# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_p21
_database_code_depnum_ccdc_archive 'CCDC 2172292'
loop_
_audit_author_name
_audit_author_address
'L. Maser'
;MLU Halle Wittenberg
Germany
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_audit_creation_date             2021-09-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H45 Ag Br P4, F6 P, 0.75(C4 H10 O)'
_chemical_formula_sum            'C54 H52.50 Ag Br F6 O0.75 P5'
_chemical_formula_weight         1170.09
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.695(2)
_cell_length_b                   18.914(4)
_cell_length_c                   13.280(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.34(3)
_cell_angle_gamma                90
_cell_volume                     2654.9(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    416
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      5.09
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.609
_exptl_absorpt_coefficient_mu    1.341
_exptl_absorpt_correction_T_max  0.7974
_exptl_absorpt_correction_T_min  0.5560
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED 32 Version 1.57, 2011 STOE & Cie GmbH'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1187
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19821
_diffrn_reflns_point_group_measured_fraction_full 0.820
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.173
_diffrn_reflns_theta_min         2.742
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.561
_reflns_Friedel_fraction_full    0.633
_reflns_Friedel_fraction_max     0.589
_reflns_number_gt                10115
_reflns_number_total             11400
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.113
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.020(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         11400
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0748P)²+0.8454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1141
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H74-C74
 0.95 with sigma of 0.02
 P3-H74 \\sim P5-H74
 with sigma of 0.02
3. Others
 Fixed Sof: O10(0.75) C15(0.75) H15A(0.75) H15B(0.75) C16(0.75) H16A(0.75)
 H16B(0.75) H16C(0.75) C26(0.75) H26A(0.75) H26B(0.75) C27(0.75) H27A(0.75)
 H27B(0.75) H27C(0.75)
4.a Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C60(H60A,H60B), C15(H15A,H15B), C26(H26A,H26B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13),
 C14(H14), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C29(H29), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36),
 C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C44(H44), C47(H47), C51(H51),
  C53(H53), C57(H57), C58(H58), C59(H59), C61(H61), C63(H63), C67(H67), C68(H68)
4.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag -0.69304(3) -0.63765(2) -0.97913(3) 0.03450(10) Uani 1 1 d . . . . .
Br2 Br -0.54554(6) -0.54892(3) -0.84055(5) 0.04546(15) Uani 1 1 d . . . . .
P3 P -0.96018(11) -0.66264(6) -0.92822(9) 0.0241(2) Uani 1 1 d D . . . .
P4 P -0.74513(11) -0.75336(7) -0.92569(10) 0.0270(2) Uani 1 1 d . . . . .
P5 P -0.99934(11) -0.57121(6) -1.13485(9) 0.0241(2) Uani 1 1 d D . . . .
P6 P -0.78477(10) -0.62837(7) -1.18298(9) 0.0263(2) Uani 1 1 d . . . . .
C1 C -0.5979(7) -0.8965(4) -1.0642(6) 0.0509(16) Uani 1 1 d . . . . .
H1 H -0.517904 -0.903728 -1.065049 0.061 Uiso 1 1 calc R U . . .
C2 C -0.7345(5) -0.8297(3) -1.0052(4) 0.0298(9) Uani 1 1 d . . . . .
C3 C -0.6164(6) -0.8387(3) -1.0087(5) 0.0414(12) Uani 1 1 d . . . . .
H3 H -0.550359 -0.805399 -0.973491 0.050 Uiso 1 1 calc R U . . .
C4 C -0.8108(7) -0.9340(3) -1.1165(5) 0.0441(13) Uani 1 1 d . . . . .
H4 H -0.877625 -0.966304 -1.154890 0.053 Uiso 1 1 calc R U . . .
C5 C -0.8313(6) -0.8768(3) -1.0587(5) 0.0367(11) Uani 1 1 d . . . . .
H5 H -0.910849 -0.870825 -1.056589 0.044 Uiso 1 1 calc R U . . .
C6 C -0.6952(7) -0.9437(4) -1.1183(6) 0.0498(15) Uani 1 1 d . . . . .
H6 H -0.682225 -0.982974 -1.156724 0.060 Uiso 1 1 calc R U . . .
C7 C -1.0017(5) -0.4504(3) -1.2509(5) 0.0372(11) Uani 1 1 d . . . . .
H7 H -1.064299 -0.474422 -1.312858 0.045 Uiso 1 1 calc R U . . .
C8 C -0.8702(4) -0.6495(2) -0.7804(3) 0.0264(9) Uani 1 1 d . . . . .
C9 C -0.7571(5) -0.5523(3) -1.2546(4) 0.0294(9) Uani 1 1 d . . . . .
C11 C -1.2257(5) -0.5337(3) -1.1363(4) 0.0329(10) Uani 1 1 d . . . . .
H11 H -1.174234 -0.512164 -1.066936 0.040 Uiso 1 1 calc R U . . .
C12 C -1.2984(5) -0.6402(4) -0.9122(5) 0.0437(12) Uani 1 1 d . . . . .
H12 H -1.330213 -0.615613 -0.867175 0.052 Uiso 1 1 calc R U . . .
C13 C -0.8709(6) -0.3483(3) -1.1746(6) 0.0430(13) Uani 1 1 d . . . . .
H13 H -0.843306 -0.302490 -1.183891 0.052 Uiso 1 1 calc R U . . .
C14 C -0.6516(5) -0.7065(3) -1.2717(4) 0.0342(10) Uani 1 1 d . . . . .
H14 H -0.594147 -0.667925 -1.247863 0.041 Uiso 1 1 calc R U . . .
C17 C -1.1709(5) -0.6358(3) -0.8881(4) 0.0348(9) Uani 1 1 d . . . . .
H17 H -1.115390 -0.608555 -0.826374 0.042 Uiso 1 1 calc R U . . .
C18 C -0.7938(7) -0.4859(4) -1.4203(5) 0.0464(14) Uani 1 1 d . . . . .
H18 H -0.835977 -0.480753 -1.498959 0.056 Uiso 1 1 calc R U . . .
C19 C -1.1237(4) -0.6720(3) -0.9554(4) 0.0281(9) Uani 1 1 d . . . . .
C20 C -0.7103(7) -0.4359(3) -1.3588(6) 0.0450(14) Uani 1 1 d . . . . .
H20 H -0.693607 -0.396330 -1.394523 0.054 Uiso 1 1 calc R U . . .
C21 C -0.7307(5) -0.6392(4) -0.5525(4) 0.0421(11) Uani 1 1 d . . . . .
H21 H -0.681832 -0.635894 -0.474219 0.051 Uiso 1 1 calc R U . . .
C22 C -1.2059(5) -0.7117(3) -1.0447(5) 0.0338(10) Uani 1 1 d . . . . .
H22 H -1.174526 -0.736720 -1.089703 0.041 Uiso 1 1 calc R U . . .
C23 C -0.6245(6) -0.7661(4) -1.3204(5) 0.0405(12) Uani 1 1 d . . . . .
H23 H -0.548101 -0.767706 -1.329253 0.049 Uiso 1 1 calc R U . . .
C24 C -1.3561(5) -0.5282(3) -1.1797(5) 0.0383(11) Uani 1 1 d . . . . .
H24 H -1.393989 -0.502089 -1.140783 0.046 Uiso 1 1 calc R U . . .
C25 C -1.3793(5) -0.6800(4) -1.0014(5) 0.0436(13) Uani 1 1 d . . . . .
H25 H -1.466282 -0.683411 -1.016713 0.052 Uiso 1 1 calc R U . . .
C29 C -0.7103(6) -0.8495(3) -0.7538(5) 0.0405(12) Uani 1 1 d . . . . .
H29 H -0.775525 -0.876751 -0.808616 0.049 Uiso 1 1 calc R U . . .
C30 C -1.1695(4) -0.5711(3) -1.1948(4) 0.0271(8) Uani 1 1 d . . . . .
C31 C -0.8190(6) -0.5449(3) -1.3702(4) 0.0385(11) Uani 1 1 d . . . . .
H31 H -0.877660 -0.579749 -1.414149 0.046 Uiso 1 1 calc R U . . .
C32 C -0.9619(7) -0.3833(3) -1.2646(5) 0.0453(13) Uani 1 1 d . . . . .
H32 H -0.997209 -0.361538 -1.335936 0.054 Uiso 1 1 calc R U . . .
C33 C -1.4313(5) -0.5607(4) -1.2799(5) 0.0431(13) Uani 1 1 d . . . . .
H33 H -1.520800 -0.557381 -1.308961 0.052 Uiso 1 1 calc R U . . .
C35 C -0.6510(7) -0.8744(4) -0.6452(5) 0.0501(15) Uani 1 1 d . . . . .
H35 H -0.675609 -0.918358 -0.625925 0.060 Uiso 1 1 calc R U . . .
C36 C -0.8796(5) -0.7015(3) -0.7114(4) 0.0346(10) Uani 1 1 d . . . . .
H36 H -0.933435 -0.740966 -0.742305 0.041 Uiso 1 1 calc R U . . .
C37 C -0.8180(6) -0.8200(3) -1.3422(6) 0.0442(13) Uani 1 1 d . . . . .
H37 H -0.875087 -0.858720 -1.366300 0.053 Uiso 1 1 calc R U . . .
C38 C -0.7213(7) -0.5867(4) -0.6213(5) 0.0479(15) Uani 1 1 d . . . . .
H38 H -0.667424 -0.547200 -0.590386 0.057 Uiso 1 1 calc R U . . .
C40 C -0.5561(6) -0.8351(5) -0.5654(5) 0.0532(17) Uani 1 1 d . . . . .
H40 H -0.515479 -0.852088 -0.491081 0.064 Uiso 1 1 calc R U . . .
C41 C -1.3765(6) -0.5980(5) -1.3381(6) 0.0565(19) Uani 1 1 d . . . . .
H41 H -1.428679 -0.619347 -1.407423 0.068 Uiso 1 1 calc R U . . .
C42 C -0.7066(7) -0.8221(3) -1.3556(5) 0.0436(14) Uani 1 1 d . . . . .
H42 H -0.687440 -0.862075 -1.388813 0.052 Uiso 1 1 calc R U . . .
C44 C -1.3339(5) -0.7153(3) -1.0691(6) 0.0419(12) Uani 1 1 d . . . . .
H44 H -1.390058 -0.741666 -1.131557 0.050 Uiso 1 1 calc R U . . .
C47 C -0.8585(6) -0.4466(3) -1.0564(5) 0.0376(11) Uani 1 1 d . . . . .
H47 H -0.822121 -0.467862 -0.984768 0.045 Uiso 1 1 calc R U . . .
C48 C -0.9154(4) -0.7484(3) -0.9621(4) 0.0277(9) Uani 1 1 d . . . . .
H48A H -0.963877 -0.757382 -1.042826 0.033 Uiso 1 1 calc R U . . .
H48B H -0.937729 -0.785685 -0.921282 0.033 Uiso 1 1 calc R U . . .
C49 C -0.7640(5) -0.7045(3) -1.2584(4) 0.0286(9) Uani 1 1 d . . . . .
C50 C -0.6754(5) -0.7851(3) -0.7835(4) 0.0309(9) Uani 1 1 d . . . . .
C51 C -0.6716(5) -0.5003(3) -1.1906(5) 0.0335(10) Uani 1 1 d . . . . .
H51 H -0.629655 -0.504764 -1.111825 0.040 Uiso 1 1 calc R U . . .
C53 C -1.2452(5) -0.6044(4) -1.2952(5) 0.0482(15) Uani 1 1 d . . . . .
H53 H -1.207861 -0.631031 -1.333901 0.058 Uiso 1 1 calc R U . . .
C57 C -0.8099(6) -0.6960(3) -0.5962(4) 0.0395(12) Uani 1 1 d . . . . .
H57 H -0.817187 -0.731266 -0.548307 0.047 Uiso 1 1 calc R U . . .
C58 C -0.8466(6) -0.7613(3) -1.2937(5) 0.0390(11) Uani 1 1 d . . . . .
H58 H -0.922946 -0.760307 -1.284877 0.047 Uiso 1 1 calc R U . . .
C59 C -0.8206(6) -0.3801(3) -1.0715(6) 0.0424(13) Uani 1 1 d . . . . .
H59 H -0.758613 -0.355743 -1.009584 0.051 Uiso 1 1 calc R U . . .
C60 C -0.9571(4) -0.6270(3) -1.2255(3) 0.0272(9) Uani 1 1 d . . . . .
H60A H -1.000425 -0.609378 -1.303000 0.033 Uiso 1 1 calc R U . . .
H60B H -0.986935 -0.675807 -1.223992 0.033 Uiso 1 1 calc R U . . .
C61 C -0.5193(6) -0.7707(5) -0.5928(5) 0.0544(17) Uani 1 1 d . . . . .
H61 H -0.454445 -0.743764 -0.537127 0.065 Uiso 1 1 calc R U . . .
C62 C -0.9497(4) -0.4827(3) -1.1458(4) 0.0274(9) Uani 1 1 d . . . . .
C63 C -0.6486(5) -0.4423(3) -1.2430(6) 0.0420(13) Uani 1 1 d . . . . .
H63 H -0.590774 -0.406864 -1.200029 0.050 Uiso 1 1 calc R U . . .
C67 C -0.5779(5) -0.7455(3) -0.7027(4) 0.0396(12) Uani 1 1 d . . . . .
H67 H -0.551685 -0.702115 -0.722116 0.048 Uiso 1 1 calc R U . . .
C68 C -0.7911(6) -0.5924(3) -0.7358(4) 0.0380(11) Uani 1 1 d . . . . .
H68 H -0.784492 -0.556798 -0.783530 0.046 Uiso 1 1 calc R U . . .
C74 C -0.9274(4) -0.5940(3) -0.9969(4) 0.0262(8) Uani 1 1 d D . . . .
H74 H -0.886(5) -0.5553(15) -0.9503(18) 0.031 Uiso 1 1 d D U . . .
P7 P -1.19868(15) -0.85043(9) -1.29178(13) 0.0427(3) Uani 1 1 d . . . . .
F10 F -1.1014(4) -0.7883(3) -1.2269(4) 0.0665(12) Uani 1 1 d . . . . .
F27 F -1.2944(5) -0.9114(3) -1.3573(6) 0.0892(18) Uani 1 1 d . . . . .
F34 F -1.1499(9) -0.8892(7) -1.1809(7) 0.192(6) Uani 1 1 d . . . . .
F45 F -1.0911(7) -0.8824(5) -1.3175(9) 0.138(4) Uani 1 1 d . . . . .
F46 F -1.2388(8) -0.8120(6) -1.4043(6) 0.170(5) Uani 1 1 d . . . . .
F55 F -1.3017(6) -0.8123(5) -1.2731(10) 0.176(6) Uani 1 1 d . . . . .
O10 O -1.1361(6) -0.6221(3) -1.5060(5) 0.0503(14) Uani 0.75 1 d . . P . .
C15 C -1.162(2) -0.6882(10) -1.5243(13) 0.127(8) Uani 0.75 1 d . . P . .
H15A H -1.251496 -0.691638 -1.535575 0.152 Uiso 0.75 1 calc R U P . .
H15B H -1.111939 -0.710949 -1.451506 0.152 Uiso 0.75 1 calc R U P . .
C16 C -1.155(2) -0.7333(8) -1.5986(13) 0.104(6) Uani 0.75 1 d . . P . .
H16A H -1.190039 -0.711173 -1.672431 0.157 Uiso 0.75 1 calc R U P . .
H16B H -1.203083 -0.776186 -1.600926 0.157 Uiso 0.75 1 calc R U P . .
H16C H -1.066155 -0.745782 -1.577057 0.157 Uiso 0.75 1 calc R U P . .
C26 C -1.204(2) -0.5797(9) -1.5896(11) 0.124(8) Uani 0.75 1 d . . P . .
H26A H -1.294933 -0.591354 -1.614067 0.148 Uiso 0.75 1 calc R U P . .
H26B H -1.183258 -0.589539 -1.652886 0.148 Uiso 0.75 1 calc R U P . .
C27 C -1.189(3) -0.5109(9) -1.5671(15) 0.200(17) Uani 0.75 1 d . . P . .
H27A H -1.228282 -0.498216 -1.517607 0.300 Uiso 0.75 1 calc R U P . .
H27B H -1.228672 -0.483954 -1.636536 0.300 Uiso 0.75 1 calc R U P . .
H27C H -1.098360 -0.499977 -1.530466 0.300 Uiso 0.75 1 calc R U P . .


_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 Br2 2.5420(10) . ?
Ag1 P4 2.4564(14) . ?
Ag1 P6 2.4545(14) . ?
P3 C8 1.804(4) . ?
P3 C19 1.797(5) . ?
P3 C48 1.819(5) . ?
P3 C74 1.721(5) . ?
P4 C2 1.824(5) . ?
P4 C48 1.840(5) . ?
P4 C50 1.810(5) . ?
P5 C30 1.799(5) . ?
P5 C60 1.821(4) . ?
P5 C62 1.799(5) . ?
P5 C74 1.712(5) . ?
P6 C9 1.829(5) . ?
P6 C49 1.828(5) . ?
P6 C60 1.846(4) . ?
C1 H1 0.9500 . ?
C1 C3 1.387(9) . ?
C1 C6 1.381(11) . ?
C2 C3 1.412(7) . ?
C2 C5 1.376(8) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.405(8) . ?
C4 C6 1.374(10) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C32 1.391(8) . ?
C7 C62 1.401(7) . ?
C8 C36 1.380(7) . ?
C8 C68 1.380(7) . ?
C9 C31 1.395(7) . ?
C9 C51 1.401(8) . ?
C11 H11 0.9500 . ?
C11 C24 1.384(7) . ?
C11 C30 1.405(6) . ?
C12 H12 0.9500 . ?
C12 C17 1.387(7) . ?
C12 C25 1.381(10) . ?
C13 H13 0.9500 . ?
C13 C32 1.383(10) . ?
C13 C59 1.377(10) . ?
C14 H14 0.9500 . ?
C14 C23 1.402(8) . ?
C14 C49 1.401(7) . ?
C17 H17 0.9500 . ?
C17 C19 1.412(6) . ?
C18 H18 0.9500 . ?
C18 C20 1.354(10) . ?
C18 C31 1.394(8) . ?
C19 C22 1.385(8) . ?
C20 H20 0.9500 . ?
C20 C63 1.397(10) . ?
C21 H21 0.9500 . ?
C21 C38 1.385(9) . ?
C21 C57 1.374(9) . ?
C22 H22 0.9500 . ?
C22 C44 1.391(7) . ?
C23 H23 0.9500 . ?
C23 C42 1.370(10) . ?
C24 H24 0.9500 . ?
C24 C33 1.386(9) . ?
C25 H25 0.9500 . ?
C25 C44 1.394(9) . ?
C29 H29 0.9500 . ?
C29 C35 1.388(8) . ?
C29 C50 1.394(8) . ?
C30 C53 1.395(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C41 1.389(8) . ?
C35 H35 0.9500 . ?
C35 C40 1.379(11) . ?
C36 H36 0.9500 . ?
C36 C57 1.396(7) . ?
C37 H37 0.9500 . ?
C37 C42 1.389(9) . ?
C37 C58 1.393(8) . ?
C38 H38 0.9500 . ?
C38 C68 1.388(7) . ?
C40 H40 0.9500 . ?
C40 C61 1.390(12) . ?
C41 H41 0.9500 . ?
C41 C53 1.395(8) . ?
C42 H42 0.9500 . ?
C44 H44 0.9500 . ?
C47 H47 0.9500 . ?
C47 C59 1.376(8) . ?
C47 C62 1.389(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C58 1.386(8) . ?
C50 C67 1.402(7) . ?
C51 H51 0.9500 . ?
C51 C63 1.385(8) . ?
C53 H53 0.9500 . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61 0.9500 . ?
C61 C67 1.403(8) . ?
C63 H63 0.9500 . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C74 H74 0.95(2) . ?
P7 F10 1.606(5) . ?
P7 F27 1.584(5) . ?
P7 F34 1.521(7) . ?
P7 F45 1.559(6) . ?
P7 F46 1.543(7) . ?
P7 F55 1.513(6) . ?
O10 C15 1.29(2) . ?
O10 C26 1.325(16) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.34(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.33(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
P4 Ag1 Br2 123.67(4) . . ?
P6 Ag1 Br2 126.31(4) . . ?
P6 Ag1 P4 109.69(4) . . ?
C8 P3 C48 107.2(2) . . ?
C19 P3 C8 107.9(2) . . ?
C19 P3 C48 104.9(2) . . ?
C74 P3 C8 108.3(2) . . ?
C74 P3 C19 115.3(2) . . ?
C74 P3 C48 112.9(2) . . ?
C2 P4 Ag1 116.82(16) . . ?
C2 P4 C48 102.9(2) . . ?
C48 P4 Ag1 104.66(16) . . ?
C50 P4 Ag1 122.74(18) . . ?
C50 P4 C2 103.2(2) . . ?
C50 P4 C48 104.2(2) . . ?
C30 P5 C60 105.6(2) . . ?
C62 P5 C30 107.3(2) . . ?
C62 P5 C60 107.3(2) . . ?
C74 P5 C30 114.7(2) . . ?
C74 P5 C60 114.4(2) . . ?
C74 P5 C62 107.1(2) . . ?
C9 P6 Ag1 122.61(17) . . ?
C9 P6 C60 104.1(2) . . ?
C49 P6 Ag1 116.75(16) . . ?
C49 P6 C9 103.9(2) . . ?
C49 P6 C60 103.1(2) . . ?
C60 P6 Ag1 104.08(14) . . ?
C3 C1 H1 119.9 . . ?
C6 C1 H1 119.9 . . ?
C6 C1 C3 120.3(6) . . ?
C3 C2 P4 115.1(4) . . ?
C5 C2 P4 124.6(4) . . ?
C5 C2 C3 120.3(5) . . ?
C1 C3 C2 119.3(6) . . ?
C1 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 H4 119.6 . . ?
C6 C4 H4 119.6 . . ?
C6 C4 C5 120.7(6) . . ?
C2 C5 C4 119.1(5) . . ?
C2 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C1 C6 H6 119.9 . . ?
C4 C6 C1 120.2(6) . . ?
C4 C6 H6 119.9 . . ?
C32 C7 H7 120.0 . . ?
C32 C7 C62 120.0(6) . . ?
C62 C7 H7 120.0 . . ?
C36 C8 P3 116.7(4) . . ?
C68 C8 P3 123.2(4) . . ?
C68 C8 C36 120.1(4) . . ?
C31 C9 P6 121.8(4) . . ?
C31 C9 C51 119.8(5) . . ?
C51 C9 P6 118.4(4) . . ?
C24 C11 H11 120.0 . . ?
C24 C11 C30 120.1(5) . . ?
C30 C11 H11 120.0 . . ?
C17 C12 H12 119.8 . . ?
C25 C12 H12 119.8 . . ?
C25 C12 C17 120.3(5) . . ?
C32 C13 H13 120.2 . . ?
C59 C13 H13 120.2 . . ?
C59 C13 C32 119.6(5) . . ?
C23 C14 H14 120.3 . . ?
C49 C14 H14 120.3 . . ?
C49 C14 C23 119.4(5) . . ?
C12 C17 H17 120.1 . . ?
C12 C17 C19 119.8(5) . . ?
C19 C17 H17 120.1 . . ?
C20 C18 H18 119.5 . . ?
C20 C18 C31 121.1(6) . . ?
C31 C18 H18 119.5 . . ?
C17 C19 P3 119.7(4) . . ?
C22 C19 P3 120.9(4) . . ?
C22 C19 C17 119.3(5) . . ?
C18 C20 H20 119.9 . . ?
C18 C20 C63 120.2(5) . . ?
C63 C20 H20 119.9 . . ?
C38 C21 H21 119.6 . . ?
C57 C21 H21 119.6 . . ?
C57 C21 C38 120.8(5) . . ?
C19 C22 H22 119.7 . . ?
C19 C22 C44 120.6(5) . . ?
C44 C22 H22 119.7 . . ?
C14 C23 H23 119.5 . . ?
C42 C23 C14 121.0(5) . . ?
C42 C23 H23 119.5 . . ?
C11 C24 H24 120.0 . . ?
C11 C24 C33 120.0(5) . . ?
C33 C24 H24 120.0 . . ?
C12 C25 H25 119.9 . . ?
C12 C25 C44 120.2(5) . . ?
C44 C25 H25 119.9 . . ?
C35 C29 H29 119.5 . . ?
C35 C29 C50 120.9(6) . . ?
C50 C29 H29 119.5 . . ?
C11 C30 P5 116.5(4) . . ?
C53 C30 P5 123.5(4) . . ?
C53 C30 C11 119.9(5) . . ?
C9 C31 H31 120.4 . . ?
C18 C31 C9 119.3(6) . . ?
C18 C31 H31 120.4 . . ?
C7 C32 H32 119.9 . . ?
C13 C32 C7 120.1(6) . . ?
C13 C32 H32 119.9 . . ?
C24 C33 H33 119.8 . . ?
C24 C33 C41 120.3(5) . . ?
C41 C33 H33 119.8 . . ?
C29 C35 H35 120.2 . . ?
C40 C35 C29 119.7(7) . . ?
C40 C35 H35 120.2 . . ?
C8 C36 H36 120.0 . . ?
C8 C36 C57 120.0(5) . . ?
C57 C36 H36 120.0 . . ?
C42 C37 H37 119.8 . . ?
C42 C37 C58 120.4(6) . . ?
C58 C37 H37 119.8 . . ?
C21 C38 H38 120.3 . . ?
C21 C38 C68 119.5(6) . . ?
C68 C38 H38 120.3 . . ?
C35 C40 H40 119.7 . . ?
C35 C40 C61 120.6(6) . . ?
C61 C40 H40 119.7 . . ?
C33 C41 H41 119.8 . . ?
C33 C41 C53 120.4(6) . . ?
C53 C41 H41 119.8 . . ?
C23 C42 C37 119.6(5) . . ?
C23 C42 H42 120.2 . . ?
C37 C42 H42 120.2 . . ?
C22 C44 C25 119.7(6) . . ?
C22 C44 H44 120.1 . . ?
C25 C44 H44 120.1 . . ?
C59 C47 H47 119.9 . . ?
C59 C47 C62 120.2(5) . . ?
C62 C47 H47 119.9 . . ?
P3 C48 P4 112.0(3) . . ?
P3 C48 H48A 109.2 . . ?
P3 C48 H48B 109.2 . . ?
P4 C48 H48A 109.2 . . ?
P4 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C14 C49 P6 116.3(4) . . ?
C58 C49 P6 124.1(4) . . ?
C58 C49 C14 119.4(5) . . ?
C29 C50 P4 122.0(4) . . ?
C29 C50 C67 119.4(5) . . ?
C67 C50 P4 118.5(4) . . ?
C9 C51 H51 120.3 . . ?
C63 C51 C9 119.5(5) . . ?
C63 C51 H51 120.3 . . ?
C30 C53 C41 119.3(5) . . ?
C30 C53 H53 120.4 . . ?
C41 C53 H53 120.4 . . ?
C21 C57 C36 119.5(5) . . ?
C21 C57 H57 120.3 . . ?
C36 C57 H57 120.3 . . ?
C37 C58 H58 119.8 . . ?
C49 C58 C37 120.3(5) . . ?
C49 C58 H58 119.8 . . ?
C13 C59 H59 119.4 . . ?
C47 C59 C13 121.1(6) . . ?
C47 C59 H59 119.4 . . ?
P5 C60 P6 112.0(2) . . ?
P5 C60 H60A 109.2 . . ?
P5 C60 H60B 109.2 . . ?
P6 C60 H60A 109.2 . . ?
P6 C60 H60B 109.2 . . ?
H60A C60 H60B 107.9 . . ?
C40 C61 H61 120.0 . . ?
C40 C61 C67 120.1(6) . . ?
C67 C61 H61 120.0 . . ?
C7 C62 P5 117.9(4) . . ?
C47 C62 P5 123.0(4) . . ?
C47 C62 C7 119.0(5) . . ?
C20 C63 H63 119.9 . . ?
C51 C63 C20 120.1(6) . . ?
C51 C63 H63 119.9 . . ?
C50 C67 C61 119.3(6) . . ?
C50 C67 H67 120.3 . . ?
C61 C67 H67 120.3 . . ?
C8 C68 C38 120.2(5) . . ?
C8 C68 H68 119.9 . . ?
C38 C68 H68 119.9 . . ?
P3 C74 H74 113.8(13) . . ?
P5 C74 P3 129.6(3) . . ?
P5 C74 H74 112.6(13) . . ?
F27 P7 F10 179.2(4) . . ?
F34 P7 F10 87.0(4) . . ?
F34 P7 F27 93.7(4) . . ?
F34 P7 F45 91.2(7) . . ?
F34 P7 F46 175.9(7) . . ?
F45 P7 F10 87.1(3) . . ?
F45 P7 F27 92.5(4) . . ?
F46 P7 F10 91.5(4) . . ?
F46 P7 F27 87.7(4) . . ?
F46 P7 F45 84.8(7) . . ?
F55 P7 F10 89.7(3) . . ?
F55 P7 F27 90.7(3) . . ?
F55 P7 F34 93.8(8) . . ?
F55 P7 F45 173.8(7) . . ?
F55 P7 F46 90.0(7) . . ?
C15 O10 C26 114.9(12) . . ?
O10 C15 H15A 104.1 . . ?
O10 C15 H15B 104.1 . . ?
O10 C15 C16 133(2) . . ?
H15A C15 H15B 105.5 . . ?
C16 C15 H15A 104.1 . . ?
C16 C15 H15B 104.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O10 C26 H26A 108.4 . . ?
O10 C26 H26B 108.4 . . ?
O10 C26 C27 115.3(13) . . ?
H26A C26 H26B 107.5 . . ?
C27 C26 H26A 108.4 . . ?
C27 C26 H26B 108.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 P4 C2 C3 55.2(4) . . . . ?
Ag1 P4 C2 C5 -125.2(4) . . . . ?
Ag1 P4 C48 P3 -40.3(3) . . . . ?
Ag1 P4 C50 C29 177.0(4) . . . . ?
Ag1 P4 C50 C67 -7.0(5) . . . . ?
Ag1 P6 C9 C31 -174.1(4) . . . . ?
Ag1 P6 C9 C51 5.6(4) . . . . ?
Ag1 P6 C49 C14 -86.2(4) . . . . ?
Ag1 P6 C49 C58 88.3(5) . . . . ?
Ag1 P6 C60 P5 42.3(3) . . . . ?
P3 C8 C36 C57 178.2(4) . . . . ?
P3 C8 C68 C38 -177.8(5) . . . . ?
P3 C19 C22 C44 -176.2(4) . . . . ?
P4 C2 C3 C1 177.9(5) . . . . ?
P4 C2 C5 C4 -179.5(4) . . . . ?
P4 C50 C67 C61 -177.6(5) . . . . ?
P5 C30 C53 C41 -176.4(6) . . . . ?
P6 C9 C31 C18 -179.7(4) . . . . ?
P6 C9 C51 C63 179.7(4) . . . . ?
P6 C49 C58 C37 -174.4(5) . . . . ?
C2 P4 C48 P3 -162.8(2) . . . . ?
C2 P4 C50 C29 -48.4(5) . . . . ?
C2 P4 C50 C67 127.6(4) . . . . ?
C3 C1 C6 C4 -0.6(10) . . . . ?
C3 C2 C5 C4 0.2(8) . . . . ?
C5 C2 C3 C1 -1.7(8) . . . . ?
C5 C4 C6 C1 -1.0(10) . . . . ?
C6 C1 C3 C2 1.9(10) . . . . ?
C6 C4 C5 C2 1.2(9) . . . . ?
C8 P3 C19 C17 31.5(5) . . . . ?
C8 P3 C19 C22 -151.3(4) . . . . ?
C8 P3 C48 P4 -59.4(3) . . . . ?
C8 P3 C74 P5 -170.0(3) . . . . ?
C8 C36 C57 C21 -1.1(9) . . . . ?
C9 P6 C49 C14 52.1(4) . . . . ?
C9 P6 C49 C58 -133.4(5) . . . . ?
C9 P6 C60 P5 -87.1(3) . . . . ?
C9 C51 C63 C20 -0.1(8) . . . . ?
C11 C24 C33 C41 -0.9(10) . . . . ?
C11 C30 C53 C41 2.0(10) . . . . ?
C12 C17 C19 P3 176.9(5) . . . . ?
C12 C17 C19 C22 -0.3(8) . . . . ?
C12 C25 C44 C22 1.7(9) . . . . ?
C14 C23 C42 C37 -0.3(9) . . . . ?
C14 C49 C58 C37 -0.1(8) . . . . ?
C17 C12 C25 C44 -1.1(10) . . . . ?
C17 C19 C22 C44 0.9(8) . . . . ?
C18 C20 C63 C51 0.7(9) . . . . ?
C19 P3 C8 C36 57.7(4) . . . . ?
C19 P3 C8 C68 -124.8(4) . . . . ?
C19 P3 C48 P4 -173.9(2) . . . . ?
C19 P3 C74 P5 -49.0(4) . . . . ?
C19 C22 C44 C25 -1.6(9) . . . . ?
C20 C18 C31 C9 0.1(9) . . . . ?
C21 C38 C68 C8 0.6(10) . . . . ?
C23 C14 C49 P6 174.7(4) . . . . ?
C23 C14 C49 C58 0.0(8) . . . . ?
C24 C11 C30 P5 176.8(4) . . . . ?
C24 C11 C30 C53 -1.7(8) . . . . ?
C24 C33 C41 C53 1.3(12) . . . . ?
C25 C12 C17 C19 0.4(9) . . . . ?
C29 C35 C40 C61 0.0(11) . . . . ?
C29 C50 C67 C61 -1.5(8) . . . . ?
C30 P5 C60 P6 175.8(2) . . . . ?
C30 P5 C62 C7 -53.0(4) . . . . ?
C30 P5 C62 C47 130.1(4) . . . . ?
C30 P5 C74 P3 45.9(4) . . . . ?
C30 C11 C24 C33 1.2(9) . . . . ?
C31 C9 C51 C63 -0.5(7) . . . . ?
C31 C18 C20 C63 -0.7(9) . . . . ?
C32 C7 C62 P5 -177.0(4) . . . . ?
C32 C7 C62 C47 0.1(8) . . . . ?
C32 C13 C59 C47 0.6(9) . . . . ?
C33 C41 C53 C30 -1.8(12) . . . . ?
C35 C29 C50 P4 176.8(5) . . . . ?
C35 C29 C50 C67 0.9(8) . . . . ?
C35 C40 C61 C67 -0.7(11) . . . . ?
C36 C8 C68 C38 -0.4(9) . . . . ?
C38 C21 C57 C36 1.3(9) . . . . ?
C40 C61 C67 C50 1.4(10) . . . . ?
C42 C37 C58 C49 0.0(10) . . . . ?
C48 P3 C8 C36 -54.9(4) . . . . ?
C48 P3 C8 C68 122.7(5) . . . . ?
C48 P3 C19 C17 145.6(4) . . . . ?
C48 P3 C19 C22 -37.2(5) . . . . ?
C48 P3 C74 P5 71.5(4) . . . . ?
C48 P4 C2 C3 169.2(4) . . . . ?
C48 P4 C2 C5 -11.2(5) . . . . ?
C48 P4 C50 C29 58.8(5) . . . . ?
C48 P4 C50 C67 -125.2(4) . . . . ?
C49 P6 C9 C31 50.7(5) . . . . ?
C49 P6 C9 C51 -129.5(4) . . . . ?
C49 P6 C60 P5 164.7(3) . . . . ?
C49 C14 C23 C42 0.2(8) . . . . ?
C50 P4 C2 C3 -82.7(4) . . . . ?
C50 P4 C2 C5 97.0(5) . . . . ?
C50 P4 C48 P3 89.7(3) . . . . ?
C50 C29 C35 C40 -0.1(10) . . . . ?
C51 C9 C31 C18 0.5(8) . . . . ?
C57 C21 C38 C68 -1.1(10) . . . . ?
C58 C37 C42 C23 0.2(10) . . . . ?
C59 C13 C32 C7 -0.3(9) . . . . ?
C59 C47 C62 P5 177.1(4) . . . . ?
C59 C47 C62 C7 0.2(8) . . . . ?
C60 P5 C30 C11 177.3(4) . . . . ?
C60 P5 C30 C53 -4.2(6) . . . . ?
C60 P5 C62 C7 60.1(4) . . . . ?
C60 P5 C62 C47 -116.8(4) . . . . ?
C60 P5 C74 P3 -76.4(4) . . . . ?
C60 P6 C9 C31 -56.9(5) . . . . ?
C60 P6 C9 C51 122.9(4) . . . . ?
C60 P6 C49 C14 160.4(4) . . . . ?
C60 P6 C49 C58 -25.1(5) . . . . ?
C62 P5 C30 C11 -68.4(4) . . . . ?
C62 P5 C30 C53 110.0(5) . . . . ?
C62 P5 C60 P6 61.5(3) . . . . ?
C62 P5 C74 P3 164.9(3) . . . . ?
C62 C7 C32 C13 0.0(9) . . . . ?
C62 C47 C59 C13 -0.5(9) . . . . ?
C68 C8 C36 C57 0.6(8) . . . . ?
C74 P3 C8 C36 -176.9(4) . . . . ?
C74 P3 C8 C68 0.6(5) . . . . ?
C74 P3 C19 C17 -89.6(5) . . . . ?
C74 P3 C19 C22 87.5(5) . . . . ?
C74 P3 C48 P4 59.8(3) . . . . ?
C74 P5 C30 C11 50.4(5) . . . . ?
C74 P5 C30 C53 -131.2(5) . . . . ?
C74 P5 C60 P6 -57.1(3) . . . . ?
C74 P5 C62 C7 -176.7(4) . . . . ?
C74 P5 C62 C47 6.4(5) . . . . ?
C15 O10 C26 C27 172(3) . . . . ?
C26 O10 C15 C16 62(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_i2t2123
_database_code_depnum_ccdc_archive 'CCDC 2172293'
loop_
_audit_author_name
_audit_author_address
'Matthias Vogt'
;MLU Halle Wittenberg
Germany
;
_audit_update_record             
;
2022-10-12 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_audit_creation_date             2022-10-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C51 H45 Cu I P4, F5.6 P0.9, 0.1(F4 P), 0.875[CH2Cl2], 0.5[CH2Cl2]'
_chemical_formula_sum            'C51 H45 Cu F6 I P5'
_chemical_formula_weight         1117.16
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.0323(14)
_cell_length_b                   11.9050(5)
_cell_length_c                   39.489(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.076(4)
_cell_angle_gamma                90
_cell_volume                     10611.4(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    54991
_cell_measurement_temperature    170
_cell_measurement_theta_max      29.72
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.197
_exptl_absorpt_correction_T_max  0.8243
_exptl_absorpt_correction_T_min  0.2531
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4496
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 15 2 3.5970
-30 -27 -2 0.8303
30 2 -21 1.9134
1 4 6 0.7210
-5 -6 -3 0.4047

_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.171
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            41551
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.331
_diffrn_ambient_temperature      170
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
 215 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           30
_diffrn_source_power             1.500
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50
_reflns_d_resolution_high        0.727
_reflns_d_resolution_low         8.728
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              32
_reflns_limit_h_min              -32
_reflns_limit_k_max              13
_reflns_limit_k_min              -16
_reflns_limit_l_max              54
_reflns_limit_l_min              -54
_reflns_number_gt                8948
_reflns_number_total             10434
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.36.0.0 (STOE, 2020)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area X-Red 1.65.2.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.707
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.00036(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         10434
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1018P)²+34.2222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1754
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 P2-F4 = P2-F6 = P2-F7 = P2-F8
 1.65 with sigma of 0.02
 F4-F6 \\sim F8-F7
 with sigma of 0.05
 P2-F4 \\sim P2-F6 \\sim P2-F7 \\sim P2-F8
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P2 \\sim F4 \\sim F6 \\sim F7 \\sim F8: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 P2, F4, F6, F7, F8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: P007(0.9) F00A(0.9) F00H(0.9) F00K(0.9) F00X(0.9) P2(0.1) F4(0.1)
 F6(0.1) F7(0.1) F8(0.1)
6.a Ternary CH refined with riding coordinates:
 C00J(H00J)
6.b Secondary CH2 refined with riding coordinates:
 C00F(H00A,H00B), C00P(H00C,H00D)
6.c Aromatic/amide H refined with riding coordinates:
 C01G(H01G), C01R(H01R), C01T(H01T), C01U(H01U), C01S(H01S), C00O(H00O),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014), C016(H016), C017(H017), C018(H018), C019(H019),
 C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F),
 C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M),
 C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q)
6.d Fitted hexagon refined as free rotating group:
 C00N(C01G,C01R,C01T,C01U,C01S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I001 I 0.51907(2) 0.17567(3) 0.69990(2) 0.05589(14) Uani 1 1 d . . . . .
Cu02 Cu 0.55410(2) 0.28212(4) 0.65412(2) 0.03900(15) Uani 1 1 d . . . . .
P003 P 0.51286(4) 0.24458(8) 0.59406(3) 0.0345(2) Uani 1 1 d . . . . .
P004 P 0.47117(4) 0.47458(8) 0.60472(3) 0.0335(2) Uani 1 1 d . . . . .
P005 P 0.58341(4) 0.54396(9) 0.66881(3) 0.0354(2) Uani 1 1 d . . . . .
P006 P 0.65097(5) 0.33329(9) 0.67147(3) 0.0383(2) Uani 1 1 d . . . . .
P007 P 0.35191(19) 0.4128(4) 0.45226(14) 0.0518(12) Uani 0.9 1 d . . P A 1
F009 F 0.39021(14) 0.4651(3) 0.42980(8) 0.0624(8) Uani 1 1 d . . . A 1
F00A F 0.3780(3) 0.2927(3) 0.44957(14) 0.0922(15) Uani 0.9 1 d . . P A 1
F00C F 0.31465(19) 0.3588(4) 0.47471(14) 0.1023(15) Uani 1 1 d . . . A 1
C00D C 0.55555(18) 0.1852(3) 0.56804(11) 0.0386(8) Uani 1 1 d . . . . .
C00E C 0.69736(18) 0.2691(4) 0.64854(11) 0.0450(10) Uani 1 1 d . . . . .
C00F C 0.49777(17) 0.3884(3) 0.57562(10) 0.0353(8) Uani 1 1 d . . . . .
H00A H 0.533722 0.420722 0.573863 0.042 Uiso 1 1 calc R U . . .
H00B H 0.468252 0.386006 0.551616 0.042 Uiso 1 1 calc R U . . .
C00G C 0.60174(18) 0.5393(4) 0.71720(11) 0.0392(8) Uani 1 1 d . . . . .
F00H F 0.3227(3) 0.5299(4) 0.45279(18) 0.1000(16) Uani 0.9 1 d . . P A 1
C00I C 0.45780(17) 0.6140(3) 0.58537(11) 0.0390(8) Uani 1 1 d . . . . .
C00J C 0.51887(17) 0.4650(3) 0.64936(10) 0.0353(8) Uani 1 1 d . . . . .
H00J H 0.494864 0.471877 0.664922 0.042 Uiso 1 1 calc R U . . .
F00K F 0.4026(3) 0.4375(7) 0.48851(15) 0.103(2) Uani 0.9 1 d . . P A 1
C00L C 0.39975(17) 0.4221(3) 0.60219(11) 0.0392(8) Uani 1 1 d . . . . .
C00M C 0.5802(2) 0.6910(4) 0.65745(12) 0.0455(10) Uani 1 1 d . . . . .
C00N C 0.70232(13) 0.3394(3) 0.71824(7) 0.0513(11) Uani 1 1 d G . . . .
C01G C 0.68765(14) 0.2810(3) 0.74448(9) 0.0655(14) Uani 1 1 d G . . . .
H01G H 0.653185 0.238240 0.738043 0.079 Uiso 1 1 calc R U . . .
C01R C 0.72449(19) 0.2864(4) 0.78033(8) 0.090(2) Uani 1 1 d G . . . .
H01R H 0.714674 0.247360 0.797886 0.108 Uiso 1 1 calc R U . . .
C01T C 0.77600(18) 0.3503(4) 0.78995(7) 0.086(2) Uani 1 1 d G . . . .
H01T H 0.800647 0.353970 0.813936 0.103 Uiso 1 1 calc R U . . .
C01U C 0.79067(14) 0.4087(4) 0.76371(11) 0.087(2) Uani 1 1 d G . . . .
H01U H 0.825131 0.451460 0.770144 0.105 Uiso 1 1 calc R U . . .
C01S C 0.75383(15) 0.4033(3) 0.72786(9) 0.0683(15) Uani 1 1 d G . . . .
H01S H 0.763643 0.442341 0.710300 0.082 Uiso 1 1 calc R U . . .
C00O C 0.3320(2) 0.3357(5) 0.62729(17) 0.0600(13) Uani 1 1 d . . . . .
H00O H 0.324106 0.305433 0.646883 0.072 Uiso 1 1 calc R U . . .
C00P C 0.64403(18) 0.4833(4) 0.65762(11) 0.0420(9) Uani 1 1 d . . . . .
H00C H 0.680556 0.523029 0.670187 0.050 Uiso 1 1 calc R U . . .
H00D H 0.636218 0.489275 0.631901 0.050 Uiso 1 1 calc R U . . .
C00Q C 0.6483(2) 0.6073(4) 0.73823(13) 0.0539(11) Uani 1 1 d . . . . .
H00Q H 0.668653 0.652941 0.727325 0.065 Uiso 1 1 calc R U . . .
C00R C 0.6958(2) 0.1533(4) 0.64659(13) 0.0537(11) Uani 1 1 d . . . . .
H00R H 0.670971 0.113486 0.655892 0.064 Uiso 1 1 calc R U . . .
C00S C 0.7336(2) 0.3284(5) 0.63388(15) 0.0580(13) Uani 1 1 d . . . . .
H00S H 0.734942 0.406398 0.634845 0.070 Uiso 1 1 calc R U . . .
C00T C 0.3879(2) 0.3771(4) 0.63175(13) 0.0488(10) Uani 1 1 d . . . . .
H00T H 0.417535 0.374973 0.654303 0.059 Uiso 1 1 calc R U . . .
C00U C 0.4329(2) 0.6919(4) 0.60239(14) 0.0505(11) Uani 1 1 d . . . . .
H00U H 0.423813 0.671074 0.622592 0.061 Uiso 1 1 calc R U . . .
C00V C 0.4355(2) 0.8309(4) 0.55896(15) 0.0551(12) Uani 1 1 d . . . . .
H00V H 0.427136 0.903309 0.549728 0.066 Uiso 1 1 calc R U . . .
C00W C 0.6010(2) 0.7318(4) 0.63080(13) 0.0534(11) Uani 1 1 d . . . . .
H00W H 0.618543 0.683553 0.618894 0.064 Uiso 1 1 calc R U . . .
F00X F 0.3016(3) 0.3853(6) 0.41485(16) 0.1049(19) Uani 0.9 1 d . . P A 1
C00Y C 0.4611(2) 0.7551(4) 0.54287(14) 0.0561(12) Uani 1 1 d . . . . .
H00Y H 0.471187 0.776750 0.523088 0.067 Uiso 1 1 calc R U . . .
C00Z C 0.4724(2) 0.6454(4) 0.55587(12) 0.0479(10) Uani 1 1 d . . . . .
H00Z H 0.489553 0.593846 0.544722 0.058 Uiso 1 1 calc R U . . .
C010 C 0.3549(2) 0.4241(4) 0.56852(13) 0.0524(11) Uani 1 1 d . . . . .
H010 H 0.362034 0.454260 0.548679 0.063 Uiso 1 1 calc R U . . .
C011 C 0.60051(19) 0.2467(4) 0.56168(12) 0.0444(9) Uani 1 1 d . . . . .
H011 H 0.606418 0.321556 0.568696 0.053 Uiso 1 1 calc R U . . .
C012 C 0.3534(2) 0.1350(4) 0.52321(15) 0.0578(13) Uani 1 1 d . . . . .
H012 H 0.332926 0.138652 0.498520 0.069 Uiso 1 1 calc R U . . .
C013 C 0.5728(2) 0.4704(4) 0.73357(12) 0.0493(10) Uani 1 1 d . . . . .
H013 H 0.542344 0.424040 0.719643 0.059 Uiso 1 1 calc R U . . .
C014 C 0.4219(2) 0.7998(4) 0.58912(16) 0.0599(13) Uani 1 1 d . . . . .
H014 H 0.405268 0.851886 0.600399 0.072 Uiso 1 1 calc R U . . .
C015 C 0.44045(18) 0.1768(3) 0.57463(11) 0.0390(8) Uani 1 1 d . . . . .
C016 C 0.5477(2) 0.0734(4) 0.55710(13) 0.0483(10) Uani 1 1 d . . . . .
H016 H 0.517856 0.031179 0.560950 0.058 Uiso 1 1 calc R U . . .
C017 C 0.5952(3) 0.8453(5) 0.62240(16) 0.0684(16) Uani 1 1 d . . . . .
H017 H 0.607927 0.872675 0.604234 0.082 Uiso 1 1 calc R U . . .
C018 C 0.2877(2) 0.3393(5) 0.59379(18) 0.0627(14) Uani 1 1 d . . . . .
H018 H 0.249934 0.313377 0.591022 0.075 Uiso 1 1 calc R U . . .
C019 C 0.5844(2) 0.0241(4) 0.54031(14) 0.0554(12) Uani 1 1 d . . . . .
H019 H 0.578977 -0.050691 0.533068 0.066 Uiso 1 1 calc R U . . .
C01A C 0.4098(2) 0.1802(4) 0.53750(13) 0.0471(10) Uani 1 1 d . . . . .
H01A H 0.427385 0.213047 0.522301 0.057 Uiso 1 1 calc R U . . .
C01B C 0.2997(2) 0.3810(5) 0.56488(17) 0.0663(15) Uani 1 1 d . . . . .
H01B H 0.270228 0.380382 0.542272 0.080 Uiso 1 1 calc R U . . .
C01C C 0.3277(2) 0.0850(4) 0.54549(17) 0.0620(14) Uani 1 1 d . . . . .
H01C H 0.289916 0.054428 0.535843 0.074 Uiso 1 1 calc R U . . .
C01D C 0.5709(3) 0.9177(4) 0.64050(16) 0.0682(16) Uani 1 1 d . . . . .
H01D H 0.567572 0.993675 0.634702 0.082 Uiso 1 1 calc R U . . .
C01E C 0.4148(2) 0.1242(4) 0.59683(13) 0.0469(10) Uani 1 1 d . . . . .
H01E H 0.435520 0.118497 0.621439 0.056 Uiso 1 1 calc R U . . .
C01F C 0.5557(2) 0.7656(4) 0.67598(15) 0.0571(12) Uani 1 1 d . . . . .
H01F H 0.542296 0.739712 0.694046 0.068 Uiso 1 1 calc R U . . .
C01H C 0.6282(2) 0.0862(4) 0.53461(13) 0.0541(11) Uani 1 1 d . . . . .
H01H H 0.652700 0.053292 0.523604 0.065 Uiso 1 1 calc R U . . .
C01I C 0.6333(3) 0.5396(5) 0.79144(13) 0.0649(14) Uani 1 1 d . . . . .
H01I H 0.642912 0.541665 0.816340 0.078 Uiso 1 1 calc R U . . .
C01J C 0.7311(3) 0.0955(5) 0.63076(14) 0.0649(14) Uani 1 1 d . . . . .
H01J H 0.730318 0.017422 0.629702 0.078 Uiso 1 1 calc R U . . .
C01K C 0.3578(2) 0.0798(4) 0.58224(17) 0.0586(13) Uani 1 1 d . . . . .
H01K H 0.340029 0.046690 0.597263 0.070 Uiso 1 1 calc R U . . .
C01L C 0.6364(2) 0.1967(5) 0.54498(14) 0.0530(11) Uani 1 1 d . . . . .
H01L H 0.666111 0.238270 0.540793 0.064 Uiso 1 1 calc R U . . .
C01M C 0.7680(2) 0.2691(6) 0.61775(17) 0.0712(16) Uani 1 1 d . . . . .
H01M H 0.791727 0.308205 0.607508 0.085 Uiso 1 1 calc R U . . .
C01N C 0.6637(2) 0.6062(5) 0.77533(13) 0.0625(14) Uani 1 1 d . . . . .
H01N H 0.694866 0.650753 0.789437 0.075 Uiso 1 1 calc R U . . .
C01O C 0.5888(2) 0.4697(5) 0.77096(13) 0.0605(13) Uani 1 1 d . . . . .
H01O H 0.569475 0.422313 0.782061 0.073 Uiso 1 1 calc R U . . .
C01P C 0.5517(3) 0.8784(4) 0.66699(17) 0.0659(15) Uani 1 1 d . . . . .
H01P H 0.535539 0.928255 0.679231 0.079 Uiso 1 1 calc R U . . .
C01Q C 0.7671(2) 0.1551(6) 0.61679(16) 0.0690(16) Uani 1 1 d . . . . .
H01Q H 0.791224 0.117046 0.606553 0.083 Uiso 1 1 calc R U . . .
P2 P 0.3534(19) 0.407(3) 0.4557(13) 0.055(13) Uiso 0.1 1 d D U P B 2
F4 F 0.327(3) 0.307(4) 0.4261(14) 0.127(18) Uani 0.1 1 d D U P B 2
F6 F 0.371(3) 0.528(3) 0.4767(12) 0.089(11) Uani 0.1 1 d D U P B 2
F7 F 0.2918(12) 0.446(4) 0.4249(10) 0.065(10) Uani 0.1 1 d D U P B 2
F8 F 0.4192(12) 0.390(4) 0.4856(12) 0.072(14) Uani 0.1 1 d D U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I001 Cu02 2.5743(6) . ?
Cu02 P003 2.2792(11) . ?
Cu02 P006 2.2727(12) . ?
Cu02 C00J 2.321(4) . ?
P003 C00D 1.825(4) . ?
P003 C00F 1.847(4) . ?
P003 C015 1.831(4) . ?
P004 C00F 1.813(4) . ?
P004 C00I 1.810(4) . ?
P004 C00J 1.746(4) . ?
P004 C00L 1.797(4) . ?
P005 C00G 1.809(4) . ?
P005 C00J 1.750(4) . ?
P005 C00M 1.802(5) . ?
P005 C00P 1.811(4) . ?
P006 C00E 1.828(5) . ?
P006 C00N 1.837(3) . ?
P006 C00P 1.859(5) . ?
P007 F009 1.607(7) . ?
P007 F00A 1.579(6) . ?
P007 F00C 1.595(8) . ?
P007 F00H 1.565(6) . ?
P007 F00K 1.557(6) . ?
P007 F00X 1.589(6) . ?
C00D C011 1.398(6) . ?
C00D C016 1.391(6) . ?
C00E C00R 1.380(7) . ?
C00E C00S 1.392(7) . ?
C00F H00A 0.9700 . ?
C00F H00B 0.9700 . ?
C00G C00Q 1.400(6) . ?
C00G C013 1.373(6) . ?
C00I C00U 1.394(6) . ?
C00I C00Z 1.378(6) . ?
C00J H00J 0.9800 . ?
C00L C00T 1.399(6) . ?
C00L C010 1.395(6) . ?
C00M C00W 1.399(7) . ?
C00M C01F 1.403(7) . ?
C00N C01G 1.3900 . ?
C00N C01S 1.3900 . ?
C01G H01G 0.9300 . ?
C01G C01R 1.3900 . ?
C01R H01R 0.9300 . ?
C01R C01T 1.3900 . ?
C01T H01T 0.9300 . ?
C01T C01U 1.3900 . ?
C01U H01U 0.9300 . ?
C01U C01S 1.3900 . ?
C01S H01S 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00T 1.385(7) . ?
C00O C018 1.384(9) . ?
C00P H00C 0.9700 . ?
C00P H00D 0.9700 . ?
C00Q H00Q 0.9300 . ?
C00Q C01N 1.382(7) . ?
C00R H00R 0.9300 . ?
C00R C01J 1.397(7) . ?
C00S H00S 0.9300 . ?
C00S C01M 1.395(8) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00U C014 1.378(7) . ?
C00V H00V 0.9300 . ?
C00V C00Y 1.367(8) . ?
C00V C014 1.390(8) . ?
C00W H00W 0.9300 . ?
C00W C017 1.387(7) . ?
C00Y H00Y 0.9300 . ?
C00Y C00Z 1.395(7) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C01B 1.382(7) . ?
C011 H011 0.9300 . ?
C011 C01L 1.386(6) . ?
C012 H012 0.9300 . ?
C012 C01A 1.387(7) . ?
C012 C01C 1.372(9) . ?
C013 H013 0.9300 . ?
C013 C01O 1.392(6) . ?
C014 H014 0.9300 . ?
C015 C01A 1.397(6) . ?
C015 C01E 1.382(6) . ?
C016 H016 0.9300 . ?
C016 C019 1.402(7) . ?
C017 H017 0.9300 . ?
C017 C01D 1.371(9) . ?
C018 H018 0.9300 . ?
C018 C01B 1.363(9) . ?
C019 H019 0.9300 . ?
C019 C01H 1.367(7) . ?
C01A H01A 0.9300 . ?
C01B H01B 0.9300 . ?
C01C H01C 0.9300 . ?
C01C C01K 1.383(8) . ?
C01D H01D 0.9300 . ?
C01D C01P 1.364(9) . ?
C01E H01E 0.9300 . ?
C01E C01K 1.395(7) . ?
C01F H01F 0.9300 . ?
C01F C01P 1.383(7) . ?
C01H H01H 0.9300 . ?
C01H C01L 1.371(7) . ?
C01I H01I 0.9300 . ?
C01I C01N 1.374(8) . ?
C01I C01O 1.378(8) . ?
C01J H01J 0.9300 . ?
C01J C01Q 1.373(9) . ?
C01K H01K 0.9300 . ?
C01L H01L 0.9300 . ?
C01M H01M 0.9300 . ?
C01M C01Q 1.357(9) . ?
C01N H01N 0.9300 . ?
C01O H01O 0.9300 . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9300 . ?
P2 F4 1.635(14) . ?
P2 F6 1.638(14) . ?
P2 F7 1.629(13) . ?
P2 F8 1.630(14) . ?

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
P003 Cu02 I001 120.27(3) . . ?
P003 Cu02 C00J 94.78(10) . . ?
P006 Cu02 I001 117.93(3) . . ?
P006 Cu02 P003 113.62(4) . . ?
P006 Cu02 C00J 94.61(10) . . ?
C00J Cu02 I001 108.71(10) . . ?
C00D P003 Cu02 122.28(14) . . ?
C00D P003 C00F 102.10(19) . . ?
C00D P003 C015 103.32(19) . . ?
C00F P003 Cu02 100.65(13) . . ?
C015 P003 Cu02 122.26(15) . . ?
C015 P003 C00F 102.35(18) . . ?
C00I P004 C00F 107.57(19) . . ?
C00J P004 C00F 110.55(18) . . ?
C00J P004 C00I 116.49(18) . . ?
C00J P004 C00L 108.5(2) . . ?
C00L P004 C00F 107.81(19) . . ?
C00L P004 C00I 105.53(19) . . ?
C00G P005 C00P 108.72(19) . . ?
C00J P005 C00G 107.8(2) . . ?
C00J P005 C00M 117.1(2) . . ?
C00J P005 C00P 110.19(19) . . ?
C00M P005 C00G 105.5(2) . . ?
C00M P005 C00P 107.2(2) . . ?
C00E P006 Cu02 118.33(15) . . ?
C00E P006 C00N 101.60(17) . . ?
C00E P006 C00P 105.3(2) . . ?
C00N P006 Cu02 125.36(12) . . ?
C00N P006 C00P 102.67(18) . . ?
C00P P006 Cu02 100.94(14) . . ?
F00A P007 F009 89.9(4) . . ?
F00A P007 F00C 89.1(4) . . ?
F00A P007 F00X 86.8(4) . . ?
F00C P007 F009 178.9(4) . . ?
F00H P007 F009 90.4(3) . . ?
F00H P007 F00A 176.4(5) . . ?
F00H P007 F00C 90.7(4) . . ?
F00H P007 F00X 89.7(4) . . ?
F00K P007 F009 91.0(4) . . ?
F00K P007 F00A 91.7(4) . . ?
F00K P007 F00C 88.7(5) . . ?
F00K P007 F00H 91.9(4) . . ?
F00K P007 F00X 178.2(6) . . ?
F00X P007 F009 87.9(4) . . ?
F00X P007 F00C 92.3(4) . . ?
C011 C00D P003 121.1(3) . . ?
C016 C00D P003 120.2(3) . . ?
C016 C00D C011 118.4(4) . . ?
C00R C00E P006 115.8(4) . . ?
C00R C00E C00S 119.5(5) . . ?
C00S C00E P006 124.7(4) . . ?
P003 C00F H00A 109.7 . . ?
P003 C00F H00B 109.7 . . ?
P004 C00F P003 109.8(2) . . ?
P004 C00F H00A 109.7 . . ?
P004 C00F H00B 109.7 . . ?
H00A C00F H00B 108.2 . . ?
C00Q C00G P005 117.7(3) . . ?
C013 C00G P005 122.5(3) . . ?
C013 C00G C00Q 119.8(4) . . ?
C00U C00I P004 116.7(3) . . ?
C00Z C00I P004 123.1(3) . . ?
C00Z C00I C00U 120.2(4) . . ?
Cu02 C00J H00J 107.7 . . ?
P004 C00J Cu02 103.76(18) . . ?
P004 C00J P005 125.7(2) . . ?
P004 C00J H00J 107.7 . . ?
P005 C00J Cu02 102.97(17) . . ?
P005 C00J H00J 107.7 . . ?
C00T C00L P004 123.4(3) . . ?
C010 C00L P004 117.3(3) . . ?
C010 C00L C00T 119.3(4) . . ?
C00W C00M P005 121.9(4) . . ?
C00W C00M C01F 119.7(5) . . ?
C01F C00M P005 118.4(4) . . ?
C01G C00N P006 118.35(19) . . ?
C01G C00N C01S 120.0 . . ?
C01S C00N P006 121.61(19) . . ?
C00N C01G H01G 120.0 . . ?
C00N C01G C01R 120.0 . . ?
C01R C01G H01G 120.0 . . ?
C01G C01R H01R 120.0 . . ?
C01T C01R C01G 120.0 . . ?
C01T C01R H01R 120.0 . . ?
C01R C01T H01T 120.0 . . ?
C01R C01T C01U 120.0 . . ?
C01U C01T H01T 120.0 . . ?
C01T C01U H01U 120.0 . . ?
C01S C01U C01T 120.0 . . ?
C01S C01U H01U 120.0 . . ?
C00N C01S H01S 120.0 . . ?
C01U C01S C00N 120.0 . . ?
C01U C01S H01S 120.0 . . ?
C00T C00O H00O 119.9 . . ?
C018 C00O H00O 119.9 . . ?
C018 C00O C00T 120.3(5) . . ?
P005 C00P P006 108.0(2) . . ?
P005 C00P H00C 110.1 . . ?
P005 C00P H00D 110.1 . . ?
P006 C00P H00C 110.1 . . ?
P006 C00P H00D 110.1 . . ?
H00C C00P H00D 108.4 . . ?
C00G C00Q H00Q 120.2 . . ?
C01N C00Q C00G 119.5(5) . . ?
C01N C00Q H00Q 120.2 . . ?
C00E C00R H00R 119.8 . . ?
C00E C00R C01J 120.5(5) . . ?
C01J C00R H00R 119.8 . . ?
C00E C00S H00S 120.4 . . ?
C00E C00S C01M 119.1(6) . . ?
C01M C00S H00S 120.4 . . ?
C00L C00T H00T 120.1 . . ?
C00O C00T C00L 119.7(5) . . ?
C00O C00T H00T 120.1 . . ?
C00I C00U H00U 120.2 . . ?
C014 C00U C00I 119.6(5) . . ?
C014 C00U H00U 120.2 . . ?
C00Y C00V H00V 120.1 . . ?
C00Y C00V C014 119.9(5) . . ?
C014 C00V H00V 120.1 . . ?
C00M C00W H00W 120.5 . . ?
C017 C00W C00M 119.1(5) . . ?
C017 C00W H00W 120.5 . . ?
C00V C00Y H00Y 119.7 . . ?
C00V C00Y C00Z 120.6(5) . . ?
C00Z C00Y H00Y 119.7 . . ?
C00I C00Z C00Y 119.4(5) . . ?
C00I C00Z H00Z 120.3 . . ?
C00Y C00Z H00Z 120.3 . . ?
C00L C010 H010 120.2 . . ?
C01B C010 C00L 119.5(5) . . ?
C01B C010 H010 120.2 . . ?
C00D C011 H011 119.8 . . ?
C01L C011 C00D 120.4(4) . . ?
C01L C011 H011 119.8 . . ?
C01A C012 H012 120.0 . . ?
C01C C012 H012 120.0 . . ?
C01C C012 C01A 120.0(5) . . ?
C00G C013 H013 119.9 . . ?
C00G C013 C01O 120.2(4) . . ?
C01O C013 H013 119.9 . . ?
C00U C014 C00V 120.3(5) . . ?
C00U C014 H014 119.9 . . ?
C00V C014 H014 119.9 . . ?
C01A C015 P003 120.6(4) . . ?
C01E C015 P003 120.0(3) . . ?
C01E C015 C01A 119.3(4) . . ?
C00D C016 H016 119.8 . . ?
C00D C016 C019 120.5(4) . . ?
C019 C016 H016 119.8 . . ?
C00W C017 H017 119.6 . . ?
C01D C017 C00W 120.9(6) . . ?
C01D C017 H017 119.6 . . ?
C00O C018 H018 120.1 . . ?
C01B C018 C00O 119.9(5) . . ?
C01B C018 H018 120.1 . . ?
C016 C019 H019 120.1 . . ?
C01H C019 C016 119.7(5) . . ?
C01H C019 H019 120.1 . . ?
C012 C01A C015 120.3(5) . . ?
C012 C01A H01A 119.8 . . ?
C015 C01A H01A 119.8 . . ?
C010 C01B H01B 119.4 . . ?
C018 C01B C010 121.2(5) . . ?
C018 C01B H01B 119.4 . . ?
C012 C01C H01C 119.9 . . ?
C012 C01C C01K 120.2(4) . . ?
C01K C01C H01C 119.9 . . ?
C017 C01D H01D 120.0 . . ?
C01P C01D C017 120.1(5) . . ?
C01P C01D H01D 120.0 . . ?
C015 C01E H01E 120.1 . . ?
C015 C01E C01K 119.9(5) . . ?
C01K C01E H01E 120.1 . . ?
C00M C01F H01F 120.5 . . ?
C01P C01F C00M 119.1(5) . . ?
C01P C01F H01F 120.5 . . ?
C019 C01H H01H 119.7 . . ?
C019 C01H C01L 120.6(4) . . ?
C01L C01H H01H 119.7 . . ?
C01N C01I H01I 119.8 . . ?
C01N C01I C01O 120.4(5) . . ?
C01O C01I H01I 119.8 . . ?
C00R C01J H01J 120.4 . . ?
C01Q C01J C00R 119.3(6) . . ?
C01Q C01J H01J 120.4 . . ?
C01C C01K C01E 120.2(5) . . ?
C01C C01K H01K 119.9 . . ?
C01E C01K H01K 119.9 . . ?
C011 C01L H01L 119.8 . . ?
C01H C01L C011 120.4(5) . . ?
C01H C01L H01L 119.8 . . ?
C00S C01M H01M 119.6 . . ?
C01Q C01M C00S 120.9(6) . . ?
C01Q C01M H01M 119.6 . . ?
C00Q C01N H01N 119.9 . . ?
C01I C01N C00Q 120.3(5) . . ?
C01I C01N H01N 119.9 . . ?
C013 C01O H01O 120.2 . . ?
C01I C01O C013 119.7(5) . . ?
C01I C01O H01O 120.2 . . ?
C01D C01P C01F 121.2(6) . . ?
C01D C01P H01P 119.4 . . ?
C01F C01P H01P 119.4 . . ?
C01J C01Q H01Q 119.6 . . ?
C01M C01Q C01J 120.7(5) . . ?
C01M C01Q H01Q 119.6 . . ?
F4 P2 F6 165(4) . . ?
F7 P2 F4 69(2) . . ?
F7 P2 F6 98(3) . . ?
F7 P2 F8 170(4) . . ?
F8 P2 F4 118(4) . . ?
F8 P2 F6 74(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu02 P003 C00D C011 -67.4(4) . . . . ?
Cu02 P003 C00D C016 106.4(3) . . . . ?
Cu02 P003 C00F P004 -39.7(2) . . . . ?
Cu02 P003 C015 C01A 163.8(3) . . . . ?
Cu02 P003 C015 C01E -14.4(4) . . . . ?
Cu02 P006 C00E C00R -51.2(4) . . . . ?
Cu02 P006 C00E C00S 129.8(4) . . . . ?
Cu02 P006 C00N C01G 18.7(3) . . . . ?
Cu02 P006 C00N C01S -159.30(18) . . . . ?
Cu02 P006 C00P P005 41.0(2) . . . . ?
P003 C00D C011 C01L 173.6(4) . . . . ?
P003 C00D C016 C019 -173.6(4) . . . . ?
P003 C015 C01A C012 -175.8(4) . . . . ?
P003 C015 C01E C01K 175.3(4) . . . . ?
P004 C00I C00U C014 179.7(4) . . . . ?
P004 C00I C00Z C00Y -179.3(4) . . . . ?
P004 C00L C00T C00O -178.3(4) . . . . ?
P004 C00L C010 C01B 177.7(4) . . . . ?
P005 C00G C00Q C01N -180.0(4) . . . . ?
P005 C00G C013 C01O 179.8(4) . . . . ?
P005 C00M C00W C017 177.6(4) . . . . ?
P005 C00M C01F C01P -178.6(4) . . . . ?
P006 C00E C00R C01J -177.7(4) . . . . ?
P006 C00E C00S C01M 178.6(4) . . . . ?
P006 C00N C01G C01R -178.0(3) . . . . ?
P006 C00N C01S C01U 177.9(3) . . . . ?
C00D P003 C00F P004 -166.3(2) . . . . ?
C00D P003 C015 C01A -53.3(4) . . . . ?
C00D P003 C015 C01E 128.6(3) . . . . ?
C00D C011 C01L C01H -0.2(7) . . . . ?
C00D C016 C019 C01H -0.1(8) . . . . ?
C00E P006 C00N C01G -119.0(3) . . . . ?
C00E P006 C00N C01S 63.0(3) . . . . ?
C00E P006 C00P P005 164.6(2) . . . . ?
C00E C00R C01J C01Q -0.7(8) . . . . ?
C00E C00S C01M C01Q -1.2(9) . . . . ?
C00F P003 C00D C011 43.7(4) . . . . ?
C00F P003 C00D C016 -142.5(4) . . . . ?
C00F P003 C015 C01A 52.5(4) . . . . ?
C00F P003 C015 C01E -125.6(3) . . . . ?
C00F P004 C00I C00U 175.5(3) . . . . ?
C00F P004 C00I C00Z -6.1(4) . . . . ?
C00F P004 C00J Cu02 -33.1(2) . . . . ?
C00F P004 C00J P005 84.3(3) . . . . ?
C00F P004 C00L C00T 117.0(4) . . . . ?
C00F P004 C00L C010 -61.1(4) . . . . ?
C00G P005 C00J Cu02 -81.8(2) . . . . ?
C00G P005 C00J P004 160.4(3) . . . . ?
C00G P005 C00M C00W 141.9(4) . . . . ?
C00G P005 C00M C01F -38.3(4) . . . . ?
C00G P005 C00P P006 63.3(3) . . . . ?
C00G C00Q C01N C01I -0.6(9) . . . . ?
C00G C013 C01O C01I 0.8(9) . . . . ?
C00I P004 C00F P003 179.60(19) . . . . ?
C00I P004 C00J Cu02 -156.30(17) . . . . ?
C00I P004 C00J P005 -38.8(4) . . . . ?
C00I P004 C00L C00T -128.3(4) . . . . ?
C00I P004 C00L C010 53.6(4) . . . . ?
C00I C00U C014 C00V 0.0(8) . . . . ?
C00J P004 C00F P003 51.4(3) . . . . ?
C00J P004 C00I C00U -59.8(4) . . . . ?
C00J P004 C00I C00Z 118.6(4) . . . . ?
C00J P004 C00L C00T -2.8(4) . . . . ?
C00J P004 C00L C010 179.1(4) . . . . ?
C00J P005 C00G C00Q -173.0(4) . . . . ?
C00J P005 C00G C013 8.5(4) . . . . ?
C00J P005 C00M C00W -98.2(4) . . . . ?
C00J P005 C00M C01F 81.5(4) . . . . ?
C00J P005 C00P P006 -54.6(3) . . . . ?
C00L P004 C00F P003 -67.0(2) . . . . ?
C00L P004 C00I C00U 60.6(4) . . . . ?
C00L P004 C00I C00Z -121.0(4) . . . . ?
C00L P004 C00J Cu02 84.9(2) . . . . ?
C00L P004 C00J P005 -157.7(3) . . . . ?
C00L C010 C01B C018 1.9(9) . . . . ?
C00M P005 C00G C00Q -47.1(4) . . . . ?
C00M P005 C00G C013 134.4(4) . . . . ?
C00M P005 C00J Cu02 159.6(2) . . . . ?
C00M P005 C00J P004 41.8(4) . . . . ?
C00M P005 C00P P006 176.9(2) . . . . ?
C00M C00W C017 C01D 1.8(8) . . . . ?
C00M C01F C01P C01D 0.2(8) . . . . ?
C00N P006 C00E C00R 90.3(4) . . . . ?
C00N P006 C00E C00S -88.8(4) . . . . ?
C00N P006 C00P P005 -89.4(2) . . . . ?
C00N C01G C01R C01T 0.0 . . . . ?
C01G C00N C01S C01U 0.0 . . . . ?
C01G C01R C01T C01U 0.0 . . . . ?
C01R C01T C01U C01S 0.0 . . . . ?
C01T C01U C01S C00N 0.0 . . . . ?
C01S C00N C01G C01R 0.0 . . . . ?
C00O C018 C01B C010 -2.5(9) . . . . ?
C00P P005 C00G C00Q 67.6(4) . . . . ?
C00P P005 C00G C013 -110.9(4) . . . . ?
C00P P005 C00J Cu02 36.7(2) . . . . ?
C00P P005 C00J P004 -81.1(3) . . . . ?
C00P P005 C00M C00W 26.2(4) . . . . ?
C00P P005 C00M C01F -154.1(4) . . . . ?
C00P P006 C00E C00R -163.0(3) . . . . ?
C00P P006 C00E C00S 18.0(4) . . . . ?
C00P P006 C00N C01G 132.1(2) . . . . ?
C00P P006 C00N C01S -45.8(3) . . . . ?
C00Q C00G C013 C01O 1.3(7) . . . . ?
C00R C00E C00S C01M -0.4(7) . . . . ?
C00R C01J C01Q C01M -1.0(8) . . . . ?
C00S C00E C00R C01J 1.4(7) . . . . ?
C00S C01M C01Q C01J 1.9(9) . . . . ?
C00T C00L C010 C01B -0.5(7) . . . . ?
C00T C00O C018 C01B 1.8(8) . . . . ?
C00U C00I C00Z C00Y -1.0(7) . . . . ?
C00V C00Y C00Z C00I -0.5(7) . . . . ?
C00W C00M C01F C01P 1.2(7) . . . . ?
C00W C017 C01D C01P -0.5(9) . . . . ?
C00Y C00V C014 C00U -1.5(8) . . . . ?
C00Z C00I C00U C014 1.3(7) . . . . ?
C010 C00L C00T C00O -0.3(7) . . . . ?
C011 C00D C016 C019 0.4(7) . . . . ?
C012 C01C C01K C01E -0.8(8) . . . . ?
C013 C00G C00Q C01N -1.4(8) . . . . ?
C014 C00V C00Y C00Z 1.8(8) . . . . ?
C015 P003 C00D C011 149.7(4) . . . . ?
C015 P003 C00D C016 -36.6(4) . . . . ?
C015 P003 C00F P004 87.0(2) . . . . ?
C015 C01E C01K C01C 2.1(7) . . . . ?
C016 C00D C011 C01L -0.3(7) . . . . ?
C016 C019 C01H C01L -0.4(8) . . . . ?
C017 C01D C01P C01F -0.5(9) . . . . ?
C018 C00O C00T C00L -0.3(8) . . . . ?
C019 C01H C01L C011 0.5(8) . . . . ?
C01A C012 C01C C01K 0.3(8) . . . . ?
C01A C015 C01E C01K -2.9(6) . . . . ?
C01C C012 C01A C015 -1.0(7) . . . . ?
C01E C015 C01A C012 2.3(7) . . . . ?
C01F C00M C00W C017 -2.1(7) . . . . ?
C01N C01I C01O C013 -2.8(9) . . . . ?
C01O C01I C01N C00Q 2.7(10) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 452 electrons were 
found in a volume of 1700Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.875[CH2Cl2], 0.5[CH2Cl2] per ASU (7 + 4 CH2Cl2 per unit cell)
which account for 462 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.446 0.750 312.0 71.7 '1.75 dcm'
2 0.000 0.554 0.250 312.0 71.2 '1.75 dcm'
3 0.250 0.250 1.000 113.3 41.3 '1 dcm'
4 0.250 0.750 0.500 113.3 41.3 '1 dcm'
5 0.500 -0.054 0.750 312.0 71.7 '1.75 dcm'
6 0.500 0.054 0.250 312.0 71.2 '1.75 dcm'
7 0.750 0.250 0.500 113.3 41.3 '1 dcm'
8 0.750 0.750 1.000 113.3 41.3 '1 dcm'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'glass fibre, Fromblin oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_i2t2122_pl
_database_code_depnum_ccdc_archive 'CCDC 2172295'
loop_
_audit_author_name
_audit_author_address
'L. Maser'
;MLU Halle Wittenberg
Germany
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_audit_creation_date             2021-07-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H45 Br Cu P4, F6 P, 1.394(C H2 Cl2)'
_chemical_formula_sum            'C52.39 H47.79 Br Cl2.79 Cu F6 P5'
_chemical_formula_weight         1188.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.897(2)
_cell_length_b                   11.8212(7)
_cell_length_c                   38.426(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.849(6)
_cell_angle_gamma                90
_cell_volume                     10442.4(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    501
_cell_measurement_temperature    170.15
_cell_measurement_theta_max      25.335
_cell_measurement_theta_min      1.98
_shelx_estimated_absorpt_T_max   0.825
_shelx_estimated_absorpt_T_min   0.565
_exptl_absorpt_coefficient_mu    1.537
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             4820
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1688
_diffrn_reflns_av_unetI/netI     0.1031
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            47825
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.215
_diffrn_reflns_theta_min         2.699
_diffrn_ambient_temperature      170.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9272
_reflns_number_total             13794
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.283
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         13794
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0880
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1070P)²+82.1918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2167
_refine_ls_wR_factor_ref         0.2577
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl2) = Uanis(Cl4) = Uanis(C51)
3. Others
 Fixed Sof: Cl1(0.8936) Cl3(0.8936) C38(0.8936) H38A(0.8936) H38B(0.8936)
 Cl2(0.5) Cl4(0.5) C51(0.5) H51A(0.5) H51B(0.5)
4.a Ternary CH refined with riding coordinates:
 C9(H9)
4.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C38(H38A,H38B), C51(H51A,H51B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C12(H12), C13(H13), C14(H14),
 C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34),
 C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43),
  C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
 C53(H53), C54(H54)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.42589(3) -0.56823(5) -0.69709(2) 0.03867(18) Uani 1 1 d . . . . .
Cu2 Cu -0.34950(3) -0.46756(6) -0.65446(2) 0.02648(17) Uani 1 1 d . . . . .
P2 P -0.33714(6) -0.20410(11) -0.66989(3) 0.0234(3) Uani 1 1 d . . . . .
P3 P -0.38335(6) -0.27498(11) -0.60482(3) 0.0223(3) Uani 1 1 d . . . . .
P4 P -0.32993(6) -0.50577(11) -0.59439(3) 0.0229(3) Uani 1 1 d . . . . .
P5 P -0.27032(7) -0.41434(12) -0.67198(4) 0.0256(3) Uani 1 1 d . . . . .
C1 C -0.3703(4) 0.1340(5) -0.6694(2) 0.0472(18) Uani 1 1 d . . . . .
H1 H -0.399983 0.184207 -0.682090 0.057 Uiso 1 1 calc R U . . .
C2 C -0.3061(4) -0.4628(9) -0.7814(2) 0.059(2) Uani 1 1 d . . . . .
H2 H -0.333997 -0.503845 -0.799310 0.071 Uiso 1 1 calc R U . . .
C3 C -0.2651(4) -0.4001(8) -0.79110(19) 0.059(2) Uani 1 1 d . . . . .
H3 H -0.264987 -0.396427 -0.815775 0.071 Uiso 1 1 calc R U . . .
C4 C -0.3664(3) -0.1432(6) -0.77725(17) 0.0431(16) Uani 1 1 d . . . . .
H4 H -0.350699 -0.094720 -0.791921 0.052 Uiso 1 1 calc R U . . .
C5 C -0.3680(2) -0.2113(4) -0.71839(13) 0.0246(10) Uani 1 1 d . . . . .
C6 C -0.2642(3) -0.2629(5) -0.65884(15) 0.0286(11) Uani 1 1 d . . . . .
H6A H -0.245374 -0.255357 -0.632585 0.034 Uiso 1 1 calc R U . . .
H6B H -0.240333 -0.221994 -0.672142 0.034 Uiso 1 1 calc R U . . .
C7 C -0.3272(2) -0.3608(4) -0.57575(14) 0.0251(10) Uani 1 1 d . . . . .
H7A H -0.332914 -0.363704 -0.551193 0.030 Uiso 1 1 calc R U . . .
H7B H -0.288643 -0.326825 -0.573868 0.030 Uiso 1 1 calc R U . . .
C8 C -0.4531(2) -0.3288(4) -0.60223(15) 0.0268(10) Uani 1 1 d . . . . .
C9 C -0.3817(3) -0.2852(4) -0.65006(13) 0.0254(10) Uani 1 1 d . . . . .
H9 H -0.422521 -0.279359 -0.665741 0.030 Uiso 1 1 calc R U . . .
C10 C -0.3767(3) -0.5718(5) -0.53801(16) 0.0337(12) Uani 1 1 d . . . . .
H10 H -0.342878 -0.538914 -0.522274 0.040 Uiso 1 1 calc R U . . .
C11 C -0.2669(3) -0.4101(5) -0.71920(15) 0.0306(12) Uani 1 1 d . . . . .
C12 C -0.2244(4) -0.3424(8) -0.7656(2) 0.061(2) Uani 1 1 d . . . . .
H12 H -0.196116 -0.298455 -0.772769 0.073 Uiso 1 1 calc R U . . .
C13 C -0.3737(3) 0.0195(5) -0.67806(18) 0.0369(13) Uani 1 1 d . . . . .
H13 H -0.405619 -0.008530 -0.696603 0.044 Uiso 1 1 calc R U . . .
C14 C -0.3442(3) -0.1410(5) -0.74006(16) 0.0372(14) Uani 1 1 d . . . . .
H14 H -0.312772 -0.091955 -0.729192 0.045 Uiso 1 1 calc R U . . .
C15 C -0.3832(3) -0.5748(4) -0.57526(15) 0.0279(11) Uani 1 1 d . . . . .
C16 C -0.2596(2) -0.5642(5) -0.56820(13) 0.0253(10) Uani 1 1 d . . . . .
C17 C -0.0962(3) -0.5902(7) -0.61687(19) 0.0481(18) Uani 1 1 d . . . . .
H17 H -0.060715 -0.628407 -0.606173 0.058 Uiso 1 1 calc R U . . .
C18 C -0.4324(3) -0.6257(5) -0.59812(18) 0.0335(12) Uani 1 1 d . . . . .
H18 H -0.436468 -0.629867 -0.623380 0.040 Uiso 1 1 calc R U . . .
C19 C -0.4194(3) -0.6168(6) -0.5240(2) 0.0430(16) Uani 1 1 d . . . . .
H19 H -0.414963 -0.613667 -0.498733 0.052 Uiso 1 1 calc R U . . .
C20 C -0.2039(3) -0.7268(6) -0.54055(19) 0.0424(15) Uani 1 1 d . . . . .
H20 H -0.202287 -0.803493 -0.532900 0.051 Uiso 1 1 calc R U . . .
C21 C -0.3767(3) -0.1348(4) -0.58559(15) 0.0284(11) Uani 1 1 d . . . . .
C22 C -0.2817(4) 0.1015(6) -0.62346(19) 0.0439(16) Uani 1 1 d . . . . .
H22 H -0.250650 0.129955 -0.604392 0.053 Uiso 1 1 calc R U . . .
C23 C -0.3298(3) -0.0546(4) -0.65928(15) 0.0293(11) Uani 1 1 d . . . . .
C24 C -0.4123(3) -0.2869(5) -0.73397(15) 0.0316(12) Uani 1 1 d . . . . .
H24 H -0.427350 -0.336606 -0.719342 0.038 Uiso 1 1 calc R U . . .
C25 C -0.4941(3) -0.3755(5) -0.63085(18) 0.0355(12) Uani 1 1 d . . . . .
H25 H -0.486853 -0.380855 -0.653905 0.043 Uiso 1 1 calc R U . . .
C26 C -0.0974(3) -0.4740(8) -0.6193(2) 0.0519(18) Uani 1 1 d . . . . .
H26 H -0.062425 -0.432627 -0.610011 0.062 Uiso 1 1 calc R U . . .
C27 C -0.4113(3) -0.2158(7) -0.79308(18) 0.0464(16) Uani 1 1 d . . . . .
H27 H -0.426723 -0.216507 -0.818631 0.056 Uiso 1 1 calc R U . . .
C28 C -0.1558(3) -0.5507(6) -0.54523(17) 0.0361(13) Uani 1 1 d . . . . .
H28 H -0.121271 -0.506826 -0.540776 0.043 Uiso 1 1 calc R U . . .
C29 C -0.1989(3) -0.5943(6) -0.64604(18) 0.0379(13) Uani 1 1 d . . . . .
H29 H -0.233707 -0.636254 -0.655095 0.045 Uiso 1 1 calc R U . . .
C30 C -0.4185(3) -0.0555(5) -0.60307(17) 0.0338(12) Uani 1 1 d . . . . .
H30 H -0.447971 -0.076825 -0.624119 0.041 Uiso 1 1 calc R U . . .
C31 C -0.4753(3) -0.6702(6) -0.5840(2) 0.0444(16) Uani 1 1 d . . . . .
H31 H -0.509267 -0.703289 -0.599448 0.053 Uiso 1 1 calc R U . . .
C32 C -0.4172(3) 0.0534(5) -0.5899(2) 0.0405(15) Uani 1 1 d . . . . .
H32 H -0.445889 0.106583 -0.601778 0.049 Uiso 1 1 calc R U . . .
C33 C -0.2000(3) -0.4759(5) -0.64880(15) 0.0302(11) Uani 1 1 d . . . . .
C34 C -0.1528(3) -0.6630(6) -0.53489(18) 0.0404(14) Uani 1 1 d . . . . .
H34 H -0.116161 -0.696905 -0.523971 0.049 Uiso 1 1 calc R U . . .
C35 C -0.5143(4) -0.3661(7) -0.5632(2) 0.0519(19) Uani 1 1 d . . . . .
H35 H -0.520728 -0.365223 -0.539861 0.062 Uiso 1 1 calc R U . . .
C36 C -0.2092(3) -0.5020(5) -0.56212(16) 0.0313(11) Uani 1 1 d . . . . .
H36 H -0.210870 -0.425095 -0.569533 0.038 Uiso 1 1 calc R U . . .
C37 C -0.4343(3) -0.2882(7) -0.77183(16) 0.0422(15) Uani 1 1 d . . . . .
H37 H -0.464859 -0.338666 -0.782985 0.051 Uiso 1 1 calc R U . . .
C39 C -0.3240(4) 0.1747(5) -0.6426(2) 0.0476(19) Uani 1 1 d . . . . .
H39 H -0.321198 0.253311 -0.637277 0.057 Uiso 1 1 calc R U . . .
C40 C -0.5565(3) -0.4086(6) -0.5921(2) 0.0463(17) Uani 1 1 d . . . . .
H40 H -0.592543 -0.433631 -0.588990 0.056 Uiso 1 1 calc R U . . .
C41 C -0.2838(3) -0.0128(5) -0.63169(17) 0.0366(13) Uani 1 1 d . . . . .
H41 H -0.254159 -0.062345 -0.618611 0.044 Uiso 1 1 calc R U . . .
C42 C -0.4675(3) -0.6654(6) -0.5461(2) 0.0460(18) Uani 1 1 d . . . . .
H42 H -0.496346 -0.696531 -0.536086 0.055 Uiso 1 1 calc R U . . .
C43 C -0.4629(3) -0.3248(6) -0.56779(19) 0.0417(15) Uani 1 1 d . . . . .
H43 H -0.434265 -0.293785 -0.547854 0.050 Uiso 1 1 calc R U . . .
C44 C -0.3334(3) -0.1031(5) -0.55534(16) 0.0346(12) Uani 1 1 d . . . . .
H44 H -0.304493 -0.156085 -0.543565 0.041 Uiso 1 1 calc R U . . .
C45 C -0.5461(3) -0.4147(6) -0.6260(2) 0.0443(16) Uani 1 1 d . . . . .
H45 H -0.574800 -0.445915 -0.645886 0.053 Uiso 1 1 calc R U . . .
C46 C -0.3078(4) -0.4676(7) -0.74512(18) 0.0473(17) Uani 1 1 d . . . . .
H46 H -0.336996 -0.510544 -0.738630 0.057 Uiso 1 1 calc R U . . .
C47 C -0.2565(3) -0.6775(5) -0.55727(17) 0.0361(13) Uani 1 1 d . . . . .
H47 H -0.291204 -0.720824 -0.561462 0.043 Uiso 1 1 calc R U . . .
C48 C -0.3322(3) 0.0070(5) -0.54212(19) 0.0419(15) Uani 1 1 d . . . . .
H48 H -0.302667 0.028357 -0.521117 0.050 Uiso 1 1 calc R U . . .
C49 C -0.1490(3) -0.4155(6) -0.63496(19) 0.0421(15) Uani 1 1 d . . . . .
H49 H -0.149060 -0.335266 -0.636160 0.050 Uiso 1 1 calc R U . . .
C50 C -0.1469(3) -0.6509(7) -0.63012(18) 0.0467(17) Uani 1 1 d . . . . .
H50 H -0.146463 -0.731063 -0.628399 0.056 Uiso 1 1 calc R U . . .
C53 C -0.3734(3) 0.0853(5) -0.55911(18) 0.0393(15) Uani 1 1 d . . . . .
H53 H -0.372041 0.160292 -0.550007 0.047 Uiso 1 1 calc R U . . .
C54 C -0.2234(4) -0.3470(7) -0.7290(2) 0.0481(17) Uani 1 1 d . . . . .
H54 H -0.194089 -0.308505 -0.711236 0.058 Uiso 1 1 calc R U . . .
P1 P -0.14978(8) -0.15743(15) -0.54828(5) 0.0365(4) Uani 1 1 d . . . . .
F7 F -0.21149(19) -0.2113(4) -0.57102(11) 0.0474(10) Uani 1 1 d . . . . .
F11 F -0.1792(3) -0.0368(4) -0.55145(18) 0.0786(18) Uani 1 1 d . . . . .
F26 F -0.0900(2) -0.1027(5) -0.52654(18) 0.0756(17) Uani 1 1 d . . . . .
F28 F -0.1207(3) -0.2778(5) -0.5465(2) 0.089(2) Uani 1 1 d . . . . .
F38 F -0.1663(3) -0.1791(6) -0.51228(14) 0.090(2) Uani 1 1 d . . . . .
F52 F -0.1355(3) -0.1356(6) -0.58581(16) 0.093(2) Uani 1 1 d . . . . .
Cl1 Cl -0.07770(19) -0.1927(4) -0.67920(12) 0.1038(12) Uani 0.8936 1 d . . P .
.
Cl3 Cl -0.0514(3) -0.3855(5) -0.71789(18) 0.148(2) Uani 0.8936 1 d . . P . .
C38 C -0.0559(6) -0.2418(13) -0.7172(3) 0.100(5) Uani 0.8936 1 d . . P . .
H38A H -0.084203 -0.215629 -0.739634 0.120 Uiso 0.8936 1 calc R U P . .
H38B H -0.017483 -0.209030 -0.716530 0.120 Uiso 0.8936 1 calc R U P . .
Cl2 Cl -0.486(3) -0.096(5) -0.523(2) 0.099(4) Uani 0.5 1 d . . P A -1
Cl4 Cl -0.507(3) 0.080(5) -0.476(2) 0.099(4) Uani 0.5 1 d . . P A -1
C51 C -0.4964(12) 0.050(2) -0.5187(8) 0.099(4) Uani 0.5 1 d . . P A -1
H51A H -0.530648 0.075129 -0.538065 0.119 Uiso 0.5 1 calc R U P A -1
H51B H -0.461830 0.091046 -0.521500 0.119 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu2 2.4080(9) . ?
Cu2 P4 2.2719(14) . ?
Cu2 P5 2.2638(16) . ?
Cu2 C9 2.311(5) . ?
P2 C5 1.809(5) . ?
P2 C6 1.816(6) . ?
P2 C9 1.753(5) . ?
P2 C23 1.812(6) . ?
P3 C7 1.805(5) . ?
P3 C8 1.812(6) . ?
P3 C9 1.754(5) . ?
P3 C21 1.803(5) . ?
P4 C7 1.852(5) . ?
P4 C15 1.827(6) . ?
P4 C16 1.841(6) . ?
P5 C6 1.855(6) . ?
P5 C11 1.839(5) . ?
P5 C33 1.824(6) . ?
C1 H1 0.9500 . ?
C1 C13 1.390(9) . ?
C1 C39 1.377(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.360(13) . ?
C2 C46 1.406(10) . ?
C3 H3 0.9500 . ?
C3 C12 1.360(14) . ?
C4 H4 0.9500 . ?
C4 C14 1.382(9) . ?
C4 C27 1.379(11) . ?
C5 C14 1.402(7) . ?
C5 C24 1.389(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C25 1.373(9) . ?
C8 C43 1.406(8) . ?
C9 H9 1.0000 . ?
C10 H10 0.9500 . ?
C10 C15 1.397(8) . ?
C10 C19 1.382(8) . ?
C11 C46 1.369(10) . ?
C11 C54 1.414(9) . ?
C12 H12 0.9500 . ?
C12 C54 1.401(10) . ?
C13 H13 0.9500 . ?
C13 C23 1.405(9) . ?
C14 H14 0.9500 . ?
C15 C18 1.396(9) . ?
C16 C36 1.377(8) . ?
C16 C47 1.399(8) . ?
C17 H17 0.9500 . ?
C17 C26 1.376(12) . ?
C17 C50 1.380(12) . ?
C18 H18 0.9500 . ?
C18 C31 1.388(9) . ?
C19 H19 0.9500 . ?
C19 C42 1.357(12) . ?
C20 H20 0.9500 . ?
C20 C34 1.402(10) . ?
C20 C47 1.376(10) . ?
C21 C30 1.401(8) . ?
C21 C44 1.381(9) . ?
C22 H22 0.9500 . ?
C22 C39 1.381(11) . ?
C22 C41 1.386(9) . ?
C23 C41 1.393(9) . ?
C24 H24 0.9500 . ?
C24 C37 1.405(8) . ?
C25 H25 0.9500 . ?
C25 C45 1.386(9) . ?
C26 H26 0.9500 . ?
C26 C49 1.398(10) . ?
C27 H27 0.9500 . ?
C27 C37 1.394(9) . ?
C28 H28 0.9500 . ?
C28 C34 1.382(9) . ?
C28 C36 1.388(9) . ?
C29 H29 0.9500 . ?
C29 C33 1.404(9) . ?
C29 C50 1.396(10) . ?
C30 H30 0.9500 . ?
C30 C32 1.380(8) . ?
C31 H31 0.9500 . ?
C31 C42 1.417(11) . ?
C32 H32 0.9500 . ?
C32 C53 1.402(11) . ?
C33 C49 1.388(10) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C40 1.375(12) . ?
C35 C43 1.379(10) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C40 C45 1.392(11) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C48 1.395(9) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C48 C53 1.378(10) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
P1 F7 1.625(4) . ?
P1 F11 1.579(5) . ?
P1 F26 1.583(5) . ?
P1 F28 1.577(6) . ?
P1 F38 1.560(5) . ?
P1 F52 1.591(5) . ?
Cl1 C38 1.776(15) . ?
Cl3 C38 1.702(17) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
Cl2 C51 1.75(6) . ?
Cl4 C51 1.77(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P4 Cu2 Br1 120.02(5) . . ?
P4 Cu2 C9 95.25(13) . . ?
P5 Cu2 Br1 118.36(5) . . ?
P5 Cu2 P4 113.61(6) . . ?
P5 Cu2 C9 94.83(14) . . ?
C9 Cu2 Br1 107.78(15) . . ?
C5 P2 C6 108.6(2) . . ?
C5 P2 C23 105.3(3) . . ?
C9 P2 C5 107.3(3) . . ?
C9 P2 C6 110.3(3) . . ?
C9 P2 C23 117.9(2) . . ?
C23 P2 C6 107.1(3) . . ?
C7 P3 C8 107.9(3) . . ?
C9 P3 C7 111.1(2) . . ?
C9 P3 C8 107.5(3) . . ?
C9 P3 C21 116.5(2) . . ?
C21 P3 C7 107.2(3) . . ?
C21 P3 C8 106.3(3) . . ?
C7 P4 Cu2 100.65(17) . . ?
C15 P4 Cu2 121.7(2) . . ?
C15 P4 C7 102.3(2) . . ?
C15 P4 C16 104.2(2) . . ?
C16 P4 Cu2 122.26(16) . . ?
C16 P4 C7 101.9(2) . . ?
C6 P5 Cu2 101.37(18) . . ?
C11 P5 Cu2 124.5(2) . . ?
C11 P5 C6 102.8(3) . . ?
C33 P5 Cu2 118.49(19) . . ?
C33 P5 C6 105.0(3) . . ?
C33 P5 C11 102.1(3) . . ?
C13 C1 H1 120.0 . . ?
C39 C1 H1 120.0 . . ?
C39 C1 C13 120.1(7) . . ?
C3 C2 H2 119.6 . . ?
C3 C2 C46 120.8(8) . . ?
C46 C2 H2 119.6 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C12 120.2(7) . . ?
C12 C3 H3 119.9 . . ?
C14 C4 H4 120.0 . . ?
C27 C4 H4 120.0 . . ?
C27 C4 C14 120.0(6) . . ?
C14 C5 P2 117.8(4) . . ?
C24 C5 P2 121.5(4) . . ?
C24 C5 C14 120.7(5) . . ?
P2 C6 P5 107.9(3) . . ?
P2 C6 H6A 110.1 . . ?
P2 C6 H6B 110.1 . . ?
P5 C6 H6A 110.1 . . ?
P5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
P3 C7 P4 109.8(3) . . ?
P3 C7 H7A 109.7 . . ?
P3 C7 H7B 109.7 . . ?
P4 C7 H7A 109.7 . . ?
P4 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C25 C8 P3 124.3(4) . . ?
C25 C8 C43 120.1(6) . . ?
C43 C8 P3 115.6(5) . . ?
Cu2 C9 H9 108.0 . . ?
P2 C9 Cu2 103.0(2) . . ?
P2 C9 P3 125.0(3) . . ?
P2 C9 H9 108.0 . . ?
P3 C9 Cu2 103.6(2) . . ?
P3 C9 H9 108.0 . . ?
C15 C10 H10 120.0 . . ?
C19 C10 H10 120.0 . . ?
C19 C10 C15 120.0(6) . . ?
C46 C11 P5 119.3(5) . . ?
C46 C11 C54 119.9(6) . . ?
C54 C11 P5 120.8(5) . . ?
C3 C12 H12 119.5 . . ?
C3 C12 C54 121.0(8) . . ?
C54 C12 H12 119.5 . . ?
C1 C13 H13 120.1 . . ?
C1 C13 C23 119.8(7) . . ?
C23 C13 H13 120.1 . . ?
C4 C14 C5 119.9(6) . . ?
C4 C14 H14 120.0 . . ?
C5 C14 H14 120.0 . . ?
C10 C15 P4 120.4(5) . . ?
C18 C15 P4 119.9(4) . . ?
C18 C15 C10 119.7(5) . . ?
C36 C16 P4 121.2(4) . . ?
C36 C16 C47 119.2(6) . . ?
C47 C16 P4 119.2(5) . . ?
C26 C17 H17 120.2 . . ?
C26 C17 C50 119.6(7) . . ?
C50 C17 H17 120.2 . . ?
C15 C18 H18 120.0 . . ?
C31 C18 C15 120.1(6) . . ?
C31 C18 H18 120.0 . . ?
C10 C19 H19 119.7 . . ?
C42 C19 C10 120.7(6) . . ?
C42 C19 H19 119.7 . . ?
C34 C20 H20 120.3 . . ?
C47 C20 H20 120.3 . . ?
C47 C20 C34 119.4(6) . . ?
C30 C21 P3 116.6(5) . . ?
C44 C21 P3 123.8(5) . . ?
C44 C21 C30 119.6(5) . . ?
C39 C22 H22 119.6 . . ?
C39 C22 C41 120.9(7) . . ?
C41 C22 H22 119.6 . . ?
C13 C23 P2 118.7(5) . . ?
C41 C23 P2 121.6(5) . . ?
C41 C23 C13 119.6(6) . . ?
C5 C24 H24 120.7 . . ?
C5 C24 C37 118.6(5) . . ?
C37 C24 H24 120.7 . . ?
C8 C25 H25 120.1 . . ?
C8 C25 C45 119.8(6) . . ?
C45 C25 H25 120.1 . . ?
C17 C26 H26 119.3 . . ?
C17 C26 C49 121.5(8) . . ?
C49 C26 H26 119.3 . . ?
C4 C27 H27 119.8 . . ?
C4 C27 C37 120.5(6) . . ?
C37 C27 H27 119.8 . . ?
C34 C28 H28 119.9 . . ?
C34 C28 C36 120.1(6) . . ?
C36 C28 H28 119.9 . . ?
C33 C29 H29 119.7 . . ?
C50 C29 H29 119.7 . . ?
C50 C29 C33 120.5(7) . . ?
C21 C30 H30 119.8 . . ?
C32 C30 C21 120.5(6) . . ?
C32 C30 H30 119.8 . . ?
C18 C31 H31 120.5 . . ?
C18 C31 C42 118.9(7) . . ?
C42 C31 H31 120.5 . . ?
C30 C32 H32 120.1 . . ?
C30 C32 C53 119.8(6) . . ?
C53 C32 H32 120.1 . . ?
C29 C33 P5 115.5(5) . . ?
C49 C33 P5 125.3(5) . . ?
C49 C33 C29 119.1(6) . . ?
C20 C34 H34 120.1 . . ?
C28 C34 C20 119.9(6) . . ?
C28 C34 H34 120.1 . . ?
C40 C35 H35 119.7 . . ?
C40 C35 C43 120.5(7) . . ?
C43 C35 H35 119.7 . . ?
C16 C36 C28 120.5(5) . . ?
C16 C36 H36 119.8 . . ?
C28 C36 H36 119.8 . . ?
C24 C37 H37 119.9 . . ?
C27 C37 C24 120.2(6) . . ?
C27 C37 H37 119.9 . . ?
C1 C39 C22 120.2(6) . . ?
C1 C39 H39 119.9 . . ?
C22 C39 H39 119.9 . . ?
C35 C40 H40 120.1 . . ?
C35 C40 C45 119.8(6) . . ?
C45 C40 H40 120.1 . . ?
C22 C41 C23 119.4(7) . . ?
C22 C41 H41 120.3 . . ?
C23 C41 H41 120.3 . . ?
C19 C42 C31 120.6(6) . . ?
C19 C42 H42 119.7 . . ?
C31 C42 H42 119.7 . . ?
C8 C43 H43 120.3 . . ?
C35 C43 C8 119.5(7) . . ?
C35 C43 H43 120.3 . . ?
C21 C44 H44 120.1 . . ?
C21 C44 C48 119.7(6) . . ?
C48 C44 H44 120.1 . . ?
C25 C45 C40 120.2(7) . . ?
C25 C45 H45 119.9 . . ?
C40 C45 H45 119.9 . . ?
C2 C46 H46 120.2 . . ?
C11 C46 C2 119.6(8) . . ?
C11 C46 H46 120.2 . . ?
C16 C47 H47 119.6 . . ?
C20 C47 C16 120.9(6) . . ?
C20 C47 H47 119.6 . . ?
C44 C48 H48 119.5 . . ?
C53 C48 C44 120.9(7) . . ?
C53 C48 H48 119.5 . . ?
C26 C49 H49 120.3 . . ?
C33 C49 C26 119.4(7) . . ?
C33 C49 H49 120.3 . . ?
C17 C50 C29 119.9(7) . . ?
C17 C50 H50 120.0 . . ?
C29 C50 H50 120.0 . . ?
C32 C53 H53 120.3 . . ?
C48 C53 C32 119.4(6) . . ?
C48 C53 H53 120.3 . . ?
C11 C54 H54 120.8 . . ?
C12 C54 C11 118.5(8) . . ?
C12 C54 H54 120.8 . . ?
F11 P1 F7 89.6(3) . . ?
F11 P1 F26 89.4(3) . . ?
F11 P1 F52 89.1(4) . . ?
F26 P1 F7 178.9(3) . . ?
F26 P1 F52 91.5(3) . . ?
F28 P1 F7 89.7(3) . . ?
F28 P1 F11 178.2(4) . . ?
F28 P1 F26 91.2(3) . . ?
F28 P1 F52 89.1(4) . . ?
F38 P1 F7 90.0(3) . . ?
F38 P1 F11 90.1(4) . . ?
F38 P1 F26 90.6(4) . . ?
F38 P1 F28 91.6(4) . . ?
F38 P1 F52 177.8(4) . . ?
F52 P1 F7 87.9(3) . . ?
Cl1 C38 H38A 109.2 . . ?
Cl1 C38 H38B 109.2 . . ?
Cl3 C38 Cl1 111.9(7) . . ?
Cl3 C38 H38A 109.2 . . ?
Cl3 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
Cl2 C51 Cl4 110(5) . . ?
Cl2 C51 H51A 109.8 . . ?
Cl2 C51 H51B 109.8 . . ?
Cl4 C51 H51A 109.8 . . ?
Cl4 C51 H51B 109.8 . . ?
H51A C51 H51B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 P4 C7 P3 39.3(3) . . . . ?
Cu2 P4 C15 C10 -163.7(4) . . . . ?
Cu2 P4 C15 C18 12.9(5) . . . . ?
Cu2 P4 C16 C36 67.0(5) . . . . ?
Cu2 P4 C16 C47 -106.8(4) . . . . ?
Cu2 P5 C6 P2 -40.3(3) . . . . ?
Cu2 P5 C11 C46 -17.2(6) . . . . ?
Cu2 P5 C11 C54 161.8(5) . . . . ?
Cu2 P5 C33 C29 50.5(5) . . . . ?
Cu2 P5 C33 C49 -131.2(5) . . . . ?
P2 C5 C14 C4 -179.8(5) . . . . ?
P2 C5 C24 C37 -179.9(5) . . . . ?
P2 C23 C41 C22 -176.9(5) . . . . ?
P3 C8 C25 C45 179.7(5) . . . . ?
P3 C8 C43 C35 -178.7(6) . . . . ?
P3 C21 C30 C32 179.2(5) . . . . ?
P3 C21 C44 C48 -179.1(5) . . . . ?
P4 C15 C18 C31 -174.8(5) . . . . ?
P4 C16 C36 C28 -174.0(5) . . . . ?
P4 C16 C47 C20 174.1(5) . . . . ?
P5 C11 C46 C2 178.7(6) . . . . ?
P5 C11 C54 C12 -177.1(6) . . . . ?
P5 C33 C49 C26 -177.1(5) . . . . ?
C1 C13 C23 P2 177.4(5) . . . . ?
C1 C13 C23 C41 1.2(9) . . . . ?
C2 C3 C12 C54 0.4(13) . . . . ?
C3 C2 C46 C11 -1.2(13) . . . . ?
C3 C12 C54 C11 -2.0(12) . . . . ?
C4 C27 C37 C24 0.8(12) . . . . ?
C5 P2 C6 P5 -63.5(3) . . . . ?
C5 P2 C9 Cu2 81.6(3) . . . . ?
C5 P2 C9 P3 -161.3(4) . . . . ?
C5 P2 C23 C13 38.3(5) . . . . ?
C5 P2 C23 C41 -145.5(4) . . . . ?
C5 C24 C37 C27 0.8(10) . . . . ?
C6 P2 C5 C14 -68.8(5) . . . . ?
C6 P2 C5 C24 108.6(5) . . . . ?
C6 P2 C9 Cu2 -36.4(3) . . . . ?
C6 P2 C9 P3 80.7(4) . . . . ?
C6 P2 C23 C13 153.7(4) . . . . ?
C6 P2 C23 C41 -30.1(5) . . . . ?
C6 P5 C11 C46 -130.9(6) . . . . ?
C6 P5 C11 C54 48.2(6) . . . . ?
C6 P5 C33 C29 162.7(4) . . . . ?
C6 P5 C33 C49 -19.0(6) . . . . ?
C7 P3 C8 C25 -115.9(5) . . . . ?
C7 P3 C8 C43 61.5(5) . . . . ?
C7 P3 C9 Cu2 31.9(3) . . . . ?
C7 P3 C9 P2 -84.9(4) . . . . ?
C7 P3 C21 C30 -176.7(4) . . . . ?
C7 P3 C21 C44 3.5(6) . . . . ?
C7 P4 C15 C10 -52.9(5) . . . . ?
C7 P4 C15 C18 123.8(5) . . . . ?
C7 P4 C16 C36 -43.9(5) . . . . ?
C7 P4 C16 C47 142.3(4) . . . . ?
C8 P3 C7 P4 67.4(3) . . . . ?
C8 P3 C9 Cu2 -86.0(3) . . . . ?
C8 P3 C9 P2 157.2(4) . . . . ?
C8 P3 C21 C30 -61.5(5) . . . . ?
C8 P3 C21 C44 118.7(5) . . . . ?
C8 C25 C45 C40 -1.0(10) . . . . ?
C9 P2 C5 C14 172.0(5) . . . . ?
C9 P2 C5 C24 -10.6(6) . . . . ?
C9 P2 C6 P5 53.8(3) . . . . ?
C9 P2 C23 C13 -81.3(5) . . . . ?
C9 P2 C23 C41 94.9(5) . . . . ?
C9 P3 C7 P4 -50.2(3) . . . . ?
C9 P3 C8 C25 4.0(6) . . . . ?
C9 P3 C8 C43 -178.5(5) . . . . ?
C9 P3 C21 C30 58.2(5) . . . . ?
C9 P3 C21 C44 -121.7(5) . . . . ?
C10 C15 C18 C31 1.8(8) . . . . ?
C10 C19 C42 C31 -0.5(10) . . . . ?
C11 P5 C6 P2 89.3(3) . . . . ?
C11 P5 C33 C29 -90.4(5) . . . . ?
C11 P5 C33 C49 88.0(6) . . . . ?
C13 C1 C39 C22 -1.9(10) . . . . ?
C13 C23 C41 C22 -0.8(8) . . . . ?
C14 C4 C27 C37 -0.7(12) . . . . ?
C14 C5 C24 C37 -2.6(9) . . . . ?
C15 P4 C7 P3 -86.6(3) . . . . ?
C15 P4 C16 C36 -149.9(4) . . . . ?
C15 P4 C16 C47 36.2(5) . . . . ?
C15 C10 C19 C42 0.9(10) . . . . ?
C15 C18 C31 C42 -1.5(9) . . . . ?
C16 P4 C7 P3 165.8(3) . . . . ?
C16 P4 C15 C10 52.9(5) . . . . ?
C16 P4 C15 C18 -130.5(5) . . . . ?
C17 C26 C49 C33 -0.6(11) . . . . ?
C18 C31 C42 C19 0.9(10) . . . . ?
C19 C10 C15 P4 175.1(5) . . . . ?
C19 C10 C15 C18 -1.5(9) . . . . ?
C21 P3 C7 P4 -178.5(3) . . . . ?
C21 P3 C8 C25 129.4(5) . . . . ?
C21 P3 C8 C43 -53.2(5) . . . . ?
C21 P3 C9 Cu2 155.0(3) . . . . ?
C21 P3 C9 P2 38.2(5) . . . . ?
C21 C30 C32 C53 0.7(9) . . . . ?
C21 C44 C48 C53 -0.8(9) . . . . ?
C23 P2 C5 C14 45.5(5) . . . . ?
C23 P2 C5 C24 -137.0(5) . . . . ?
C23 P2 C6 P5 -176.7(2) . . . . ?
C23 P2 C9 Cu2 -159.8(3) . . . . ?
C23 P2 C9 P3 -42.7(5) . . . . ?
C24 C5 C14 C4 2.7(10) . . . . ?
C25 C8 C43 C35 -1.2(10) . . . . ?
C26 C17 C50 C29 0.5(10) . . . . ?
C27 C4 C14 C5 -1.1(11) . . . . ?
C29 C33 C49 C26 1.2(10) . . . . ?
C30 C21 C44 C48 1.1(9) . . . . ?
C30 C32 C53 C48 -0.4(10) . . . . ?
C33 P5 C6 P2 -164.2(3) . . . . ?
C33 P5 C11 C46 120.5(6) . . . . ?
C33 P5 C11 C54 -60.5(6) . . . . ?
C33 C29 C50 C17 0.1(10) . . . . ?
C34 C20 C47 C16 -0.9(10) . . . . ?
C34 C28 C36 C16 1.1(9) . . . . ?
C35 C40 C45 C25 -1.7(11) . . . . ?
C36 C16 C47 C20 0.2(9) . . . . ?
C36 C28 C34 C20 -1.8(10) . . . . ?
C39 C1 C13 C23 0.1(9) . . . . ?
C39 C22 C41 C23 -1.0(9) . . . . ?
C40 C35 C43 C8 -1.5(11) . . . . ?
C41 C22 C39 C1 2.3(10) . . . . ?
C43 C8 C25 C45 2.4(9) . . . . ?
C43 C35 C40 C45 2.9(12) . . . . ?
C44 C21 C30 C32 -1.0(9) . . . . ?
C44 C48 C53 C32 0.5(10) . . . . ?
C46 C2 C3 C12 1.2(13) . . . . ?
C46 C11 C54 C12 1.9(11) . . . . ?
C47 C16 C36 C28 -0.2(8) . . . . ?
C47 C20 C34 C28 1.7(10) . . . . ?
C50 C17 C26 C49 -0.2(11) . . . . ?
C50 C29 C33 P5 177.5(5) . . . . ?
C50 C29 C33 C49 -1.0(9) . . . . ?
C54 C11 C46 C2 -0.4(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_i2t2128_xshape
_database_code_depnum_ccdc_archive 'CCDC 2172294'
loop_
_audit_author_name
_audit_author_address
'Matthias Vogt'
;MLU Halle Wittenberg
Germany
;
_audit_update_record             
;
2022-10-14 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_audit_creation_date             2022-10-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H48 Cu N P4, 2(F6 P)'
_chemical_formula_sum            'C53 H48 Cu F12 N P6'
_chemical_formula_weight         1176.28
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.7493(4)
_cell_length_b                   18.1851(4)
_cell_length_c                   13.2796(4)
_cell_angle_alpha                90
_cell_angle_beta                 115.779(2)
_cell_angle_gamma                90
_cell_volume                     2554.97(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    43743
_cell_measurement_temperature    170
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      2.81
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.8281
_exptl_absorpt_correction_T_min  0.5964
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22119
_diffrn_reflns_point_group_measured_fraction_full 0.904
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.814
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.747
_reflns_Friedel_fraction_full    0.804
_reflns_Friedel_fraction_max     0.797
_reflns_number_gt                8471
_reflns_number_total             9055
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE & Cie, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE & Cie, 2016)'
_computing_data_reduction        'X-Area 1.90 (STOE & Cie, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.082
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details 
;
 Flack x determined using 3343 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(7)
_refine_ls_extinction_coef       0.026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         9055
_refine_ls_number_restraints     159
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0667
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1231P)²+2.1389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1803
_refine_ls_wR_factor_ref         0.1864
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1A-F6A = P1A-F4A = P1A-F3A = P1A-F5A = P1A-F2A = P1A-F1A
 1.65 with sigma of 0.02
 F6A-F3A \\sim F4A-F5A \\sim F1A-F2A
 with sigma of 0.05
 P1A-F6A \\sim P1A-F4A \\sim P1A-F3A \\sim P1A-F5A \\sim P1A-F2A \\sim P1A-F1A
 with sigma of 0.02
 F6A-F4A \\sim F6A-F5A \\sim F6A-F2A \\sim F6A-F1A \\sim F3A-F4A \\sim F3A-F5A
\\sim F3A-F2A \\sim F3A-F1A
 with sigma of 0.04
 F6B-F5B \\sim F6B-F1B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
P1A \\sim F6A \\sim F4A \\sim F3A \\sim F5A \\sim F2A \\sim F1A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
F6B \\sim F5B \\sim F1B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(F6A) = Uanis(F3A)
Uanis(F1A) = Uanis(F2A)
Uanis(F5A) = Uanis(F4A)
Uanis(F6B) = Uanis(F1A)
Uanis(F5A) = Uanis(F1B)
Uanis(F6A) = Uanis(F5B)
4. Rigid body (RIGU) restrains
 P1A, F6A, F4A, F3A, F5A, F2A, F1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F6B, F5B, F1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: F6A(0.5) F5A(0.5) F1A(0.5) F6B(0.5) F5B(0.5) F1B(0.5)
6.a Ternary CH refined with riding coordinates:
 C00N(H00N)
6.b Secondary CH2 refined with riding coordinates:
 C00H(H00A,H00B), C00T(H00C,H00D)
6.c Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C01A(H01A), C01B(H01B),
 C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01H(H01H), C01I(H01I),
 C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O),
 C01P(H01P), C01Q(H01Q), C01R(H01R), C011(H011), C012(H012), C013(H013),
 C015(H015), C016(H016), C018(H018), C019(H019)
6.d Idealised Me refined as rotating group:
 C01U(H01G,H01S,H01T)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.24511(8) 0.51535(6) 0.50255(7) 0.0512(3) Uani 1 1 d . . . . .
P002 P 0.47325(16) 0.54354(11) 0.44021(14) 0.0430(4) Uani 1 1 d . . . . .
P003 P 0.51759(15) 0.45148(10) 0.65254(13) 0.0415(4) Uani 1 1 d . . . . .
P004 P 0.30524(15) 0.51537(12) 0.69186(13) 0.0454(4) Uani 1 1 d . . . . .
P005 P 0.25669(17) 0.62999(11) 0.43871(15) 0.0479(4) Uani 1 1 d . . . . .
N00C N 0.1241(6) 0.4445(5) 0.3943(6) 0.0603(16) Uani 1 1 d . . . . .
C00A C 0.6870(6) 0.4501(4) 0.7088(5) 0.0450(14) Uani 1 1 d . . . . .
C00D C 0.2747(7) 0.4379(5) 0.7638(6) 0.0505(17) Uani 1 1 d . . . . .
C00E C 0.4694(7) 0.3600(4) 0.6698(6) 0.0456(14) Uani 1 1 d . . . . .
C00F C 0.3823(7) 0.3189(5) 0.5828(7) 0.0540(17) Uani 1 1 d . . . . .
H00F H 0.349696 0.337026 0.508418 0.065 Uiso 1 1 calc R U . . .
C00G C 0.3851(6) 0.5276(4) 0.2931(6) 0.0454(15) Uani 1 1 d . . . . .
C00H C 0.4777(6) 0.5114(5) 0.7395(5) 0.0436(13) Uani 1 1 d . . . . .
H00A H 0.510163 0.561389 0.737830 0.052 Uiso 1 1 calc R U . . .
H00B H 0.518618 0.493507 0.817695 0.052 Uiso 1 1 calc R U . . .
C00I C 0.7393(7) 0.4122(4) 0.6484(6) 0.0486(16) Uani 1 1 d . . . . .
H00I H 0.686309 0.389984 0.578965 0.058 Uiso 1 1 calc R U . . .
C00J C 0.1737(7) 0.5977(5) 0.7808(7) 0.0537(17) Uani 1 1 d . . . . .
H00J H 0.113547 0.559025 0.752876 0.064 Uiso 1 1 calc R U . . .
C00K C 0.4767(9) 0.2650(5) 0.7992(8) 0.0596(19) Uani 1 1 d . . . . .
H00K H 0.508352 0.246870 0.873506 0.072 Uiso 1 1 calc R U . . .
C00L C 0.2358(10) 0.7140(6) 0.8742(7) 0.065(2) Uani 1 1 d . . . . .
H00L H 0.219648 0.754649 0.910991 0.078 Uiso 1 1 calc R U . . .
C00M C 0.3365(8) 0.4313(5) 0.8788(7) 0.0593(19) Uani 1 1 d . . . . .
H00M H 0.393558 0.468461 0.922373 0.071 Uiso 1 1 calc R U . . .
C00N C 0.4344(6) 0.4754(4) 0.5121(6) 0.0445(14) Uani 1 1 d . . . . .
H00N H 0.417866 0.429159 0.467157 0.053 Uiso 1 1 calc R U . . .
C00O C 0.5188(7) 0.3322(5) 0.7786(6) 0.0523(17) Uani 1 1 d . . . . .
H00O H 0.581161 0.359178 0.838408 0.063 Uiso 1 1 calc R U . . .
C00P C 0.2856(7) 0.5944(4) 0.7668(6) 0.0464(15) Uani 1 1 d . . . . .
C00Q C 0.1797(13) 0.8308(7) 0.6107(10) 0.082(3) Uani 1 1 d . . . . .
H00Q H 0.160331 0.871737 0.644947 0.098 Uiso 1 1 calc R U . . .
C00R C 0.7664(7) 0.4857(5) 0.8107(7) 0.059(2) Uani 1 1 d . . . . .
H00R H 0.731111 0.513677 0.850651 0.071 Uiso 1 1 calc R U . . .
C00S C 0.3150(9) 0.4646(5) 0.2482(6) 0.0588(19) Uani 1 1 d . . . . .
H00S H 0.314177 0.425477 0.295260 0.071 Uiso 1 1 calc R U . . .
C00T C 0.4264(6) 0.6318(4) 0.4704(6) 0.0485(15) Uani 1 1 d . . . . .
H00C H 0.441702 0.670175 0.424804 0.058 Uiso 1 1 calc R U . . .
H00D H 0.477382 0.644005 0.550320 0.058 Uiso 1 1 calc R U . . .
C00U C 0.3854(8) 0.5848(5) 0.2232(6) 0.0580(19) Uani 1 1 d . . . . .
H00U H 0.432755 0.628204 0.254200 0.070 Uiso 1 1 calc R U . . .
C00V C 0.3012(11) 0.8212(6) 0.6204(8) 0.072(2) Uani 1 1 d . . . . .
H00V H 0.365267 0.855881 0.661197 0.086 Uiso 1 1 calc R U . . .
C00W C 0.3889(9) 0.2244(5) 0.7120(9) 0.066(2) Uani 1 1 d . . . . .
H00W H 0.360750 0.178365 0.726436 0.080 Uiso 1 1 calc R U . . .
C00X C 0.3420(9) 0.2509(5) 0.6037(9) 0.066(2) Uani 1 1 d . . . . .
H00X H 0.282328 0.222765 0.543650 0.079 Uiso 1 1 calc R U . . .
C00Y C 0.1874(7) 0.3842(5) 0.7019(8) 0.0571(19) Uani 1 1 d . . . . .
H00Y H 0.141884 0.388593 0.623029 0.068 Uiso 1 1 calc R U . . .
C00Z C 0.0728(8) 0.6203(6) 0.2192(8) 0.068(2) Uani 1 1 d . . . . .
H00Z H 0.050581 0.575456 0.242866 0.082 Uiso 1 1 calc R U . . .
C01A C 0.2113(9) 0.7238(5) 0.2567(7) 0.064(2) Uani 1 1 d . . . . .
H01A H 0.282223 0.750764 0.307799 0.076 Uiso 1 1 calc R U . . .
C01B C 0.1675(9) 0.3230(6) 0.7586(9) 0.070(2) Uani 1 1 d . . . . .
H01B H 0.108934 0.285918 0.716946 0.083 Uiso 1 1 calc R U . . .
C01C C 0.1150(9) 0.7210(6) 0.5013(8) 0.066(2) Uani 1 1 d . . . . .
H01C H 0.049584 0.686948 0.461190 0.080 Uiso 1 1 calc R U . . .
C01D C 0.2457(8) 0.5165(7) 0.0638(6) 0.0628(19) Uani 1 1 d . . . . .
H01D H 0.196605 0.512692 -0.014801 0.075 Uiso 1 1 calc R U . . .
C01E C 0.3165(9) 0.5780(6) 0.1086(7) 0.063(2) Uani 1 1 d . . . . .
H01E H 0.318412 0.616355 0.060816 0.076 Uiso 1 1 calc R U . . .
C01F C 0.7199(7) 0.5900(5) 0.5650(7) 0.0561(18) Uani 1 1 d . . . . .
H01F H 0.688940 0.611051 0.613733 0.067 Uiso 1 1 calc R U . . .
C01G C 0.2345(8) 0.7106(5) 0.5092(6) 0.0534(18) Uani 1 1 d . . . . .
C01H C 0.8907(8) 0.5678(6) 0.5176(9) 0.073(3) Uani 1 1 d . . . . .
H01H H 0.977549 0.572932 0.534253 0.087 Uiso 1 1 calc R U . . .
C01I C 0.2459(9) 0.4599(6) 0.1331(7) 0.068(2) Uani 1 1 d . . . . .
H01I H 0.197813 0.416863 0.101412 0.082 Uiso 1 1 calc R U . . .
C01J C 0.3691(9) 0.6521(5) 0.8060(8) 0.063(2) Uani 1 1 d . . . . .
H01J H 0.444405 0.651178 0.796061 0.076 Uiso 1 1 calc R U . . .
C01K C 0.8470(8) 0.5954(6) 0.5900(8) 0.065(2) Uani 1 1 d . . . . .
H01K H 0.903816 0.618251 0.657535 0.078 Uiso 1 1 calc R U . . .
C01L C 0.0902(13) 0.7821(7) 0.5527(10) 0.086(3) Uani 1 1 d . . . . .
H01L H 0.007144 0.789078 0.546136 0.103 Uiso 1 1 calc R U . . .
C01M C 0.0022(11) 0.6444(9) 0.1113(9) 0.096(4) Uani 1 1 d . . . . .
H01M H -0.071495 0.618532 0.062780 0.115 Uiso 1 1 calc R U . . .
C01N C 0.8100(9) 0.5324(6) 0.4206(9) 0.069(3) Uani 1 1 d . . . . .
H01N H 0.841427 0.513234 0.371047 0.083 Uiso 1 1 calc R U . . .
C01O C 0.3141(10) 0.3686(6) 0.9315(8) 0.072(3) Uani 1 1 d . . . . .
H01O H 0.358106 0.363054 1.010275 0.086 Uiso 1 1 calc R U . . .
C01P C 0.1479(12) 0.7489(7) 0.1495(8) 0.079(3) Uani 1 1 d . . . . .
H01P H 0.174739 0.792400 0.126429 0.095 Uiso 1 1 calc R U . . .
C01Q C 0.2298(11) 0.3167(6) 0.8693(10) 0.075(3) Uani 1 1 d . . . . .
H01Q H 0.215079 0.275136 0.905365 0.089 Uiso 1 1 calc R U . . .
C01R C 0.0414(12) 0.7092(8) 0.0732(8) 0.091(4) Uani 1 1 d . . . . .
H01R H -0.003311 0.725228 -0.002013 0.109 Uiso 1 1 calc R U . . .
C01U C 0.0138(13) 0.3524(9) 0.2298(11) 0.098(4) Uani 1 1 d . . . . .
H01G H 0.010006 0.374744 0.161227 0.147 Uiso 1 1 calc R U . . .
H01S H -0.072066 0.341749 0.220232 0.147 Uiso 1 1 calc R U . . .
H01T H 0.062419 0.306564 0.245127 0.147 Uiso 1 1 calc R U . . .
C010 C 0.6375(6) 0.5536(5) 0.4684(7) 0.0503(16) Uani 1 1 d . . . . .
C011 C 0.6830(8) 0.5251(5) 0.3958(7) 0.0576(18) Uani 1 1 d . . . . .
H011 H 0.627210 0.500628 0.329318 0.069 Uiso 1 1 calc R U . . .
C012 C 0.9473(7) 0.4402(5) 0.7908(7) 0.0582(19) Uani 1 1 d . . . . .
H012 H 1.036565 0.436593 0.819301 0.070 Uiso 1 1 calc R U . . .
C013 C 0.8718(7) 0.4069(5) 0.6911(7) 0.0548(18) Uani 1 1 d . . . . .
H013 H 0.908688 0.380378 0.651040 0.066 Uiso 1 1 calc R U . . .
C014 C 0.1754(7) 0.6599(5) 0.2936(6) 0.0546(18) Uani 1 1 d . . . . .
C015 C 0.1503(8) 0.6576(6) 0.8356(7) 0.062(2) Uani 1 1 d . . . . .
H015 H 0.075279 0.659079 0.845890 0.074 Uiso 1 1 calc R U . . .
C016 C 0.8953(8) 0.4788(6) 0.8502(7) 0.064(2) Uani 1 1 d . . . . .
H016 H 0.949360 0.500982 0.919386 0.076 Uiso 1 1 calc R U . . .
C017 C 0.0762(8) 0.4041(6) 0.3250(8) 0.062(2) Uani 1 1 d . . . . .
C018 C 0.3459(10) 0.7121(6) 0.8598(8) 0.068(2) Uani 1 1 d . . . . .
H018 H 0.404938 0.751363 0.886423 0.081 Uiso 1 1 calc R U . . .
C019 C 0.3300(9) 0.7603(5) 0.5702(7) 0.061(2) Uani 1 1 d . . . . .
H019 H 0.413453 0.753136 0.577780 0.074 Uiso 1 1 calc R U . . .
P006 P 0.7084(3) 0.7360(2) 0.7921(4) 0.1000(10) Uani 1 1 d . . . . .
F00B F 0.8199(6) 0.6971(5) 0.7925(7) 0.114(3) Uani 1 1 d . . . . .
F01S F 0.620(2) 0.7781(8) 0.8173(15) 0.227(9) Uani 1 1 d . . . . .
F01T F 0.8008(15) 0.7917(7) 0.8696(9) 0.165(5) Uani 1 1 d . . . . .
F01Z F 0.7258(18) 0.6947(12) 0.9017(10) 0.226(8) Uani 1 1 d . . . . .
F007 F 0.6140(5) 0.6738(3) 0.7299(5) 0.0742(15) Uani 1 1 d . . . . .
F008 F 0.6786(8) 0.7781(5) 0.6813(6) 0.106(2) Uani 1 1 d . . . . .
P1A P 0.7097(4) 0.4961(5) 0.0994(4) 0.159(3) Uani 1 1 d D U . . .
F6A F 0.5904(17) 0.4904(16) 0.1226(19) 0.185(5) Uani 0.5 1 d D U P A 1
F4A F 0.6441(10) 0.5378(9) -0.0032(6) 0.178(4) Uani 1 1 d D U . B 1
F3A F 0.8371(10) 0.5012(10) 0.0878(10) 0.185(5) Uani 1 1 d D U . C 1
F5A F 0.784(2) 0.4499(16) 0.2079(13) 0.178(4) Uani 0.5 1 d D U P A 1
F2A F 0.7452(12) 0.5684(8) 0.1779(8) 0.184(4) Uani 1 1 d D U . D 1
F1A F 0.666(2) 0.4317(14) 0.0165(18) 0.184(4) Uani 0.5 1 d D U P A 1
F6B F 0.722(2) 0.394(2) 0.0360(18) 0.184(4) Uani 0.5 1 d D . P A 2
F5B F 0.634(3) 0.445(2) 0.147(2) 0.185(5) Uani 0.5 1 d D . P A 2
F1B F 0.825(2) 0.475(2) 0.1741(16) 0.178(4) Uani 0.5 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 P004 2.2966(18) . ?
Cu01 P005 2.277(2) . ?
Cu01 N00C 1.992(8) . ?
Cu01 C00N 2.291(6) . ?
P002 C00G 1.793(7) . ?
P002 C00N 1.741(7) . ?
P002 C00T 1.798(8) . ?
P002 C010 1.809(7) . ?
P003 C00A 1.797(7) . ?
P003 C00E 1.804(8) . ?
P003 C00H 1.792(7) . ?
P003 C00N 1.743(7) . ?
P004 C00D 1.823(8) . ?
P004 C00H 1.843(6) . ?
P004 C00P 1.819(8) . ?
P005 C00T 1.851(7) . ?
P005 C01G 1.819(9) . ?
P005 C014 1.822(8) . ?
N00C C017 1.119(11) . ?
C00A C00I 1.387(10) . ?
C00A C00R 1.422(11) . ?
C00D C00M 1.382(12) . ?
C00D C00Y 1.396(12) . ?
C00E C00F 1.383(11) . ?
C00E C00O 1.397(10) . ?
C00F H00F 0.9500 . ?
C00F C00X 1.394(13) . ?
C00G C00S 1.385(11) . ?
C00G C00U 1.395(11) . ?
C00H H00A 0.9900 . ?
C00H H00B 0.9900 . ?
C00I H00I 0.9500 . ?
C00I C013 1.409(10) . ?
C00J H00J 0.9500 . ?
C00J C00P 1.407(10) . ?
C00J C015 1.402(12) . ?
C00K H00K 0.9500 . ?
C00K C00O 1.390(12) . ?
C00K C00W 1.382(14) . ?
C00L H00L 0.9500 . ?
C00L C015 1.370(15) . ?
C00L C018 1.387(14) . ?
C00M H00M 0.9500 . ?
C00M C01O 1.421(14) . ?
C00N H00N 1.0000 . ?
C00O H00O 0.9500 . ?
C00P C01J 1.376(12) . ?
C00Q H00Q 0.9500 . ?
C00Q C00V 1.388(16) . ?
C00Q C01L 1.333(19) . ?
C00R H00R 0.9500 . ?
C00R C016 1.376(11) . ?
C00S H00S 0.9500 . ?
C00S C01I 1.386(11) . ?
C00T H00C 0.9900 . ?
C00T H00D 0.9900 . ?
C00U H00U 0.9500 . ?
C00U C01E 1.384(11) . ?
C00V H00V 0.9500 . ?
C00V C019 1.409(13) . ?
C00W H00W 0.9500 . ?
C00W C00X 1.383(15) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Y C01B 1.419(14) . ?
C00Z H00Z 0.9500 . ?
C00Z C01M 1.378(15) . ?
C00Z C014 1.384(12) . ?
C01A H01A 0.9500 . ?
C01A C01P 1.366(13) . ?
C01A C014 1.396(14) . ?
C01B H01B 0.9500 . ?
C01B C01Q 1.332(16) . ?
C01C H01C 0.9500 . ?
C01C C01G 1.375(12) . ?
C01C C01L 1.399(15) . ?
C01D H01D 0.9500 . ?
C01D C01E 1.366(14) . ?
C01D C01I 1.381(14) . ?
C01E H01E 0.9500 . ?
C01F H01F 0.9500 . ?
C01F C01K 1.385(11) . ?
C01F C010 1.393(12) . ?
C01G C019 1.393(13) . ?
C01H H01H 0.9500 . ?
C01H C01K 1.367(15) . ?
C01H C01N 1.382(16) . ?
C01I H01I 0.9500 . ?
C01J H01J 0.9500 . ?
C01J C018 1.394(13) . ?
C01K H01K 0.9500 . ?
C01L H01L 0.9500 . ?
C01M H01M 0.9500 . ?
C01M C01R 1.43(2) . ?
C01N H01N 0.9500 . ?
C01N C011 1.388(12) . ?
C01O H01O 0.9500 . ?
C01O C01Q 1.358(16) . ?
C01P H01P 0.9500 . ?
C01P C01R 1.418(18) . ?
C01Q H01Q 0.9500 . ?
C01R H01R 0.9500 . ?
C01U H01G 0.9800 . ?
C01U H01S 0.9800 . ?
C01U H01T 0.9800 . ?
C01U C017 1.489(14) . ?
C010 C011 1.390(11) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C012 C013 1.373(12) . ?
C012 C016 1.382(12) . ?
C013 H013 0.9500 . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
P006 F00B 1.486(9) . ?
P006 F01S 1.437(16) . ?
P006 F01T 1.514(14) . ?
P006 F01Z 1.569(16) . ?
P006 F007 1.546(6) . ?
P006 F008 1.558(8) . ?
P1A F6A 1.564(14) . ?
P1A F4A 1.454(11) . ?
P1A F3A 1.573(10) . ?
P1A F5A 1.565(15) . ?
P1A F2A 1.615(12) . ?
P1A F1A 1.535(15) . ?
P1A F6B 2.08(4) . ?
P1A F5B 1.60(3) . ?
P1A F1B 1.34(2) . ?

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
P005 Cu01 P004 111.58(8) . . ?
P005 Cu01 C00N 95.6(2) . . ?
N00C Cu01 P004 125.0(2) . . ?
N00C Cu01 P005 117.6(2) . . ?
N00C Cu01 C00N 101.9(3) . . ?
C00N Cu01 P004 96.35(17) . . ?
C00G P002 C00T 107.5(3) . . ?
C00G P002 C010 107.5(3) . . ?
C00N P002 C00G 108.5(3) . . ?
C00N P002 C00T 109.5(3) . . ?
C00N P002 C010 118.0(3) . . ?
C00T P002 C010 105.4(4) . . ?
C00A P003 C00E 106.7(3) . . ?
C00H P003 C00A 107.1(3) . . ?
C00H P003 C00E 107.1(3) . . ?
C00N P003 C00A 116.9(3) . . ?
C00N P003 C00E 107.8(4) . . ?
C00N P003 C00H 110.9(3) . . ?
C00D P004 Cu01 122.5(3) . . ?
C00D P004 C00H 103.1(4) . . ?
C00H P004 Cu01 98.3(2) . . ?
C00P P004 Cu01 123.2(3) . . ?
C00P P004 C00D 102.9(3) . . ?
C00P P004 C00H 103.0(3) . . ?
C00T P005 Cu01 99.5(3) . . ?
C01G P005 Cu01 120.1(3) . . ?
C01G P005 C00T 104.5(4) . . ?
C01G P005 C014 100.2(4) . . ?
C014 P005 Cu01 125.3(3) . . ?
C014 P005 C00T 104.6(3) . . ?
C017 N00C Cu01 164.4(7) . . ?
C00I C00A P003 117.1(5) . . ?
C00I C00A C00R 120.3(6) . . ?
C00R C00A P003 122.6(5) . . ?
C00M C00D P004 121.2(7) . . ?
C00M C00D C00Y 119.2(8) . . ?
C00Y C00D P004 119.6(6) . . ?
C00F C00E P003 123.5(6) . . ?
C00F C00E C00O 119.5(8) . . ?
C00O C00E P003 116.9(6) . . ?
C00E C00F H00F 119.8 . . ?
C00E C00F C00X 120.4(8) . . ?
C00X C00F H00F 119.8 . . ?
C00S C00G P002 123.8(6) . . ?
C00S C00G C00U 120.2(7) . . ?
C00U C00G P002 115.9(6) . . ?
P003 C00H P004 111.0(4) . . ?
P003 C00H H00A 109.4 . . ?
P003 C00H H00B 109.4 . . ?
P004 C00H H00A 109.4 . . ?
P004 C00H H00B 109.4 . . ?
H00A C00H H00B 108.0 . . ?
C00A C00I H00I 120.3 . . ?
C00A C00I C013 119.4(7) . . ?
C013 C00I H00I 120.3 . . ?
C00P C00J H00J 119.8 . . ?
C015 C00J H00J 119.8 . . ?
C015 C00J C00P 120.4(8) . . ?
C00O C00K H00K 119.8 . . ?
C00W C00K H00K 119.8 . . ?
C00W C00K C00O 120.3(8) . . ?
C015 C00L H00L 119.8 . . ?
C015 C00L C018 120.4(9) . . ?
C018 C00L H00L 119.8 . . ?
C00D C00M H00M 120.2 . . ?
C00D C00M C01O 119.5(9) . . ?
C01O C00M H00M 120.2 . . ?
Cu01 C00N H00N 107.5 . . ?
P002 C00N Cu01 102.9(3) . . ?
P002 C00N P003 127.3(4) . . ?
P002 C00N H00N 107.5 . . ?
P003 C00N Cu01 102.5(3) . . ?
P003 C00N H00N 107.5 . . ?
C00E C00O H00O 120.1 . . ?
C00K C00O C00E 119.9(8) . . ?
C00K C00O H00O 120.1 . . ?
C00J C00P P004 117.0(6) . . ?
C01J C00P P004 124.8(6) . . ?
C01J C00P C00J 118.1(7) . . ?
C00V C00Q H00Q 120.3 . . ?
C01L C00Q H00Q 120.3 . . ?
C01L C00Q C00V 119.4(10) . . ?
C00A C00R H00R 120.7 . . ?
C016 C00R C00A 118.6(7) . . ?
C016 C00R H00R 120.7 . . ?
C00G C00S H00S 120.7 . . ?
C00G C00S C01I 118.6(8) . . ?
C01I C00S H00S 120.7 . . ?
P002 C00T P005 109.7(4) . . ?
P002 C00T H00C 109.7 . . ?
P002 C00T H00D 109.7 . . ?
P005 C00T H00C 109.7 . . ?
P005 C00T H00D 109.7 . . ?
H00C C00T H00D 108.2 . . ?
C00G C00U H00U 120.2 . . ?
C01E C00U C00G 119.7(8) . . ?
C01E C00U H00U 120.2 . . ?
C00Q C00V H00V 119.9 . . ?
C00Q C00V C019 120.3(11) . . ?
C019 C00V H00V 119.9 . . ?
C00K C00W H00W 120.0 . . ?
C00K C00W C00X 120.0(9) . . ?
C00X C00W H00W 120.0 . . ?
C00F C00X H00X 120.0 . . ?
C00W C00X C00F 119.9(9) . . ?
C00W C00X H00X 120.0 . . ?
C00D C00Y H00Y 120.5 . . ?
C00D C00Y C01B 119.0(8) . . ?
C01B C00Y H00Y 120.5 . . ?
C01M C00Z H00Z 119.3 . . ?
C01M C00Z C014 121.3(11) . . ?
C014 C00Z H00Z 119.3 . . ?
C01P C01A H01A 118.9 . . ?
C01P C01A C014 122.2(10) . . ?
C014 C01A H01A 118.9 . . ?
C00Y C01B H01B 119.5 . . ?
C01Q C01B C00Y 121.0(10) . . ?
C01Q C01B H01B 119.5 . . ?
C01G C01C H01C 120.2 . . ?
C01G C01C C01L 119.6(10) . . ?
C01L C01C H01C 120.2 . . ?
C01E C01D H01D 120.2 . . ?
C01E C01D C01I 119.7(7) . . ?
C01I C01D H01D 120.2 . . ?
C00U C01E H01E 119.8 . . ?
C01D C01E C00U 120.5(8) . . ?
C01D C01E H01E 119.8 . . ?
C01K C01F H01F 120.0 . . ?
C01K C01F C010 119.9(8) . . ?
C010 C01F H01F 120.0 . . ?
C01C C01G P005 116.2(7) . . ?
C01C C01G C019 119.5(9) . . ?
C019 C01G P005 124.2(7) . . ?
C01K C01H H01H 119.6 . . ?
C01K C01H C01N 120.7(8) . . ?
C01N C01H H01H 119.6 . . ?
C00S C01I H01I 119.3 . . ?
C01D C01I C00S 121.3(9) . . ?
C01D C01I H01I 119.3 . . ?
C00P C01J H01J 119.2 . . ?
C00P C01J C018 121.7(8) . . ?
C018 C01J H01J 119.2 . . ?
C01F C01K H01K 120.0 . . ?
C01H C01K C01F 120.1(9) . . ?
C01H C01K H01K 120.0 . . ?
C00Q C01L C01C 122.0(11) . . ?
C00Q C01L H01L 119.0 . . ?
C01C C01L H01L 119.0 . . ?
C00Z C01M H01M 120.4 . . ?
C00Z C01M C01R 119.2(11) . . ?
C01R C01M H01M 120.4 . . ?
C01H C01N H01N 120.1 . . ?
C01H C01N C011 119.8(8) . . ?
C011 C01N H01N 120.1 . . ?
C00M C01O H01O 119.9 . . ?
C01Q C01O C00M 120.1(9) . . ?
C01Q C01O H01O 119.9 . . ?
C01A C01P H01P 120.5 . . ?
C01A C01P C01R 119.1(12) . . ?
C01R C01P H01P 120.5 . . ?
C01B C01Q C01O 121.1(10) . . ?
C01B C01Q H01Q 119.4 . . ?
C01O C01Q H01Q 119.4 . . ?
C01M C01R H01R 120.5 . . ?
C01P C01R C01M 119.0(10) . . ?
C01P C01R H01R 120.5 . . ?
H01G C01U H01S 109.5 . . ?
H01G C01U H01T 109.5 . . ?
H01S C01U H01T 109.5 . . ?
C017 C01U H01G 109.5 . . ?
C017 C01U H01S 109.5 . . ?
C017 C01U H01T 109.5 . . ?
C01F C010 P002 119.4(6) . . ?
C011 C010 P002 121.0(6) . . ?
C011 C010 C01F 119.6(7) . . ?
C01N C011 C010 119.8(8) . . ?
C01N C011 H011 120.1 . . ?
C010 C011 H011 120.1 . . ?
C013 C012 H012 119.5 . . ?
C013 C012 C016 121.0(7) . . ?
C016 C012 H012 119.5 . . ?
C00I C013 H013 120.2 . . ?
C012 C013 C00I 119.6(7) . . ?
C012 C013 H013 120.2 . . ?
C00Z C014 P005 119.5(7) . . ?
C00Z C014 C01A 119.1(8) . . ?
C01A C014 P005 121.4(6) . . ?
C00J C015 H015 120.0 . . ?
C00L C015 C00J 119.9(8) . . ?
C00L C015 H015 120.0 . . ?
C00R C016 C012 121.0(8) . . ?
C00R C016 H016 119.5 . . ?
C012 C016 H016 119.5 . . ?
N00C C017 C01U 177.7(11) . . ?
C00L C018 C01J 119.4(10) . . ?
C00L C018 H018 120.3 . . ?
C01J C018 H018 120.3 . . ?
C00V C019 H019 120.4 . . ?
C01G C019 C00V 119.1(9) . . ?
C01G C019 H019 120.4 . . ?
F00B P006 F01T 86.9(7) . . ?
F00B P006 F01Z 90.5(9) . . ?
F00B P006 F007 94.6(5) . . ?
F00B P006 F008 94.1(6) . . ?
F01S P006 F00B 166.9(9) . . ?
F01S P006 F01T 82.0(8) . . ?
F01S P006 F01Z 81.7(11) . . ?
F01S P006 F007 95.3(7) . . ?
F01S P006 F008 94.0(8) . . ?
F01T P006 F01Z 85.7(9) . . ?
F01T P006 F007 170.9(7) . . ?
F01T P006 F008 96.5(7) . . ?
F007 P006 F01Z 85.4(8) . . ?
F007 P006 F008 92.3(4) . . ?
F008 P006 F01Z 174.9(9) . . ?
F6A P1A F3A 174.8(10) . . ?
F6A P1A F5A 88.2(12) . . ?
F6A P1A F2A 85.9(11) . . ?
F4A P1A F6A 93.7(11) . . ?
F4A P1A F3A 90.9(7) . . ?
F4A P1A F5A 177.8(10) . . ?
F4A P1A F2A 93.6(8) . . ?
F4A P1A F1A 81.4(12) . . ?
F3A P1A F2A 91.5(7) . . ?
F5A P1A F3A 87.2(10) . . ?
F5A P1A F2A 87.6(12) . . ?
F1A P1A F6A 92.5(13) . . ?
F1A P1A F3A 90.4(11) . . ?
F1A P1A F5A 97.4(16) . . ?
F1A P1A F2A 174.7(12) . . ?
F5B P1A F6B 77.5(15) . . ?
F1B P1A F6B 79.6(15) . . ?
F1B P1A F5B 95.7(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu01 P004 C00D C00M 164.5(5) . . . . ?
Cu01 P004 C00D C00Y -15.6(7) . . . . ?
Cu01 P004 C00H P003 -39.2(4) . . . . ?
Cu01 P004 C00P C00J 92.7(6) . . . . ?
Cu01 P004 C00P C01J -84.2(7) . . . . ?
Cu01 P005 C00T P002 39.5(4) . . . . ?
Cu01 P005 C01G C01C -67.9(7) . . . . ?
Cu01 P005 C01G C019 111.2(7) . . . . ?
Cu01 P005 C014 C00Z 19.0(8) . . . . ?
Cu01 P005 C014 C01A -163.6(6) . . . . ?
P002 C00G C00S C01I 177.1(7) . . . . ?
P002 C00G C00U C01E -178.0(7) . . . . ?
P002 C010 C011 C01N -178.8(7) . . . . ?
P003 C00A C00I C013 -177.4(6) . . . . ?
P003 C00A C00R C016 176.9(7) . . . . ?
P003 C00E C00F C00X -174.8(6) . . . . ?
P003 C00E C00O C00K 174.0(6) . . . . ?
P004 C00D C00M C01O -177.4(6) . . . . ?
P004 C00D C00Y C01B 178.0(6) . . . . ?
P004 C00P C01J C018 177.9(7) . . . . ?
P005 C01G C019 C00V 179.5(7) . . . . ?
C00A P003 C00E C00F -125.6(6) . . . . ?
C00A P003 C00E C00O 58.1(6) . . . . ?
C00A P003 C00H P004 -178.5(4) . . . . ?
C00A P003 C00N Cu01 -157.3(3) . . . . ?
C00A P003 C00N P002 -40.1(7) . . . . ?
C00A C00I C013 C012 -1.0(12) . . . . ?
C00A C00R C016 C012 2.0(15) . . . . ?
C00D P004 C00H P003 87.0(5) . . . . ?
C00D P004 C00P C00J -51.1(6) . . . . ?
C00D P004 C00P C01J 132.0(8) . . . . ?
C00D C00M C01O C01Q -1.9(13) . . . . ?
C00D C00Y C01B C01Q 0.7(13) . . . . ?
C00E P003 C00A C00I 71.3(6) . . . . ?
C00E P003 C00A C00R -108.6(7) . . . . ?
C00E P003 C00H P004 -64.4(5) . . . . ?
C00E P003 C00N Cu01 82.7(4) . . . . ?
C00E P003 C00N P002 -160.1(5) . . . . ?
C00E C00F C00X C00W 0.2(13) . . . . ?
C00F C00E C00O C00K -2.4(11) . . . . ?
C00G P002 C00N Cu01 -79.6(4) . . . . ?
C00G P002 C00N P003 163.4(5) . . . . ?
C00G P002 C00T P005 63.1(4) . . . . ?
C00G P002 C010 C01F 158.6(7) . . . . ?
C00G P002 C010 C011 -22.0(8) . . . . ?
C00G C00S C01I C01D -0.3(15) . . . . ?
C00G C00U C01E C01D 1.7(14) . . . . ?
C00H P003 C00A C00I -174.3(6) . . . . ?
C00H P003 C00A C00R 5.9(8) . . . . ?
C00H P003 C00E C00F 120.0(6) . . . . ?
C00H P003 C00E C00O -56.3(6) . . . . ?
C00H P003 C00N Cu01 -34.2(4) . . . . ?
C00H P003 C00N P002 83.0(5) . . . . ?
C00H P004 C00D C00M 55.6(7) . . . . ?
C00H P004 C00D C00Y -124.5(6) . . . . ?
C00H P004 C00P C00J -158.1(6) . . . . ?
C00H P004 C00P C01J 25.0(8) . . . . ?
C00I C00A C00R C016 -2.9(13) . . . . ?
C00J C00P C01J C018 1.1(13) . . . . ?
C00K C00W C00X C00F -0.7(13) . . . . ?
C00M C00D C00Y C01B -2.1(11) . . . . ?
C00M C01O C01Q C01B 0.5(15) . . . . ?
C00N P002 C00G C00S -9.3(8) . . . . ?
C00N P002 C00G C00U 167.7(6) . . . . ?
C00N P002 C00T P005 -54.6(5) . . . . ?
C00N P002 C010 C01F -78.4(8) . . . . ?
C00N P002 C010 C011 101.0(7) . . . . ?
C00N P003 C00A C00I -49.3(7) . . . . ?
C00N P003 C00A C00R 130.9(7) . . . . ?
C00N P003 C00E C00F 0.6(7) . . . . ?
C00N P003 C00E C00O -175.6(5) . . . . ?
C00N P003 C00H P004 52.9(5) . . . . ?
C00O C00E C00F C00X 1.3(11) . . . . ?
C00O C00K C00W C00X -0.4(13) . . . . ?
C00P P004 C00D C00M -51.3(7) . . . . ?
C00P P004 C00D C00Y 128.6(6) . . . . ?
C00P P004 C00H P003 -166.2(4) . . . . ?
C00P C00J C015 C00L 1.1(13) . . . . ?
C00P C01J C018 C00L -0.2(14) . . . . ?
C00Q C00V C019 C01G 1.0(14) . . . . ?
C00R C00A C00I C013 2.4(12) . . . . ?
C00S C00G C00U C01E -0.8(13) . . . . ?
C00T P002 C00G C00S -127.7(7) . . . . ?
C00T P002 C00G C00U 49.4(7) . . . . ?
C00T P002 C00N Cu01 37.4(4) . . . . ?
C00T P002 C00N P003 -79.6(5) . . . . ?
C00T P002 C010 C01F 44.2(7) . . . . ?
C00T P002 C010 C011 -136.4(7) . . . . ?
C00T P005 C01G C01C -178.2(6) . . . . ?
C00T P005 C01G C019 0.9(8) . . . . ?
C00T P005 C014 C00Z 132.2(7) . . . . ?
C00T P005 C014 C01A -50.4(8) . . . . ?
C00U C00G C00S C01I 0.1(13) . . . . ?
C00V C00Q C01L C01C 0.2(17) . . . . ?
C00W C00K C00O C00E 2.0(12) . . . . ?
C00Y C00D C00M C01O 2.6(12) . . . . ?
C00Y C01B C01Q C01O 0.1(15) . . . . ?
C00Z C01M C01R C01P -3.4(17) . . . . ?
C01A C01P C01R C01M 1.0(17) . . . . ?
C01C C01G C019 C00V -1.5(13) . . . . ?
C01E C01D C01I C00S 1.2(15) . . . . ?
C01F C010 C011 C01N 0.6(13) . . . . ?
C01G P005 C00T P002 164.1(4) . . . . ?
C01G P005 C014 C00Z -119.8(7) . . . . ?
C01G P005 C014 C01A 57.6(8) . . . . ?
C01G C01C C01L C00Q -0.6(16) . . . . ?
C01H C01N C011 C010 0.3(14) . . . . ?
C01I C01D C01E C00U -1.9(15) . . . . ?
C01K C01F C010 P002 177.3(7) . . . . ?
C01K C01F C010 C011 -2.1(13) . . . . ?
C01K C01H C01N C011 0.3(15) . . . . ?
C01L C00Q C00V C019 -0.4(16) . . . . ?
C01L C01C C01G P005 -179.6(7) . . . . ?
C01L C01C C01G C019 1.3(13) . . . . ?
C01M C00Z C014 P005 174.4(8) . . . . ?
C01M C00Z C014 C01A -3.1(14) . . . . ?
C01N C01H C01K C01F -1.9(15) . . . . ?
C01P C01A C014 P005 -176.9(8) . . . . ?
C01P C01A C014 C00Z 0.5(14) . . . . ?
C010 P002 C00G C00S 119.3(7) . . . . ?
C010 P002 C00G C00U -63.7(7) . . . . ?
C010 P002 C00N Cu01 157.9(3) . . . . ?
C010 P002 C00N P003 40.9(7) . . . . ?
C010 P002 C00T P005 177.5(4) . . . . ?
C010 C01F C01K C01H 2.8(14) . . . . ?
C013 C012 C016 C00R -0.7(16) . . . . ?
C014 P005 C00T P002 -91.0(5) . . . . ?
C014 P005 C01G C01C 73.7(7) . . . . ?
C014 P005 C01G C019 -107.2(8) . . . . ?
C014 C00Z C01M C01R 4.5(16) . . . . ?
C014 C01A C01P C01R 0.5(15) . . . . ?
C015 C00J C00P P004 -178.6(6) . . . . ?
C015 C00J C00P C01J -1.5(12) . . . . ?
C015 C00L C018 C01J -0.2(14) . . . . ?
C016 C012 C013 C00I 0.1(14) . . . . ?
C018 C00L C015 C00J -0.3(13) . . . . ?

_olex2_exptl_crystal_mounting_method 'glass fiber and Fomblin oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_i2t2125
_database_code_depnum_ccdc_archive 'CCDC 2172302'
loop_
_audit_author_name
_audit_author_address
'Robert Langer'
;Martin Luther University Halle Wittenberg
Germany
;
_audit_update_record             
;
2022-10-12 deposited with the CCDC.	2022-10-24 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            'C53.50 H49 Ag Cl F6 O2 P5'
_chemical_formula_weight         1136.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   11.8177(9)
_cell_length_b                   18.8711(10)
_cell_length_c                   13.3208(10)
_cell_angle_alpha                90
_cell_angle_beta                 115.006(6)
_cell_angle_gamma                90
_cell_volume                     2692.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    578
_cell_measurement_theta_min      1.915
_cell_measurement_theta_max      26.155

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_F_000             1158
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.507
_exptl_crystal_size_mid          0.365
_exptl_crystal_size_min          0.233
_exptl_absorpt_coefficient_mu    0.632
_shelx_estimated_absorpt_T_min   0.740
_shelx_estimated_absorpt_T_max   0.867
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23646
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.877
_diffrn_reflns_theta_max         26.733
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_point_group_measured_fraction_full 0.890
_reflns_number_total             10100
_reflns_number_gt                9816
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.717
_reflns_Friedel_fraction_max     0.761
_reflns_Friedel_fraction_full    0.776

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1025P)²+0.5257P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3927 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10100
_refine_ls_number_parameters     620
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1358
_refine_ls_wR_factor_gt          0.1337
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.005
_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 0.68654(3) -0.63776(2) -0.01869(3) 0.04816(14) Uani 1 1 d . . . . .
P2 P 0.96217(10) -0.65838(6) -0.06217(9) 0.0314(2) Uani 1 1 d . . . . .
P3 P 0.99538(10) -0.56669(6) 0.14223(9) 0.0302(2) Uani 1 1 d . . . . .
P4 P 0.77819(10) -0.62632(7) 0.18507(9) 0.0344(2) Uani 1 1 d . . . . .
P5 P 0.74590(11) -0.75147(7) -0.07436(10) 0.0358(2) Uani 1 1 d . . . . .
P6 P 1.19349(15) -0.84641(10) 0.30065(13) 0.0573(4) Uani 1 1 d . . . . .
C7 C 1.2231(5) -0.5329(3) 0.1494(5) 0.0457(11) Uani 1 1 d . . . . .
H7 H 1.1739 -0.5108 0.0805 0.055 Uiso 1 1 calc R U . . .
C8 C 1.3512(5) -0.5285(4) 0.1920(7) 0.0600(16) Uani 1 1 d . . . . .
H8 H 1.3906 -0.5033 0.1538 0.072 Uiso 1 1 calc R U . . .
C9 C 0.9885(6) -0.4479(3) 0.2597(5) 0.0519(13) Uani 1 1 d . . . . .
H9 H 1.0418 -0.4742 0.3228 0.062 Uiso 1 1 calc R U . . .
C10 C 1.3766(6) -0.6804(5) 0.0138(9) 0.078(3) Uani 1 1 d . . . . .
H10 H 1.4626 -0.6845 0.0297 0.093 Uiso 1 1 calc R U . . .
C11 C 0.7426(5) -0.5497(3) 0.2491(4) 0.0393(10) Uani 1 1 d . . . . .
C12 C 0.9166(4) -0.7452(3) -0.0316(4) 0.0356(9) Uani 1 1 d . . . . .
H12A H 0.9608 -0.7545 0.0489 0.043 Uiso 1 1 calc R U . . .
H12B H 0.9422 -0.7821 -0.0707 0.043 Uiso 1 1 calc R U . . .
C13 C 1.1644(4) -0.5688(3) 0.2044(4) 0.0372(9) Uani 1 1 d . . . . .
C14 C 0.9488(4) -0.4774(3) 0.1542(4) 0.0365(9) Uani 1 1 d . . . . .
C15 C 0.6854(7) -0.4302(4) 0.3413(8) 0.068(2) Uani 1 1 d . . . . .
H15 H 0.6666 -0.3895 0.3732 0.082 Uiso 1 1 calc R U . . .
C16 C 1.4219(5) -0.5618(5) 0.2929(7) 0.0658(18) Uani 1 1 d . . . . .
H16 H 1.5104 -0.5600 0.3228 0.079 Uiso 1 1 calc R U . . .
C17 C 0.7621(5) -0.7014(3) 0.2638(4) 0.0412(10) Uani 1 1 d . . . . .
C18 C 0.7286(6) -0.8490(3) -0.2407(5) 0.0520(12) Uani 1 1 d . . . . .
H18 H 0.7975 -0.8729 -0.1854 0.062 Uiso 1 1 calc R U . . .
F19 F 1.0973(5) -0.7855(4) 0.2321(5) 0.0977(19) Uani 1 1 d . . . . .
C20 C 0.6325(7) -0.7668(5) 0.3319(6) 0.0648(18) Uani 1 1 d . . . . .
H20 H 0.5571 -0.7707 0.3408 0.078 Uiso 1 1 calc R U . . .
C21 C 0.8767(4) -0.6454(3) -0.2093(3) 0.0380(9) Uani 1 1 d . . . . .
C22 C 0.8691(7) -0.3428(4) 0.1793(8) 0.0675(18) Uani 1 1 d . . . . .
H22 H 0.8411 -0.2969 0.1874 0.081 Uiso 1 1 calc R U . . .
C23 C 0.5812(5) -0.7531(4) -0.2952(5) 0.0531(13) Uani 1 1 d . . . . .
H23 H 0.5492 -0.7112 -0.2771 0.064 Uiso 1 1 calc R U . . .
C24 C 1.2991(7) -0.6419(5) -0.0765(7) 0.072(2) Uani 1 1 d . . . . .
H24 H 1.3322 -0.6197 -0.1224 0.087 Uiso 1 1 calc R U . . .
C25 C 0.6598(5) -0.4985(3) 0.1822(5) 0.0486(12) Uani 1 1 d . . . . .
H25 H 0.6212 -0.5041 0.1040 0.058 Uiso 1 1 calc R U . . .
C26 C 0.8306(7) -0.3719(4) 0.0776(7) 0.0669(18) Uani 1 1 d . . . . .
H26 H 0.7751 -0.3461 0.0150 0.080 Uiso 1 1 calc R U . . .
F27 F 1.2932(6) -0.9030(4) 0.3723(7) 0.118(2) Uani 1 1 d . . . . .
C28 C 0.7667(7) -0.4813(5) 0.4095(6) 0.0642(17) Uani 1 1 d . . . . .
H28 H 0.8025 -0.4753 0.4876 0.077 Uiso 1 1 calc R U . . .
C29 C 0.7996(8) -0.9337(4) 0.1110(7) 0.0700(19) Uani 1 1 d . . . . .
H29 H 0.8630 -0.9678 0.1466 0.084 Uiso 1 1 calc R U . . .
C30 C 0.6827(4) -0.7867(3) -0.2155(4) 0.0408(10) Uani 1 1 d . . . . .
C31 C 0.8853(6) -0.6997(3) -0.2770(4) 0.0490(12) Uani 1 1 d . . . . .
H31 H 0.9364 -0.7400 -0.2458 0.059 Uiso 1 1 calc R U . . .
C32 C 0.8166(7) -0.6935(4) -0.3924(4) 0.0578(15) Uani 1 1 d . . . . .
H32 H 0.8226 -0.7296 -0.4398 0.069 Uiso 1 1 calc R U . . .
C33 C 0.7414(7) -0.6361(6) -0.4370(4) 0.0681(17) Uani 1 1 d . . . . .
H33 H 0.6957 -0.6327 -0.5151 0.082 Uiso 1 1 calc R U . . .
C34 C 0.6834(10) -0.9418(6) 0.1127(7) 0.082(3) Uani 1 1 d . . . . .
H34 H 0.6678 -0.9811 0.1497 0.098 Uiso 1 1 calc R U . . .
C35 C 0.9283(4) -0.5895(3) 0.0042(4) 0.0352(9) Uani 1 1 d . . . . .
C36 C 0.5245(6) -0.7808(5) -0.4037(5) 0.0651(18) Uani 1 1 d . . . . .
H36 H 0.4557 -0.7569 -0.4592 0.078 Uiso 1 1 calc R U . . .
C37 C 1.1704(6) -0.6346(5) -0.1022(5) 0.0571(13) Uani 1 1 d . . . . .
H37 H 1.1167 -0.6075 -0.1641 0.069 Uiso 1 1 calc R U . . .
C38 C 0.5680(7) -0.8408(5) -0.4282(5) 0.0651(18) Uani 1 1 d . . . . .
H38 H 0.5277 -0.8599 -0.5008 0.078 Uiso 1 1 calc R U . . .
C39 C 0.5934(8) -0.8938(6) 0.0618(7) 0.080(2) Uani 1 1 d . . . . .
H39 H 0.5137 -0.8997 0.0621 0.096 Uiso 1 1 calc R U . . .
C40 C 0.8494(7) -0.7564(4) 0.3038(7) 0.0624(16) Uani 1 1 d . . . . .
H40 H 0.9250 -0.7534 0.2951 0.075 Uiso 1 1 calc R U . . .
C41 C 0.9489(4) -0.6213(2) 0.2314(4) 0.0331(8) Uani 1 1 d . . . . .
H41A H 0.9872 -0.6018 0.3075 0.040 Uiso 1 1 calc R U . . .
H41B H 0.9820 -0.6698 0.2342 0.040 Uiso 1 1 calc R U . . .
C42 C 0.7310(5) -0.8268(3) 0.0047(4) 0.0417(10) Uani 1 1 d . . . . .
C43 C 0.6155(6) -0.8351(5) 0.0084(6) 0.0619(16) Uani 1 1 d . . . . .
H43 H 0.5517 -0.8008 -0.0253 0.074 Uiso 1 1 calc R U . . .
C1 C 0.5298(6) -0.5447(4) -0.2003(6) 0.0574(15) Uani 1 1 d . . . . .
C45 C 1.1248(5) -0.6689(3) -0.0333(4) 0.0389(9) Uani 1 1 d . . . . .
C46 C 0.7955(6) -0.5404(4) 0.3641(5) 0.0494(12) Uani 1 1 d . . . . .
H46 H 0.8514 -0.5749 0.4110 0.059 Uiso 1 1 calc R U . . .
C47 C 0.6340(6) -0.4381(4) 0.2321(7) 0.0637(17) Uani 1 1 d . . . . .
H47 H 0.5790 -0.4026 0.1867 0.076 Uiso 1 1 calc R U . . .
O2 O 0.4701(6) -0.6013(4) -0.2118(6) 0.0825(17) Uani 1 1 d . . . . .
C49 C 0.6715(8) -0.8760(4) -0.3493(6) 0.0629(16) Uani 1 1 d . . . . .
H49 H 0.7029 -0.9176 -0.3687 0.076 Uiso 1 1 calc R U . . .
C50 C 0.6527(6) -0.7065(4) 0.2789(5) 0.0537(14) Uani 1 1 d . . . . .
H50 H 0.5923 -0.6696 0.2539 0.064 Uiso 1 1 calc R U . . .
C51 C 1.2366(5) -0.6016(4) 0.3053(6) 0.0581(15) Uani 1 1 d . . . . .
H51 H 1.1979 -0.6271 0.3439 0.070 Uiso 1 1 calc R U . . .
C54 C 0.9503(8) -0.3804(4) 0.2727(7) 0.0663(18) Uani 1 1 d . . . . .
H54 H 0.9789 -0.3598 0.3444 0.080 Uiso 1 1 calc R U . . .
C57 C 0.7187(8) -0.8194(4) 0.3703(6) 0.0636(18) Uani 1 1 d . . . . .
H57 H 0.7041 -0.8592 0.4070 0.076 Uiso 1 1 calc R U . . .
C58 C 0.8277(9) -0.8149(4) 0.3558(8) 0.0724(19) Uani 1 1 d . . . . .
H58 H 0.8876 -0.8519 0.3816 0.087 Uiso 1 1 calc R U . . .
O1 O 0.6264(6) -0.5332(4) -0.1156(5) 0.0805(16) Uani 1 1 d . . . . .
C60 C 1.3315(5) -0.7130(4) 0.0815(7) 0.0625(16) Uani 1 1 d . . . . .
H60 H 1.3857 -0.7392 0.1443 0.075 Uiso 1 1 calc R U . . .
C63 C 0.8242(6) -0.8761(4) 0.0578(5) 0.0521(13) Uani 1 1 d . . . . .
H63 H 0.9042 -0.8707 0.0580 0.062 Uiso 1 1 calc R U . . .
F65 F 1.1704(13) -0.8800(9) 0.1914(7) 0.211(7) Uani 1 1 d . . . . .
C2 C 0.8699(7) -0.4382(4) 0.0623(5) 0.0558(14) Uani 1 1 d . . . . .
H2 H 0.8435 -0.4571 -0.0102 0.067 Uiso 1 1 calc R U . . .
C6 C 1.2044(5) -0.7069(3) 0.0566(5) 0.0480(12) Uani 1 1 d . . . . .
H6 H 1.1725 -0.7296 0.1030 0.058 Uiso 1 1 calc R U . . .
C3 C 0.8016(7) -0.5884(4) -0.2546(5) 0.0568(15) Uani 1 1 d . . . . .
H3 H 0.7963 -0.5516 -0.2081 0.068 Uiso 1 1 calc R U . . .
C4 C 1.3663(6) -0.5965(5) 0.3487(6) 0.070(2) Uani 1 1 d . . . . .
H4 H 1.4161 -0.6177 0.4182 0.084 Uiso 1 1 calc R U . . .
C5 C 0.7312(8) -0.5837(5) -0.3712(5) 0.072(2) Uani 1 1 d . . . . .
H5 H 0.6775 -0.5444 -0.4028 0.086 Uiso 1 1 calc R U . . .
F6 F 1.0838(7) -0.8865(6) 0.3114(9) 0.160(5) Uani 1 1 d . . . . .
F7 F 1.3009(6) -0.8045(6) 0.2912(10) 0.169(5) Uani 1 1 d . . . . .
C2A C 0.4872(9) -0.4917(6) -0.2914(8) 0.088(3) Uani 1 1 d . . . . .
H2A H 0.5321 -0.4991 -0.3378 0.131 Uiso 1 1 calc R U . . .
H2B H 0.5040 -0.4439 -0.2599 0.131 Uiso 1 1 calc R U . . .
H2C H 0.3974 -0.4974 -0.3365 0.131 Uiso 1 1 calc R U . . .
F10 F 1.2162(12) -0.8104(8) 0.4137(7) 0.173(5) Uani 1 1 d . . . . .
H35 H 0.8625 -0.5589 -0.0407 0.050 Uiso 1 1 d . . . . .
Cl2 Cl 0.2798(10) -0.6560(8) -0.3954(8) 0.179(3) Uani 0.5 1 d D . P . .
Cl1 Cl 0.1137(10) -0.5542(8) -0.5030(8) 0.179(3) Uani 0.5 1 d D . P . .
C1CL C 0.159(3) -0.604(2) -0.389(2) 0.179(3) Uani 0.5 1 d D . P . .
H1CA H 0.0891 -0.6337 -0.3909 0.215 Uiso 0.5 1 calc R U P . .
H1CB H 0.1896 -0.5740 -0.3220 0.215 Uiso 0.5 1 calc R U P . .


_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 2.300(6) . ?
Ag1 P5 2.4671(14) . ?
Ag1 P4 2.4701(11) . ?
P2 C35 1.711(5) . ?
P2 C21 1.802(4) . ?
P2 C45 1.805(5) . ?
P2 C12 1.824(5) . ?
P3 C35 1.721(5) . ?
P3 C14 1.801(5) . ?
P3 C13 1.811(4) . ?
P3 C41 1.824(4) . ?
P4 C11 1.816(5) . ?
P4 C17 1.820(6) . ?
P4 C41 1.846(4) . ?
P5 C42 1.821(6) . ?
P5 C30 1.829(5) . ?
P5 C12 1.854(5) . ?
P6 F65 1.504(8) . ?
P6 F7 1.545(7) . ?
P6 F6 1.559(7) . ?
P6 F10 1.568(9) . ?
P6 F27 1.577(5) . ?
P6 F19 1.603(5) . ?
C7 C8 1.377(7) . ?
C7 C13 1.381(8) . ?
C7 H7 0.9500 . ?
C8 C16 1.396(11) . ?
C8 H8 0.9500 . ?
C9 C54 1.386(10) . ?
C9 C14 1.395(8) . ?
C9 H9 0.9500 . ?
C10 C24 1.372(14) . ?
C10 C60 1.372(13) . ?
C10 H10 0.9500 . ?
C11 C25 1.396(8) . ?
C11 C46 1.399(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C51 1.396(8) . ?
C14 C2 1.396(8) . ?
C15 C47 1.327(13) . ?
C15 C28 1.392(13) . ?
C15 H15 0.9500 . ?
C16 C4 1.351(11) . ?
C16 H16 0.9500 . ?
C17 C50 1.393(8) . ?
C17 C40 1.400(9) . ?
C18 C30 1.394(9) . ?
C18 C49 1.407(9) . ?
C18 H18 0.9500 . ?
C20 C57 1.358(13) . ?
C20 C50 1.412(10) . ?
C20 H20 0.9500 . ?
C21 C3 1.362(8) . ?
C21 C31 1.398(8) . ?
C22 C26 1.349(12) . ?
C22 C54 1.402(13) . ?
C22 H22 0.9500 . ?
C23 C30 1.375(8) . ?
C23 C36 1.412(9) . ?
C23 H23 0.9500 . ?
C24 C37 1.418(9) . ?
C24 H24 0.9500 . ?
C25 C47 1.416(10) . ?
C25 H25 0.9500 . ?
C26 C2 1.380(10) . ?
C26 H26 0.9500 . ?
C28 C46 1.379(10) . ?
C28 H28 0.9500 . ?
C29 C34 1.391(13) . ?
C29 C63 1.394(10) . ?
C29 H29 0.9500 . ?
C31 C32 1.408(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.369(12) . ?
C32 H32 0.9500 . ?
C33 C5 1.360(12) . ?
C33 H33 0.9500 . ?
C34 C39 1.342(16) . ?
C34 H34 0.9500 . ?
C35 H35 0.9510 . ?
C36 C38 1.340(13) . ?
C36 H36 0.9500 . ?
C37 C45 1.402(8) . ?
C37 H37 0.9500 . ?
C38 C49 1.398(12) . ?
C38 H38 0.9500 . ?
C39 C43 1.399(12) . ?
C39 H39 0.9500 . ?
C40 C58 1.384(10) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C63 1.385(9) . ?
C42 C43 1.396(8) . ?
C43 H43 0.9500 . ?
C1 O1 1.239(10) . ?
C1 O2 1.253(10) . ?
C1 C2A 1.485(11) . ?
C45 C6 1.372(8) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C4 1.395(9) . ?
C51 H51 0.9500 . ?
C54 H54 0.9500 . ?
C57 C58 1.384(12) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C60 C6 1.400(8) . ?
C60 H60 0.9500 . ?
C63 H63 0.9500 . ?
C2 H2 0.9500 . ?
C6 H6 0.9500 . ?
C3 C5 1.422(8) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C2A H2A 0.9800 . ?
C2A H2B 0.9800 . ?
C2A H2C 0.9800 . ?
Cl2 C1CL 1.77(2) . ?
Cl1 C1CL 1.66(2) . ?
C1CL H1CA 0.9900 . ?
C1CL H1CB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ag1 P5 129.59(18) . . ?
O1 Ag1 P4 115.45(17) . . ?
P5 Ag1 P4 110.98(4) . . ?
C35 P2 C21 108.2(2) . . ?
C35 P2 C45 115.7(2) . . ?
C21 P2 C45 107.7(2) . . ?
C35 P2 C12 114.3(2) . . ?
C21 P2 C12 106.4(2) . . ?
C45 P2 C12 104.0(2) . . ?
C35 P3 C14 108.0(2) . . ?
C35 P3 C13 113.8(2) . . ?
C14 P3 C13 107.4(2) . . ?
C35 P3 C41 115.1(2) . . ?
C14 P3 C41 106.5(2) . . ?
C13 P3 C41 105.5(2) . . ?
C11 P4 C17 104.4(2) . . ?
C11 P4 C41 103.8(2) . . ?
C17 P4 C41 102.3(2) . . ?
C11 P4 Ag1 120.30(18) . . ?
C17 P4 Ag1 117.45(17) . . ?
C41 P4 Ag1 106.36(14) . . ?
C42 P5 C30 102.3(2) . . ?
C42 P5 C12 103.3(2) . . ?
C30 P5 C12 104.9(2) . . ?
C42 P5 Ag1 113.34(18) . . ?
C30 P5 Ag1 125.49(19) . . ?
C12 P5 Ag1 105.27(16) . . ?
F65 P6 F7 87.5(9) . . ?
F65 P6 F6 93.8(9) . . ?
F7 P6 F6 178.2(7) . . ?
F65 P6 F10 179.2(7) . . ?
F7 P6 F10 92.5(8) . . ?
F6 P6 F10 86.2(7) . . ?
F65 P6 F27 94.8(6) . . ?
F7 P6 F27 88.1(4) . . ?
F6 P6 F27 93.1(5) . . ?
F10 P6 F27 86.1(6) . . ?
F65 P6 F19 87.5(5) . . ?
F7 P6 F19 89.7(4) . . ?
F6 P6 F19 89.0(4) . . ?
F10 P6 F19 91.6(6) . . ?
F27 P6 F19 176.8(5) . . ?
C8 C7 C13 121.5(6) . . ?
C8 C7 H7 119.3 . . ?
C13 C7 H7 119.3 . . ?
C7 C8 C16 118.4(6) . . ?
C7 C8 H8 120.8 . . ?
C16 C8 H8 120.8 . . ?
C54 C9 C14 120.3(6) . . ?
C54 C9 H9 119.9 . . ?
C14 C9 H9 119.9 . . ?
C24 C10 C60 120.9(6) . . ?
C24 C10 H10 119.6 . . ?
C60 C10 H10 119.6 . . ?
C25 C11 C46 118.7(5) . . ?
C25 C11 P4 119.4(4) . . ?
C46 C11 P4 121.9(4) . . ?
P2 C12 P5 112.0(2) . . ?
P2 C12 H12A 109.2 . . ?
P5 C12 H12A 109.2 . . ?
P2 C12 H12B 109.2 . . ?
P5 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C7 C13 C51 119.3(5) . . ?
C7 C13 P3 116.8(4) . . ?
C51 C13 P3 123.9(4) . . ?
C2 C14 C9 119.2(5) . . ?
C2 C14 P3 122.2(4) . . ?
C9 C14 P3 118.5(4) . . ?
C47 C15 C28 120.6(7) . . ?
C47 C15 H15 119.7 . . ?
C28 C15 H15 119.7 . . ?
C4 C16 C8 121.0(5) . . ?
C4 C16 H16 119.5 . . ?
C8 C16 H16 119.5 . . ?
C50 C17 C40 118.3(6) . . ?
C50 C17 P4 117.8(5) . . ?
C40 C17 P4 123.8(4) . . ?
C30 C18 C49 119.1(6) . . ?
C30 C18 H18 120.5 . . ?
C49 C18 H18 120.5 . . ?
C57 C20 C50 121.3(6) . . ?
C57 C20 H20 119.3 . . ?
C50 C20 H20 119.3 . . ?
C3 C21 C31 120.3(5) . . ?
C3 C21 P2 123.4(4) . . ?
C31 C21 P2 116.2(4) . . ?
C26 C22 C54 119.9(6) . . ?
C26 C22 H22 120.0 . . ?
C54 C22 H22 120.0 . . ?
C30 C23 C36 120.1(7) . . ?
C30 C23 H23 120.0 . . ?
C36 C23 H23 120.0 . . ?
C10 C24 C37 120.9(7) . . ?
C10 C24 H24 119.6 . . ?
C37 C24 H24 119.6 . . ?
C11 C25 C47 119.3(6) . . ?
C11 C25 H25 120.3 . . ?
C47 C25 H25 120.3 . . ?
C22 C26 C2 121.7(7) . . ?
C22 C26 H26 119.1 . . ?
C2 C26 H26 119.1 . . ?
C46 C28 C15 120.3(7) . . ?
C46 C28 H28 119.9 . . ?
C15 C28 H28 119.9 . . ?
C34 C29 C63 120.9(8) . . ?
C34 C29 H29 119.5 . . ?
C63 C29 H29 119.5 . . ?
C23 C30 C18 120.3(5) . . ?
C23 C30 P5 118.0(5) . . ?
C18 C30 P5 121.5(4) . . ?
C21 C31 C32 118.6(6) . . ?
C21 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
C33 C32 C31 120.6(6) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C5 C33 C32 121.0(5) . . ?
C5 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C39 C34 C29 119.6(8) . . ?
C39 C34 H34 120.2 . . ?
C29 C34 H34 120.2 . . ?
P2 C35 P3 129.8(3) . . ?
P2 C35 H35 116.3 . . ?
P3 C35 H35 113.9 . . ?
C38 C36 C23 119.8(6) . . ?
C38 C36 H36 120.1 . . ?
C23 C36 H36 120.1 . . ?
C45 C37 C24 117.9(7) . . ?
C45 C37 H37 121.1 . . ?
C24 C37 H37 121.1 . . ?
C36 C38 C49 121.5(6) . . ?
C36 C38 H38 119.3 . . ?
C49 C38 H38 119.3 . . ?
C34 C39 C43 120.9(7) . . ?
C34 C39 H39 119.6 . . ?
C43 C39 H39 119.6 . . ?
C58 C40 C17 121.3(6) . . ?
C58 C40 H40 119.4 . . ?
C17 C40 H40 119.4 . . ?
P3 C41 P4 113.5(2) . . ?
P3 C41 H41A 108.9 . . ?
P4 C41 H41A 108.9 . . ?
P3 C41 H41B 108.9 . . ?
P4 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
C63 C42 C43 119.0(6) . . ?
C63 C42 P5 124.7(4) . . ?
C43 C42 P5 116.3(5) . . ?
C42 C43 C39 120.1(8) . . ?
C42 C43 H43 119.9 . . ?
C39 C43 H43 119.9 . . ?
O1 C1 O2 121.0(7) . . ?
O1 C1 C2A 119.3(8) . . ?
O2 C1 C2A 119.6(8) . . ?
C6 C45 C37 120.1(5) . . ?
C6 C45 P2 121.2(4) . . ?
C37 C45 P2 118.6(5) . . ?
C28 C46 C11 120.2(6) . . ?
C28 C46 H46 119.9 . . ?
C11 C46 H46 119.9 . . ?
C15 C47 C25 121.0(7) . . ?
C15 C47 H47 119.5 . . ?
C25 C47 H47 119.5 . . ?
C18 C49 C38 119.2(7) . . ?
C18 C49 H49 120.4 . . ?
C38 C49 H49 120.4 . . ?
C17 C50 C20 119.4(7) . . ?
C17 C50 H50 120.3 . . ?
C20 C50 H50 120.3 . . ?
C13 C51 C4 119.0(6) . . ?
C13 C51 H51 120.5 . . ?
C4 C51 H51 120.5 . . ?
C9 C54 C22 119.4(7) . . ?
C9 C54 H54 120.3 . . ?
C22 C54 H54 120.3 . . ?
C20 C57 C58 119.7(7) . . ?
C20 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C40 C58 C57 120.0(8) . . ?
C40 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C1 O1 Ag1 107.9(5) . . ?
C10 C60 C6 118.9(7) . . ?
C10 C60 H60 120.5 . . ?
C6 C60 H60 120.5 . . ?
C42 C63 C29 119.4(6) . . ?
C42 C63 H63 120.3 . . ?
C29 C63 H63 120.3 . . ?
C26 C2 C14 119.5(6) . . ?
C26 C2 H2 120.3 . . ?
C14 C2 H2 120.3 . . ?
C45 C6 C60 121.4(6) . . ?
C45 C6 H6 119.3 . . ?
C60 C6 H6 119.3 . . ?
C21 C3 C5 120.3(6) . . ?
C21 C3 H3 119.9 . . ?
C5 C3 H3 119.9 . . ?
C16 C4 C51 120.7(7) . . ?
C16 C4 H4 119.7 . . ?
C51 C4 H4 119.7 . . ?
C33 C5 C3 119.2(6) . . ?
C33 C5 H5 120.4 . . ?
C3 C5 H5 120.4 . . ?
C1 C2A H2A 109.5 . . ?
C1 C2A H2B 109.5 . . ?
H2A C2A H2B 109.5 . . ?
C1 C2A H2C 109.5 . . ?
H2A C2A H2C 109.5 . . ?
H2B C2A H2C 109.5 . . ?
Cl1 C1CL Cl2 103.1(15) . . ?
Cl1 C1CL H1CA 111.1 . . ?
Cl2 C1CL H1CA 111.1 . . ?
Cl1 C1CL H1CB 111.1 . . ?
Cl2 C1CL H1CB 111.1 . . ?
H1CA C1CL H1CB 109.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 C7 C8 C16 0.5(10) . . . . ?
C17 P4 C11 C25 -132.4(4) . . . . ?
C41 P4 C11 C25 120.8(4) . . . . ?
Ag1 P4 C11 C25 2.1(5) . . . . ?
C17 P4 C11 C46 47.3(5) . . . . ?
C41 P4 C11 C46 -59.5(5) . . . . ?
Ag1 P4 C11 C46 -178.2(4) . . . . ?
C35 P2 C12 P5 61.1(3) . . . . ?
C21 P2 C12 P5 -58.3(3) . . . . ?
C45 P2 C12 P5 -171.8(3) . . . . ?
C42 P5 C12 P2 -161.1(3) . . . . ?
C30 P5 C12 P2 92.0(3) . . . . ?
Ag1 P5 C12 P2 -42.0(3) . . . . ?
C8 C7 C13 C51 -0.4(9) . . . . ?
C8 C7 C13 P3 177.0(5) . . . . ?
C35 P3 C13 C7 50.6(5) . . . . ?
C14 P3 C13 C7 -69.0(5) . . . . ?
C41 P3 C13 C7 177.8(4) . . . . ?
C35 P3 C13 C51 -132.2(5) . . . . ?
C14 P3 C13 C51 108.3(6) . . . . ?
C41 P3 C13 C51 -5.0(6) . . . . ?
C54 C9 C14 C2 -0.3(9) . . . . ?
C54 C9 C14 P3 -177.3(5) . . . . ?
C35 P3 C14 C2 0.8(5) . . . . ?
C13 P3 C14 C2 124.0(5) . . . . ?
C41 P3 C14 C2 -123.3(5) . . . . ?
C35 P3 C14 C9 177.8(4) . . . . ?
C13 P3 C14 C9 -59.0(5) . . . . ?
C41 P3 C14 C9 53.6(4) . . . . ?
C7 C8 C16 C4 -1.2(12) . . . . ?
C11 P4 C17 C50 50.7(5) . . . . ?
C41 P4 C17 C50 158.7(4) . . . . ?
Ag1 P4 C17 C50 -85.3(5) . . . . ?
C11 P4 C17 C40 -133.4(6) . . . . ?
C41 P4 C17 C40 -25.4(6) . . . . ?
Ag1 P4 C17 C40 90.6(6) . . . . ?
C35 P2 C21 C3 1.4(6) . . . . ?
C45 P2 C21 C3 -124.4(5) . . . . ?
C12 P2 C21 C3 124.6(5) . . . . ?
C35 P2 C21 C31 -175.2(4) . . . . ?
C45 P2 C21 C31 59.1(5) . . . . ?
C12 P2 C21 C31 -51.9(5) . . . . ?
C60 C10 C24 C37 0.1(13) . . . . ?
C46 C11 C25 C47 1.5(8) . . . . ?
P4 C11 C25 C47 -178.8(5) . . . . ?
C54 C22 C26 C2 -0.5(12) . . . . ?
C47 C15 C28 C46 0.5(11) . . . . ?
C36 C23 C30 C18 -1.3(9) . . . . ?
C36 C23 C30 P5 -176.2(5) . . . . ?
C49 C18 C30 C23 1.5(9) . . . . ?
C49 C18 C30 P5 176.2(5) . . . . ?
C42 P5 C30 C23 120.7(5) . . . . ?
C12 P5 C30 C23 -131.7(5) . . . . ?
Ag1 P5 C30 C23 -10.1(5) . . . . ?
C42 P5 C30 C18 -54.1(5) . . . . ?
C12 P5 C30 C18 53.4(5) . . . . ?
Ag1 P5 C30 C18 175.1(4) . . . . ?
C3 C21 C31 C32 1.0(9) . . . . ?
P2 C21 C31 C32 177.7(5) . . . . ?
C21 C31 C32 C33 -1.1(10) . . . . ?
C31 C32 C33 C5 0.0(12) . . . . ?
C63 C29 C34 C39 0.4(13) . . . . ?
C21 P2 C35 P3 -170.9(3) . . . . ?
C45 P2 C35 P3 -50.0(4) . . . . ?
C12 P2 C35 P3 70.8(4) . . . . ?
C14 P3 C35 P2 164.8(3) . . . . ?
C13 P3 C35 P2 45.6(4) . . . . ?
C41 P3 C35 P2 -76.4(4) . . . . ?
C30 C23 C36 C38 1.6(10) . . . . ?
C10 C24 C37 C45 -0.9(12) . . . . ?
C23 C36 C38 C49 -2.0(12) . . . . ?
C29 C34 C39 C43 -1.0(14) . . . . ?
C50 C17 C40 C58 0.9(11) . . . . ?
P4 C17 C40 C58 -175.0(6) . . . . ?
C35 P3 C41 P4 -54.3(3) . . . . ?
C14 P3 C41 P4 65.3(3) . . . . ?
C13 P3 C41 P4 179.3(2) . . . . ?
C11 P4 C41 P3 -87.0(3) . . . . ?
C17 P4 C41 P3 164.6(3) . . . . ?
Ag1 P4 C41 P3 40.8(3) . . . . ?
C30 P5 C42 C63 93.6(5) . . . . ?
C12 P5 C42 C63 -15.1(6) . . . . ?
Ag1 P5 C42 C63 -128.5(5) . . . . ?
C30 P5 C42 C43 -84.9(5) . . . . ?
C12 P5 C42 C43 166.3(5) . . . . ?
Ag1 P5 C42 C43 53.0(5) . . . . ?
C63 C42 C43 C39 -2.3(10) . . . . ?
P5 C42 C43 C39 176.3(6) . . . . ?
C34 C39 C43 C42 1.9(13) . . . . ?
C24 C37 C45 C6 1.0(10) . . . . ?
C24 C37 C45 P2 178.3(5) . . . . ?
C35 P2 C45 C6 85.9(5) . . . . ?
C21 P2 C45 C6 -153.0(5) . . . . ?
C12 P2 C45 C6 -40.3(5) . . . . ?
C35 P2 C45 C37 -91.4(5) . . . . ?
C21 P2 C45 C37 29.8(5) . . . . ?
C12 P2 C45 C37 142.4(5) . . . . ?
C15 C28 C46 C11 -0.3(10) . . . . ?
C25 C11 C46 C28 -0.7(9) . . . . ?
P4 C11 C46 C28 179.6(5) . . . . ?
C28 C15 C47 C25 0.3(11) . . . . ?
C11 C25 C47 C15 -1.3(10) . . . . ?
C30 C18 C49 C38 -1.8(11) . . . . ?
C36 C38 C49 C18 2.2(12) . . . . ?
C40 C17 C50 C20 -1.1(9) . . . . ?
P4 C17 C50 C20 175.0(5) . . . . ?
C57 C20 C50 C17 1.3(10) . . . . ?
C7 C13 C51 C4 0.9(10) . . . . ?
P3 C13 C51 C4 -176.3(6) . . . . ?
C14 C9 C54 C22 1.6(10) . . . . ?
C26 C22 C54 C9 -1.2(11) . . . . ?
C50 C20 C57 C58 -1.2(11) . . . . ?
C17 C40 C58 C57 -0.8(13) . . . . ?
C20 C57 C58 C40 1.0(13) . . . . ?
O2 C1 O1 Ag1 12.3(8) . . . . ?
C2A C1 O1 Ag1 -165.3(6) . . . . ?
C24 C10 C60 C6 0.5(12) . . . . ?
C43 C42 C63 C29 1.8(10) . . . . ?
P5 C42 C63 C29 -176.7(5) . . . . ?
C34 C29 C63 C42 -0.9(12) . . . . ?
C22 C26 C2 C14 1.8(12) . . . . ?
C9 C14 C2 C26 -1.4(10) . . . . ?
P3 C14 C2 C26 175.5(6) . . . . ?
C37 C45 C6 C60 -0.5(9) . . . . ?
P2 C45 C6 C60 -177.6(5) . . . . ?
C10 C60 C6 C45 -0.3(10) . . . . ?
C31 C21 C3 C5 0.1(11) . . . . ?
P2 C21 C3 C5 -176.3(6) . . . . ?
C8 C16 C4 C51 1.7(14) . . . . ?
C13 C51 C4 C16 -1.6(13) . . . . ?
C32 C33 C5 C3 1.2(14) . . . . ?
C21 C3 C5 C33 -1.3(13) . . . . ?

_refine_diff_density_max         1.739
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.097



####################################################################### 
# 
# 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_p21_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2172300'
loop_
_audit_author_name
_audit_author_address
'Leon Maser'
;MLU Halle Wittenberg
Germany
;
_audit_update_record             
;
2022-10-17 deposited with the CCDC.	2022-10-24 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         'C51 H45 Ag Cl P4, C H2 Cl2, C2 H3 O2, C H4 O'
_chemical_formula_sum            'C55 H54 Ag Cl3 O3 P4'
_chemical_formula_weight         1101.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.571(2)
_cell_length_b                   18.782(4)
_cell_length_c                   13.122(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.91(3)
_cell_angle_gamma                90
_cell_volume                     2586.4(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    519
_cell_measurement_theta_min      1.98
_cell_measurement_theta_max      24.55

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_F_000             1132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    0.711
_shelx_estimated_absorpt_T_min   0.794
_shelx_estimated_absorpt_T_max   0.837
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Stoe IPDS2T'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36829
_diffrn_reflns_av_unetI/netI     0.0716
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.711
_diffrn_reflns_theta_max         26.716
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10914
_reflns_number_gt                9198
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3845 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.036(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10914
_refine_ls_number_parameters     599
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0748
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_restrained_S_all      0.923
_refine_ls_shift/su_max          0.000
_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
Ag01 Ag 0.20948(3) 0.51508(2) 0.49312(3) 0.03215(9) Uani 1 1 d . . . . .
P002 P 0.51536(12) 0.57416(6) 0.64574(10) 0.0272(3) Uani 1 1 d . . . . .
P003 P 0.30228(10) 0.51737(9) 0.69894(9) 0.0298(2) Uani 1 1 d . . . . .
P004 P 0.46960(12) 0.48568(6) 0.43218(10) 0.0273(2) Uani 1 1 d . . . . .
P05 P 0.25020(12) 0.39851(6) 0.43135(10) 0.0294(3) Uani 1 1 d . . . . .
Cl06 Cl 0.07283(13) 0.60852(6) 0.37177(11) 0.0405(3) Uani 1 1 d . . . . .
Cl07 Cl 0.6682(2) 0.61820(11) 1.1049(2) 0.0783(6) Uani 1 1 d . . . . .
Cl08 Cl 0.8797(2) 0.64456(9) 1.04620(17) 0.0812(6) Uani 1 1 d . . . . .
O2 O 0.6032(3) 0.37051(18) 0.7167(3) 0.0397(8) Uani 1 1 d . . . . .
O00A O 0.6696(4) 0.4462(2) 0.9887(3) 0.0539(10) Uani 1 1 d . . . . .
H00E H 0.6816 0.4124 0.9523 0.081 Uiso 1 1 calc R U . . .
C00B C 0.4747(4) 0.5165(3) 0.7359(3) 0.0309(8) Uani 1 1 d . . . . .
H00A H 0.5217 0.5321 0.8149 0.037 Uiso 1 1 calc R U . . .
H00B H 0.5016 0.4673 0.7298 0.037 Uiso 1 1 calc R U . . .
O1 O 0.7094(5) 0.3322(2) 0.8910(3) 0.0657(12) Uani 1 1 d . . . . .
C00D C 0.6868(5) 0.5737(2) 0.7037(4) 0.0293(10) Uani 1 1 d . . . . .
C00E C 0.3763(4) 0.5009(2) 0.2843(3) 0.0275(11) Uani 1 1 d . . . . .
C00F C 0.2824(5) 0.5526(3) 0.2428(4) 0.0349(11) Uani 1 1 d . . . . .
H00F H 0.2687 0.5843 0.2931 0.042 Uiso 1 1 calc R U . . .
C00G C 0.3295(6) 0.7659(3) 0.5973(5) 0.0393(13) Uani 1 1 d . . . . .
H00G H 0.2619 0.7903 0.5391 0.047 Uiso 1 1 calc R U . . .
C00H C 0.2464(6) 0.7089(3) 0.8946(6) 0.0473(17) Uani 1 1 d . . . . .
H00H H 0.2349 0.7487 0.9340 0.057 Uiso 1 1 calc R U . . .
C00I C 0.2791(6) 0.4399(3) 0.7715(4) 0.0315(12) Uani 1 1 d . . . . .
C00J C 0.6333(4) 0.4746(2) 0.4536(4) 0.0285(10) Uani 1 1 d . . . . .
C00K C 0.3301(6) 0.6556(3) 0.9523(5) 0.0470(14) Uani 1 1 d . . . . .
H00K H 0.3755 0.6584 1.0316 0.056 Uiso 1 1 calc R U . . .
C00L C 0.7440(5) 0.6184(3) 0.6526(4) 0.0364(11) Uani 1 1 d . . . . .
H00L H 0.6925 0.6462 0.5893 0.044 Uiso 1 1 calc R U . . .
C00M C 0.1680(5) 0.3705(3) 0.2853(4) 0.0337(11) Uani 1 1 d . . . . .
C00N C 0.9503(5) 0.5815(3) 0.7859(4) 0.0362(11) Uani 1 1 d . . . . .
H00N H 1.0405 0.5856 0.8165 0.043 Uiso 1 1 calc R U . . .
C00O C 0.8752(5) 0.6219(3) 0.6944(4) 0.0396(12) Uani 1 1 d . . . . .
H00O H 0.9137 0.6523 0.6598 0.047 Uiso 1 1 calc R U . . .
C00P C 0.3485(6) 0.5971(3) 0.8940(5) 0.0399(12) Uani 1 1 d . . . . .
H00P H 0.4061 0.5604 0.9340 0.048 Uiso 1 1 calc R U . . .
C00Q C 0.3897(5) 0.7968(3) 0.7008(5) 0.0409(12) Uani 1 1 d . . . . .
H00Q H 0.3624 0.8422 0.7139 0.049 Uiso 1 1 calc R U . . .
C00R C 0.4212(5) 0.4000(2) 0.4634(4) 0.0300(10) Uani 1 1 d . . . . .
H00C H 0.4714 0.3889 0.5439 0.036 Uiso 1 1 calc R U . . .
H00D H 0.4395 0.3628 0.4187 0.036 Uiso 1 1 calc R U . . .
C00S C 0.1966(5) 0.6465(3) 0.7198(5) 0.0385(12) Uani 1 1 d . . . . .
H00S H 0.1502 0.6438 0.6406 0.046 Uiso 1 1 calc R U . . .
C00T C 0.1635(5) 0.4339(3) 0.7792(4) 0.0362(11) Uani 1 1 d . . . . .
H00T H 0.1023 0.4710 0.7507 0.043 Uiso 1 1 calc R U . . .
C00U C 0.8092(5) 0.5066(3) 0.4100(4) 0.0434(12) Uani 1 1 d . . . . .
H00U H 0.8420 0.5326 0.3659 0.052 Uiso 1 1 calc R U . . .
C00V C 0.7623(5) 0.5315(2) 0.7934(4) 0.0354(12) Uani 1 1 d . . . . .
H00V H 0.7240 0.5005 0.8276 0.042 Uiso 1 1 calc R U . . .
C00W C 0.2281(4) 0.5113(4) 0.0555(4) 0.0385(10) Uani 1 1 d . . . . .
H00W H 0.1771 0.5152 -0.0230 0.046 Uiso 1 1 calc R U . . .
C00X C 0.3670(5) 0.6984(2) 0.5764(4) 0.0347(11) Uani 1 1 d . . . . .
H00X H 0.3243 0.6766 0.5049 0.042 Uiso 1 1 calc R U . . .
C00Y C 0.1877(6) 0.2030(3) 0.6122(5) 0.0473(14) Uani 1 1 d . . . . .
H00Y H 0.1721 0.1627 0.6484 0.057 Uiso 1 1 calc R U . . .
C00Z C 0.3203(5) 0.4592(3) 0.0957(4) 0.0378(12) Uani 1 1 d . . . . .
H00Z H 0.3320 0.4270 0.0450 0.045 Uiso 1 1 calc R U . . .
C010 C 0.2335(5) 0.3199(2) 0.5054(4) 0.0323(11) Uani 1 1 d . . . . .
C011 C 0.2091(5) 0.5582(3) 0.1292(4) 0.0387(12) Uani 1 1 d . . . . .
H011 H 0.1454 0.5940 0.1009 0.046 Uiso 1 1 calc R U . . .
C012 C 0.3678(6) 0.3844(3) 0.8141(5) 0.0408(12) Uani 1 1 d . . . . .
H012 H 0.4483 0.3878 0.8111 0.049 Uiso 1 1 calc R U . . .
C013 C 0.8427(5) 0.4277(3) 0.5636(4) 0.0383(12) Uani 1 1 d . . . . .
H013 H 0.8989 0.3995 0.6243 0.046 Uiso 1 1 calc R U . . .
C014 C 0.7149(5) 0.4321(2) 0.5427(4) 0.0328(10) Uani 1 1 d . . . . .
H014 H 0.6832 0.4068 0.5882 0.039 Uiso 1 1 calc R U . . .
C015 C 0.3953(5) 0.4539(3) 0.2091(4) 0.0351(11) Uani 1 1 d . . . . .
H015 H 0.4598 0.4185 0.2367 0.042 Uiso 1 1 calc R U . . .
C016 C 0.3335(6) 0.2741(3) 0.5688(5) 0.0387(13) Uani 1 1 d . . . . .
H016 H 0.4171 0.2828 0.5750 0.046 Uiso 1 1 calc R U . . .
C017 C 0.5295(5) 0.6961(3) 0.7674(4) 0.0362(11) Uani 1 1 d . . . . .
H017 H 0.5982 0.6724 0.8256 0.043 Uiso 1 1 calc R U . . .
C1 C 0.6700(6) 0.3263(3) 0.7858(5) 0.0443(13) Uani 1 1 d . . . . .
C019 C 0.1792(6) 0.7046(3) 0.7794(6) 0.0454(14) Uani 1 1 d . . . . .
H019 H 0.1208 0.7412 0.7401 0.054 Uiso 1 1 calc R U . . .
C01A C 0.8935(5) 0.5344(3) 0.8335(4) 0.0415(13) Uani 1 1 d . . . . .
H01A H 0.9452 0.5042 0.8936 0.050 Uiso 1 1 calc R U . . .
C01B C 0.6813(5) 0.5114(3) 0.3875(4) 0.0376(10) Uani 1 1 d . . . . .
H01B H 0.6260 0.5400 0.3267 0.045 Uiso 1 1 calc R U . . .
C01C C 0.0639(5) 0.4090(3) 0.2121(4) 0.0422(12) Uani 1 1 d . . . . .
H01C H 0.0412 0.4523 0.2363 0.051 Uiso 1 1 calc R U . . .
C01D C 0.2003(6) 0.3070(3) 0.2483(5) 0.0452(13) Uani 1 1 d . . . . .
H01D H 0.2711 0.2799 0.2976 0.054 Uiso 1 1 calc R U . . .
C01E C 0.2824(6) 0.5930(3) 0.7780(5) 0.0328(13) Uani 1 1 d . . . . .
C01F C 0.3104(6) 0.2162(3) 0.6221(5) 0.0504(15) Uani 1 1 d . . . . .
H01F H 0.3783 0.1853 0.6656 0.060 Uiso 1 1 calc R U . . .
C01G C 0.4677(5) 0.6641(2) 0.6621(4) 0.0309(10) Uani 1 1 d . . . . .
C01H C 0.2230(7) 0.3199(3) 0.8677(5) 0.0438(15) Uani 1 1 d . . . . .
H01H H 0.2032 0.2790 0.9000 0.053 Uiso 1 1 calc R U . . .
C01I C 0.3382(6) 0.3241(3) 0.8609(5) 0.0451(13) Uani 1 1 d . . . . .
H01I H 0.3976 0.2861 0.8880 0.054 Uiso 1 1 calc R U . . .
C01J C 0.4904(5) 0.7629(3) 0.7870(5) 0.0416(12) Uani 1 1 d . . . . .
H01J H 0.5321 0.7849 0.8585 0.050 Uiso 1 1 calc R U . . .
C01K C 0.1295(7) 0.2838(3) 0.1401(5) 0.0558(16) Uani 1 1 d . . . . .
H01K H 0.1522 0.2409 0.1146 0.067 Uiso 1 1 calc R U . . .
C01L C 0.8889(5) 0.4639(3) 0.4968(5) 0.0394(12) Uani 1 1 d . . . . .
H01L H 0.9761 0.4594 0.5108 0.047 Uiso 1 1 calc R U . . .
C01M C 0.4379(5) 0.5539(2) 0.5046(4) 0.0295(10) Uani 1 1 d . . . . .
C01N C 0.0261(7) 0.3224(3) 0.0690(5) 0.0569(17) Uani 1 1 d . . . . .
H01N H -0.0235 0.3060 -0.0053 0.068 Uiso 1 1 calc R U . . .
C01O C 0.0896(6) 0.2476(3) 0.5509(5) 0.0482(14) Uani 1 1 d . . . . .
H01O H 0.0061 0.2383 0.5444 0.058 Uiso 1 1 calc R U . . .
C01P C 0.1362(6) 0.3746(3) 0.8278(4) 0.0434(13) Uani 1 1 d . . . . .
H01P H 0.0573 0.3717 0.8337 0.052 Uiso 1 1 calc R U . . .
C01Q C -0.0055(6) 0.3854(3) 0.1063(5) 0.0540(15) Uani 1 1 d . . . . .
H01Q H -0.0766 0.4123 0.0570 0.065 Uiso 1 1 calc R U . . .
C01R C 0.1123(6) 0.3062(3) 0.4983(5) 0.0433(13) Uani 1 1 d . . . . .
H01R H 0.0441 0.3374 0.4568 0.052 Uiso 1 1 calc R U . . .
C01S C 0.6565(8) 0.4187(4) 1.0850(6) 0.068(2) Uani 1 1 d . . . . .
H01E H 0.5901 0.3820 1.0613 0.102 Uiso 1 1 calc R U . . .
H01G H 0.6328 0.4574 1.1226 0.102 Uiso 1 1 calc R U . . .
H01S H 0.7376 0.3979 1.1371 0.102 Uiso 1 1 calc R U . . .
C2 C 0.7108(8) 0.2591(4) 0.7439(7) 0.077(2) Uani 1 1 d . . . . .
H2A H 0.6646 0.2561 0.6620 0.116 Uiso 1 1 calc R U . . .
H2B H 0.6912 0.2172 0.7783 0.116 Uiso 1 1 calc R U . . .
H2C H 0.8026 0.2609 0.7647 0.116 Uiso 1 1 calc R U . . .
C01U C 0.8154(7) 0.5855(3) 1.1124(5) 0.0551(16) Uani 1 1 d . . . . .
H01T H 0.8761 0.5796 1.1921 0.066 Uiso 1 1 calc R U . . .
H01U H 0.8021 0.5383 1.0755 0.066 Uiso 1 1 calc R U . . .
H01M H 0.4173 0.5927 0.4594 0.044(16) Uiso 1 1 d R . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag01 P05 2.4483(13) . ?
Ag01 Cl06 2.4484(14) . ?
Ag01 P003 2.4506(13) . ?
Ag01 C01M 2.684(5) . ?
P002 C01M 1.726(5) . ?
P002 C00D 1.801(5) . ?
P002 C00B 1.806(5) . ?
P002 C01G 1.817(5) . ?
P003 C00I 1.819(5) . ?
P003 C01E 1.829(5) . ?
P003 C00B 1.844(4) . ?
P004 C01M 1.724(4) . ?
P004 C00E 1.802(4) . ?
P004 C00J 1.806(5) . ?
P004 C00R 1.807(4) . ?
P05 C00M 1.821(5) . ?
P05 C010 1.822(5) . ?
P05 C00R 1.842(5) . ?
Cl07 C01U 1.775(7) . ?
Cl08 C01U 1.755(6) . ?
O2 C1 1.232(6) . ?
O00A C01S 1.431(7) . ?
O00A H00E 0.8400 . ?
C00B H00A 0.9900 . ?
C00B H00B 0.9900 . ?
O1 C1 1.264(7) . ?
C00D C00V 1.381(6) . ?
C00D C00L 1.402(6) . ?
C00E C00F 1.386(6) . ?
C00E C015 1.409(6) . ?
C00F C011 1.374(7) . ?
C00F H00F 0.9500 . ?
C00G C00Q 1.367(8) . ?
C00G C00X 1.404(7) . ?
C00G H00G 0.9500 . ?
C00H C00K 1.377(9) . ?
C00H C019 1.380(9) . ?
C00H H00H 0.9500 . ?
C00I C00T 1.388(7) . ?
C00I C012 1.404(8) . ?
C00J C01B 1.396(7) . ?
C00J C014 1.401(7) . ?
C00K C00P 1.405(7) . ?
C00K H00K 0.9500 . ?
C00L C00O 1.381(7) . ?
C00L H00L 0.9500 . ?
C00M C01C 1.387(7) . ?
C00M C01D 1.396(7) . ?
C00N C00O 1.376(7) . ?
C00N C01A 1.396(7) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00P C01E 1.388(8) . ?
C00P H00P 0.9500 . ?
C00Q C01J 1.391(8) . ?
C00Q H00Q 0.9500 . ?
C00R H00C 0.9900 . ?
C00R H00D 0.9900 . ?
C00S C01E 1.393(8) . ?
C00S C019 1.405(7) . ?
C00S H00S 0.9500 . ?
C00T C01P 1.385(7) . ?
C00T H00T 0.9500 . ?
C00U C01L 1.381(8) . ?
C00U C01B 1.384(7) . ?
C00U H00U 0.9500 . ?
C00V C01A 1.384(7) . ?
C00V H00V 0.9500 . ?
C00W C00Z 1.378(8) . ?
C00W C011 1.392(7) . ?
C00W H00W 0.9500 . ?
C00X C01G 1.391(7) . ?
C00X H00X 0.9500 . ?
C00Y C01O 1.367(8) . ?
C00Y C01F 1.392(9) . ?
C00Y H00Y 0.9500 . ?
C00Z C015 1.375(7) . ?
C00Z H00Z 0.9500 . ?
C010 C01R 1.390(7) . ?
C010 C016 1.401(7) . ?
C011 H011 0.9500 . ?
C012 C01I 1.397(7) . ?
C012 H012 0.9500 . ?
C013 C01L 1.382(7) . ?
C013 C014 1.388(7) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C016 C01F 1.379(7) . ?
C016 H016 0.9500 . ?
C017 C01J 1.394(7) . ?
C017 C01G 1.396(7) . ?
C017 H017 0.9500 . ?
C1 C2 1.528(9) . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01B H01B 0.9500 . ?
C01C C01Q 1.351(8) . ?
C01C H01C 0.9500 . ?
C01D C01K 1.377(8) . ?
C01D H01D 0.9500 . ?
C01F H01F 0.9500 . ?
C01H C01I 1.375(8) . ?
C01H C01P 1.377(8) . ?
C01H H01H 0.9500 . ?
C01I H01I 0.9500 . ?
C01J H01J 0.9500 . ?
C01K C01N 1.373(9) . ?
C01K H01K 0.9500 . ?
C01L H01L 0.9500 . ?
C01M H01M 0.9065 . ?
C01N C01Q 1.389(9) . ?
C01N H01N 0.9500 . ?
C01O C01R 1.381(7) . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01Q H01Q 0.9500 . ?
C01R H01R 0.9500 . ?
C01S H01E 0.9800 . ?
C01S H01G 0.9800 . ?
C01S H01S 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C01U H01T 0.9900 . ?
C01U H01U 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P05 Ag01 Cl06 125.97(4) . . ?
P05 Ag01 P003 108.93(5) . . ?
Cl06 Ag01 P003 124.56(5) . . ?
P05 Ag01 C01M 86.50(10) . . ?
Cl06 Ag01 C01M 101.12(10) . . ?
P003 Ag01 C01M 88.25(10) . . ?
C01M P002 C00D 115.7(2) . . ?
C01M P002 C00B 114.2(2) . . ?
C00D P002 C00B 105.3(2) . . ?
C01M P002 C01G 106.6(2) . . ?
C00D P002 C01G 106.9(2) . . ?
C00B P002 C01G 107.7(2) . . ?
C00I P003 C01E 104.04(17) . . ?
C00I P003 C00B 103.7(3) . . ?
C01E P003 C00B 103.8(3) . . ?
C00I P003 Ag01 118.03(18) . . ?
C01E P003 Ag01 122.49(19) . . ?
C00B P003 Ag01 102.30(13) . . ?
C01M P004 C00E 107.8(2) . . ?
C01M P004 C00J 116.9(2) . . ?
C00E P004 C00J 107.4(2) . . ?
C01M P004 C00R 112.3(2) . . ?
C00E P004 C00R 106.5(2) . . ?
C00J P004 C00R 105.4(2) . . ?
C00M P05 C010 101.6(2) . . ?
C00M P05 C00R 106.2(2) . . ?
C010 P05 C00R 103.6(2) . . ?
C00M P05 Ag01 121.25(17) . . ?
C010 P05 Ag01 117.99(15) . . ?
C00R P05 Ag01 104.43(14) . . ?
C01S O00A H00E 109.5 . . ?
P002 C00B P003 112.0(3) . . ?
P002 C00B H00A 109.2 . . ?
P003 C00B H00A 109.2 . . ?
P002 C00B H00B 109.2 . . ?
P003 C00B H00B 109.2 . . ?
H00A C00B H00B 107.9 . . ?
C00V C00D C00L 119.6(4) . . ?
C00V C00D P002 123.5(4) . . ?
C00L C00D P002 116.9(4) . . ?
C00F C00E C015 119.4(4) . . ?
C00F C00E P004 123.3(3) . . ?
C015 C00E P004 117.1(3) . . ?
C011 C00F C00E 120.2(4) . . ?
C011 C00F H00F 119.9 . . ?
C00E C00F H00F 119.9 . . ?
C00Q C00G C00X 120.5(5) . . ?
C00Q C00G H00G 119.8 . . ?
C00X C00G H00G 119.8 . . ?
C00K C00H C019 120.1(5) . . ?
C00K C00H H00H 120.0 . . ?
C019 C00H H00H 120.0 . . ?
C00T C00I C012 118.4(5) . . ?
C00T C00I P003 117.5(4) . . ?
C012 C00I P003 124.0(4) . . ?
C01B C00J C014 119.8(4) . . ?
C01B C00J P004 120.8(4) . . ?
C014 C00J P004 119.4(3) . . ?
C00H C00K C00P 120.1(6) . . ?
C00H C00K H00K 119.9 . . ?
C00P C00K H00K 119.9 . . ?
C00O C00L C00D 120.0(5) . . ?
C00O C00L H00L 120.0 . . ?
C00D C00L H00L 120.0 . . ?
C01C C00M C01D 119.1(5) . . ?
C01C C00M P05 119.6(4) . . ?
C01D C00M P05 121.0(4) . . ?
C00O C00N C01A 119.7(5) . . ?
C00O C00N H00N 120.1 . . ?
C01A C00N H00N 120.1 . . ?
C00N C00O C00L 120.3(5) . . ?
C00N C00O H00O 119.8 . . ?
C00L C00O H00O 119.8 . . ?
C01E C00P C00K 120.0(5) . . ?
C01E C00P H00P 120.0 . . ?
C00K C00P H00P 120.0 . . ?
C00G C00Q C01J 121.0(5) . . ?
C00G C00Q H00Q 119.5 . . ?
C01J C00Q H00Q 119.5 . . ?
P004 C00R P05 111.5(2) . . ?
P004 C00R H00C 109.3 . . ?
P05 C00R H00C 109.3 . . ?
P004 C00R H00D 109.3 . . ?
P05 C00R H00D 109.3 . . ?
H00C C00R H00D 108.0 . . ?
C01E C00S C019 119.5(5) . . ?
C01E C00S H00S 120.3 . . ?
C019 C00S H00S 120.3 . . ?
C01P C00T C00I 120.8(5) . . ?
C01P C00T H00T 119.6 . . ?
C00I C00T H00T 119.6 . . ?
C01L C00U C01B 119.8(5) . . ?
C01L C00U H00U 120.1 . . ?
C01B C00U H00U 120.1 . . ?
C00D C00V C01A 120.0(4) . . ?
C00D C00V H00V 120.0 . . ?
C01A C00V H00V 120.0 . . ?
C00Z C00W C011 120.4(4) . . ?
C00Z C00W H00W 119.8 . . ?
C011 C00W H00W 119.8 . . ?
C01G C00X C00G 118.9(5) . . ?
C01G C00X H00X 120.5 . . ?
C00G C00X H00X 120.5 . . ?
C01O C00Y C01F 120.5(5) . . ?
C01O C00Y H00Y 119.8 . . ?
C01F C00Y H00Y 119.8 . . ?
C015 C00Z C00W 120.0(5) . . ?
C015 C00Z H00Z 120.0 . . ?
C00W C00Z H00Z 120.0 . . ?
C01R C010 C016 118.9(5) . . ?
C01R C010 P05 116.5(4) . . ?
C016 C010 P05 124.6(4) . . ?
C00F C011 C00W 119.9(5) . . ?
C00F C011 H011 120.0 . . ?
C00W C011 H011 120.0 . . ?
C01I C012 C00I 120.2(5) . . ?
C01I C012 H012 119.9 . . ?
C00I C012 H012 119.9 . . ?
C01L C013 C014 120.6(5) . . ?
C01L C013 H013 119.7 . . ?
C014 C013 H013 119.7 . . ?
C013 C014 C00J 119.1(4) . . ?
C013 C014 H014 120.4 . . ?
C00J C014 H014 120.4 . . ?
C00Z C015 C00E 120.0(5) . . ?
C00Z C015 H015 120.0 . . ?
C00E C015 H015 120.0 . . ?
C01F C016 C010 119.8(5) . . ?
C01F C016 H016 120.1 . . ?
C010 C016 H016 120.1 . . ?
C01J C017 C01G 120.0(5) . . ?
C01J C017 H017 120.0 . . ?
C01G C017 H017 120.0 . . ?
O2 C1 O1 124.8(5) . . ?
O2 C1 C2 119.0(5) . . ?
O1 C1 C2 116.1(6) . . ?
C00H C019 C00S 120.5(6) . . ?
C00H C019 H019 119.7 . . ?
C00S C019 H019 119.7 . . ?
C00V C01A C00N 120.2(5) . . ?
C00V C01A H01A 119.9 . . ?
C00N C01A H01A 119.9 . . ?
C00U C01B C00J 120.2(5) . . ?
C00U C01B H01B 119.9 . . ?
C00J C01B H01B 119.9 . . ?
C01Q C01C C00M 120.5(5) . . ?
C01Q C01C H01C 119.8 . . ?
C00M C01C H01C 119.8 . . ?
C01K C01D C00M 120.0(6) . . ?
C01K C01D H01D 120.0 . . ?
C00M C01D H01D 120.0 . . ?
C00P C01E C00S 119.8(5) . . ?
C00P C01E P003 121.5(4) . . ?
C00S C01E P003 118.7(4) . . ?
C016 C01F C00Y 120.1(6) . . ?
C016 C01F H01F 120.0 . . ?
C00Y C01F H01F 120.0 . . ?
C00X C01G C017 120.3(4) . . ?
C00X C01G P002 121.9(4) . . ?
C017 C01G P002 117.6(4) . . ?
C01I C01H C01P 120.3(5) . . ?
C01I C01H H01H 119.9 . . ?
C01P C01H H01H 119.9 . . ?
C01H C01I C012 119.9(5) . . ?
C01H C01I H01I 120.0 . . ?
C012 C01I H01I 120.0 . . ?
C00Q C01J C017 119.2(5) . . ?
C00Q C01J H01J 120.4 . . ?
C017 C01J H01J 120.4 . . ?
C01N C01K C01D 120.2(6) . . ?
C01N C01K H01K 119.9 . . ?
C01D C01K H01K 119.9 . . ?
C00U C01L C013 120.4(5) . . ?
C00U C01L H01L 119.8 . . ?
C013 C01L H01L 119.8 . . ?
P004 C01M P002 128.4(3) . . ?
P004 C01M Ag01 101.6(2) . . ?
P002 C01M Ag01 100.03(19) . . ?
P004 C01M H01M 107.2 . . ?
P002 C01M H01M 113.5 . . ?
Ag01 C01M H01M 101.5 . . ?
C01K C01N C01Q 119.6(6) . . ?
C01K C01N H01N 120.2 . . ?
C01Q C01N H01N 120.2 . . ?
C00Y C01O C01R 119.8(5) . . ?
C00Y C01O H01O 120.1 . . ?
C01R C01O H01O 120.1 . . ?
C01H C01P C00T 120.3(5) . . ?
C01H C01P H01P 119.9 . . ?
C00T C01P H01P 119.9 . . ?
C01C C01Q C01N 120.7(6) . . ?
C01C C01Q H01Q 119.6 . . ?
C01N C01Q H01Q 119.6 . . ?
C01O C01R C010 120.9(5) . . ?
C01O C01R H01R 119.6 . . ?
C010 C01R H01R 119.6 . . ?
O00A C01S H01E 109.5 . . ?
O00A C01S H01G 109.5 . . ?
H01E C01S H01G 109.5 . . ?
O00A C01S H01S 109.5 . . ?
H01E C01S H01S 109.5 . . ?
H01G C01S H01S 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Cl08 C01U Cl07 110.5(3) . . ?
Cl08 C01U H01T 109.5 . . ?
Cl07 C01U H01T 109.5 . . ?
Cl08 C01U H01U 109.5 . . ?
Cl07 C01U H01U 109.5 . . ?
H01T C01U H01U 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C01M P002 C00B P003 -57.9(4) . . . . ?
C00D P002 C00B P003 174.0(3) . . . . ?
C01G P002 C00B P003 60.2(3) . . . . ?
C00I P003 C00B P002 164.9(3) . . . . ?
C01E P003 C00B P002 -86.6(3) . . . . ?
Ag01 P003 C00B P002 41.6(3) . . . . ?
C01M P002 C00D C00V -122.5(4) . . . . ?
C00B P002 C00D C00V 4.6(5) . . . . ?
C01G P002 C00D C00V 118.9(4) . . . . ?
C01M P002 C00D C00L 56.7(4) . . . . ?
C00B P002 C00D C00L -176.1(4) . . . . ?
C01G P002 C00D C00L -61.8(4) . . . . ?
C01M P004 C00E C00F -9.4(5) . . . . ?
C00J P004 C00E C00F -136.2(4) . . . . ?
C00R P004 C00E C00F 111.3(4) . . . . ?
C01M P004 C00E C015 175.4(4) . . . . ?
C00J P004 C00E C015 48.6(4) . . . . ?
C00R P004 C00E C015 -64.0(4) . . . . ?
C015 C00E C00F C011 -0.4(7) . . . . ?
P004 C00E C00F C011 -175.6(4) . . . . ?
C01E P003 C00I C00T 58.8(4) . . . . ?
C00B P003 C00I C00T 167.1(4) . . . . ?
Ag01 P003 C00I C00T -80.7(4) . . . . ?
C01E P003 C00I C012 -124.9(5) . . . . ?
C00B P003 C00I C012 -16.7(5) . . . . ?
Ag01 P003 C00I C012 95.6(5) . . . . ?
C01M P004 C00J C01B -88.1(4) . . . . ?
C00E P004 C00J C01B 33.1(4) . . . . ?
C00R P004 C00J C01B 146.3(4) . . . . ?
C01M P004 C00J C014 87.5(4) . . . . ?
C00E P004 C00J C014 -151.3(4) . . . . ?
C00R P004 C00J C014 -38.0(4) . . . . ?
C019 C00H C00K C00P 0.8(8) . . . . ?
C00V C00D C00L C00O -2.2(7) . . . . ?
P002 C00D C00L C00O 178.5(4) . . . . ?
C010 P05 C00M C01C 120.9(4) . . . . ?
C00R P05 C00M C01C -131.0(4) . . . . ?
Ag01 P05 C00M C01C -12.3(5) . . . . ?
C010 P05 C00M C01D -53.0(5) . . . . ?
C00R P05 C00M C01D 55.0(5) . . . . ?
Ag01 P05 C00M C01D 173.7(4) . . . . ?
C01A C00N C00O C00L 2.9(8) . . . . ?
C00D C00L C00O C00N 0.2(8) . . . . ?
C00H C00K C00P C01E 0.1(8) . . . . ?
C00X C00G C00Q C01J 1.0(8) . . . . ?
C01M P004 C00R P05 57.7(3) . . . . ?
C00E P004 C00R P05 -60.0(3) . . . . ?
C00J P004 C00R P05 -173.9(2) . . . . ?
C00M P05 C00R P004 89.4(3) . . . . ?
C010 P05 C00R P004 -164.0(2) . . . . ?
Ag01 P05 C00R P004 -39.8(3) . . . . ?
C012 C00I C00T C01P 0.0(7) . . . . ?
P003 C00I C00T C01P 176.5(4) . . . . ?
C00L C00D C00V C01A 1.0(7) . . . . ?
P002 C00D C00V C01A -179.7(4) . . . . ?
C00Q C00G C00X C01G -1.1(8) . . . . ?
C011 C00W C00Z C015 -0.8(8) . . . . ?
C00M P05 C010 C01R -71.4(4) . . . . ?
C00R P05 C010 C01R 178.5(4) . . . . ?
Ag01 P05 C010 C01R 63.7(4) . . . . ?
C00M P05 C010 C016 109.4(4) . . . . ?
C00R P05 C010 C016 -0.7(5) . . . . ?
Ag01 P05 C010 C016 -115.5(4) . . . . ?
C00E C00F C011 C00W 0.7(7) . . . . ?
C00Z C00W C011 C00F -0.1(8) . . . . ?
C00T C00I C012 C01I 1.3(8) . . . . ?
P003 C00I C012 C01I -174.9(4) . . . . ?
C01L C013 C014 C00J -0.7(7) . . . . ?
C01B C00J C014 C013 0.1(7) . . . . ?
P004 C00J C014 C013 -175.6(4) . . . . ?
C00W C00Z C015 C00E 1.1(8) . . . . ?
C00F C00E C015 C00Z -0.5(7) . . . . ?
P004 C00E C015 C00Z 175.0(4) . . . . ?
C01R C010 C016 C01F 0.4(8) . . . . ?
P05 C010 C016 C01F 179.6(4) . . . . ?
C00K C00H C019 C00S -0.8(8) . . . . ?
C01E C00S C019 C00H 0.1(8) . . . . ?
C00D C00V C01A C00N 2.0(7) . . . . ?
C00O C00N C01A C00V -4.0(7) . . . . ?
C01L C00U C01B C00J 1.4(8) . . . . ?
C014 C00J C01B C00U -0.4(7) . . . . ?
P004 C00J C01B C00U 175.2(4) . . . . ?
C01D C00M C01C C01Q 0.2(8) . . . . ?
P05 C00M C01C C01Q -173.9(4) . . . . ?
C01C C00M C01D C01K 0.3(8) . . . . ?
P05 C00M C01D C01K 174.3(5) . . . . ?
C00K C00P C01E C00S -0.9(8) . . . . ?
C00K C00P C01E P003 -179.4(4) . . . . ?
C019 C00S C01E C00P 0.8(7) . . . . ?
C019 C00S C01E P003 179.4(4) . . . . ?
C00I P003 C01E C00P 50.9(4) . . . . ?
C00B P003 C01E C00P -57.3(5) . . . . ?
Ag01 P003 C01E C00P -171.9(4) . . . . ?
C00I P003 C01E C00S -127.6(5) . . . . ?
C00B P003 C01E C00S 124.1(4) . . . . ?
Ag01 P003 C01E C00S 9.5(5) . . . . ?
C010 C016 C01F C00Y 0.5(9) . . . . ?
C01O C00Y C01F C016 -0.7(9) . . . . ?
C00G C00X C01G C017 0.6(7) . . . . ?
C00G C00X C01G P002 175.6(4) . . . . ?
C01J C017 C01G C00X 0.0(7) . . . . ?
C01J C017 C01G P002 -175.3(4) . . . . ?
C01M P002 C01G C00X 12.2(5) . . . . ?
C00D P002 C01G C00X 136.5(4) . . . . ?
C00B P002 C01G C00X -110.7(4) . . . . ?
C01M P002 C01G C017 -172.6(4) . . . . ?
C00D P002 C01G C017 -48.3(4) . . . . ?
C00B P002 C01G C017 64.4(4) . . . . ?
C01P C01H C01I C012 0.5(9) . . . . ?
C00I C012 C01I C01H -1.6(9) . . . . ?
C00G C00Q C01J C017 -0.5(8) . . . . ?
C01G C017 C01J C00Q 0.0(8) . . . . ?
C00M C01D C01K C01N -0.9(9) . . . . ?
C01B C00U C01L C013 -2.0(8) . . . . ?
C014 C013 C01L C00U 1.7(8) . . . . ?
C00E P004 C01M P002 -170.0(3) . . . . ?
C00J P004 C01M P002 -48.9(4) . . . . ?
C00R P004 C01M P002 73.1(4) . . . . ?
C00E P004 C01M Ag01 77.1(2) . . . . ?
C00J P004 C01M Ag01 -161.82(18) . . . . ?
C00R P004 C01M Ag01 -39.8(3) . . . . ?
C00D P002 C01M P004 45.8(4) . . . . ?
C00B P002 C01M P004 -76.8(4) . . . . ?
C01G P002 C01M P004 164.5(3) . . . . ?
C00D P002 C01M Ag01 159.36(18) . . . . ?
C00B P002 C01M Ag01 36.8(3) . . . . ?
C01G P002 C01M Ag01 -82.0(2) . . . . ?
C01D C01K C01N C01Q 0.9(9) . . . . ?
C01F C00Y C01O C01R 0.0(9) . . . . ?
C01I C01H C01P C00T 0.9(8) . . . . ?
C00I C00T C01P C01H -1.1(8) . . . . ?
C00M C01C C01Q C01N -0.1(9) . . . . ?
C01K C01N C01Q C01C -0.4(9) . . . . ?
C00Y C01O C01R C010 1.0(8) . . . . ?
C016 C010 C01R C01O -1.2(8) . . . . ?
P05 C010 C01R C01O 179.5(4) . . . . ?

_refine_diff_density_max         1.083
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.070



####################################################################### 
# 
# 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_i2t2110
_database_code_depnum_ccdc_archive 'CCDC 2172299'
loop_
_audit_author_name
_audit_author_address
'L. Maser'
;MLU Halle Wittenberg
Germany
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_audit_creation_date             2021-07-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H45 Ag P4, 2(F6 P)'
_chemical_formula_sum            'C51 H45 Ag F12 P6'
_chemical_formula_weight         1179.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3098(7)
_cell_length_b                   13.7462(8)
_cell_length_c                   16.8265(10)
_cell_angle_alpha                87.104(5)
_cell_angle_beta                 79.167(5)
_cell_angle_gamma                64.063(4)
_cell_volume                     2513.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1720
_cell_measurement_temperature    170
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      1.72
_shelx_estimated_absorpt_T_max   0.834
_shelx_estimated_absorpt_T_min   0.770
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_preparation       '[dppm2CH]PF6 + AgPF6 in DCM'
_exptl_crystal_recrystallization_method 'solution in DCM, layered with n-hexane'
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            53058
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.251
_diffrn_reflns_theta_min         1.648
_diffrn_ambient_temperature      170
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11682
_reflns_number_total             13478
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE & Cie, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE & Cie, 2016)'
_computing_data_reduction        'X-Area 1.90 (STOE & Cie, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         13478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0506P)²+1.1856P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0958
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F5A) = Uanis(F6A)
Uanis(F3B) = Uanis(F4A)
Uanis(F4B) = Uanis(F3A)
Uanis(F6B) = Uanis(F5B)
3. Others
 Sof(F3A)=Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(1)
 Sof(F3B)=Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00P(H00P), C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C01A(H01A), C01B(H01B),
 C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G), C01I(H01I),
 C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O),
 C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U),
 C010(H010), C011(H011), C012(H012), C013(H013), C014(H014), C015(H015),
 C016(H016), C017(H017), C018(H018), C019(H019)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag01 Ag 0.52878(2) 0.89614(2) 0.65304(2) 0.03479(5) Uani 1 1 d . . . . .
P002 P 0.53262(4) 0.73813(3) 0.83452(3) 0.02434(8) Uani 1 1 d . . . . .
P003 P 0.62183(4) 0.90610(3) 0.76405(3) 0.02602(9) Uani 1 1 d . . . . .
P004 P 0.46661(4) 0.83203(4) 0.54761(3) 0.02799(9) Uani 1 1 d . . . . .
P005 P 0.40132(4) 0.71905(3) 0.69655(3) 0.02646(9) Uani 1 1 d . . . . .
C00F C 0.54410(15) 0.86331(13) 0.85355(10) 0.0262(3) Uani 1 1 d . . . . .
H00A H 0.584(2) 0.8558(19) 0.8986(15) 0.034(6) Uiso 1 1 d . . . . .
H00B H 0.465(2) 0.9179(19) 0.8658(15) 0.035(6) Uiso 1 1 d . . . . .
C00G C 0.40554(16) 0.73957(14) 0.90897(11) 0.0280(3) Uani 1 1 d . . . . .
C00H C 0.62511(16) 1.02796(14) 0.79756(11) 0.0287(3) Uani 1 1 d . . . . .
C00I C 0.67295(15) 0.62922(14) 0.85627(11) 0.0295(3) Uani 1 1 d . . . . .
C00J C 0.58053(18) 0.78572(15) 0.45455(11) 0.0316(3) Uani 1 1 d . . . . .
C00K C 0.25640(16) 0.83779(14) 0.71664(11) 0.0297(3) Uani 1 1 d . . . . .
C00L C 0.36889(17) 0.60502(14) 0.72560(12) 0.0312(3) Uani 1 1 d . . . . .
C00M C 0.51806(16) 0.72523(14) 0.73585(11) 0.0278(3) Uani 1 1 d . . . . .
H00M H 0.590(2) 0.687(2) 0.7057(15) 0.037(6) Uiso 1 1 d . . . . .
C00N C 0.41536(17) 0.64258(15) 0.94470(12) 0.0332(4) Uani 1 1 d . . . . .
H00N H 0.489744 0.578269 0.932182 0.040 Uiso 1 1 calc R U . . .
C00O C 0.45234(18) 0.70867(14) 0.58682(11) 0.0306(3) Uani 1 1 d . . . . .
H00C H 0.397(2) 0.6940(19) 0.5632(15) 0.037(6) Uiso 1 1 d . . . . .
H00D H 0.528(2) 0.648(2) 0.5740(16) 0.042(6) Uiso 1 1 d . . . . .
C00P C 0.5555(2) 0.83609(16) 0.38148(12) 0.0353(4) Uani 1 1 d . . . . .
H00P H 0.474756 0.888844 0.378179 0.042 Uiso 1 1 calc R U . . .
C00Q C 0.77921(16) 0.80216(14) 0.74685(11) 0.0301(3) Uani 1 1 d . . . . .
C00R C 0.15303(19) 0.95115(18) 0.45184(12) 0.0390(4) Uani 1 1 d . . . . .
H00R H 0.111287 0.924477 0.423402 0.047 Uiso 1 1 calc R U . . .
C00S C 0.32198(17) 0.91961(15) 0.51785(11) 0.0306(3) Uani 1 1 d . . . . .
C00T C 0.29617(17) 0.83372(15) 0.92849(13) 0.0361(4) Uani 1 1 d . . . . .
H00T H 0.289620 0.900105 0.905336 0.043 Uiso 1 1 calc R U . . .
C00U C 0.4299(2) 0.50819(17) 0.68010(15) 0.0449(5) Uani 1 1 d . . . . .
H00U H 0.482471 0.503699 0.629826 0.054 Uiso 1 1 calc R U . . .
C00V C 0.29137(19) 0.61134(17) 0.79900(12) 0.0365(4) Uani 1 1 d . . . . .
H00V H 0.248201 0.677750 0.829678 0.044 Uiso 1 1 calc R U . . .
C00W C 0.71550(18) 0.63712(15) 0.92564(13) 0.0363(4) Uani 1 1 d . . . . .
H00W H 0.669593 0.698291 0.961750 0.044 Uiso 1 1 calc R U . . .
C00X C 0.26125(18) 0.87963(16) 0.47610(12) 0.0344(4) Uani 1 1 d . . . . .
H00X H 0.293709 0.804183 0.464420 0.041 Uiso 1 1 calc R U . . .
C00Y C 0.1055(2) 1.06125(19) 0.46886(13) 0.0425(4) Uani 1 1 d . . . . .
H00Y H 0.031836 1.109677 0.451501 0.051 Uiso 1 1 calc R U . . .
C00Z C 0.1645(2) 1.10086(17) 0.51082(14) 0.0432(5) Uani 1 1 d . . . . .
H00Z H 0.130914 1.176310 0.522885 0.052 Uiso 1 1 calc R U . . .
C01A C 0.6486(2) 0.80900(18) 0.31371(13) 0.0434(5) Uani 1 1 d . . . . .
H01A H 0.631516 0.843505 0.264174 0.052 Uiso 1 1 calc R U . . .
C01B C 0.24675(19) 0.93607(15) 0.74349(12) 0.0352(4) Uani 1 1 d . . . . .
H01B H 0.316858 0.940404 0.755640 0.042 Uiso 1 1 calc R U . . .
C01C C 0.85150(18) 0.77797(17) 0.80589(13) 0.0382(4) Uani 1 1 d . . . . .
H01C H 0.820401 0.819373 0.855417 0.046 Uiso 1 1 calc R U . . .
C01D C 0.7663(2) 0.7318(2) 0.31822(15) 0.0494(5) Uani 1 1 d . . . . .
H01D H 0.829886 0.714071 0.271916 0.059 Uiso 1 1 calc R U . . .
C01E C 0.6834(2) 1.07416(16) 0.73941(13) 0.0371(4) Uani 1 1 d . . . . .
H01E H 0.722104 1.038905 0.687740 0.045 Uiso 1 1 calc R U . . .
C01F C 0.7387(2) 0.53856(16) 0.80440(13) 0.0412(4) Uani 1 1 d . . . . .
H01F H 0.709000 0.531628 0.757821 0.049 Uiso 1 1 calc R U . . .
C01G C 0.31577(19) 0.64080(17) 0.99858(13) 0.0405(4) Uani 1 1 d . . . . .
H01G H 0.322487 0.575105 1.023105 0.049 Uiso 1 1 calc R U . . .
C01I C 0.2071(2) 0.73389(19) 1.01674(15) 0.0450(5) Uani 1 1 d . . . . .
H01I H 0.139227 0.731731 1.053241 0.054 Uiso 1 1 calc R U . . .
C01J C 0.7916(2) 0.6802(2) 0.39026(16) 0.0489(5) Uani 1 1 d . . . . .
H01J H 0.871973 0.626150 0.392928 0.059 Uiso 1 1 calc R U . . .
C01K C 0.9451(2) 0.6584(2) 0.66056(16) 0.0529(6) Uani 1 1 d . . . . .
H01K H 0.977529 0.618014 0.610580 0.064 Uiso 1 1 calc R U . . .
C01L C 0.4134(3) 0.41773(19) 0.70884(18) 0.0571(6) Uani 1 1 d . . . . .
H01L H 0.453552 0.351795 0.677486 0.069 Uiso 1 1 calc R U . . .
C01M C 0.3393(2) 0.42346(19) 0.78227(16) 0.0502(6) Uani 1 1 d . . . . .
H01M H 0.330624 0.360802 0.802133 0.060 Uiso 1 1 calc R U . . .
C01N C 0.0323(2) 1.0205(2) 0.73597(17) 0.0540(6) Uani 1 1 d . . . . .
H01N H -0.044648 1.082712 0.743150 0.065 Uiso 1 1 calc R U . . .
C01O C 0.6855(2) 1.17095(18) 0.75625(15) 0.0450(5) Uani 1 1 d . . . . .
H01O H 0.725351 1.201818 0.716270 0.054 Uiso 1 1 calc R U . . .
C01P C 0.6299(2) 1.22194(18) 0.83066(17) 0.0495(5) Uani 1 1 d . . . . .
H01P H 0.630801 1.288480 0.842294 0.059 Uiso 1 1 calc R U . . .
C01Q C 1.0155(2) 0.6340(2) 0.72029(17) 0.0515(6) Uani 1 1 d . . . . .
H01Q H 1.095909 0.576184 0.711579 0.062 Uiso 1 1 calc R U . . .
C01R C 0.96879(19) 0.6937(2) 0.79277(16) 0.0478(5) Uani 1 1 d . . . . .
H01R H 1.017372 0.676725 0.833684 0.057 Uiso 1 1 calc R U . . .
C01S C 0.1348(2) 1.02771(17) 0.75251(15) 0.0462(5) Uani 1 1 d . . . . .
H01S H 0.128454 1.094965 0.769908 0.055 Uiso 1 1 calc R U . . .
C01T C 0.5726(3) 1.1766(2) 0.88881(16) 0.0556(6) Uani 1 1 d . . . . .
H01T H 0.534851 1.212212 0.940448 0.067 Uiso 1 1 calc R U . . .
C01U C 0.8495(2) 0.45727(18) 0.82155(17) 0.0527(6) Uani 1 1 d . . . . .
H01U H 0.895437 0.395339 0.786174 0.063 Uiso 1 1 calc R U . . .
C010 C 0.6986(2) 0.70794(18) 0.45862(14) 0.0406(4) Uani 1 1 d . . . . .
H010 H 0.716127 0.673568 0.508144 0.049 Uiso 1 1 calc R U . . .
C011 C 0.15296(18) 0.83168(17) 0.69878(13) 0.0385(4) Uani 1 1 d . . . . .
H011 H 0.159300 0.765177 0.679708 0.046 Uiso 1 1 calc R U . . .
C012 C 0.8269(2) 0.74228(18) 0.67377(13) 0.0410(4) Uani 1 1 d . . . . .
H012 H 0.778442 0.758827 0.632820 0.049 Uiso 1 1 calc R U . . .
C013 C 0.2729(2) 1.03048(16) 0.53547(13) 0.0371(4) Uani 1 1 d . . . . .
H013 H 0.313658 1.057756 0.564306 0.045 Uiso 1 1 calc R U . . .
C014 C 0.8252(2) 0.55564(17) 0.94229(16) 0.0452(5) Uani 1 1 d . . . . .
H014 H 0.853827 0.561112 0.989721 0.054 Uiso 1 1 calc R U . . .
C015 C 0.5692(2) 1.07964(18) 0.87304(13) 0.0439(5) Uani 1 1 d . . . . .
H015 H 0.529176 1.049283 0.913353 0.053 Uiso 1 1 calc R U . . .
C016 C 0.2775(2) 0.51920(19) 0.82724(14) 0.0447(5) Uani 1 1 d . . . . .
H016 H 0.225370 0.522766 0.877515 0.054 Uiso 1 1 calc R U . . .
C017 C 0.0413(2) 0.9230(2) 0.70903(16) 0.0491(5) Uani 1 1 d . . . . .
H017 H -0.029308 0.918907 0.697580 0.059 Uiso 1 1 calc R U . . .
C018 C 0.8918(2) 0.46723(18) 0.88979(18) 0.0512(6) Uani 1 1 d . . . . .
H018 H 0.967441 0.412573 0.900548 0.061 Uiso 1 1 calc R U . . .
C019 C 0.19661(19) 0.83050(18) 0.98186(15) 0.0455(5) Uani 1 1 d . . . . .
H019 H 0.121695 0.894331 0.994346 0.055 Uiso 1 1 calc R U . . .
P1 P 0.79466(6) 0.39882(5) 0.55864(5) 0.05985(19) Uani 1 1 d . . . . .
F1 F 0.71589(17) 0.51046(13) 0.60993(11) 0.0688(4) Uani 1 1 d . . . . .
F2 F 0.8693(3) 0.29067(17) 0.5046(2) 0.1337(13) Uani 1 1 d . . . . .
F3B F 0.7223(7) 0.3432(4) 0.6093(5) 0.114(3) Uani 0.508(11) 1 d . . P A 1
F4A F 0.8591(8) 0.4583(4) 0.5016(5) 0.114(3) Uani 0.508(11) 1 d . . P A 1
F5A F 0.6975(7) 0.4398(7) 0.5075(5) 0.125(3) Uani 0.508(11) 1 d . . P A 1
F6A F 0.8946(6) 0.3731(6) 0.6225(5) 0.125(3) Uani 0.508(11) 1 d . . P A 1
F3A F 0.7804(12) 0.3437(7) 0.6371(5) 0.157(4) Uani 0.492(11) 1 d . . P A 2
F4B F 0.7928(13) 0.4579(7) 0.4748(5) 0.157(4) Uani 0.492(11) 1 d . . P A 2
F5B F 0.6692(5) 0.4015(9) 0.5388(6) 0.142(4) Uani 0.492(11) 1 d . . P A 2
F6B F 0.9137(5) 0.3964(8) 0.5583(7) 0.142(4) Uani 0.492(11) 1 d . . P A 2
P006 P 1.19295(5) 0.17342(4) 0.93749(3) 0.03544(11) Uani 1 1 d . . . . .
F00A F 1.09805(15) 0.22130(12) 0.87652(10) 0.0644(4) Uani 1 1 d . . . . .
F00B F 1.29040(14) 0.12518(14) 0.99661(9) 0.0634(4) Uani 1 1 d . . . . .
F00C F 1.13834(16) 0.09014(12) 0.96743(12) 0.0690(5) Uani 1 1 d . . . . .
F00D F 1.24867(17) 0.25589(13) 0.90602(10) 0.0655(4) Uani 1 1 d . . . . .
F008 F 1.29089(12) 0.08620(10) 0.86749(8) 0.0448(3) Uani 1 1 d . . . . .
F009 F 1.09622(13) 0.25996(11) 1.00604(9) 0.0516(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag01 P003 2.4057(5) . ?
Ag01 P004 2.4015(5) . ?
P002 C00F 1.8354(17) . ?
P002 C00G 1.8043(18) . ?
P002 C00I 1.8108(17) . ?
P002 C00M 1.7290(18) . ?
P003 C00F 1.8413(17) . ?
P003 C00H 1.8135(18) . ?
P003 C00Q 1.8134(19) . ?
P004 C00J 1.822(2) . ?
P004 C00O 1.8563(18) . ?
P004 C00S 1.8082(19) . ?
P005 C00K 1.8007(18) . ?
P005 C00L 1.8033(18) . ?
P005 C00M 1.7261(18) . ?
P005 C00O 1.8264(19) . ?
C00F H00A 0.96(2) . ?
C00F H00B 0.93(2) . ?
C00G C00N 1.400(2) . ?
C00G C00T 1.396(2) . ?
C00H C01E 1.396(3) . ?
C00H C015 1.388(3) . ?
C00I C00W 1.393(3) . ?
C00I C01F 1.390(3) . ?
C00J C00P 1.398(3) . ?
C00J C010 1.390(3) . ?
C00K C01B 1.395(3) . ?
C00K C011 1.400(3) . ?
C00L C00U 1.391(3) . ?
C00L C00V 1.392(3) . ?
C00M H00M 0.88(3) . ?
C00N H00N 0.9500 . ?
C00N C01G 1.390(3) . ?
C00O H00C 0.94(3) . ?
C00O H00D 0.94(3) . ?
C00P H00P 0.9500 . ?
C00P C01A 1.390(3) . ?
C00Q C01C 1.389(3) . ?
C00Q C012 1.394(3) . ?
C00R H00R 0.9500 . ?
C00R C00X 1.388(3) . ?
C00R C00Y 1.386(3) . ?
C00S C00X 1.396(3) . ?
C00S C013 1.396(3) . ?
C00T H00T 0.9500 . ?
C00T C019 1.393(3) . ?
C00U H00U 0.9500 . ?
C00U C01L 1.395(3) . ?
C00V H00V 0.9500 . ?
C00V C016 1.399(3) . ?
C00W H00W 0.9500 . ?
C00W C014 1.394(3) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Y C00Z 1.378(3) . ?
C00Z H00Z 0.9500 . ?
C00Z C013 1.388(3) . ?
C01A H01A 0.9500 . ?
C01A C01D 1.385(4) . ?
C01B H01B 0.9500 . ?
C01B C01S 1.390(3) . ?
C01C H01C 0.9500 . ?
C01C C01R 1.385(3) . ?
C01D H01D 0.9500 . ?
C01D C01J 1.390(4) . ?
C01E H01E 0.9500 . ?
C01E C01O 1.386(3) . ?
C01F H01F 0.9500 . ?
C01F C01U 1.405(3) . ?
C01G H01G 0.9500 . ?
C01G C01I 1.382(3) . ?
C01I H01I 0.9500 . ?
C01I C019 1.387(3) . ?
C01J H01J 0.9500 . ?
C01J C010 1.395(3) . ?
C01K H01K 0.9500 . ?
C01K C01Q 1.382(4) . ?
C01K C012 1.390(3) . ?
C01L H01L 0.9500 . ?
C01L C01M 1.374(4) . ?
C01M H01M 0.9500 . ?
C01M C016 1.375(4) . ?
C01N H01N 0.9500 . ?
C01N C01S 1.387(4) . ?
C01N C017 1.388(4) . ?
C01O H01O 0.9500 . ?
C01O C01P 1.369(4) . ?
C01P H01P 0.9500 . ?
C01P C01T 1.381(4) . ?
C01Q H01Q 0.9500 . ?
C01Q C01R 1.384(4) . ?
C01R H01R 0.9500 . ?
C01S H01S 0.9500 . ?
C01T H01T 0.9500 . ?
C01T C015 1.392(3) . ?
C01U H01U 0.9500 . ?
C01U C018 1.382(4) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C011 C017 1.385(3) . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C014 C018 1.376(4) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
P1 F1 1.5993(17) . ?
P1 F2 1.584(2) . ?
P1 F3B 1.532(5) . ?
P1 F4A 1.555(4) . ?
P1 F5A 1.496(7) . ?
P1 F6A 1.694(6) . ?
P1 F3A 1.509(8) . ?
P1 F4B 1.590(7) . ?
P1 F5B 1.625(6) . ?
P1 F6B 1.450(5) . ?
P006 F00A 1.6001(15) . ?
P006 F00B 1.5982(15) . ?
P006 F00C 1.5824(16) . ?
P006 F00D 1.5870(16) . ?
P006 F008 1.6195(13) . ?
P006 F009 1.5958(14) . ?

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
P004 Ag01 P003 163.668(17) . . ?
C00G P002 C00F 106.02(8) . . ?
C00G P002 C00I 108.37(8) . . ?
C00I P002 C00F 105.46(8) . . ?
C00M P002 C00F 112.42(8) . . ?
C00M P002 C00G 113.62(8) . . ?
C00M P002 C00I 110.52(9) . . ?
C00F P003 Ag01 106.09(6) . . ?
C00H P003 Ag01 124.45(6) . . ?
C00H P003 C00F 105.02(8) . . ?
C00Q P003 Ag01 108.22(6) . . ?
C00Q P003 C00F 104.74(8) . . ?
C00Q P003 C00H 106.72(8) . . ?
C00J P004 Ag01 114.63(6) . . ?
C00J P004 C00O 104.61(8) . . ?
C00O P004 Ag01 105.35(6) . . ?
C00S P004 Ag01 118.22(6) . . ?
C00S P004 C00J 106.43(9) . . ?
C00S P004 C00O 106.48(9) . . ?
C00K P005 C00L 106.43(9) . . ?
C00K P005 C00O 106.13(9) . . ?
C00L P005 C00O 107.61(9) . . ?
C00M P005 C00K 115.05(9) . . ?
C00M P005 C00L 115.73(8) . . ?
C00M P005 C00O 105.27(9) . . ?
P002 C00F P003 112.95(9) . . ?
P002 C00F H00A 110.4(14) . . ?
P002 C00F H00B 107.3(15) . . ?
P003 C00F H00A 110.8(14) . . ?
P003 C00F H00B 106.3(15) . . ?
H00A C00F H00B 109(2) . . ?
C00N C00G P002 118.86(13) . . ?
C00T C00G P002 121.47(13) . . ?
C00T C00G C00N 119.60(16) . . ?
C01E C00H P003 115.31(14) . . ?
C015 C00H P003 125.20(15) . . ?
C015 C00H C01E 119.38(17) . . ?
C00W C00I P002 119.37(14) . . ?
C01F C00I P002 120.78(15) . . ?
C01F C00I C00W 119.85(17) . . ?
C00P C00J P004 121.05(15) . . ?
C010 C00J P004 118.91(15) . . ?
C010 C00J C00P 119.58(19) . . ?
C01B C00K P005 122.03(14) . . ?
C01B C00K C011 119.80(18) . . ?
C011 C00K P005 118.00(14) . . ?
C00U C00L P005 120.79(15) . . ?
C00U C00L C00V 120.02(17) . . ?
C00V C00L P005 118.85(15) . . ?
P002 C00M H00M 110.7(16) . . ?
P005 C00M P002 131.38(11) . . ?
P005 C00M H00M 111.3(16) . . ?
C00G C00N H00N 120.2 . . ?
C01G C00N C00G 119.68(17) . . ?
C01G C00N H00N 120.2 . . ?
P004 C00O H00C 112.7(15) . . ?
P004 C00O H00D 110.0(16) . . ?
P005 C00O P004 111.62(9) . . ?
P005 C00O H00C 108.1(15) . . ?
P005 C00O H00D 108.6(16) . . ?
H00C C00O H00D 106(2) . . ?
C00J C00P H00P 120.0 . . ?
C01A C00P C00J 120.0(2) . . ?
C01A C00P H00P 120.0 . . ?
C01C C00Q P003 121.61(14) . . ?
C01C C00Q C012 119.32(18) . . ?
C012 C00Q P003 119.03(15) . . ?
C00X C00R H00R 119.8 . . ?
C00Y C00R H00R 119.8 . . ?
C00Y C00R C00X 120.40(19) . . ?
C00X C00S P004 121.84(14) . . ?
C013 C00S P004 118.24(14) . . ?
C013 C00S C00X 119.89(18) . . ?
C00G C00T H00T 119.9 . . ?
C019 C00T C00G 120.10(18) . . ?
C019 C00T H00T 119.9 . . ?
C00L C00U H00U 120.3 . . ?
C00L C00U C01L 119.5(2) . . ?
C01L C00U H00U 120.3 . . ?
C00L C00V H00V 120.2 . . ?
C00L C00V C016 119.5(2) . . ?
C016 C00V H00V 120.2 . . ?
C00I C00W H00W 119.9 . . ?
C00I C00W C014 120.3(2) . . ?
C014 C00W H00W 119.9 . . ?
C00R C00X C00S 119.38(19) . . ?
C00R C00X H00X 120.3 . . ?
C00S C00X H00X 120.3 . . ?
C00R C00Y H00Y 119.8 . . ?
C00Z C00Y C00R 120.4(2) . . ?
C00Z C00Y H00Y 119.8 . . ?
C00Y C00Z H00Z 120.0 . . ?
C00Y C00Z C013 120.0(2) . . ?
C013 C00Z H00Z 120.0 . . ?
C00P C01A H01A 119.9 . . ?
C01D C01A C00P 120.1(2) . . ?
C01D C01A H01A 119.9 . . ?
C00K C01B H01B 119.9 . . ?
C01S C01B C00K 120.12(19) . . ?
C01S C01B H01B 119.9 . . ?
C00Q C01C H01C 119.9 . . ?
C01R C01C C00Q 120.2(2) . . ?
C01R C01C H01C 119.9 . . ?
C01A C01D H01D 119.9 . . ?
C01A C01D C01J 120.2(2) . . ?
C01J C01D H01D 119.9 . . ?
C00H C01E H01E 119.7 . . ?
C01O C01E C00H 120.7(2) . . ?
C01O C01E H01E 119.7 . . ?
C00I C01F H01F 120.3 . . ?
C00I C01F C01U 119.3(2) . . ?
C01U C01F H01F 120.3 . . ?
C00N C01G H01G 119.8 . . ?
C01I C01G C00N 120.48(18) . . ?
C01I C01G H01G 119.8 . . ?
C01G C01I H01I 119.9 . . ?
C01G C01I C019 120.25(19) . . ?
C019 C01I H01I 119.9 . . ?
C01D C01J H01J 120.1 . . ?
C01D C01J C010 119.8(2) . . ?
C010 C01J H01J 120.1 . . ?
C01Q C01K H01K 120.1 . . ?
C01Q C01K C012 119.9(2) . . ?
C012 C01K H01K 120.1 . . ?
C00U C01L H01L 119.8 . . ?
C01M C01L C00U 120.4(2) . . ?
C01M C01L H01L 119.8 . . ?
C01L C01M H01M 119.7 . . ?
C01L C01M C016 120.5(2) . . ?
C016 C01M H01M 119.7 . . ?
C01S C01N H01N 119.7 . . ?
C01S C01N C017 120.5(2) . . ?
C017 C01N H01N 119.7 . . ?
C01E C01O H01O 120.1 . . ?
C01P C01O C01E 119.8(2) . . ?
C01P C01O H01O 120.1 . . ?
C01O C01P H01P 120.0 . . ?
C01O C01P C01T 120.0(2) . . ?
C01T C01P H01P 120.0 . . ?
C01K C01Q H01Q 120.0 . . ?
C01K C01Q C01R 120.1(2) . . ?
C01R C01Q H01Q 120.0 . . ?
C01C C01R H01R 119.9 . . ?
C01Q C01R C01C 120.2(2) . . ?
C01Q C01R H01R 119.9 . . ?
C01B C01S H01S 120.2 . . ?
C01N C01S C01B 119.7(2) . . ?
C01N C01S H01S 120.2 . . ?
C01P C01T H01T 119.4 . . ?
C01P C01T C015 121.1(2) . . ?
C015 C01T H01T 119.4 . . ?
C01F C01U H01U 119.9 . . ?
C018 C01U C01F 120.1(2) . . ?
C018 C01U H01U 119.9 . . ?
C00J C010 C01J 120.2(2) . . ?
C00J C010 H010 119.9 . . ?
C01J C010 H010 119.9 . . ?
C00K C011 H011 120.1 . . ?
C017 C011 C00K 119.7(2) . . ?
C017 C011 H011 120.1 . . ?
C00Q C012 H012 119.9 . . ?
C01K C012 C00Q 120.3(2) . . ?
C01K C012 H012 119.9 . . ?
C00S C013 H013 120.0 . . ?
C00Z C013 C00S 119.97(19) . . ?
C00Z C013 H013 120.0 . . ?
C00W C014 H014 120.1 . . ?
C018 C014 C00W 119.8(2) . . ?
C018 C014 H014 120.1 . . ?
C00H C015 C01T 119.0(2) . . ?
C00H C015 H015 120.5 . . ?
C01T C015 H015 120.5 . . ?
C00V C016 H016 120.0 . . ?
C01M C016 C00V 120.1(2) . . ?
C01M C016 H016 120.0 . . ?
C01N C017 H017 119.9 . . ?
C011 C017 C01N 120.2(2) . . ?
C011 C017 H017 119.9 . . ?
C01U C018 H018 119.7 . . ?
C014 C018 C01U 120.6(2) . . ?
C014 C018 H018 119.7 . . ?
C00T C019 H019 120.1 . . ?
C01I C019 C00T 119.87(19) . . ?
C01I C019 H019 120.1 . . ?
F1 P1 F6A 84.9(2) . . ?
F1 P1 F5B 90.0(3) . . ?
F2 P1 F1 177.39(18) . . ?
F2 P1 F6A 97.5(3) . . ?
F2 P1 F4B 84.9(4) . . ?
F2 P1 F5B 88.2(3) . . ?
F3B P1 F1 92.7(2) . . ?
F3B P1 F2 88.0(2) . . ?
F3B P1 F4A 174.5(5) . . ?
F3B P1 F6A 94.9(4) . . ?
F4A P1 F1 87.52(19) . . ?
F4A P1 F2 91.6(2) . . ?
F4A P1 F6A 90.6(5) . . ?
F5A P1 F1 86.2(3) . . ?
F5A P1 F2 91.3(3) . . ?
F5A P1 F3B 87.7(5) . . ?
F5A P1 F4A 86.8(5) . . ?
F5A P1 F6A 170.8(4) . . ?
F3A P1 F1 86.4(4) . . ?
F3A P1 F2 95.5(4) . . ?
F3A P1 F4B 172.5(6) . . ?
F3A P1 F5B 91.1(6) . . ?
F4B P1 F1 92.9(3) . . ?
F4B P1 F5B 81.5(6) . . ?
F6B P1 F1 96.0(3) . . ?
F6B P1 F2 85.4(3) . . ?
F6B P1 F3A 99.5(6) . . ?
F6B P1 F4B 88.0(6) . . ?
F6B P1 F5B 168.1(5) . . ?
F00A P006 F008 89.56(8) . . ?
F00B P006 F00A 178.62(10) . . ?
F00B P006 F008 89.34(8) . . ?
F00C P006 F00A 89.96(11) . . ?
F00C P006 F00B 90.87(11) . . ?
F00C P006 F00D 179.03(10) . . ?
F00C P006 F008 89.59(8) . . ?
F00C P006 F009 90.65(9) . . ?
F00D P006 F00A 89.69(11) . . ?
F00D P006 F00B 89.47(11) . . ?
F00D P006 F008 89.50(8) . . ?
F00D P006 F009 90.25(9) . . ?
F009 P006 F00A 90.15(8) . . ?
F009 P006 F00B 90.94(8) . . ?
F009 P006 F008 179.63(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag01 P003 C00F P002 47.75(9) . . . . ?
Ag01 P003 C00H C01E -59.37(16) . . . . ?
Ag01 P003 C00H C015 116.81(17) . . . . ?
Ag01 P003 C00Q C01C -171.06(14) . . . . ?
Ag01 P003 C00Q C012 6.33(17) . . . . ?
Ag01 P004 C00J C00P -118.41(14) . . . . ?
Ag01 P004 C00J C010 53.80(17) . . . . ?
Ag01 P004 C00O P005 32.81(11) . . . . ?
Ag01 P004 C00S C00X -160.67(13) . . . . ?
Ag01 P004 C00S C013 21.27(18) . . . . ?
P002 C00G C00N C01G -176.21(16) . . . . ?
P002 C00G C00T C019 175.37(18) . . . . ?
P002 C00I C00W C014 -178.16(16) . . . . ?
P002 C00I C01F C01U 177.77(17) . . . . ?
P003 C00H C01E C01O 176.16(17) . . . . ?
P003 C00H C015 C01T -176.0(2) . . . . ?
P003 C00Q C01C C01R 176.01(17) . . . . ?
P003 C00Q C012 C01K -176.73(18) . . . . ?
P004 C00J C00P C01A 171.59(15) . . . . ?
P004 C00J C010 C01J -172.40(17) . . . . ?
P004 C00S C00X C00R -177.37(15) . . . . ?
P004 C00S C013 C00Z 177.51(17) . . . . ?
P005 C00K C01B C01S 175.22(17) . . . . ?
P005 C00K C011 C017 -176.33(18) . . . . ?
P005 C00L C00U C01L 172.8(2) . . . . ?
P005 C00L C00V C016 -171.98(16) . . . . ?
C00F P002 C00G C00N -140.97(15) . . . . ?
C00F P002 C00G C00T 42.24(18) . . . . ?
C00F P002 C00I C00W 44.37(17) . . . . ?
C00F P002 C00I C01F -135.24(16) . . . . ?
C00F P002 C00M P005 -117.42(13) . . . . ?
C00F P003 C00H C01E 178.48(14) . . . . ?
C00F P003 C00H C015 -5.3(2) . . . . ?
C00F P003 C00Q C01C -58.21(17) . . . . ?
C00F P003 C00Q C012 119.18(16) . . . . ?
C00G P002 C00F P003 -156.89(9) . . . . ?
C00G P002 C00I C00W -68.80(16) . . . . ?
C00G P002 C00I C01F 111.59(17) . . . . ?
C00G P002 C00M P005 2.99(17) . . . . ?
C00G C00N C01G C01I 0.4(3) . . . . ?
C00G C00T C019 C01I 1.2(4) . . . . ?
C00H P003 C00F P002 -178.85(9) . . . . ?
C00H P003 C00Q C01C 52.83(18) . . . . ?
C00H P003 C00Q C012 -129.79(16) . . . . ?
C00H C01E C01O C01P 0.0(3) . . . . ?
C00I P002 C00F P003 88.31(11) . . . . ?
C00I P002 C00G C00N -28.17(18) . . . . ?
C00I P002 C00G C00T 155.04(16) . . . . ?
C00I P002 C00M P005 125.05(13) . . . . ?
C00I C00W C014 C018 0.2(3) . . . . ?
C00I C01F C01U C018 0.6(4) . . . . ?
C00J P004 C00O P005 154.01(10) . . . . ?
C00J P004 C00S C00X 68.69(17) . . . . ?
C00J P004 C00S C013 -109.37(16) . . . . ?
C00J C00P C01A C01D 0.3(3) . . . . ?
C00K P005 C00L C00U 141.52(18) . . . . ?
C00K P005 C00L C00V -45.22(18) . . . . ?
C00K P005 C00M P002 62.21(16) . . . . ?
C00K P005 C00O P004 57.99(12) . . . . ?
C00K C01B C01S C01N 1.1(4) . . . . ?
C00K C011 C017 C01N 0.8(4) . . . . ?
C00L P005 C00K C01B 144.94(16) . . . . ?
C00L P005 C00K C011 -39.76(18) . . . . ?
C00L P005 C00M P002 -62.67(16) . . . . ?
C00L P005 C00O P004 171.61(9) . . . . ?
C00L C00U C01L C01M -1.3(4) . . . . ?
C00L C00V C016 C01M -0.6(3) . . . . ?
C00M P002 C00F P003 -32.18(12) . . . . ?
C00M P002 C00G C00N 95.07(16) . . . . ?
C00M P002 C00G C00T -81.71(18) . . . . ?
C00M P002 C00I C00W 166.10(15) . . . . ?
C00M P002 C00I C01F -13.51(19) . . . . ?
C00M P005 C00K C01B 15.34(19) . . . . ?
C00M P005 C00K C011 -169.36(15) . . . . ?
C00M P005 C00L C00U -89.27(19) . . . . ?
C00M P005 C00L C00V 83.99(17) . . . . ?
C00M P005 C00O P004 -64.42(12) . . . . ?
C00N C00G C00T C019 -1.4(3) . . . . ?
C00N C01G C01I C019 -0.6(4) . . . . ?
C00O P004 C00J C00P 126.73(15) . . . . ?
C00O P004 C00J C010 -61.06(17) . . . . ?
C00O P004 C00S C00X -42.50(18) . . . . ?
C00O P004 C00S C013 139.44(15) . . . . ?
C00O P005 C00K C01B -100.62(16) . . . . ?
C00O P005 C00K C011 74.67(17) . . . . ?
C00O P005 C00L C00U 28.1(2) . . . . ?
C00O P005 C00L C00V -158.64(15) . . . . ?
C00O P005 C00M P002 178.66(13) . . . . ?
C00P C00J C010 C01J -0.1(3) . . . . ?
C00P C01A C01D C01J 0.7(3) . . . . ?
C00Q P003 C00F P002 -66.60(11) . . . . ?
C00Q P003 C00H C01E 67.65(16) . . . . ?
C00Q P003 C00H C015 -116.18(19) . . . . ?
C00Q C01C C01R C01Q 1.0(4) . . . . ?
C00R C00Y C00Z C013 0.8(3) . . . . ?
C00S P004 C00J C00P 14.24(17) . . . . ?
C00S P004 C00J C010 -173.55(15) . . . . ?
C00S P004 C00O P005 -93.53(11) . . . . ?
C00T C00G C00N C01G 0.6(3) . . . . ?
C00U C00L C00V C016 1.3(3) . . . . ?
C00U C01L C01M C016 2.0(4) . . . . ?
C00V C00L C00U C01L -0.4(3) . . . . ?
C00W C00I C01F C01U -1.8(3) . . . . ?
C00W C014 C018 C01U -1.5(3) . . . . ?
C00X C00R C00Y C00Z -0.7(3) . . . . ?
C00X C00S C013 C00Z -0.6(3) . . . . ?
C00Y C00R C00X C00S 0.0(3) . . . . ?
C00Y C00Z C013 C00S -0.1(3) . . . . ?
C01A C01D C01J C010 -1.3(4) . . . . ?
C01B C00K C011 C017 -0.9(3) . . . . ?
C01C C00Q C012 C01K 0.7(3) . . . . ?
C01D C01J C010 C00J 1.0(4) . . . . ?
C01E C00H C015 C01T 0.1(3) . . . . ?
C01E C01O C01P C01T 0.3(4) . . . . ?
C01F C00I C00W C014 1.5(3) . . . . ?
C01F C01U C018 C014 1.1(4) . . . . ?
C01G C01I C019 C00T -0.2(4) . . . . ?
C01K C01Q C01R C01C 0.1(4) . . . . ?
C01L C01M C016 C00V -1.1(4) . . . . ?
C01O C01P C01T C015 -0.5(4) . . . . ?
C01P C01T C015 C00H 0.3(4) . . . . ?
C01Q C01K C012 C00Q 0.3(4) . . . . ?
C01S C01N C017 C011 0.3(4) . . . . ?
C010 C00J C00P C01A -0.6(3) . . . . ?
C011 C00K C01B C01S 0.0(3) . . . . ?
C012 C00Q C01C C01R -1.4(3) . . . . ?
C012 C01K C01Q C01R -0.7(4) . . . . ?
C013 C00S C00X C00R 0.7(3) . . . . ?
C015 C00H C01E C01O -0.3(3) . . . . ?
C017 C01N C01S C01B -1.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_lmcdp251a_0m_biggermu_a
_database_code_depnum_ccdc_archive 'CCDC 2172301'
loop_
_audit_author_name
_audit_author_address
'L. Maser'
;MLU Halle Wittenberg
Germany
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_audit_creation_date             2021-07-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'L. Maser'
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H48 Ag N P4, 2(F6 P)'
_chemical_formula_sum            'C53 H48 Ag F12 N P6'
_chemical_formula_weight         1220.61
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.6318(5)
_cell_length_b                   18.2132(7)
_cell_length_c                   13.3823(6)
_cell_angle_alpha                90
_cell_angle_beta                 115.4520(10)
_cell_angle_gamma                90
_cell_volume                     2559.91(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9384
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.04
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.0242
_exptl_absorpt_correction_T_min  0.0060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1300 before and 0.0556 after correction. The Ratio of minimum to maximum transmission is 0.2479. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.144
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            86094
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.876
_diffrn_reflns_theta_min         2.236
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Photon 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CMOS active pixel sensor'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'fixed-chi goniometer'
_diffrn_measurement_device_type  'D8 Quest (Bruker AXS Inc.)'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'I\mS Microfocus Source'
_diffrn_source_type              'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.894
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.950
_reflns_number_gt                11277
_reflns_number_total             11908
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v3.0.26'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Flack x determined using 5033 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         11908
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0581P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0794
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00S(H00A,H00B), C017(H01A,H01B)
2.b Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00L(H00L), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V), C00X(H00X), C00Z(H00Z),
 C011(H011), C012(H012), C013(H013), C014(H014), C015(H015), C018(H018),
 C019(H019), C01A(H01C), C01B(H01D), C01C(H01E), C01D(H01F), C01E(H01G),
 C01F(H01H), C01H(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M),
 C01N(H01N), C01Q(H01Q), C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V),
 C01W(H01W), C01X(H01X), C01Y(H01Y), C01Z(H01Z)
2.c Idealised Me refined as rotating group:
 C021(H02A,H02B,H02C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag01 Ag 0.22048(2) 0.48986(2) 0.49821(2) 0.02930(7) Uani 1 1 d . . . . .
P002 P 0.47852(8) 0.46233(5) 0.44501(7) 0.02571(16) Uani 1 1 d . . . . .
P003 P 0.51657(8) 0.55488(5) 0.65340(7) 0.02538(16) Uani 1 1 d . . . . .
P004 P 0.25460(8) 0.37041(5) 0.43055(7) 0.02741(17) Uani 1 1 d . . . . .
P005 P 0.30228(7) 0.49015(6) 0.70005(6) 0.02709(15) Uani 1 1 d . . . . .
P006 P 0.29290(9) 0.76596(6) 0.20456(8) 0.0368(2) Uani 1 1 d . . . . .
P007 P -0.29306(10) 0.49981(8) 0.09940(8) 0.0478(3) Uani 1 1 d . . . . .
F008 F 0.3930(2) 0.82922(14) 0.27475(19) 0.0423(5) Uani 1 1 d . . . . .
F009 F 0.3064(4) 0.7297(2) 0.3170(2) 0.0725(9) Uani 1 1 d . . . . .
F00A F -0.2541(4) 0.4284(2) 0.1749(3) 0.0761(10) Uani 1 1 d . . . . .
F00B F 0.1780(2) 0.81623(17) 0.1981(2) 0.0594(7) Uani 1 1 d . . . . .
F00C F -0.1631(3) 0.4968(2) 0.0859(2) 0.0685(8) Uani 1 1 d . . . . .
F00D F -0.3308(3) 0.5718(2) 0.0226(2) 0.0637(8) Uani 1 1 d . . . . .
F00E F -0.2243(4) 0.54947(19) 0.2066(2) 0.0655(8) Uani 1 1 d . . . . .
F00F F 0.1931(3) 0.70389(15) 0.1348(3) 0.0564(7) Uani 1 1 d . . . . .
F00G F 0.2833(3) 0.8030(2) 0.0940(2) 0.0704(9) Uani 1 1 d . . . . .
C00H C 0.6881(3) 0.55564(18) 0.7143(3) 0.0275(6) Uani 1 1 d . . . . .
F00I F 0.4074(3) 0.71688(19) 0.2078(3) 0.0740(10) Uani 1 1 d . . . . .
C00J C 0.7459(3) 0.59155(19) 0.6547(3) 0.0294(7) Uani 1 1 d . . . . .
H00J H 0.694723 0.613225 0.585050 0.035 Uiso 1 1 calc R . . . .
C00K C 0.6445(3) 0.44947(18) 0.4758(3) 0.0274(6) Uani 1 1 d . . . . .
C00L C 0.1782(5) 0.1701(2) 0.6030(4) 0.0446(9) Uani 1 1 d . . . . .
H00L H 0.159315 0.128767 0.636639 0.054 Uiso 1 1 calc R . . . .
C00M C 0.2740(3) 0.5673(2) 0.7735(3) 0.0288(7) Uani 1 1 d . . . . .
C00N C 0.2523(4) 0.2906(2) 0.8905(3) 0.0379(9) Uani 1 1 d . . . . .
H00N H 0.240816 0.250260 0.930174 0.045 Uiso 1 1 calc R . . . .
C00O C 0.3345(4) 0.7539(2) 0.6035(4) 0.0374(8) Uani 1 1 d . . . . .
H00O H 0.276100 0.782293 0.543651 0.045 Uiso 1 1 calc R . . . .
C00P C 0.2276(3) 0.2758(2) 0.2553(3) 0.0334(7) Uani 1 1 d . . . . .
H00P H 0.301461 0.251279 0.306720 0.040 Uiso 1 1 calc R . . . .
C00Q C 0.3013(4) 0.1818(2) 0.6163(3) 0.0401(8) Uani 1 1 d . . . . .
H00Q H 0.366956 0.148658 0.659611 0.048 Uiso 1 1 calc R . . . .
C00R C 0.5095(3) 0.6727(2) 0.7788(3) 0.0308(7) Uani 1 1 d . . . . .
H00R H 0.570446 0.645538 0.838737 0.037 Uiso 1 1 calc R . . . .
C00S C 0.4278(3) 0.37335(18) 0.4739(3) 0.0275(6) Uani 1 1 d . . . . .
H00A H 0.472627 0.363114 0.554189 0.033 Uiso 1 1 calc R . . . .
H00B H 0.451636 0.334612 0.434354 0.033 Uiso 1 1 calc R . . . .
C00T C 0.7234(3) 0.41400(19) 0.5752(3) 0.0302(7) Uani 1 1 d . . . . .
H00T H 0.688905 0.396179 0.623339 0.036 Uiso 1 1 calc R . . . .
C00U C 0.3782(3) 0.6869(2) 0.5827(3) 0.0323(7) Uani 1 1 d . . . . .
H00U H 0.348912 0.669528 0.508864 0.039 Uiso 1 1 calc R . . . .
C00V C 0.1641(4) 0.2492(2) 0.1486(3) 0.0370(8) Uani 1 1 d . . . . .
H00V H 0.194799 0.206744 0.126490 0.044 Uiso 1 1 calc R . . . .
C00W C 0.3906(3) 0.47650(18) 0.2987(2) 0.0277(7) Uani 1 1 d . . . . .
C00X C 0.8765(4) 0.5953(2) 0.6973(3) 0.0337(7) Uani 1 1 d . . . . .
H00X H 0.915487 0.619511 0.656904 0.040 Uiso 1 1 calc R . . . .
N00Y N 0.0961(3) 0.5724(2) 0.3784(3) 0.0407(7) Uani 1 1 d . . . . .
C00Z C 0.6957(3) 0.47581(19) 0.4050(3) 0.0320(7) Uani 1 1 d . . . . .
H00Z H 0.642953 0.499872 0.337844 0.038 Uiso 1 1 calc R . . . .
C010 C 0.1833(3) 0.3388(2) 0.2876(3) 0.0297(7) Uani 1 1 d . . . . .
C011 C 0.8513(3) 0.4053(2) 0.6023(3) 0.0335(7) Uani 1 1 d . . . . .
H011 H 0.904939 0.381500 0.669463 0.040 Uiso 1 1 calc R . . . .
C012 C 0.0747(3) 0.3741(2) 0.2119(3) 0.0337(7) Uani 1 1 d . . . . .
H012 H 0.043962 0.416706 0.233565 0.040 Uiso 1 1 calc R . . . .
C013 C 0.2458(3) 0.4812(2) 0.0715(3) 0.0359(8) Uani 1 1 d . . . . .
H013 H 0.195472 0.482978 -0.006217 0.043 Uiso 1 1 calc R . . . .
C014 C 0.3364(3) 0.5729(2) 0.8884(3) 0.0328(7) Uani 1 1 d . . . . .
H014 H 0.393568 0.535524 0.930549 0.039 Uiso 1 1 calc R . . . .
C015 C 0.3299(4) 0.2420(2) 0.5664(3) 0.0352(8) Uani 1 1 d . . . . .
H015 H 0.414566 0.249660 0.575351 0.042 Uiso 1 1 calc R . . . .
F016 F -0.4194(3) 0.5065(4) 0.1151(3) 0.110(2) Uani 1 1 d . . . . .
C017 C 0.4749(3) 0.4941(2) 0.7396(2) 0.0268(6) Uani 1 1 d . . . . .
H01A H 0.519086 0.510753 0.817453 0.032 Uiso 1 1 calc R . . . .
H01B H 0.505694 0.444091 0.735412 0.032 Uiso 1 1 calc R . . . .
C018 C 0.8251(4) 0.4661(2) 0.4349(3) 0.0364(8) Uani 1 1 d . . . . .
H018 H 0.860934 0.483747 0.387648 0.044 Uiso 1 1 calc R . . . .
C019 C 0.1797(3) 0.4051(2) 0.7956(3) 0.0328(7) Uani 1 1 d . . . . .
H019 H 0.116805 0.442488 0.768902 0.039 Uiso 1 1 calc R . . . .
C01A C 0.3760(4) 0.7792(2) 0.7110(3) 0.0365(8) Uani 1 1 d . . . . .
H01C H 0.343835 0.823990 0.725114 0.044 Uiso 1 1 calc R . . . .
C01B C 0.4028(3) 0.4215(2) 0.2309(3) 0.0341(7) Uani 1 1 d . . . . .
H01D H 0.460548 0.382142 0.262970 0.041 Uiso 1 1 calc R . . . .
C01C C 0.9513(3) 0.5638(2) 0.7993(3) 0.0353(7) Uani 1 1 d . . . . .
H01E H 1.041455 0.567181 0.828795 0.042 Uiso 1 1 calc R . . . .
C01D C 0.4649(4) 0.7389(2) 0.7982(3) 0.0365(8) Uani 1 1 d . . . . .
H01F H 0.495094 0.757033 0.871726 0.044 Uiso 1 1 calc R . . . .
C01E C 0.3312(4) 0.4241(2) 0.1172(3) 0.0357(7) Uani 1 1 d . . . . .
H01G H 0.340473 0.387111 0.071182 0.043 Uiso 1 1 calc R . . . .
C01F C 0.0824(4) 0.2184(2) 0.5409(4) 0.0453(9) Uani 1 1 d . . . . .
H01H H -0.002274 0.210024 0.531519 0.054 Uiso 1 1 calc R . . . .
C01G C 0.4647(3) 0.64566(18) 0.6701(3) 0.0275(6) Uani 1 1 d . . . . .
C01H C 0.1886(3) 0.6221(2) 0.7118(3) 0.0316(7) Uani 1 1 d . . . . .
H01I H 0.145272 0.618291 0.633526 0.038 Uiso 1 1 calc R . . . .
F01I F -0.3627(5) 0.4524(3) -0.0087(2) 0.1080(17) Uani 1 1 d . . . . .
C01J C 0.3064(4) 0.5341(2) 0.2517(3) 0.0351(7) Uani 1 1 d . . . . .
H01J H 0.298831 0.572170 0.296932 0.042 Uiso 1 1 calc R . . . .
C01K C 0.3146(4) 0.6335(2) 0.9410(3) 0.0375(8) Uani 1 1 d . . . . .
H01K H 0.357536 0.637540 1.019327 0.045 Uiso 1 1 calc R . . . .
C01L C 0.7633(3) 0.5232(2) 0.8156(3) 0.0332(7) Uani 1 1 d . . . . .
H01L H 0.724816 0.498115 0.855596 0.040 Uiso 1 1 calc R . . . .
C01M C 0.9020(3) 0.4310(2) 0.5326(3) 0.0360(8) Uani 1 1 d . . . . .
H01M H 0.990112 0.424594 0.551844 0.043 Uiso 1 1 calc R . . . .
C01N C 0.1097(4) 0.2794(2) 0.4921(3) 0.0389(8) Uani 1 1 d . . . . .
H01N H 0.044179 0.313300 0.451214 0.047 Uiso 1 1 calc R . . . .
C01O C 0.2338(3) 0.2908(2) 0.5034(3) 0.0303(7) Uani 1 1 d . . . . .
C01P C 0.2882(4) 0.4100(2) 0.7768(3) 0.0306(7) Uani 1 1 d . . . . .
C01Q C 0.1676(4) 0.6827(2) 0.7663(3) 0.0359(7) Uani 1 1 d . . . . .
H01Q H 0.109750 0.720014 0.724833 0.043 Uiso 1 1 calc R . . . .
C01R C 0.4421(3) 0.53298(19) 0.5141(3) 0.0267(6) Uani 1 1 d . . . . .
C01S C 0.1628(4) 0.3455(2) 0.8534(3) 0.0377(8) Uani 1 1 d . . . . .
H01S H 0.089233 0.342919 0.867087 0.045 Uiso 1 1 calc R . . . .
C01T C 0.2334(4) 0.5356(2) 0.1380(3) 0.0403(8) Uani 1 1 d . . . . .
H01T H 0.174352 0.574347 0.105731 0.048 Uiso 1 1 calc R . . . .
C01U C 0.0109(4) 0.3472(2) 0.1044(3) 0.0389(8) Uani 1 1 d . . . . .
H01U H -0.062750 0.371583 0.052352 0.047 Uiso 1 1 calc R . . . .
C01V C 0.0560(4) 0.2844(2) 0.0741(3) 0.0377(8) Uani 1 1 d . . . . .
H01V H 0.012002 0.265440 0.001302 0.045 Uiso 1 1 calc R . . . .
C01W C 0.3780(4) 0.3536(2) 0.8139(3) 0.0378(8) Uani 1 1 d . . . . .
H01W H 0.451876 0.355898 0.800582 0.045 Uiso 1 1 calc R . . . .
C01X C 0.3595(4) 0.2940(2) 0.8700(3) 0.0400(8) Uani 1 1 d . . . . .
H01X H 0.420364 0.255498 0.894621 0.048 Uiso 1 1 calc R . . . .
C01Y C 0.8960(3) 0.5277(2) 0.8582(3) 0.0366(8) Uani 1 1 d . . . . .
H01Y H 0.947886 0.505996 0.927620 0.044 Uiso 1 1 calc R . . . .
C01Z C 0.2305(4) 0.6883(2) 0.8799(4) 0.0386(9) Uani 1 1 d . . . . .
H01Z H 0.216329 0.729584 0.916457 0.046 Uiso 1 1 calc R . . . .
C020 C 0.0443(4) 0.6085(2) 0.3020(4) 0.0423(9) Uani 1 1 d . . . . .
C021 C -0.0216(5) 0.6562(3) 0.2081(5) 0.0663(15) Uani 1 1 d . . . . .
H02A H -0.054316 0.627136 0.139824 0.099 Uiso 1 1 calc GR . . . .
H02B H 0.037505 0.693492 0.204973 0.099 Uiso 1 1 calc GR . . . .
H02C H -0.092715 0.680317 0.215779 0.099 Uiso 1 1 calc GR . . . .
H01R H 0.435(4) 0.579(2) 0.479(3) 0.026(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag01 P004 2.4535(9) . ?
Ag01 P005 2.4478(7) . ?
Ag01 N00Y 2.220(3) . ?
Ag01 C01R 2.615(3) . ?
P002 C00K 1.808(3) . ?
P002 C00S 1.822(3) . ?
P002 C00W 1.796(3) . ?
P002 C01R 1.740(3) . ?
P003 C00H 1.803(3) . ?
P003 C017 1.809(3) . ?
P003 C01G 1.807(3) . ?
P003 C01R 1.731(3) . ?
P004 C00S 1.843(3) . ?
P004 C010 1.821(3) . ?
P004 C01O 1.820(4) . ?
P005 C00M 1.824(4) . ?
P005 C017 1.844(3) . ?
P005 C01P 1.833(4) . ?
P006 F008 1.620(2) . ?
P006 F009 1.588(3) . ?
P006 F00B 1.591(3) . ?
P006 F00F 1.602(3) . ?
P006 F00G 1.585(3) . ?
P006 F00I 1.589(3) . ?
P007 F00A 1.589(4) . ?
P007 F00C 1.598(3) . ?
P007 F00D 1.607(3) . ?
P007 F00E 1.590(3) . ?
P007 F016 1.575(3) . ?
P007 F01I 1.577(4) . ?
C00H C00J 1.405(5) . ?
C00H C01L 1.390(5) . ?
C00J H00J 0.9500 . ?
C00J C00X 1.376(5) . ?
C00K C00T 1.407(5) . ?
C00K C00Z 1.402(5) . ?
C00L H00L 0.9500 . ?
C00L C00Q 1.382(6) . ?
C00L C01F 1.382(7) . ?
C00M C014 1.394(5) . ?
C00M C01H 1.400(5) . ?
C00N H00N 0.9500 . ?
C00N C01S 1.373(6) . ?
C00N C01X 1.388(6) . ?
C00O H00O 0.9500 . ?
C00O C00U 1.394(5) . ?
C00O C01A 1.385(6) . ?
C00P H00P 0.9500 . ?
C00P C00V 1.383(5) . ?
C00P C010 1.400(5) . ?
C00Q H00Q 0.9500 . ?
C00Q C015 1.396(5) . ?
C00R H00R 0.9500 . ?
C00R C01D 1.380(5) . ?
C00R C01G 1.407(5) . ?
C00S H00A 0.9900 . ?
C00S H00B 0.9900 . ?
C00T H00T 0.9500 . ?
C00T C011 1.381(5) . ?
C00U H00U 0.9500 . ?
C00U C01G 1.391(5) . ?
C00V H00V 0.9500 . ?
C00V C01V 1.381(6) . ?
C00W C01B 1.399(5) . ?
C00W C01J 1.387(5) . ?
C00X H00X 0.9500 . ?
C00X C01C 1.389(5) . ?
N00Y C020 1.146(5) . ?
C00Z H00Z 0.9500 . ?
C00Z C018 1.394(5) . ?
C010 C012 1.392(5) . ?
C011 H011 0.9500 . ?
C011 C01M 1.383(5) . ?
C012 H012 0.9500 . ?
C012 C01U 1.394(5) . ?
C013 H013 0.9500 . ?
C013 C01E 1.386(6) . ?
C013 C01T 1.379(6) . ?
C014 H014 0.9500 . ?
C014 C01K 1.390(5) . ?
C015 H015 0.9500 . ?
C015 C01O 1.393(5) . ?
C017 H01A 0.9900 . ?
C017 H01B 0.9900 . ?
C018 H018 0.9500 . ?
C018 C01M 1.383(5) . ?
C019 H019 0.9500 . ?
C019 C01P 1.391(5) . ?
C019 C01S 1.394(5) . ?
C01A H01C 0.9500 . ?
C01A C01D 1.390(6) . ?
C01B H01D 0.9500 . ?
C01B C01E 1.386(5) . ?
C01C H01E 0.9500 . ?
C01C C01Y 1.380(5) . ?
C01D H01F 0.9500 . ?
C01E H01G 0.9500 . ?
C01F H01H 0.9500 . ?
C01F C01N 1.393(6) . ?
C01H H01I 0.9500 . ?
C01H C01Q 1.400(5) . ?
C01J H01J 0.9500 . ?
C01J C01T 1.387(5) . ?
C01K H01K 0.9500 . ?
C01K C01Z 1.390(6) . ?
C01L H01L 0.9500 . ?
C01L C01Y 1.399(5) . ?
C01M H01M 0.9500 . ?
C01N H01N 0.9500 . ?
C01N C01O 1.401(5) . ?
C01P C01W 1.396(6) . ?
C01Q H01Q 0.9500 . ?
C01Q C01Z 1.379(6) . ?
C01R H01R 0.94(4) . ?
C01S H01S 0.9500 . ?
C01T H01T 0.9500 . ?
C01U H01U 0.9500 . ?
C01U C01V 1.390(6) . ?
C01V H01V 0.9500 . ?
C01W H01W 0.9500 . ?
C01W C01X 1.388(5) . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 0.9500 . ?
C020 C021 1.447(6) . ?
C021 H02A 0.9800 . ?
C021 H02B 0.9800 . ?
C021 H02C 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
P004 Ag01 C01R 89.20(8) . . ?
P005 Ag01 P004 111.18(3) . . ?
P005 Ag01 C01R 90.43(7) . . ?
N00Y Ag01 P004 119.49(10) . . ?
N00Y Ag01 P005 128.25(9) . . ?
N00Y Ag01 C01R 99.75(12) . . ?
C00K P002 C00S 104.34(16) . . ?
C00W P002 C00K 108.59(15) . . ?
C00W P002 C00S 105.93(15) . . ?
C01R P002 C00K 117.06(16) . . ?
C01R P002 C00S 111.74(16) . . ?
C01R P002 C00W 108.58(16) . . ?
C00H P003 C017 105.36(15) . . ?
C00H P003 C01G 107.49(16) . . ?
C01G P003 C017 106.59(16) . . ?
C01R P003 C00H 115.64(16) . . ?
C01R P003 C017 113.51(16) . . ?
C01R P003 C01G 107.76(16) . . ?
C00S P004 Ag01 100.75(11) . . ?
C010 P004 Ag01 126.54(12) . . ?
C010 P004 C00S 106.42(16) . . ?
C01O P004 Ag01 115.38(11) . . ?
C01O P004 C00S 103.52(16) . . ?
C01O P004 C010 101.85(16) . . ?
C00M P005 Ag01 121.46(13) . . ?
C00M P005 C017 103.96(17) . . ?
C00M P005 C01P 103.35(14) . . ?
C017 P005 Ag01 100.14(9) . . ?
C01P P005 Ag01 122.06(12) . . ?
C01P P005 C017 102.65(17) . . ?
F009 P006 F008 89.55(16) . . ?
F009 P006 F00B 91.7(2) . . ?
F009 P006 F00F 90.62(18) . . ?
F009 P006 F00I 90.0(2) . . ?
F00B P006 F008 89.98(14) . . ?
F00B P006 F00F 89.60(15) . . ?
F00F P006 F008 179.54(17) . . ?
F00G P006 F008 89.05(16) . . ?
F00G P006 F009 178.4(2) . . ?
F00G P006 F00B 89.1(2) . . ?
F00G P006 F00F 90.79(18) . . ?
F00G P006 F00I 89.2(2) . . ?
F00I P006 F008 89.98(15) . . ?
F00I P006 F00B 178.3(2) . . ?
F00I P006 F00F 90.45(16) . . ?
F00A P007 F00C 91.0(2) . . ?
F00A P007 F00D 179.2(2) . . ?
F00A P007 F00E 89.83(17) . . ?
F00C P007 F00D 88.15(18) . . ?
F00E P007 F00C 89.32(19) . . ?
F00E P007 F00D 90.31(19) . . ?
F016 P007 F00A 90.4(3) . . ?
F016 P007 F00C 177.3(3) . . ?
F016 P007 F00D 90.4(2) . . ?
F016 P007 F00E 88.4(2) . . ?
F016 P007 F01I 91.4(3) . . ?
F01I P007 F00A 91.6(2) . . ?
F01I P007 F00C 90.9(3) . . ?
F01I P007 F00D 88.3(2) . . ?
F01I P007 F00E 178.5(2) . . ?
C00J C00H P003 117.0(3) . . ?
C01L C00H P003 123.2(3) . . ?
C01L C00H C00J 119.8(3) . . ?
C00H C00J H00J 120.0 . . ?
C00X C00J C00H 120.0(3) . . ?
C00X C00J H00J 120.0 . . ?
C00T C00K P002 118.3(2) . . ?
C00Z C00K P002 121.6(3) . . ?
C00Z C00K C00T 120.1(3) . . ?
C00Q C00L H00L 119.9 . . ?
C00Q C00L C01F 120.2(4) . . ?
C01F C00L H00L 119.9 . . ?
C014 C00M P005 121.5(3) . . ?
C014 C00M C01H 119.9(3) . . ?
C01H C00M P005 118.6(3) . . ?
C01S C00N H00N 119.9 . . ?
C01S C00N C01X 120.2(4) . . ?
C01X C00N H00N 119.9 . . ?
C00U C00O H00O 119.9 . . ?
C01A C00O H00O 119.9 . . ?
C01A C00O C00U 120.3(4) . . ?
C00V C00P H00P 119.9 . . ?
C00V C00P C010 120.1(3) . . ?
C010 C00P H00P 119.9 . . ?
C00L C00Q H00Q 119.8 . . ?
C00L C00Q C015 120.4(4) . . ?
C015 C00Q H00Q 119.8 . . ?
C01D C00R H00R 120.0 . . ?
C01D C00R C01G 119.9(3) . . ?
C01G C00R H00R 120.0 . . ?
P002 C00S P004 111.66(17) . . ?
P002 C00S H00A 109.3 . . ?
P002 C00S H00B 109.3 . . ?
P004 C00S H00A 109.3 . . ?
P004 C00S H00B 109.3 . . ?
H00A C00S H00B 108.0 . . ?
C00K C00T H00T 120.3 . . ?
C011 C00T C00K 119.5(3) . . ?
C011 C00T H00T 120.3 . . ?
C00O C00U H00U 120.1 . . ?
C01G C00U C00O 119.9(3) . . ?
C01G C00U H00U 120.1 . . ?
C00P C00V H00V 120.0 . . ?
C01V C00V C00P 119.9(4) . . ?
C01V C00V H00V 120.0 . . ?
C01B C00W P002 115.8(2) . . ?
C01J C00W P002 124.3(3) . . ?
C01J C00W C01B 119.7(3) . . ?
C00J C00X H00X 120.0 . . ?
C00J C00X C01C 120.0(3) . . ?
C01C C00X H00X 120.0 . . ?
C020 N00Y Ag01 164.4(3) . . ?
C00K C00Z H00Z 120.6 . . ?
C018 C00Z C00K 118.9(3) . . ?
C018 C00Z H00Z 120.6 . . ?
C00P C010 P004 121.5(3) . . ?
C012 C010 P004 118.7(3) . . ?
C012 C010 C00P 119.6(3) . . ?
C00T C011 H011 119.7 . . ?
C00T C011 C01M 120.5(3) . . ?
C01M C011 H011 119.7 . . ?
C010 C012 H012 119.9 . . ?
C010 C012 C01U 120.2(4) . . ?
C01U C012 H012 119.9 . . ?
C01E C013 H013 119.7 . . ?
C01T C013 H013 119.7 . . ?
C01T C013 C01E 120.5(3) . . ?
C00M C014 H014 120.1 . . ?
C01K C014 C00M 119.8(4) . . ?
C01K C014 H014 120.1 . . ?
C00Q C015 H015 120.1 . . ?
C01O C015 C00Q 119.8(4) . . ?
C01O C015 H015 120.1 . . ?
P003 C017 P005 113.45(17) . . ?
P003 C017 H01A 108.9 . . ?
P003 C017 H01B 108.9 . . ?
P005 C017 H01A 108.9 . . ?
P005 C017 H01B 108.9 . . ?
H01A C017 H01B 107.7 . . ?
C00Z C018 H018 119.7 . . ?
C01M C018 C00Z 120.7(3) . . ?
C01M C018 H018 119.7 . . ?
C01P C019 H019 119.8 . . ?
C01P C019 C01S 120.4(4) . . ?
C01S C019 H019 119.8 . . ?
C00O C01A H01C 120.1 . . ?
C00O C01A C01D 119.9(3) . . ?
C01D C01A H01C 120.1 . . ?
C00W C01B H01D 119.8 . . ?
C01E C01B C00W 120.5(3) . . ?
C01E C01B H01D 119.8 . . ?
C00X C01C H01E 119.7 . . ?
C01Y C01C C00X 120.6(3) . . ?
C01Y C01C H01E 119.7 . . ?
C00R C01D C01A 120.4(3) . . ?
C00R C01D H01F 119.8 . . ?
C01A C01D H01F 119.8 . . ?
C013 C01E C01B 119.2(3) . . ?
C013 C01E H01G 120.4 . . ?
C01B C01E H01G 120.4 . . ?
C00L C01F H01H 119.9 . . ?
C00L C01F C01N 120.2(4) . . ?
C01N C01F H01H 119.9 . . ?
C00R C01G P003 117.0(3) . . ?
C00U C01G P003 123.3(3) . . ?
C00U C01G C00R 119.5(3) . . ?
C00M C01H H01I 120.2 . . ?
C01Q C01H C00M 119.5(3) . . ?
C01Q C01H H01I 120.2 . . ?
C00W C01J H01J 120.2 . . ?
C01T C01J C00W 119.5(3) . . ?
C01T C01J H01J 120.2 . . ?
C014 C01K H01K 119.8 . . ?
C014 C01K C01Z 120.4(4) . . ?
C01Z C01K H01K 119.8 . . ?
C00H C01L H01L 120.2 . . ?
C00H C01L C01Y 119.6(3) . . ?
C01Y C01L H01L 120.2 . . ?
C011 C01M H01M 119.9 . . ?
C018 C01M C011 120.3(3) . . ?
C018 C01M H01M 119.9 . . ?
C01F C01N H01N 120.0 . . ?
C01F C01N C01O 120.0(4) . . ?
C01O C01N H01N 120.0 . . ?
C015 C01O P004 125.2(3) . . ?
C015 C01O C01N 119.5(3) . . ?
C01N C01O P004 115.4(3) . . ?
C019 C01P P005 117.3(3) . . ?
C019 C01P C01W 119.2(3) . . ?
C01W C01P P005 123.5(3) . . ?
C01H C01Q H01Q 119.9 . . ?
C01Z C01Q C01H 120.2(4) . . ?
C01Z C01Q H01Q 119.9 . . ?
Ag01 C01R H01R 111(3) . . ?
P002 C01R Ag01 101.03(14) . . ?
P002 C01R H01R 112(3) . . ?
P003 C01R Ag01 100.15(14) . . ?
P003 C01R P002 128.3(2) . . ?
P003 C01R H01R 103(3) . . ?
C00N C01S C019 120.1(4) . . ?
C00N C01S H01S 120.0 . . ?
C019 C01S H01S 120.0 . . ?
C013 C01T C01J 120.6(4) . . ?
C013 C01T H01T 119.7 . . ?
C01J C01T H01T 119.7 . . ?
C012 C01U H01U 120.3 . . ?
C01V C01U C012 119.3(4) . . ?
C01V C01U H01U 120.3 . . ?
C00V C01V C01U 120.9(3) . . ?
C00V C01V H01V 119.6 . . ?
C01U C01V H01V 119.6 . . ?
C01P C01W H01W 120.0 . . ?
C01X C01W C01P 120.0(4) . . ?
C01X C01W H01W 120.0 . . ?
C00N C01X C01W 120.2(4) . . ?
C00N C01X H01X 119.9 . . ?
C01W C01X H01X 119.9 . . ?
C01C C01Y C01L 119.9(3) . . ?
C01C C01Y H01Y 120.0 . . ?
C01L C01Y H01Y 120.0 . . ?
C01K C01Z H01Z 119.9 . . ?
C01Q C01Z C01K 120.1(4) . . ?
C01Q C01Z H01Z 119.9 . . ?
N00Y C020 C021 177.9(5) . . ?
C020 C021 H02A 109.5 . . ?
C020 C021 H02B 109.5 . . ?
C020 C021 H02C 109.5 . . ?
H02A C021 H02B 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_i2t2111
_database_code_depnum_ccdc_archive 'CCDC 2172297'
loop_
_audit_author_name
_audit_author_address
'Leon Maser'
;MLU Halle Wittenberg
Germany
;
_audit_update_record             
;
2022-10-17 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_audit_creation_date             2021-07-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C51 H45 Ag I P4, F6 P, 0.5(C H2 Cl2), 1[CH2Cl2]'
_chemical_formula_sum            'C52.50 H48 Ag Cl3 F6 I P5'
_chemical_formula_weight         1288.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.0437(14)
_cell_length_b                   11.8271(5)
_cell_length_c                   40.075(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.918(4)
_cell_angle_gamma                90
_cell_volume                     10714.3(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1161
_cell_measurement_temperature    170
_cell_measurement_theta_max      29.295
_cell_measurement_theta_min      1.885
_shelx_estimated_absorpt_T_max   0.664
_shelx_estimated_absorpt_T_min   0.631
_exptl_absorpt_coefficient_mu    1.206
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4808
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.37
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            47682
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.200
_diffrn_reflns_theta_min         2.368
_diffrn_ambient_temperature      170
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11661
_reflns_number_total             14163
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE & Cie, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE & Cie, 2016)'
_computing_data_reduction        'X-Area 1.90 (STOE & Cie, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.074
_refine_diff_density_min         -1.465
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         14163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²+25.9404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1183
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: Cl1(0.5) Cl2(0.5) C3(0.5) H3A(0.5) H3B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C00S(H00S), C00T(H00T), C00U(H00U), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013),
 C014(H014), C015(H015), C016(H016), C017(H017), C018(H018), C019(H019),
 C01A(H01A), C01B(H01B), C01C(H01C), C01E(H01E), C01F(H01F), C01G(H01G),
 C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M),
 C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S),
 C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag01 Ag 0.43999(2) 0.74129(2) 0.34398(2) 0.03304(6) Uani 1 1 d . . . . .
I002 I 0.47699(2) 0.83446(2) 0.29366(2) 0.05810(9) Uani 1 1 d . . . . .
P003 P 0.48862(3) 0.75776(5) 0.40860(2) 0.02253(12) Uani 1 1 d . . . . .
P004 P 0.52714(3) 0.52087(5) 0.39585(2) 0.02181(12) Uani 1 1 d . . . . .
P005 P 0.41509(3) 0.44762(5) 0.33334(2) 0.02382(12) Uani 1 1 d . . . . .
P006 P 0.34024(3) 0.65751(6) 0.32725(2) 0.02891(14) Uani 1 1 d . . . . .
P007 P 0.35273(4) 0.41255(7) 0.45396(2) 0.03710(17) Uani 1 1 d . . . . .
F00A F 0.38938(9) 0.46495(18) 0.43039(5) 0.0464(4) Uani 1 1 d . . . . .
F00B F 0.38028(15) 0.2919(2) 0.45208(8) 0.0764(8) Uani 1 1 d . . . . .
F00C F 0.32367(15) 0.5313(2) 0.45414(9) 0.0847(10) Uani 1 1 d . . . . .
F00D F 0.31647(12) 0.3616(3) 0.47704(8) 0.0783(9) Uani 1 1 d . . . . .
C00F C 0.48034(11) 0.5207(2) 0.35221(6) 0.0246(4) Uani 1 1 d . . . . .
C00G C 0.39803(11) 0.4504(2) 0.28580(6) 0.0273(5) Uani 1 1 d . . . . .
C00H C 0.44577(11) 0.8160(2) 0.43444(6) 0.0247(5) Uani 1 1 d . . . . .
F00I F 0.40551(13) 0.4384(3) 0.48883(7) 0.0934(11) Uani 1 1 d . . . . .
C00J C 0.59790(11) 0.5746(2) 0.39693(7) 0.0269(5) Uani 1 1 d . . . . .
C00K C 0.50215(11) 0.6100(2) 0.42489(6) 0.0240(4) Uani 1 1 d . . . . .
C00L C 0.54107(11) 0.3830(2) 0.41626(7) 0.0263(5) Uani 1 1 d . . . . .
C00M C 0.41602(12) 0.3005(2) 0.34568(7) 0.0294(5) Uani 1 1 d . . . . .
F00N F 0.30057(12) 0.3839(3) 0.41761(8) 0.0876(10) Uani 1 1 d . . . . .
C00O C 0.56103(11) 0.8236(2) 0.42675(7) 0.0278(5) Uani 1 1 d . . . . .
C00P C 0.39813(12) 0.7560(2) 0.43802(8) 0.0324(5) Uani 1 1 d . . . . .
H00P H 0.391028 0.680410 0.429602 0.039 Uiso 1 1 calc R U . . .
C00Q C 0.29478(12) 0.7190(3) 0.35094(8) 0.0360(6) Uani 1 1 d . . . . .
C00R C 0.35269(12) 0.5102(2) 0.34313(7) 0.0295(5) Uani 1 1 d . . . . .
C00S C 0.45532(13) 0.9273(2) 0.44679(8) 0.0325(5) Uani 1 1 d . . . . .
H00S H 0.487591 0.969122 0.444558 0.039 Uiso 1 1 calc R U . . .
C00T C 0.35325(14) 0.3796(3) 0.26475(8) 0.0400(7) Uani 1 1 d . . . . .
H00T H 0.332562 0.331372 0.275469 0.048 Uiso 1 1 calc R U . . .
C00U C 0.42672(13) 0.5228(3) 0.26969(7) 0.0359(6) Uani 1 1 d . . . . .
H00U H 0.456577 0.572490 0.283769 0.043 Uiso 1 1 calc R U . . .
C00V C 0.28937(13) 0.6424(3) 0.28160(8) 0.0375(6) Uani 1 1 d . . . . .
C00W C 0.56570(14) 0.1665(3) 0.44379(9) 0.0418(7) Uani 1 1 d . . . . .
H00W H 0.574520 0.092546 0.453386 0.050 Uiso 1 1 calc R U . . .
C00X C 0.60902(14) 0.6130(3) 0.36705(9) 0.0403(7) Uani 1 1 d . . . . .
H00X H 0.578666 0.611090 0.344455 0.048 Uiso 1 1 calc R U . . .
C00Y C 0.59305(13) 0.8197(3) 0.46330(8) 0.0357(6) Uani 1 1 d . . . . .
H00Y H 0.576238 0.786101 0.479202 0.043 Uiso 1 1 calc R U . . .
C00Z C 0.52737(13) 0.3532(2) 0.44615(8) 0.0338(6) Uani 1 1 d . . . . .
H00Z H 0.509765 0.406698 0.457172 0.041 Uiso 1 1 calc R U . . .
C010 C 0.58545(13) 0.8735(2) 0.40359(9) 0.0351(6) Uani 1 1 d . . . . .
H010 H 0.563641 0.876462 0.378891 0.042 Uiso 1 1 calc R U . . .
C011 C 0.57887(16) 0.1959(3) 0.41400(10) 0.0435(7) Uani 1 1 d . . . . .
H011 H 0.596455 0.141913 0.403122 0.052 Uiso 1 1 calc R U . . .
C012 C 0.64270(13) 0.5787(3) 0.43014(9) 0.0404(7) Uani 1 1 d . . . . .
H012 H 0.635527 0.551562 0.450614 0.048 Uiso 1 1 calc R U . . .
C013 C 0.53971(15) 0.2441(3) 0.45975(9) 0.0421(7) Uani 1 1 d . . . . .
H013 H 0.530261 0.222867 0.480052 0.051 Uiso 1 1 calc R U . . .
C014 C 0.56667(14) 0.3034(3) 0.39989(9) 0.0381(6) Uani 1 1 d . . . . .
H014 H 0.575534 0.323308 0.379279 0.046 Uiso 1 1 calc R U . . .
C015 C 0.42420(17) 0.0746(3) 0.36524(10) 0.0512(9) Uani 1 1 d . . . . .
H015 H 0.426345 -0.003045 0.371643 0.061 Uiso 1 1 calc R U . . .
C016 C 0.36102(14) 0.8060(3) 0.45381(9) 0.0395(6) Uani 1 1 d . . . . .
H016 H 0.329089 0.764178 0.456507 0.047 Uiso 1 1 calc R U . . .
C017 C 0.37044(14) 0.9166(3) 0.46561(8) 0.0392(7) Uani 1 1 d . . . . .
H017 H 0.344487 0.950997 0.475934 0.047 Uiso 1 1 calc R U . . .
C018 C 0.44407(14) 0.2236(3) 0.33026(10) 0.0421(7) Uani 1 1 d . . . . .
H018 H 0.460595 0.248719 0.313143 0.051 Uiso 1 1 calc R U . . .
C019 C 0.39311(16) 0.2637(3) 0.37119(8) 0.0414(7) Uani 1 1 d . . . . .
H019 H 0.374211 0.315563 0.381946 0.050 Uiso 1 1 calc R U . . .
C01A C 0.41165(15) 0.5227(3) 0.23272(8) 0.0460(8) Uani 1 1 d . . . . .
H01A H 0.430928 0.572754 0.221639 0.055 Uiso 1 1 calc R U . . .
C01B C 0.41758(15) 0.9772(3) 0.46241(8) 0.0393(6) Uani 1 1 d . . . . .
H01B H 0.424281 1.052791 0.470843 0.047 Uiso 1 1 calc R U . . .
C01C C 0.30329(16) 0.6950(4) 0.25468(9) 0.0482(8) Uani 1 1 d . . . . .
H01C H 0.338140 0.739468 0.260077 0.058 Uiso 1 1 calc R U . . .
C01E C 0.29341(16) 0.8374(3) 0.35107(9) 0.0471(8) Uani 1 1 d . . . . .
H01E H 0.315878 0.879290 0.339894 0.057 Uiso 1 1 calc R U . . .
C01F C 0.70856(15) 0.6594(3) 0.40316(13) 0.0537(10) Uani 1 1 d . . . . .
H01F H 0.746457 0.688197 0.405206 0.064 Uiso 1 1 calc R U . . .
C01G C 0.44781(17) 0.1106(3) 0.33990(11) 0.0526(9) Uani 1 1 d . . . . .
H01G H 0.466461 0.057980 0.329222 0.063 Uiso 1 1 calc R U . . .
C01H C 0.67419(14) 0.9141(3) 0.45328(12) 0.0540(10) Uani 1 1 d . . . . .
H01H H 0.713038 0.944478 0.462378 0.065 Uiso 1 1 calc R U . . .
C01I C 0.64269(15) 0.9195(3) 0.41694(12) 0.0489(9) Uani 1 1 d . . . . .
H01I H 0.659812 0.954062 0.401336 0.059 Uiso 1 1 calc R U . . .
C01J C 0.39800(19) 0.1496(3) 0.38097(9) 0.0528(9) Uani 1 1 d . . . . .
H01J H 0.382927 0.124318 0.398726 0.063 Uiso 1 1 calc R U . . .
C01K C 0.69779(14) 0.6228(3) 0.43305(11) 0.0521(9) Uani 1 1 d . . . . .
H01K H 0.727997 0.627794 0.455645 0.063 Uiso 1 1 calc R U . . .
C01L C 0.33908(17) 0.3797(3) 0.22817(9) 0.0507(8) Uani 1 1 d . . . . .
H01L H 0.308736 0.331373 0.213894 0.061 Uiso 1 1 calc R U . . .
C01M C 0.64961(14) 0.8654(3) 0.47591(10) 0.0471(8) Uani 1 1 d . . . . .
H01M H 0.671511 0.862769 0.500601 0.056 Uiso 1 1 calc R U . . .
C01N C 0.36871(17) 0.4496(4) 0.21247(8) 0.0511(9) Uani 1 1 d . . . . .
H01N H 0.359526 0.447435 0.187464 0.061 Uiso 1 1 calc R U . . .
C01O C 0.26282(15) 0.6588(4) 0.36781(10) 0.0488(8) Uani 1 1 d . . . . .
H01O H 0.263417 0.578490 0.367759 0.059 Uiso 1 1 calc R U . . .
C01P C 0.66483(17) 0.6544(3) 0.37038(12) 0.0534(9) Uani 1 1 d . . . . .
H01P H 0.672797 0.679316 0.349920 0.064 Uiso 1 1 calc R U . . .
C01Q C 0.23774(16) 0.5775(4) 0.27330(10) 0.0538(9) Uani 1 1 d . . . . .
H01Q H 0.227567 0.541599 0.291637 0.065 Uiso 1 1 calc R U . . .
C01R C 0.22952(17) 0.7169(5) 0.38500(12) 0.0637(12) Uani 1 1 d . . . . .
H01R H 0.208398 0.675692 0.397185 0.076 Uiso 1 1 calc R U . . .
C01S C 0.2656(2) 0.6824(5) 0.21918(10) 0.0665(13) Uani 1 1 d . . . . .
H01S H 0.275170 0.718525 0.200654 0.080 Uiso 1 1 calc R U . . .
C01T C 0.22717(17) 0.8333(4) 0.38436(11) 0.0645(13) Uani 1 1 d . . . . .
H01T H 0.203580 0.872126 0.395475 0.077 Uiso 1 1 calc R U . . .
C01U C 0.21576(19) 0.6187(4) 0.21138(10) 0.0680(13) Uani 1 1 d . . . . .
H01U H 0.190716 0.610701 0.187367 0.082 Uiso 1 1 calc R U . . .
C01V C 0.20106(18) 0.5656(4) 0.23773(12) 0.0673(13) Uani 1 1 d . . . . .
H01V H 0.166176 0.521031 0.231904 0.081 Uiso 1 1 calc R U . . .
C01W C 0.25910(19) 0.8934(4) 0.36758(11) 0.0626(12) Uani 1 1 d . . . . .
H01W H 0.257640 0.973688 0.367298 0.075 Uiso 1 1 calc R U . . .
Cl1 Cl 0.2217(3) 0.8467(4) 0.47914(19) 0.096(2) Uani 0.5 1 d . . P A -1
Cl2 Cl 0.2824(2) 0.6618(6) 0.52359(13) 0.096(2) Uani 0.5 1 d . . P A -1
C3 C 0.2293(3) 0.7005(8) 0.4824(2) 0.0549(18) Uani 0.5 1 d . . P A -1
H3A H 0.241759 0.671782 0.462821 0.066 Uiso 0.5 1 calc R U P A -1
H3B H 0.190731 0.665758 0.480102 0.066 Uiso 0.5 1 calc R U P A -1
H00A H 0.4640(13) 0.577(3) 0.4259(8) 0.022(7) Uiso 1 1 d . . . . .
H00C H 0.3173(14) 0.461(3) 0.3327(8) 0.024(7) Uiso 1 1 d . . . . .
H00F H 0.4985(14) 0.531(3) 0.3370(9) 0.028(8) Uiso 1 1 d . . . . .
H00D H 0.3606(14) 0.505(3) 0.3677(9) 0.026(8) Uiso 1 1 d . . . . .
H00B H 0.5294(15) 0.608(3) 0.4473(9) 0.031(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag01 I002 2.7009(3) . ?
Ag01 P003 2.4595(6) . ?
Ag01 P006 2.4674(8) . ?
P003 C00H 1.826(3) . ?
P003 C00K 1.855(3) . ?
P003 C00O 1.818(3) . ?
P004 C00F 1.727(2) . ?
P004 C00J 1.803(3) . ?
P004 C00K 1.818(3) . ?
P004 C00L 1.803(3) . ?
P005 C00F 1.724(3) . ?
P005 C00G 1.808(3) . ?
P005 C00M 1.807(3) . ?
P005 C00R 1.831(3) . ?
P006 C00Q 1.825(3) . ?
P006 C00R 1.844(3) . ?
P006 C00V 1.830(3) . ?
P007 F00A 1.619(2) . ?
P007 F00B 1.586(3) . ?
P007 F00C 1.570(3) . ?
P007 F00D 1.590(2) . ?
P007 F00I 1.565(3) . ?
P007 F00N 1.602(3) . ?
C00F H00F 0.87(3) . ?
C00G C00T 1.398(4) . ?
C00G C00U 1.389(4) . ?
C00H C00P 1.396(4) . ?
C00H C00S 1.397(4) . ?
C00J C00X 1.389(4) . ?
C00J C012 1.399(4) . ?
C00K H00A 1.01(3) . ?
C00K H00B 0.92(4) . ?
C00L C00Z 1.392(4) . ?
C00L C014 1.404(4) . ?
C00M C018 1.396(4) . ?
C00M C019 1.386(4) . ?
C00O C00Y 1.404(4) . ?
C00O C010 1.387(4) . ?
C00P H00P 0.9500 . ?
C00P C016 1.390(4) . ?
C00Q C01E 1.401(5) . ?
C00Q C01O 1.382(5) . ?
C00R H00C 1.00(3) . ?
C00R H00D 0.94(3) . ?
C00S H00S 0.9500 . ?
C00S C01B 1.397(4) . ?
C00T H00T 0.9500 . ?
C00T C01L 1.387(4) . ?
C00U H00U 0.9500 . ?
C00U C01A 1.400(4) . ?
C00V C01C 1.381(5) . ?
C00V C01Q 1.400(5) . ?
C00W H00W 0.9500 . ?
C00W C011 1.380(5) . ?
C00W C013 1.383(5) . ?
C00X H00X 0.9500 . ?
C00X C01P 1.391(5) . ?
C00Y H00Y 0.9500 . ?
C00Y C01M 1.389(4) . ?
C00Z H00Z 0.9500 . ?
C00Z C013 1.393(4) . ?
C010 H010 0.9500 . ?
C010 C01I 1.405(4) . ?
C011 H011 0.9500 . ?
C011 C014 1.382(4) . ?
C012 H012 0.9500 . ?
C012 C01K 1.391(5) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C015 C01G 1.388(6) . ?
C015 C01J 1.361(6) . ?
C016 H016 0.9500 . ?
C016 C017 1.382(5) . ?
C017 H017 0.9500 . ?
C017 C01B 1.383(5) . ?
C018 H018 0.9500 . ?
C018 C01G 1.385(5) . ?
C019 H019 0.9500 . ?
C019 C01J 1.399(4) . ?
C01A H01A 0.9500 . ?
C01A C01N 1.379(5) . ?
C01B H01B 0.9500 . ?
C01C H01C 0.9500 . ?
C01C C01S 1.410(5) . ?
C01E H01E 0.9500 . ?
C01E C01W 1.389(5) . ?
C01F H01F 0.9500 . ?
C01F C01K 1.378(6) . ?
C01F C01P 1.376(6) . ?
C01G H01G 0.9500 . ?
C01H H01H 0.9500 . ?
C01H C01I 1.396(6) . ?
C01H C01M 1.367(6) . ?
C01I H01I 0.9500 . ?
C01J H01J 0.9500 . ?
C01K H01K 0.9500 . ?
C01L H01L 0.9500 . ?
C01L C01N 1.375(6) . ?
C01M H01M 0.9500 . ?
C01N H01N 0.9500 . ?
C01O H01O 0.9500 . ?
C01O C01R 1.401(5) . ?
C01P H01P 0.9500 . ?
C01Q H01Q 0.9500 . ?
C01Q C01V 1.405(5) . ?
C01R H01R 0.9500 . ?
C01R C01T 1.378(7) . ?
C01S H01S 0.9500 . ?
C01S C01U 1.360(7) . ?
C01T H01T 0.9500 . ?
C01T C01W 1.378(7) . ?
C01U H01U 0.9500 . ?
C01U C01V 1.374(8) . ?
C01V H01V 0.9500 . ?
C01W H01W 0.9500 . ?
Cl1 C3 1.738(10) . ?
Cl2 C3 1.769(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P003 Ag01 I002 126.477(18) . . ?
P003 Ag01 P006 112.79(2) . . ?
P006 Ag01 I002 119.864(19) . . ?
C00H P003 Ag01 117.99(8) . . ?
C00H P003 C00K 102.76(12) . . ?
C00K P003 Ag01 105.04(8) . . ?
C00O P003 Ag01 120.14(10) . . ?
C00O P003 C00H 105.06(12) . . ?
C00O P003 C00K 103.52(12) . . ?
C00F P004 C00J 107.97(13) . . ?
C00F P004 C00K 113.92(12) . . ?
C00F P004 C00L 114.48(12) . . ?
C00J P004 C00K 107.17(12) . . ?
C00J P004 C00L 106.25(12) . . ?
C00L P004 C00K 106.56(12) . . ?
C00F P005 C00G 107.40(12) . . ?
C00F P005 C00M 116.00(12) . . ?
C00F P005 C00R 113.14(13) . . ?
C00G P005 C00R 108.06(12) . . ?
C00M P005 C00G 106.46(12) . . ?
C00M P005 C00R 105.37(13) . . ?
C00Q P006 Ag01 113.41(10) . . ?
C00Q P006 C00R 104.63(14) . . ?
C00Q P006 C00V 104.14(13) . . ?
C00R P006 Ag01 104.90(9) . . ?
C00V P006 Ag01 124.58(12) . . ?
C00V P006 C00R 103.14(14) . . ?
F00B P007 F00A 89.85(13) . . ?
F00B P007 F00D 90.41(15) . . ?
F00B P007 F00N 88.65(19) . . ?
F00C P007 F00A 89.52(13) . . ?
F00C P007 F00B 177.6(2) . . ?
F00C P007 F00D 90.22(15) . . ?
F00C P007 F00N 89.0(2) . . ?
F00D P007 F00A 179.70(16) . . ?
F00D P007 F00N 91.96(17) . . ?
F00I P007 F00A 90.53(15) . . ?
F00I P007 F00B 89.6(2) . . ?
F00I P007 F00C 92.8(2) . . ?
F00I P007 F00D 89.62(18) . . ?
F00I P007 F00N 177.7(2) . . ?
F00N P007 F00A 87.91(14) . . ?
P004 C00F H00F 114(2) . . ?
P005 C00F P004 128.77(16) . . ?
P005 C00F H00F 111(2) . . ?
C00T C00G P005 118.5(2) . . ?
C00U C00G P005 122.1(2) . . ?
C00U C00G C00T 119.4(3) . . ?
C00P C00H P003 120.49(19) . . ?
C00P C00H C00S 119.0(2) . . ?
C00S C00H P003 120.0(2) . . ?
C00X C00J P004 123.5(2) . . ?
C00X C00J C012 119.8(3) . . ?
C012 C00J P004 116.7(2) . . ?
P003 C00K H00A 109.2(17) . . ?
P003 C00K H00B 111(2) . . ?
P004 C00K P003 112.19(13) . . ?
P004 C00K H00A 107.5(17) . . ?
P004 C00K H00B 109(2) . . ?
H00A C00K H00B 108(3) . . ?
C00Z C00L P004 123.9(2) . . ?
C00Z C00L C014 120.1(3) . . ?
C014 C00L P004 116.0(2) . . ?
C018 C00M P005 118.0(2) . . ?
C019 C00M P005 122.2(2) . . ?
C019 C00M C018 119.7(3) . . ?
C00Y C00O P003 120.9(2) . . ?
C010 C00O P003 118.7(2) . . ?
C010 C00O C00Y 120.4(3) . . ?
C00H C00P H00P 119.8 . . ?
C016 C00P C00H 120.4(3) . . ?
C016 C00P H00P 119.8 . . ?
C01E C00Q P006 114.8(3) . . ?
C01O C00Q P006 125.5(3) . . ?
C01O C00Q C01E 119.7(3) . . ?
P005 C00R P006 110.88(15) . . ?
P005 C00R H00C 108.6(18) . . ?
P005 C00R H00D 108.2(19) . . ?
P006 C00R H00C 113.0(18) . . ?
P006 C00R H00D 112(2) . . ?
H00C C00R H00D 104(3) . . ?
C00H C00S H00S 119.9 . . ?
C01B C00S C00H 120.2(3) . . ?
C01B C00S H00S 119.9 . . ?
C00G C00T H00T 120.1 . . ?
C01L C00T C00G 119.9(3) . . ?
C01L C00T H00T 120.1 . . ?
C00G C00U H00U 120.0 . . ?
C00G C00U C01A 120.0(3) . . ?
C01A C00U H00U 120.0 . . ?
C01C C00V P006 118.6(3) . . ?
C01C C00V C01Q 119.5(3) . . ?
C01Q C00V P006 121.8(3) . . ?
C011 C00W H00W 119.8 . . ?
C011 C00W C013 120.4(3) . . ?
C013 C00W H00W 119.8 . . ?
C00J C00X H00X 120.2 . . ?
C00J C00X C01P 119.7(3) . . ?
C01P C00X H00X 120.2 . . ?
C00O C00Y H00Y 120.4 . . ?
C01M C00Y C00O 119.2(3) . . ?
C01M C00Y H00Y 120.4 . . ?
C00L C00Z H00Z 120.3 . . ?
C00L C00Z C013 119.4(3) . . ?
C013 C00Z H00Z 120.3 . . ?
C00O C010 H010 120.2 . . ?
C00O C010 C01I 119.5(3) . . ?
C01I C010 H010 120.2 . . ?
C00W C011 H011 119.8 . . ?
C00W C011 C014 120.5(3) . . ?
C014 C011 H011 119.8 . . ?
C00J C012 H012 120.2 . . ?
C01K C012 C00J 119.7(3) . . ?
C01K C012 H012 120.2 . . ?
C00W C013 C00Z 120.2(3) . . ?
C00W C013 H013 119.9 . . ?
C00Z C013 H013 119.9 . . ?
C00L C014 H014 120.3 . . ?
C011 C014 C00L 119.4(3) . . ?
C011 C014 H014 120.3 . . ?
C01G C015 H015 119.7 . . ?
C01J C015 H015 119.7 . . ?
C01J C015 C01G 120.5(3) . . ?
C00P C016 H016 119.9 . . ?
C017 C016 C00P 120.2(3) . . ?
C017 C016 H016 119.9 . . ?
C016 C017 H017 119.9 . . ?
C016 C017 C01B 120.2(3) . . ?
C01B C017 H017 119.9 . . ?
C00M C018 H018 120.0 . . ?
C01G C018 C00M 120.0(4) . . ?
C01G C018 H018 120.0 . . ?
C00M C019 H019 120.2 . . ?
C00M C019 C01J 119.6(3) . . ?
C01J C019 H019 120.2 . . ?
C00U C01A H01A 120.2 . . ?
C01N C01A C00U 119.7(3) . . ?
C01N C01A H01A 120.2 . . ?
C00S C01B H01B 120.0 . . ?
C017 C01B C00S 120.0(3) . . ?
C017 C01B H01B 120.0 . . ?
C00V C01C H01C 120.1 . . ?
C00V C01C C01S 119.8(4) . . ?
C01S C01C H01C 120.1 . . ?
C00Q C01E H01E 120.1 . . ?
C01W C01E C00Q 119.8(4) . . ?
C01W C01E H01E 120.1 . . ?
C01K C01F H01F 119.7 . . ?
C01P C01F H01F 119.7 . . ?
C01P C01F C01K 120.5(3) . . ?
C015 C01G H01G 120.1 . . ?
C018 C01G C015 119.7(4) . . ?
C018 C01G H01G 120.1 . . ?
C01I C01H H01H 119.7 . . ?
C01M C01H H01H 119.7 . . ?
C01M C01H C01I 120.5(3) . . ?
C010 C01I H01I 120.3 . . ?
C01H C01I C010 119.5(3) . . ?
C01H C01I H01I 120.3 . . ?
C015 C01J C019 120.5(4) . . ?
C015 C01J H01J 119.8 . . ?
C019 C01J H01J 119.8 . . ?
C012 C01K H01K 120.0 . . ?
C01F C01K C012 120.0(3) . . ?
C01F C01K H01K 120.0 . . ?
C00T C01L H01L 119.8 . . ?
C01N C01L C00T 120.4(3) . . ?
C01N C01L H01L 119.8 . . ?
C00Y C01M H01M 119.5 . . ?
C01H C01M C00Y 120.9(3) . . ?
C01H C01M H01M 119.5 . . ?
C01A C01N H01N 119.7 . . ?
C01L C01N C01A 120.5(3) . . ?
C01L C01N H01N 119.7 . . ?
C00Q C01O H01O 120.2 . . ?
C00Q C01O C01R 119.6(4) . . ?
C01R C01O H01O 120.2 . . ?
C00X C01P H01P 119.8 . . ?
C01F C01P C00X 120.3(4) . . ?
C01F C01P H01P 119.8 . . ?
C00V C01Q H01Q 120.2 . . ?
C00V C01Q C01V 119.7(4) . . ?
C01V C01Q H01Q 120.2 . . ?
C01O C01R H01R 119.8 . . ?
C01T C01R C01O 120.5(4) . . ?
C01T C01R H01R 119.8 . . ?
C01C C01S H01S 119.9 . . ?
C01U C01S C01C 120.2(4) . . ?
C01U C01S H01S 119.9 . . ?
C01R C01T H01T 120.1 . . ?
C01W C01T C01R 119.9(4) . . ?
C01W C01T H01T 120.1 . . ?
C01S C01U H01U 119.5 . . ?
C01S C01U C01V 120.9(4) . . ?
C01V C01U H01U 119.5 . . ?
C01Q C01V H01V 120.1 . . ?
C01U C01V C01Q 119.8(4) . . ?
C01U C01V H01V 120.1 . . ?
C01E C01W H01W 119.8 . . ?
C01T C01W C01E 120.5(4) . . ?
C01T C01W H01W 119.8 . . ?
Cl1 C3 Cl2 110.6(6) . . ?
Cl1 C3 H3A 109.5 . . ?
Cl1 C3 H3B 109.5 . . ?
Cl2 C3 H3A 109.5 . . ?
Cl2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag01 P003 C00H C00P 68.2(2) . . . . ?
Ag01 P003 C00H C00S -103.2(2) . . . . ?
Ag01 P003 C00K P004 40.90(14) . . . . ?
Ag01 P003 C00O C00Y -170.95(18) . . . . ?
Ag01 P003 C00O C010 6.0(3) . . . . ?
Ag01 P006 C00Q C01E 48.9(2) . . . . ?
Ag01 P006 C00Q C01O -131.4(3) . . . . ?
Ag01 P006 C00R P005 -42.78(15) . . . . ?
Ag01 P006 C00V C01C -9.7(3) . . . . ?
Ag01 P006 C00V C01Q 169.0(2) . . . . ?
P003 C00H C00P C016 -171.9(2) . . . . ?
P003 C00H C00S C01B 171.5(2) . . . . ?
P003 C00O C00Y C01M 176.4(2) . . . . ?
P003 C00O C010 C01I -176.6(2) . . . . ?
P004 C00J C00X C01P 179.3(3) . . . . ?
P004 C00J C012 C01K -177.8(3) . . . . ?
P004 C00L C00Z C013 179.7(2) . . . . ?
P004 C00L C014 C011 179.8(3) . . . . ?
P005 C00G C00T C01L 180.0(3) . . . . ?
P005 C00G C00U C01A -179.5(3) . . . . ?
P005 C00M C018 C01G 177.6(3) . . . . ?
P005 C00M C019 C01J -176.5(3) . . . . ?
P006 C00Q C01E C01W 178.5(3) . . . . ?
P006 C00Q C01O C01R -179.8(3) . . . . ?
P006 C00V C01C C01S 178.4(3) . . . . ?
P006 C00V C01Q C01V -178.0(3) . . . . ?
C00F P004 C00J C00X 2.8(3) . . . . ?
C00F P004 C00J C012 -178.5(2) . . . . ?
C00F P004 C00K P003 -55.11(17) . . . . ?
C00F P004 C00L C00Z -119.9(2) . . . . ?
C00F P004 C00L C014 59.4(2) . . . . ?
C00F P005 C00G C00T 168.3(2) . . . . ?
C00F P005 C00G C00U -13.6(3) . . . . ?
C00F P005 C00M C018 -76.2(3) . . . . ?
C00F P005 C00M C019 99.9(3) . . . . ?
C00F P005 C00R P006 58.72(18) . . . . ?
C00G P005 C00F P004 -164.11(17) . . . . ?
C00G P005 C00M C018 43.2(3) . . . . ?
C00G P005 C00M C019 -140.7(2) . . . . ?
C00G P005 C00R P006 -60.05(17) . . . . ?
C00G C00T C01L C01N -0.2(6) . . . . ?
C00G C00U C01A C01N -0.7(5) . . . . ?
C00H P003 C00K P004 164.90(13) . . . . ?
C00H P003 C00O C00Y 53.1(2) . . . . ?
C00H P003 C00O C010 -129.9(2) . . . . ?
C00H C00P C016 C017 1.1(5) . . . . ?
C00H C00S C01B C017 -0.2(5) . . . . ?
C00J P004 C00F P005 161.76(17) . . . . ?
C00J P004 C00K P003 64.25(16) . . . . ?
C00J P004 C00L C00Z 121.0(2) . . . . ?
C00J P004 C00L C014 -59.7(2) . . . . ?
C00J C00X C01P C01F -1.3(6) . . . . ?
C00J C012 C01K C01F -1.8(5) . . . . ?
C00K P003 C00H C00P -46.8(2) . . . . ?
C00K P003 C00H C00S 141.8(2) . . . . ?
C00K P003 C00O C00Y -54.3(2) . . . . ?
C00K P003 C00O C010 122.6(2) . . . . ?
C00K P004 C00F P005 -79.3(2) . . . . ?
C00K P004 C00J C00X -120.3(3) . . . . ?
C00K P004 C00J C012 58.4(2) . . . . ?
C00K P004 C00L C00Z 7.0(3) . . . . ?
C00K P004 C00L C014 -173.8(2) . . . . ?
C00L P004 C00F P005 43.7(2) . . . . ?
C00L P004 C00J C00X 126.1(3) . . . . ?
C00L P004 C00J C012 -55.2(2) . . . . ?
C00L P004 C00K P003 177.67(12) . . . . ?
C00L C00Z C013 C00W 0.4(5) . . . . ?
C00M P005 C00F P004 -45.2(2) . . . . ?
C00M P005 C00G C00T 43.5(3) . . . . ?
C00M P005 C00G C00U -138.5(2) . . . . ?
C00M P005 C00R P006 -173.55(13) . . . . ?
C00M C018 C01G C015 -0.8(5) . . . . ?
C00M C019 C01J C015 -1.0(5) . . . . ?
C00O P003 C00H C00P -154.8(2) . . . . ?
C00O P003 C00H C00S 33.8(2) . . . . ?
C00O P003 C00K P004 -85.93(15) . . . . ?
C00O C00Y C01M C01H 0.1(5) . . . . ?
C00O C010 C01I C01H 0.2(5) . . . . ?
C00P C00H C00S C01B -0.1(4) . . . . ?
C00P C016 C017 C01B -1.3(5) . . . . ?
C00Q P006 C00R P005 -162.41(14) . . . . ?
C00Q P006 C00V C01C 122.5(3) . . . . ?
C00Q P006 C00V C01Q -58.8(3) . . . . ?
C00Q C01E C01W C01T 1.1(6) . . . . ?
C00Q C01O C01R C01T 1.8(6) . . . . ?
C00R P005 C00F P004 76.7(2) . . . . ?
C00R P005 C00G C00T -69.3(3) . . . . ?
C00R P005 C00G C00U 108.7(3) . . . . ?
C00R P005 C00M C018 157.8(2) . . . . ?
C00R P005 C00M C019 -26.0(3) . . . . ?
C00R P006 C00Q C01E 162.7(2) . . . . ?
C00R P006 C00Q C01O -17.7(3) . . . . ?
C00R P006 C00V C01C -128.5(3) . . . . ?
C00R P006 C00V C01Q 50.2(3) . . . . ?
C00S C00H C00P C016 -0.4(4) . . . . ?
C00T C00G C00U C01A -1.4(5) . . . . ?
C00T C01L C01N C01A -1.9(6) . . . . ?
C00U C00G C00T C01L 1.9(5) . . . . ?
C00U C01A C01N C01L 2.4(6) . . . . ?
C00V P006 C00Q C01E -89.4(3) . . . . ?
C00V P006 C00Q C01O 90.2(3) . . . . ?
C00V P006 C00R P005 88.91(17) . . . . ?
C00V C01C C01S C01U 0.0(6) . . . . ?
C00V C01Q C01V C01U -0.6(6) . . . . ?
C00W C011 C014 C00L 0.4(5) . . . . ?
C00X C00J C012 C01K 0.9(5) . . . . ?
C00Y C00O C010 C01I 0.3(4) . . . . ?
C00Z C00L C014 C011 -0.9(5) . . . . ?
C010 C00O C00Y C01M -0.5(4) . . . . ?
C011 C00W C013 C00Z -0.9(5) . . . . ?
C012 C00J C00X C01P 0.6(5) . . . . ?
C013 C00W C011 C014 0.5(5) . . . . ?
C014 C00L C00Z C013 0.5(4) . . . . ?
C016 C017 C01B C00S 0.9(5) . . . . ?
C018 C00M C019 C01J -0.5(5) . . . . ?
C019 C00M C018 C01G 1.4(5) . . . . ?
C01C C00V C01Q C01V 0.6(5) . . . . ?
C01C C01S C01U C01V 0.0(7) . . . . ?
C01E C00Q C01O C01R -0.2(5) . . . . ?
C01G C015 C01J C019 1.7(6) . . . . ?
C01I C01H C01M C00Y 0.4(5) . . . . ?
C01J C015 C01G C018 -0.8(5) . . . . ?
C01K C01F C01P C00X 0.4(6) . . . . ?
C01M C01H C01I C010 -0.6(5) . . . . ?
C01O C00Q C01E C01W -1.2(5) . . . . ?
C01O C01R C01T C01W -1.9(6) . . . . ?
C01P C01F C01K C012 1.1(6) . . . . ?
C01Q C00V C01C C01S -0.3(5) . . . . ?
C01R C01T C01W C01E 0.4(6) . . . . ?
C01S C01U C01V C01Q 0.3(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.445 0.750 328.6 88.5 '2 CH2Cl2'
2 0.000 0.555 0.250 328.6 87.1 '2 CH2Cl2'
3 0.500 -0.055 0.750 328.6 88.5 '2 CH2Cl2'
4 0.500 0.055 0.250 328.6 87.1 '2 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# 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_lmcdp259_0ma_neu_a
_database_code_depnum_ccdc_archive 'CCDC 2172298'
loop_
_audit_author_name
_audit_author_address
'L. Maser'
;MLU Halle Wittenberg
Germany
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_audit_creation_date             2019-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_audit_contact_author            'L. Maser'
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H45 Cl Cu P4, F6 P, 1.5(C H2 Cl2)'
_chemical_formula_sum            'C52.50 H48 Cl4 Cu F6 P5'
_chemical_formula_weight         1153.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.7110(10)
_cell_length_b                   11.7151(5)
_cell_length_c                   38.1889(19)
_cell_angle_alpha                90
_cell_angle_beta                 105.7150(10)
_cell_angle_gamma                90
_cell_volume                     10211.5(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.362
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.920
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0945 before and 0.0599 after correction. The Ratio of minimum to maximum transmission is 0.7414. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4712
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            62444
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.427
_diffrn_reflns_theta_min         2.124
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'Photon 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CMOS active pixel sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'fixed-chi goniometer'
_diffrn_measurement_device_type  'D8 Quest (Bruker AXS Inc.)'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'I\mS Microfocus Source'
_diffrn_source_type              'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7472
_reflns_number_total             10472
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v3.0.26'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         10472
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0323P)²+31.0681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.1004
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl10-C1 \\sim Cl-C1
 with sigma of 0.02
3. Others
 Fixed Sof: Cl10(0.5) C1(0.5) H1A(0.5) H1B(0.5) Cl(0.5)
4.a Ternary CH refined with riding coordinates:
 C00R(H00R)
4.b Secondary CH2 refined with riding coordinates:
 C00L(H00A,H00B), C00M(H00C,H00D), C01W(H01W,H01X), C1(H1A,H1B)
4.c Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C012(H012), C013(H013),
 C014(H014), C015(H015), C016(H016), C017(H017), C018(H018), C019(H019),
 C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F),
 C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L),
 C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R),
 C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.34845(2) 0.46604(3) 0.65481(2) 0.01357(10) Uani 1 1 d . . . . .
P002 P 0.38240(3) 0.27324(7) 0.60436(2) 0.01136(17) Uani 1 1 d . . . . .
P03 P 0.32797(3) 0.50460(7) 0.59449(2) 0.01142(17) Uani 1 1 d . . . . .
P04 P 0.26893(4) 0.41076(7) 0.67232(2) 0.01353(18) Uani 1 1 d . . . . .
Cl05 Cl 0.42084(4) 0.56343(7) 0.69515(2) 0.0236(2) Uani 1 1 d . . . . .
P006 P 0.33737(4) 0.20080(7) 0.67016(2) 0.01225(18) Uani 1 1 d . . . . .
P007 P 0.14899(4) 0.15296(8) 0.54920(2) 0.01726(19) Uani 1 1 d . . . . .
Cl10 Cl 0.4872(6) 0.0800(10) 0.5268(4) 0.046(3) Uani 0.5 1 d D . P A -1
Cl09 Cl 0.57535(6) 0.67414(11) 0.68042(4) 0.0583(3) Uani 1 1 d . . . . .
Cl0A Cl 0.55204(6) 0.87195(14) 0.71970(5) 0.0768(5) Uani 1 1 d . . . . .
F00B F 0.21121(8) 0.20798(16) 0.57140(5) 0.0225(4) Uani 1 1 d . . . . .
F00C F 0.08821(8) 0.09849(19) 0.52745(6) 0.0346(5) Uani 1 1 d . . . . .
F00D F 0.16576(10) 0.1746(2) 0.51221(5) 0.0401(6) Uani 1 1 d . . . . .
F00E F 0.17896(9) 0.03004(17) 0.55253(6) 0.0353(5) Uani 1 1 d . . . . .
F00F F 0.11994(9) 0.27591(18) 0.54669(7) 0.0414(6) Uani 1 1 d . . . . .
F00G F 0.13429(11) 0.1324(2) 0.58705(6) 0.0447(7) Uani 1 1 d . . . . .
C00H C 0.25772(13) 0.5632(3) 0.56836(8) 0.0126(7) Uani 1 1 d . . . . .
C00I C 0.37585(14) 0.1316(3) 0.58533(8) 0.0136(7) Uani 1 1 d . . . . .
C00J C 0.33112(14) 0.0502(3) 0.65959(8) 0.0148(7) Uani 1 1 d . . . . .
C00K C 0.33227(14) 0.1003(3) 0.55438(9) 0.0162(7) Uani 1 1 d . . . . .
H00K H 0.3038 0.1544 0.5423 0.019 Uiso 1 1 calc R . . . .
C00L C 0.26334(13) 0.2582(3) 0.65893(8) 0.0145(7) Uani 1 1 d . . . . .
H00A H 0.2394 0.2161 0.6723 0.017 Uiso 1 1 calc R . . . .
H00B H 0.2446 0.2506 0.6325 0.017 Uiso 1 1 calc R . . . .
C00M C 0.32536(13) 0.3590(3) 0.57553(8) 0.0127(7) Uani 1 1 d . . . . .
H00C H 0.2867 0.3242 0.5739 0.015 Uiso 1 1 calc R . . . .
H00D H 0.3307 0.3625 0.5507 0.015 Uiso 1 1 calc R . . . .
C00N C 0.38131(13) 0.5750(3) 0.57524(8) 0.0133(7) Uani 1 1 d . . . . .
C00O C 0.36825(13) 0.2096(3) 0.71871(8) 0.0141(7) Uani 1 1 d . . . . .
C00P C 0.45166(13) 0.3277(3) 0.60087(8) 0.0124(7) Uani 1 1 d . . . . .
C00Q C 0.19834(14) 0.4731(3) 0.64901(8) 0.0169(7) Uani 1 1 d . . . . .
C00R C 0.38135(14) 0.2833(3) 0.64984(8) 0.0132(7) Uani 1 1 d . . . . .
H00R H 0.4227 0.2779 0.6653 0.016 Uiso 1 1 calc R . . . .
C00S C 0.20637(14) 0.4988(3) 0.56231(8) 0.0156(7) Uani 1 1 d . . . . .
H00S H 0.2084 0.4211 0.5696 0.019 Uiso 1 1 calc R . . . .
C00T C 0.43139(14) 0.6225(3) 0.59848(9) 0.0164(7) Uani 1 1 d . . . . .
H00T H 0.4361 0.6242 0.6240 0.020 Uiso 1 1 calc R . . . .
C00U C 0.49495(14) 0.3704(3) 0.62981(9) 0.0177(7) Uani 1 1 d . . . . .
H00U H 0.4887 0.3736 0.6533 0.021 Uiso 1 1 calc R . . . .
C00V C 0.34605(15) 0.1370(3) 0.74078(9) 0.0203(8) Uani 1 1 d . . . . .
H00V H 0.3152 0.0856 0.7301 0.024 Uiso 1 1 calc R . . . .
C00W C 0.25381(14) 0.6771(3) 0.55707(9) 0.0169(7) Uani 1 1 d . . . . .
H00W H 0.2884 0.7215 0.5606 0.020 Uiso 1 1 calc R . . . .
C00X C 0.41213(14) 0.2879(3) 0.73460(9) 0.0192(7) Uani 1 1 d . . . . .
H00X H 0.4266 0.3391 0.7198 0.023 Uiso 1 1 calc R . . . .
C00Y C 0.37480(15) -0.0239(3) 0.67883(9) 0.0195(7) Uani 1 1 d . . . . .
H00Y H 0.4066 0.0046 0.6977 0.023 Uiso 1 1 calc R . . . .
C00Z C 0.28512(14) 0.0089(3) 0.63150(9) 0.0172(7) Uani 1 1 d . . . . .
H00Z H 0.2557 0.0593 0.6182 0.021 Uiso 1 1 calc R . . . .
C010 C 0.41792(14) 0.0517(3) 0.60301(9) 0.0158(7) Uani 1 1 d . . . . .
H010 H 0.4479 0.0731 0.6240 0.019 Uiso 1 1 calc R . . . .
C011 C 0.26490(14) 0.4045(3) 0.71951(9) 0.0181(7) Uani 1 1 d . . . . .
C012 C 0.15267(14) 0.5475(3) 0.54578(9) 0.0176(7) Uani 1 1 d . . . . .
H012 H 0.1180 0.5029 0.5416 0.021 Uiso 1 1 calc R . . . .
C013 C 0.19761(15) 0.5917(3) 0.64585(9) 0.0197(7) Uani 1 1 d . . . . .
H013 H 0.2330 0.6336 0.6545 0.024 Uiso 1 1 calc R . . . .
C014 C 0.33068(15) -0.0108(3) 0.54120(9) 0.0193(7) Uani 1 1 d . . . . .
H014 H 0.3009 -0.0327 0.5201 0.023 Uiso 1 1 calc R . . . .
C015 C 0.14925(15) 0.6611(3) 0.53528(9) 0.0199(8) Uani 1 1 d . . . . .
H015 H 0.1122 0.6948 0.5243 0.024 Uiso 1 1 calc R . . . .
C016 C 0.37461(15) 0.5735(3) 0.53772(9) 0.0182(7) Uani 1 1 d . . . . .
H016 H 0.3402 0.5419 0.5218 0.022 Uiso 1 1 calc R . . . .
C017 C 0.41562(15) -0.0587(3) 0.58967(9) 0.0190(7) Uani 1 1 d . . . . .
H017 H 0.4437 -0.1135 0.6017 0.023 Uiso 1 1 calc R . . . .
C018 C 0.19974(14) 0.7255(3) 0.54075(9) 0.0200(7) Uani 1 1 d . . . . .
H018 H 0.1974 0.8031 0.5333 0.024 Uiso 1 1 calc R . . . .
C019 C 0.54761(15) 0.4088(3) 0.62467(10) 0.0232(8) Uani 1 1 d . . . . .
H019 H 0.5776 0.4365 0.6448 0.028 Uiso 1 1 calc R . . . .
C01A C 0.41799(15) 0.6180(3) 0.52371(10) 0.0207(8) Uani 1 1 d . . . . .
H01A H 0.4136 0.6161 0.4982 0.025 Uiso 1 1 calc R . . . .
C01B C 0.28281(16) -0.1072(3) 0.62314(10) 0.0232(8) Uani 1 1 d . . . . .
H01B H 0.2517 -0.1361 0.6040 0.028 Uiso 1 1 calc R . . . .
C01C C 0.36908(16) 0.1399(3) 0.77823(9) 0.0242(8) Uani 1 1 d . . . . .
H01C H 0.3542 0.0902 0.7932 0.029 Uiso 1 1 calc R . . . .
C01D C 0.51236(15) 0.3672(3) 0.56109(10) 0.0237(8) Uani 1 1 d . . . . .
H01D H 0.5179 0.3682 0.5374 0.028 Uiso 1 1 calc R . . . .
C01E C 0.32553(16) -0.1804(3) 0.64257(10) 0.0241(8) Uani 1 1 d . . . . .
H01E H 0.3234 -0.2595 0.6369 0.029 Uiso 1 1 calc R . . . .
C01F C 0.14641(14) 0.4124(3) 0.63569(9) 0.0233(8) Uani 1 1 d . . . . .
H01F H 0.1463 0.3315 0.6373 0.028 Uiso 1 1 calc R . . . .
C01G C 0.37153(16) -0.1392(3) 0.67033(10) 0.0233(8) Uani 1 1 d . . . . .
H01G H 0.4009 -0.1900 0.6835 0.028 Uiso 1 1 calc R . . . .
C01H C 0.37228(15) -0.0892(3) 0.55869(9) 0.0199(8) Uani 1 1 d . . . . .
H01H H 0.3712 -0.1647 0.5494 0.024 Uiso 1 1 calc R . . . .
C01I C 0.46777(15) 0.6652(3) 0.54691(10) 0.0231(8) Uani 1 1 d . . . . .
H01I H 0.4975 0.6962 0.5373 0.028 Uiso 1 1 calc R . . . .
C01J C 0.55639(15) 0.4066(3) 0.59030(10) 0.0242(8) Uani 1 1 d . . . . .
H01J H 0.5925 0.4321 0.5868 0.029 Uiso 1 1 calc R . . . .
C01K C 0.47447(15) 0.6674(3) 0.58401(10) 0.0224(8) Uani 1 1 d . . . . .
H01K H 0.5088 0.6999 0.5997 0.027 Uiso 1 1 calc R . . . .
C01L C 0.43450(15) 0.2907(3) 0.77199(9) 0.0227(8) Uani 1 1 d . . . . .
H01L H 0.4642 0.3443 0.7828 0.027 Uiso 1 1 calc R . . . .
C01M C 0.41382(16) 0.2155(3) 0.79376(9) 0.0253(8) Uani 1 1 d . . . . .
H01M H 0.4304 0.2159 0.8194 0.030 Uiso 1 1 calc R . . . .
C01N C 0.22159(16) 0.3416(3) 0.72929(10) 0.0253(8) Uani 1 1 d . . . . .
H01N H 0.1924 0.3034 0.7111 0.030 Uiso 1 1 calc R . . . .
C01O C 0.46050(15) 0.3263(3) 0.56603(9) 0.0205(8) Uani 1 1 d . . . . .
H01O H 0.4309 0.2975 0.5459 0.025 Uiso 1 1 calc R . . . .
C01P C 0.09457(16) 0.5877(3) 0.61745(9) 0.0267(9) Uani 1 1 d . . . . .
H01P H 0.0589 0.6266 0.6067 0.032 Uiso 1 1 calc R . . . .
C01Q C 0.30625(15) 0.4630(3) 0.74594(9) 0.0237(8) Uani 1 1 d . . . . .
H01Q H 0.3354 0.5074 0.7395 0.028 Uiso 1 1 calc R . . . .
C01R C 0.26254(18) 0.3917(4) 0.79158(10) 0.0341(10) Uani 1 1 d . . . . .
H01R H 0.2622 0.3865 0.8163 0.041 Uiso 1 1 calc R . . . .
C01S C 0.14576(16) 0.6491(3) 0.63025(9) 0.0255(8) Uani 1 1 d . . . . .
H01S H 0.1454 0.7300 0.6284 0.031 Uiso 1 1 calc R . . . .
C01T C 0.22088(17) 0.3346(3) 0.76537(10) 0.0301(9) Uani 1 1 d . . . . .
H01T H 0.1917 0.2905 0.7720 0.036 Uiso 1 1 calc R . . . .
C01U C 0.09487(15) 0.4709(4) 0.62010(10) 0.0295(9) Uani 1 1 d . . . . .
H01U H 0.0594 0.4297 0.6112 0.035 Uiso 1 1 calc R . . . .
C01V C 0.30480(17) 0.4563(4) 0.78226(10) 0.0330(9) Uani 1 1 d . . . . .
H01V H 0.3330 0.4964 0.8005 0.040 Uiso 1 1 calc R . . . .
C01W C 0.5509(2) 0.7226(5) 0.71756(12) 0.0549(14) Uani 1 1 d . . . . .
H01W H 0.5105 0.6950 0.7149 0.066 Uiso 1 1 calc R . . . .
H01X H 0.5764 0.6910 0.7404 0.066 Uiso 1 1 calc R . . . .
C1 C 0.4959(3) -0.0542(6) 0.51883(19) 0.0268(17) Uani 0.5 1 d D . P A -1
H1A H 0.4598 -0.0948 0.5199 0.032 Uiso 0.5 1 calc R . P A -1
H1B H 0.5280 -0.0837 0.5391 0.032 Uiso 0.5 1 calc R . P A -1
Cl Cl 0.5113(6) -0.0933(9) 0.4783(4) 0.0330(16) Uani 0.5 1 d D . P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 P03 2.2672(9) . ?
Cu01 P04 2.2591(9) . ?
Cu01 Cl05 2.2778(9) . ?
Cu01 C00R 2.304(3) . ?
P002 C00I 1.801(3) . ?
P002 C00M 1.801(3) . ?
P002 C00P 1.800(3) . ?
P002 C00R 1.748(3) . ?
P03 C00H 1.828(3) . ?
P03 C00M 1.847(3) . ?
P03 C00N 1.823(3) . ?
P04 C00L 1.854(3) . ?
P04 C00Q 1.822(3) . ?
P04 C011 1.832(3) . ?
P006 C00J 1.807(3) . ?
P006 C00L 1.819(3) . ?
P006 C00O 1.802(3) . ?
P006 C00R 1.750(3) . ?
P007 F00B 1.623(2) . ?
P007 F00C 1.589(2) . ?
P007 F00D 1.588(2) . ?
P007 F00E 1.596(2) . ?
P007 F00F 1.588(2) . ?
P007 F00G 1.594(2) . ?
Cl10 C1 1.626(11) . ?
Cl09 C01W 1.765(5) . ?
Cl0A C01W 1.751(5) . ?
C00H C00S 1.398(4) . ?
C00H C00W 1.397(4) . ?
C00I C00K 1.392(4) . ?
C00I C010 1.401(4) . ?
C00J C00Y 1.398(5) . ?
C00J C00Z 1.393(5) . ?
C00K H00K 0.9500 . ?
C00K C014 1.392(5) . ?
C00L H00A 0.9900 . ?
C00L H00B 0.9900 . ?
C00M H00C 0.9900 . ?
C00M H00D 0.9900 . ?
C00N C00T 1.392(4) . ?
C00N C016 1.399(4) . ?
C00O C00V 1.397(4) . ?
C00O C00X 1.397(5) . ?
C00P C00U 1.382(5) . ?
C00P C01O 1.402(4) . ?
C00Q C013 1.394(5) . ?
C00Q C01F 1.394(5) . ?
C00R H00R 1.0000 . ?
C00S H00S 0.9500 . ?
C00S C012 1.382(4) . ?
C00T H00T 0.9500 . ?
C00T C01K 1.390(5) . ?
C00U H00U 0.9500 . ?
C00U C019 1.390(5) . ?
C00V H00V 0.9500 . ?
C00V C01C 1.386(5) . ?
C00W H00W 0.9500 . ?
C00W C018 1.386(5) . ?
C00X H00X 0.9500 . ?
C00X C01L 1.382(5) . ?
C00Y H00Y 0.9500 . ?
C00Y C01G 1.386(5) . ?
C00Z H00Z 0.9500 . ?
C00Z C01B 1.395(5) . ?
C010 H010 0.9500 . ?
C010 C017 1.386(4) . ?
C011 C01N 1.394(5) . ?
C011 C01Q 1.383(5) . ?
C012 H012 0.9500 . ?
C012 C015 1.387(5) . ?
C013 H013 0.9500 . ?
C013 C01S 1.386(5) . ?
C014 H014 0.9500 . ?
C014 C01H 1.381(5) . ?
C015 H015 0.9500 . ?
C015 C018 1.382(5) . ?
C016 H016 0.9500 . ?
C016 C01A 1.383(4) . ?
C017 H017 0.9500 . ?
C017 C01H 1.387(5) . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C019 C01J 1.384(5) . ?
C01A H01A 0.9500 . ?
C01A C01I 1.385(5) . ?
C01B H01B 0.9500 . ?
C01B C01E 1.380(5) . ?
C01C H01C 0.9500 . ?
C01C C01M 1.386(5) . ?
C01D H01D 0.9500 . ?
C01D C01J 1.385(5) . ?
C01D C01O 1.379(5) . ?
C01E H01E 0.9500 . ?
C01E C01G 1.386(5) . ?
C01F H01F 0.9500 . ?
C01F C01U 1.387(5) . ?
C01G H01G 0.9500 . ?
C01H H01H 0.9500 . ?
C01I H01I 0.9500 . ?
C01I C01K 1.382(5) . ?
C01J H01J 0.9500 . ?
C01K H01K 0.9500 . ?
C01L H01L 0.9500 . ?
C01L C01M 1.388(5) . ?
C01M H01M 0.9500 . ?
C01N H01N 0.9500 . ?
C01N C01T 1.385(5) . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01P C01S 1.381(5) . ?
C01P C01U 1.372(5) . ?
C01Q H01Q 0.9500 . ?
C01Q C01V 1.399(5) . ?
C01R H01R 0.9500 . ?
C01R C01T 1.375(6) . ?
C01R C01V 1.377(6) . ?
C01S H01S 0.9500 . ?
C01T H01T 0.9500 . ?
C01U H01U 0.9500 . ?
C01V H01V 0.9500 . ?
C01W H01W 0.9900 . ?
C01W H01X 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 Cl 1.745(12) . ?

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
P03 Cu01 Cl05 120.14(3) . . ?
P03 Cu01 C00R 94.91(8) . . ?
P04 Cu01 P03 113.05(3) . . ?
P04 Cu01 Cl05 118.68(3) . . ?
P04 Cu01 C00R 94.95(8) . . ?
Cl05 Cu01 C00R 108.13(8) . . ?
C00I P002 C00M 107.38(15) . . ?
C00P P002 C00I 106.09(14) . . ?
C00P P002 C00M 107.82(14) . . ?
C00R P002 C00I 116.12(15) . . ?
C00R P002 C00M 111.06(15) . . ?
C00R P002 C00P 107.98(15) . . ?
C00H P03 Cu01 122.85(10) . . ?
C00H P03 C00M 101.76(14) . . ?
C00M P03 Cu01 100.93(10) . . ?
C00N P03 Cu01 121.25(11) . . ?
C00N P03 C00H 103.83(14) . . ?
C00N P03 C00M 102.28(14) . . ?
C00L P04 Cu01 101.42(10) . . ?
C00Q P04 Cu01 118.05(11) . . ?
C00Q P04 C00L 105.33(15) . . ?
C00Q P04 C011 102.18(14) . . ?
C011 P04 Cu01 124.94(11) . . ?
C011 P04 C00L 102.33(15) . . ?
C00J P006 C00L 107.01(15) . . ?
C00O P006 C00J 105.75(15) . . ?
C00O P006 C00L 108.58(14) . . ?
C00R P006 C00J 117.56(14) . . ?
C00R P006 C00L 110.15(15) . . ?
C00R P006 C00O 107.44(15) . . ?
F00C P007 F00B 179.72(13) . . ?
F00C P007 F00E 90.03(12) . . ?
F00C P007 F00G 91.34(13) . . ?
F00D P007 F00B 89.42(11) . . ?
F00D P007 F00C 90.54(12) . . ?
F00D P007 F00E 90.12(13) . . ?
F00D P007 F00F 90.59(14) . . ?
F00D P007 F00G 178.10(14) . . ?
F00E P007 F00B 89.69(11) . . ?
F00F P007 F00B 89.39(11) . . ?
F00F P007 F00C 90.89(12) . . ?
F00F P007 F00E 178.83(14) . . ?
F00F P007 F00G 89.63(14) . . ?
F00G P007 F00B 88.70(12) . . ?
F00G P007 F00E 89.63(14) . . ?
C00S C00H P03 120.8(2) . . ?
C00W C00H P03 120.1(2) . . ?
C00W C00H C00S 118.8(3) . . ?
C00K C00I P002 123.3(2) . . ?
C00K C00I C010 120.0(3) . . ?
C010 C00I P002 116.7(2) . . ?
C00Y C00J P006 119.0(2) . . ?
C00Z C00J P006 120.7(3) . . ?
C00Z C00J C00Y 120.2(3) . . ?
C00I C00K H00K 120.2 . . ?
C014 C00K C00I 119.7(3) . . ?
C014 C00K H00K 120.2 . . ?
P04 C00L H00A 110.2 . . ?
P04 C00L H00B 110.2 . . ?
P006 C00L P04 107.38(16) . . ?
P006 C00L H00A 110.2 . . ?
P006 C00L H00B 110.2 . . ?
H00A C00L H00B 108.5 . . ?
P002 C00M P03 109.60(16) . . ?
P002 C00M H00C 109.8 . . ?
P002 C00M H00D 109.8 . . ?
P03 C00M H00C 109.8 . . ?
P03 C00M H00D 109.8 . . ?
H00C C00M H00D 108.2 . . ?
C00T C00N P03 119.3(2) . . ?
C00T C00N C016 119.9(3) . . ?
C016 C00N P03 120.6(2) . . ?
C00V C00O P006 118.1(2) . . ?
C00X C00O P006 122.1(2) . . ?
C00X C00O C00V 119.7(3) . . ?
C00U C00P P002 124.3(2) . . ?
C00U C00P C01O 119.6(3) . . ?
C01O C00P P002 116.1(2) . . ?
C013 C00Q P04 115.5(3) . . ?
C01F C00Q P04 125.3(3) . . ?
C01F C00Q C013 119.2(3) . . ?
Cu01 C00R H00R 108.0 . . ?
P002 C00R Cu01 103.94(14) . . ?
P002 C00R P006 125.04(19) . . ?
P002 C00R H00R 108.0 . . ?
P006 C00R Cu01 102.76(14) . . ?
P006 C00R H00R 108.0 . . ?
C00H C00S H00S 119.8 . . ?
C012 C00S C00H 120.4(3) . . ?
C012 C00S H00S 119.8 . . ?
C00N C00T H00T 120.3 . . ?
C01K C00T C00N 119.3(3) . . ?
C01K C00T H00T 120.3 . . ?
C00P C00U H00U 119.8 . . ?
C00P C00U C019 120.3(3) . . ?
C019 C00U H00U 119.8 . . ?
C00O C00V H00V 120.0 . . ?
C01C C00V C00O 120.0(3) . . ?
C01C C00V H00V 120.0 . . ?
C00H C00W H00W 119.8 . . ?
C018 C00W C00H 120.4(3) . . ?
C018 C00W H00W 119.8 . . ?
C00O C00X H00X 120.1 . . ?
C01L C00X C00O 119.8(3) . . ?
C01L C00X H00X 120.1 . . ?
C00J C00Y H00Y 120.2 . . ?
C01G C00Y C00J 119.7(3) . . ?
C01G C00Y H00Y 120.2 . . ?
C00J C00Z H00Z 120.4 . . ?
C00J C00Z C01B 119.2(3) . . ?
C01B C00Z H00Z 120.4 . . ?
C00I C010 H010 120.2 . . ?
C017 C010 C00I 119.7(3) . . ?
C017 C010 H010 120.2 . . ?
C01N C011 P04 121.5(3) . . ?
C01Q C011 P04 118.8(3) . . ?
C01Q C011 C01N 119.6(3) . . ?
C00S C012 H012 119.9 . . ?
C00S C012 C015 120.2(3) . . ?
C015 C012 H012 119.9 . . ?
C00Q C013 H013 119.7 . . ?
C01S C013 C00Q 120.6(3) . . ?
C01S C013 H013 119.7 . . ?
C00K C014 H014 120.0 . . ?
C01H C014 C00K 120.1(3) . . ?
C01H C014 H014 120.0 . . ?
C012 C015 H015 120.0 . . ?
C018 C015 C012 120.0(3) . . ?
C018 C015 H015 120.0 . . ?
C00N C016 H016 119.9 . . ?
C01A C016 C00N 120.1(3) . . ?
C01A C016 H016 119.9 . . ?
C010 C017 H017 120.0 . . ?
C010 C017 C01H 120.0(3) . . ?
C01H C017 H017 120.0 . . ?
C00W C018 H018 119.9 . . ?
C015 C018 C00W 120.2(3) . . ?
C015 C018 H018 119.9 . . ?
C00U C019 H019 120.0 . . ?
C01J C019 C00U 120.0(3) . . ?
C01J C019 H019 120.0 . . ?
C016 C01A H01A 120.1 . . ?
C016 C01A C01I 119.8(3) . . ?
C01I C01A H01A 120.1 . . ?
C00Z C01B H01B 119.8 . . ?
C01E C01B C00Z 120.3(3) . . ?
C01E C01B H01B 119.8 . . ?
C00V C01C H01C 120.0 . . ?
C01M C01C C00V 120.0(3) . . ?
C01M C01C H01C 120.0 . . ?
C01J C01D H01D 119.6 . . ?
C01O C01D H01D 119.6 . . ?
C01O C01D C01J 120.7(3) . . ?
C01B C01E H01E 119.8 . . ?
C01B C01E C01G 120.4(3) . . ?
C01G C01E H01E 119.8 . . ?
C00Q C01F H01F 120.2 . . ?
C01U C01F C00Q 119.5(3) . . ?
C01U C01F H01F 120.2 . . ?
C00Y C01G H01G 120.0 . . ?
C01E C01G C00Y 120.1(3) . . ?
C01E C01G H01G 120.0 . . ?
C014 C01H C017 120.5(3) . . ?
C014 C01H H01H 119.7 . . ?
C017 C01H H01H 119.7 . . ?
C01A C01I H01I 119.8 . . ?
C01K C01I C01A 120.3(3) . . ?
C01K C01I H01I 119.8 . . ?
C019 C01J C01D 119.7(3) . . ?
C019 C01J H01J 120.1 . . ?
C01D C01J H01J 120.1 . . ?
C00T C01K H01K 119.8 . . ?
C01I C01K C00T 120.5(3) . . ?
C01I C01K H01K 119.8 . . ?
C00X C01L H01L 119.8 . . ?
C00X C01L C01M 120.3(3) . . ?
C01M C01L H01L 119.8 . . ?
C01C C01M C01L 120.2(3) . . ?
C01C C01M H01M 119.9 . . ?
C01L C01M H01M 119.9 . . ?
C011 C01N H01N 119.8 . . ?
C01T C01N C011 120.4(4) . . ?
C01T C01N H01N 119.8 . . ?
C00P C01O H01O 120.2 . . ?
C01D C01O C00P 119.6(3) . . ?
C01D C01O H01O 120.2 . . ?
C01S C01P H01P 119.8 . . ?
C01U C01P H01P 119.8 . . ?
C01U C01P C01S 120.4(3) . . ?
C011 C01Q H01Q 120.2 . . ?
C011 C01Q C01V 119.5(3) . . ?
C01V C01Q H01Q 120.2 . . ?
C01T C01R H01R 119.7 . . ?
C01T C01R C01V 120.6(3) . . ?
C01V C01R H01R 119.7 . . ?
C013 C01S H01S 120.3 . . ?
C01P C01S C013 119.5(3) . . ?
C01P C01S H01S 120.3 . . ?
C01N C01T H01T 120.1 . . ?
C01R C01T C01N 119.7(4) . . ?
C01R C01T H01T 120.1 . . ?
C01F C01U H01U 119.6 . . ?
C01P C01U C01F 120.7(4) . . ?
C01P C01U H01U 119.6 . . ?
C01Q C01V H01V 119.9 . . ?
C01R C01V C01Q 120.1(4) . . ?
C01R C01V H01V 119.9 . . ?
Cl09 C01W H01W 109.5 . . ?
Cl09 C01W H01X 109.5 . . ?
Cl0A C01W Cl09 110.8(3) . . ?
Cl0A C01W H01W 109.5 . . ?
Cl0A C01W H01X 109.5 . . ?
H01W C01W H01X 108.1 . . ?
Cl10 C1 H1A 107.5 . . ?
Cl10 C1 H1B 107.5 . . ?
Cl10 C1 Cl 119.3(10) . . ?
H1A C1 H1B 107.0 . . ?
Cl C1 H1A 107.5 . . ?
Cl C1 H1B 107.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# 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_p21c
_database_code_depnum_ccdc_archive 'CCDC 2172296'
loop_
_audit_author_name
_audit_author_address
'L. Maser'
;MLU Halle Wittenberg
Germany
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_audit_creation_date             2018-02-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H47 Ag O P4, 4(F3 P0.5), C4 H10 O'
_chemical_formula_sum            'C55 H57 Ag F12 O2 P6'
_chemical_formula_weight         1271.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.913(4)
_cell_length_b                   14.607(3)
_cell_length_c                   20.359(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.42(3)
_cell_angle_gamma                90
_cell_volume                     5599(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    416
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.14
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            74348
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.793
_diffrn_reflns_theta_min         1.718
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7808
_reflns_number_total             11818
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         11818
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      0.927
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0587P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0974
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Sof(F2AB)=Sof(P1A)=Sof(F7A)=Sof(F3AB)=Sof(F0AB)=Sof(F1AB)=Sof(F4AB)=1-FVAR(1)
 Sof(P1)=Sof(F1AA)=Sof(F0AA)=Sof(F2AA)=Sof(F3AA)=Sof(F4AA)=Sof(F7)=FVAR(1)
3.a Rotating group:
 O0A(H0AA,H0AB)
3.b Secondary CH2 refined with riding coordinates:
 C00L(H00A,H00B), C00V(H00C,H00D), C021(H02D,H02E), C025(H02I,H02J)
3.c Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00P(H00P), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00W(H00W), C00X(H00X), C010(H010), C011(H011), C012(H012), C014(H014),
 C015(H015), C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01A),
 C01B(H01B), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H),
 C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N),
 C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T),
 C01U(H01U), C01V(H01V), C01X(H01X), C01Z(H01Z)
3.d Idealised Me refined as rotating group:
 C020(H02A,H02B,H02C), C024(H02F,H02G,H02H)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag01 Ag 0.82734(2) 0.56842(2) 0.28152(2) 0.03292(7) Uani 1 1 d . . . . .
P002 P 0.73973(4) 0.38985(5) 0.34335(3) 0.02953(16) Uani 1 1 d . . . . .
P003 P 0.76486(4) 0.58849(5) 0.38002(4) 0.03150(17) Uani 1 1 d . . . . .
P004 P 0.5000 0.5000 0.5000 0.0316(2) Uani 1 2 d S T P . .
P005 P 0.70358(4) 0.41889(5) 0.19630(3) 0.03076(16) Uani 1 1 d . . . . .
P006 P 0.78256(4) 0.60239(5) 0.16664(4) 0.03248(17) Uani 1 1 d . . . . .
P007 P 0.5000 0.5000 0.0000 0.0374(3) Uani 1 2 d S T P . .
F00 F 0.58360(8) 0.51144(11) 0.49256(8) 0.0417(4) Uani 1 1 d . . . . .
F1 F 0.49579(9) 0.60510(10) 0.52152(8) 0.0423(4) Uani 1 1 d . . . . .
F2 F 0.58423(9) 0.48993(11) -0.00165(8) 0.0477(4) Uani 1 1 d . . . . .
F3 F 0.48261(9) 0.52887(11) 0.42455(7) 0.0420(4) Uani 1 1 d . . . . .
F4 F 0.50857(9) 0.48494(11) 0.07856(8) 0.0470(4) Uani 1 1 d . . . . .
F5 F 0.50863(10) 0.60816(11) 0.01007(9) 0.0489(4) Uani 1 1 d . . . . .
O0A O 0.94926(13) 0.54800(19) 0.28939(13) 0.0702(7) Uani 1 1 d . . . . .
H0AA H 0.9697 0.5847 0.2620 0.105 Uiso 1 1 d GR . . . .
H0AB H 0.9602 0.4928 0.2752 0.105 Uiso 1 1 d GR . . . .
C00H C 0.70929(15) 0.68991(18) 0.38493(13) 0.0334(6) Uani 1 1 d . . . . .
C00I C 0.76401(16) 0.40931(18) 0.26494(14) 0.0319(6) Uani 1 1 d . . . . .
C00J C 0.81727(15) 0.35804(18) 0.39681(13) 0.0318(6) Uani 1 1 d . . . . .
O00K O 0.81393(16) 0.04697(17) 0.37063(14) 0.0711(7) Uani 1 1 d . . . . .
C00L C 0.70255(14) 0.49134(18) 0.37791(13) 0.0327(6) Uani 1 1 d . . . . .
H00A H 0.6910 0.4782 0.4224 0.039 Uiso 1 1 calc R . . . .
H00B H 0.6589 0.5078 0.3517 0.039 Uiso 1 1 calc R . . . .
C00M C 0.67673(14) 0.29865(18) 0.35125(13) 0.0308(6) Uani 1 1 d . . . . .
C00N C 0.80841(16) 0.34589(19) 0.46369(13) 0.0367(7) Uani 1 1 d . . . . .
H00N H 0.7641 0.3553 0.4788 0.044 Uiso 1 1 calc R . . . .
C00O C 0.68930(15) 0.31377(18) 0.15072(13) 0.0333(6) Uani 1 1 d . . . . .
C00P C 0.88321(15) 0.34035(18) 0.37428(14) 0.0353(6) Uani 1 1 d . . . . .
H00P H 0.8894 0.3471 0.3298 0.042 Uiso 1 1 calc R . . . .
C00Q C 0.81018(15) 0.57848(17) 0.46313(14) 0.0325(6) Uani 1 1 d . . . . .
C00R C 0.67203(15) 0.70126(19) 0.09308(14) 0.0359(7) Uani 1 1 d . . . . .
H00R H 0.6714 0.6557 0.0611 0.043 Uiso 1 1 calc R . . . .
C00S C 0.62689(16) 0.8434(2) 0.13150(14) 0.0408(7) Uani 1 1 d . . . . .
H00S H 0.5961 0.8928 0.1250 0.049 Uiso 1 1 calc R . . . .
C00T C 0.74280(17) 0.77353(19) 0.37650(14) 0.0388(7) Uani 1 1 d . . . . .
H00T H 0.7903 0.7745 0.3682 0.047 Uiso 1 1 calc R . . . .
C00U C 0.63840(16) 0.68925(19) 0.39617(14) 0.0394(7) Uani 1 1 d . . . . .
H00U H 0.6155 0.6338 0.4018 0.047 Uiso 1 1 calc R . . . .
C00V C 0.73635(15) 0.49643(18) 0.13614(13) 0.0356(7) Uani 1 1 d . . . . .
H00C H 0.6963 0.5143 0.1056 0.043 Uiso 1 1 calc R . . . .
H00D H 0.7687 0.4623 0.1111 0.043 Uiso 1 1 calc R . . . .
C00W C 0.60609(16) 0.5493(2) 0.23021(14) 0.0396(7) Uani 1 1 d . . . . .
H00W H 0.6397 0.5926 0.2208 0.048 Uiso 1 1 calc R . . . .
C00X C 0.90319(16) 0.55364(19) 0.10943(14) 0.0390(7) Uani 1 1 d . . . . .
H00X H 0.9073 0.5100 0.1429 0.047 Uiso 1 1 calc R . . . .
C00Y C 0.84596(15) 0.61454(18) 0.10494(13) 0.0328(6) Uani 1 1 d . . . . .
C010 C 0.69405(16) 0.21354(18) 0.32676(14) 0.0370(7) Uani 1 1 d . . . . .
H010 H 0.7358 0.2064 0.3066 0.044 Uiso 1 1 calc R . . . .
C011 C 0.54375(16) 0.5774(2) 0.25413(15) 0.0444(8) Uani 1 1 d . . . . .
H011 H 0.5358 0.6392 0.2615 0.053 Uiso 1 1 calc R . . . .
C012 C 0.61469(15) 0.30887(19) 0.38185(13) 0.0353(6) Uani 1 1 d . . . . .
H012 H 0.6029 0.3656 0.3985 0.042 Uiso 1 1 calc R . . . .
C013 C 0.71905(15) 0.69504(18) 0.15035(13) 0.0341(6) Uani 1 1 d . . . . .
C014 C 0.73723(16) 0.24152(19) 0.16153(14) 0.0385(7) Uani 1 1 d . . . . .
H014 H 0.7762 0.2470 0.1927 0.046 Uiso 1 1 calc R . . . .
C015 C 0.62674(15) 0.7748(2) 0.08415(14) 0.0389(7) Uani 1 1 d . . . . .
H015 H 0.5957 0.7787 0.0460 0.047 Uiso 1 1 calc R . . . .
C016 C 0.95359(16) 0.55756(19) 0.06479(15) 0.0418(7) Uani 1 1 d . . . . .
H016 H 0.9916 0.5168 0.0681 0.050 Uiso 1 1 calc R . . . .
C017 C 0.66808(18) 0.1524(2) 0.07984(15) 0.0473(8) Uani 1 1 d . . . . .
H017 H 0.6602 0.0977 0.0569 0.057 Uiso 1 1 calc R . . . .
C018 C 0.93956(16) 0.3127(2) 0.41822(15) 0.0408(7) Uani 1 1 d . . . . .
H018 H 0.9834 0.3003 0.4030 0.049 Uiso 1 1 calc R . . . .
C019 C 0.77177(16) 0.58360(17) 0.51910(14) 0.0353(7) Uani 1 1 d . . . . .
H019 H 0.7230 0.5933 0.5143 0.042 Uiso 1 1 calc R . . . .
C01A C 0.89175(16) 0.6833(2) 0.01035(15) 0.0421(7) Uani 1 1 d . . . . .
H01A H 0.8882 0.7273 -0.0228 0.051 Uiso 1 1 calc R . . . .
C01B C 0.49291(17) 0.5127(2) 0.26720(15) 0.0495(8) Uani 1 1 d . . . . .
H01B H 0.4511 0.5313 0.2838 0.059 Uiso 1 1 calc R . . . .
C01C C 0.61927(15) 0.4567(2) 0.22000(13) 0.0354(7) Uani 1 1 d . . . . .
C01D C 0.67297(15) 0.83783(19) 0.18819(15) 0.0385(7) Uani 1 1 d . . . . .
H01D H 0.6732 0.8836 0.2200 0.046 Uiso 1 1 calc R . . . .
C01E C 0.88007(17) 0.5592(2) 0.58871(15) 0.0429(7) Uani 1 1 d . . . . .
H01E H 0.9037 0.5532 0.6307 0.051 Uiso 1 1 calc R . . . .
C01F C 0.80749(17) 0.57399(18) 0.58148(14) 0.0394(7) Uani 1 1 d . . . . .
H01F H 0.7825 0.5775 0.6186 0.047 Uiso 1 1 calc R . . . .
C01G C 0.63175(16) 0.3055(2) 0.10251(14) 0.0411(7) Uani 1 1 d . . . . .
H01G H 0.6008 0.3544 0.0937 0.049 Uiso 1 1 calc R . . . .
C01H C 0.94738(16) 0.6229(2) 0.01458(15) 0.0416(7) Uani 1 1 d . . . . .
H01H H 0.9809 0.6254 -0.0159 0.050 Uiso 1 1 calc R . . . .
C01I C 0.86501(16) 0.3200(2) 0.50728(14) 0.0398(7) Uani 1 1 d . . . . .
H01I H 0.8592 0.3136 0.5519 0.048 Uiso 1 1 calc R . . . .
C01J C 0.57019(16) 0.23411(19) 0.38754(14) 0.0386(7) Uani 1 1 d . . . . .
H01J H 0.5286 0.2410 0.4081 0.046 Uiso 1 1 calc R . . . .
C01K C 0.71904(15) 0.76371(18) 0.19775(14) 0.0351(6) Uani 1 1 d . . . . .
H01K H 0.7500 0.7601 0.2360 0.042 Uiso 1 1 calc R . . . .
C01L C 0.84061(16) 0.67958(19) 0.05503(14) 0.0381(7) Uani 1 1 d . . . . .
H01L H 0.8029 0.7206 0.0515 0.046 Uiso 1 1 calc R . . . .
C01M C 0.93092(16) 0.3035(2) 0.48459(14) 0.0401(7) Uani 1 1 d . . . . .
H01M H 0.9692 0.2862 0.5140 0.048 Uiso 1 1 calc R . . . .
C01N C 0.64924(17) 0.1390(2) 0.33225(15) 0.0433(7) Uani 1 1 d . . . . .
H01N H 0.6606 0.0822 0.3155 0.052 Uiso 1 1 calc R . . . .
C01O C 0.72613(18) 0.1611(2) 0.12522(15) 0.0448(8) Uani 1 1 d . . . . .
H01O H 0.7583 0.1131 0.1318 0.054 Uiso 1 1 calc R . . . .
C01P C 0.56684(15) 0.3923(2) 0.23213(14) 0.0398(7) Uani 1 1 d . . . . .
H01P H 0.5742 0.3304 0.2244 0.048 Uiso 1 1 calc R . . . .
C01Q C 0.88251(16) 0.56346(19) 0.47114(14) 0.0381(7) Uani 1 1 d . . . . .
H01Q H 0.9079 0.5600 0.4343 0.046 Uiso 1 1 calc R . . . .
C01R C 0.58707(16) 0.1502(2) 0.36312(14) 0.0404(7) Uani 1 1 d . . . . .
H01R H 0.5569 0.1006 0.3672 0.049 Uiso 1 1 calc R . . . .
C01S C 0.70616(19) 0.8552(2) 0.38038(15) 0.0467(8) Uani 1 1 d . . . . .
H01S H 0.7292 0.9107 0.3758 0.056 Uiso 1 1 calc R . . . .
C01T C 0.60089(17) 0.7713(2) 0.39912(15) 0.0459(8) Uani 1 1 d . . . . .
H01T H 0.5531 0.7705 0.4064 0.055 Uiso 1 1 calc R . . . .
C01U C 0.62134(17) 0.2246(2) 0.06821(15) 0.0462(8) Uani 1 1 d . . . . .
H01U H 0.5825 0.2184 0.0369 0.055 Uiso 1 1 calc R . . . .
C01V C 0.91769(17) 0.5534(2) 0.53378(15) 0.0441(7) Uani 1 1 d . . . . .
H01V H 0.9664 0.5428 0.5388 0.053 Uiso 1 1 calc R . . . .
C01X C 0.50441(17) 0.4211(2) 0.25560(15) 0.0474(8) Uani 1 1 d . . . . .
H01X H 0.4698 0.3784 0.2637 0.057 Uiso 1 1 calc R . . . .
C01Z C 0.63500(19) 0.8536(2) 0.39117(15) 0.0495(8) Uani 1 1 d . . . . .
H01Z H 0.6100 0.9083 0.3931 0.059 Uiso 1 1 calc R . . . .
C020 C 0.8286(2) 0.0161(3) 0.26145(16) 0.0688(11) Uani 1 1 d . . . . .
H02A H 0.8526 0.0334 0.2239 0.103 Uiso 1 1 calc GR . . . .
H02B H 0.7800 0.0360 0.2552 0.103 Uiso 1 1 calc GR . . . .
H02C H 0.8300 -0.0493 0.2663 0.103 Uiso 1 1 calc GR . . . .
C021 C 0.83653(19) 0.0871(3) 0.42281(19) 0.0676(12) Uani 1 1 d . . . . .
H02D H 0.8453 0.1510 0.4135 0.081 Uiso 1 1 calc R . . . .
H02E H 0.8810 0.0596 0.4405 0.081 Uiso 1 1 calc R . . . .
C024 C 0.7791(3) 0.0795(3) 0.4764(2) 0.1046(18) Uani 1 1 d . . . . .
H02F H 0.7366 0.1118 0.4605 0.157 Uiso 1 1 calc GR . . . .
H02G H 0.7984 0.1059 0.5174 0.157 Uiso 1 1 calc GR . . . .
H02H H 0.7679 0.0163 0.4831 0.157 Uiso 1 1 calc GR . . . .
C025 C 0.8635(2) 0.0588(3) 0.3207(2) 0.0883(14) Uani 1 1 d . . . . .
H02I H 0.9084 0.0289 0.3341 0.106 Uiso 1 1 calc R . . . .
H02J H 0.8722 0.1232 0.3132 0.106 Uiso 1 1 calc R . . . .
P1 P 0.9926(4) 0.2981(6) 0.2011(3) 0.0454(10) Uani 0.642(8) 1 d . . . A 1
F1AA F 0.9119(7) 0.3410(10) 0.2082(6) 0.061(3) Uani 0.642(8) 1 d . . . A 1
F0AA F 0.9786(4) 0.2244(5) 0.2562(4) 0.083(2) Uani 0.642(8) 1 d . . . A 1
F2AA F 1.0717(2) 0.2628(3) 0.2025(3) 0.0680(13) Uani 0.642(8) 1 d . . . A 1
F3AA F 0.9695(3) 0.2220(4) 0.1471(3) 0.0869(19) Uani 0.642(8) 1 d . . . A 1
F4AA F 1.0139(2) 0.3692(3) 0.2581(3) 0.0925(18) Uani 0.642(8) 1 d . . . A 1
F7 F 1.0056(4) 0.3696(4) 0.1474(3) 0.105(3) Uani 0.642(8) 1 d . . . A 1
F2AB F 1.0426(6) 0.2510(6) 0.1523(7) 0.106(5) Uani 0.358(8) 1 d . . . A 2
P1A P 0.9767(7) 0.2927(10) 0.1839(6) 0.0452(18) Uani 0.358(8) 1 d . . . A 2
F7A F 1.0167(5) 0.3886(5) 0.1953(8) 0.096(5) Uani 0.358(8) 1 d . . . A 2
F3AB F 0.9461(6) 0.3303(5) 0.1129(3) 0.080(3) Uani 0.358(8) 1 d . . . A 2
F0AB F 0.9348(6) 0.2042(5) 0.1710(5) 0.079(3) Uani 0.358(8) 1 d . . . A 2
F1AB F 0.9103(11) 0.3238(19) 0.1993(12) 0.078(7) Uani 0.358(8) 1 d . . . A 2
F4AB F 1.0061(8) 0.2579(9) 0.2543(5) 0.096(4) Uani 0.358(8) 1 d . . . A 2
H00I H 0.8039(16) 0.3793(19) 0.2578(14) 0.038(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag01 P003 2.4396(10) . ?
Ag01 P006 2.4614(10) . ?
Ag01 O0A 2.316(2) . ?
Ag01 C00I 2.622(3) . ?
P002 C00I 1.726(3) . ?
P002 C00J 1.803(3) . ?
P002 C00L 1.811(3) . ?
P002 C00M 1.805(3) . ?
P003 C00H 1.825(3) . ?
P003 C00L 1.843(3) . ?
P003 C00Q 1.829(3) . ?
P004 F00 1.6113(16) . ?
P004 F00 1.6114(16) 3_666 ?
P004 F1 1.6007(15) 3_666 ?
P004 F1 1.6006(15) . ?
P004 F3 1.5968(15) 3_666 ?
P004 F3 1.5969(15) . ?
P005 C00I 1.725(3) . ?
P005 C00O 1.801(3) . ?
P005 C00V 1.820(3) . ?
P005 C01C 1.796(3) . ?
P006 C00V 1.855(3) . ?
P006 C00Y 1.825(3) . ?
P006 C013 1.819(3) . ?
P007 F2 1.6033(17) 3_665 ?
P007 F2 1.6034(17) . ?
P007 F4 1.6074(16) 3_665 ?
P007 F4 1.6074(16) . ?
P007 F5 1.5996(16) . ?
P007 F5 1.5996(16) 3_665 ?
O0A H0AA 0.8879 . ?
O0A H0AB 0.8866 . ?
C00H C00T 1.394(4) . ?
C00H C00U 1.381(4) . ?
C00I H00I 0.90(3) . ?
C00J C00N 1.399(4) . ?
C00J C00P 1.393(4) . ?
O00K C021 1.252(4) . ?
O00K C025 1.457(5) . ?
C00L H00A 0.9700 . ?
C00L H00B 0.9700 . ?
C00M C010 1.390(4) . ?
C00M C012 1.388(4) . ?
C00N H00N 0.9300 . ?
C00N C01I 1.377(4) . ?
C00O C014 1.395(4) . ?
C00O C01G 1.400(4) . ?
C00P H00P 0.9300 . ?
C00P C018 1.385(4) . ?
C00Q C019 1.410(4) . ?
C00Q C01Q 1.380(4) . ?
C00R H00R 0.9300 . ?
C00R C013 1.401(4) . ?
C00R C015 1.375(4) . ?
C00S H00S 0.9300 . ?
C00S C015 1.390(4) . ?
C00S C01D 1.381(4) . ?
C00T H00T 0.9300 . ?
C00T C01S 1.385(4) . ?
C00U H00U 0.9300 . ?
C00U C01T 1.397(4) . ?
C00V H00C 0.9700 . ?
C00V H00D 0.9700 . ?
C00W H00W 0.9300 . ?
C00W C011 1.380(4) . ?
C00W C01C 1.395(4) . ?
C00X H00X 0.9300 . ?
C00X C00Y 1.397(4) . ?
C00X C016 1.379(4) . ?
C00Y C01L 1.388(4) . ?
C010 H010 0.9300 . ?
C010 C01N 1.391(4) . ?
C011 H011 0.9300 . ?
C011 C01B 1.392(4) . ?
C012 H012 0.9300 . ?
C012 C01J 1.390(4) . ?
C013 C01K 1.392(4) . ?
C014 H014 0.9300 . ?
C014 C01O 1.393(4) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C016 C01H 1.395(4) . ?
C017 H017 0.9300 . ?
C017 C01O 1.372(4) . ?
C017 C01U 1.382(5) . ?
C018 H018 0.9300 . ?
C018 C01M 1.383(4) . ?
C019 H019 0.9300 . ?
C019 C01F 1.388(4) . ?
C01A H01A 0.9300 . ?
C01A C01H 1.370(4) . ?
C01A C01L 1.390(4) . ?
C01B H01B 0.9300 . ?
C01B C01X 1.379(4) . ?
C01C C01P 1.405(4) . ?
C01D H01D 0.9300 . ?
C01D C01K 1.392(4) . ?
C01E H01E 0.9300 . ?
C01E C01F 1.384(4) . ?
C01E C01V 1.384(4) . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9300 . ?
C01G C01U 1.378(4) . ?
C01H H01H 0.9300 . ?
C01I H01I 0.9300 . ?
C01I C01M 1.391(4) . ?
C01J H01J 0.9300 . ?
C01J C01R 1.372(4) . ?
C01K H01K 0.9300 . ?
C01L H01L 0.9300 . ?
C01M H01M 0.9300 . ?
C01N H01N 0.9300 . ?
C01N C01R 1.394(4) . ?
C01O H01O 0.9300 . ?
C01P H01P 0.9300 . ?
C01P C01X 1.381(4) . ?
C01Q H01Q 0.9300 . ?
C01Q C01V 1.389(4) . ?
C01R H01R 0.9300 . ?
C01S H01S 0.9300 . ?
C01S C01Z 1.384(4) . ?
C01T H01T 0.9300 . ?
C01T C01Z 1.381(4) . ?
C01U H01U 0.9300 . ?
C01V H01V 0.9300 . ?
C01X H01X 0.9300 . ?
C01Z H01Z 0.9300 . ?
C020 H02A 0.9600 . ?
C020 H02B 0.9600 . ?
C020 H02C 0.9600 . ?
C020 C025 1.461(5) . ?
C021 H02D 0.9700 . ?
C021 H02E 0.9700 . ?
C021 C024 1.615(6) . ?
C024 H02F 0.9600 . ?
C024 H02G 0.9600 . ?
C024 H02H 0.9600 . ?
C025 H02I 0.9700 . ?
C025 H02J 0.9700 . ?
P1 F1AA 1.670(15) . ?
P1 F0AA 1.596(10) . ?
P1 F2AA 1.580(8) . ?
P1 F3AA 1.595(7) . ?
P1 F4AA 1.581(7) . ?
P1 F7 1.548(9) . ?
F2AB P1A 1.578(16) . ?
P1A F7A 1.599(14) . ?
P1A F3AB 1.602(14) . ?
P1A F0AB 1.525(14) . ?
P1A F1AB 1.40(3) . ?
P1A F4AB 1.573(14) . ?

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
P003 Ag01 P006 127.37(3) . . ?
P003 Ag01 C00I 87.79(6) . . ?
P006 Ag01 C00I 86.82(7) . . ?
O0A Ag01 P003 121.01(7) . . ?
O0A Ag01 P006 110.04(8) . . ?
O0A Ag01 C00I 109.54(9) . . ?
C00I P002 C00J 109.18(14) . . ?
C00I P002 C00L 111.81(13) . . ?
C00I P002 C00M 116.08(13) . . ?
C00J P002 C00L 107.45(13) . . ?
C00J P002 C00M 105.20(12) . . ?
C00M P002 C00L 106.60(13) . . ?
C00H P003 Ag01 117.97(9) . . ?
C00H P003 C00L 104.84(13) . . ?
C00H P003 C00Q 103.66(12) . . ?
C00L P003 Ag01 104.28(9) . . ?
C00Q P003 Ag01 121.99(9) . . ?
C00Q P003 C00L 101.70(12) . . ?
F00 P004 F00 180.0 . 3_666 ?
F1 P004 F00 90.05(8) 3_666 3_666 ?
F1 P004 F00 89.95(8) . 3_666 ?
F1 P004 F00 90.05(8) . . ?
F1 P004 F00 89.95(8) 3_666 . ?
F1 P004 F1 180.0 . 3_666 ?
F3 P004 F00 90.18(9) 3_666 . ?
F3 P004 F00 89.82(9) 3_666 3_666 ?
F3 P004 F00 89.82(9) . . ?
F3 P004 F00 90.18(9) . 3_666 ?
F3 P004 F1 89.94(8) 3_666 3_666 ?
F3 P004 F1 89.94(8) . . ?
F3 P004 F1 90.06(8) . 3_666 ?
F3 P004 F1 90.06(8) 3_666 . ?
F3 P004 F3 180.00(12) 3_666 . ?
C00I P005 C00O 113.81(13) . . ?
C00I P005 C00V 110.73(13) . . ?
C00I P005 C01C 110.14(13) . . ?
C00O P005 C00V 103.17(12) . . ?
C01C P005 C00O 107.86(13) . . ?
C01C P005 C00V 110.92(13) . . ?
C00V P006 Ag01 104.99(9) . . ?
C00Y P006 Ag01 118.96(9) . . ?
C00Y P006 C00V 99.79(12) . . ?
C013 P006 Ag01 119.02(9) . . ?
C013 P006 C00V 106.11(13) . . ?
C013 P006 C00Y 105.52(12) . . ?
F2 P007 F2 180.0 3_665 . ?
F2 P007 F4 90.08(9) 3_665 3_665 ?
F2 P007 F4 89.92(9) . 3_665 ?
F2 P007 F4 89.92(9) 3_665 . ?
F2 P007 F4 90.08(9) . . ?
F4 P007 F4 180.0 . 3_665 ?
F5 P007 F2 90.21(9) 3_665 3_665 ?
F5 P007 F2 89.79(9) 3_665 . ?
F5 P007 F2 89.79(9) . 3_665 ?
F5 P007 F2 90.21(9) . . ?
F5 P007 F4 90.47(9) . . ?
F5 P007 F4 89.53(9) 3_665 . ?
F5 P007 F4 89.53(9) . 3_665 ?
F5 P007 F4 90.47(9) 3_665 3_665 ?
F5 P007 F5 180.0 . 3_665 ?
Ag01 O0A H0AA 111.7 . . ?
Ag01 O0A H0AB 110.8 . . ?
H0AA O0A H0AB 102.5 . . ?
C00T C00H P003 115.7(2) . . ?
C00U C00H P003 125.2(2) . . ?
C00U C00H C00T 119.1(3) . . ?
Ag01 C00I H00I 94.2(18) . . ?
P002 C00I Ag01 100.67(12) . . ?
P002 C00I H00I 111.7(18) . . ?
P005 C00I Ag01 106.97(12) . . ?
P005 C00I P002 123.27(18) . . ?
P005 C00I H00I 114.4(19) . . ?
C00N C00J P002 117.1(2) . . ?
C00P C00J P002 123.5(2) . . ?
C00P C00J C00N 119.4(3) . . ?
C021 O00K C025 110.2(3) . . ?
P002 C00L P003 111.62(14) . . ?
P002 C00L H00A 109.3 . . ?
P002 C00L H00B 109.3 . . ?
P003 C00L H00A 109.3 . . ?
P003 C00L H00B 109.3 . . ?
H00A C00L H00B 108.0 . . ?
C010 C00M P002 116.6(2) . . ?
C012 C00M P002 123.7(2) . . ?
C012 C00M C010 119.7(3) . . ?
C00J C00N H00N 119.8 . . ?
C01I C00N C00J 120.3(3) . . ?
C01I C00N H00N 119.8 . . ?
C014 C00O P005 120.0(2) . . ?
C014 C00O C01G 119.7(3) . . ?
C01G C00O P005 120.2(2) . . ?
C00J C00P H00P 120.0 . . ?
C018 C00P C00J 120.0(3) . . ?
C018 C00P H00P 120.0 . . ?
C019 C00Q P003 120.7(2) . . ?
C01Q C00Q P003 119.7(2) . . ?
C01Q C00Q C019 119.6(3) . . ?
C013 C00R H00R 120.0 . . ?
C015 C00R H00R 120.0 . . ?
C015 C00R C013 119.9(3) . . ?
C015 C00S H00S 120.1 . . ?
C01D C00S H00S 120.1 . . ?
C01D C00S C015 119.8(3) . . ?
C00H C00T H00T 119.6 . . ?
C01S C00T C00H 120.8(3) . . ?
C01S C00T H00T 119.6 . . ?
C00H C00U H00U 119.8 . . ?
C00H C00U C01T 120.4(3) . . ?
C01T C00U H00U 119.8 . . ?
P005 C00V P006 118.27(15) . . ?
P005 C00V H00C 107.7 . . ?
P005 C00V H00D 107.7 . . ?
P006 C00V H00C 107.7 . . ?
P006 C00V H00D 107.7 . . ?
H00C C00V H00D 107.1 . . ?
C011 C00W H00W 119.6 . . ?
C011 C00W C01C 120.8(3) . . ?
C01C C00W H00W 119.6 . . ?
C00Y C00X H00X 119.7 . . ?
C016 C00X H00X 119.7 . . ?
C016 C00X C00Y 120.7(3) . . ?
C00X C00Y P006 116.6(2) . . ?
C01L C00Y P006 124.3(2) . . ?
C01L C00Y C00X 119.1(3) . . ?
C00M C010 H010 119.8 . . ?
C00M C010 C01N 120.4(3) . . ?
C01N C010 H010 119.8 . . ?
C00W C011 H011 120.2 . . ?
C00W C011 C01B 119.6(3) . . ?
C01B C011 H011 120.2 . . ?
C00M C012 H012 120.1 . . ?
C00M C012 C01J 119.8(3) . . ?
C01J C012 H012 120.1 . . ?
C00R C013 P006 123.8(2) . . ?
C01K C013 P006 116.9(2) . . ?
C01K C013 C00R 119.2(3) . . ?
C00O C014 H014 120.3 . . ?
C01O C014 C00O 119.4(3) . . ?
C01O C014 H014 120.3 . . ?
C00R C015 C00S 120.7(3) . . ?
C00R C015 H015 119.6 . . ?
C00S C015 H015 119.6 . . ?
C00X C016 H016 120.1 . . ?
C00X C016 C01H 119.7(3) . . ?
C01H C016 H016 120.1 . . ?
C01O C017 H017 119.9 . . ?
C01O C017 C01U 120.2(3) . . ?
C01U C017 H017 119.9 . . ?
C00P C018 H018 119.8 . . ?
C01M C018 C00P 120.3(3) . . ?
C01M C018 H018 119.8 . . ?
C00Q C019 H019 120.3 . . ?
C01F C019 C00Q 119.4(3) . . ?
C01F C019 H019 120.3 . . ?
C01H C01A H01A 119.6 . . ?
C01H C01A C01L 120.7(3) . . ?
C01L C01A H01A 119.6 . . ?
C011 C01B H01B 119.9 . . ?
C01X C01B C011 120.2(3) . . ?
C01X C01B H01B 119.9 . . ?
C00W C01C P005 120.9(2) . . ?
C00W C01C C01P 118.9(3) . . ?
C01P C01C P005 120.0(2) . . ?
C00S C01D H01D 120.0 . . ?
C00S C01D C01K 120.0(3) . . ?
C01K C01D H01D 120.0 . . ?
C01F C01E H01E 119.9 . . ?
C01V C01E H01E 119.9 . . ?
C01V C01E C01F 120.3(3) . . ?
C019 C01F H01F 119.8 . . ?
C01E C01F C019 120.4(3) . . ?
C01E C01F H01F 119.8 . . ?
C00O C01G H01G 120.2 . . ?
C01U C01G C00O 119.6(3) . . ?
C01U C01G H01G 120.2 . . ?
C016 C01H H01H 120.1 . . ?
C01A C01H C016 119.9(3) . . ?
C01A C01H H01H 120.1 . . ?
C00N C01I H01I 120.0 . . ?
C00N C01I C01M 120.0(3) . . ?
C01M C01I H01I 120.0 . . ?
C012 C01J H01J 119.7 . . ?
C01R C01J C012 120.5(3) . . ?
C01R C01J H01J 119.7 . . ?
C013 C01K H01K 119.8 . . ?
C01D C01K C013 120.3(3) . . ?
C01D C01K H01K 119.8 . . ?
C00Y C01L C01A 119.9(3) . . ?
C00Y C01L H01L 120.0 . . ?
C01A C01L H01L 120.0 . . ?
C018 C01M C01I 120.0(3) . . ?
C018 C01M H01M 120.0 . . ?
C01I C01M H01M 120.0 . . ?
C010 C01N H01N 120.3 . . ?
C010 C01N C01R 119.4(3) . . ?
C01R C01N H01N 120.3 . . ?
C014 C01O H01O 119.8 . . ?
C017 C01O C014 120.4(3) . . ?
C017 C01O H01O 119.8 . . ?
C01C C01P H01P 120.1 . . ?
C01X C01P C01C 119.8(3) . . ?
C01X C01P H01P 120.1 . . ?
C00Q C01Q H01Q 119.7 . . ?
C00Q C01Q C01V 120.6(3) . . ?
C01V C01Q H01Q 119.7 . . ?
C01J C01R C01N 120.2(3) . . ?
C01J C01R H01R 119.9 . . ?
C01N C01R H01R 119.9 . . ?
C00T C01S H01S 120.2 . . ?
C01Z C01S C00T 119.6(3) . . ?
C01Z C01S H01S 120.2 . . ?
C00U C01T H01T 120.1 . . ?
C01Z C01T C00U 119.8(3) . . ?
C01Z C01T H01T 120.1 . . ?
C017 C01U H01U 119.7 . . ?
C01G C01U C017 120.6(3) . . ?
C01G C01U H01U 119.7 . . ?
C01E C01V C01Q 119.8(3) . . ?
C01E C01V H01V 120.1 . . ?
C01Q C01V H01V 120.1 . . ?
C01B C01X C01P 120.6(3) . . ?
C01B C01X H01X 119.7 . . ?
C01P C01X H01X 119.7 . . ?
C01S C01Z H01Z 119.8 . . ?
C01T C01Z C01S 120.3(3) . . ?
C01T C01Z H01Z 119.8 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C025 C020 H02A 109.5 . . ?
C025 C020 H02B 109.5 . . ?
C025 C020 H02C 109.5 . . ?
O00K C021 H02D 109.6 . . ?
O00K C021 H02E 109.6 . . ?
O00K C021 C024 110.1(3) . . ?
H02D C021 H02E 108.2 . . ?
C024 C021 H02D 109.6 . . ?
C024 C021 H02E 109.6 . . ?
C021 C024 H02F 109.5 . . ?
C021 C024 H02G 109.5 . . ?
C021 C024 H02H 109.5 . . ?
H02F C024 H02G 109.5 . . ?
H02F C024 H02H 109.5 . . ?
H02G C024 H02H 109.5 . . ?
O00K C025 C020 104.7(4) . . ?
O00K C025 H02I 110.8 . . ?
O00K C025 H02J 110.8 . . ?
C020 C025 H02I 110.8 . . ?
C020 C025 H02J 110.8 . . ?
H02I C025 H02J 108.9 . . ?
F0AA P1 F1AA 88.7(6) . . ?
F2AA P1 F1AA 173.3(7) . . ?
F2AA P1 F0AA 89.2(5) . . ?
F2AA P1 F3AA 88.9(5) . . ?
F2AA P1 F4AA 91.5(3) . . ?
F3AA P1 F1AA 97.4(7) . . ?
F3AA P1 F0AA 87.8(5) . . ?
F4AA P1 F1AA 82.0(7) . . ?
F4AA P1 F0AA 88.5(5) . . ?
F4AA P1 F3AA 176.3(7) . . ?
F7 P1 F1AA 90.9(5) . . ?
F7 P1 F0AA 179.6(6) . . ?
F7 P1 F2AA 91.2(5) . . ?
F7 P1 F3AA 92.0(5) . . ?
F7 P1 F4AA 91.7(5) . . ?
F2AB P1A F7A 90.9(9) . . ?
F2AB P1A F3AB 89.8(8) . . ?
F7A P1A F3AB 87.5(9) . . ?
F0AB P1A F2AB 91.2(8) . . ?
F0AB P1A F7A 176.7(11) . . ?
F0AB P1A F3AB 89.9(6) . . ?
F0AB P1A F4AB 90.9(9) . . ?
F1AB P1A F2AB 167.9(14) . . ?
F1AB P1A F7A 96.1(15) . . ?
F1AB P1A F3AB 80.6(11) . . ?
F1AB P1A F0AB 81.5(14) . . ?
F1AB P1A F4AB 98.5(13) . . ?
F4AB P1A F2AB 91.2(10) . . ?
F4AB P1A F7A 91.7(8) . . ?
F4AB P1A F3AB 178.7(12) . . ?


