#------------------------------------------------------------------------------
#$Date: 2022-06-06 03:56:19 +0200 (Mon 06 de Jun de 2022) $
#$Revision: 275806 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/14/7061455.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_7061455
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         'C90 H65 Ag Br Cu N5 O2 P4, Cl O4, 4(H2O)'
_chemical_formula_sum            'C90 H73 Ag Br Cl Cu N5 O10 P4'
_chemical_formula_weight         1795.24
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8637(12)
_cell_length_b                   24.798(2)
_cell_length_c                   26.122(2)
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.431
_cell_measurement_theta_min      2.265
_cell_volume                     8980.5(13)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            36196
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        22.434
_diffrn_reflns_theta_max         22.434
_diffrn_reflns_theta_min         1.683
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.6382
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_description       prism
_exptl_crystal_F_000             3504
_exptl_crystal_preparation       Luminescent
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.406(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     983
_refine_ls_number_reflns         11582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0315
_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)+(0.0343P)²+5.2458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0725
_reflns_Friedel_coverage         0.818
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                10739
_reflns_number_total             11582
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj00774f2.cif
_cod_data_source_block           lc
_cod_depositor_comments
'Adding full bibliography for 7061454--7061457.cif.'
_cod_database_code               7061455
_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. Twinned data refinement
 Scales: 0.594(10)
 0.406(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), 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), C35(H35),
 C38(H38), C39(H39), C40(H40), C41(H41), C44(H44), C45(H45), C46(H46), C47(H47),
  C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), 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), C74(H74), C75(H75),
 C76(H76), C77(H77), C80(H80), C81(H81), C82(H82), C83(H83), C84(H84), C86(H86),
  C87(H87), C88(H88), C89(H89), C90(H90)
;
_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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 0.53706(3) 0.23484(2) 0.63298(2) 0.02906(12) Uani 1 1 d . . . . .
Cu1 Cu 0.52333(5) 0.05859(2) 0.36630(2) 0.02793(17) Uani 1 1 d . . . . .
Cl1 Cl 0.46916(18) 0.05473(10) 0.05212(8) 0.0795(6) Uani 1 1 d . . . . .
P1 P 0.62043(11) -0.00088(6) 0.33027(6) 0.0310(4) Uani 1 1 d . . . . .
P2 P 0.36265(11) 0.04190(6) 0.35567(5) 0.0289(4) Uani 1 1 d . . . . .
P3 P 0.36165(11) 0.22415(6) 0.65672(6) 0.0293(4) Uani 1 1 d . . . . .
P4 P 0.63697(12) 0.17643(6) 0.68379(5) 0.0295(4) Uani 1 1 d . . . . .
O1 O 0.4557(3) -0.06739(14) 0.36102(14) 0.0368(10) Uani 1 1 d . . . . .
O2 O 0.4596(3) 0.11613(14) 0.65547(13) 0.0334(10) Uani 1 1 d . . . . .
O3 O 0.5345(7) 0.0557(4) 0.0963(3) 0.176(4) Uani 1 1 d . . . . .
O4 O 0.3785(5) 0.0707(3) 0.0690(2) 0.115(3) Uani 1 1 d . . . . .
O5 O 0.5009(6) 0.0900(4) 0.0147(3) 0.152(3) Uani 1 1 d . . . . .
O6 O 0.4680(8) 0.0060(3) 0.0294(3) 0.162(4) Uani 1 1 d . . . . .
N1 N 0.5201(3) 0.14218(17) 0.35929(16) 0.0273(10) Uani 1 1 d . . . . .
N2 N 0.5389(3) 0.07879(17) 0.44179(16) 0.0264(11) Uani 1 1 d . . . . .
N3 N 0.5141(3) 0.29811(16) 0.47590(16) 0.0250(11) Uani 1 1 d . . . . .
N4 N 0.5327(3) 0.24425(17) 0.54678(15) 0.0248(10) Uani 1 1 d . . . . .
N5 N 0.5206(3) 0.33231(17) 0.61158(17) 0.0274(11) Uani 1 1 d . . . . .
C1 C 0.5061(4) 0.1729(2) 0.3171(2) 0.0300(14) Uani 1 1 d . . . . .
H1 H 0.5052 0.1562 0.2844 0.036 Uiso 1 1 calc R . . . .
C2 C 0.4933(4) 0.2277(2) 0.3206(2) 0.0338(15) Uani 1 1 d . . . . .
H2 H 0.4813 0.2478 0.2903 0.041 Uiso 1 1 calc R . . . .
C3 C 0.4972(4) 0.2541(2) 0.3667(2) 0.0339(14) Uani 1 1 d . . . . .
H3 H 0.4896 0.2921 0.3686 0.041 Uiso 1 1 calc R . . . .
C4 C 0.5127(4) 0.2232(2) 0.41125(19) 0.0235(13) Uani 1 1 d . . . . .
C5 C 0.5181(4) 0.2454(2) 0.46186(19) 0.0245(13) Uani 1 1 d . . . . .
C6 C 0.5305(4) 0.2124(2) 0.5038(2) 0.0242(13) Uani 1 1 d . . . . .
C7 C 0.5368(4) 0.1547(2) 0.50039(18) 0.0231(12) Uani 1 1 d . . . . .
C8 C 0.5477(4) 0.1185(2) 0.5410(2) 0.0333(15) Uani 1 1 d . . . . .
H8 H 0.5513 0.1317 0.5751 0.040 Uiso 1 1 calc R . . . .
C9 C 0.5531(5) 0.0644(2) 0.5319(2) 0.0336(15) Uani 1 1 d . . . . .
H9 H 0.5601 0.0397 0.5596 0.040 Uiso 1 1 calc R . . . .
C10 C 0.5484(4) 0.0458(2) 0.4819(2) 0.0289(14) Uani 1 1 d . . . . .
H10 H 0.5519 0.0081 0.4759 0.035 Uiso 1 1 calc R . . . .
C11 C 0.5328(4) 0.13255(19) 0.45046(19) 0.0215(12) Uani 1 1 d . . . . .
C12 C 0.5214(4) 0.1666(2) 0.40505(18) 0.0220(12) Uani 1 1 d . . . . .
C13 C 0.5234(4) 0.2945(2) 0.5279(2) 0.0248(13) Uani 1 1 d . . . . .
C14 C 0.5178(4) 0.3420(2) 0.5602(2) 0.0280(14) Uani 1 1 d . . . . .
C15 C 0.5084(4) 0.3936(2) 0.5411(2) 0.0310(14) Uani 1 1 d . . . . .
H15 H 0.5089 0.3998 0.5053 0.037 Uiso 1 1 calc R . . . .
C16 C 0.4983(4) 0.4362(2) 0.5750(2) 0.0362(15) Uani 1 1 d . . . . .
H16 H 0.4911 0.4719 0.5624 0.043 Uiso 1 1 calc R . . . .
C17 C 0.4987(4) 0.4268(2) 0.6267(2) 0.0373(15) Uani 1 1 d . . . . .
H17 H 0.4906 0.4551 0.6509 0.045 Uiso 1 1 calc R . . . .
C18 C 0.5117(4) 0.3739(2) 0.6417(2) 0.0345(14) Uani 1 1 d . . . . .
C19 C 0.6889(4) -0.0452(2) 0.3726(2) 0.0346(15) Uani 1 1 d . . . . .
C20 C 0.6954(5) -0.0998(3) 0.3662(3) 0.0517(18) Uani 1 1 d . . . . .
H20 H 0.6595 -0.1169 0.3398 0.062 Uiso 1 1 calc R . . . .
C21 C 0.7544(7) -0.1305(3) 0.3980(3) 0.072(3) Uani 1 1 d . . . . .
H21 H 0.7595 -0.1683 0.3929 0.086 Uiso 1 1 calc R . . . .
C22 C 0.8047(6) -0.1065(3) 0.4363(3) 0.063(2) Uani 1 1 d . . . . .
H22 H 0.8444 -0.1276 0.4582 0.075 Uiso 1 1 calc R . . . .
C23 C 0.7982(6) -0.0527(3) 0.4435(3) 0.056(2) Uani 1 1 d . . . . .
H23 H 0.8341 -0.0361 0.4702 0.068 Uiso 1 1 calc R . . . .
C24 C 0.7405(5) -0.0216(3) 0.4127(3) 0.0485(18) Uani 1 1 d . . . . .
H24 H 0.7356 0.0161 0.4187 0.058 Uiso 1 1 calc R . . . .
C25 C 0.7143(5) 0.0245(2) 0.2879(2) 0.0346(15) Uani 1 1 d . . . . .
C26 C 0.6952(5) 0.0713(3) 0.2599(3) 0.0495(19) Uani 1 1 d . . . . .
H26 H 0.6359 0.0898 0.2648 0.059 Uiso 1 1 calc R . . . .
C27 C 0.7610(6) 0.0908(3) 0.2256(3) 0.062(2) Uani 1 1 d . . . . .
H27 H 0.7465 0.1222 0.2061 0.074 Uiso 1 1 calc R . . . .
C28 C 0.8495(6) 0.0648(4) 0.2191(3) 0.061(2) Uani 1 1 d . . . . .
H28 H 0.8955 0.0787 0.1955 0.074 Uiso 1 1 calc R . . . .
C29 C 0.8695(5) 0.0199(3) 0.2463(3) 0.055(2) Uani 1 1 d . . . . .
H29 H 0.9297 0.0023 0.2419 0.066 Uiso 1 1 calc R . . . .
C30 C 0.8028(5) -0.0006(3) 0.2806(2) 0.0432(17) Uani 1 1 d . . . . .
H30 H 0.8178 -0.0323 0.2995 0.052 Uiso 1 1 calc R . . . .
C31 C 0.5496(4) -0.0453(2) 0.2884(2) 0.0336(15) Uani 1 1 d . . . . .
C32 C 0.5653(5) -0.0485(3) 0.2361(2) 0.0420(17) Uani 1 1 d . . . . .
H32 H 0.6216 -0.0326 0.2219 0.050 Uiso 1 1 calc R . . . .
C33 C 0.5006(5) -0.0744(3) 0.2041(2) 0.0457(17) Uani 1 1 d . . . . .
H33 H 0.5116 -0.0760 0.1682 0.055 Uiso 1 1 calc R . . . .
C34 C 0.4198(5) -0.0979(3) 0.2253(3) 0.056(2) Uani 1 1 d . . . . .
H34 H 0.3752 -0.1159 0.2036 0.068 Uiso 1 1 calc R . . . .
C35 C 0.4023(5) -0.0957(3) 0.2767(2) 0.0433(17) Uani 1 1 d . . . . .
H35 H 0.3459 -0.1118 0.2906 0.052 Uiso 1 1 calc R . . . .
C36 C 0.4671(5) -0.0701(2) 0.30806(19) 0.0329(15) Uani 1 1 d . . . . .
C37 C 0.3602(5) -0.0669(3) 0.3799(2) 0.0378(16) Uani 1 1 d . . . . .
C38 C 0.3250(6) -0.1143(3) 0.3991(3) 0.058(2) Uani 1 1 d . . . . .
H38 H 0.3635 -0.1460 0.3986 0.070 Uiso 1 1 calc R . . . .
C39 C 0.2334(7) -0.1158(3) 0.4194(3) 0.067(2) Uani 1 1 d . . . . .
H39 H 0.2072 -0.1489 0.4313 0.080 Uiso 1 1 calc R . . . .
C40 C 0.1796(6) -0.0689(3) 0.4222(2) 0.052(2) Uani 1 1 d . . . . .
H40 H 0.1165 -0.0697 0.4363 0.063 Uiso 1 1 calc R . . . .
C41 C 0.2175(5) -0.0215(3) 0.4046(2) 0.0424(17) Uani 1 1 d . . . . .
H41 H 0.1814 0.0109 0.4079 0.051 Uiso 1 1 calc R . . . .
C42 C 0.3102(5) -0.0201(2) 0.3816(2) 0.0327(15) Uani 1 1 d . . . . .
C43 C 0.3168(4) 0.0462(2) 0.2897(2) 0.0326(15) Uani 1 1 d . . . . .
C44 C 0.3819(5) 0.0534(3) 0.2508(2) 0.0436(17) Uani 1 1 d . . . . .
H44 H 0.4488 0.0551 0.2586 0.052 Uiso 1 1 calc R . . . .
C45 C 0.3523(5) 0.0580(3) 0.2002(2) 0.0456(17) Uani 1 1 d . . . . .
H45 H 0.3980 0.0641 0.1737 0.055 Uiso 1 1 calc R . . . .
C46 C 0.2552(6) 0.0537(3) 0.1891(3) 0.0486(18) Uani 1 1 d . . . . .
H46 H 0.2338 0.0557 0.1546 0.058 Uiso 1 1 calc R . . . .
C47 C 0.1887(5) 0.0466(3) 0.2283(3) 0.0462(18) Uani 1 1 d . . . . .
H47 H 0.1219 0.0442 0.2206 0.055 Uiso 1 1 calc R . . . .
C48 C 0.2194(5) 0.0428(3) 0.2783(2) 0.0411(17) Uani 1 1 d . . . . .
H48 H 0.1737 0.0379 0.3050 0.049 Uiso 1 1 calc R . . . .
C49 C 0.3033(4) 0.0961(2) 0.3899(2) 0.0272(14) Uani 1 1 d . . . . .
C50 C 0.2784(4) 0.1439(2) 0.3644(3) 0.0359(15) Uani 1 1 d . . . . .
H50 H 0.2779 0.1443 0.3280 0.043 Uiso 1 1 calc R . . . .
C51 C 0.2545(5) 0.1903(2) 0.3905(2) 0.0367(16) Uani 1 1 d . . . . .
H51 H 0.2388 0.2223 0.3725 0.044 Uiso 1 1 calc R . . . .
C52 C 0.2539(4) 0.1894(3) 0.4433(3) 0.0403(17) Uani 1 1 d . . . . .
H52 H 0.2376 0.2211 0.4617 0.048 Uiso 1 1 calc R . . . .
C53 C 0.2766(4) 0.1432(3) 0.4696(2) 0.0408(17) Uani 1 1 d . . . . .
H53 H 0.2753 0.1430 0.5059 0.049 Uiso 1 1 calc R . . . .
C54 C 0.3019(4) 0.0961(2) 0.4426(2) 0.0341(15) Uani 1 1 d . . . . .
H54 H 0.3180 0.0642 0.4608 0.041 Uiso 1 1 calc R . . . .
C55 C 0.3025(4) 0.2758(2) 0.6187(2) 0.0256(14) Uani 1 1 d . . . . .
C56 C 0.2995(4) 0.2699(2) 0.5658(2) 0.0296(14) Uani 1 1 d . . . . .
H56 H 0.3133 0.2360 0.5505 0.035 Uiso 1 1 calc R . . . .
C57 C 0.2762(4) 0.3139(2) 0.5355(2) 0.0292(14) Uani 1 1 d . . . . .
H57 H 0.2733 0.3099 0.4993 0.035 Uiso 1 1 calc R . . . .
C58 C 0.2572(4) 0.3635(2) 0.5572(2) 0.0316(15) Uani 1 1 d . . . . .
H58 H 0.2437 0.3938 0.5361 0.038 Uiso 1 1 calc R . . . .
C59 C 0.2580(4) 0.3687(2) 0.6096(2) 0.0348(16) Uani 1 1 d . . . . .
H59 H 0.2431 0.4025 0.6248 0.042 Uiso 1 1 calc R . . . .
C60 C 0.2803(4) 0.3250(2) 0.6403(2) 0.0327(14) Uani 1 1 d . . . . .
H60 H 0.2804 0.3289 0.6765 0.039 Uiso 1 1 calc R . . . .
C61 C 0.3138(4) 0.2308(2) 0.7212(2) 0.0332(14) Uani 1 1 d . . . . .
C62 C 0.3766(5) 0.2361(3) 0.7620(2) 0.0502(18) Uani 1 1 d . . . . .
H62 H 0.4442 0.2374 0.7562 0.060 Uiso 1 1 calc R . . . .
C63 C 0.3409(7) 0.2395(4) 0.8113(3) 0.070(2) Uani 1 1 d . . . . .
H63 H 0.3845 0.2422 0.8393 0.084 Uiso 1 1 calc R . . . .
C64 C 0.2453(7) 0.2391(3) 0.8203(3) 0.068(2) Uani 1 1 d . . . . .
H64 H 0.2225 0.2412 0.8545 0.082 Uiso 1 1 calc R . . . .
C65 C 0.1804(6) 0.2358(3) 0.7809(3) 0.066(2) Uani 1 1 d . . . . .
H65 H 0.1130 0.2369 0.7872 0.079 Uiso 1 1 calc R . . . .
C66 C 0.2163(5) 0.2306(3) 0.7316(2) 0.0470(17) Uani 1 1 d . . . . .
H66 H 0.1721 0.2268 0.7040 0.056 Uiso 1 1 calc R . . . .
C67 C 0.3099(4) 0.1607(2) 0.6343(2) 0.0301(14) Uani 1 1 d . . . . .
C68 C 0.2170(5) 0.1565(2) 0.6127(2) 0.0359(16) Uani 1 1 d . . . . .
H68 H 0.1773 0.1876 0.6102 0.043 Uiso 1 1 calc R . . . .
C69 C 0.1838(5) 0.1080(3) 0.5955(2) 0.0406(16) Uani 1 1 d . . . . .
H69 H 0.1210 0.1059 0.5811 0.049 Uiso 1 1 calc R . . . .
C70 C 0.2391(5) 0.0619(3) 0.5985(2) 0.0474(19) Uani 1 1 d . . . . .
H70 H 0.2146 0.0285 0.5862 0.057 Uiso 1 1 calc R . . . .
C71 C 0.3309(5) 0.0646(3) 0.6195(2) 0.0429(17) Uani 1 1 d . . . . .
H71 H 0.3698 0.0332 0.6219 0.052 Uiso 1 1 calc R . . . .
C72 C 0.3649(4) 0.1137(2) 0.6369(2) 0.0317(14) Uani 1 1 d . . . . .
C73 C 0.4736(5) 0.1145(2) 0.7088(2) 0.0348(15) Uani 1 1 d . . . . .
C74 C 0.4071(5) 0.0913(3) 0.7408(2) 0.0402(16) Uani 1 1 d . . . . .
H74 H 0.3492 0.0765 0.7275 0.048 Uiso 1 1 calc R . . . .
C75 C 0.4256(6) 0.0898(3) 0.7925(3) 0.0519(19) Uani 1 1 d . . . . .
H75 H 0.3793 0.0745 0.8150 0.062 Uiso 1 1 calc R . . . .
C76 C 0.5098(5) 0.1101(3) 0.8118(2) 0.0491(18) Uani 1 1 d . . . . .
H76 H 0.5226 0.1080 0.8475 0.059 Uiso 1 1 calc R . . . .
C77 C 0.5769(5) 0.1339(3) 0.7789(2) 0.0413(16) Uani 1 1 d . . . . .
H77 H 0.6350 0.1482 0.7925 0.050 Uiso 1 1 calc R . . . .
C78 C 0.5602(4) 0.1369(2) 0.7264(2) 0.0315(15) Uani 1 1 d . . . . .
C79 C 0.7254(5) 0.2059(3) 0.7275(2) 0.0350(16) Uani 1 1 d . . . . .
C80 C 0.7123(5) 0.2591(3) 0.7427(2) 0.0499(19) Uani 1 1 d . . . . .
H80 H 0.6586 0.2788 0.7299 0.060 Uiso 1 1 calc R . . . .
C81 C 0.7747(6) 0.2837(3) 0.7754(3) 0.065(2) Uani 1 1 d . . . . .
H81 H 0.7647 0.3203 0.7848 0.078 Uiso 1 1 calc R . . . .
C82 C 0.8535(6) 0.2553(3) 0.7954(3) 0.061(2) Uani 1 1 d . . . . .
H82 H 0.8952 0.2714 0.8198 0.073 Uiso 1 1 calc R . . . .
C83 C 0.8688(5) 0.2037(3) 0.7788(2) 0.0463(18) Uani 1 1 d . . . . .
H83 H 0.9234 0.1844 0.7909 0.056 Uiso 1 1 calc R . . . .
C84 C 0.8061(5) 0.1789(3) 0.7446(2) 0.0412(17) Uani 1 1 d . . . . .
H84 H 0.8190 0.1433 0.7330 0.049 Uiso 1 1 calc R . . . .
C85 C 0.7084(4) 0.1280(2) 0.6472(2) 0.0302(15) Uani 1 1 d . . . . .
C86 C 0.7767(5) 0.1485(3) 0.6130(2) 0.0386(16) Uani 1 1 d . . . . .
H86 H 0.7838 0.1864 0.6092 0.046 Uiso 1 1 calc R . . . .
C87 C 0.8338(5) 0.1141(3) 0.5848(2) 0.0412(17) Uani 1 1 d . . . . .
H87 H 0.8802 0.1284 0.5617 0.049 Uiso 1 1 calc R . . . .
C88 C 0.8242(5) 0.0599(3) 0.5897(2) 0.0462(18) Uani 1 1 d . . . . .
H88 H 0.8641 0.0365 0.5701 0.055 Uiso 1 1 calc R . . . .
C89 C 0.7574(5) 0.0385(3) 0.6227(3) 0.0499(19) Uani 1 1 d . . . . .
H89 H 0.7509 0.0005 0.6257 0.060 Uiso 1 1 calc R . . . .
C90 C 0.6995(5) 0.0724(3) 0.6515(2) 0.0439(17) Uani 1 1 d . . . . .
H90 H 0.6534 0.0575 0.6744 0.053 Uiso 1 1 calc R . . . .
Br1 Br 0.51258(5) 0.35770(3) 0.71324(2) 0.0490(2) 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'
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'
Br Br -0.2901 2.4595 '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 110.87(5) . . ?
P4 Ag1 N5 139.57(11) . . ?
N4 Ag1 P3 103.28(12) . . ?
N4 Ag1 P4 128.78(12) . . ?
N4 Ag1 N5 71.00(14) . . ?
N5 Ag1 P3 93.96(11) . . ?
P1 Cu1 P2 114.96(6) . . ?
N1 Cu1 P1 129.86(13) . . ?
N1 Cu1 P2 98.57(13) . . ?
N2 Cu1 P1 120.66(14) . . ?
N2 Cu1 P2 105.36(14) . . ?
N2 Cu1 N1 80.98(16) . . ?
O4 Cl1 O3 107.7(5) . . ?
O5 Cl1 O3 110.4(6) . . ?
O5 Cl1 O4 109.4(5) . . ?
O6 Cl1 O3 111.6(6) . . ?
O6 Cl1 O4 112.6(6) . . ?
O6 Cl1 O5 105.1(6) . . ?
C19 P1 Cu1 117.4(2) . . ?
C19 P1 C31 106.1(3) . . ?
C25 P1 Cu1 117.7(2) . . ?
C25 P1 C19 101.8(3) . . ?
C25 P1 C31 103.1(3) . . ?
C31 P1 Cu1 109.2(2) . . ?
C42 P2 Cu1 119.7(2) . . ?
C42 P2 C43 104.9(3) . . ?
C43 P2 Cu1 116.2(2) . . ?
C49 P2 Cu1 104.39(19) . . ?
C49 P2 C42 105.1(3) . . ?
C49 P2 C43 105.2(3) . . ?
C55 P3 Ag1 103.12(18) . . ?
C55 P3 C61 106.1(3) . . ?
C55 P3 C67 104.8(3) . . ?
C61 P3 Ag1 124.8(2) . . ?
C61 P3 C67 103.4(3) . . ?
C67 P3 Ag1 112.98(19) . . ?
C78 P4 Ag1 108.94(19) . . ?
C78 P4 C79 103.0(3) . . ?
C78 P4 C85 106.4(3) . . ?
C79 P4 Ag1 119.4(2) . . ?
C79 P4 C85 103.0(3) . . ?
C85 P4 Ag1 114.82(18) . . ?
C36 O1 C37 116.9(5) . . ?
C72 O2 C73 118.1(5) . . ?
C1 N1 Cu1 129.4(3) . . ?
C12 N1 Cu1 111.8(3) . . ?
C12 N1 C1 118.3(4) . . ?
C10 N2 Cu1 128.1(3) . . ?
C10 N2 C11 118.5(4) . . ?
C11 N2 Cu1 113.3(3) . . ?
C5 N3 C13 101.6(4) . . ?
C6 N4 Ag1 139.0(3) . . ?
C13 N4 Ag1 117.6(3) . . ?
C13 N4 C6 103.2(4) . . ?
C14 N5 Ag1 113.2(3) . . ?
C18 N5 Ag1 129.9(4) . . ?
C18 N5 C14 116.9(5) . . ?
N1 C1 H1 119.3 . . ?
N1 C1 C2 121.4(5) . . ?
C2 C1 H1 119.3 . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.7(5) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.2(5) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 C5 124.2(5) . . ?
C3 C4 C12 117.1(5) . . ?
C12 C4 C5 118.7(5) . . ?
N3 C5 C4 127.9(5) . . ?
N3 C5 C6 111.2(4) . . ?
C6 C5 C4 120.9(5) . . ?
N4 C6 C5 108.2(4) . . ?
N4 C6 C7 128.4(5) . . ?
C5 C6 C7 123.4(5) . . ?
C8 C7 C6 126.9(5) . . ?
C8 C7 C11 117.0(5) . . ?
C11 C7 C6 116.1(4) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(5) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.1(5) . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 122.7(5) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N2 C11 C7 122.2(5) . . ?
N2 C11 C12 116.0(4) . . ?
C7 C11 C12 121.7(4) . . ?
N1 C12 C4 123.3(5) . . ?
N1 C12 C11 117.5(4) . . ?
C4 C12 C11 119.2(4) . . ?
N3 C13 C14 121.3(5) . . ?
N4 C13 N3 115.8(4) . . ?
N4 C13 C14 122.8(5) . . ?
N5 C14 C13 115.4(5) . . ?
N5 C14 C15 121.4(5) . . ?
C15 C14 C13 123.2(5) . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.1(5) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(5) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 121.9 . . ?
C16 C17 C18 116.2(5) . . ?
C18 C17 H17 121.9 . . ?
N5 C18 C17 126.3(5) . . ?
N5 C18 Br1 115.0(4) . . ?
C17 C18 Br1 118.6(4) . . ?
C20 C19 P1 123.8(5) . . ?
C20 C19 C24 118.2(6) . . ?
C24 C19 P1 117.9(5) . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.5(7) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(7) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(7) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.0(7) . . ?
C24 C23 H23 119.5 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.1(6) . . ?
C23 C24 H24 119.9 . . ?
C26 C25 P1 118.0(5) . . ?
C30 C25 P1 124.1(5) . . ?
C30 C25 C26 117.9(6) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.7(7) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(7) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(7) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.5(7) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 H30 119.5 . . ?
C29 C30 C25 120.9(7) . . ?
C29 C30 H30 119.5 . . ?
C32 C31 P1 122.5(5) . . ?
C32 C31 C36 117.8(5) . . ?
C36 C31 P1 118.8(4) . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.3(6) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.7(6) . . ?
C34 C33 H33 120.6 . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.5(6) . . ?
C35 C34 H34 119.3 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.3(6) . . ?
C36 C35 H35 120.3 . . ?
O1 C36 C31 115.9(5) . . ?
C35 C36 O1 122.7(6) . . ?
C35 C36 C31 121.3(5) . . ?
C38 C37 O1 117.1(6) . . ?
C42 C37 O1 119.9(5) . . ?
C42 C37 C38 122.8(7) . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.6(8) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.7(7) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.8(7) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.8(7) . . ?
C42 C41 H41 119.6 . . ?
C37 C42 P2 120.3(5) . . ?
C37 C42 C41 117.1(6) . . ?
C41 C42 P2 122.6(5) . . ?
C44 C43 P2 118.3(5) . . ?
C44 C43 C48 119.3(6) . . ?
C48 C43 P2 122.4(5) . . ?
C43 C44 H44 119.3 . . ?
C43 C44 C45 121.4(6) . . ?
C45 C44 H44 119.3 . . ?
C44 C45 H45 120.6 . . ?
C46 C45 C44 118.7(6) . . ?
C46 C45 H45 120.6 . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.2(6) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.2(6) . . ?
C48 C47 H47 119.9 . . ?
C43 C48 H48 119.9 . . ?
C47 C48 C43 120.1(6) . . ?
C47 C48 H48 119.9 . . ?
C50 C49 P2 120.3(4) . . ?
C54 C49 P2 120.0(5) . . ?
C54 C49 C50 118.1(5) . . ?
C49 C50 H50 119.1 . . ?
C51 C50 C49 121.9(6) . . ?
C51 C50 H50 119.1 . . ?
C50 C51 H51 120.5 . . ?
C50 C51 C52 119.0(6) . . ?
C52 C51 H51 120.5 . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.8(6) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 119.9(6) . . ?
C54 C53 H53 120.0 . . ?
C49 C54 C53 120.3(6) . . ?
C49 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C56 C55 P3 118.8(4) . . ?
C60 C55 P3 120.1(4) . . ?
C60 C55 C56 119.5(5) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 C55 119.4(5) . . ?
C57 C56 H56 120.3 . . ?
C56 C57 H57 119.6 . . ?
C58 C57 C56 120.8(5) . . ?
C58 C57 H57 119.6 . . ?
C57 C58 H58 120.3 . . ?
C59 C58 C57 119.4(5) . . ?
C59 C58 H58 120.3 . . ?
C58 C59 H59 119.8 . . ?
C58 C59 C60 120.3(6) . . ?
C60 C59 H59 119.8 . . ?
C55 C60 C59 120.4(6) . . ?
C55 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C62 C61 P3 119.6(5) . . ?
C66 C61 P3 122.7(5) . . ?
C66 C61 C62 117.7(6) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.0(7) . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 119.5 . . ?
C64 C63 C62 120.9(7) . . ?
C64 C63 H63 119.5 . . ?
C63 C64 H64 119.4 . . ?
C63 C64 C65 121.1(7) . . ?
C65 C64 H64 119.4 . . ?
C64 C65 H65 121.0 . . ?
C64 C65 C66 117.9(8) . . ?
C66 C65 H65 121.0 . . ?
C61 C66 C65 122.3(7) . . ?
C61 C66 H66 118.8 . . ?
C65 C66 H66 118.8 . . ?
C68 C67 P3 123.4(4) . . ?
C72 C67 P3 119.3(5) . . ?
C72 C67 C68 117.3(5) . . ?
C67 C68 H68 119.8 . . ?
C69 C68 C67 120.3(6) . . ?
C69 C68 H68 119.8 . . ?
C68 C69 H69 119.2 . . ?
C68 C69 C70 121.6(6) . . ?
C70 C69 H69 119.2 . . ?
C69 C70 H70 120.3 . . ?
C69 C70 C71 119.5(6) . . ?
C71 C70 H70 120.3 . . ?
C70 C71 H71 120.5 . . ?
C72 C71 C70 119.1(6) . . ?
C72 C71 H71 120.5 . . ?
C67 C72 O2 119.6(5) . . ?
C71 C72 O2 118.2(5) . . ?
C71 C72 C67 122.2(6) . . ?
C74 C73 O2 121.6(6) . . ?
C74 C73 C78 122.7(5) . . ?
C78 C73 O2 115.7(5) . . ?
C73 C74 H74 120.5 . . ?
C73 C74 C75 119.1(7) . . ?
C75 C74 H74 120.5 . . ?
C74 C75 H75 119.6 . . ?
C76 C75 C74 120.8(6) . . ?
C76 C75 H75 119.6 . . ?
C75 C76 H76 120.2 . . ?
C75 C76 C77 119.7(6) . . ?
C77 C76 H76 120.2 . . ?
C76 C77 H77 119.4 . . ?
C78 C77 C76 121.2(6) . . ?
C78 C77 H77 119.4 . . ?
C73 C78 P4 120.7(4) . . ?
C77 C78 P4 122.2(5) . . ?
C77 C78 C73 116.4(5) . . ?
C80 C79 P4 118.0(5) . . ?
C84 C79 P4 123.6(5) . . ?
C84 C79 C80 118.3(6) . . ?
C79 C80 H80 119.3 . . ?
C81 C80 C79 121.4(7) . . ?
C81 C80 H80 119.3 . . ?
C80 C81 H81 119.8 . . ?
C80 C81 C82 120.4(7) . . ?
C82 C81 H81 119.8 . . ?
C81 C82 H82 120.9 . . ?
C83 C82 C81 118.2(7) . . ?
C83 C82 H82 120.9 . . ?
C82 C83 H83 119.3 . . ?
C82 C83 C84 121.4(7) . . ?
C84 C83 H83 119.3 . . ?
C79 C84 C83 120.1(6) . . ?
C79 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C86 C85 P4 117.5(5) . . ?
C90 C85 P4 124.2(5) . . ?
C90 C85 C86 118.3(6) . . ?
C85 C86 H86 119.8 . . ?
C87 C86 C85 120.5(6) . . ?
C87 C86 H86 119.8 . . ?
C86 C87 H87 119.8 . . ?
C88 C87 C86 120.4(7) . . ?
C88 C87 H87 119.8 . . ?
C87 C88 H88 119.7 . . ?
C87 C88 C89 120.6(6) . . ?
C89 C88 H88 119.7 . . ?
C88 C89 H89 120.0 . . ?
C88 C89 C90 119.9(6) . . ?
C90 C89 H89 120.0 . . ?
C85 C90 H90 119.8 . . ?
C89 C90 C85 120.4(6) . . ?
C89 C90 H90 119.8 . . ?
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 P3 2.5235(16) . ?
Ag1 P4 2.4039(15) . ?
Ag1 N4 2.265(4) . ?
Ag1 N5 2.491(4) . ?
Cu1 P1 2.2076(16) . ?
Cu1 P2 2.2827(17) . ?
Cu1 N1 2.081(4) . ?
Cu1 N2 2.046(4) . ?
Cl1 O3 1.467(8) . ?
Cl1 O4 1.389(6) . ?
Cl1 O5 1.384(7) . ?
Cl1 O6 1.346(7) . ?
P1 C19 1.825(6) . ?
P1 C25 1.821(7) . ?
P1 C31 1.838(6) . ?
P2 C42 1.829(6) . ?
P2 C43 1.839(6) . ?
P2 C49 1.811(6) . ?
P3 C55 1.817(6) . ?
P3 C61 1.817(6) . ?
P3 C67 1.827(6) . ?
P4 C78 1.826(6) . ?
P4 C79 1.827(7) . ?
P4 C85 1.828(6) . ?
O1 C36 1.394(6) . ?
O1 C37 1.412(7) . ?
O2 C72 1.401(7) . ?
O2 C73 1.407(7) . ?
N1 C1 1.353(7) . ?
N1 C12 1.341(6) . ?
N2 C10 1.335(7) . ?
N2 C11 1.355(6) . ?
N3 C5 1.360(6) . ?
N3 C13 1.366(7) . ?
N4 C6 1.374(6) . ?
N4 C13 1.346(6) . ?
N5 C14 1.364(7) . ?
N5 C18 1.304(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.374(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.371(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.408(7) . ?
C4 C5 1.433(7) . ?
C4 C12 1.418(7) . ?
C5 C6 1.376(7) . ?
C6 C7 1.437(7) . ?
C7 C8 1.397(7) . ?
C7 C11 1.416(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.366(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.465(7) . ?
C13 C14 1.452(7) . ?
C14 C15 1.379(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.371(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(8) . ?
C18 Br1 1.911(6) . ?
C19 C20 1.368(8) . ?
C19 C24 1.398(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.357(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.352(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.370(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(9) . ?
C25 C30 1.388(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.367(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.350(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(8) . ?
C31 C36 1.397(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.366(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.371(8) . ?
C37 C38 1.368(9) . ?
C37 C42 1.354(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.376(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.367(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.420(9) . ?
C43 C44 1.372(8) . ?
C43 C48 1.386(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.389(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.388(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.376(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.404(8) . ?
C49 C54 1.376(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.377(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.379(9) . ?
C52 H52 0.9500 . ?
C52 C53 1.370(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.409(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.391(7) . ?
C55 C60 1.378(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.387(8) . ?
C57 H57 0.9500 . ?
C57 C58 1.379(8) . ?
C58 H58 0.9500 . ?
C58 C59 1.376(8) . ?
C59 H59 0.9500 . ?
C59 C60 1.383(8) . ?
C60 H60 0.9500 . ?
C61 C62 1.384(9) . ?
C61 C66 1.379(9) . ?
C62 H62 0.9500 . ?
C62 C63 1.382(9) . ?
C63 H63 0.9500 . ?
C63 C64 1.346(12) . ?
C64 H64 0.9500 . ?
C64 C65 1.369(11) . ?
C65 H65 0.9500 . ?
C65 C66 1.387(9) . ?
C66 H66 0.9500 . ?
C67 C68 1.409(9) . ?
C67 C72 1.395(8) . ?
C68 H68 0.9500 . ?
C68 C69 1.364(9) . ?
C69 H69 0.9500 . ?
C69 C70 1.380(9) . ?
C70 H70 0.9500 . ?
C70 C71 1.387(10) . ?
C71 H71 0.9500 . ?
C71 C72 1.382(8) . ?
C73 C74 1.371(8) . ?
C73 C78 1.401(9) . ?
C74 H74 0.9500 . ?
C74 C75 1.374(9) . ?
C75 H75 0.9500 . ?
C75 C76 1.368(10) . ?
C76 H76 0.9500 . ?
C76 C77 1.399(9) . ?
C77 H77 0.9500 . ?
C77 C78 1.391(8) . ?
C79 C80 1.391(9) . ?
C79 C84 1.378(9) . ?
C80 H80 0.9500 . ?
C80 C81 1.361(10) . ?
C81 H81 0.9500 . ?
C81 C82 1.401(11) . ?
C82 H82 0.9500 . ?
C82 C83 1.367(10) . ?
C83 H83 0.9500 . ?
C83 C84 1.390(9) . ?
C84 H84 0.9500 . ?
C85 C86 1.396(8) . ?
C85 C90 1.388(8) . ?
C86 H86 0.9500 . ?
C86 C87 1.378(8) . ?
C87 H87 0.9500 . ?
C87 C88 1.357(9) . ?
C88 H88 0.9500 . ?
C88 C89 1.371(9) . ?
C89 H89 0.9500 . ?
C89 C90 1.384(9) . ?
C90 H90 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 P3 C55 C56 68.4(5) . . . . ?
Ag1 P3 C55 C60 -97.4(5) . . . . ?
Ag1 P3 C61 C62 -7.7(6) . . . . ?
Ag1 P3 C61 C66 172.5(5) . . . . ?
Ag1 P3 C67 C68 -138.5(4) . . . . ?
Ag1 P3 C67 C72 39.6(5) . . . . ?
Ag1 P4 C78 C73 42.1(5) . . . . ?
Ag1 P4 C78 C77 -128.6(5) . . . . ?
Ag1 P4 C79 C80 20.5(6) . . . . ?
Ag1 P4 C79 C84 -157.0(4) . . . . ?
Ag1 P4 C85 C86 62.2(5) . . . . ?
Ag1 P4 C85 C90 -118.3(5) . . . . ?
Ag1 N4 C6 C5 173.7(4) . . . . ?
Ag1 N4 C6 C7 -4.6(10) . . . . ?
Ag1 N4 C13 N3 -175.5(4) . . . . ?
Ag1 N4 C13 C14 1.1(7) . . . . ?
Ag1 N5 C14 C13 0.9(6) . . . . ?
Ag1 N5 C14 C15 179.6(4) . . . . ?
Ag1 N5 C18 C17 -177.0(4) . . . . ?
Ag1 N5 C18 Br1 0.7(7) . . . . ?
Cu1 P1 C19 C20 132.5(5) . . . . ?
Cu1 P1 C19 C24 -50.1(6) . . . . ?
Cu1 P1 C25 C26 -31.6(6) . . . . ?
Cu1 P1 C25 C30 150.1(4) . . . . ?
Cu1 P1 C31 C32 118.3(5) . . . . ?
Cu1 P1 C31 C36 -51.0(5) . . . . ?
Cu1 P2 C42 C37 -38.1(5) . . . . ?
Cu1 P2 C42 C41 141.1(4) . . . . ?
Cu1 P2 C43 C44 6.8(6) . . . . ?
Cu1 P2 C43 C48 -172.9(4) . . . . ?
Cu1 P2 C49 C50 91.3(5) . . . . ?
Cu1 P2 C49 C54 -73.9(5) . . . . ?
Cu1 N1 C1 C2 171.0(4) . . . . ?
Cu1 N1 C12 C4 -175.3(4) . . . . ?
Cu1 N1 C12 C11 5.0(6) . . . . ?
Cu1 N2 C10 C9 -176.3(4) . . . . ?
Cu1 N2 C11 C7 176.7(4) . . . . ?
Cu1 N2 C11 C12 -3.0(6) . . . . ?
P1 C19 C20 C21 175.6(6) . . . . ?
P1 C19 C24 C23 -175.6(6) . . . . ?
P1 C25 C26 C27 -176.8(6) . . . . ?
P1 C25 C30 C29 177.6(5) . . . . ?
P1 C31 C32 C33 -168.1(5) . . . . ?
P1 C31 C36 O1 -12.2(7) . . . . ?
P1 C31 C36 C35 168.3(5) . . . . ?
P2 C43 C44 C45 -178.7(5) . . . . ?
P2 C43 C48 C47 179.7(5) . . . . ?
P2 C49 C50 C51 -164.5(5) . . . . ?
P2 C49 C54 C53 165.2(5) . . . . ?
P3 C55 C56 C57 -164.5(4) . . . . ?
P3 C55 C60 C59 163.8(4) . . . . ?
P3 C61 C62 C63 -178.1(6) . . . . ?
P3 C61 C66 C65 -179.9(6) . . . . ?
P3 C67 C68 C69 178.3(5) . . . . ?
P3 C67 C72 O2 -1.5(8) . . . . ?
P3 C67 C72 C71 -178.5(5) . . . . ?
P4 C79 C80 C81 179.4(6) . . . . ?
P4 C79 C84 C83 -178.4(5) . . . . ?
P4 C85 C86 C87 179.1(5) . . . . ?
P4 C85 C90 C89 -179.3(5) . . . . ?
O1 C37 C38 C39 178.1(6) . . . . ?
O1 C37 C42 P2 4.1(8) . . . . ?
O1 C37 C42 C41 -175.1(5) . . . . ?
O2 C73 C74 C75 178.6(5) . . . . ?
O2 C73 C78 P4 11.1(7) . . . . ?
O2 C73 C78 C77 -177.7(5) . . . . ?
N1 C1 C2 C3 2.2(9) . . . . ?
N2 C11 C12 N1 -1.4(7) . . . . ?
N2 C11 C12 C4 178.9(5) . . . . ?
N3 C5 C6 N4 1.3(7) . . . . ?
N3 C5 C6 C7 179.7(5) . . . . ?
N3 C13 C14 N5 175.0(5) . . . . ?
N3 C13 C14 C15 -3.7(9) . . . . ?
N4 C6 C7 C8 -0.8(10) . . . . ?
N4 C6 C7 C11 -179.8(5) . . . . ?
N4 C13 C14 N5 -1.4(8) . . . . ?
N4 C13 C14 C15 179.9(6) . . . . ?
N5 C14 C15 C16 -2.2(9) . . . . ?
C1 N1 C12 C4 -2.7(8) . . . . ?
C1 N1 C12 C11 177.7(5) . . . . ?
C1 C2 C3 C4 -1.4(9) . . . . ?
C2 C3 C4 C5 -179.8(5) . . . . ?
C2 C3 C4 C12 -1.2(8) . . . . ?
C3 C4 C5 N3 -3.3(9) . . . . ?
C3 C4 C5 C6 178.0(5) . . . . ?
C3 C4 C12 N1 3.3(8) . . . . ?
C3 C4 C12 C11 -177.0(5) . . . . ?
C4 C5 C6 N4 -179.8(5) . . . . ?
C4 C5 C6 C7 -1.4(9) . . . . ?
C5 N3 C13 N4 0.0(7) . . . . ?
C5 N3 C13 C14 -176.6(5) . . . . ?
C5 C4 C12 N1 -178.0(5) . . . . ?
C5 C4 C12 C11 1.7(8) . . . . ?
C5 C6 C7 C8 -178.8(6) . . . . ?
C5 C6 C7 C11 2.1(8) . . . . ?
C6 N4 C13 N3 0.8(7) . . . . ?
C6 N4 C13 C14 177.3(5) . . . . ?
C6 C7 C8 C9 -179.6(6) . . . . ?
C6 C7 C11 N2 179.3(5) . . . . ?
C6 C7 C11 C12 -1.0(8) . . . . ?
C7 C8 C9 C10 0.4(9) . . . . ?
C7 C11 C12 N1 178.8(5) . . . . ?
C7 C11 C12 C4 -0.9(8) . . . . ?
C8 C7 C11 N2 0.2(8) . . . . ?
C8 C7 C11 C12 179.9(5) . . . . ?
C8 C9 C10 N2 0.2(9) . . . . ?
C10 N2 C11 C7 0.5(8) . . . . ?
C10 N2 C11 C12 -179.3(5) . . . . ?
C11 N2 C10 C9 -0.7(9) . . . . ?
C11 C7 C8 C9 -0.6(9) . . . . ?
C12 N1 C1 C2 -0.1(8) . . . . ?
C12 C4 C5 N3 178.1(5) . . . . ?
C12 C4 C5 C6 -0.6(8) . . . . ?
C13 N3 C5 C4 -179.6(5) . . . . ?
C13 N3 C5 C6 -0.8(6) . . . . ?
C13 N4 C6 C5 -1.2(6) . . . . ?
C13 N4 C6 C7 -179.5(6) . . . . ?
C13 C14 C15 C16 176.4(5) . . . . ?
C14 N5 C18 C17 0.6(9) . . . . ?
C14 N5 C18 Br1 178.4(4) . . . . ?
C14 C15 C16 C17 0.7(9) . . . . ?
C15 C16 C17 C18 1.3(9) . . . . ?
C16 C17 C18 N5 -2.1(9) . . . . ?
C16 C17 C18 Br1 -179.8(4) . . . . ?
C18 N5 C14 C13 -177.2(5) . . . . ?
C18 N5 C14 C15 1.6(8) . . . . ?
C19 P1 C25 C26 -161.5(5) . . . . ?
C19 P1 C25 C30 20.2(6) . . . . ?
C19 P1 C31 C32 -114.2(5) . . . . ?
C19 P1 C31 C36 76.5(5) . . . . ?
C19 C20 C21 C22 1.2(13) . . . . ?
C20 C19 C24 C23 2.0(10) . . . . ?
C20 C21 C22 C23 -0.5(14) . . . . ?
C21 C22 C23 C24 0.7(13) . . . . ?
C22 C23 C24 C19 -1.4(12) . . . . ?
C24 C19 C20 C21 -1.9(11) . . . . ?
C25 P1 C19 C20 -97.5(6) . . . . ?
C25 P1 C19 C24 80.0(6) . . . . ?
C25 P1 C31 C32 -7.6(6) . . . . ?
C25 P1 C31 C36 -176.9(5) . . . . ?
C25 C26 C27 C28 -1.7(11) . . . . ?
C26 C25 C30 C29 -0.7(9) . . . . ?
C26 C27 C28 C29 0.8(11) . . . . ?
C27 C28 C29 C30 0.1(10) . . . . ?
C28 C29 C30 C25 -0.2(10) . . . . ?
C30 C25 C26 C27 1.6(10) . . . . ?
C31 P1 C19 C20 10.1(7) . . . . ?
C31 P1 C19 C24 -172.5(5) . . . . ?
C31 P1 C25 C26 88.7(5) . . . . ?
C31 P1 C25 C30 -89.7(5) . . . . ?
C31 C32 C33 C34 -0.7(10) . . . . ?
C32 C31 C36 O1 178.0(5) . . . . ?
C32 C31 C36 C35 -1.5(9) . . . . ?
C32 C33 C34 C35 0.4(11) . . . . ?
C33 C34 C35 C36 -0.7(11) . . . . ?
C34 C35 C36 O1 -178.3(6) . . . . ?
C34 C35 C36 C31 1.2(10) . . . . ?
C36 O1 C37 C38 101.5(6) . . . . ?
C36 O1 C37 C42 -83.0(6) . . . . ?
C36 C31 C32 C33 1.3(9) . . . . ?
C37 O1 C36 C31 150.0(5) . . . . ?
C37 O1 C36 C35 -30.5(8) . . . . ?
C37 C38 C39 C40 -3.0(11) . . . . ?
C38 C37 C42 P2 179.3(5) . . . . ?
C38 C37 C42 C41 0.1(9) . . . . ?
C38 C39 C40 C41 0.4(12) . . . . ?
C39 C40 C41 C42 2.5(10) . . . . ?
C40 C41 C42 P2 178.1(5) . . . . ?
C40 C41 C42 C37 -2.7(9) . . . . ?
C42 P2 C43 C44 -127.8(5) . . . . ?
C42 P2 C43 C48 52.5(6) . . . . ?
C42 P2 C49 C50 -141.9(5) . . . . ?
C42 P2 C49 C54 52.8(5) . . . . ?
C42 C37 C38 C39 2.8(11) . . . . ?
C43 P2 C42 C37 94.6(5) . . . . ?
C43 P2 C42 C41 -86.3(5) . . . . ?
C43 P2 C49 C50 -31.4(5) . . . . ?
C43 P2 C49 C54 163.3(5) . . . . ?
C43 C44 C45 C46 -2.0(10) . . . . ?
C44 C43 C48 C47 0.0(9) . . . . ?
C44 C45 C46 C47 2.0(10) . . . . ?
C45 C46 C47 C48 -1.0(10) . . . . ?
C46 C47 C48 C43 0.0(10) . . . . ?
C48 C43 C44 C45 1.0(10) . . . . ?
C49 P2 C42 C37 -154.8(5) . . . . ?
C49 P2 C42 C41 24.4(6) . . . . ?
C49 P2 C43 C44 121.6(5) . . . . ?
C49 P2 C43 C48 -58.1(6) . . . . ?
C49 C50 C51 C52 -0.9(9) . . . . ?
C50 C49 C54 C53 -0.4(9) . . . . ?
C50 C51 C52 C53 0.0(9) . . . . ?
C51 C52 C53 C54 0.6(10) . . . . ?
C52 C53 C54 C49 -0.4(9) . . . . ?
C54 C49 C50 C51 1.1(9) . . . . ?
C55 P3 C61 C62 -126.9(5) . . . . ?
C55 P3 C61 C66 53.3(6) . . . . ?
C55 P3 C67 C68 -26.9(6) . . . . ?
C55 P3 C67 C72 151.1(5) . . . . ?
C55 C56 C57 C58 0.8(9) . . . . ?
C56 C55 C60 C59 -1.9(8) . . . . ?
C56 C57 C58 C59 -2.4(9) . . . . ?
C57 C58 C59 C60 1.9(9) . . . . ?
C58 C59 C60 C55 0.3(9) . . . . ?
C60 C55 C56 C57 1.3(8) . . . . ?
C61 P3 C55 C56 -159.0(4) . . . . ?
C61 P3 C55 C60 35.2(5) . . . . ?
C61 P3 C67 C68 84.0(5) . . . . ?
C61 P3 C67 C72 -97.9(5) . . . . ?
C61 C62 C63 C64 -1.6(12) . . . . ?
C62 C61 C66 C65 0.3(11) . . . . ?
C62 C63 C64 C65 -0.6(14) . . . . ?
C63 C64 C65 C66 2.6(13) . . . . ?
C64 C65 C66 C61 -2.4(12) . . . . ?
C66 C61 C62 C63 1.7(10) . . . . ?
C67 P3 C55 C56 -50.0(5) . . . . ?
C67 P3 C55 C60 144.2(5) . . . . ?
C67 P3 C61 C62 123.1(5) . . . . ?
C67 P3 C61 C66 -56.6(6) . . . . ?
C67 C68 C69 C70 -0.1(9) . . . . ?
C68 C67 C72 O2 176.7(5) . . . . ?
C68 C67 C72 C71 -0.3(9) . . . . ?
C68 C69 C70 C71 0.1(10) . . . . ?
C69 C70 C71 C72 -0.2(9) . . . . ?
C70 C71 C72 O2 -176.7(5) . . . . ?
C70 C71 C72 C67 0.3(9) . . . . ?
C72 O2 C73 C74 24.7(7) . . . . ?
C72 O2 C73 C78 -156.7(5) . . . . ?
C72 C67 C68 C69 0.2(9) . . . . ?
C73 O2 C72 C67 83.6(6) . . . . ?
C73 O2 C72 C71 -99.3(6) . . . . ?
C73 C74 C75 C76 -1.4(10) . . . . ?
C74 C73 C78 P4 -170.4(5) . . . . ?
C74 C73 C78 C77 0.9(8) . . . . ?
C74 C75 C76 C77 1.7(10) . . . . ?
C75 C76 C77 C78 -0.7(10) . . . . ?
C76 C77 C78 P4 170.5(5) . . . . ?
C76 C77 C78 C73 -0.6(9) . . . . ?
C78 P4 C79 C80 -100.3(5) . . . . ?
C78 P4 C79 C84 82.2(5) . . . . ?
C78 P4 C85 C86 -177.3(5) . . . . ?
C78 P4 C85 C90 2.3(6) . . . . ?
C78 C73 C74 C75 0.1(9) . . . . ?
C79 P4 C78 C73 169.8(5) . . . . ?
C79 P4 C78 C77 -0.9(6) . . . . ?
C79 P4 C85 C86 -69.3(5) . . . . ?
C79 P4 C85 C90 110.3(6) . . . . ?
C79 C80 C81 C82 -1.0(11) . . . . ?
C80 C79 C84 C83 4.1(9) . . . . ?
C80 C81 C82 C83 3.7(11) . . . . ?
C81 C82 C83 C84 -2.5(10) . . . . ?
C82 C83 C84 C79 -1.4(10) . . . . ?
C84 C79 C80 C81 -2.9(10) . . . . ?
C85 P4 C78 C73 -82.2(5) . . . . ?
C85 P4 C78 C77 107.1(5) . . . . ?
C85 P4 C79 C80 149.2(5) . . . . ?
C85 P4 C79 C84 -28.3(6) . . . . ?
C85 C86 C87 C88 0.2(10) . . . . ?
C86 C85 C90 C89 0.3(9) . . . . ?
C86 C87 C88 C89 0.2(10) . . . . ?
C87 C88 C89 C90 -0.4(10) . . . . ?
C88 C89 C90 C85 0.1(10) . . . . ?
C90 C85 C86 C87 -0.5(9) . . . . ?
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 -0.040 0.250 0.000 954 259 ' '
2 -0.024 0.750 0.500 954 259 ' '
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.594(10)
2 0.406(10)
