#------------------------------------------------------------------------------
#$Date: 2021-03-05 04:00:24 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/62/7706223.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_7706223
loop_
_publ_author_name
'Zhan, Shun-Ze'
'Chen, Wei'
'Zheng, Ji'
'Ng, Seik Weng'
'Li, Dan'
_publ_section_title
;
 Luminescent polymorphic aggregates of trinuclear Cu(I)-pyrazolate tuned
 by intertrimeric CuNPy weak coordination bonds.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1733
_journal_page_last               1739
_journal_paper_doi               10.1039/d0dt03661g
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'Cu3 (C10 H10 N3 S)3, 0.5(C7 H8)'
_chemical_formula_sum            'C33.5 H34 Cu3 N9 S3'
_chemical_formula_weight         849.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-12-21 deposited with the CCDC.	2020-12-24 downloaded from the CCDC.
;
_cell_angle_alpha                103.592(3)
_cell_angle_beta                 98.639(3)
_cell_angle_gamma                92.783(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0679(3)
_cell_length_b                   12.1410(4)
_cell_length_c                   14.9936(5)
_cell_measurement_reflns_used    8781
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4810
_cell_measurement_theta_min      3.7730
_cell_volume                     1754.48(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.67a (Rigaku OD, 2020)'
_computing_data_collection
; 
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.
;
_computing_data_reduction        'CrysAlisPro 1.171.41.67a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4098
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14901
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.579
_diffrn_reflns_theta_min         3.396
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.020
_exptl_absorpt_correction_T_max  0.6881
_exptl_absorpt_correction_T_min  0.4316
_exptl_absorpt_correction_type   gaussian
_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_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         7801
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0285
_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)+(0.0322P)²+1.0605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0716
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6929
_reflns_number_total             7801
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03661g2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7706219--7706223.cif.'
_cod_original_formula_sum        'C33.50 H34 Cu3 N9 S3'
_cod_database_code               7706223
_shelx_shelxl_version_number     2018/3
_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_min   0.432
_shelx_estimated_absorpt_t_max   0.688
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Cu3 Cu 0.59121(2) 0.14094(2) 0.31112(2) 0.01508(7) Uani 1 1 d . . . . .
Cu2 Cu 0.38946(3) 0.22643(2) 0.14899(2) 0.01734(7) Uani 1 1 d . . . . .
Cu1 Cu 0.65826(3) 0.10603(2) 0.10085(2) 0.01540(7) Uani 1 1 d . . . . .
S1 S 0.14664(5) 0.30687(4) 0.47663(3) 0.01507(11) Uani 1 1 d . . . . .
S2 S 0.40553(5) 0.20177(4) -0.23488(3) 0.01600(11) Uani 1 1 d . . . . .
S3 S 1.12311(5) -0.00464(4) 0.31800(4) 0.01703(11) Uani 1 1 d . . . . .
N5 N 0.41631(16) 0.17637(14) 0.32852(11) 0.0126(3) Uani 1 1 d . . . . .
N4 N 0.33890(17) 0.22324(14) 0.26518(11) 0.0131(3) Uani 1 1 d . . . . .
N6 N 0.29760(18) 0.68330(15) 0.58784(13) 0.0195(4) Uani 1 1 d . . . . .
N2 N 0.41823(18) 0.18311(14) 0.02371(12) 0.0156(4) Uani 1 1 d . . . . .
N1 N 0.53912(18) 0.14008(14) 0.00629(12) 0.0159(4) Uani 1 1 d . . . . .
N3 N 0.5471(2) 0.57972(17) -0.18025(13) 0.0321(5) Uani 1 1 d . . . . .
N8 N 0.78525(17) 0.07683(14) 0.19382(11) 0.0144(3) Uani 1 1 d . . . . .
N7 N 0.75262(17) 0.08383(14) 0.28090(11) 0.0131(3) Uani 1 1 d . . . . .
N9 N 1.0750(2) -0.37928(17) 0.31940(16) 0.0330(5) Uani 1 1 d . . . . .
C15 C 0.4195(2) 0.14888(18) 0.48706(14) 0.0183(4) Uani 1 1 d . . . . .
H15A H 0.518217 0.159418 0.497242 0.028 Uiso 1 1 calc R U . . .
H15B H 0.390418 0.067576 0.473146 0.028 Uiso 1 1 calc R U . . .
H15C H 0.386665 0.188770 0.543219 0.028 Uiso 1 1 calc R U . . .
C14 C 0.3633(2) 0.19601(16) 0.40701(13) 0.0121(4) Uani 1 1 d . . . . .
C13 C 0.2507(2) 0.25684(16) 0.39524(13) 0.0126(4) Uani 1 1 d . . . . .
C12 C 0.2383(2) 0.27093(16) 0.30478(14) 0.0136(4) Uani 1 1 d . . . . .
C11 C 0.1351(2) 0.32843(18) 0.25376(15) 0.0198(4) Uani 1 1 d . . . . .
H11A H 0.161539 0.333288 0.194404 0.030 Uiso 1 1 calc R U . . .
H11B H 0.128925 0.405191 0.291440 0.030 Uiso 1 1 calc R U . . .
H11C H 0.047298 0.284521 0.241978 0.030 Uiso 1 1 calc R U . . .
C16 C 0.2062(2) 0.45221(16) 0.51696(13) 0.0134(4) Uani 1 1 d . . . . .
C17 C 0.3157(2) 0.49987(17) 0.48824(14) 0.0159(4) Uani 1 1 d . . . . .
H17 H 0.361417 0.454832 0.443701 0.019 Uiso 1 1 calc R U . . .
C18 C 0.3568(2) 0.61369(18) 0.52549(15) 0.0195(4) Uani 1 1 d . . . . .
H18 H 0.432225 0.644672 0.505465 0.023 Uiso 1 1 calc R U . . .
C19 C 0.1910(2) 0.63678(18) 0.61318(15) 0.0195(4) Uani 1 1 d . . . . .
H19 H 0.145900 0.684682 0.656442 0.023 Uiso 1 1 calc R U . . .
C20 C 0.1415(2) 0.52378(18) 0.58098(14) 0.0165(4) Uani 1 1 d . . . . .
H20 H 0.065321 0.495511 0.601927 0.020 Uiso 1 1 calc R U . . .
C5 C 0.2203(2) 0.2513(2) -0.06005(15) 0.0221(5) Uani 1 1 d . . . . .
H5A H 0.189905 0.261404 0.000252 0.033 Uiso 1 1 calc R U . . .
H5B H 0.155119 0.198292 -0.107958 0.033 Uiso 1 1 calc R U . . .
H5C H 0.227393 0.324862 -0.076061 0.033 Uiso 1 1 calc R U . . .
C4 C 0.3549(2) 0.20454(17) -0.05453(14) 0.0149(4) Uani 1 1 d . . . . .
C3 C 0.4352(2) 0.17680(17) -0.12363(13) 0.0141(4) Uani 1 1 d . . . . .
C2 C 0.5499(2) 0.13618(17) -0.08259(14) 0.0152(4) Uani 1 1 d . . . . .
C1 C 0.6686(2) 0.0930(2) -0.12351(15) 0.0225(5) Uani 1 1 d . . . . .
H1A H 0.732511 0.070969 -0.076077 0.034 Uiso 1 1 calc R U . . .
H1B H 0.712546 0.152823 -0.145683 0.034 Uiso 1 1 calc R U . . .
H1C H 0.638918 0.026739 -0.175771 0.034 Uiso 1 1 calc R U . . .
C6 C 0.4617(2) 0.34772(18) -0.21144(14) 0.0173(4) Uani 1 1 d . . . . .
C7 C 0.4381(2) 0.40544(19) -0.28135(14) 0.0204(5) Uani 1 1 d . . . . .
H7 H 0.391803 0.366843 -0.341436 0.024 Uiso 1 1 calc R U . . .
C8 C 0.4822(2) 0.51911(19) -0.26291(15) 0.0234(5) Uani 1 1 d . . . . .
H8 H 0.465467 0.556559 -0.311921 0.028 Uiso 1 1 calc R U . . .
C9 C 0.5686(4) 0.5229(2) -0.11413(18) 0.0525(9) Uani 1 1 d . . . . .
H9 H 0.614097 0.563820 -0.054464 0.063 Uiso 1 1 calc R U . . .
C10 C 0.5298(3) 0.4093(2) -0.12583(17) 0.0408(7) Uani 1 1 d . . . . .
H10 H 0.549580 0.373870 -0.075822 0.049 Uiso 1 1 calc R U . . .
C25 C 0.9776(2) 0.0319(2) 0.11055(15) 0.0259(5) Uani 1 1 d . . . . .
H25A H 0.910119 0.033160 0.056472 0.039 Uiso 1 1 calc R U . . .
H25B H 1.018057 -0.040836 0.099512 0.039 Uiso 1 1 calc R U . . .
H25C H 1.047974 0.094252 0.120381 0.039 Uiso 1 1 calc R U . . .
C24 C 0.9116(2) 0.04597(17) 0.19464(14) 0.0153(4) Uani 1 1 d . . . . .
C23 C 0.9618(2) 0.03267(16) 0.28261(14) 0.0138(4) Uani 1 1 d . . . . .
C22 C 0.8584(2) 0.05828(16) 0.33485(13) 0.0133(4) Uani 1 1 d . . . . .
C21 C 0.8557(2) 0.0597(2) 0.43428(14) 0.0213(5) Uani 1 1 d . . . . .
H21A H 0.779799 0.100617 0.454821 0.032 Uiso 1 1 calc R U . . .
H21B H 0.940255 0.098066 0.472578 0.032 Uiso 1 1 calc R U . . .
H21C H 0.845194 -0.018521 0.440804 0.032 Uiso 1 1 calc R U . . .
C26 C 1.0978(2) -0.15053(17) 0.31297(13) 0.0151(4) Uani 1 1 d . . . . .
C27 C 1.2119(2) -0.20955(19) 0.32489(15) 0.0218(5) Uani 1 1 d . . . . .
H27 H 1.299673 -0.173163 0.331081 0.026 Uiso 1 1 calc R U . . .
C28 C 1.1943(3) -0.3218(2) 0.32745(18) 0.0297(5) Uani 1 1 d . . . . .
H28 H 1.272735 -0.361265 0.335522 0.036 Uiso 1 1 calc R U . . .
C29 C 0.9667(3) -0.3214(2) 0.30555(18) 0.0282(5) Uani 1 1 d . . . . .
H29 H 0.880098 -0.360531 0.297837 0.034 Uiso 1 1 calc R U . . .
C30 C 0.9727(2) -0.20882(18) 0.30178(15) 0.0184(4) Uani 1 1 d . . . . .
H30 H 0.892529 -0.172163 0.291692 0.022 Uiso 1 1 calc R U . . .
C31 C 0.0478(6) 0.5539(5) 0.9826(4) 0.061(2) Uani 0.5 1 d DG U P A -1
C32 C -0.0358(6) 0.4780(5) 0.9095(3) 0.059(3) Uani 0.5 1 d G U P A -1
H32 H -0.034257 0.482325 0.847210 0.071 Uiso 0.5 1 calc R U P A -1
C33 C -0.1218(6) 0.3958(4) 0.9275(3) 0.078(3) Uani 0.5 1 d G U P A -1
H33 H -0.179037 0.343958 0.877589 0.093 Uiso 0.5 1 calc R U P A -1
C34 C -0.1242(6) 0.3895(4) 1.0187(4) 0.066(3) Uani 0.5 1 d G U P A -1
H34 H -0.182947 0.333329 1.031004 0.080 Uiso 0.5 1 calc R U P A -1
C35 C -0.0405(6) 0.4654(5) 1.0918(3) 0.0522(18) Uani 0.5 1 d G U P A -1
H35 H -0.042078 0.461067 1.154042 0.063 Uiso 0.5 1 calc R U P A -1
C36 C 0.0455(6) 0.5476(4) 1.0737(4) 0.063(3) Uani 0.5 1 d G U P A -1
H36 H 0.102703 0.599436 1.123665 0.076 Uiso 0.5 1 calc R U P A -1
C37 C 0.1386(12) 0.6391(10) 0.9557(7) 0.085(4) Uani 0.5 1 d D U P A -1
H37A H 0.085062 0.697785 0.937112 0.128 Uiso 0.5 1 calc R U P A -1
H37B H 0.180907 0.600304 0.903632 0.128 Uiso 0.5 1 calc R U P A -1
H37C H 0.208605 0.674647 1.008993 0.128 Uiso 0.5 1 calc R U P A -1
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'
N N 0.0061 0.0033 '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'
Cu Cu 0.3201 1.2651 '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
N7 Cu3 N5 170.84(7) . . ?
N7 Cu3 N6 93.76(7) . 2_666 ?
N5 Cu3 N6 95.40(6) . 2_666 ?
N4 Cu2 N2 162.62(7) . . ?
N4 Cu2 N3 98.23(7) . 2_665 ?
N2 Cu2 N3 99.04(7) . 2_665 ?
N1 Cu1 N8 176.75(8) . . ?
C13 S1 C16 102.08(9) . . ?
C3 S2 C6 101.67(10) . . ?
C23 S3 C26 103.82(10) . . ?
C14 N5 N4 108.42(15) . . ?
C14 N5 Cu3 128.97(14) . . ?
N4 N5 Cu3 119.50(13) . . ?
C12 N4 N5 108.29(16) . . ?
C12 N4 Cu2 129.67(14) . . ?
N5 N4 Cu2 121.75(12) . . ?
C19 N6 C18 115.87(18) . . ?
C19 N6 Cu3 117.70(13) . 2_666 ?
C18 N6 Cu3 123.36(15) . 2_666 ?
C4 N2 N1 108.14(16) . . ?
C4 N2 Cu2 132.18(14) . . ?
N1 N2 Cu2 118.37(12) . . ?
C2 N1 N2 108.56(16) . . ?
C2 N1 Cu1 130.96(15) . . ?
N2 N1 Cu1 120.39(13) . . ?
C9 N3 C8 115.6(2) . . ?
C9 N3 Cu2 121.19(16) . 2_665 ?
C8 N3 Cu2 123.17(16) . 2_665 ?
C24 N8 N7 108.24(16) . . ?
C24 N8 Cu1 132.29(14) . . ?
N7 N8 Cu1 119.46(13) . . ?
C22 N7 N8 108.43(16) . . ?
C22 N7 Cu3 130.26(14) . . ?
N8 N7 Cu3 120.78(13) . . ?
C28 N9 C29 115.8(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N5 C14 C13 108.65(17) . . ?
N5 C14 C15 121.25(17) . . ?
C13 C14 C15 129.97(18) . . ?
C14 C13 C12 105.82(17) . . ?
C14 C13 S1 127.57(16) . . ?
C12 C13 S1 126.61(15) . . ?
N4 C12 C13 108.81(17) . . ?
N4 C12 C11 121.62(18) . . ?
C13 C12 C11 129.56(18) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C16 C20 117.61(18) . . ?
C17 C16 S1 123.18(15) . . ?
C20 C16 S1 119.21(16) . . ?
C18 C17 C16 118.92(18) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
N6 C18 C17 124.4(2) . . ?
N6 C18 H18 117.8 . . ?
C17 C18 H18 117.8 . . ?
N6 C19 C20 124.70(19) . . ?
N6 C19 H19 117.7 . . ?
C20 C19 H19 117.7 . . ?
C19 C20 C16 118.5(2) . . ?
C19 C20 H20 120.8 . . ?
C16 C20 H20 120.8 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C4 C3 108.91(18) . . ?
N2 C4 C5 122.04(18) . . ?
C3 C4 C5 129.05(19) . . ?
C2 C3 C4 105.92(17) . . ?
C2 C3 S2 126.96(16) . . ?
C4 C3 S2 126.82(16) . . ?
N1 C2 C3 108.46(18) . . ?
N1 C2 C1 121.94(18) . . ?
C3 C2 C1 129.60(19) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C10 C6 C7 117.0(2) . . ?
C10 C6 S2 123.29(17) . . ?
C7 C6 S2 119.73(16) . . ?
C8 C7 C6 119.58(19) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
N3 C8 C7 123.9(2) . . ?
N3 C8 H8 118.0 . . ?
C7 C8 H8 118.0 . . ?
N3 C9 C10 124.9(2) . . ?
N3 C9 H9 117.6 . . ?
C10 C9 H9 117.6 . . ?
C9 C10 C6 119.0(2) . . ?
C9 C10 H10 120.5 . . ?
C6 C10 H10 120.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N8 C24 C23 108.83(18) . . ?
N8 C24 C25 121.47(19) . . ?
C23 C24 C25 129.70(19) . . ?
C24 C23 C22 105.59(17) . . ?
C24 C23 S3 125.70(16) . . ?
C22 C23 S3 128.69(16) . . ?
N7 C22 C23 108.91(17) . . ?
N7 C22 C21 121.57(18) . . ?
C23 C22 C21 129.52(18) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C30 C26 C27 118.2(2) . . ?
C30 C26 S3 124.22(16) . . ?
C27 C26 S3 117.54(17) . . ?
C28 C27 C26 118.4(2) . . ?
C28 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
N9 C28 C27 124.7(2) . . ?
N9 C28 H28 117.7 . . ?
C27 C28 H28 117.7 . . ?
N9 C29 C30 124.3(2) . . ?
N9 C29 H29 117.8 . . ?
C30 C29 H29 117.8 . . ?
C29 C30 C26 118.6(2) . . ?
C29 C30 H30 120.7 . . ?
C26 C30 H30 120.7 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 C37 116.0(6) . . ?
C36 C31 C37 124.0(6) . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
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
Cu3 N7 1.8734(16) . ?
Cu3 N5 1.8742(16) . ?
Cu3 N6 2.4168(18) 2_666 ?
Cu2 N4 1.8952(17) . ?
Cu2 N2 1.8982(17) . ?
Cu2 N3 2.326(2) 2_665 ?
Cu1 N1 1.8527(17) . ?
Cu1 N8 1.8559(17) . ?
S1 C13 1.7475(19) . ?
S1 C16 1.768(2) . ?
S2 C3 1.749(2) . ?
S2 C6 1.770(2) . ?
S3 C23 1.747(2) . ?
S3 C26 1.760(2) . ?
N5 C14 1.340(2) . ?
N5 N4 1.381(2) . ?
N4 C12 1.338(2) . ?
N6 C19 1.334(3) . ?
N6 C18 1.337(3) . ?
N2 C4 1.336(3) . ?
N2 N1 1.384(2) . ?
N1 C2 1.343(3) . ?
N3 C9 1.333(3) . ?
N3 C8 1.336(3) . ?
N8 C24 1.343(3) . ?
N8 N7 1.378(2) . ?
N7 C22 1.333(3) . ?
N9 C28 1.334(3) . ?
N9 C29 1.342(3) . ?
C15 C14 1.496(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 C13 1.394(3) . ?
C13 C12 1.395(3) . ?
C12 C11 1.494(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C16 C17 1.390(3) . ?
C16 C20 1.397(3) . ?
C17 C18 1.380(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.383(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C5 C4 1.493(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C4 C3 1.398(3) . ?
C3 C2 1.393(3) . ?
C2 C1 1.486(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C6 C10 1.383(3) . ?
C6 C7 1.390(3) . ?
C7 C8 1.379(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.378(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C25 C24 1.490(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 C23 1.389(3) . ?
C23 C22 1.399(3) . ?
C22 C21 1.491(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C26 C30 1.382(3) . ?
C26 C27 1.394(3) . ?
C27 C28 1.377(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.380(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C31 C37 1.511(8) . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 Cu3 N5 C14 -62.01(18) 2_666 . . . ?
N6 Cu3 N5 N4 95.59(14) 2_666 . . . ?
C14 N5 N4 C12 -0.3(2) . . . . ?
Cu3 N5 N4 C12 -162.13(13) . . . . ?
C14 N5 N4 Cu2 174.06(13) . . . . ?
Cu3 N5 N4 Cu2 12.26(19) . . . . ?
N2 Cu2 N4 C12 -108.2(3) . . . . ?
N3 Cu2 N4 C12 65.10(18) 2_665 . . . ?
N2 Cu2 N4 N5 78.7(3) . . . . ?
N3 Cu2 N4 N5 -107.97(15) 2_665 . . . ?
N4 Cu2 N2 C4 104.6(3) . . . . ?
N3 Cu2 N2 C4 -68.7(2) 2_665 . . . ?
N4 Cu2 N2 N1 -90.2(3) . . . . ?
N3 Cu2 N2 N1 96.48(15) 2_665 . . . ?
C4 N2 N1 C2 0.5(2) . . . . ?
Cu2 N2 N1 C2 -168.01(14) . . . . ?
C4 N2 N1 Cu1 177.38(13) . . . . ?
Cu2 N2 N1 Cu1 8.9(2) . . . . ?
C24 N8 N7 C22 0.4(2) . . . . ?
Cu1 N8 N7 C22 179.32(13) . . . . ?
C24 N8 N7 Cu3 172.91(13) . . . . ?
Cu1 N8 N7 Cu3 -8.2(2) . . . . ?
N6 Cu3 N7 C22 62.70(19) 2_666 . . . ?
N6 Cu3 N7 N8 -107.94(15) 2_666 . . . ?
N4 N5 C14 C13 -0.4(2) . . . . ?
Cu3 N5 C14 C13 159.17(14) . . . . ?
N4 N5 C14 C15 175.93(17) . . . . ?
Cu3 N5 C14 C15 -24.5(3) . . . . ?
N5 C14 C13 C12 0.9(2) . . . . ?
C15 C14 C13 C12 -175.0(2) . . . . ?
N5 C14 C13 S1 -178.58(15) . . . . ?
C15 C14 C13 S1 5.6(3) . . . . ?
C16 S1 C13 C14 101.02(19) . . . . ?
C16 S1 C13 C12 -78.33(19) . . . . ?
N5 N4 C12 C13 0.9(2) . . . . ?
Cu2 N4 C12 C13 -172.91(14) . . . . ?
N5 N4 C12 C11 -179.44(17) . . . . ?
Cu2 N4 C12 C11 6.8(3) . . . . ?
C14 C13 C12 N4 -1.1(2) . . . . ?
S1 C13 C12 N4 178.37(15) . . . . ?
C14 C13 C12 C11 179.3(2) . . . . ?
S1 C13 C12 C11 -1.3(3) . . . . ?
C13 S1 C16 C17 -3.52(19) . . . . ?
C13 S1 C16 C20 176.66(16) . . . . ?
C20 C16 C17 C18 1.5(3) . . . . ?
S1 C16 C17 C18 -178.36(16) . . . . ?
C19 N6 C18 C17 -0.8(3) . . . . ?
Cu3 N6 C18 C17 158.83(17) 2_666 . . . ?
C16 C17 C18 N6 -0.5(3) . . . . ?
C18 N6 C19 C20 1.3(3) . . . . ?
Cu3 N6 C19 C20 -159.59(17) 2_666 . . . ?
N6 C19 C20 C16 -0.3(3) . . . . ?
C17 C16 C20 C19 -1.1(3) . . . . ?
S1 C16 C20 C19 178.77(16) . . . . ?
N1 N2 C4 C3 -0.7(2) . . . . ?
Cu2 N2 C4 C3 165.60(15) . . . . ?
N1 N2 C4 C5 179.60(18) . . . . ?
Cu2 N2 C4 C5 -14.1(3) . . . . ?
N2 C4 C3 C2 0.7(2) . . . . ?
C5 C4 C3 C2 -179.7(2) . . . . ?
N2 C4 C3 S2 -173.41(15) . . . . ?
C5 C4 C3 S2 6.2(3) . . . . ?
C6 S2 C3 C2 -93.5(2) . . . . ?
C6 S2 C3 C4 79.3(2) . . . . ?
N2 N1 C2 C3 -0.1(2) . . . . ?
Cu1 N1 C2 C3 -176.52(15) . . . . ?
N2 N1 C2 C1 -179.55(18) . . . . ?
Cu1 N1 C2 C1 4.0(3) . . . . ?
C4 C3 C2 N1 -0.3(2) . . . . ?
S2 C3 C2 N1 173.72(15) . . . . ?
C4 C3 C2 C1 179.1(2) . . . . ?
S2 C3 C2 C1 -6.9(3) . . . . ?
C3 S2 C6 C10 9.0(2) . . . . ?
C3 S2 C6 C7 -171.26(18) . . . . ?
C10 C6 C7 C8 -0.1(3) . . . . ?
S2 C6 C7 C8 -179.85(17) . . . . ?
C9 N3 C8 C7 0.3(4) . . . . ?
Cu2 N3 C8 C7 -176.71(18) 2_665 . . . ?
C6 C7 C8 N3 -0.5(4) . . . . ?
C8 N3 C9 C10 0.4(5) . . . . ?
Cu2 N3 C9 C10 177.5(3) 2_665 . . . ?
N3 C9 C10 C6 -0.9(6) . . . . ?
C7 C6 C10 C9 0.8(4) . . . . ?
S2 C6 C10 C9 -179.5(3) . . . . ?
N7 N8 C24 C23 0.0(2) . . . . ?
Cu1 N8 C24 C23 -178.66(15) . . . . ?
N7 N8 C24 C25 -179.44(19) . . . . ?
Cu1 N8 C24 C25 1.9(3) . . . . ?
N8 C24 C23 C22 -0.5(2) . . . . ?
C25 C24 C23 C22 179.0(2) . . . . ?
N8 C24 C23 S3 -178.89(15) . . . . ?
C25 C24 C23 S3 0.5(3) . . . . ?
C26 S3 C23 C24 -100.80(19) . . . . ?
C26 S3 C23 C22 81.1(2) . . . . ?
N8 N7 C22 C23 -0.7(2) . . . . ?
Cu3 N7 C22 C23 -172.25(14) . . . . ?
N8 N7 C22 C21 179.17(18) . . . . ?
Cu3 N7 C22 C21 7.6(3) . . . . ?
C24 C23 C22 N7 0.7(2) . . . . ?
S3 C23 C22 N7 179.09(15) . . . . ?
C24 C23 C22 C21 -179.2(2) . . . . ?
S3 C23 C22 C21 -0.8(3) . . . . ?
C23 S3 C26 C30 -11.6(2) . . . . ?
C23 S3 C26 C27 171.13(16) . . . . ?
C30 C26 C27 C28 -1.8(3) . . . . ?
S3 C26 C27 C28 175.69(18) . . . . ?
C29 N9 C28 C27 1.8(4) . . . . ?
C26 C27 C28 N9 -0.1(4) . . . . ?
C28 N9 C29 C30 -1.7(4) . . . . ?
N9 C29 C30 C26 -0.1(4) . . . . ?
C27 C26 C30 C29 1.8(3) . . . . ?
S3 C26 C30 C29 -175.44(18) . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
C37 C31 C32 C33 179.4(9) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C37 C31 C36 C35 -179.3(10) . . . . ?
