# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_md599
_database_code_depnum_ccdc_archive 'CCDC 2239197'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2023-02-01 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_audit_creation_date             2022-09-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cu2 I4, 4(C2 H3 N), 2(C48 H34 Cu2 I N4 P2)'
_chemical_formula_sum            'C104 H80 Cu6 I6 N12 P4'
_chemical_formula_weight         2764.32
_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'
I I -0.4742 1.8119 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.6344(11)
_cell_length_b                   17.6663(13)
_cell_length_c                   21.4428(14)
_cell_angle_alpha                70.318(2)
_cell_angle_beta                 78.179(2)
_cell_angle_gamma                66.302(2)
_cell_volume                     5089.7(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.809
_shelx_estimated_absorpt_T_min   0.615
_exptl_absorpt_coefficient_mu    3.166
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0824 before and 0.0668 after correction. The Ratio of minimum to maximum transmission is 0.8229. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            59880
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.406
_diffrn_reflns_theta_min         1.551
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16343
_reflns_number_total             20768
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_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         1.716
_refine_diff_density_min         -1.634
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1193
_refine_ls_number_reflns         20768
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0417P)²+11.8695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1122
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4S-C7S = N5S-C9S
 1.12 with sigma of 0.01
 C8S-C7S = C9S-C10S
 1.45 with sigma of 0.01
 N5S-C10S = N4S-C8S
 2.58 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(C9S) = Uiso(N5S) = Uiso(C10S) = Uiso(C7S) = Uiso(N4S) = Uiso(C8S)
4. Others
 Sof(N3S)=Sof(C5S)=Sof(C6S)=Sof(H6SA)=Sof(H6SB)=Sof(H6SC)=1-FVAR(1)
 Sof(N2S)=Sof(C3S)=Sof(C4S)=Sof(H4SA)=Sof(H4SB)=Sof(H4SC)=FVAR(1)
 Sof(I7)=Sof(N4S)=Sof(C7S)=Sof(C8S)=Sof(H8SA)=Sof(H8SB)=Sof(H8SC)=1-FVAR(2)
 Sof(I6)=Sof(N5S)=Sof(C9S)=Sof(C10S)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C44(H44),
  C45(H45), C46(H46), C47(H47), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10),
 C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20),
  C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28),
 C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
  C38(H38), C39(H39), C44(H44), C45(H45), C46(H46), C47(H47)
5.b Idealised Me refined with riding coordinates:
 C8S(H8SA,H8SB,H8SC), C10S(H10A,H10B,H10C)
5.c Idealised Me refined as rotating group:
 C2S(H2SA,H2SB,H2SC), C4S(H4SA,H4SB,H4SC), C6S(H6SA,H6SB,H6SC), C12S(H12A,H12B,
 H12C)
;
_atom_sites_solution_hydrogens   geom
_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
I3 I -0.28051(3) 0.69622(3) 0.25356(2) 0.06519(14) Uani 1 1 d . . . . .
I4 I -0.21473(3) 0.63542(3) 0.06777(2) 0.06643(14) Uani 1 1 d . . . . .
I5 I -0.34059(2) 0.91273(2) 0.06472(2) 0.03898(9) Uani 1 1 d . . . . .
I6 I -0.0149(2) 0.4931(2) 0.2359(2) 0.0810(9) Uani 0.269(5) 1 d . . P A 1
I7 I 0.00348(13) 0.49857(9) 0.20072(18) 0.0998(8) Uani 0.731(5) 1 d . . P A 2
Cu3 Cu -0.28058(5) 0.75624(5) 0.12540(4) 0.04827(18) Uani 1 1 d . . . . .
Cu4 Cu -0.15750(6) 0.60608(5) 0.18149(5) 0.0663(2) Uani 1 1 d . . . . .
N1S N 0.4788(6) 0.3900(6) 0.4830(4) 0.126(4) Uani 1 1 d . . . . .
C1S C 0.4830(5) 0.3721(6) 0.5377(4) 0.075(2) Uani 1 1 d . . . . .
C2S C 0.4873(7) 0.3490(8) 0.6079(4) 0.109(4) Uani 1 1 d . . . . .
H2SA H 0.431963 0.335554 0.630838 0.164 Uiso 1 1 calc GR . . . .
H2SB H 0.488989 0.397274 0.619807 0.164 Uiso 1 1 calc GR . . . .
H2SC H 0.544004 0.298399 0.621109 0.164 Uiso 1 1 calc GR . . . .
N2S N 0.4975(7) -0.0405(6) 0.3025(5) 0.062(3) Uiso 0.618(11) 1 d . . P B 1
C3S C 0.4894(6) -0.0740(6) 0.2664(5) 0.041(2) Uiso 0.618(11) 1 d . . P B 1
C4S C 0.4748(9) -0.1066(7) 0.2189(6) 0.041(3) Uiso 0.618(11) 1 d . . P B 1
H4SA H 0.488428 -0.168668 0.237472 0.062 Uiso 0.618(11) 1 calc GR . P B 1
H4SB H 0.516373 -0.096057 0.178683 0.062 Uiso 0.618(11) 1 calc GR . P B 1
H4SC H 0.409428 -0.077400 0.207741 0.062 Uiso 0.618(11) 1 calc GR . P B 1
N3S N 0.5440(18) -0.1522(17) 0.3477(13) 0.124(9) Uiso 0.382(11) 1 d . . P B 2
C5S C 0.5202(16) -0.1350(15) 0.2955(12) 0.074(6) Uiso 0.382(11) 1 d . . P B 2
C6S C 0.4907(18) -0.1238(15) 0.2362(12) 0.064(7) Uiso 0.382(11) 1 d . . P B 2
H6SA H 0.448524 -0.155230 0.243714 0.096 Uiso 0.382(11) 1 calc GR . P B 2
H6SB H 0.545063 -0.145891 0.206448 0.096 Uiso 0.382(11) 1 calc GR . P B 2
H6SC H 0.457461 -0.062302 0.215976 0.096 Uiso 0.382(11) 1 calc GR . P B 2
N4S N 0.1554(11) 0.6124(11) 0.0244(8) 0.157(4) Uiso 0.731(5) 1 d D . P A 2
C7S C 0.0967(13) 0.6079(14) 0.0083(10) 0.157(4) Uiso 0.731(5) 1 d D . P A 2
C8S C 0.0404(13) 0.6002(12) -0.0326(9) 0.157(4) Uiso 0.731(5) 1 d D . P A 2
H8SA H 0.053419 0.629516 -0.079165 0.236 Uiso 0.731(5) 1 calc R . P A 2
H8SB H -0.026085 0.626813 -0.018997 0.236 Uiso 0.731(5) 1 calc R . P A 2
H8SC H 0.055244 0.539154 -0.027522 0.236 Uiso 0.731(5) 1 calc R . P A 2
N5S N 0.212(3) 0.463(3) 0.098(2) 0.157(4) Uiso 0.269(5) 1 d D . P A 1
C9S C 0.149(3) 0.450(4) 0.095(3) 0.157(4) Uiso 0.269(5) 1 d D . P A 1
C10S C 0.066(3) 0.440(3) 0.085(3) 0.157(4) Uiso 0.269(5) 1 d D . P A 1
H10A H 0.016585 0.454692 0.119971 0.236 Uiso 0.269(5) 1 calc R . P A 1
H10B H 0.080301 0.379756 0.086159 0.236 Uiso 0.269(5) 1 calc R . P A 1
H10C H 0.043258 0.477898 0.041459 0.236 Uiso 0.269(5) 1 calc R . P A 1
N6S N 0.9405(7) 0.2396(6) 0.2379(5) 0.116(3) Uani 1 1 d . . . . .
C11S C 0.8860(7) 0.3070(6) 0.2181(5) 0.091(3) Uani 1 1 d . . . . .
C12S C 0.8189(7) 0.3921(7) 0.1997(6) 0.133(5) Uani 1 1 d . . . . .
H12A H 0.816505 0.412286 0.151357 0.199 Uiso 1 1 calc GR . . . .
H12B H 0.836717 0.430393 0.214153 0.199 Uiso 1 1 calc GR . . . .
H12C H 0.757071 0.392188 0.221039 0.199 Uiso 1 1 calc GR . . . .
I1_1 I 0.62165(2) 0.30596(2) 0.30068(2) 0.03506(8) Uani 1 1 d . . . . .
Cu1_1 Cu 0.51278(4) 0.21416(4) 0.32973(3) 0.02963(13) Uani 1 1 d . . . . .
Cu2_1 Cu 0.54269(4) 0.31518(4) 0.19873(3) 0.03267(14) Uani 1 1 d . . . . .
P1_1 P 0.36394(9) 0.28876(8) 0.31499(6) 0.0280(3) Uani 1 1 d . . . . .
P2_1 P 0.58039(9) 0.19593(8) 0.17152(6) 0.0276(3) Uani 1 1 d . . . . .
N1_1 N 0.5499(3) 0.1269(3) 0.4222(2) 0.0417(11) Uani 1 1 d . . . . .
N2_1 N 0.5963(3) 0.1041(2) 0.29989(19) 0.0279(9) Uani 1 1 d . . . . .
N3_1 N 0.4093(3) 0.4054(2) 0.20959(19) 0.0294(9) Uani 1 1 d . . . . .
N4_1 N 0.5546(4) 0.4218(3) 0.1206(2) 0.0425(11) Uani 1 1 d . . . . .
C1_1 C 0.3402(4) 0.3973(3) 0.2564(2) 0.0313(11) Uani 1 1 d . . . . .
C2_1 C 0.3960(4) 0.4835(3) 0.1638(2) 0.0340(11) Uani 1 1 d . . . . .
C3_1 C 0.3135(4) 0.5542(3) 0.1629(3) 0.0435(14) Uani 1 1 d . . . . .
C4_1 C 0.2422(4) 0.5444(3) 0.2131(3) 0.0463(14) Uani 1 1 d . . . . .
H4_1 H 0.184895 0.591555 0.214423 0.056 Uiso 1 1 calc R . . . .
C5_1 C 0.2555(4) 0.4670(3) 0.2598(3) 0.0425(13) Uani 1 1 d . . . . .
H5_1 H 0.208036 0.460019 0.294430 0.051 Uiso 1 1 calc R . . . .
C6_1 C 0.3045(5) 0.6335(4) 0.1108(3) 0.0562(17) Uani 1 1 d . . . . .
H6_1 H 0.247245 0.681501 0.108443 0.067 Uiso 1 1 calc R . . . .
C7_1 C 0.3761(6) 0.6399(4) 0.0658(3) 0.0603(19) Uani 1 1 d . . . . .
H7_1 H 0.368412 0.692876 0.032071 0.072 Uiso 1 1 calc R . . . .
C8_1 C 0.4632(5) 0.5705(4) 0.0665(3) 0.0514(16) Uani 1 1 d . . . . .
C9_1 C 0.4736(5) 0.4908(3) 0.1156(2) 0.0424(14) Uani 1 1 d . . . . .
C10_1 C 0.6260(5) 0.4306(4) 0.0778(3) 0.0576(17) Uani 1 1 d . . . . .
H10_1 H 0.683216 0.382430 0.081187 0.069 Uiso 1 1 calc R . . . .
C11_1 C 0.6226(6) 0.5063(5) 0.0279(3) 0.069(2) Uani 1 1 d . . . . .
H11_1 H 0.676150 0.509269 -0.001778 0.083 Uiso 1 1 calc R . . . .
C12_1 C 0.5413(6) 0.5758(5) 0.0223(3) 0.067(2) Uani 1 1 d . . . . .
H12_1 H 0.537536 0.627920 -0.011581 0.080 Uiso 1 1 calc R . . . .
C13_1 C 0.2894(4) 0.3141(3) 0.3886(3) 0.0414(13) Uani 1 1 d . . . . .
C14_1 C 0.2024(4) 0.3044(4) 0.4070(3) 0.0553(17) Uani 1 1 d . . . . .
H14_1 H 0.178003 0.284686 0.381045 0.066 Uiso 1 1 calc R . . . .
C15_1 C 0.1524(6) 0.3247(5) 0.4650(4) 0.085(3) Uani 1 1 d . . . . .
H15_1 H 0.092940 0.319138 0.478323 0.103 Uiso 1 1 calc R . . . .
C16_1 C 0.1878(8) 0.3525(5) 0.5030(4) 0.095(4) Uani 1 1 d . . . . .
H16_1 H 0.152743 0.366435 0.541986 0.114 Uiso 1 1 calc R . . . .
C17_1 C 0.2724(7) 0.3600(4) 0.4848(3) 0.081(3) Uani 1 1 d . . . . .
H17_1 H 0.296454 0.378957 0.511615 0.097 Uiso 1 1 calc R . . . .
C18_1 C 0.3250(5) 0.3409(4) 0.4284(3) 0.0535(17) Uani 1 1 d . . . . .
H18_1 H 0.384867 0.345865 0.416766 0.064 Uiso 1 1 calc R . . . .
C19_1 C 0.3020(4) 0.2435(3) 0.2837(3) 0.0360(12) Uani 1 1 d . . . . .
C20_1 C 0.3416(4) 0.1551(4) 0.2915(3) 0.0419(13) Uani 1 1 d . . . . .
H20_1 H 0.401899 0.122490 0.307652 0.050 Uiso 1 1 calc R . . . .
C21_1 C 0.2922(6) 0.1154(5) 0.2756(3) 0.0636(19) Uani 1 1 d . . . . .
H21_1 H 0.318396 0.054985 0.281253 0.076 Uiso 1 1 calc R . . . .
C22_1 C 0.2063(7) 0.1621(6) 0.2519(4) 0.083(3) Uani 1 1 d . . . . .
H22_1 H 0.172145 0.133633 0.242750 0.100 Uiso 1 1 calc R . . . .
C23_1 C 0.1683(6) 0.2501(6) 0.2409(4) 0.078(2) Uani 1 1 d . . . . .
H23_1 H 0.109414 0.282402 0.222560 0.094 Uiso 1 1 calc R . . . .
C24_1 C 0.2160(4) 0.2908(5) 0.2565(3) 0.0573(17) Uani 1 1 d . . . . .
H24_1 H 0.190113 0.351587 0.248752 0.069 Uiso 1 1 calc R . . . .
C25_1 C 0.6815(3) 0.1781(3) 0.1109(2) 0.0300(10) Uani 1 1 d . . . . .
C26_1 C 0.7570(4) 0.1948(3) 0.1199(3) 0.0390(12) Uani 1 1 d . . . . .
H26_1 H 0.753259 0.215784 0.156112 0.047 Uiso 1 1 calc R . . . .
C27_1 C 0.8374(4) 0.1814(4) 0.0772(3) 0.0452(14) Uani 1 1 d . . . . .
H27_1 H 0.888620 0.192560 0.084494 0.054 Uiso 1 1 calc R . . . .
C28_1 C 0.8431(4) 0.1519(4) 0.0240(3) 0.0465(14) Uani 1 1 d . . . . .
H28_1 H 0.897885 0.143889 -0.005872 0.056 Uiso 1 1 calc R . . . .
C29_1 C 0.7702(4) 0.1341(4) 0.0140(3) 0.0470(14) Uani 1 1 d . . . . .
H29_1 H 0.774834 0.113170 -0.022448 0.056 Uiso 1 1 calc R . . . .
C30_1 C 0.6895(4) 0.1465(3) 0.0573(2) 0.0367(12) Uani 1 1 d . . . . .
H30_1 H 0.639354 0.133600 0.050377 0.044 Uiso 1 1 calc R . . . .
C31_1 C 0.4885(3) 0.1853(3) 0.1383(2) 0.0300(10) Uani 1 1 d . . . . .
C32_1 C 0.4088(4) 0.2578(3) 0.1224(2) 0.0370(12) Uani 1 1 d . . . . .
H32_1 H 0.401844 0.309073 0.131509 0.044 Uiso 1 1 calc R . . . .
C33_1 C 0.3386(4) 0.2554(4) 0.0931(3) 0.0513(16) Uani 1 1 d . . . . .
H33_1 H 0.283684 0.305308 0.082399 0.062 Uiso 1 1 calc R . . . .
C34_1 C 0.3477(4) 0.1819(5) 0.0796(3) 0.0553(16) Uani 1 1 d . . . . .
H34_1 H 0.300314 0.181261 0.058448 0.066 Uiso 1 1 calc R . . . .
C35_1 C 0.4260(4) 0.1090(4) 0.0969(3) 0.0496(15) Uani 1 1 d . . . . .
H35_1 H 0.431735 0.057515 0.088696 0.060 Uiso 1 1 calc R . . . .
C36_1 C 0.4969(4) 0.1098(4) 0.1264(3) 0.0409(12) Uani 1 1 d . . . . .
H36_1 H 0.550755 0.059135 0.138296 0.049 Uiso 1 1 calc R . . . .
C37_1 C 0.5311(4) 0.1382(5) 0.4810(3) 0.0564(17) Uani 1 1 d . . . . .
H37_1 H 0.495247 0.194606 0.484989 0.068 Uiso 1 1 calc R . . . .
C38_1 C 0.5615(5) 0.0707(7) 0.5395(3) 0.077(3) Uani 1 1 d . . . . .
H38_1 H 0.546267 0.081939 0.581485 0.092 Uiso 1 1 calc R . . . .
C39_1 C 0.6129(5) -0.0108(6) 0.5349(3) 0.080(3) Uani 1 1 d . . . . .
H39_1 H 0.632772 -0.056872 0.573889 0.096 Uiso 1 1 calc R . . . .
C40_1 C 0.6361(4) -0.0261(5) 0.4731(3) 0.0584(19) Uani 1 1 d . . . . .
C41_1 C 0.6023(4) 0.0461(4) 0.4169(3) 0.0437(14) Uani 1 1 d . . . . .
C42_1 C 0.6274(3) 0.0330(3) 0.3522(2) 0.0332(11) Uani 1 1 d . . . . .
C43_1 C 0.6837(4) -0.0489(4) 0.3441(3) 0.0478(15) Uani 1 1 d . . . . .
C44_1 C 0.7142(5) -0.1187(4) 0.4019(4) 0.071(2) Uani 1 1 d . . . . .
H44_1 H 0.752780 -0.174304 0.397290 0.086 Uiso 1 1 calc R . . . .
C45_1 C 0.6896(5) -0.1076(5) 0.4629(4) 0.074(2) Uani 1 1 d . . . . .
H45_1 H 0.708882 -0.156285 0.500408 0.089 Uiso 1 1 calc R . . . .
C46_1 C 0.7092(4) -0.0553(4) 0.2796(3) 0.0513(16) Uani 1 1 d . . . . .
H46_1 H 0.747672 -0.109382 0.272012 0.062 Uiso 1 1 calc R . . . .
C47_1 C 0.6792(4) 0.0155(3) 0.2275(3) 0.0384(12) Uani 1 1 d . . . . .
H47_1 H 0.696443 0.011177 0.183332 0.046 Uiso 1 1 calc R . . . .
C48_1 C 0.6224(3) 0.0953(3) 0.2389(2) 0.0285(10) Uani 1 1 d . . . . .
I1_2 I 0.26063(2) 0.88652(2) 0.34482(2) 0.03376(8) Uani 1 1 d . . . . .
Cu1_2 Cu 0.21363(4) 0.83532(4) 0.25761(3) 0.02850(13) Uani 1 1 d . . . . .
Cu2_2 Cu 0.11947(4) 0.83214(4) 0.38607(3) 0.02996(13) Uani 1 1 d . . . . .
P1_2 P 0.07506(8) 0.91702(8) 0.22160(6) 0.0272(3) Uani 1 1 d . . . . .
P2_2 P 0.16475(9) 0.69385(8) 0.39874(6) 0.0296(3) Uani 1 1 d . . . . .
N1_2 N 0.3223(3) 0.8217(3) 0.1809(2) 0.0304(9) Uani 1 1 d . . . . .
N2_2 N 0.2884(3) 0.7042(2) 0.29187(19) 0.0272(8) Uani 1 1 d . . . . .
N3_2 N 0.0035(3) 0.9342(2) 0.34384(19) 0.0274(8) Uani 1 1 d . . . . .
N4_2 N 0.0428(3) 0.8633(3) 0.4720(2) 0.0333(9) Uani 1 1 d . . . . .
C1_2 C -0.0134(3) 0.9701(3) 0.2796(2) 0.0292(10) Uani 1 1 d . . . . .
C2_2 C -0.0589(3) 0.9711(3) 0.3893(2) 0.0298(10) Uani 1 1 d . . . . .
C3_2 C -0.1404(3) 1.0447(3) 0.3717(3) 0.0352(12) Uani 1 1 d . . . . .
C4_2 C -0.1553(4) 1.0810(3) 0.3049(3) 0.0366(12) Uani 1 1 d . . . . .
H4_2 H -0.209119 1.130832 0.291065 0.044 Uiso 1 1 calc R . . . .
C5_2 C -0.0923(3) 1.0450(3) 0.2585(3) 0.0352(11) Uani 1 1 d . . . . .
H5_2 H -0.101812 1.070235 0.212552 0.042 Uiso 1 1 calc R . . . .
C6_2 C -0.2015(4) 1.0789(4) 0.4234(3) 0.0432(14) Uani 1 1 d . . . . .
H6_2 H -0.255821 1.129261 0.411982 0.052 Uiso 1 1 calc R . . . .
C7_2 C -0.1833(4) 1.0409(4) 0.4881(3) 0.0411(13) Uani 1 1 d . . . . .
H7_2 H -0.225691 1.064471 0.521303 0.049 Uiso 1 1 calc R . . . .
C8_2 C -0.1015(4) 0.9661(4) 0.5073(3) 0.0366(12) Uani 1 1 d . . . . .
C9_2 C -0.0379(3) 0.9317(3) 0.4579(2) 0.0313(11) Uani 1 1 d . . . . .
C10_2 C 0.0611(4) 0.8260(4) 0.5354(3) 0.0410(13) Uani 1 1 d . . . . .
H10_2 H 0.117892 0.778164 0.545655 0.049 Uiso 1 1 calc R . . . .
C11_2 C 0.0002(4) 0.8542(4) 0.5880(3) 0.0486(15) Uani 1 1 d . . . . .
H11_2 H 0.014640 0.824547 0.632756 0.058 Uiso 1 1 calc R . . . .
C12_2 C -0.0797(4) 0.9247(4) 0.5734(3) 0.0456(14) Uani 1 1 d . . . . .
H12_2 H -0.120652 0.945743 0.608164 0.055 Uiso 1 1 calc R . . . .
C13_2 C 0.0800(3) 1.0092(3) 0.1516(2) 0.0322(11) Uani 1 1 d . . . . .
C14_2 C 0.0915(5) 1.0770(5) 0.1628(3) 0.0594(18) Uani 1 1 d . . . . .
H14_2 H 0.089862 1.077918 0.207076 0.071 Uiso 1 1 calc R . . . .
C15_2 C 0.1053(5) 1.1437(5) 0.1100(4) 0.0649(19) Uani 1 1 d . . . . .
H15_2 H 0.112818 1.190079 0.118412 0.078 Uiso 1 1 calc R . . . .
C16_2 C 0.1081(4) 1.1433(4) 0.0467(3) 0.0550(17) Uani 1 1 d . . . . .
H16_2 H 0.118528 1.188763 0.010763 0.066 Uiso 1 1 calc R . . . .
C17_2 C 0.0961(5) 1.0778(4) 0.0349(3) 0.0572(17) Uani 1 1 d . . . . .
H17_2 H 0.098346 1.077491 -0.009643 0.069 Uiso 1 1 calc R . . . .
C18_2 C 0.0804(4) 1.0109(4) 0.0870(3) 0.0444(14) Uani 1 1 d . . . . .
H18_2 H 0.069983 0.966386 0.077907 0.053 Uiso 1 1 calc R . . . .
C19_2 C 0.0155(3) 0.8680(3) 0.1909(2) 0.0294(10) Uani 1 1 d . . . . .
C20_2 C 0.0646(4) 0.7861(4) 0.1846(3) 0.0548(17) Uani 1 1 d . . . . .
H20_2 H 0.126747 0.756330 0.197847 0.066 Uiso 1 1 calc R . . . .
C21_2 C 0.0248(5) 0.7464(4) 0.1590(4) 0.070(2) Uani 1 1 d . . . . .
H21_2 H 0.061092 0.691326 0.152574 0.084 Uiso 1 1 calc R . . . .
C22_2 C -0.0650(4) 0.7856(4) 0.1432(3) 0.0483(15) Uani 1 1 d . . . . .
H22_2 H -0.093374 0.757087 0.128188 0.058 Uiso 1 1 calc R . . . .
C23_2 C -0.1149(4) 0.8674(5) 0.1493(3) 0.0543(17) Uani 1 1 d . . . . .
H23_2 H -0.177664 0.896096 0.137112 0.065 Uiso 1 1 calc R . . . .
C24_2 C -0.0750(4) 0.9081(4) 0.1727(3) 0.0485(15) Uani 1 1 d . . . . .
H24_2 H -0.110415 0.964739 0.176264 0.058 Uiso 1 1 calc R . . . .
C25_2 C 0.0819(3) 0.6589(3) 0.3789(2) 0.0340(11) Uani 1 1 d . . . . .
C26_2 C -0.0006(4) 0.7218(4) 0.3534(3) 0.0448(14) Uani 1 1 d . . . . .
H26_2 H -0.014579 0.780211 0.351036 0.054 Uiso 1 1 calc R . . . .
C27_2 C -0.0635(4) 0.7001(4) 0.3312(3) 0.0500(15) Uani 1 1 d . . . . .
H27_2 H -0.119361 0.743641 0.313090 0.060 Uiso 1 1 calc R . . . .
C28_2 C -0.0441(4) 0.6163(4) 0.3356(3) 0.0520(15) Uani 1 1 d . . . . .
H28_2 H -0.086361 0.601626 0.320044 0.062 Uiso 1 1 calc R . . . .
C29_2 C 0.0364(4) 0.5523(4) 0.3624(3) 0.0498(15) Uani 1 1 d . . . . .
H29_2 H 0.048446 0.493853 0.366104 0.060 Uiso 1 1 calc R . . . .
C30_2 C 0.0996(4) 0.5732(4) 0.3841(3) 0.0428(13) Uani 1 1 d . . . . .
H30_2 H 0.154971 0.529072 0.402438 0.051 Uiso 1 1 calc R . . . .
C31_2 C 0.1965(4) 0.6304(3) 0.4828(3) 0.0358(11) Uani 1 1 d . . . . .
C32_2 C 0.1447(5) 0.5854(4) 0.5282(3) 0.0548(16) Uani 1 1 d . . . . .
H32_2 H 0.093363 0.580670 0.514637 0.066 Uiso 1 1 calc R . . . .
C33_2 C 0.1676(7) 0.5473(6) 0.5934(4) 0.089(3) Uani 1 1 d . . . . .
H33_2 H 0.130711 0.517682 0.624564 0.107 Uiso 1 1 calc R . . . .
C34_2 C 0.2428(6) 0.5516(5) 0.6135(4) 0.077(2) Uani 1 1 d . . . . .
H34_2 H 0.259420 0.523038 0.657996 0.093 Uiso 1 1 calc R . . . .
C35_2 C 0.2941(5) 0.5973(4) 0.5693(3) 0.0604(17) Uani 1 1 d . . . . .
H35_2 H 0.345643 0.601505 0.583088 0.072 Uiso 1 1 calc R . . . .
C36_2 C 0.2700(4) 0.6369(4) 0.5046(3) 0.0462(14) Uani 1 1 d . . . . .
H36_2 H 0.304746 0.669433 0.474308 0.055 Uiso 1 1 calc R . . . .
C37_2 C 0.3388(3) 0.8798(3) 0.1261(2) 0.0342(11) Uani 1 1 d . . . . .
H37_2 H 0.293489 0.936647 0.115841 0.041 Uiso 1 1 calc R . . . .
C38_2 C 0.4197(4) 0.8610(4) 0.0829(3) 0.0384(12) Uani 1 1 d . . . . .
H38_2 H 0.428481 0.904436 0.044291 0.046 Uiso 1 1 calc R . . . .
C39_2 C 0.4861(4) 0.7796(4) 0.0967(3) 0.0390(12) Uani 1 1 d . . . . .
H39_2 H 0.541471 0.765990 0.067957 0.047 Uiso 1 1 calc R . . . .
C40_2 C 0.4714(3) 0.7164(3) 0.1539(2) 0.0338(11) Uani 1 1 d . . . . .
C41_2 C 0.3872(3) 0.7401(3) 0.1942(2) 0.0280(10) Uani 1 1 d . . . . .
C42_2 C 0.3685(3) 0.6776(3) 0.2530(2) 0.0270(10) Uani 1 1 d . . . . .
C43_2 C 0.4338(3) 0.5924(3) 0.2700(3) 0.0333(11) Uani 1 1 d . . . . .
C44_2 C 0.5185(4) 0.5704(4) 0.2274(3) 0.0412(13) Uani 1 1 d . . . . .
H44_2 H 0.562688 0.512982 0.238033 0.049 Uiso 1 1 calc R . . . .
C45_2 C 0.5367(4) 0.6293(4) 0.1728(3) 0.0425(13) Uani 1 1 d . . . . .
H45_2 H 0.593931 0.612928 0.146252 0.051 Uiso 1 1 calc R . . . .
C46_2 C 0.4142(4) 0.5343(3) 0.3285(3) 0.0369(12) Uani 1 1 d . . . . .
H46_2 H 0.455619 0.475879 0.340613 0.044 Uiso 1 1 calc R . . . .
C47_2 C 0.3348(4) 0.5625(3) 0.3682(3) 0.0359(11) Uani 1 1 d . . . . .
H47_2 H 0.321879 0.524280 0.409084 0.043 Uiso 1 1 calc R . . . .
C48_2 C 0.2724(3) 0.6480(3) 0.3485(2) 0.0285(10) 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
I3 Cu3 2.5911(9) . ?
I3 Cu4 2.5692(11) . ?
I4 Cu3 2.5753(9) . ?
I4 Cu4 2.5857(11) . ?
I5 Cu3 2.4917(8) . ?
I6 Cu4 2.496(3) . ?
I7 Cu4 2.4833(14) . ?
Cu3 Cu4 2.6235(10) . ?
N1S C1S 1.115(10) . ?
C1S C2S 1.428(11) . ?
N2S C3S 1.171(12) . ?
C3S C4S 1.421(15) . ?
N3S C5S 1.15(3) . ?
C5S C6S 1.36(3) . ?
N4S C7S 1.083(9) . ?
C7S C8S 1.434(9) . ?
N5S C9S 1.122(9) . ?
C9S C10S 1.455(9) . ?
N6S C11S 1.147(11) . ?
C11S C12S 1.420(13) . ?
I1_1 Cu1_1 2.6495(7) . ?
I1_1 Cu2_1 2.6522(7) . ?
Cu1_1 Cu2_1 2.8373(8) . ?
Cu1_1 P1_1 2.1925(14) . ?
Cu1_1 N1_1 2.082(4) . ?
Cu1_1 N2_1 2.086(4) . ?
Cu2_1 P2_1 2.1943(13) . ?
Cu2_1 N3_1 2.079(4) . ?
Cu2_1 N4_1 2.102(4) . ?
P1_1 C1_1 1.840(5) . ?
P1_1 C13_1 1.831(5) . ?
P1_1 C19_1 1.810(5) . ?
P2_1 C25_1 1.822(5) . ?
P2_1 C31_1 1.826(5) . ?
P2_1 C48_1 1.844(5) . ?
N1_1 C37_1 1.301(7) . ?
N1_1 C41_1 1.360(8) . ?
N2_1 C42_1 1.363(6) . ?
N2_1 C48_1 1.329(6) . ?
N3_1 C1_1 1.334(6) . ?
N3_1 C2_1 1.361(6) . ?
N4_1 C9_1 1.351(7) . ?
N4_1 C10_1 1.318(8) . ?
C1_1 C5_1 1.409(7) . ?
C2_1 C3_1 1.388(8) . ?
C2_1 C9_1 1.441(8) . ?
C3_1 C4_1 1.403(9) . ?
C3_1 C6_1 1.443(8) . ?
C4_1 C5_1 1.360(8) . ?
C6_1 C7_1 1.335(10) . ?
C7_1 C8_1 1.419(10) . ?
C8_1 C9_1 1.417(7) . ?
C8_1 C12_1 1.398(10) . ?
C10_1 C11_1 1.392(9) . ?
C11_1 C12_1 1.359(11) . ?
C13_1 C14_1 1.399(9) . ?
C13_1 C18_1 1.392(9) . ?
C14_1 C15_1 1.401(10) . ?
C15_1 C16_1 1.372(14) . ?
C16_1 C17_1 1.346(14) . ?
C17_1 C18_1 1.378(9) . ?
C19_1 C20_1 1.393(8) . ?
C19_1 C24_1 1.391(8) . ?
C20_1 C21_1 1.384(8) . ?
C21_1 C22_1 1.359(11) . ?
C22_1 C23_1 1.375(12) . ?
C23_1 C24_1 1.372(10) . ?
C25_1 C26_1 1.388(7) . ?
C25_1 C30_1 1.403(7) . ?
C26_1 C27_1 1.382(8) . ?
C27_1 C28_1 1.380(8) . ?
C28_1 C29_1 1.370(9) . ?
C29_1 C30_1 1.392(8) . ?
C31_1 C32_1 1.381(7) . ?
C31_1 C36_1 1.391(7) . ?
C32_1 C33_1 1.392(8) . ?
C33_1 C34_1 1.371(9) . ?
C34_1 C35_1 1.376(9) . ?
C35_1 C36_1 1.390(8) . ?
C37_1 C38_1 1.415(9) . ?
C38_1 C39_1 1.363(12) . ?
C39_1 C40_1 1.390(10) . ?
C40_1 C41_1 1.429(7) . ?
C40_1 C45_1 1.411(11) . ?
C41_1 C42_1 1.431(8) . ?
C42_1 C43_1 1.408(8) . ?
C43_1 C44_1 1.424(8) . ?
C43_1 C46_1 1.388(9) . ?
C44_1 C45_1 1.342(11) . ?
C46_1 C47_1 1.355(8) . ?
C47_1 C48_1 1.406(7) . ?
I1_2 Cu1_2 2.6629(7) . ?
I1_2 Cu2_2 2.6281(7) . ?
Cu1_2 Cu2_2 2.8387(8) . ?
Cu1_2 P1_2 2.1896(13) . ?
Cu1_2 N1_2 2.108(4) . ?
Cu1_2 N2_2 2.074(4) . ?
Cu2_2 P2_2 2.1876(14) . ?
Cu2_2 N3_2 2.075(4) . ?
Cu2_2 N4_2 2.093(4) . ?
P1_2 C1_2 1.839(5) . ?
P1_2 C13_2 1.822(5) . ?
P1_2 C19_2 1.825(5) . ?
P2_2 C25_2 1.812(5) . ?
P2_2 C31_2 1.820(5) . ?
P2_2 C48_2 1.843(5) . ?
N1_2 C37_2 1.334(6) . ?
N1_2 C41_2 1.362(6) . ?
N2_2 C42_2 1.359(6) . ?
N2_2 C48_2 1.337(6) . ?
N3_2 C1_2 1.340(6) . ?
N3_2 C2_2 1.361(6) . ?
N4_2 C9_2 1.353(6) . ?
N4_2 C10_2 1.329(7) . ?
C1_2 C5_2 1.410(7) . ?
C2_2 C3_2 1.411(7) . ?
C2_2 C9_2 1.442(7) . ?
C3_2 C4_2 1.385(7) . ?
C3_2 C6_2 1.435(7) . ?
C4_2 C5_2 1.372(7) . ?
C6_2 C7_2 1.356(8) . ?
C7_2 C8_2 1.429(7) . ?
C8_2 C9_2 1.413(7) . ?
C8_2 C12_2 1.401(8) . ?
C10_2 C11_2 1.408(7) . ?
C11_2 C12_2 1.363(8) . ?
C13_2 C14_2 1.381(8) . ?
C13_2 C18_2 1.375(7) . ?
C14_2 C15_2 1.387(9) . ?
C15_2 C16_2 1.350(10) . ?
C16_2 C17_2 1.354(10) . ?
C17_2 C18_2 1.391(8) . ?
C19_2 C20_2 1.377(8) . ?
C19_2 C24_2 1.376(7) . ?
C20_2 C21_2 1.389(9) . ?
C21_2 C22_2 1.350(9) . ?
C22_2 C23_2 1.375(9) . ?
C23_2 C24_2 1.375(8) . ?
C25_2 C26_2 1.388(7) . ?
C25_2 C30_2 1.395(7) . ?
C26_2 C27_2 1.400(8) . ?
C27_2 C28_2 1.360(9) . ?
C28_2 C29_2 1.381(8) . ?
C29_2 C30_2 1.388(8) . ?
C31_2 C32_2 1.381(8) . ?
C31_2 C36_2 1.384(8) . ?
C32_2 C33_2 1.382(9) . ?
C33_2 C34_2 1.370(11) . ?
C34_2 C35_2 1.374(10) . ?
C35_2 C36_2 1.380(8) . ?
C37_2 C38_2 1.398(7) . ?
C38_2 C39_2 1.369(8) . ?
C39_2 C40_2 1.404(7) . ?
C40_2 C41_2 1.410(6) . ?
C40_2 C45_2 1.434(7) . ?
C41_2 C42_2 1.437(7) . ?
C42_2 C43_2 1.410(7) . ?
C43_2 C44_2 1.439(7) . ?
C43_2 C46_2 1.396(7) . ?
C44_2 C45_2 1.348(8) . ?
C46_2 C47_2 1.368(7) . ?
C47_2 C48_2 1.402(7) . ?

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
Cu4 I3 Cu3 61.11(3) . . ?
Cu3 I4 Cu4 61.10(3) . . ?
I3 Cu3 Cu4 59.03(3) . . ?
I4 Cu3 I3 112.25(3) . . ?
I4 Cu3 Cu4 59.64(3) . . ?
I5 Cu3 I3 124.02(3) . . ?
I5 Cu3 I4 123.72(3) . . ?
I5 Cu3 Cu4 157.23(4) . . ?
I3 Cu4 I4 112.63(3) . . ?
I3 Cu4 Cu3 59.85(3) . . ?
I4 Cu4 Cu3 59.25(3) . . ?
I6 Cu4 I3 116.49(11) . . ?
I6 Cu4 I4 130.29(11) . . ?
I6 Cu4 Cu3 161.88(12) . . ?
I7 Cu4 I3 132.15(9) . . ?
I7 Cu4 I4 115.22(9) . . ?
I7 Cu4 Cu3 154.29(9) . . ?
N1S C1S C2S 179.3(11) . . ?
N2S C3S C4S 174.5(11) . . ?
N3S C5S C6S 173(3) . . ?
N4S C7S C8S 161(2) . . ?
N5S C9S C10S 175(7) . . ?
N6S C11S C12S 174.1(14) . . ?
Cu1_1 I1_1 Cu2_1 64.71(2) . . ?
I1_1 Cu1_1 Cu2_1 57.691(19) . . ?
P1_1 Cu1_1 I1_1 115.53(4) . . ?
P1_1 Cu1_1 Cu2_1 84.44(4) . . ?
N1_1 Cu1_1 I1_1 104.70(13) . . ?
N1_1 Cu1_1 Cu2_1 156.42(13) . . ?
N1_1 Cu1_1 P1_1 118.80(13) . . ?
N1_1 Cu1_1 N2_1 80.54(17) . . ?
N2_1 Cu1_1 I1_1 104.07(11) . . ?
N2_1 Cu1_1 Cu2_1 88.54(11) . . ?
N2_1 Cu1_1 P1_1 126.88(11) . . ?
I1_1 Cu2_1 Cu1_1 57.599(19) . . ?
P2_1 Cu2_1 I1_1 117.54(4) . . ?
P2_1 Cu2_1 Cu1_1 84.74(4) . . ?
N3_1 Cu2_1 I1_1 101.62(11) . . ?
N3_1 Cu2_1 Cu1_1 88.78(11) . . ?
N3_1 Cu2_1 P2_1 127.57(12) . . ?
N3_1 Cu2_1 N4_1 80.28(17) . . ?
N4_1 Cu2_1 I1_1 107.49(13) . . ?
N4_1 Cu2_1 Cu1_1 159.47(12) . . ?
N4_1 Cu2_1 P2_1 115.70(13) . . ?
C1_1 P1_1 Cu1_1 114.30(17) . . ?
C13_1 P1_1 Cu1_1 115.71(19) . . ?
C13_1 P1_1 C1_1 101.1(2) . . ?
C19_1 P1_1 Cu1_1 117.26(18) . . ?
C19_1 P1_1 C1_1 103.0(2) . . ?
C19_1 P1_1 C13_1 103.4(3) . . ?
C25_1 P2_1 Cu2_1 113.26(17) . . ?
C25_1 P2_1 C31_1 105.9(2) . . ?
C25_1 P2_1 C48_1 99.9(2) . . ?
C31_1 P2_1 Cu2_1 116.16(16) . . ?
C31_1 P2_1 C48_1 104.6(2) . . ?
C48_1 P2_1 Cu2_1 115.32(16) . . ?
C37_1 N1_1 Cu1_1 130.5(5) . . ?
C37_1 N1_1 C41_1 118.0(5) . . ?
C41_1 N1_1 Cu1_1 111.4(3) . . ?
C42_1 N2_1 Cu1_1 112.6(3) . . ?
C48_1 N2_1 Cu1_1 129.3(3) . . ?
C48_1 N2_1 C42_1 118.1(4) . . ?
C1_1 N3_1 Cu2_1 128.7(3) . . ?
C1_1 N3_1 C2_1 118.2(4) . . ?
C2_1 N3_1 Cu2_1 113.0(3) . . ?
C9_1 N4_1 Cu2_1 111.6(4) . . ?
C10_1 N4_1 Cu2_1 130.7(4) . . ?
C10_1 N4_1 C9_1 117.7(5) . . ?
N3_1 C1_1 P1_1 115.0(4) . . ?
N3_1 C1_1 C5_1 121.9(5) . . ?
C5_1 C1_1 P1_1 123.2(4) . . ?
N3_1 C2_1 C3_1 123.0(5) . . ?
N3_1 C2_1 C9_1 116.6(5) . . ?
C3_1 C2_1 C9_1 120.4(5) . . ?
C2_1 C3_1 C4_1 117.7(5) . . ?
C2_1 C3_1 C6_1 119.0(6) . . ?
C4_1 C3_1 C6_1 123.3(6) . . ?
C5_1 C4_1 C3_1 119.7(5) . . ?
C4_1 C5_1 C1_1 119.5(6) . . ?
C7_1 C6_1 C3_1 120.5(6) . . ?
C6_1 C7_1 C8_1 122.4(6) . . ?
C9_1 C8_1 C7_1 118.7(6) . . ?
C12_1 C8_1 C7_1 124.2(6) . . ?
C12_1 C8_1 C9_1 117.1(6) . . ?
N4_1 C9_1 C2_1 118.5(4) . . ?
N4_1 C9_1 C8_1 122.6(6) . . ?
C8_1 C9_1 C2_1 118.9(6) . . ?
N4_1 C10_1 C11_1 123.9(7) . . ?
C12_1 C11_1 C10_1 118.8(7) . . ?
C11_1 C12_1 C8_1 119.9(6) . . ?
C14_1 C13_1 P1_1 123.2(5) . . ?
C18_1 C13_1 P1_1 116.7(5) . . ?
C18_1 C13_1 C14_1 120.1(6) . . ?
C13_1 C14_1 C15_1 117.9(8) . . ?
C16_1 C15_1 C14_1 121.2(8) . . ?
C17_1 C16_1 C15_1 119.8(7) . . ?
C16_1 C17_1 C18_1 121.7(9) . . ?
C17_1 C18_1 C13_1 119.3(8) . . ?
C20_1 C19_1 P1_1 116.7(4) . . ?
C24_1 C19_1 P1_1 123.8(5) . . ?
C24_1 C19_1 C20_1 119.4(5) . . ?
C21_1 C20_1 C19_1 119.2(6) . . ?
C22_1 C21_1 C20_1 120.5(7) . . ?
C21_1 C22_1 C23_1 120.9(7) . . ?
C24_1 C23_1 C22_1 119.6(7) . . ?
C23_1 C24_1 C19_1 120.3(7) . . ?
C26_1 C25_1 P2_1 117.3(4) . . ?
C26_1 C25_1 C30_1 117.9(5) . . ?
C30_1 C25_1 P2_1 124.8(4) . . ?
C27_1 C26_1 C25_1 121.3(5) . . ?
C28_1 C27_1 C26_1 119.8(5) . . ?
C29_1 C28_1 C27_1 120.4(5) . . ?
C28_1 C29_1 C30_1 120.0(5) . . ?
C29_1 C30_1 C25_1 120.6(5) . . ?
C32_1 C31_1 P2_1 116.9(4) . . ?
C32_1 C31_1 C36_1 119.7(5) . . ?
C36_1 C31_1 P2_1 123.3(4) . . ?
C31_1 C32_1 C33_1 119.8(5) . . ?
C34_1 C33_1 C32_1 120.7(6) . . ?
C33_1 C34_1 C35_1 119.5(6) . . ?
C34_1 C35_1 C36_1 120.8(6) . . ?
C35_1 C36_1 C31_1 119.5(5) . . ?
N1_1 C37_1 C38_1 123.2(7) . . ?
C39_1 C38_1 C37_1 119.3(7) . . ?
C38_1 C39_1 C40_1 119.7(6) . . ?
C39_1 C40_1 C41_1 116.9(7) . . ?
C39_1 C40_1 C45_1 124.2(6) . . ?
C45_1 C40_1 C41_1 118.9(6) . . ?
N1_1 C41_1 C40_1 122.8(6) . . ?
N1_1 C41_1 C42_1 118.9(4) . . ?
C40_1 C41_1 C42_1 118.3(6) . . ?
N2_1 C42_1 C41_1 116.4(5) . . ?
N2_1 C42_1 C43_1 122.6(5) . . ?
C43_1 C42_1 C41_1 121.0(5) . . ?
C42_1 C43_1 C44_1 118.3(6) . . ?
C46_1 C43_1 C42_1 117.5(5) . . ?
C46_1 C43_1 C44_1 124.2(6) . . ?
C45_1 C44_1 C43_1 121.3(7) . . ?
C44_1 C45_1 C40_1 122.2(6) . . ?
C47_1 C46_1 C43_1 120.0(5) . . ?
C46_1 C47_1 C48_1 119.8(5) . . ?
N2_1 C48_1 P2_1 114.8(3) . . ?
N2_1 C48_1 C47_1 122.0(4) . . ?
C47_1 C48_1 P2_1 123.2(4) . . ?
Cu2_2 I1_2 Cu1_2 64.889(19) . . ?
I1_2 Cu1_2 Cu2_2 56.964(19) . . ?
P1_2 Cu1_2 I1_2 113.92(4) . . ?
P1_2 Cu1_2 Cu2_2 85.02(4) . . ?
N1_2 Cu1_2 I1_2 108.14(11) . . ?
N1_2 Cu1_2 Cu2_2 160.81(11) . . ?
N1_2 Cu1_2 P1_2 113.49(11) . . ?
N2_2 Cu1_2 I1_2 98.30(11) . . ?
N2_2 Cu1_2 Cu2_2 89.50(11) . . ?
N2_2 Cu1_2 P1_2 136.62(11) . . ?
N2_2 Cu1_2 N1_2 80.42(16) . . ?
I1_2 Cu2_2 Cu1_2 58.148(18) . . ?
P2_2 Cu2_2 I1_2 111.51(4) . . ?
P2_2 Cu2_2 Cu1_2 83.70(4) . . ?
N3_2 Cu2_2 I1_2 105.78(11) . . ?
N3_2 Cu2_2 Cu1_2 89.88(11) . . ?
N3_2 Cu2_2 P2_2 130.74(12) . . ?
N3_2 Cu2_2 N4_2 80.51(15) . . ?
N4_2 Cu2_2 I1_2 114.01(12) . . ?
N4_2 Cu2_2 Cu1_2 165.53(12) . . ?
N4_2 Cu2_2 P2_2 110.77(12) . . ?
C1_2 P1_2 Cu1_2 116.54(16) . . ?
C13_2 P1_2 Cu1_2 111.64(16) . . ?
C13_2 P1_2 C1_2 101.5(2) . . ?
C13_2 P1_2 C19_2 103.6(2) . . ?
C19_2 P1_2 Cu1_2 117.29(16) . . ?
C19_2 P1_2 C1_2 104.4(2) . . ?
C25_2 P2_2 Cu2_2 115.89(17) . . ?
C25_2 P2_2 C31_2 107.6(2) . . ?
C25_2 P2_2 C48_2 102.8(2) . . ?
C31_2 P2_2 Cu2_2 111.75(18) . . ?
C31_2 P2_2 C48_2 101.9(2) . . ?
C48_2 P2_2 Cu2_2 115.61(16) . . ?
C37_2 N1_2 Cu1_2 130.6(3) . . ?
C37_2 N1_2 C41_2 117.7(4) . . ?
C41_2 N1_2 Cu1_2 111.5(3) . . ?
C42_2 N2_2 Cu1_2 112.5(3) . . ?
C48_2 N2_2 Cu1_2 128.5(3) . . ?
C48_2 N2_2 C42_2 118.7(4) . . ?
C1_2 N3_2 Cu2_2 129.0(3) . . ?
C1_2 N3_2 C2_2 118.1(4) . . ?
C2_2 N3_2 Cu2_2 112.7(3) . . ?
C9_2 N4_2 Cu2_2 111.7(3) . . ?
C10_2 N4_2 Cu2_2 130.2(4) . . ?
C10_2 N4_2 C9_2 118.0(4) . . ?
N3_2 C1_2 P1_2 115.2(3) . . ?
N3_2 C1_2 C5_2 121.8(4) . . ?
C5_2 C1_2 P1_2 122.9(4) . . ?
N3_2 C2_2 C3_2 123.0(5) . . ?
N3_2 C2_2 C9_2 116.8(4) . . ?
C3_2 C2_2 C9_2 120.2(4) . . ?
C2_2 C3_2 C6_2 118.7(5) . . ?
C4_2 C3_2 C2_2 117.5(5) . . ?
C4_2 C3_2 C6_2 123.8(5) . . ?
C5_2 C4_2 C3_2 120.1(5) . . ?
C4_2 C5_2 C1_2 119.5(5) . . ?
C7_2 C6_2 C3_2 121.3(5) . . ?
C6_2 C7_2 C8_2 121.1(5) . . ?
C9_2 C8_2 C7_2 119.5(5) . . ?
C12_2 C8_2 C7_2 123.2(5) . . ?
C12_2 C8_2 C9_2 117.3(5) . . ?
N4_2 C9_2 C2_2 118.1(4) . . ?
N4_2 C9_2 C8_2 122.7(5) . . ?
C8_2 C9_2 C2_2 119.1(4) . . ?
N4_2 C10_2 C11_2 123.0(5) . . ?
C12_2 C11_2 C10_2 118.8(5) . . ?
C11_2 C12_2 C8_2 120.0(5) . . ?
C14_2 C13_2 P1_2 119.4(4) . . ?
C18_2 C13_2 P1_2 122.2(4) . . ?
C18_2 C13_2 C14_2 118.2(5) . . ?
C13_2 C14_2 C15_2 120.6(6) . . ?
C16_2 C15_2 C14_2 120.5(7) . . ?
C15_2 C16_2 C17_2 119.6(6) . . ?
C16_2 C17_2 C18_2 120.9(6) . . ?
C13_2 C18_2 C17_2 120.0(6) . . ?
C20_2 C19_2 P1_2 118.1(4) . . ?
C24_2 C19_2 P1_2 124.2(4) . . ?
C24_2 C19_2 C20_2 117.7(5) . . ?
C19_2 C20_2 C21_2 121.1(6) . . ?
C22_2 C21_2 C20_2 120.4(7) . . ?
C21_2 C22_2 C23_2 119.1(6) . . ?
C24_2 C23_2 C22_2 120.7(5) . . ?
C23_2 C24_2 C19_2 120.9(6) . . ?
C26_2 C25_2 P2_2 117.8(4) . . ?
C26_2 C25_2 C30_2 118.8(5) . . ?
C30_2 C25_2 P2_2 123.4(4) . . ?
C25_2 C26_2 C27_2 120.7(5) . . ?
C28_2 C27_2 C26_2 119.5(5) . . ?
C27_2 C28_2 C29_2 120.8(6) . . ?
C28_2 C29_2 C30_2 120.1(6) . . ?
C29_2 C30_2 C25_2 120.1(5) . . ?
C32_2 C31_2 P2_2 123.8(4) . . ?
C32_2 C31_2 C36_2 118.4(5) . . ?
C36_2 C31_2 P2_2 117.3(4) . . ?
C31_2 C32_2 C33_2 120.0(6) . . ?
C34_2 C33_2 C32_2 120.9(7) . . ?
C33_2 C34_2 C35_2 119.8(6) . . ?
C34_2 C35_2 C36_2 119.2(7) . . ?
C35_2 C36_2 C31_2 121.6(6) . . ?
N1_2 C37_2 C38_2 123.1(5) . . ?
C39_2 C38_2 C37_2 119.4(5) . . ?
C38_2 C39_2 C40_2 119.3(5) . . ?
C39_2 C40_2 C41_2 117.7(5) . . ?
C39_2 C40_2 C45_2 123.6(5) . . ?
C41_2 C40_2 C45_2 118.7(5) . . ?
N1_2 C41_2 C40_2 122.7(4) . . ?
N1_2 C41_2 C42_2 117.4(4) . . ?
C40_2 C41_2 C42_2 119.9(4) . . ?
N2_2 C42_2 C41_2 118.0(4) . . ?
N2_2 C42_2 C43_2 122.0(4) . . ?
C43_2 C42_2 C41_2 120.0(4) . . ?
C42_2 C43_2 C44_2 118.5(5) . . ?
C46_2 C43_2 C42_2 118.3(4) . . ?
C46_2 C43_2 C44_2 123.2(5) . . ?
C45_2 C44_2 C43_2 121.5(5) . . ?
C44_2 C45_2 C40_2 121.4(5) . . ?
C47_2 C46_2 C43_2 119.2(5) . . ?
C46_2 C47_2 C48_2 119.8(5) . . ?
N2_2 C48_2 P2_2 114.3(3) . . ?
N2_2 C48_2 C47_2 122.0(4) . . ?
C47_2 C48_2 P2_2 123.7(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1_1 P1_1 C1_1 N3_1 28.2(4) . . . . ?
Cu1_1 P1_1 C1_1 C5_1 -152.2(4) . . . . ?
Cu1_1 P1_1 C13_1 C14_1 -134.4(4) . . . . ?
Cu1_1 P1_1 C13_1 C18_1 42.9(5) . . . . ?
Cu1_1 P1_1 C19_1 C20_1 20.4(5) . . . . ?
Cu1_1 P1_1 C19_1 C24_1 -163.5(5) . . . . ?
Cu1_1 N1_1 C37_1 C38_1 179.3(5) . . . . ?
Cu1_1 N1_1 C41_1 C40_1 -179.3(5) . . . . ?
Cu1_1 N1_1 C41_1 C42_1 2.8(6) . . . . ?
Cu1_1 N2_1 C42_1 C41_1 -2.9(5) . . . . ?
Cu1_1 N2_1 C42_1 C43_1 178.9(4) . . . . ?
Cu1_1 N2_1 C48_1 P2_1 1.5(5) . . . . ?
Cu1_1 N2_1 C48_1 C47_1 -179.7(4) . . . . ?
Cu2_1 P2_1 C25_1 C26_1 42.6(4) . . . . ?
Cu2_1 P2_1 C25_1 C30_1 -139.3(4) . . . . ?
Cu2_1 P2_1 C31_1 C32_1 10.5(4) . . . . ?
Cu2_1 P2_1 C31_1 C36_1 -171.8(4) . . . . ?
Cu2_1 P2_1 C48_1 N2_1 21.9(4) . . . . ?
Cu2_1 P2_1 C48_1 C47_1 -156.9(4) . . . . ?
Cu2_1 N3_1 C1_1 P1_1 -5.1(6) . . . . ?
Cu2_1 N3_1 C1_1 C5_1 175.2(4) . . . . ?
Cu2_1 N3_1 C2_1 C3_1 -177.8(4) . . . . ?
Cu2_1 N3_1 C2_1 C9_1 1.0(5) . . . . ?
Cu2_1 N4_1 C9_1 C2_1 2.8(6) . . . . ?
Cu2_1 N4_1 C9_1 C8_1 -179.4(4) . . . . ?
Cu2_1 N4_1 C10_1 C11_1 179.4(5) . . . . ?
P1_1 C1_1 C5_1 C4_1 -177.7(4) . . . . ?
P1_1 C13_1 C14_1 C15_1 179.0(4) . . . . ?
P1_1 C13_1 C18_1 C17_1 -179.3(5) . . . . ?
P1_1 C19_1 C20_1 C21_1 172.6(5) . . . . ?
P1_1 C19_1 C24_1 C23_1 -172.5(6) . . . . ?
P2_1 C25_1 C26_1 C27_1 178.7(4) . . . . ?
P2_1 C25_1 C30_1 C29_1 -179.2(4) . . . . ?
P2_1 C31_1 C32_1 C33_1 176.1(4) . . . . ?
P2_1 C31_1 C36_1 C35_1 -175.8(4) . . . . ?
N1_1 C37_1 C38_1 C39_1 -0.2(11) . . . . ?
N1_1 C41_1 C42_1 N2_1 0.0(7) . . . . ?
N1_1 C41_1 C42_1 C43_1 178.2(5) . . . . ?
N2_1 C42_1 C43_1 C44_1 178.7(5) . . . . ?
N2_1 C42_1 C43_1 C46_1 1.5(8) . . . . ?
N3_1 C1_1 C5_1 C4_1 2.0(8) . . . . ?
N3_1 C2_1 C3_1 C4_1 1.9(8) . . . . ?
N3_1 C2_1 C3_1 C6_1 -177.6(5) . . . . ?
N3_1 C2_1 C9_1 N4_1 -2.7(7) . . . . ?
N3_1 C2_1 C9_1 C8_1 179.5(5) . . . . ?
N4_1 C10_1 C11_1 C12_1 0.0(11) . . . . ?
C1_1 P1_1 C13_1 C14_1 101.6(5) . . . . ?
C1_1 P1_1 C13_1 C18_1 -81.1(4) . . . . ?
C1_1 P1_1 C19_1 C20_1 146.9(4) . . . . ?
C1_1 P1_1 C19_1 C24_1 -37.1(6) . . . . ?
C1_1 N3_1 C2_1 C3_1 -1.1(7) . . . . ?
C1_1 N3_1 C2_1 C9_1 177.6(4) . . . . ?
C2_1 N3_1 C1_1 P1_1 178.8(3) . . . . ?
C2_1 N3_1 C1_1 C5_1 -0.8(7) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.6(8) . . . . ?
C2_1 C3_1 C6_1 C7_1 -3.0(9) . . . . ?
C3_1 C2_1 C9_1 N4_1 176.1(5) . . . . ?
C3_1 C2_1 C9_1 C8_1 -1.7(8) . . . . ?
C3_1 C4_1 C5_1 C1_1 -1.2(9) . . . . ?
C3_1 C6_1 C7_1 C8_1 0.2(10) . . . . ?
C4_1 C3_1 C6_1 C7_1 177.6(6) . . . . ?
C6_1 C3_1 C4_1 C5_1 178.8(6) . . . . ?
C6_1 C7_1 C8_1 C9_1 1.8(9) . . . . ?
C6_1 C7_1 C8_1 C12_1 -176.8(7) . . . . ?
C7_1 C8_1 C9_1 N4_1 -178.8(5) . . . . ?
C7_1 C8_1 C9_1 C2_1 -1.0(8) . . . . ?
C7_1 C8_1 C12_1 C11_1 178.4(6) . . . . ?
C9_1 N4_1 C10_1 C11_1 -0.3(10) . . . . ?
C9_1 C2_1 C3_1 C4_1 -176.8(5) . . . . ?
C9_1 C2_1 C3_1 C6_1 3.7(8) . . . . ?
C9_1 C8_1 C12_1 C11_1 -0.2(10) . . . . ?
C10_1 N4_1 C9_1 C2_1 -177.4(5) . . . . ?
C10_1 N4_1 C9_1 C8_1 0.3(8) . . . . ?
C10_1 C11_1 C12_1 C8_1 0.3(11) . . . . ?
C12_1 C8_1 C9_1 N4_1 -0.1(9) . . . . ?
C12_1 C8_1 C9_1 C2_1 177.7(5) . . . . ?
C13_1 P1_1 C1_1 N3_1 153.2(4) . . . . ?
C13_1 P1_1 C1_1 C5_1 -27.2(5) . . . . ?
C13_1 P1_1 C19_1 C20_1 -108.2(4) . . . . ?
C13_1 P1_1 C19_1 C24_1 67.8(5) . . . . ?
C13_1 C14_1 C15_1 C16_1 -0.6(10) . . . . ?
C14_1 C13_1 C18_1 C17_1 -1.9(8) . . . . ?
C14_1 C15_1 C16_1 C17_1 -0.5(11) . . . . ?
C15_1 C16_1 C17_1 C18_1 0.4(11) . . . . ?
C16_1 C17_1 C18_1 C13_1 0.8(10) . . . . ?
C18_1 C13_1 C14_1 C15_1 1.8(8) . . . . ?
C19_1 P1_1 C1_1 N3_1 -100.1(4) . . . . ?
C19_1 P1_1 C1_1 C5_1 79.5(5) . . . . ?
C19_1 P1_1 C13_1 C14_1 -4.8(5) . . . . ?
C19_1 P1_1 C13_1 C18_1 172.5(4) . . . . ?
C19_1 C20_1 C21_1 C22_1 0.7(10) . . . . ?
C20_1 C19_1 C24_1 C23_1 3.4(10) . . . . ?
C20_1 C21_1 C22_1 C23_1 2.4(12) . . . . ?
C21_1 C22_1 C23_1 C24_1 -2.6(13) . . . . ?
C22_1 C23_1 C24_1 C19_1 -0.4(12) . . . . ?
C24_1 C19_1 C20_1 C21_1 -3.6(8) . . . . ?
C25_1 P2_1 C31_1 C32_1 -116.2(4) . . . . ?
C25_1 P2_1 C31_1 C36_1 61.5(5) . . . . ?
C25_1 P2_1 C48_1 N2_1 143.6(4) . . . . ?
C25_1 P2_1 C48_1 C47_1 -35.2(5) . . . . ?
C25_1 C26_1 C27_1 C28_1 0.8(9) . . . . ?
C26_1 C25_1 C30_1 C29_1 -1.1(8) . . . . ?
C26_1 C27_1 C28_1 C29_1 -1.3(9) . . . . ?
C27_1 C28_1 C29_1 C30_1 0.7(9) . . . . ?
C28_1 C29_1 C30_1 C25_1 0.6(8) . . . . ?
C30_1 C25_1 C26_1 C27_1 0.4(8) . . . . ?
C31_1 P2_1 C25_1 C26_1 171.1(4) . . . . ?
C31_1 P2_1 C25_1 C30_1 -10.8(5) . . . . ?
C31_1 P2_1 C48_1 N2_1 -107.0(4) . . . . ?
C31_1 P2_1 C48_1 C47_1 74.3(5) . . . . ?
C31_1 C32_1 C33_1 C34_1 -0.2(8) . . . . ?
C32_1 C31_1 C36_1 C35_1 1.8(8) . . . . ?
C32_1 C33_1 C34_1 C35_1 1.8(9) . . . . ?
C33_1 C34_1 C35_1 C36_1 -1.7(9) . . . . ?
C34_1 C35_1 C36_1 C31_1 -0.1(9) . . . . ?
C36_1 C31_1 C32_1 C33_1 -1.7(7) . . . . ?
C37_1 N1_1 C41_1 C40_1 0.8(8) . . . . ?
C37_1 N1_1 C41_1 C42_1 -177.1(5) . . . . ?
C37_1 C38_1 C39_1 C40_1 1.1(12) . . . . ?
C38_1 C39_1 C40_1 C41_1 -1.1(11) . . . . ?
C38_1 C39_1 C40_1 C45_1 179.4(7) . . . . ?
C39_1 C40_1 C41_1 N1_1 0.2(9) . . . . ?
C39_1 C40_1 C41_1 C42_1 178.1(6) . . . . ?
C39_1 C40_1 C45_1 C44_1 -176.7(8) . . . . ?
C40_1 C41_1 C42_1 N2_1 -178.0(5) . . . . ?
C40_1 C41_1 C42_1 C43_1 0.3(8) . . . . ?
C41_1 N1_1 C37_1 C38_1 -0.8(9) . . . . ?
C41_1 C40_1 C45_1 C44_1 3.8(11) . . . . ?
C41_1 C42_1 C43_1 C44_1 0.6(9) . . . . ?
C41_1 C42_1 C43_1 C46_1 -176.6(5) . . . . ?
C42_1 N2_1 C48_1 P2_1 -177.7(3) . . . . ?
C42_1 N2_1 C48_1 C47_1 1.0(7) . . . . ?
C42_1 C43_1 C44_1 C45_1 0.7(11) . . . . ?
C42_1 C43_1 C46_1 C47_1 -0.7(9) . . . . ?
C43_1 C44_1 C45_1 C40_1 -2.9(12) . . . . ?
C43_1 C46_1 C47_1 C48_1 0.1(9) . . . . ?
C44_1 C43_1 C46_1 C47_1 -177.7(6) . . . . ?
C45_1 C40_1 C41_1 N1_1 179.7(6) . . . . ?
C45_1 C40_1 C41_1 C42_1 -2.4(9) . . . . ?
C46_1 C43_1 C44_1 C45_1 177.7(7) . . . . ?
C46_1 C47_1 C48_1 P2_1 178.4(5) . . . . ?
C46_1 C47_1 C48_1 N2_1 -0.3(8) . . . . ?
C48_1 P2_1 C25_1 C26_1 -80.6(4) . . . . ?
C48_1 P2_1 C25_1 C30_1 97.6(4) . . . . ?
C48_1 P2_1 C31_1 C32_1 138.8(4) . . . . ?
C48_1 P2_1 C31_1 C36_1 -43.4(5) . . . . ?
C48_1 N2_1 C42_1 C41_1 176.5(4) . . . . ?
C48_1 N2_1 C42_1 C43_1 -1.7(7) . . . . ?
Cu1_2 P1_2 C1_2 N3_2 -20.4(4) . . . . ?
Cu1_2 P1_2 C1_2 C5_2 157.7(4) . . . . ?
Cu1_2 P1_2 C13_2 C14_2 -74.3(5) . . . . ?
Cu1_2 P1_2 C13_2 C18_2 100.2(4) . . . . ?
Cu1_2 P1_2 C19_2 C20_2 -7.6(5) . . . . ?
Cu1_2 P1_2 C19_2 C24_2 173.6(4) . . . . ?
Cu1_2 N1_2 C37_2 C38_2 174.1(4) . . . . ?
Cu1_2 N1_2 C41_2 C40_2 -173.7(4) . . . . ?
Cu1_2 N1_2 C41_2 C42_2 4.4(5) . . . . ?
Cu1_2 N2_2 C42_2 C41_2 -3.1(5) . . . . ?
Cu1_2 N2_2 C42_2 C43_2 174.8(4) . . . . ?
Cu1_2 N2_2 C48_2 P2_2 4.6(5) . . . . ?
Cu1_2 N2_2 C48_2 C47_2 -173.4(4) . . . . ?
Cu2_2 P2_2 C25_2 C26_2 3.9(5) . . . . ?
Cu2_2 P2_2 C25_2 C30_2 179.9(4) . . . . ?
Cu2_2 P2_2 C31_2 C32_2 110.1(5) . . . . ?
Cu2_2 P2_2 C31_2 C36_2 -61.5(5) . . . . ?
Cu2_2 P2_2 C48_2 N2_2 -27.5(4) . . . . ?
Cu2_2 P2_2 C48_2 C47_2 150.5(4) . . . . ?
Cu2_2 N3_2 C1_2 P1_2 4.4(6) . . . . ?
Cu2_2 N3_2 C1_2 C5_2 -173.8(4) . . . . ?
Cu2_2 N3_2 C2_2 C3_2 176.2(4) . . . . ?
Cu2_2 N3_2 C2_2 C9_2 -3.4(5) . . . . ?
Cu2_2 N4_2 C9_2 C2_2 0.3(6) . . . . ?
Cu2_2 N4_2 C9_2 C8_2 -179.1(4) . . . . ?
Cu2_2 N4_2 C10_2 C11_2 -178.4(4) . . . . ?
P1_2 C1_2 C5_2 C4_2 -179.9(4) . . . . ?
P1_2 C13_2 C14_2 C15_2 173.2(5) . . . . ?
P1_2 C13_2 C18_2 C17_2 -171.9(4) . . . . ?
P1_2 C19_2 C20_2 C21_2 -177.4(6) . . . . ?
P1_2 C19_2 C24_2 C23_2 179.3(5) . . . . ?
P2_2 C25_2 C26_2 C27_2 173.9(5) . . . . ?
P2_2 C25_2 C30_2 C29_2 -174.3(5) . . . . ?
P2_2 C31_2 C32_2 C33_2 -172.4(6) . . . . ?
P2_2 C31_2 C36_2 C35_2 174.4(5) . . . . ?
N1_2 C37_2 C38_2 C39_2 -0.2(8) . . . . ?
N1_2 C41_2 C42_2 N2_2 -1.0(6) . . . . ?
N1_2 C41_2 C42_2 C43_2 -179.0(4) . . . . ?
N2_2 C42_2 C43_2 C44_2 -177.6(5) . . . . ?
N2_2 C42_2 C43_2 C46_2 0.3(7) . . . . ?
N3_2 C1_2 C5_2 C4_2 -1.9(8) . . . . ?
N3_2 C2_2 C3_2 C4_2 -1.3(7) . . . . ?
N3_2 C2_2 C3_2 C6_2 -179.7(5) . . . . ?
N3_2 C2_2 C9_2 N4_2 2.1(7) . . . . ?
N3_2 C2_2 C9_2 C8_2 -178.5(4) . . . . ?
N4_2 C10_2 C11_2 C12_2 -2.3(10) . . . . ?
C1_2 P1_2 C13_2 C14_2 50.5(5) . . . . ?
C1_2 P1_2 C13_2 C18_2 -135.0(4) . . . . ?
C1_2 P1_2 C19_2 C20_2 -138.2(5) . . . . ?
C1_2 P1_2 C19_2 C24_2 42.9(5) . . . . ?
C1_2 N3_2 C2_2 C3_2 0.5(7) . . . . ?
C1_2 N3_2 C2_2 C9_2 -179.0(4) . . . . ?
C2_2 N3_2 C1_2 P1_2 179.3(3) . . . . ?
C2_2 N3_2 C1_2 C5_2 1.1(7) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.5(8) . . . . ?
C2_2 C3_2 C6_2 C7_2 -1.5(8) . . . . ?
C3_2 C2_2 C9_2 N4_2 -177.5(5) . . . . ?
C3_2 C2_2 C9_2 C8_2 2.0(7) . . . . ?
C3_2 C4_2 C5_2 C1_2 1.0(8) . . . . ?
C3_2 C6_2 C7_2 C8_2 1.2(9) . . . . ?
C4_2 C3_2 C6_2 C7_2 -179.7(5) . . . . ?
C6_2 C3_2 C4_2 C5_2 178.8(5) . . . . ?
C6_2 C7_2 C8_2 C9_2 0.7(8) . . . . ?
C6_2 C7_2 C8_2 C12_2 180.0(6) . . . . ?
C7_2 C8_2 C9_2 N4_2 177.1(5) . . . . ?
C7_2 C8_2 C9_2 C2_2 -2.2(7) . . . . ?
C7_2 C8_2 C12_2 C11_2 -179.2(6) . . . . ?
C9_2 N4_2 C10_2 C11_2 0.4(8) . . . . ?
C9_2 C2_2 C3_2 C4_2 178.2(5) . . . . ?
C9_2 C2_2 C3_2 C6_2 -0.1(7) . . . . ?
C9_2 C8_2 C12_2 C11_2 0.1(9) . . . . ?
C10_2 N4_2 C9_2 C2_2 -178.7(5) . . . . ?
C10_2 N4_2 C9_2 C8_2 1.9(8) . . . . ?
C10_2 C11_2 C12_2 C8_2 2.0(9) . . . . ?
C12_2 C8_2 C9_2 N4_2 -2.2(8) . . . . ?
C12_2 C8_2 C9_2 C2_2 178.5(5) . . . . ?
C13_2 P1_2 C1_2 N3_2 -141.9(4) . . . . ?
C13_2 P1_2 C1_2 C5_2 36.2(5) . . . . ?
C13_2 P1_2 C19_2 C20_2 115.9(5) . . . . ?
C13_2 P1_2 C19_2 C24_2 -63.0(5) . . . . ?
C13_2 C14_2 C15_2 C16_2 -0.3(11) . . . . ?
C14_2 C13_2 C18_2 C17_2 2.7(8) . . . . ?
C14_2 C15_2 C16_2 C17_2 0.9(11) . . . . ?
C15_2 C16_2 C17_2 C18_2 0.3(10) . . . . ?
C16_2 C17_2 C18_2 C13_2 -2.1(9) . . . . ?
C18_2 C13_2 C14_2 C15_2 -1.5(9) . . . . ?
C19_2 P1_2 C1_2 N3_2 110.6(4) . . . . ?
C19_2 P1_2 C1_2 C5_2 -71.2(5) . . . . ?
C19_2 P1_2 C13_2 C14_2 158.6(5) . . . . ?
C19_2 P1_2 C13_2 C18_2 -26.9(5) . . . . ?
C19_2 C20_2 C21_2 C22_2 -3.7(12) . . . . ?
C20_2 C19_2 C24_2 C23_2 0.4(9) . . . . ?
C20_2 C21_2 C22_2 C23_2 3.7(11) . . . . ?
C21_2 C22_2 C23_2 C24_2 -1.7(10) . . . . ?
C22_2 C23_2 C24_2 C19_2 -0.3(10) . . . . ?
C24_2 C19_2 C20_2 C21_2 1.6(10) . . . . ?
C25_2 P2_2 C31_2 C32_2 -18.1(6) . . . . ?
C25_2 P2_2 C31_2 C36_2 170.2(4) . . . . ?
C25_2 P2_2 C48_2 N2_2 99.8(4) . . . . ?
C25_2 P2_2 C48_2 C47_2 -82.3(5) . . . . ?
C25_2 C26_2 C27_2 C28_2 1.1(9) . . . . ?
C26_2 C25_2 C30_2 C29_2 1.6(8) . . . . ?
C26_2 C27_2 C28_2 C29_2 0.7(10) . . . . ?
C27_2 C28_2 C29_2 C30_2 -1.3(10) . . . . ?
C28_2 C29_2 C30_2 C25_2 0.1(9) . . . . ?
C30_2 C25_2 C26_2 C27_2 -2.2(8) . . . . ?
C31_2 P2_2 C25_2 C26_2 129.8(4) . . . . ?
C31_2 P2_2 C25_2 C30_2 -54.3(5) . . . . ?
C31_2 P2_2 C48_2 N2_2 -148.9(4) . . . . ?
C31_2 P2_2 C48_2 C47_2 29.1(5) . . . . ?
C31_2 C32_2 C33_2 C34_2 -1.6(14) . . . . ?
C32_2 C31_2 C36_2 C35_2 2.2(9) . . . . ?
C32_2 C33_2 C34_2 C35_2 2.7(15) . . . . ?
C33_2 C34_2 C35_2 C36_2 -1.2(13) . . . . ?
C34_2 C35_2 C36_2 C31_2 -1.2(11) . . . . ?
C36_2 C31_2 C32_2 C33_2 -0.8(10) . . . . ?
C37_2 N1_2 C41_2 C40_2 2.5(7) . . . . ?
C37_2 N1_2 C41_2 C42_2 -179.4(4) . . . . ?
C37_2 C38_2 C39_2 C40_2 0.3(8) . . . . ?
C38_2 C39_2 C40_2 C41_2 0.9(7) . . . . ?
C38_2 C39_2 C40_2 C45_2 -179.9(5) . . . . ?
C39_2 C40_2 C41_2 N1_2 -2.4(7) . . . . ?
C39_2 C40_2 C41_2 C42_2 179.5(4) . . . . ?
C39_2 C40_2 C45_2 C44_2 -178.5(5) . . . . ?
C40_2 C41_2 C42_2 N2_2 177.2(4) . . . . ?
C40_2 C41_2 C42_2 C43_2 -0.8(7) . . . . ?
C41_2 N1_2 C37_2 C38_2 -1.2(7) . . . . ?
C41_2 C40_2 C45_2 C44_2 0.7(8) . . . . ?
C41_2 C42_2 C43_2 C44_2 0.2(7) . . . . ?
C41_2 C42_2 C43_2 C46_2 178.2(5) . . . . ?
C42_2 N2_2 C48_2 P2_2 176.8(3) . . . . ?
C42_2 N2_2 C48_2 C47_2 -1.2(7) . . . . ?
C42_2 C43_2 C44_2 C45_2 0.8(8) . . . . ?
C42_2 C43_2 C46_2 C47_2 -2.3(8) . . . . ?
C43_2 C44_2 C45_2 C40_2 -1.3(9) . . . . ?
C43_2 C46_2 C47_2 C48_2 2.5(8) . . . . ?
C44_2 C43_2 C46_2 C47_2 175.6(5) . . . . ?
C45_2 C40_2 C41_2 N1_2 178.4(4) . . . . ?
C45_2 C40_2 C41_2 C42_2 0.3(7) . . . . ?
C46_2 C43_2 C44_2 C45_2 -177.1(5) . . . . ?
C46_2 C47_2 C48_2 P2_2 -178.6(4) . . . . ?
C46_2 C47_2 C48_2 N2_2 -0.8(8) . . . . ?
C48_2 P2_2 C25_2 C26_2 -123.1(4) . . . . ?
C48_2 P2_2 C25_2 C30_2 52.8(5) . . . . ?
C48_2 P2_2 C31_2 C32_2 -125.8(5) . . . . ?
C48_2 P2_2 C31_2 C36_2 62.5(5) . . . . ?
C48_2 N2_2 C42_2 C41_2 -176.5(4) . . . . ?
C48_2 N2_2 C42_2 C43_2 1.4(7) . . . . ?

_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_md606
_database_code_depnum_ccdc_archive 'CCDC 2239198'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2023-02-01 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_audit_creation_date             2022-09-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C48 H34 Ag Au2 Cl2 N4 P2, 2(C H2 Cl2), O H2, B F4'
_chemical_formula_sum            'C50 H40 Ag Au2 B Cl6 F4 N4 O P2'
_chemical_formula_weight         1576.11
_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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   12.1888(8)
_cell_length_b                   30.073(3)
_cell_length_c                   15.7516(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.452(2)
_cell_angle_gamma                90
_cell_volume                     5725.1(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9448
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.652
_shelx_estimated_absorpt_T_min   0.388
_exptl_absorpt_coefficient_mu    5.839
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0817 before and 0.0572 after correction.
The Ratio of minimum to maximum transmission is 0.7251.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29579
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.805
_diffrn_reflns_theta_min         1.816
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4724
_reflns_number_total             5468
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_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         2.015
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.226
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5468
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0601
_refine_ls_restrained_S_all      1.121
_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)+(0.0418P)²+215.9787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1534
_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
 B2-F3 \\sim B2-F4 \\sim B2-F5 \\sim B2-F6
 with sigma of 0.02
 F3-F4 \\sim F4-F5 \\sim F5-F6 \\sim F6-F3 \\sim F4-F6 \\sim F3-F5
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
B2 \\sim F3 \\sim F4 \\sim F5 \\sim F6: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uiso(B2) = Uiso(F5) = Uiso(F3) = Uiso(F4) = Uiso(F6)
4. Rigid body (RIGU) restrains
 B2, F3, F4, F5, F6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H1SA(0.5) H1SB(0.5) Cl2S(0.5) Cl3S(0.5) C2S(0.5) H2SA(0.5)
 H2SB(0.5) O1S(0.5) B2(0.5) F3(0.5) F4(0.5) F5(0.5) F6(0.5)
6.a Free rotating group:
 B2(F3,F4,F5,F6)
6.b Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24)
;
_atom_sites_solution_hydrogens   geom
_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
Au1 Au 0.56476(3) 0.74038(2) 0.84893(2) 0.03139(15) Uani 1 1 d . . . . .
Ag1 Ag 0.500000 0.65305(4) 0.750000 0.0367(3) Uani 1 2 d S T P . .
Cl1 Cl 0.4133(2) 0.77430(10) 0.89226(18) 0.0412(6) Uani 1 1 d . . . . .
P1 P 0.7313(2) 0.71637(10) 0.82497(18) 0.0322(6) Uani 1 1 d . . . . .
N1 N 0.6623(7) 0.6664(3) 0.6892(5) 0.0306(19) Uani 1 1 d . . . . .
N2 N 0.4943(8) 0.6096(3) 0.6274(7) 0.041(2) Uani 1 1 d . . . . .
C1 C 0.8363(10) 0.6844(4) 0.5971(8) 0.042(3) Uani 1 1 d . . . . .
H1 H 0.895626 0.691019 0.565571 0.050 Uiso 1 1 calc R . . . .
C2 C 0.5807(10) 0.6146(4) 0.5824(7) 0.035(2) Uani 1 1 d . . . . .
C3 C 0.7901(9) 0.6735(4) 0.8956(7) 0.036(2) Uani 1 1 d . . . . .
C4 C 0.7426(8) 0.6942(4) 0.7181(7) 0.031(2) Uani 1 1 d . . . . .
C5 C 0.7540(10) 0.6532(4) 0.5640(7) 0.039(3) Uani 1 1 d . . . . .
C6 C 0.8295(9) 0.7624(4) 0.8377(7) 0.036(2) Uani 1 1 d . . . . .
C7 C 0.8309(9) 0.7045(4) 0.6726(7) 0.036(2) Uani 1 1 d . . . . .
H7 H 0.885809 0.725398 0.694754 0.043 Uiso 1 1 calc R . . . .
C8 C 0.7545(11) 0.6678(5) 0.9767(7) 0.047(3) Uani 1 1 d . . . . .
H8 H 0.695984 0.685666 0.992204 0.057 Uiso 1 1 calc R . . . .
C9 C 0.6669(8) 0.6456(3) 0.6130(7) 0.030(2) Uani 1 1 d . . . . .
C10 C 0.8023(10) 0.8006(4) 0.7895(8) 0.044(3) Uani 1 1 d . . . . .
H10 H 0.736233 0.801521 0.750245 0.053 Uiso 1 1 calc R . . . .
C11 C 0.9226(9) 0.7617(4) 0.8984(8) 0.042(3) Uani 1 1 d . . . . .
H11 H 0.939301 0.736651 0.934345 0.051 Uiso 1 1 calc R . . . .
C12 C 0.5900(11) 0.5904(4) 0.5071(8) 0.042(3) Uani 1 1 d . . . . .
C13 C 0.9918(11) 0.7996(6) 0.9049(10) 0.059(4) Uani 1 1 d . . . . .
H13 H 1.057456 0.799470 0.944721 0.070 Uiso 1 1 calc R . . . .
C14 C 0.8739(11) 0.6459(4) 0.8737(9) 0.047(3) Uani 1 1 d . . . . .
H14 H 0.896765 0.648120 0.818427 0.057 Uiso 1 1 calc R . . . .
C15 C 0.7595(11) 0.6293(5) 0.4867(7) 0.046(3) Uani 1 1 d . . . . .
H15 H 0.817926 0.634626 0.453556 0.055 Uiso 1 1 calc R . . . .
C16 C 0.9669(13) 0.8357(6) 0.8563(10) 0.061(4) Uani 1 1 d . . . . .
H16 H 1.015208 0.860574 0.861179 0.073 Uiso 1 1 calc R . . . .
C17 C 0.5057(12) 0.5599(4) 0.4796(8) 0.049(3) Uani 1 1 d . . . . .
H17 H 0.509352 0.542765 0.429370 0.058 Uiso 1 1 calc R . . . .
C18 C 0.8033(13) 0.6367(6) 1.0336(9) 0.065(4) Uani 1 1 d . . . . .
H18 H 0.778674 0.632835 1.087929 0.078 Uiso 1 1 calc R . . . .
C19 C 0.6800(12) 0.5985(4) 0.4608(8) 0.050(3) Uani 1 1 d . . . . .
H19 H 0.685123 0.582009 0.410009 0.060 Uiso 1 1 calc R . . . .
C20 C 0.8705(12) 0.8366(5) 0.7988(10) 0.057(4) Uani 1 1 d . . . . .
H20 H 0.852009 0.862598 0.765706 0.069 Uiso 1 1 calc R . . . .
C21 C 0.8893(12) 0.6112(5) 1.0100(8) 0.056(4) Uani 1 1 d . . . . .
H21 H 0.925099 0.590264 1.049435 0.067 Uiso 1 1 calc R . . . .
C22 C 0.4156(11) 0.5805(5) 0.5997(10) 0.056(4) Uani 1 1 d . . . . .
H22 H 0.355150 0.576706 0.631517 0.067 Uiso 1 1 calc R . . . .
C23 C 0.4187(13) 0.5550(5) 0.5250(10) 0.062(4) Uani 1 1 d . . . . .
H23 H 0.360879 0.534654 0.506510 0.075 Uiso 1 1 calc R . . . .
C24 C 0.9234(14) 0.6155(5) 0.9311(11) 0.063(4) Uani 1 1 d . . . . .
H24 H 0.981650 0.597342 0.916001 0.076 Uiso 1 1 calc R . . . .
Cl1S Cl 0.6112(4) 0.89697(17) 0.7264(3) 0.0847(13) Uani 1 1 d . . . . .
C1S C 0.500000 0.8643(8) 0.750000 0.112(13) Uani 1 2 d S T P . .
H1SA H 0.525008 0.844972 0.799571 0.134 Uiso 0.5 1 calc R . . . .
H1SB H 0.474990 0.844971 0.700430 0.134 Uiso 0.5 1 calc R . . . .
Cl2S Cl 0.8437(11) 0.5638(5) 0.7195(9) 0.114(4) Uiso 0.5 1 d . . . . .
Cl3S Cl 0.8786(11) 0.5113(4) 0.5668(8) 0.108(3) Uiso 0.5 1 d . . . . .
C2S C 0.788(3) 0.5229(11) 0.654(2) 0.069(8) Uiso 0.5 1 d . . . . .
H2SA H 0.713038 0.531872 0.627203 0.082 Uiso 0.5 1 calc R . . . .
H2SB H 0.780357 0.495470 0.687436 0.082 Uiso 0.5 1 calc R . . . .
O1S O 0.7914(12) 0.5042(5) 0.8412(10) 0.035(3) Uiso 0.5 1 d . . . . .
B2 B 0.4158(13) 0.4685(4) 0.7554(11) 0.120(4) Uiso 0.5 1 d D U . A -1
F3 F 0.4602(18) 0.5048(6) 0.8063(13) 0.120(4) Uiso 0.5 1 d DG U . A -1
F4 F 0.367(2) 0.4844(8) 0.6744(11) 0.120(4) Uiso 0.5 1 d DG U . A -1
F5 F 0.5017(19) 0.4381(6) 0.744(2) 0.120(4) Uiso 0.5 1 d DG U . A -1
F6 F 0.3342(17) 0.4468(7) 0.7969(14) 0.120(4) Uiso 0.5 1 d DG U . 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
Au1 Au1 3.3059(8) 2_656 ?
Au1 Ag1 3.1030(11) . ?
Au1 Cl1 2.289(3) . ?
Au1 P1 2.233(3) . ?
Ag1 N1 2.342(9) . ?
Ag1 N1 2.342(9) 2_656 ?
Ag1 N2 2.325(10) 2_656 ?
Ag1 N2 2.325(10) . ?
P1 C3 1.790(12) . ?
P1 C4 1.833(11) . ?
P1 C6 1.824(12) . ?
N1 C4 1.321(13) . ?
N1 C9 1.361(13) . ?
N2 C2 1.352(16) . ?
N2 C22 1.330(16) . ?
C1 C5 1.421(16) . ?
C1 C7 1.344(16) . ?
C2 C9 1.441(15) . ?
C2 C12 1.408(16) . ?
C3 C8 1.412(16) . ?
C3 C14 1.395(17) . ?
C4 C7 1.403(15) . ?
C5 C9 1.410(16) . ?
C5 C15 1.424(16) . ?
C6 C10 1.392(18) . ?
C6 C11 1.386(16) . ?
C8 C18 1.375(19) . ?
C10 C20 1.362(18) . ?
C11 C13 1.413(19) . ?
C12 C17 1.402(18) . ?
C12 C19 1.415(19) . ?
C13 C16 1.34(2) . ?
C14 C24 1.369(19) . ?
C15 C19 1.363(19) . ?
C16 C20 1.39(2) . ?
C17 C23 1.36(2) . ?
C18 C21 1.39(2) . ?
C21 C24 1.37(2) . ?
C22 C23 1.41(2) . ?
Cl1S C1S 1.752(14) . ?
Cl2S C2S 1.69(4) . ?
Cl3S C2S 1.90(4) . ?
B2 F3 1.4188 . ?
B2 F4 1.4187 . ?
B2 F5 1.4178 . ?
B2 F6 1.4179 . ?

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
Ag1 Au1 Au1 57.813(15) . 2_656 ?
Cl1 Au1 Au1 88.63(7) . 2_656 ?
Cl1 Au1 Ag1 111.37(8) . . ?
P1 Au1 Au1 100.03(7) . 2_656 ?
P1 Au1 Ag1 79.58(7) . . ?
P1 Au1 Cl1 168.70(10) . . ?
Au1 Ag1 Au1 64.37(3) 2_656 . ?
N1 Ag1 Au1 79.8(2) 2_656 . ?
N1 Ag1 Au1 83.5(2) 2_656 2_656 ?
N1 Ag1 Au1 83.5(2) . . ?
N1 Ag1 Au1 79.8(2) . 2_656 ?
N1 Ag1 N1 160.2(4) 2_656 . ?
N2 Ag1 Au1 94.6(2) 2_656 . ?
N2 Ag1 Au1 150.6(3) . . ?
N2 Ag1 Au1 150.6(3) 2_656 2_656 ?
N2 Ag1 Au1 94.6(2) . 2_656 ?
N2 Ag1 N1 120.0(3) 2_656 . ?
N2 Ag1 N1 120.0(3) . 2_656 ?
N2 Ag1 N1 72.1(3) . . ?
N2 Ag1 N1 72.1(3) 2_656 2_656 ?
N2 Ag1 N2 111.6(5) . 2_656 ?
C3 P1 Au1 115.3(4) . . ?
C3 P1 C4 103.7(5) . . ?
C3 P1 C6 106.0(5) . . ?
C4 P1 Au1 116.8(3) . . ?
C6 P1 Au1 109.5(4) . . ?
C6 P1 C4 104.5(5) . . ?
C4 N1 Ag1 126.5(7) . . ?
C4 N1 C9 118.8(9) . . ?
C9 N1 Ag1 114.5(7) . . ?
C2 N2 Ag1 115.6(7) . . ?
C22 N2 Ag1 125.8(10) . . ?
C22 N2 C2 118.6(11) . . ?
C7 C1 C5 120.6(11) . . ?
N2 C2 C9 118.6(10) . . ?
N2 C2 C12 122.6(11) . . ?
C12 C2 C9 118.8(11) . . ?
C8 C3 P1 120.3(9) . . ?
C14 C3 P1 121.5(9) . . ?
C14 C3 C8 118.2(11) . . ?
N1 C4 P1 114.0(8) . . ?
N1 C4 C7 123.2(10) . . ?
C7 C4 P1 122.8(8) . . ?
C1 C5 C15 122.6(11) . . ?
C9 C5 C1 116.9(10) . . ?
C9 C5 C15 120.5(11) . . ?
C10 C6 P1 117.4(8) . . ?
C11 C6 P1 122.1(10) . . ?
C11 C6 C10 120.2(11) . . ?
C1 C7 C4 118.7(10) . . ?
C18 C8 C3 121.0(12) . . ?
N1 C9 C2 118.8(10) . . ?
N1 C9 C5 121.8(10) . . ?
C5 C9 C2 119.4(10) . . ?
C20 C10 C6 119.9(12) . . ?
C6 C11 C13 117.8(13) . . ?
C2 C12 C19 119.8(11) . . ?
C17 C12 C2 117.5(12) . . ?
C17 C12 C19 122.6(12) . . ?
C16 C13 C11 121.4(13) . . ?
C24 C14 C3 120.6(13) . . ?
C19 C15 C5 119.3(12) . . ?
C13 C16 C20 120.0(13) . . ?
C23 C17 C12 119.9(12) . . ?
C8 C18 C21 118.6(13) . . ?
C15 C19 C12 122.1(12) . . ?
C10 C20 C16 120.5(15) . . ?
C24 C21 C18 121.4(13) . . ?
N2 C22 C23 122.4(14) . . ?
C17 C23 C22 119.1(13) . . ?
C21 C24 C14 120.3(15) . . ?
Cl1S C1S Cl1S 111.9(13) . 2_656 ?
Cl2S C2S Cl3S 110.3(19) . . ?
F4 B2 F3 109.4 . . ?
F5 B2 F3 109.4 . . ?
F5 B2 F4 109.5 . . ?
F5 B2 F6 109.5 . . ?
F6 B2 F3 109.4 . . ?
F6 B2 F4 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
Au1 P1 C3 C8 -22.4(11) . . . . ?
Au1 P1 C3 C14 159.6(9) . . . . ?
Au1 P1 C4 N1 -45.6(9) . . . . ?
Au1 P1 C4 C7 136.5(9) . . . . ?
Au1 P1 C6 C10 -54.5(10) . . . . ?
Au1 P1 C6 C11 119.4(9) . . . . ?
Ag1 N1 C4 P1 10.3(12) . . . . ?
Ag1 N1 C4 C7 -171.9(8) . . . . ?
Ag1 N1 C9 C2 -6.5(12) . . . . ?
Ag1 N1 C9 C5 174.1(8) . . . . ?
Ag1 N2 C2 C9 -0.2(13) . . . . ?
Ag1 N2 C2 C12 179.5(8) . . . . ?
Ag1 N2 C22 C23 -179.3(10) . . . . ?
P1 C3 C8 C18 -176.2(12) . . . . ?
P1 C3 C14 C24 175.1(11) . . . . ?
P1 C4 C7 C1 175.6(9) . . . . ?
P1 C6 C10 C20 177.5(10) . . . . ?
P1 C6 C11 C13 -178.1(9) . . . . ?
N1 C4 C7 C1 -2.1(18) . . . . ?
N2 C2 C9 N1 4.6(15) . . . . ?
N2 C2 C9 C5 -176.0(10) . . . . ?
N2 C2 C12 C17 -0.6(17) . . . . ?
N2 C2 C12 C19 177.2(11) . . . . ?
N2 C22 C23 C17 1(2) . . . . ?
C1 C5 C9 N1 -1.0(16) . . . . ?
C1 C5 C9 C2 179.6(10) . . . . ?
C1 C5 C15 C19 177.2(12) . . . . ?
C2 N2 C22 C23 -1(2) . . . . ?
C2 C12 C17 C23 0.6(18) . . . . ?
C2 C12 C19 C15 0.1(19) . . . . ?
C3 P1 C4 N1 82.4(9) . . . . ?
C3 P1 C4 C7 -95.5(10) . . . . ?
C3 P1 C6 C10 -179.4(9) . . . . ?
C3 P1 C6 C11 -5.5(11) . . . . ?
C3 C8 C18 C21 1(2) . . . . ?
C3 C14 C24 C21 2(2) . . . . ?
C4 P1 C3 C8 -151.3(10) . . . . ?
C4 P1 C3 C14 30.7(11) . . . . ?
C4 P1 C6 C10 71.4(10) . . . . ?
C4 P1 C6 C11 -114.7(10) . . . . ?
C4 N1 C9 C2 178.6(10) . . . . ?
C4 N1 C9 C5 -0.8(15) . . . . ?
C5 C1 C7 C4 0.1(18) . . . . ?
C5 C15 C19 C12 2(2) . . . . ?
C6 P1 C3 C8 98.9(11) . . . . ?
C6 P1 C3 C14 -79.1(11) . . . . ?
C6 P1 C4 N1 -166.8(8) . . . . ?
C6 P1 C4 C7 15.4(11) . . . . ?
C6 C10 C20 C16 0(2) . . . . ?
C6 C11 C13 C16 2(2) . . . . ?
C7 C1 C5 C9 1.3(18) . . . . ?
C7 C1 C5 C15 -176.4(12) . . . . ?
C8 C3 C14 C24 -3.0(19) . . . . ?
C8 C18 C21 C24 -2(3) . . . . ?
C9 N1 C4 P1 -175.4(7) . . . . ?
C9 N1 C4 C7 2.4(16) . . . . ?
C9 C2 C12 C17 179.0(10) . . . . ?
C9 C2 C12 C19 -3.2(16) . . . . ?
C9 C5 C15 C19 -0.5(18) . . . . ?
C10 C6 C11 C13 -4.4(17) . . . . ?
C11 C6 C10 C20 3.5(19) . . . . ?
C11 C13 C16 C20 1(2) . . . . ?
C12 C2 C9 N1 -175.0(10) . . . . ?
C12 C2 C9 C5 4.4(15) . . . . ?
C12 C17 C23 C22 -1(2) . . . . ?
C13 C16 C20 C10 -2(2) . . . . ?
C14 C3 C8 C18 2(2) . . . . ?
C15 C5 C9 N1 176.8(10) . . . . ?
C15 C5 C9 C2 -2.6(17) . . . . ?
C17 C12 C19 C15 177.8(12) . . . . ?
C18 C21 C24 C14 1(3) . . . . ?
C19 C12 C17 C23 -177.1(13) . . . . ?
C22 N2 C2 C9 -179.0(11) . . . . ?
C22 N2 C2 C12 0.6(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT306_md606               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) O1S
RESPONSE: The atom belongs to solvate water molecule;
the corresponding hydrogens were not located but inculed
in the formula of the compound.
;
####################################################################### 
# 
# 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_md685
_database_code_depnum_ccdc_archive 'CCDC 2239199'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2023-02-01 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_audit_creation_date             2022-08-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H34 Au Cu N4 P2, 2(F6 P)'
_chemical_formula_sum            'C48 H34 Au Cu F12 N4 P4'
_chemical_formula_weight         1279.18
_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'
Au Au -2.0133 8.8022 '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           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                   26.5931(14)
_cell_length_b                   8.6249(5)
_cell_length_c                   22.9847(13)
_cell_angle_alpha                90
_cell_angle_beta                 119.480(2)
_cell_angle_gamma                90
_cell_volume                     4589.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.593
_shelx_estimated_absorpt_T_min   0.526
_exptl_absorpt_coefficient_mu    3.886
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1529 before and 0.0498 after correction. The Ratio of minimum to maximum transmission is 0.8313. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            28560
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.900
_diffrn_reflns_theta_min         2.036
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5099
_reflns_number_total             5478
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_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         0.387
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5478
_refine_ls_number_restraints     316
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0222
_refine_ls_restrained_S_all      1.013
_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)+(0.0208P)²+2.5968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0473
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 P2-F3 \\sim P2-F4 \\sim P2-F5 \\sim P2-F6 \\sim P2-F7 \\sim P2-F8 \\sim F1-P3
\\sim F2-P3 \\sim F9-P3 \\sim F10-
 P3 \\sim F11-P3
 with sigma of 0.02
 F3-F4 \\sim F3-F6 \\sim F3-F7 \\sim F3-F8 \\sim F5-F4 \\sim F5-F6 \\sim F5-F7
\\sim F5-F8 \\sim F6-F3 \\sim F6-F5
 \\sim F4-F5 \\sim F4-F3 \\sim F1-F2 \\sim F1-F10 \\sim F1-F11 \\sim F1-F12
\\sim F9-F2 \\sim F9-F10 \\sim F9-F11 ~
 F9-F12 \\sim F10-F1 \\sim F10-F9 \\sim F2-F9 \\sim F2-F1
 with sigma of 0.04
 F3-F5 \\sim F4-F6 \\sim F8-F7 \\sim F1-F9 \\sim F2-F10 \\sim F12-F11
 with sigma of 0.05
3. Rigid body (RIGU) restrains
 P2, F3, F4, F5, F6, F7, F8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P3, F1, F2, F9, F10, F11, F12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(P3)=Sof(F1)=Sof(F2)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=1-FVAR(1)
 Sof(P2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24)
;
_atom_sites_solution_hydrogens   geom
_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
Au1 Au 0.500000 0.08593(2) 0.750000 0.02388(4) Uani 1 2 d S T P . .
Cu1 Cu 0.500000 0.41857(4) 0.750000 0.02406(8) Uani 1 2 d S T P . .
P1 P 0.58990(2) 0.13094(6) 0.76186(3) 0.02246(12) Uani 1 1 d . . . . .
N1 N 0.57971(7) 0.3745(2) 0.82627(9) 0.0223(4) Uani 1 1 d . . . . .
N2 N 0.49972(8) 0.5783(2) 0.81947(9) 0.0251(4) Uani 1 1 d . . . . .
C1 C 0.64421(9) -0.0187(2) 0.78557(11) 0.0258(5) Uani 1 1 d . . . . .
C2 C 0.58573(10) 0.2367(2) 0.69184(11) 0.0256(5) Uani 1 1 d . . . . .
C3 C 0.59654(9) 0.4796(2) 0.87672(10) 0.0239(4) Uani 1 1 d . . . . .
C4 C 0.65305(10) 0.4846(3) 0.93108(11) 0.0280(5) Uani 1 1 d . . . . .
C5 C 0.55361(10) 0.5872(2) 0.87337(11) 0.0249(4) Uani 1 1 d . . . . .
C6 C 0.61923(9) 0.2725(2) 0.82985(11) 0.0234(4) Uani 1 1 d . . . . .
C7 C 0.67671(10) 0.2746(3) 0.88083(12) 0.0295(5) Uani 1 1 d . . . . .
H7 H 0.703787 0.203377 0.880414 0.035 Uiso 1 1 calc R . . . .
C8 C 0.45986(10) 0.6744(3) 0.81676(12) 0.0307(5) Uani 1 1 d . . . . .
H8 H 0.422023 0.668700 0.779351 0.037 Uiso 1 1 calc R . . . .
C9 C 0.63214(11) 0.3304(3) 0.70100(13) 0.0347(5) Uani 1 1 d . . . . .
H9 H 0.666379 0.333715 0.743246 0.042 Uiso 1 1 calc R . . . .
C10 C 0.72402(12) -0.2570(3) 0.82219(17) 0.0510(8) Uani 1 1 d . . . . .
H10 H 0.751609 -0.338148 0.834894 0.061 Uiso 1 1 calc R . . . .
C11 C 0.66683(11) 0.5959(3) 0.98333(12) 0.0355(6) Uani 1 1 d . . . . .
H11 H 0.704806 0.598629 1.020581 0.043 Uiso 1 1 calc R . . . .
C12 C 0.66957(10) -0.0519(3) 0.74672(13) 0.0342(5) Uani 1 1 d . . . . .
H12 H 0.659867 0.007139 0.707687 0.041 Uiso 1 1 calc R . . . .
C13 C 0.69367(10) 0.3806(3) 0.93154(12) 0.0321(5) Uani 1 1 d . . . . .
H13 H 0.732630 0.383415 0.966662 0.039 Uiso 1 1 calc R . . . .
C14 C 0.53601(11) 0.2312(3) 0.62996(12) 0.0322(5) Uani 1 1 d . . . . .
H14 H 0.504508 0.167399 0.623382 0.039 Uiso 1 1 calc R . . . .
C15 C 0.57825(14) 0.4129(3) 0.58724(15) 0.0464(7) Uani 1 1 d . . . . .
H15 H 0.575353 0.474059 0.551352 0.056 Uiso 1 1 calc R . . . .
C16 C 0.56905(10) 0.6945(3) 0.92515(11) 0.0297(5) Uani 1 1 d . . . . .
C17 C 0.70932(11) -0.1724(3) 0.76549(15) 0.0474(7) Uani 1 1 d . . . . .
H17 H 0.726469 -0.196277 0.738793 0.057 Uiso 1 1 calc R . . . .
C18 C 0.62795(13) 0.4178(3) 0.64848(15) 0.0440(7) Uani 1 1 d . . . . .
H18 H 0.659352 0.481343 0.654562 0.053 Uiso 1 1 calc R . . . .
C19 C 0.62688(11) 0.6965(3) 0.98047(12) 0.0361(6) Uani 1 1 d . . . . .
H19 H 0.637145 0.769566 1.015470 0.043 Uiso 1 1 calc R . . . .
C20 C 0.69880(12) -0.2244(3) 0.86064(15) 0.0443(7) Uani 1 1 d . . . . .
H20 H 0.709333 -0.282988 0.899981 0.053 Uiso 1 1 calc R . . . .
C21 C 0.65828(11) -0.1072(3) 0.84267(13) 0.0358(6) Uani 1 1 d . . . . .
H21 H 0.640243 -0.087005 0.868746 0.043 Uiso 1 1 calc R . . . .
C22 C 0.52510(11) 0.7956(3) 0.92025(13) 0.0358(6) Uani 1 1 d . . . . .
H22 H 0.533339 0.870618 0.954045 0.043 Uiso 1 1 calc R . . . .
C23 C 0.47094(11) 0.7842(3) 0.86664(13) 0.0358(6) Uani 1 1 d . . . . .
H23 H 0.440930 0.850085 0.863072 0.043 Uiso 1 1 calc R . . . .
C24 C 0.53264(13) 0.3195(3) 0.57772(13) 0.0419(6) Uani 1 1 d . . . . .
H24 H 0.498757 0.315816 0.535161 0.050 Uiso 1 1 calc R . . . .
P2 P 0.3470(3) 0.1381(9) 0.4404(4) 0.0424(11) Uani 0.537(12) 1 d D U . A 1
F3 F 0.3118(5) 0.2780(12) 0.4474(7) 0.056(2) Uani 0.537(12) 1 d D U . A 1
F4 F 0.3190(3) 0.0244(9) 0.4710(5) 0.095(3) Uani 0.537(12) 1 d D U . A 1
F5 F 0.3802(4) -0.0037(7) 0.4309(5) 0.085(2) Uani 0.537(12) 1 d D U . A 1
F6 F 0.3741(5) 0.2478(11) 0.4090(6) 0.101(3) Uani 0.537(12) 1 d D U . A 1
F7 F 0.2932(2) 0.1022(9) 0.3694(3) 0.0768(18) Uani 0.537(12) 1 d D U . A 1
F8 F 0.3981(3) 0.1658(18) 0.5126(3) 0.135(4) Uani 0.537(12) 1 d D U . A 1
P3 P 0.3575(4) 0.1563(9) 0.4517(4) 0.0401(12) Uani 0.463(12) 1 d D U . A 2
F1 F 0.3062(5) 0.2681(16) 0.4407(8) 0.061(3) Uani 0.463(12) 1 d D U . A 2
F2 F 0.3145(5) 0.0345(11) 0.4025(6) 0.109(3) Uani 0.463(12) 1 d D U . A 2
F9 F 0.4093(5) 0.0481(11) 0.4621(4) 0.091(3) Uani 0.463(12) 1 d D U . A 2
F10 F 0.4020(2) 0.2784(9) 0.5027(3) 0.0637(19) Uani 0.463(12) 1 d D U . A 2
F11 F 0.3610(5) 0.2397(12) 0.3929(4) 0.055(2) Uani 0.463(12) 1 d D U . A 2
F12 F 0.3549(6) 0.0760(8) 0.5110(5) 0.098(3) Uani 0.463(12) 1 d D U . 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
Au1 Cu1 2.8690(4) . ?
Au1 P1 2.3019(5) 2_656 ?
Au1 P1 2.3020(6) . ?
Cu1 N1 2.0133(18) . ?
Cu1 N1 2.0134(18) 2_656 ?
Cu1 N2 2.1115(18) . ?
Cu1 N2 2.1116(18) 2_656 ?
P1 C1 1.809(2) . ?
P1 C2 1.805(2) . ?
P1 C6 1.828(2) . ?
N1 C3 1.363(3) . ?
N1 C6 1.342(3) . ?
N2 C5 1.359(3) . ?
N2 C8 1.323(3) . ?
C1 C12 1.388(3) . ?
C1 C21 1.401(3) . ?
C2 C9 1.402(3) . ?
C2 C14 1.386(3) . ?
C3 C4 1.405(3) . ?
C3 C5 1.444(3) . ?
C4 C11 1.437(3) . ?
C4 C13 1.400(3) . ?
C5 C16 1.400(3) . ?
C6 C7 1.395(3) . ?
C7 C13 1.371(3) . ?
C8 C23 1.402(3) . ?
C9 C18 1.380(4) . ?
C10 C17 1.372(4) . ?
C10 C20 1.376(5) . ?
C11 C19 1.348(4) . ?
C12 C17 1.391(3) . ?
C14 C24 1.387(4) . ?
C15 C18 1.378(4) . ?
C15 C24 1.380(4) . ?
C16 C19 1.434(4) . ?
C16 C22 1.418(3) . ?
C20 C21 1.384(3) . ?
C22 C23 1.362(4) . ?
P2 F3 1.582(8) . ?
P2 F4 1.591(8) . ?
P2 F5 1.585(7) . ?
P2 F6 1.564(8) . ?
P2 F7 1.583(7) . ?
P2 F8 1.563(7) . ?
P3 F1 1.585(9) . ?
P3 F2 1.554(7) . ?
P3 F9 1.582(9) . ?
P3 F10 1.587(7) . ?
P3 F11 1.573(9) . ?
P3 F12 1.562(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 Cu1 80.290(14) 2_656 . ?
P1 Au1 Cu1 80.291(14) . . ?
P1 Au1 P1 160.58(3) 2_656 . ?
N1 Cu1 Au1 79.11(5) . . ?
N1 Cu1 Au1 79.11(5) 2_656 . ?
N1 Cu1 N1 158.22(10) . 2_656 ?
N1 Cu1 N2 112.80(7) . 2_656 ?
N1 Cu1 N2 81.89(7) 2_656 2_656 ?
N1 Cu1 N2 81.89(7) . . ?
N1 Cu1 N2 112.80(7) 2_656 . ?
N2 Cu1 Au1 130.72(5) 2_656 . ?
N2 Cu1 Au1 130.72(5) . . ?
N2 Cu1 N2 98.57(10) . 2_656 ?
C1 P1 Au1 122.95(7) . . ?
C1 P1 C6 106.10(10) . . ?
C2 P1 Au1 112.02(7) . . ?
C2 P1 C1 108.58(10) . . ?
C2 P1 C6 103.77(10) . . ?
C6 P1 Au1 101.26(7) . . ?
C3 N1 Cu1 112.29(14) . . ?
C6 N1 Cu1 129.39(15) . . ?
C6 N1 C3 117.70(18) . . ?
C5 N2 Cu1 109.38(14) . . ?
C8 N2 Cu1 132.39(16) . . ?
C8 N2 C5 117.9(2) . . ?
C12 C1 P1 121.45(18) . . ?
C12 C1 C21 120.0(2) . . ?
C21 C1 P1 118.45(18) . . ?
C9 C2 P1 119.60(18) . . ?
C14 C2 P1 120.43(18) . . ?
C14 C2 C9 119.9(2) . . ?
N1 C3 C4 122.5(2) . . ?
N1 C3 C5 117.55(19) . . ?
C4 C3 C5 120.0(2) . . ?
C3 C4 C11 119.0(2) . . ?
C13 C4 C3 118.1(2) . . ?
C13 C4 C11 122.9(2) . . ?
N2 C5 C3 117.61(19) . . ?
N2 C5 C16 123.3(2) . . ?
C16 C5 C3 119.1(2) . . ?
N1 C6 P1 113.18(16) . . ?
N1 C6 C7 123.0(2) . . ?
C7 C6 P1 123.83(17) . . ?
C13 C7 C6 119.2(2) . . ?
N2 C8 C23 122.9(2) . . ?
C18 C9 C2 119.8(2) . . ?
C17 C10 C20 120.0(2) . . ?
C19 C11 C4 121.2(2) . . ?
C1 C12 C17 119.3(2) . . ?
C7 C13 C4 119.4(2) . . ?
C2 C14 C24 119.5(2) . . ?
C18 C15 C24 120.4(2) . . ?
C5 C16 C19 120.0(2) . . ?
C5 C16 C22 117.0(2) . . ?
C22 C16 C19 123.0(2) . . ?
C10 C17 C12 120.7(3) . . ?
C15 C18 C9 120.0(3) . . ?
C11 C19 C16 120.7(2) . . ?
C10 C20 C21 120.8(3) . . ?
C20 C21 C1 119.2(3) . . ?
C23 C22 C16 119.4(2) . . ?
C22 C23 C8 119.5(2) . . ?
C15 C24 C14 120.4(3) . . ?
F3 P2 F4 89.7(6) . . ?
F3 P2 F5 178.0(7) . . ?
F3 P2 F7 88.6(6) . . ?
F5 P2 F4 89.9(5) . . ?
F6 P2 F3 90.9(7) . . ?
F6 P2 F4 178.9(6) . . ?
F6 P2 F5 89.4(6) . . ?
F6 P2 F7 91.8(6) . . ?
F7 P2 F4 87.4(4) . . ?
F7 P2 F5 89.4(4) . . ?
F8 P2 F3 91.3(6) . . ?
F8 P2 F4 88.6(6) . . ?
F8 P2 F5 90.6(5) . . ?
F8 P2 F6 92.3(6) . . ?
F8 P2 F7 175.9(7) . . ?
F1 P3 F10 89.1(6) . . ?
F2 P3 F1 91.7(7) . . ?
F2 P3 F9 89.1(6) . . ?
F2 P3 F10 179.0(8) . . ?
F2 P3 F11 91.0(6) . . ?
F2 P3 F12 90.2(6) . . ?
F9 P3 F1 178.6(9) . . ?
F9 P3 F10 90.1(5) . . ?
F11 P3 F1 89.7(8) . . ?
F11 P3 F9 89.1(6) . . ?
F11 P3 F10 89.6(5) . . ?
F12 P3 F1 90.3(8) . . ?
F12 P3 F9 90.9(6) . . ?
F12 P3 F10 89.2(5) . . ?
F12 P3 F11 178.8(7) . . ?

_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_md617
_database_code_depnum_ccdc_archive 'CCDC 2239200'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2023-02-01 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_audit_creation_date             2022-08-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H34 Au2 Cl2 Cu N4 P2, 3(C H2 Cl2), B F4'
_chemical_formula_sum            'C51 H40 Au2 B Cl8 Cu F4 N4 P2'
_chemical_formula_weight         1598.69
_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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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           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                   11.7266(10)
_cell_length_b                   30.047(2)
_cell_length_c                   15.8840(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.046(3)
_cell_angle_gamma                90
_cell_volume                     5565.6(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9835
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.749
_shelx_estimated_absorpt_T_min   0.333
_exptl_absorpt_coefficient_mu    6.132
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1087 before and 0.0704 after correction.
The Ratio of minimum to maximum transmission is 0.6740.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'brownish yellow'
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.999
_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       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31582
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.918
_diffrn_reflns_theta_min         2.167
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5725
_reflns_number_total             6674
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_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         1.431
_refine_diff_density_min         -1.805
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         6674
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.073
_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)+(0.0478P)²+49.3537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1112
_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
 Cl3S-C2S = Cl4S-C2S = Cl2S-C1S = Cl1S-C1S
 1.7 with sigma of 0.02
3. Others
 Sof(Cl4S)=Sof(Cl3S)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=1-FVAR(1)
 Sof(Cl2S)=Sof(Cl1S)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=FVAR(1)
 Fixed Sof: H3SA(0.5) H3SB(0.5) B1(0.5) F1(0.5) F2(0.5) F3(0.5) F4(0.5)
4.a Free rotating group:
 B1(F1,F2,F3,F4)
4.b Secondary CH2 refined with riding coordinates:
 C3S(H3SA,H3SB), C1S(H1SA,H1SB), C2S(H2SA,H2SB)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C12(H12), C13(H13), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_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
Au1 Au 0.44646(2) 0.73966(2) 0.64319(2) 0.02891(8) Uani 1 1 d . . . . .
Cu1 Cu 0.500000 0.64702(3) 0.750000 0.0279(2) Uani 1 2 d S T P . .
Cl1 Cl 0.60358(13) 0.77590(6) 0.60319(10) 0.0394(3) Uani 1 1 d . . . . .
P1 P 0.27644(12) 0.71358(5) 0.66886(9) 0.0281(3) Uani 1 1 d . . . . .
N1 N 0.3561(4) 0.66403(16) 0.8031(3) 0.0251(9) Uani 1 1 d . . . . .
N2 N 0.5248(4) 0.60702(16) 0.8555(3) 0.0287(10) Uani 1 1 d . . . . .
C1 C 0.4394(5) 0.61223(18) 0.9065(3) 0.0259(11) Uani 1 1 d . . . . .
C2 C 0.3395(6) 0.5961(2) 1.0298(4) 0.0366(14) Uani 1 1 d . . . . .
H2 H 0.335164 0.579677 1.080404 0.044 Uiso 1 1 calc R . . . .
C3 C 0.5224(6) 0.5579(2) 1.0047(4) 0.0396(15) Uani 1 1 d . . . . .
H3 H 0.522535 0.541316 1.055622 0.048 Uiso 1 1 calc R . . . .
C4 C 0.6074(6) 0.5521(2) 0.9542(4) 0.0418(15) Uani 1 1 d . . . . .
H4 H 0.667592 0.531583 0.969382 0.050 Uiso 1 1 calc R . . . .
C5 C 0.3500(5) 0.64330(18) 0.8781(3) 0.0242(10) Uani 1 1 d . . . . .
C6 C 0.2461(6) 0.6653(2) 0.5194(4) 0.0426(15) Uani 1 1 d . . . . .
H6 H 0.304972 0.683680 0.501556 0.051 Uiso 1 1 calc R . . . .
C7 C 0.1773(5) 0.7001(2) 0.8222(4) 0.0348(13) Uani 1 1 d . . . . .
H7 H 0.117643 0.719668 0.800586 0.042 Uiso 1 1 calc R . . . .
C8 C 0.1726(5) 0.7588(2) 0.6585(4) 0.0344(13) Uani 1 1 d . . . . .
C9 C 0.2570(5) 0.6257(2) 1.0056(4) 0.0360(13) Uani 1 1 d . . . . .
H9 H 0.196378 0.630384 1.039887 0.043 Uiso 1 1 calc R . . . .
C10 C 0.2695(5) 0.69136(19) 0.7753(3) 0.0270(11) Uani 1 1 d . . . . .
C11 C 0.2140(5) 0.6700(2) 0.6005(4) 0.0316(12) Uani 1 1 d . . . . .
C12 C 0.1930(7) 0.6342(3) 0.4642(5) 0.0532(19) Uani 1 1 d . . . . .
H12 H 0.215887 0.631122 0.408902 0.064 Uiso 1 1 calc R . . . .
C13 C 0.6053(6) 0.5770(2) 0.8793(4) 0.0374(14) Uani 1 1 d . . . . .
H13 H 0.664250 0.572076 0.843658 0.045 Uiso 1 1 calc R . . . .
C14 C 0.4339(5) 0.5886(2) 0.9813(4) 0.0333(13) Uani 1 1 d . . . . .
C15 C 0.2591(5) 0.6506(2) 0.9284(4) 0.0307(12) Uani 1 1 d . . . . .
C16 C 0.1083(7) 0.6080(3) 0.4892(5) 0.0534(19) Uani 1 1 d . . . . .
H16 H 0.071926 0.586749 0.450944 0.064 Uiso 1 1 calc R . . . .
C17 C 0.1973(6) 0.7974(2) 0.7054(4) 0.0412(15) Uani 1 1 d . . . . .
H17 H 0.265115 0.798968 0.743737 0.049 Uiso 1 1 calc R . . . .
C18 C 0.1737(5) 0.6805(2) 0.8984(4) 0.0344(13) Uani 1 1 d . . . . .
H18 H 0.112880 0.687070 0.931486 0.041 Uiso 1 1 calc R . . . .
C19 C 0.1248(7) 0.8331(3) 0.6967(5) 0.0478(17) Uani 1 1 d . . . . .
H19 H 0.142216 0.859365 0.728880 0.057 Uiso 1 1 calc R . . . .
C20 C -0.0001(6) 0.7931(3) 0.5925(5) 0.0478(18) Uani 1 1 d . . . . .
H20 H -0.068013 0.791943 0.554243 0.057 Uiso 1 1 calc R . . . .
C21 C 0.0743(5) 0.7565(2) 0.6006(4) 0.0385(14) Uani 1 1 d . . . . .
H21 H 0.058211 0.730545 0.567261 0.046 Uiso 1 1 calc R . . . .
C22 C 0.0260(7) 0.8310(3) 0.6408(5) 0.055(2) Uani 1 1 d . . . . .
H22 H -0.024569 0.855819 0.635332 0.066 Uiso 1 1 calc R . . . .
C23 C 0.0747(7) 0.6118(3) 0.5692(5) 0.0492(17) Uani 1 1 d . . . . .
H23 H 0.014972 0.593548 0.586124 0.059 Uiso 1 1 calc R . . . .
C24 C 0.1287(6) 0.6426(2) 0.6251(4) 0.0404(15) Uani 1 1 d . . . . .
H24 H 0.106878 0.644788 0.680905 0.049 Uiso 1 1 calc R . . . .
Cl5S Cl 0.1132(3) 0.39434(12) 0.7235(2) 0.0998(9) Uiso 1 1 d . . . . .
C3S C 0.000000 0.3630(6) 0.750000 0.084(4) Uiso 1 2 d S T P . .
H3SA H 0.026816 0.343552 0.798411 0.101 Uiso 0.5 1 calc R . . . .
H3SB H -0.026815 0.343551 0.701591 0.101 Uiso 0.5 1 calc R . . . .
Cl2S Cl 0.1611(4) 0.56045(17) 0.7837(3) 0.0798(15) Uiso 0.573(6) 1 d D . . A 1
Cl1S Cl 0.1277(5) 0.51031(19) 0.9320(4) 0.0932(17) Uiso 0.573(6) 1 d D . . A 1
C1S C 0.183(3) 0.5107(8) 0.8411(15) 0.142(12) Uiso 0.573(6) 1 d D . . A 1
H1SA H 0.148968 0.485849 0.805831 0.171 Uiso 0.573(6) 1 calc R . . A 1
H1SB H 0.266354 0.505130 0.851860 0.171 Uiso 0.573(6) 1 calc R . . A 1
Cl4S Cl 0.2153(19) 0.5367(8) 0.8439(14) 0.243(9) Uiso 0.427(6) 1 d D . . A 2
Cl3S Cl 0.1623(8) 0.5010(3) 0.6696(6) 0.117(3) Uiso 0.427(6) 1 d D . . A 2
C2S C 0.232(4) 0.4972(12) 0.7701(15) 0.160(17) Uiso 0.427(6) 1 d D . . A 2
H2SA H 0.208919 0.468482 0.793928 0.192 Uiso 0.427(6) 1 calc R . . A 2
H2SB H 0.314731 0.495153 0.764378 0.192 Uiso 0.427(6) 1 calc R . . A 2
B1 B 0.5405(6) 0.4668(2) 0.7528(6) 0.052(4) Uiso 0.5 1 d . . . B -1
F1 F 0.6410(9) 0.4466(4) 0.7933(10) 0.234(12) Uiso 0.5 1 d G . . B -1
F2 F 0.4853(10) 0.4914(4) 0.8132(7) 0.085(4) Uiso 0.5 1 d G . . B -1
F3 F 0.5706(11) 0.4959(4) 0.6884(8) 0.105(5) Uiso 0.5 1 d G . . B -1
F4 F 0.4652(10) 0.4335(3) 0.7165(8) 0.119(5) Uiso 0.5 1 d G . . B -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
Au1 Au1 3.4919(5) 2_656 ?
Au1 Cl1 2.2873(15) . ?
Au1 P1 2.2195(15) . ?
Cu1 N1 2.030(4) 2_656 ?
Cu1 N1 2.030(4) . ?
Cu1 N2 2.058(5) . ?
Cu1 N2 2.058(5) 2_656 ?
P1 C8 1.820(6) . ?
P1 C10 1.827(6) . ?
P1 C11 1.806(6) . ?
N1 C5 1.352(7) . ?
N1 C10 1.344(7) . ?
N2 C1 1.361(7) . ?
N2 C13 1.332(8) . ?
C1 C5 1.440(8) . ?
C1 C14 1.393(8) . ?
C2 C9 1.341(9) . ?
C2 C14 1.431(9) . ?
C3 C4 1.354(10) . ?
C3 C14 1.409(9) . ?
C4 C13 1.403(9) . ?
C5 C15 1.416(8) . ?
C6 C11 1.387(9) . ?
C6 C12 1.384(10) . ?
C7 C10 1.402(8) . ?
C7 C18 1.351(8) . ?
C8 C17 1.394(10) . ?
C8 C21 1.399(9) . ?
C9 C15 1.438(8) . ?
C11 C24 1.384(9) . ?
C12 C16 1.360(11) . ?
C15 C18 1.391(9) . ?
C16 C23 1.375(11) . ?
C17 C19 1.367(9) . ?
C19 C22 1.386(11) . ?
C20 C21 1.400(9) . ?
C20 C22 1.390(12) . ?
C23 C24 1.387(10) . ?
Cl5S C3S 1.717(10) . ?
Cl2S C1S 1.757(18) . ?
Cl1S C1S 1.643(17) . ?
Cl4S C2S 1.691(18) . ?
Cl3S C2S 1.718(18) . ?
B1 F1 1.4186 . ?
B1 F2 1.4182 . ?
B1 F3 1.4188 . ?
B1 F4 1.4181 . ?

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
Cl1 Au1 Au1 92.99(4) . 2_656 ?
P1 Au1 Au1 93.41(4) . 2_656 ?
P1 Au1 Cl1 169.94(6) . . ?
N1 Cu1 Au1 72.19(13) . 2_656 ?
N1 Cu1 Au1 83.06(13) 2_656 2_656 ?
N1 Cu1 N1 150.8(3) . 2_656 ?
N1 Cu1 N2 115.66(19) 2_656 . ?
N1 Cu1 N2 115.66(19) . 2_656 ?
N1 Cu1 N2 82.01(19) 2_656 2_656 ?
N1 Cu1 N2 82.01(19) . . ?
N2 Cu1 Au1 156.66(14) 2_656 2_656 ?
N2 Cu1 Au1 94.08(13) . 2_656 ?
N2 Cu1 N2 108.5(3) . 2_656 ?
C8 P1 Au1 109.0(2) . . ?
C8 P1 C10 105.2(3) . . ?
C10 P1 Au1 115.29(19) . . ?
C11 P1 Au1 117.4(2) . . ?
C11 P1 C8 105.2(3) . . ?
C11 P1 C10 103.7(3) . . ?
C5 N1 Cu1 111.9(4) . . ?
C10 N1 Cu1 130.5(4) . . ?
C10 N1 C5 117.6(5) . . ?
C1 N2 Cu1 111.5(4) . . ?
C13 N2 Cu1 131.4(4) . . ?
C13 N2 C1 117.0(5) . . ?
N2 C1 C5 116.4(5) . . ?
N2 C1 C14 123.5(5) . . ?
C14 C1 C5 120.1(5) . . ?
C9 C2 C14 121.8(6) . . ?
C4 C3 C14 119.7(6) . . ?
C3 C4 C13 119.1(6) . . ?
N1 C5 C1 118.1(5) . . ?
N1 C5 C15 122.6(5) . . ?
C15 C5 C1 119.3(5) . . ?
C12 C6 C11 120.6(7) . . ?
C18 C7 C10 119.6(6) . . ?
C17 C8 P1 118.3(5) . . ?
C17 C8 C21 120.2(6) . . ?
C21 C8 P1 121.3(5) . . ?
C2 C9 C15 120.8(6) . . ?
N1 C10 P1 115.0(4) . . ?
N1 C10 C7 122.5(5) . . ?
C7 C10 P1 122.4(4) . . ?
C6 C11 P1 119.9(5) . . ?
C24 C11 P1 121.5(5) . . ?
C24 C11 C6 118.5(6) . . ?
C16 C12 C6 120.1(7) . . ?
N2 C13 C4 123.3(6) . . ?
C1 C14 C2 119.1(6) . . ?
C1 C14 C3 117.4(6) . . ?
C3 C14 C2 123.5(6) . . ?
C5 C15 C9 118.9(6) . . ?
C18 C15 C5 117.7(5) . . ?
C18 C15 C9 123.4(5) . . ?
C12 C16 C23 120.7(7) . . ?
C19 C17 C8 120.5(7) . . ?
C7 C18 C15 119.9(5) . . ?
C17 C19 C22 119.9(8) . . ?
C22 C20 C21 119.6(7) . . ?
C8 C21 C20 119.0(7) . . ?
C19 C22 C20 120.8(7) . . ?
C16 C23 C24 119.5(7) . . ?
C11 C24 C23 120.7(7) . . ?
Cl5S C3S Cl5S 113.4(10) . 2_556 ?
Cl1S C1S Cl2S 114.4(13) . . ?
Cl4S C2S Cl3S 121(2) . . ?
F1 B1 F3 109.5 . . ?
F2 B1 F1 109.5 . . ?
F2 B1 F3 109.5 . . ?
F4 B1 F1 109.5 . . ?
F4 B1 F2 109.5 . . ?
F4 B1 F3 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
Au1 P1 C8 C17 -53.9(5) . . . . ?
Au1 P1 C8 C21 121.4(5) . . . . ?
Au1 P1 C10 N1 -46.3(5) . . . . ?
Au1 P1 C10 C7 137.3(5) . . . . ?
Au1 P1 C11 C6 -24.1(6) . . . . ?
Au1 P1 C11 C24 160.0(5) . . . . ?
Cu1 N1 C5 C1 -2.5(6) . . . . ?
Cu1 N1 C5 C15 178.4(4) . . . . ?
Cu1 N1 C10 P1 5.3(7) . . . . ?
Cu1 N1 C10 C7 -178.3(4) . . . . ?
Cu1 N2 C1 C5 0.5(6) . . . . ?
Cu1 N2 C1 C14 178.8(4) . . . . ?
Cu1 N2 C13 C4 -179.2(5) . . . . ?
P1 C8 C17 C19 176.7(5) . . . . ?
P1 C8 C21 C20 -177.1(5) . . . . ?
P1 C11 C24 C23 174.4(5) . . . . ?
N1 C5 C15 C9 177.5(5) . . . . ?
N1 C5 C15 C18 -0.2(8) . . . . ?
N2 C1 C5 N1 1.4(7) . . . . ?
N2 C1 C5 C15 -179.5(5) . . . . ?
N2 C1 C14 C2 -179.2(5) . . . . ?
N2 C1 C14 C3 0.2(9) . . . . ?
C1 N2 C13 C4 -2.1(9) . . . . ?
C1 C5 C15 C9 -1.7(8) . . . . ?
C1 C5 C15 C18 -179.3(5) . . . . ?
C2 C9 C15 C5 -0.1(9) . . . . ?
C2 C9 C15 C18 177.4(6) . . . . ?
C3 C4 C13 N2 1.6(11) . . . . ?
C4 C3 C14 C1 -0.7(9) . . . . ?
C4 C3 C14 C2 178.6(6) . . . . ?
C5 N1 C10 P1 -174.0(4) . . . . ?
C5 N1 C10 C7 2.4(8) . . . . ?
C5 C1 C14 C2 -0.9(8) . . . . ?
C5 C1 C14 C3 178.5(5) . . . . ?
C5 C15 C18 C7 2.4(9) . . . . ?
C6 C11 C24 C23 -1.5(10) . . . . ?
C6 C12 C16 C23 -0.4(13) . . . . ?
C8 P1 C10 N1 -166.4(4) . . . . ?
C8 P1 C10 C7 17.3(6) . . . . ?
C8 P1 C11 C6 97.3(6) . . . . ?
C8 P1 C11 C24 -78.6(6) . . . . ?
C8 C17 C19 C22 -0.1(11) . . . . ?
C9 C2 C14 C1 -0.9(9) . . . . ?
C9 C2 C14 C3 179.8(6) . . . . ?
C9 C15 C18 C7 -175.1(6) . . . . ?
C10 P1 C8 C17 70.3(5) . . . . ?
C10 P1 C8 C21 -114.4(5) . . . . ?
C10 P1 C11 C6 -152.6(5) . . . . ?
C10 P1 C11 C24 31.6(6) . . . . ?
C10 N1 C5 C1 176.9(5) . . . . ?
C10 N1 C5 C15 -2.2(8) . . . . ?
C10 C7 C18 C15 -2.3(10) . . . . ?
C11 P1 C8 C17 179.4(5) . . . . ?
C11 P1 C8 C21 -5.3(6) . . . . ?
C11 P1 C10 N1 83.4(5) . . . . ?
C11 P1 C10 C7 -92.9(5) . . . . ?
C11 C6 C12 C16 0.3(12) . . . . ?
C12 C6 C11 P1 -175.4(6) . . . . ?
C12 C6 C11 C24 0.6(10) . . . . ?
C12 C16 C23 C24 -0.5(12) . . . . ?
C13 N2 C1 C5 -177.2(5) . . . . ?
C13 N2 C1 C14 1.2(8) . . . . ?
C14 C1 C5 N1 -177.0(5) . . . . ?
C14 C1 C5 C15 2.1(8) . . . . ?
C14 C2 C9 C15 1.4(10) . . . . ?
C14 C3 C4 C13 -0.1(10) . . . . ?
C16 C23 C24 C11 1.5(11) . . . . ?
C17 C8 C21 C20 -1.9(9) . . . . ?
C17 C19 C22 C20 -0.7(11) . . . . ?
C18 C7 C10 P1 175.9(5) . . . . ?
C18 C7 C10 N1 -0.2(10) . . . . ?
C21 C8 C17 C19 1.3(10) . . . . ?
C21 C20 C22 C19 0.1(11) . . . . ?
C22 C20 C21 C8 1.1(10) . . . . ?

_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_md681
_database_code_depnum_ccdc_archive 'CCDC 2239201'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2024-10-02 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_audit_creation_date             2022-08-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'1(C72 H51 Ag1 Au1 N6 P3), 2(F6 P1), 0.5(C4 H10 O)'
_chemical_formula_sum            'C74 H56 Ag Au F12 N6 O0.5 P5'
_chemical_formula_weight         1724.89
_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'
Au Au -2.0133 8.8022 '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'

_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      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   15.4928(6)
_cell_length_b                   15.4928(6)
_cell_length_c                   34.400(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7150.7(8)
_cell_formula_units_Z            4.00002
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.704
_shelx_estimated_absorpt_T_min   0.550
_exptl_absorpt_coefficient_mu    2.514
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1097 before and 0.0568 after correction. The Ratio of minimum to maximum transmission is 0.8966. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3420
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            40745
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.925
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8570
_reflns_number_total             9780
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_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         4.021
_refine_diff_density_min         -2.457
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         9780
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      1.078
_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)+(0.0513P)²+59.2328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1393
_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
 C1A-C1B \\sim C1C-C1D
 with sigma of 0.02
 O2-C1B \\sim O2-C1C
 with sigma of 0.02
 C1A-O2 \\sim O2-C1D
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uiso(O2) = Uiso(C1B) = Uiso(C1C) = Uiso(C1A) = Uiso(C1D)
4. Others
 Fixed Sof: P6(0.33333) F7(0.33333) F8(0.33333) F9(0.33333) F10(0.33333)
 F11(0.33333) F12(0.33333) O2(0.333) C1A(0.333) H1AA(0.333) H1AB(0.333)
 H1AC(0.333) C1B(0.333) H1BA(0.333) H1BB(0.333) C1C(0.333) H1CA(0.333)
 H1CB(0.333) C1D(0.333) H1DA(0.333) H1DB(0.333) H1DC(0.333)
5.a Free rotating group:
 P6(F7,F8,F9,F10,F11,F12)
5.b Secondary CH2 refined with riding coordinates:
 C1B(H1BA,H1BB), C1C(H1CA,H1CB)
5.c Me refined with riding coordinates:
 C1A(H1AA,H1AB,H1AC), C1D(H1DA,H1DB,H1DC)
5.d Aromatic/amide H refined with riding coordinates:
 C21(H21), C25(H25), C27(H27), C31(H31), C32(H32), C33(H33), C36(H36),
 C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10),
 C11(H11), C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C20(H20), C22(H22),
  C24(H24), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_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
Au1 Au 1.000000 1.000000 0.80504(2) 0.03204(12) Uani 1 3 d S T P . .
Ag1 Ag 1.000000 1.000000 0.89019(3) 0.0468(3) Uani 1 3 d S T P . .
P1 P 1.06531(13) 0.89142(13) 0.80645(5) 0.0330(4) Uani 1 1 d . . . . .
N1 N 0.9474(4) 0.8154(4) 0.86774(17) 0.0362(13) Uani 1 1 d . . . . .
N2 N 0.8596(6) 0.8670(5) 0.9256(2) 0.0511(17) Uani 1 1 d . . . . .
C21 C 1.1116(5) 0.7871(5) 0.7505(2) 0.0371(16) Uani 1 1 d . . . . .
H21 H 1.152311 0.780943 0.769679 0.045 Uiso 1 1 calc R . . . .
C25 C 1.1055(6) 0.7487(5) 0.7136(2) 0.0450(19) Uani 1 1 d . . . . .
H25 H 1.141061 0.715080 0.707637 0.054 Uiso 1 1 calc R . . . .
C26 C 1.0582(5) 0.8346(5) 0.7595(2) 0.0327(14) Uani 1 1 d . . . . .
C27 C 1.0476(6) 0.7593(6) 0.6855(2) 0.0466(19) Uani 1 1 d . . . . .
H27 H 1.044944 0.734113 0.660087 0.056 Uiso 1 1 calc R . . . .
C28 C 0.8325(6) 0.7700(6) 0.9210(2) 0.0457(19) Uani 1 1 d . . . . .
C29 C 0.8816(6) 0.7429(6) 0.8918(2) 0.0382(16) Uani 1 1 d . . . . .
C31 C 0.9985(6) 0.8427(6) 0.7301(2) 0.0425(17) Uani 1 1 d . . . . .
H31 H 0.961039 0.874469 0.735748 0.051 Uiso 1 1 calc R . . . .
C32 C 0.9718(6) 0.6909(6) 0.8349(2) 0.0451(18) Uani 1 1 d . . . . .
H32 H 1.005171 0.675597 0.815279 0.054 Uiso 1 1 calc R . . . .
C33 C 0.9944(6) 0.8052(6) 0.6937(2) 0.0485(19) Uani 1 1 d . . . . .
H33 H 0.954469 0.811208 0.674143 0.058 Uiso 1 1 calc R . . . .
C34 C 1.1932(5) 0.9374(6) 0.8219(2) 0.0376(16) Uani 1 1 d . . . . .
C35 C 0.9897(5) 0.7886(5) 0.8400(2) 0.0345(15) Uani 1 1 d . . . . .
C36 C 0.7823(8) 0.5675(7) 0.9124(3) 0.064(3) Uani 1 1 d . . . . .
H36 H 0.767408 0.500265 0.910294 0.077 Uiso 1 1 calc R . . . .
C37 C 1.2173(7) 0.8950(8) 0.8526(3) 0.059(2) Uani 1 1 d . . . . .
H37 H 1.166906 0.838652 0.866006 0.071 Uiso 1 1 calc R . . . .
C38 C 0.7338(9) 0.5919(7) 0.9383(3) 0.075(3) Uani 1 1 d . . . . .
H38 H 0.683198 0.540966 0.953794 0.090 Uiso 1 1 calc R . . . .
C39 C 1.3660(7) 1.0589(8) 0.8141(3) 0.060(2) Uani 1 1 d . . . . .
H39 H 1.416854 1.115667 0.801021 0.073 Uiso 1 1 calc R . . . .
C40 C 0.9043(7) 0.6183(6) 0.8594(2) 0.049(2) Uani 1 1 d . . . . .
H40 H 0.890352 0.551447 0.856839 0.059 Uiso 1 1 calc R . . . .
C41 C 0.8567(6) 0.6425(6) 0.8878(2) 0.0459(19) Uani 1 1 d . . . . .
C42 C 1.2681(6) 1.0199(6) 0.8029(3) 0.049(2) Uani 1 1 d . . . . .
H42 H 1.251753 1.049634 0.782160 0.058 Uiso 1 1 calc R . . . .
C43 C 0.7560(8) 0.6934(7) 0.9435(3) 0.063(3) Uani 1 1 d . . . . .
C44 C 0.8102(8) 0.8901(8) 0.9511(3) 0.068(3) Uani 1 1 d . . . . .
H44 H 0.829216 0.958232 0.954308 0.081 Uiso 1 1 calc R . . . .
C45 C 1.3173(8) 0.9372(9) 0.8633(3) 0.075(3) Uani 1 1 d . . . . .
H45 H 1.334707 0.909944 0.884610 0.090 Uiso 1 1 calc R . . . .
C46 C 1.3903(7) 1.0165(9) 0.8437(3) 0.071(3) Uani 1 1 d . . . . .
H46 H 1.458201 1.042306 0.850726 0.085 Uiso 1 1 calc R . . . .
C47 C 0.7326(9) 0.8200(9) 0.9733(3) 0.081(3) Uani 1 1 d . . . . .
H47 H 0.697058 0.839231 0.990404 0.098 Uiso 1 1 calc R . . . .
C48 C 0.7077(9) 0.7216(9) 0.9702(3) 0.078(3) Uani 1 1 d . . . . .
H48 H 0.657181 0.672847 0.986373 0.094 Uiso 1 1 calc R . . . .
Au2 Au 0.666667 0.333333 0.55858(2) 0.01601(10) Uani 1 3 d S T P . .
Ag2 Ag 0.666667 0.333333 0.64417(2) 0.02335(17) Uani 1 3 d S T P . .
P2 P 0.79639(10) 0.50053(10) 0.56229(4) 0.0177(3) Uani 1 1 d . . . . .
N3 N 0.7048(3) 0.5108(3) 0.62680(14) 0.0207(10) Uani 1 1 d . . . . .
N4 N 0.5807(4) 0.3960(4) 0.68678(16) 0.0274(11) Uani 1 1 d . . . . .
C1 C 0.8218(4) 0.5735(4) 0.51818(17) 0.0193(11) Uani 1 1 d . . . . .
C2 C 0.7659(4) 0.5675(4) 0.59899(17) 0.0196(11) Uani 1 1 d . . . . .
C3 C 0.7509(4) 0.5391(4) 0.48855(18) 0.0237(12) Uani 1 1 d . . . . .
H3 H 0.691862 0.476113 0.490921 0.028 Uiso 1 1 calc R . . . .
C4 C 0.9101(4) 0.6656(4) 0.51346(19) 0.0267(13) Uani 1 1 d . . . . .
H4 H 0.960665 0.688273 0.532758 0.032 Uiso 1 1 calc R . . . .
C5 C 0.7663(5) 0.5966(5) 0.45572(19) 0.0302(14) Uani 1 1 d . . . . .
H5 H 0.717696 0.573002 0.435646 0.036 Uiso 1 1 calc R . . . .
C6 C 1.0945(5) 0.5279(5) 0.5996(2) 0.0320(14) Uani 1 1 d . . . . .
H6 H 1.155113 0.531451 0.607252 0.038 Uiso 1 1 calc R . . . .
C7 C 0.8525(5) 0.6886(5) 0.4519(2) 0.0340(15) Uani 1 1 d . . . . .
H7 H 0.862466 0.727780 0.429333 0.041 Uiso 1 1 calc R . . . .
C8 C 0.9171(4) 0.5185(4) 0.57774(17) 0.0207(11) Uani 1 1 d . . . . .
C9 C 0.9236(5) 0.7234(5) 0.4809(2) 0.0305(14) Uani 1 1 d . . . . .
H9 H 0.981797 0.786943 0.478433 0.037 Uiso 1 1 calc R . . . .
C10 C 0.8039(5) 0.6712(4) 0.59653(19) 0.0268(13) Uani 1 1 d . . . . .
H10 H 0.848267 0.709415 0.576245 0.032 Uiso 1 1 calc R . . . .
C11 C 1.0493(5) 0.5649(5) 0.62342(19) 0.0295(14) Uani 1 1 d . . . . .
H11 H 1.079115 0.594038 0.647630 0.035 Uiso 1 1 calc R . . . .
C12 C 0.7100(5) 0.6583(4) 0.6536(2) 0.0285(13) Uani 1 1 d . . . . .
C13 C 0.9608(5) 0.5602(5) 0.61260(18) 0.0267(13) Uani 1 1 d . . . . .
H13 H 0.930482 0.585944 0.629406 0.032 Uiso 1 1 calc R . . . .
C14 C 0.6109(6) 0.6442(6) 0.7099(2) 0.0417(17) Uani 1 1 d . . . . .
H14 H 0.588318 0.674134 0.728331 0.050 Uiso 1 1 calc R . . . .
C15 C 0.5753(5) 0.5389(5) 0.7122(2) 0.0317(14) Uani 1 1 d . . . . .
C16 C 1.0508(5) 0.4855(5) 0.5645(2) 0.0338(15) Uani 1 1 d . . . . .
H16 H 1.081805 0.460083 0.547901 0.041 Uiso 1 1 calc R . . . .
C17 C 0.5077(5) 0.4784(6) 0.7409(2) 0.0387(16) Uani 1 1 d . . . . .
H17 H 0.481681 0.505854 0.759018 0.046 Uiso 1 1 calc R . . . .
C18 C 0.5196(5) 0.3426(5) 0.7149(2) 0.0344(15) Uani 1 1 d . . . . .
H18 H 0.501297 0.274282 0.716489 0.041 Uiso 1 1 calc R . . . .
C19 C 0.6093(4) 0.4941(4) 0.68508(18) 0.0231(12) Uani 1 1 d . . . . .
C20 C 0.7752(5) 0.7154(5) 0.6242(2) 0.0318(14) Uani 1 1 d . . . . .
H20 H 0.799864 0.785142 0.623240 0.038 Uiso 1 1 calc R . . . .
C22 C 0.6753(6) 0.7005(5) 0.6824(2) 0.0405(17) Uani 1 1 d . . . . .
H22 H 0.698501 0.769993 0.681864 0.049 Uiso 1 1 calc R . . . .
C23 C 0.6765(4) 0.5543(4) 0.65448(18) 0.0226(12) Uani 1 1 d . . . . .
C24 C 0.9619(4) 0.4797(5) 0.5533(2) 0.0280(13) Uani 1 1 d . . . . .
H24 H 0.931726 0.449698 0.529267 0.034 Uiso 1 1 calc R . . . .
C30 C 0.4795(5) 0.3795(6) 0.7427(2) 0.0386(16) Uani 1 1 d . . . . .
H30 H 0.434355 0.337161 0.762026 0.046 Uiso 1 1 calc R . . . .
P3 P 1.000000 1.000000 0.58828(9) 0.0255(6) Uani 1 3 d S T P . .
F1 F 0.9391(4) 0.9033(3) 0.56250(16) 0.0563(13) Uani 1 1 d . . . . .
F3 F 0.9038(3) 0.9643(4) 0.61479(16) 0.0602(14) Uani 1 1 d . . . . .
P4 P 1.333333 0.666667 0.68720(11) 0.0404(8) Uani 1 3 d S T P . .
F2 F 1.2800(4) 0.7101(4) 0.66082(18) 0.0661(15) Uani 1 1 d . . . . .
F5 F 1.2361(4) 0.6131(5) 0.7134(2) 0.0833(19) Uani 1 1 d . . . . .
P5 P 0.666667 0.333333 0.82552(13) 0.0520(9) Uani 1 3 d S T P . .
F4 F 0.6252(5) 0.3878(5) 0.8524(2) 0.089(2) Uani 1 1 d . . . . .
F6 F 0.7192(5) 0.4302(5) 0.8001(2) 0.093(2) Uani 1 1 d . . . . .
P6 P 1.1164(6) 0.6274(6) 0.9325(2) 0.078(2) Uiso 0.3333 1 d . . . A -1
F7 F 1.0651(12) 0.6981(10) 0.9343(5) 0.096(6) Uiso 0.3333 1 d G . . A -1
F8 F 1.1073(17) 0.6235(16) 0.8848(2) 0.218(18) Uiso 0.3333 1 d G . . A -1
F9 F 1.1677(13) 0.5566(12) 0.9307(6) 0.158(12) Uiso 0.3333 1 d G . . A -1
F10 F 1.1256(17) 0.6312(16) 0.9802(3) 0.25(2) Uiso 0.3333 1 d G . . A -1
F11 F 1.2275(8) 0.7275(10) 0.9294(7) 0.28(3) Uiso 0.3333 1 d G . . A -1
F12 F 1.0054(8) 0.5273(8) 0.9356(6) 0.127(9) Uiso 0.3333 1 d G . . A -1
O2 O 0.433(2) 0.680(2) 0.8078(9) 0.105(6) Uiso 0.333 1 d D . . B -1
C1A C 0.469(4) 0.833(3) 0.8057(19) 0.105(6) Uiso 0.333 1 d D . . B -1
H1AA H 0.456289 0.888590 0.806113 0.158 Uiso 0.333 1 calc R . . B -1
H1AB H 0.514353 0.840354 0.827098 0.158 Uiso 0.333 1 calc R . . B -1
H1AC H 0.500286 0.832583 0.780903 0.158 Uiso 0.333 1 calc R . . B -1
C1B C 0.391(3) 0.755(3) 0.8095(18) 0.105(6) Uiso 0.333 1 d D . . B -1
H1BA H 0.344236 0.743289 0.787902 0.126 Uiso 0.333 1 calc R . . B -1
H1BB H 0.358463 0.751148 0.834622 0.126 Uiso 0.333 1 calc R . . B -1
C1C C 0.322(3) 0.591(3) 0.8114(18) 0.105(6) Uiso 0.333 1 d D . . B -1
H1CA H 0.292007 0.591528 0.836861 0.126 Uiso 0.333 1 calc R . . B -1
H1CB H 0.279228 0.592396 0.790214 0.126 Uiso 0.333 1 calc R . . B -1
C1D C 0.335(4) 0.521(4) 0.8084(19) 0.105(6) Uiso 0.333 1 d D . . B -1
H1DA H 0.271431 0.458429 0.810138 0.158 Uiso 0.333 1 calc R . . B -1
H1DB H 0.366624 0.523867 0.783285 0.158 Uiso 0.333 1 calc R . . B -1
H1DC H 0.379266 0.523008 0.829431 0.158 Uiso 0.333 1 calc R . . B -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
Au1 Ag1 2.9294(12) . ?
Au1 P1 2.3575(19) 2_765 ?
Au1 P1 2.3575(18) 3_675 ?
Au1 P1 2.3576(18) . ?
Ag1 N1 2.666(6) . ?
Ag1 N2 2.445(7) 2_765 ?
Ag1 N2 2.445(7) 3_675 ?
Ag1 N2 2.445(7) . ?
P1 C26 1.817(7) . ?
P1 C34 1.818(7) . ?
P1 C35 1.837(7) . ?
N1 C29 1.356(9) . ?
N1 C35 1.336(9) . ?
N2 C28 1.352(11) . ?
N2 C44 1.326(11) . ?
C21 C25 1.384(11) . ?
C21 C26 1.391(10) . ?
C25 C27 1.384(12) . ?
C26 C31 1.415(10) . ?
C27 C33 1.360(12) . ?
C28 C29 1.445(11) . ?
C28 C43 1.416(12) . ?
C29 C41 1.408(11) . ?
C31 C33 1.370(11) . ?
C32 C35 1.407(10) . ?
C32 C40 1.376(11) . ?
C34 C37 1.389(12) . ?
C34 C42 1.387(11) . ?
C36 C38 1.337(14) . ?
C36 C41 1.434(12) . ?
C37 C45 1.397(13) . ?
C38 C43 1.443(14) . ?
C39 C42 1.377(12) . ?
C39 C46 1.366(15) . ?
C40 C41 1.385(12) . ?
C43 C48 1.385(14) . ?
C44 C47 1.378(14) . ?
C45 C46 1.361(16) . ?
C47 C48 1.377(16) . ?
Au2 Ag2 2.9441(9) . ?
Au2 P2 2.3577(13) 3_665 ?
Au2 P2 2.3578(13) 2_655 ?
Au2 P2 2.3578(13) . ?
Ag2 N3 2.577(5) 3_665 ?
Ag2 N3 2.577(5) . ?
Ag2 N3 2.577(5) 2_655 ?
Ag2 N4 2.481(5) 2_655 ?
Ag2 N4 2.481(5) . ?
Ag2 N4 2.481(5) 3_665 ?
P2 C1 1.814(6) . ?
P2 C2 1.839(6) . ?
P2 C8 1.826(6) . ?
N3 C2 1.323(8) . ?
N3 C23 1.360(7) . ?
N4 C18 1.315(8) . ?
N4 C19 1.356(8) . ?
C1 C3 1.395(8) . ?
C1 C4 1.408(8) . ?
C2 C10 1.411(8) . ?
C3 C5 1.383(9) . ?
C4 C9 1.383(9) . ?
C5 C7 1.389(10) . ?
C6 C11 1.375(10) . ?
C6 C16 1.378(10) . ?
C7 C9 1.379(10) . ?
C8 C13 1.370(9) . ?
C8 C24 1.402(8) . ?
C10 C20 1.369(9) . ?
C11 C13 1.387(9) . ?
C12 C20 1.391(10) . ?
C12 C22 1.430(9) . ?
C12 C23 1.425(8) . ?
C14 C15 1.438(10) . ?
C14 C22 1.335(11) . ?
C15 C17 1.404(10) . ?
C15 C19 1.413(8) . ?
C16 C24 1.390(9) . ?
C17 C30 1.368(10) . ?
C18 C30 1.410(10) . ?
C19 C23 1.446(9) . ?
P3 F1 1.584(5) 2_765 ?
P3 F1 1.584(4) 3_675 ?
P3 F1 1.584(5) . ?
P3 F3 1.592(5) . ?
P3 F3 1.592(5) 3_675 ?
P3 F3 1.592(5) 2_765 ?
P4 F2 1.585(5) . ?
P4 F2 1.585(5) 3_775 ?
P4 F2 1.585(5) 2_755 ?
P4 F5 1.587(6) 3_775 ?
P4 F5 1.587(6) . ?
P4 F5 1.587(6) 2_755 ?
P5 F4 1.588(6) 2_655 ?
P5 F4 1.588(6) . ?
P5 F4 1.588(6) 3_665 ?
P5 F6 1.569(6) 3_665 ?
P5 F6 1.569(7) 2_655 ?
P5 F6 1.569(7) . ?
P6 F7 1.6459 . ?
P6 F8 1.6452 . ?
P6 F9 1.6456 . ?
P6 F10 1.6459 . ?
P6 F11 1.6458 . ?
P6 F12 1.6459 . ?
O2 C1B 1.59(4) . ?
O2 C1C 1.58(4) . ?
C1A C1B 1.22(3) . ?
C1C C1D 1.21(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 Ag1 88.82(5) 3_675 . ?
P1 Au1 Ag1 88.82(5) . . ?
P1 Au1 Ag1 88.82(5) 2_765 . ?
P1 Au1 P1 119.961(4) 3_675 2_765 ?
P1 Au1 P1 119.957(4) 2_765 . ?
P1 Au1 P1 119.956(4) 3_675 . ?
N1 Ag1 Au1 73.16(13) . . ?
N2 Ag1 Au1 119.91(18) 3_675 . ?
N2 Ag1 Au1 119.91(18) . . ?
N2 Ag1 Au1 119.91(18) 2_765 . ?
N2 Ag1 N1 84.7(2) 2_765 . ?
N2 Ag1 N1 162.1(2) 3_675 . ?
N2 Ag1 N1 64.8(2) . . ?
N2 Ag1 N2 97.3(2) 3_675 . ?
N2 Ag1 N2 97.3(2) 3_675 2_765 ?
N2 Ag1 N2 97.3(2) 2_765 . ?
C26 P1 Au1 112.5(2) . . ?
C26 P1 C34 103.9(3) . . ?
C26 P1 C35 106.3(3) . . ?
C34 P1 Au1 119.9(2) . . ?
C34 P1 C35 104.7(3) . . ?
C35 P1 Au1 108.4(2) . . ?
C29 N1 Ag1 114.4(5) . . ?
C35 N1 Ag1 127.3(5) . . ?
C35 N1 C29 117.4(6) . . ?
C28 N2 Ag1 121.9(5) . . ?
C44 N2 Ag1 119.6(6) . . ?
C44 N2 C28 118.5(8) . . ?
C25 C21 C26 120.0(7) . . ?
C21 C25 C27 119.9(7) . . ?
C21 C26 P1 123.1(6) . . ?
C21 C26 C31 118.5(7) . . ?
C31 C26 P1 118.4(5) . . ?
C33 C27 C25 121.0(7) . . ?
N2 C28 C29 119.3(7) . . ?
N2 C28 C43 122.1(8) . . ?
C43 C28 C29 118.6(8) . . ?
N1 C29 C28 118.0(7) . . ?
N1 C29 C41 122.3(7) . . ?
C41 C29 C28 119.6(7) . . ?
C33 C31 C26 120.6(8) . . ?
C40 C32 C35 117.7(8) . . ?
C27 C33 C31 120.0(8) . . ?
C37 C34 P1 122.4(6) . . ?
C42 C34 P1 118.0(6) . . ?
C42 C34 C37 119.7(8) . . ?
N1 C35 P1 112.2(5) . . ?
N1 C35 C32 124.0(7) . . ?
C32 C35 P1 123.5(6) . . ?
C38 C36 C41 120.1(9) . . ?
C34 C37 C45 118.4(10) . . ?
C36 C38 C43 122.0(9) . . ?
C46 C39 C42 120.4(10) . . ?
C32 C40 C41 120.0(8) . . ?
C29 C41 C36 120.3(8) . . ?
C40 C41 C29 118.5(7) . . ?
C40 C41 C36 121.2(8) . . ?
C39 C42 C34 120.2(9) . . ?
C28 C43 C38 119.3(9) . . ?
C48 C43 C28 117.1(9) . . ?
C48 C43 C38 123.6(9) . . ?
N2 C44 C47 123.2(10) . . ?
C46 C45 C37 121.3(10) . . ?
C45 C46 C39 119.9(9) . . ?
C48 C47 C44 118.7(10) . . ?
C47 C48 C43 120.3(10) . . ?
P2 Au2 Ag2 86.90(4) 2_655 . ?
P2 Au2 Ag2 86.90(4) 3_665 . ?
P2 Au2 Ag2 86.90(4) . . ?
P2 Au2 P2 119.710(7) 3_665 . ?
P2 Au2 P2 119.710(7) . 2_655 ?
P2 Au2 P2 119.711(7) 3_665 2_655 ?
N3 Ag2 Au2 76.59(11) 3_665 . ?
N3 Ag2 Au2 76.59(11) . . ?
N3 Ag2 Au2 76.59(11) 2_655 . ?
N3 Ag2 N3 114.79(8) 3_665 . ?
N3 Ag2 N3 114.80(8) 2_655 . ?
N3 Ag2 N3 114.80(8) 3_665 2_655 ?
N4 Ag2 Au2 126.21(13) 2_655 . ?
N4 Ag2 Au2 126.21(13) . . ?
N4 Ag2 Au2 126.21(13) 3_665 . ?
N4 Ag2 N3 84.72(16) 3_665 . ?
N4 Ag2 N3 84.72(16) 2_655 3_665 ?
N4 Ag2 N3 66.51(16) 3_665 3_665 ?
N4 Ag2 N3 66.51(16) . . ?
N4 Ag2 N3 154.37(17) 3_665 2_655 ?
N4 Ag2 N3 84.72(16) . 2_655 ?
N4 Ag2 N3 66.51(17) 2_655 2_655 ?
N4 Ag2 N3 154.37(17) 2_655 . ?
N4 Ag2 N3 154.37(17) . 3_665 ?
N4 Ag2 N4 88.65(18) 3_665 . ?
N4 Ag2 N4 88.65(18) 2_655 . ?
N4 Ag2 N4 88.65(18) 2_655 3_665 ?
C1 P2 Au2 116.08(19) . . ?
C1 P2 C2 105.1(3) . . ?
C1 P2 C8 105.2(3) . . ?
C2 P2 Au2 109.79(18) . . ?
C8 P2 Au2 115.36(18) . . ?
C8 P2 C2 104.3(3) . . ?
C2 N3 Ag2 125.6(4) . . ?
C2 N3 C23 118.6(5) . . ?
C23 N3 Ag2 114.1(4) . . ?
C18 N4 Ag2 123.1(4) . . ?
C18 N4 C19 117.8(6) . . ?
C19 N4 Ag2 118.3(4) . . ?
C3 C1 P2 119.3(4) . . ?
C3 C1 C4 118.9(5) . . ?
C4 C1 P2 121.8(5) . . ?
N3 C2 P2 115.0(4) . . ?
N3 C2 C10 123.5(5) . . ?
C10 C2 P2 121.5(5) . . ?
C5 C3 C1 120.1(6) . . ?
C9 C4 C1 120.3(6) . . ?
C3 C5 C7 120.4(6) . . ?
C11 C6 C16 119.3(6) . . ?
C9 C7 C5 120.2(6) . . ?
C13 C8 P2 123.6(5) . . ?
C13 C8 C24 119.5(5) . . ?
C24 C8 P2 116.7(4) . . ?
C7 C9 C4 120.0(6) . . ?
C20 C10 C2 118.2(6) . . ?
C6 C11 C13 120.9(6) . . ?
C20 C12 C22 122.2(6) . . ?
C20 C12 C23 118.1(6) . . ?
C23 C12 C22 119.7(6) . . ?
C8 C13 C11 120.2(6) . . ?
C22 C14 C15 121.2(6) . . ?
C17 C15 C14 122.1(6) . . ?
C17 C15 C19 118.3(6) . . ?
C19 C15 C14 119.6(6) . . ?
C6 C16 C24 120.6(6) . . ?
C30 C17 C15 119.6(6) . . ?
N4 C18 C30 124.6(7) . . ?
N4 C19 C15 122.0(6) . . ?
N4 C19 C23 118.8(5) . . ?
C15 C19 C23 119.3(6) . . ?
C10 C20 C12 120.2(6) . . ?
C14 C22 C12 121.4(6) . . ?
N3 C23 C12 121.4(6) . . ?
N3 C23 C19 119.8(5) . . ?
C12 C23 C19 118.8(5) . . ?
C16 C24 C8 119.6(6) . . ?
C17 C30 C18 117.7(7) . . ?
F1 P3 F1 91.7(3) . 3_675 ?
F1 P3 F1 91.7(3) . 2_765 ?
F1 P3 F1 91.7(3) 3_675 2_765 ?
F1 P3 F3 89.0(3) 2_765 3_675 ?
F1 P3 F3 88.9(3) 3_675 3_675 ?
F1 P3 F3 179.1(4) . 3_675 ?
F1 P3 F3 88.9(3) 2_765 2_765 ?
F1 P3 F3 179.1(3) 2_765 . ?
F1 P3 F3 89.0(3) . 2_765 ?
F1 P3 F3 88.9(3) . . ?
F1 P3 F3 89.0(3) 3_675 . ?
F1 P3 F3 179.1(3) 3_675 2_765 ?
F3 P3 F3 90.5(3) . 3_675 ?
F3 P3 F3 90.4(3) . 2_765 ?
F3 P3 F3 90.4(3) 3_675 2_765 ?
F2 P4 F2 90.5(4) . 3_775 ?
F2 P4 F2 90.5(4) . 2_755 ?
F2 P4 F2 90.5(4) 3_775 2_755 ?
F2 P4 F5 179.7(4) . 2_755 ?
F2 P4 F5 179.7(4) 3_775 . ?
F2 P4 F5 89.3(3) . . ?
F2 P4 F5 89.3(3) 3_775 3_775 ?
F2 P4 F5 89.3(3) 2_755 . ?
F2 P4 F5 179.7(4) 2_755 3_775 ?
F2 P4 F5 89.3(3) 2_755 2_755 ?
F2 P4 F5 89.3(3) . 3_775 ?
F2 P4 F5 89.3(3) 3_775 2_755 ?
F5 P4 F5 91.0(4) 3_775 . ?
F5 P4 F5 91.0(4) 3_775 2_755 ?
F5 P4 F5 91.0(4) . 2_755 ?
F4 P5 F4 89.5(4) 3_665 . ?
F4 P5 F4 89.5(4) 3_665 2_655 ?
F4 P5 F4 89.5(4) 2_655 . ?
F6 P5 F4 177.8(4) 3_665 . ?
F6 P5 F4 90.3(4) . 3_665 ?
F6 P5 F4 88.3(4) . . ?
F6 P5 F4 88.3(4) 2_655 2_655 ?
F6 P5 F4 90.3(4) 2_655 . ?
F6 P5 F4 177.8(4) 2_655 3_665 ?
F6 P5 F4 88.3(4) 3_665 3_665 ?
F6 P5 F4 90.3(4) 3_665 2_655 ?
F6 P5 F4 177.8(4) . 2_655 ?
F6 P5 F6 91.9(5) 3_665 2_655 ?
F6 P5 F6 91.9(4) . 2_655 ?
F6 P5 F6 91.9(4) 3_665 . ?
F7 P6 F10 90.0 . . ?
F7 P6 F12 90.0 . . ?
F8 P6 F7 90.0 . . ?
F8 P6 F9 90.0 . . ?
F8 P6 F10 180.0 . . ?
F8 P6 F11 90.0 . . ?
F8 P6 F12 90.0 . . ?
F9 P6 F7 179.97(6) . . ?
F9 P6 F10 90.0 . . ?
F9 P6 F11 90.0 . . ?
F9 P6 F12 90.0 . . ?
F11 P6 F7 90.0 . . ?
F11 P6 F10 90.0 . . ?
F11 P6 F12 180.0 . . ?
F12 P6 F10 90.0 . . ?
C1C O2 C1B 88(3) . . ?
C1A C1B O2 99(4) . . ?
C1D C1C O2 100(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT971_md681               
;
PROBLEM: Check Calcd Resid. Dens. 0.58Ang From Au2 4.0 eA-3
and related problems
RESPONSE: Au and Ag atoms are slightly disordered over proximate positions
which was not resolved
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