# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_ag3(denpz)3
_database_code_depnum_ccdc_archive 'CCDC 2030821'
loop_
_audit_author_name
_audit_author_address
'Guang Yang'
;Zhengzhou University
China
;
_audit_update_record             
;
2020-09-08 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;
_audit_creation_date             2020-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C21 H30 Ag3 N9 O6)'
_chemical_formula_sum            'C42 H60 Ag6 N18 O12'
_chemical_formula_weight         1656.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   25.0348(10)
_cell_length_b                   17.4283(7)
_cell_length_c                   13.2012(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.0170(10)
_cell_angle_gamma                90
_cell_volume                     5759.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    298.15(10)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.746
_shelx_estimated_absorpt_T_min   0.682
_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_absorpt_special_details   ?
_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_meas      .
_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
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_diffrn_ambient_temperature      298.15(10)
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7222
_reflns_number_total             10151
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.197
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      1.059
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.55524(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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 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) . ?

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) . . ?

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

data_ag3(denpz)3-dbt
_database_code_depnum_ccdc_archive 'CCDC 2030823'
loop_
_audit_author_name
_audit_author_address
'Guang Yang'
;Zhengzhou University
China
;
_audit_update_record             
;
2020-09-08 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;
_audit_creation_date             2020-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C21 H30 Ag3 N9 O6, C12 H8 S'
_chemical_formula_sum            'C33 H38 Ag3 N9 O6 S'
_chemical_formula_weight         1012.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.1758(2)
_cell_length_b                   21.4602(4)
_cell_length_c                   13.1785(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.0406(18)
_cell_angle_gamma                90
_cell_volume                     3669.21(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13179
_cell_measurement_temperature    120(10)
_cell_measurement_theta_max      28.8410
_cell_measurement_theta_min      3.0540
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.699
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_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    1.833
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27145
_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         3.065
_diffrn_ambient_temperature      120(10)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  12.00   1.00   25.00    --   18.94 -37.00 120.00   63
  2  ω     17.00  61.00   1.00   25.00    --   18.94 -99.00-180.00   44
  3  ω    -89.00   2.00   1.00   25.00    --  -19.25 -77.00   0.00   91
  4  ω     13.00  51.00   1.00   25.00    --  -19.25  77.00  30.00   38
  5  ω     32.00  61.00   1.00   25.00    --   18.94 -99.00 -90.00   29
  6  ω     35.00  69.00   1.00   25.00    --   18.94 178.00 -90.00   34
  7  ω    -79.00  -3.00   1.00   25.00    --  -19.25 -57.00-120.00   76
  8  ω    -23.00   2.00   1.00   25.00    --  -19.25 -57.00   0.00   25
  9  ω    -82.00 -52.00   1.00   25.00    --  -19.25 -57.00   0.00   30
 10  ω    -40.00 -11.00   1.00   25.00    --  -19.25 -37.00  30.00   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5532
_reflns_number_total             6466
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.105
_refine_diff_density_min         -1.353
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         6466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0312P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0846
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C6(H6A,H6B), C9(H9A,H9B), C13(H13A,H13B), C16(H16A,H16B),
 C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C24(H24), C25(H25), C26(H26), C30(H30), C31(H31), C32(H32), C33(H33)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.20770(2) 0.84007(2) 0.55915(2) 0.01830(10) Uani 1 1 d . . . . .
Ag2 Ag 0.43309(2) 0.75837(2) 0.60007(2) 0.01771(10) Uani 1 1 d . . . . .
Ag3 Ag 0.18673(2) 0.68461(2) 0.56305(2) 0.01730(9) Uani 1 1 d . . . . .
C1 C 0.2156(3) 0.98844(16) 0.6725(3) 0.0290(10) Uani 1 1 d . . . . .
H1A H 0.158730 1.018483 0.662132 0.043 Uiso 1 1 calc GR . . . .
H1B H 0.263281 0.998603 0.736072 0.043 Uiso 1 1 calc GR . . . .
H1C H 0.188141 0.946355 0.677857 0.043 Uiso 1 1 calc GR . . . .
C2 C 0.2728(3) 0.99135(16) 0.5812(3) 0.0244(9) Uani 1 1 d . . . . .
H2A H 0.224826 0.980050 0.517389 0.029 Uiso 1 1 calc R . . . .
H2B H 0.296562 1.034569 0.573321 0.029 Uiso 1 1 calc R . . . .
C3 C 0.3636(3) 0.94840(15) 0.5946(3) 0.0179(8) Uani 1 1 d . . . . .
C4 C 0.4707(3) 0.95762(15) 0.6198(3) 0.0177(8) Uani 1 1 d . . . . .
C5 C 0.5172(3) 0.89827(16) 0.6259(3) 0.0174(8) Uani 1 1 d . . . . .
C6 C 0.6297(3) 0.88262(17) 0.6505(3) 0.0241(9) Uani 1 1 d . . . . .
H6A H 0.659749 0.903836 0.715465 0.029 Uiso 1 1 calc R . . . .
H6B H 0.663664 0.899864 0.595268 0.029 Uiso 1 1 calc R . . . .
C7 C 0.6554(3) 0.81319(17) 0.6618(3) 0.0259(10) Uani 1 1 d . . . . .
H7A H 0.629421 0.791781 0.596769 0.039 Uiso 1 1 calc GR . . . .
H7B H 0.623016 0.795424 0.716779 0.039 Uiso 1 1 calc GR . . . .
H7C H 0.730316 0.807869 0.679116 0.039 Uiso 1 1 calc GR . . . .
C8 C 0.6635(3) 0.64082(18) 0.7140(3) 0.0306(10) Uani 1 1 d . . . . .
H8A H 0.735026 0.650699 0.708767 0.046 Uiso 1 1 calc GR . . . .
H8B H 0.661495 0.601696 0.751970 0.046 Uiso 1 1 calc GR . . . .
H8C H 0.634829 0.674476 0.750607 0.046 Uiso 1 1 calc GR . . . .
C9 C 0.5996(3) 0.63392(17) 0.6055(3) 0.0215(9) Uani 1 1 d . . . . .
H9A H 0.602017 0.673639 0.567818 0.026 Uiso 1 1 calc R . . . .
H9B H 0.631174 0.601308 0.567945 0.026 Uiso 1 1 calc R . . . .
C10 C 0.4890(3) 0.61712(15) 0.6056(3) 0.0162(8) Uani 1 1 d . . . . .
C11 C 0.4390(3) 0.56007(15) 0.6086(3) 0.0170(8) Uani 1 1 d . . . . .
C12 C 0.3330(3) 0.57249(15) 0.6023(3) 0.0175(8) Uani 1 1 d . . . . .
C13 C 0.2404(3) 0.53150(16) 0.5938(3) 0.0226(9) Uani 1 1 d . . . . .
H13A H 0.185412 0.553858 0.621402 0.027 Uiso 1 1 calc R . . . .
H13B H 0.258398 0.493746 0.636267 0.027 Uiso 1 1 calc R . . . .
C14 C 0.1997(3) 0.51204(18) 0.4827(3) 0.0307(10) Uani 1 1 d . . . . .
H14A H 0.181717 0.549257 0.440300 0.046 Uiso 1 1 calc GR . . . .
H14B H 0.138315 0.485956 0.480642 0.046 Uiso 1 1 calc GR . . . .
H14C H 0.252925 0.488397 0.455901 0.046 Uiso 1 1 calc GR . . . .
C15 C -0.1026(3) 0.63254(18) 0.3836(3) 0.0344(11) Uani 1 1 d . . . . .
H15A H -0.159870 0.657140 0.346290 0.052 Uiso 1 1 calc GR . . . .
H15B H -0.121359 0.588303 0.380267 0.052 Uiso 1 1 calc GR . . . .
H15C H -0.041277 0.638776 0.352091 0.052 Uiso 1 1 calc GR . . . .
C16 C -0.0799(3) 0.65328(16) 0.4953(3) 0.0225(9) Uani 1 1 d . . . . .
H16A H -0.142165 0.647122 0.526691 0.027 Uiso 1 1 calc R . . . .
H16B H -0.024213 0.626981 0.533418 0.027 Uiso 1 1 calc R . . . .
C17 C -0.0477(3) 0.72074(17) 0.5062(3) 0.0180(8) Uani 1 1 d . . . . .
C18 C -0.1033(3) 0.77637(17) 0.4947(3) 0.0184(8) Uani 1 1 d . . . . .
C19 C -0.0325(3) 0.82521(16) 0.5122(3) 0.0181(8) Uani 1 1 d . . . . .
C20 C -0.0458(3) 0.89484(16) 0.5140(3) 0.0252(9) Uani 1 1 d . . . . .
H20A H -0.101098 0.907226 0.456720 0.030 Uiso 1 1 calc R . . . .
H20B H 0.018903 0.914994 0.502600 0.030 Uiso 1 1 calc R . . . .
C21 C -0.0727(3) 0.91829(17) 0.6154(3) 0.0312(10) Uani 1 1 d . . . . .
H21A H -0.083227 0.963494 0.611600 0.047 Uiso 1 1 calc GR . . . .
H21B H -0.016176 0.908509 0.671990 0.047 Uiso 1 1 calc GR . . . .
H21C H -0.135968 0.897918 0.627851 0.047 Uiso 1 1 calc GR . . . .
N1 N 0.3485(2) 0.88687(13) 0.5863(2) 0.0174(7) Uani 1 1 d . . . . .
N2 N 0.4423(2) 0.85624(13) 0.6056(2) 0.0181(7) Uani 1 1 d . . . . .
N3 N 0.4175(2) 0.66184(13) 0.5981(2) 0.0169(7) Uani 1 1 d . . . . .
N4 N 0.3222(2) 0.63425(12) 0.5968(2) 0.0157(7) Uani 1 1 d . . . . .
N5 N 0.0516(2) 0.73583(12) 0.5294(3) 0.0166(7) Uani 1 1 d . . . . .
N6 N 0.0611(2) 0.80012(12) 0.5325(2) 0.0166(7) Uani 1 1 d . . . . .
N7 N 0.5225(2) 1.01562(13) 0.6335(2) 0.0228(7) Uani 1 1 d . . . . .
N8 N 0.4848(2) 0.49972(13) 0.6182(2) 0.0220(7) Uani 1 1 d . . . . .
N9 N -0.2125(2) 0.78212(16) 0.4656(3) 0.0255(8) Uani 1 1 d . . . . .
O1 O 0.4713(2) 1.06405(11) 0.6283(3) 0.0383(8) Uani 1 1 d . . . . .
O2 O 0.61837(19) 1.01595(12) 0.6501(2) 0.0314(7) Uani 1 1 d . . . . .
O3 O 0.57955(19) 0.49622(12) 0.6279(2) 0.0297(7) Uani 1 1 d . . . . .
O4 O 0.4286(2) 0.45350(11) 0.6165(2) 0.0316(7) Uani 1 1 d . . . . .
O5 O -0.2641(2) 0.73388(13) 0.4484(3) 0.0385(8) Uani 1 1 d . . . . .
O6 O -0.25045(19) 0.83509(13) 0.4579(2) 0.0316(7) Uani 1 1 d . . . . .
C22 C 0.2929(3) 0.70618(16) 0.3285(3) 0.0194(8) Uani 1 1 d . . . . .
C23 C 0.3795(3) 0.66763(18) 0.3425(3) 0.0244(9) Uani 1 1 d . . . . .
H23 H 0.372934 0.623585 0.338018 0.029 Uiso 1 1 calc R . . . .
C24 C 0.4752(3) 0.69590(18) 0.3631(3) 0.0253(9) Uani 1 1 d . . . . .
H24 H 0.535465 0.670720 0.373686 0.030 Uiso 1 1 calc R . . . .
C25 C 0.4853(3) 0.76098(18) 0.3687(3) 0.0270(10) Uani 1 1 d . . . . .
H25 H 0.552022 0.779190 0.382755 0.032 Uiso 1 1 calc R . . . .
C26 C 0.3988(3) 0.79894(18) 0.3537(3) 0.0226(9) Uani 1 1 d . . . . .
H26 H 0.406057 0.842960 0.357629 0.027 Uiso 1 1 calc R . . . .
C27 C 0.3009(3) 0.77187(16) 0.3330(3) 0.0182(8) Uani 1 1 d . . . . .
C28 C 0.2000(3) 0.80149(16) 0.3133(3) 0.0165(8) Uani 1 1 d . . . . .
C29 C 0.1197(3) 0.75825(16) 0.2939(3) 0.0201(9) Uani 1 1 d . . . . .
C30 C 0.0162(3) 0.77717(18) 0.2716(3) 0.0249(9) Uani 1 1 d . . . . .
H30 H -0.037977 0.747475 0.259242 0.030 Uiso 1 1 calc R . . . .
C31 C -0.0043(3) 0.84055(19) 0.2681(3) 0.0294(10) Uani 1 1 d . . . . .
H31 H -0.073703 0.854535 0.252764 0.035 Uiso 1 1 calc R . . . .
C32 C 0.0751(3) 0.88396(18) 0.2869(3) 0.0268(9) Uani 1 1 d . . . . .
H32 H 0.058750 0.927110 0.284191 0.032 Uiso 1 1 calc R . . . .
C33 C 0.1778(3) 0.86573(17) 0.3094(3) 0.0232(9) Uani 1 1 d . . . . .
H33 H 0.231463 0.895769 0.321821 0.028 Uiso 1 1 calc R . . . .
S1 S 0.16398(7) 0.68109(4) 0.30164(8) 0.0224(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag3 3.3488(4) . ?
Ag1 N1 2.084(3) . ?
Ag1 N6 2.087(3) . ?
Ag2 N2 2.104(3) . ?
Ag2 N3 2.082(3) . ?
Ag3 N4 2.068(3) . ?
Ag3 N5 2.073(3) . ?
C1 C2 1.529(5) . ?
C2 C3 1.496(5) . ?
C3 C4 1.406(5) . ?
C3 N1 1.337(4) . ?
C4 C5 1.409(5) . ?
C4 N7 1.416(4) . ?
C5 C6 1.499(5) . ?
C5 N2 1.329(4) . ?
C6 C7 1.530(5) . ?
C8 C9 1.535(5) . ?
C9 C10 1.501(5) . ?
C10 C11 1.394(5) . ?
C10 N3 1.336(4) . ?
C11 C12 1.410(5) . ?
C11 N8 1.425(4) . ?
C12 C13 1.493(5) . ?
C12 N4 1.334(4) . ?
C13 C14 1.527(5) . ?
C15 C16 1.517(5) . ?
C16 C17 1.508(5) . ?
C17 C18 1.395(5) . ?
C17 N5 1.331(4) . ?
C18 C19 1.395(5) . ?
C18 N9 1.428(4) . ?
C19 C20 1.505(5) . ?
C19 N6 1.330(4) . ?
C20 C21 1.527(5) . ?
N1 N2 1.384(4) . ?
N3 N4 1.385(4) . ?
N5 N6 1.385(4) . ?
N7 O1 1.235(4) . ?
N7 O2 1.244(4) . ?
N8 O3 1.234(4) . ?
N8 O4 1.236(4) . ?
N9 O5 1.238(4) . ?
N9 O6 1.239(4) . ?
C22 C23 1.395(5) . ?
C22 C27 1.414(5) . ?
C22 S1 1.758(4) . ?
C23 C24 1.384(5) . ?
C24 C25 1.404(5) . ?
C25 C26 1.387(5) . ?
C26 C27 1.398(5) . ?
C27 C28 1.455(5) . ?
C28 C29 1.397(5) . ?
C28 C33 1.408(5) . ?
C29 C30 1.404(5) . ?
C29 S1 1.752(3) . ?
C30 C31 1.386(5) . ?
C31 C32 1.390(5) . ?
C32 C33 1.390(5) . ?

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 123.42(8) . . ?
N1 Ag1 N6 175.42(11) . . ?
N6 Ag1 Ag3 61.10(7) . . ?
N3 Ag2 N2 177.15(11) . . ?
N4 Ag3 Ag1 116.96(7) . . ?
N4 Ag3 N5 179.48(11) . . ?
N5 Ag3 Ag1 62.52(7) . . ?
C3 C2 C1 112.1(3) . . ?
C4 C3 C2 133.6(3) . . ?
N1 C3 C2 119.6(3) . . ?
N1 C3 C4 106.7(3) . . ?
C3 C4 C5 107.1(3) . . ?
C3 C4 N7 126.5(3) . . ?
C5 C4 N7 126.3(3) . . ?
C4 C5 C6 128.2(3) . . ?
N2 C5 C4 107.6(3) . . ?
N2 C5 C6 124.2(3) . . ?
C5 C6 C7 115.7(3) . . ?
C10 C9 C8 113.4(3) . . ?
C11 C10 C9 132.4(3) . . ?
N3 C10 C9 119.9(3) . . ?
N3 C10 C11 107.6(3) . . ?
C10 C11 C12 107.5(3) . . ?
C10 C11 N8 127.3(3) . . ?
C12 C11 N8 125.3(3) . . ?
C11 C12 C13 132.9(3) . . ?
N4 C12 C11 106.6(3) . . ?
N4 C12 C13 120.3(3) . . ?
C12 C13 C14 112.3(3) . . ?
C17 C16 C15 112.2(3) . . ?
C18 C17 C16 132.7(3) . . ?
N5 C17 C16 120.3(3) . . ?
N5 C17 C18 107.1(3) . . ?
C17 C18 N9 126.1(3) . . ?
C19 C18 C17 107.6(3) . . ?
C19 C18 N9 126.3(3) . . ?
C18 C19 C20 132.3(3) . . ?
N6 C19 C18 107.4(3) . . ?
N6 C19 C20 120.3(3) . . ?
C19 C20 C21 112.7(3) . . ?
C3 N1 Ag1 127.3(2) . . ?
C3 N1 N2 109.8(3) . . ?
N2 N1 Ag1 122.8(2) . . ?
C5 N2 Ag2 136.1(2) . . ?
C5 N2 N1 108.8(3) . . ?
N1 N2 Ag2 115.1(2) . . ?
C10 N3 Ag2 130.3(2) . . ?
C10 N3 N4 108.6(3) . . ?
N4 N3 Ag2 120.8(2) . . ?
C12 N4 Ag3 127.6(2) . . ?
C12 N4 N3 109.7(3) . . ?
N3 N4 Ag3 121.7(2) . . ?
C17 N5 Ag3 133.9(2) . . ?
C17 N5 N6 109.2(3) . . ?
N6 N5 Ag3 116.9(2) . . ?
C19 N6 Ag1 131.8(2) . . ?
C19 N6 N5 108.8(3) . . ?
N5 N6 Ag1 119.3(2) . . ?
O1 N7 C4 119.1(3) . . ?
O1 N7 O2 122.2(3) . . ?
O2 N7 C4 118.6(3) . . ?
O3 N8 C11 118.0(3) . . ?
O3 N8 O4 123.0(3) . . ?
O4 N8 C11 118.9(3) . . ?
O5 N9 C18 118.2(3) . . ?
O5 N9 O6 123.5(3) . . ?
O6 N9 C18 118.3(3) . . ?
C23 C22 C27 122.1(3) . . ?
C23 C22 S1 125.7(3) . . ?
C27 C22 S1 112.1(3) . . ?
C24 C23 C22 117.6(3) . . ?
C23 C24 C25 121.4(3) . . ?
C26 C25 C24 120.6(3) . . ?
C25 C26 C27 119.4(4) . . ?
C22 C27 C28 111.6(3) . . ?
C26 C27 C22 118.8(3) . . ?
C26 C27 C28 129.5(3) . . ?
C29 C28 C27 112.4(3) . . ?
C29 C28 C33 119.8(3) . . ?
C33 C28 C27 127.7(3) . . ?
C28 C29 C30 121.5(3) . . ?
C28 C29 S1 112.5(3) . . ?
C30 C29 S1 125.9(3) . . ?
C31 C30 C29 117.9(4) . . ?
C30 C31 C32 121.0(4) . . ?
C33 C32 C31 121.6(4) . . ?
C32 C33 C28 118.2(4) . . ?
C29 S1 C22 91.28(17) . . ?

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

data_cu3(denpz)3-dmdbt
_database_code_depnum_ccdc_archive 'CCDC 2030826'
loop_
_audit_author_name
_audit_author_address
'Guang Yang'
;Zhengzhou University
China
;
_audit_update_record             
;
2020-09-08 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;
_audit_creation_date             2020-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C21 H30 Cu3 N9 O6, C14 H12 S'
_chemical_formula_sum            'C35 H42 Cu3 N9 O6 S'
_chemical_formula_weight         907.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.8398(6)
_cell_length_b                   21.8537(10)
_cell_length_c                   14.0702(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.4970(10)
_cell_angle_gamma                90
_cell_volume                     3904.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    298.15(10)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.819
_shelx_estimated_absorpt_T_min   0.724
_exptl_absorpt_coefficient_mu    1.728
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6326
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0704 before and 0.0433 after correction.
The Ratio of minimum to maximum transmission is 0.8484.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_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    1.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            61638
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.211
_diffrn_ambient_temperature      298.15(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5489
_reflns_number_total             6899
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         6899
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.086
_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)+(0.0421P)²+3.1541P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0926
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, 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
 N8A-C5 \\sim N8B-C5
 with sigma of 0.001
 C15A-C14 \\sim C15B-C14
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(N8A) \\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(O4A) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(O3A) \\sim Ueq, Uanis(O3B) \\sim Ueq, Uanis(O4B) \\sim Ueq, Uanis(O4A)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O5) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.002
Uanis(C15A) \\sim Ueq, Uanis(C15B) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O4A) = Uanis(O4B)
Uanis(O3A) = Uanis(O3B)
Uanis(N8B) = Uanis(N8A)
Uanis(C15A) = Uanis(C15B)
4. Others
 Fixed Sof: H14C(0.5) H14D(0.5) H14A(0.5) H14B(0.5) C15A(0.5) H15D(0.5)
 H15E(0.5) H15F(0.5) C15B(0.5) H15A(0.5) H15B(0.5) H15C(0.5) N8A(0.5) N8B(0.5)
 O3A(0.5) O3B(0.5) O4A(0.5) O4B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C14(H14C,H14D), C14(H14A,H14B), C16(H16A,
 H16B), C18(H18A,H18B), C20(H20A,H20B)
5.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C25(H25), C26(H26), C31(H31), C32(H32), C33(H33)
5.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C15A(H15D,H15E,H15F), C15B(H15A,
 H15B,H15C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8574(3) 0.08536(14) 0.5900(2) 0.0549(8) Uani 1 1 d . . . . .
C2 C 0.9643(3) 0.08490(15) 0.6234(2) 0.0627(9) Uani 1 1 d . . . . .
C3 C 0.9961(2) 0.14510(16) 0.6457(2) 0.0603(8) Uani 1 1 d . . . . .
C4 C 0.9428(3) 0.39398(17) 0.6339(3) 0.0726(10) Uani 1 1 d . . . . .
C5 C 0.8892(4) 0.44803(16) 0.6118(3) 0.0811(12) Uani 1 1 d D . . . .
C6 C 0.7850(3) 0.43333(15) 0.5800(2) 0.0693(10) Uani 1 1 d . . . . .
C7 C 0.4469(2) 0.28382(17) 0.4708(2) 0.0562(8) Uani 1 1 d . . . . .
C8 C 0.3973(2) 0.22754(18) 0.4548(2) 0.0593(9) Uani 1 1 d . . . . .
C9 C 0.4716(2) 0.18201(15) 0.4809(2) 0.0524(8) Uani 1 1 d . . . . .
C10 C 0.7795(3) 0.03559(16) 0.5632(3) 0.0822(12) Uani 1 1 d . . . . .
H10A H 0.812244 0.003277 0.530723 0.099 Uiso 1 1 calc R . . . .
H10B H 0.720768 0.051529 0.518868 0.099 Uiso 1 1 calc R . . . .
C11 C 0.7391(4) 0.0094(2) 0.6502(4) 0.1204(19) Uani 1 1 d . . . . .
H11A H 0.690843 -0.023355 0.630561 0.181 Uiso 1 1 calc GR . . . .
H11B H 0.703718 0.040795 0.680787 0.181 Uiso 1 1 calc GR . . . .
H11C H 0.797227 -0.006032 0.694615 0.181 Uiso 1 1 calc GR . . . .
C12 C 1.1004(3) 0.1727(2) 0.6914(3) 0.0816(11) Uani 1 1 d . . . . .
H12A H 1.087230 0.210607 0.723365 0.098 Uiso 1 1 calc R . . . .
H12B H 1.135244 0.144730 0.739455 0.098 Uiso 1 1 calc R . . . .
C13 C 1.1705(4) 0.1849(3) 0.6185(4) 0.137(2) Uani 1 1 d . . . . .
H13A H 1.141065 0.217165 0.576537 0.205 Uiso 1 1 calc GR . . . .
H13B H 1.177009 0.148539 0.581643 0.205 Uiso 1 1 calc GR . . . .
H13C H 1.238765 0.197047 0.650227 0.205 Uiso 1 1 calc GR . . . .
C14 C 1.0564(4) 0.3798(2) 0.6750(3) 0.1070(16) Uani 1 1 d D . . . .
H14C H 1.088309 0.416123 0.706485 0.128 Uiso 0.5 1 calc R . P A 2
H14D H 1.057250 0.348069 0.723360 0.128 Uiso 0.5 1 calc R . P A 2
H14A H 1.078918 0.406535 0.729189 0.128 Uiso 0.5 1 calc R . P B 1
H14B H 1.061599 0.337867 0.697868 0.128 Uiso 0.5 1 calc R . P B 1
C15A C 1.1252(13) 0.3884(7) 0.6015(11) 0.137(4) Uani 0.5 1 d D U P C 1
H15D H 1.112606 0.356388 0.554535 0.205 Uiso 0.5 1 calc GR . P C 1
H15E H 1.197495 0.387159 0.631249 0.205 Uiso 0.5 1 calc GR . P C 1
H15F H 1.110654 0.427324 0.570763 0.205 Uiso 0.5 1 calc GR . P C 1
C15B C 1.1200(13) 0.3595(7) 0.6018(11) 0.137(4) Uani 0.5 1 d D U P C 2
H15A H 1.091600 0.322023 0.573196 0.205 Uiso 0.5 1 calc GR . P C 2
H15B H 1.191398 0.352869 0.631438 0.205 Uiso 0.5 1 calc GR . P C 2
H15C H 1.118551 0.390327 0.553013 0.205 Uiso 0.5 1 calc GR . P C 2
C16 C 0.6899(4) 0.47093(19) 0.5460(3) 0.1018(15) Uani 1 1 d . . . . .
H16A H 0.628287 0.449570 0.561406 0.122 Uiso 1 1 calc R . . . .
H16B H 0.695279 0.509300 0.581030 0.122 Uiso 1 1 calc R . . . .
C17 C 0.6738(5) 0.4845(3) 0.4419(4) 0.135(2) Uani 1 1 d . . . . .
H17A H 0.666153 0.446896 0.406352 0.202 Uiso 1 1 calc GR . . . .
H17B H 0.733406 0.506665 0.425990 0.202 Uiso 1 1 calc GR . . . .
H17C H 0.611352 0.508790 0.425909 0.202 Uiso 1 1 calc GR . . . .
C18 C 0.4089(3) 0.34852(19) 0.4543(3) 0.0759(11) Uani 1 1 d . . . . .
H18A H 0.453369 0.375415 0.497706 0.091 Uiso 1 1 calc R . . . .
H18B H 0.337799 0.351596 0.469392 0.091 Uiso 1 1 calc R . . . .
C19 C 0.4098(4) 0.3698(2) 0.3523(3) 0.1010(15) Uani 1 1 d . . . . .
H19A H 0.364369 0.344040 0.309022 0.152 Uiso 1 1 calc GR . . . .
H19B H 0.480188 0.367517 0.337200 0.152 Uiso 1 1 calc GR . . . .
H19C H 0.385280 0.411286 0.345739 0.152 Uiso 1 1 calc GR . . . .
C20 C 0.4651(3) 0.11422(17) 0.4831(3) 0.0700(10) Uani 1 1 d . . . . .
H20A H 0.532932 0.097407 0.474241 0.084 Uiso 1 1 calc R . . . .
H20B H 0.413903 0.100708 0.429586 0.084 Uiso 1 1 calc R . . . .
C21 C 0.4349(4) 0.0888(2) 0.5746(3) 0.1099(16) Uani 1 1 d . . . . .
H21A H 0.433864 0.044965 0.571526 0.165 Uiso 1 1 calc GR . . . .
H21B H 0.366201 0.103556 0.582475 0.165 Uiso 1 1 calc GR . . . .
H21C H 0.485177 0.101833 0.628120 0.165 Uiso 1 1 calc GR . . . .
Cu1 Cu 0.69540(3) 0.17875(2) 0.55239(3) 0.04645(11) Uani 1 1 d . . . . .
Cu2 Cu 0.89300(3) 0.26425(2) 0.62228(3) 0.05290(12) Uani 1 1 d . . . . .
Cu3 Cu 0.66233(3) 0.32216(2) 0.54581(3) 0.05171(12) Uani 1 1 d . . . . .
N1 N 0.82625(18) 0.14361(10) 0.58986(17) 0.0459(6) Uani 1 1 d . . . . .
N2 N 0.91173(18) 0.18011(11) 0.62420(18) 0.0486(6) Uani 1 1 d . . . . .
N3 N 0.8751(2) 0.34839(11) 0.61410(18) 0.0550(6) Uani 1 1 d . . . . .
N4 N 0.7767(2) 0.37265(11) 0.58108(18) 0.0528(6) Uani 1 1 d . . . . .
N5 N 0.54710(18) 0.27272(12) 0.50603(17) 0.0491(6) Uani 1 1 d . . . . .
N6 N 0.56200(18) 0.21002(11) 0.51193(16) 0.0467(6) Uani 1 1 d . . . . .
N7 N 1.0299(3) 0.03207(18) 0.6330(3) 0.0947(11) Uani 1 1 d . . . . .
N8A N 0.9069(7) 0.5139(2) 0.6261(8) 0.0784(19) Uani 0.5 1 d D U P D 1
N8B N 0.9554(6) 0.5030(3) 0.6184(8) 0.0784(19) Uani 0.5 1 d D . P D 2
N9 N 0.2891(2) 0.2164(2) 0.4150(2) 0.0852(10) Uani 1 1 d . . . . .
O1 O 0.9881(3) -0.01780(16) 0.6152(3) 0.1401(15) Uani 1 1 d . . . . .
O2 O 1.1247(3) 0.03846(17) 0.6571(3) 0.1306(14) Uani 1 1 d . . . . .
O3A O 1.0012(8) 0.5198(5) 0.6585(8) 0.119(2) Uani 0.5 1 d . U P D 1
O3B O 1.0504(7) 0.5071(5) 0.6327(8) 0.119(2) Uani 0.5 1 d . U P D 2
O4A O 0.8413(6) 0.5531(5) 0.6093(9) 0.106(2) Uani 0.5 1 d . U P D 1
O4B O 0.9000(7) 0.5505(5) 0.6057(9) 0.106(2) Uani 0.5 1 d . U P D 2
O5 O 0.2344(3) 0.26206(18) 0.3978(3) 0.1184(11) Uani 1 1 d . U . . .
O6 O 0.2577(2) 0.1648(2) 0.4015(3) 0.1199(13) Uani 1 1 d . . . . .
C22 C 0.7774(3) 0.26077(15) 0.8259(2) 0.0539(8) Uani 1 1 d . . . . .
C23 C 0.8639(3) 0.2215(2) 0.8539(2) 0.0723(10) Uani 1 1 d . . . . .
C24 C 0.9592(3) 0.2505(3) 0.8846(3) 0.0873(13) Uani 1 1 d . . . . .
H24 H 1.018757 0.226734 0.903679 0.105 Uiso 1 1 calc R . . . .
C25 C 0.9684(4) 0.3132(3) 0.8876(3) 0.0989(16) Uani 1 1 d . . . . .
H25 H 1.034289 0.330429 0.907350 0.119 Uiso 1 1 calc R . . . .
C26 C 0.8855(3) 0.3504(2) 0.8629(3) 0.0789(11) Uani 1 1 d . . . . .
H26 H 0.893377 0.392628 0.866824 0.095 Uiso 1 1 calc R . . . .
C27 C 0.7870(3) 0.32408(16) 0.8312(2) 0.0573(8) Uani 1 1 d . . . . .
C28 C 0.6901(3) 0.35466(15) 0.7995(2) 0.0582(8) Uani 1 1 d . . . . .
C29 C 0.6090(2) 0.31393(15) 0.7702(2) 0.0540(8) Uani 1 1 d . . . . .
C30 C 0.5045(3) 0.3323(2) 0.7359(2) 0.0726(10) Uani 1 1 d . . . . .
C31 C 0.4868(4) 0.3929(3) 0.7320(3) 0.0957(14) Uani 1 1 d . . . . .
H31 H 0.419001 0.406639 0.709767 0.115 Uiso 1 1 calc R . . . .
C32 C 0.5641(5) 0.4357(2) 0.7593(3) 0.0935(14) Uani 1 1 d . . . . .
H32 H 0.547173 0.477033 0.754451 0.112 Uiso 1 1 calc R . . . .
C33 C 0.6660(4) 0.41851(19) 0.7935(3) 0.0822(12) Uani 1 1 d . . . . .
H33 H 0.717691 0.447686 0.812290 0.099 Uiso 1 1 calc R . . . .
C34 C 0.8501(4) 0.1545(2) 0.8493(3) 0.0967(14) Uani 1 1 d . . . . .
H34A H 0.808952 0.141674 0.897410 0.145 Uiso 1 1 calc GR . . . .
H34B H 0.917771 0.134971 0.860509 0.145 Uiso 1 1 calc GR . . . .
H34C H 0.814504 0.143175 0.786877 0.145 Uiso 1 1 calc GR . . . .
C35 C 0.4189(3) 0.2859(2) 0.7067(3) 0.0928(14) Uani 1 1 d . . . . .
H35A H 0.443080 0.256239 0.664677 0.139 Uiso 1 1 calc GR . . . .
H35B H 0.357617 0.306259 0.673855 0.139 Uiso 1 1 calc GR . . . .
H35C H 0.401389 0.265815 0.762867 0.139 Uiso 1 1 calc GR . . . .
S1 S 0.64936(7) 0.23804(4) 0.78026(6) 0.0586(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.383(5) . ?
C1 C10 1.488(5) . ?
C1 N1 1.334(4) . ?
C2 C3 1.400(5) . ?
C2 N7 1.424(4) . ?
C3 C12 1.521(5) . ?
C3 N2 1.325(4) . ?
C4 C5 1.379(6) . ?
C4 C14 1.519(6) . ?
C4 N3 1.325(4) . ?
C5 C6 1.384(6) . ?
C5 N8A 1.466(5) . ?
C5 N8B 1.466(5) . ?
C6 C16 1.492(6) . ?
C6 N4 1.331(4) . ?
C7 C8 1.388(5) . ?
C7 C18 1.502(5) . ?
C7 N5 1.331(4) . ?
C8 C9 1.390(4) . ?
C8 N9 1.439(4) . ?
C9 C20 1.484(5) . ?
C9 N6 1.328(4) . ?
C10 C11 1.511(6) . ?
C12 C13 1.485(6) . ?
C14 C15A 1.469(8) . ?
C14 C15B 1.476(8) . ?
C16 C17 1.478(6) . ?
C18 C19 1.511(5) . ?
C20 C21 1.504(5) . ?
Cu1 N1 1.852(2) . ?
Cu1 N6 1.854(2) . ?
Cu2 N2 1.854(2) . ?
Cu2 N3 1.854(3) . ?
Cu3 N4 1.845(3) . ?
Cu3 N5 1.851(3) . ?
N1 N2 1.385(3) . ?
N3 N4 1.386(4) . ?
N5 N6 1.384(3) . ?
N7 O1 1.224(5) . ?
N7 O2 1.223(5) . ?
N8A O3A 1.235(13) . ?
N8A O4A 1.202(12) . ?
N8B O3B 1.210(11) . ?
N8B O4B 1.256(13) . ?
N9 O5 1.224(5) . ?
N9 O6 1.203(5) . ?
C22 C23 1.413(5) . ?
C22 C27 1.390(4) . ?
C22 S1 1.746(3) . ?
C23 C24 1.389(6) . ?
C23 C34 1.476(6) . ?
C24 C25 1.375(6) . ?
C25 C26 1.343(6) . ?
C26 C27 1.401(5) . ?
C27 C28 1.425(5) . ?
C28 C29 1.385(4) . ?
C28 C33 1.429(5) . ?
C29 C30 1.415(5) . ?
C29 S1 1.737(3) . ?
C30 C31 1.344(6) . ?
C30 C35 1.507(6) . ?
C31 C32 1.375(7) . ?
C32 C33 1.378(6) . ?

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
C2 C1 C10 132.6(3) . . ?
N1 C1 C2 106.8(3) . . ?
N1 C1 C10 120.5(3) . . ?
C1 C2 C3 108.2(3) . . ?
C1 C2 N7 125.6(4) . . ?
C3 C2 N7 126.3(4) . . ?
C2 C3 C12 132.6(3) . . ?
N2 C3 C2 106.8(3) . . ?
N2 C3 C12 120.5(3) . . ?
C5 C4 C14 132.8(4) . . ?
N3 C4 C5 107.8(4) . . ?
N3 C4 C14 119.3(4) . . ?
C4 C5 C6 107.5(3) . . ?
C4 C5 N8A 138.3(5) . . ?
C4 C5 N8B 115.0(5) . . ?
C6 C5 N8A 113.3(5) . . ?
C6 C5 N8B 137.2(5) . . ?
C5 C6 C16 133.1(4) . . ?
N4 C6 C5 107.7(3) . . ?
N4 C6 C16 119.3(4) . . ?
C8 C7 C18 132.7(3) . . ?
N5 C7 C8 107.1(3) . . ?
N5 C7 C18 120.2(3) . . ?
C7 C8 C9 108.1(3) . . ?
C7 C8 N9 127.3(3) . . ?
C9 C8 N9 124.6(4) . . ?
C8 C9 C20 133.0(3) . . ?
N6 C9 C8 106.8(3) . . ?
N6 C9 C20 120.1(3) . . ?
C1 C10 C11 111.7(3) . . ?
C13 C12 C3 111.4(4) . . ?
C15A C14 C4 110.5(9) . . ?
C15B C14 C4 113.3(9) . . ?
C17 C16 C6 114.6(4) . . ?
C7 C18 C19 112.9(3) . . ?
C9 C20 C21 114.1(3) . . ?
N1 Cu1 N6 176.98(11) . . ?
N2 Cu2 N3 177.20(12) . . ?
N4 Cu3 N5 177.93(11) . . ?
C1 N1 Cu1 130.9(2) . . ?
C1 N1 N2 109.1(2) . . ?
N2 N1 Cu1 119.97(17) . . ?
C3 N2 Cu2 132.5(2) . . ?
C3 N2 N1 109.1(2) . . ?
N1 N2 Cu2 118.15(17) . . ?
C4 N3 Cu2 131.4(3) . . ?
C4 N3 N4 108.7(3) . . ?
N4 N3 Cu2 119.90(18) . . ?
C6 N4 Cu3 130.9(3) . . ?
C6 N4 N3 108.3(3) . . ?
N3 N4 Cu3 120.76(18) . . ?
C7 N5 Cu3 133.8(2) . . ?
C7 N5 N6 108.7(3) . . ?
N6 N5 Cu3 117.55(17) . . ?
C9 N6 Cu1 130.9(2) . . ?
C9 N6 N5 109.3(2) . . ?
N5 N6 Cu1 119.77(18) . . ?
O1 N7 C2 117.9(4) . . ?
O2 N7 C2 119.0(4) . . ?
O2 N7 O1 123.1(4) . . ?
O3A N8A C5 106.1(7) . . ?
O4A N8A C5 125.7(8) . . ?
O4A N8A O3A 128.2(8) . . ?
O3B N8B C5 129.2(8) . . ?
O3B N8B O4B 119.8(7) . . ?
O4B N8B C5 111.0(7) . . ?
O5 N9 C8 115.6(4) . . ?
O6 N9 C8 120.1(4) . . ?
O6 N9 O5 124.3(4) . . ?
C23 C22 S1 126.0(3) . . ?
C27 C22 C23 122.0(3) . . ?
C27 C22 S1 112.0(3) . . ?
C22 C23 C34 120.4(4) . . ?
C24 C23 C22 115.5(4) . . ?
C24 C23 C34 124.1(4) . . ?
C25 C24 C23 122.1(4) . . ?
C26 C25 C24 122.2(4) . . ?
C25 C26 C27 118.6(4) . . ?
C22 C27 C26 119.6(4) . . ?
C22 C27 C28 112.5(3) . . ?
C26 C27 C28 127.8(4) . . ?
C27 C28 C33 130.4(3) . . ?
C29 C28 C27 112.0(3) . . ?
C29 C28 C33 117.6(4) . . ?
C28 C29 C30 123.5(3) . . ?
C28 C29 S1 112.8(3) . . ?
C30 C29 S1 123.7(3) . . ?
C29 C30 C35 121.2(4) . . ?
C31 C30 C29 116.1(4) . . ?
C31 C30 C35 122.6(4) . . ?
C30 C31 C32 123.2(5) . . ?
C31 C32 C33 121.4(4) . . ?
C32 C33 C28 118.2(4) . . ?
C29 S1 C22 90.66(16) . . ?

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

data_cu3(denpz)3-dbt
_database_code_depnum_ccdc_archive 'CCDC 2030825'
loop_
_audit_author_name
_audit_author_address
'Guang Yang'
;Zhengzhou University
China
;
_audit_update_record             
;
2020-09-08 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;
_audit_creation_date             2020-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H30 Cu3 N9 O6, C12 H8 S'
_chemical_formula_sum            'C33 H38 Cu3 N9 O6 S'
_chemical_formula_weight         879.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.8446(18)
_cell_length_b                   21.390(3)
_cell_length_c                   13.7791(19)
_cell_angle_alpha                90
_cell_angle_beta                 99.202(4)
_cell_angle_gamma                90
_cell_volume                     3737.0(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    298.15(10)
_cell_measurement_theta_max      23.86
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.756
_shelx_estimated_absorpt_T_min   0.491
_exptl_absorpt_coefficient_mu    1.803
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1233 before and 0.0515 after correction.
The Ratio of minimum to maximum transmission is 0.7308.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.164
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            45165
_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         2.227
_diffrn_ambient_temperature      298.15(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4485
_reflns_number_total             6597
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6597
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0729P)²+3.5119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1500
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C20, C21
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 C15, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C32, C33
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
C32 \\sim C33: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
Uanis(C29) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C25) \\sim Ueq,
Uanis(C24) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
4.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C11(H11A,H11B), C13(H13A,H13B), C18(H18A,H18B),
 C20(H20A,H20B)
4.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C25(H25), C26(H26), C23(H23), C29(H29), C30(H30), C31(H31), C32(H32)
4.c Fitted hexagon refined as free rotating group:
 C24(C25,C26,C27,C22,C23), C28(C29,C30,C31,C32,C33)
4.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C),
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.91255(4) 0.23951(3) 0.11738(4) 0.0737(2) Uani 1 1 d . . . . .
Cu2 Cu 0.71728(4) 0.32952(3) 0.05048(4) 0.0674(2) Uani 1 1 d . . . . .
Cu3 Cu 0.67988(5) 0.18357(3) 0.03228(4) 0.0745(2) Uani 1 1 d . . . . .
O1 O 1.1526(4) 0.4671(3) 0.1720(4) 0.160(2) Uani 1 1 d . . . . .
O2 O 1.0190(5) 0.5279(3) 0.1270(5) 0.163(2) Uani 1 1 d . . . . .
O3 O 0.2782(4) 0.3507(3) -0.1010(4) 0.148(2) Uani 1 1 d . . . . .
O4 O 0.2524(4) 0.2512(3) -0.1143(6) 0.213(4) Uani 1 1 d . . . . .
O5 O 0.8817(7) -0.0541(3) 0.0958(5) 0.199(4) Uani 1 1 d . . . . .
O6 O 1.0368(7) -0.0175(3) 0.1426(5) 0.193(3) Uani 1 1 d . . . . .
N1 N 0.9353(3) 0.32545(18) 0.1210(3) 0.0689(10) Uani 1 1 d . . . . .
N2 N 0.8506(3) 0.36380(18) 0.0885(3) 0.0679(10) Uani 1 1 d . . . . .
N3 N 0.5821(3) 0.30002(19) 0.0074(2) 0.0640(9) Uani 1 1 d . . . . .
N4 N 0.5653(3) 0.2362(2) -0.0025(3) 0.0722(10) Uani 1 1 d . . . . .
N5 N 0.7936(3) 0.13066(19) 0.0693(3) 0.0764(11) Uani 1 1 d . . . . .
N6 N 0.8907(3) 0.1538(2) 0.1096(3) 0.0776(11) Uani 1 1 d . . . . .
N7 N 1.0589(5) 0.4759(3) 0.1450(4) 0.1186(19) Uani 1 1 d . . . . .
N8 N 0.3090(4) 0.2959(4) -0.0913(5) 0.126(2) Uani 1 1 d . . . . .
N9 N 0.9434(8) -0.0107(3) 0.1143(5) 0.151(3) Uani 1 1 d . . . . .
C1 C 1.0212(4) 0.3597(3) 0.1465(4) 0.0807(14) Uani 1 1 d . . . . .
C2 C 0.9914(4) 0.4224(3) 0.1279(4) 0.0850(15) Uani 1 1 d . . . . .
C3 C 0.8828(4) 0.4234(2) 0.0935(4) 0.0796(14) Uani 1 1 d . . . . .
C4 C 1.1948(6) 0.3193(4) 0.1173(6) 0.151(3) Uani 1 1 d . U . . .
H4A H 1.164156 0.288247 0.070971 0.227 Uiso 1 1 calc GR . . . .
H4B H 1.261924 0.304728 0.150322 0.227 Uiso 1 1 calc GR . . . .
H4C H 1.204317 0.357450 0.083117 0.227 Uiso 1 1 calc GR . . . .
C5 C 1.1246(4) 0.3305(3) 0.1896(5) 0.1041(19) Uani 1 1 d . . . . .
H5A H 1.160171 0.357687 0.240830 0.125 Uiso 1 1 calc R . . . .
H5B H 1.110958 0.291078 0.219987 0.125 Uiso 1 1 calc R . . . .
C6 C 0.8048(5) 0.4746(3) 0.0701(5) 0.112(2) Uani 1 1 d . . . . .
H6A H 0.754399 0.463188 0.012728 0.134 Uiso 1 1 calc R . . . .
H6B H 0.840903 0.512229 0.054528 0.134 Uiso 1 1 calc R . . . .
C7 C 0.7470(6) 0.4876(3) 0.1547(6) 0.128(2) Uani 1 1 d . . . . .
H7A H 0.701376 0.523014 0.139283 0.192 Uiso 1 1 calc GR . . . .
H7B H 0.796997 0.496442 0.212702 0.192 Uiso 1 1 calc GR . . . .
H7C H 0.705740 0.451755 0.166231 0.192 Uiso 1 1 calc GR . . . .
C8 C 0.4925(4) 0.3309(3) -0.0207(3) 0.0728(13) Uani 1 1 d . . . . .
C9 C 0.4149(4) 0.2851(3) -0.0505(4) 0.0868(16) Uani 1 1 d . . . . .
C10 C 0.4623(4) 0.2272(3) -0.0375(4) 0.0892(17) Uani 1 1 d . . . . .
C11 C 0.4875(4) 0.3988(3) -0.0139(4) 0.0894(16) Uani 1 1 d . . . . .
H11A H 0.441080 0.414739 -0.070970 0.107 Uiso 1 1 calc R . . . .
H11B H 0.557263 0.415918 -0.014863 0.107 Uiso 1 1 calc R . . . .
C12 C 0.4481(5) 0.4211(3) 0.0785(5) 0.115(2) Uani 1 1 d . . . . .
H12A H 0.449364 0.465932 0.080657 0.172 Uiso 1 1 calc GR . . . .
H12B H 0.492882 0.404760 0.135341 0.172 Uiso 1 1 calc GR . . . .
H12C H 0.377278 0.406609 0.077863 0.172 Uiso 1 1 calc GR . . . .
C13 C 0.4188(6) 0.1593(3) -0.0509(6) 0.127(2) Uani 1 1 d . . . . .
H13A H 0.464701 0.131779 -0.007317 0.152 Uiso 1 1 calc R . . . .
H13B H 0.349591 0.157938 -0.031291 0.152 Uiso 1 1 calc R . . . .
C14 C 0.4103(6) 0.1355(4) -0.1516(6) 0.148(3) Uani 1 1 d . . . . .
H14A H 0.366758 0.163012 -0.195674 0.221 Uiso 1 1 calc GR . . . .
H14B H 0.379417 0.094490 -0.155137 0.221 Uiso 1 1 calc GR . . . .
H14C H 0.479312 0.133249 -0.169816 0.221 Uiso 1 1 calc GR . . . .
C15 C 0.7986(6) 0.0685(3) 0.0669(4) 0.0973(18) Uani 1 1 d . U . . .
C16 C 0.9022(6) 0.0515(3) 0.1048(4) 0.1026(19) Uani 1 1 d . . . . .
C17 C 0.9567(5) 0.1067(3) 0.1324(4) 0.0974(17) Uani 1 1 d . . . . .
C18 C 0.6991(7) 0.0306(4) 0.0325(6) 0.146(3) Uani 1 1 d . U . . .
H18A H 0.705956 -0.010085 0.064097 0.176 Uiso 1 1 calc R . . . .
H18B H 0.639317 0.051629 0.052860 0.176 Uiso 1 1 calc R . . . .
C19 C 0.6788(7) 0.0219(4) -0.0727(7) 0.175(4) Uani 1 1 d . . . . .
H19A H 0.673804 0.061998 -0.104503 0.263 Uiso 1 1 calc GR . . . .
H19B H 0.613680 -0.000337 -0.090672 0.263 Uiso 1 1 calc GR . . . .
H19C H 0.735328 -0.001553 -0.092794 0.263 Uiso 1 1 calc GR . . . .
C20 C 1.0685(6) 0.1201(4) 0.1863(5) 0.132(3) Uani 1 1 d . U . . .
H20A H 1.066254 0.156141 0.228635 0.158 Uiso 1 1 calc R . . . .
H20B H 1.092586 0.084650 0.227711 0.158 Uiso 1 1 calc R . . . .
C21 C 1.1427(7) 0.1318(5) 0.1218(7) 0.190(4) Uani 1 1 d . U . . .
H21A H 1.139655 0.098586 0.074620 0.286 Uiso 1 1 calc GR . . . .
H21B H 1.212362 0.134098 0.159139 0.286 Uiso 1 1 calc GR . . . .
H21C H 1.125899 0.170729 0.088110 0.286 Uiso 1 1 calc GR . . . .
S1 S 0.66747(13) 0.19885(9) -0.22701(12) 0.1031(5) Uani 1 1 d . . . . .
C24 C 0.9774(3) 0.2039(2) -0.1187(3) 0.128(2) Uani 1 1 d . U . . .
H24 H 1.034308 0.177141 -0.100609 0.153 Uiso 1 1 calc R . . . .
C25 C 0.9917(2) 0.2682(2) -0.1111(3) 0.128(2) Uani 1 1 d G U . . .
H25 H 1.058134 0.284522 -0.088010 0.154 Uiso 1 1 calc R . . . .
C26 C 0.9066(3) 0.30816(16) -0.1381(3) 0.111(2) Uani 1 1 d G U . . .
H26 H 0.916171 0.351201 -0.133040 0.133 Uiso 1 1 calc R . . . .
C27 C 0.8073(3) 0.28377(16) -0.1726(2) 0.0781(14) Uani 1 1 d G . . . .
C22 C 0.7930(3) 0.21944(18) -0.1802(2) 0.0802(14) Uani 1 1 d G . . . .
C23 C 0.8781(4) 0.17949(14) -0.1532(3) 0.1053(19) Uani 1 1 d G U . . .
H23 H 0.868516 0.136441 -0.158239 0.126 Uiso 1 1 calc R . . . .
C28 C 0.7114(3) 0.3176(2) -0.2046(3) 0.0860(16) Uani 1 1 d . . . . .
C29 C 0.6932(4) 0.3817(2) -0.2072(3) 0.121(2) Uani 1 1 d G U . . .
H29 H 0.748367 0.409198 -0.186679 0.145 Uiso 1 1 calc R . . . .
C30 C 0.5925(4) 0.40457(18) -0.2404(3) 0.143(3) Uani 1 1 d G U . . .
H30 H 0.580366 0.447446 -0.242131 0.172 Uiso 1 1 calc R . . . .
C31 C 0.5101(3) 0.3634(3) -0.2710(3) 0.130(2) Uani 1 1 d G U . . .
H31 H 0.442746 0.378738 -0.293240 0.156 Uiso 1 1 calc R . . . .
C32 C 0.5283(3) 0.2993(2) -0.2684(3) 0.1194(18) Uani 1 1 d G U . . .
H32 H 0.473126 0.271782 -0.288897 0.143 Uiso 1 1 calc R . . . .
C33 C 0.6289(3) 0.27641(17) -0.2352(3) 0.1007(15) Uani 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.861(4) . ?
Cu1 N6 1.855(4) . ?
Cu2 N2 1.859(4) . ?
Cu2 N3 1.854(3) . ?
Cu3 N4 1.854(4) . ?
Cu3 N5 1.854(4) . ?
O1 N7 1.216(8) . ?
O2 N7 1.232(8) . ?
O3 N8 1.237(8) . ?
O4 N8 1.212(8) . ?
O5 N9 1.220(10) . ?
O6 N9 1.209(10) . ?
N1 N2 1.379(5) . ?
N1 C1 1.325(6) . ?
N2 C3 1.338(6) . ?
N3 N4 1.386(5) . ?
N3 C8 1.330(6) . ?
N4 C10 1.348(6) . ?
N5 N6 1.374(5) . ?
N5 C15 1.332(7) . ?
N6 C17 1.322(7) . ?
N7 C2 1.433(7) . ?
N8 C9 1.406(7) . ?
N9 C16 1.431(8) . ?
C1 C2 1.406(8) . ?
C1 C5 1.501(7) . ?
C2 C3 1.399(7) . ?
C3 C6 1.485(8) . ?
C4 C5 1.468(9) . ?
C6 C7 1.505(9) . ?
C8 C9 1.411(7) . ?
C8 C11 1.457(7) . ?
C9 C10 1.378(8) . ?
C10 C13 1.557(9) . ?
C11 C12 1.519(8) . ?
C13 C14 1.465(9) . ?
C15 C16 1.398(9) . ?
C15 C18 1.524(10) . ?
C16 C17 1.393(9) . ?
C17 C20 1.535(9) . ?
C18 C19 1.442(10) . ?
C20 C21 1.424(11) . ?
S1 C22 1.696(3) . ?
S1 C33 1.730(4) . ?
C24 C25 1.3900 . ?
C24 C23 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 C22 1.3900 . ?
C27 C28 1.435(4) . ?
C22 C23 1.3900 . ?
C28 C29 1.3900 . ?
C28 C33 1.3900 . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?

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
N6 Cu1 N1 178.16(18) . . ?
N3 Cu2 N2 176.16(16) . . ?
N5 Cu3 N4 178.88(18) . . ?
N2 N1 Cu1 117.8(3) . . ?
C1 N1 Cu1 132.4(4) . . ?
C1 N1 N2 109.7(4) . . ?
N1 N2 Cu2 120.0(3) . . ?
C3 N2 Cu2 130.8(3) . . ?
C3 N2 N1 109.1(4) . . ?
N4 N3 Cu2 119.4(3) . . ?
C8 N3 Cu2 130.3(4) . . ?
C8 N3 N4 110.3(4) . . ?
N3 N4 Cu3 117.9(3) . . ?
C10 N4 Cu3 134.4(4) . . ?
C10 N4 N3 107.7(4) . . ?
N6 N5 Cu3 121.0(3) . . ?
C15 N5 Cu3 129.9(4) . . ?
C15 N5 N6 109.0(5) . . ?
N5 N6 Cu1 119.9(3) . . ?
C17 N6 Cu1 130.9(4) . . ?
C17 N6 N5 109.1(5) . . ?
O1 N7 O2 124.0(6) . . ?
O1 N7 C2 118.0(7) . . ?
O2 N7 C2 117.8(7) . . ?
O3 N8 C9 118.2(6) . . ?
O4 N8 O3 123.3(6) . . ?
O4 N8 C9 118.5(7) . . ?
O5 N9 C16 118.0(9) . . ?
O6 N9 O5 123.6(8) . . ?
O6 N9 C16 118.3(9) . . ?
N1 C1 C2 106.7(4) . . ?
N1 C1 C5 121.5(5) . . ?
C2 C1 C5 131.8(5) . . ?
C1 C2 N7 126.3(6) . . ?
C3 C2 N7 126.0(6) . . ?
C3 C2 C1 107.7(4) . . ?
N2 C3 C2 106.7(5) . . ?
N2 C3 C6 119.9(5) . . ?
C2 C3 C6 133.3(5) . . ?
C4 C5 C1 113.6(6) . . ?
C3 C6 C7 111.6(5) . . ?
N3 C8 C9 106.1(5) . . ?
N3 C8 C11 121.4(4) . . ?
C9 C8 C11 132.5(5) . . ?
N8 C9 C8 126.5(6) . . ?
C10 C9 N8 125.4(6) . . ?
C10 C9 C8 108.1(4) . . ?
N4 C10 C9 107.8(5) . . ?
N4 C10 C13 119.2(6) . . ?
C9 C10 C13 132.9(5) . . ?
C8 C11 C12 113.0(5) . . ?
C14 C13 C10 114.1(7) . . ?
N5 C15 C16 107.2(6) . . ?
N5 C15 C18 119.9(6) . . ?
C16 C15 C18 132.8(6) . . ?
C15 C16 N9 126.3(7) . . ?
C17 C16 N9 126.9(7) . . ?
C17 C16 C15 106.8(5) . . ?
N6 C17 C16 107.8(6) . . ?
N6 C17 C20 119.2(6) . . ?
C16 C17 C20 132.9(6) . . ?
C19 C18 C15 112.9(7) . . ?
C21 C20 C17 113.5(7) . . ?
C22 S1 C33 91.2(2) . . ?
C25 C24 C23 120.0 . . ?
C24 C25 C26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C26 C27 C22 120.0 . . ?
C26 C27 C28 127.7(3) . . ?
C22 C27 C28 112.3(3) . . ?
C27 C22 S1 113.0(3) . . ?
C23 C22 S1 126.9(3) . . ?
C23 C22 C27 120.0 . . ?
C22 C23 C24 120.0 . . ?
C29 C28 C27 129.6(3) . . ?
C29 C28 C33 120.0 . . ?
C33 C28 C27 110.4(3) . . ?
C28 C29 C30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C30 C31 C32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C28 C33 S1 113.1(3) . . ?
C32 C33 S1 126.9(3) . . ?
C32 C33 C28 120.0 . . ?

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

data_ag3(denpz)3-dmdbt
_database_code_depnum_ccdc_archive 'CCDC 2030824'
loop_
_audit_author_name
_audit_author_address
'Guang Yang'
;Zhengzhou University
China
;
_audit_update_record             
;
2020-09-08 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;
_audit_creation_date             2020-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H30 Ag3 N9 O6, C14 H12 S'
_chemical_formula_sum            'C35 H42 Ag3 N9 O6 S'
_chemical_formula_weight         1040.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.2738(6)
_cell_length_b                   22.3282(7)
_cell_length_c                   13.8197(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.078(4)
_cell_angle_gamma                90
_cell_volume                     4032.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9609
_cell_measurement_temperature    298.15(10)
_cell_measurement_theta_max      26.6340
_cell_measurement_theta_min      3.2610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.549
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_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    1.714
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28415
_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         2.969
_diffrn_ambient_temperature      298.15(10)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -53.00   44.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -       18.9396  -37.0000  -60.0000 97

#__ type_ start__ end____ width___ exp.time_
  2 omega   -6.00   85.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -       18.9396   37.0000  120.0000 91

#__ type_ start__ end____ width___ exp.time_
  3 omega   35.00   60.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -       18.9396  -99.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega  -50.00   37.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -       18.9396  -57.0000 -150.0000 87

#__ type_ start__ end____ width___ exp.time_
  5 omega   59.00   84.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -       18.9396  178.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega   -8.00   56.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -       18.9396   77.0000 -180.0000 64

#__ type_ start__ end____ width___ exp.time_
  7 omega  -42.00    1.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.2521  -77.0000  -90.0000 43
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5312
_reflns_number_total             7123
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         7123
_refine_ls_number_restraints     407
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      1.209
_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)+(0.1149P)²+5.1400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.2069
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C15-C16
 1.5 with sigma of 0.01
 C14-C13
 1.5 with sigma of 0.01
 C15-C16 = C14-C13
 1.5 with sigma of 0.02
3. Rigid bond restraints
 C15, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C4, N7
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C11, N8, H29
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C18, N9
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 N8, O3, O4
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 N7, O1, O2
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 N9, O5, O6
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C15 \\sim C16: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
Uanis(C14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C1) \\sim
Ueq, Uanis(O6) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(N8)
\\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C13) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C6(H6A,H6B), C9(H9A,H9B), C13(H13A,H13B), C16(H16A,H16B),
 C20(H20A,H20B)
5.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C21(H21A,H21B,H21C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.16410(5) 0.17635(2) 0.04495(4) 0.0704(2) Uani 1 1 d . U . . .
Ag2 Ag 0.18928(4) 0.32713(2) 0.04771(4) 0.0670(2) Uani 1 1 d . U . . .
Ag3 Ag 0.40415(5) 0.24216(2) 0.11390(5) 0.0769(2) Uani 1 1 d . U . . .
C1 C -0.0931(9) 0.1271(5) -0.1410(7) 0.129(3) Uani 1 1 d . U . . .
H1A H -0.146512 0.145457 -0.187283 0.194 Uiso 1 1 calc GR . . . .
H1B H -0.102683 0.084469 -0.141959 0.194 Uiso 1 1 calc GR . . . .
H1C H -0.027944 0.136362 -0.158432 0.194 Uiso 1 1 calc GR . . . .
C2 C -0.0964(8) 0.1505(5) -0.0400(6) 0.103(2) Uani 1 1 d . U . . .
H2A H -0.050912 0.126623 0.007506 0.123 Uiso 1 1 calc R . . . .
H2B H -0.165213 0.145665 -0.026486 0.123 Uiso 1 1 calc R . . . .
C3 C -0.0662(7) 0.2151(4) -0.0266(5) 0.0882(15) Uani 1 1 d . U . . .
C4 C -0.1173(7) 0.2685(5) -0.0396(6) 0.0956(16) Uani 1 1 d . U . . .
C5 C -0.0456(7) 0.3158(4) -0.0174(6) 0.0852(15) Uani 1 1 d . U . . .
C6 C -0.0565(8) 0.3815(4) -0.0145(6) 0.101(2) Uani 1 1 d . U . . .
H6A H -0.114447 0.393176 -0.063817 0.121 Uiso 1 1 calc R . . . .
H6B H 0.004150 0.399575 -0.032278 0.121 Uiso 1 1 calc R . . . .
C7 C -0.0714(9) 0.4065(5) 0.0831(7) 0.133(3) Uani 1 1 d . U . . .
H7A H -0.080584 0.449071 0.077698 0.200 Uiso 1 1 calc GR . . . .
H7B H -0.012292 0.397716 0.131750 0.200 Uiso 1 1 calc GR . . . .
H7C H -0.130778 0.388610 0.102010 0.200 Uiso 1 1 calc GR . . . .
C8 C 0.2298(9) 0.4912(4) 0.1547(8) 0.131(3) Uani 1 1 d . U . . .
H8A H 0.183012 0.523927 0.138186 0.197 Uiso 1 1 calc GR . . . .
H8B H 0.284716 0.503527 0.205593 0.197 Uiso 1 1 calc GR . . . .
H8C H 0.194446 0.457984 0.177524 0.197 Uiso 1 1 calc GR . . . .
C9 C 0.2728(8) 0.4726(4) 0.0646(7) 0.100(2) Uani 1 1 d . U . . .
H9A H 0.217749 0.456966 0.015554 0.120 Uiso 1 1 calc R . . . .
H9B H 0.300561 0.507561 0.036907 0.120 Uiso 1 1 calc R . . . .
C10 C 0.3550(7) 0.4260(3) 0.0871(6) 0.0863(15) Uani 1 1 d . U . . .
C11 C 0.4588(7) 0.4300(4) 0.1165(7) 0.0967(16) Uani 1 1 d . U . . .
C12 C 0.4980(7) 0.3724(4) 0.1358(7) 0.0968(16) Uani 1 1 d . U . . .
C13 C 0.6002(8) 0.3463(5) 0.1900(8) 0.125(2) Uani 1 1 d D U . . .
H13A H 0.637183 0.376725 0.232173 0.150 Uiso 1 1 calc R . . . .
H13B H 0.586849 0.312974 0.230941 0.150 Uiso 1 1 calc R . . . .
C14 C 0.6620(11) 0.3261(6) 0.1190(10) 0.175(4) Uani 1 1 d D U . . .
H14A H 0.644967 0.285306 0.101050 0.262 Uiso 1 1 calc GR . . . .
H14B H 0.733202 0.328612 0.147662 0.262 Uiso 1 1 calc GR . . . .
H14C H 0.648640 0.350941 0.061535 0.262 Uiso 1 1 calc GR . . . .
C15 C 0.6259(11) 0.1413(6) 0.0960(9) 0.171(4) Uani 1 1 d D U . . .
H15A H 0.630555 0.107856 0.053436 0.256 Uiso 1 1 calc GR . . . .
H15B H 0.693413 0.154196 0.125067 0.256 Uiso 1 1 calc GR . . . .
H15C H 0.590521 0.173628 0.058636 0.256 Uiso 1 1 calc GR . . . .
C16 C 0.5691(9) 0.1234(5) 0.1742(8) 0.128(2) Uani 1 1 d D U . . .
H16A H 0.567918 0.156206 0.220004 0.153 Uiso 1 1 calc R . . . .
H16B H 0.602344 0.089393 0.210063 0.153 Uiso 1 1 calc R . . . .
C17 C 0.4590(9) 0.1067(4) 0.1259(7) 0.1028(17) Uani 1 1 d . U . . .
C18 C 0.4094(8) 0.0519(4) 0.1081(7) 0.1044(17) Uani 1 1 d . U . . .
C19 C 0.3062(8) 0.0640(3) 0.0829(6) 0.0902(16) Uani 1 1 d . U . . .
C20 C 0.2119(9) 0.0261(4) 0.0548(7) 0.108(2) Uani 1 1 d . U . . .
H20A H 0.221091 -0.010905 0.091981 0.130 Uiso 1 1 calc R . . . .
H20B H 0.154111 0.047070 0.073226 0.130 Uiso 1 1 calc R . . . .
C21 C 0.1876(10) 0.0114(5) -0.0523(8) 0.143(3) Uani 1 1 d . U . . .
H21A H 0.194045 0.046804 -0.090165 0.214 Uiso 1 1 calc GR . . . .
H21B H 0.118814 -0.003489 -0.068117 0.214 Uiso 1 1 calc GR . . . .
H21C H 0.234263 -0.018603 -0.067474 0.214 Uiso 1 1 calc GR . . . .
N1 N 0.0333(4) 0.2281(3) 0.0036(4) 0.0705(12) Uani 1 1 d . U . . .
N2 N 0.0442(4) 0.2902(3) 0.0103(4) 0.0688(12) Uani 1 1 d . U . . .
N3 N 0.3303(5) 0.3691(2) 0.0844(4) 0.0712(13) Uani 1 1 d . U . . .
N4 N 0.4177(5) 0.3348(3) 0.1164(5) 0.0775(14) Uani 1 1 d . U . . .
N5 N 0.3878(6) 0.1497(3) 0.1091(5) 0.0835(14) Uani 1 1 d . U . . .
N6 N 0.2936(5) 0.1233(2) 0.0811(4) 0.0755(13) Uani 1 1 d . U . . .
N7 N -0.2290(7) 0.2756(6) -0.0763(7) 0.1208(19) Uani 1 1 d . U . . .
N8 N 0.5169(8) 0.4851(4) 0.1305(6) 0.1162(18) Uani 1 1 d . U . . .
N9 N 0.4561(9) -0.0063(4) 0.1186(7) 0.124(2) Uani 1 1 d . U . . .
O1 O -0.2743(7) 0.2301(5) -0.0887(7) 0.158(3) Uani 1 1 d . U . . .
O2 O -0.2552(7) 0.3264(5) -0.0906(7) 0.161(3) Uani 1 1 d . U . . .
O3 O 0.4705(8) 0.5321(4) 0.1124(6) 0.144(2) Uani 1 1 d . U . . .
O4 O 0.6093(7) 0.4814(4) 0.1550(6) 0.146(2) Uani 1 1 d . U . . .
O5 O 0.5496(8) -0.0070(4) 0.1391(7) 0.163(3) Uani 1 1 d . U . . .
O6 O 0.4004(8) -0.0478(4) 0.1067(6) 0.153(3) Uani 1 1 d . U . . .
C22 C 0.1119(6) 0.3068(4) -0.2271(5) 0.0748(13) Uani 1 1 d . U . . .
C23 C 0.0082(7) 0.3259(4) -0.2578(6) 0.0883(16) Uani 1 1 d . U . . .
C24 C -0.0085(8) 0.3855(4) -0.2610(6) 0.1027(19) Uani 1 1 d . U . . .
H24 H -0.075038 0.399486 -0.280060 0.123 Uiso 1 1 calc R . . . .
C25 C 0.0702(8) 0.4265(5) -0.2368(6) 0.1013(18) Uani 1 1 d . U . . .
H25 H 0.054952 0.467196 -0.241488 0.122 Uiso 1 1 calc R . . . .
C26 C 0.1701(7) 0.4092(4) -0.2061(5) 0.0907(17) Uani 1 1 d . U . . .
H26 H 0.221359 0.437634 -0.189270 0.109 Uiso 1 1 calc R . . . .
C27 C 0.1939(6) 0.3468(4) -0.2004(5) 0.0743(13) Uani 1 1 d . U . . .
C28 C 0.2872(6) 0.3176(3) -0.1716(5) 0.0724(13) Uani 1 1 d . U . . .
C29 C 0.3859(7) 0.3417(4) -0.1451(6) 0.0868(17) Uani 1 1 d . U . . .
H29 H 0.394647 0.383078 -0.143475 0.104 Uiso 1 1 calc R U . . .
C30 C 0.4672(8) 0.3061(5) -0.1224(6) 0.1018(18) Uani 1 1 d . U . . .
H30 H 0.531667 0.323133 -0.104296 0.122 Uiso 1 1 calc R . . . .
C31 C 0.4576(8) 0.2434(4) -0.1252(7) 0.0986(19) Uani 1 1 d . U . . .
H31 H 0.516031 0.220092 -0.108383 0.118 Uiso 1 1 calc R . . . .
C32 C 0.3628(7) 0.2149(4) -0.1524(5) 0.0859(16) Uani 1 1 d . U . . .
C33 C 0.2768(7) 0.2552(3) -0.1772(5) 0.0726(13) Uani 1 1 d . U . . .
C34 C 0.3489(8) 0.1500(4) -0.1570(6) 0.107(3) Uani 1 1 d . U . . .
H34A H 0.310834 0.137571 -0.107519 0.160 Uiso 1 1 calc GR . . . .
H34B H 0.414639 0.130758 -0.145842 0.160 Uiso 1 1 calc GR . . . .
H34C H 0.312287 0.139004 -0.220680 0.160 Uiso 1 1 calc GR . . . .
C35 C -0.0757(7) 0.2791(5) -0.2851(7) 0.108(3) Uani 1 1 d . U . . .
H35A H -0.050216 0.246703 -0.319682 0.162 Uiso 1 1 calc GR . . . .
H35B H -0.133545 0.297001 -0.326318 0.162 Uiso 1 1 calc GR . . . .
H35C H -0.096128 0.263978 -0.226384 0.162 Uiso 1 1 calc GR . . . .
S1 S 0.15172(16) 0.23234(10) -0.21712(14) 0.0746(5) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.081(6) . ?
Ag1 N6 2.075(6) . ?
Ag2 N2 2.076(6) . ?
Ag2 N3 2.076(6) . ?
Ag3 N4 2.076(6) . ?
Ag3 N5 2.076(6) . ?
C1 C2 1.498(12) . ?
C2 C3 1.499(13) . ?
C3 C4 1.369(14) . ?
C3 N1 1.346(10) . ?
C4 C5 1.419(12) . ?
C4 N7 1.490(13) . ?
C5 C6 1.474(12) . ?
C5 N2 1.318(10) . ?
C6 C7 1.504(12) . ?
C8 C9 1.517(13) . ?
C9 C10 1.501(12) . ?
C10 C11 1.369(12) . ?
C10 N3 1.312(9) . ?
C11 C12 1.395(13) . ?
C11 N8 1.448(11) . ?
C12 C13 1.545(14) . ?
C12 N4 1.345(11) . ?
C13 C14 1.457(8) . ?
C15 C16 1.476(8) . ?
C16 C17 1.543(14) . ?
C17 C18 1.391(14) . ?
C17 N5 1.339(11) . ?
C18 C19 1.381(13) . ?
C18 N9 1.435(12) . ?
C19 C20 1.504(13) . ?
C19 N6 1.334(9) . ?
C20 C21 1.496(12) . ?
N1 N2 1.395(9) . ?
N3 N4 1.395(9) . ?
N5 N6 1.374(9) . ?
N7 O1 1.176(13) . ?
N7 O2 1.193(11) . ?
N8 O3 1.221(12) . ?
N8 O4 1.217(12) . ?
N9 O5 1.224(13) . ?
N9 O6 1.179(12) . ?
C22 C23 1.432(12) . ?
C22 C27 1.406(11) . ?
C22 S1 1.743(8) . ?
C23 C24 1.347(12) . ?
C23 C35 1.527(13) . ?
C24 C25 1.387(13) . ?
C25 C26 1.376(12) . ?
C26 C27 1.428(11) . ?
C27 C28 1.394(11) . ?
C28 C29 1.405(11) . ?
C28 C33 1.400(9) . ?
C29 C30 1.333(13) . ?
C30 C31 1.406(12) . ?
C31 C32 1.401(13) . ?
C32 C33 1.447(12) . ?
C32 C34 1.461(12) . ?
C33 S1 1.732(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Ag1 N1 177.9(2) . . ?
N3 Ag2 N2 176.6(2) . . ?
N4 Ag3 N5 178.8(3) . . ?
C1 C2 C3 113.6(7) . . ?
C4 C3 C2 135.0(9) . . ?
N1 C3 C2 118.3(9) . . ?
N1 C3 C4 106.8(8) . . ?
C3 C4 C5 108.9(8) . . ?
C3 C4 N7 125.3(10) . . ?
C5 C4 N7 125.7(10) . . ?
C4 C5 C6 133.0(9) . . ?
N2 C5 C4 106.1(8) . . ?
N2 C5 C6 120.8(8) . . ?
C5 C6 C7 115.0(8) . . ?
C10 C9 C8 112.6(8) . . ?
C11 C10 C9 132.4(8) . . ?
N3 C10 C9 119.8(8) . . ?
N3 C10 C11 107.7(8) . . ?
C10 C11 C12 108.6(8) . . ?
C10 C11 N8 125.4(9) . . ?
C12 C11 N8 125.9(9) . . ?
C11 C12 C13 134.9(9) . . ?
N4 C12 C11 106.3(8) . . ?
N4 C12 C13 117.4(9) . . ?
C14 C13 C12 109.9(10) . . ?
C15 C16 C17 108.4(10) . . ?
C18 C17 C16 132.3(9) . . ?
N5 C17 C16 119.2(9) . . ?
N5 C17 C18 107.6(9) . . ?
C17 C18 N9 126.6(10) . . ?
C19 C18 C17 106.8(8) . . ?
C19 C18 N9 126.5(10) . . ?
C18 C19 C20 134.3(8) . . ?
N6 C19 C18 108.4(8) . . ?
N6 C19 C20 117.3(9) . . ?
C21 C20 C19 113.9(9) . . ?
C3 N1 Ag1 133.7(6) . . ?
C3 N1 N2 108.7(6) . . ?
N2 N1 Ag1 117.5(4) . . ?
C5 N2 Ag2 130.7(6) . . ?
C5 N2 N1 109.6(6) . . ?
N1 N2 Ag2 119.5(4) . . ?
C10 N3 Ag2 130.9(6) . . ?
C10 N3 N4 109.4(6) . . ?
N4 N3 Ag2 119.6(4) . . ?
C12 N4 Ag3 133.5(6) . . ?
C12 N4 N3 107.8(7) . . ?
N3 N4 Ag3 118.4(4) . . ?
C17 N5 Ag3 129.9(7) . . ?
C17 N5 N6 108.8(7) . . ?
N6 N5 Ag3 121.3(5) . . ?
C19 N6 Ag1 131.8(6) . . ?
C19 N6 N5 108.3(7) . . ?
N5 N6 Ag1 119.9(4) . . ?
O1 N7 C4 114.2(12) . . ?
O1 N7 O2 132.1(12) . . ?
O2 N7 C4 113.6(11) . . ?
O3 N8 C11 117.8(10) . . ?
O4 N8 C11 117.8(10) . . ?
O4 N8 O3 124.3(10) . . ?
O5 N9 C18 115.9(11) . . ?
O6 N9 C18 116.6(11) . . ?
O6 N9 O5 127.4(11) . . ?
C23 C22 S1 124.8(6) . . ?
C27 C22 C23 123.3(8) . . ?
C27 C22 S1 112.0(6) . . ?
C22 C23 C35 119.4(8) . . ?
C24 C23 C22 116.6(9) . . ?
C24 C23 C35 124.0(10) . . ?
C23 C24 C25 122.1(10) . . ?
C26 C25 C24 122.2(10) . . ?
C25 C26 C27 118.9(9) . . ?
C22 C27 C26 116.8(8) . . ?
C28 C27 C22 112.7(7) . . ?
C28 C27 C26 130.5(8) . . ?
C27 C28 C29 129.5(8) . . ?
C27 C28 C33 112.0(7) . . ?
C33 C28 C29 118.3(8) . . ?
C30 C29 C28 120.8(9) . . ?
C29 C30 C31 121.5(10) . . ?
C32 C31 C30 122.2(9) . . ?
C31 C32 C33 114.5(8) . . ?
C31 C32 C34 124.2(9) . . ?
C33 C32 C34 121.2(8) . . ?
C28 C33 C32 122.6(8) . . ?
C28 C33 S1 113.0(6) . . ?
C32 C33 S1 124.4(6) . . ?
C33 S1 C22 90.3(4) . . ?

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

data_cu3(denpz)3
_database_code_depnum_ccdc_archive 'CCDC 2030822'
loop_
_audit_author_name
_audit_author_address
'Guang Yang'
;Zhengzhou University
China
;
_audit_update_record             
;
2020-09-08 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;
_audit_creation_date             2020-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C42 H60 Cu6 N18 O12)'
_chemical_formula_sum            'C21 H30 Cu3 N9 O6'
_chemical_formula_weight         695.16
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   24.6486(15)
_cell_length_b                   17.7157(10)
_cell_length_c                   12.7565(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.671(2)
_cell_angle_gamma                90
_cell_volume                     5570.0(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    298.15(10)
_cell_measurement_theta_max      26.87
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.323
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0846 before and 0.0477 after correction. The Ratio of minimum to maximum transmission is 0.8542. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.259
_exptl_crystal_size_min          0.117
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0291
_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       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            69497
_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         2.558
_diffrn_ambient_temperature      298.15(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7444
_reflns_number_total             9813
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         9813
_refine_ls_number_restraints     173
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      1.101
_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)+(0.0506P)²+17.8403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1383
_refine_special_details          ?
_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
 C26-C27B = C26-C27A
 1.5 with sigma of 0.005
 C27B-C28B = C27A-C28A
 1.52 with sigma of 0.005
 C7B-C6A = C7A-C6B
 1.52 with sigma of 0.005
 C5-C6B = C6A-C5
 1.5 with sigma of 0.005
 C7B-C6B = C7A-C6A
 1.52 with sigma of 0.005
 C23-C22A = C23-C22B
 1.52 with sigma of 0.005
 C31-C30A = C31-C30B
 1.5 with sigma of 0.005
 C29A-C30A = C29B-C30B
 1.52 with sigma of 0.005
 C41-C42A = C41-C42B
 1.52 with sigma of 0.005
 C5-C6A \\sim C5-C6B
 with sigma of 0.005
 C7B-C6A \\sim C7A-C6B
 with sigma of 0.005
 N8B-C11 \\sim N8A-C11
 with sigma of 0.02
 O3B-N8B \\sim O3A-N8A
 with sigma of 0.02
 O4B-N8B \\sim O4A-N8A
 with sigma of 0.02
3. Rigid bond restraints
 N7, O1, O2
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
N7 \\sim O1 \\sim O2: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C27A) \\sim Ueq, Uanis(C27B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C6B) \\sim Ueq, Uanis(C6A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C22B) \\sim Ueq, Uanis(C22A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C42B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C42A) \\sim Ueq, Uanis(C42B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O9) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.016
Uanis(O8) \\sim Ueq, Uanis(N16) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(O2) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(O4B) \\sim Ueq, Uanis(O4A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(N8B) \\sim Ueq, Uanis(N8A) \\sim Ueq, Uanis(O3B) \\sim Ueq, Uanis(O3A)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C7B) = Uanis(C7A)
Uanis(C28A) = Uanis(C28B)
Uanis(C27A) = Uanis(C27B)
Uanis(C6A) = Uanis(C6B)
Uanis(C22B) = Uanis(C22A)
Uanis(C30A) = Uanis(C30B)
Uanis(C29B) = Uanis(C29A)
Uanis(C42A) = Uanis(C42B)
Uanis(N8B) = Uanis(N8A)
Uanis(O4B) = Uanis(O4A)
Uanis(O3A) = Uanis(O3B)
5. Others
 Fixed Sof: C6A(0.5) H6AA(0.5) H6AB(0.5) C6B(0.5) H6BA(0.5) H6BB(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) N8A(0.5)
 N8B(0.5) O3A(0.5) O3B(0.5) O4A(0.5) O4B(0.5) C22A(0.5) H22A(0.5) H22B(0.5)
 H22C(0.5) C22B(0.5) H22D(0.5) H22E(0.5) H22F(0.5) H23C(0.7) H23D(0.7)
 H23A(0.3) H23B(0.3) C27A(0.5) H27A(0.5) H27B(0.5) C27B(0.5) H27C(0.5)
 H27D(0.5) C28A(0.5) H28A(0.5) H28B(0.5) H28C(0.5) C28B(0.5) H28D(0.5)
 H28E(0.5) H28F(0.5) C29A(0.5) H29A(0.5) H29B(0.5) H29C(0.5) C29B(0.5)
 H29D(0.5) H29E(0.5) H29F(0.5) C30A(0.5) H30A(0.5) H30B(0.5) C30B(0.5)
 H30C(0.5) H30D(0.5) H41C(0.6) H41D(0.6) H41A(0.4) H41B(0.4) C42A(0.5)
 H42A(0.5) H42B(0.5) H42C(0.5) C42B(0.5) H42D(0.5) H42E(0.5) H42F(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C6A(H6AA,H6AB), C6B(H6BA,H6BB), C9(H9A,H9B), C13(H13A,H13B),
 C16(H16A,H16B), C20(H20A,H20B), C23(H23C,H23D), C23(H23A,H23B), C27A(H27A,
 H27B), C27B(H27C,H27D), C30A(H30A,H30B), C30B(H30C,H30D), 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), C8(H8A,H8B,H8C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C21(H21A,H21B,H21C), C22A(H22A,H22B,
 H22C), C22B(H22D,H22E,H22F), C28A(H28A,H28B,H28C), C28B(H28D,H28E,H28F),
 C29A(H29A,H29B,H29C), C29B(H29D,H29E,H29F), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C42A(H42A,H42B,H42C), C42B(H42D,H42E,H42F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3074(4) 0.7364(6) -0.2159(8) 0.124(3) Uani 1 1 d . . . . .
H1A H 0.319853 0.780225 -0.252751 0.186 Uiso 1 1 calc GR . . . .
H1B H 0.316682 0.740893 -0.142907 0.186 Uiso 1 1 calc GR . . . .
H1C H 0.268743 0.732202 -0.223853 0.186 Uiso 1 1 calc GR . . . .
C2 C 0.3339(3) 0.6671(4) -0.2603(6) 0.083(2) Uani 1 1 d . . . . .
H2A H 0.320223 0.622699 -0.224888 0.100 Uiso 1 1 calc R . . . .
H2B H 0.324677 0.662795 -0.334142 0.100 Uiso 1 1 calc R . . . .
C3 C 0.3945(3) 0.6702(4) -0.2475(5) 0.0647(17) Uani 1 1 d . . . . .
C4 C 0.4349(3) 0.7036(4) -0.3068(5) 0.0775(19) Uani 1 1 d . U . . .
C5 C 0.4858(3) 0.6890(5) -0.2606(6) 0.091(2) Uani 1 1 d D U . . .
C6A C 0.5434(5) 0.7172(14) -0.2694(18) 0.122(5) Uani 0.5 1 d D U P A 1
H6AA H 0.564732 0.704251 -0.207632 0.147 Uiso 0.5 1 calc R . P A 1
H6AB H 0.544394 0.771385 -0.279728 0.147 Uiso 0.5 1 calc R . P A 1
C6B C 0.5353(6) 0.7359(10) -0.284(2) 0.122(5) Uani 0.5 1 d D U P A 2
H6BA H 0.548251 0.765650 -0.225117 0.147 Uiso 0.5 1 calc R . P A 2
H6BB H 0.531604 0.766672 -0.346678 0.147 Uiso 0.5 1 calc R . P A 2
C7A C 0.5632(10) 0.6756(13) -0.3651(14) 0.115(5) Uani 0.5 1 d D . P A 1
H7AA H 0.541847 0.690257 -0.425111 0.172 Uiso 0.5 1 calc GR . P A 1
H7AB H 0.559777 0.622220 -0.354173 0.172 Uiso 0.5 1 calc GR . P A 1
H7AC H 0.600569 0.687991 -0.376660 0.172 Uiso 0.5 1 calc GR . P A 1
C7B C 0.5667(10) 0.6637(12) -0.3007(15) 0.115(5) Uani 0.5 1 d D . P A 2
H7BA H 0.557007 0.642453 -0.367554 0.172 Uiso 0.5 1 calc GR . P A 2
H7BB H 0.558196 0.628398 -0.246217 0.172 Uiso 0.5 1 calc GR . P A 2
H7BC H 0.604897 0.674387 -0.298839 0.172 Uiso 0.5 1 calc GR . P A 2
C8 C 0.6530(4) 0.7120(6) -0.0363(9) 0.142(4) Uani 1 1 d . . . . .
H8A H 0.669271 0.728508 -0.100367 0.213 Uiso 1 1 calc GR . . . .
H8B H 0.673653 0.730825 0.022290 0.213 Uiso 1 1 calc GR . . . .
H8C H 0.616514 0.730851 -0.032992 0.213 Uiso 1 1 calc GR . . . .
C9 C 0.6521(3) 0.6272(5) -0.0332(7) 0.094(3) Uani 1 1 d . . . . .
H9A H 0.636719 0.608566 -0.098492 0.113 Uiso 1 1 calc R . . . .
H9B H 0.689161 0.608930 -0.027932 0.113 Uiso 1 1 calc R . . . .
C10 C 0.6204(2) 0.5957(4) 0.0560(6) 0.0649(17) Uani 1 1 d . . . . .
C11 C 0.6330(3) 0.5754(4) 0.1579(7) 0.077(2) Uani 1 1 d D . . . .
C12 C 0.5858(2) 0.5505(4) 0.2057(5) 0.0628(16) Uani 1 1 d . . . . .
C13 C 0.5733(3) 0.5223(4) 0.3137(5) 0.085(2) Uani 1 1 d . . . . .
H13A H 0.540848 0.491336 0.310144 0.102 Uiso 1 1 calc R . . . .
H13B H 0.602918 0.490606 0.338066 0.102 Uiso 1 1 calc R . . . .
C14 C 0.5647(5) 0.5841(6) 0.3912(6) 0.127(4) Uani 1 1 d . . . . .
H14A H 0.539267 0.619956 0.363007 0.191 Uiso 1 1 calc GR . . . .
H14B H 0.598661 0.608926 0.405575 0.191 Uiso 1 1 calc GR . . . .
H14C H 0.550840 0.563276 0.454957 0.191 Uiso 1 1 calc GR . . . .
C15 C 0.4006(5) 0.6064(5) 0.4196(6) 0.119(4) Uani 1 1 d . . . . .
H15A H 0.420052 0.643606 0.380177 0.179 Uiso 1 1 calc GR . . . .
H15B H 0.420034 0.595865 0.483650 0.179 Uiso 1 1 calc GR . . . .
H15C H 0.365158 0.625234 0.435529 0.179 Uiso 1 1 calc GR . . . .
C16 C 0.3954(3) 0.5345(4) 0.3555(5) 0.0713(19) Uani 1 1 d . . . . .
H16A H 0.431302 0.513878 0.343908 0.086 Uiso 1 1 calc R . . . .
H16B H 0.375002 0.497609 0.395100 0.086 Uiso 1 1 calc R . . . .
C17 C 0.3682(2) 0.5465(3) 0.2530(4) 0.0504(13) Uani 1 1 d . . . . .
C18 C 0.3142(2) 0.5574(3) 0.2245(5) 0.0566(15) Uani 1 1 d . . . . .
C19 C 0.3114(2) 0.5678(3) 0.1168(5) 0.0514(14) Uani 1 1 d . . . . .
C20 C 0.2659(2) 0.5781(4) 0.0421(6) 0.0703(18) Uani 1 1 d . . . . .
H20A H 0.236653 0.544290 0.060873 0.084 Uiso 1 1 calc R . . . .
H20B H 0.277823 0.564440 -0.027537 0.084 Uiso 1 1 calc R . . . .
C21 C 0.2441(3) 0.6598(5) 0.0396(7) 0.101(3) Uani 1 1 d . . . . .
H21A H 0.269724 0.691912 0.005194 0.151 Uiso 1 1 calc GR . . . .
H21B H 0.238878 0.677303 0.110038 0.151 Uiso 1 1 calc GR . . . .
H21C H 0.210111 0.661079 0.002124 0.151 Uiso 1 1 calc GR . . . .
Cu1 Cu 0.39169(3) 0.59786(4) -0.04414(5) 0.05175(19) Uani 1 1 d . . . . .
Cu2 Cu 0.52111(3) 0.61074(5) -0.06727(5) 0.0613(2) Uani 1 1 d . . . . .
Cu3 Cu 0.47152(3) 0.54962(4) 0.14612(5) 0.04611(18) Uani 1 1 d . . . . .
N1 N 0.4198(2) 0.6365(3) -0.1675(3) 0.0565(12) Uani 1 1 d . . . . .
N2 N 0.4750(2) 0.6461(3) -0.1738(4) 0.0719(16) Uani 1 1 d . . . . .
N3 N 0.56760(17) 0.5851(3) 0.0431(4) 0.0517(11) Uani 1 1 d . . . . .
N4 N 0.54609(18) 0.5574(3) 0.1350(3) 0.0517(11) Uani 1 1 d . . . . .
N5 N 0.39731(17) 0.5519(2) 0.1660(3) 0.0454(10) Uani 1 1 d . . . . .
N6 N 0.36281(17) 0.5653(2) 0.0816(3) 0.0458(10) Uani 1 1 d . . . . .
N7 N 0.4260(4) 0.7483(4) -0.4019(6) 0.1013(19) Uani 1 1 d . U . . .
N8A N 0.6855(6) 0.5907(12) 0.2065(14) 0.104(4) Uani 0.5 1 d D U P B 1
N8B N 0.6861(6) 0.5657(12) 0.2094(14) 0.104(4) Uani 0.5 1 d D U P B 2
N9 N 0.2694(2) 0.5582(4) 0.2961(5) 0.0784(17) Uani 1 1 d . . . . .
O1 O 0.3804(3) 0.7553(3) -0.4342(4) 0.1095(17) Uani 1 1 d . U . . .
O2 O 0.4647(3) 0.7744(5) -0.4412(5) 0.143(2) Uani 1 1 d . U . . .
O3A O 0.7241(7) 0.5989(11) 0.1385(13) 0.122(4) Uani 0.5 1 d D U P B 1
O3B O 0.7203(7) 0.6184(11) 0.1809(14) 0.122(4) Uani 0.5 1 d D U P B 2
O4A O 0.6885(8) 0.5749(9) 0.2996(14) 0.127(4) Uani 0.5 1 d D U P B 1
O4B O 0.6883(8) 0.5339(9) 0.2948(14) 0.127(4) Uani 0.5 1 d D U P B 2
O5 O 0.2782(2) 0.5396(4) 0.3868(5) 0.122(2) Uani 1 1 d . . . . .
O6 O 0.2253(2) 0.5764(4) 0.2630(5) 0.1050(19) Uani 1 1 d . . . . .
C22A C 0.1302(10) 0.3970(14) -0.8959(19) 0.119(6) Uani 0.5 1 d D U P C 1
H22A H 0.164575 0.371498 -0.896646 0.178 Uiso 0.5 1 calc GR . P C 1
H22B H 0.123653 0.420309 -0.962809 0.178 Uiso 0.5 1 calc GR . P C 1
H22C H 0.101950 0.361178 -0.882055 0.178 Uiso 0.5 1 calc GR . P C 1
C22B C 0.1053(9) 0.3975(14) -0.882(2) 0.119(6) Uani 0.5 1 d D U P C 2
H22D H 0.132119 0.360647 -0.900303 0.178 Uiso 0.5 1 calc GR . P C 2
H22E H 0.091419 0.421124 -0.944406 0.178 Uiso 0.5 1 calc GR . P C 2
H22F H 0.076178 0.373187 -0.845740 0.178 Uiso 0.5 1 calc GR . P C 2
C23 C 0.1309(3) 0.4568(5) -0.8112(6) 0.100(3) Uani 1 1 d D . . . .
H23C H 0.163925 0.475556 -0.842671 0.120 Uiso 0.7 1 calc R . P C 2
H23D H 0.106143 0.498904 -0.803277 0.120 Uiso 0.7 1 calc R . P C 2
H23A H 0.157863 0.494733 -0.827825 0.120 Uiso 0.3 1 calc R . P C 1
H23B H 0.095780 0.481385 -0.809111 0.120 Uiso 0.3 1 calc R . P C 1
C24 C 0.1438(3) 0.4232(4) -0.7056(5) 0.0610(16) Uani 1 1 d . . . . .
C25 C 0.1901(2) 0.3920(4) -0.6604(5) 0.0669(18) Uani 1 1 d . . . . .
C26 C 0.1794(2) 0.3761(4) -0.5554(5) 0.0648(17) Uani 1 1 d D . . . .
C27A C 0.2189(10) 0.3451(16) -0.4757(17) 0.105(5) Uani 0.5 1 d D U P D 1
H27A H 0.223854 0.383344 -0.421948 0.126 Uiso 0.5 1 calc R . P D 1
H27B H 0.253476 0.339100 -0.510082 0.126 Uiso 0.5 1 calc R . P D 1
C27B C 0.2120(11) 0.3602(16) -0.4570(14) 0.105(5) Uani 0.5 1 d D U P D 2
H27C H 0.192937 0.374507 -0.393930 0.126 Uiso 0.5 1 calc R . P D 2
H27D H 0.247538 0.383667 -0.457818 0.126 Uiso 0.5 1 calc R . P D 2
C28A C 0.206(2) 0.2716(18) -0.421(2) 0.133(8) Uani 0.5 1 d D . P D 1
H28A H 0.198847 0.233220 -0.472223 0.199 Uiso 0.5 1 calc GR . P D 1
H28B H 0.175219 0.278109 -0.377195 0.199 Uiso 0.5 1 calc GR . P D 1
H28C H 0.236920 0.256705 -0.378477 0.199 Uiso 0.5 1 calc GR . P D 1
C28B C 0.215(2) 0.2755(15) -0.472(2) 0.133(8) Uani 0.5 1 d D . P D 2
H28D H 0.227572 0.264295 -0.540693 0.199 Uiso 0.5 1 calc GR . P D 2
H28E H 0.179050 0.254312 -0.463553 0.199 Uiso 0.5 1 calc GR . P D 2
H28F H 0.238848 0.254097 -0.420324 0.199 Uiso 0.5 1 calc GR . P D 2
C29A C 0.1265(13) 0.332(2) -0.1409(19) 0.131(8) Uani 0.5 1 d D . P E 1
H29A H 0.117009 0.383770 -0.156432 0.196 Uiso 0.5 1 calc GR . P E 1
H29B H 0.165273 0.326979 -0.141676 0.196 Uiso 0.5 1 calc GR . P E 1
H29C H 0.113318 0.319199 -0.072788 0.196 Uiso 0.5 1 calc GR . P E 1
C29B C 0.1433(12) 0.338(2) -0.202(2) 0.131(8) Uani 0.5 1 d D . P F 2
H29D H 0.157586 0.330935 -0.271308 0.196 Uiso 0.5 1 calc GR . P F 2
H29E H 0.171402 0.329598 -0.151052 0.196 Uiso 0.5 1 calc GR . P F 2
H29F H 0.130395 0.389349 -0.196020 0.196 Uiso 0.5 1 calc GR . P F 2
C30A C 0.1012(5) 0.2807(18) -0.2225(13) 0.071(4) Uani 0.5 1 d D . P E 1
H30A H 0.120139 0.284232 -0.288600 0.085 Uiso 0.5 1 calc R . P E 1
H30B H 0.101612 0.228616 -0.199034 0.085 Uiso 0.5 1 calc R . P E 1
C30B C 0.0969(5) 0.2840(17) -0.1846(14) 0.071(4) Uani 0.5 1 d D . P F 2
H30C H 0.106324 0.235279 -0.214035 0.085 Uiso 0.5 1 calc R . P F 2
H30D H 0.092142 0.277355 -0.109840 0.085 Uiso 0.5 1 calc R . P F 2
C31 C 0.0442(2) 0.3100(3) -0.2327(4) 0.0581(15) Uani 1 1 d D . . . .
C32 C -0.0060(3) 0.2977(3) -0.1870(4) 0.0559(15) Uani 1 1 d . . . . .
C33 C -0.0458(2) 0.3323(3) -0.2504(4) 0.0464(13) Uani 1 1 d . . . . .
C34 C -0.1056(2) 0.3331(4) -0.2459(5) 0.0638(17) Uani 1 1 d . . . . .
H34A H -0.119327 0.375100 -0.287236 0.077 Uiso 1 1 calc R . . . .
H34B H -0.116623 0.340801 -0.173964 0.077 Uiso 1 1 calc R . . . .
C35 C -0.1307(3) 0.2598(4) -0.2871(6) 0.085(2) Uani 1 1 d . . . . .
H35A H -0.116240 0.248458 -0.354858 0.128 Uiso 1 1 calc GR . . . .
H35B H -0.169378 0.265498 -0.292799 0.128 Uiso 1 1 calc GR . . . .
H35C H -0.122315 0.219332 -0.239545 0.128 Uiso 1 1 calc GR . . . .
C36 C -0.1951(3) 0.3461(4) -0.5439(6) 0.078(2) Uani 1 1 d . . . . .
H36A H -0.209357 0.333394 -0.611919 0.117 Uiso 1 1 calc GR . . . .
H36B H -0.223064 0.341020 -0.492693 0.117 Uiso 1 1 calc GR . . . .
H36C H -0.165586 0.312781 -0.526483 0.117 Uiso 1 1 calc GR . . . .
C37 C -0.1748(2) 0.4269(3) -0.5447(5) 0.0565(15) Uani 1 1 d . . . . .
H37A H -0.204368 0.459796 -0.565759 0.068 Uiso 1 1 calc R . . . .
H37B H -0.163875 0.440828 -0.473955 0.068 Uiso 1 1 calc R . . . .
C38 C -0.1279(2) 0.4396(3) -0.6164(4) 0.0450(12) Uani 1 1 d . . . . .
C39 C -0.1264(2) 0.4533(3) -0.7241(4) 0.0483(13) Uani 1 1 d . . . . .
C40 C -0.0714(2) 0.4608(3) -0.7494(4) 0.0475(13) Uani 1 1 d . . . . .
C41 C -0.0438(3) 0.4753(4) -0.8514(4) 0.0673(18) Uani 1 1 d D . . . .
H41C H -0.005390 0.483012 -0.838216 0.081 Uiso 0.6 1 calc R . P G 2
H41D H -0.058303 0.521302 -0.882115 0.081 Uiso 0.6 1 calc R . P G 2
H41A H -0.009933 0.501561 -0.837775 0.081 Uiso 0.4 1 calc R . P H 1
H41B H -0.066581 0.508030 -0.894183 0.081 Uiso 0.4 1 calc R . P H 1
C42A C -0.0322(11) 0.4032(12) -0.912(2) 0.094(6) Uani 0.5 1 d D U P I 1
H42A H -0.008415 0.371538 -0.871349 0.141 Uiso 0.5 1 calc GR . P I 1
H42B H -0.015256 0.415704 -0.977171 0.141 Uiso 0.5 1 calc GR . P I 1
H42C H -0.065609 0.377007 -0.925875 0.141 Uiso 0.5 1 calc GR . P I 1
C42B C -0.0512(11) 0.4109(14) -0.929(2) 0.094(6) Uani 0.5 1 d D U P I 2
H42D H -0.037612 0.365021 -0.898480 0.141 Uiso 0.5 1 calc GR . P I 2
H42E H -0.031515 0.421916 -0.991727 0.141 Uiso 0.5 1 calc GR . P I 2
H42F H -0.089001 0.405166 -0.945857 0.141 Uiso 0.5 1 calc GR . P I 2
Cu4 Cu 0.03213(3) 0.44407(4) -0.64115(5) 0.04731(18) Uani 1 1 d . . . . .
Cu5 Cu 0.08181(3) 0.37708(4) -0.42790(5) 0.05157(19) Uani 1 1 d . . . . .
Cu6 Cu -0.04768(3) 0.40606(4) -0.45251(5) 0.04546(18) Uani 1 1 d . . . . .
N10 N 0.10596(18) 0.4248(3) -0.6317(3) 0.0495(11) Uani 1 1 d . . . . .
N11 N 0.12758(17) 0.3950(3) -0.5402(3) 0.0491(11) Uani 1 1 d . . . . .
N12 N 0.03572(18) 0.3513(3) -0.3184(3) 0.0496(11) Uani 1 1 d . . . . .
N13 N -0.01978(17) 0.3645(2) -0.3291(3) 0.0448(10) Uani 1 1 d . . . . .
N14 N -0.07764(17) 0.4386(2) -0.5800(3) 0.0414(10) Uani 1 1 d . . . . .
N15 N -0.04223(17) 0.4511(2) -0.6623(3) 0.0435(10) Uani 1 1 d . . . . .
N16 N 0.2395(3) 0.3783(4) -0.7133(6) 0.0933(19) Uani 1 1 d . U . . .
N17 N -0.0166(3) 0.2553(3) -0.0948(4) 0.0774(17) Uani 1 1 d . . . . .
N18 N -0.1703(2) 0.4565(3) -0.7960(5) 0.0702(15) Uani 1 1 d . . . . .
O7 O 0.2440(3) 0.4004(4) -0.8031(5) 0.121(2) Uani 1 1 d . U . . .
O8 O 0.2763(3) 0.3480(5) -0.6648(6) 0.149(3) Uani 1 1 d . U . . .
O9 O 0.0222(3) 0.2281(5) -0.0479(5) 0.143(3) Uani 1 1 d . U . . .
O10 O -0.0622(2) 0.2480(3) -0.0642(4) 0.0923(16) Uani 1 1 d . . . . .
O11 O -0.2150(2) 0.4388(4) -0.7644(5) 0.108(2) Uani 1 1 d . . . . .
O12 O -0.1621(2) 0.4759(4) -0.8854(4) 0.108(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.504(11) . ?
C2 C3 1.499(10) . ?
C3 C4 1.391(10) . ?
C3 N1 1.332(7) . ?
C4 C5 1.404(10) . ?
C4 N7 1.462(9) . ?
C5 C6A 1.509(4) . ?
C5 C6B 1.508(4) . ?
C5 N2 1.372(8) . ?
C6A C7A 1.511(5) . ?
C6B C7B 1.511(5) . ?
C8 C9 1.503(12) . ?
C9 C10 1.495(10) . ?
C10 C11 1.381(10) . ?
C10 N3 1.324(7) . ?
C11 C12 1.392(10) . ?
C11 N8A 1.453(14) . ?
C11 N8B 1.467(14) . ?
C12 C13 1.501(10) . ?
C12 N4 1.329(7) . ?
C13 C14 1.492(11) . ?
C15 C16 1.519(10) . ?
C16 C17 1.478(8) . ?
C17 C18 1.388(8) . ?
C17 N5 1.333(6) . ?
C18 C19 1.387(8) . ?
C18 N9 1.442(7) . ?
C19 C20 1.474(8) . ?
C19 N6 1.351(7) . ?
C20 C21 1.544(10) . ?
Cu1 N1 1.858(4) . ?
Cu1 N6 1.855(4) . ?
Cu2 Cu3 3.0199(11) 3_665 ?
Cu2 N2 1.870(5) . ?
Cu2 N3 1.861(5) . ?
Cu3 N4 1.850(5) . ?
Cu3 N5 1.850(4) . ?
N1 N2 1.374(7) . ?
N3 N4 1.383(6) . ?
N5 N6 1.384(6) . ?
N7 O1 1.199(9) . ?
N7 O2 1.177(9) . ?
N8A O3A 1.303(16) . ?
N8A O4A 1.222(15) . ?
N8B O3B 1.312(16) . ?
N8B O4B 1.227(14) . ?
N9 O5 1.220(8) . ?
N9 O6 1.205(8) . ?
C22A C23 1.513(5) . ?
C22B C23 1.517(5) . ?
C23 C24 1.504(10) . ?
C24 C25 1.388(9) . ?
C24 N10 1.334(7) . ?
C25 C26 1.397(9) . ?
C25 N16 1.419(9) . ?
C26 C27A 1.503(5) . ?
C26 C27B 1.509(5) . ?
C26 N11 1.337(7) . ?
C27A C28A 1.512(5) . ?
C27B C28B 1.514(5) . ?
C29A C30A 1.515(5) . ?
C29B C30B 1.516(5) . ?
C30A C31 1.503(5) . ?
C30B C31 1.503(5) . ?
C31 C32 1.392(8) . ?
C31 N12 1.330(7) . ?
C32 C33 1.404(8) . ?
C32 N17 1.423(7) . ?
C33 C34 1.477(8) . ?
C33 N13 1.327(6) . ?
C34 C35 1.529(9) . ?
C36 C37 1.515(9) . ?
C37 C38 1.499(7) . ?
C38 C39 1.396(7) . ?
C38 N14 1.318(6) . ?
C39 C40 1.403(7) . ?
C39 N18 1.412(7) . ?
C40 C41 1.497(7) . ?
C40 N15 1.328(6) . ?
C41 C42A 1.522(5) . ?
C41 C42B 1.520(5) . ?
Cu4 Cu6 2.9349(10) 3_564 ?
Cu4 N10 1.854(4) . ?
Cu4 N15 1.854(4) . ?
Cu5 N11 1.861(4) . ?
Cu5 N12 1.867(4) . ?
Cu6 N13 1.862(4) . ?
Cu6 N14 1.869(4) . ?
N10 N11 1.383(6) . ?
N12 N13 1.393(6) . ?
N14 N15 1.391(5) . ?
N16 O7 1.217(8) . ?
N16 O8 1.216(9) . ?
N17 O9 1.222(8) . ?
N17 O10 1.201(7) . ?
N18 O11 1.219(7) . ?
N18 O12 1.211(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C2 C1 111.5(7) . . ?
C4 C3 C2 132.5(6) . . ?
N1 C3 C2 121.6(6) . . ?
N1 C3 C4 105.9(6) . . ?
C3 C4 C5 109.6(6) . . ?
C3 C4 N7 125.4(7) . . ?
C5 C4 N7 125.0(7) . . ?
C4 C5 C6A 138.1(13) . . ?
C4 C5 C6B 122.4(11) . . ?
N2 C5 C4 105.0(6) . . ?
N2 C5 C6A 115.8(12) . . ?
N2 C5 C6B 129.1(13) . . ?
C5 C6A C7A 102.2(13) . . ?
C5 C6B C7B 88.8(13) . . ?
C10 C9 C8 113.6(7) . . ?
C11 C10 C9 134.4(7) . . ?
N3 C10 C9 118.7(7) . . ?
N3 C10 C11 106.8(6) . . ?
C10 C11 C12 108.4(6) . . ?
C10 C11 N8A 122.8(10) . . ?
C10 C11 N8B 130.0(10) . . ?
C12 C11 N8A 128.1(10) . . ?
C12 C11 N8B 120.8(10) . . ?
C11 C12 C13 133.6(6) . . ?
N4 C12 C11 106.6(6) . . ?
N4 C12 C13 119.7(6) . . ?
C14 C13 C12 113.3(7) . . ?
C17 C16 C15 113.0(6) . . ?
C18 C17 C16 132.5(5) . . ?
N5 C17 C16 120.2(5) . . ?
N5 C17 C18 107.2(5) . . ?
C17 C18 N9 125.1(6) . . ?
C19 C18 C17 108.3(5) . . ?
C19 C18 N9 126.6(6) . . ?
C18 C19 C20 133.3(5) . . ?
N6 C19 C18 106.7(5) . . ?
N6 C19 C20 119.9(5) . . ?
C19 C20 C21 113.1(6) . . ?
N6 Cu1 N1 176.5(2) . . ?
N2 Cu2 Cu3 96.41(19) . 3_665 ?
N3 Cu2 Cu3 89.07(15) . 3_665 ?
N3 Cu2 N2 174.5(2) . . ?
N4 Cu3 Cu2 88.93(15) . 3_665 ?
N5 Cu3 Cu2 97.46(14) . 3_665 ?
N5 Cu3 N4 173.4(2) . . ?
C3 N1 Cu1 129.6(5) . . ?
C3 N1 N2 110.8(5) . . ?
N2 N1 Cu1 118.3(3) . . ?
C5 N2 Cu2 130.6(5) . . ?
C5 N2 N1 108.5(5) . . ?
N1 N2 Cu2 120.6(3) . . ?
C10 N3 Cu2 130.9(5) . . ?
C10 N3 N4 109.4(5) . . ?
N4 N3 Cu2 119.3(3) . . ?
C12 N4 Cu3 131.7(4) . . ?
C12 N4 N3 108.7(5) . . ?
N3 N4 Cu3 118.9(3) . . ?
C17 N5 Cu3 131.0(4) . . ?
C17 N5 N6 109.1(4) . . ?
N6 N5 Cu3 119.8(3) . . ?
C19 N6 Cu1 130.4(4) . . ?
C19 N6 N5 108.5(4) . . ?
N5 N6 Cu1 119.2(3) . . ?
O1 N7 C4 118.2(8) . . ?
O2 N7 C4 116.8(8) . . ?
O2 N7 O1 125.0(8) . . ?
O3A N8A C11 113.0(15) . . ?
O4A N8A C11 114.6(15) . . ?
O4A N8A O3A 129.4(18) . . ?
O3B N8B C11 111.4(15) . . ?
O4B N8B C11 118.8(16) . . ?
O4B N8B O3B 123.4(17) . . ?
O5 N9 C18 117.9(6) . . ?
O6 N9 C18 118.3(7) . . ?
O6 N9 O5 123.8(6) . . ?
C24 C23 C22A 111.3(15) . . ?
C24 C23 C22B 109.9(14) . . ?
C25 C24 C23 133.9(6) . . ?
N10 C24 C23 118.9(6) . . ?
N10 C24 C25 107.1(5) . . ?
C24 C25 C26 108.3(5) . . ?
C24 C25 N16 125.3(7) . . ?
C26 C25 N16 126.4(7) . . ?
C25 C26 C27A 126.5(13) . . ?
C25 C26 C27B 136.9(14) . . ?
N11 C26 C25 106.3(5) . . ?
N11 C26 C27A 127.2(13) . . ?
N11 C26 C27B 115.2(12) . . ?
C26 C27A C28A 120(3) . . ?
C26 C27B C28B 96(2) . . ?
C31 C30A C29A 103.2(18) . . ?
C31 C30B C29B 113(2) . . ?
C32 C31 C30A 138.2(10) . . ?
C32 C31 C30B 123.4(9) . . ?
N12 C31 C30A 113.5(9) . . ?
N12 C31 C30B 129.1(9) . . ?
N12 C31 C32 107.4(5) . . ?
C31 C32 C33 108.0(5) . . ?
C31 C32 N17 127.0(6) . . ?
C33 C32 N17 125.0(6) . . ?
C32 C33 C34 132.3(5) . . ?
N13 C33 C32 106.5(5) . . ?
N13 C33 C34 121.1(5) . . ?
C33 C34 C35 112.3(5) . . ?
C38 C37 C36 113.8(5) . . ?
C39 C38 C37 131.0(5) . . ?
N14 C38 C37 120.7(5) . . ?
N14 C38 C39 108.2(5) . . ?
C38 C39 C40 106.2(4) . . ?
C38 C39 N18 128.1(5) . . ?
C40 C39 N18 125.6(5) . . ?
C39 C40 C41 131.8(5) . . ?
N15 C40 C39 108.1(5) . . ?
N15 C40 C41 120.1(5) . . ?
C40 C41 C42A 112.8(15) . . ?
C40 C41 C42B 112.7(15) . . ?
N10 Cu4 Cu6 90.93(15) . 3_564 ?
N15 Cu4 Cu6 97.07(14) . 3_564 ?
N15 Cu4 N10 171.8(2) . . ?
N11 Cu5 N12 175.6(2) . . ?
N13 Cu6 Cu4 88.19(14) . 3_564 ?
N13 Cu6 N14 174.61(19) . . ?
N14 Cu6 Cu4 97.10(13) . 3_564 ?
C24 N10 Cu4 130.7(4) . . ?
C24 N10 N11 108.8(5) . . ?
N11 N10 Cu4 119.6(3) . . ?
C26 N11 Cu5 131.1(4) . . ?
C26 N11 N10 109.4(4) . . ?
N10 N11 Cu5 118.9(3) . . ?
C31 N12 Cu5 131.2(4) . . ?
C31 N12 N13 108.5(4) . . ?
N13 N12 Cu5 119.4(3) . . ?
C33 N13 Cu6 129.3(4) . . ?
C33 N13 N12 109.7(4) . . ?
N12 N13 Cu6 120.1(3) . . ?
C38 N14 Cu6 132.1(4) . . ?
C38 N14 N15 109.1(4) . . ?
N15 N14 Cu6 117.4(3) . . ?
C40 N15 Cu4 131.0(4) . . ?
C40 N15 N14 108.3(4) . . ?
N14 N15 Cu4 120.5(3) . . ?
O7 N16 C25 118.7(7) . . ?
O8 N16 C25 118.2(7) . . ?
O8 N16 O7 123.1(7) . . ?
O9 N17 C32 117.6(6) . . ?
O10 N17 C32 120.5(6) . . ?
O10 N17 O9 121.9(6) . . ?
O11 N18 C39 117.7(6) . . ?
O12 N18 C39 119.1(6) . . ?
O12 N18 O11 123.2(6) . . ?

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

data_Ag3(denpz)3-BT
_database_code_depnum_ccdc_archive 'CCDC 2055216'
loop_
_audit_author_name
_audit_author_address
'Chen Chen'
;Zhengzhou University
China
;
_audit_update_record             
;
2021-01-11 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;
_audit_creation_date             2020-05-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H60 Ag6 N18 O12, C8 H6 S'
_chemical_formula_sum            'C50 H66 Ag6 N18 O12 S'
_chemical_formula_weight         1790.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.2517(4)
_cell_length_b                   24.1571(5)
_cell_length_c                   14.3647(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.5782(8)
_cell_angle_gamma                90
_cell_volume                     6435.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    298.15(10)
_cell_measurement_theta_max      24.94
_cell_measurement_theta_min      2.76
_shelx_estimated_absorpt_T_max   0.764
_shelx_estimated_absorpt_T_min   0.703
_exptl_absorpt_coefficient_mu    1.893
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0696 before and 0.0586 after correction.
The Ratio of minimum to maximum transmission is 0.8926.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_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    1.848
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3544
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41721
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.769
_diffrn_ambient_temperature      298.15(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4268
_reflns_number_total             5677
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         5677
_refine_ls_number_restraints     165
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.082
_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)+(0.0402P)²+38.5043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1154
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, 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
 S1A-C22A = S1A-C29A = S1B-C22B = S1B-C29B
 1.74 with sigma of 0.01
 C27A-C28A = C27B-C28B
 1.43 with sigma of 0.01
 C28A-C29A = C28B-C29B
 1.39 with sigma of 0.01
 S1A-C27A = S1A-C28A = S1B-C27B = S1B-C28B
 2.57 with sigma of 0.01
 C22A-C28A = C27A-C29A = C22B-C28B = C27B-C29B
 2.33 with sigma of 0.01
 C22A-C29A = C22B-C29B
 2.49 with sigma of 0.01
 C1-C2 = C6-C7 = C8-C9 = C13-C14A = C13-C14B = C15-C16 = C20-C21
 1.54 with sigma of 0.01
 C1-C3 = C5-C7 = C8-C10 = C12-C14A = C12-C14B = C15-C17 = C19-C21
 2.51 with sigma of 0.01
 N8A-C11 \\sim N8B-C11
 with sigma of 0.005
 O4A-N8A \\sim O4B-N8B \\sim O3B-N8B \\sim O3A-N8A
 with sigma of 0.005
 O3A-N8A \\sim O3B-N8B \\sim O4A-N8A \\sim O4B-N8B
 with sigma of 0.005
3. Restrained planarity
 S1A, C22A, C23A, C24A, C25A, C26A, C27A, C28A, C29A
 with sigma of 0.01
 S1B, C22B, C23B, C24B, C25B, C26B, C27B, C28B, C29B
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(O4B)
\\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O4A) \\sim Ueq,
Uanis(O3B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S1A) \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(C24A) \\sim Ueq, Uanis(C27A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S1A) \\sim Ueq, Uanis(S1B) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C23B) \\sim Ueq, Uanis(C23A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N8A) \\sim Ueq, Uanis(O4A) \\sim Ueq, Uanis(O3B) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C14A) \\sim Ueq, Uanis(C14B) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(S1A) = Uanis(C23A) = Uanis(S1B) = Uanis(C23B)
Uanis(C22A) = Uanis(C22B)
Uanis(C27A) = Uanis(C27B)
Uanis(C24A) = Uanis(C25A) = Uanis(C26A) = Uanis(C28A) = Uanis(C29A) =
Uanis(C24B) = Uanis(C25B) = Uanis(C26B) = Uanis(C28B) = Uanis(C29B)
Uanis(N8A) = Uanis(N8B)
Uanis(O4A) = Uanis(O4B) = Uanis(O3B) = Uanis(O3A)
Uanis(C14A) = Uanis(C14B)
5. Others
 Fixed Sof: O3A(0.5) O4B(0.5) N8B(0.5) H13A(0.5) H13B(0.5) H13C(0.5) H13D(0.5)
 C14A(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C14B(0.5) H14D(0.5) H14E(0.5)
 H14F(0.5) S1A(0.25) C22A(0.25) C23A(0.25) H23A(0.25) C24A(0.25) H24A(0.25)
 C25A(0.25) H25A(0.25) C26A(0.25) H26A(0.25) C27A(0.25) C28A(0.25) H28A(0.25)
 C29A(0.25) H29A(0.25) S1B(0.25) C22B(0.25) C23B(0.25) H23B(0.25) C24B(0.25)
 H24B(0.25) C25B(0.25) H25B(0.25) C26B(0.25) H26B(0.25) C27B(0.25) C28B(0.25)
 H28B(0.25) C29B(0.25) H29B(0.25) O4A(0.5) N8A(0.5) O3B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C6(H6A,H6B), C9(H9A,H9B), C13(H13A,H13B), C13(H13C,H13D),
 C16(H16A,H16B), C20(H20A,H20B)
6.b Aromatic/amide H refined with riding coordinates:
 C23A(H23A), C24A(H24A), C25A(H25A), C26A(H26A), C28A(H28A), C29A(H29A),
 C23B(H23B), C24B(H24B), C25B(H25B), C26B(H26B), C28B(H28B), C29B(H29B)
6.c Fitted hexagon refined as free rotating group:
 C22A(C23A,C24A,C25A,C26A,C27A), C22B(C23B,C24B,C25B,C26B,C27B)
6.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C14A(H14A,H14B,H14C),
 C14B(H14D,H14E,H14F), C15(H15A,H15B,H15C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.33748(3) 0.18172(2) 0.52299(3) 0.05311(16) Uani 1 1 d . . . . .
Ag2 Ag 0.32912(3) 0.32199(2) 0.54062(4) 0.06075(17) Uani 1 1 d . . . . .
Ag3 Ag 0.31273(3) 0.23840(2) 0.73276(4) 0.06190(17) Uani 1 1 d . . . . .
O1 O 0.4159(4) 0.2319(3) 0.1600(5) 0.111(2) Uani 1 1 d . U . . .
O2 O 0.4109(5) 0.3187(3) 0.1731(6) 0.149(3) Uani 1 1 d . U . . .
O3A O 0.3242(12) 0.5069(6) 0.7903(12) 0.118(3) Uani 0.5 1 d D U P A 1
O4B O 0.2852(9) 0.4497(6) 0.9255(10) 0.118(3) Uani 0.5 1 d D U P B 2
O5 O 0.3410(4) 0.0022(3) 0.8614(5) 0.120(2) Uani 1 1 d . U . . .
O6 O 0.3567(5) -0.0297(2) 0.7295(5) 0.120(2) Uani 1 1 d . U . . .
N1 N 0.3495(3) 0.2306(2) 0.4099(4) 0.0535(13) Uani 1 1 d . . . . .
N2 N 0.3470(3) 0.2878(2) 0.4171(4) 0.0537(13) Uani 1 1 d . . . . .
N7 N 0.4047(4) 0.2728(3) 0.2029(5) 0.0840(19) Uani 1 1 d . . . . .
N3 N 0.3163(3) 0.3570(2) 0.6670(4) 0.0633(15) Uani 1 1 d . . . . .
N4 N 0.3100(3) 0.3247(2) 0.7426(4) 0.0665(16) Uani 1 1 d . . . . .
N8B N 0.3009(9) 0.4566(5) 0.8487(10) 0.100(4) Uani 0.5 1 d D . P B 2
N5 N 0.3183(3) 0.1526(2) 0.7202(4) 0.0568(13) Uani 1 1 d . . . . .
N6 N 0.3333(3) 0.1315(2) 0.6378(4) 0.0540(13) Uani 1 1 d . . . . .
N9 N 0.3462(4) 0.0089(3) 0.7803(5) 0.087(2) Uani 1 1 d . . . . .
C1 C 0.4533(4) 0.1349(3) 0.3614(6) 0.084(2) Uani 1 1 d D . . . .
H1A H 0.458673 0.098418 0.337927 0.127 Uiso 1 1 calc GR . . . .
H1B H 0.457223 0.133308 0.429404 0.127 Uiso 1 1 calc GR . . . .
H1C H 0.490458 0.158548 0.350439 0.127 Uiso 1 1 calc GR . . . .
C2 C 0.3797(4) 0.1580(3) 0.3082(5) 0.0659(18) Uani 1 1 d D . . . .
H2A H 0.373315 0.154513 0.239171 0.079 Uiso 1 1 calc R . . . .
H2B H 0.342505 0.136267 0.324978 0.079 Uiso 1 1 calc R . . . .
C3 C 0.3710(3) 0.2172(2) 0.3320(4) 0.0530(15) Uani 1 1 d D . . . .
C4 C 0.3820(4) 0.2669(3) 0.2881(5) 0.0574(16) Uani 1 1 d . . . . .
C5 C 0.3670(3) 0.3103(2) 0.3437(5) 0.0582(17) Uani 1 1 d D . . . .
C6 C 0.3697(4) 0.3718(3) 0.3347(7) 0.085(2) Uani 1 1 d D . . . .
H6A H 0.336612 0.388436 0.366927 0.101 Uiso 1 1 calc R . . . .
H6B H 0.353860 0.381860 0.266873 0.101 Uiso 1 1 calc R . . . .
C7 C 0.4451(4) 0.3953(3) 0.3781(8) 0.110(3) Uani 1 1 d D . . . .
H7A H 0.478150 0.378997 0.346455 0.166 Uiso 1 1 calc GR . . . .
H7B H 0.460263 0.386889 0.445851 0.166 Uiso 1 1 calc GR . . . .
H7C H 0.444221 0.434680 0.369211 0.166 Uiso 1 1 calc GR . . . .
C8 C 0.4033(5) 0.4764(4) 0.6407(10) 0.143(5) Uani 1 1 d D . . . .
H8A H 0.405148 0.503744 0.592891 0.214 Uiso 1 1 calc GR . . . .
H8B H 0.435592 0.446601 0.637476 0.214 Uiso 1 1 calc GR . . . .
H8C H 0.417512 0.492919 0.703756 0.214 Uiso 1 1 calc GR . . . .
C9 C 0.3263(4) 0.4540(3) 0.6214(7) 0.096(3) Uani 1 1 d D . . . .
H9A H 0.294141 0.484257 0.625472 0.115 Uiso 1 1 calc R . . . .
H9B H 0.311371 0.439302 0.556229 0.115 Uiso 1 1 calc R . . . .
C10 C 0.3191(4) 0.4102(3) 0.6899(6) 0.074(2) Uani 1 1 d D . . . .
C11 C 0.3148(5) 0.4115(3) 0.7862(7) 0.091(3) Uani 1 1 d D . . . .
C12 C 0.3088(5) 0.3564(4) 0.8188(6) 0.090(3) Uani 1 1 d D . . . .
C13 C 0.2938(7) 0.3377(5) 0.9104(9) 0.152(5) Uani 1 1 d D U . . .
H13A H 0.331074 0.352793 0.963852 0.183 Uiso 0.5 1 calc R . P C 1
H13B H 0.248410 0.354044 0.913465 0.183 Uiso 0.5 1 calc R . P C 1
H13C H 0.268526 0.302614 0.898832 0.183 Uiso 0.5 1 calc R . P D 2
H13D H 0.261948 0.364385 0.928312 0.183 Uiso 0.5 1 calc R . P D 2
C14A C 0.2897(18) 0.2772(7) 0.9260(18) 0.187(9) Uani 0.5 1 d D U P E 1
H14A H 0.248297 0.262286 0.879722 0.281 Uiso 0.5 1 calc GR . P E 1
H14B H 0.285562 0.270451 0.990125 0.281 Uiso 0.5 1 calc GR . P E 1
H14C H 0.332536 0.259722 0.918110 0.281 Uiso 0.5 1 calc GR . P E 1
C14B C 0.3595(12) 0.3311(13) 0.9934(11) 0.187(9) Uani 0.5 1 d D U P E 2
H14D H 0.387034 0.299946 0.981637 0.281 Uiso 0.5 1 calc GR . P E 2
H14E H 0.345307 0.324977 1.051686 0.281 Uiso 0.5 1 calc GR . P E 2
H14F H 0.388412 0.363957 0.999998 0.281 Uiso 0.5 1 calc GR . P E 2
C15 C 0.3699(5) 0.1224(5) 0.9625(5) 0.117(4) Uani 1 1 d D . . . .
H15A H 0.396240 0.155826 0.959374 0.175 Uiso 1 1 calc GR . . . .
H15B H 0.400203 0.091003 0.961227 0.175 Uiso 1 1 calc GR . . . .
H15C H 0.355219 0.122043 1.021278 0.175 Uiso 1 1 calc GR . . . .
C16 C 0.3041(4) 0.1199(4) 0.8770(5) 0.084(2) Uani 1 1 d D . . . .
H16A H 0.273329 0.089942 0.886913 0.101 Uiso 1 1 calc R . . . .
H16B H 0.277259 0.154143 0.873968 0.101 Uiso 1 1 calc R . . . .
C17 C 0.3212(4) 0.1113(3) 0.7824(4) 0.0598(17) Uani 1 1 d D . . . .
C18 C 0.3397(4) 0.0632(3) 0.7402(5) 0.0588(17) Uani 1 1 d . . . . .
C19 C 0.3462(3) 0.0774(2) 0.6496(4) 0.0537(16) Uani 1 1 d D . . . .
C20 C 0.3649(4) 0.0447(3) 0.5722(5) 0.071(2) Uani 1 1 d D . . . .
H20A H 0.350678 0.065251 0.512037 0.085 Uiso 1 1 calc R . . . .
H20B H 0.337948 0.010281 0.563135 0.085 Uiso 1 1 calc R . . . .
C21 C 0.4459(4) 0.0316(4) 0.5956(7) 0.103(3) Uani 1 1 d D . . . .
H21A H 0.455814 0.012067 0.542401 0.155 Uiso 1 1 calc GR . . . .
H21B H 0.459587 0.009037 0.652664 0.155 Uiso 1 1 calc GR . . . .
H21C H 0.472921 0.065487 0.606455 0.155 Uiso 1 1 calc GR . . . .
S1A S 0.4924(11) 0.3173(6) 0.8806(12) 0.153(4) Uani 0.25 1 d D U P F -1
C22A C 0.4991(10) 0.2928(6) 0.7699(12) 0.092(5) Uani 0.25 1 d D U P F -1
C23A C 0.5040(17) 0.3226(6) 0.6890(14) 0.153(4) Uani 0.25 1 d G U P F -1
H23A H 0.503868 0.361053 0.690268 0.184 Uiso 0.25 1 calc R . P F -1
C24A C 0.5090(17) 0.2948(8) 0.6063(13) 0.086(3) Uani 0.25 1 d G U P F -1
H24A H 0.512228 0.314709 0.552233 0.103 Uiso 0.25 1 calc R . P F -1
C25A C 0.5092(15) 0.2373(9) 0.6045(13) 0.086(3) Uani 0.25 1 d G . P F -1
H25A H 0.512520 0.218691 0.549122 0.103 Uiso 0.25 1 calc R . P F -1
C26A C 0.5043(18) 0.2075(6) 0.6853(15) 0.086(3) Uani 0.25 1 d G . P F -1
H26A H 0.504450 0.169016 0.684048 0.103 Uiso 0.25 1 calc R . P F -1
C27A C 0.4993(14) 0.2353(6) 0.7680(12) 0.076(5) Uani 0.25 1 d DG U P F -1
C28A C 0.494(2) 0.2115(6) 0.8559(16) 0.086(3) Uani 0.25 1 d D . P F -1
H28A H 0.493923 0.173530 0.866502 0.103 Uiso 0.25 1 calc R . P F -1
C29A C 0.4898(17) 0.2504(8) 0.9243(13) 0.086(3) Uani 0.25 1 d D . P F -1
H29A H 0.485876 0.241956 0.985901 0.103 Uiso 0.25 1 calc R . P F -1
S1B S 0.4961(10) 0.3329(6) 0.8479(13) 0.153(4) Uani 0.25 1 d D U P G -2
C22B C 0.4986(8) 0.2879(6) 0.7570(12) 0.092(5) Uani 0.25 1 d D . P G -2
C23B C 0.5034(13) 0.3003(8) 0.6645(14) 0.153(4) Uani 0.25 1 d G U P G -2
H23B H 0.505637 0.336957 0.645873 0.184 Uiso 0.25 1 calc R . P G -2
C24B C 0.5048(14) 0.2578(10) 0.5996(12) 0.086(3) Uani 0.25 1 d G . P G -2
H24B H 0.507999 0.266121 0.537708 0.103 Uiso 0.25 1 calc R . P G -2
C25B C 0.5015(13) 0.2030(9) 0.6274(13) 0.086(3) Uani 0.25 1 d G . P G -2
H25B H 0.502415 0.174591 0.584062 0.103 Uiso 0.25 1 calc R . P G -2
C26B C 0.4967(13) 0.1906(6) 0.7200(13) 0.086(3) Uani 0.25 1 d G . P G -2
H26B H 0.494469 0.153896 0.738580 0.103 Uiso 0.25 1 calc R . P G -2
C27B C 0.4953(9) 0.2330(6) 0.7848(11) 0.076(5) Uani 0.25 1 d DG . P G -2
C28B C 0.4907(14) 0.2280(7) 0.8809(13) 0.086(3) Uani 0.25 1 d D . P G -2
H28B H 0.488131 0.194202 0.910890 0.103 Uiso 0.25 1 calc R . P G -2
C29B C 0.4904(13) 0.2790(8) 0.9261(12) 0.086(3) Uani 0.25 1 d D . P G -2
H29B H 0.487586 0.283595 0.989263 0.103 Uiso 0.25 1 calc R . P G -2
O4A O 0.3318(9) 0.4595(6) 0.9252(11) 0.118(3) Uani 0.5 1 d D U P A 1
N8A N 0.3306(10) 0.4645(5) 0.8395(10) 0.100(4) Uani 0.5 1 d D U P A 1
O3B O 0.3099(12) 0.5035(6) 0.8206(13) 0.118(3) Uani 0.5 1 d D U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag2 3.0912(7) 7_556 ?
Ag1 N1 2.071(5) . ?
Ag1 N6 2.067(5) . ?
Ag2 N2 2.068(5) . ?
Ag2 N3 2.076(6) . ?
Ag3 N4 2.092(5) . ?
Ag3 N5 2.086(5) . ?
O1 N7 1.214(9) . ?
O2 N7 1.207(9) . ?
O3A N8A 1.231(8) . ?
O4B N8B 1.232(8) . ?
O5 N9 1.206(8) . ?
O6 N9 1.233(9) . ?
N1 N2 1.388(7) . ?
N1 C3 1.334(8) . ?
N2 C5 1.330(8) . ?
N7 C4 1.412(9) . ?
N3 N4 1.369(8) . ?
N3 C10 1.323(8) . ?
N4 C12 1.340(9) . ?
N8B C11 1.481(11) . ?
N8B O3B 1.231(8) . ?
N5 N6 1.387(7) . ?
N5 C17 1.331(8) . ?
N6 C19 1.333(7) . ?
N9 C18 1.425(9) . ?
C1 C2 1.523(7) . ?
C2 C3 1.489(9) . ?
C3 C4 1.399(9) . ?
C4 C5 1.394(9) . ?
C5 C6 1.495(8) . ?
C6 C7 1.525(7) . ?
C8 C9 1.533(8) . ?
C9 C10 1.477(11) . ?
C10 C11 1.409(12) . ?
C11 C12 1.426(12) . ?
C11 N8A 1.481(11) . ?
C12 C13 1.491(15) . ?
C13 C14A 1.485(9) . ?
C13 C14B 1.496(9) . ?
C15 C16 1.511(7) . ?
C16 C17 1.495(9) . ?
C17 C18 1.400(9) . ?
C18 C19 1.383(8) . ?
C19 C20 1.485(9) . ?
C20 C21 1.537(7) . ?
S1A C22A 1.735(8) . ?
S1A C29A 1.740(9) . ?
C22A C23A 1.3900 . ?
C22A C27A 1.3900 . ?
C23A C24A 1.3900 . ?
C24A C25A 1.3900 . ?
C25A C26A 1.3900 . ?
C26A C27A 1.3900 . ?
C27A C28A 1.415(8) . ?
C28A C29A 1.379(9) . ?
S1B C22B 1.710(8) . ?
S1B C29B 1.743(9) . ?
C22B C23B 1.3900 . ?
C22B C27B 1.3900 . ?
C23B C24B 1.3900 . ?
C24B C25B 1.3900 . ?
C25B C26B 1.3900 . ?
C26B C27B 1.3900 . ?
C27B C28B 1.413(8) . ?
C28B C29B 1.393(9) . ?
O4A N8A 1.231(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 Ag2 96.32(15) . 7_556 ?
N6 Ag1 Ag2 87.65(15) . 7_556 ?
N6 Ag1 N1 175.9(2) . . ?
N2 Ag2 Ag1 97.67(15) . 7_556 ?
N2 Ag2 N3 177.3(2) . . ?
N3 Ag2 Ag1 85.02(16) . 7_556 ?
N5 Ag3 N4 177.9(2) . . ?
N2 N1 Ag1 119.8(4) . . ?
C3 N1 Ag1 130.2(4) . . ?
C3 N1 N2 109.2(5) . . ?
N1 N2 Ag2 118.6(4) . . ?
C5 N2 Ag2 131.8(4) . . ?
C5 N2 N1 108.9(5) . . ?
O1 N7 C4 119.7(7) . . ?
O2 N7 O1 121.3(8) . . ?
O2 N7 C4 118.9(8) . . ?
N4 N3 Ag2 121.2(4) . . ?
C10 N3 Ag2 127.4(6) . . ?
C10 N3 N4 111.1(6) . . ?
N3 N4 Ag3 120.3(4) . . ?
C12 N4 Ag3 129.1(6) . . ?
C12 N4 N3 110.4(6) . . ?
O4B N8B C11 124.7(13) . . ?
O3B N8B O4B 120.7(14) . . ?
O3B N8B C11 114.5(12) . . ?
N6 N5 Ag3 117.8(4) . . ?
C17 N5 Ag3 132.9(4) . . ?
C17 N5 N6 108.5(5) . . ?
N5 N6 Ag1 121.7(4) . . ?
C19 N6 Ag1 129.1(4) . . ?
C19 N6 N5 109.1(5) . . ?
O5 N9 O6 122.6(7) . . ?
O5 N9 C18 119.5(8) . . ?
O6 N9 C18 117.9(7) . . ?
C3 C2 C1 112.6(5) . . ?
N1 C3 C2 120.3(6) . . ?
N1 C3 C4 106.7(5) . . ?
C4 C3 C2 132.9(6) . . ?
C3 C4 N7 126.6(7) . . ?
C5 C4 N7 125.5(7) . . ?
C5 C4 C3 107.9(6) . . ?
N2 C5 C4 107.2(5) . . ?
N2 C5 C6 119.9(7) . . ?
C4 C5 C6 132.8(7) . . ?
C5 C6 C7 112.7(6) . . ?
C10 C9 C8 113.1(7) . . ?
N3 C10 C9 122.3(8) . . ?
N3 C10 C11 104.9(7) . . ?
C11 C10 C9 132.8(7) . . ?
C10 C11 N8B 132.8(9) . . ?
C10 C11 C12 109.4(6) . . ?
C10 C11 N8A 117.9(9) . . ?
C12 C11 N8B 116.5(10) . . ?
C12 C11 N8A 131.5(10) . . ?
N4 C12 C11 104.2(7) . . ?
N4 C12 C13 126.8(8) . . ?
C11 C12 C13 128.5(8) . . ?
C12 C13 C14B 114.4(12) . . ?
C14A C13 C12 117.5(12) . . ?
C17 C16 C15 113.8(6) . . ?
N5 C17 C16 121.8(7) . . ?
N5 C17 C18 107.5(5) . . ?
C18 C17 C16 130.7(6) . . ?
C17 C18 N9 126.4(6) . . ?
C19 C18 N9 126.0(6) . . ?
C19 C18 C17 107.5(5) . . ?
N6 C19 C18 107.5(5) . . ?
N6 C19 C20 120.1(6) . . ?
C18 C19 C20 132.4(6) . . ?
C19 C20 C21 112.4(6) . . ?
C22A S1A C29A 91.7(4) . . ?
C23A C22A S1A 128.9(5) . . ?
C23A C22A C27A 120.0 . . ?
C27A C22A S1A 111.1(5) . . ?
C24A C23A C22A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C22A C27A C28A 112.8(6) . . ?
C26A C27A C22A 120.0 . . ?
C26A C27A C28A 127.2(6) . . ?
C29A C28A C27A 113.1(6) . . ?
C28A C29A S1A 111.2(5) . . ?
C22B S1B C29B 92.1(4) . . ?
C23B C22B S1B 128.0(5) . . ?
C23B C22B C27B 120.0 . . ?
C27B C22B S1B 112.0(5) . . ?
C24B C23B C22B 120.0 . . ?
C23B C24B C25B 120.0 . . ?
C26B C25B C24B 120.0 . . ?
C27B C26B C25B 120.0 . . ?
C22B C27B C28B 112.5(6) . . ?
C26B C27B C22B 120.0 . . ?
C26B C27B C28B 127.5(6) . . ?
C29B C28B C27B 112.8(6) . . ?
C28B C29B S1B 110.6(5) . . ?
O3A N8A C11 116.6(13) . . ?
O3A N8A O4A 128.9(14) . . ?
O4A N8A C11 112.1(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
