#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:54:22 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262602 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/65/7706555.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_7706555
loop_
_publ_author_name
'Yang, Lin'
'Wang, Lihong'
'Lv, Xingpu'
'Chen, Jing-Huo'
'Wang, Yang'
'Yang, Guang'
_publ_section_title
;
 Complexation of triangular silver(I) or copper(I) nitropyrazolates with
 dibenzothiophenes having potential use in adsorptive desulfurization.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2915
_journal_page_last               2927
_journal_paper_doi               10.1039/d0dt04037a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         '2(C21 H30 Ag3 N9 O6)'
_chemical_formula_sum            'C42 H60 Ag6 N18 O12'
_chemical_formula_weight         1656.30
_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             2020-09-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-08 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.0170(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.0348(10)
_cell_length_b                   17.4283(7)
_cell_length_c                   13.2012(5)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    298.15(10)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.44
_cell_volume                     5759.0(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298.15(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            73119
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.475
_exptl_absorpt_coefficient_mu    2.071
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1067 before and 0.0568 after correction. The Ratio of minimum to maximum transmission is 0.8780. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.197
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         10151
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0404
_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)+(0.0314P)²+14.7620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0943
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7222
_reflns_number_total             10151
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04037a2.cif
_cod_data_source_block           ag3(denpz)3
_cod_depositor_comments
'Adding full bibliography for 7706555--7706561.cif.'
_cod_database_code               7706555
_shelx_shelxl_version_number     2017/1
_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   0.746
_shelx_estimated_absorpt_t_min   0.682
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C7B-C6
 1.53 with sigma of 0.01
 C9B-C8B
 1.53 with sigma of 0.01
 C35A-C34 = C35B-C34
 1.52 with sigma of 0.005
 C42A-C41 = C42B-C41
 1.52 with sigma of 0.005
 C35A-C34 \\sim C35B-C34
 with sigma of 0.005
 C42A-C41 \\sim C42B-C41
 with sigma of 0.005
 N18B-C39 \\sim N18A-C39
 with sigma of 0.005
 O12A-N18A \\sim O12B-N18B \\sim O11B-N18B \\sim O11A-N18A
 with sigma of 0.005
 C13A-C12 \\sim C13B-C12
 with sigma of 0.005
 C14B-C13B \\sim C14A-C13A
 with sigma of 0.005
 C7B-C6 \\sim C7A-C6
 with sigma of 0.005
 C10-C9A \\sim C10-C9B
 with sigma of 0.005
 C9B-C8B \\sim C9A-C8A
 with sigma of 0.005
3. Rigid bond restraints
 C33, C34
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, N8
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C33 \\sim C34: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C11 \\sim N8: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C35B) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C7B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C42B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C41) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C36) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O11B) \\sim Ueq, Uanis(O12B) \\sim Ueq, Uanis(N18A) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C14A) \\sim Ueq, Uanis(C13A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C9B) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C8B)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O3) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C15) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C37) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C35A) = Uanis(C35B)
Uanis(C42A) = Uanis(C42B)
Uanis(N18B) = Uanis(N18A)
Uanis(O12A) = Uanis(O12B) = Uanis(O11A) = Uanis(O11B)
Uanis(C13A) = Uanis(C13B)
Uanis(C14A) = Uanis(C14B)
Uanis(C7A) = Uanis(C7B)
Uanis(C8A) = Uanis(C8B)
Uanis(C9B) = Uanis(C9A)
5. Others
 Fixed Sof: H6BC(0.5) H6BD(0.5) H6AA(0.5) H6AB(0.5) C7A(0.5) H7AA(0.5)
 H7AB(0.5) H7AC(0.5) C7B(0.5) H7BA(0.5) H7BB(0.5) H7BC(0.5) C8A(0.5) H8AA(0.5)
 H8AB(0.5) H8AC(0.5) C8B(0.5) H8BA(0.5) H8BB(0.5) H8BC(0.5) C9A(0.5) H9AA(0.5)
 H9AB(0.5) C9B(0.5) H9BA(0.5) H9BB(0.5) C13A(0.5) H13C(0.5) H13D(0.5) C13B(0.5)
 H13A(0.5) H13B(0.5) C14A(0.5) H14D(0.5) H14E(0.5) H14F(0.5) C14B(0.5)
 H14A(0.5) H14B(0.5) H14C(0.5) H34C(0.5) H34D(0.5) H34A(0.5) H34B(0.5)
 C35A(0.5) H35D(0.5) H35E(0.5) H35F(0.5) C35B(0.5) H35A(0.5) H35B(0.5)
 H35C(0.5) H41C(0.5) H41D(0.5) H41A(0.5) H41B(0.5) C42A(0.5) H42D(0.5)
 H42E(0.5) H42F(0.5) C42B(0.5) H42A(0.5) H42B(0.5) H42C(0.5) N18A(0.5)
 N18B(0.5) O11A(0.5) O11B(0.5) O12A(0.5) O12B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C6(H6BC,H6BD), C6(H6AA,H6AB), C9A(H9AA,H9AB), C9B(H9BA,H9BB),
 C13A(H13C,H13D), C13B(H13A,H13B), C16(H16A,H16B), C20(H20A,H20B), C23(H23A,
 H23B), C27(H27A,H27B), C30(H30A,H30B), C34(H34C,H34D), C34(H34A,H34B),
 C37(H37A,H37B), C41(H41C,H41D), C41(H41A,H41B)
6.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C7A(H7AA,H7AB,H7AC), C7B(H7BA,H7BB,H7BC), C8A(H8AA,H8AB,
 H8AC), C8B(H8BA,H8BB,H8BC), C14A(H14D,H14E,H14F), C14B(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C35A(H35D,H35E,H35F), C35B(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C42A(H42D,H42E,H42F), C42B(H42A,H42B,H42C)
;
_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 0.55524(2) 0.59338(3) -0.03562(3) 0.04829(13) Uani 1 1 d . . . . .
Ag2 Ag 0.41798(2) 0.62025(3) -0.06866(3) 0.05260(13) Uani 1 1 d . . . . .
Ag3 Ag 0.46960(2) 0.55459(3) 0.15724(4) 0.05177(13) Uani 1 1 d . . . . .
C1 C 0.6355(3) 0.7371(5) -0.2019(6) 0.092(3) Uani 1 1 d . . . . .
H1A H 0.624699 0.781126 -0.240863 0.138 Uiso 1 1 calc GR . . . .
H1B H 0.673684 0.732403 -0.202637 0.138 Uiso 1 1 calc GR . . . .
H1C H 0.623995 0.742942 -0.133374 0.138 Uiso 1 1 calc GR . . . .
C2 C 0.6102(2) 0.6651(4) -0.2479(5) 0.0611(18) Uani 1 1 d . . . . .
H2A H 0.621898 0.659336 -0.317126 0.073 Uiso 1 1 calc R . . . .
H2B H 0.622170 0.620545 -0.209882 0.073 Uiso 1 1 calc R . . . .
C3 C 0.5506(2) 0.6687(3) -0.2472(4) 0.0463(14) Uani 1 1 d . . . . .
C4 C 0.5130(2) 0.7055(3) -0.3090(4) 0.0491(15) Uani 1 1 d . . . . .
C5 C 0.4629(3) 0.6927(3) -0.2680(5) 0.0536(16) Uani 1 1 d . . . . .
C6 C 0.4094(3) 0.7204(5) -0.3002(7) 0.090(3) Uani 1 1 d D . . . .
H6BC H 0.388467 0.729378 -0.240284 0.108 Uiso 0.5 1 calc R . P A 2
H6BD H 0.413531 0.769263 -0.334407 0.108 Uiso 0.5 1 calc R . P A 2
H6AA H 0.404333 0.769888 -0.268204 0.108 Uiso 0.5 1 calc R . P B 1
H6AB H 0.410810 0.729752 -0.372579 0.108 Uiso 0.5 1 calc R . P B 1
C7A C 0.3609(6) 0.6754(11) -0.2826(17) 0.120(6) Uani 0.5 1 d D . P C 1
H7AA H 0.367320 0.622682 -0.299405 0.180 Uiso 0.5 1 calc GR . P C 1
H7AB H 0.332207 0.694975 -0.324264 0.180 Uiso 0.5 1 calc GR . P C 1
H7AC H 0.351548 0.679254 -0.212588 0.180 Uiso 0.5 1 calc GR . P C 1
C7B C 0.3794(8) 0.6681(11) -0.3680(15) 0.120(6) Uani 0.5 1 d D U P C 2
H7BA H 0.394890 0.668820 -0.434009 0.180 Uiso 0.5 1 calc GR . P C 2
H7BB H 0.342845 0.684496 -0.373029 0.180 Uiso 0.5 1 calc GR . P C 2
H7BC H 0.380933 0.616964 -0.341125 0.180 Uiso 0.5 1 calc GR . P C 2
C8A C 0.2863(10) 0.7275(10) -0.0257(19) 0.142(6) Uani 0.5 1 d D U P D 1
H8AA H 0.260764 0.747337 -0.074034 0.212 Uiso 0.5 1 calc GR . P D 1
H8AB H 0.321176 0.746870 -0.040683 0.212 Uiso 0.5 1 calc GR . P D 1
H8AC H 0.276669 0.743313 0.041238 0.212 Uiso 0.5 1 calc GR . P D 1
C8B C 0.2974(10) 0.7098(13) -0.0897(16) 0.142(6) Uani 0.5 1 d D U P E 2
H8BA H 0.323162 0.682689 -0.129043 0.212 Uiso 0.5 1 calc GR . P E 2
H8BB H 0.313822 0.754283 -0.059681 0.212 Uiso 0.5 1 calc GR . P E 2
H8BC H 0.268074 0.725458 -0.132842 0.212 Uiso 0.5 1 calc GR . P E 2
C9A C 0.2868(7) 0.6412(10) -0.0312(12) 0.087(4) Uani 0.5 1 d D U P D 1
H9AA H 0.305910 0.622790 -0.089632 0.105 Uiso 0.5 1 calc R . P D 1
H9AB H 0.250932 0.619993 -0.032030 0.105 Uiso 0.5 1 calc R . P D 1
C9B C 0.2771(7) 0.6581(11) -0.0075(12) 0.087(4) Uani 0.5 1 d D U P E 2
H9BA H 0.257900 0.616211 -0.040109 0.105 Uiso 0.5 1 calc R . P E 2
H9BB H 0.251235 0.687003 0.030824 0.105 Uiso 0.5 1 calc R . P E 2
C10 C 0.3165(3) 0.6234(4) 0.0672(6) 0.0664(19) Uani 1 1 d D . . . .
C11 C 0.3065(3) 0.6105(5) 0.1690(7) 0.0810(19) Uani 1 1 d . U . . .
C12 C 0.3521(3) 0.5793(4) 0.2149(5) 0.0677(19) Uani 1 1 d D . . . .
C13A C 0.3652(15) 0.5598(12) 0.3250(11) 0.100(4) Uani 0.5 1 d D U P F 1
H13C H 0.331570 0.556801 0.360322 0.120 Uiso 0.5 1 calc R . P F 1
H13D H 0.380622 0.508804 0.326242 0.120 Uiso 0.5 1 calc R . P F 1
C13B C 0.3665(16) 0.5395(12) 0.3145(11) 0.100(4) Uani 0.5 1 d D . P F 2
H13A H 0.338160 0.504805 0.334177 0.120 Uiso 0.5 1 calc R . P F 2
H13B H 0.399323 0.510493 0.308471 0.120 Uiso 0.5 1 calc R . P F 2
C14A C 0.4005(11) 0.6096(17) 0.384(2) 0.130(7) Uani 0.5 1 d D U P F 1
H14D H 0.430589 0.623573 0.344015 0.195 Uiso 0.5 1 calc GR . P F 1
H14E H 0.412632 0.582948 0.443742 0.195 Uiso 0.5 1 calc GR . P F 1
H14F H 0.381441 0.654978 0.403178 0.195 Uiso 0.5 1 calc GR . P F 1
C14B C 0.3730(10) 0.6010(16) 0.388(2) 0.130(7) Uani 0.5 1 d D . P F 2
H14A H 0.403093 0.631996 0.370638 0.195 Uiso 0.5 1 calc GR . P F 2
H14B H 0.378748 0.579370 0.454341 0.195 Uiso 0.5 1 calc GR . P F 2
H14C H 0.341317 0.632080 0.388100 0.195 Uiso 0.5 1 calc GR . P F 2
C15 C 0.5471(4) 0.5967(6) 0.4294(7) 0.120(3) Uani 1 1 d . U . . .
H15A H 0.528281 0.636046 0.392523 0.181 Uiso 1 1 calc GR . . . .
H15B H 0.582424 0.614295 0.446673 0.181 Uiso 1 1 calc GR . . . .
H15C H 0.528288 0.584810 0.490128 0.181 Uiso 1 1 calc GR . . . .
C16 C 0.5507(3) 0.5261(5) 0.3649(5) 0.075(2) Uani 1 1 d . . . . .
H16A H 0.569021 0.486274 0.403384 0.090 Uiso 1 1 calc R . . . .
H16B H 0.514862 0.507902 0.349465 0.090 Uiso 1 1 calc R . . . .
C17 C 0.5791(2) 0.5382(3) 0.2685(5) 0.0515(15) Uani 1 1 d . . . . .
C18 C 0.6331(2) 0.5449(4) 0.2454(5) 0.0549(16) Uani 1 1 d . . . . .
C19 C 0.6368(2) 0.5555(3) 0.1401(5) 0.0464(14) Uani 1 1 d . . . . .
C20 C 0.6824(3) 0.5666(4) 0.0730(5) 0.0642(18) Uani 1 1 d . . . . .
H20A H 0.672698 0.548582 0.005667 0.077 Uiso 1 1 calc R . . . .
H20B H 0.712146 0.535651 0.097550 0.077 Uiso 1 1 calc R . . . .
C21 C 0.7003(3) 0.6491(4) 0.0661(6) 0.084(2) Uani 1 1 d . . . . .
H21A H 0.730204 0.652639 0.021747 0.126 Uiso 1 1 calc GR . . . .
H21B H 0.710690 0.667164 0.132290 0.126 Uiso 1 1 calc GR . . . .
H21C H 0.671487 0.679960 0.039914 0.126 Uiso 1 1 calc GR . . . .
N1 N 0.52369(19) 0.6352(3) -0.1729(3) 0.0470(12) Uani 1 1 d . . . . .
N2 N 0.46984(18) 0.6503(3) -0.1851(4) 0.0499(12) Uani 1 1 d . . . . .
N3 N 0.36741(18) 0.6026(3) 0.0529(4) 0.0520(13) Uani 1 1 d . . . . .
N4 N 0.38829(19) 0.5755(3) 0.1434(4) 0.0538(13) Uani 1 1 d . . . . .
N5 N 0.55177(19) 0.5464(3) 0.1819(4) 0.0475(12) Uani 1 1 d . . . . .
N6 N 0.58690(19) 0.5567(3) 0.1038(3) 0.0468(12) Uani 1 1 d . . . . .
N7 N 0.5241(3) 0.7490(3) -0.3961(4) 0.0672(16) Uani 1 1 d . . . . .
N8 N 0.2569(3) 0.6246(5) 0.2180(7) 0.0991(19) Uani 1 1 d . U . . .
N9 N 0.6768(3) 0.5418(4) 0.3166(5) 0.0828(19) Uani 1 1 d . . . . .
O1 O 0.5703(2) 0.7554(3) -0.4248(4) 0.0856(16) Uani 1 1 d . . . . .
O2 O 0.4870(2) 0.7808(4) -0.4413(4) 0.106(2) Uani 1 1 d . . . . .
O3 O 0.2213(3) 0.6528(5) 0.1695(7) 0.168(3) Uani 1 1 d . U . . .
O4 O 0.2536(3) 0.6068(4) 0.3068(6) 0.144(3) Uani 1 1 d . U . . .
O5 O 0.6671(3) 0.5208(5) 0.4026(5) 0.132(3) Uani 1 1 d . . . . .
O6 O 0.7207(2) 0.5602(4) 0.2883(5) 0.117(2) Uani 1 1 d . . . . .
Ag4 Ag -0.02457(2) 0.95149(3) 0.16068(4) 0.05200(13) Uani 1 1 d . . . . .
Ag5 Ag -0.10974(2) 0.90576(3) -0.03836(3) 0.05376(14) Uani 1 1 d . . . . .
Ag6 Ag 0.02638(2) 0.88586(3) -0.06245(4) 0.05807(14) Uani 1 1 d . . . . .
C22 C -0.0985(5) 0.8899(6) 0.4226(7) 0.132(4) Uani 1 1 d . . . . .
H22A H -0.077418 0.855663 0.382767 0.198 Uiso 1 1 calc GR . . . .
H22B H -0.132609 0.866944 0.435031 0.198 Uiso 1 1 calc GR . . . .
H22C H -0.080407 0.899878 0.485926 0.198 Uiso 1 1 calc GR . . . .
C23 C -0.1064(3) 0.9632(5) 0.3668(5) 0.080(2) Uani 1 1 d . . . . .
H23A H -0.071813 0.986842 0.356610 0.096 Uiso 1 1 calc R . . . .
H23B H -0.127188 0.997750 0.408103 0.096 Uiso 1 1 calc R . . . .
C24 C -0.1341(3) 0.9538(4) 0.2657(5) 0.0533(16) Uani 1 1 d . . . . .
C25 C -0.1875(3) 0.9437(4) 0.2392(5) 0.0584(17) Uani 1 1 d . . . . .
C26 C -0.1904(2) 0.9355(3) 0.1336(5) 0.0517(15) Uani 1 1 d . . . . .
C27 C -0.2352(3) 0.9249(4) 0.0603(6) 0.070(2) Uani 1 1 d . . . . .
H27A H -0.223570 0.940289 -0.006464 0.084 Uiso 1 1 calc R . . . .
H27B H -0.264368 0.958282 0.078992 0.084 Uiso 1 1 calc R . . . .
C28 C -0.2553(3) 0.8433(5) 0.0550(7) 0.098(3) Uani 1 1 d . . . . .
H28A H -0.283095 0.839564 0.004264 0.147 Uiso 1 1 calc GR . . . .
H28B H -0.269132 0.828792 0.119621 0.147 Uiso 1 1 calc GR . . . .
H28C H -0.226435 0.809715 0.037910 0.147 Uiso 1 1 calc GR . . . .
C29 C -0.1921(4) 0.7687(5) -0.2108(8) 0.111(3) Uani 1 1 d . . . . .
H29A H -0.185514 0.722814 -0.248736 0.167 Uiso 1 1 calc GR . . . .
H29B H -0.229837 0.778241 -0.209185 0.167 Uiso 1 1 calc GR . . . .
H29C H -0.178425 0.762612 -0.142852 0.167 Uiso 1 1 calc GR . . . .
C30 C -0.1649(3) 0.8348(4) -0.2598(6) 0.073(2) Uani 1 1 d . . . . .
H30A H -0.176714 0.882218 -0.228866 0.088 Uiso 1 1 calc R . . . .
H30B H -0.175021 0.836436 -0.331061 0.088 Uiso 1 1 calc R . . . .
C31 C -0.1050(3) 0.8293(4) -0.2499(5) 0.0616(18) Uani 1 1 d . . . . .
C32 C -0.0666(3) 0.7930(4) -0.3063(5) 0.0650(19) Uani 1 1 d . . . . .
C33 C -0.0173(3) 0.8054(4) -0.2616(5) 0.077(2) Uani 1 1 d . U . . .
C34 C 0.0373(3) 0.7733(5) -0.2802(6) 0.099(2) Uani 1 1 d D U . . .
H34C H 0.035117 0.734370 -0.332594 0.119 Uiso 0.5 1 calc R . P G 2
H34D H 0.051241 0.749580 -0.218777 0.119 Uiso 0.5 1 calc R . P G 2
H34A H 0.035648 0.718984 -0.295782 0.119 Uiso 0.5 1 calc R . P H 1
H34B H 0.060942 0.781176 -0.222118 0.119 Uiso 0.5 1 calc R . P H 1
C35A C 0.0553(10) 0.8193(13) -0.3706(12) 0.126(6) Uani 0.5 1 d D . P I 1
H35D H 0.035296 0.803767 -0.429765 0.188 Uiso 0.5 1 calc GR . P I 1
H35E H 0.092675 0.810460 -0.381066 0.188 Uiso 0.5 1 calc GR . P I 1
H35F H 0.049463 0.872924 -0.358264 0.188 Uiso 0.5 1 calc GR . P I 1
C35B C 0.0744(9) 0.8369(11) -0.3128(17) 0.126(6) Uani 0.5 1 d D U P I 2
H35A H 0.065531 0.851764 -0.381070 0.188 Uiso 0.5 1 calc GR . P I 2
H35B H 0.110609 0.818977 -0.309387 0.188 Uiso 0.5 1 calc GR . P I 2
H35C H 0.070438 0.880167 -0.268613 0.188 Uiso 0.5 1 calc GR . P I 2
C36 C 0.1540(5) 0.7882(7) -0.0386(9) 0.154(5) Uani 1 1 d . U . . .
H36A H 0.170730 0.776100 -0.101564 0.232 Uiso 1 1 calc GR . . . .
H36B H 0.116592 0.776520 -0.043685 0.232 Uiso 1 1 calc GR . . . .
H36C H 0.170143 0.758323 0.014820 0.232 Uiso 1 1 calc GR . . . .
C37 C 0.1610(4) 0.8696(5) -0.0166(8) 0.106(3) Uani 1 1 d . U . . .
H37A H 0.151246 0.898479 -0.076960 0.128 Uiso 1 1 calc R . . . .
H37B H 0.198635 0.878920 -0.002685 0.128 Uiso 1 1 calc R . . . .
C38 C 0.1296(3) 0.9007(4) 0.0705(7) 0.073(2) Uani 1 1 d . . . . .
C39 C 0.1423(3) 0.9198(5) 0.1703(7) 0.085(3) Uani 1 1 d D . . . .
C40 C 0.0959(3) 0.9457(4) 0.2162(6) 0.071(2) Uani 1 1 d . . . . .
C41 C 0.0840(4) 0.9747(5) 0.3200(6) 0.093(3) Uani 1 1 d D U . . .
H41C H 0.049054 0.998664 0.320725 0.111 Uiso 0.5 1 calc R . P J 2
H41D H 0.110497 1.012268 0.341387 0.111 Uiso 0.5 1 calc R . P J 2
H41A H 0.061732 1.019932 0.312369 0.111 Uiso 0.5 1 calc R . P K 1
H41B H 0.117501 0.991291 0.350978 0.111 Uiso 0.5 1 calc R . P K 1
C42A C 0.0570(8) 0.9215(11) 0.3943(15) 0.103(5) Uani 0.5 1 d D . P L 1
H42D H 0.023905 0.903475 0.365182 0.154 Uiso 0.5 1 calc GR . P L 1
H42E H 0.050096 0.948783 0.455830 0.154 Uiso 0.5 1 calc GR . P L 1
H42F H 0.079929 0.878579 0.408750 0.154 Uiso 0.5 1 calc GR . P L 1
C42B C 0.0855(9) 0.9058(10) 0.3901(16) 0.103(5) Uani 0.5 1 d D U P L 2
H42A H 0.058845 0.869401 0.368630 0.154 Uiso 0.5 1 calc GR . P L 2
H42B H 0.078517 0.922035 0.458075 0.154 Uiso 0.5 1 calc GR . P L 2
H42C H 0.120157 0.882248 0.387998 0.154 Uiso 0.5 1 calc GR . P L 2
N10 N -0.10582(19) 0.9519(3) 0.1817(4) 0.0498(12) Uani 1 1 d . . . . .
N11 N -0.14069(19) 0.9409(3) 0.0997(4) 0.0507(12) Uani 1 1 d . . . . .
N12 N -0.0789(2) 0.8630(3) -0.1729(4) 0.0560(13) Uani 1 1 d . . . . .
N13 N -0.0256(2) 0.8495(3) -0.1787(4) 0.0655(15) Uani 1 1 d . . . . .
N14 N 0.07766(19) 0.9130(3) 0.0577(4) 0.0545(13) Uani 1 1 d . . . . .
N15 N 0.05718(19) 0.9408(3) 0.1465(4) 0.0535(13) Uani 1 1 d . . . . .
N16 N -0.2315(3) 0.9411(4) 0.3071(6) 0.0799(19) Uani 1 1 d . . . . .
N17 N -0.0760(3) 0.7471(4) -0.3957(5) 0.0822(19) Uani 1 1 d . . . . .
N18A N 0.1921(6) 0.9246(15) 0.2275(15) 0.126(4) Uani 0.5 1 d D U P M 1
N18B N 0.1965(5) 0.9049(17) 0.2045(14) 0.126(4) Uani 0.5 1 d D . P M 2
O7 O -0.2220(3) 0.9561(5) 0.3957(5) 0.130(3) Uani 1 1 d . . . . .
O8 O -0.2752(2) 0.9245(4) 0.2733(5) 0.103(2) Uani 1 1 d . . . . .
O9 O -0.1221(3) 0.7424(3) -0.4291(4) 0.106(2) Uani 1 1 d . . . . .
O10 O -0.0387(3) 0.7161(4) -0.4341(5) 0.124(3) Uani 1 1 d . . . . .
O11A O 0.2276(7) 0.8819(14) 0.1962(14) 0.145(3) Uani 0.5 1 d D . P M 1
O11B O 0.2309(7) 0.8848(14) 0.1439(13) 0.145(3) Uani 0.5 1 d D U P M 2
O12A O 0.1933(7) 0.9535(11) 0.3129(14) 0.145(3) Uani 0.5 1 d D . P M 1
O12B O 0.2010(8) 0.9162(11) 0.2966(15) 0.145(3) Uani 0.5 1 d D U P M 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'
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'
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
N1 Ag1 Ag3 76.83(13) . 3_665 ?
N6 Ag1 Ag3 105.75(13) . 3_665 ?
N6 Ag1 N1 177.41(18) . . ?
N3 Ag2 N2 173.7(2) . . ?
N4 Ag3 Ag1 84.99(14) . 3_665 ?
N4 Ag3 N5 172.7(2) . . ?
N5 Ag3 Ag1 102.31(13) . 3_665 ?
C3 C2 C1 111.8(6) . . ?
C4 C3 C2 132.9(5) . . ?
N1 C3 C2 120.4(5) . . ?
N1 C3 C4 106.6(5) . . ?
C3 C4 N7 125.8(6) . . ?
C5 C4 C3 107.7(5) . . ?
C5 C4 N7 126.5(6) . . ?
C4 C5 C6 130.7(6) . . ?
N2 C5 C4 107.6(5) . . ?
N2 C5 C6 121.6(6) . . ?
C7A C6 C5 121.8(10) . . ?
C7B C6 C5 115.0(10) . . ?
C8A C9A C10 99.6(13) . . ?
C8B C9B C10 119.1(15) . . ?
C11 C10 C9A 140.0(10) . . ?
C11 C10 C9B 124.7(9) . . ?
N3 C10 C9A 112.8(10) . . ?
N3 C10 C9B 128.9(10) . . ?
N3 C10 C11 106.3(6) . . ?
C10 C11 C12 108.8(6) . . ?
C10 C11 N8 125.6(8) . . ?
C12 C11 N8 125.6(8) . . ?
C11 C12 C13A 131.4(16) . . ?
C11 C12 C13B 136.9(16) . . ?
N4 C12 C11 106.0(6) . . ?
N4 C12 C13A 122.3(16) . . ?
N4 C12 C13B 116.1(16) . . ?
C14A C13A C12 120(2) . . ?
C14B C13B C12 105.3(18) . . ?
C17 C16 C15 113.9(6) . . ?
C18 C17 C16 132.9(6) . . ?
N5 C17 C16 120.4(6) . . ?
N5 C17 C18 106.7(5) . . ?
C17 C18 C19 108.0(5) . . ?
C17 C18 N9 125.8(6) . . ?
C19 C18 N9 126.2(6) . . ?
C18 C19 C20 132.7(6) . . ?
N6 C19 C18 106.3(5) . . ?
N6 C19 C20 121.0(6) . . ?
C19 C20 C21 113.4(6) . . ?
C3 N1 Ag1 126.9(4) . . ?
C3 N1 N2 109.7(5) . . ?
N2 N1 Ag1 121.3(3) . . ?
C5 N2 Ag2 132.0(4) . . ?
C5 N2 N1 108.4(5) . . ?
N1 N2 Ag2 118.9(3) . . ?
C10 N3 Ag2 131.3(5) . . ?
C10 N3 N4 108.5(5) . . ?
N4 N3 Ag2 119.4(3) . . ?
C12 N4 Ag3 129.0(5) . . ?
C12 N4 N3 110.3(5) . . ?
N3 N4 Ag3 119.6(4) . . ?
C17 N5 Ag3 129.3(4) . . ?
C17 N5 N6 109.4(5) . . ?
N6 N5 Ag3 121.0(3) . . ?
C19 N6 Ag1 131.4(4) . . ?
C19 N6 N5 109.6(5) . . ?
N5 N6 Ag1 117.5(3) . . ?
O1 N7 C4 120.0(6) . . ?
O2 N7 C4 118.8(6) . . ?
O2 N7 O1 121.2(6) . . ?
O3 N8 C11 118.2(9) . . ?
O3 N8 O4 124.0(9) . . ?
O4 N8 C11 117.8(9) . . ?
O5 N9 C18 117.4(7) . . ?
O6 N9 C18 118.4(7) . . ?
O6 N9 O5 124.2(7) . . ?
N10 Ag4 Ag6 92.61(14) . 3_575 ?
N10 Ag4 N15 174.4(2) . . ?
N15 Ag4 Ag6 92.97(14) . 3_575 ?
N11 Ag5 N12 176.1(2) . . ?
N13 Ag6 Ag4 88.05(16) . 3_575 ?
N14 Ag6 Ag4 96.57(14) . 3_575 ?
N14 Ag6 N13 175.4(2) . . ?
C22 C23 C24 113.7(6) . . ?
C25 C24 C23 131.8(6) . . ?
N10 C24 C23 120.0(6) . . ?
N10 C24 C25 108.2(5) . . ?
C24 C25 C26 107.3(5) . . ?
C24 C25 N16 126.5(6) . . ?
C26 C25 N16 126.2(6) . . ?
C25 C26 C27 133.5(6) . . ?
N11 C26 C25 107.1(5) . . ?
N11 C26 C27 119.3(6) . . ?
C26 C27 C28 113.3(6) . . ?
C29 C30 C31 112.0(6) . . ?
C32 C31 C30 133.2(6) . . ?
N12 C31 C30 120.7(6) . . ?
N12 C31 C32 106.2(6) . . ?
C31 C32 N17 126.3(7) . . ?
C33 C32 C31 108.9(6) . . ?
C33 C32 N17 124.8(7) . . ?
C32 C33 C34 133.1(7) . . ?
N13 C33 C32 106.7(6) . . ?
N13 C33 C34 119.7(7) . . ?
C33 C34 C35A 102.5(12) . . ?
C33 C34 C35B 109.8(12) . . ?
C36 C37 C38 116.1(8) . . ?
C39 C38 C37 134.2(8) . . ?
N14 C38 C37 119.0(8) . . ?
N14 C38 C39 106.8(7) . . ?
C38 C39 C40 108.1(6) . . ?
C38 C39 N18A 133.4(11) . . ?
C38 C39 N18B 116.7(11) . . ?
C40 C39 N18A 118.1(11) . . ?
C40 C39 N18B 135.0(11) . . ?
C39 C40 C41 133.5(7) . . ?
N15 C40 C39 106.4(7) . . ?
N15 C40 C41 120.2(7) . . ?
C40 C41 C42A 118.9(11) . . ?
C40 C41 C42B 106.8(11) . . ?
C24 N10 Ag4 131.0(4) . . ?
C24 N10 N11 108.4(5) . . ?
N11 N10 Ag4 120.2(3) . . ?
C26 N11 Ag5 129.5(4) . . ?
C26 N11 N10 109.0(5) . . ?
N10 N11 Ag5 118.9(3) . . ?
C31 N12 Ag5 128.5(5) . . ?
C31 N12 N13 110.3(5) . . ?
N13 N12 Ag5 119.2(4) . . ?
C33 N13 Ag6 131.4(5) . . ?
C33 N13 N12 107.9(6) . . ?
N12 N13 Ag6 120.3(4) . . ?
C38 N14 Ag6 130.7(5) . . ?
C38 N14 N15 109.1(6) . . ?
N15 N14 Ag6 119.8(4) . . ?
C40 N15 Ag4 130.1(5) . . ?
C40 N15 N14 109.6(6) . . ?
N14 N15 Ag4 119.6(4) . . ?
O7 N16 C25 116.9(7) . . ?
O8 N16 C25 118.6(7) . . ?
O8 N16 O7 124.5(7) . . ?
O9 N17 C32 117.9(7) . . ?
O10 N17 C32 118.7(8) . . ?
O10 N17 O9 123.4(7) . . ?
O11A N18A C39 114.1(14) . . ?
O12A N18A C39 120.4(17) . . ?
O12A N18A O11A 123.0(17) . . ?
O11B N18B C39 120.6(16) . . ?
O12B N18B C39 110.2(14) . . ?
O12B N18B O11B 129.2(16) . . ?
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 Ag3 3.0950(7) 3_665 ?
Ag1 N1 2.095(5) . ?
Ag1 N6 2.091(5) . ?
Ag2 N2 2.097(5) . ?
Ag2 N3 2.084(5) . ?
Ag3 N4 2.073(5) . ?
Ag3 N5 2.082(5) . ?
C1 C2 1.526(9) . ?
C2 C3 1.492(8) . ?
C3 C4 1.393(8) . ?
C3 N1 1.333(7) . ?
C4 C5 1.393(8) . ?
C4 N7 1.409(7) . ?
C5 C6 1.478(9) . ?
C5 N2 1.329(7) . ?
C6 C7A 1.467(9) . ?
C6 C7B 1.474(8) . ?
C8A C9A 1.507(10) . ?
C8B C9B 1.506(9) . ?
C9A C10 1.517(11) . ?
C9B C10 1.509(11) . ?
C10 C11 1.390(10) . ?
C10 N3 1.342(7) . ?
C11 C12 1.395(10) . ?
C11 N8 1.431(10) . ?
C12 C13A 1.523(12) . ?
C12 C13B 1.524(12) . ?
C12 N4 1.321(8) . ?
C13A C14A 1.454(17) . ?
C13B C14B 1.454(17) . ?
C15 C16 1.500(11) . ?
C16 C17 1.483(9) . ?
C17 C18 1.396(8) . ?
C17 N5 1.330(7) . ?
C18 C19 1.406(8) . ?
C18 N9 1.431(8) . ?
C19 C20 1.471(8) . ?
C19 N6 1.331(7) . ?
C20 C21 1.509(9) . ?
N1 N2 1.380(6) . ?
N3 N4 1.379(7) . ?
N5 N6 1.379(6) . ?
N7 O1 1.229(7) . ?
N7 O2 1.226(7) . ?
N8 O3 1.194(10) . ?
N8 O4 1.218(10) . ?
N9 O5 1.221(8) . ?
N9 O6 1.210(8) . ?
Ag4 Ag6 3.1172(7) 3_575 ?
Ag4 N10 2.058(5) . ?
Ag4 N15 2.067(5) . ?
Ag5 N11 2.085(5) . ?
Ag5 N12 2.087(5) . ?
Ag6 N13 2.093(5) . ?
Ag6 N14 2.077(5) . ?
C22 C23 1.485(11) . ?
C23 C24 1.502(9) . ?
C24 C25 1.386(9) . ?
C24 N10 1.328(7) . ?
C25 C26 1.402(9) . ?
C25 N16 1.434(8) . ?
C26 C27 1.481(9) . ?
C26 N11 1.332(7) . ?
C27 C28 1.510(10) . ?
C29 C30 1.492(10) . ?
C30 C31 1.507(9) . ?
C31 C32 1.378(9) . ?
C31 N12 1.334(8) . ?
C32 C33 1.376(10) . ?
C32 N17 1.441(9) . ?
C33 C34 1.502(10) . ?
C33 N13 1.356(8) . ?
C34 C35A 1.513(4) . ?
C34 C35B 1.511(4) . ?
C36 C37 1.459(13) . ?
C37 C38 1.506(11) . ?
C38 C39 1.390(11) . ?
C38 N14 1.326(8) . ?
C39 C40 1.394(11) . ?
C39 N18A 1.447(12) . ?
C39 N18B 1.446(12) . ?
C40 C41 1.496(10) . ?
C40 N15 1.327(8) . ?
C41 C42A 1.517(4) . ?
C41 C42B 1.516(4) . ?
N10 N11 1.391(6) . ?
N12 N13 1.358(7) . ?
N14 N15 1.376(7) . ?
N16 O7 1.218(8) . ?
N16 O8 1.209(8) . ?
N17 O9 1.232(8) . ?
N17 O10 1.198(8) . ?
N18A O11A 1.236(8) . ?
N18A O12A 1.235(8) . ?
N18B O11B 1.235(8) . ?
N18B O12B 1.235(8) . ?
