#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:45:10 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293118 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/56/7715680.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7715680
loop_
_publ_author_name
'Ghosh, Moushakhi'
'Parvin, Nasrina'
'Panwaria, Prakash'
'Tothadi, Srinu'
'Bakthavatsalam, Rangarajan'
'Therambram, Arshad'
'Khan, Shabana'
_publ_section_title
;
 Diverse structural reactivity patterns of a POCOP ligand with coinage
 metals.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7763
_journal_page_last               7774
_journal_paper_doi               10.1039/d3dt03921h
_journal_volume                  53
_journal_year                    2024
_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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-03-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2024-03-30 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                103.034(2)
_cell_angle_beta                 91.157(2)
_cell_angle_gamma                103.181(2)
_cell_formula_units_Z            2
_cell_length_a                   14.6752(6)
_cell_length_b                   15.9922(6)
_cell_length_c                   17.7042(7)
_cell_measurement_reflns_used    9361
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.16
_cell_measurement_theta_min      2.18
_cell_volume                     3930.0(3)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_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)'
_diffrn_ambient_temperature      100.0
_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_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
_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_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.410
_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
_refine_diff_density_max         2.511
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.099
_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_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0633
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9144
_reflns_number_total             14238
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03921h2.cif
_cod_data_source_block           mo_mg_resp_agsbf6_solve_rep_0m_a
_cod_depositor_comments
'Adding full bibliography for 7715672--7715682.cif.'
_cod_database_code               7715680
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.936
_shelx_estimated_absorpt_t_min   0.903
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
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'
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) . . ?
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) . ?
