# Electronic Supplementary Material (ESI) 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_mo_mg_resp_ccl_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2244747'
loop_
_audit_author_name
_audit_author_address
'Moushakhi Ghosh'
;Doctoral Student
India
;
_audit_update_record             
;
2024-03-30 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-03-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H80 Cl2 Cu2 O4 P4'
_chemical_formula_sum            'C76 H80 Cl2 Cu2 O4 P4'
_chemical_formula_weight         1379.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.391(5)
_cell_length_b                   10.259(3)
_cell_length_c                   22.237(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.976(9)
_cell_angle_gamma                90
_cell_volume                     3737(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8301
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.880
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1257 before and 0.0710 after correction. The Ratio of minimum to maximum transmission is 0.8411. 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    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            156400
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.029
_diffrn_reflns_theta_min         2.487
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8585
_reflns_number_total             9187
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         9187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.099
_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)+(0.0621P)²+4.0911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1165
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C1(H1), C26(H26), C34(H34), C22(H22), C30(H30), C4(H4), C25(H25),
 C38(H38), C17(H17), C16(H16), C20(H20), C24(H24), C23(H23), C18(H18), C31(H31),
  C27(H27), C35(H35), C37(H37), C19(H19), C36(H36), C32(H32)
1.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.43646(2) 0.54613(2) 0.54791(2) 0.01527(7) Uani 1 1 d . . . . .
O1 O 0.54888(8) 0.55025(13) 0.68084(6) 0.0188(3) Uani 1 1 d . . . . .
P2 P 0.68060(3) 0.35735(4) 0.48321(2) 0.01505(10) Uani 1 1 d . . . . .
Cl1 Cl 0.54141(3) 0.65676(4) 0.49983(2) 0.01822(10) Uani 1 1 d . . . . .
P1 P 0.46406(3) 0.50383(4) 0.64549(2) 0.01425(10) Uani 1 1 d . . . . .
O2 O 0.74242(8) 0.42879(14) 0.53261(6) 0.0204(3) Uani 1 1 d . . . . .
C29 C 0.61363(12) 0.1111(2) 0.48673(9) 0.0225(4) Uani 1 1 d . . . . .
H29 H 0.578492 0.141938 0.454980 0.027 Uiso 1 1 calc R . . . .
C28 C 0.67065(12) 0.19503(18) 0.51391(8) 0.0186(3) Uani 1 1 d . . . . .
C6 C 0.72027(11) 0.50166(18) 0.58163(8) 0.0170(3) Uani 1 1 d . . . . .
C1 C 0.64474(11) 0.48600(18) 0.60659(8) 0.0159(3) Uani 1 1 d . . . . .
H1 H 0.606518 0.425492 0.589722 0.019 Uiso 1 1 calc R . . . .
C5 C 0.77839(12) 0.5886(2) 0.60610(9) 0.0210(4) Uani 1 1 d . . . . .
C2 C 0.62535(11) 0.55942(17) 0.65646(8) 0.0153(3) Uani 1 1 d . . . . .
C33 C 0.75746(11) 0.3355(2) 0.42694(9) 0.0199(4) Uani 1 1 d . . . . .
C21 C 0.46181(11) 0.33203(18) 0.66409(8) 0.0174(3) Uani 1 1 d . . . . .
C26 C 0.40101(12) 0.2535(2) 0.63775(9) 0.0218(4) Uani 1 1 d . . . . .
H26 H 0.360501 0.290876 0.611474 0.026 Uiso 1 1 calc R . . . .
C3 C 0.68182(12) 0.64220(18) 0.68529(8) 0.0179(3) Uani 1 1 d . . . . .
C34 C 0.77297(13) 0.4405(2) 0.38953(10) 0.0261(4) Uani 1 1 d . . . . .
H34 H 0.742615 0.518821 0.393334 0.031 Uiso 1 1 calc R . . . .
C22 C 0.52183(13) 0.2759(2) 0.70139(10) 0.0247(4) Uani 1 1 d . . . . .
H22 H 0.563492 0.328669 0.719471 0.030 Uiso 1 1 calc R . . . .
C15 C 0.39636(11) 0.57833(19) 0.69833(8) 0.0179(3) Uani 1 1 d . . . . .
C30 C 0.60784(14) -0.0172(2) 0.50569(10) 0.0274(4) Uani 1 1 d . . . . .
H30 H 0.569377 -0.074309 0.486594 0.033 Uiso 1 1 calc R . . . .
C11 C 0.66325(13) 0.7174(2) 0.74275(9) 0.0225(4) Uani 1 1 d . . . . .
C4 C 0.75666(12) 0.6533(2) 0.65805(9) 0.0218(4) Uani 1 1 d . . . . .
H4 H 0.796108 0.709724 0.676474 0.026 Uiso 1 1 calc R . . . .
C25 C 0.39965(14) 0.1206(2) 0.64994(11) 0.0290(5) Uani 1 1 d . . . . .
H25 H 0.357434 0.067520 0.632765 0.035 Uiso 1 1 calc R . . . .
C38 C 0.80174(14) 0.2210(2) 0.42052(10) 0.0282(4) Uani 1 1 d . . . . .
H38 H 0.792103 0.148309 0.445768 0.034 Uiso 1 1 calc R . . . .
C17 C 0.32573(14) 0.7744(2) 0.72724(11) 0.0291(4) Uani 1 1 d . . . . .
H17 H 0.312266 0.863278 0.720069 0.035 Uiso 1 1 calc R . . . .
C16 C 0.37555(12) 0.7085(2) 0.68833(9) 0.0218(4) Uani 1 1 d . . . . .
H16 H 0.395793 0.752685 0.654382 0.026 Uiso 1 1 calc R . . . .
C20 C 0.36585(14) 0.5146(2) 0.74807(10) 0.0277(4) Uani 1 1 d . . . . .
H20 H 0.379337 0.425905 0.755573 0.033 Uiso 1 1 calc R . . . .
C24 C 0.45954(16) 0.0657(2) 0.68694(12) 0.0322(5) Uani 1 1 d . . . . .
H24 H 0.458616 -0.025201 0.695048 0.039 Uiso 1 1 calc R . . . .
C7 C 0.86092(13) 0.6128(3) 0.57728(11) 0.0321(5) Uani 1 1 d . . . . .
C23 C 0.52089(15) 0.1424(2) 0.71225(12) 0.0325(5) Uani 1 1 d . . . . .
H23 H 0.562538 0.103930 0.737148 0.039 Uiso 1 1 calc R . . . .
C18 C 0.29576(15) 0.7106(2) 0.77642(12) 0.0356(5) Uani 1 1 d . . . . .
H18 H 0.261567 0.755456 0.803162 0.043 Uiso 1 1 calc R . . . .
C31 C 0.65821(18) -0.0620(2) 0.55253(12) 0.0384(6) Uani 1 1 d . . . . .
H31 H 0.654472 -0.150011 0.565499 0.046 Uiso 1 1 calc R . . . .
C27 C 0.72034(17) 0.1498(2) 0.56106(11) 0.0350(5) Uani 1 1 d . . . . .
H27 H 0.758916 0.206493 0.580304 0.042 Uiso 1 1 calc R . . . .
C35 C 0.83227(15) 0.4322(3) 0.34676(11) 0.0354(5) Uani 1 1 d . . . . .
H35 H 0.843304 0.505153 0.322007 0.042 Uiso 1 1 calc R . . . .
C37 C 0.86057(15) 0.2138(3) 0.37658(12) 0.0390(6) Uani 1 1 d . . . . .
H37 H 0.890737 0.135576 0.371953 0.047 Uiso 1 1 calc R . . . .
C9 C 0.84704(19) 0.6630(3) 0.51291(12) 0.0478(7) Uani 1 1 d . . . . .
H9A H 0.818347 0.596444 0.488673 0.072 Uiso 1 1 calc GR . . . .
H9B H 0.899802 0.681959 0.495417 0.072 Uiso 1 1 calc GR . . . .
H9C H 0.814092 0.742660 0.513440 0.072 Uiso 1 1 calc GR . . . .
C13 C 0.63719(17) 0.6242(3) 0.79218(10) 0.0341(5) Uani 1 1 d . . . . .
H13A H 0.585989 0.581276 0.779587 0.051 Uiso 1 1 calc GR . . . .
H13B H 0.629183 0.673272 0.829319 0.051 Uiso 1 1 calc GR . . . .
H13C H 0.679699 0.558269 0.799311 0.051 Uiso 1 1 calc GR . . . .
C19 C 0.31555(17) 0.5812(3) 0.78675(12) 0.0373(6) Uani 1 1 d . . . . .
H19 H 0.294604 0.537486 0.820567 0.045 Uiso 1 1 calc R . . . .
C12 C 0.59584(16) 0.8172(2) 0.72937(11) 0.0346(5) Uani 1 1 d . . . . .
H12A H 0.612652 0.875819 0.697261 0.052 Uiso 1 1 calc GR . . . .
H12B H 0.586066 0.868038 0.765742 0.052 Uiso 1 1 calc GR . . . .
H12C H 0.545587 0.771897 0.716520 0.052 Uiso 1 1 calc GR . . . .
C14 C 0.73825(16) 0.7909(3) 0.76784(12) 0.0411(6) Uani 1 1 d . . . . .
H14A H 0.783277 0.729402 0.775062 0.062 Uiso 1 1 calc GR . . . .
H14B H 0.724994 0.833363 0.805756 0.062 Uiso 1 1 calc GR . . . .
H14C H 0.754492 0.856988 0.738769 0.062 Uiso 1 1 calc GR . . . .
C36 C 0.87516(15) 0.3180(3) 0.34024(12) 0.0407(6) Uani 1 1 d . . . . .
H36 H 0.915018 0.311569 0.310362 0.049 Uiso 1 1 calc R . . . .
C32 C 0.7136(2) 0.0210(3) 0.58024(14) 0.0492(8) Uani 1 1 d . . . . .
H32 H 0.747611 -0.009720 0.612696 0.059 Uiso 1 1 calc R . . . .
C8 C 0.91223(16) 0.4883(4) 0.57774(17) 0.0537(8) Uani 1 1 d . . . . .
H8A H 0.920073 0.457124 0.619194 0.080 Uiso 1 1 calc GR . . . .
H8B H 0.965464 0.506703 0.560868 0.080 Uiso 1 1 calc GR . . . .
H8C H 0.884029 0.421324 0.553460 0.080 Uiso 1 1 calc GR . . . .
C10 C 0.91003(17) 0.7187(4) 0.61158(14) 0.0535(9) Uani 1 1 d . . . . .
H10A H 0.876857 0.797822 0.614292 0.080 Uiso 1 1 calc GR . . . .
H10B H 0.959797 0.738263 0.590117 0.080 Uiso 1 1 calc GR . . . .
H10C H 0.924709 0.687454 0.652166 0.080 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P2 2.2471(8) 3_666 ?
Cu1 Cl1 2.3702(8) 3_666 ?
Cu1 Cl1 2.3490(7) . ?
Cu1 P1 2.2437(8) . ?
O1 P1 1.6439(15) . ?
O1 C2 1.386(2) . ?
P2 O2 1.6415(15) . ?
P2 C28 1.809(2) . ?
P2 C33 1.8199(19) . ?
P1 C21 1.811(2) . ?
P1 C15 1.8128(19) . ?
O2 C6 1.381(2) . ?
C29 C28 1.394(3) . ?
C29 C30 1.386(3) . ?
C28 C27 1.385(3) . ?
C6 C1 1.383(3) . ?
C6 C5 1.401(3) . ?
C1 C2 1.387(3) . ?
C5 C4 1.389(3) . ?
C5 C7 1.537(3) . ?
C2 C3 1.396(3) . ?
C33 C34 1.390(3) . ?
C33 C38 1.391(3) . ?
C21 C26 1.394(3) . ?
C21 C22 1.390(3) . ?
C26 C25 1.391(3) . ?
C3 C11 1.532(3) . ?
C3 C4 1.391(3) . ?
C34 C35 1.386(3) . ?
C22 C23 1.390(3) . ?
C15 C16 1.395(3) . ?
C15 C20 1.392(3) . ?
C30 C31 1.385(3) . ?
C11 C13 1.529(3) . ?
C11 C12 1.528(3) . ?
C11 C14 1.531(3) . ?
C25 C24 1.379(4) . ?
C38 C37 1.398(3) . ?
C17 C16 1.386(3) . ?
C17 C18 1.379(3) . ?
C20 C19 1.391(3) . ?
C24 C23 1.382(4) . ?
C7 C9 1.531(4) . ?
C7 C8 1.529(4) . ?
C7 C10 1.538(3) . ?
C18 C19 1.384(4) . ?
C31 C32 1.375(4) . ?
C27 C32 1.394(3) . ?
C35 C36 1.377(4) . ?
C37 C36 1.366(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 Cl1 106.14(3) 3_666 . ?
P2 Cu1 Cl1 113.04(2) 3_666 3_666 ?
Cl1 Cu1 Cl1 95.43(2) . 3_666 ?
P1 Cu1 P2 121.64(2) . 3_666 ?
P1 Cu1 Cl1 103.56(2) . 3_666 ?
P1 Cu1 Cl1 114.03(2) . . ?
C2 O1 P1 126.44(12) . . ?
O2 P2 Cu1 120.68(6) . 3_666 ?
O2 P2 C28 102.71(9) . . ?
O2 P2 C33 95.12(8) . . ?
C28 P2 Cu1 115.76(7) . 3_666 ?
C28 P2 C33 102.68(9) . . ?
C33 P2 Cu1 116.53(7) . 3_666 ?
Cu1 Cl1 Cu1 84.57(2) . 3_666 ?
O1 P1 Cu1 123.06(5) . . ?
O1 P1 C21 101.32(8) . . ?
O1 P1 C15 95.41(8) . . ?
C21 P1 Cu1 113.84(6) . . ?
C21 P1 C15 104.16(9) . . ?
C15 P1 Cu1 115.97(7) . . ?
C6 O2 P2 126.66(12) . . ?
C30 C29 C28 120.46(19) . . ?
C29 C28 P2 118.24(15) . . ?
C27 C28 P2 122.38(16) . . ?
C27 C28 C29 119.29(19) . . ?
O2 C6 C1 121.15(16) . . ?
O2 C6 C5 117.23(16) . . ?
C1 C6 C5 121.60(17) . . ?
C6 C1 C2 119.39(17) . . ?
C6 C5 C7 122.51(18) . . ?
C4 C5 C6 115.89(17) . . ?
C4 C5 C7 121.60(18) . . ?
O1 C2 C1 120.76(16) . . ?
O1 C2 C3 117.13(16) . . ?
C1 C2 C3 122.09(17) . . ?
C34 C33 P2 117.45(15) . . ?
C34 C33 C38 119.11(19) . . ?
C38 C33 P2 123.43(16) . . ?
C26 C21 P1 119.08(15) . . ?
C22 C21 P1 121.35(15) . . ?
C22 C21 C26 119.48(18) . . ?
C25 C26 C21 120.0(2) . . ?
C2 C3 C11 122.80(17) . . ?
C4 C3 C2 115.51(17) . . ?
C4 C3 C11 121.69(17) . . ?
C35 C34 C33 120.7(2) . . ?
C21 C22 C23 120.0(2) . . ?
C16 C15 P1 116.89(14) . . ?
C20 C15 P1 124.17(16) . . ?
C20 C15 C16 118.93(18) . . ?
C31 C30 C29 119.9(2) . . ?
C13 C11 C3 110.68(17) . . ?
C13 C11 C14 106.67(19) . . ?
C12 C11 C3 109.76(17) . . ?
C12 C11 C13 110.0(2) . . ?
C12 C11 C14 107.9(2) . . ?
C14 C11 C3 111.82(18) . . ?
C5 C4 C3 125.30(18) . . ?
C24 C25 C26 120.0(2) . . ?
C33 C38 C37 119.4(2) . . ?
C18 C17 C16 119.8(2) . . ?
C17 C16 C15 120.91(19) . . ?
C19 C20 C15 119.8(2) . . ?
C25 C24 C23 120.2(2) . . ?
C5 C7 C10 111.1(2) . . ?
C9 C7 C5 109.9(2) . . ?
C9 C7 C10 106.5(2) . . ?
C8 C7 C5 110.7(2) . . ?
C8 C7 C9 110.5(2) . . ?
C8 C7 C10 107.9(2) . . ?
C24 C23 C22 120.2(2) . . ?
C17 C18 C19 119.9(2) . . ?
C32 C31 C30 119.9(2) . . ?
C28 C27 C32 119.9(2) . . ?
C36 C35 C34 119.8(2) . . ?
C36 C37 C38 120.7(2) . . ?
C18 C19 C20 120.6(2) . . ?
C37 C36 C35 120.2(2) . . ?
C31 C32 C27 120.5(2) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 268.4 4.3 '1 CH2Cl2 '
2 0.500 0.500 0.000 268.4 4.3 '1 CH2Cl2'

_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_a1_a
_database_code_depnum_ccdc_archive 'CCDC 2244748'
loop_
_audit_author_name
_audit_author_address
'Moushakhi Ghosh'
;Doctoral Student
India
;
_audit_update_record             
;
2024-03-30 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-03-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H80 Br4 Cu4 O4 P4'
_chemical_formula_sum            'C76 H80 Br4 Cu4 O4 P4'
_chemical_formula_weight         1755.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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      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                   11.012(3)
_cell_length_b                   13.359(3)
_cell_length_c                   15.688(4)
_cell_angle_alpha                101.991(8)
_cell_angle_beta                 101.226(8)
_cell_angle_gamma                110.003(7)
_cell_volume                     2030.7(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.725
_shelx_estimated_absorpt_T_min   0.588
_exptl_absorpt_coefficient_mu    3.123
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0962 before and 0.0484 after correction. The Ratio of minimum to maximum transmission is 0.6599. 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    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            75600
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.454
_diffrn_reflns_theta_min         2.081
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7541
_reflns_number_total             10201
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.329
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         10201
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0611
_refine_ls_restrained_S_all      1.029
_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)+(0.0806P)²+8.7221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1754
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C33-C39 \\sim C40-C36 \\sim C37-C38
 with sigma of 0.02
2.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C14(H14), C32(H32), C2(H2), C28(H28), C31(H31), C30(H30), C4(H4),
 C3(H3), C29(H29), C8(H8), C12(H12), C6(H6), C11(H11), C10(H10), C9(H9), C5(H5),
  C36(H36), C38(H38), C39(H39), C37(H37), C40(H40)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C20(H20A,H20B,H20C), C26(H26A,H26B,H26C), C25(H25A,H25B,
 H25C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.45302(5) 0.59641(4) 0.42465(3) 0.02889(13) Uani 1 1 d . . . . .
P1 P 0.75397(12) 0.68976(11) 0.30427(9) 0.0295(3) Uani 1 1 d . . . . .
Br2 Br 0.81197(5) 0.65578(6) 0.55584(4) 0.04817(18) Uani 1 1 d . . . . .
P2 P 0.43691(13) 0.28321(10) 0.30273(8) 0.0254(3) Uani 1 1 d . . . . .
Cu2 Cu 0.40658(6) 0.39862(5) 0.40903(4) 0.03251(16) Uani 1 1 d . . . . .
Cu1 Cu 0.67871(6) 0.64509(6) 0.41416(4) 0.03400(16) Uani 1 1 d . . . . .
O2 O 0.3742(3) 0.2789(3) 0.1972(2) 0.0284(7) Uani 1 1 d . . . . .
O1 O 0.6480(3) 0.6475(3) 0.2018(2) 0.0342(8) Uani 1 1 d . . . . .
C18 C 0.4125(4) 0.5678(4) 0.1190(3) 0.0235(9) Uani 1 1 d . . . . .
C17 C 0.2911(4) 0.4743(4) 0.0927(3) 0.0253(9) Uani 1 1 d . . . . .
H17 H 0.214991 0.477479 0.054490 0.030 Uiso 1 1 calc R . . . .
C15 C 0.3849(5) 0.3752(4) 0.1739(3) 0.0242(9) Uani 1 1 d . . . . .
C27 C 0.8881(5) 0.6480(4) 0.2822(4) 0.0316(11) Uani 1 1 d . . . . .
C1 C 0.6081(5) 0.2986(4) 0.3053(3) 0.0298(10) Uani 1 1 d . . . . .
C14 C 0.5094(4) 0.4647(4) 0.2011(3) 0.0271(10) Uani 1 1 d . . . . .
H14 H 0.585929 0.460573 0.237879 0.033 Uiso 1 1 calc R . . . .
C16 C 0.2708(4) 0.3768(4) 0.1171(3) 0.0237(9) Uani 1 1 d . . . . .
C13 C 0.5228(4) 0.5602(4) 0.1751(3) 0.0261(10) Uani 1 1 d . . . . .
C23 C 0.4247(5) 0.6729(4) 0.0898(3) 0.0293(10) Uani 1 1 d . . . . .
C19 C 0.1324(5) 0.2791(4) 0.0869(3) 0.0292(10) Uani 1 1 d . . . . .
C32 C 0.8958(6) 0.6085(5) 0.1961(4) 0.0391(12) Uani 1 1 d . . . . .
H32 H 0.827131 0.599634 0.144452 0.047 Uiso 1 1 calc R . . . .
C2 C 0.7095(6) 0.3531(6) 0.3848(4) 0.0483(15) Uani 1 1 d . . . . .
H2 H 0.689544 0.379967 0.439142 0.058 Uiso 1 1 calc R . . . .
C28 C 0.9906(5) 0.6605(5) 0.3575(4) 0.0404(13) Uani 1 1 d . . . . .
H28 H 0.986604 0.688019 0.417401 0.048 Uiso 1 1 calc R . . . .
C31 C 1.0034(6) 0.5816(5) 0.1846(4) 0.0441(13) Uani 1 1 d . . . . .
H31 H 1.008490 0.554727 0.124935 0.053 Uiso 1 1 calc R . . . .
C30 C 1.1032(6) 0.5936(5) 0.2588(4) 0.0445(14) Uani 1 1 d . . . . .
H30 H 1.176332 0.574434 0.250097 0.053 Uiso 1 1 calc R . . . .
C4 C 0.8725(7) 0.3342(7) 0.3110(5) 0.0562(18) Uani 1 1 d . . . . .
H4 H 0.962547 0.342855 0.313670 0.067 Uiso 1 1 calc R . . . .
C24 C 0.2889(6) 0.6590(5) 0.0281(4) 0.0435(14) Uani 1 1 d . . . . .
H24A H 0.264783 0.601504 -0.029734 0.065 Uiso 1 1 calc GR . . . .
H24B H 0.297181 0.729976 0.016388 0.065 Uiso 1 1 calc GR . . . .
H24C H 0.218482 0.636754 0.058389 0.065 Uiso 1 1 calc GR . . . .
C7 C 0.3481(6) 0.1354(4) 0.2882(4) 0.0374(12) Uani 1 1 d . . . . .
C3 C 0.8418(6) 0.3698(7) 0.3869(5) 0.0556(18) Uani 1 1 d . . . . .
H3 H 0.911406 0.406850 0.442963 0.067 Uiso 1 1 calc R . . . .
C20 C 0.0244(5) 0.3049(5) 0.0302(5) 0.0459(15) Uani 1 1 d . . . . .
H20A H 0.020408 0.372865 0.065358 0.069 Uiso 1 1 calc GR . . . .
H20B H -0.063376 0.242447 0.014295 0.069 Uiso 1 1 calc GR . . . .
H20C H 0.046763 0.315856 -0.025595 0.069 Uiso 1 1 calc GR . . . .
C29 C 1.0974(6) 0.6330(6) 0.3450(4) 0.0472(15) Uani 1 1 d . . . . .
H29 H 1.166585 0.641440 0.396126 0.057 Uiso 1 1 calc R . . . .
C26 C 0.5287(6) 0.6967(5) 0.0370(4) 0.0413(13) Uani 1 1 d . . . . .
H26A H 0.617847 0.713133 0.076898 0.062 Uiso 1 1 calc GR . . . .
H26B H 0.531393 0.761085 0.015499 0.062 Uiso 1 1 calc GR . . . .
H26C H 0.503597 0.631383 -0.015248 0.062 Uiso 1 1 calc GR . . . .
C25 C 0.4631(7) 0.7718(5) 0.1748(4) 0.0459(14) Uani 1 1 d . . . . .
H25A H 0.396150 0.753223 0.208304 0.069 Uiso 1 1 calc GR . . . .
H25B H 0.465134 0.837878 0.156233 0.069 Uiso 1 1 calc GR . . . .
H25C H 0.552354 0.787291 0.214038 0.069 Uiso 1 1 calc GR . . . .
C22 C 0.0885(6) 0.2566(5) 0.1704(4) 0.0437(14) Uani 1 1 d . . . . .
H22A H 0.147916 0.228313 0.203593 0.065 Uiso 1 1 calc GR . . . .
H22B H -0.004764 0.201069 0.150647 0.065 Uiso 1 1 calc GR . . . .
H22C H 0.094233 0.326065 0.210337 0.065 Uiso 1 1 calc GR . . . .
C8 C 0.3123(9) 0.1040(5) 0.3609(5) 0.066(2) Uani 1 1 d . . . . .
H8 H 0.330534 0.159170 0.416219 0.080 Uiso 1 1 calc R . . . .
C21 C 0.1372(6) 0.1740(5) 0.0283(4) 0.0413(13) Uani 1 1 d . . . . .
H21A H 0.164600 0.189185 -0.025069 0.062 Uiso 1 1 calc GR . . . .
H21B H 0.047539 0.112993 0.008391 0.062 Uiso 1 1 calc GR . . . .
H21C H 0.202405 0.152825 0.064123 0.062 Uiso 1 1 calc GR . . . .
C33 C 0.8238(6) 0.8373(5) 0.3186(5) 0.0558(19) Uani 1 1 d D . . . .
C12 C 0.3155(8) 0.0529(5) 0.2069(5) 0.0537(17) Uani 1 1 d . . . . .
H12 H 0.339326 0.072987 0.155972 0.064 Uiso 1 1 calc R . . . .
C6 C 0.6424(8) 0.2663(10) 0.2282(5) 0.095(4) Uani 1 1 d . . . . .
H6 H 0.573985 0.229561 0.171592 0.115 Uiso 1 1 calc R . . . .
C11 C 0.2482(9) -0.0589(6) 0.2001(6) 0.070(2) Uani 1 1 d . . . . .
H11 H 0.223990 -0.114581 0.143915 0.084 Uiso 1 1 calc R . . . .
C10 C 0.2169(10) -0.0889(6) 0.2729(6) 0.077(3) Uani 1 1 d . . . . .
H10 H 0.172497 -0.165533 0.268032 0.092 Uiso 1 1 calc R . . . .
C9 C 0.2492(12) -0.0089(7) 0.3533(7) 0.096(4) Uani 1 1 d . . . . .
H9 H 0.228565 -0.030307 0.404551 0.116 Uiso 1 1 calc R . . . .
C5 C 0.7754(9) 0.2861(11) 0.2311(5) 0.100(4) Uani 1 1 d . . . . .
H5 H 0.797919 0.265687 0.176430 0.119 Uiso 1 1 calc R . . . .
C36 C 0.9172(18) 1.0639(10) 0.3360(14) 0.192(11) Uani 1 1 d D . . . .
H36 H 0.949219 1.141548 0.342375 0.231 Uiso 1 1 calc R . . A .
C38 C 0.8699(12) 0.8837(8) 0.2556(11) 0.129(5) Uani 1 1 d D . . . .
H38 H 0.868511 0.836289 0.200821 0.155 Uiso 1 1 calc R . . . .
C39 C 0.824(2) 0.9067(10) 0.3906(10) 0.182(9) Uani 1 1 d D . . B 1
H39 H 0.793143 0.879842 0.437401 0.218 Uiso 1 1 calc R . . B 1
C37 C 0.9181(12) 0.9963(10) 0.2688(16) 0.173(9) Uani 1 1 d D . . . .
H37 H 0.954193 1.024222 0.224168 0.208 Uiso 1 1 calc R . . . .
C40 C 0.869(3) 1.0226(12) 0.3991(14) 0.301(18) Uani 1 1 d D . . B 1
H40 H 0.865121 1.071943 0.450651 0.361 Uiso 1 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
Br1 Cu2 2.4619(10) . ?
Br1 Cu2 2.7368(10) 2_666 ?
Br1 Cu1 2.3927(10) . ?
P1 Cu1 2.1587(15) . ?
P1 O1 1.645(4) . ?
P1 C27 1.815(5) . ?
P1 C33 1.800(6) . ?
Br2 Cu2 2.4719(10) 2_666 ?
Br2 Cu1 2.3599(10) . ?
P2 Cu2 2.1842(14) . ?
P2 O2 1.646(3) . ?
P2 C1 1.816(5) . ?
P2 C7 1.820(5) . ?
O2 C15 1.383(6) . ?
O1 C13 1.381(6) . ?
C18 C17 1.395(6) . ?
C18 C13 1.402(6) . ?
C18 C23 1.536(7) . ?
C17 C16 1.390(7) . ?
C15 C14 1.389(6) . ?
C15 C16 1.401(6) . ?
C27 C32 1.375(8) . ?
C27 C28 1.402(7) . ?
C1 C2 1.362(7) . ?
C1 C6 1.366(8) . ?
C14 C13 1.388(7) . ?
C16 C19 1.534(6) . ?
C23 C24 1.543(7) . ?
C23 C26 1.525(7) . ?
C23 C25 1.540(8) . ?
C19 C20 1.524(7) . ?
C19 C22 1.533(7) . ?
C19 C21 1.533(8) . ?
C32 C31 1.383(8) . ?
C2 C3 1.390(8) . ?
C28 C29 1.383(8) . ?
C31 C30 1.375(9) . ?
C30 C29 1.368(9) . ?
C4 C3 1.337(9) . ?
C4 C5 1.342(10) . ?
C7 C8 1.374(9) . ?
C7 C12 1.392(8) . ?
C8 C9 1.396(10) . ?
C33 C38 1.360(14) . ?
C33 C39 1.305(13) . ?
C12 C11 1.392(10) . ?
C6 C5 1.386(10) . ?
C11 C10 1.354(12) . ?
C10 C9 1.366(12) . ?
C36 C37 1.24(3) . ?
C36 C40 1.340(17) . ?
C38 C37 1.367(12) . ?
C39 C40 1.423(19) . ?

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
Cu2 Br1 Cu2 76.50(3) . 2_666 ?
Cu1 Br1 Cu2 76.83(3) . 2_666 ?
Cu1 Br1 Cu2 95.30(3) . . ?
O1 P1 Cu1 119.14(14) . . ?
O1 P1 C27 102.3(2) . . ?
O1 P1 C33 98.9(3) . . ?
C27 P1 Cu1 116.33(17) . . ?
C33 P1 Cu1 114.5(3) . . ?
C33 P1 C27 103.0(3) . . ?
Cu1 Br2 Cu2 82.86(3) . 2_666 ?
O2 P2 Cu2 116.33(13) . . ?
O2 P2 C1 101.8(2) . . ?
O2 P2 C7 96.7(2) . . ?
C1 P2 Cu2 118.76(17) . . ?
C1 P2 C7 104.0(3) . . ?
C7 P2 Cu2 116.1(2) . . ?
Br1 Cu2 Br1 103.50(3) . 2_666 ?
Br1 Cu2 Br2 98.68(3) . 2_666 ?
Br2 Cu2 Br1 93.81(3) 2_666 2_666 ?
P2 Cu2 Br1 126.52(5) . . ?
P2 Cu2 Br1 108.92(4) . 2_666 ?
P2 Cu2 Br2 119.77(5) . 2_666 ?
P1 Cu1 Br1 127.63(5) . . ?
P1 Cu1 Br2 125.54(5) . . ?
Br2 Cu1 Br1 106.48(3) . . ?
C15 O2 P2 121.3(3) . . ?
C13 O1 P1 123.2(3) . . ?
C17 C18 C13 115.5(4) . . ?
C17 C18 C23 122.5(4) . . ?
C13 C18 C23 122.0(4) . . ?
C16 C17 C18 126.2(4) . . ?
O2 C15 C14 119.9(4) . . ?
O2 C15 C16 118.6(4) . . ?
C14 C15 C16 121.3(4) . . ?
C32 C27 P1 123.3(4) . . ?
C32 C27 C28 119.0(5) . . ?
C28 C27 P1 117.6(4) . . ?
C2 C1 P2 119.8(4) . . ?
C2 C1 C6 117.7(5) . . ?
C6 C1 P2 122.2(4) . . ?
C13 C14 C15 120.5(4) . . ?
C17 C16 C15 115.4(4) . . ?
C17 C16 C19 122.6(4) . . ?
C15 C16 C19 122.0(4) . . ?
O1 C13 C18 119.3(4) . . ?
O1 C13 C14 119.5(4) . . ?
C14 C13 C18 121.1(4) . . ?
C18 C23 C24 111.4(4) . . ?
C18 C23 C25 109.2(4) . . ?
C26 C23 C18 110.3(4) . . ?
C26 C23 C24 108.0(5) . . ?
C26 C23 C25 111.3(5) . . ?
C25 C23 C24 106.6(5) . . ?
C20 C19 C16 111.4(4) . . ?
C20 C19 C22 107.1(5) . . ?
C20 C19 C21 107.5(5) . . ?
C22 C19 C16 110.1(4) . . ?
C22 C19 C21 110.2(5) . . ?
C21 C19 C16 110.5(4) . . ?
C27 C32 C31 120.1(5) . . ?
C1 C2 C3 120.4(6) . . ?
C29 C28 C27 120.3(5) . . ?
C30 C31 C32 120.6(6) . . ?
C29 C30 C31 120.2(6) . . ?
C3 C4 C5 119.7(6) . . ?
C8 C7 P2 118.5(5) . . ?
C8 C7 C12 118.7(6) . . ?
C12 C7 P2 122.8(5) . . ?
C4 C3 C2 120.8(6) . . ?
C30 C29 C28 119.8(5) . . ?
C7 C8 C9 120.0(7) . . ?
C38 C33 P1 124.4(7) . . ?
C39 C33 P1 119.6(8) . . ?
C39 C33 C38 115.7(10) . . ?
C7 C12 C11 120.2(7) . . ?
C1 C6 C5 121.1(6) . . ?
C10 C11 C12 120.6(7) . . ?
C11 C10 C9 119.8(7) . . ?
C10 C9 C8 120.6(8) . . ?
C4 C5 C6 120.1(6) . . ?
C37 C36 C40 117.1(12) . . ?
C33 C38 C37 122.1(15) . . ?
C33 C39 C40 119.9(13) . . ?
C36 C37 C38 123.4(18) . . ?
C36 C40 C39 121.6(13) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 1.000 -0.443 320.9 158.3 '1 CH2Cl2'

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT213_a1_a                
;
PROBLEM: Atom C37             has ADP max/min Ratio .....        4.2 prolat
RESPONSE: It is due to disorder of phenyl ring
;
_vrf_PLAT220_a1_a                
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: It is due to disorder of phenyl ring
;
_vrf_PLAT241_a1_a                
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C40 Check 
RESPONSE: It is due to disorder of phenyl ring
;
_vrf_PLAT242_a1_a                
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C33 Check 
RESPONSE: It is due to disorder of phenyl ring
;
# start Validation Reply Form
_vrf_PLAT331_a1_a                
;
PROBLEM: Small Aver Phenyl C-C Dist C33      --C39      .       1.35 Ang.  
RESPONSE: It is due to disorder of phenyl ring
;
####################################################################### 
# 
# 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_mo_mg_resp_cui_solve_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2244749'
loop_
_audit_author_name
_audit_author_address
'Moushakhi Ghosh'
;Doctoral Student
India
;
_audit_update_record             
;
2024-03-30 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-03-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H80 Cu4 I4 O4 P4, 2(C H2 Cl2)'
_chemical_formula_sum            'C78 H84 Cl4 Cu4 I4 O4 P4'
_chemical_formula_weight         2112.89
_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'
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'
I I -0.4742 1.8119 '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      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                   11.0314(18)
_cell_length_b                   13.720(2)
_cell_length_c                   15.256(2)
_cell_angle_alpha                102.657(4)
_cell_angle_beta                 101.013(5)
_cell_angle_gamma                91.511(5)
_cell_volume                     2205.7(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8877
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.747
_shelx_estimated_absorpt_T_min   0.448
_exptl_absorpt_coefficient_mu    2.587
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0958 before and 0.0622 after correction. The Ratio of minimum to maximum transmission is 0.7991. 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    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            94097
_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         28.404
_diffrn_reflns_theta_min         2.292
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8717
_reflns_number_total             11045
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.513
_refine_diff_density_min         -1.436
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         11045
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.031
_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)+(0.0273P)²+6.2416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0822
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B)
1.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C28(H28), C15(H15), C12(H12), C32(H32), C8(H8), C33(H33), C11(H11),
 C30(H30), C29(H29), C10(H10), C34(H34), C31(H31), C9(H9), C6(H6), C2(H2),
 C35(H35), C37(H37), C5(H5), C3(H3), C4(H4), C36(H36)
1.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C20(H20A,H20B,
 H20C), C22(H22A,H22B,H22C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.37234(2) 0.42354(2) 0.37652(2) 0.02057(6) Uani 1 1 d . . . . .
I2 I 0.70795(2) 0.29778(2) 0.47882(2) 0.02546(6) Uani 1 1 d . . . . .
Cu2 Cu 0.57810(4) 0.35745(3) 0.34855(3) 0.02282(10) Uani 1 1 d . . . . .
Cu1 Cu 0.47651(4) 0.60527(3) 0.46232(3) 0.02599(10) Uani 1 1 d . . . . .
P1 P 0.58529(8) 0.68837(6) 0.38986(6) 0.01684(17) Uani 1 1 d . . . . .
P2 P 0.63319(8) 0.31635(6) 0.21497(6) 0.01704(17) Uani 1 1 d . . . . .
O1 O 0.5211(2) 0.69287(16) 0.28408(15) 0.0184(5) Uani 1 1 d . . . . .
O2 O 0.5537(2) 0.35422(16) 0.12765(15) 0.0179(5) Uani 1 1 d . . . . .
C38 C 0.7410(3) 0.6533(3) 0.3809(2) 0.0220(7) Uani 1 1 d . . . . .
C18 C 0.5334(3) 0.5230(2) 0.2058(2) 0.0166(6) Uani 1 1 d . . . . .
H18 H 0.614999 0.524512 0.240527 0.020 Uiso 1 1 calc R . . . .
C17 C 0.4662(3) 0.6066(2) 0.2202(2) 0.0161(6) Uani 1 1 d . . . . .
C16 C 0.3473(3) 0.6085(2) 0.1683(2) 0.0152(6) Uani 1 1 d . . . . .
C13 C 0.4828(3) 0.4370(2) 0.1413(2) 0.0160(6) Uani 1 1 d . . . . .
C28 C 0.6130(4) 0.8926(3) 0.3855(3) 0.0307(8) Uani 1 1 d . . . . .
H28 H 0.594159 0.872225 0.320476 0.037 Uiso 1 1 calc R . . . .
C7 C 0.7917(3) 0.3456(2) 0.2077(2) 0.0201(7) Uani 1 1 d . . . . .
C14 C 0.3644(3) 0.4326(2) 0.0873(2) 0.0149(6) Uani 1 1 d . . . . .
C15 C 0.3019(3) 0.5202(2) 0.1035(2) 0.0167(6) Uani 1 1 d . . . . .
H15 H 0.221406 0.519416 0.067350 0.020 Uiso 1 1 calc R . . . .
C23 C 0.2722(3) 0.7018(2) 0.1788(2) 0.0174(6) Uani 1 1 d . . . . .
C19 C 0.3065(3) 0.3386(2) 0.0144(2) 0.0175(6) Uani 1 1 d . . . . .
C27 C 0.6117(3) 0.8218(2) 0.4384(2) 0.0212(7) Uani 1 1 d . . . . .
C12 C 0.8217(3) 0.4031(3) 0.1493(2) 0.0240(7) Uani 1 1 d . . . . .
H12 H 0.757957 0.427768 0.110400 0.029 Uiso 1 1 calc R . . . .
C32 C 0.6392(4) 0.8525(3) 0.5334(3) 0.0322(9) Uani 1 1 d . . . . .
H32 H 0.637962 0.804608 0.569775 0.039 Uiso 1 1 calc R . . . .
C21 C 0.2951(4) 0.2500(3) 0.0589(3) 0.0284(8) Uani 1 1 d . . . . .
H21A H 0.377871 0.232673 0.084577 0.043 Uiso 1 1 calc GR . . . .
H21B H 0.251593 0.192349 0.012600 0.043 Uiso 1 1 calc GR . . . .
H21C H 0.248408 0.268309 0.107966 0.043 Uiso 1 1 calc GR . . . .
C24 C 0.2559(4) 0.7369(3) 0.2778(2) 0.0294(8) Uani 1 1 d . . . . .
H24A H 0.220467 0.680982 0.297389 0.044 Uiso 1 1 calc GR . . . .
H24B H 0.200224 0.791495 0.281787 0.044 Uiso 1 1 calc GR . . . .
H24C H 0.336598 0.760769 0.317722 0.044 Uiso 1 1 calc GR . . . .
C8 C 0.8865(3) 0.3100(3) 0.2648(3) 0.0305(8) Uani 1 1 d . . . . .
H8 H 0.866944 0.270792 0.305060 0.037 Uiso 1 1 calc R . . . .
C1 C 0.6158(3) 0.1819(2) 0.1724(2) 0.0229(7) Uani 1 1 d . . . . .
C33 C 0.7854(4) 0.5717(3) 0.4141(3) 0.0304(8) Uani 1 1 d . . . . .
H33 H 0.735192 0.536311 0.442659 0.036 Uiso 1 1 calc R . . . .
C25 C 0.1425(3) 0.6809(3) 0.1185(3) 0.0280(8) Uani 1 1 d . . . . .
H25A H 0.148941 0.659983 0.054013 0.042 Uiso 1 1 calc GR . . . .
H25B H 0.097546 0.741805 0.127422 0.042 Uiso 1 1 calc GR . . . .
H25C H 0.097800 0.627463 0.135512 0.042 Uiso 1 1 calc GR . . . .
C11 C 0.9446(3) 0.4242(3) 0.1480(3) 0.0290(8) Uani 1 1 d . . . . .
H11 H 0.964746 0.463135 0.107653 0.035 Uiso 1 1 calc R . . . .
C30 C 0.6698(4) 1.0231(3) 0.5221(3) 0.0416(11) Uani 1 1 d . . . . .
H30 H 0.689865 1.091913 0.550556 0.050 Uiso 1 1 calc R . . . .
C20 C 0.3862(4) 0.3142(3) -0.0585(2) 0.0301(8) Uani 1 1 d . . . . .
H20A H 0.396167 0.372857 -0.084072 0.045 Uiso 1 1 calc GR . . . .
H20B H 0.345814 0.257738 -0.107568 0.045 Uiso 1 1 calc GR . . . .
H20C H 0.467740 0.296574 -0.030409 0.045 Uiso 1 1 calc GR . . . .
C29 C 0.6420(4) 0.9929(3) 0.4283(3) 0.0409(10) Uani 1 1 d . . . . .
H29 H 0.642585 1.041185 0.392204 0.049 Uiso 1 1 calc R . . . .
C10 C 1.0382(3) 0.3896(3) 0.2045(3) 0.0321(9) Uani 1 1 d . . . . .
H10 H 1.122388 0.405135 0.203603 0.038 Uiso 1 1 calc R . . . .
C22 C 0.1761(3) 0.3540(3) -0.0346(3) 0.0305(9) Uani 1 1 d . . . . .
H22A H 0.122706 0.369878 0.010420 0.046 Uiso 1 1 calc GR . . . .
H22B H 0.142080 0.292616 -0.080140 0.046 Uiso 1 1 calc GR . . . .
H22C H 0.179988 0.409364 -0.065270 0.046 Uiso 1 1 calc GR . . . .
C34 C 0.9024(4) 0.5416(4) 0.4059(3) 0.0423(11) Uani 1 1 d . . . . .
H34 H 0.931884 0.485388 0.428250 0.051 Uiso 1 1 calc R . . . .
Cl3 Cl 0.9838(4) 1.1021(3) 0.4064(4) 0.228(2) Uani 1 1 d . . . . .
C31 C 0.6687(4) 0.9535(3) 0.5754(3) 0.0409(10) Uani 1 1 d . . . . .
H31 H 0.687908 0.974548 0.640357 0.049 Uiso 1 1 calc R . . . .
C9 C 1.0086(4) 0.3320(3) 0.2625(3) 0.0358(9) Uani 1 1 d . . . . .
H9 H 1.072804 0.307436 0.301037 0.043 Uiso 1 1 calc R . . . .
C26 C 0.3390(4) 0.7853(3) 0.1498(3) 0.0312(9) Uani 1 1 d . . . . .
H26A H 0.422211 0.800921 0.188115 0.047 Uiso 1 1 calc GR . . . .
H26B H 0.292183 0.845292 0.157480 0.047 Uiso 1 1 calc GR . . . .
H26C H 0.345132 0.763059 0.085355 0.047 Uiso 1 1 calc GR . . . .
C6 C 0.6735(4) 0.1324(3) 0.1032(3) 0.0364(9) Uani 1 1 d . . . . .
H6 H 0.725058 0.169277 0.076868 0.044 Uiso 1 1 calc R . . . .
Cl4 Cl 0.8999(5) 0.9313(4) 0.2561(3) 0.258(3) Uani 1 1 d . . . . .
C2 C 0.5416(4) 0.1263(3) 0.2105(3) 0.0348(9) Uani 1 1 d . . . . .
H2 H 0.502575 0.159310 0.258082 0.042 Uiso 1 1 calc R . . . .
C35 C 0.9758(4) 0.5931(4) 0.3652(4) 0.0516(14) Uani 1 1 d . . . . .
H35 H 1.056783 0.573478 0.360782 0.062 Uiso 1 1 calc R . . . .
C37 C 0.8145(4) 0.7034(3) 0.3386(4) 0.0436(11) Uani 1 1 d . . . . .
H37 H 0.784663 0.758599 0.314686 0.052 Uiso 1 1 calc R . . . .
C5 C 0.6551(5) 0.0291(3) 0.0731(4) 0.0530(13) Uani 1 1 d . . . . .
H5 H 0.693860 -0.004727 0.025710 0.064 Uiso 1 1 calc R . . . .
C3 C 0.5242(5) 0.0234(3) 0.1797(4) 0.0492(12) Uani 1 1 d . . . . .
H3 H 0.472816 -0.014059 0.205676 0.059 Uiso 1 1 calc R . . . .
C4 C 0.5812(5) -0.0245(3) 0.1113(4) 0.0545(14) Uani 1 1 d . . . . .
H4 H 0.569502 -0.095276 0.090443 0.065 Uiso 1 1 calc R . . . .
C36 C 0.9319(4) 0.6732(4) 0.3310(4) 0.0620(16) Uani 1 1 d . . . . .
H36 H 0.982267 0.707916 0.301987 0.074 Uiso 1 1 calc R . . . .
C39 C 0.9723(10) 0.9680(8) 0.3753(11) 0.185(6) Uani 1 1 d . . . . .
H39A H 0.922046 0.940710 0.412832 0.222 Uiso 1 1 calc R . . . .
H39B H 1.055670 0.942324 0.385545 0.222 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu2 2.5428(6) . ?
I1 Cu1 2.6635(6) . ?
I1 Cu1 2.8063(6) 2_666 ?
I2 Cu2 2.5218(6) . ?
I2 Cu1 2.6520(6) 2_666 ?
Cu2 Cu1 2.9972(7) 2_666 ?
Cu2 P2 2.1973(10) . ?
Cu1 P1 2.2247(10) . ?
P1 O1 1.649(2) . ?
P1 C38 1.818(3) . ?
P1 C27 1.811(3) . ?
P2 O2 1.641(2) . ?
P2 C7 1.813(3) . ?
P2 C1 1.809(3) . ?
O1 C17 1.396(4) . ?
O2 C13 1.397(4) . ?
C38 C33 1.391(5) . ?
C38 C37 1.383(6) . ?
C18 C17 1.382(4) . ?
C18 C13 1.385(4) . ?
C17 C16 1.401(4) . ?
C16 C15 1.396(4) . ?
C16 C23 1.539(4) . ?
C13 C14 1.397(4) . ?
C28 C27 1.392(5) . ?
C28 C29 1.388(5) . ?
C7 C12 1.389(5) . ?
C7 C8 1.399(5) . ?
C14 C15 1.400(4) . ?
C14 C19 1.538(4) . ?
C23 C24 1.528(5) . ?
C23 C25 1.528(4) . ?
C23 C26 1.533(5) . ?
C19 C21 1.529(5) . ?
C19 C20 1.532(5) . ?
C19 C22 1.532(5) . ?
C27 C32 1.388(5) . ?
C12 C11 1.385(5) . ?
C32 C31 1.395(5) . ?
C8 C9 1.381(5) . ?
C1 C6 1.395(5) . ?
C1 C2 1.390(5) . ?
C33 C34 1.385(5) . ?
C11 C10 1.378(5) . ?
C30 C29 1.370(6) . ?
C30 C31 1.384(6) . ?
C10 C9 1.385(6) . ?
C34 C35 1.377(7) . ?
Cl3 C39 1.791(11) . ?
C6 C5 1.388(6) . ?
Cl4 C39 1.794(14) . ?
C2 C3 1.383(6) . ?
C35 C36 1.377(8) . ?
C37 C36 1.388(6) . ?
C5 C4 1.373(8) . ?
C3 C4 1.374(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
Cu2 I1 Cu1 92.654(18) . . ?
Cu2 I1 Cu1 67.951(17) . 2_666 ?
Cu1 I1 Cu1 75.554(18) . 2_666 ?
Cu2 I2 Cu1 70.753(18) . 2_666 ?
I1 Cu2 Cu1 60.207(14) . 2_666 ?
I2 Cu2 I1 115.91(2) . . ?
I2 Cu2 Cu1 56.655(16) . 2_666 ?
P2 Cu2 I1 126.00(3) . . ?
P2 Cu2 I2 116.55(3) . . ?
P2 Cu2 Cu1 172.98(3) . 2_666 ?
I1 Cu1 I1 104.447(18) . 2_666 ?
I1 Cu1 Cu2 51.843(15) 2_666 2_666 ?
I1 Cu1 Cu2 105.834(18) . 2_666 ?
I2 Cu1 I1 103.813(19) 2_666 . ?
I2 Cu1 I1 103.679(19) 2_666 2_666 ?
I2 Cu1 Cu2 52.592(13) 2_666 2_666 ?
P1 Cu1 I1 109.91(3) . 2_666 ?
P1 Cu1 I1 119.09(3) . . ?
P1 Cu1 I2 114.39(3) . 2_666 ?
P1 Cu1 Cu2 134.98(3) . 2_666 ?
O1 P1 Cu1 116.96(9) . . ?
O1 P1 C38 103.38(14) . . ?
O1 P1 C27 98.21(14) . . ?
C38 P1 Cu1 118.65(12) . . ?
C27 P1 Cu1 115.00(12) . . ?
C27 P1 C38 101.61(16) . . ?
O2 P2 Cu2 119.00(9) . . ?
O2 P2 C7 102.31(14) . . ?
O2 P2 C1 101.41(14) . . ?
C7 P2 Cu2 119.16(11) . . ?
C1 P2 Cu2 110.16(13) . . ?
C1 P2 C7 102.20(16) . . ?
C17 O1 P1 121.0(2) . . ?
C13 O2 P2 120.97(19) . . ?
C33 C38 P1 119.2(3) . . ?
C37 C38 P1 121.5(3) . . ?
C37 C38 C33 119.2(4) . . ?
C17 C18 C13 120.5(3) . . ?
O1 C17 C16 119.4(3) . . ?
C18 C17 O1 119.1(3) . . ?
C18 C17 C16 121.4(3) . . ?
C17 C16 C23 123.0(3) . . ?
C15 C16 C17 115.4(3) . . ?
C15 C16 C23 121.6(3) . . ?
C18 C13 O2 119.1(3) . . ?
C18 C13 C14 121.5(3) . . ?
C14 C13 O2 119.3(3) . . ?
C29 C28 C27 119.7(4) . . ?
C12 C7 P2 122.6(3) . . ?
C12 C7 C8 119.4(3) . . ?
C8 C7 P2 118.0(3) . . ?
C13 C14 C15 115.4(3) . . ?
C13 C14 C19 122.6(3) . . ?
C15 C14 C19 122.0(3) . . ?
C16 C15 C14 125.8(3) . . ?
C24 C23 C16 110.6(3) . . ?
C24 C23 C25 106.9(3) . . ?
C24 C23 C26 110.3(3) . . ?
C25 C23 C16 111.9(3) . . ?
C25 C23 C26 107.8(3) . . ?
C26 C23 C16 109.2(3) . . ?
C21 C19 C14 110.4(3) . . ?
C21 C19 C20 110.5(3) . . ?
C21 C19 C22 107.1(3) . . ?
C20 C19 C14 109.5(3) . . ?
C22 C19 C14 111.8(3) . . ?
C22 C19 C20 107.5(3) . . ?
C28 C27 P1 123.3(3) . . ?
C32 C27 P1 117.0(3) . . ?
C32 C27 C28 119.6(3) . . ?
C11 C12 C7 119.8(3) . . ?
C27 C32 C31 120.0(4) . . ?
C9 C8 C7 119.8(4) . . ?
C6 C1 P2 122.6(3) . . ?
C2 C1 P2 118.2(3) . . ?
C2 C1 C6 119.2(3) . . ?
C34 C33 C38 120.4(4) . . ?
C10 C11 C12 120.8(4) . . ?
C29 C30 C31 120.2(4) . . ?
C30 C29 C28 120.7(4) . . ?
C11 C10 C9 119.4(3) . . ?
C35 C34 C33 119.9(4) . . ?
C30 C31 C32 119.8(4) . . ?
C8 C9 C10 120.6(4) . . ?
C5 C6 C1 119.6(4) . . ?
C3 C2 C1 120.5(4) . . ?
C34 C35 C36 120.0(4) . . ?
C38 C37 C36 120.1(4) . . ?
C4 C5 C6 120.4(5) . . ?
C4 C3 C2 119.9(5) . . ?
C5 C4 C3 120.4(4) . . ?
C35 C36 C37 120.3(5) . . ?
Cl3 C39 Cl4 107.2(7) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 251.9 60.1 '1 CH2Cl2'

_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_mo_mg_resp_cuotf_solve_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2244750'
loop_
_audit_author_name
_audit_author_address
'Moushakhi Ghosh'
;Doctoral Student
India
;
_audit_update_record             
;
2024-03-30 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-03-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H80 Cu4 F12 O16 P4 S4, 2(C H2 Cl2)'
_chemical_formula_sum            'C82 H84 Cl4 Cu4 F12 O16 P4 S4'
_chemical_formula_weight         2201.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.262(4)
_cell_length_b                   18.863(5)
_cell_length_c                   17.852(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.047(7)
_cell_angle_gamma                90
_cell_volume                     4592(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9460
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.831
_exptl_absorpt_coefficient_mu    1.278
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            120882
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.159
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6283
_reflns_number_total             8073
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         8073
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.052
_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)+(0.0230P)²+6.7811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0760
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(H42C)=Sof(H42D)=Sof(Cl3)=1-FVAR(1)
 Sof(H42A)=Sof(H42B)=Sof(Cl2)=FVAR(1)
2.a Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C42(H42C,H42D)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C22(H22), C28(H28), C26(H26), C16(H16), C23(H23), C24(H24),
 C25(H25), C29(H29), C20(H20), C41(H41), C30(H30), C32(H32), C17(H17), C18(H18),
  C34(H34), C31(H31), C37(H37), C19(H19), C36(H36), C38(H38)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C12(H12A,H12B,
 H12C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.35913(3) 0.57281(2) 0.41918(2) 0.02288(10) Uani 1 1 d . . . . .
Cu2 Cu 0.66579(3) 0.58750(2) 0.37346(2) 0.02340(10) Uani 1 1 d . . . . .
S1 S 0.57545(5) 0.59416(4) 0.52694(4) 0.01875(16) Uani 1 1 d . . . . .
P1 P 0.32721(5) 0.61090(4) 0.30167(4) 0.01587(16) Uani 1 1 d . . . . .
S2 S 0.76462(6) 0.44529(4) 0.45398(4) 0.02120(17) Uani 1 1 d . . . . .
P2 P 0.70350(5) 0.66255(4) 0.29690(4) 0.01741(17) Uani 1 1 d . . . . .
Cl1 Cl 0.85470(9) 0.64588(7) 0.53159(8) 0.0791(4) Uani 1 1 d . . . . .
F1 F 0.56621(14) 0.66592(10) 0.64890(10) 0.0380(5) Uani 1 1 d . . . . .
O1 O 0.33404(13) 0.69583(9) 0.28460(10) 0.0163(4) Uani 1 1 d . . . . .
O3 O 0.47445(14) 0.57582(11) 0.51894(11) 0.0235(5) Uani 1 1 d . . . . .
O2 O 0.67042(13) 0.74404(10) 0.30783(11) 0.0177(4) Uani 1 1 d . . . . .
O6 O 0.68219(15) 0.48799(10) 0.40947(11) 0.0261(5) Uani 1 1 d . . . . .
O5 O 0.64641(14) 0.54646(10) 0.57546(11) 0.0233(5) Uani 1 1 d . . . . .
O4 O 0.59298(15) 0.61592(11) 0.45480(11) 0.0256(5) Uani 1 1 d . . . . .
F3 F 0.68305(15) 0.69752(10) 0.60407(12) 0.0424(5) Uani 1 1 d . . . . .
O8 O 0.75618(15) 0.42267(11) 0.52896(11) 0.0268(5) Uani 1 1 d . . . . .
F5 F 0.65895(16) 0.33576(10) 0.39071(12) 0.0488(5) Uani 1 1 d . . . . .
F2 F 0.53479(17) 0.72614(10) 0.54275(12) 0.0530(6) Uani 1 1 d . . . . .
O7 O 0.85923(15) 0.47015(11) 0.45445(12) 0.0312(5) Uani 1 1 d . . . . .
F6 F 0.81391(18) 0.31709(11) 0.43058(14) 0.0591(6) Uani 1 1 d . . . . .
F4 F 0.75066(18) 0.37672(12) 0.32527(11) 0.0568(6) Uani 1 1 d . . . . .
C6 C 0.41811(19) 0.73651(14) 0.31968(15) 0.0144(6) Uani 1 1 d . . . . .
C2 C 0.58708(19) 0.75963(14) 0.33077(15) 0.0150(6) Uani 1 1 d . . . . .
C1 C 0.5030(2) 0.72004(14) 0.30127(15) 0.0160(6) Uani 1 1 d . . . . .
H1 H 0.503572 0.680944 0.267862 0.019 Uiso 1 1 calc R . . . .
C5 C 0.4131(2) 0.79541(14) 0.36583(15) 0.0160(6) Uani 1 1 d . . . . .
C15 C 0.2008(2) 0.59745(14) 0.24447(16) 0.0167(6) Uani 1 1 d . . . . .
C11 C 0.6824(2) 0.86109(15) 0.41720(16) 0.0187(6) Uani 1 1 d . . . . .
C4 C 0.5011(2) 0.83267(14) 0.39472(16) 0.0174(6) Uani 1 1 d . . . . .
H4 H 0.500271 0.872369 0.427274 0.021 Uiso 1 1 calc R . . . .
C3 C 0.5896(2) 0.81724(14) 0.38042(15) 0.0163(6) Uani 1 1 d . . . . .
C21 C 0.3943(2) 0.56511(14) 0.24386(16) 0.0163(6) Uani 1 1 d . . . . .
C27 C 0.6598(2) 0.65050(15) 0.19101(16) 0.0194(6) Uani 1 1 d . . . . .
C22 C 0.4628(2) 0.51407(15) 0.28056(17) 0.0233(7) Uani 1 1 d . . . . .
H22 H 0.475415 0.505318 0.335025 0.028 Uiso 1 1 calc R . . . .
C28 C 0.5924(2) 0.69588(16) 0.14291(16) 0.0216(7) Uani 1 1 d . . . . .
H28 H 0.566589 0.734302 0.165083 0.026 Uiso 1 1 calc R . . . .
C7 C 0.3200(2) 0.81907(15) 0.38525(17) 0.0213(7) Uani 1 1 d . . . . .
C14 C 0.6647(2) 0.91776(15) 0.47298(17) 0.0238(7) Uani 1 1 d . . . . .
H14A H 0.612765 0.949987 0.444017 0.036 Uiso 1 1 calc GR . . . .
H14B H 0.725201 0.944653 0.495426 0.036 Uiso 1 1 calc GR . . . .
H14C H 0.644675 0.894905 0.515164 0.036 Uiso 1 1 calc GR . . . .
C26 C 0.3771(2) 0.57762(16) 0.16385(16) 0.0228(7) Uani 1 1 d . . . . .
H26 H 0.330185 0.612133 0.138123 0.027 Uiso 1 1 calc R . . . .
C33 C 0.8334(2) 0.67422(16) 0.31481(17) 0.0216(7) Uani 1 1 d . . . . .
C16 C 0.1451(2) 0.64735(17) 0.19413(18) 0.0288(8) Uani 1 1 d . . . . .
H16 H 0.173513 0.691514 0.187248 0.035 Uiso 1 1 calc R . . . .
C23 C 0.5126(2) 0.47594(17) 0.23783(18) 0.0290(7) Uani 1 1 d . . . . .
H23 H 0.558668 0.440651 0.262919 0.035 Uiso 1 1 calc R . . . .
C24 C 0.4955(2) 0.48919(17) 0.15880(18) 0.0288(7) Uani 1 1 d . . . . .
H24 H 0.530095 0.463300 0.129703 0.035 Uiso 1 1 calc R . . . .
C9 C 0.2367(2) 0.83240(17) 0.30989(18) 0.0297(8) Uani 1 1 d . . . . .
H9A H 0.258351 0.866615 0.277114 0.045 Uiso 1 1 calc GR . . . .
H9B H 0.179586 0.851378 0.323144 0.045 Uiso 1 1 calc GR . . . .
H9C H 0.218854 0.787732 0.281218 0.045 Uiso 1 1 calc GR . . . .
C40 C 0.5912(2) 0.67548(16) 0.58413(18) 0.0278(7) Uani 1 1 d . . . . .
C13 C 0.7649(2) 0.81270(16) 0.46521(18) 0.0275(7) Uani 1 1 d . . . . .
H13A H 0.743232 0.788508 0.505804 0.041 Uiso 1 1 calc GR . . . .
H13B H 0.823151 0.841283 0.489881 0.041 Uiso 1 1 calc GR . . . .
H13C H 0.780934 0.777433 0.430554 0.041 Uiso 1 1 calc GR . . . .
C25 C 0.4279(2) 0.54015(17) 0.12211(18) 0.0275(7) Uani 1 1 d . . . . .
H25 H 0.416381 0.549342 0.067844 0.033 Uiso 1 1 calc R . . . .
C29 C 0.5623(2) 0.68568(17) 0.06264(18) 0.0283(7) Uani 1 1 d . . . . .
H29 H 0.515461 0.716751 0.029859 0.034 Uiso 1 1 calc R . . . .
C20 C 0.1584(2) 0.53264(16) 0.25244(19) 0.0300(8) Uani 1 1 d . . . . .
H20 H 0.195659 0.497614 0.286671 0.036 Uiso 1 1 calc R . . . .
C12 C 0.7154(2) 0.89862(16) 0.35269(18) 0.0267(7) Uani 1 1 d . . . . .
H12A H 0.726237 0.863323 0.315793 0.040 Uiso 1 1 calc GR . . . .
H12B H 0.776574 0.924435 0.376448 0.040 Uiso 1 1 calc GR . . . .
H12C H 0.664536 0.932010 0.324740 0.040 Uiso 1 1 calc GR . . . .
C8 C 0.3349(2) 0.88871(17) 0.4321(2) 0.0312(8) Uani 1 1 d . . . . .
H8A H 0.387172 0.882470 0.481408 0.047 Uiso 1 1 calc GR . . . .
H8B H 0.273825 0.901575 0.443326 0.047 Uiso 1 1 calc GR . . . .
H8C H 0.353183 0.926465 0.401331 0.047 Uiso 1 1 calc GR . . . .
C39 C 0.7463(3) 0.36404(18) 0.39723(19) 0.0346(8) Uani 1 1 d . . . . .
C10 C 0.2896(2) 0.76241(17) 0.43505(19) 0.0302(8) Uani 1 1 d . . . . .
H10A H 0.276997 0.717623 0.405999 0.045 Uiso 1 1 calc GR . . . .
H10B H 0.229895 0.777695 0.447049 0.045 Uiso 1 1 calc GR . . . .
H10C H 0.342382 0.755663 0.483971 0.045 Uiso 1 1 calc GR . . . .
C41 C 0.8972(2) 0.62194(18) 0.35407(19) 0.0334(8) Uani 1 1 d . . . . .
H41 H 0.871926 0.580609 0.371672 0.040 Uiso 1 1 calc R . . . .
C30 C 0.6003(3) 0.63028(18) 0.03029(19) 0.0341(8) Uani 1 1 d . . . . .
H30 H 0.580350 0.623515 -0.024866 0.041 Uiso 1 1 calc R . . . .
C32 C 0.6970(2) 0.59448(17) 0.15809(19) 0.0303(8) Uani 1 1 d . . . . .
H32 H 0.743009 0.562751 0.190621 0.036 Uiso 1 1 calc R . . . .
C17 C 0.0480(2) 0.63349(18) 0.1535(2) 0.0369(9) Uani 1 1 d . . . . .
H17 H 0.009970 0.668429 0.119646 0.044 Uiso 1 1 calc R . . . .
C18 C 0.0069(2) 0.56961(18) 0.16215(19) 0.0337(8) Uani 1 1 d . . . . .
H18 H -0.059774 0.560359 0.134562 0.040 Uiso 1 1 calc R . . . .
C34 C 0.8718(2) 0.73435(19) 0.2897(2) 0.0390(9) Uani 1 1 d . . . . .
H34 H 0.829026 0.770433 0.261979 0.047 Uiso 1 1 calc R . . . .
C31 C 0.6669(3) 0.58507(18) 0.0777(2) 0.0378(9) Uani 1 1 d . . . . .
H31 H 0.692642 0.546850 0.055219 0.045 Uiso 1 1 calc R . . . .
C37 C 1.0337(3) 0.6891(2) 0.3441(2) 0.0463(10) Uani 1 1 d . . . . .
H37 H 1.102641 0.694418 0.354709 0.056 Uiso 1 1 calc R . . . .
C19 C 0.0619(2) 0.51907(18) 0.2106(2) 0.0378(9) Uani 1 1 d . . . . .
H19 H 0.033595 0.474347 0.215455 0.045 Uiso 1 1 calc R . . . .
C36 C 0.9970(2) 0.6293(2) 0.3678(2) 0.0437(9) Uani 1 1 d . . . . .
H36 H 1.040080 0.592761 0.393865 0.052 Uiso 1 1 calc R . . . .
C38 C 0.9718(3) 0.7417(2) 0.3049(2) 0.0509(11) Uani 1 1 d . . . . .
H38 H 0.997992 0.783133 0.288253 0.061 Uiso 1 1 calc R . . . .
C42 C 0.9353(4) 0.5867(2) 0.5875(2) 0.0696(14) Uani 1 1 d . . . . .
H42A H 0.988989 0.576798 0.564259 0.084 Uiso 0.51(3) 1 calc R . P A 1
H42B H 0.901703 0.541540 0.591661 0.084 Uiso 0.51(3) 1 calc R . P A 1
H42C H 0.896688 0.547844 0.601355 0.084 Uiso 0.49(3) 1 calc R . P A 2
H42D H 0.972963 0.565760 0.554384 0.084 Uiso 0.49(3) 1 calc R . P A 2
Cl2 Cl 0.983(2) 0.6271(6) 0.6822(5) 0.111(5) Uani 0.51(3) 1 d . . P A 1
Cl3 Cl 1.0168(4) 0.6155(4) 0.6714(5) 0.0567(19) Uani 0.49(3) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.1365(9) . ?
Cu1 O3 2.040(2) . ?
Cu1 O5 2.254(2) 3_666 ?
Cu1 O8 2.112(2) 3_666 ?
Cu2 P2 2.1430(9) . ?
Cu2 O6 1.976(2) . ?
Cu2 O4 2.088(2) . ?
S1 O3 1.447(2) . ?
S1 O5 1.439(2) . ?
S1 O4 1.442(2) . ?
S1 C40 1.820(3) . ?
P1 O1 1.639(2) . ?
P1 C15 1.811(3) . ?
P1 C21 1.818(3) . ?
S2 O6 1.454(2) . ?
S2 O8 1.443(2) . ?
S2 O7 1.426(2) . ?
S2 C39 1.813(3) . ?
P2 O2 1.636(2) . ?
P2 C27 1.823(3) . ?
P2 C33 1.798(3) . ?
Cl1 C42 1.700(4) . ?
F1 C40 1.318(3) . ?
O1 C6 1.406(3) . ?
O2 C2 1.397(3) . ?
F3 C40 1.320(4) . ?
F5 C39 1.329(4) . ?
F2 C40 1.326(4) . ?
F6 C39 1.316(4) . ?
F4 C39 1.326(4) . ?
C6 C1 1.380(4) . ?
C6 C5 1.397(4) . ?
C2 C1 1.379(4) . ?
C2 C3 1.396(4) . ?
C1 H1 0.9500 . ?
C5 C4 1.398(4) . ?
C5 C7 1.534(4) . ?
C15 C16 1.381(4) . ?
C15 C20 1.390(4) . ?
C11 C3 1.536(4) . ?
C11 C14 1.532(4) . ?
C11 C13 1.536(4) . ?
C11 C12 1.539(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.390(4) . ?
C21 C22 1.391(4) . ?
C21 C26 1.397(4) . ?
C27 C28 1.382(4) . ?
C27 C32 1.388(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(4) . ?
C7 C9 1.532(4) . ?
C7 C8 1.538(4) . ?
C7 C10 1.532(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C25 1.377(4) . ?
C33 C41 1.385(4) . ?
C33 C34 1.390(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C25 H25 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.380(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.384(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C36 1.379(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.369(5) . ?
C32 H32 0.9500 . ?
C32 C31 1.383(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.368(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.369(5) . ?
C34 H34 0.9500 . ?
C34 C38 1.379(5) . ?
C31 H31 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.362(5) . ?
C37 C38 1.377(5) . ?
C19 H19 0.9500 . ?
C36 H36 0.9500 . ?
C38 H38 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 H42C 0.9900 . ?
C42 H42D 0.9900 . ?
C42 Cl2 1.797(9) . ?
C42 Cl3 1.694(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 O5 112.17(5) . 3_666 ?
O3 Cu1 P1 137.13(6) . . ?
O3 Cu1 O5 91.15(8) . 3_666 ?
O3 Cu1 O8 98.52(8) . 3_666 ?
O8 Cu1 P1 116.59(6) 3_666 . ?
O8 Cu1 O5 88.87(8) 3_666 3_666 ?
O6 Cu2 P2 143.83(7) . . ?
O6 Cu2 O4 93.05(8) . . ?
O4 Cu2 P2 122.89(6) . . ?
O3 S1 C40 102.25(14) . . ?
O5 S1 O3 114.46(12) . . ?
O5 S1 O4 116.12(12) . . ?
O5 S1 C40 103.89(13) . . ?
O4 S1 O3 114.09(12) . . ?
O4 S1 C40 103.66(14) . . ?
O1 P1 Cu1 120.27(7) . . ?
O1 P1 C15 97.80(11) . . ?
O1 P1 C21 106.80(11) . . ?
C15 P1 Cu1 113.39(9) . . ?
C15 P1 C21 102.48(13) . . ?
C21 P1 Cu1 113.67(9) . . ?
O6 S2 C39 101.65(15) . . ?
O8 S2 O6 113.37(12) . . ?
O8 S2 C39 103.34(14) . . ?
O7 S2 O6 115.66(13) . . ?
O7 S2 O8 115.33(13) . . ?
O7 S2 C39 105.21(15) . . ?
O2 P2 Cu2 114.17(8) . . ?
O2 P2 C27 102.59(12) . . ?
O2 P2 C33 100.47(12) . . ?
C27 P2 Cu2 120.36(10) . . ?
C33 P2 Cu2 113.91(10) . . ?
C33 P2 C27 102.78(13) . . ?
C6 O1 P1 122.68(16) . . ?
S1 O3 Cu1 128.11(12) . . ?
C2 O2 P2 122.17(16) . . ?
S2 O6 Cu2 134.72(13) . . ?
S1 O5 Cu1 128.49(12) . 3_666 ?
S1 O4 Cu2 143.14(13) . . ?
S2 O8 Cu1 133.00(12) . 3_666 ?
C1 C6 O1 117.7(2) . . ?
C1 C6 C5 121.3(2) . . ?
C5 C6 O1 120.8(2) . . ?
C1 C2 O2 119.5(2) . . ?
C1 C2 C3 121.4(3) . . ?
C3 C2 O2 119.0(2) . . ?
C6 C1 H1 119.6 . . ?
C2 C1 C6 120.8(3) . . ?
C2 C1 H1 119.6 . . ?
C6 C5 C4 115.0(2) . . ?
C6 C5 C7 124.2(2) . . ?
C4 C5 C7 120.9(2) . . ?
C16 C15 P1 124.0(2) . . ?
C16 C15 C20 118.8(3) . . ?
C20 C15 P1 117.2(2) . . ?
C3 C11 C13 110.0(2) . . ?
C3 C11 C12 110.0(2) . . ?
C14 C11 C3 111.6(2) . . ?
C14 C11 C13 107.3(2) . . ?
C14 C11 C12 108.1(2) . . ?
C13 C11 C12 109.8(2) . . ?
C5 C4 H4 116.9 . . ?
C3 C4 C5 126.3(3) . . ?
C3 C4 H4 116.9 . . ?
C2 C3 C11 123.3(2) . . ?
C4 C3 C2 115.1(2) . . ?
C4 C3 C11 121.6(2) . . ?
C22 C21 P1 118.4(2) . . ?
C22 C21 C26 119.2(3) . . ?
C26 C21 P1 122.4(2) . . ?
C28 C27 P2 122.1(2) . . ?
C28 C27 C32 119.4(3) . . ?
C32 C27 P2 118.5(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(3) . . ?
C29 C28 H28 119.8 . . ?
C5 C7 C8 112.4(2) . . ?
C9 C7 C5 110.4(2) . . ?
C9 C7 C8 106.6(2) . . ?
C9 C7 C10 110.2(2) . . ?
C10 C7 C5 109.8(2) . . ?
C10 C7 C8 107.3(2) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.3(3) . . ?
C25 C26 H26 119.9 . . ?
C41 C33 P2 119.5(2) . . ?
C41 C33 C34 118.8(3) . . ?
C34 C33 P2 121.7(2) . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.5(3) . . ?
C17 C16 H16 119.8 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
F1 C40 S1 110.9(2) . . ?
F1 C40 F3 108.0(3) . . ?
F1 C40 F2 108.2(3) . . ?
F3 C40 S1 111.5(2) . . ?
F3 C40 F2 108.4(3) . . ?
F2 C40 S1 109.9(2) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.9(3) . . ?
C30 C29 H29 120.1 . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 120.1(3) . . ?
C19 C20 H20 120.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
F5 C39 S2 111.5(2) . . ?
F6 C39 S2 110.5(2) . . ?
F6 C39 F5 108.3(3) . . ?
F6 C39 F4 108.9(3) . . ?
F4 C39 S2 110.4(2) . . ?
F4 C39 F5 107.3(3) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C33 C41 H41 119.7 . . ?
C36 C41 C33 120.6(3) . . ?
C36 C41 H41 119.7 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C27 C32 H32 120.1 . . ?
C31 C32 C27 119.7(3) . . ?
C31 C32 H32 120.1 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.9(3) . . ?
C19 C18 H18 120.0 . . ?
C33 C34 H34 119.9 . . ?
C38 C34 C33 120.1(3) . . ?
C38 C34 H34 119.9 . . ?
C30 C31 C32 120.7(3) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.5(3) . . ?
C38 C37 H37 119.8 . . ?
C20 C19 H19 119.8 . . ?
C18 C19 C20 120.5(3) . . ?
C18 C19 H19 119.8 . . ?
C41 C36 H36 120.0 . . ?
C37 C36 C41 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
C34 C38 H38 120.0 . . ?
C37 C38 C34 120.0(3) . . ?
C37 C38 H38 120.0 . . ?
Cl1 C42 H42A 110.5 . . ?
Cl1 C42 H42B 110.5 . . ?
Cl1 C42 H42C 107.7 . . ?
Cl1 C42 H42D 107.7 . . ?
Cl1 C42 Cl2 106.0(8) . . ?
H42A C42 H42B 108.7 . . ?
H42C C42 H42D 107.1 . . ?
Cl2 C42 H42A 110.5 . . ?
Cl2 C42 H42B 110.5 . . ?
Cl3 C42 Cl1 118.6(4) . . ?
Cl3 C42 H42C 107.7 . . ?
Cl3 C42 H42D 107.7 . . ?

_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_q1_a
_database_code_depnum_ccdc_archive 'CCDC 2244758'
loop_
_audit_author_name
_audit_author_address
'Moushakhi Ghosh'
;Doctoral Student
India
;
_audit_update_record             
;
2024-03-30 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-03-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H79 Au2 O4 P4, 2(F6 Sb), 3(C H2 Cl2)'
_chemical_formula_sum            'C79 H85 Au2 Cl6 F12 O4 P4 Sb2'
_chemical_formula_weight         2300.48
_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'
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'
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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   22.657(4)
_cell_length_b                   25.548(4)
_cell_length_c                   29.827(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17265(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.671
_shelx_estimated_absorpt_T_min   0.544
_exptl_absorpt_coefficient_mu    4.340
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1145 before and 0.0261 after correction. The Ratio of minimum to maximum transmission is 0.7925. 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    1.770
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             8968
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1526
_diffrn_reflns_av_unetI/netI     0.1361
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            74303
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         2.258
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9480
_reflns_number_total             15600
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.740
_refine_diff_density_min         -1.475
_refine_diff_density_rms         0.203
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     984
_refine_ls_number_reflns         15600
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      1.048
_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)+(0.0274P)²+91.6333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1127
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
C56 \\sim C55 \\sim C013: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
C56 \\sim O4: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Uanis(C013) \\sim Ueq, Uanis(C55) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
2.a Secondary CH2 refined with riding coordinates:
 C72(H72A,H72B), C73(H73A,H73B), C71(H71A,H71B)
2.b Aromatic/amide H refined with riding coordinates:
 C55(H55), C54(H54), C70(H70), C12(H12), C40(H40), C11(H11), C2(H2), C76(H76),
 C44(H44), C77(H77), C51(H51), C43(H43), C46(H46), C42(H42), C69(H69), C8(H8),
 C67(H67), C32(H32), C28(H28), C68(H68), C10(H10), C34(H34), C66(H66), C78(H78),
  C41(H41), C80(H80), C50(H50), C22(H22), C48(H48), C9(H9), C37(H37), C36(H36),
 C47(H47), C6(H6), C29(H29), C4(H4), C5(H5), C31(H31), C1A(H1A), C30(H30),
 C35(H35), C38(H38), C81(H81)
2.c Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C26(H26A,H26B,H26C), C24(H24A,H24B,H24C), C62(H62A,
 H62B,H62C), C14(H14A,H14B,H14C), C25(H25A,H25B,H25C), C16(H16A,H16B,H16C),
 C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.37632(2) 0.28166(2) 0.60816(2) 0.01644(10) Uani 1 1 d . . . . .
Au2 Au 0.28814(2) 0.29590(2) 0.68732(2) 0.01683(10) Uani 1 1 d . . . . .
Sb1 Sb 0.56796(3) 0.59258(3) 0.64802(3) 0.0282(2) Uani 1 1 d . . . . .
Sb2 Sb 0.12386(4) 0.45337(3) 0.41160(3) 0.0437(2) Uani 1 1 d . . . . .
P4 P 0.32113(11) 0.22764(10) 0.73184(9) 0.0142(6) Uani 1 1 d . . . . .
P3 P 0.45732(11) 0.32992(10) 0.63354(9) 0.0152(6) Uani 1 1 d . . . . .
P2 P 0.32298(11) 0.23097(11) 0.55729(9) 0.0175(6) Uani 1 1 d . . . . .
P1 P 0.23897(11) 0.36624(11) 0.65541(9) 0.0175(6) Uani 1 1 d . . . . .
Cl6 Cl 0.66667(18) 0.43590(17) 0.65314(15) 0.0813(13) Uani 1 1 d . . . . .
Cl3 Cl 0.58240(16) 0.24564(19) 0.52767(14) 0.0837(14) Uani 1 1 d . . . . .
Cl4 Cl 0.50445(19) 0.25387(18) 0.45143(14) 0.0892(14) Uani 1 1 d . . . . .
Cl2 Cl 0.1395(2) 0.51189(19) 0.57615(17) 0.1129(18) Uani 1 1 d . . . . .
O3 O 0.4541(3) 0.3711(2) 0.6751(2) 0.0144(16) Uani 1 1 d . . . . .
O4 O 0.3563(2) 0.2520(2) 0.7743(2) 0.0170(16) Uani 1 1 d . U . . .
O2 O 0.2644(2) 0.1977(2) 0.5712(2) 0.0157(16) Uani 1 1 d . . . . .
Cl1 Cl 0.0586(3) 0.4256(3) 0.5836(2) 0.172(3) Uani 1 1 d . . . . .
O1 O 0.1734(3) 0.3445(3) 0.6416(2) 0.0232(18) Uani 1 1 d . . . . .
F4 F 0.6055(3) 0.5716(3) 0.7010(2) 0.051(2) Uani 1 1 d . . . . .
F6 F 0.5017(3) 0.6107(3) 0.6817(2) 0.0437(18) Uani 1 1 d . . . . .
F5 F 0.5975(3) 0.6604(2) 0.6560(3) 0.052(2) Uani 1 1 d . . . . .
F1 F 0.5319(3) 0.6143(3) 0.5957(2) 0.068(2) Uani 1 1 d . . . . .
C55 C 0.4115(4) 0.3109(4) 0.7285(3) 0.015(2) Uani 1 1 d . U . . .
H55 H 0.417504 0.282941 0.708001 0.018 Uiso 1 1 calc R . . . .
C52 C 0.4323(4) 0.3609(4) 0.7180(3) 0.013(2) Uani 1 1 d . . . . .
C7 C 0.2671(4) 0.3959(4) 0.6047(4) 0.021(3) Uani 1 1 d . . . . .
C75 C 0.5198(4) 0.2884(4) 0.6445(3) 0.016(2) Uani 1 1 d . . . . .
C56 C 0.3823(4) 0.3017(4) 0.7681(3) 0.010(2) Uiso 1 1 d . U . . .
C39 C 0.3723(4) 0.1814(4) 0.7067(3) 0.017(2) Uiso 1 1 d . . . . .
F2 F 0.5378(4) 0.5261(3) 0.6401(2) 0.079(3) Uani 1 1 d . . . . .
C1 C 0.2248(4) 0.4192(4) 0.6926(3) 0.018(2) Uani 1 1 d . . . . .
C54 C 0.4040(4) 0.3880(4) 0.7903(3) 0.013(2) Uani 1 1 d . . . . .
H54 H 0.403992 0.414191 0.812879 0.016 Uiso 1 1 calc R . . . .
C70 C 0.4819(4) 0.3520(4) 0.5463(3) 0.022(3) Uani 1 1 d . . . . .
H70 H 0.469378 0.316944 0.541831 0.026 Uiso 1 1 calc R . . . .
C12 C 0.3240(4) 0.4165(4) 0.6065(4) 0.030(3) Uani 1 1 d . . . . .
H12 H 0.347070 0.413636 0.632956 0.036 Uiso 1 1 calc R . . . .
C53 C 0.4298(4) 0.4005(4) 0.7496(3) 0.016(2) Uani 1 1 d . . . . .
C45 C 0.2644(4) 0.1872(4) 0.7562(3) 0.016(2) Uani 1 1 d . . . . .
F3 F 0.6352(3) 0.5750(3) 0.6156(3) 0.079(3) Uani 1 1 d . . . . .
C21 C 0.1719(4) 0.1840(4) 0.6091(3) 0.017(2) Uani 1 1 d . . . . .
C40 C 0.4228(4) 0.1658(4) 0.7299(3) 0.021(3) Uani 1 1 d . . . . .
H40 H 0.432467 0.180997 0.758064 0.025 Uiso 1 1 calc R . . . .
C19 C 0.2135(4) 0.2718(4) 0.6024(3) 0.016(2) Uani 1 1 d . . . . .
C013 C 0.3777(4) 0.3397(4) 0.8008(3) 0.013(2) Uani 1 1 d . U . . .
C20 C 0.2166(4) 0.2177(4) 0.5949(3) 0.017(2) Uani 1 1 d . . . . .
C11 C 0.3462(5) 0.4415(5) 0.5686(5) 0.043(4) Uani 1 1 d . . . . .
H11 H 0.384984 0.455675 0.569348 0.052 Uiso 1 1 calc R . . . .
C57 C 0.3445(4) 0.3313(4) 0.8447(3) 0.017(2) Uani 1 1 d . . . . .
F8 F 0.1695(4) 0.3952(3) 0.4046(3) 0.101(3) Uani 1 1 d . . . . .
Cl5 Cl 0.6874(3) 0.4092(3) 0.56308(19) 0.195(4) Uani 1 1 d . . . . .
C61 C 0.4578(4) 0.4550(4) 0.7416(3) 0.025(3) Uani 1 1 d . . . . .
C27 C 0.3009(4) 0.2682(4) 0.5094(3) 0.026(3) Uani 1 1 d . . . . .
C2 C 0.2624(4) 0.4282(4) 0.7284(4) 0.029(3) Uani 1 1 d . . . . .
H2 H 0.293894 0.404640 0.734236 0.035 Uiso 1 1 calc R . . . .
C76 C 0.5157(4) 0.2347(4) 0.6478(3) 0.023(3) Uani 1 1 d . . . . .
H76 H 0.478131 0.218439 0.646111 0.027 Uiso 1 1 calc R . . . .
C33 C 0.3691(4) 0.1788(4) 0.5367(3) 0.017(2) Uani 1 1 d . . . . .
C18 C 0.1686(4) 0.2910(4) 0.6305(4) 0.022(3) Uani 1 1 d . . . . .
C65 C 0.4815(4) 0.3731(4) 0.5896(3) 0.017(2) Uani 1 1 d . . . . .
C44 C 0.3584(4) 0.1600(4) 0.6656(3) 0.026(3) Uani 1 1 d . . . . .
H44 H 0.324066 0.171111 0.650051 0.031 Uiso 1 1 calc R . . . .
F10 F 0.1812(4) 0.4864(4) 0.4449(3) 0.095(3) Uani 1 1 d . . . . .
C77 C 0.5751(4) 0.3112(4) 0.6469(4) 0.033(3) Uani 1 1 d . . . . .
H77 H 0.578825 0.348081 0.644356 0.039 Uiso 1 1 calc R . . . .
C51 C 0.2746(4) 0.1565(4) 0.7935(3) 0.022(3) Uani 1 1 d . . . . .
H51 H 0.310505 0.159834 0.809730 0.026 Uiso 1 1 calc R . . . .
C43 C 0.3948(5) 0.1220(4) 0.6470(4) 0.032(3) Uani 1 1 d . . . . .
H43 H 0.385661 0.107157 0.618680 0.039 Uiso 1 1 calc R . . . .
C46 C 0.2119(4) 0.1820(4) 0.7328(3) 0.027(3) Uani 1 1 d . . . . .
H46 H 0.205023 0.202799 0.706914 0.032 Uiso 1 1 calc R . . . .
C42 C 0.4443(5) 0.1061(4) 0.6703(4) 0.028(3) Uani 1 1 d . . . . .
H42 H 0.468936 0.079705 0.657838 0.034 Uiso 1 1 calc R . . . .
C69 C 0.5003(5) 0.3817(5) 0.5096(4) 0.033(3) Uani 1 1 d . . . . .
H69 H 0.499175 0.367625 0.480166 0.040 Uiso 1 1 calc R . . . .
F7 F 0.1593(4) 0.4813(3) 0.3600(3) 0.087(3) Uani 1 1 d . . . . .
C60 C 0.3758(5) 0.2876(4) 0.8724(3) 0.034(3) Uani 1 1 d . . . . .
H60A H 0.355361 0.283049 0.901083 0.051 Uiso 1 1 calc GR . . . .
H60B H 0.416888 0.297641 0.877885 0.051 Uiso 1 1 calc GR . . . .
H60C H 0.374717 0.254675 0.855564 0.051 Uiso 1 1 calc GR . . . .
C8 C 0.2342(5) 0.4000(4) 0.5672(4) 0.032(3) Uani 1 1 d . . . . .
H8 H 0.195552 0.385685 0.566439 0.039 Uiso 1 1 calc R . . . .
C67 C 0.5208(4) 0.4525(4) 0.5590(4) 0.028(3) Uani 1 1 d . . . . .
H67 H 0.534324 0.487420 0.563138 0.033 Uiso 1 1 calc R . . . .
C32 C 0.3393(5) 0.3071(5) 0.4938(4) 0.045(4) Uani 1 1 d . . . . .
H32 H 0.373985 0.315459 0.510213 0.054 Uiso 1 1 calc R . . . .
C63 C 0.5236(4) 0.4489(4) 0.7311(4) 0.030(3) Uani 1 1 d . . . . .
H63A H 0.528290 0.430444 0.702491 0.046 Uiso 1 1 calc GR . . . .
H63B H 0.542615 0.428761 0.755010 0.046 Uiso 1 1 calc GR . . . .
H63C H 0.541924 0.483546 0.729000 0.046 Uiso 1 1 calc GR . . . .
C23 C 0.1701(4) 0.1249(4) 0.5988(4) 0.027(3) Uani 1 1 d . . . . .
C17 C 0.1240(4) 0.2598(4) 0.6470(4) 0.025(3) Uani 1 1 d . . . . .
C28 C 0.2502(5) 0.2583(5) 0.4855(4) 0.044(4) Uani 1 1 d . . . . .
H28 H 0.223151 0.232684 0.496023 0.053 Uiso 1 1 calc R . . . .
C64 C 0.4251(4) 0.4833(4) 0.7034(3) 0.027(3) Uani 1 1 d . . . . .
H64A H 0.383962 0.489250 0.712214 0.040 Uiso 1 1 calc GR . . . .
H64B H 0.426244 0.461714 0.676286 0.040 Uiso 1 1 calc GR . . . .
H64C H 0.444228 0.517014 0.697467 0.040 Uiso 1 1 calc GR . . . .
C68 C 0.5201(5) 0.4315(5) 0.5170(4) 0.030(3) Uani 1 1 d . . . . .
H68 H 0.533605 0.451869 0.492403 0.036 Uiso 1 1 calc R . . . .
C10 C 0.3134(6) 0.4460(5) 0.5304(5) 0.053(4) Uani 1 1 d . . . . .
H10 H 0.328972 0.463144 0.504758 0.064 Uiso 1 1 calc R . . . .
C34 C 0.4280(4) 0.1773(4) 0.5463(4) 0.032(3) Uani 1 1 d . . . . .
H34 H 0.444571 0.203220 0.565286 0.039 Uiso 1 1 calc R . . . .
C66 C 0.5021(4) 0.4238(4) 0.5959(4) 0.026(3) Uani 1 1 d . . . . .
H66 H 0.503333 0.438643 0.625132 0.032 Uiso 1 1 calc R . . . .
C78 C 0.5657(5) 0.2042(4) 0.6535(4) 0.032(3) Uani 1 1 d . . . . .
H78 H 0.562169 0.167253 0.655996 0.039 Uiso 1 1 calc R . . . .
C41 C 0.4587(4) 0.1276(4) 0.7110(4) 0.027(3) Uani 1 1 d . . . . .
H41 H 0.493255 0.116404 0.726225 0.032 Uiso 1 1 calc R . . . .
C80 C 0.6250(5) 0.2809(5) 0.6531(4) 0.046(3) Uani 1 1 d . . . . .
H80 H 0.662632 0.297132 0.655542 0.055 Uiso 1 1 calc R . . . .
C58 C 0.2798(4) 0.3156(4) 0.8370(3) 0.029(3) Uani 1 1 d . . . . .
H58A H 0.260842 0.341296 0.817281 0.043 Uiso 1 1 calc GR . . . .
H58B H 0.259005 0.314486 0.865752 0.043 Uiso 1 1 calc GR . . . .
H58C H 0.278292 0.280949 0.822869 0.043 Uiso 1 1 calc GR . . . .
C50 C 0.2321(4) 0.1207(4) 0.8072(4) 0.030(3) Uani 1 1 d . . . . .
H50 H 0.239254 0.099179 0.832647 0.036 Uiso 1 1 calc R . . . .
C22 C 0.1264(4) 0.2076(4) 0.6353(3) 0.026(3) Uani 1 1 d . . . . .
H22 H 0.095350 0.185694 0.645444 0.031 Uiso 1 1 calc R . . . .
F9 F 0.0669(4) 0.4233(3) 0.3768(4) 0.136(5) Uani 1 1 d . . . . .
C48 C 0.1793(5) 0.1161(4) 0.7840(4) 0.032(3) Uani 1 1 d . . . . .
H48 H 0.149948 0.091921 0.793452 0.038 Uiso 1 1 calc R . . . .
C9 C 0.2569(6) 0.4251(5) 0.5296(4) 0.052(4) Uani 1 1 d . . . . .
H9 H 0.233578 0.427997 0.503281 0.062 Uiso 1 1 calc R . . . .
C59 C 0.3446(5) 0.3802(4) 0.8743(3) 0.039(3) Uani 1 1 d . . . . .
H59A H 0.329955 0.410138 0.857024 0.059 Uiso 1 1 calc GR . . . .
H59B H 0.384946 0.387426 0.884508 0.059 Uiso 1 1 calc GR . . . .
H59C H 0.319063 0.374474 0.900350 0.059 Uiso 1 1 calc GR . . . .
C13 C 0.0763(4) 0.2826(4) 0.6789(4) 0.034(3) Uani 1 1 d . . . . .
C26 C 0.2265(4) 0.0978(4) 0.6163(4) 0.036(3) Uani 1 1 d . . . . .
H26A H 0.223532 0.059998 0.611333 0.054 Uiso 1 1 calc GR . . . .
H26B H 0.230956 0.104758 0.648443 0.054 Uiso 1 1 calc GR . . . .
H26C H 0.260952 0.111516 0.600214 0.054 Uiso 1 1 calc GR . . . .
C24 C 0.1174(4) 0.0970(4) 0.6185(4) 0.036(3) Uani 1 1 d . . . . .
H24A H 0.081060 0.114275 0.608422 0.054 Uiso 1 1 calc GR . . . .
H24B H 0.119504 0.098282 0.651298 0.054 Uiso 1 1 calc GR . . . .
H24C H 0.117272 0.060493 0.608540 0.054 Uiso 1 1 calc GR . . . .
C37 C 0.3445(5) 0.1413(5) 0.5087(4) 0.045(4) Uani 1 1 d . . . . .
H37 H 0.303627 0.142597 0.501847 0.054 Uiso 1 1 calc R . . . .
C36 C 0.4398(6) 0.1024(5) 0.5015(4) 0.048(4) Uani 1 1 d . . . . .
H36 H 0.464493 0.076039 0.489125 0.057 Uiso 1 1 calc R . . . .
F12 F 0.0777(4) 0.5133(4) 0.4155(5) 0.147(5) Uani 1 1 d . . . . .
C62 C 0.4534(5) 0.4896(4) 0.7835(4) 0.046(4) Uani 1 1 d . . . . .
H62A H 0.474007 0.472671 0.808484 0.069 Uiso 1 1 calc GR . . . .
H62B H 0.411740 0.494530 0.791427 0.069 Uiso 1 1 calc GR . . . .
H62C H 0.471464 0.523725 0.777456 0.069 Uiso 1 1 calc GR . . . .
C47 C 0.1701(5) 0.1473(5) 0.7467(4) 0.035(3) Uani 1 1 d . . . . .
H47 H 0.134043 0.144556 0.730528 0.042 Uiso 1 1 calc R . . . .
C14 C 0.0298(5) 0.2401(5) 0.6894(5) 0.053(4) Uani 1 1 d . . . . .
H14A H 0.011369 0.228370 0.661449 0.080 Uiso 1 1 calc GR . . . .
H14B H -0.000509 0.254714 0.709284 0.080 Uiso 1 1 calc GR . . . .
H14C H 0.048911 0.210356 0.704198 0.080 Uiso 1 1 calc GR . . . .
C6 C 0.1780(5) 0.4551(4) 0.6850(4) 0.034(3) Uani 1 1 d . . . . .
H6 H 0.152006 0.450484 0.660280 0.041 Uiso 1 1 calc R . . . .
C29 C 0.2382(5) 0.2849(6) 0.4465(4) 0.060(5) Uani 1 1 d . . . . .
H29 H 0.203635 0.277190 0.429649 0.071 Uiso 1 1 calc R . . . .
C25 C 0.1665(5) 0.1181(4) 0.5472(4) 0.036(3) Uani 1 1 d . . . . .
H25A H 0.128362 0.131051 0.536419 0.055 Uiso 1 1 calc GR . . . .
H25B H 0.170557 0.080953 0.539588 0.055 Uiso 1 1 calc GR . . . .
H25C H 0.198410 0.137993 0.532946 0.055 Uiso 1 1 calc GR . . . .
C4 C 0.2082(5) 0.5053(5) 0.7471(4) 0.038(3) Uani 1 1 d . . . . .
H4 H 0.202970 0.535330 0.765468 0.046 Uiso 1 1 calc R . . . .
C16 C 0.1041(5) 0.2995(5) 0.7232(4) 0.053(4) Uani 1 1 d . . . . .
H16A H 0.073683 0.314435 0.742733 0.079 Uiso 1 1 calc GR . . . .
H16B H 0.134673 0.325785 0.717478 0.079 Uiso 1 1 calc GR . . . .
H16C H 0.121915 0.269011 0.737975 0.079 Uiso 1 1 calc GR . . . .
C5 C 0.2544(5) 0.4712(5) 0.7554(4) 0.047(4) Uani 1 1 d . . . . .
H5 H 0.280496 0.477507 0.779756 0.056 Uiso 1 1 calc R . . . .
C31 C 0.3267(6) 0.3332(5) 0.4544(4) 0.056(4) Uani 1 1 d . . . . .
H31 H 0.353357 0.358613 0.442964 0.067 Uiso 1 1 calc R . . . .
C15 C 0.0448(5) 0.3287(4) 0.6583(4) 0.047(4) Uani 1 1 d . . . . .
H15A H 0.073457 0.356202 0.651115 0.070 Uiso 1 1 calc GR . . . .
H15B H 0.015604 0.342415 0.679540 0.070 Uiso 1 1 calc GR . . . .
H15C H 0.024729 0.317569 0.630777 0.070 Uiso 1 1 calc GR . . . .
C1A C 0.1709(5) 0.4959(5) 0.7133(4) 0.040(3) Uani 1 1 d . . . . .
H1A H 0.138343 0.518722 0.708978 0.049 Uiso 1 1 calc R . . . .
C30 C 0.2764(6) 0.3224(6) 0.4324(4) 0.056(4) Uani 1 1 d . . . . .
H30 H 0.267294 0.341664 0.406108 0.067 Uiso 1 1 calc R . . . .
C35 C 0.4637(6) 0.1390(5) 0.5290(5) 0.051(4) Uani 1 1 d . . . . .
H35 H 0.504592 0.138113 0.536122 0.061 Uiso 1 1 calc R . . . .
C38 C 0.3789(6) 0.1024(5) 0.4909(5) 0.059(4) Uani 1 1 d . . . . .
H38 H 0.362449 0.076229 0.471965 0.071 Uiso 1 1 calc R . . . .
C81 C 0.6201(5) 0.2274(5) 0.6556(4) 0.044(4) Uani 1 1 d . . . . .
H81 H 0.654530 0.206474 0.658819 0.053 Uiso 1 1 calc R . . . .
F11 F 0.0921(5) 0.4270(4) 0.4615(4) 0.142(5) Uani 1 1 d . . . . .
C72 C 0.5698(6) 0.2267(6) 0.4725(5) 0.082(5) Uani 1 1 d . . . . .
H72A H 0.567343 0.188087 0.470914 0.099 Uiso 1 1 calc R . . . .
H72B H 0.603397 0.238071 0.453604 0.099 Uiso 1 1 calc R . . . .
C73 C 0.0686(7) 0.4851(6) 0.5590(7) 0.118(8) Uani 1 1 d . . . . .
H73A H 0.036487 0.509120 0.568086 0.142 Uiso 1 1 calc R . . . .
H73B H 0.067489 0.481325 0.525995 0.142 Uiso 1 1 calc R . . . .
C71 C 0.6910(7) 0.4564(6) 0.6026(5) 0.088(6) Uani 1 1 d . . . . .
H71A H 0.732395 0.468305 0.605569 0.106 Uiso 1 1 calc R . . . .
H71B H 0.666998 0.486692 0.592864 0.106 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au2 3.1144(7) . ?
Au1 P3 2.337(3) . ?
Au1 P2 2.332(3) . ?
Au2 P4 2.316(3) . ?
Au2 P1 2.319(3) . ?
Sb1 F4 1.872(6) . ?
Sb1 F6 1.865(6) . ?
Sb1 F5 1.872(6) . ?
Sb1 F1 1.848(7) . ?
Sb1 F2 1.845(6) . ?
Sb1 F3 1.860(7) . ?
Sb2 F8 1.822(8) . ?
Sb2 F10 1.841(8) . ?
Sb2 F7 1.876(8) . ?
Sb2 F9 1.825(8) . ?
Sb2 F12 1.859(9) . ?
Sb2 F11 1.785(10) . ?
P4 O4 1.621(7) . ?
P4 C39 1.816(10) . ?
P4 C45 1.801(9) . ?
P3 O3 1.627(6) . ?
P3 C75 1.799(9) . ?
P3 C65 1.798(10) . ?
P2 O2 1.631(6) . ?
P2 C27 1.788(11) . ?
P2 C33 1.801(10) . ?
P1 O1 1.639(6) . ?
P1 C7 1.808(11) . ?
P1 C1 1.778(10) . ?
Cl6 C71 1.687(14) . ?
Cl3 C72 1.739(15) . ?
Cl4 C72 1.751(15) . ?
Cl2 C73 1.819(15) . ?
O3 C52 1.398(11) . ?
O4 C56 1.413(10) . ?
O2 C20 1.390(10) . ?
Cl1 C73 1.701(15) . ?
O1 C18 1.413(11) . ?
C55 H55 0.9500 . ?
C55 C52 1.396(12) . ?
C55 C56 1.374(12) . ?
C52 C53 1.385(13) . ?
C7 C12 1.393(13) . ?
C7 C8 1.348(13) . ?
C75 C76 1.377(13) . ?
C75 C77 1.384(12) . ?
C56 C013 1.379(12) . ?
C39 C40 1.396(13) . ?
C39 C44 1.379(13) . ?
C1 C2 1.386(13) . ?
C1 C6 1.420(13) . ?
C54 H54 0.9500 . ?
C54 C53 1.384(13) . ?
C54 C013 1.405(12) . ?
C70 H70 0.9500 . ?
C70 C65 1.398(13) . ?
C70 C69 1.396(14) . ?
C12 H12 0.9500 . ?
C12 C11 1.391(15) . ?
C53 C61 1.549(14) . ?
C45 C51 1.382(13) . ?
C45 C46 1.386(13) . ?
C21 C20 1.395(13) . ?
C21 C23 1.540(14) . ?
C21 C22 1.427(13) . ?
C40 H40 0.9500 . ?
C40 C41 1.391(13) . ?
C19 C20 1.403(12) . ?
C19 C18 1.406(13) . ?
C013 C57 1.526(12) . ?
C11 H11 0.9500 . ?
C11 C10 1.366(17) . ?
C57 C60 1.557(13) . ?
C57 C58 1.539(12) . ?
C57 C59 1.530(13) . ?
Cl5 C71 1.689(17) . ?
C61 C63 1.530(13) . ?
C61 C64 1.539(13) . ?
C61 C62 1.535(14) . ?
C27 C32 1.401(14) . ?
C27 C28 1.377(13) . ?
C2 H2 0.9500 . ?
C2 C5 1.375(14) . ?
C76 H76 0.9500 . ?
C76 C78 1.385(13) . ?
C33 C34 1.366(13) . ?
C33 C37 1.387(14) . ?
C18 C17 1.378(13) . ?
C65 C66 1.391(13) . ?
C44 H44 0.9500 . ?
C44 C43 1.387(13) . ?
C77 H77 0.9500 . ?
C77 C80 1.381(14) . ?
C51 H51 0.9500 . ?
C51 C50 1.390(13) . ?
C43 H43 0.9500 . ?
C43 C42 1.381(14) . ?
C46 H46 0.9500 . ?
C46 C47 1.362(13) . ?
C42 H42 0.9500 . ?
C42 C41 1.372(14) . ?
C69 H69 0.9500 . ?
C69 C68 1.366(14) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.389(15) . ?
C67 H67 0.9500 . ?
C67 C68 1.364(14) . ?
C67 C66 1.390(13) . ?
C32 H32 0.9500 . ?
C32 C31 1.380(15) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C23 C26 1.545(14) . ?
C23 C24 1.510(13) . ?
C23 C25 1.552(14) . ?
C17 C22 1.378(13) . ?
C17 C13 1.554(14) . ?
C28 H28 0.9500 . ?
C28 C29 1.374(15) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C68 H68 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.386(17) . ?
C34 H34 0.9500 . ?
C34 C35 1.369(15) . ?
C66 H66 0.9500 . ?
C78 H78 0.9500 . ?
C78 C81 1.371(14) . ?
C41 H41 0.9500 . ?
C80 H80 0.9500 . ?
C80 C81 1.374(15) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C50 H50 0.9500 . ?
C50 C48 1.389(14) . ?
C22 H22 0.9500 . ?
C48 H48 0.9500 . ?
C48 C47 1.385(15) . ?
C9 H9 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C13 C14 1.545(14) . ?
C13 C16 1.526(15) . ?
C13 C15 1.511(15) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C38 1.371(15) . ?
C36 H36 0.9500 . ?
C36 C35 1.358(16) . ?
C36 C38 1.415(16) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C47 H47 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C1A 1.351(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.358(17) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.383(15) . ?
C4 C1A 1.339(15) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C5 H5 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.343(17) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C1A H1A 0.9500 . ?
C30 H30 0.9500 . ?
C35 H35 0.9500 . ?
C38 H38 0.9500 . ?
C81 H81 0.9500 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P3 Au1 Au2 101.34(7) . . ?
P2 Au1 Au2 103.04(7) . . ?
P2 Au1 P3 155.59(9) . . ?
P4 Au2 Au1 98.03(6) . . ?
P4 Au2 P1 166.91(9) . . ?
P1 Au2 Au1 95.03(7) . . ?
F4 Sb1 F5 89.7(3) . . ?
F6 Sb1 F4 89.0(3) . . ?
F6 Sb1 F5 89.4(3) . . ?
F1 Sb1 F4 178.9(3) . . ?
F1 Sb1 F6 91.4(3) . . ?
F1 Sb1 F5 89.3(3) . . ?
F1 Sb1 F3 89.7(4) . . ?
F2 Sb1 F4 90.8(3) . . ?
F2 Sb1 F6 90.0(3) . . ?
F2 Sb1 F5 179.2(4) . . ?
F2 Sb1 F1 90.3(4) . . ?
F2 Sb1 F3 90.8(4) . . ?
F3 Sb1 F4 89.9(3) . . ?
F3 Sb1 F6 178.6(4) . . ?
F3 Sb1 F5 89.8(3) . . ?
F8 Sb2 F10 92.0(5) . . ?
F8 Sb2 F7 88.5(4) . . ?
F8 Sb2 F9 89.5(4) . . ?
F8 Sb2 F12 177.0(5) . . ?
F10 Sb2 F7 88.1(4) . . ?
F10 Sb2 F12 89.2(4) . . ?
F9 Sb2 F10 177.3(5) . . ?
F9 Sb2 F7 89.8(5) . . ?
F9 Sb2 F12 89.1(4) . . ?
F12 Sb2 F7 88.8(5) . . ?
F11 Sb2 F8 91.0(5) . . ?
F11 Sb2 F10 90.4(4) . . ?
F11 Sb2 F7 178.4(5) . . ?
F11 Sb2 F9 91.7(5) . . ?
F11 Sb2 F12 91.8(6) . . ?
O4 P4 Au2 108.5(3) . . ?
O4 P4 C39 104.9(4) . . ?
O4 P4 C45 104.8(4) . . ?
C39 P4 Au2 117.3(3) . . ?
C45 P4 Au2 115.6(3) . . ?
C45 P4 C39 104.4(4) . . ?
O3 P3 Au1 123.6(2) . . ?
O3 P3 C75 106.1(4) . . ?
O3 P3 C65 99.9(4) . . ?
C75 P3 Au1 111.4(3) . . ?
C65 P3 Au1 109.1(3) . . ?
C65 P3 C75 104.7(4) . . ?
O2 P2 Au1 123.1(3) . . ?
O2 P2 C27 104.7(4) . . ?
O2 P2 C33 99.9(4) . . ?
C27 P2 Au1 111.7(4) . . ?
C27 P2 C33 106.5(5) . . ?
C33 P2 Au1 109.4(3) . . ?
O1 P1 Au2 106.0(3) . . ?
O1 P1 C7 104.6(4) . . ?
O1 P1 C1 104.5(4) . . ?
C7 P1 Au2 119.9(3) . . ?
C1 P1 Au2 114.9(3) . . ?
C1 P1 C7 105.5(5) . . ?
C52 O3 P3 126.4(6) . . ?
C56 O4 P4 116.7(6) . . ?
C20 O2 P2 124.8(6) . . ?
C18 O1 P1 117.1(6) . . ?
C52 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C56 C55 C52 120.7(9) . . ?
C55 C52 O3 119.7(8) . . ?
C53 C52 O3 120.1(9) . . ?
C53 C52 C55 120.2(9) . . ?
C12 C7 P1 116.9(8) . . ?
C8 C7 P1 122.1(8) . . ?
C8 C7 C12 120.9(10) . . ?
C76 C75 P3 123.2(7) . . ?
C76 C75 C77 118.3(9) . . ?
C77 C75 P3 118.3(8) . . ?
C55 C56 O4 117.7(8) . . ?
C55 C56 C013 121.6(9) . . ?
C013 C56 O4 120.6(8) . . ?
C40 C39 P4 120.3(8) . . ?
C44 C39 P4 118.7(8) . . ?
C44 C39 C40 120.9(9) . . ?
C2 C1 P1 119.7(7) . . ?
C2 C1 C6 118.3(10) . . ?
C6 C1 P1 121.8(8) . . ?
C53 C54 H54 117.4 . . ?
C53 C54 C013 125.3(9) . . ?
C013 C54 H54 117.4 . . ?
C65 C70 H70 119.4 . . ?
C69 C70 H70 119.4 . . ?
C69 C70 C65 121.2(10) . . ?
C7 C12 H12 120.7 . . ?
C11 C12 C7 118.5(11) . . ?
C11 C12 H12 120.7 . . ?
C52 C53 C61 122.4(9) . . ?
C54 C53 C52 116.4(9) . . ?
C54 C53 C61 121.1(9) . . ?
C51 C45 P4 122.1(8) . . ?
C51 C45 C46 119.6(9) . . ?
C46 C45 P4 117.7(8) . . ?
C20 C21 C23 124.3(9) . . ?
C20 C21 C22 115.4(9) . . ?
C22 C21 C23 120.3(8) . . ?
C39 C40 H40 120.7 . . ?
C41 C40 C39 118.6(10) . . ?
C41 C40 H40 120.7 . . ?
C20 C19 C18 118.2(9) . . ?
C56 C013 C54 115.3(8) . . ?
C56 C013 C57 123.0(9) . . ?
C54 C013 C57 121.7(8) . . ?
O2 C20 C21 119.5(9) . . ?
O2 C20 C19 118.8(8) . . ?
C21 C20 C19 121.6(9) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 C12 121.2(12) . . ?
C10 C11 H11 119.4 . . ?
C013 C57 C60 109.4(7) . . ?
C013 C57 C58 112.1(8) . . ?
C013 C57 C59 112.3(8) . . ?
C58 C57 C60 109.0(8) . . ?
C59 C57 C60 106.2(8) . . ?
C59 C57 C58 107.5(8) . . ?
C63 C61 C53 109.8(9) . . ?
C63 C61 C64 111.5(8) . . ?
C63 C61 C62 106.9(9) . . ?
C64 C61 C53 109.8(8) . . ?
C62 C61 C53 111.3(9) . . ?
C62 C61 C64 107.5(9) . . ?
C32 C27 P2 118.0(8) . . ?
C28 C27 P2 123.4(9) . . ?
C28 C27 C32 118.5(11) . . ?
C1 C2 H2 119.9 . . ?
C5 C2 C1 120.3(10) . . ?
C5 C2 H2 119.9 . . ?
C75 C76 H76 119.5 . . ?
C75 C76 C78 121.0(9) . . ?
C78 C76 H76 119.5 . . ?
C34 C33 P2 121.1(8) . . ?
C34 C33 C37 119.8(10) . . ?
C37 C33 P2 119.0(8) . . ?
C19 C18 O1 115.0(8) . . ?
C17 C18 O1 122.1(9) . . ?
C17 C18 C19 122.9(9) . . ?
C70 C65 P3 116.1(8) . . ?
C66 C65 P3 125.1(8) . . ?
C66 C65 C70 118.8(10) . . ?
C39 C44 H44 120.1 . . ?
C39 C44 C43 119.8(10) . . ?
C43 C44 H44 120.1 . . ?
C75 C77 H77 119.6 . . ?
C80 C77 C75 120.9(10) . . ?
C80 C77 H77 119.6 . . ?
C45 C51 H51 120.1 . . ?
C45 C51 C50 119.7(10) . . ?
C50 C51 H51 120.1 . . ?
C44 C43 H43 120.4 . . ?
C42 C43 C44 119.2(11) . . ?
C42 C43 H43 120.4 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.5(10) . . ?
C47 C46 H46 119.7 . . ?
C43 C42 H42 119.4 . . ?
C41 C42 C43 121.2(10) . . ?
C41 C42 H42 119.4 . . ?
C70 C69 H69 120.7 . . ?
C68 C69 C70 118.5(11) . . ?
C68 C69 H69 120.7 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0(11) . . ?
C9 C8 H8 120.0 . . ?
C68 C67 H67 119.5 . . ?
C68 C67 C66 121.1(11) . . ?
C66 C67 H67 119.5 . . ?
C27 C32 H32 120.1 . . ?
C31 C32 C27 119.8(12) . . ?
C31 C32 H32 120.1 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C21 C23 C26 110.5(8) . . ?
C21 C23 C25 108.0(9) . . ?
C26 C23 C25 109.1(9) . . ?
C24 C23 C21 113.9(8) . . ?
C24 C23 C26 108.2(9) . . ?
C24 C23 C25 106.9(9) . . ?
C18 C17 C13 120.8(9) . . ?
C22 C17 C18 116.0(9) . . ?
C22 C17 C13 123.1(9) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 120.9(12) . . ?
C29 C28 H28 119.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C69 C68 H68 119.4 . . ?
C67 C68 C69 121.2(11) . . ?
C67 C68 H68 119.4 . . ?
C11 C10 H10 120.5 . . ?
C11 C10 C9 119.0(12) . . ?
C9 C10 H10 120.5 . . ?
C33 C34 H34 119.3 . . ?
C33 C34 C35 121.3(11) . . ?
C35 C34 H34 119.3 . . ?
C65 C66 H66 120.4 . . ?
C67 C66 C65 119.2(10) . . ?
C67 C66 H66 120.4 . . ?
C76 C78 H78 120.1 . . ?
C81 C78 C76 119.8(10) . . ?
C81 C78 H78 120.1 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.2(10) . . ?
C42 C41 H41 119.9 . . ?
C77 C80 H80 120.1 . . ?
C81 C80 C77 119.8(11) . . ?
C81 C80 H80 120.1 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C51 C50 H50 119.8 . . ?
C48 C50 C51 120.4(11) . . ?
C48 C50 H50 119.8 . . ?
C21 C22 H22 117.4 . . ?
C17 C22 C21 125.2(9) . . ?
C17 C22 H22 117.4 . . ?
C50 C48 H48 120.6 . . ?
C47 C48 C50 118.9(10) . . ?
C47 C48 H48 120.6 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(12) . . ?
C10 C9 H9 119.8 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C14 C13 C17 109.6(9) . . ?
C16 C13 C17 110.5(9) . . ?
C16 C13 C14 107.8(10) . . ?
C15 C13 C17 111.8(10) . . ?
C15 C13 C14 107.9(9) . . ?
C15 C13 C16 109.1(10) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C33 C37 H37 119.8 . . ?
C38 C37 C33 120.5(11) . . ?
C38 C37 H37 119.8 . . ?
C35 C36 H36 119.1 . . ?
C35 C36 C38 121.7(12) . . ?
C38 C36 H36 119.1 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C46 C47 C48 120.9(11) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C1 C6 H6 120.4 . . ?
C1A C6 C1 119.1(11) . . ?
C1A C6 H6 120.4 . . ?
C28 C29 H29 120.6 . . ?
C30 C29 C28 118.9(11) . . ?
C30 C29 H29 120.6 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C5 C4 H4 120.0 . . ?
C1A C4 H4 120.0 . . ?
C1A C4 C5 119.9(11) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 C5 C4 119.9(11) . . ?
C2 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C32 C31 H31 120.3 . . ?
C30 C31 C32 119.4(13) . . ?
C30 C31 H31 120.3 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C6 C1A H1A 118.8 . . ?
C4 C1A C6 122.4(11) . . ?
C4 C1A H1A 118.8 . . ?
C29 C30 H30 118.8 . . ?
C31 C30 C29 122.4(12) . . ?
C31 C30 H30 118.8 . . ?
C34 C35 H35 120.6 . . ?
C36 C35 C34 118.9(12) . . ?
C36 C35 H35 120.6 . . ?
C37 C38 C36 117.8(12) . . ?
C37 C38 H38 121.1 . . ?
C36 C38 H38 121.1 . . ?
C78 C81 C80 120.0(11) . . ?
C78 C81 H81 120.0 . . ?
C80 C81 H81 120.0 . . ?
Cl3 C72 Cl4 111.6(8) . . ?
Cl3 C72 H72A 109.3 . . ?
Cl3 C72 H72B 109.3 . . ?
Cl4 C72 H72A 109.3 . . ?
Cl4 C72 H72B 109.3 . . ?
H72A C72 H72B 108.0 . . ?
Cl2 C73 H73A 109.8 . . ?
Cl2 C73 H73B 109.8 . . ?
Cl1 C73 Cl2 109.4(9) . . ?
Cl1 C73 H73A 109.8 . . ?
Cl1 C73 H73B 109.8 . . ?
H73A C73 H73B 108.2 . . ?
Cl6 C71 Cl5 112.7(10) . . ?
Cl6 C71 H71A 109.0 . . ?
Cl6 C71 H71B 109.0 . . ?
Cl5 C71 H71A 109.0 . . ?
Cl5 C71 H71B 109.0 . . ?
H71A C71 H71B 107.8 . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT201_q1_a                
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          2 Report
RESPONSE: Two C atoms (C39 and C56) show non-positive-definite (NPD)
hence isotropic refinement is done for those two atoms
;
_vrf_PLAT213_q1_a                
;
PROBLEM: Atom C29             has ADP max/min Ratio .....        4.5 prolat
RESPONSE: The data quality is not good hence ADP max/min ratio more than expected
;
####################################################################### 
# 
# 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_mo_mg_rp_ai_rep_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2244755'
loop_
_audit_author_name
_audit_author_address
'Moushakhi Ghosh'
;Doctoral Student
India
;
_audit_update_record             
;
2024-03-30 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H80 Ag4 I4 O4 P4, C H2 Cl2, C H Cl2'
_chemical_formula_sum            'C78 H83 Ag4 Cl4 I4 O4 P4'
_chemical_formula_weight         2289.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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                   27.384(8)
_cell_length_b                   28.232(8)
_cell_length_c                   11.836(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.454(8)
_cell_angle_gamma                90
_cell_volume                     8457(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9004
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.61
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.744
_shelx_estimated_absorpt_T_min   0.664
_exptl_absorpt_coefficient_mu    2.620
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1143 before and 0.0768 after correction. The Ratio of minimum to maximum transmission is 0.6924. 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    1.798
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4444
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            192247
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.224
_diffrn_reflns_theta_min         2.309
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9699
_reflns_number_total             10809
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.782
_refine_diff_density_min         -1.460
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         10809
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.076
_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)+(0.0342P)²+44.7319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0829
_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. Others
 Fixed Sof: H40A(0.5) H40B(0.5) C39(0.5) H39(0.5)
3.a Ternary CH refined with riding coordinates:
 C39(H39)
3.b Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B)
3.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C8(H8), C10(H10), C2(H2), C35(H35), C36(H36), C38(H38),
 C6(H6), C37(H37), C32(H32), C9(H9), C30(H30), C28(H28), C4(H4), C29(H29),
 C31(H31), C3(H3), C14(H14), C17(H17), C34(H34), C5(H5)
3.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C20(H20A,H20B,
 H20C), C26(H26A,H26B,H26C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.30972(2) 0.29995(2) 0.47174(2) 0.02538(5) Uani 1 1 d . . . . .
O1 O 0.17963(7) 0.41190(7) 0.53785(18) 0.0196(4) Uani 1 1 d . . . . .
P1 P 0.16313(3) 0.35598(3) 0.53660(6) 0.01828(14) Uani 1 1 d . . . . .
Ag1 Ag 0.33593(2) 0.29672(2) 0.71822(2) 0.02746(6) Uani 1 1 d . . . . .
I2 I 0.35381(2) 0.20891(2) 0.82289(2) 0.02901(6) Uani 1 1 d . . . . .
O2 O 0.36201(8) 0.41391(7) 0.80341(17) 0.0192(4) Uani 1 1 d . . . . .
P2 P 0.36777(3) 0.36063(3) 0.86216(6) 0.01916(14) Uani 1 1 d . . . . .
Ag2 Ag 0.20058(2) 0.30159(2) 0.43132(2) 0.03224(7) Uani 1 1 d . . . . .
Cl2 Cl 0.05569(11) 0.27492(10) 0.7657(3) 0.1418(10) Uani 1 1 d . . . . .
C13 C 0.32326(10) 0.42308(9) 0.6874(2) 0.0163(5) Uani 1 1 d . . . . .
C18 C 0.33759(11) 0.44514(9) 0.5993(2) 0.0178(5) Uani 1 1 d . . . . .
C16 C 0.24224(11) 0.44774(9) 0.4642(2) 0.0180(5) Uani 1 1 d . . . . .
C24 C 0.19863(12) 0.46515(11) 0.3454(3) 0.0248(6) Uani 1 1 d . . . . .
C7 C 0.34319(11) 0.36760(11) 0.9829(3) 0.0218(6) Uani 1 1 d . . . . .
C19 C 0.39502(11) 0.45520(11) 0.6168(3) 0.0226(6) Uani 1 1 d . . . . .
C1 C 0.43822(12) 0.35691(12) 0.9491(3) 0.0268(6) Uani 1 1 d . . . . .
C15 C 0.23170(10) 0.42317(9) 0.5547(2) 0.0161(5) Uani 1 1 d . . . . .
C12 C 0.34862(13) 0.32963(12) 1.0623(3) 0.0294(7) Uani 1 1 d . . . . .
H12 H 0.364632 0.301028 1.051623 0.035 Uiso 1 1 calc R . . . .
C11 C 0.33078(14) 0.33355(14) 1.1564(3) 0.0346(8) Uani 1 1 d . . . . .
H11 H 0.334634 0.307623 1.210304 0.042 Uiso 1 1 calc R . . . .
C8 C 0.31879(13) 0.40867(12) 0.9984(3) 0.0273(6) Uani 1 1 d . . . . .
H8 H 0.314186 0.434509 0.943862 0.033 Uiso 1 1 calc R . . . .
C27 C 0.09204(12) 0.36304(12) 0.4758(3) 0.0275(6) Uani 1 1 d . . . . .
C25 C 0.16677(15) 0.42342(13) 0.2706(3) 0.0379(8) Uani 1 1 d . . . . .
H25A H 0.190541 0.401502 0.252392 0.057 Uiso 1 1 calc GR . . . .
H25B H 0.140094 0.435182 0.193941 0.057 Uiso 1 1 calc GR . . . .
H25C H 0.149259 0.406873 0.317532 0.057 Uiso 1 1 calc GR . . . .
C10 C 0.30736(15) 0.37493(15) 1.1726(3) 0.0389(8) Uani 1 1 d . . . . .
H10 H 0.295664 0.377620 1.238270 0.047 Uiso 1 1 calc R . . . .
C22 C 0.39961(13) 0.47469(14) 0.5004(3) 0.0334(7) Uani 1 1 d . . . . .
H22A H 0.383920 0.452120 0.433337 0.050 Uiso 1 1 calc GR . . . .
H22B H 0.436953 0.479419 0.514594 0.050 Uiso 1 1 calc GR . . . .
H22C H 0.380901 0.505012 0.478867 0.050 Uiso 1 1 calc GR . . . .
C2 C 0.46674(15) 0.32155(14) 0.9215(5) 0.0482(11) Uani 1 1 d . . . . .
H2 H 0.449318 0.300202 0.856518 0.058 Uiso 1 1 calc R . . . .
C23 C 0.22129(14) 0.49180(14) 0.2644(3) 0.0373(8) Uani 1 1 d . . . . .
H23A H 0.241205 0.519390 0.308614 0.056 Uiso 1 1 calc GR . . . .
H23B H 0.192378 0.502334 0.189792 0.056 Uiso 1 1 calc GR . . . .
H23C H 0.244839 0.470801 0.242622 0.056 Uiso 1 1 calc GR . . . .
C20 C 0.42712(13) 0.40923(13) 0.6483(3) 0.0317(7) Uani 1 1 d . . . . .
H20A H 0.431676 0.399077 0.730872 0.048 Uiso 1 1 calc GR . . . .
H20B H 0.461847 0.414656 0.644664 0.048 Uiso 1 1 calc GR . . . .
H20C H 0.408392 0.384558 0.589450 0.048 Uiso 1 1 calc GR . . . .
C26 C 0.16252(15) 0.49938(13) 0.3768(4) 0.0375(8) Uani 1 1 d . . . . .
H26A H 0.147015 0.483239 0.428521 0.056 Uiso 1 1 calc GR . . . .
H26B H 0.134271 0.510141 0.301406 0.056 Uiso 1 1 calc GR . . . .
H26C H 0.183109 0.526720 0.420807 0.056 Uiso 1 1 calc GR . . . .
C35 C 0.22672(16) 0.29439(13) 0.8707(3) 0.0355(8) Uani 1 1 d . . . . .
H35 H 0.251204 0.269665 0.907273 0.043 Uiso 1 1 calc R . . . .
C36 C 0.20424(16) 0.31898(15) 0.9387(3) 0.0410(9) Uani 1 1 d . . . . .
H36 H 0.213134 0.311086 1.022269 0.049 Uiso 1 1 calc R . . . .
Cl1 Cl 0.05153(19) 0.56668(19) 0.3474(7) 0.296(3) Uani 1 1 d . . . . .
C21 C 0.41882(14) 0.49194(13) 0.7188(3) 0.0355(8) Uani 1 1 d . . . . .
H21A H 0.399060 0.521686 0.695315 0.053 Uiso 1 1 calc GR . . . .
H21B H 0.455885 0.497516 0.731568 0.053 Uiso 1 1 calc GR . . . .
H21C H 0.416715 0.480073 0.794609 0.053 Uiso 1 1 calc GR . . . .
C38 C 0.15559(15) 0.36666(13) 0.7655(3) 0.0344(7) Uani 1 1 d . . . . .
H38 H 0.131245 0.391620 0.730289 0.041 Uiso 1 1 calc R . . . .
C6 C 0.46430(15) 0.38821(18) 1.0430(3) 0.0473(10) Uani 1 1 d . . . . .
H6 H 0.445238 0.412873 1.062452 0.057 Uiso 1 1 calc R . . . .
C37 C 0.16924(18) 0.35465(17) 0.8870(4) 0.0455(10) Uani 1 1 d . . . . .
H37 H 0.154044 0.371467 0.935075 0.055 Uiso 1 1 calc R . . . .
C32 C 0.06215(15) 0.32223(15) 0.4507(5) 0.0506(11) Uani 1 1 d . . . . .
H32 H 0.078964 0.292174 0.462468 0.061 Uiso 1 1 calc R . . . .
C9 C 0.30100(16) 0.41222(14) 1.0935(3) 0.0379(8) Uani 1 1 d . . . . .
H9 H 0.284391 0.440516 1.103914 0.046 Uiso 1 1 calc R . . . .
C30 C -0.01708(16) 0.36764(19) 0.3899(5) 0.0631(14) Uani 1 1 d . . . . .
H30 H -0.054528 0.369257 0.360726 0.076 Uiso 1 1 calc R . . . .
C28 C 0.06690(15) 0.40622(15) 0.4579(5) 0.0518(12) Uani 1 1 d . . . . .
H28 H 0.087018 0.434626 0.476066 0.062 Uiso 1 1 calc R . . . .
C4 C 0.54558(16) 0.3477(2) 1.0820(5) 0.0621(15) Uani 1 1 d . . . . .
H4 H 0.582260 0.344129 1.129201 0.075 Uiso 1 1 calc R . . . .
C29 C 0.01232(17) 0.40822(19) 0.4135(6) 0.0697(16) Uani 1 1 d . . . . .
H29 H -0.004906 0.438119 0.399189 0.084 Uiso 1 1 calc R . . . .
C31 C 0.00761(17) 0.32508(18) 0.4084(5) 0.0640(14) Uani 1 1 d . . . . .
H31 H -0.012767 0.296834 0.392142 0.077 Uiso 1 1 calc R . . . .
C3 C 0.52066(17) 0.31690(17) 0.9880(6) 0.0693(17) Uani 1 1 d . . . . .
H3 H 0.540112 0.292576 0.968478 0.083 Uiso 1 1 calc R . . . .
C33 C 0.17779(11) 0.34190(10) 0.6951(3) 0.0211(5) Uani 1 1 d . . . . .
C14 C 0.27133(11) 0.41172(9) 0.6652(2) 0.0171(5) Uani 1 1 d . . . . .
H14 H 0.262840 0.395954 0.726216 0.020 Uiso 1 1 calc R . . . .
C17 C 0.29549(11) 0.45704(10) 0.4907(3) 0.0199(5) Uani 1 1 d . . . . .
H17 H 0.303963 0.472857 0.429664 0.024 Uiso 1 1 calc R . . . .
C34 C 0.21361(13) 0.30574(11) 0.7485(3) 0.0260(6) Uani 1 1 d . . . . .
H34 H 0.229132 0.288770 0.701341 0.031 Uiso 1 1 calc R . . . .
C5 C 0.51795(17) 0.3836(2) 1.1083(4) 0.0641(16) Uani 1 1 d . . . . .
H5 H 0.535803 0.405390 1.171748 0.077 Uiso 1 1 calc R . . . .
C40 C 0.000000 0.2461(6) 0.750000 0.265(15) Uani 1 2 d S T P . .
H40A H 0.008495 0.225191 0.822097 0.318 Uiso 0.5 1 calc R . . . .
H40B H -0.008493 0.225191 0.677904 0.318 Uiso 0.5 1 calc R . . . .
C39 C 0.0056(10) 0.6030(5) 0.2938(16) 0.102(8) Uani 0.5 1 d . . . . .
H39 H -0.002123 0.628998 0.341979 0.123 Uiso 0.5 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Ag1 2.7266(8) . ?
I1 Ag2 2.8409(9) . ?
I1 Ag2 3.1401(8) 7_556 ?
O1 P1 1.641(2) . ?
O1 C15 1.399(3) . ?
P1 Ag2 2.4368(9) . ?
P1 C27 1.810(3) . ?
P1 C33 1.806(3) . ?
Ag1 I2 2.7308(7) . ?
Ag1 P2 2.4048(9) . ?
Ag1 Ag2 3.2379(8) 7_556 ?
I2 Ag2 2.8170(8) 7_556 ?
O2 P2 1.639(2) . ?
O2 C13 1.402(3) . ?
P2 C7 1.808(3) . ?
P2 C1 1.810(3) . ?
Cl2 C40 1.675(8) . ?
C13 C18 1.394(4) . ?
C13 C14 1.382(4) . ?
C18 C19 1.532(4) . ?
C18 C17 1.401(4) . ?
C16 C24 1.537(4) . ?
C16 C15 1.396(4) . ?
C16 C17 1.394(4) . ?
C24 C25 1.530(4) . ?
C24 C23 1.525(4) . ?
C24 C26 1.527(5) . ?
C7 C12 1.396(4) . ?
C7 C8 1.385(4) . ?
C19 C22 1.532(4) . ?
C19 C20 1.531(4) . ?
C19 C21 1.536(4) . ?
C1 C2 1.381(5) . ?
C1 C6 1.386(5) . ?
C15 C14 1.381(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.381(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.381(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(5) . ?
C27 C32 1.378(5) . ?
C27 C28 1.376(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.375(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.389(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C36 1.374(6) . ?
C35 C34 1.389(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.364(6) . ?
Cl1 C39 2.07(2) 2 ?
Cl1 C39 1.56(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C37 1.383(5) . ?
C38 C33 1.393(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.381(6) . ?
C37 H37 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.384(6) . ?
C9 H9 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.366(7) . ?
C30 C31 1.355(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.371(8) . ?
C4 C5 1.369(8) . ?
C29 H29 0.9500 . ?
C31 H31 0.9500 . ?
C3 H3 0.9500 . ?
C33 C34 1.389(4) . ?
C14 H14 0.9500 . ?
C17 H17 0.9500 . ?
C34 H34 0.9500 . ?
C5 H5 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C39 C39 0.96(3) 2 ?
C39 H39 1.0000 . ?

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 I1 Ag2 90.620(13) . . ?
Ag1 I1 Ag2 66.563(11) . 7_556 ?
Ag2 I1 Ag2 80.846(10) . 7_556 ?
C15 O1 P1 118.83(17) . . ?
O1 P1 Ag2 116.28(8) . . ?
O1 P1 C27 98.52(13) . . ?
O1 P1 C33 104.55(12) . . ?
C27 P1 Ag2 117.69(12) . . ?
C33 P1 Ag2 114.98(10) . . ?
C33 P1 C27 102.48(14) . . ?
I1 Ag1 I2 116.359(13) . . ?
I1 Ag1 Ag2 62.847(13) . 7_556 ?
I2 Ag1 Ag2 55.542(19) . 7_556 ?
P2 Ag1 I1 127.51(2) . . ?
P2 Ag1 I2 113.96(3) . . ?
P2 Ag1 Ag2 169.44(2) . 7_556 ?
Ag1 I2 Ag2 71.395(14) . 7_556 ?
C13 O2 P2 119.94(17) . . ?
O2 P2 Ag1 115.96(8) . . ?
O2 P2 C7 103.34(13) . . ?
O2 P2 C1 101.73(13) . . ?
C7 P2 Ag1 119.86(10) . . ?
C7 P2 C1 101.25(14) . . ?
C1 P2 Ag1 112.24(12) . . ?
I1 Ag2 I1 99.157(10) . 7_556 ?
I1 Ag2 Ag1 50.588(19) 7_556 7_556 ?
I1 Ag2 Ag1 99.405(11) . 7_556 ?
P1 Ag2 I1 123.04(2) . . ?
P1 Ag2 I1 105.92(3) . 7_556 ?
P1 Ag2 Ag1 135.83(2) . 7_556 ?
P1 Ag2 I2 117.28(2) . 7_556 ?
I2 Ag2 I1 105.740(15) 7_556 . ?
I2 Ag2 I1 102.096(15) 7_556 7_556 ?
I2 Ag2 Ag1 53.066(10) 7_556 7_556 ?
C18 C13 O2 119.4(2) . . ?
C14 C13 O2 118.8(2) . . ?
C14 C13 C18 121.7(2) . . ?
C13 C18 C19 123.3(2) . . ?
C13 C18 C17 115.2(2) . . ?
C17 C18 C19 121.5(2) . . ?
C15 C16 C24 123.0(3) . . ?
C17 C16 C24 121.7(2) . . ?
C17 C16 C15 115.2(2) . . ?
C25 C24 C16 110.8(2) . . ?
C23 C24 C16 111.9(3) . . ?
C23 C24 C25 107.2(3) . . ?
C23 C24 C26 107.3(3) . . ?
C26 C24 C16 109.2(3) . . ?
C26 C24 C25 110.4(3) . . ?
C12 C7 P2 118.2(2) . . ?
C8 C7 P2 122.7(2) . . ?
C8 C7 C12 119.1(3) . . ?
C18 C19 C21 109.7(2) . . ?
C22 C19 C18 112.2(2) . . ?
C22 C19 C21 108.0(3) . . ?
C20 C19 C18 109.9(2) . . ?
C20 C19 C22 106.7(3) . . ?
C20 C19 C21 110.4(3) . . ?
C2 C1 P2 119.0(3) . . ?
C2 C1 C6 119.0(3) . . ?
C6 C1 P2 122.0(3) . . ?
C16 C15 O1 120.1(2) . . ?
C14 C15 O1 118.1(2) . . ?
C14 C15 C16 121.7(2) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.1(3) . . ?
C11 C12 H12 119.9 . . ?
C12 C11 H11 119.8 . . ?
C12 C11 C10 120.4(3) . . ?
C10 C11 H11 119.8 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C32 C27 P1 117.0(3) . . ?
C28 C27 P1 123.9(3) . . ?
C28 C27 C32 119.1(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C11 C10 H10 120.1 . . ?
C9 C10 C11 119.9(3) . . ?
C9 C10 H10 120.1 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(5) . . ?
C3 C2 H2 119.7 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C34 119.9(3) . . ?
C34 C35 H35 120.0 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.4(3) . . ?
C37 C36 H36 119.8 . . ?
C39 Cl1 C39 26.2(11) . 2 ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C33 119.5(3) . . ?
C33 C38 H38 120.2 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.1(5) . . ?
C5 C6 H6 120.0 . . ?
C36 C37 C38 120.8(4) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C27 C32 H32 120.0 . . ?
C27 C32 C31 119.9(4) . . ?
C31 C32 H32 120.0 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(4) . . ?
C10 C9 H9 119.9 . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C31 C30 C29 119.5(4) . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 119.9(4) . . ?
C29 C28 H28 120.0 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C5 C4 C3 120.4(4) . . ?
C30 C29 C28 120.7(4) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C32 C31 H31 119.6 . . ?
C30 C31 C32 120.9(4) . . ?
C30 C31 H31 119.6 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(5) . . ?
C4 C3 H3 120.3 . . ?
C38 C33 P1 122.4(2) . . ?
C34 C33 P1 118.2(2) . . ?
C34 C33 C38 119.4(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14 119.8 . . ?
C18 C17 H17 117.1 . . ?
C16 C17 C18 125.8(3) . . ?
C16 C17 H17 117.1 . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.4(5) . . ?
C4 C5 H5 119.8 . . ?
Cl2 C40 Cl2 121.9(10) . 2_556 ?
Cl2 C40 H40A 106.8 2_556 . ?
Cl2 C40 H40A 106.8 . . ?
Cl2 C40 H40B 106.8 . . ?
Cl2 C40 H40B 106.8 2_556 . ?
H40A C40 H40B 106.7 . . ?
Cl1 C39 Cl1 104.3(9) . 2 ?
Cl1 C39 H39 124.4 . . ?
Cl1 C39 H39 124.4 2 . ?
C39 C39 Cl1 108(3) 2 . ?
C39 C39 Cl1 45.6(19) 2 2 ?
C39 C39 H39 124.4 2 . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_mg_rp_c_bpy_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2244752'
loop_
_audit_author_name
_audit_author_address
'Moushakhi Ghosh'
;Doctoral Student
India
;
_audit_update_record             
;
2024-03-30 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C106 H104 Cu3 N6 O4 P4), 2(C H2 Cl2), 4(B F4), B2 F8 H O'
_chemical_formula_sum            'C214 H213 B6 Cl4 Cu6 F24 N12 O9 P8'
_chemical_formula_weight         4388.61
_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'
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'
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      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                   13.814(5)
_cell_length_b                   16.572(6)
_cell_length_c                   23.261(8)
_cell_angle_alpha                93.161(10)
_cell_angle_beta                 90.315(11)
_cell_angle_gamma                103.514(10)
_cell_volume                     5169(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9113
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.73
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.882
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1297 before and 0.0850 after correction. The Ratio of minimum to maximum transmission is 0.8235. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2261
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2358
_diffrn_reflns_av_unetI/netI     0.1366
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            178187
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.191
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10788
_reflns_number_total             18187
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1292
_refine_ls_number_reflns         18187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1676
_refine_ls_R_factor_gt           0.0922
_refine_ls_restrained_S_all      1.074
_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)+(0.0355P)²+46.3381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.2026
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Sof(F9)=1-FVAR(1)
 Sof(F6)=FVAR(1)
 Fixed Sof: O5(0.5) H6(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C03R(H03A,H03B)
3.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C27(H27), C24(H24), C4(H4), C22(H22), C14(H14), C12(H12), C13(H13),
 C18(H18), C76(H76), C10(H10), C70(H70), C15(H15), C49(H49), C19(H19), C97(H97),
  C7(H7), C9(H9), C2(H2), C1(H1), C48(H48), C3(H3), C20(H20), C61(H61),
 C60(H60), C8(H8), C66(H66), C51(H51), C21(H21), C106(H106), C44(H44), C64(H64),
  C69(H69), C73(H73), C50(H50), C02I(H02I), C45(H45), C47(H47), C52(H52),
 C38(H38), C68(H68), C42(H42), C105(H105), C62(H62), C90(H90), C40(H40),
 C93(H93), C103(H103), C55(H55), C63(H63), C67(H67), C46(H46), C39(H39),
 C104(H104), C96(H96), C86(H86), C98(H98), C88(H88), C99(H99), C100(H100),
 C87(H87), C57(H57), C95(H95), C41(H41), C89(H89), C56(H56), C94(H94), C58(H58)
3.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C35(H35A,H35B,H35C), C79(H79A,H79B,H79C), C80(H80A,H80B,
 H80C), C34(H34A,H34B,H34C), C31(H31A,H31B,H31C), C36(H36A,H36B,H36C), C82(H82A,
 H82B,H82C), C78(H78A,H78B,H78C), C32(H32A,H32B,H32C), C83(H83A,H83B,H83C),
 C84(H84A,H84B,H84C)
3.d Idealised tetrahedral OH refined as rotating group:
 O5(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.61546(6) 0.81980(5) 0.87206(4) 0.0144(2) Uani 1 1 d . . . . .
Cu2 Cu 0.41513(7) 0.43039(6) 0.69009(4) 0.0267(3) Uani 1 1 d . . . . .
Cu3 Cu 0.82245(8) 0.93971(6) 0.59702(5) 0.0320(3) Uani 1 1 d . . . . .
P2 P 0.54596(13) 0.68372(11) 0.85932(8) 0.0125(4) Uani 1 1 d . . . . .
P3 P 0.35445(14) 0.36235(12) 0.76152(9) 0.0183(5) Uani 1 1 d . . . . .
P1 P 0.63794(14) 0.89643(11) 0.79575(9) 0.0161(4) Uani 1 1 d . . . . .
P4 P 0.75464(18) 1.04178(14) 0.58501(9) 0.0292(5) Uani 1 1 d . . . . .
Cl2 Cl 0.2432(2) 0.6839(2) 0.99620(18) 0.0913(12) Uani 1 1 d . . . . .
Cl1 Cl 0.0342(2) 0.6156(2) 1.00509(14) 0.0851(11) Uani 1 1 d . . . . .
O3 O 0.6258(3) 0.6327(3) 0.8327(2) 0.0154(11) Uani 1 1 d . . . . .
O4 O 0.4383(3) 0.3475(3) 0.8088(2) 0.0152(11) Uani 1 1 d . . . . .
F1 F 0.1403(3) 0.9392(3) 0.8611(2) 0.0386(12) Uani 1 1 d . . . . .
F4 F 0.1223(4) 0.8790(3) 0.9474(2) 0.0400(13) Uani 1 1 d . . . . .
O1 O 0.7806(4) 1.1218(3) 0.6314(2) 0.0275(13) Uani 1 1 d . . . . .
O2 O 0.7307(4) 0.9772(3) 0.8076(2) 0.0204(12) Uani 1 1 d . . . . .
F2 F 0.0160(4) 0.8273(4) 0.8735(2) 0.0541(15) Uani 1 1 d . . . . .
N1 N 0.5289(4) 0.8668(3) 0.9320(3) 0.0162(14) Uani 1 1 d . . . . .
N2 N 0.7164(4) 0.8532(3) 0.9385(3) 0.0148(14) Uani 1 1 d . . . . .
F3 F 0.1778(5) 0.8150(4) 0.8716(3) 0.0697(19) Uani 1 1 d . . . . .
N4 N 0.5526(5) 0.4767(4) 0.6606(3) 0.0244(16) Uani 1 1 d . . . . .
F7 F 0.0927(4) 0.6329(3) 0.6313(3) 0.0655(18) Uani 1 1 d . . . . .
N6 N 0.9093(5) 0.8994(4) 0.6533(3) 0.0263(16) Uani 1 1 d . . . . .
C28 C 0.7111(5) 0.5236(4) 0.8390(3) 0.0141(16) Uani 1 1 d . . . . .
C16 C 0.4094(5) 0.5705(4) 0.9257(3) 0.0160(17) Uani 1 1 d . . . . .
H16 H 0.372513 0.550099 0.891238 0.019 Uiso 1 1 calc R . . . .
F13 F 0.4055(5) 0.1892(4) 0.5678(3) 0.0730(19) Uani 1 1 d . . . . .
C11 C 0.4962(5) 0.6326(4) 0.9237(3) 0.0138(16) Uani 1 1 d . . . . .
N3 N 0.3744(5) 0.4826(4) 0.6214(3) 0.0268(16) Uani 1 1 d . . . . .
C23 C 0.6213(5) 0.5472(4) 0.8311(3) 0.0138(16) Uani 1 1 d . . . . .
C27 C 0.7037(5) 0.4379(4) 0.8332(3) 0.0139(16) Uani 1 1 d . . . . .
H27 H 0.763673 0.419909 0.837200 0.017 Uiso 1 1 calc R . . . .
C26 C 0.6163(5) 0.3762(4) 0.8222(3) 0.0139(16) Uani 1 1 d . . . . .
C71 C 0.7791(5) 1.0434(4) 0.7754(3) 0.0154(17) Uani 1 1 d . . . . .
C24 C 0.5329(5) 0.4901(4) 0.8209(3) 0.0139(16) Uani 1 1 d . . . . .
H24 H 0.473241 0.508522 0.816438 0.017 Uiso 1 1 calc R . . . .
C17 C 0.4430(5) 0.6641(4) 0.8077(3) 0.0127(16) Uani 1 1 d . . . . .
C5 C 0.6823(5) 0.8863(4) 0.9855(3) 0.0154(16) Uani 1 1 d . . . . .
C25 C 0.5295(5) 0.4049(4) 0.8168(3) 0.0168(17) Uani 1 1 d . . . . .
C4 C 0.7419(6) 0.9193(5) 1.0330(4) 0.028(2) Uani 1 1 d . . . . .
H4 H 0.715421 0.944246 1.065123 0.034 Uiso 1 1 calc R . . . .
C77 C 0.8876(5) 1.0987(4) 0.8668(3) 0.0190(17) Uani 1 1 d . . . . .
C22 C 0.4584(6) 0.6504(4) 0.7497(3) 0.0183(17) Uani 1 1 d . . . . .
H22 H 0.519945 0.639543 0.737557 0.022 Uiso 1 1 calc R . . . .
C14 C 0.4305(6) 0.5667(5) 1.0276(3) 0.0233(19) Uani 1 1 d . . . . .
H14 H 0.408131 0.543726 1.063079 0.028 Uiso 1 1 calc R . . . .
C29 C 0.8110(5) 0.5837(5) 0.8534(3) 0.0232(18) Uani 1 1 d . . . . .
C12 C 0.5493(6) 0.6610(4) 0.9746(3) 0.0188(17) Uani 1 1 d . . . . .
H12 H 0.608787 0.703448 0.973690 0.023 Uiso 1 1 calc R . . . .
C13 C 0.5171(6) 0.6287(5) 1.0264(3) 0.0214(18) Uani 1 1 d . . . . .
H13 H 0.554056 0.648780 1.060901 0.026 Uiso 1 1 calc R . . . .
C18 C 0.3501(5) 0.6784(4) 0.8245(3) 0.0189(18) Uani 1 1 d . . . . .
H18 H 0.337697 0.687696 0.864119 0.023 Uiso 1 1 calc R . . . .
C30 C 0.8401(6) 0.6442(5) 0.8059(4) 0.031(2) Uani 1 1 d . . . . .
H30A H 0.846463 0.613146 0.769600 0.047 Uiso 1 1 calc GR . . . .
H30B H 0.903805 0.682940 0.816130 0.047 Uiso 1 1 calc GR . . . .
H30C H 0.788597 0.675405 0.801480 0.047 Uiso 1 1 calc GR . . . .
C76 C 0.7548(5) 1.0498(4) 0.7192(3) 0.0178(17) Uani 1 1 d . . . . .
H76 H 0.702587 1.008727 0.700796 0.021 Uiso 1 1 calc R . . . .
C10 C 0.4310(5) 0.8678(4) 0.9267(4) 0.0206(18) Uani 1 1 d . . . . .
H10 H 0.398499 0.853852 0.890230 0.025 Uiso 1 1 calc R . . . .
C35 C 0.5567(6) 0.2376(5) 0.8628(3) 0.0228(18) Uani 1 1 d . . . . .
H35A H 0.583901 0.262305 0.900405 0.034 Uiso 1 1 calc GR . . . .
H35B H 0.559461 0.178928 0.859524 0.034 Uiso 1 1 calc GR . . . .
H35C H 0.487445 0.241790 0.858901 0.034 Uiso 1 1 calc GR . . . .
C6 C 0.5744(5) 0.8872(4) 0.9839(3) 0.0144(16) Uiso 1 1 d . . . . .
C53 C 0.5520(6) 0.5109(5) 0.6094(3) 0.0230(18) Uani 1 1 d . . . . .
C70 C 0.7099(6) 0.7817(5) 0.7321(4) 0.0248(19) Uani 1 1 d . . . . .
H70 H 0.744290 0.777714 0.766861 0.030 Uiso 1 1 calc R . . . .
C75 C 0.8055(6) 1.1153(5) 0.6888(3) 0.0228(18) Uani 1 1 d . . . . .
C33 C 0.6184(5) 0.2840(4) 0.8150(3) 0.0159(16) Uiso 1 1 d . . . . .
C65 C 0.6541(5) 0.8412(4) 0.7285(3) 0.0187(17) Uani 1 1 d . . . . .
C15 C 0.3765(6) 0.5381(5) 0.9773(3) 0.0208(18) Uani 1 1 d . . . . .
H15 H 0.316566 0.496174 0.978356 0.025 Uiso 1 1 calc R . . . .
C49 C 0.6397(6) 0.4651(5) 0.6806(4) 0.030(2) Uani 1 1 d . . . . .
H49 H 0.640643 0.440878 0.716619 0.036 Uiso 1 1 calc R . . . .
C59 C 0.5269(5) 0.9341(4) 0.7833(3) 0.0166(17) Uani 1 1 d . . . . .
C79 C 0.7991(6) 1.0930(5) 0.9070(3) 0.0253(19) Uani 1 1 d . . . . .
H79A H 0.750230 1.040405 0.898238 0.038 Uiso 1 1 calc GR . . . .
H79B H 0.768112 1.139514 0.901306 0.038 Uiso 1 1 calc GR . . . .
H79C H 0.822334 1.095392 0.947052 0.038 Uiso 1 1 calc GR . . . .
C19 C 0.2771(6) 0.6790(5) 0.7840(4) 0.0254(19) Uani 1 1 d . . . . .
H19 H 0.214763 0.688471 0.795828 0.031 Uiso 1 1 calc R . . . .
C97 C 0.5715(7) 0.9468(6) 0.5506(4) 0.036(2) Uani 1 1 d . . . . .
H97 H 0.607498 0.919281 0.524463 0.043 Uiso 1 1 calc R . . . .
C7 C 0.5231(6) 0.9067(5) 1.0317(3) 0.026(2) Uani 1 1 d . . . . .
H7 H 0.555800 0.918996 1.068259 0.032 Uiso 1 1 calc R . . . .
C80 C 0.9319(6) 1.0232(4) 0.8721(3) 0.0226(18) Uani 1 1 d . . . . .
H80A H 0.947968 1.018081 0.912612 0.034 Uiso 1 1 calc GR . . . .
H80B H 0.992583 1.030155 0.849482 0.034 Uiso 1 1 calc GR . . . .
H80C H 0.883437 0.973022 0.857595 0.034 Uiso 1 1 calc GR . . . .
C9 C 0.3780(6) 0.8883(5) 0.9728(4) 0.028(2) Uani 1 1 d . . . . .
H9 H 0.309836 0.888886 0.968045 0.033 Uiso 1 1 calc R . . . .
C2 C 0.8772(6) 0.8803(5) 0.9847(3) 0.027(2) Uani 1 1 d . . . . .
H2 H 0.944831 0.876821 0.983231 0.032 Uiso 1 1 calc R . . . .
C1 C 0.8126(5) 0.8503(5) 0.9386(3) 0.0212(18) Uani 1 1 d . . . . .
H1 H 0.837637 0.826511 0.905404 0.025 Uiso 1 1 calc R . . . .
C48 C 0.2506(6) 0.3786(5) 0.8632(3) 0.0252(19) Uani 1 1 d . . . . .
H48 H 0.288127 0.344534 0.880148 0.030 Uiso 1 1 calc R . . . .
C3 C 0.8417(6) 0.9153(5) 1.0327(4) 0.033(2) Uani 1 1 d . . . . .
H3 H 0.884211 0.936310 1.065028 0.039 Uiso 1 1 calc R . . . .
N0AA N 0.8351(5) 0.8344(4) 0.5521(3) 0.0314(17) Uani 1 1 d . . . . .
C43 C 0.2678(5) 0.4024(4) 0.8068(3) 0.0218(18) Uani 1 1 d . . . . .
C72 C 0.8554(5) 1.1025(4) 0.8039(3) 0.0152(16) Uani 1 1 d . . . . .
C20 C 0.2943(6) 0.6660(5) 0.7265(4) 0.027(2) Uani 1 1 d . . . . .
H20 H 0.243861 0.666404 0.698668 0.032 Uiso 1 1 calc R . . . .
C61 C 0.3486(6) 0.8973(5) 0.7671(4) 0.028(2) Uani 1 1 d . . . . .
H61 H 0.289502 0.856522 0.756910 0.034 Uiso 1 1 calc R . . . .
C60 C 0.4399(6) 0.8761(5) 0.7679(3) 0.026(2) Uani 1 1 d . . . . .
H60 H 0.442740 0.820400 0.757696 0.032 Uiso 1 1 calc R . . . .
C8 C 0.4243(6) 0.9080(5) 1.0257(4) 0.028(2) Uani 1 1 d . . . . .
H8 H 0.388488 0.922449 1.057945 0.034 Uiso 1 1 calc R . . . .
C66 C 0.6036(6) 0.8456(5) 0.6766(4) 0.029(2) Uani 1 1 d . . . . .
H66 H 0.565627 0.886127 0.673490 0.035 Uiso 1 1 calc R . . . .
C34 C 0.5774(6) 0.2481(5) 0.7551(3) 0.0265(19) Uani 1 1 d . . . . .
H34A H 0.507702 0.251115 0.751379 0.040 Uiso 1 1 calc GR . . . .
H34B H 0.581895 0.189959 0.750161 0.040 Uiso 1 1 calc GR . . . .
H34C H 0.616581 0.280252 0.725476 0.040 Uiso 1 1 calc GR . . . .
C101 C 0.8882(6) 0.7897(5) 0.5806(4) 0.029(2) Uani 1 1 d . . . . .
C51 C 0.7257(7) 0.5204(5) 0.5987(4) 0.034(2) Uani 1 1 d . . . . .
H51 H 0.784874 0.535053 0.577219 0.041 Uiso 1 1 calc R . . . .
C92 C 0.6218(6) 1.0146(5) 0.5856(3) 0.029(2) Uani 1 1 d . . . . .
C21 C 0.3859(6) 0.6522(4) 0.7091(3) 0.0234(19) Uani 1 1 d . . . . .
H21 H 0.398325 0.644130 0.669328 0.028 Uiso 1 1 calc R . . . .
C106 C 0.9442(6) 0.9348(5) 0.7055(4) 0.031(2) Uani 1 1 d . . . . .
H106 H 0.934802 0.988651 0.715906 0.037 Uiso 1 1 calc R . . . .
C44 C 0.2157(6) 0.4549(5) 0.7838(4) 0.0258(19) Uani 1 1 d . . . . .
H44 H 0.229319 0.472797 0.745945 0.031 Uiso 1 1 calc R . . . .
C31 C 0.8040(6) 0.6313(5) 0.9114(4) 0.028(2) Uani 1 1 d . . . . .
H31A H 0.750713 0.661029 0.909061 0.043 Uiso 1 1 calc GR . . . .
H31B H 0.867486 0.671287 0.920242 0.043 Uiso 1 1 calc GR . . . .
H31C H 0.789502 0.591932 0.941913 0.043 Uiso 1 1 calc GR . . . .
C36 C 0.7237(6) 0.2728(5) 0.8218(4) 0.028(2) Uani 1 1 d . . . . .
H36A H 0.766206 0.303753 0.792950 0.041 Uiso 1 1 calc GR . . . .
H36B H 0.723343 0.213688 0.816564 0.041 Uiso 1 1 calc GR . . . .
H36C H 0.749630 0.293859 0.860472 0.041 Uiso 1 1 calc GR . . . .
C64 C 0.5227(6) 1.0161(5) 0.7969(3) 0.0253(19) Uani 1 1 d . . . . .
H64 H 0.581779 1.056931 0.807103 0.030 Uiso 1 1 calc R . . . .
C74 C 0.8815(6) 1.1784(5) 0.7141(3) 0.0214(18) Uani 1 1 d . . . . .
C69 C 0.7151(6) 0.7281(5) 0.6846(4) 0.032(2) Uani 1 1 d . . . . .
H69 H 0.753517 0.687718 0.687075 0.038 Uiso 1 1 calc R . . . .
C73 C 0.9037(5) 1.1677(5) 0.7717(3) 0.0206(18) Uani 1 1 d . . . . .
H73 H 0.956076 1.208510 0.790244 0.025 Uiso 1 1 calc R . . . .
C50 C 0.7271(6) 0.4866(5) 0.6515(4) 0.034(2) Uani 1 1 d . . . . .
H50 H 0.787414 0.478478 0.667385 0.041 Uiso 1 1 calc R . . . .
C82 C 0.8640(7) 1.3021(5) 0.6606(4) 0.043(2) Uani 1 1 d . . . . .
H82A H 0.816007 1.266558 0.633352 0.064 Uiso 1 1 calc GR . . . .
H82B H 0.900445 1.351018 0.641537 0.064 Uiso 1 1 calc GR . . . .
H82C H 0.828542 1.319830 0.693571 0.064 Uiso 1 1 calc GR . . . .
C02I C 0.9040(7) 0.7170(6) 0.5563(4) 0.039(2) Uani 1 1 d . . . . .
H02I H 0.944006 0.687189 0.575583 0.047 Uiso 1 1 calc R . . . .
C78 C 0.9659(6) 1.1764(5) 0.8880(4) 0.027(2) Uani 1 1 d . . . . .
H78A H 0.939537 1.225793 0.883634 0.041 Uiso 1 1 calc GR . . . .
H78B H 1.026209 1.180767 0.865257 0.041 Uiso 1 1 calc GR . . . .
H78C H 0.982031 1.172478 0.928682 0.041 Uiso 1 1 calc GR . . . .
C37 C 0.2893(6) 0.2556(5) 0.7433(4) 0.0234(19) Uani 1 1 d . . . . .
C45 C 0.1433(6) 0.4818(5) 0.8158(4) 0.037(2) Uani 1 1 d . . . . .
H45 H 0.107190 0.517443 0.799478 0.044 Uiso 1 1 calc R . . . .
C47 C 0.1761(6) 0.4066(5) 0.8945(4) 0.034(2) Uani 1 1 d . . . . .
H47 H 0.162176 0.389781 0.932527 0.040 Uiso 1 1 calc R . . . .
C52 C 0.6370(7) 0.5324(5) 0.5777(4) 0.035(2) Uani 1 1 d . . . . .
H52 H 0.634574 0.555526 0.541439 0.043 Uiso 1 1 calc R . . . .
C38 C 0.3038(7) 0.2244(5) 0.6880(4) 0.034(2) Uani 1 1 d . . . . .
H38 H 0.347053 0.257922 0.662532 0.041 Uiso 1 1 calc R . . . .
C68 C 0.6657(7) 0.7331(5) 0.6348(4) 0.033(2) Uani 1 1 d . . . . .
H68 H 0.670130 0.696188 0.602709 0.040 Uiso 1 1 calc R . . . .
C42 C 0.2276(7) 0.2051(5) 0.7793(4) 0.038(2) Uani 1 1 d . . . . .
H42 H 0.217801 0.225868 0.817146 0.045 Uiso 1 1 calc R . . . .
C105 C 0.9921(7) 0.8977(5) 0.7438(4) 0.035(2) Uani 1 1 d . . . . .
H105 H 1.013546 0.924801 0.780284 0.041 Uiso 1 1 calc R . . . .
C91 C 0.7868(7) 1.0961(6) 0.5196(4) 0.036(2) Uani 1 1 d . . . . .
C32 C 0.8971(6) 0.5396(5) 0.8598(4) 0.033(2) Uani 1 1 d . . . . .
H32A H 0.882620 0.501434 0.891038 0.050 Uiso 1 1 calc GR . . . .
H32B H 0.959241 0.581085 0.868714 0.050 Uiso 1 1 calc GR . . . .
H32C H 0.903878 0.508170 0.823702 0.050 Uiso 1 1 calc GR . . . .
C62 C 0.3446(7) 0.9793(5) 0.7812(4) 0.036(2) Uani 1 1 d . . . . .
H62 H 0.282682 0.994888 0.781221 0.043 Uiso 1 1 calc R . . . .
C90 C 0.8386(6) 1.0631(6) 0.4778(4) 0.036(2) Uani 1 1 d . . . . .
H90 H 0.860537 1.013937 0.483691 0.043 Uiso 1 1 calc R . . . .
C81 C 0.9379(6) 1.2530(5) 0.6817(4) 0.031(2) Uani 1 1 d . . . . .
C40 C 0.1919(6) 0.0949(5) 0.7070(5) 0.040(2) Uani 1 1 d . . . . .
H40 H 0.157197 0.040281 0.694457 0.048 Uiso 1 1 calc R . . . .
C93 C 0.5659(7) 1.0564(6) 0.6212(4) 0.040(2) Uani 1 1 d . . . . .
H93 H 0.598706 1.104726 0.643758 0.048 Uiso 1 1 calc R . . . .
C54 C 0.4531(7) 0.5233(5) 0.5914(4) 0.030(2) Uani 1 1 d . . . . .
C102 C 0.9258(6) 0.8241(5) 0.6383(4) 0.030(2) Uani 1 1 d . . . . .
C103 C 0.9741(6) 0.7824(5) 0.6752(4) 0.034(2) Uani 1 1 d . . . . .
H103 H 0.983412 0.728758 0.664108 0.041 Uiso 1 1 calc R . . . .
C55 C 0.2821(7) 0.4917(6) 0.6076(4) 0.037(2) Uani 1 1 d . . . . .
H55 H 0.226559 0.461530 0.627448 0.045 Uiso 1 1 calc R . . . .
C63 C 0.4321(6) 1.0376(5) 0.7954(4) 0.032(2) Uani 1 1 d . . . . .
H63 H 0.429639 1.093709 0.804268 0.038 Uiso 1 1 calc R . . . .
B1 B 0.1141(7) 0.8631(6) 0.8882(4) 0.028(2) Uani 1 1 d . . . . .
C67 C 0.6088(7) 0.7914(5) 0.6301(4) 0.033(2) Uani 1 1 d . . . . .
H67 H 0.573741 0.793885 0.595241 0.040 Uiso 1 1 calc R . . . .
C46 C 0.1237(6) 0.4575(5) 0.8707(4) 0.035(2) Uani 1 1 d . . . . .
H46 H 0.073773 0.475838 0.892145 0.042 Uiso 1 1 calc R . . . .
C39 C 0.2536(7) 0.1424(5) 0.6702(4) 0.041(2) Uani 1 1 d . . . . .
H39 H 0.262879 0.120478 0.632521 0.050 Uiso 1 1 calc R . . . .
C104 C 1.0090(6) 0.8210(5) 0.7293(4) 0.035(2) Uani 1 1 d . . . . .
H104 H 1.043376 0.794528 0.755047 0.042 Uiso 1 1 calc R . . . .
C96 C 0.4697(8) 0.9196(6) 0.5537(4) 0.048(3) Uani 1 1 d . . . . .
H96 H 0.435523 0.872657 0.530301 0.057 Uiso 1 1 calc R . . . .
C86 C 0.7608(7) 1.1717(6) 0.5122(4) 0.041(2) Uani 1 1 d . . . . .
H86 H 0.725645 1.194736 0.541297 0.049 Uiso 1 1 calc R . . . .
C98 C 0.7939(7) 0.8047(6) 0.5006(4) 0.045(3) Uani 1 1 d . . . . .
H98 H 0.756023 0.836360 0.481283 0.054 Uiso 1 1 calc R . . . .
C83 C 1.0158(8) 1.3134(6) 0.7207(4) 0.056(3) Uani 1 1 d . . . . .
H83A H 0.983063 1.332690 0.754208 0.084 Uiso 1 1 calc GR . . . .
H83B H 1.048156 1.361145 0.699007 0.084 Uiso 1 1 calc GR . . . .
H83C H 1.065975 1.284820 0.733537 0.084 Uiso 1 1 calc GR . . . .
C88 C 0.8343(7) 1.1778(6) 0.4187(4) 0.044(2) Uani 1 1 d . . . . .
H88 H 0.850431 1.204663 0.383838 0.053 Uiso 1 1 calc R . . . .
C99 C 0.8035(8) 0.7312(6) 0.4746(4) 0.050(3) Uani 1 1 d . . . . .
H99 H 0.772098 0.711142 0.438531 0.060 Uiso 1 1 calc R . . . .
C100 C 0.8603(8) 0.6872(6) 0.5026(4) 0.048(3) Uani 1 1 d . . . . .
H100 H 0.870012 0.636416 0.485384 0.058 Uiso 1 1 calc R . . . .
C87 C 0.7870(7) 1.2131(6) 0.4616(4) 0.045(3) Uani 1 1 d . . . . .
H87 H 0.772025 1.265510 0.456916 0.054 Uiso 1 1 calc R . . . .
C57 C 0.3472(7) 0.5867(6) 0.5371(4) 0.043(3) Uani 1 1 d . . . . .
H57 H 0.338521 0.624427 0.509258 0.052 Uiso 1 1 calc R . . . .
C95 C 0.4172(8) 0.9607(6) 0.5908(5) 0.048(3) Uani 1 1 d . . . . .
H95 H 0.347024 0.941058 0.592991 0.058 Uiso 1 1 calc R . . . .
C41 C 0.1790(7) 0.1241(5) 0.7615(5) 0.045(3) Uani 1 1 d . . . . .
H41 H 0.137280 0.089580 0.787219 0.054 Uiso 1 1 calc R . . . .
C89 C 0.8582(7) 1.1034(6) 0.4267(4) 0.047(3) Uani 1 1 d . . . . .
H89 H 0.889051 1.078506 0.396440 0.056 Uiso 1 1 calc R . . . .
C56 C 0.2659(7) 0.5431(6) 0.5659(4) 0.041(2) Uani 1 1 d . . . . .
H56 H 0.200590 0.548496 0.557066 0.049 Uiso 1 1 calc R . . . .
C94 C 0.4638(7) 1.0287(7) 0.6242(4) 0.049(3) Uani 1 1 d . . . . .
H94 H 0.426740 1.056730 0.649290 0.059 Uiso 1 1 calc R . . . .
C58 C 0.4408(8) 0.5751(5) 0.5488(4) 0.040(2) Uani 1 1 d . . . . .
H58 H 0.496416 0.602565 0.527796 0.048 Uiso 1 1 calc R . . . .
C84 C 0.9940(8) 1.2242(7) 0.6313(4) 0.060(3) Uani 1 1 d . . . . .
H84A H 1.039007 1.191630 0.645445 0.090 Uiso 1 1 calc GR . . . .
H84B H 1.032694 1.272740 0.612713 0.090 Uiso 1 1 calc GR . . . .
H84C H 0.946299 1.189718 0.603411 0.090 Uiso 1 1 calc GR . . . .
F8 F 0.0823(6) 0.5126(6) 0.6626(7) 0.199(7) Uani 1 1 d . . . . .
C03R C 0.1247(7) 0.6937(6) 0.9773(5) 0.053(3) Uani 1 1 d . . . . .
H03A H 0.115660 0.748535 0.992303 0.064 Uiso 1 1 calc R . . . .
H03B H 0.117499 0.690940 0.934863 0.064 Uiso 1 1 calc R . . . .
B3 B 0.4707(12) 0.2609(8) 0.5565(6) 0.058(4) Uani 1 1 d . . . . .
F12 F 0.4370(8) 0.3249(5) 0.5652(8) 0.229(9) Uani 1 1 d . . . . .
B2 B 0.0343(10) 0.5612(9) 0.6510(8) 0.071(5) Uani 1 1 d . . . . .
F11 F 0.5053(15) 0.2583(6) 0.5111(6) 0.262(11) Uani 1 1 d . . . . .
F6 F -0.0189(14) 0.5214(11) 0.5994(6) 0.153(12) Uani 0.55(2) 1 d . . P A 1
F10 F 0.5446(14) 0.2748(9) 0.5895(11) 0.312(13) Uani 1 1 d . . . . .
F5 F -0.0485(7) 0.5704(6) 0.6646(9) 0.185(7) Uani 1 1 d . . . . .
F9 F 0.021(4) 0.580(4) 0.7079(10) 0.39(4) Uani 0.45(2) 1 d . . P A 2
O5 O -0.0474(16) 0.500(3) 0.5105(10) 0.24(2) Uani 0.5 1 d . . P . .
H6 H -0.049954 0.487273 0.545081 0.353 Uiso 0.5 1 calc GR . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P2 2.238(2) . ?
Cu1 P1 2.220(2) . ?
Cu1 N1 2.076(6) . ?
Cu1 N2 2.039(6) . ?
Cu2 P3 2.125(2) . ?
Cu2 N4 2.014(7) . ?
Cu2 N3 1.998(7) . ?
Cu3 P4 2.146(2) . ?
Cu3 N6 2.014(6) . ?
Cu3 N0AA 2.027(7) . ?
P2 O3 1.643(5) . ?
P2 C11 1.820(7) . ?
P2 C17 1.814(7) . ?
P3 O4 1.661(5) . ?
P3 C43 1.814(8) . ?
P3 C37 1.813(8) . ?
P1 O2 1.632(5) . ?
P1 C65 1.811(8) . ?
P1 C59 1.814(7) . ?
P4 O1 1.633(6) . ?
P4 C92 1.784(9) . ?
P4 C91 1.815(9) . ?
Cl2 C03R 1.738(10) . ?
Cl1 C03R 1.732(10) . ?
O3 C23 1.403(8) . ?
O4 C25 1.396(9) . ?
F1 B1 1.411(11) . ?
F4 B1 1.388(10) . ?
O1 C75 1.393(9) . ?
O2 C71 1.401(8) . ?
F2 B1 1.379(11) . ?
N1 C10 1.361(9) . ?
N1 C6 1.347(9) . ?
N2 C5 1.334(9) . ?
N2 C1 1.340(9) . ?
F3 B1 1.362(10) . ?
N4 C53 1.346(10) . ?
N4 C49 1.348(10) . ?
F7 B2 1.374(13) . ?
N6 C106 1.353(10) . ?
N6 C102 1.347(10) . ?
C28 C23 1.399(9) . ?
C28 C27 1.399(9) . ?
C28 C29 1.525(10) . ?
C16 C11 1.388(10) . ?
C16 C15 1.378(10) . ?
F13 B3 1.353(13) . ?
C11 C12 1.389(10) . ?
N3 C54 1.356(10) . ?
N3 C55 1.357(11) . ?
C23 C24 1.369(10) . ?
C27 C26 1.400(10) . ?
C26 C25 1.397(10) . ?
C26 C33 1.535(10) . ?
C71 C76 1.364(10) . ?
C71 C72 1.395(10) . ?
C24 C25 1.399(10) . ?
C17 C22 1.383(10) . ?
C17 C18 1.411(10) . ?
C5 C4 1.382(11) . ?
C5 C6 1.495(10) . ?
C4 C3 1.396(11) . ?
C77 C79 1.531(10) . ?
C77 C80 1.524(10) . ?
C77 C72 1.536(10) . ?
C77 C78 1.531(10) . ?
C22 C21 1.379(10) . ?
C14 C13 1.385(11) . ?
C14 C15 1.384(11) . ?
C29 C30 1.525(10) . ?
C29 C31 1.540(11) . ?
C29 C32 1.545(10) . ?
C12 C13 1.379(10) . ?
C18 C19 1.378(10) . ?
C76 C75 1.379(10) . ?
C10 C9 1.373(11) . ?
C35 C33 1.534(10) . ?
C6 C7 1.386(10) . ?
C53 C52 1.376(11) . ?
C53 C54 1.490(11) . ?
C70 C65 1.391(10) . ?
C70 C69 1.392(11) . ?
C75 C74 1.398(11) . ?
C33 C34 1.535(10) . ?
C33 C36 1.517(10) . ?
C65 C66 1.404(11) . ?
C49 C50 1.370(11) . ?
C59 C60 1.384(10) . ?
C59 C64 1.392(10) . ?
C19 C20 1.372(11) . ?
C97 C92 1.392(12) . ?
C97 C96 1.377(13) . ?
C7 C8 1.377(11) . ?
C9 C8 1.371(12) . ?
C2 C1 1.386(11) . ?
C2 C3 1.375(11) . ?
C48 C43 1.396(11) . ?
C48 C47 1.413(11) . ?
N0AA C101 1.352(10) . ?
N0AA C98 1.341(11) . ?
C43 C44 1.380(10) . ?
C72 C73 1.391(10) . ?
C20 C21 1.397(11) . ?
C61 C60 1.386(10) . ?
C61 C62 1.393(11) . ?
C66 C67 1.381(11) . ?
C101 C02I 1.365(12) . ?
C101 C102 1.474(12) . ?
C51 C50 1.379(12) . ?
C51 C52 1.378(12) . ?
C92 C93 1.399(12) . ?
C106 C105 1.362(11) . ?
C44 C45 1.390(11) . ?
C64 C63 1.380(11) . ?
C74 C73 1.403(11) . ?
C74 C81 1.536(10) . ?
C69 C68 1.358(12) . ?
C82 C81 1.539(12) . ?
C02I C100 1.397(13) . ?
C37 C38 1.394(11) . ?
C37 C42 1.370(11) . ?
C45 C46 1.369(12) . ?
C47 C46 1.370(12) . ?
C38 C39 1.412(12) . ?
C68 C67 1.389(12) . ?
C42 C41 1.393(12) . ?
C105 C104 1.370(12) . ?
C91 C90 1.374(12) . ?
C91 C86 1.399(12) . ?
C62 C63 1.385(12) . ?
C90 C89 1.392(12) . ?
C81 C83 1.538(12) . ?
C81 C84 1.525(13) . ?
C40 C39 1.360(13) . ?
C40 C41 1.359(13) . ?
C93 C94 1.380(13) . ?
C54 C58 1.381(11) . ?
C102 C103 1.390(11) . ?
C103 C104 1.409(12) . ?
C55 C56 1.376(12) . ?
C96 C95 1.381(14) . ?
C86 C87 1.403(12) . ?
C98 C99 1.366(13) . ?
C88 C87 1.373(13) . ?
C88 C89 1.370(13) . ?
C99 C100 1.372(14) . ?
C57 C56 1.383(13) . ?
C57 C58 1.379(13) . ?
C95 C94 1.360(14) . ?
F8 B2 1.196(14) . ?
B3 F12 1.262(16) . ?
B3 F11 1.163(14) . ?
B3 F10 1.245(18) . ?
B2 F6 1.45(2) . ?
B2 F5 1.230(15) . ?
B2 F9 1.37(3) . ?
F6 F5 1.776(19) . ?
F5 F9 1.36(4) . ?
O5 O5 1.40(4) 2_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P2 118.84(8) . . ?
N1 Cu1 P2 106.05(17) . . ?
N1 Cu1 P1 110.22(17) . . ?
N2 Cu1 P2 115.63(16) . . ?
N2 Cu1 P1 117.68(17) . . ?
N2 Cu1 N1 80.4(2) . . ?
N4 Cu2 P3 136.0(2) . . ?
N3 Cu2 P3 141.4(2) . . ?
N3 Cu2 N4 82.5(3) . . ?
N6 Cu3 P4 141.1(2) . . ?
N6 Cu3 N0AA 81.3(3) . . ?
N0AA Cu3 P4 137.5(2) . . ?
O3 P2 Cu1 111.20(19) . . ?
O3 P2 C11 106.7(3) . . ?
O3 P2 C17 105.8(3) . . ?
C11 P2 Cu1 115.5(2) . . ?
C17 P2 Cu1 111.2(2) . . ?
C17 P2 C11 105.8(3) . . ?
O4 P3 Cu2 114.71(19) . . ?
O4 P3 C43 102.8(3) . . ?
O4 P3 C37 100.2(3) . . ?
C43 P3 Cu2 118.5(3) . . ?
C37 P3 Cu2 114.6(3) . . ?
C37 P3 C43 103.6(4) . . ?
O2 P1 Cu1 110.29(19) . . ?
O2 P1 C65 110.3(3) . . ?
O2 P1 C59 107.7(3) . . ?
C65 P1 Cu1 115.2(2) . . ?
C65 P1 C59 104.0(3) . . ?
C59 P1 Cu1 109.0(2) . . ?
O1 P4 Cu3 118.6(2) . . ?
O1 P4 C92 101.8(4) . . ?
O1 P4 C91 98.6(4) . . ?
C92 P4 Cu3 114.2(3) . . ?
C92 P4 C91 105.4(4) . . ?
C91 P4 Cu3 115.9(3) . . ?
C23 O3 P2 129.1(4) . . ?
C25 O4 P3 120.7(4) . . ?
C75 O1 P4 122.7(5) . . ?
C71 O2 P1 135.3(5) . . ?
C10 N1 Cu1 127.6(5) . . ?
C6 N1 Cu1 113.2(5) . . ?
C6 N1 C10 118.5(6) . . ?
C5 N2 Cu1 114.6(5) . . ?
C5 N2 C1 117.7(6) . . ?
C1 N2 Cu1 127.6(5) . . ?
C53 N4 Cu2 113.3(5) . . ?
C53 N4 C49 118.0(7) . . ?
C49 N4 Cu2 127.7(5) . . ?
C106 N6 Cu3 128.0(5) . . ?
C102 N6 Cu3 114.2(5) . . ?
C102 N6 C106 117.5(7) . . ?
C23 C28 C29 124.8(6) . . ?
C27 C28 C23 114.7(6) . . ?
C27 C28 C29 120.5(6) . . ?
C15 C16 C11 120.5(7) . . ?
C16 C11 P2 125.3(6) . . ?
C16 C11 C12 118.7(7) . . ?
C12 C11 P2 115.9(5) . . ?
C54 N3 Cu2 112.9(5) . . ?
C54 N3 C55 118.6(7) . . ?
C55 N3 Cu2 127.7(6) . . ?
C28 C23 O3 116.9(6) . . ?
C24 C23 O3 120.9(6) . . ?
C24 C23 C28 122.2(6) . . ?
C28 C27 C26 126.2(6) . . ?
C27 C26 C33 121.3(6) . . ?
C25 C26 C27 115.3(6) . . ?
C25 C26 C33 123.4(6) . . ?
C76 C71 O2 122.5(7) . . ?
C76 C71 C72 121.4(7) . . ?
C72 C71 O2 116.1(6) . . ?
C23 C24 C25 120.6(6) . . ?
C22 C17 P2 120.8(6) . . ?
C22 C17 C18 118.2(7) . . ?
C18 C17 P2 120.0(6) . . ?
N2 C5 C4 123.1(7) . . ?
N2 C5 C6 115.9(6) . . ?
C4 C5 C6 120.9(7) . . ?
O4 C25 C26 119.2(6) . . ?
O4 C25 C24 119.9(6) . . ?
C26 C25 C24 120.9(7) . . ?
C5 C4 C3 118.6(8) . . ?
C79 C77 C72 110.9(6) . . ?
C79 C77 C78 106.3(6) . . ?
C80 C77 C79 110.0(6) . . ?
C80 C77 C72 109.1(6) . . ?
C80 C77 C78 108.4(6) . . ?
C78 C77 C72 112.2(6) . . ?
C21 C22 C17 121.0(7) . . ?
C15 C14 C13 120.1(7) . . ?
C28 C29 C31 109.3(6) . . ?
C28 C29 C32 113.1(6) . . ?
C30 C29 C28 110.5(6) . . ?
C30 C29 C31 110.5(7) . . ?
C30 C29 C32 106.7(6) . . ?
C31 C29 C32 106.8(6) . . ?
C13 C12 C11 121.1(7) . . ?
C12 C13 C14 119.4(7) . . ?
C19 C18 C17 120.8(7) . . ?
C71 C76 C75 120.6(7) . . ?
N1 C10 C9 121.8(8) . . ?
N1 C6 C5 115.0(6) . . ?
N1 C6 C7 121.5(7) . . ?
C7 C6 C5 123.5(7) . . ?
N4 C53 C52 121.5(8) . . ?
N4 C53 C54 114.3(7) . . ?
C52 C53 C54 124.2(7) . . ?
C65 C70 C69 119.9(8) . . ?
O1 C75 C74 117.3(7) . . ?
C76 C75 O1 120.6(7) . . ?
C76 C75 C74 122.1(7) . . ?
C26 C33 C34 110.0(6) . . ?
C35 C33 C26 108.5(6) . . ?
C35 C33 C34 111.3(6) . . ?
C36 C33 C26 110.9(6) . . ?
C36 C33 C35 107.1(6) . . ?
C36 C33 C34 108.9(6) . . ?
C70 C65 P1 115.5(6) . . ?
C70 C65 C66 118.9(7) . . ?
C66 C65 P1 124.9(6) . . ?
C16 C15 C14 120.1(7) . . ?
N4 C49 C50 123.1(8) . . ?
C60 C59 P1 117.8(5) . . ?
C60 C59 C64 119.1(7) . . ?
C64 C59 P1 122.4(6) . . ?
C20 C19 C18 120.1(8) . . ?
C96 C97 C92 120.1(9) . . ?
C8 C7 C6 119.4(8) . . ?
C8 C9 C10 119.5(7) . . ?
C3 C2 C1 118.8(7) . . ?
N2 C1 C2 123.1(7) . . ?
C43 C48 C47 118.4(7) . . ?
C2 C3 C4 118.7(8) . . ?
C101 N0AA Cu3 113.3(6) . . ?
C98 N0AA Cu3 127.4(6) . . ?
C98 N0AA C101 119.2(8) . . ?
C48 C43 P3 121.3(6) . . ?
C44 C43 P3 118.7(6) . . ?
C44 C43 C48 120.0(7) . . ?
C71 C72 C77 124.2(6) . . ?
C73 C72 C71 115.9(7) . . ?
C73 C72 C77 119.9(7) . . ?
C19 C20 C21 119.9(7) . . ?
C60 C61 C62 119.2(8) . . ?
C59 C60 C61 121.5(7) . . ?
C9 C8 C7 119.3(7) . . ?
C67 C66 C65 120.5(8) . . ?
N0AA C101 C02I 120.8(8) . . ?
N0AA C101 C102 115.7(7) . . ?
C02I C101 C102 123.5(8) . . ?
C52 C51 C50 118.8(8) . . ?
C97 C92 P4 118.5(7) . . ?
C97 C92 C93 118.4(8) . . ?
C93 C92 P4 123.1(7) . . ?
C22 C21 C20 120.0(7) . . ?
N6 C106 C105 123.8(8) . . ?
C43 C44 C45 120.2(8) . . ?
C63 C64 C59 119.5(7) . . ?
C75 C74 C73 114.5(7) . . ?
C75 C74 C81 123.3(7) . . ?
C73 C74 C81 122.2(7) . . ?
C68 C69 C70 120.4(8) . . ?
C72 C73 C74 125.5(7) . . ?
C49 C50 C51 118.6(8) . . ?
C101 C02I C100 119.1(9) . . ?
C38 C37 P3 116.1(6) . . ?
C42 C37 P3 125.1(7) . . ?
C42 C37 C38 118.8(8) . . ?
C46 C45 C44 120.6(8) . . ?
C46 C47 C48 120.9(8) . . ?
C53 C52 C51 119.9(8) . . ?
C37 C38 C39 119.4(8) . . ?
C69 C68 C67 120.9(8) . . ?
C37 C42 C41 121.5(9) . . ?
C106 C105 C104 119.4(8) . . ?
C90 C91 P4 119.3(7) . . ?
C90 C91 C86 120.2(8) . . ?
C86 C91 P4 120.5(7) . . ?
C63 C62 C61 119.1(8) . . ?
C91 C90 C89 118.5(9) . . ?
C74 C81 C82 109.6(7) . . ?
C74 C81 C83 111.9(7) . . ?
C83 C81 C82 107.2(7) . . ?
C84 C81 C74 110.7(7) . . ?
C84 C81 C82 110.7(7) . . ?
C84 C81 C83 106.7(8) . . ?
C41 C40 C39 121.4(8) . . ?
C94 C93 C92 121.2(9) . . ?
N3 C54 C53 115.5(7) . . ?
N3 C54 C58 121.2(8) . . ?
C58 C54 C53 123.3(8) . . ?
N6 C102 C101 115.0(7) . . ?
N6 C102 C103 122.0(8) . . ?
C103 C102 C101 123.0(8) . . ?
C102 C103 C104 118.9(8) . . ?
N3 C55 C56 122.5(9) . . ?
C64 C63 C62 121.5(8) . . ?
F4 B1 F1 109.0(7) . . ?
F2 B1 F1 107.2(7) . . ?
F2 B1 F4 108.9(7) . . ?
F3 B1 F1 109.2(7) . . ?
F3 B1 F4 109.0(7) . . ?
F3 B1 F2 113.4(8) . . ?
C66 C67 C68 119.3(8) . . ?
C45 C46 C47 119.8(8) . . ?
C40 C39 C38 119.7(9) . . ?
C105 C104 C103 118.4(8) . . ?
C97 C96 C95 119.9(10) . . ?
C91 C86 C87 119.7(9) . . ?
N0AA C98 C99 123.2(9) . . ?
C89 C88 C87 119.4(9) . . ?
C98 C99 C100 117.6(9) . . ?
C99 C100 C02I 120.1(9) . . ?
C88 C87 C86 119.8(9) . . ?
C58 C57 C56 119.7(8) . . ?
C94 C95 C96 121.4(10) . . ?
C40 C41 C42 119.1(9) . . ?
C88 C89 C90 122.1(10) . . ?
C55 C56 C57 118.4(9) . . ?
C95 C94 C93 119.0(10) . . ?
C57 C58 C54 119.5(9) . . ?
Cl1 C03R Cl2 110.8(5) . . ?
F12 B3 F13 114.0(13) . . ?
F11 B3 F13 112.8(12) . . ?
F11 B3 F12 111.8(15) . . ?
F11 B3 F10 103.2(19) . . ?
F10 B3 F13 111.2(13) . . ?
F10 B3 F12 102.8(15) . . ?
F7 B2 F6 102.6(13) . . ?
F8 B2 F7 112.0(10) . . ?
F8 B2 F6 101.9(17) . . ?
F8 B2 F5 134.0(14) . . ?
F8 B2 F9 91.4(19) . . ?
F5 B2 F7 111.4(12) . . ?
F5 B2 F6 82.7(14) . . ?
F5 B2 F9 63.2(18) . . ?
F9 B2 F7 105(3) . . ?
B2 F6 F5 43.4(7) . . ?
B2 F5 F6 53.9(12) . . ?
B2 F5 F9 63.3(14) . . ?
F5 F9 B2 53.6(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_RINTA01_mo_mg_rp_c_bpy_0m_a 
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Crystal quality is not good. hence, the data quality is poor
;
_vrf_PLAT020_mo_mg_rp_c_bpy_0m_a 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.236 Report
RESPONSE: Crystal quality is not good. hence, the data quality is poor
;
_vrf_PLAT201_mo_mg_rp_c_bpy_0m_a 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          2 Report
RESPONSE: ADP of C atoms not ellipsoid. Hence refined isotropically
;
_vrf_PLAT213_mo_mg_rp_c_bpy_0m_a 
;
PROBLEM: Atom O3              has ADP max/min Ratio .....        4.3 oblate
RESPONSE: The data quality is poor
;
_vrf_PLAT214_mo_mg_rp_c_bpy_0m_a 
;
PROBLEM: Atom F9        (Anion/Solvent) ADP max/min Ratio        5.5 prolat
RESPONSE: The data quality is poor and it has disorder 
;
_vrf_PLAT234_mo_mg_rp_c_bpy_0m_a 
;
PROBLEM: Large Hirshfeld Difference F6       --B2       .       0.28 Ang.  
RESPONSE: The data quality is poor and it is due to disorder 
;
_vrf_PLAT420_mo_mg_rp_c_bpy_0m_a 
;
PROBLEM: D-H Bond Without Acceptor  O5       --H6       .     Please Check 
RESPONSE: Consequence of crystal packing 
;
# end Validation Reply Form
####################################################################### 
# 
# 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_mo_mg_rp_c_pph_real_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2244751'
loop_
_audit_author_name
_audit_author_address
'Moushakhi Ghosh'
;Doctoral Student
India
;
_audit_update_record             
;
2024-03-30 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-03-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C124 H120 Cu4 O4 P8'
_chemical_formula_sum            'C124 H120 Cu4 O4 P8'
_chemical_formula_weight         2176.11
_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'
Cu Cu 0.3201 1.2651 '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                   26.715(6)
_cell_length_b                   23.138(6)
_cell_length_c                   20.914(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.309(8)
_cell_angle_gamma                90
_cell_volume                     12906(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.36
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.838
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0756 before and 0.0435 after correction. The Ratio of minimum to maximum transmission is 0.9022. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4528
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1787
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            183866
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.310
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6969
_reflns_number_total             11346
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         11346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.037
_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)+(0.0489P)²+27.1623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1241
_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.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C61(H61), C16(H16), C15(H15), C13(H13), C58(H58), C00N(H00N),
 C30(H30), C8(H8), C52(H52), C34(H34), C42(H42), C24(H24), C31(H31), C40(H40),
 C33(H33), C32(H32), C11(H11), C14(H14), C46(H46), C51(H51), C25(H25), C28(H28),
  C36(H36), C48(H48), C43(H43), C22(H22), C26(H26), C49(H49), C50(H50),
 C45(H45), C44(H44), C27(H27), C9(H9), C39(H39), C18(H18), C21(H21), C10(H10),
 C20(H20), C37(H37), C19(H19), C38(H38)
2.b Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C65(H65A,H65B,
 H65C), C64(H64A,H64B,H64C), C53(H53A,H53B,H53C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu2 Cu 0.71960(2) 0.64475(2) 0.53990(2) 0.02846(14) Uani 1 1 d . . . . .
Cu1 Cu 0.64620(2) 0.77294(2) 0.48094(2) 0.03013(14) Uani 1 1 d . . . . .
P3 P 0.67525(3) 0.72376(5) 0.56989(4) 0.0264(2) Uani 1 1 d . . . . .
P2 P 0.68107(4) 0.56126(5) 0.51410(5) 0.0305(3) Uani 1 1 d . . . . .
P4 P 0.80689(3) 0.64750(5) 0.54843(5) 0.0302(3) Uani 1 1 d . . . . .
P1 P 0.57636(3) 0.75349(5) 0.42054(5) 0.0341(3) Uani 1 1 d . . . . .
O1 O 0.53093(9) 0.71376(12) 0.44816(12) 0.0373(7) Uani 1 1 d . . . . .
O2 O 0.62229(9) 0.54767(12) 0.52959(12) 0.0338(7) Uani 1 1 d . . . . .
C7 C 0.76086(13) 0.79086(18) 0.5940(2) 0.0347(10) Uani 1 1 d . . . . .
H7 H 0.769278 0.778152 0.552819 0.042 Uiso 1 1 calc R . . . .
C12 C 0.63012(13) 0.70477(18) 0.63025(18) 0.0300(10) Uani 1 1 d . . . . .
C29 C 0.68167(14) 0.53403(18) 0.43249(18) 0.0326(10) Uani 1 1 d . . . . .
C60 C 0.53667(13) 0.66824(18) 0.49051(17) 0.0286(10) Uani 1 1 d . . . . .
C6 C 0.71637(13) 0.77184(17) 0.61861(17) 0.0289(9) Uani 1 1 d . . . . .
C61 C 0.57857(13) 0.63337(18) 0.49187(17) 0.0303(10) Uani 1 1 d . . . . .
H61 H 0.604922 0.641871 0.464738 0.036 Uiso 1 1 calc R . . . .
C16 C 0.61269(15) 0.6550(2) 0.72830(19) 0.0414(11) Uani 1 1 d . . . . .
H16 H 0.622605 0.628373 0.761184 0.050 Uiso 1 1 calc R . . . .
C62 C 0.58260(13) 0.58600(18) 0.53249(17) 0.0293(10) Uani 1 1 d . . . . .
C15 C 0.56758(15) 0.6842(2) 0.72984(19) 0.0497(13) Uani 1 1 d . . . . .
H15 H 0.546413 0.677809 0.764119 0.060 Uiso 1 1 calc R . . . .
C13 C 0.58481(14) 0.7332(2) 0.63270(19) 0.0432(12) Uani 1 1 d . . . . .
H13 H 0.574899 0.760450 0.600439 0.052 Uiso 1 1 calc R . . . .
C59 C 0.49673(13) 0.6569(2) 0.52955(17) 0.0341(11) Uani 1 1 d . . . . .
C35 C 0.70607(15) 0.5012(2) 0.56026(19) 0.0379(11) Uani 1 1 d . . . . .
C58 C 0.50358(14) 0.6092(2) 0.57000(17) 0.0356(11) Uani 1 1 d . . . . .
H58 H 0.477391 0.601013 0.597502 0.043 Uiso 1 1 calc R . . . .
C57 C 0.54461(14) 0.57262(18) 0.57415(17) 0.0302(10) Uani 1 1 d . . . . .
C00N C 0.64320(15) 0.66520(19) 0.67813(19) 0.0367(10) Uani 1 1 d . . . . .
H00N H 0.673838 0.644562 0.676495 0.044 Uiso 1 1 calc R . . . .
C30 C 0.63804(16) 0.5230(2) 0.3953(2) 0.0445(12) Uani 1 1 d . . . . .
H30 H 0.606402 0.529373 0.412643 0.053 Uiso 1 1 calc R . . . .
C23 C 0.58158(13) 0.7209(2) 0.34181(18) 0.0408(12) Uani 1 1 d . . . . .
C8 C 0.79293(15) 0.82767(19) 0.6281(2) 0.0454(12) Uani 1 1 d . . . . .
H8 H 0.823200 0.839424 0.610247 0.055 Uiso 1 1 calc R . . . .
C52 C 0.84708(15) 0.5993(2) 0.4413(2) 0.0458(12) Uani 1 1 d . . . . .
H52 H 0.845453 0.637686 0.425242 0.055 Uiso 1 1 calc R . . . .
C34 C 0.72782(16) 0.52443(19) 0.40590(19) 0.0417(11) Uani 1 1 d . . . . .
H34 H 0.758204 0.532185 0.430238 0.050 Uiso 1 1 calc R . . . .
C41 C 0.82132(14) 0.6279(2) 0.63257(19) 0.0415(12) Uani 1 1 d . . . . .
C63 C 0.44836(14) 0.6932(2) 0.5264(2) 0.0465(13) Uani 1 1 d . . . . .
C42 C 0.79063(15) 0.6505(2) 0.6781(2) 0.0494(13) Uani 1 1 d . . . . .
H42 H 0.762660 0.673552 0.664229 0.059 Uiso 1 1 calc R . . . .
C47 C 0.83276(13) 0.5883(2) 0.5031(2) 0.0385(11) Uani 1 1 d . . . . .
C66 C 0.45955(17) 0.7570(2) 0.5431(2) 0.0624(15) Uani 1 1 d . . . . .
H66A H 0.477249 0.759269 0.585359 0.094 Uiso 1 1 calc GR . . . .
H66B H 0.427981 0.778497 0.543578 0.094 Uiso 1 1 calc GR . . . .
H66C H 0.480519 0.773673 0.510874 0.094 Uiso 1 1 calc GR . . . .
C54 C 0.54556(15) 0.51803(19) 0.61585(18) 0.0398(11) Uani 1 1 d . . . . .
C24 C 0.56203(16) 0.6667(2) 0.3273(2) 0.0531(13) Uani 1 1 d . . . . .
H24 H 0.544459 0.646065 0.358258 0.064 Uiso 1 1 calc R . . . .
C31 C 0.64014(17) 0.5028(2) 0.3337(2) 0.0538(13) Uani 1 1 d . . . . .
H31 H 0.609935 0.495990 0.308604 0.065 Uiso 1 1 calc R . . . .
C40 C 0.73127(15) 0.5113(2) 0.61860(19) 0.0480(12) Uani 1 1 d . . . . .
H40 H 0.738392 0.549643 0.632528 0.058 Uiso 1 1 calc R . . . .
C55 C 0.50159(18) 0.5175(2) 0.6600(2) 0.0620(15) Uani 1 1 d . . . . .
H55A H 0.504430 0.550682 0.689140 0.093 Uiso 1 1 calc GR . . . .
H55B H 0.502381 0.481653 0.684979 0.093 Uiso 1 1 calc GR . . . .
H55C H 0.469902 0.519885 0.634102 0.093 Uiso 1 1 calc GR . . . .
C33 C 0.72900(17) 0.5036(2) 0.3441(2) 0.0474(12) Uani 1 1 d . . . . .
H33 H 0.760346 0.496967 0.326088 0.057 Uiso 1 1 calc R . . . .
C56 C 0.59389(17) 0.5134(2) 0.6595(2) 0.0500(13) Uani 1 1 d . . . . .
H56A H 0.622796 0.509280 0.633047 0.075 Uiso 1 1 calc GR . . . .
H56B H 0.591767 0.479569 0.687407 0.075 Uiso 1 1 calc GR . . . .
H56C H 0.597828 0.548352 0.685730 0.075 Uiso 1 1 calc GR . . . .
C32 C 0.68515(18) 0.4924(2) 0.3082(2) 0.0541(13) Uani 1 1 d . . . . .
H32 H 0.686264 0.477555 0.265952 0.065 Uiso 1 1 calc R . . . .
C17 C 0.53918(15) 0.8168(2) 0.4027(3) 0.0556(14) Uani 1 1 d . . . . .
C11 C 0.7056(2) 0.7919(2) 0.6779(2) 0.0707(17) Uani 1 1 d . . . . .
H11 H 0.676116 0.779181 0.696943 0.085 Uiso 1 1 calc R . . . .
C14 C 0.55349(15) 0.7219(3) 0.6825(2) 0.0614(16) Uani 1 1 d . . . . .
H14 H 0.521998 0.740911 0.683232 0.074 Uiso 1 1 calc R . . . .
C65 C 0.42185(14) 0.6894(2) 0.45903(19) 0.0479(13) Uani 1 1 d . . . . .
H65A H 0.443754 0.705346 0.427444 0.072 Uiso 1 1 calc GR . . . .
H65B H 0.390515 0.711448 0.458165 0.072 Uiso 1 1 calc GR . . . .
H65C H 0.414426 0.648833 0.448676 0.072 Uiso 1 1 calc GR . . . .
C64 C 0.41033(16) 0.6696(3) 0.5730(2) 0.0734(18) Uani 1 1 d . . . . .
H64A H 0.401541 0.629692 0.561405 0.110 Uiso 1 1 calc GR . . . .
H64B H 0.380039 0.693571 0.570251 0.110 Uiso 1 1 calc GR . . . .
H64C H 0.425337 0.670612 0.616870 0.110 Uiso 1 1 calc GR . . . .
C53 C 0.54014(18) 0.4649(2) 0.5740(2) 0.0518(13) Uani 1 1 d . . . . .
H53A H 0.509316 0.467867 0.546465 0.078 Uiso 1 1 calc GR . . . .
H53B H 0.538543 0.430470 0.601101 0.078 Uiso 1 1 calc GR . . . .
H53C H 0.569040 0.461967 0.547417 0.078 Uiso 1 1 calc GR . . . .
C46 C 0.86258(15) 0.5950(2) 0.6554(2) 0.0568(14) Uani 1 1 d . . . . .
H46 H 0.885286 0.580140 0.626145 0.068 Uiso 1 1 calc R . . . .
C51 C 0.86364(18) 0.5555(3) 0.4026(3) 0.0634(15) Uani 1 1 d . . . . .
H51 H 0.872188 0.563975 0.360152 0.076 Uiso 1 1 calc R . . . .
C25 C 0.56812(18) 0.6424(3) 0.2675(2) 0.0628(15) Uani 1 1 d . . . . .
H25 H 0.555455 0.604873 0.257762 0.075 Uiso 1 1 calc R . . . .
C28 C 0.60683(16) 0.7508(2) 0.2959(2) 0.0542(13) Uani 1 1 d . . . . .
H28 H 0.620624 0.787856 0.305540 0.065 Uiso 1 1 calc R . . . .
C36 C 0.69604(19) 0.4442(2) 0.5408(2) 0.0557(13) Uani 1 1 d . . . . .
H36 H 0.679362 0.437297 0.500126 0.067 Uiso 1 1 calc R . . . .
C48 C 0.83624(16) 0.5310(2) 0.5244(3) 0.0528(13) Uani 1 1 d . . . . .
H48 H 0.826098 0.521488 0.565918 0.063 Uiso 1 1 calc R . . . .
C43 C 0.79985(18) 0.6402(3) 0.7431(2) 0.0734(18) Uani 1 1 d . . . . .
H43 H 0.778671 0.656608 0.773216 0.088 Uiso 1 1 calc R . . . .
C22 C 0.54375(17) 0.8627(2) 0.4443(3) 0.0722(18) Uani 1 1 d . . . . .
H22 H 0.565767 0.860119 0.481504 0.087 Uiso 1 1 calc R . . . .
C26 C 0.5927(2) 0.6732(3) 0.2221(2) 0.0717(17) Uani 1 1 d . . . . .
H26 H 0.596262 0.657021 0.180853 0.086 Uiso 1 1 calc R . . . .
C49 C 0.85421(19) 0.4881(3) 0.4860(3) 0.0748(18) Uani 1 1 d . . . . .
H49 H 0.857178 0.449778 0.502005 0.090 Uiso 1 1 calc R . . . .
C50 C 0.8678(2) 0.4997(3) 0.4252(3) 0.0796(19) Uani 1 1 d . . . . .
H50 H 0.879920 0.469776 0.399110 0.096 Uiso 1 1 calc R . . . .
C45 C 0.8705(2) 0.5839(3) 0.7202(3) 0.084(2) Uani 1 1 d . . . . .
H45 H 0.898022 0.560384 0.734598 0.101 Uiso 1 1 calc R . . . .
C44 C 0.8397(2) 0.6060(3) 0.7638(3) 0.090(2) Uani 1 1 d . . . . .
H44 H 0.845780 0.597951 0.808126 0.108 Uiso 1 1 calc R . . . .
C27 C 0.61189(19) 0.7266(3) 0.2359(2) 0.0689(17) Uani 1 1 d . . . . .
H27 H 0.628804 0.747313 0.204414 0.083 Uiso 1 1 calc R . . . .
C9 C 0.7821(2) 0.8472(3) 0.6863(3) 0.0776(18) Uani 1 1 d . . . . .
H9 H 0.804604 0.871970 0.710084 0.093 Uiso 1 1 calc R . . . .
C39 C 0.7463(2) 0.4638(3) 0.6572(2) 0.0751(18) Uani 1 1 d . . . . .
H39 H 0.764272 0.469594 0.697178 0.090 Uiso 1 1 calc R . . . .
C18 C 0.50572(18) 0.8207(3) 0.3485(3) 0.086(2) Uani 1 1 d . . . . .
H18 H 0.501934 0.788930 0.319777 0.104 Uiso 1 1 calc R . . . .
C21 C 0.5159(3) 0.9138(3) 0.4319(5) 0.116(3) Uani 1 1 d . . . . .
H21 H 0.519494 0.946280 0.459537 0.139 Uiso 1 1 calc R . . . .
C10 C 0.7375(3) 0.8304(3) 0.7102(3) 0.121(3) Uani 1 1 d . . . . .
H10 H 0.728399 0.845721 0.750052 0.146 Uiso 1 1 calc R . . . .
C20 C 0.4826(3) 0.9148(5) 0.3774(6) 0.144(5) Uani 1 1 d . . . . .
H20 H 0.462407 0.948069 0.369065 0.173 Uiso 1 1 calc R . . . .
C37 C 0.7097(2) 0.3986(3) 0.5789(3) 0.0847(19) Uani 1 1 d . . . . .
H37 H 0.702051 0.360273 0.565521 0.102 Uiso 1 1 calc R . . . .
C19 C 0.4787(3) 0.8700(5) 0.3371(5) 0.151(5) Uani 1 1 d . . . . .
H19 H 0.456739 0.872548 0.299792 0.182 Uiso 1 1 calc R . . . .
C38 C 0.7345(3) 0.4085(3) 0.6362(3) 0.092(2) Uani 1 1 d . . . . .
H38 H 0.743979 0.376563 0.662705 0.110 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu2 P3 2.2860(12) . ?
Cu2 P2 2.2402(13) . ?
Cu2 P4 2.3294(11) . ?
Cu1 P3 2.2784(11) . ?
Cu1 P4 2.3292(12) 7_666 ?
Cu1 P1 2.2378(12) . ?
P3 C12 1.848(4) . ?
P3 C6 1.831(4) . ?
P2 O2 1.652(3) . ?
P2 C29 1.820(4) . ?
P2 C35 1.798(4) . ?
P4 C41 1.837(4) . ?
P4 C47 1.824(5) . ?
P1 O1 1.653(3) . ?
P1 C23 1.823(4) . ?
P1 C17 1.797(5) . ?
O1 C60 1.379(4) . ?
O2 C62 1.386(5) . ?
C7 C6 1.393(5) . ?
C7 C8 1.377(6) . ?
C12 C13 1.381(5) . ?
C12 C00N 1.387(5) . ?
C29 C30 1.387(5) . ?
C29 C34 1.399(5) . ?
C60 C61 1.379(5) . ?
C60 C59 1.405(5) . ?
C6 C11 1.370(6) . ?
C61 C62 1.387(5) . ?
C16 C15 1.383(6) . ?
C16 C00N 1.385(5) . ?
C62 C57 1.410(5) . ?
C15 C14 1.357(6) . ?
C13 C14 1.398(6) . ?
C59 C58 1.396(6) . ?
C59 C63 1.540(6) . ?
C35 C40 1.379(6) . ?
C35 C36 1.401(6) . ?
C58 C57 1.383(6) . ?
C57 C54 1.534(6) . ?
C30 C31 1.375(6) . ?
C23 C24 1.387(6) . ?
C23 C28 1.390(6) . ?
C8 C9 1.345(7) . ?
C52 C47 1.393(6) . ?
C52 C51 1.385(6) . ?
C34 C33 1.382(6) . ?
C41 C42 1.393(6) . ?
C41 C46 1.400(6) . ?
C63 C66 1.541(7) . ?
C63 C65 1.543(5) . ?
C63 C64 1.547(6) . ?
C42 C43 1.389(6) . ?
C47 C48 1.400(6) . ?
C54 C55 1.536(6) . ?
C54 C56 1.541(5) . ?
C54 C53 1.510(6) . ?
C24 C25 1.389(6) . ?
C31 C32 1.364(6) . ?
C40 C39 1.409(7) . ?
C33 C32 1.379(6) . ?
C17 C22 1.374(7) . ?
C17 C18 1.406(7) . ?
C11 C10 1.383(7) . ?
C46 C45 1.384(7) . ?
C51 C50 1.377(7) . ?
C25 C26 1.383(7) . ?
C28 C27 1.387(7) . ?
C36 C37 1.360(7) . ?
C48 C49 1.381(7) . ?
C43 C44 1.376(8) . ?
C22 C21 1.412(8) . ?
C26 C27 1.361(7) . ?
C49 C50 1.368(8) . ?
C45 C44 1.362(8) . ?
C9 C10 1.374(8) . ?
C39 C38 1.382(8) . ?
C18 C19 1.364(10) . ?
C21 C20 1.405(13) . ?
C20 C19 1.338(14) . ?
C37 C38 1.353(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P3 Cu2 P4 119.31(4) . . ?
P2 Cu2 P3 121.16(4) . . ?
P2 Cu2 P4 119.09(4) . . ?
P3 Cu1 P4 116.55(4) . 7_666 ?
P1 Cu1 P3 126.45(4) . . ?
P1 Cu1 P4 116.99(4) . 7_666 ?
Cu1 P3 Cu2 109.45(4) . . ?
C12 P3 Cu2 111.48(14) . . ?
C12 P3 Cu1 118.13(13) . . ?
C6 P3 Cu2 109.55(13) . . ?
C6 P3 Cu1 108.42(13) . . ?
C6 P3 C12 99.12(17) . . ?
O2 P2 Cu2 123.07(11) . . ?
O2 P2 C29 100.26(16) . . ?
O2 P2 C35 94.33(17) . . ?
C29 P2 Cu2 119.70(14) . . ?
C35 P2 Cu2 112.69(15) . . ?
C35 P2 C29 102.28(19) . . ?
Cu1 P4 Cu2 123.57(5) 7_666 . ?
C41 P4 Cu2 102.72(13) . . ?
C41 P4 Cu1 111.21(14) . 7_666 ?
C47 P4 Cu2 110.32(13) . . ?
C47 P4 Cu1 103.35(14) . 7_666 ?
C47 P4 C41 104.3(2) . . ?
O1 P1 Cu1 121.30(10) . . ?
O1 P1 C23 100.47(17) . . ?
O1 P1 C17 96.75(18) . . ?
C23 P1 Cu1 119.22(12) . . ?
C17 P1 Cu1 112.72(19) . . ?
C17 P1 C23 102.7(2) . . ?
C60 O1 P1 126.3(2) . . ?
C62 O2 P2 128.7(2) . . ?
C8 C7 C6 121.5(4) . . ?
C13 C12 P3 121.3(3) . . ?
C13 C12 C00N 118.2(4) . . ?
C00N C12 P3 120.2(3) . . ?
C30 C29 P2 122.4(3) . . ?
C30 C29 C34 118.6(4) . . ?
C34 C29 P2 118.9(3) . . ?
O1 C60 C59 117.1(3) . . ?
C61 C60 O1 121.4(3) . . ?
C61 C60 C59 121.4(4) . . ?
C7 C6 P3 118.9(3) . . ?
C11 C6 P3 124.0(3) . . ?
C11 C6 C7 117.1(4) . . ?
C60 C61 C62 120.6(3) . . ?
C15 C16 C00N 119.1(4) . . ?
O2 C62 C61 120.8(3) . . ?
O2 C62 C57 117.8(4) . . ?
C61 C62 C57 121.2(4) . . ?
C14 C15 C16 120.2(4) . . ?
C12 C13 C14 120.2(4) . . ?
C60 C59 C63 122.4(4) . . ?
C58 C59 C60 115.0(4) . . ?
C58 C59 C63 122.5(3) . . ?
C40 C35 P2 119.4(4) . . ?
C40 C35 C36 119.5(4) . . ?
C36 C35 P2 120.8(3) . . ?
C57 C58 C59 126.7(3) . . ?
C62 C57 C54 122.9(4) . . ?
C58 C57 C62 115.0(4) . . ?
C58 C57 C54 121.7(3) . . ?
C16 C00N C12 121.6(4) . . ?
C31 C30 C29 120.6(4) . . ?
C24 C23 P1 121.6(3) . . ?
C24 C23 C28 119.4(4) . . ?
C28 C23 P1 119.0(4) . . ?
C9 C8 C7 121.1(4) . . ?
C51 C52 C47 121.5(5) . . ?
C33 C34 C29 119.7(4) . . ?
C42 C41 P4 117.5(3) . . ?
C42 C41 C46 117.0(4) . . ?
C46 C41 P4 125.3(4) . . ?
C59 C63 C66 111.2(3) . . ?
C59 C63 C65 110.3(3) . . ?
C59 C63 C64 111.1(4) . . ?
C66 C63 C65 109.5(4) . . ?
C66 C63 C64 108.7(4) . . ?
C65 C63 C64 105.8(3) . . ?
C43 C42 C41 121.8(5) . . ?
C52 C47 P4 118.5(3) . . ?
C52 C47 C48 116.8(4) . . ?
C48 C47 P4 124.5(3) . . ?
C57 C54 C55 111.1(4) . . ?
C57 C54 C56 112.3(3) . . ?
C55 C54 C56 106.7(4) . . ?
C53 C54 C57 110.0(3) . . ?
C53 C54 C55 106.9(4) . . ?
C53 C54 C56 109.6(4) . . ?
C23 C24 C25 120.1(4) . . ?
C32 C31 C30 120.7(4) . . ?
C35 C40 C39 118.9(5) . . ?
C32 C33 C34 120.7(4) . . ?
C31 C32 C33 119.6(4) . . ?
C22 C17 P1 118.1(4) . . ?
C22 C17 C18 119.4(5) . . ?
C18 C17 P1 122.5(5) . . ?
C6 C11 C10 120.3(5) . . ?
C15 C14 C13 120.7(4) . . ?
C45 C46 C41 120.5(5) . . ?
C50 C51 C52 120.5(5) . . ?
C26 C25 C24 119.7(5) . . ?
C27 C28 C23 120.0(5) . . ?
C37 C36 C35 121.2(5) . . ?
C49 C48 C47 120.9(5) . . ?
C44 C43 C42 119.8(5) . . ?
C17 C22 C21 120.3(7) . . ?
C27 C26 C25 120.6(5) . . ?
C50 C49 C48 121.3(5) . . ?
C49 C50 C51 118.8(5) . . ?
C44 C45 C46 121.5(5) . . ?
C45 C44 C43 119.4(5) . . ?
C26 C27 C28 120.2(5) . . ?
C8 C9 C10 118.1(5) . . ?
C38 C39 C40 119.2(5) . . ?
C19 C18 C17 120.0(8) . . ?
C20 C21 C22 117.7(8) . . ?
C9 C10 C11 121.8(5) . . ?
C19 C20 C21 121.4(8) . . ?
C38 C37 C36 119.3(6) . . ?
C20 C19 C18 121.2(9) . . ?
C37 C38 C39 121.9(6) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.398 0.250 0.352 1624.4 385.0 '1 CH2Cl2'
2 -0.390 0.750 -0.140 1624.4 385.0 '1 C6H5CH3'

_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_mo_mg_resp_agsbf6_solve_rep_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2244756'
loop_
_audit_author_name
_audit_author_address
'Moushakhi Ghosh'
;Doctoral Student
India
;
_audit_update_record             
;
2024-03-30 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-03-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F6 Sb, C76 H80 Ag O4 P4, C4 H8 O, C4 H7 O'
_chemical_formula_sum            'C84 H95 Ag F6 O6 P4 Sb'
_chemical_formula_weight         1668.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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                   14.6752(6)
_cell_length_b                   15.9922(6)
_cell_length_c                   17.7042(7)
_cell_angle_alpha                103.034(2)
_cell_angle_beta                 91.157(2)
_cell_angle_gamma                103.181(2)
_cell_volume                     3930.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9361
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.16
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.903
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0906 before and 0.0322 after correction. The Ratio of minimum to maximum transmission is 0.9476. 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    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1718
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1183
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            103417
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         1.924
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9144
_reflns_number_total             14238
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.511
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     960
_refine_ls_number_reflns         14238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0633
_refine_ls_restrained_S_all      1.024
_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)+(0.0549P)²+15.5528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1572
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(Ag2)=Sof(F10)=1-FVAR(1)
 Sof(Ag1)=Sof(F11)=FVAR(1)
 Sof(F2)=1-FVAR(2)
 Sof(F9)=FVAR(2)
2.a Secondary CH2 refined with riding coordinates:
 C02L(H02A,H02B), C78(H78A,H78B), C02Q(H02C,H02D), C79(H79A,H79B), C02S(H02E,
 H02F), C80(H80A,H80B), C02U(H02G,H02H)
2.b Aromatic/amide H refined with riding coordinates:
 C49(H49), C3(H3), C6(H6), C46(H46), C38(H38), C60(H60), C37(H37), C40(H40),
 C76(H76), C62(H62), C64(H64), C70(H70), C61(H61), C36(H36), C34(H34), C69(H69),
  C72(H72), C26(H26), C35(H35), C32(H32), C73(H73), C66(H66), C63(H63),
 C68(H68), C42(H42), C16(H16), C67(H67), C30(H30), C41(H41), C44(H44), C20(H20),
  C18(H18), C31(H31), C28(H28), C17(H17), C22(H22), C75(H75), C23(H23),
 C25(H25), C74(H74), C19(H19), C43(H43), C29(H29), C24(H24), C77(H77)
2.c Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C14(H14A,H14B,H14C), C9(H9A,H9B,H9C), C10(H10A,H10B,
 H10C), C57(H57A,H57B,H57C), C8(H8A,H8B,H8C), C13(H13A,H13B,H13C), C12(H12A,
 H12B,H12C), C52(H52A,H52B,H52C), C56(H56A,H56B,H56C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.11929(3) 0.82108(3) 0.26373(3) 0.03651(14) Uani 1 1 d . . . . .
Ag1 Ag 0.3327(3) 0.70091(12) 0.77480(13) 0.0295(7) Uani 0.525(11) 1 d . . P A 1
P4 P 0.31525(10) 0.86086(9) 0.76781(8) 0.0232(3) Uani 1 1 d . . . . .
P1 P 0.21792(10) 0.57173(9) 0.80549(8) 0.0240(3) Uani 1 1 d . . . . .
P2 P 0.31290(10) 0.64758(10) 0.56163(9) 0.0281(4) Uani 1 1 d . . . . .
P3 P 0.52178(13) 0.68455(11) 0.80241(9) 0.0371(4) Uani 1 1 d . . . . .
O2 O 0.2026(2) 0.6394(2) 0.53595(19) 0.0216(8) Uani 1 1 d . . . . .
O3 O 0.3455(2) 0.9203(2) 0.85714(19) 0.0221(8) Uani 1 1 d . . . . .
O1 O 0.1100(2) 0.5484(2) 0.7676(2) 0.0249(9) Uani 1 1 d . . . . .
O4 O 0.5337(2) 0.7267(2) 0.8966(2) 0.0248(9) Uani 1 1 d . . . . .
F7 F 0.2241(3) 0.7995(3) 0.2132(2) 0.0686(13) Uani 1 1 d . . . . .
C45 C 0.1329(4) 0.6238(3) 0.5869(3) 0.0183(12) Uani 1 1 d . . . . .
C50 C 0.0015(4) 0.6029(3) 0.6994(3) 0.0179(11) Uani 1 1 d . . . . .
C49 C -0.0149(4) 0.6318(3) 0.6330(3) 0.0192(12) Uani 1 1 d . . . . .
H49 H -0.074425 0.644189 0.626072 0.023 Uiso 1 1 calc R . . . .
C48 C 0.0469(4) 0.6446(3) 0.5756(3) 0.0178(11) Uani 1 1 d . . . . .
C47 C 0.0873(4) 0.5803(3) 0.7044(3) 0.0198(12) Uani 1 1 d . . . . .
C33 C 0.4027(4) 0.9181(3) 0.7144(3) 0.0216(12) Uani 1 1 d . . . . .
C1 C 0.3838(4) 0.8825(3) 0.9101(3) 0.0218(12) Uani 1 1 d . . . . .
C5 C 0.4779(3) 0.7830(3) 0.9291(3) 0.0203(12) Uani 1 1 d . . . . .
C4 C 0.4535(4) 0.7890(3) 1.0056(3) 0.0211(12) Uani 1 1 d . . . . .
C2 C 0.3563(4) 0.8929(3) 0.9861(3) 0.0210(12) Uani 1 1 d . . . . .
C39 C 0.1943(4) 0.5821(4) 0.9068(3) 0.0238(12) Uani 1 1 d . . . . .
C55 C 0.0230(4) 0.6804(4) 0.5064(3) 0.0241(12) Uani 1 1 d . . . . .
C65 C 0.3245(4) 0.5338(4) 0.5317(3) 0.0249(13) Uani 1 1 d . . . . .
C3 C 0.3955(4) 0.8467(3) 1.0311(3) 0.0213(12) Uani 1 1 d . . . . .
H3 H 0.381474 0.855126 1.084045 0.026 Uiso 1 1 calc R . . . .
C6 C 0.4476(4) 0.8318(4) 0.8839(3) 0.0269(13) Uani 1 1 d . . . . .
H6 H 0.470352 0.831108 0.833961 0.032 Uiso 1 1 calc R . . . .
C71 C 0.2460(4) 0.4648(4) 0.7774(3) 0.0245(13) Uani 1 1 d . . . . .
C46 C 0.1502(4) 0.5878(3) 0.6486(3) 0.0225(12) Uani 1 1 d . . . . .
H46 H 0.206122 0.568063 0.652150 0.027 Uiso 1 1 calc R . . . .
C51 C -0.0683(4) 0.5955(4) 0.7620(3) 0.0220(12) Uani 1 1 d . . . . .
C11 C 0.2875(4) 0.9492(3) 1.0166(3) 0.0227(12) Uani 1 1 d . . . . .
C38 C 0.4820(4) 0.9804(3) 0.7511(3) 0.0268(13) Uani 1 1 d . . . . .
H38 H 0.490069 0.996776 0.806318 0.032 Uiso 1 1 calc R . . . .
C59 C 0.3658(4) 0.6965(3) 0.4851(3) 0.0250(13) Uani 1 1 d . . . . .
C7 C 0.4873(4) 0.7356(4) 1.0580(3) 0.0257(13) Uani 1 1 d . . . . .
C21 C 0.6113(4) 0.7583(4) 0.7643(3) 0.0284(14) Uani 1 1 d . . . . .
C60 C 0.4630(4) 0.7118(4) 0.4852(3) 0.0315(14) Uani 1 1 d . . . . .
H60 H 0.497105 0.693964 0.522474 0.038 Uiso 1 1 calc R . . . .
C37 C 0.5497(4) 1.0190(4) 0.7076(3) 0.0334(14) Uani 1 1 d . . . . .
H37 H 0.604264 1.061311 0.733126 0.040 Uiso 1 1 calc R . . . .
C58 C 0.0366(4) 0.6187(4) 0.4304(3) 0.0276(13) Uani 1 1 d . . . . .
H58A H 0.102630 0.616265 0.428748 0.041 Uiso 1 1 calc GR . . . .
H58B H 0.018450 0.640978 0.386477 0.041 Uiso 1 1 calc GR . . . .
H58C H -0.002676 0.559384 0.427023 0.041 Uiso 1 1 calc GR . . . .
C40 C 0.2118(4) 0.6653(4) 0.9550(3) 0.0328(14) Uani 1 1 d . . . . .
H40 H 0.241072 0.715292 0.936168 0.039 Uiso 1 1 calc R . . . .
C76 C 0.1807(4) 0.3894(4) 0.7389(3) 0.0351(15) Uani 1 1 d . . . . .
H76 H 0.119047 0.392549 0.724753 0.042 Uiso 1 1 calc R . . . .
C62 C 0.4615(4) 0.7791(4) 0.3774(4) 0.0341(15) Uani 1 1 d . . . . .
H62 H 0.494283 0.807426 0.340712 0.041 Uiso 1 1 calc R . . . .
C27 C 0.2118(4) 0.8973(4) 0.7478(3) 0.0269(13) Uani 1 1 d . . . . .
C64 C 0.3166(4) 0.7232(4) 0.4302(3) 0.0328(14) Uani 1 1 d . . . . .
H64 H 0.250202 0.713175 0.429283 0.039 Uiso 1 1 calc R . . . .
C70 C 0.3059(4) 0.4849(4) 0.4551(3) 0.0331(14) Uani 1 1 d . . . . .
H70 H 0.290073 0.512039 0.415744 0.040 Uiso 1 1 calc R . . . .
C61 C 0.5104(4) 0.7526(4) 0.4316(4) 0.0313(14) Uani 1 1 d . . . . .
H61 H 0.576771 0.762504 0.432062 0.038 Uiso 1 1 calc R . . . .
C14 C 0.1896(4) 0.9052(4) 0.9767(4) 0.0328(14) Uani 1 1 d . . . . .
H14A H 0.191578 0.899506 0.920515 0.049 Uiso 1 1 calc GR . . . .
H14B H 0.145920 0.941460 0.996918 0.049 Uiso 1 1 calc GR . . . .
H14C H 0.168503 0.846462 0.987120 0.049 Uiso 1 1 calc GR . . . .
C36 C 0.5382(5) 0.9963(4) 0.6281(4) 0.0398(16) Uani 1 1 d . . . . .
H36 H 0.584777 1.022529 0.598421 0.048 Uiso 1 1 calc R . . . .
C34 C 0.3911(4) 0.8959(4) 0.6340(3) 0.0299(14) Uani 1 1 d . . . . .
H34 H 0.336783 0.853609 0.608096 0.036 Uiso 1 1 calc R . . . .
C9 C 0.4516(4) 0.6366(4) 1.0220(3) 0.0330(14) Uani 1 1 d . . . . .
H9A H 0.382849 0.621359 1.016331 0.049 Uiso 1 1 calc GR . . . .
H9B H 0.473145 0.603006 1.055732 0.049 Uiso 1 1 calc GR . . . .
H9C H 0.475962 0.621974 0.970731 0.049 Uiso 1 1 calc GR . . . .
C69 C 0.3102(4) 0.3973(4) 0.4357(4) 0.0350(15) Uani 1 1 d . . . . .
H69 H 0.300037 0.364864 0.383005 0.042 Uiso 1 1 calc R . . . .
C10 C 0.5948(4) 0.7611(4) 1.0687(3) 0.0332(15) Uani 1 1 d . . . . .
H10A H 0.620645 0.753437 1.017665 0.050 Uiso 1 1 calc GR . . . .
H10B H 0.616421 0.723070 1.097947 0.050 Uiso 1 1 calc GR . . . .
H10C H 0.616103 0.822927 1.097373 0.050 Uiso 1 1 calc GR . . . .
C57 C 0.0849(4) 0.7737(4) 0.5146(3) 0.0331(15) Uani 1 1 d . . . . .
H57A H 0.071630 0.812963 0.561958 0.050 Uiso 1 1 calc GR . . . .
H57B H 0.071573 0.795838 0.469339 0.050 Uiso 1 1 calc GR . . . .
H57C H 0.151171 0.771834 0.517815 0.050 Uiso 1 1 calc GR . . . .
C72 C 0.3351(4) 0.4588(4) 0.7985(4) 0.0346(15) Uani 1 1 d . . . . .
H72 H 0.379561 0.510343 0.826010 0.042 Uiso 1 1 calc R . . . .
C26 C 0.7023(5) 0.7879(4) 0.7989(4) 0.0372(16) Uani 1 1 d . . . . .
H26 H 0.718209 0.771005 0.844639 0.045 Uiso 1 1 calc R . . . .
C8 C 0.4505(5) 0.7554(4) 1.1387(3) 0.0354(15) Uani 1 1 d . . . . .
H8A H 0.474137 0.818234 1.163629 0.053 Uiso 1 1 calc GR . . . .
H8B H 0.472041 0.719727 1.170449 0.053 Uiso 1 1 calc GR . . . .
H8C H 0.381733 0.740836 1.133734 0.053 Uiso 1 1 calc GR . . . .
C13 C 0.3191(4) 1.0420(4) 1.0014(3) 0.0336(14) Uani 1 1 d . . . . .
H13A H 0.384163 1.068426 1.022675 0.050 Uiso 1 1 calc GR . . . .
H13B H 0.278437 1.079102 1.026592 0.050 Uiso 1 1 calc GR . . . .
H13C H 0.315015 1.037748 0.945290 0.050 Uiso 1 1 calc GR . . . .
C15 C 0.5737(4) 0.5913(4) 0.8001(4) 0.0350(15) Uani 1 1 d . . . . .
O6 O 0.8280(5) 0.7665(5) -0.0356(4) 0.087(2) Uani 1 1 d . . . . .
F6 F 0.0157(4) 0.8450(4) 0.3156(4) 0.108(2) Uani 1 1 d . . . . .
C35 C 0.4592(5) 0.9355(4) 0.5912(3) 0.0373(16) Uani 1 1 d . . . . .
H35 H 0.451017 0.920388 0.536010 0.045 Uiso 1 1 calc R . . . .
C12 C 0.2809(5) 0.9604(4) 1.1041(3) 0.0399(16) Uani 1 1 d . . . . .
H12A H 0.262002 0.902124 1.115801 0.060 Uiso 1 1 calc GR . . . .
H12B H 0.234181 0.994319 1.121343 0.060 Uiso 1 1 calc GR . . . .
H12C H 0.342140 0.991954 1.131195 0.060 Uiso 1 1 calc GR . . . .
C32 C 0.1251(4) 0.8389(4) 0.7391(3) 0.0348(15) Uani 1 1 d . . . . .
H32 H 0.121089 0.779098 0.740314 0.042 Uiso 1 1 calc R . . . .
C52 C -0.0998(4) 0.4988(4) 0.7685(4) 0.0360(15) Uani 1 1 d . . . . .
H52A H -0.128213 0.461291 0.718063 0.054 Uiso 1 1 calc GR . . . .
H52B H -0.145859 0.494477 0.807595 0.054 Uiso 1 1 calc GR . . . .
H52C H -0.045226 0.479057 0.783981 0.054 Uiso 1 1 calc GR . . . .
C73 C 0.3603(5) 0.3790(5) 0.7802(4) 0.0410(17) Uani 1 1 d . . . . .
H73 H 0.422143 0.375991 0.794145 0.049 Uiso 1 1 calc R . . . .
C66 C 0.3459(4) 0.4936(4) 0.5888(3) 0.0360(15) Uani 1 1 d . . . . .
H66 H 0.359061 0.526574 0.641246 0.043 Uiso 1 1 calc R . . . .
C63 C 0.3654(4) 0.7645(4) 0.3765(4) 0.0351(15) Uani 1 1 d . . . . .
H63 H 0.331986 0.782768 0.339138 0.042 Uiso 1 1 calc R . . . .
C68 C 0.3297(4) 0.3572(4) 0.4942(4) 0.0381(16) Uani 1 1 d . . . . .
H68 H 0.330077 0.296283 0.481791 0.046 Uiso 1 1 calc R . . . .
C42 C 0.1439(5) 0.6050(4) 1.0578(3) 0.0407(16) Uani 1 1 d . . . . .
H42 H 0.126084 0.613364 1.109698 0.049 Uiso 1 1 calc R . . . .
C56 C -0.0800(4) 0.6857(5) 0.5027(4) 0.0378(16) Uani 1 1 d . . . . .
H56A H -0.120756 0.627298 0.500682 0.057 Uiso 1 1 calc GR . . . .
H56B H -0.094201 0.705156 0.456061 0.057 Uiso 1 1 calc GR . . . .
H56C H -0.090923 0.728049 0.549005 0.057 Uiso 1 1 calc GR . . . .
C16 C 0.6214(5) 0.5794(4) 0.8637(4) 0.0407(17) Uani 1 1 d . . . . .
H16 H 0.628883 0.621345 0.912234 0.049 Uiso 1 1 calc R . . . .
C53 C -0.0241(4) 0.6564(4) 0.8404(3) 0.0382(16) Uani 1 1 d . . . . .
H53A H 0.027341 0.634531 0.858975 0.057 Uiso 1 1 calc GR . . . .
H53B H -0.071703 0.656917 0.878403 0.057 Uiso 1 1 calc GR . . . .
H53C H 0.000424 0.716439 0.833862 0.057 Uiso 1 1 calc GR . . . .
C67 C 0.3483(5) 0.4054(5) 0.5699(4) 0.0446(18) Uani 1 1 d . . . . .
H67 H 0.362900 0.378039 0.609421 0.054 Uiso 1 1 calc R . . . .
C54 C -0.1569(4) 0.6241(4) 0.7419(3) 0.0324(14) Uani 1 1 d . . . . .
H54A H -0.139504 0.685223 0.736319 0.049 Uiso 1 1 calc GR . . . .
H54B H -0.199532 0.620189 0.783549 0.049 Uiso 1 1 calc GR . . . .
H54C H -0.188375 0.585260 0.692926 0.049 Uiso 1 1 calc GR . . . .
C30 C 0.0490(5) 0.9520(5) 0.7279(4) 0.0457(17) Uani 1 1 d . . . . .
H30 H -0.007101 0.970647 0.721654 0.055 Uiso 1 1 calc R . . . .
C41 C 0.1869(5) 0.6763(4) 1.0307(3) 0.0376(15) Uani 1 1 d . . . . .
H41 H 0.199755 0.733799 1.064104 0.045 Uiso 1 1 calc R . . . .
C44 C 0.1510(5) 0.5091(4) 0.9345(4) 0.0443(17) Uani 1 1 d . . . . .
H44 H 0.138686 0.451373 0.901495 0.053 Uiso 1 1 calc R . . . .
C20 C 0.5641(5) 0.5296(4) 0.7292(4) 0.0435(17) Uani 1 1 d . . . . .
H20 H 0.531771 0.537819 0.685391 0.052 Uiso 1 1 calc R . . . .
C18 C 0.6476(5) 0.4438(4) 0.7854(5) 0.053(2) Uani 1 1 d . . . . .
H18 H 0.672268 0.392995 0.780666 0.063 Uiso 1 1 calc R . . . .
C31 C 0.0447(5) 0.8662(5) 0.7288(4) 0.0461(18) Uani 1 1 d . . . . .
H31 H -0.014527 0.824974 0.722200 0.055 Uiso 1 1 calc R . . . .
C28 C 0.2166(5) 0.9849(4) 0.7466(4) 0.0398(16) Uani 1 1 d . . . . .
H28 H 0.275789 1.026136 0.753113 0.048 Uiso 1 1 calc R . . . .
C17 C 0.6581(5) 0.5053(4) 0.8556(4) 0.0491(19) Uani 1 1 d . . . . .
H17 H 0.690842 0.496837 0.898993 0.059 Uiso 1 1 calc R . . . .
C22 C 0.5872(5) 0.7839(4) 0.6977(3) 0.0397(16) Uani 1 1 d . . . . .
H22 H 0.524591 0.765030 0.674798 0.048 Uiso 1 1 calc R . . . .
C75 C 0.2058(5) 0.3095(4) 0.7212(4) 0.0463(18) Uani 1 1 d . . . . .
H75 H 0.160955 0.257715 0.694661 0.056 Uiso 1 1 calc R . . . .
C23 C 0.6559(6) 0.8371(5) 0.6657(4) 0.054(2) Uani 1 1 d . . . . .
H23 H 0.640590 0.853419 0.619572 0.065 Uiso 1 1 calc R . . . .
C25 C 0.7698(5) 0.8420(4) 0.7664(4) 0.0483(19) Uani 1 1 d . . . . .
H25 H 0.832216 0.862359 0.789650 0.058 Uiso 1 1 calc R . . . .
C74 C 0.2954(5) 0.3035(5) 0.7416(4) 0.0481(19) Uani 1 1 d . . . . .
H74 H 0.312042 0.248250 0.729133 0.058 Uiso 1 1 calc R . . . .
C19 C 0.6010(5) 0.4569(5) 0.7222(5) 0.055(2) Uani 1 1 d . . . . .
H19 H 0.594449 0.415306 0.673512 0.065 Uiso 1 1 calc R . . . .
C43 C 0.1262(5) 0.5211(4) 1.0105(4) 0.0491(19) Uani 1 1 d . . . . .
H43 H 0.096915 0.471658 1.029967 0.059 Uiso 1 1 calc R . . . .
C29 C 0.1350(5) 1.0119(5) 0.7360(4) 0.0488(18) Uani 1 1 d . . . . .
H29 H 0.138178 1.071463 0.734377 0.059 Uiso 1 1 calc R . . . .
C24 C 0.7455(6) 0.8665(5) 0.6996(5) 0.058(2) Uani 1 1 d . . . . .
H24 H 0.791538 0.903917 0.677354 0.069 Uiso 1 1 calc R . . . .
F5 F 0.0443(4) 0.7188(5) 0.2119(5) 0.187(5) Uani 1 1 d . . . . .
O7 O 0.7416(5) 0.8650(4) 0.4456(7) 0.164(5) Uani 1 1 d . . . . .
F1 F 0.1478(5) 0.7676(7) 0.3355(5) 0.196(5) Uani 1 1 d . . . . .
C02L C 0.9019(7) 0.8470(7) -0.0216(5) 0.086(3) Uani 1 1 d . . . . .
H02A H 0.882136 0.891358 -0.044998 0.104 Uiso 1 1 calc R . . . .
H02B H 0.959590 0.834695 -0.044882 0.104 Uiso 1 1 calc R . . . .
C78 C 0.7754(6) 1.0122(5) 0.4740(7) 0.089(3) Uani 1 1 d . . . . .
H78A H 0.758563 1.048400 0.522450 0.107 Uiso 1 1 calc R . . . .
H78B H 0.783192 1.047473 0.434269 0.107 Uiso 1 1 calc R . . . .
C77 C 0.7050(7) 0.9345(6) 0.4479(7) 0.098(4) Uani 1 1 d . . . . .
H77 H 0.641396 0.931716 0.433881 0.118 Uiso 1 1 calc R . . . .
C02Q C 0.8380(7) 0.7276(7) 0.0283(6) 0.088(3) Uani 1 1 d . . . . .
H02C H 0.889009 0.695950 0.021755 0.105 Uiso 1 1 calc R . . . .
H02D H 0.778812 0.685950 0.034362 0.105 Uiso 1 1 calc R . . . .
C79 C 0.8634(6) 0.9859(6) 0.4887(6) 0.085(3) Uani 1 1 d . . . . .
H79A H 0.910600 1.004145 0.452653 0.102 Uiso 1 1 calc R . . . .
H79B H 0.890172 1.012894 0.542815 0.102 Uiso 1 1 calc R . . . .
C02S C 0.9195(8) 0.8805(8) 0.0635(5) 0.101(3) Uani 1 1 d . . . . .
H02E H 0.898971 0.936105 0.081065 0.121 Uiso 1 1 calc R . . . .
H02F H 0.987044 0.891509 0.079433 0.121 Uiso 1 1 calc R . . . .
C80 C 0.8353(8) 0.8891(6) 0.4748(7) 0.094(3) Uani 1 1 d . . . . .
H80A H 0.874572 0.861463 0.436767 0.113 Uiso 1 1 calc R . . . .
H80B H 0.841848 0.870388 0.523841 0.113 Uiso 1 1 calc R . . . .
C02U C 0.8621(7) 0.8079(8) 0.0975(6) 0.101(4) Uani 1 1 d . . . . .
H02G H 0.804508 0.823737 0.118157 0.121 Uiso 1 1 calc R . . . .
H02H H 0.899188 0.796392 0.139741 0.121 Uiso 1 1 calc R . . . .
Ag2 Ag 0.2989(4) 0.70010(15) 0.7517(4) 0.0550(10) Uani 0.475(11) 1 d . . P A 2
F11 F 0.0803(8) 0.8296(14) 0.1643(8) 0.127(7) Uani 0.525(11) 1 d . . P A 1
F10 F 0.1026(9) 0.9076(9) 0.2160(9) 0.078(4) Uani 0.475(11) 1 d . . P A 2
F9 F 0.182(2) 0.9321(9) 0.291(2) 0.182(17) Uani 0.54(4) 1 d . . P A 1
F2 F 0.2005(11) 0.9106(17) 0.3422(10) 0.110(8) Uani 0.46(4) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 F7 1.856(4) . ?
Sb1 F6 1.862(4) . ?
Sb1 F5 1.786(6) . ?
Sb1 F1 1.776(5) . ?
Sb1 F11 1.883(10) . ?
Sb1 F10 1.834(8) . ?
Sb1 F9 1.757(10) . ?
Sb1 F2 1.912(13) . ?
Ag1 P4 2.658(3) . ?
Ag1 P1 2.521(2) . ?
Ag1 P3 2.888(5) . ?
P4 O3 1.644(4) . ?
P4 C33 1.812(5) . ?
P4 C27 1.801(6) . ?
P4 Ag2 2.476(3) . ?
P1 O1 1.635(4) . ?
P1 C39 1.811(5) . ?
P1 C71 1.812(6) . ?
P1 Ag2 2.520(3) . ?
P2 O2 1.641(4) . ?
P2 C65 1.825(6) . ?
P2 C59 1.814(5) . ?
P3 O4 1.642(4) . ?
P3 C21 1.806(6) . ?
P3 C15 1.816(7) . ?
O2 C45 1.394(6) . ?
O3 C1 1.397(6) . ?
O1 C47 1.395(6) . ?
O4 C5 1.390(6) . ?
C45 C48 1.398(7) . ?
C45 C46 1.388(7) . ?
C50 C49 1.393(7) . ?
C50 C47 1.393(7) . ?
C50 C51 1.531(7) . ?
C49 C48 1.393(7) . ?
C48 C55 1.530(7) . ?
C47 C46 1.372(7) . ?
C33 C38 1.385(8) . ?
C33 C34 1.384(7) . ?
C1 C2 1.397(7) . ?
C1 C6 1.394(8) . ?
C5 C4 1.396(7) . ?
C5 C6 1.368(7) . ?
C4 C3 1.402(7) . ?
C4 C7 1.539(7) . ?
C2 C3 1.397(7) . ?
C2 C11 1.529(7) . ?
C39 C40 1.375(8) . ?
C39 C44 1.393(8) . ?
C55 C58 1.525(7) . ?
C55 C57 1.533(7) . ?
C55 C56 1.535(8) . ?
C65 C70 1.390(8) . ?
C65 C66 1.382(8) . ?
C71 C76 1.383(8) . ?
C71 C72 1.384(8) . ?
C51 C52 1.541(8) . ?
C51 C53 1.537(8) . ?
C51 C54 1.535(8) . ?
C11 C14 1.527(8) . ?
C11 C13 1.537(7) . ?
C11 C12 1.526(7) . ?
C38 C37 1.389(8) . ?
C59 C60 1.392(8) . ?
C59 C64 1.396(8) . ?
C7 C9 1.530(8) . ?
C7 C10 1.533(8) . ?
C7 C8 1.529(8) . ?
C21 C26 1.389(9) . ?
C21 C22 1.397(8) . ?
C60 C61 1.382(8) . ?
C37 C36 1.370(8) . ?
C40 C41 1.380(8) . ?
C76 C75 1.381(9) . ?
C62 C61 1.383(8) . ?
C62 C63 1.375(8) . ?
C27 C32 1.378(8) . ?
C27 C28 1.391(8) . ?
C64 C63 1.396(8) . ?
C70 C69 1.382(8) . ?
C36 C35 1.372(9) . ?
C34 C35 1.390(8) . ?
C69 C68 1.393(8) . ?
C72 C73 1.380(9) . ?
C26 C25 1.385(8) . ?
C15 C16 1.386(9) . ?
C15 C20 1.393(9) . ?
O6 C02L 1.450(11) . ?
O6 C02Q 1.428(11) . ?
C32 C31 1.371(9) . ?
C73 C74 1.381(10) . ?
C66 C67 1.382(9) . ?
C68 C67 1.374(9) . ?
C42 C41 1.362(8) . ?
C42 C43 1.376(9) . ?
C16 C17 1.390(9) . ?
C30 C31 1.363(9) . ?
C30 C29 1.382(10) . ?
C44 C43 1.384(8) . ?
C20 C19 1.374(10) . ?
C18 C17 1.381(10) . ?
C18 C19 1.379(11) . ?
C28 C29 1.385(9) . ?
C22 C23 1.382(9) . ?
C75 C74 1.386(10) . ?
C23 C24 1.368(11) . ?
C25 C24 1.391(10) . ?
O7 C77 1.333(11) . ?
O7 C80 1.395(12) . ?
C02L C02S 1.477(12) . ?
C78 C77 1.400(11) . ?
C78 C79 1.483(11) . ?
C02Q C02U 1.530(13) . ?
C79 C80 1.469(12) . ?
C02S C02U 1.519(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F7 Sb1 F6 178.8(2) . . ?
F7 Sb1 F11 81.9(4) . . ?
F7 Sb1 F2 89.0(5) . . ?
F6 Sb1 F11 98.5(4) . . ?
F6 Sb1 F2 89.9(5) . . ?
F5 Sb1 F7 93.7(3) . . ?
F5 Sb1 F6 87.5(3) . . ?
F5 Sb1 F11 69.6(7) . . ?
F5 Sb1 F10 108.0(7) . . ?
F5 Sb1 F2 162.8(10) . . ?
F1 Sb1 F7 89.5(3) . . ?
F1 Sb1 F6 90.6(3) . . ?
F1 Sb1 F5 89.3(5) . . ?
F1 Sb1 F11 156.5(8) . . ?
F1 Sb1 F10 161.4(7) . . ?
F1 Sb1 F2 73.8(9) . . ?
F10 Sb1 F7 96.2(3) . . ?
F10 Sb1 F6 83.4(4) . . ?
F10 Sb1 F2 88.6(11) . . ?
F9 Sb1 F7 86.0(6) . . ?
F9 Sb1 F6 92.8(6) . . ?
F9 Sb1 F5 162.9(16) . . ?
F9 Sb1 F1 107.9(16) . . ?
F9 Sb1 F11 93.5(17) . . ?
P4 Ag1 P3 115.92(11) . . ?
P1 Ag1 P4 131.38(19) . . ?
P1 Ag1 P3 109.38(14) . . ?
O3 P4 Ag1 103.79(15) . . ?
O3 P4 C33 101.3(2) . . ?
O3 P4 C27 99.5(2) . . ?
O3 P4 Ag2 114.7(2) . . ?
C33 P4 Ag1 114.58(18) . . ?
C33 P4 Ag2 117.55(18) . . ?
C27 P4 Ag1 129.7(2) . . ?
C27 P4 C33 103.4(2) . . ?
C27 P4 Ag2 117.6(3) . . ?
O1 P1 Ag1 117.65(18) . . ?
O1 P1 C39 98.9(2) . . ?
O1 P1 C71 101.2(2) . . ?
O1 P1 Ag2 103.3(2) . . ?
C39 P1 Ag1 115.93(19) . . ?
C39 P1 C71 103.7(2) . . ?
C39 P1 Ag2 123.3(2) . . ?
C71 P1 Ag1 116.8(2) . . ?
C71 P1 Ag2 121.62(19) . . ?
O2 P2 C65 103.1(2) . . ?
O2 P2 C59 98.3(2) . . ?
C59 P2 C65 102.7(2) . . ?
O4 P3 Ag1 97.72(15) . . ?
O4 P3 C21 104.3(2) . . ?
O4 P3 C15 98.8(2) . . ?
C21 P3 Ag1 114.9(2) . . ?
C21 P3 C15 102.2(3) . . ?
C15 P3 Ag1 133.8(2) . . ?
C45 O2 P2 120.9(3) . . ?
C1 O3 P4 118.3(3) . . ?
C47 O1 P1 121.4(3) . . ?
C5 O4 P3 119.2(3) . . ?
O2 C45 C48 119.9(4) . . ?
C46 C45 O2 119.3(5) . . ?
C46 C45 C48 120.8(4) . . ?
C49 C50 C47 114.4(4) . . ?
C49 C50 C51 123.5(5) . . ?
C47 C50 C51 122.1(4) . . ?
C50 C49 C48 126.8(5) . . ?
C45 C48 C55 122.6(4) . . ?
C49 C48 C45 114.9(4) . . ?
C49 C48 C55 122.4(5) . . ?
C50 C47 O1 119.2(4) . . ?
C46 C47 O1 118.7(5) . . ?
C46 C47 C50 122.0(5) . . ?
C38 C33 P4 122.2(4) . . ?
C34 C33 P4 118.4(4) . . ?
C34 C33 C38 119.3(5) . . ?
O3 C1 C2 120.8(5) . . ?
C6 C1 O3 117.9(5) . . ?
C6 C1 C2 121.3(5) . . ?
O4 C5 C4 120.6(4) . . ?
C6 C5 O4 118.1(5) . . ?
C6 C5 C4 121.2(5) . . ?
C5 C4 C3 115.2(5) . . ?
C5 C4 C7 122.3(5) . . ?
C3 C4 C7 122.4(5) . . ?
C1 C2 C11 122.3(5) . . ?
C3 C2 C1 114.6(5) . . ?
C3 C2 C11 123.1(5) . . ?
C40 C39 P1 118.4(4) . . ?
C40 C39 C44 119.8(5) . . ?
C44 C39 P1 121.5(4) . . ?
C48 C55 C57 109.3(4) . . ?
C48 C55 C56 111.4(4) . . ?
C58 C55 C48 110.3(4) . . ?
C58 C55 C57 111.1(4) . . ?
C58 C55 C56 106.6(5) . . ?
C57 C55 C56 108.2(5) . . ?
C70 C65 P2 122.5(4) . . ?
C66 C65 P2 117.9(4) . . ?
C66 C65 C70 119.4(5) . . ?
C2 C3 C4 126.2(5) . . ?
C5 C6 C1 120.9(5) . . ?
C76 C71 P1 122.5(4) . . ?
C76 C71 C72 119.4(5) . . ?
C72 C71 P1 118.0(4) . . ?
C47 C46 C45 120.7(5) . . ?
C50 C51 C52 110.2(4) . . ?
C50 C51 C53 110.1(4) . . ?
C50 C51 C54 111.3(4) . . ?
C53 C51 C52 110.9(5) . . ?
C54 C51 C52 107.1(5) . . ?
C54 C51 C53 107.2(5) . . ?
C2 C11 C13 110.8(4) . . ?
C14 C11 C2 110.1(4) . . ?
C14 C11 C13 109.1(5) . . ?
C12 C11 C2 111.4(5) . . ?
C12 C11 C14 107.9(5) . . ?
C12 C11 C13 107.4(4) . . ?
C33 C38 C37 120.2(5) . . ?
C60 C59 P2 116.1(4) . . ?
C60 C59 C64 119.1(5) . . ?
C64 C59 P2 124.7(4) . . ?
C9 C7 C4 110.0(4) . . ?
C9 C7 C10 110.6(5) . . ?
C10 C7 C4 109.6(4) . . ?
C8 C7 C4 111.2(5) . . ?
C8 C7 C9 108.0(4) . . ?
C8 C7 C10 107.5(5) . . ?
C26 C21 P3 121.5(4) . . ?
C26 C21 C22 120.4(6) . . ?
C22 C21 P3 118.1(5) . . ?
C61 C60 C59 120.6(6) . . ?
C36 C37 C38 120.2(6) . . ?
C39 C40 C41 119.9(5) . . ?
C75 C76 C71 119.6(6) . . ?
C63 C62 C61 119.9(5) . . ?
C32 C27 P4 119.4(4) . . ?
C32 C27 C28 119.0(6) . . ?
C28 C27 P4 121.4(5) . . ?
C59 C64 C63 119.7(5) . . ?
C69 C70 C65 120.6(5) . . ?
C60 C61 C62 120.2(5) . . ?
C37 C36 C35 120.0(6) . . ?
C33 C34 C35 119.8(6) . . ?
C70 C69 C68 119.3(6) . . ?
C73 C72 C71 120.9(6) . . ?
C25 C26 C21 119.8(6) . . ?
C16 C15 P3 123.8(5) . . ?
C16 C15 C20 119.7(6) . . ?
C20 C15 P3 116.5(5) . . ?
C02Q O6 C02L 106.0(7) . . ?
C36 C35 C34 120.5(6) . . ?
C31 C32 C27 120.8(6) . . ?
C72 C73 C74 119.8(6) . . ?
C67 C66 C65 120.1(6) . . ?
C62 C63 C64 120.5(6) . . ?
C67 C68 C69 120.1(6) . . ?
C41 C42 C43 120.6(6) . . ?
C15 C16 C17 119.1(6) . . ?
C68 C67 C66 120.4(6) . . ?
C31 C30 C29 120.0(6) . . ?
C42 C41 C40 120.3(6) . . ?
C43 C44 C39 119.6(6) . . ?
C19 C20 C15 120.4(7) . . ?
C19 C18 C17 119.3(7) . . ?
C30 C31 C32 120.4(6) . . ?
C29 C28 C27 119.9(6) . . ?
C18 C17 C16 121.1(7) . . ?
C23 C22 C21 118.9(7) . . ?
C76 C75 C74 121.0(6) . . ?
C24 C23 C22 120.9(7) . . ?
C26 C25 C24 119.5(7) . . ?
C73 C74 C75 119.2(6) . . ?
C20 C19 C18 120.4(7) . . ?
C42 C43 C44 119.7(6) . . ?
C30 C29 C28 119.8(6) . . ?
C23 C24 C25 120.5(6) . . ?
C77 O7 C80 112.7(7) . . ?
O6 C02L C02S 107.2(9) . . ?
C77 C78 C79 107.3(8) . . ?
O7 C77 C78 109.2(8) . . ?
O6 C02Q C02U 102.6(8) . . ?
C80 C79 C78 104.5(8) . . ?
C02L C02S C02U 105.1(9) . . ?
O7 C80 C79 105.8(7) . . ?
C02S C02U C02Q 103.6(9) . . ?
P4 Ag2 P1 141.74(14) . . ?

_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_a1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2244753'
loop_
_audit_author_name
_audit_author_address
'Moushakhi Ghosh'
;Indian Institute of Science Education and Research Pune
India
;
_audit_update_record             
;
2023-02-26 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2022-03-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H80 Ag4 Br4 O4 P4, C H2 Cl2'
_chemical_formula_sum            'C77 H82 Ag4 Br4 Cl2 O4 P4'
_chemical_formula_weight         2017.32
_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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   16.1275(5)
_cell_length_b                   24.4987(8)
_cell_length_c                   21.1870(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.5650(10)
_cell_angle_gamma                90
_cell_volume                     8064.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9666
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.130
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1059 before and 0.0362 after correction. The Ratio of minimum to maximum transmission is 0.6938. 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    1.662
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3992
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            174464
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.370
_diffrn_reflns_theta_min         1.996
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8082
_reflns_number_total             10039
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.000260(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         10039
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.071
_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)+(0.0256P)²+9.5464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0588
_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. Others
 Fixed Sof: H1A(0.5) H1B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C0AA(H0AA), C24(H24), C22(H22), C25(H25), C4(H4), C16(H16),
 C20(H20), C23(H23), C34(H34), C38(H38), C28(H28), C36(H36), C17(H17), C35(H35),
  C37(H37), C32(H32), C18(H18), C19(H19), C29(H29), C30(H30), C31(H31)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C10(H10A,H10B,H10C), C14(H14A,H14B,
 H14C), C12(H12A,H12B,H12C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.46640(2) 0.43593(2) 0.32665(2) 0.02689(5) Uani 1 1 d . . . . .
Ag2 Ag 0.37829(2) 0.52089(2) 0.22608(2) 0.02786(5) Uani 1 1 d . . . . .
Br1 Br 0.61709(2) 0.40982(2) 0.30528(2) 0.02285(6) Uani 1 1 d . . . . .
Br2 Br 0.49239(2) 0.54735(2) 0.15933(2) 0.02430(6) Uani 1 1 d . . . . .
P2 P 0.23777(3) 0.55271(2) 0.22594(3) 0.01852(12) Uani 1 1 d . . . . .
P1 P 0.38247(4) 0.40684(2) 0.39807(3) 0.01885(12) Uani 1 1 d . . . . .
O2 O 0.29601(9) 0.37065(6) 0.36486(7) 0.0220(3) Uani 1 1 d . . . . .
O1 O 0.15865(9) 0.50836(6) 0.20890(8) 0.0217(3) Uani 1 1 d . . . . .
C21 C 0.34324(14) 0.45709(9) 0.44543(10) 0.0205(4) Uani 1 1 d . . . . .
C26 C 0.38963(15) 0.50504(10) 0.46374(11) 0.0263(5) Uani 1 1 d . . . . .
H26 H 0.438020 0.512144 0.449121 0.032 Uiso 1 1 calc R . . . .
C0AA C 0.22672(13) 0.43985(8) 0.28741(11) 0.0180(4) Uani 1 1 d . . . . .
H0AA H 0.261150 0.466516 0.312855 0.022 Uiso 1 1 calc R . . . .
C6 C 0.16697(13) 0.45413(8) 0.22979(11) 0.0170(4) Uani 1 1 d . . . . .
C2 C 0.23527(13) 0.38586(9) 0.30717(10) 0.0176(4) Uani 1 1 d . . . . .
C33 C 0.19275(14) 0.60140(8) 0.16124(11) 0.0200(4) Uani 1 1 d . . . . .
C15 C 0.43783(14) 0.35684(9) 0.45787(11) 0.0225(5) Uani 1 1 d . . . . .
C24 C 0.29072(16) 0.53290(11) 0.52394(12) 0.0333(6) Uani 1 1 d . . . . .
H24 H 0.273926 0.557845 0.551210 0.040 Uiso 1 1 calc R . . . .
C27 C 0.22282(14) 0.58556(9) 0.29894(11) 0.0211(5) Uani 1 1 d . . . . .
C22 C 0.26842(15) 0.44836(10) 0.46456(12) 0.0277(5) Uani 1 1 d . . . . .
H22 H 0.235935 0.417015 0.451153 0.033 Uiso 1 1 calc R . . . .
C5 C 0.11113(13) 0.41597(8) 0.19204(10) 0.0175(4) Uani 1 1 d . . . . .
C25 C 0.36357(17) 0.54213(11) 0.50377(13) 0.0336(6) Uani 1 1 d . . . . .
H25 H 0.395699 0.573613 0.517143 0.040 Uiso 1 1 calc R . . . .
C4 C 0.12183(14) 0.36243(9) 0.21528(11) 0.0222(5) Uani 1 1 d . . . . .
H4 H 0.084929 0.336167 0.191237 0.027 Uiso 1 1 calc R . . . .
C3 C 0.18302(13) 0.34492(9) 0.27138(11) 0.0200(4) Uani 1 1 d . . . . .
C16 C 0.42957(15) 0.35397(11) 0.52150(12) 0.0311(6) Uani 1 1 d . . . . .
H16 H 0.394344 0.378643 0.535418 0.037 Uiso 1 1 calc R . . . .
C20 C 0.49260(15) 0.32047(10) 0.43842(13) 0.0305(5) Uani 1 1 d . . . . .
H20 H 0.500048 0.322833 0.396474 0.037 Uiso 1 1 calc R . . . .
C23 C 0.24229(16) 0.48631(11) 0.50354(13) 0.0329(6) Uani 1 1 d . . . . .
H23 H 0.192001 0.480534 0.516128 0.039 Uiso 1 1 calc R . . . .
C7 C 0.04175(14) 0.43125(9) 0.12926(11) 0.0222(5) Uani 1 1 d . . . . .
C34 C 0.24071(15) 0.61544(9) 0.11842(11) 0.0243(5) Uani 1 1 d . . . . .
H34 H 0.294806 0.600081 0.123328 0.029 Uiso 1 1 calc R . . . .
C38 C 0.11179(15) 0.62465(10) 0.15351(12) 0.0272(5) Uani 1 1 d . . . . .
H38 H 0.079470 0.615729 0.182383 0.033 Uiso 1 1 calc R . . . .
C28 C 0.15028(16) 0.57658(10) 0.32067(13) 0.0303(5) Uani 1 1 d . . . . .
H28 H 0.107775 0.552788 0.297887 0.036 Uiso 1 1 calc R . . . .
C36 C 0.12800(16) 0.67475(10) 0.06035(12) 0.0294(5) Uani 1 1 d . . . . .
H36 H 0.106090 0.699213 0.026409 0.035 Uiso 1 1 calc R . . . .
C17 C 0.47394(18) 0.31425(12) 0.56427(14) 0.0409(7) Uani 1 1 d . . . . .
H17 H 0.468324 0.312438 0.606777 0.049 Uiso 1 1 calc R . . . .
C11 C 0.19274(15) 0.28437(9) 0.29127(12) 0.0273(5) Uani 1 1 d . . . . .
C35 C 0.20813(16) 0.65252(10) 0.06797(12) 0.0281(5) Uani 1 1 d . . . . .
H35 H 0.240686 0.662181 0.039514 0.034 Uiso 1 1 calc R . . . .
C37 C 0.07948(16) 0.66094(10) 0.10299(13) 0.0323(6) Uani 1 1 d . . . . .
H37 H 0.025160 0.676121 0.097582 0.039 Uiso 1 1 calc R . . . .
C32 C 0.28629(16) 0.62069(11) 0.33400(13) 0.0349(6) Uani 1 1 d . . . . .
H32 H 0.336185 0.626215 0.320798 0.042 Uiso 1 1 calc R . . . .
C9 C -0.02060(15) 0.47285(11) 0.14529(13) 0.0322(6) Uani 1 1 d . . . . .
H9A H -0.045477 0.457985 0.177947 0.048 Uiso 1 1 calc GR . . . .
H9B H -0.065407 0.480884 0.106348 0.048 Uiso 1 1 calc GR . . . .
H9C H 0.010037 0.505755 0.161598 0.048 Uiso 1 1 calc GR . . . .
C18 C 0.52586(18) 0.27779(11) 0.54409(14) 0.0418(7) Uani 1 1 d . . . . .
H18 H 0.554404 0.250886 0.572745 0.050 Uiso 1 1 calc R . . . .
C19 C 0.53624(17) 0.28062(11) 0.48147(15) 0.0395(7) Uani 1 1 d . . . . .
H19 H 0.572170 0.256032 0.468215 0.047 Uiso 1 1 calc R . . . .
C29 C 0.14078(18) 0.60278(11) 0.37600(14) 0.0378(6) Uani 1 1 d . . . . .
H29 H 0.092336 0.596151 0.390722 0.045 Uiso 1 1 calc R . . . .
C30 C 0.20268(19) 0.63865(12) 0.40943(14) 0.0418(7) Uani 1 1 d . . . . .
H30 H 0.195580 0.656929 0.446090 0.050 Uiso 1 1 calc R . . . .
C13 C 0.28285(16) 0.26426(10) 0.29268(14) 0.0348(6) Uani 1 1 d . . . . .
H13A H 0.293730 0.271114 0.251011 0.052 Uiso 1 1 calc GR . . . .
H13B H 0.286794 0.225782 0.301569 0.052 Uiso 1 1 calc GR . . . .
H13C H 0.324661 0.283234 0.326351 0.052 Uiso 1 1 calc GR . . . .
C10 C 0.08361(18) 0.45509(13) 0.07851(13) 0.0389(6) Uani 1 1 d . . . . .
H10A H 0.112234 0.488609 0.094842 0.058 Uiso 1 1 calc GR . . . .
H10B H 0.040116 0.462043 0.038463 0.058 Uiso 1 1 calc GR . . . .
H10C H 0.124724 0.429559 0.070400 0.058 Uiso 1 1 calc GR . . . .
C14 C 0.17541(19) 0.27642(11) 0.35803(15) 0.0414(7) Uani 1 1 d . . . . .
H14A H 0.216374 0.297120 0.390429 0.062 Uiso 1 1 calc GR . . . .
H14B H 0.180692 0.238432 0.369534 0.062 Uiso 1 1 calc GR . . . .
H14C H 0.118259 0.288700 0.356110 0.062 Uiso 1 1 calc GR . . . .
C31 C 0.27499(19) 0.64731(13) 0.38837(15) 0.0469(7) Uani 1 1 d . . . . .
H31 H 0.316930 0.671462 0.411107 0.056 Uiso 1 1 calc R . . . .
C12 C 0.1290(2) 0.24840(10) 0.24168(18) 0.0518(9) Uani 1 1 d . . . . .
H12A H 0.071254 0.259610 0.239342 0.078 Uiso 1 1 calc GR . . . .
H12B H 0.136705 0.210963 0.255384 0.078 Uiso 1 1 calc GR . . . .
H12C H 0.139328 0.252141 0.199315 0.078 Uiso 1 1 calc GR . . . .
C8 C -0.01210(19) 0.38190(11) 0.09852(15) 0.0455(8) Uani 1 1 d . . . . .
H8A H 0.024568 0.354985 0.086989 0.068 Uiso 1 1 calc GR . . . .
H8B H -0.055054 0.393161 0.059893 0.068 Uiso 1 1 calc GR . . . .
H8C H -0.039629 0.366548 0.129375 0.068 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.06650(7) 0.73667(5) 0.31185(6) 0.0850(4) Uani 1 1 d . . . . .
C1 C 0.000000 0.77660(19) 0.250000 0.0556(12) Uani 1 2 d S T P . .
H1A H -0.035510 0.799898 0.269052 0.067 Uiso 0.5 1 calc R . . . .
H1B H 0.035510 0.799900 0.230949 0.067 Uiso 0.5 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag2 3.0442(3) . ?
Ag1 Br1 2.6667(3) . ?
Ag1 Br1 2.8312(3) 2_655 ?
Ag1 Br2 2.8063(3) 2_655 ?
Ag1 P1 2.3934(6) . ?
Ag2 Br1 2.8066(3) 2_655 ?
Ag2 Br2 2.8189(3) 2_655 ?
Ag2 Br2 2.6839(3) . ?
Ag2 P2 2.3958(6) . ?
P2 O1 1.6406(15) . ?
P2 C33 1.815(2) . ?
P2 C27 1.816(2) . ?
P1 O2 1.6429(16) . ?
P1 C21 1.806(2) . ?
P1 C15 1.815(2) . ?
O2 C2 1.396(2) . ?
O1 C6 1.395(2) . ?
C21 C26 1.391(3) . ?
C21 C22 1.389(3) . ?
C26 H26 0.9300 . ?
C26 C25 1.383(3) . ?
C0AA H0AA 0.9300 . ?
C0AA C6 1.382(3) . ?
C0AA C2 1.383(3) . ?
C6 C5 1.392(3) . ?
C2 C3 1.396(3) . ?
C33 C34 1.384(3) . ?
C33 C38 1.393(3) . ?
C15 C16 1.392(3) . ?
C15 C20 1.393(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.372(4) . ?
C24 C23 1.385(4) . ?
C27 C28 1.385(3) . ?
C27 C32 1.390(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.382(3) . ?
C5 C4 1.395(3) . ?
C5 C7 1.537(3) . ?
C25 H25 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.393(3) . ?
C3 C11 1.538(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.390(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.391(4) . ?
C23 H23 0.9300 . ?
C7 C9 1.532(3) . ?
C7 C10 1.530(3) . ?
C7 C8 1.529(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.394(3) . ?
C38 H38 0.9300 . ?
C38 C37 1.381(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(4) . ?
C36 H36 0.9300 . ?
C36 C35 1.371(3) . ?
C36 C37 1.386(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.369(4) . ?
C11 C13 1.527(3) . ?
C11 C14 1.526(4) . ?
C11 C12 1.535(4) . ?
C35 H35 0.9300 . ?
C37 H37 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.378(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C19 1.383(4) . ?
C19 H19 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.375(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.372(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C31 H31 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
Cl1 C1 1.752(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?

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
Br1 Ag1 Ag2 108.697(8) . . ?
Br1 Ag1 Ag2 56.930(7) 2_655 . ?
Br1 Ag1 Br1 89.529(9) . 2_655 ?
Br1 Ag1 Br2 92.894(9) . 2_655 ?
Br2 Ag1 Ag2 57.437(7) 2_655 . ?
Br2 Ag1 Br1 111.133(9) 2_655 2_655 ?
P1 Ag1 Ag2 114.152(15) . . ?
P1 Ag1 Br1 110.926(16) . 2_655 ?
P1 Ag1 Br1 137.033(16) . . ?
P1 Ag1 Br2 112.380(16) . 2_655 ?
Br1 Ag2 Ag1 57.709(7) 2_655 . ?
Br1 Ag2 Br2 111.489(9) 2_655 2_655 ?
Br2 Ag2 Ag1 106.066(8) . . ?
Br2 Ag2 Ag1 57.037(7) 2_655 . ?
Br2 Ag2 Br1 92.519(9) . 2_655 ?
Br2 Ag2 Br2 86.837(10) . 2_655 ?
P2 Ag2 Ag1 119.148(15) . . ?
P2 Ag2 Br1 113.600(15) . 2_655 ?
P2 Ag2 Br2 114.031(16) . 2_655 ?
P2 Ag2 Br2 134.653(16) . . ?
Ag1 Br1 Ag1 84.254(8) . 2_655 ?
Ag1 Br1 Ag2 83.744(8) . 2_655 ?
Ag2 Br1 Ag1 65.363(7) 2_655 2_655 ?
Ag1 Br2 Ag2 65.525(7) 2_655 2_655 ?
Ag2 Br2 Ag1 83.435(8) . 2_655 ?
Ag2 Br2 Ag2 86.794(9) . 2_655 ?
O1 P2 Ag2 117.67(6) . . ?
O1 P2 C33 98.00(9) . . ?
O1 P2 C27 101.99(9) . . ?
C33 P2 Ag2 113.66(7) . . ?
C33 P2 C27 103.55(10) . . ?
C27 P2 Ag2 119.00(7) . . ?
O2 P1 Ag1 116.67(6) . . ?
O2 P1 C21 102.83(9) . . ?
O2 P1 C15 97.86(9) . . ?
C21 P1 Ag1 119.34(8) . . ?
C21 P1 C15 104.61(10) . . ?
C15 P1 Ag1 112.74(8) . . ?
C2 O2 P1 123.12(13) . . ?
C6 O1 P2 123.91(13) . . ?
C26 C21 P1 119.22(17) . . ?
C22 C21 P1 121.22(18) . . ?
C22 C21 C26 119.6(2) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 C21 119.8(2) . . ?
C25 C26 H26 120.1 . . ?
C6 C0AA H0AA 120.0 . . ?
C6 C0AA C2 119.91(19) . . ?
C2 C0AA H0AA 120.0 . . ?
C0AA C6 O1 120.40(19) . . ?
C0AA C6 C5 121.86(19) . . ?
C5 C6 O1 117.70(18) . . ?
C0AA C2 O2 120.64(19) . . ?
C0AA C2 C3 121.75(19) . . ?
C3 C2 O2 117.60(18) . . ?
C34 C33 P2 118.53(17) . . ?
C34 C33 C38 119.5(2) . . ?
C38 C33 P2 121.99(18) . . ?
C16 C15 P1 123.59(19) . . ?
C16 C15 C20 119.2(2) . . ?
C20 C15 P1 117.22(18) . . ?
C25 C24 H24 120.1 . . ?
C25 C24 C23 119.8(2) . . ?
C23 C24 H24 120.1 . . ?
C28 C27 P2 121.98(18) . . ?
C28 C27 C32 119.2(2) . . ?
C32 C27 P2 118.85(18) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 H22 120.0 . . ?
C6 C5 C4 115.40(19) . . ?
C6 C5 C7 122.82(18) . . ?
C4 C5 C7 121.78(19) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.6(2) . . ?
C24 C25 H25 119.7 . . ?
C5 C4 H4 117.2 . . ?
C3 C4 C5 125.6(2) . . ?
C3 C4 H4 117.2 . . ?
C2 C3 C11 122.8(2) . . ?
C4 C3 C2 115.36(19) . . ?
C4 C3 C11 121.8(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.3(3) . . ?
C19 C20 H20 119.9 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.2(2) . . ?
C22 C23 H23 119.9 . . ?
C9 C7 C5 109.81(19) . . ?
C10 C7 C5 110.18(19) . . ?
C10 C7 C9 110.0(2) . . ?
C8 C7 C5 111.99(19) . . ?
C8 C7 C9 106.8(2) . . ?
C8 C7 C10 108.0(2) . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(2) . . ?
C35 C34 H34 119.9 . . ?
C33 C38 H38 120.0 . . ?
C37 C38 C33 120.1(2) . . ?
C37 C38 H38 120.0 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.3(2) . . ?
C29 C28 H28 119.9 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.4(2) . . ?
C37 C36 H36 119.8 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C13 C11 C3 110.06(19) . . ?
C13 C11 C12 106.7(2) . . ?
C14 C11 C3 110.3(2) . . ?
C14 C11 C13 110.5(2) . . ?
C14 C11 C12 107.8(2) . . ?
C12 C11 C3 111.5(2) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.9(2) . . ?
C36 C35 H35 120.1 . . ?
C38 C37 C36 120.0(2) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C27 C32 H32 120.1 . . ?
C31 C32 C27 119.7(2) . . ?
C31 C32 H32 120.1 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C20 C19 H19 120.2 . . ?
C18 C19 C20 119.6(3) . . ?
C18 C19 H19 120.2 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.6(3) . . ?
C31 C30 H30 120.2 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C32 C31 H31 119.6 . . ?
C30 C31 C32 120.9(3) . . ?
C30 C31 H31 119.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Cl1 C1 Cl1 112.1(3) 2 . ?
Cl1 C1 H1A 109.2 2 . ?
Cl1 C1 H1A 109.2 . . ?
Cl1 C1 H1B 109.2 . . ?
Cl1 C1 H1B 109.2 2 . ?
H1A C1 H1B 107.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT601_a1_a                
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        117 Ang**3
RESPONSE: It is a consequence of crystal packing 
;
# end Validation Reply Form
####################################################################### 
# 
# 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_platon_pl
_database_code_depnum_ccdc_archive 'CCDC 2244757'
loop_
_audit_author_name
_audit_author_address
'Moushakhi Ghosh'
;Indian Institute of Science Education and Research Pune
India
;
_audit_update_record             
;
2023-02-26 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2022-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C38 H40 Au2 Cl2 O2 P2), 2(C4 H8 O)'
_chemical_formula_sum            'C84 H96 Au4 Cl4 O6 P4'
_chemical_formula_weight         2255.15
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   21.921(9)
_cell_length_b                   16.939(7)
_cell_length_c                   24.632(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.918(13)
_cell_angle_gamma                90
_cell_volume                     9080(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8957
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.652
_shelx_estimated_absorpt_T_min   0.231
_exptl_absorpt_coefficient_mu    6.677
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1343 before and 0.0759 after correction. The Ratio of minimum to maximum transmission is 0.6146. 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    1.650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4368
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1064
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            248168
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         2.173
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12689
_reflns_number_total             16446
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.847
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     931
_refine_ls_number_reflns         16446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.017
_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)+(0.0202P)²+80.9639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0808
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C85(H85A,H85B), C86(H86A,H86B), C88(H88A,H88B), C87(H87A,H87B), C5(H5A,H5B),
 C79(H79A,H79B), C80(H80A,H80B), C82(H82A,H82B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
 C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33),
  C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
 C44(H44), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C62(H62), C63(H63),
  C64(H64), C65(H65), C66(H66), C68(H68), C69(H69), C70(H70), C71(H71),
 C72(H72), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C48(H48A,H48B,H48C), C49(H49A,
 H49B,H49C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.52053(2) 0.15246(2) 0.34532(2) 0.01947(6) Uani 1 1 d . . . . .
Au2 Au 0.25585(2) 0.12698(2) 0.41451(2) 0.02148(7) Uani 1 1 d . . . . .
Cl4 Cl 0.58696(8) 0.24941(10) 0.37849(7) 0.0296(4) Uani 1 1 d . . . . .
Cl3 Cl 0.19519(9) 0.02430(11) 0.38082(8) 0.0363(4) Uani 1 1 d . . . . .
P1 P 0.45277(7) 0.06116(10) 0.31455(6) 0.0165(3) Uani 1 1 d . . . . .
P2 P 0.31151(7) 0.23036(9) 0.44615(6) 0.0140(3) Uani 1 1 d . . . . .
O1 O 0.39394(19) 0.0954(2) 0.27456(16) 0.0178(9) Uani 1 1 d . . . . .
O2 O 0.32952(19) 0.2891(2) 0.39831(16) 0.0156(9) Uani 1 1 d . . . . .
C3 C 0.3615(3) 0.1931(4) 0.3359(2) 0.0175(14) Uani 1 1 d . . . . .
H3 H 0.377670 0.161580 0.366142 0.021 Uiso 1 1 calc R . . . .
C4 C 0.3664(3) 0.1682(3) 0.2827(2) 0.0151(13) Uani 1 1 d . . . . .
C1 C 0.3430(3) 0.2132(4) 0.2375(2) 0.0151(13) Uani 1 1 d . . . . .
C6 C 0.3149(3) 0.2842(4) 0.2494(2) 0.0161(13) Uani 1 1 d . . . . .
H6 H 0.299412 0.316433 0.219327 0.019 Uiso 1 1 calc R . . . .
C7 C 0.3075(3) 0.3117(4) 0.3012(2) 0.0158(13) Uani 1 1 d . . . . .
C8 C 0.3325(3) 0.2646(4) 0.3443(2) 0.0136(13) Uani 1 1 d . . . . .
C9 C 0.2774(3) 0.3914(4) 0.3102(2) 0.0182(14) Uani 1 1 d . . . . .
C10 C 0.2219(3) 0.3808(4) 0.3435(3) 0.0275(16) Uani 1 1 d . . . . .
H10A H 0.192844 0.342790 0.324862 0.041 Uiso 1 1 calc GR . . . .
H10B H 0.201257 0.431724 0.346392 0.041 Uiso 1 1 calc GR . . . .
H10C H 0.236597 0.361302 0.380196 0.041 Uiso 1 1 calc GR . . . .
C11 C 0.3239(3) 0.4483(4) 0.3404(3) 0.0273(16) Uani 1 1 d . . . . .
H11A H 0.335830 0.428933 0.377706 0.041 Uiso 1 1 calc GR . . . .
H11B H 0.305322 0.500715 0.341911 0.041 Uiso 1 1 calc GR . . . .
H11C H 0.360352 0.451542 0.321089 0.041 Uiso 1 1 calc GR . . . .
C12 C 0.2518(3) 0.4296(4) 0.2553(2) 0.0210(14) Uani 1 1 d . . . . .
H12A H 0.285649 0.439939 0.233644 0.031 Uiso 1 1 calc GR . . . .
H12B H 0.231393 0.479407 0.262279 0.031 Uiso 1 1 calc GR . . . .
H12C H 0.222194 0.393737 0.235136 0.031 Uiso 1 1 calc GR . . . .
C13 C 0.3492(3) 0.1882(4) 0.1779(3) 0.0270(16) Uani 1 1 d . . . . .
C14 C 0.3170(4) 0.1085(4) 0.1659(3) 0.0341(19) Uani 1 1 d . . . . .
H14A H 0.336281 0.068503 0.191129 0.051 Uiso 1 1 calc GR . . . .
H14B H 0.320870 0.092668 0.128162 0.051 Uiso 1 1 calc GR . . . .
H14C H 0.273461 0.113377 0.170661 0.051 Uiso 1 1 calc GR . . . .
C15 C 0.4169(4) 0.1819(4) 0.1697(3) 0.0332(18) Uani 1 1 d . . . . .
H15A H 0.437219 0.232759 0.178255 0.050 Uiso 1 1 calc GR . . . .
H15B H 0.420451 0.167961 0.131559 0.050 Uiso 1 1 calc GR . . . .
H15C H 0.436673 0.141092 0.193913 0.050 Uiso 1 1 calc GR . . . .
C16 C 0.3188(4) 0.2480(4) 0.1366(3) 0.0360(19) Uani 1 1 d . . . . .
H16A H 0.275132 0.252962 0.141204 0.054 Uiso 1 1 calc GR . . . .
H16B H 0.322771 0.229910 0.099423 0.054 Uiso 1 1 calc GR . . . .
H16C H 0.338892 0.299415 0.142787 0.054 Uiso 1 1 calc GR . . . .
C17 C 0.4200(3) 0.0120(4) 0.3693(3) 0.0209(14) Uani 1 1 d . . . . .
C18 C 0.3710(4) -0.0389(5) 0.3581(3) 0.050(2) Uani 1 1 d . . . . .
H18 H 0.356319 -0.051081 0.321188 0.060 Uiso 1 1 calc R . . . .
C19 C 0.3431(4) -0.0723(6) 0.4000(4) 0.064(3) Uani 1 1 d . . . . .
H19 H 0.309419 -0.107270 0.391631 0.076 Uiso 1 1 calc R . . . .
C20 C 0.3635(5) -0.0556(5) 0.4532(4) 0.052(3) Uani 1 1 d . . . . .
H20 H 0.343282 -0.077356 0.481806 0.063 Uiso 1 1 calc R . . . .
C21 C 0.4133(6) -0.0075(5) 0.4652(3) 0.060(3) Uani 1 1 d . . . . .
H21 H 0.428680 0.002748 0.502266 0.072 Uiso 1 1 calc R . . . .
C22 C 0.4414(4) 0.0266(4) 0.4234(3) 0.042(2) Uani 1 1 d . . . . .
H22 H 0.475782 0.060332 0.432096 0.050 Uiso 1 1 calc R . . . .
C23 C 0.4775(3) -0.0131(4) 0.2700(3) 0.0210(15) Uani 1 1 d . . . . .
C24 C 0.4381(4) -0.0498(5) 0.2298(4) 0.056(3) Uani 1 1 d . . . . .
H24 H 0.395914 -0.035643 0.224713 0.067 Uiso 1 1 calc R . . . .
C25 C 0.4597(4) -0.1071(6) 0.1969(4) 0.061(3) Uani 1 1 d . . . . .
H25 H 0.432311 -0.132109 0.169340 0.073 Uiso 1 1 calc R . . . .
C26 C 0.5206(4) -0.1278(5) 0.2043(3) 0.040(2) Uani 1 1 d . . . . .
H26 H 0.535415 -0.167054 0.181642 0.048 Uiso 1 1 calc R . . . .
C27 C 0.5602(3) -0.0920(4) 0.2443(3) 0.0326(17) Uani 1 1 d . . . . .
H27 H 0.602188 -0.107068 0.249752 0.039 Uiso 1 1 calc R . . . .
C28 C 0.5389(3) -0.0341(4) 0.2765(3) 0.0272(16) Uani 1 1 d . . . . .
H28 H 0.566649 -0.008470 0.303476 0.033 Uiso 1 1 calc R . . . .
C29 C 0.3844(3) 0.2105(4) 0.4856(2) 0.0187(14) Uani 1 1 d . . . . .
C30 C 0.3863(3) 0.1665(4) 0.5336(3) 0.0263(16) Uani 1 1 d . . . . .
H30 H 0.349207 0.146989 0.544949 0.032 Uiso 1 1 calc R . . . .
C31 C 0.4414(3) 0.1512(4) 0.5647(3) 0.0309(17) Uani 1 1 d . . . . .
H31 H 0.442281 0.121818 0.597686 0.037 Uiso 1 1 calc R . . . .
C32 C 0.4956(3) 0.1784(4) 0.5481(3) 0.0315(18) Uani 1 1 d . . . . .
H32 H 0.533553 0.167799 0.569762 0.038 Uiso 1 1 calc R . . . .
C33 C 0.4951(3) 0.2211(5) 0.5001(3) 0.0325(18) Uani 1 1 d . . . . .
H33 H 0.532496 0.238876 0.488508 0.039 Uiso 1 1 calc R . . . .
C34 C 0.4388(3) 0.2377(4) 0.4689(3) 0.0226(15) Uani 1 1 d . . . . .
H34 H 0.437915 0.267747 0.436199 0.027 Uiso 1 1 calc R . . . .
C35 C 0.2723(3) 0.2982(4) 0.4864(2) 0.0161(13) Uani 1 1 d . . . . .
C36 C 0.2090(3) 0.2915(4) 0.4861(3) 0.0222(15) Uani 1 1 d . . . . .
H36 H 0.187531 0.249639 0.466590 0.027 Uiso 1 1 calc R . . . .
C37 C 0.1775(3) 0.3452(4) 0.5138(3) 0.0298(17) Uani 1 1 d . . . . .
H37 H 0.134398 0.339542 0.514154 0.036 Uiso 1 1 calc R . . . .
C38 C 0.2081(3) 0.4077(4) 0.5414(3) 0.0304(17) Uani 1 1 d . . . . .
H38 H 0.185930 0.445076 0.560021 0.037 Uiso 1 1 calc R . . . .
C39 C 0.2712(3) 0.4156(4) 0.5417(2) 0.0235(15) Uani 1 1 d . . . . .
H39 H 0.292137 0.458462 0.560498 0.028 Uiso 1 1 calc R . . . .
C40 C 0.3039(3) 0.3607(4) 0.5143(2) 0.0203(14) Uani 1 1 d . . . . .
H40 H 0.347146 0.365663 0.514653 0.024 Uiso 1 1 calc R . . . .
Au3 Au 0.78749(2) 0.62097(2) 0.08257(2) 0.02319(7) Uani 1 1 d . . . . .
Au4 Au 0.50138(2) 0.65583(2) 0.11721(2) 0.02100(7) Uani 1 1 d . . . . .
Cl1 Cl 0.84574(10) 0.51291(12) 0.11109(9) 0.0470(5) Uani 1 1 d . . . . .
Cl2 Cl 0.44055(9) 0.75552(10) 0.07944(7) 0.0346(4) Uani 1 1 d . . . . .
P3 P 0.73074(8) 0.72373(9) 0.05195(6) 0.0158(3) Uani 1 1 d . . . . .
P4 P 0.56133(7) 0.55953(9) 0.15380(6) 0.0153(3) Uani 1 1 d . . . . .
O4 O 0.7112(2) 0.7845(2) 0.09820(16) 0.0193(10) Uani 1 1 d . . . . .
O3 O 0.61506(18) 0.5886(2) 0.20075(16) 0.0154(9) Uani 1 1 d . . . . .
C41 C 0.6628(3) 0.6875(4) 0.1503(2) 0.0169(13) Uani 1 1 d . . . . .
H41 H 0.654480 0.655936 0.118343 0.020 Uiso 1 1 calc R . . . .
C42 C 0.6442(3) 0.6624(3) 0.1991(2) 0.0141(13) Uani 1 1 d . . . . .
C43 C 0.6559(3) 0.7067(3) 0.2471(2) 0.0143(13) Uani 1 1 d . . . . .
C44 C 0.6872(3) 0.7771(3) 0.2422(2) 0.0130(12) Uani 1 1 d . . . . .
H44 H 0.695970 0.808182 0.274328 0.016 Uiso 1 1 calc R . . . .
C45 C 0.7069(3) 0.8063(3) 0.1938(2) 0.0133(13) Uani 1 1 d . . . . .
C46 C 0.6934(3) 0.7583(3) 0.1479(2) 0.0148(13) Uani 1 1 d . . . . .
C47 C 0.6328(3) 0.6818(4) 0.3015(2) 0.0214(15) Uani 1 1 d . . . . .
C48 C 0.6576(4) 0.5997(4) 0.3195(3) 0.0295(17) Uani 1 1 d . . . . .
H48A H 0.643014 0.560701 0.291541 0.044 Uiso 1 1 calc GR . . . .
H48B H 0.642825 0.585427 0.354225 0.044 Uiso 1 1 calc GR . . . .
H48C H 0.702581 0.600745 0.324257 0.044 Uiso 1 1 calc GR . . . .
C49 C 0.5625(3) 0.6813(5) 0.2942(3) 0.0354(18) Uani 1 1 d . . . . .
H49A H 0.547179 0.733163 0.281335 0.053 Uiso 1 1 calc GR . . . .
H49B H 0.547690 0.669360 0.329304 0.053 Uiso 1 1 calc GR . . . .
H49C H 0.547537 0.640921 0.267331 0.053 Uiso 1 1 calc GR . . . .
C50 C 0.6547(4) 0.7388(4) 0.3478(3) 0.037(2) Uani 1 1 d . . . . .
H50A H 0.699678 0.740594 0.352761 0.056 Uiso 1 1 calc GR . . . .
H50B H 0.639904 0.720842 0.381679 0.056 Uiso 1 1 calc GR . . . .
H50C H 0.638434 0.791704 0.338571 0.056 Uiso 1 1 calc GR . . . .
C51 C 0.7394(3) 0.8871(4) 0.1915(3) 0.0201(14) Uani 1 1 d . . . . .
C52 C 0.7493(3) 0.9257(4) 0.2490(2) 0.0221(15) Uani 1 1 d . . . . .
H52A H 0.709401 0.934253 0.262248 0.033 Uiso 1 1 calc GR . . . .
H52B H 0.770339 0.976378 0.246792 0.033 Uiso 1 1 calc GR . . . .
H52C H 0.774398 0.890697 0.274364 0.033 Uiso 1 1 calc GR . . . .
C53 C 0.8032(3) 0.8761(4) 0.1729(3) 0.0293(16) Uani 1 1 d . . . . .
H53A H 0.826131 0.836332 0.195954 0.044 Uiso 1 1 calc GR . . . .
H53B H 0.825461 0.926380 0.176233 0.044 Uiso 1 1 calc GR . . . .
H53C H 0.798698 0.858659 0.134722 0.044 Uiso 1 1 calc GR . . . .
C54 C 0.6998(3) 0.9429(4) 0.1537(3) 0.0247(15) Uani 1 1 d . . . . .
H54A H 0.694223 0.921075 0.116552 0.037 Uiso 1 1 calc GR . . . .
H54B H 0.720044 0.994470 0.153280 0.037 Uiso 1 1 calc GR . . . .
H54C H 0.659586 0.949210 0.166787 0.037 Uiso 1 1 calc GR . . . .
C55 C 0.6585(3) 0.6992(4) 0.0120(2) 0.0195(14) Uani 1 1 d . . . . .
C56 C 0.6556(3) 0.6312(4) -0.0202(3) 0.0234(15) Uani 1 1 d . . . . .
H56 H 0.689890 0.596671 -0.018915 0.028 Uiso 1 1 calc R . . . .
C57 C 0.5520(3) 0.6638(4) -0.0557(3) 0.0308(17) Uani 1 1 d . . . . .
H57 H 0.515693 0.652160 -0.079387 0.037 Uiso 1 1 calc R . . . .
C58 C 0.6018(4) 0.6148(4) -0.0540(3) 0.0336(18) Uani 1 1 d . . . . .
H58 H 0.599550 0.568903 -0.076326 0.040 Uiso 1 1 calc R . . . .
C59 C 0.5547(3) 0.7307(5) -0.0226(3) 0.0335(18) Uani 1 1 d . . . . .
H59 H 0.519917 0.764400 -0.023401 0.040 Uiso 1 1 calc R . . . .
C60 C 0.6084(3) 0.7482(4) 0.0117(3) 0.0264(16) Uani 1 1 d . . . . .
H60 H 0.610407 0.793465 0.034643 0.032 Uiso 1 1 calc R . . . .
C61 C 0.7684(3) 0.7924(4) 0.0109(2) 0.0187(14) Uani 1 1 d . . . . .
C62 C 0.8233(3) 0.7707(5) -0.0075(3) 0.0327(18) Uani 1 1 d . . . . .
H62 H 0.841260 0.720901 0.002320 0.039 Uiso 1 1 calc R . . . .
C63 C 0.8518(3) 0.8220(5) -0.0403(3) 0.039(2) Uani 1 1 d . . . . .
H63 H 0.888832 0.806532 -0.053839 0.047 Uiso 1 1 calc R . . . .
C64 C 0.8273(3) 0.8946(5) -0.0534(3) 0.0348(19) Uani 1 1 d . . . . .
H64 H 0.847724 0.929873 -0.075195 0.042 Uiso 1 1 calc R . . . .
C65 C 0.7731(4) 0.9165(4) -0.0351(3) 0.0294(17) Uani 1 1 d . . . . .
H65 H 0.755867 0.966725 -0.044885 0.035 Uiso 1 1 calc R . . . .
C66 C 0.7432(3) 0.8664(4) -0.0026(3) 0.0261(16) Uani 1 1 d . . . . .
H66 H 0.705965 0.882349 0.010362 0.031 Uiso 1 1 calc R . . . .
C67 C 0.6003(3) 0.5050(4) 0.1055(2) 0.0189(14) Uani 1 1 d . . . . .
C68 C 0.5656(3) 0.4800(4) 0.0575(3) 0.0287(16) Uani 1 1 d . . . . .
H68 H 0.523458 0.494255 0.050124 0.034 Uiso 1 1 calc R . . . .
C69 C 0.5929(4) 0.4340(5) 0.0206(3) 0.040(2) Uani 1 1 d . . . . .
H69 H 0.569075 0.415825 -0.011685 0.048 Uiso 1 1 calc R . . . .
C70 C 0.6537(4) 0.4146(4) 0.0302(3) 0.041(2) Uani 1 1 d . . . . .
H70 H 0.671792 0.383184 0.004454 0.049 Uiso 1 1 calc R . . . .
C71 C 0.6894(4) 0.4407(4) 0.0773(3) 0.0384(19) Uani 1 1 d . . . . .
H71 H 0.731829 0.427598 0.083673 0.046 Uiso 1 1 calc R . . . .
C72 C 0.6624(3) 0.4862(4) 0.1152(3) 0.0267(16) Uani 1 1 d . . . . .
H72 H 0.686292 0.504209 0.147592 0.032 Uiso 1 1 calc R . . . .
C73 C 0.5244(3) 0.4860(4) 0.1917(2) 0.0174(14) Uani 1 1 d . . . . .
C74 C 0.4616(3) 0.4845(4) 0.1901(3) 0.0210(14) Uani 1 1 d . . . . .
H74 H 0.437266 0.523372 0.169763 0.025 Uiso 1 1 calc R . . . .
C75 C 0.4337(3) 0.4268(4) 0.2178(3) 0.0295(17) Uani 1 1 d . . . . .
H75 H 0.390194 0.425226 0.215688 0.035 Uiso 1 1 calc R . . . .
C76 C 0.4682(3) 0.3715(4) 0.2485(3) 0.0282(16) Uani 1 1 d . . . . .
H76 H 0.448541 0.332731 0.268315 0.034 Uiso 1 1 calc R . . . .
C77 C 0.5315(3) 0.3722(4) 0.2506(3) 0.0324(18) Uani 1 1 d . . . . .
H77 H 0.555621 0.334504 0.272231 0.039 Uiso 1 1 calc R . . . .
C78 C 0.5597(3) 0.4284(4) 0.2211(3) 0.0330(18) Uani 1 1 d . . . . .
H78 H 0.602968 0.427568 0.220897 0.040 Uiso 1 1 calc R . . . .
O5 O 0.6602(5) 0.2593(6) 0.2058(5) 0.124(4) Uani 1 1 d . . . . .
C85 C 0.6016(6) 0.1485(8) 0.2041(6) 0.104(5) Uani 1 1 d . . . . .
H85A H 0.568545 0.167128 0.225056 0.125 Uiso 1 1 calc R . . . .
H85B H 0.601488 0.090086 0.204213 0.125 Uiso 1 1 calc R . . . .
C86 C 0.6618(6) 0.1783(8) 0.2295(7) 0.117(6) Uani 1 1 d . . . . .
H86A H 0.696272 0.146813 0.218494 0.141 Uiso 1 1 calc R . . . .
H86B H 0.664313 0.179444 0.269938 0.141 Uiso 1 1 calc R . . . .
C88 C 0.5900(6) 0.1801(9) 0.1435(7) 0.118(6) Uani 1 1 d . . . . .
H88A H 0.603627 0.140883 0.117697 0.142 Uiso 1 1 calc R . . . .
H88B H 0.545916 0.191526 0.133002 0.142 Uiso 1 1 calc R . . . .
C87 C 0.6267(10) 0.2524(9) 0.1436(9) 0.170(10) Uani 1 1 d . . . . .
H87A H 0.600076 0.298802 0.133918 0.205 Uiso 1 1 calc R . . . .
H87B H 0.657352 0.248384 0.117339 0.205 Uiso 1 1 calc R . . . .
C5 C 0.4823(5) 0.5201(8) 0.3943(8) 0.144(8) Uani 1 1 d . . . . .
H5A H 0.439045 0.522310 0.402045 0.172 Uiso 1 1 calc R . . . .
H5B H 0.484039 0.539043 0.356483 0.172 Uiso 1 1 calc R . . . .
C79 C 0.5044(5) 0.4423(7) 0.3999(6) 0.090(4) Uani 1 1 d . . . . .
H79A H 0.501647 0.415502 0.363931 0.108 Uiso 1 1 calc R . . . .
H79B H 0.481121 0.411334 0.424549 0.108 Uiso 1 1 calc R . . . .
C80 C 0.5679(5) 0.4519(6) 0.4232(5) 0.073(3) Uani 1 1 d . . . . .
H80A H 0.578763 0.411959 0.452045 0.087 Uiso 1 1 calc R . . . .
H80B H 0.595472 0.444922 0.394510 0.087 Uiso 1 1 calc R . . . .
O6 O 0.5748(3) 0.5284(4) 0.4455(3) 0.073(2) Uani 1 1 d . . . . .
C82 C 0.5211(5) 0.5703(6) 0.4334(4) 0.060(3) Uani 1 1 d . . . . .
H82A H 0.529163 0.621901 0.416733 0.072 Uiso 1 1 calc R . . . .
H82B H 0.501100 0.579618 0.466781 0.072 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Cl4 2.2800(17) . ?
Au1 P1 2.2140(17) . ?
Au2 Cl3 2.2840(18) . ?
Au2 P2 2.2210(17) . ?
P1 O1 1.632(4) . ?
P1 C17 1.807(7) . ?
P1 C23 1.794(6) . ?
P2 O2 1.627(4) . ?
P2 C29 1.798(6) . ?
P2 C35 1.803(6) . ?
O1 C4 1.398(7) . ?
O2 C8 1.403(7) . ?
C3 C4 1.391(8) . ?
C3 C8 1.396(9) . ?
C4 C1 1.396(8) . ?
C1 C6 1.400(9) . ?
C1 C13 1.549(8) . ?
C6 C7 1.384(8) . ?
C7 C8 1.387(8) . ?
C7 C9 1.531(9) . ?
C9 C10 1.558(9) . ?
C9 C11 1.529(9) . ?
C9 C12 1.542(8) . ?
C13 C14 1.535(9) . ?
C13 C15 1.528(10) . ?
C13 C16 1.529(10) . ?
C17 C18 1.379(10) . ?
C17 C22 1.379(9) . ?
C18 C19 1.384(12) . ?
C19 C20 1.363(13) . ?
C20 C21 1.365(13) . ?
C21 C22 1.388(11) . ?
C23 C24 1.381(10) . ?
C23 C28 1.383(9) . ?
C24 C25 1.383(11) . ?
C25 C26 1.371(11) . ?
C26 C27 1.374(10) . ?
C27 C28 1.377(10) . ?
C29 C30 1.395(9) . ?
C29 C34 1.386(9) . ?
C30 C31 1.376(10) . ?
C31 C32 1.381(11) . ?
C32 C33 1.383(10) . ?
C33 C34 1.403(9) . ?
C35 C36 1.391(9) . ?
C35 C40 1.399(9) . ?
C36 C37 1.374(9) . ?
C37 C38 1.385(10) . ?
C38 C39 1.389(10) . ?
C39 C40 1.397(9) . ?
Au3 Cl1 2.293(2) . ?
Au3 P3 2.2182(17) . ?
Au4 Cl2 2.2795(18) . ?
Au4 P4 2.2170(17) . ?
P3 O4 1.631(4) . ?
P3 C55 1.809(7) . ?
P3 C61 1.805(6) . ?
P4 O3 1.625(4) . ?
P4 C67 1.801(6) . ?
P4 C73 1.805(6) . ?
O4 C46 1.402(7) . ?
O3 C42 1.407(7) . ?
C41 C42 1.382(8) . ?
C41 C46 1.378(9) . ?
C42 C43 1.397(8) . ?
C43 C44 1.388(8) . ?
C43 C47 1.547(8) . ?
C44 C45 1.407(8) . ?
C45 C46 1.395(8) . ?
C45 C51 1.547(9) . ?
C47 C48 1.538(9) . ?
C47 C49 1.531(10) . ?
C47 C50 1.527(9) . ?
C51 C52 1.552(8) . ?
C51 C53 1.535(9) . ?
C51 C54 1.524(9) . ?
C55 C56 1.394(9) . ?
C55 C60 1.377(9) . ?
C56 C58 1.388(10) . ?
C57 C58 1.367(11) . ?
C57 C59 1.393(10) . ?
C59 C60 1.398(10) . ?
C61 C62 1.386(10) . ?
C61 C66 1.395(9) . ?
C62 C63 1.387(10) . ?
C63 C64 1.364(11) . ?
C64 C65 1.372(10) . ?
C65 C66 1.385(9) . ?
C67 C68 1.392(9) . ?
C67 C72 1.390(9) . ?
C68 C69 1.386(10) . ?
C69 C70 1.365(12) . ?
C70 C71 1.391(11) . ?
C71 C72 1.398(10) . ?
C73 C74 1.373(9) . ?
C73 C78 1.393(9) . ?
C74 C75 1.378(9) . ?
C75 C76 1.372(10) . ?
C76 C77 1.384(10) . ?
C77 C78 1.387(10) . ?
O5 C86 1.490(15) . ?
O5 C87 1.62(2) . ?
C85 C86 1.480(17) . ?
C85 C88 1.58(2) . ?
C88 C87 1.465(18) . ?
C5 C79 1.407(16) . ?
C5 C82 1.476(14) . ?
C79 C80 1.449(14) . ?
C80 O6 1.409(11) . ?
O6 C82 1.375(11) . ?

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 Cl4 177.51(6) . . ?
P2 Au2 Cl3 177.53(7) . . ?
O1 P1 Au1 114.01(17) . . ?
O1 P1 C17 105.0(3) . . ?
O1 P1 C23 98.9(3) . . ?
C17 P1 Au1 112.1(2) . . ?
C23 P1 Au1 117.3(2) . . ?
C23 P1 C17 108.1(3) . . ?
O2 P2 Au2 113.53(16) . . ?
O2 P2 C29 103.2(3) . . ?
O2 P2 C35 100.5(3) . . ?
C29 P2 Au2 117.2(2) . . ?
C29 P2 C35 105.8(3) . . ?
C35 P2 Au2 114.7(2) . . ?
C4 O1 P1 123.4(4) . . ?
C8 O2 P2 123.3(4) . . ?
C4 C3 C8 119.4(6) . . ?
C3 C4 O1 119.1(5) . . ?
C3 C4 C1 121.6(6) . . ?
C1 C4 O1 119.3(5) . . ?
C4 C1 C6 115.4(5) . . ?
C4 C1 C13 122.9(6) . . ?
C6 C1 C13 121.7(5) . . ?
C7 C6 C1 125.9(6) . . ?
C6 C7 C8 115.6(6) . . ?
C6 C7 C9 122.1(5) . . ?
C8 C7 C9 122.2(5) . . ?
C3 C8 O2 118.2(5) . . ?
C7 C8 O2 119.8(5) . . ?
C7 C8 C3 122.0(5) . . ?
C7 C9 C10 110.7(5) . . ?
C7 C9 C12 111.1(5) . . ?
C11 C9 C7 110.6(5) . . ?
C11 C9 C10 109.4(5) . . ?
C11 C9 C12 108.3(5) . . ?
C12 C9 C10 106.6(5) . . ?
C14 C13 C1 109.4(5) . . ?
C15 C13 C1 110.0(5) . . ?
C15 C13 C14 110.1(6) . . ?
C15 C13 C16 108.1(6) . . ?
C16 C13 C1 111.6(6) . . ?
C16 C13 C14 107.5(6) . . ?
C18 C17 P1 120.5(5) . . ?
C18 C17 C22 118.1(7) . . ?
C22 C17 P1 121.3(5) . . ?
C17 C18 C19 120.6(8) . . ?
C20 C19 C18 120.6(9) . . ?
C19 C20 C21 119.5(8) . . ?
C20 C21 C22 120.2(8) . . ?
C17 C22 C21 120.8(8) . . ?
C24 C23 P1 123.1(5) . . ?
C24 C23 C28 118.8(6) . . ?
C28 C23 P1 118.1(5) . . ?
C23 C24 C25 120.6(8) . . ?
C26 C25 C24 119.8(7) . . ?
C25 C26 C27 120.2(7) . . ?
C26 C27 C28 120.0(7) . . ?
C27 C28 C23 120.6(7) . . ?
C30 C29 P2 119.5(5) . . ?
C34 C29 P2 121.2(5) . . ?
C34 C29 C30 119.4(6) . . ?
C31 C30 C29 120.5(7) . . ?
C30 C31 C32 120.0(7) . . ?
C31 C32 C33 120.6(6) . . ?
C32 C33 C34 119.4(7) . . ?
C29 C34 C33 120.1(6) . . ?
C36 C35 P2 119.1(5) . . ?
C36 C35 C40 119.9(6) . . ?
C40 C35 P2 120.8(5) . . ?
C37 C36 C35 120.3(6) . . ?
C36 C37 C38 120.4(7) . . ?
C37 C38 C39 120.0(6) . . ?
C38 C39 C40 120.2(6) . . ?
C39 C40 C35 119.2(6) . . ?
P3 Au3 Cl1 177.94(7) . . ?
P4 Au4 Cl2 179.46(7) . . ?
O4 P3 Au3 116.22(17) . . ?
O4 P3 C55 103.8(3) . . ?
O4 P3 C61 99.3(3) . . ?
C55 P3 Au3 115.0(2) . . ?
C61 P3 Au3 114.9(2) . . ?
C61 P3 C55 105.8(3) . . ?
O3 P4 Au4 114.17(17) . . ?
O3 P4 C67 105.4(3) . . ?
O3 P4 C73 100.0(2) . . ?
C67 P4 Au4 114.4(2) . . ?
C67 P4 C73 105.4(3) . . ?
C73 P4 Au4 115.9(2) . . ?
C46 O4 P3 122.3(4) . . ?
C42 O3 P4 122.8(4) . . ?
C46 C41 C42 120.0(5) . . ?
C41 C42 O3 118.8(5) . . ?
C41 C42 C43 121.9(6) . . ?
C43 C42 O3 119.3(5) . . ?
C42 C43 C47 122.8(5) . . ?
C44 C43 C42 115.5(5) . . ?
C44 C43 C47 121.6(5) . . ?
C43 C44 C45 125.4(5) . . ?
C44 C45 C51 122.1(5) . . ?
C46 C45 C44 115.2(5) . . ?
C46 C45 C51 122.7(5) . . ?
C41 C46 O4 120.0(5) . . ?
C41 C46 C45 122.0(5) . . ?
C45 C46 O4 117.9(5) . . ?
C48 C47 C43 110.8(5) . . ?
C49 C47 C43 109.2(5) . . ?
C49 C47 C48 110.1(6) . . ?
C50 C47 C43 111.6(5) . . ?
C50 C47 C48 106.8(5) . . ?
C50 C47 C49 108.2(6) . . ?
C45 C51 C52 110.8(5) . . ?
C53 C51 C45 110.1(5) . . ?
C53 C51 C52 106.9(5) . . ?
C54 C51 C45 110.0(5) . . ?
C54 C51 C52 107.7(5) . . ?
C54 C51 C53 111.4(6) . . ?
C56 C55 P3 118.5(5) . . ?
C60 C55 P3 120.6(5) . . ?
C60 C55 C56 120.9(6) . . ?
C58 C56 C55 119.0(7) . . ?
C58 C57 C59 120.0(7) . . ?
C57 C58 C56 120.9(7) . . ?
C57 C59 C60 119.9(7) . . ?
C55 C60 C59 119.3(7) . . ?
C62 C61 P3 119.1(5) . . ?
C62 C61 C66 119.7(6) . . ?
C66 C61 P3 121.2(5) . . ?
C61 C62 C63 119.7(7) . . ?
C64 C63 C62 120.7(7) . . ?
C63 C64 C65 119.9(7) . . ?
C64 C65 C66 120.9(7) . . ?
C65 C66 C61 119.1(7) . . ?
C68 C67 P4 117.6(5) . . ?
C72 C67 P4 122.4(5) . . ?
C72 C67 C68 120.1(6) . . ?
C69 C68 C67 119.4(7) . . ?
C70 C69 C68 120.9(7) . . ?
C69 C70 C71 120.4(7) . . ?
C70 C71 C72 119.4(7) . . ?
C67 C72 C71 119.8(7) . . ?
C74 C73 P4 120.5(5) . . ?
C74 C73 C78 119.6(6) . . ?
C78 C73 P4 119.8(5) . . ?
C73 C74 C75 120.1(6) . . ?
C76 C75 C74 120.8(7) . . ?
C75 C76 C77 119.8(7) . . ?
C76 C77 C78 119.7(7) . . ?
C77 C78 C73 120.0(7) . . ?
C86 O5 C87 106.9(11) . . ?
C86 C85 C88 108.6(11) . . ?
C85 C86 O5 99.8(11) . . ?
C87 C88 C85 104.9(14) . . ?
C88 C87 O5 104.3(15) . . ?
C79 C5 C82 108.1(11) . . ?
C5 C79 C80 103.7(9) . . ?
O6 C80 C79 108.1(9) . . ?
C82 O6 C80 110.0(7) . . ?
O6 C82 C5 104.8(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 O1 C4 -37.4(5) . . . . ?
Au1 P1 C17 C18 171.1(6) . . . . ?
Au1 P1 C17 C22 -6.2(7) . . . . ?
Au1 P1 C23 C24 -150.1(7) . . . . ?
Au1 P1 C23 C28 29.9(6) . . . . ?
Au2 P2 O2 C8 -24.2(5) . . . . ?
Au2 P2 C29 C30 -59.8(6) . . . . ?
Au2 P2 C29 C34 119.7(5) . . . . ?
Au2 P2 C35 C36 -12.7(6) . . . . ?
Au2 P2 C35 C40 172.3(4) . . . . ?
P1 O1 C4 C3 -37.2(7) . . . . ?
P1 O1 C4 C1 144.8(5) . . . . ?
P1 C17 C18 C19 -175.5(7) . . . . ?
P1 C17 C22 C21 175.7(7) . . . . ?
P1 C23 C24 C25 -179.5(8) . . . . ?
P1 C23 C28 C27 178.6(6) . . . . ?
P2 O2 C8 C3 -44.2(7) . . . . ?
P2 O2 C8 C7 136.5(5) . . . . ?
P2 C29 C30 C31 -179.4(5) . . . . ?
P2 C29 C34 C33 -179.6(5) . . . . ?
P2 C35 C36 C37 -176.2(5) . . . . ?
P2 C35 C40 C39 175.1(5) . . . . ?
O1 P1 C17 C18 46.8(7) . . . . ?
O1 P1 C17 C22 -130.5(6) . . . . ?
O1 P1 C23 C24 -27.1(8) . . . . ?
O1 P1 C23 C28 152.9(5) . . . . ?
O1 C4 C1 C6 178.4(5) . . . . ?
O1 C4 C1 C13 -3.5(9) . . . . ?
O2 P2 C29 C30 174.6(5) . . . . ?
O2 P2 C29 C34 -5.8(6) . . . . ?
O2 P2 C35 C36 109.4(5) . . . . ?
O2 P2 C35 C40 -65.6(5) . . . . ?
C3 C4 C1 C6 0.4(9) . . . . ?
C3 C4 C1 C13 178.5(6) . . . . ?
C4 C3 C8 O2 -178.4(5) . . . . ?
C4 C3 C8 C7 0.9(9) . . . . ?
C4 C1 C6 C7 -1.5(9) . . . . ?
C4 C1 C13 C14 60.5(8) . . . . ?
C4 C1 C13 C15 -60.5(8) . . . . ?
C4 C1 C13 C16 179.4(6) . . . . ?
C1 C6 C7 C8 2.1(9) . . . . ?
C1 C6 C7 C9 178.5(6) . . . . ?
C6 C1 C13 C14 -121.5(7) . . . . ?
C6 C1 C13 C15 117.4(7) . . . . ?
C6 C1 C13 C16 -2.6(9) . . . . ?
C6 C7 C8 O2 177.5(5) . . . . ?
C6 C7 C8 C3 -1.8(9) . . . . ?
C6 C7 C9 C10 124.0(6) . . . . ?
C6 C7 C9 C11 -114.5(6) . . . . ?
C6 C7 C9 C12 5.8(8) . . . . ?
C8 C3 C4 O1 -178.2(5) . . . . ?
C8 C3 C4 C1 -0.1(9) . . . . ?
C8 C7 C9 C10 -59.9(7) . . . . ?
C8 C7 C9 C11 61.6(7) . . . . ?
C8 C7 C9 C12 -178.1(6) . . . . ?
C9 C7 C8 O2 1.1(8) . . . . ?
C9 C7 C8 C3 -178.1(6) . . . . ?
C13 C1 C6 C7 -179.6(6) . . . . ?
C17 P1 O1 C4 85.7(5) . . . . ?
C17 P1 C23 C24 82.0(8) . . . . ?
C17 P1 C23 C28 -98.0(6) . . . . ?
C17 C18 C19 C20 0.0(15) . . . . ?
C18 C17 C22 C21 -1.7(12) . . . . ?
C18 C19 C20 C21 -2.2(15) . . . . ?
C19 C20 C21 C22 2.4(14) . . . . ?
C20 C21 C22 C17 -0.5(14) . . . . ?
C22 C17 C18 C19 1.9(13) . . . . ?
C23 P1 O1 C4 -162.8(5) . . . . ?
C23 P1 C17 C18 -58.1(7) . . . . ?
C23 P1 C17 C22 124.6(6) . . . . ?
C23 C24 C25 C26 0.1(17) . . . . ?
C24 C23 C28 C27 -1.4(11) . . . . ?
C24 C25 C26 C27 0.2(16) . . . . ?
C25 C26 C27 C28 -1.1(13) . . . . ?
C26 C27 C28 C23 1.7(11) . . . . ?
C28 C23 C24 C25 0.5(14) . . . . ?
C29 P2 O2 C8 103.7(4) . . . . ?
C29 P2 C35 C36 -143.5(5) . . . . ?
C29 P2 C35 C40 41.5(6) . . . . ?
C29 C30 C31 C32 -0.9(11) . . . . ?
C30 C29 C34 C33 0.0(10) . . . . ?
C30 C31 C32 C33 -0.2(11) . . . . ?
C31 C32 C33 C34 1.1(11) . . . . ?
C32 C33 C34 C29 -1.1(11) . . . . ?
C34 C29 C30 C31 1.0(10) . . . . ?
C35 P2 O2 C8 -147.2(4) . . . . ?
C35 P2 C29 C30 69.5(6) . . . . ?
C35 P2 C29 C34 -110.9(6) . . . . ?
C35 C36 C37 C38 1.5(11) . . . . ?
C36 C35 C40 C39 0.2(9) . . . . ?
C36 C37 C38 C39 -0.9(11) . . . . ?
C37 C38 C39 C40 -0.1(10) . . . . ?
C38 C39 C40 C35 0.5(9) . . . . ?
C40 C35 C36 C37 -1.2(10) . . . . ?
Au3 P3 O4 C46 -40.3(5) . . . . ?
Au3 P3 C55 C56 -32.7(5) . . . . ?
Au3 P3 C55 C60 149.9(5) . . . . ?
Au3 P3 C61 C62 12.2(6) . . . . ?
Au3 P3 C61 C66 -167.9(5) . . . . ?
Au4 P4 O3 C42 -33.6(5) . . . . ?
Au4 P4 C67 C68 -47.2(6) . . . . ?
Au4 P4 C67 C72 134.4(5) . . . . ?
Au4 P4 C73 C74 9.6(6) . . . . ?
Au4 P4 C73 C78 -172.9(5) . . . . ?
P3 O4 C46 C41 -32.5(8) . . . . ?
P3 O4 C46 C45 148.3(5) . . . . ?
P3 C55 C56 C58 -175.4(5) . . . . ?
P3 C55 C60 C59 175.3(5) . . . . ?
P3 C61 C62 C63 178.3(6) . . . . ?
P3 C61 C66 C65 -178.7(5) . . . . ?
P4 O3 C42 C41 -44.9(7) . . . . ?
P4 O3 C42 C43 137.8(5) . . . . ?
P4 C67 C68 C69 -176.4(5) . . . . ?
P4 C67 C72 C71 177.1(5) . . . . ?
P4 C73 C74 C75 178.1(5) . . . . ?
P4 C73 C78 C77 179.4(6) . . . . ?
O4 P3 C55 C56 -160.8(5) . . . . ?
O4 P3 C55 C60 21.8(6) . . . . ?
O4 P3 C61 C62 136.9(5) . . . . ?
O4 P3 C61 C66 -43.2(6) . . . . ?
O3 P4 C67 C68 -173.4(5) . . . . ?
O3 P4 C67 C72 8.1(6) . . . . ?
O3 P4 C73 C74 132.8(5) . . . . ?
O3 P4 C73 C78 -49.6(6) . . . . ?
O3 C42 C43 C44 177.3(5) . . . . ?
O3 C42 C43 C47 -5.8(9) . . . . ?
C41 C42 C43 C44 0.1(9) . . . . ?
C41 C42 C43 C47 177.0(6) . . . . ?
C42 C41 C46 O4 -178.7(5) . . . . ?
C42 C41 C46 C45 0.5(9) . . . . ?
C42 C43 C44 C45 0.4(9) . . . . ?
C42 C43 C47 C48 58.5(8) . . . . ?
C42 C43 C47 C49 -63.0(8) . . . . ?
C42 C43 C47 C50 177.4(6) . . . . ?
C43 C44 C45 C46 -0.5(9) . . . . ?
C43 C44 C45 C51 177.6(6) . . . . ?
C44 C43 C47 C48 -124.8(6) . . . . ?
C44 C43 C47 C49 113.7(6) . . . . ?
C44 C43 C47 C50 -5.9(9) . . . . ?
C44 C45 C46 O4 179.2(5) . . . . ?
C44 C45 C46 C41 0.0(9) . . . . ?
C44 C45 C51 C52 3.2(8) . . . . ?
C44 C45 C51 C53 121.2(6) . . . . ?
C44 C45 C51 C54 -115.7(6) . . . . ?
C46 C41 C42 O3 -177.7(5) . . . . ?
C46 C41 C42 C43 -0.5(9) . . . . ?
C46 C45 C51 C52 -178.8(6) . . . . ?
C46 C45 C51 C53 -60.8(7) . . . . ?
C46 C45 C51 C54 62.2(7) . . . . ?
C47 C43 C44 C45 -176.5(6) . . . . ?
C51 C45 C46 O4 1.2(9) . . . . ?
C51 C45 C46 C41 -178.0(6) . . . . ?
C55 P3 O4 C46 87.0(5) . . . . ?
C55 P3 C61 C62 -115.8(6) . . . . ?
C55 P3 C61 C66 64.1(6) . . . . ?
C55 C56 C58 C57 -0.6(10) . . . . ?
C56 C55 C60 C59 -2.1(10) . . . . ?
C57 C59 C60 C55 0.6(11) . . . . ?
C58 C57 C59 C60 0.8(11) . . . . ?
C59 C57 C58 C56 -0.8(11) . . . . ?
C60 C55 C56 C58 2.1(9) . . . . ?
C61 P3 O4 C46 -164.1(5) . . . . ?
C61 P3 C55 C56 95.2(5) . . . . ?
C61 P3 C55 C60 -82.2(6) . . . . ?
C61 C62 C63 C64 1.9(12) . . . . ?
C62 C61 C66 C65 1.2(10) . . . . ?
C62 C63 C64 C65 -1.6(12) . . . . ?
C63 C64 C65 C66 1.1(11) . . . . ?
C64 C65 C66 C61 -0.9(10) . . . . ?
C66 C61 C62 C63 -1.7(11) . . . . ?
C67 P4 O3 C42 92.8(5) . . . . ?
C67 P4 C73 C74 -118.0(5) . . . . ?
C67 P4 C73 C78 59.5(6) . . . . ?
C67 C68 C69 C70 -1.5(11) . . . . ?
C68 C67 C72 C71 -1.3(10) . . . . ?
C68 C69 C70 C71 0.1(12) . . . . ?
C69 C70 C71 C72 0.7(12) . . . . ?
C70 C71 C72 C67 -0.1(11) . . . . ?
C72 C67 C68 C69 2.1(10) . . . . ?
C73 P4 O3 C42 -158.1(4) . . . . ?
C73 P4 C67 C68 81.4(5) . . . . ?
C73 P4 C67 C72 -97.1(6) . . . . ?
C73 C74 C75 C76 1.8(10) . . . . ?
C74 C73 C78 C77 -3.1(11) . . . . ?
C74 C75 C76 C77 -1.7(11) . . . . ?
C75 C76 C77 C78 -0.8(11) . . . . ?
C76 C77 C78 C73 3.2(12) . . . . ?
C78 C73 C74 C75 0.6(10) . . . . ?
C85 C88 C87 O5 1.1(16) . . . . ?
C86 O5 C87 C88 22.8(16) . . . . ?
C86 C85 C88 C87 -25.3(17) . . . . ?
C88 C85 C86 O5 38.5(15) . . . . ?
C87 O5 C86 C85 -37.0(15) . . . . ?
C5 C79 C80 O6 18.0(16) . . . . ?
C79 C5 C82 O6 20.5(17) . . . . ?
C79 C80 O6 C82 -5.5(14) . . . . ?
C80 O6 C82 C5 -8.7(14) . . . . ?
C82 C5 C79 C80 -23.3(18) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.125 0.197 0.228 164.9 40.1 ?
2 0.000 0.500 0.500 259.9 37.0 ?
3 -0.125 0.803 0.772 164.9 38.5 ?
4 0.375 0.697 0.272 164.9 39.7 ?
5 0.500 0.000 0.000 259.9 37.0 ?
6 0.625 0.303 0.728 164.9 38.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
