiso 1 1 calc R U . . .
C412 C 0.5957(4) 0.3211(2) 0.5656(3) 0.0333(14) Uani 1 1 d . . . . .
H412 H 0.5980 0.3233 0.6167 0.040 Uiso 1 1 calc R U . . .
C413 C 0.7237(4) 0.21917(19) 0.6123(3) 0.0260(12) Uani 1 1 d . . . . .
C414 C 0.7448(4) 0.1838(2) 0.6562(3) 0.0315(13) Uani 1 1 d . . . . .
H414 H 0.6908 0.1678 0.6745 0.038 Uiso 1 1 calc R U . . .
C415 C 0.8447(5) 0.1714(2) 0.6740(3) 0.0363(15) Uani 1 1 d . . . . .
H415 H 0.8587 0.1466 0.7034 0.044 Uiso 1 1 calc R U . . .
C416 C 0.9234(4) 0.1951(2) 0.6491(3) 0.0365(15) Uani 1 1 d . . . . .
H416 H 0.9915 0.1864 0.6610 0.044 Uiso 1 1 calc R U . . .
C417 C 0.9031(4) 0.2315(2) 0.6067(3) 0.0367(15) Uani 1 1 d . . . . .
H417 H 0.9575 0.2481 0.5906 0.044 Uiso 1 1 calc R U . . .
C418 C 0.8030(4) 0.2439(2) 0.5872(3) 0.0290(13) Uani 1 1 d . . . . .
H418 H 0.7891 0.2686 0.5575 0.035 Uiso 1 1 calc R U . . .
P5 P 0.43724(10) 0.42687(4) 0.15370(7) 0.0188(3) Uani 1 1 d . . . . .
C501 C 0.3631(4) 0.42305(17) 0.2327(3) 0.0214(11) Uani 1 1 d . . . . .
C502 C 0.2575(4) 0.42571(19) 0.2258(3) 0.0276(12) Uani 1 1 d . . . . .
H502 H 0.2226 0.4284 0.1795 0.033 Uiso 1 1 calc R U . . .
C503 C 0.2036(5) 0.4243(2) 0.2883(3) 0.0366(15) Uani 1 1 d . . . . .
H503 H 0.1317 0.4258 0.2845 0.044 Uiso 1 1 calc R U . . .
C504 C 0.2553(5) 0.4207(2) 0.3548(3) 0.0387(15) Uani 1 1 d . . . . .
H504 H 0.2190 0.4199 0.3971 0.046 Uiso 1 1 calc R U . . .
C505 C 0.3594(5) 0.41829(19) 0.3608(3) 0.0320(13) Uani 1 1 d . . . . .
H505 H 0.3944 0.4158 0.4072 0.038 Uiso 1 1 calc R U . . .
C506 C 0.4133(4) 0.41939(18) 0.3002(3) 0.0270(12) Uani 1 1 d . . . . .
H506 H 0.4851 0.4176 0.3048 0.032 Uiso 1 1 calc R U . . .
C507 C 0.4219(4) 0.37564(17) 0.1049(3) 0.0201(11) Uani 1 1 d . . . . .
C508 C 0.3436(4) 0.34618(18) 0.1130(3) 0.0276(12) Uani 1 1 d . . . . .
H508 H 0.2938 0.3521 0.1461 0.033 Uiso 1 1 calc R U . . .
C509 C 0.3386(4) 0.30811(19) 0.0725(3) 0.0316(13) Uani 1 1 d . . . . .
H509 H 0.2849 0.2882 0.0777 0.038 Uiso 1 1 calc R U . . .
C510 C 0.4110(4) 0.29916(18) 0.0250(3) 0.0310(13) Uani 1 1 d . . . . .
H510 H 0.4082 0.2727 -0.0015 0.037 Uiso 1 1 calc R U . . .
C511 C 0.4878(4) 0.32856(19) 0.0157(3) 0.0283(13) Uani 1 1 d . . . . .
H511 H 0.5365 0.3228 -0.0182 0.034 Uiso 1 1 calc R U . . .
C512 C 0.4936(4) 0.36651(18) 0.0562(3) 0.0250(12) Uani 1 1 d . . . . .
H512 H 0.5472 0.3864 0.0505 0.030 Uiso 1 1 calc R U . . .
C513 C 0.3661(4) 0.46582(16) 0.0958(3) 0.0203(11) Uani 1 1 d . . . . .
C514 C 0.3215(4) 0.45514(18) 0.0279(3) 0.0240(12) Uani 1 1 d . . . . .
H514 H 0.3234 0.4260 0.0114 0.029 Uiso 1 1 calc R U . . .
C515 C 0.2747(4) 0.4866(2) -0.0156(3) 0.0315(14) Uani 1 1 d . . . . .
H515 H 0.2454 0.4792 -0.0622 0.038 Uiso 1 1 calc R U . . .
C516 C 0.2704(5) 0.5290(2) 0.0089(3) 0.0334(15) Uani 1 1 d . . . . .
H516 H 0.2373 0.5506 -0.0209 0.040 Uiso 1 1 calc R U . . .
C517 C 0.3137(4) 0.54001(19) 0.0759(3) 0.0328(14) Uani 1 1 d . . . . .
H517 H 0.3107 0.5691 0.0925 0.039 Uiso 1 1 calc R U . . .
C518 C 0.3612(4) 0.50878(19) 0.1188(3) 0.0289(13) Uani 1 1 d . . . . .
H518 H 0.3912 0.5166 0.1651 0.035 Uiso 1 1 calc R U . . .
P6 P 0.73367(10) 0.45601(5) 0.07735(7) 0.0208(3) Uani 1 1 d . . . . .
C601 C 0.6897(4) 0.49791(17) 0.0130(3) 0.0226(12) Uani 1 1 d . . . . .
C602 C 0.5875(4) 0.50854(19) 0.0064(3) 0.0293(13) Uani 1 1 d . . . . .
H602 H 0.5422 0.4944 0.0362 0.035 Uiso 1 1 calc R U . . .
C603 C 0.5506(4) 0.5394(2) -0.0430(3) 0.0361(15) Uani 1 1 d . . . . .
H603 H 0.4804 0.5463 -0.0469 0.043 Uiso 1 1 calc R U . . .
C604 C 0.6155(5) 0.5601(2) -0.0863(3) 0.0343(14) Uani 1 1 d . . . . .
H604 H 0.5905 0.5814 -0.1202 0.041 Uiso 1 1 calc R U . . .
C605 C 0.7176(5) 0.5498(2) -0.0799(4) 0.0388(16) Uani 1 1 d . . . . .
H605 H 0.7629 0.5642 -0.1095 0.047 Uiso 1 1 calc R U . . .
C606 C 0.7539(5) 0.5191(2) -0.0313(3) 0.0340(15) Uani 1 1 d . . . . .
H606 H 0.8240 0.5122 -0.0279 0.041 Uiso 1 1 calc R U . . .
C607 C 0.7415(4) 0.40732(17) 0.0220(3) 0.0228(12) Uani 1 1 d . . . . .
C608 C 0.7189(4) 0.40722(18) -0.0523(3) 0.0239(12) Uani 1 1 d . . . . .
H608 H 0.7014 0.4336 -0.0767 0.029 Uiso 1 1 calc R U . . .
C609 C 0.7218(4) 0.36903(19) -0.0909(3) 0.0278(13) Uani 1 1 d . . . . .
H609 H 0.7053 0.3691 -0.1416 0.033 Uiso 1 1 calc R U . . .
C610 C 0.7487(4) 0.33071(19) -0.0561(3) 0.0287(13) Uani 1 1 d . . . . .
H610 H 0.7505 0.3045 -0.0831 0.034 Uiso 1 1 calc R U . . .
C611 C 0.7728(4) 0.33005(18) 0.0172(3) 0.0293(13) Uani 1 1 d . . . . .
H611 H 0.7924 0.3036 0.0406 0.035 Uiso 1 1 calc R U . . .
C612 C 0.7685(4) 0.36827(18) 0.0572(3) 0.0273(12) Uani 1 1 d . . . . .
H612 H 0.7838 0.3678 0.1081 0.033 Uiso 1 1 calc R U . . .
C613 C 0.8666(4) 0.47014(19) 0.1006(3) 0.0220(11) Uani 1 1 d . . . . .
C614 C 0.9461(4) 0.44818(19) 0.0740(3) 0.0245(11) Uani 1 1 d . . . . .
H614 H 0.9331 0.4241 0.0428 0.029 Uiso 1 1 calc R U . . .
C615 C 1.0456(4) 0.4609(2) 0.0923(3) 0.0315(15) Uani 1 1 d . . . . .
H615 H 1.1003 0.4450 0.0747 0.038 Uiso 1 1 calc R U . . .
C616 C 1.0644(4) 0.4967(2) 0.1363(3) 0.0343(15) Uani 1 1 d . . . . .
H616 H 1.1322 0.5055 0.1489 0.041 Uiso 1 1 calc R U . . .
C617 C 0.9851(4) 0.5195(2) 0.1618(3) 0.0308(13) Uani 1 1 d . . . . .
H617 H 0.9980 0.5444 0.1913 0.037 Uiso 1 1 calc R U . . .
C618 C 0.8867(4) 0.50625(19) 0.1446(3) 0.0284(12) Uani 1 1 d . . . . .
H618 H 0.8322 0.5219 0.1629 0.034 Uiso 1 1 calc R U . . .
P7 P 1.01986(10) 0.45453(5) 0.77241(7) 0.0222(3) Uani 1 1 d . . . . .
C701 C 0.8895(4) 0.44225(17) 0.7426(3) 0.0223(11) Uani 1 1 d . . . . .
C702 C 0.8726(4) 0.4168(2) 0.6819(3) 0.0370(15) Uani 1 1 d . . . . .
H702 H 0.9283 0.4080 0.6559 0.044 Uiso 1 1 calc R U . . .
C703 C 0.7753(5) 0.4037(2) 0.6584(4) 0.0441(17) Uani 1 1 d . . . . .
H703 H 0.7648 0.3858 0.6168 0.053 Uiso 1 1 calc R U . . .
C704 C 0.6934(4) 0.4168(2) 0.6957(3) 0.0358(15) Uani 1 1 d . . . . .
H704 H 0.6269 0.4073 0.6806 0.043 Uiso 1 1 calc R U . . .
C705 C 0.7090(4) 0.4435(2) 0.7544(3) 0.0333(14) Uani 1 1 d . . . . .
H705 H 0.6526 0.4535 0.7787 0.040 Uiso 1 1 calc R U . . .
C706 C 0.8069(4) 0.4562(2) 0.7792(3) 0.0284(13) Uani 1 1 d . . . . .
H706 H 0.8171 0.4742 0.8207 0.034 Uiso 1 1 calc R U . . .
C707 C 1.0582(4) 0.41136(17) 0.8352(3) 0.0237(12) Uani 1 1 d . . . . .
C708 C 0.9904(4) 0.3899(2) 0.8774(3) 0.0334(14) Uani 1 1 d . . . . .
H708 H 0.9198 0.3953 0.8696 0.040 Uiso 1 1 calc R U . . .
C709 C 1.0248(4) 0.36100(19) 0.9298(3) 0.0327(14) Uani 1 1 d . . . . .
H709 H 0.9779 0.3467 0.9581 0.039 Uiso 1 1 calc R U . . .
C710 C 1.1271(5) 0.35257(19) 0.9417(3) 0.0366(15) Uani 1 1 d . . . . .
H710 H 1.1509 0.3333 0.9791 0.044 Uiso 1 1 calc R U . . .
C711 C 1.1945(5) 0.3723(2) 0.8990(3) 0.0344(14) Uani 1 1 d . . . . .
H711 H 1.2648 0.3660 0.9062 0.041 Uiso 1 1 calc R U . . .
C712 C 1.1607(4) 0.40114(19) 0.8459(3) 0.0286(13) Uani 1 1 d . . . . .
H712 H 1.2077 0.4142 0.8162 0.034 Uiso 1 1 calc R U . . .
C713 C 1.0114(4) 0.50185(18) 0.8300(3) 0.0222(11) Uani 1 1 d . . . . .
C714 C 1.0170(4) 0.49976(19) 0.9054(3) 0.0259(12) Uani 1 1 d . . . . .
H714 H 1.0247 0.4725 0.9291 0.031 Uiso 1 1 calc R U . . .
C715 C 1.0112(4) 0.53768(19) 0.9455(3) 0.0283(13) Uani 1 1 d . . . . .
H715 H 1.0156 0.5362 0.9967 0.034 Uiso 1 1 calc R U . . .
C716 C 0.9990(4) 0.57727(19) 0.9118(3) 0.0304(13) Uani 1 1 d . . . . .
H716 H 0.9935 0.6029 0.9397 0.036 Uiso 1 1 calc R U . . .
C717 C 0.9949(4) 0.5797(2) 0.8369(3) 0.0334(15) Uani 1 1 d . . . . .
H717 H 0.9879 0.6071 0.8134 0.040 Uiso 1 1 calc R U . . .
C718 C 1.0011(4) 0.5420(2) 0.7968(3) 0.0292(13) Uani 1 1 d . . . . .
H718 H 0.9981 0.5437 0.7456 0.035 Uiso 1 1 calc R U . . .
P8 P 1.31123(10) 0.48863(5) 0.69721(7) 0.0210(3) Uani 1 1 d . . . . .
C801 C 1.3777(4) 0.49236(17) 0.6155(3) 0.0226(12) Uani 1 1 d . . . . .
C802 C 1.3216(5) 0.5055(2) 0.5523(3) 0.0341(14) Uani 1 1 d . . . . .
H802 H 1.2510 0.5110 0.5532 0.041 Uiso 1 1 calc R U . . .
C803 C 1.3689(6) 0.5105(2) 0.4887(3) 0.0507(19) Uani 1 1 d . . . . .
H803 H 1.3310 0.5199 0.4461 0.061 Uiso 1 1 calc R U . . .
C804 C 1.4700(6) 0.5019(3) 0.4870(4) 0.056(2) Uani 1 1 d . . . . .
H804 H 1.5022 0.5053 0.4432 0.068 Uiso 1 1 calc R U . . .
C805 C 1.5252(5) 0.4882(2) 0.5484(4) 0.0452(19) Uani 1 1 d . . . . .
H805 H 1.5953 0.4819 0.5468 0.054 Uiso 1 1 calc R U . . .
C806 C 1.4795(4) 0.4837(2) 0.6118(3) 0.0354(14) Uani 1 1 d . . . . .
H806 H 1.5186 0.4744 0.6540 0.042 Uiso 1 1 calc R U . . .
C807 C 1.3369(4) 0.54015(18) 0.7431(3) 0.0235(12) Uani 1 1 d . . . . .
C808 C 1.4161(4) 0.5675(2) 0.7260(3) 0.0308(13) Uani 1 1 d . . . . .
H808 H 1.4615 0.5585 0.6916 0.037 Uiso 1 1 calc R U . . .
C809 C 1.4284(5) 0.6076(2) 0.7589(3) 0.0354(15) Uani 1 1 d . . . . .
H809 H 1.4821 0.6261 0.7467 0.042 Uiso 1 1 calc R U . . .
C810 C 1.3638(5) 0.6210(2) 0.8090(3) 0.0354(15) Uani 1 1 d . . . . .
H810 H 1.3725 0.6488 0.8310 0.043 Uiso 1 1 calc R U . . .
C811 C 1.2861(5) 0.59428(19) 0.8276(3) 0.0326(14) Uani 1 1 d . . . . .
H811 H 1.2422 0.6034 0.8629 0.039 Uiso 1 1 calc R U . . .
C812 C 1.2721(4) 0.55399(19) 0.7945(3) 0.0261(12) Uani 1 1 d . . . . .
H812 H 1.2181 0.5358 0.8070 0.031 Uiso 1 1 calc R U . . .
C813 C 1.3834(4) 0.44847(19) 0.7519(3) 0.0237(11) Uani 1 1 d . . . . .
C814 C 1.4199(4) 0.4567(2) 0.8224(3) 0.0328(14) Uani 1 1 d . . . . .
H814 H 1.4145 0.4849 0.8423 0.039 Uiso 1 1 calc R U . . .
C815 C 1.4649(5) 0.4232(2) 0.8640(3) 0.0406(16) Uani 1 1 d . . . . .
H815 H 1.4899 0.4289 0.9124 0.049 Uiso 1 1 calc R U . . .
C816 C 1.4735(5) 0.3823(2) 0.8361(4) 0.0420(17) Uani 1 1 d . . . . .
H816 H 1.5038 0.3597 0.8651 0.050 Uiso 1 1 calc R U . . .
C817 C 1.4381(5) 0.3739(2) 0.7656(4) 0.0403(15) Uani 1 1 d . . . . .
H817 H 1.4449 0.3458 0.7454 0.048 Uiso 1 1 calc R U . . .
C818 C 1.3924(4) 0.40726(19) 0.7248(3) 0.0318(14) Uani 1 1 d . . . . .
H818 H 1.3665 0.4014 0.6766 0.038 Uiso 1 1 calc R U . . .
C51 C 0.7755(6) 0.0468(3) 0.6953(4) 0.064(2) Uani 1 1 d . . . . .
H51A H 0.7622 0.0651 0.6524 0.095 Uiso 1 1 calc R U . . .
H51B H 0.7243 0.0238 0.6955 0.095 Uiso 1 1 calc R U . . .
H51C H 0.8430 0.0337 0.6944 0.095 Uiso 1 1 calc R U . . .
O101 O 0.7716(4) 0.07199(18) 0.7569(3) 0.0585(14) Uani 1 1 d . . . . .
H101 H 0.7138 0.0832 0.7577 0.088 Uiso 1 1 calc R U . . .
C52 C 0.5178(6) 0.0980(3) 0.6882(5) 0.072(3) Uani 1 1 d . . . . .
H52A H 0.4577 0.1167 0.6858 0.109 Uiso 1 1 calc R U . . .
H52B H 0.4968 0.0676 0.6906 0.109 Uiso 1 1 calc R U . . .
H52C H 0.5549 0.1025 0.6450 0.109 Uiso 1 1 calc R U . . .
O102 O 0.5817(4) 0.10857(18) 0.7510(3) 0.0593(14) Uani 1 1 d . . . . .
H10A H 0.5664 0.1333 0.7660 0.089 Uiso 1 1 calc R U . . .
C53 C 0.7702(7) 0.3009(3) 0.7517(4) 0.068(2) Uani 1 1 d . . . . .
H53A H 0.8025 0.3130 0.7103 0.102 Uiso 1 1 calc R U . . .
H53B H 0.7774 0.2692 0.7519 0.102 Uiso 1 1 calc R U . . .
H53C H 0.8027 0.3128 0.7966 0.102 Uiso 1 1 calc R U . . .
O103 O 0.6659(5) 0.31195(18) 0.7465(3) 0.0691(16) Uani 1 1 d . . . . .
H10B H 0.6327 0.2922 0.7654 0.104 Uiso 1 1 calc R U . . .
C54 C 0.9039(6) 0.3872(3) 0.2623(4) 0.065(2) Uani 1 1 d . . . . .
H54A H 0.9331 0.4084 0.2303 0.097 Uiso 1 1 calc R U . . .
H54B H 0.9463 0.3611 0.2655 0.097 Uiso 1 1 calc R U . . .
H54C H 0.9007 0.3998 0.3105 0.097 Uiso 1 1 calc R U . . .
O104 O 0.8087(5) 0.3765(2) 0.2352(3) 0.0774(18) Uani 1 1 d . . . . .
H10C H 0.7661 0.3862 0.2625 0.116 Uiso 1 1 calc R U . . .
C55 C 0.9102(8) 0.6349(3) 0.1704(5) 0.077(3) Uani 1 1 d . . . . .
H55A H 0.8455 0.6492 0.1562 0.116 Uiso 1 1 calc R U . . .
H55B H 0.9259 0.6138 0.1334 0.116 Uiso 1 1 calc R U . . .
H55C H 0.9641 0.6568 0.1755 0.116 Uiso 1 1 calc R U . . .
O105 O 0.9031(4) 0.6135(2) 0.2368(3) 0.0662(15) Uani 1 1 d . . . . .
H10D H 0.8461 0.6016 0.2373 0.099 Uiso 1 1 calc R U . . .
C56 C 0.6497(7) 0.5910(3) 0.1681(4) 0.071(3) Uani 1 1 d . . . . .
H56A H 0.5793 0.5833 0.1754 0.107 Uiso 1 1 calc R U . . .
H56B H 0.6732 0.5740 0.1279 0.107 Uiso 1 1 calc R U . . .
H56C H 0.6541 0.6220 0.1571 0.107 Uiso 1 1 calc R U . . .
O106 O 0.7118(4) 0.58156(17) 0.2323(3) 0.0580(13) Uani 1 1 d . . . . .
H10E H 0.7021 0.5558 0.2448 0.087 Uiso 1 1 calc R U . . .
C57 C 0.0457(5) 0.3264(2) 0.1355(5) 0.058(2) Uani 1 1 d . . . . .
H57A H 0.0148 0.3141 0.1774 0.087 Uiso 1 1 calc R U . . .
H57B H -0.0068 0.3402 0.1032 0.087 Uiso 1 1 calc R U . . .
H57C H 0.0963 0.3482 0.1520 0.087 Uiso 1 1 calc R U . . .
O107 O 0.0928(4) 0.29323(17) 0.0983(3) 0.0623(15) Uani 1 1 d . . . . .
H107 H 0.0553 0.2712 0.0958 0.093 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
Ag1 O1 2.392(4) . ?
Ag1 P1 2.4197(14) . ?
Ag1 P2 2.4347(14) . ?
Ag1 O2 2.585(5) . ?
Ag2 O3 2.350(4) . ?
Ag2 P3 2.4341(14) . ?
Ag2 P4 2.4454(14) . ?
Ag3 O6 2.389(4) . ?
Ag3 P6 2.4379(14) . ?
Ag3 P5 2.4395(13) . ?
Ag3 O5 2.544(4) . ?
Ag4 P7 2.4253(14) . ?
Ag4 O8 2.433(4) . ?
Ag4 P8 2.4339(14) . ?
Ag4 O7 2.488(4) . ?
Fe1 C10 2.025(6) . ?
Fe1 C3 2.032(5) . ?
Fe1 C2 2.036(5) . ?
Fe1 C11 2.039(5) . ?
Fe1 C7 2.040(5) . ?
Fe1 C6 2.042(6) . ?
Fe1 C9 2.043(5) . ?
Fe1 C8 2.046(5) . ?
Fe1 C4 2.051(6) . ?
Fe1 C5 2.055(6) . ?
O1 C1 1.252(8) . ?
O2 C1 1.243(7) . ?
O3 C12 1.256(8) . ?
O4 C12 1.245(7) . ?
C1 C2 1.507(8) . ?
C2 C6 1.421(8) . ?
C2 C3 1.429(8) . ?
C3 C4 1.419(8) . ?
C4 C5 1.423(9) . ?
C5 C6 1.408(8) . ?
C7 C11 1.419(8) . ?
C7 C8 1.438(7) . ?
C7 C12 1.507(8) . ?
C8 C9 1.426(7) . ?
C9 C10 1.405(8) . ?
C10 C11 1.427(8) . ?
Fe2 C25 2.033(5) . ?
Fe2 C27 2.037(5) . ?
Fe2 C26 2.041(6) . ?
Fe2 C31 2.041(5) . ?
Fe2 C24 2.042(6) . ?
Fe2 C22 2.045(5) . ?
Fe2 C29 2.045(6) . ?
Fe2 C28 2.047(5) . ?
Fe2 C23 2.051(6) . ?
Fe2 C30 2.059(6) . ?
O5 C21 1.271(7) . ?
O6 C21 1.255(7) . ?
O7 C32 1.240(6) . ?
O8 C32 1.226(7) . ?
C21 C22 1.492(8) . ?
C22 C23 1.407(8) . ?
C22 C26 1.418(8) . ?
C23 C24 1.415(8) . ?
C24 C25 1.429(9) . ?
C25 C26 1.422(8) . ?
C27 C28 1.423(8) . ?
C27 C31 1.433(8) . ?
C27 C32 1.527(7) . ?
C28 C29 1.419(8) . ?
C29 C30 1.429(9) . ?
C30 C31 1.412(8) . ?
P1 C107 1.813(6) . ?
P1 C101 1.821(5) . ?
P1 C113 1.825(5) . ?
C101 C106 1.387(7) . ?
C101 C102 1.394(8) . ?
C102 C103 1.395(8) . ?
C103 C104 1.369(9) . ?
C104 C105 1.369(9) . ?
C105 C106 1.396(8) . ?
C107 C108 1.385(7) . ?
C107 C112 1.390(8) . ?
C108 C109 1.380(8) . ?
C109 C110 1.384(8) . ?
C110 C111 1.383(8) . ?
C111 C112 1.375(8) . ?
C113 C114 1.382(8) . ?
C113 C118 1.391(8) . ?
C114 C115 1.385(8) . ?
C115 C116 1.388(9) . ?
C116 C117 1.344(10) . ?
C117 C118 1.384(9) . ?
P2 C213 1.819(5) . ?
P2 C207 1.823(5) . ?
P2 C201 1.824(5) . ?
C201 C202 1.395(8) . ?
C201 C206 1.396(7) . ?
C202 C203 1.382(8) . ?
C203 C204 1.385(9) . ?
C204 C205 1.372(8) . ?
C205 C206 1.390(8) . ?
C207 C208 1.386(7) . ?
C207 C212 1.397(8) . ?
C208 C209 1.390(8) . ?
C209 C210 1.364(9) . ?
C210 C211 1.375(8) . ?
C211 C212 1.384(8) . ?
C213 C218 1.386(8) . ?
C213 C214 1.395(8) . ?
C214 C215 1.385(8) . ?
C215 C216 1.360(10) . ?
C216 C217 1.378(9) . ?
C217 C218 1.378(8) . ?
P3 C301 1.817(5) . ?
P3 C313 1.827(5) . ?
P3 C307 1.834(6) . ?
C301 C306 1.371(8) . ?
C301 C302 1.408(7) . ?
C302 C303 1.403(8) . ?
C303 C304 1.368(8) . ?
C304 C305 1.378(8) . ?
C305 C306 1.369(8) . ?
C307 C308 1.383(8) . ?
C307 C312 1.396(8) . ?
C308 C309 1.402(8) . ?
C309 C310 1.377(9) . ?
C310 C311 1.378(9) . ?
C311 C312 1.385(8) . ?
C313 C318 1.383(8) . ?
C313 C314 1.395(7) . ?
C314 C315 1.378(8) . ?
C315 C316 1.373(8) . ?
C316 C317 1.382(8) . ?
C317 C318 1.391(8) . ?
P4 C401 1.820(6) . ?
P4 C407 1.827(6) . ?
P4 C413 1.827(5) . ?
C401 C402 1.393(8) . ?
C401 C406 1.400(8) . ?
C402 C403 1.379(8) . ?
C403 C404 1.383(9) . ?
C404 C405 1.370(9) . ?
C405 C406 1.367(8) . ?
C407 C412 1.377(8) . ?
C407 C408 1.402(8) . ?
C408 C409 1.388(8) . ?
C409 C410 1.378(9) . ?
C410 C411 1.372(9) . ?
C411 C412 1.389(9) . ?
C413 C414 1.375(8) . ?
C413 C418 1.403(8) . ?
C414 C415 1.393(8) . ?
C415 C416 1.378(9) . ?
C416 C417 1.384(9) . ?
C417 C418 1.400(8) . ?
P5 C507 1.823(6) . ?
P5 C513 1.825(5) . ?
P5 C501 1.826(5) . ?
C501 C506 1.379(7) . ?
C501 C502 1.396(7) . ?
C502 C503 1.406(8) . ?
C503 C504 1.372(9) . ?
C504 C505 1.376(8) . ?
C505 C506 1.375(8) . ?
C507 C512 1.385(7) . ?
C507 C508 1.393(7) . ?
C508 C509 1.392(8) . ?
C509 C510 1.377(8) . ?
C510 C511 1.380(8) . ?
C511 C512 1.389(8) . ?
C513 C514 1.391(7) . ?
C513 C518 1.393(8) . ?
C514 C515 1.378(8) . ?
C515 C516 1.385(9) . ?
C516 C517 1.374(9) . ?
C517 C518 1.371(8) . ?
P6 C607 1.824(6) . ?
P6 C601 1.825(5) . ?
P6 C613 1.832(5) . ?
C601 C606 1.387(8) . ?
C601 C602 1.388(7) . ?
C602 C603 1.384(8) . ?
C603 C604 1.375(8) . ?
C604 C605 1.385(8) . ?
C605 C606 1.370(8) . ?
C607 C608 1.390(7) . ?
C607 C612 1.402(7) . ?
C608 C609 1.379(8) . ?
C609 C610 1.379(8) . ?
C610 C611 1.376(8) . ?
C611 C612 1.395(8) . ?
C613 C614 1.372(7) . ?
C613 C618 1.394(8) . ?
C614 C615 1.391(8) . ?
C615 C616 1.383(9) . ?
C616 C617 1.378(8) . ?
C617 C618 1.379(8) . ?
P7 C701 1.812(5) . ?
P7 C713 1.815(6) . ?
P7 C707 1.816(6) . ?
C701 C702 1.376(8) . ?
C701 C706 1.396(7) . ?
C702 C703 1.389(8) . ?
C703 C704 1.387(9) . ?
C704 C705 1.369(9) . ?
C705 C706 1.399(8) . ?
C707 C712 1.392(7) . ?
C707 C708 1.399(8) . ?
C708 C709 1.371(8) . ?
C709 C710 1.380(8) . ?
C710 C711 1.377(9) . ?
C711 C712 1.376(8) . ?
C713 C718 1.383(8) . ?
C713 C714 1.397(7) . ?
C714 C715 1.390(8) . ?
C715 C716 1.374(8) . ?
C716 C717 1.388(8) . ?
C717 C718 1.386(9) . ?
P8 C801 1.812(5) . ?
P8 C807 1.821(6) . ?
P8 C813 1.825(6) . ?
C801 C806 1.380(8) . ?
C801 C802 1.400(8) . ?
C802 C803 1.385(8) . ?
C803 C804 1.367(10) . ?
C804 C805 1.373(10) . ?
C805 C806 1.369(9) . ?
C807 C812 1.395(8) . ?
C807 C808 1.398(8) . ?
C808 C809 1.384(9) . ?
C809 C810 1.371(9) . ?
C810 C811 1.380(9) . ?
C811 C812 1.390(8) . ?
C813 C818 1.374(8) . ?
C813 C814 1.384(8) . ?
C814 C815 1.394(9) . ?
C815 C816 1.371(10) . ?
C816 C817 1.380(9) . ?
C817 C818 1.389(8) . ?
C51 O101 1.386(8) . ?
C52 O102 1.427(9) . ?
C53 O103 1.418(10) . ?
C54 O104 1.362(9) . ?
C55 O105 1.406(9) . ?
C56 O106 1.425(9) . ?
C57 O107 1.405(9) . ?

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
O1 Ag1 P1 113.12(12) . . ?
O1 Ag1 P2 110.89(11) . . ?
P1 Ag1 P2 126.56(5) . . ?
O1 Ag1 O2 52.48(15) . . ?
P1 Ag1 O2 113.08(10) . . ?
P2 Ag1 O2 117.30(10) . . ?
O3 Ag2 P3 114.97(11) . . ?
O3 Ag2 P4 110.70(12) . . ?
P3 Ag2 P4 127.18(5) . . ?
O6 Ag3 P6 108.56(11) . . ?
O6 Ag3 P5 117.38(11) . . ?
P6 Ag3 P5 126.72(5) . . ?
O6 Ag3 O5 53.40(13) . . ?
P6 Ag3 O5 120.74(10) . . ?
P5 Ag3 O5 108.06(10) . . ?
P7 Ag4 O8 112.67(11) . . ?
P7 Ag4 P8 125.71(5) . . ?
O8 Ag4 P8 111.63(11) . . ?
P7 Ag4 O7 111.75(11) . . ?
O8 Ag4 O7 53.07(14) . . ?
P8 Ag4 O7 119.48(10) . . ?
C10 Fe1 C3 121.1(2) . . ?
C10 Fe1 C2 105.6(2) . . ?
C3 Fe1 C2 41.1(2) . . ?
C10 Fe1 C11 41.1(2) . . ?
C3 Fe1 C11 158.1(2) . . ?
C2 Fe1 C11 122.1(2) . . ?
C10 Fe1 C7 68.9(2) . . ?
C3 Fe1 C7 159.1(2) . . ?
C2 Fe1 C7 159.1(2) . . ?
C11 Fe1 C7 40.7(2) . . ?
C10 Fe1 C6 122.3(2) . . ?
C3 Fe1 C6 68.6(2) . . ?
C2 Fe1 C6 40.8(2) . . ?
C11 Fe1 C6 107.9(2) . . ?
C7 Fe1 C6 123.9(2) . . ?
C10 Fe1 C9 40.4(2) . . ?
C3 Fe1 C9 105.9(2) . . ?
C2 Fe1 C9 120.8(2) . . ?
C11 Fe1 C9 68.6(2) . . ?
C7 Fe1 C9 68.9(2) . . ?
C6 Fe1 C9 157.5(2) . . ?
C10 Fe1 C8 68.6(2) . . ?
C3 Fe1 C8 121.7(2) . . ?
C2 Fe1 C8 157.4(2) . . ?
C11 Fe1 C8 68.8(2) . . ?
C7 Fe1 C8 41.2(2) . . ?
C6 Fe1 C8 160.6(2) . . ?
C9 Fe1 C8 40.8(2) . . ?
C10 Fe1 C4 157.8(2) . . ?
C3 Fe1 C4 40.7(2) . . ?
C2 Fe1 C4 68.7(2) . . ?
C11 Fe1 C4 160.0(2) . . ?
C7 Fe1 C4 123.9(2) . . ?
C6 Fe1 C4 68.2(2) . . ?
C9 Fe1 C4 122.7(2) . . ?
C8 Fe1 C4 107.9(2) . . ?
C10 Fe1 C5 159.1(3) . . ?
C3 Fe1 C5 68.3(2) . . ?
C2 Fe1 C5 68.3(2) . . ?
C11 Fe1 C5 123.9(2) . . ?
C7 Fe1 C5 109.3(2) . . ?
C6 Fe1 C5 40.2(2) . . ?
C9 Fe1 C5 160.0(2) . . ?
C8 Fe1 C5 124.6(2) . . ?
C4 Fe1 C5 40.6(2) . . ?
C1 O1 Ag1 95.7(4) . . ?
C1 O2 Ag1 86.9(4) . . ?
C12 O3 Ag2 99.4(4) . . ?
O2 C1 O1 124.5(6) . . ?
O2 C1 C2 117.5(6) . . ?
O1 C1 C2 118.0(5) . . ?
C6 C2 C3 107.4(5) . . ?
C6 C2 C1 126.9(5) . . ?
C3 C2 C1 125.7(5) . . ?
C6 C2 Fe1 69.8(3) . . ?
C3 C2 Fe1 69.3(3) . . ?
C1 C2 Fe1 124.5(4) . . ?
C4 C3 C2 108.2(5) . . ?
C4 C3 Fe1 70.4(3) . . ?
C2 C3 Fe1 69.6(3) . . ?
C3 C4 C5 107.7(5) . . ?
C3 C4 Fe1 69.0(3) . . ?
C5 C4 Fe1 69.9(3) . . ?
C6 C5 C4 108.3(5) . . ?
C6 C5 Fe1 69.4(3) . . ?
C4 C5 Fe1 69.5(3) . . ?
C5 C6 C2 108.5(5) . . ?
C5 C6 Fe1 70.4(3) . . ?
C2 C6 Fe1 69.4(3) . . ?
C11 C7 C8 107.8(5) . . ?
C11 C7 C12 127.9(5) . . ?
C8 C7 C12 124.3(5) . . ?
C11 C7 Fe1 69.6(3) . . ?
C8 C7 Fe1 69.6(3) . . ?
C12 C7 Fe1 125.2(4) . . ?
C9 C8 C7 107.4(5) . . ?
C9 C8 Fe1 69.5(3) . . ?
C7 C8 Fe1 69.2(3) . . ?
C10 C9 C8 108.3(5) . . ?
C10 C9 Fe1 69.1(3) . . ?
C8 C9 Fe1 69.7(3) . . ?
C9 C10 C11 108.6(5) . . ?
C9 C10 Fe1 70.5(3) . . ?
C11 C10 Fe1 70.0(3) . . ?
C7 C11 C10 107.8(5) . . ?
C7 C11 Fe1 69.7(3) . . ?
C10 C11 Fe1 68.9(3) . . ?
O4 C12 O3 124.7(6) . . ?
O4 C12 C7 116.9(7) . . ?
O3 C12 C7 118.4(6) . . ?
C25 Fe2 C27 103.9(2) . . ?
C25 Fe2 C26 40.9(2) . . ?
C27 Fe2 C26 122.4(2) . . ?
C25 Fe2 C31 122.5(2) . . ?
C27 Fe2 C31 41.1(2) . . ?
C26 Fe2 C31 159.6(2) . . ?
C25 Fe2 C24 41.0(2) . . ?
C27 Fe2 C24 118.7(2) . . ?
C26 Fe2 C24 68.4(2) . . ?
C31 Fe2 C24 106.7(2) . . ?
C25 Fe2 C22 68.7(2) . . ?
C27 Fe2 C22 160.7(2) . . ?
C26 Fe2 C22 40.6(2) . . ?
C31 Fe2 C22 157.8(2) . . ?
C24 Fe2 C22 68.1(2) . . ?
C25 Fe2 C29 155.1(2) . . ?
C27 Fe2 C29 68.8(2) . . ?
C26 Fe2 C29 121.8(2) . . ?
C31 Fe2 C29 68.4(2) . . ?
C24 Fe2 C29 163.4(3) . . ?
C22 Fe2 C29 110.0(2) . . ?
C25 Fe2 C28 118.6(2) . . ?
C27 Fe2 C28 40.8(2) . . ?
C26 Fe2 C28 106.8(2) . . ?
C31 Fe2 C28 68.4(2) . . ?
C24 Fe2 C28 154.1(2) . . ?
C22 Fe2 C28 125.8(2) . . ?
C29 Fe2 C28 40.6(2) . . ?
C25 Fe2 C23 68.6(2) . . ?
C27 Fe2 C23 155.4(2) . . ?
C26 Fe2 C23 68.0(2) . . ?
C31 Fe2 C23 122.0(2) . . ?
C24 Fe2 C23 40.4(2) . . ?
C22 Fe2 C23 40.2(2) . . ?
C29 Fe2 C23 127.5(2) . . ?
C28 Fe2 C23 163.4(2) . . ?
C25 Fe2 C30 160.5(3) . . ?
C27 Fe2 C30 68.6(2) . . ?
C26 Fe2 C30 158.2(2) . . ?
C31 Fe2 C30 40.3(2) . . ?
C24 Fe2 C30 125.5(3) . . ?
C22 Fe2 C30 123.9(2) . . ?
C29 Fe2 C30 40.7(3) . . ?
C28 Fe2 C30 68.2(3) . . ?
C23 Fe2 C30 110.4(3) . . ?
C21 O5 Ag3 88.0(3) . . ?
C21 O6 Ag3 95.6(3) . . ?
C32 O7 Ag4 88.7(3) . . ?
C32 O8 Ag4 91.5(3) . . ?
O6 C21 O5 123.0(5) . . ?
O6 C21 C22 118.8(5) . . ?
O5 C21 C22 118.2(6) . . ?
C23 C22 C26 108.1(5) . . ?
C23 C22 C21 125.2(5) . . ?
C26 C22 C21 126.6(5) . . ?
C23 C22 Fe2 70.1(3) . . ?
C26 C22 Fe2 69.5(3) . . ?
C21 C22 Fe2 126.5(4) . . ?
C22 C23 C24 108.4(5) . . ?
C22 C23 Fe2 69.7(3) . . ?
C24 C23 Fe2 69.4(3) . . ?
C23 C24 C25 108.0(5) . . ?
C23 C24 Fe2 70.1(3) . . ?
C25 C24 Fe2 69.2(3) . . ?
C26 C25 C24 107.2(5) . . ?
C26 C25 Fe2 69.9(3) . . ?
C24 C25 Fe2 69.8(3) . . ?
C22 C26 C25 108.2(5) . . ?
C22 C26 Fe2 69.8(3) . . ?
C25 C26 Fe2 69.3(3) . . ?
C28 C27 C31 107.2(5) . . ?
C28 C27 C32 127.1(5) . . ?
C31 C27 C32 125.6(5) . . ?
C28 C27 Fe2 70.0(3) . . ?
C31 C27 Fe2 69.6(3) . . ?
C32 C27 Fe2 124.3(4) . . ?
C29 C28 C27 108.5(5) . . ?
C29 C28 Fe2 69.6(3) . . ?
C27 C28 Fe2 69.2(3) . . ?
C28 C29 C30 107.9(5) . . ?
C28 C29 Fe2 69.8(3) . . ?
C30 C29 Fe2 70.1(3) . . ?
C31 C30 C29 107.9(5) . . ?
C31 C30 Fe2 69.2(3) . . ?
C29 C30 Fe2 69.1(3) . . ?
C30 C31 C27 108.5(5) . . ?
C30 C31 Fe2 70.5(3) . . ?
C27 C31 Fe2 69.3(3) . . ?
O8 C32 O7 126.2(5) . . ?
O8 C32 C27 117.7(5) . . ?
O7 C32 C27 116.0(5) . . ?
C107 P1 C101 104.2(2) . . ?
C107 P1 C113 103.5(2) . . ?
C101 P1 C113 104.8(2) . . ?
C107 P1 Ag1 105.66(18) . . ?
C101 P1 Ag1 118.68(18) . . ?
C113 P1 Ag1 118.11(17) . . ?
C106 C101 C102 119.0(5) . . ?
C106 C101 P1 119.0(4) . . ?
C102 C101 P1 121.9(4) . . ?
C101 C102 C103 120.0(6) . . ?
C104 C103 C102 120.3(6) . . ?
C103 C104 C105 120.3(6) . . ?
C104 C105 C106 120.3(6) . . ?
C101 C106 C105 120.0(6) . . ?
C108 C107 C112 118.2(5) . . ?
C108 C107 P1 124.1(4) . . ?
C112 C107 P1 117.7(4) . . ?
C109 C108 C107 121.0(5) . . ?
C108 C109 C110 120.1(5) . . ?
C111 C110 C109 119.3(6) . . ?
C112 C111 C110 120.2(6) . . ?
C111 C112 C107 121.1(5) . . ?
C114 C113 C118 118.8(5) . . ?
C114 C113 P1 123.8(4) . . ?
C118 C113 P1 117.4(4) . . ?
C113 C114 C115 120.6(6) . . ?
C114 C115 C116 119.5(6) . . ?
C117 C116 C115 120.1(6) . . ?
C116 C117 C118 121.2(6) . . ?
C117 C118 C113 119.8(6) . . ?
C213 P2 C207 105.1(3) . . ?
C213 P2 C201 103.3(3) . . ?
C207 P2 C201 104.6(2) . . ?
C213 P2 Ag1 115.65(18) . . ?
C207 P2 Ag1 112.20(17) . . ?
C201 P2 Ag1 114.85(17) . . ?
C202 C201 C206 118.2(5) . . ?
C202 C201 P2 119.3(4) . . ?
C206 C201 P2 122.4(4) . . ?
C203 C202 C201 121.5(6) . . ?
C202 C203 C204 119.2(6) . . ?
C205 C204 C203 120.5(6) . . ?
C204 C205 C206 120.3(6) . . ?
C205 C206 C201 120.3(5) . . ?
C208 C207 C212 119.4(5) . . ?
C208 C207 P2 123.4(4) . . ?
C212 C207 P2 117.0(4) . . ?
C207 C208 C209 119.7(5) . . ?
C210 C209 C208 120.5(5) . . ?
C209 C210 C211 120.4(6) . . ?
C210 C211 C212 120.1(6) . . ?
C211 C212 C207 119.8(5) . . ?
C218 C213 C214 119.6(5) . . ?
C218 C213 P2 118.1(4) . . ?
C214 C213 P2 122.2(4) . . ?
C215 C214 C213 119.4(6) . . ?
C216 C215 C214 120.7(6) . . ?
C215 C216 C217 120.0(6) . . ?
C218 C217 C216 120.6(6) . . ?
C217 C218 C213 119.6(6) . . ?
C301 P3 C313 106.2(2) . . ?
C301 P3 C307 101.5(2) . . ?
C313 P3 C307 102.3(2) . . ?
C301 P3 Ag2 121.62(18) . . ?
C313 P3 Ag2 113.14(18) . . ?
C307 P3 Ag2 109.89(17) . . ?
C306 C301 C302 118.9(5) . . ?
C306 C301 P3 122.4(4) . . ?
C302 C301 P3 118.7(4) . . ?
C303 C302 C301 119.1(5) . . ?
C304 C303 C302 120.4(5) . . ?
C303 C304 C305 119.9(5) . . ?
C306 C305 C304 120.4(6) . . ?
C305 C306 C301 121.4(5) . . ?
C308 C307 C312 119.5(5) . . ?
C308 C307 P3 117.3(4) . . ?
C312 C307 P3 123.1(4) . . ?
C307 C308 C309 119.6(5) . . ?
C310 C309 C308 120.4(6) . . ?
C309 C310 C311 119.9(6) . . ?
C310 C311 C312 120.2(6) . . ?
C311 C312 C307 120.2(6) . . ?
C318 C313 C314 119.4(5) . . ?
C318 C313 P3 116.9(4) . . ?
C314 C313 P3 123.6(4) . . ?
C315 C314 C313 119.7(5) . . ?
C316 C315 C314 120.9(6) . . ?
C315 C316 C317 119.8(5) . . ?
C316 C317 C318 119.9(5) . . ?
C313 C318 C317 120.2(5) . . ?
C401 P4 C407 105.5(2) . . ?
C401 P4 C413 102.4(2) . . ?
C407 P4 C413 105.0(3) . . ?
C401 P4 Ag2 110.08(17) . . ?
C407 P4 Ag2 114.66(18) . . ?
C413 P4 Ag2 117.88(18) . . ?
C402 C401 C406 117.5(5) . . ?
C402 C401 P4 119.4(4) . . ?
C406 C401 P4 123.2(4) . . ?
C403 C402 C401 120.7(6) . . ?
C402 C403 C404 120.7(6) . . ?
C405 C404 C403 118.9(6) . . ?
C406 C405 C404 121.1(6) . . ?
C405 C406 C401 121.1(5) . . ?
C412 C407 C408 118.6(5) . . ?
C412 C407 P4 118.8(4) . . ?
C408 C407 P4 122.6(4) . . ?
C409 C408 C407 120.3(6) . . ?
C410 C409 C408 120.4(6) . . ?
C411 C410 C409 119.3(6) . . ?
C410 C411 C412 120.8(6) . . ?
C407 C412 C411 120.5(6) . . ?
C414 C413 C418 120.1(5) . . ?
C414 C413 P4 117.5(4) . . ?
C418 C413 P4 122.4(4) . . ?
C413 C414 C415 120.4(6) . . ?
C416 C415 C414 120.2(6) . . ?
C415 C416 C417 119.9(5) . . ?
C416 C417 C418 120.6(6) . . ?
C417 C418 C413 118.8(6) . . ?
C507 P5 C513 104.0(2) . . ?
C507 P5 C501 107.2(2) . . ?
C513 P5 C501 103.3(2) . . ?
C507 P5 Ag3 111.85(17) . . ?
C513 P5 Ag3 110.39(16) . . ?
C501 P5 Ag3 118.74(17) . . ?
C506 C501 C502 120.0(5) . . ?
C506 C501 P5 118.9(4) . . ?
C502 C501 P5 121.0(4) . . ?
C501 C502 C503 119.2(5) . . ?
C504 C503 C502 119.6(6) . . ?
C503 C504 C505 120.5(6) . . ?
C506 C505 C504 120.6(5) . . ?
C505 C506 C501 120.1(5) . . ?
C512 C507 C508 119.2(5) . . ?
C512 C507 P5 116.3(4) . . ?
C508 C507 P5 124.5(4) . . ?
C509 C508 C507 119.7(5) . . ?
C510 C509 C508 120.5(5) . . ?
C509 C510 C511 120.1(5) . . ?
C510 C511 C512 119.8(5) . . ?
C507 C512 C511 120.7(5) . . ?
C514 C513 C518 118.4(5) . . ?
C514 C513 P5 122.9(4) . . ?
C518 C513 P5 118.5(4) . . ?
C515 C514 C513 120.5(5) . . ?
C514 C515 C516 119.9(6) . . ?
C517 C516 C515 120.4(6) . . ?
C518 C517 C516 119.7(6) . . ?
C517 C518 C513 121.2(5) . . ?
C607 P6 C601 104.0(2) . . ?
C607 P6 C613 103.6(2) . . ?
C601 P6 C613 103.9(2) . . ?
C607 P6 Ag3 112.84(17) . . ?
C601 P6 Ag3 110.04(17) . . ?
C613 P6 Ag3 120.90(16) . . ?
C606 C601 C602 118.1(5) . . ?
C606 C601 P6 122.7(4) . . ?
C602 C601 P6 119.1(4) . . ?
C603 C602 C601 121.0(5) . . ?
C604 C603 C602 120.0(5) . . ?
C603 C604 C605 119.4(6) . . ?
C606 C605 C604 120.5(6) . . ?
C605 C606 C601 121.0(6) . . ?
C608 C607 C612 119.3(5) . . ?
C608 C607 P6 122.9(4) . . ?
C612 C607 P6 117.8(4) . . ?
C609 C608 C607 120.4(5) . . ?
C610 C609 C608 120.2(5) . . ?
C611 C610 C609 120.6(5) . . ?
C610 C611 C612 119.9(5) . . ?
C611 C612 C607 119.6(5) . . ?
C614 C613 C618 119.0(5) . . ?
C614 C613 P6 123.1(4) . . ?
C618 C613 P6 117.8(4) . . ?
C613 C614 C615 120.7(5) . . ?
C616 C615 C614 119.6(6) . . ?
C617 C616 C615 120.1(5) . . ?
C616 C617 C618 119.9(6) . . ?
C617 C618 C613 120.6(5) . . ?
C701 P7 C713 104.4(2) . . ?
C701 P7 C707 105.0(2) . . ?
C713 P7 C707 103.7(2) . . ?
C701 P7 Ag4 116.27(17) . . ?
C713 P7 Ag4 107.35(18) . . ?
C707 P7 Ag4 118.59(18) . . ?
C702 C701 C706 119.2(5) . . ?
C702 C701 P7 117.6(4) . . ?
C706 C701 P7 123.2(4) . . ?
C701 C702 C703 120.9(6) . . ?
C704 C703 C702 119.9(6) . . ?
C705 C704 C703 119.6(6) . . ?
C704 C705 C706 120.8(6) . . ?
C701 C706 C705 119.5(5) . . ?
C712 C707 C708 118.1(5) . . ?
C712 C707 P7 118.7(4) . . ?
C708 C707 P7 123.0(4) . . ?
C709 C708 C707 120.7(5) . . ?
C708 C709 C710 120.4(6) . . ?
C711 C710 C709 119.6(6) . . ?
C712 C711 C710 120.4(6) . . ?
C711 C712 C707 120.6(5) . . ?
C718 C713 C714 118.9(5) . . ?
C718 C713 P7 117.6(4) . . ?
C714 C713 P7 123.4(4) . . ?
C715 C714 C713 119.8(5) . . ?
C716 C715 C714 120.7(5) . . ?
C715 C716 C717 119.9(6) . . ?
C718 C717 C716 119.5(6) . . ?
C713 C718 C717 121.2(5) . . ?
C801 P8 C807 104.5(2) . . ?
C801 P8 C813 104.0(2) . . ?
C807 P8 C813 105.0(2) . . ?
C801 P8 Ag4 115.16(18) . . ?
C807 P8 Ag4 112.57(18) . . ?
C813 P8 Ag4 114.47(17) . . ?
C806 C801 C802 118.4(5) . . ?
C806 C801 P8 124.3(4) . . ?
C802 C801 P8 117.3(4) . . ?
C803 C802 C801 120.0(6) . . ?
C804 C803 C802 120.2(7) . . ?
C803 C804 C805 120.1(6) . . ?
C806 C805 C804 120.3(6) . . ?
C805 C806 C801 121.0(6) . . ?
C812 C807 C808 118.7(5) . . ?
C812 C807 P8 118.9(4) . . ?
C808 C807 P8 122.4(4) . . ?
C809 C808 C807 120.3(6) . . ?
C810 C809 C808 120.6(6) . . ?
C809 C810 C811 120.2(6) . . ?
C810 C811 C812 120.0(6) . . ?
C811 C812 C807 120.3(5) . . ?
C818 C813 C814 118.8(5) . . ?
C818 C813 P8 118.6(4) . . ?
C814 C813 P8 122.3(5) . . ?
C813 C814 C815 119.6(6) . . ?
C816 C815 C814 121.0(6) . . ?
C815 C816 C817 119.9(6) . . ?
C816 C817 C818 118.9(6) . . ?
C813 C818 C817 121.9(6) . . ?

_refine_diff_density_max         0.969
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_P
_database_code_depnum_ccdc_archive 'CCDC 1947012'
loop_
_audit_author_name
_audit_author_address
'Kuan-Guan Liu'
;the Cambridge Structural Database (CSD)
China
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C122.50 H108.50 Cu2 Fe O7 P6'
_chemical_formula_weight         2061.34

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'
Fe Fe 0.3463 0.8444 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   24.582(3)
_cell_length_b                   20.281(2)
_cell_length_c                   40.461(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     20172(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    14518
_cell_measurement_theta_min      2.834
_cell_measurement_theta_max      26.022


_exptl_crystal_description       block
_exptl_crystal_colour            bronze
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_F_000             8588
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.714
_shelx_estimated_absorpt_T_min   0.788
_shelx_estimated_absorpt_T_max   0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            178295
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.834
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             19852
_reflns_number_gt                14518
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXL or DIAMOND'
_computing_publication_material  'Bruker SHELXL'
_refine_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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0517P)²+46.0548P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19852
_refine_ls_number_parameters     1313
_refine_ls_number_restraints     229
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1398
_refine_ls_wR_factor_gt          0.1197
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.36858(2) 0.74576(2) 0.48990(2) 0.02098(9) Uani 1 1 d . . . . .
Cu2 Cu 0.62228(2) 0.60752(2) 0.25863(2) 0.02233(10) Uani 1 1 d . . . . .
Fe1 Fe 0.49795(2) 0.67921(2) 0.37448(2) 0.02616(12) Uani 1 1 d . . . . .
P1 P 0.42849(3) 0.74677(4) 0.53475(2) 0.02195(17) Uani 1 1 d . . . . .
P2 P 0.32005(3) 0.84273(4) 0.48217(2) 0.02166(17) Uani 1 1 d . . . . .
P3 P 0.32109(3) 0.64590(4) 0.48477(2) 0.02172(17) Uani 1 1 d . . . . .
P4 P 0.67368(3) 0.70551(4) 0.26390(2) 0.02297(17) Uani 1 1 d . . . . .
P6 P 0.56312(3) 0.61165(4) 0.21384(2) 0.02326(18) Uani 1 1 d . . . . .
O1 O 0.40488(9) 0.72418(11) 0.44470(5) 0.0298(5) Uani 1 1 d . . . . .
O2 O 0.43494(10) 0.82045(11) 0.42617(6) 0.0326(5) Uani 1 1 d . . . . .
O4 O 0.58582(10) 0.62421(12) 0.30403(5) 0.0314(5) Uani 1 1 d . . . . .
O5 O 0.54888(10) 0.53235(12) 0.32462(6) 0.0371(6) Uani 1 1 d . . . . .
O6 O 0.53100(12) 0.87168(16) 0.41245(8) 0.0545(8) Uani 1 1 d . . . . .
H6A H 0.5027 0.8485 0.4126 0.082 Uiso 1 1 calc R U . . .
O7 O 0.60566(15) 0.9105(2) 0.36779(9) 0.0769(11) Uani 1 1 d . . . . .
H7A H 0.5842 0.8989 0.3829 0.115 Uiso 1 1 calc R U . . .
O8 O 0.44705(15) 0.4774(2) 0.33571(10) 0.0758(10) Uani 1 1 d . . . . .
H8 H 0.4791 0.4912 0.3337 0.114 Uiso 1 1 calc R U . . .
C1 C 0.43029(13) 0.73058(17) 0.38919(8) 0.0268(7) Uani 1 1 d . . . . .
C2 C 0.41592(14) 0.66464(17) 0.38025(8) 0.0305(7) Uani 1 1 d . . . . .
H2 H 0.3985 0.6313 0.3951 0.037 Uiso 1 1 calc R U . . .
C3 C 0.43129(14) 0.6543(2) 0.34678(9) 0.0364(8) Uani 1 1 d . . . . .
H3 H 0.4265 0.6126 0.3339 0.044 Uiso 1 1 calc R U . . .
C4 C 0.45480(15) 0.7135(2) 0.33483(8) 0.0373(9) Uani 1 1 d . . . . .
H4 H 0.4695 0.7206 0.3121 0.045 Uiso 1 1 calc R U . . .
C5 C 0.45425(14) 0.76049(18) 0.36053(8) 0.0319(8) Uani 1 1 d . . . . .
H5 H 0.4685 0.8066 0.3591 0.038 Uiso 1 1 calc R U . . .
C6 C 0.54269(15) 0.64794(19) 0.41424(8) 0.0360(8) Uani 1 1 d . . . . .
H6 H 0.5292 0.6441 0.4375 0.043 Uiso 1 1 calc R U . . .
C7 C 0.53995(14) 0.59802(18) 0.38978(8) 0.0315(8) Uani 1 1 d . . . . .
H7 H 0.5246 0.5528 0.3928 0.038 Uiso 1 1 calc R U . . .
C8 C 0.56310(13) 0.62381(17) 0.35987(8) 0.0274(7) Uani 1 1 d . . . . .
C9 C 0.57982(14) 0.68946(18) 0.36679(8) 0.0321(8) Uani 1 1 d . . . . .
H9 H 0.5972 0.7204 0.3507 0.039 Uiso 1 1 calc R U . . .
C10 C 0.56695(14) 0.7043(2) 0.40014(9) 0.0374(9) Uani 1 1 d . . . . .
H10 H 0.5738 0.7472 0.4116 0.045 Uiso 1 1 calc R U . . .
C11 C 0.56587(13) 0.59062(17) 0.32686(8) 0.0278(7) Uani 1 1 d . . . . .
C12 C 0.42330(12) 0.76084(16) 0.42265(8) 0.0251(7) Uani 1 1 d . . . . .
C13 C 0.49961(12) 0.74698(16) 0.52170(8) 0.0242(7) Uani 1 1 d . . . . .
C14 C 0.51279(14) 0.78001(18) 0.49280(8) 0.0308(7) Uani 1 1 d . . . . .
H14 H 0.4847 0.7976 0.4793 0.037 Uiso 1 1 calc R U . . .
C15 C 0.56674(14) 0.78764(19) 0.48341(9) 0.0361(8) Uani 1 1 d . . . . .
H15 H 0.5756 0.8106 0.4637 0.043 Uiso 1 1 calc R U . . .
C16 C 0.60747(15) 0.7617(2) 0.50296(10) 0.0425(9) Uani 1 1 d . . . . .
H16 H 0.6444 0.7669 0.4966 0.051 Uiso 1 1 calc R U . . .
C17 C 0.59481(15) 0.7285(2) 0.53155(10) 0.0418(9) Uani 1 1 d . . . . .
H17 H 0.6231 0.7108 0.5449 0.050 Uiso 1 1 calc R U . . .
C18 C 0.54116(14) 0.72050(18) 0.54104(9) 0.0328(8) Uani 1 1 d . . . . .
H18 H 0.5326 0.6970 0.5607 0.039 Uiso 1 1 calc R U . . .
C19 C 0.42612(12) 0.67936(16) 0.56506(8) 0.0248(7) Uani 1 1 d . . . . .
C20 C 0.42970(13) 0.61487(17) 0.55362(8) 0.0296(7) Uani 1 1 d . . . . .
H20 H 0.4349 0.6070 0.5307 0.036 Uiso 1 1 calc R U . . .
C21 C 0.42578(14) 0.56196(18) 0.57518(9) 0.0339(8) Uani 1 1 d . . . . .
H21 H 0.4272 0.5182 0.5669 0.041 Uiso 1 1 calc R U . . .
C22 C 0.41980(15) 0.57298(19) 0.60884(9) 0.0387(9) Uani 1 1 d . . . . .
H22 H 0.4175 0.5368 0.6237 0.046 Uiso 1 1 calc R U . . .
C23 C 0.41726(18) 0.6366(2) 0.62051(9) 0.0479(10) Uani 1 1 d . . . . .
H23 H 0.4133 0.6443 0.6435 0.057 Uiso 1 1 calc R U . . .
C24 C 0.42047(16) 0.68953(19) 0.59892(9) 0.0384(9) Uani 1 1 d . . . . .
H24 H 0.4188 0.7332 0.6073 0.046 Uiso 1 1 calc R U . . .
C25 C 0.42595(13) 0.81758(16) 0.56262(7) 0.0245(7) Uani 1 1 d . . . . .
C26 C 0.47179(15) 0.85145(17) 0.57326(9) 0.0329(8) Uani 1 1 d . . . . .
H26 H 0.5067 0.8389 0.5653 0.039 Uiso 1 1 calc R U . . .
C27 C 0.46720(16) 0.90361(19) 0.59545(10) 0.0421(9) Uani 1 1 d . . . . .
H27 H 0.4989 0.9262 0.6026 0.051 Uiso 1 1 calc R U . . .
C28 C 0.41714(17) 0.92259(19) 0.60703(9) 0.0424(9) Uani 1 1 d . . . . .
H28 H 0.4142 0.9582 0.6222 0.051 Uiso 1 1 calc R U . . .
C29 C 0.37119(16) 0.88978(19) 0.59656(9) 0.0396(9) Uani 1 1 d . . . . .
H29 H 0.3365 0.9031 0.6044 0.047 Uiso 1 1 calc R U . . .
C30 C 0.37533(14) 0.83753(18) 0.57471(8) 0.0320(8) Uani 1 1 d . . . . .
H30 H 0.3434 0.8150 0.5679 0.038 Uiso 1 1 calc R U . . .
C31 C 0.27414(13) 0.85080(16) 0.44673(8) 0.0240(7) Uani 1 1 d . . . . .
C32 C 0.29560(14) 0.84002(18) 0.41526(8) 0.0311(8) Uani 1 1 d . . . . .
H32 H 0.3321 0.8255 0.4128 0.037 Uiso 1 1 calc R U . . .
C33 C 0.26360(15) 0.8504(2) 0.38760(8) 0.0386(9) Uani 1 1 d . . . . .
H33 H 0.2786 0.8437 0.3662 0.046 Uiso 1 1 calc R U . . .
C34 C 0.21012(15) 0.8706(2) 0.39066(9) 0.0398(9) Uani 1 1 d . . . . .
H34 H 0.1882 0.8767 0.3716 0.048 Uiso 1 1 calc R U . . .
C35 C 0.18883(14) 0.8817(2) 0.42174(9) 0.0375(9) Uani 1 1 d . . . . .
H35 H 0.1522 0.8961 0.4240 0.045 Uiso 1 1 calc R U . . .
C36 C 0.22044(13) 0.87197(17) 0.44959(8) 0.0304(7) Uani 1 1 d . . . . .
H36 H 0.2054 0.8798 0.4709 0.036 Uiso 1 1 calc R U . . .
C37 C 0.35890(12) 0.91943(16) 0.47795(8) 0.0247(7) Uani 1 1 d . . . . .
C38 C 0.34763(15) 0.96784(17) 0.45464(8) 0.0325(8) Uani 1 1 d . . . . .
H38 H 0.3184 0.9618 0.4396 0.039 Uiso 1 1 calc R U . . .
C39 C 0.37864(16) 1.02497(19) 0.45317(10) 0.0402(9) Uani 1 1 d . . . . .
H39 H 0.3709 1.0575 0.4370 0.048 Uiso 1 1 calc R U . . .
C40 C 0.42045(16) 1.03445(19) 0.47506(10) 0.0404(9) Uani 1 1 d . . . . .
H40 H 0.4415 1.0737 0.4743 0.049 Uiso 1 1 calc R U . . .
C41 C 0.43181(16) 0.9861(2) 0.49834(10) 0.0449(10) Uani 1 1 d . . . . .
H41 H 0.4606 0.9925 0.5137 0.054 Uiso 1 1 calc R U . . .
C42 C 0.40166(14) 0.92905(19) 0.49938(9) 0.0352(8) Uani 1 1 d . . . . .
H42 H 0.4104 0.8959 0.5151 0.042 Uiso 1 1 calc R U . . .
C43 C 0.27414(12) 0.85988(15) 0.51684(7) 0.0219(6) Uani 1 1 d . . . . .
C44 C 0.26828(14) 0.92158(17) 0.53093(8) 0.0288(7) Uani 1 1 d . . . . .
H44 H 0.2888 0.9576 0.5226 0.035 Uiso 1 1 calc R U . . .
C45 C 0.23260(15) 0.93126(18) 0.55706(8) 0.0358(8) Uani 1 1 d . . . . .
H45 H 0.2295 0.9737 0.5668 0.043 Uiso 1 1 calc R U . . .
C46 C 0.20153(15) 0.8795(2) 0.56900(9) 0.0382(9) Uani 1 1 d . . . . .
H46 H 0.1763 0.8866 0.5865 0.046 Uiso 1 1 calc R U . . .
C47 C 0.20755(15) 0.81748(19) 0.55523(9) 0.0367(8) Uani 1 1 d . . . . .
H47 H 0.1868 0.7816 0.5635 0.044 Uiso 1 1 calc R U . . .
C48 C 0.24366(14) 0.80756(17) 0.52947(8) 0.0294(7) Uani 1 1 d . . . . .
H48 H 0.2477 0.7647 0.5203 0.035 Uiso 1 1 calc R U . . .
C49 C 0.27066(13) 0.62698(15) 0.51663(8) 0.0234(6) Uani 1 1 d . . . . .
C50 C 0.28334(14) 0.64070(18) 0.54939(8) 0.0339(8) Uani 1 1 d . . . . .
H50 H 0.3183 0.6575 0.5547 0.041 Uiso 1 1 calc R U . . .
C51 C 0.24581(16) 0.6303(2) 0.57435(9) 0.0411(9) Uani 1 1 d . . . . .
H51 H 0.2552 0.6396 0.5966 0.049 Uiso 1 1 calc R U . . .
C52 C 0.19494(15) 0.60641(19) 0.56689(9) 0.0380(9) Uani 1 1 d . . . . .
H52 H 0.1690 0.5997 0.5840 0.046 Uiso 1 1 calc R U . . .
C53 C 0.18176(14) 0.59227(19) 0.53456(9) 0.0374(8) Uani 1 1 d . . . . .
H53 H 0.1467 0.5755 0.5294 0.045 Uiso 1 1 calc R U . . .
C54 C 0.21926(14) 0.60233(17) 0.50961(8) 0.0307(7) Uani 1 1 d . . . . .
H54 H 0.2098 0.5923 0.4874 0.037 Uiso 1 1 calc R U . . .
C55 C 0.36466(13) 0.57210(16) 0.48367(8) 0.0248(7) Uani 1 1 d . . . . .
C56 C 0.41289(14) 0.57528(17) 0.46595(8) 0.0317(8) Uani 1 1 d . . . . .
H56 H 0.4227 0.6148 0.4548 0.038 Uiso 1 1 calc R U . . .
C57 C 0.44678(16) 0.52067(19) 0.46452(10) 0.0414(9) Uani 1 1 d . . . . .
H57 H 0.4797 0.5229 0.4523 0.050 Uiso 1 1 calc R U . . .
C58 C 0.43307(16) 0.46312(19) 0.48065(10) 0.0411(9) Uani 1 1 d . . . . .
H58 H 0.4563 0.4258 0.4796 0.049 Uiso 1 1 calc R U . . .
C59 C 0.38504(15) 0.46058(18) 0.49831(9) 0.0364(8) Uani 1 1 d . . . . .
H59 H 0.3754 0.4211 0.5095 0.044 Uiso 1 1 calc R U . . .
C60 C 0.35101(14) 0.51422(17) 0.49989(9) 0.0303(7) Uani 1 1 d . . . . .
H60 H 0.3181 0.5116 0.5121 0.036 Uiso 1 1 calc R U . . .
C61 C 0.28137(13) 0.63544(16) 0.44691(7) 0.0261(7) Uani 1 1 d . . . . .
C62 C 0.24342(15) 0.68351(18) 0.43899(9) 0.0343(8) Uani 1 1 d . . . . .
H62 H 0.2402 0.7215 0.4525 0.041 Uiso 1 1 calc R U . . .
C63 C 0.21025(17) 0.6767(2) 0.41156(10) 0.0457(10) Uani 1 1 d . . . . .
H63 H 0.1845 0.7101 0.4064 0.055 Uiso 1 1 calc R U . . .
C64 C 0.21444(18) 0.6223(2) 0.39185(9) 0.0486(11) Uani 1 1 d . . . . .
H64 H 0.1916 0.6178 0.3731 0.058 Uiso 1 1 calc R U . . .
C65 C 0.25183(17) 0.5738(2) 0.39923(9) 0.0461(10) Uani 1 1 d . . . . .
H65 H 0.2547 0.5360 0.3855 0.055 Uiso 1 1 calc R U . . .
C66 C 0.28520(15) 0.58010(19) 0.42666(8) 0.0364(8) Uani 1 1 d . . . . .
H66 H 0.3108 0.5465 0.4317 0.044 Uiso 1 1 calc R U . . .
C67 C 0.72377(13) 0.72112(16) 0.23145(8) 0.0252(7) Uani 1 1 d . . . . .
C68 C 0.77951(14) 0.7215(2) 0.23719(9) 0.0392(9) Uani 1 1 d . . . . .
H68 H 0.7928 0.7186 0.2592 0.047 Uiso 1 1 calc R U . . .
C69 C 0.81576(16) 0.7261(2) 0.21111(11) 0.0520(11) Uani 1 1 d . . . . .
H69 H 0.8537 0.7247 0.2154 0.062 Uiso 1 1 calc R U . . .
C70 C 0.79779(17) 0.73252(19) 0.17948(10) 0.0435(10) Uani 1 1 d . . . . .
H70 H 0.8230 0.7365 0.1618 0.052 Uiso 1 1 calc R U . . .
C71 C 0.74268(17) 0.7332(2) 0.17336(9) 0.0458(10) Uani 1 1 d . . . . .
H71 H 0.7298 0.7376 0.1513 0.055 Uiso 1 1 calc R U . . .
C72 C 0.70588(15) 0.72741(19) 0.19912(8) 0.0372(9) Uani 1 1 d . . . . .
H72 H 0.6680 0.7278 0.1946 0.045 Uiso 1 1 calc R U . . .
C73 C 0.71302(14) 0.71856(17) 0.30185(8) 0.0284(7) Uani 1 1 d . . . . .
C74 C 0.7350(2) 0.7791(2) 0.30964(10) 0.0579(13) Uani 1 1 d . . . . .
H74 H 0.7288 0.8156 0.2954 0.069 Uiso 1 1 calc R U . . .
C75 C 0.7658(2) 0.7876(2) 0.33790(11) 0.0668(15) Uani 1 1 d . . . . .
H75 H 0.7808 0.8296 0.3428 0.080 Uiso 1 1 calc R U . . .
C76 C 0.77470(18) 0.7358(2) 0.35871(10) 0.0498(11) Uani 1 1 d . . . . .
H76 H 0.7967 0.7413 0.3778 0.060 Uiso 1 1 calc R U . . .
C77 C 0.7519(2) 0.6760(2) 0.35191(11) 0.0561(12) Uani 1 1 d . . . . .
H77 H 0.7569 0.6401 0.3667 0.067 Uiso 1 1 calc R U . . .
C78 C 0.72124(17) 0.6678(2) 0.32328(10) 0.0443(10) Uani 1 1 d . . . . .
H78 H 0.7057 0.6259 0.3186 0.053 Uiso 1 1 calc R U . . .
C79 C 0.63205(13) 0.78044(17) 0.26455(8) 0.0290(7) Uani 1 1 d . . . . .
C80 C 0.64769(17) 0.83893(19) 0.24934(12) 0.0471(10) Uani 1 1 d . . . . .
H80 H 0.6792 0.8399 0.2357 0.057 Uiso 1 1 calc R U . . .
C81 C 0.61794(18) 0.8950(2) 0.25395(13) 0.0558(12) Uani 1 1 d . . . . .
H81 H 0.6300 0.9354 0.2445 0.067 Uiso 1 1 calc R U . . .
C82 C 0.5707(2) 0.8936(2) 0.27206(13) 0.0665(14) Uani 1 1 d . . . . .
H82 H 0.5495 0.9325 0.2745 0.080 Uiso 1 1 calc R U . . .
C83 C 0.55413(19) 0.8356(2) 0.28673(12) 0.0588(13) Uani 1 1 d . . . . .
H83 H 0.5216 0.8348 0.2994 0.071 Uiso 1 1 calc R U . . .
C84 C 0.58438(15) 0.7790(2) 0.28310(9) 0.0394(9) Uani 1 1 d . . . . .
H84 H 0.5728 0.7391 0.2932 0.047 Uiso 1 1 calc R U . . .
C85 C 0.71084(14) 0.49951(16) 0.29972(8) 0.0285(7) Uani 1 1 d . . . . .
C86 C 0.68505(15) 0.49810(17) 0.33029(8) 0.0325(8) Uani 1 1 d . . . . .
H86 H 0.6465 0.5009 0.3314 0.039 Uiso 1 1 calc R U . . .
C87 C 0.71485(16) 0.49275(18) 0.35912(9) 0.0380(9) Uani 1 1 d . . . . .
H87 H 0.6968 0.4911 0.3799 0.046 Uiso 1 1 calc R U . . .
C88 C 0.77121(17) 0.4898(2) 0.35770(9) 0.0429(9) Uani 1 1 d . . . . .
H88 H 0.7918 0.4867 0.3775 0.051 Uiso 1 1 calc R U . . .
C89 C 0.79722(16) 0.4913(2) 0.32755(10) 0.0464(10) Uani 1 1 d . . . . .
H89 H 0.8358 0.4893 0.3266 0.056 Uiso 1 1 calc R U . . .
C90 C 0.76725(14) 0.4956(2) 0.29862(9) 0.0394(9) Uani 1 1 d . . . . .
H90 H 0.7854 0.4960 0.2779 0.047 Uiso 1 1 calc R U . . .
P5 P 0.66834(3) 0.50751(4) 0.26262(2) 0.02449(18) Uani 1 1 d D . . . .
C91 C 0.6306(4) 0.4312(4) 0.2693(2) 0.026(2) Uani 0.520(5) 1 d D U P A 1
C92 C 0.5756(3) 0.4310(4) 0.2628(2) 0.051(2) Uani 0.520(5) 1 d D U P A 1
H92 H 0.5581 0.4695 0.2547 0.062 Uiso 0.520(5) 1 calc R U P A 1
C93 C 0.5463(3) 0.3739(4) 0.2683(3) 0.070(3) Uani 0.520(5) 1 d D U P A 1
H93 H 0.5084 0.3731 0.2639 0.084 Uiso 0.520(5) 1 calc R U P A 1
C94 C 0.5714(4) 0.3186(5) 0.2799(3) 0.052(2) Uani 0.520(5) 1 d D U P A 1
H94 H 0.5509 0.2794 0.2830 0.062 Uiso 0.520(5) 1 calc R U P A 1
C95 C 0.6258(3) 0.3189(4) 0.2871(2) 0.0361(19) Uani 0.520(5) 1 d D U P A 1
H95 H 0.6432 0.2805 0.2955 0.043 Uiso 0.520(5) 1 calc R U P A 1
C96 C 0.6547(3) 0.3764(3) 0.28200(19) 0.0334(16) Uani 0.520(5) 1 d D U P A 1
H96 H 0.6923 0.3777 0.2874 0.040 Uiso 0.520(5) 1 calc R U P A 1
C91' C 0.6305(5) 0.4278(5) 0.2584(2) 0.029(3) Uani 0.480(5) 1 d D U P A 2
C92' C 0.6132(3) 0.4048(4) 0.22765(18) 0.0416(19) Uani 0.480(5) 1 d D U P A 2
H92' H 0.6189 0.4311 0.2086 0.050 Uiso 0.480(5) 1 calc R U P A 2
C93' C 0.5879(4) 0.3446(4) 0.2245(2) 0.050(2) Uani 0.480(5) 1 d D U P A 2
H93' H 0.5759 0.3303 0.2034 0.060 Uiso 0.480(5) 1 calc R U P A 2
C94' C 0.5797(3) 0.3043(4) 0.2520(2) 0.044(2) Uani 0.480(5) 1 d D U P A 2
H94' H 0.5614 0.2633 0.2497 0.053 Uiso 0.480(5) 1 calc R U P A 2
C95' C 0.5982(5) 0.3242(5) 0.2821(2) 0.048(3) Uani 0.480(5) 1 d D U P A 2
H95' H 0.5943 0.2962 0.3007 0.057 Uiso 0.480(5) 1 calc R U P A 2
C96' C 0.6228(4) 0.3859(4) 0.2854(2) 0.047(2) Uani 0.480(5) 1 d D U P A 2
H96' H 0.6346 0.3998 0.3067 0.056 Uiso 0.480(5) 1 calc R U P A 2
C97 C 0.73154(17) 0.43243(19) 0.21728(8) 0.0404(9) Uani 1 1 d . . . . .
H97 H 0.7133 0.3942 0.2252 0.049 Uiso 1 1 calc R U . . .
C98 C 0.7716(2) 0.4267(2) 0.19350(9) 0.0526(12) Uani 1 1 d . . . . .
H98 H 0.7809 0.3844 0.1852 0.063 Uiso 1 1 calc R U . . .
C99 C 0.79832(17) 0.4816(2) 0.18162(9) 0.0478(11) Uani 1 1 d . . . . .
H99 H 0.8260 0.4769 0.1654 0.057 Uiso 1 1 calc R U . . .
C100 C 0.78487(15) 0.5428(2) 0.19329(9) 0.0406(9) Uani 1 1 d . . . . .
H100 H 0.8028 0.5809 0.1851 0.049 Uiso 1 1 calc R U . . .
C101 C 0.74466(14) 0.54853(18) 0.21723(9) 0.0348(8) Uani 1 1 d . . . . .
H101 H 0.7353 0.5910 0.2253 0.042 Uiso 1 1 calc R U . . .
C102 C 0.71805(13) 0.49398(16) 0.22955(8) 0.0261(7) Uani 1 1 d . . . . .
C103 C 0.49090(13) 0.60826(16) 0.22460(8) 0.0272(7) Uani 1 1 d . . . . .
C104 C 0.45062(14) 0.62984(19) 0.20276(10) 0.0374(8) Uani 1 1 d . . . . .
H104 H 0.4606 0.6495 0.1823 0.045 Uiso 1 1 calc R U . . .
C105 C 0.39603(15) 0.6226(2) 0.21086(11) 0.0455(10) Uani 1 1 d . . . . .
H105 H 0.3686 0.6372 0.1960 0.055 Uiso 1 1 calc R U . . .
C106 C 0.38184(15) 0.5940(2) 0.24086(11) 0.0450(10) Uani 1 1 d . . . . .
H106 H 0.3445 0.5895 0.2465 0.054 Uiso 1 1 calc R U . . .
C107 C 0.42113(16) 0.5723(2) 0.26241(9) 0.0416(9) Uani 1 1 d . . . . .
H107 H 0.4110 0.5522 0.2827 0.050 Uiso 1 1 calc R U . . .
C108 C 0.47576(15) 0.57988(18) 0.25442(9) 0.0346(8) Uani 1 1 d . . . . .
H108 H 0.5029 0.5655 0.2695 0.042 Uiso 1 1 calc R U . . .
C109 C 0.57067(13) 0.54321(16) 0.18484(8) 0.0260(7) Uani 1 1 d . . . . .
C110 C 0.62251(14) 0.53104(19) 0.17210(9) 0.0357(8) Uani 1 1 d . . . . .
H110 H 0.6525 0.5566 0.1795 0.043 Uiso 1 1 calc R U . . .
C111 C 0.63043(16) 0.4818(2) 0.14867(10) 0.0426(9) Uani 1 1 d . . . . .
H111 H 0.6658 0.4744 0.1400 0.051 Uiso 1 1 calc R U . . .
C112 C 0.58766(17) 0.44381(19) 0.13797(9) 0.0418(9) Uani 1 1 d . . . . .
H112 H 0.5933 0.4101 0.1220 0.050 Uiso 1 1 calc R U . . .
C113 C 0.53620(16) 0.45511(19) 0.15069(9) 0.0385(9) Uani 1 1 d . . . . .
H113 H 0.5065 0.4288 0.1435 0.046 Uiso 1 1 calc R U . . .
C114 C 0.52765(14) 0.50433(17) 0.17383(8) 0.0304(7) Uani 1 1 d . . . . .
H114 H 0.4921 0.5116 0.1823 0.037 Uiso 1 1 calc R U . . .
C115 C 0.56460(13) 0.68220(17) 0.18526(8) 0.0286(7) Uani 1 1 d . . . . .
C116 C 0.57491(15) 0.6767(2) 0.15178(9) 0.0376(8) Uani 1 1 d . . . . .
H116 H 0.5819 0.6345 0.1426 0.045 Uiso 1 1 calc R U . . .
C117 C 0.57524(18) 0.7312(2) 0.13141(11) 0.0537(11) Uani 1 1 d . . . . .
H117 H 0.5824 0.7261 0.1085 0.064 Uiso 1 1 calc R U . . .
C118 C 0.5653(2) 0.7928(2) 0.14411(12) 0.0603(13) Uani 1 1 d . . . . .
H118 H 0.5658 0.8304 0.1301 0.072 Uiso 1 1 calc R U . . .
C119 C 0.5545(2) 0.7998(2) 0.17731(12) 0.0600(13) Uani 1 1 d . . . . .
H119 H 0.5475 0.8423 0.1862 0.072 Uiso 1 1 calc R U . . .
C120 C 0.55393(16) 0.74487(18) 0.19789(10) 0.0415(9) Uani 1 1 d . . . . .
H120 H 0.5462 0.7501 0.2207 0.050 Uiso 1 1 calc R U . . .
C121 C 0.5239(2) 0.9250(2) 0.43246(12) 0.0596(12) Uani 1 1 d . . . . .
H12D H 0.5185 0.9102 0.4553 0.089 Uiso 1 1 calc R U . . .
H12E H 0.4919 0.9499 0.4252 0.089 Uiso 1 1 calc R U . . .
H12F H 0.5561 0.9534 0.4313 0.089 Uiso 1 1 calc R U . . .
C122 C 0.6327(4) 0.8564(4) 0.35596(19) 0.049(2) Uani 0.5 1 d . U P . .
H12G H 0.6470 0.8307 0.3745 0.074 Uiso 0.5 1 calc R U P . .
H12H H 0.6628 0.8708 0.3418 0.074 Uiso 0.5 1 calc R U P . .
H12I H 0.6075 0.8291 0.3431 0.074 Uiso 0.5 1 calc R U P . .
C123 C 0.4331(2) 0.4742(3) 0.37019(14) 0.0683(14) Uani 1 1 d . . . . .
H12J H 0.4290 0.5190 0.3789 0.102 Uiso 1 1 calc R U . . .
H12K H 0.4620 0.4513 0.3823 0.102 Uiso 1 1 calc R U . . .
H12L H 0.3988 0.4502 0.3728 0.102 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
Cu1 O1 2.082(2) . ?
Cu1 P2 2.3213(9) . ?
Cu1 P1 2.3371(9) . ?
Cu1 P3 2.3468(9) . ?
Cu2 O4 2.072(2) . ?
Cu2 P6 2.3252(9) . ?
Cu2 P5 2.3284(9) . ?
Cu2 P4 2.3645(9) . ?
Fe1 C7 2.040(3) . ?
Fe1 C8 2.044(3) . ?
Fe1 C4 2.045(3) . ?
Fe1 C5 2.047(3) . ?
Fe1 C9 2.047(3) . ?
Fe1 C3 2.048(4) . ?
Fe1 C6 2.050(3) . ?
Fe1 C1 2.051(3) . ?
Fe1 C2 2.051(3) . ?
Fe1 C10 2.053(4) . ?
P1 C13 1.826(3) . ?
P1 C25 1.827(3) . ?
P1 C19 1.838(3) . ?
P2 C31 1.832(3) . ?
P2 C37 1.833(3) . ?
P2 C43 1.834(3) . ?
P3 C49 1.829(3) . ?
P3 C61 1.829(3) . ?
P3 C55 1.841(3) . ?
P4 C67 1.828(3) . ?
P4 C79 1.832(4) . ?
P4 C73 1.834(3) . ?
P6 C109 1.827(3) . ?
P6 C103 1.829(3) . ?
P6 C115 1.840(3) . ?
O1 C12 1.247(4) . ?
O2 C12 1.250(4) . ?
O4 C11 1.248(4) . ?
O5 C11 1.257(4) . ?
O6 C121 1.363(5) . ?
O6 H6A 0.8400 . ?
O7 C122 1.368(8) . ?
O7 H7A 0.8400 . ?
O8 C123 1.438(6) . ?
O8 H8 0.8400 . ?
C1 C2 1.430(5) . ?
C1 C5 1.435(5) . ?
C1 C12 1.496(4) . ?
C2 C3 1.421(5) . ?
C2 H2 1.0000 . ?
C3 C4 1.416(6) . ?
C3 H3 1.0000 . ?
C4 C5 1.411(5) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C10 1.410(6) . ?
C6 C7 1.417(5) . ?
C6 H6 1.0000 . ?
C7 C8 1.436(5) . ?
C7 H7 1.0000 . ?
C8 C9 1.421(5) . ?
C8 C11 1.497(5) . ?
C9 C10 1.418(5) . ?
C9 H9 1.0000 . ?
C10 H10 1.0000 . ?
C13 C14 1.386(5) . ?
C13 C18 1.394(5) . ?
C14 C15 1.388(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.390(5) . ?
C19 C24 1.392(5) . ?
C20 C21 1.386(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.388(5) . ?
C25 C30 1.397(5) . ?
C26 C27 1.392(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.372(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.377(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.393(4) . ?
C31 C32 1.396(4) . ?
C32 C33 1.384(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.377(5) . ?
C37 C38 1.389(5) . ?
C38 C39 1.388(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.370(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.388(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.374(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.382(4) . ?
C43 C48 1.396(5) . ?
C44 C45 1.388(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.384(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.388(5) . ?
C49 C50 1.390(5) . ?
C50 C51 1.384(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.374(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.378(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.382(5) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.386(5) . ?
C55 C56 1.387(5) . ?
C56 C57 1.387(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.379(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.381(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.374(5) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.387(5) . ?
C61 C66 1.393(5) . ?
C62 C63 1.384(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.366(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.378(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.386(5) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.386(5) . ?
C67 C68 1.390(5) . ?
C68 C69 1.384(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.360(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.377(6) . ?
C70 H70 0.9500 . ?
C71 C72 1.385(5) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C78 1.361(5) . ?
C73 C74 1.378(5) . ?
C74 C75 1.382(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.365(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.363(6) . ?
C76 H76 0.9500 . ?
C77 C78 1.392(5) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C80 1.391(5) . ?
C79 C84 1.392(5) . ?
C80 C81 1.365(6) . ?
C80 H80 0.9500 . ?
C81 C82 1.373(6) . ?
C81 H81 0.9500 . ?
C82 C83 1.379(7) . ?
C82 H82 0.9500 . ?
C83 C84 1.377(6) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C90 1.390(5) . ?
C85 C86 1.390(5) . ?
C85 P5 1.836(3) . ?
C86 C87 1.382(5) . ?
C86 H86 0.9500 . ?
C87 C88 1.388(6) . ?
C87 H87 0.9500 . ?
C88 C89 1.378(6) . ?
C88 H88 0.9500 . ?
C89 C90 1.386(5) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
P5 C91 1.824(7) . ?
P5 C102 1.833(3) . ?
P5 C91' 1.872(9) . ?
C91 C96 1.361(11) . ?
C91 C92 1.377(12) . ?
C92 C93 1.383(10) . ?
C92 H92 0.9500 . ?
C93 C94 1.363(11) . ?
C93 H93 0.9500 . ?
C94 C95 1.370(10) . ?
C94 H94 0.9500 . ?
C95 C96 1.382(10) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C91' C92' 1.395(10) . ?
C91' C96' 1.400(11) . ?
C92' C93' 1.376(9) . ?
C92' H92' 0.9500 . ?
C93' C94' 1.394(10) . ?
C93' H93' 0.9500 . ?
C94' C95' 1.360(11) . ?
C94' H94' 0.9500 . ?
C95' C96' 1.396(11) . ?
C95' H95' 0.9500 . ?
C96' H96' 0.9500 . ?
C97 C98 1.382(6) . ?
C97 C102 1.384(5) . ?
C97 H97 0.9500 . ?
C98 C99 1.379(6) . ?
C98 H98 0.9500 . ?
C99 C100 1.368(6) . ?
C99 H99 0.9500 . ?
C100 C101 1.389(5) . ?
C100 H100 0.9500 . ?
C101 C102 1.379(5) . ?
C101 H101 0.9500 . ?
C103 C108 1.388(5) . ?
C103 C104 1.398(5) . ?
C104 C105 1.389(5) . ?
C104 H104 0.9500 . ?
C105 C106 1.390(6) . ?
C105 H105 0.9500 . ?
C106 C107 1.374(6) . ?
C106 H106 0.9500 . ?
C107 C108 1.390(5) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C109 C114 1.392(5) . ?
C109 C110 1.397(5) . ?
C110 C111 1.390(5) . ?
C110 H110 0.9500 . ?
C111 C112 1.374(5) . ?
C111 H111 0.9500 . ?
C112 C113 1.385(5) . ?
C112 H112 0.9500 . ?
C113 C114 1.385(5) . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
C115 C116 1.383(5) . ?
C115 C120 1.395(5) . ?
C116 C117 1.379(5) . ?
C116 H116 0.9500 . ?
C117 C118 1.373(7) . ?
C117 H117 0.9500 . ?
C118 C119 1.376(7) . ?
C118 H118 0.9500 . ?
C119 C120 1.390(6) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 H12G 0.9800 . ?
C122 H12H 0.9800 . ?
C122 H12I 0.9800 . ?
C123 H12J 0.9800 . ?
C123 H12K 0.9800 . ?
C123 H12L 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
O1 Cu1 P2 106.26(7) . . ?
O1 Cu1 P1 114.45(7) . . ?
P2 Cu1 P1 114.90(3) . . ?
O1 Cu1 P3 87.36(7) . . ?
P2 Cu1 P3 117.62(3) . . ?
P1 Cu1 P3 112.94(3) . . ?
O4 Cu2 P6 114.48(7) . . ?
O4 Cu2 P5 106.94(7) . . ?
P6 Cu2 P5 112.93(3) . . ?
O4 Cu2 P4 90.80(7) . . ?
P6 Cu2 P4 111.97(3) . . ?
P5 Cu2 P4 117.78(3) . . ?
C7 Fe1 C8 41.17(13) . . ?
C7 Fe1 C4 140.79(15) . . ?
C8 Fe1 C4 111.49(13) . . ?
C7 Fe1 C5 178.08(13) . . ?
C8 Fe1 C5 140.74(13) . . ?
C4 Fe1 C5 40.36(14) . . ?
C7 Fe1 C9 68.31(14) . . ?
C8 Fe1 C9 40.66(14) . . ?
C4 Fe1 C9 110.87(15) . . ?
C5 Fe1 C9 113.10(15) . . ?
C7 Fe1 C3 111.85(15) . . ?
C8 Fe1 C3 109.47(14) . . ?
C4 Fe1 C3 40.48(16) . . ?
C5 Fe1 C3 68.14(15) . . ?
C9 Fe1 C3 136.75(14) . . ?
C7 Fe1 C6 40.56(14) . . ?
C8 Fe1 C6 68.67(13) . . ?
C4 Fe1 C6 177.99(17) . . ?
C5 Fe1 C6 138.36(15) . . ?
C9 Fe1 C6 67.85(14) . . ?
C3 Fe1 C6 141.50(16) . . ?
C7 Fe1 C1 137.10(13) . . ?
C8 Fe1 C1 177.14(14) . . ?
C4 Fe1 C1 68.57(13) . . ?
C5 Fe1 C1 41.00(13) . . ?
C9 Fe1 C1 142.17(14) . . ?
C3 Fe1 C1 68.61(14) . . ?
C6 Fe1 C1 111.38(13) . . ?
C7 Fe1 C2 110.29(14) . . ?
C8 Fe1 C2 136.39(14) . . ?
C4 Fe1 C2 68.18(14) . . ?
C5 Fe1 C2 68.37(14) . . ?
C9 Fe1 C2 176.73(14) . . ?
C3 Fe1 C2 40.57(13) . . ?
C6 Fe1 C2 113.19(14) . . ?
C1 Fe1 C2 40.79(13) . . ?
C7 Fe1 C10 68.18(15) . . ?
C8 Fe1 C10 68.59(14) . . ?
C4 Fe1 C10 137.84(17) . . ?
C5 Fe1 C10 111.93(16) . . ?
C9 Fe1 C10 40.48(14) . . ?
C3 Fe1 C10 177.19(15) . . ?
C6 Fe1 C10 40.20(16) . . ?
C1 Fe1 C10 113.41(14) . . ?
C2 Fe1 C10 142.22(14) . . ?
C13 P1 C25 102.08(15) . . ?
C13 P1 C19 103.00(15) . . ?
C25 P1 C19 99.89(14) . . ?
C13 P1 Cu1 112.27(10) . . ?
C25 P1 Cu1 117.69(10) . . ?
C19 P1 Cu1 119.45(11) . . ?
C31 P2 C37 99.92(14) . . ?
C31 P2 C43 101.69(14) . . ?
C37 P2 C43 103.35(14) . . ?
C31 P2 Cu1 119.84(11) . . ?
C37 P2 Cu1 117.63(10) . . ?
C43 P2 Cu1 111.96(10) . . ?
C49 P3 C61 101.78(14) . . ?
C49 P3 C55 103.93(15) . . ?
C61 P3 C55 101.31(15) . . ?
C49 P3 Cu1 117.12(11) . . ?
C61 P3 Cu1 116.09(11) . . ?
C55 P3 Cu1 114.48(11) . . ?
C67 P4 C79 104.06(15) . . ?
C67 P4 C73 102.78(15) . . ?
C79 P4 C73 99.36(15) . . ?
C67 P4 Cu2 116.16(11) . . ?
C79 P4 Cu2 113.58(11) . . ?
C73 P4 Cu2 118.59(11) . . ?
C109 P6 C103 102.88(15) . . ?
C109 P6 C115 100.67(15) . . ?
C103 P6 C115 101.42(15) . . ?
C109 P6 Cu2 114.18(11) . . ?
C103 P6 Cu2 114.85(11) . . ?
C115 P6 Cu2 120.36(11) . . ?
C12 O1 Cu1 131.2(2) . . ?
C11 O4 Cu2 137.5(2) . . ?
C121 O6 H6A 109.5 . . ?
C122 O7 H7A 109.5 . . ?
C123 O8 H8 109.5 . . ?
C2 C1 C5 107.0(3) . . ?
C2 C1 C12 125.8(3) . . ?
C5 C1 C12 127.2(3) . . ?
C2 C1 Fe1 69.61(19) . . ?
C5 C1 Fe1 69.34(18) . . ?
C12 C1 Fe1 124.3(2) . . ?
C3 C2 C1 108.3(3) . . ?
C3 C2 Fe1 69.6(2) . . ?
C1 C2 Fe1 69.59(19) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe1 C2 H2 125.9 . . ?
C4 C3 C2 108.0(3) . . ?
C4 C3 Fe1 69.6(2) . . ?
C2 C3 Fe1 69.8(2) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe1 C3 H3 126.0 . . ?
C5 C4 C3 108.5(3) . . ?
C5 C4 Fe1 69.90(19) . . ?
C3 C4 Fe1 69.9(2) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe1 C4 H4 125.8 . . ?
C4 C5 C1 108.3(3) . . ?
C4 C5 Fe1 69.7(2) . . ?
C1 C5 Fe1 69.66(19) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe1 C5 H5 125.9 . . ?
C10 C6 C7 108.5(3) . . ?
C10 C6 Fe1 70.0(2) . . ?
C7 C6 Fe1 69.35(19) . . ?
C10 C6 H6 125.8 . . ?
C7 C6 H6 125.8 . . ?
Fe1 C6 H6 125.8 . . ?
C6 C7 C8 108.0(3) . . ?
C6 C7 Fe1 70.1(2) . . ?
C8 C7 Fe1 69.57(18) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
Fe1 C7 H7 126.0 . . ?
C9 C8 C7 106.8(3) . . ?
C9 C8 C11 125.7(3) . . ?
C7 C8 C11 127.3(3) . . ?
C9 C8 Fe1 69.79(19) . . ?
C7 C8 Fe1 69.26(18) . . ?
C11 C8 Fe1 122.7(2) . . ?
C10 C9 C8 108.8(3) . . ?
C10 C9 Fe1 70.0(2) . . ?
C8 C9 Fe1 69.55(19) . . ?
C10 C9 H9 125.6 . . ?
C8 C9 H9 125.6 . . ?
Fe1 C9 H9 125.6 . . ?
C6 C10 C9 107.9(3) . . ?
C6 C10 Fe1 69.8(2) . . ?
C9 C10 Fe1 69.5(2) . . ?
C6 C10 H10 126.1 . . ?
C9 C10 H10 126.1 . . ?
Fe1 C10 H10 126.1 . . ?
O4 C11 O5 126.2(3) . . ?
O4 C11 C8 115.6(3) . . ?
O5 C11 C8 118.2(3) . . ?
O1 C12 O2 125.3(3) . . ?
O1 C12 C1 116.4(3) . . ?
O2 C12 C1 118.2(3) . . ?
C14 C13 C18 119.2(3) . . ?
C14 C13 P1 118.0(2) . . ?
C18 C13 P1 122.6(3) . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.5(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 119.8(3) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
C20 C19 C24 118.2(3) . . ?
C20 C19 P1 118.4(2) . . ?
C24 C19 P1 123.3(3) . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.0(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 119.5(3) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 120.5(4) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 120.7(4) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C26 C25 C30 118.1(3) . . ?
C26 C25 P1 123.6(3) . . ?
C30 C25 P1 118.3(3) . . ?
C25 C26 C27 120.7(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 119.7(3) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 120.4(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C25 120.7(3) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
C36 C31 C32 118.8(3) . . ?
C36 C31 P2 123.1(2) . . ?
C32 C31 P2 117.9(2) . . ?
C33 C32 C31 119.9(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 120.9(3) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 C33 119.4(3) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 120.4(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 120.6(3) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C42 C37 C38 118.7(3) . . ?
C42 C37 P2 117.3(3) . . ?
C38 C37 P2 124.0(3) . . ?
C39 C38 C37 120.6(3) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 C38 120.1(4) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 119.4(4) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C42 C41 C40 120.5(4) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C37 120.8(3) . . ?
C41 C42 H42 119.6 . . ?
C37 C42 H42 119.6 . . ?
C44 C43 C48 118.8(3) . . ?
C44 C43 P2 123.4(2) . . ?
C48 C43 P2 117.8(2) . . ?
C43 C44 C45 120.5(3) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C46 C45 C44 120.5(3) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C47 C46 C45 119.3(3) . . ?
C47 C46 H46 120.4 . . ?
C45 C46 H46 120.4 . . ?
C48 C47 C46 120.3(3) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C43 120.6(3) . . ?
C47 C48 H48 119.7 . . ?
C43 C48 H48 119.7 . . ?
C54 C49 C50 118.1(3) . . ?
C54 C49 P3 123.3(2) . . ?
C50 C49 P3 118.6(2) . . ?
C51 C50 C49 121.1(3) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C52 C51 C50 120.0(3) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C53 119.7(3) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C52 C53 C54 120.4(3) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C53 C54 C49 120.7(3) . . ?
C53 C54 H54 119.6 . . ?
C49 C54 H54 119.6 . . ?
C60 C55 C56 119.4(3) . . ?
C60 C55 P3 122.4(2) . . ?
C56 C55 P3 118.2(3) . . ?
C55 C56 C57 119.9(3) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C58 C57 C56 120.6(4) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
C57 C58 C59 119.0(3) . . ?
C57 C58 H58 120.5 . . ?
C59 C58 H58 120.5 . . ?
C60 C59 C58 121.0(3) . . ?
C60 C59 H59 119.5 . . ?
C58 C59 H59 119.5 . . ?
C59 C60 C55 120.1(3) . . ?
C59 C60 H60 120.0 . . ?
C55 C60 H60 120.0 . . ?
C62 C61 C66 118.4(3) . . ?
C62 C61 P3 118.1(3) . . ?
C66 C61 P3 123.4(3) . . ?
C63 C62 C61 120.8(4) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C64 C63 C62 120.2(4) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C63 C64 C65 120.0(4) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 C66 120.2(4) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C65 C66 C61 120.3(4) . . ?
C65 C66 H66 119.8 . . ?
C61 C66 H66 119.8 . . ?
C72 C67 C68 118.0(3) . . ?
C72 C67 P4 118.7(3) . . ?
C68 C67 P4 123.0(3) . . ?
C69 C68 C67 120.5(4) . . ?
C69 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C70 C69 C68 121.0(4) . . ?
C70 C69 H69 119.5 . . ?
C68 C69 H69 119.5 . . ?
C69 C70 C71 119.3(3) . . ?
C69 C70 H70 120.3 . . ?
C71 C70 H70 120.3 . . ?
C70 C71 C72 120.4(4) . . ?
C70 C71 H71 119.8 . . ?
C72 C71 H71 119.8 . . ?
C71 C72 C67 120.7(3) . . ?
C71 C72 H72 119.6 . . ?
C67 C72 H72 119.6 . . ?
C78 C73 C74 118.1(3) . . ?
C78 C73 P4 120.1(3) . . ?
C74 C73 P4 121.8(3) . . ?
C73 C74 C75 120.9(4) . . ?
C73 C74 H74 119.5 . . ?
C75 C74 H74 119.5 . . ?
C76 C75 C74 120.2(4) . . ?
C76 C75 H75 119.9 . . ?
C74 C75 H75 119.9 . . ?
C77 C76 C75 119.6(4) . . ?
C77 C76 H76 120.2 . . ?
C75 C76 H76 120.2 . . ?
C76 C77 C78 119.8(4) . . ?
C76 C77 H77 120.1 . . ?
C78 C77 H77 120.1 . . ?
C73 C78 C77 121.3(4) . . ?
C73 C78 H78 119.3 . . ?
C77 C78 H78 119.3 . . ?
C80 C79 C84 119.3(3) . . ?
C80 C79 P4 123.1(3) . . ?
C84 C79 P4 117.4(3) . . ?
C81 C80 C79 120.1(4) . . ?
C81 C80 H80 119.9 . . ?
C79 C80 H80 119.9 . . ?
C80 C81 C82 120.6(4) . . ?
C80 C81 H81 119.7 . . ?
C82 C81 H81 119.7 . . ?
C81 C82 C83 119.8(4) . . ?
C81 C82 H82 120.1 . . ?
C83 C82 H82 120.1 . . ?
C84 C83 C82 120.4(4) . . ?
C84 C83 H83 119.8 . . ?
C82 C83 H83 119.8 . . ?
C83 C84 C79 119.7(4) . . ?
C83 C84 H84 120.2 . . ?
C79 C84 H84 120.2 . . ?
C90 C85 C86 118.8(3) . . ?
C90 C85 P5 123.1(3) . . ?
C86 C85 P5 118.0(3) . . ?
C87 C86 C85 120.7(3) . . ?
C87 C86 H86 119.6 . . ?
C85 C86 H86 119.6 . . ?
C86 C87 C88 119.9(3) . . ?
C86 C87 H87 120.1 . . ?
C88 C87 H87 120.1 . . ?
C89 C88 C87 119.9(4) . . ?
C89 C88 H88 120.0 . . ?
C87 C88 H88 120.0 . . ?
C88 C89 C90 120.2(4) . . ?
C88 C89 H89 119.9 . . ?
C90 C89 H89 119.9 . . ?
C89 C90 C85 120.5(3) . . ?
C89 C90 H90 119.8 . . ?
C85 C90 H90 119.8 . . ?
C91 P5 C102 108.7(4) . . ?
C91 P5 C85 95.3(3) . . ?
C102 P5 C85 101.78(15) . . ?
C102 P5 C91' 97.8(4) . . ?
C85 P5 C91' 106.3(3) . . ?
C91 P5 Cu2 120.1(4) . . ?
C102 P5 Cu2 113.84(11) . . ?
C85 P5 Cu2 114.23(11) . . ?
C91' P5 Cu2 120.3(4) . . ?
C96 C91 C92 119.8(7) . . ?
C96 C91 P5 121.9(7) . . ?
C92 C91 P5 118.2(7) . . ?
C91 C92 C93 118.9(7) . . ?
C91 C92 H92 120.6 . . ?
C93 C92 H92 120.6 . . ?
C94 C93 C92 120.6(7) . . ?
C94 C93 H93 119.7 . . ?
C92 C93 H93 119.7 . . ?
C93 C94 C95 120.8(8) . . ?
C93 C94 H94 119.6 . . ?
C95 C94 H94 119.6 . . ?
C94 C95 C96 118.2(8) . . ?
C94 C95 H95 120.9 . . ?
C96 C95 H95 120.9 . . ?
C91 C96 C95 121.6(7) . . ?
C91 C96 H96 119.2 . . ?
C95 C96 H96 119.2 . . ?
C92' C91' C96' 116.9(7) . . ?
C92' C91' P5 121.5(7) . . ?
C96' C91' P5 121.4(7) . . ?
C93' C92' C91' 121.2(7) . . ?
C93' C92' H92' 119.4 . . ?
C91' C92' H92' 119.4 . . ?
C92' C93' C94' 120.7(7) . . ?
C92' C93' H93' 119.6 . . ?
C94' C93' H93' 119.6 . . ?
C95' C94' C93' 119.5(7) . . ?
C95' C94' H94' 120.3 . . ?
C93' C94' H94' 120.3 . . ?
C94' C95' C96' 119.9(8) . . ?
C94' C95' H95' 120.1 . . ?
C96' C95' H95' 120.1 . . ?
C91' C96' C95' 121.8(8) . . ?
C91' C96' H96' 119.1 . . ?
C95' C96' H96' 119.1 . . ?
C98 C97 C102 119.8(4) . . ?
C98 C97 H97 120.1 . . ?
C102 C97 H97 120.1 . . ?
C99 C98 C97 121.0(4) . . ?
C99 C98 H98 119.5 . . ?
C97 C98 H98 119.5 . . ?
C100 C99 C98 119.8(4) . . ?
C100 C99 H99 120.1 . . ?
C98 C99 H99 120.1 . . ?
C99 C100 C101 119.3(4) . . ?
C99 C100 H100 120.4 . . ?
C101 C100 H100 120.4 . . ?
C102 C101 C100 121.5(3) . . ?
C102 C101 H101 119.2 . . ?
C100 C101 H101 119.2 . . ?
C101 C102 C97 118.7(3) . . ?
C101 C102 P5 117.4(2) . . ?
C97 C102 P5 123.8(3) . . ?
C108 C103 C104 119.3(3) . . ?
C108 C103 P6 118.9(3) . . ?
C104 C103 P6 121.7(3) . . ?
C105 C104 C103 120.1(4) . . ?
C105 C104 H104 119.9 . . ?
C103 C104 H104 119.9 . . ?
C104 C105 C106 119.5(4) . . ?
C104 C105 H105 120.2 . . ?
C106 C105 H105 120.2 . . ?
C107 C106 C105 120.8(4) . . ?
C107 C106 H106 119.6 . . ?
C105 C106 H106 119.6 . . ?
C106 C107 C108 119.7(4) . . ?
C106 C107 H107 120.1 . . ?
C108 C107 H107 120.1 . . ?
C103 C108 C107 120.5(4) . . ?
C103 C108 H108 119.8 . . ?
C107 C108 H108 119.8 . . ?
C114 C109 C110 118.3(3) . . ?
C114 C109 P6 124.0(3) . . ?
C110 C109 P6 117.6(3) . . ?
C111 C110 C109 120.4(3) . . ?
C111 C110 H110 119.8 . . ?
C109 C110 H110 119.8 . . ?
C112 C111 C110 120.7(4) . . ?
C112 C111 H111 119.7 . . ?
C110 C111 H111 119.7 . . ?
C111 C112 C113 119.3(3) . . ?
C111 C112 H112 120.4 . . ?
C113 C112 H112 120.4 . . ?
C114 C113 C112 120.6(3) . . ?
C114 C113 H113 119.7 . . ?
C112 C113 H113 119.7 . . ?
C113 C114 C109 120.6(3) . . ?
C113 C114 H114 119.7 . . ?
C109 C114 H114 119.7 . . ?
C116 C115 C120 117.8(3) . . ?
C116 C115 P6 123.8(3) . . ?
C120 C115 P6 118.3(3) . . ?
C117 C116 C115 121.5(4) . . ?
C117 C116 H116 119.3 . . ?
C115 C116 H116 119.3 . . ?
C118 C117 C116 120.3(4) . . ?
C118 C117 H117 119.8 . . ?
C116 C117 H117 119.8 . . ?
C117 C118 C119 119.5(4) . . ?
C117 C118 H118 120.2 . . ?
C119 C118 H118 120.2 . . ?
C118 C119 C120 120.3(4) . . ?
C118 C119 H119 119.8 . . ?
C120 C119 H119 119.8 . . ?
C119 C120 C115 120.5(4) . . ?
C119 C120 H120 119.7 . . ?
C115 C120 H120 119.7 . . ?
O6 C121 H12D 109.5 . . ?
O6 C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
O6 C121 H12F 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
O7 C122 H12G 109.5 . . ?
O7 C122 H12H 109.5 . . ?
H12G C122 H12H 109.5 . . ?
O7 C122 H12I 109.5 . . ?
H12G C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?
O8 C123 H12J 109.5 . . ?
O8 C123 H12K 109.5 . . ?
H12J C123 H12K 109.5 . . ?
O8 C123 H12L 109.5 . . ?
H12J C123 H12L 109.5 . . ?
H12K C123 H12L 109.5 . . ?

_refine_diff_density_max         0.830
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.081

