#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:54:22 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262602 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/65/7706557.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7706557
loop_
_publ_author_name
'Yang, Lin'
'Wang, Lihong'
'Lv, Xingpu'
'Chen, Jing-Huo'
'Wang, Yang'
'Yang, Guang'
_publ_section_title
;
 Complexation of triangular silver(I) or copper(I) nitropyrazolates with
 dibenzothiophenes having potential use in adsorptive desulfurization.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2915
_journal_page_last               2927
_journal_paper_doi               10.1039/d0dt04037a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C21 H30 Cu3 N9 O6, C14 H12 S'
_chemical_formula_sum            'C35 H42 Cu3 N9 O6 S'
_chemical_formula_weight         907.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-09-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-08 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.4970(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8398(6)
_cell_length_b                   21.8537(10)
_cell_length_c                   14.0702(6)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    298.15(10)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      2.21
_cell_volume                     3904.7(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.15(10)
_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_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
_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_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_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
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.052
_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_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0357
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5489
_reflns_number_total             6899
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04037a2.cif
_cod_data_source_block           cu3(denpz)3-dmdbt
_cod_depositor_comments
'Adding full bibliography for 7706555--7706561.cif.'
_cod_database_code               7706557
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.819
_shelx_estimated_absorpt_t_min   0.724
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . . . .
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'
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) . . ?
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) . ?
