#------------------------------------------------------------------------------
#$Date: 2022-06-06 04:56:19 +0300 (Mon, 06 Jun 2022) $
#$Revision: 275806 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/14/7061457.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_7061457
loop_
_publ_author_name
'Wu, Zhan'
'Cui, Shu'
'Zhao, Zhenqin'
'He, Bingling'
'Li, Xiu-Ling'
_publ_section_title
;
 Photophysical properties of homobimetallic Cu(i)--Cu(i) and
 heterobimetallic Cu(i)--Ag(i) complexes of
 2-(6-bromo-2-pyridyl)-1H-imidazo[4,5-f][1,10]phenanthroline
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8881
_journal_page_last               8891
_journal_paper_doi               10.1039/D2NJ00774F
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C96 H73 Ag Br Cu N5 O2 P4, Cl O4, 4(CH2Cl2)'
_chemical_formula_sum            'C100 H81 Ag Br Cl9 Cu N5 O6 P4'
_chemical_formula_weight         2143.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-03-29
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-04-04 deposited with the CCDC.	2022-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.064(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.887(4)
_cell_length_b                   18.800(4)
_cell_length_c                   27.414(6)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.093
_cell_measurement_theta_min      2.287
_cell_volume                     9584(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            39931
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        23.132
_diffrn_reflns_theta_max         23.132
_diffrn_reflns_theta_min         2.444
_exptl_absorpt_coefficient_mu    1.218
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6391
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       prism
_exptl_crystal_F_000             3680
_exptl_crystal_preparation       Luminescent
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         13468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0440
_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)+(0.0535P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1071
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9549
_reflns_number_total             13468
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj00774f2.cif
_cod_data_source_block           2c
_cod_depositor_comments
'Adding full bibliography for 7061454--7061457.cif.'
_cod_database_code               7061457
_shelx_shelxl_version_number     2014/7
_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.
;
_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 Me refined with riding coordinates:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C77(H77A,H77B,H77C), C78(H78A,H78B,
 H78C)
2.b Aromatic/amide H refined with riding coordinates:
 C0AA(H0AA), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16),
 C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C41(H41),
 C42(H42), C43(H43), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C53(H53),
  C54(H54), C55(H55), C56(H56), C57(H57), C59(H59), C60(H60), C61(H61),
 C62(H62), C63(H63), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69), C72(H72),
  C73(H73), C74(H74), C81(H81), C82(H82), C83(H83), C86(H86), C87(H87),
 C88(H88), C89(H89), C90(H90), C92(H92), C93(H93), C94(H94), C95(H95), C96(H96)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.52039(2) 0.27011(2) 0.14748(2) 0.02601(10) Uani 1 1 d . . . . .
Cu1 Cu 0.16125(2) 0.27943(3) 0.28309(2) 0.02568(14) Uani 1 1 d . . . . .
Cl1 Cl 0.12950(6) 0.27466(8) 0.49238(5) 0.0486(3) Uani 1 1 d . . . . .
P4 P 0.50754(6) 0.36683(6) 0.08705(4) 0.0267(3) Uani 1 1 d . . . . .
P3 P 0.52504(6) 0.15235(6) 0.10830(4) 0.0282(3) Uani 1 1 d . . . . .
P2 P 0.09181(6) 0.37656(6) 0.27602(4) 0.0267(3) Uani 1 1 d . . . . .
P1 P 0.09965(6) 0.17700(6) 0.27985(4) 0.0266(3) Uani 1 1 d . . . . .
O1 O 0.01453(13) 0.27282(14) 0.20979(10) 0.0246(7) Uani 1 1 d . . . . .
O2 O 0.57211(14) 0.24958(14) 0.03761(10) 0.0255(7) Uani 1 1 d . . . . .
O3 O 0.16159(19) 0.2974(2) 0.53959(13) 0.0753(12) Uani 1 1 d . . . . .
O4 O 0.1727(2) 0.2938(3) 0.45857(15) 0.121(2) Uani 1 1 d . . . . .
O5 O 0.06059(17) 0.3066(2) 0.47887(13) 0.0626(11) Uani 1 1 d . . . . .
O6 O 0.1205(2) 0.1995(2) 0.4931(2) 0.128(2) Uani 1 1 d . . . . .
N1 N 0.26064(17) 0.28504(17) 0.32625(13) 0.0254(8) Uani 1 1 d . . . . .
N2 N 0.22506(17) 0.27542(17) 0.22753(13) 0.0251(8) Uani 1 1 d . . . . .
N3 N 0.51450(16) 0.27722(17) 0.30680(12) 0.0231(8) Uani 1 1 d . . . . .
N4 N 0.48439(16) 0.27372(17) 0.22199(12) 0.0219(8) Uani 1 1 d . . . . .
N5 N 0.62830(16) 0.27883(16) 0.21311(12) 0.0204(8) Uani 1 1 d . . . . .
C0AA C 0.2766(2) 0.2879(2) 0.37513(17) 0.0312(11) Uani 1 1 d . . . . .
H0AA H 0.2383 0.2906 0.3933 0.037 Uiso 1 1 calc R . . . .
C2 C 0.3466(2) 0.2873(2) 0.40125(16) 0.0345(12) Uani 1 1 d . . . . .
H2 H 0.3555 0.2895 0.4364 0.041 Uiso 1 1 calc R . . . .
C3 C 0.4028(2) 0.2834(2) 0.37558(16) 0.0325(11) Uani 1 1 d . . . . .
H3 H 0.4510 0.2827 0.3928 0.039 Uiso 1 1 calc R . . . .
C4 C 0.3883(2) 0.2803(2) 0.32407(15) 0.0221(10) Uani 1 1 d . . . . .
C5 C 0.4409(2) 0.2763(2) 0.29252(15) 0.0207(10) Uani 1 1 d . . . . .
C6 C 0.4226(2) 0.2741(2) 0.24156(15) 0.0201(9) Uani 1 1 d . . . . .
C7 C 0.3492(2) 0.2727(2) 0.21673(15) 0.0211(10) Uani 1 1 d . . . . .
C8 C 0.3260(2) 0.2666(2) 0.16584(16) 0.0302(11) Uani 1 1 d . . . . .
H8 H 0.3603 0.2639 0.1443 0.036 Uiso 1 1 calc R . . . .
C9 C 0.2553(2) 0.2646(2) 0.14687(17) 0.0364(12) Uani 1 1 d . . . . .
H9 H 0.2392 0.2599 0.1122 0.044 Uiso 1 1 calc R . . . .
C10 C 0.2063(2) 0.2696(2) 0.17901(17) 0.0339(11) Uani 1 1 d . . . . .
H10 H 0.1564 0.2688 0.1653 0.041 Uiso 1 1 calc R . . . .
C11 C 0.2965(2) 0.2767(2) 0.24679(15) 0.0227(10) Uani 1 1 d . . . . .
C12 C 0.3154(2) 0.2811(2) 0.30037(15) 0.0221(10) Uani 1 1 d . . . . .
C13 C 0.5366(2) 0.2757(2) 0.26292(15) 0.0204(9) Uani 1 1 d . . . . .
C14 C 0.6129(2) 0.2768(2) 0.25915(15) 0.0233(10) Uani 1 1 d . . . . .
C15 C 0.6665(2) 0.2756(2) 0.30057(16) 0.0330(11) Uani 1 1 d . . . . .
H15 H 0.6544 0.2749 0.3328 0.040 Uiso 1 1 calc R . . . .
C16 C 0.7374(2) 0.2755(3) 0.29470(18) 0.0398(12) Uani 1 1 d . . . . .
H16 H 0.7748 0.2738 0.3228 0.048 Uiso 1 1 calc R . . . .
C17 C 0.7536(2) 0.2777(2) 0.24782(17) 0.0349(12) Uani 1 1 d . . . . .
H17 H 0.8019 0.2780 0.2425 0.042 Uiso 1 1 calc R . . . .
C18 C 0.6970(2) 0.2796(2) 0.20918(15) 0.0213(10) Uani 1 1 d . . . . .
C19 C 0.5029(2) 0.4561(2) 0.11224(17) 0.0298(11) Uani 1 1 d . . . . .
C20 C 0.4662(3) 0.5116(2) 0.08612(19) 0.0427(13) Uani 1 1 d . . . . .
H20 H 0.4412 0.5037 0.0534 0.051 Uiso 1 1 calc R . . . .
C21 C 0.4654(3) 0.5780(3) 0.1068(2) 0.0551(15) Uani 1 1 d . . . . .
H21 H 0.4398 0.6156 0.0885 0.066 Uiso 1 1 calc R . . . .
C22 C 0.5012(3) 0.5901(3) 0.1538(3) 0.0580(17) Uani 1 1 d . . . . .
H22 H 0.5010 0.6362 0.1680 0.070 Uiso 1 1 calc R . . . .
C23 C 0.5374(3) 0.5357(3) 0.1806(2) 0.0547(15) Uani 1 1 d . . . . .
H23 H 0.5621 0.5442 0.2134 0.066 Uiso 1 1 calc R . . . .
C24 C 0.5383(2) 0.4688(3) 0.16023(19) 0.0424(13) Uani 1 1 d . . . . .
H24 H 0.5631 0.4312 0.1791 0.051 Uiso 1 1 calc R . . . .
C25 C 0.4280(2) 0.3638(2) 0.03846(17) 0.0301(11) Uani 1 1 d . . . . .
C26 C 0.4297(2) 0.3704(2) -0.01130(17) 0.0366(12) Uani 1 1 d . . . . .
H26 H 0.4746 0.3761 -0.0220 0.044 Uiso 1 1 calc R . . . .
C27 C 0.3676(3) 0.3688(3) -0.0458(2) 0.0492(14) Uani 1 1 d . . . . .
H27 H 0.3696 0.3743 -0.0800 0.059 Uiso 1 1 calc R . . . .
C28 C 0.3024(3) 0.3591(3) -0.0307(2) 0.0584(16) Uani 1 1 d . . . . .
H28 H 0.2593 0.3572 -0.0545 0.070 Uiso 1 1 calc R . . . .
C29 C 0.2995(3) 0.3521(3) 0.0186(2) 0.0554(15) Uani 1 1 d . . . . .
H29 H 0.2545 0.3456 0.0289 0.066 Uiso 1 1 calc R . . . .
C30 C 0.3613(2) 0.3545(3) 0.0531(2) 0.0465(14) Uani 1 1 d . . . . .
H30 H 0.3589 0.3499 0.0873 0.056 Uiso 1 1 calc R . . . .
C31 C 0.5813(2) 0.3742(2) 0.05220(15) 0.0255(10) Uani 1 1 d . . . . .
C32 C 0.6175(2) 0.4381(2) 0.04763(16) 0.0328(11) Uani 1 1 d . . . . .
H32 H 0.6015 0.4804 0.0612 0.039 Uiso 1 1 calc R . . . .
C33 C 0.6754(2) 0.4407(3) 0.02391(17) 0.0400(12) Uani 1 1 d . . . . .
H33 H 0.6995 0.4846 0.0215 0.048 Uiso 1 1 calc R . . . .
C34 C 0.6992(2) 0.3796(3) 0.00323(17) 0.0378(12) Uani 1 1 d . . . . .
H34 H 0.7396 0.3819 -0.0131 0.045 Uiso 1 1 calc R . . . .
C35 C 0.6641(2) 0.3150(2) 0.00624(15) 0.0287(11) Uani 1 1 d . . . . .
C36 C 0.6070(2) 0.3143(2) 0.03161(15) 0.0266(10) Uani 1 1 d . . . . .
C37 C 0.6837(2) 0.2458(2) -0.01660(17) 0.0341(12) Uani 1 1 d . . . . .
C38 C 0.6270(3) 0.2296(3) -0.06372(17) 0.0459(13) Uani 1 1 d . . . . .
H38A H 0.6395 0.1850 -0.0786 0.069 Uiso 1 1 calc R . . . .
H38B H 0.5793 0.2253 -0.0546 0.069 Uiso 1 1 calc R . . . .
H38C H 0.6266 0.2684 -0.0876 0.069 Uiso 1 1 calc R . . . .
C39 C 0.7581(3) 0.2474(3) -0.0311(2) 0.0504(14) Uani 1 1 d . . . . .
H39A H 0.7677 0.2016 -0.0456 0.076 Uiso 1 1 calc R . . . .
H39B H 0.7598 0.2853 -0.0555 0.076 Uiso 1 1 calc R . . . .
H39C H 0.7945 0.2565 -0.0017 0.076 Uiso 1 1 calc R . . . .
C40 C 0.6770(2) 0.1879(2) 0.02170(15) 0.0292(11) Uani 1 1 d . . . . .
C41 C 0.7247(2) 0.1317(2) 0.03367(17) 0.0346(12) Uani 1 1 d . . . . .
H41 H 0.7659 0.1280 0.0183 0.042 Uiso 1 1 calc R . . . .
C42 C 0.7125(2) 0.0811(2) 0.06790(18) 0.0376(12) Uani 1 1 d . . . . .
H42 H 0.7462 0.0437 0.0765 0.045 Uiso 1 1 calc R . . . .
C43 C 0.6518(2) 0.0843(2) 0.08976(16) 0.0303(11) Uani 1 1 d . . . . .
H43 H 0.6431 0.0480 0.1121 0.036 Uiso 1 1 calc R . . . .
C44 C 0.6034(2) 0.1404(2) 0.07908(15) 0.0246(10) Uani 1 1 d . . . . .
C45 C 0.6189(2) 0.1912(2) 0.04571(15) 0.0261(10) Uani 1 1 d . . . . .
C46 C 0.4515(2) 0.1298(2) 0.05878(17) 0.0308(11) Uani 1 1 d . . . . .
C47 C 0.3825(3) 0.1486(3) 0.0641(2) 0.0483(14) Uani 1 1 d . . . . .
H47 H 0.3753 0.1754 0.0922 0.058 Uiso 1 1 calc R . . . .
C48 C 0.3241(3) 0.1289(3) 0.0293(2) 0.0580(16) Uani 1 1 d . . . . .
H48 H 0.2771 0.1426 0.0335 0.070 Uiso 1 1 calc R . . . .
C49 C 0.3330(3) 0.0903(3) -0.0107(2) 0.0543(15) Uani 1 1 d . . . . .
H49 H 0.2924 0.0757 -0.0341 0.065 Uiso 1 1 calc R . . . .
C50 C 0.4010(3) 0.0722(3) -0.0174(2) 0.0544(15) Uani 1 1 d . . . . .
H50 H 0.4074 0.0459 -0.0458 0.065 Uiso 1 1 calc R . . . .
C51 C 0.4600(2) 0.0921(2) 0.01682(17) 0.0394(12) Uani 1 1 d . . . . .
H51 H 0.5069 0.0798 0.0116 0.047 Uiso 1 1 calc R . . . .
C52 C 0.5291(2) 0.0761(2) 0.14948(17) 0.0313(11) Uani 1 1 d . . . . .
C53 C 0.5029(2) 0.0091(2) 0.13407(19) 0.0430(13) Uani 1 1 d . . . . .
H53 H 0.4812 0.0018 0.1005 0.052 Uiso 1 1 calc R . . . .
C54 C 0.5082(3) -0.0465(3) 0.1669(2) 0.0511(14) Uani 1 1 d . . . . .
H54 H 0.4900 -0.0920 0.1559 0.061 Uiso 1 1 calc R . . . .
C55 C 0.5394(3) -0.0371(3) 0.2151(2) 0.0499(14) Uani 1 1 d . . . . .
H55 H 0.5428 -0.0757 0.2378 0.060 Uiso 1 1 calc R . . . .
C56 C 0.5662(3) 0.0293(3) 0.23090(19) 0.0481(14) Uani 1 1 d . . . . .
H56 H 0.5889 0.0360 0.2643 0.058 Uiso 1 1 calc R . . . .
C57 C 0.5600(2) 0.0854(3) 0.19826(18) 0.0388(12) Uani 1 1 d . . . . .
H57 H 0.5772 0.1310 0.2096 0.047 Uiso 1 1 calc R . . . .
C58 C 0.1367(2) 0.4608(2) 0.29322(16) 0.0307(11) Uani 1 1 d . . . . .
C59 C 0.2051(2) 0.4697(3) 0.28216(18) 0.0435(13) Uani 1 1 d . . . . .
H59 H 0.2281 0.4314 0.2686 0.052 Uiso 1 1 calc R . . . .
C60 C 0.2396(3) 0.5344(3) 0.2908(2) 0.0541(15) Uani 1 1 d . . . . .
H60 H 0.2855 0.5411 0.2818 0.065 Uiso 1 1 calc R . . . .
C61 C 0.2079(3) 0.5897(3) 0.31244(19) 0.0537(15) Uani 1 1 d . . . . .
H61 H 0.2323 0.6337 0.3189 0.064 Uiso 1 1 calc R . . . .
C62 C 0.1418(3) 0.5806(3) 0.32434(18) 0.0483(14) Uani 1 1 d . . . . .
H62 H 0.1202 0.6182 0.3396 0.058 Uiso 1 1 calc R . . . .
C63 C 0.1054(3) 0.5165(2) 0.31430(17) 0.0396(12) Uani 1 1 d . . . . .
H63 H 0.0586 0.5111 0.3220 0.048 Uiso 1 1 calc R . . . .
C64 C 0.0119(2) 0.3790(2) 0.30556(16) 0.0276(11) Uani 1 1 d . . . . .
C65 C -0.0548(2) 0.3991(2) 0.27989(17) 0.0307(11) Uani 1 1 d . . . . .
H65 H -0.0604 0.4110 0.2458 0.037 Uiso 1 1 calc R . . . .
C66 C -0.1132(2) 0.4019(2) 0.30384(19) 0.0384(12) Uani 1 1 d . . . . .
H66 H -0.1589 0.4157 0.2861 0.046 Uiso 1 1 calc R . . . .
C67 C -0.1057(2) 0.3848(3) 0.35317(19) 0.0424(13) Uani 1 1 d . . . . .
H67 H -0.1457 0.3872 0.3698 0.051 Uiso 1 1 calc R . . . .
C68 C -0.0395(3) 0.3641(3) 0.37808(19) 0.0488(14) Uani 1 1 d . . . . .
H68 H -0.0342 0.3518 0.4121 0.059 Uiso 1 1 calc R . . . .
C69 C 0.0190(2) 0.3606(3) 0.35503(18) 0.0408(13) Uani 1 1 d . . . . .
H69 H 0.0642 0.3457 0.3729 0.049 Uiso 1 1 calc R . . . .
C70 C 0.0230(2) 0.3346(2) 0.18292(17) 0.0263(11) Uani 1 1 d . . . . .
C71 C 0.0555(2) 0.3913(2) 0.21083(16) 0.0286(11) Uani 1 1 d . . . . .
C72 C 0.0625(2) 0.4547(2) 0.18497(18) 0.0368(12) Uani 1 1 d . . . . .
H72 H 0.0830 0.4955 0.2024 0.044 Uiso 1 1 calc R . . . .
C73 C 0.0397(3) 0.4581(3) 0.1346(2) 0.0463(13) Uani 1 1 d . . . . .
H73 H 0.0448 0.5012 0.1175 0.056 Uiso 1 1 calc R . . . .
C74 C 0.0095(2) 0.3999(3) 0.10860(18) 0.0396(12) Uani 1 1 d . . . . .
H74 H -0.0052 0.4031 0.0737 0.048 Uiso 1 1 calc R . . . .
C75 C 0.0002(2) 0.3360(2) 0.13285(16) 0.0276(11) Uani 1 1 d . . . . .
C76 C -0.0346(2) 0.2688(2) 0.10815(16) 0.0317(11) Uani 1 1 d . . . . .
C77 C -0.1135(2) 0.2662(2) 0.11707(18) 0.0385(12) Uani 1 1 d . . . . .
H77A H -0.1140 0.2666 0.1528 0.058 Uiso 1 1 calc R . . . .
H77B H -0.1397 0.3077 0.1016 0.058 Uiso 1 1 calc R . . . .
H77C H -0.1366 0.2226 0.1025 0.058 Uiso 1 1 calc R . . . .
C78 C -0.0349(3) 0.2681(3) 0.05249(17) 0.0471(13) Uani 1 1 d . . . . .
H78A H -0.0576 0.2242 0.0381 0.071 Uiso 1 1 calc R . . . .
H78B H -0.0618 0.3092 0.0371 0.071 Uiso 1 1 calc R . . . .
H78C H 0.0147 0.2704 0.0464 0.071 Uiso 1 1 calc R . . . .
C79 C 0.0278(2) 0.2105(2) 0.18537(16) 0.0254(10) Uani 1 1 d . . . . .
C80 C 0.0066(2) 0.2060(2) 0.13493(16) 0.0279(11) Uani 1 1 d . . . . .
C81 C 0.0231(2) 0.1436(3) 0.11224(18) 0.0386(12) Uani 1 1 d . . . . .
H81 H 0.0102 0.1385 0.0773 0.046 Uiso 1 1 calc R . . . .
C82 C 0.0585(2) 0.0886(3) 0.14037(18) 0.0417(13) Uani 1 1 d . . . . .
H82 H 0.0690 0.0459 0.1245 0.050 Uiso 1 1 calc R . . . .
C83 C 0.0788(2) 0.0949(2) 0.19106(18) 0.0346(12) Uani 1 1 d . . . . .
H83 H 0.1029 0.0567 0.2096 0.042 Uiso 1 1 calc R . . . .
C84 C 0.0641(2) 0.1572(2) 0.21534(16) 0.0273(11) Uani 1 1 d . . . . .
C85 C 0.0226(2) 0.1711(2) 0.31188(16) 0.0257(10) Uani 1 1 d . . . . .
C86 C -0.0465(2) 0.1583(2) 0.28835(17) 0.0337(12) Uani 1 1 d . . . . .
H86 H -0.0562 0.1517 0.2535 0.040 Uiso 1 1 calc R . . . .
C87 C -0.1015(2) 0.1549(3) 0.31479(19) 0.0400(13) Uani 1 1 d . . . . .
H87 H -0.1492 0.1467 0.2981 0.048 Uiso 1 1 calc R . . . .
C88 C -0.0879(2) 0.1635(2) 0.36570(19) 0.0411(13) Uani 1 1 d . . . . .
H88 H -0.1260 0.1609 0.3841 0.049 Uiso 1 1 calc R . . . .
C89 C -0.0184(3) 0.1759(3) 0.38931(18) 0.0465(14) Uani 1 1 d . . . . .
H89 H -0.0084 0.1813 0.4243 0.056 Uiso 1 1 calc R . . . .
C90 C 0.0362(3) 0.1804(3) 0.36264(18) 0.0437(13) Uani 1 1 d . . . . .
H90 H 0.0838 0.1900 0.3791 0.052 Uiso 1 1 calc R . . . .
C91 C 0.1511(2) 0.0981(2) 0.30141(16) 0.0291(11) Uani 1 1 d . . . . .
C92 C 0.2245(3) 0.1001(3) 0.3055(2) 0.0634(17) Uani 1 1 d . . . . .
H92 H 0.2470 0.1420 0.2963 0.076 Uiso 1 1 calc R . . . .
C93 C 0.2666(3) 0.0415(3) 0.3230(3) 0.089(2) Uani 1 1 d . . . . .
H93 H 0.3173 0.0435 0.3251 0.107 Uiso 1 1 calc R . . . .
C94 C 0.2354(3) -0.0183(3) 0.3371(2) 0.0672(18) Uani 1 1 d . . . . .
H94 H 0.2643 -0.0579 0.3494 0.081 Uiso 1 1 calc R . . . .
C95 C 0.1634(3) -0.0216(3) 0.33349(19) 0.0551(15) Uani 1 1 d . . . . .
H95 H 0.1415 -0.0639 0.3426 0.066 Uiso 1 1 calc R . . . .
C96 C 0.1213(3) 0.0366(2) 0.31655(17) 0.0414(13) Uani 1 1 d . . . . .
H96 H 0.0708 0.0342 0.3153 0.050 Uiso 1 1 calc R . . . .
Br1 Br 0.71468(2) 0.28286(2) 0.14321(2) 0.03147(13) Uani 1 1 d . . . . .
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'
Cu Cu 0.3201 1.2651 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P4 Ag1 P3 112.28(4) . . ?
P4 Ag1 N5 114.51(8) . . ?
P3 Ag1 N5 106.74(8) . . ?
N4 Ag1 P4 125.43(8) . . ?
N4 Ag1 P3 117.29(8) . . ?
N4 Ag1 N5 71.42(11) . . ?
P2 Cu1 P1 113.90(5) . . ?
N1 Cu1 P2 118.32(10) . . ?
N1 Cu1 P1 119.06(10) . . ?
N1 Cu1 N2 80.57(13) . . ?
N2 Cu1 P2 111.60(10) . . ?
N2 Cu1 P1 107.43(10) . . ?
O3 Cl1 O5 110.0(2) . . ?
O3 Cl1 O6 108.9(3) . . ?
O4 Cl1 O3 109.2(3) . . ?
O4 Cl1 O5 109.6(3) . . ?
O4 Cl1 O6 110.7(4) . . ?
O5 Cl1 O6 108.5(2) . . ?
C19 P4 Ag1 115.72(15) . . ?
C19 P4 C25 102.6(2) . . ?
C19 P4 C31 102.69(19) . . ?
C25 P4 Ag1 116.26(14) . . ?
C25 P4 C31 103.1(2) . . ?
C31 P4 Ag1 114.62(14) . . ?
C44 P3 Ag1 113.36(13) . . ?
C44 P3 C52 103.14(19) . . ?
C46 P3 Ag1 117.02(15) . . ?
C46 P3 C44 102.55(19) . . ?
C46 P3 C52 103.0(2) . . ?
C52 P3 Ag1 115.95(15) . . ?
C58 P2 Cu1 116.66(14) . . ?
C58 P2 C64 104.2(2) . . ?
C58 P2 C71 101.6(2) . . ?
C64 P2 Cu1 119.84(14) . . ?
C71 P2 Cu1 108.91(14) . . ?
C71 P2 C64 103.39(19) . . ?
C84 P1 Cu1 108.39(14) . . ?
C84 P1 C85 105.37(19) . . ?
C85 P1 Cu1 118.90(14) . . ?
C91 P1 Cu1 116.38(14) . . ?
C91 P1 C84 103.6(2) . . ?
C91 P1 C85 102.7(2) . . ?
C79 O1 C70 113.5(3) . . ?
C45 O2 C36 113.6(3) . . ?
C0AA N1 Cu1 127.9(3) . . ?
C0AA N1 C12 118.2(4) . . ?
C12 N1 Cu1 113.7(3) . . ?
C10 N2 Cu1 130.2(3) . . ?
C10 N2 C11 117.8(3) . . ?
C11 N2 Cu1 111.9(3) . . ?
C13 N3 C5 101.6(3) . . ?
C6 N4 Ag1 140.0(3) . . ?
C13 N4 Ag1 117.2(2) . . ?
C13 N4 C6 102.8(3) . . ?
C14 N5 Ag1 113.2(2) . . ?
C18 N5 Ag1 129.6(3) . . ?
C18 N5 C14 117.0(3) . . ?
N1 C0AA H0AA 118.3 . . ?
N1 C0AA C2 123.4(4) . . ?
C2 C0AA H0AA 118.3 . . ?
C0AA C2 H2 120.4 . . ?
C3 C2 C0AA 119.1(4) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(4) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 125.5(4) . . ?
C3 C4 C12 118.0(4) . . ?
C12 C4 C5 116.5(4) . . ?
N3 C5 C4 127.0(4) . . ?
N3 C5 C6 110.5(3) . . ?
C6 C5 C4 122.4(4) . . ?
N4 C6 C5 108.5(3) . . ?
N4 C6 C7 129.4(4) . . ?
C5 C6 C7 122.1(3) . . ?
C8 C7 C6 125.9(3) . . ?
C8 C7 C11 117.5(4) . . ?
C11 C7 C6 116.6(4) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(4) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.6(4) . . ?
C10 C9 H9 120.7 . . ?
N2 C10 C9 123.6(4) . . ?
N2 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
N2 C11 C7 122.0(4) . . ?
N2 C11 C12 116.4(3) . . ?
C7 C11 C12 121.6(4) . . ?
N1 C12 C4 122.0(4) . . ?
N1 C12 C11 117.3(4) . . ?
C4 C12 C11 120.7(3) . . ?
N3 C13 N4 116.6(3) . . ?
N3 C13 C14 121.9(4) . . ?
N4 C13 C14 121.6(3) . . ?
N5 C14 C13 116.4(3) . . ?
N5 C14 C15 121.6(4) . . ?
C15 C14 C13 122.0(4) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(4) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.3(4) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 121.5 . . ?
C18 C17 C16 117.0(4) . . ?
C18 C17 H17 121.5 . . ?
N5 C18 C17 125.6(4) . . ?
N5 C18 Br1 114.7(3) . . ?
C17 C18 Br1 119.7(3) . . ?
C20 C19 P4 123.5(4) . . ?
C20 C19 C24 118.5(4) . . ?
C24 C19 P4 118.0(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.9(5) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(5) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(5) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.3(5) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.2(5) . . ?
C23 C24 H24 119.9 . . ?
C26 C25 P4 124.1(3) . . ?
C26 C25 C30 118.3(4) . . ?
C30 C25 P4 117.5(4) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(5) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(5) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.1(5) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.2(5) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.5(5) . . ?
C29 C30 H30 119.7 . . ?
C32 C31 P4 122.8(3) . . ?
C36 C31 P4 120.3(3) . . ?
C36 C31 C32 116.8(4) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.2(4) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.4(4) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(4) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C37 124.8(4) . . ?
C36 C35 C34 117.3(4) . . ?
C36 C35 C37 117.9(4) . . ?
C31 C36 O2 116.9(3) . . ?
C35 C36 O2 119.3(4) . . ?
C35 C36 C31 123.8(4) . . ?
C35 C37 C38 109.2(4) . . ?
C35 C37 C39 113.1(4) . . ?
C35 C37 C40 105.7(3) . . ?
C39 C37 C38 108.5(4) . . ?
C39 C37 C40 112.5(4) . . ?
C40 C37 C38 107.6(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C37 125.0(4) . . ?
C45 C40 C37 117.6(4) . . ?
C45 C40 C41 117.4(4) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.3(4) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.9(4) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.2(4) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 P3 123.8(3) . . ?
C45 C44 P3 119.2(3) . . ?
C45 C44 C43 117.0(4) . . ?
C40 C45 O2 119.5(4) . . ?
C40 C45 C44 124.1(4) . . ?
C44 C45 O2 116.3(3) . . ?
C47 C46 P3 118.3(4) . . ?
C47 C46 C51 117.8(4) . . ?
C51 C46 P3 123.8(3) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 121.0(5) . . ?
C48 C47 H47 119.5 . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.5(5) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 120.2 . . ?
C48 C49 C50 119.6(5) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.5(5) . . ?
C51 C50 H50 119.7 . . ?
C46 C51 H51 119.8 . . ?
C50 C51 C46 120.5(4) . . ?
C50 C51 H51 119.8 . . ?
C53 C52 P3 123.4(4) . . ?
C57 C52 P3 118.0(3) . . ?
C57 C52 C53 118.6(4) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.7(5) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.5(5) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 120.3 . . ?
C54 C55 C56 119.5(5) . . ?
C56 C55 H55 120.3 . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.2(5) . . ?
C57 C56 H56 119.9 . . ?
C52 C57 C56 120.6(5) . . ?
C52 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
C59 C58 P2 117.3(4) . . ?
C63 C58 P2 123.8(3) . . ?
C63 C58 C59 118.9(4) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 119.9(5) . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 119.7 . . ?
C59 C60 C61 120.5(5) . . ?
C61 C60 H60 119.7 . . ?
C60 C61 H61 120.2 . . ?
C62 C61 C60 119.7(5) . . ?
C62 C61 H61 120.2 . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.4(5) . . ?
C63 C62 H62 119.8 . . ?
C58 C63 C62 120.6(5) . . ?
C58 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C65 C64 P2 121.9(3) . . ?
C69 C64 P2 118.7(3) . . ?
C69 C64 C65 119.4(4) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0(4) . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 119.8 . . ?
C67 C66 C65 120.5(4) . . ?
C67 C66 H66 119.8 . . ?
C66 C67 H67 120.5 . . ?
C68 C67 C66 119.0(4) . . ?
C68 C67 H67 120.5 . . ?
C67 C68 H68 119.2 . . ?
C69 C68 C67 121.5(5) . . ?
C69 C68 H68 119.2 . . ?
C64 C69 H69 120.2 . . ?
C68 C69 C64 119.6(4) . . ?
C68 C69 H69 120.2 . . ?
C71 C70 O1 115.3(4) . . ?
C75 C70 O1 120.0(4) . . ?
C75 C70 C71 124.7(4) . . ?
C70 C71 P2 118.5(3) . . ?
C70 C71 C72 116.4(4) . . ?
C72 C71 P2 124.9(4) . . ?
C71 C72 H72 119.8 . . ?
C73 C72 C71 120.4(4) . . ?
C73 C72 H72 119.8 . . ?
C72 C73 H73 119.6 . . ?
C74 C73 C72 120.8(5) . . ?
C74 C73 H73 119.6 . . ?
C73 C74 H74 119.6 . . ?
C73 C74 C75 120.9(5) . . ?
C75 C74 H74 119.6 . . ?
C70 C75 C74 116.8(4) . . ?
C70 C75 C76 117.7(4) . . ?
C74 C75 C76 125.5(4) . . ?
C75 C76 C77 107.9(3) . . ?
C75 C76 C80 106.4(3) . . ?
C78 C76 C75 112.1(4) . . ?
C78 C76 C77 108.8(4) . . ?
C78 C76 C80 112.7(4) . . ?
C80 C76 C77 108.8(3) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O1 C79 C84 115.6(4) . . ?
C80 C79 O1 119.3(4) . . ?
C80 C79 C84 125.1(4) . . ?
C79 C80 C76 118.1(4) . . ?
C79 C80 C81 117.0(4) . . ?
C81 C80 C76 124.9(4) . . ?
C80 C81 H81 119.9 . . ?
C80 C81 C82 120.3(4) . . ?
C82 C81 H81 119.9 . . ?
C81 C82 H82 119.5 . . ?
C83 C82 C81 121.1(4) . . ?
C83 C82 H82 119.5 . . ?
C82 C83 H83 119.7 . . ?
C82 C83 C84 120.6(4) . . ?
C84 C83 H83 119.7 . . ?
C79 C84 P1 119.0(3) . . ?
C79 C84 C83 116.0(4) . . ?
C83 C84 P1 124.4(3) . . ?
C86 C85 P1 123.8(3) . . ?
C86 C85 C90 119.3(4) . . ?
C90 C85 P1 116.9(3) . . ?
C85 C86 H86 119.8 . . ?
C87 C86 C85 120.5(4) . . ?
C87 C86 H86 119.8 . . ?
C86 C87 H87 119.8 . . ?
C86 C87 C88 120.3(4) . . ?
C88 C87 H87 119.8 . . ?
C87 C88 H88 120.4 . . ?
C89 C88 C87 119.1(4) . . ?
C89 C88 H88 120.4 . . ?
C88 C89 H89 119.8 . . ?
C90 C89 C88 120.3(5) . . ?
C90 C89 H89 119.8 . . ?
C85 C90 H90 119.8 . . ?
C89 C90 C85 120.4(4) . . ?
C89 C90 H90 119.8 . . ?
C92 C91 P1 118.7(4) . . ?
C92 C91 C96 117.2(4) . . ?
C96 C91 P1 124.0(3) . . ?
C91 C92 H92 119.5 . . ?
C91 C92 C93 120.9(5) . . ?
C93 C92 H92 119.5 . . ?
C92 C93 H93 119.9 . . ?
C94 C93 C92 120.2(5) . . ?
C94 C93 H93 119.9 . . ?
C93 C94 H94 120.0 . . ?
C95 C94 C93 120.0(5) . . ?
C95 C94 H94 120.0 . . ?
C94 C95 H95 120.0 . . ?
C94 C95 C96 120.0(5) . . ?
C96 C95 H95 120.0 . . ?
C91 C96 C95 121.5(5) . . ?
C91 C96 H96 119.2 . . ?
C95 C96 H96 119.2 . . ?
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 P4 2.4433(12) . ?
Ag1 P3 2.4689(12) . ?
Ag1 N4 2.264(3) . ?
Ag1 N5 2.477(3) . ?
Cu1 P2 2.2367(13) . ?
Cu1 P1 2.2436(13) . ?
Cu1 N1 2.039(3) . ?
Cu1 N2 2.102(3) . ?
Cl1 O3 1.397(4) . ?
Cl1 O4 1.386(4) . ?
Cl1 O5 1.422(3) . ?
Cl1 O6 1.423(5) . ?
P4 C19 1.823(4) . ?
P4 C25 1.826(4) . ?
P4 C31 1.827(4) . ?
P3 C44 1.816(4) . ?
P3 C46 1.815(4) . ?
P3 C52 1.817(4) . ?
P2 C58 1.819(4) . ?
P2 C64 1.834(4) . ?
P2 C71 1.820(4) . ?
P1 C84 1.817(4) . ?
P1 C85 1.829(4) . ?
P1 C91 1.814(4) . ?
O1 C70 1.399(5) . ?
O1 C79 1.394(5) . ?
O2 C36 1.406(5) . ?
O2 C45 1.402(5) . ?
N1 C0AA 1.322(5) . ?
N1 C12 1.354(5) . ?
N2 C10 1.320(5) . ?
N2 C11 1.361(5) . ?
N3 C5 1.376(5) . ?
N3 C13 1.341(5) . ?
N4 C6 1.366(5) . ?
N4 C13 1.358(5) . ?
N5 C14 1.344(5) . ?
N5 C18 1.321(5) . ?
C0AA H0AA 0.9500 . ?
C0AA C2 1.389(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(6) . ?
C4 C5 1.430(5) . ?
C4 C12 1.416(5) . ?
C5 C6 1.380(5) . ?
C6 C7 1.434(5) . ?
C7 C8 1.392(5) . ?
C7 C11 1.401(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.347(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.452(5) . ?
C13 C14 1.464(5) . ?
C14 C15 1.382(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.373(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.367(6) . ?
C18 Br1 1.897(4) . ?
C19 C20 1.381(6) . ?
C19 C24 1.388(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.373(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.366(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.370(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(6) . ?
C25 C30 1.398(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.372(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.367(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.369(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(6) . ?
C31 C36 1.385(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.367(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(6) . ?
C35 C36 1.383(6) . ?
C35 C37 1.517(6) . ?
C37 C38 1.557(6) . ?
C37 C39 1.526(6) . ?
C37 C40 1.533(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.390(6) . ?
C40 C45 1.377(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.393(6) . ?
C44 C45 1.388(6) . ?
C46 C47 1.382(6) . ?
C46 C51 1.384(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.377(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.352(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.370(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.377(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.392(6) . ?
C52 C57 1.373(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.372(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.362(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.387(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.376(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.387(6) . ?
C58 C63 1.378(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.381(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.383(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.355(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.390(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.384(6) . ?
C64 C69 1.383(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.379(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.373(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.371(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.367(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.391(6) . ?
C70 C75 1.365(6) . ?
C71 C72 1.405(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.375(6) . ?
C73 H73 0.9500 . ?
C73 C74 1.373(7) . ?
C74 H74 0.9500 . ?
C74 C75 1.399(6) . ?
C75 C76 1.527(6) . ?
C76 C77 1.552(6) . ?
C76 C78 1.525(6) . ?
C76 C80 1.529(6) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.373(6) . ?
C79 C84 1.398(6) . ?
C80 C81 1.389(6) . ?
C81 H81 0.9500 . ?
C81 C82 1.390(6) . ?
C82 H82 0.9500 . ?
C82 C83 1.380(6) . ?
C83 H83 0.9500 . ?
C83 C84 1.398(6) . ?
C85 C86 1.372(6) . ?
C85 C90 1.381(6) . ?
C86 H86 0.9500 . ?
C86 C87 1.368(6) . ?
C87 H87 0.9500 . ?
C87 C88 1.384(6) . ?
C88 H88 0.9500 . ?
C88 C89 1.378(6) . ?
C89 H89 0.9500 . ?
C89 C90 1.367(6) . ?
C90 H90 0.9500 . ?
C91 C92 1.372(6) . ?
C91 C96 1.381(6) . ?
C92 H92 0.9500 . ?
C92 C93 1.394(7) . ?
C93 H93 0.9500 . ?
C93 C94 1.357(8) . ?
C94 H94 0.9500 . ?
C94 C95 1.348(7) . ?
C95 H95 0.9500 . ?
C95 C96 1.385(7) . ?
C96 H96 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 P4 C19 C20 -150.7(3) . . . . ?
Ag1 P4 C19 C24 29.3(4) . . . . ?
Ag1 P4 C25 C26 -129.7(3) . . . . ?
Ag1 P4 C25 C30 50.7(4) . . . . ?
Ag1 P4 C31 C32 -129.1(3) . . . . ?
Ag1 P4 C31 C36 46.6(4) . . . . ?
Ag1 P3 C44 C43 125.1(3) . . . . ?
Ag1 P3 C44 C45 -51.8(4) . . . . ?
Ag1 P3 C46 C47 -40.6(4) . . . . ?
Ag1 P3 C46 C51 142.4(3) . . . . ?
Ag1 P3 C52 C53 152.4(3) . . . . ?
Ag1 P3 C52 C57 -27.9(4) . . . . ?
Ag1 N4 C6 C5 179.4(3) . . . . ?
Ag1 N4 C6 C7 -0.5(7) . . . . ?
Ag1 N4 C13 N3 -179.5(3) . . . . ?
Ag1 N4 C13 C14 1.1(5) . . . . ?
Ag1 N5 C14 C13 -4.8(4) . . . . ?
Ag1 N5 C14 C15 175.1(3) . . . . ?
Ag1 N5 C18 C17 -173.3(3) . . . . ?
Ag1 N5 C18 Br1 6.1(4) . . . . ?
Cu1 P2 C58 C59 36.1(4) . . . . ?
Cu1 P2 C58 C63 -146.9(3) . . . . ?
Cu1 P2 C64 C65 -129.9(3) . . . . ?
Cu1 P2 C64 C69 50.6(4) . . . . ?
Cu1 P2 C71 C70 49.7(3) . . . . ?
Cu1 P2 C71 C72 -125.1(3) . . . . ?
Cu1 P1 C84 C79 -48.8(3) . . . . ?
Cu1 P1 C84 C83 121.9(3) . . . . ?
Cu1 P1 C85 C86 118.3(3) . . . . ?
Cu1 P1 C85 C90 -61.7(4) . . . . ?
Cu1 P1 C91 C92 -17.4(5) . . . . ?
Cu1 P1 C91 C96 159.1(3) . . . . ?
Cu1 N1 C0AA C2 175.9(3) . . . . ?
Cu1 N1 C12 C4 -176.7(3) . . . . ?
Cu1 N1 C12 C11 2.6(4) . . . . ?
Cu1 N2 C10 C9 -177.2(3) . . . . ?
Cu1 N2 C11 C7 178.3(3) . . . . ?
Cu1 N2 C11 C12 -0.5(4) . . . . ?
P4 C19 C20 C21 -179.2(4) . . . . ?
P4 C19 C24 C23 178.8(4) . . . . ?
P4 C25 C26 C27 -178.9(3) . . . . ?
P4 C25 C30 C29 179.6(4) . . . . ?
P4 C31 C32 C33 175.8(4) . . . . ?
P4 C31 C36 O2 2.0(5) . . . . ?
P4 C31 C36 C35 -177.7(3) . . . . ?
P3 C44 C45 O2 0.9(5) . . . . ?
P3 C44 C45 C40 179.5(3) . . . . ?
P3 C46 C47 C48 -175.8(4) . . . . ?
P3 C46 C51 C50 175.0(4) . . . . ?
P3 C52 C53 C54 179.4(4) . . . . ?
P3 C52 C57 C56 -178.4(4) . . . . ?
P2 C58 C59 C60 175.0(4) . . . . ?
P2 C58 C63 C62 -177.0(3) . . . . ?
P2 C64 C65 C66 -178.4(3) . . . . ?
P2 C64 C69 C68 178.2(4) . . . . ?
P2 C71 C72 C73 173.1(3) . . . . ?
P1 C85 C86 C87 -179.7(4) . . . . ?
P1 C85 C90 C89 -179.1(4) . . . . ?
P1 C91 C92 C93 178.5(5) . . . . ?
P1 C91 C96 C95 -178.9(4) . . . . ?
O1 C70 C71 P2 6.8(5) . . . . ?
O1 C70 C71 C72 -178.0(3) . . . . ?
O1 C70 C75 C74 179.1(3) . . . . ?
O1 C70 C75 C76 0.5(5) . . . . ?
O1 C79 C80 C76 -3.3(5) . . . . ?
O1 C79 C80 C81 177.9(3) . . . . ?
O1 C79 C84 P1 -7.4(5) . . . . ?
O1 C79 C84 C83 -178.9(3) . . . . ?
N1 C0AA C2 C3 -0.1(7) . . . . ?
N2 C11 C12 N1 -1.4(5) . . . . ?
N2 C11 C12 C4 177.9(3) . . . . ?
N3 C5 C6 N4 -0.1(4) . . . . ?
N3 C5 C6 C7 179.9(3) . . . . ?
N3 C13 C14 N5 -176.6(4) . . . . ?
N3 C13 C14 C15 3.5(6) . . . . ?
N4 C6 C7 C8 3.6(7) . . . . ?
N4 C6 C7 C11 -177.3(4) . . . . ?
N4 C13 C14 N5 2.8(5) . . . . ?
N4 C13 C14 C15 -177.0(4) . . . . ?
N5 C14 C15 C16 -0.9(6) . . . . ?
C0AA N1 C12 C4 -0.3(6) . . . . ?
C0AA N1 C12 C11 179.0(4) . . . . ?
C0AA C2 C3 C4 0.1(7) . . . . ?
C2 C3 C4 C5 179.8(4) . . . . ?
C2 C3 C4 C12 -0.3(6) . . . . ?
C3 C4 C5 N3 -2.4(7) . . . . ?
C3 C4 C5 C6 -179.3(4) . . . . ?
C3 C4 C12 N1 0.4(6) . . . . ?
C3 C4 C12 C11 -178.9(4) . . . . ?
C4 C5 C6 N4 177.3(4) . . . . ?
C4 C5 C6 C7 -2.7(6) . . . . ?
C5 N3 C13 N4 -0.2(4) . . . . ?
C5 N3 C13 C14 179.3(3) . . . . ?
C5 C4 C12 N1 -179.7(4) . . . . ?
C5 C4 C12 C11 1.0(6) . . . . ?
C5 C6 C7 C8 -176.3(4) . . . . ?
C5 C6 C7 C11 2.7(6) . . . . ?
C6 N4 C13 N3 0.1(4) . . . . ?
C6 N4 C13 C14 -179.3(3) . . . . ?
C6 C7 C8 C9 178.9(4) . . . . ?
C6 C7 C11 N2 -179.7(3) . . . . ?
C6 C7 C11 C12 -0.9(6) . . . . ?
C7 C8 C9 C10 0.8(7) . . . . ?
C7 C11 C12 N1 179.8(4) . . . . ?
C7 C11 C12 C4 -0.9(6) . . . . ?
C8 C7 C11 N2 -0.5(6) . . . . ?
C8 C7 C11 C12 178.2(4) . . . . ?
C8 C9 C10 N2 -0.8(7) . . . . ?
C10 N2 C11 C7 0.6(6) . . . . ?
C10 N2 C11 C12 -178.3(4) . . . . ?
C11 N2 C10 C9 0.1(6) . . . . ?
C11 C7 C8 C9 -0.2(6) . . . . ?
C12 N1 C0AA C2 0.2(6) . . . . ?
C12 C4 C5 N3 177.7(4) . . . . ?
C12 C4 C5 C6 0.7(6) . . . . ?
C13 N3 C5 C4 -177.1(4) . . . . ?
C13 N3 C5 C6 0.2(4) . . . . ?
C13 N4 C6 C5 0.0(4) . . . . ?
C13 N4 C6 C7 -180.0(4) . . . . ?
C13 C14 C15 C16 178.9(4) . . . . ?
C14 N5 C18 C17 0.8(6) . . . . ?
C14 N5 C18 Br1 -179.8(3) . . . . ?
C14 C15 C16 C17 1.1(7) . . . . ?
C15 C16 C17 C18 -0.3(7) . . . . ?
C16 C17 C18 N5 -0.6(7) . . . . ?
C16 C17 C18 Br1 180.0(3) . . . . ?
C18 N5 C14 C13 -179.8(3) . . . . ?
C18 N5 C14 C15 0.0(6) . . . . ?
C19 P4 C25 C26 103.0(4) . . . . ?
C19 P4 C25 C30 -76.6(4) . . . . ?
C19 P4 C31 C32 -2.8(4) . . . . ?
C19 P4 C31 C36 172.9(3) . . . . ?
C19 C20 C21 C22 0.1(8) . . . . ?
C20 C19 C24 C23 -1.1(7) . . . . ?
C20 C21 C22 C23 -0.7(8) . . . . ?
C21 C22 C23 C24 0.4(8) . . . . ?
C22 C23 C24 C19 0.6(7) . . . . ?
C24 C19 C20 C21 0.8(7) . . . . ?
C25 P4 C19 C20 -23.1(4) . . . . ?
C25 P4 C19 C24 157.0(3) . . . . ?
C25 P4 C31 C32 103.5(4) . . . . ?
C25 P4 C31 C36 -80.7(4) . . . . ?
C25 C26 C27 C28 -1.2(7) . . . . ?
C26 C25 C30 C29 0.0(7) . . . . ?
C26 C27 C28 C29 1.0(8) . . . . ?
C27 C28 C29 C30 -0.2(8) . . . . ?
C28 C29 C30 C25 -0.3(8) . . . . ?
C30 C25 C26 C27 0.7(7) . . . . ?
C31 P4 C19 C20 83.7(4) . . . . ?
C31 P4 C19 C24 -96.3(4) . . . . ?
C31 P4 C25 C26 -3.5(4) . . . . ?
C31 P4 C25 C30 177.0(4) . . . . ?
C31 C32 C33 C34 0.7(7) . . . . ?
C32 C31 C36 O2 178.0(3) . . . . ?
C32 C31 C36 C35 -1.7(6) . . . . ?
C32 C33 C34 C35 0.3(7) . . . . ?
C33 C34 C35 C36 -1.8(6) . . . . ?
C33 C34 C35 C37 177.6(4) . . . . ?
C34 C35 C36 O2 -177.0(4) . . . . ?
C34 C35 C36 C31 2.6(7) . . . . ?
C34 C35 C37 C38 -104.8(5) . . . . ?
C34 C35 C37 C39 16.1(6) . . . . ?
C34 C35 C37 C40 139.6(4) . . . . ?
C35 C37 C40 C41 -138.9(4) . . . . ?
C35 C37 C40 C45 42.0(5) . . . . ?
C36 O2 C45 C40 -36.2(5) . . . . ?
C36 O2 C45 C44 142.5(4) . . . . ?
C36 C31 C32 C33 0.0(6) . . . . ?
C36 C35 C37 C38 74.6(5) . . . . ?
C36 C35 C37 C39 -164.5(4) . . . . ?
C36 C35 C37 C40 -41.0(5) . . . . ?
C37 C35 C36 O2 3.5(6) . . . . ?
C37 C35 C36 C31 -176.9(4) . . . . ?
C37 C40 C41 C42 -178.2(4) . . . . ?
C37 C40 C45 O2 -5.4(6) . . . . ?
C37 C40 C45 C44 176.0(4) . . . . ?
C38 C37 C40 C41 104.6(5) . . . . ?
C38 C37 C40 C45 -74.5(5) . . . . ?
C39 C37 C40 C41 -15.0(6) . . . . ?
C39 C37 C40 C45 165.9(4) . . . . ?
C40 C41 C42 C43 1.9(7) . . . . ?
C41 C40 C45 O2 175.4(3) . . . . ?
C41 C40 C45 C44 -3.1(6) . . . . ?
C41 C42 C43 C44 -2.7(7) . . . . ?
C42 C43 C44 P3 -176.4(3) . . . . ?
C42 C43 C44 C45 0.6(6) . . . . ?
C43 C44 C45 O2 -176.3(3) . . . . ?
C43 C44 C45 C40 2.3(6) . . . . ?
C44 P3 C46 C47 -165.3(4) . . . . ?
C44 P3 C46 C51 17.7(4) . . . . ?
C44 P3 C52 C53 -83.1(4) . . . . ?
C44 P3 C52 C57 96.6(4) . . . . ?
C45 O2 C36 C31 -142.3(4) . . . . ?
C45 O2 C36 C35 37.4(5) . . . . ?
C45 C40 C41 C42 1.0(6) . . . . ?
C46 P3 C44 C43 -107.8(4) . . . . ?
C46 P3 C44 C45 75.3(4) . . . . ?
C46 P3 C52 C53 23.3(4) . . . . ?
C46 P3 C52 C57 -157.0(3) . . . . ?
C46 C47 C48 C49 0.5(8) . . . . ?
C47 C46 C51 C50 -2.1(7) . . . . ?
C47 C48 C49 C50 -1.8(9) . . . . ?
C48 C49 C50 C51 1.2(8) . . . . ?
C49 C50 C51 C46 0.8(8) . . . . ?
C51 C46 C47 C48 1.5(7) . . . . ?
C52 P3 C44 C43 -1.0(4) . . . . ?
C52 P3 C44 C45 -178.0(3) . . . . ?
C52 P3 C46 C47 87.8(4) . . . . ?
C52 P3 C46 C51 -89.2(4) . . . . ?
C52 C53 C54 C55 -0.2(7) . . . . ?
C53 C52 C57 C56 1.3(7) . . . . ?
C53 C54 C55 C56 -0.3(8) . . . . ?
C54 C55 C56 C57 1.3(8) . . . . ?
C55 C56 C57 C52 -1.8(7) . . . . ?
C57 C52 C53 C54 -0.3(7) . . . . ?
C58 P2 C64 C65 97.4(4) . . . . ?
C58 P2 C64 C69 -82.2(4) . . . . ?
C58 P2 C71 C70 173.4(3) . . . . ?
C58 P2 C71 C72 -1.4(4) . . . . ?
C58 C59 C60 C61 2.8(8) . . . . ?
C59 C58 C63 C62 -0.1(7) . . . . ?
C59 C60 C61 C62 -1.3(8) . . . . ?
C60 C61 C62 C63 -0.9(7) . . . . ?
C61 C62 C63 C58 1.6(7) . . . . ?
C63 C58 C59 C60 -2.1(7) . . . . ?
C64 P2 C58 C59 170.7(4) . . . . ?
C64 P2 C58 C63 -12.4(4) . . . . ?
C64 P2 C71 C70 -78.7(3) . . . . ?
C64 P2 C71 C72 106.4(4) . . . . ?
C64 C65 C66 C67 0.0(7) . . . . ?
C65 C64 C69 C68 -1.4(7) . . . . ?
C65 C66 C67 C68 -0.8(7) . . . . ?
C66 C67 C68 C69 0.5(8) . . . . ?
C67 C68 C69 C64 0.6(8) . . . . ?
C69 C64 C65 C66 1.1(6) . . . . ?
C70 O1 C79 C80 -37.5(5) . . . . ?
C70 O1 C79 C84 141.0(3) . . . . ?
C70 C71 C72 C73 -1.8(6) . . . . ?
C70 C75 C76 C77 79.1(4) . . . . ?
C70 C75 C76 C78 -161.1(4) . . . . ?
C70 C75 C76 C80 -37.5(5) . . . . ?
C71 P2 C58 C59 -82.1(4) . . . . ?
C71 P2 C58 C63 94.8(4) . . . . ?
C71 P2 C64 C65 -8.5(4) . . . . ?
C71 P2 C64 C69 172.0(4) . . . . ?
C71 C70 C75 C74 -1.2(6) . . . . ?
C71 C70 C75 C76 -179.9(4) . . . . ?
C71 C72 C73 C74 0.3(7) . . . . ?
C72 C73 C74 C75 1.0(7) . . . . ?
C73 C74 C75 C70 -0.5(6) . . . . ?
C73 C74 C75 C76 178.0(4) . . . . ?
C74 C75 C76 C77 -99.5(5) . . . . ?
C74 C75 C76 C78 20.3(6) . . . . ?
C74 C75 C76 C80 144.0(4) . . . . ?
C75 C70 C71 P2 -172.9(3) . . . . ?
C75 C70 C71 C72 2.3(6) . . . . ?
C75 C76 C80 C79 39.1(5) . . . . ?
C75 C76 C80 C81 -142.3(4) . . . . ?
C76 C80 C81 C82 -177.6(4) . . . . ?
C77 C76 C80 C79 -76.9(5) . . . . ?
C77 C76 C80 C81 101.7(5) . . . . ?
C78 C76 C80 C79 162.3(4) . . . . ?
C78 C76 C80 C81 -19.0(6) . . . . ?
C79 O1 C70 C71 -140.5(3) . . . . ?
C79 O1 C70 C75 39.3(5) . . . . ?
C79 C80 C81 C82 1.1(6) . . . . ?
C80 C79 C84 P1 171.0(3) . . . . ?
C80 C79 C84 C83 -0.5(6) . . . . ?
C80 C81 C82 C83 -0.9(7) . . . . ?
C81 C82 C83 C84 0.0(7) . . . . ?
C82 C83 C84 P1 -170.3(3) . . . . ?
C82 C83 C84 C79 0.7(6) . . . . ?
C84 P1 C85 C86 -3.4(4) . . . . ?
C84 P1 C85 C90 176.6(3) . . . . ?
C84 P1 C91 C92 101.4(4) . . . . ?
C84 P1 C91 C96 -82.0(4) . . . . ?
C84 C79 C80 C76 178.3(4) . . . . ?
C84 C79 C80 C81 -0.4(6) . . . . ?
C85 P1 C84 C79 79.5(3) . . . . ?
C85 P1 C84 C83 -109.8(4) . . . . ?
C85 P1 C91 C92 -149.1(4) . . . . ?
C85 P1 C91 C96 27.5(4) . . . . ?
C85 C86 C87 C88 -0.8(7) . . . . ?
C86 C85 C90 C89 0.9(7) . . . . ?
C86 C87 C88 C89 0.4(7) . . . . ?
C87 C88 C89 C90 0.7(8) . . . . ?
C88 C89 C90 C85 -1.4(8) . . . . ?
C90 C85 C86 C87 0.2(7) . . . . ?
C91 P1 C84 C79 -173.0(3) . . . . ?
C91 P1 C84 C83 -2.3(4) . . . . ?
C91 P1 C85 C86 -111.6(4) . . . . ?
C91 P1 C85 C90 68.5(4) . . . . ?
C91 C92 C93 C94 -1.1(10) . . . . ?
C92 C91 C96 C95 -2.3(7) . . . . ?
C92 C93 C94 C95 1.0(10) . . . . ?
C93 C94 C95 C96 -1.5(9) . . . . ?
C94 C95 C96 C91 2.2(8) . . . . ?
C96 C91 C92 C93 1.7(8) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 561 180 ' '
2 1.000 0.000 0.500 477 173 ' '
3 1.000 0.500 1.000 477 173 ' '
4 1.000 0.500 0.500 562 180 ' '
