#------------------------------------------------------------------------------
#$Date: 2024-12-06 16:27:38 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/26/1572695.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_1572695
loop_
_publ_author_name
'Chang Liao, Nien-Chi'
'Basha, R. Sidick'
'Shih, Bo-Hao'
'Liu, Chia-Chun'
'Wang, Miao-Han'
'Lin, Po-Heng'
'Lee, Chin-Fa'
_publ_section_title
;
 Copper cluster complex-catalyzed C--S bond formation
;
_journal_issue                   22
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              6609
_journal_page_last               6620
_journal_paper_doi               10.1039/D4CY00968A
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C80 H88 Cu8 N22 O30, 2(N O3)'
_chemical_formula_sum            'C80 H88 Cu8 N24 O36'
_chemical_formula_weight         2470.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-12-18
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_audit_update_record
;
2022-12-20 deposited with the CCDC.	2024-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.638(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.249(4)
_cell_length_b                   24.663(4)
_cell_length_c                   19.015(3)
_cell_measurement_reflns_used    26315
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.03
_cell_volume                     9910(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0927
_diffrn_reflns_av_unetI/netI     0.1222
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26334
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.041
_diffrn_reflns_theta_max         25.041
_diffrn_reflns_theta_min         1.269
_exptl_absorpt_coefficient_mu    1.778
_exptl_absorpt_correction_T_max  0.9653
_exptl_absorpt_correction_T_min  0.5670
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green(dark)
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5024
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
TITL CH17587A OLEX2: imported from CIF
CELL   23.2490   24.6630   19.0150     90.00    114.64     90.00
SPGR C2/c
# Solvent Accessible Volume =       660
# Electrons Found in S.A.V. =       364
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.225 0.129 0.475 !       4.03 eA-3
C102 0.251 0.328 0.486 !       2.67 eA-3
C103 0.759 0.198 0.061 !       2.64 eA-3
C104 0.256 0.233 0.420 !       2.31 eA-3
C105 0.734 0.210 0.933 !       2.28 eA-3
C106 0.779 0.202-0.004 !       2.03 eA-3
C107 0.287 0.198 0.550 !       1.67 eA-3
C108 0.188 0.222 0.449 !       1.63 eA-3
C109 0.287 0.220 0.456 !       1.61 eA-3
Q110 0.157 0.009 0.830 !       1.52 eA-3
C111 0.203 0.259 0.467 !       1.48 eA-3
C112 0.221 0.316 0.519 !       1.47 eA-3
Q113 0.484 0.502 0.747 !       1.42 eA-3
C114 0.182 0.767 1.003 !       1.40 eA-3
C115 0.682 0.267 0.003 !       1.40 eA-3
Q116 0.205 0.198 0.422 !       1.37 eA-3
C117 0.841 0.146 0.050 !       1.29 eA-3
C118 0.250 0.230 0.504 !       1.29 eA-3
Q119 0.758 0.139 0.090 !       1.28 eA-3
C120 0.733 0.371 0.032 !       1.28 eA-3
C121 0.780 0.258 0.076 !       1.27 eA-3
Q122 0.286 0.155 0.562 !       1.25 eA-3
C123 0.210 0.216 0.439 !       1.22 eA-3
Q124 0.165 0.102 0.390 !       1.22 eA-3
Q125 0.264 0.010 0.483 !       1.19 eA-3
Q126 0.764 0.510 0.483 !       1.19 eA-3
Q127 0.163 0.255 0.484 !       1.19 eA-3
Q128 0.784 0.095 0.108 !       1.16 eA-3
Q129 0.697 0.243 0.905 !       1.14 eA-3
Q130 0.839 0.358 0.183 !       1.14 eA-3
Q131 0.767 0.387 0.018 !       1.13 eA-3
C132 0.213 0.353 0.486 !       1.13 eA-3
Q133 0.166 0.322 0.419 !       1.12 eA-3
C134 0.243 0.260 0.531 !       1.12 eA-3
Q135 0.783 0.176 0.943 !       1.11 eA-3
Q136 0.310 0.414 0.531 !       1.10 eA-3
Q137 0.609 0.315 0.328 !       1.10 eA-3
Q138 0.865 0.227 0.058 !       1.10 eA-3
Q139 0.340 0.323 0.590 !       1.10 eA-3
Q140 0.765 0.223 0.158 !       1.10 eA-3
Q141 0.187 0.246 0.342 !       1.09 eA-3
Q142 0.203 0.196 0.362 !       1.09 eA-3
Q143 0.229 0.385 0.404 !       1.09 eA-3
Q144 0.196 0.335 0.390 !       1.09 eA-3
Q145 0.805 0.310 0.347 !       1.09 eA-3
Q146 0.115 0.293 0.105 !       1.09 eA-3
Q147 0.828 0.311-0.003 !       1.07 eA-3
Q148 0.250 0.099 0.422 !       1.06 eA-3
C149 0.181 0.263 0.438 !       1.06 eA-3
Q150 0.538 0.361 0.876 !       1.06 eA-3
Q151 0.148 0.252 0.279 !       1.05 eA-3
Q152 0.361 0.282 0.747 !       1.03 eA-3
Q153 0.704 0.235 0.095 !       1.02 eA-3
Q154 1.000 0.273 0.252 !       1.02 eA-3
Q155 0.768 0.051 0.020 !       1.01 eA-3
Q156 0.168 0.363 0.440 !       1.00 eA-3
Q157 0.166 0.249 0.420 !       1.00 eA-3
Q158 0.772 0.366 0.940 !       0.99 eA-3
Q159 0.474 0.305 0.174 !       0.98 eA-3
Q160 0.696 0.109 0.654 !       0.98 eA-3
Q161 0.211 0.424 0.356 !       0.98 eA-3
Q162 0.905 0.234 0.185 !       0.98 eA-3
Q163 0.689 0.210 0.884 !       0.98 eA-3
Q164 0.257 0.327 0.641 !       0.97 eA-3
Q165 0.380 0.320 0.579 !       0.96 eA-3
Q166 0.312 0.181 0.519 !       0.96 eA-3
Q167 0.794 0.350 0.296 !       0.96 eA-3
Q168 0.203 0.352 0.153 !       0.96 eA-3
Q169 0.688 0.128 0.845 !       0.96 eA-3
Q170 0.460 0.181 0.797 !       0.93 eA-3
Q171 0.376 0.499 0.985 !       0.92 eA-3
Q172 0.335 0.283 0.621 !       0.92 eA-3
Q173 0.798 0.436 0.973 !       0.92 eA-3
Q174 0.797 0.281 0.139 !       0.91 eA-3
Q175 0.632 0.299 0.982 !       0.91 eA-3
Q176 0.220 0.482 0.075 !       0.90 eA-3
Q177 0.484 0.266 0.749 !       0.90 eA-3
Q178 0.898 0.196 0.277 !       0.89 eA-3
Q179 0.148 0.071-0.003 !       0.88 eA-3
Q180 1.002 0.280 0.703 !       0.88 eA-3
Q181 0.062 0.268 0.247 !       0.88 eA-3
Q182 0.687 0.013-0.001 !       0.88 eA-3
Q183 0.818 0.460 0.404 !       0.88 eA-3
Q184 0.039 0.243 0.267 !       0.87 eA-3
Q185 0.225 0.469 0.472 !       0.87 eA-3
Q186 1.000 0.180 0.253 !       0.87 eA-3
Q187 0.143 0.233 0.503 !       0.87 eA-3
Q188 0.826 0.142 0.126 !       0.87 eA-3
Q189 0.359 0.212 0.715 !       0.86 eA-3
Q190 0.859 0.712 0.715 !       0.86 eA-3
Q191 0.124 0.236 0.217 !       0.86 eA-3
Q192 0.915 0.315 0.255 !       0.86 eA-3
Q193 0.182 0.278 0.579 !       0.86 eA-3
Q194 0.782 0.476 0.940 !       0.85 eA-3
Q195 0.290 0.348 0.637 !       0.85 eA-3
Q196 0.790 0.848 0.637 !       0.85 eA-3
Q197 0.647 0.275 0.563 !       0.85 eA-3
Q198 0.844 0.166 0.985 !       0.85 eA-3
Q199 0.297 0.180 0.745 !       0.85 eA-3
;
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         8743
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1590
_refine_ls_R_factor_gt           0.0713
_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)+(0.1451P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.2546
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4422
_reflns_number_total             8743
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cy00968a2.cif
_cod_data_source_block           ch17587a_sq
_cod_depositor_comments
'Adding full bibliography for 1572694--1572696.cif.'
_cod_database_code               1572695
_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_max   0.965
_shelx_estimated_absorpt_t_min   0.567
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
N10 \\sim C39: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C40 \\sim N10: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C38 \\sim N10: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O12 \\sim C38: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O18' \\sim N11': within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
O17' \\sim N11': within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
O16' \\sim N11': within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
O16 \\sim N11: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O17 \\sim N11: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O18 \\sim N11: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O16') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: N11(0.55) N11'(0.45) O16(0.55) O17(0.55) O18(0.55) O16'(0.45)
 O17'(0.45) O18'(0.45)
 Fixed Uiso: H3A(0.127) H3B(0.127) H3C(0.127) H4(0.073) H5(0.078) H6(0.072)
 H8(0.066) H10(0.047) H12(0.057) H13(0.067) H14(0.061) H16A(0.124) H16B(0.124)
 H16C(0.124) H20A(0.097) H20B(0.097) H20C(0.097) H21(0.076) H22(0.078)
 H23(0.072) H25(0.06) H27(0.055) H29(0.073) H30(0.077) H31(0.073) H35(0.082)
 H36A(0.156) H36B(0.156) H36C(0.156) H37A(0.156) H37B(0.156) H37C(0.156)
 H38(0.232) H39A(0.148) H39B(0.148) H39C(0.148) H40A(0.185) H40B(0.185)
 H40C(0.185)
 Fixed X: H3A(0.511901) H3B(0.528801) H3C(0.5842) H4(0.6316) H5(0.690201)
 H6(0.6749) H8(0.619901) H10(0.397901) H12(0.320801) H13(0.2649) H14(0.2885)
 H16A(0.365701) H16B(0.303901) H16C(0.368501) H20A(0.685801) H20B(0.695701)
 H20C(0.7071) H21(0.679) H22(0.653901) H23(0.565901) H25(0.4819) H27(0.2753)
 H29(0.255) H30(0.2647) H31(0.3204) H35(0.454) H36A(0.353601) H36B(0.3738)
 H36C(0.4267) H37A(0.322701) H37B(0.372399) H37C(0.320001) H38(0.4526)
 H39A(0.563201) H39B(0.5143) H39C(0.572) H40A(0.5241) H40B(0.5107) H40C(0.4532)
 N11(0.3254) N11'(0.3255)
 Fixed Y: H3A(-0.224001) H3B(-0.215601) H3C(-0.2193) H4(-0.176099) H5(-
 0.116199) H6(-0.025401) H8(0.0516) H10(0.073) H12(0.0716) H13(0.108701)
 H14(0.197301) H16A(0.322901) H16B(0.285399) H16C(0.2627) H20A(0.193901)
 H20B(0.253901) H20C(0.242) H21(0.311901) H22(0.402399) H23(0.4409) H25(0.4407)
 H27(0.4713) H29(0.5498) H30(0.641901) H31(0.6975) H35(-0.0791) H36A(-0.146199)
 H36B(-0.153601) H36C(-0.1525) H37A(-0.0734) H37B(-0.024501) H37C(-0.027401)
 H38(0.6043) H39A(0.5784) H39B(0.5301) H39C(0.5398) H40A(0.661302)
 H40B(0.668001) H40C(0.658001)
 Fixed Z: H3A(0.392) H3B(0.481999) H3C(0.4531) H4(0.563301) H5(0.662301)
 H6(0.6485) H8(0.5782) H10(0.2244) H12(0.098101) H13(-0.0214) H14(-0.0466)
 H16A(-0.019601) H16B(-0.0497) H16C(-0.0493) H20A(0.2284) H20B(0.2637)
 H20C(0.1878) H21(0.119101) H22(0.0827) H23(0.0899) H25(0.127301) H27(0.2701)
 H29(0.325601) H30(0.3525) H31(0.3024) H35(0.312) H36A(0.1446) H36B(0.235499)
 H36C(0.2023) H37A(0.0991) H37B(0.123001) H37C(0.1569) H38(0.166201)
 H39A(0.061301) H39B(0.050301) H39C(0.1327) H40A(0.068201) H40B(0.143801)
 H40C(0.061301)
4.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N7(H7)
4.b Fitted hexagon refined as free rotating group:
 C1(C2,C4,C5,C6,C7), C17(C11,C12,C13,C14,C15), C18(C24,C23,C22,C21,C19),
 C29(C28,C34,C32,C31,C30)
4.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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'
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 0.5661(3) -0.0622(2) 0.4795(3) 0.056(3) Uani 1 1 d . . . . .
C2 C 0.5762(3) -0.1179(2) 0.4883(4) 0.053(3) Uani 1 1 d G . . . .
C4 C 0.6227(3) -0.13851(17) 0.5562(4) 0.060(3) Uani 1 1 d G . . . .
C5 C 0.6591(3) -0.1035(3) 0.6154(3) 0.066(3) Uani 1 1 d G . . . .
C6 C 0.6490(3) -0.0479(2) 0.6066(4) 0.060(3) Uani 1 1 d G . . . .
C7 C 0.6025(3) -0.02726(17) 0.5387(4) 0.058(3) Uani 1 1 d G . . . .
C3 C 0.5411(7) -0.2067(4) 0.4393(8) 0.085(4) Uani 1 1 d . . . . .
H3A H 0.511901 -0.224001 0.392000 0.127 Uiso 1 1 d . . . . .
H3B H 0.528801 -0.215601 0.481999 0.127 Uiso 1 1 d . . . . .
H3C H 0.584200 -0.219300 0.453100 0.127 Uiso 1 1 d . . . . .
H4 H 0.631600 -0.176099 0.563301 0.073 Uiso 1 1 d . . . . .
H5 H 0.690201 -0.116199 0.662301 0.078 Uiso 1 1 d . . . . .
H6 H 0.674900 -0.025401 0.648500 0.072 Uiso 1 1 d . . . . .
C8 C 0.5948(5) 0.0305(4) 0.5357(6) 0.054(3) Uani 1 1 d . . . . .
H8 H 0.619901 0.051600 0.578200 0.066 Uiso 1 1 d . . . . .
C9 C 0.5113(4) 0.1359(3) 0.4115(6) 0.040(2) Uani 1 1 d . . . . .
C10 C 0.4048(4) 0.1111(3) 0.2228(6) 0.041(2) Uani 1 1 d . . . . .
H10 H 0.397901 0.073000 0.224400 0.047 Uiso 1 1 d . . . . .
H12 H 0.320801 0.071600 0.098101 0.057 Uiso 1 1 d . . . . .
H13 H 0.264900 0.108701 -0.021400 0.067 Uiso 1 1 d . . . . .
H14 H 0.288500 0.197301 -0.046600 0.061 Uiso 1 1 d . . . . .
C16 C 0.3505(7) 0.2861(5) -0.0224(7) 0.079(4) Uani 1 1 d . . . . .
H16A H 0.365701 0.322901 -0.019601 0.124 Uiso 1 1 d . . . . .
H16B H 0.303901 0.285399 -0.049700 0.124 Uiso 1 1 d . . . . .
H16C H 0.368501 0.262700 -0.049300 0.124 Uiso 1 1 d . . . . .
C17 C 0.3820(3) 0.19314(19) 0.1363(3) 0.038(2) Uani 1 1 d . . . . .
C11 C 0.3709(3) 0.1397(2) 0.1505(3) 0.038(2) Uani 1 1 d G . . . .
C12 C 0.3283(3) 0.10818(17) 0.0911(4) 0.048(3) Uani 1 1 d G . . . .
C13 C 0.2967(3) 0.1300(2) 0.0175(3) 0.054(3) Uani 1 1 d G . . . .
C14 C 0.3078(3) 0.1834(2) 0.0033(3) 0.049(3) Uani 1 1 d G . . . .
C15 C 0.3505(3) 0.21497(17) 0.0627(3) 0.046(3) Uani 1 1 d G . . . .
C18 C 0.5502(3) 0.3199(2) 0.1486(4) 0.044(2) Uani 1 1 d . . . . .
C24 C 0.5353(3) 0.3739(2) 0.1280(4) 0.041(2) Uani 1 1 d G . . . .
C23 C 0.5738(3) 0.40495(18) 0.1043(4) 0.058(3) Uani 1 1 d G . . . .
C22 C 0.6273(3) 0.3820(3) 0.1010(4) 0.066(3) Uani 1 1 d G . . . .
C21 C 0.6422(3) 0.3281(3) 0.1216(4) 0.064(3) Uani 1 1 d G . . . .
C19 C 0.6037(3) 0.29701(18) 0.1454(4) 0.045(2) Uani 1 1 d G . . . .
C20 C 0.6818(5) 0.2333(4) 0.2164(7) 0.066(3) Uani 1 1 d . . . . .
H20A H 0.685801 0.193901 0.228400 0.097 Uiso 1 1 d . . . . .
H20B H 0.695701 0.253901 0.263700 0.097 Uiso 1 1 d . . . . .
H20C H 0.707100 0.242000 0.187800 0.097 Uiso 1 1 d . . . . .
H21 H 0.679000 0.311901 0.119101 0.076 Uiso 1 1 d . . . . .
H22 H 0.653901 0.402399 0.082700 0.078 Uiso 1 1 d . . . . .
H23 H 0.565901 0.440900 0.089900 0.072 Uiso 1 1 d . . . . .
C25 C 0.4840(5) 0.4026(3) 0.1364(6) 0.049(3) Uani 1 1 d . . . . .
H25 H 0.481900 0.440700 0.127301 0.060 Uiso 1 1 d . . . . .
C26 C 0.3589(5) 0.3810(4) 0.1845(6) 0.049(3) Uani 1 1 d . . . . .
C27 C 0.3003(4) 0.4902(4) 0.2499(6) 0.045(2) Uani 1 1 d . . . . .
H27 H 0.275300 0.471300 0.270100 0.055 Uiso 1 1 d . . . . .
C29 C 0.2781(3) 0.5708(3) 0.3060(4) 0.060(3) Uani 1 1 d . . . . .
C28 C 0.3066(3) 0.54838(18) 0.2614(4) 0.048(3) Uani 1 1 d G . . . .
C34 C 0.3400(3) 0.5813(2) 0.2321(4) 0.057(3) Uani 1 1 d G . . . .
C32 C 0.3449(3) 0.6366(2) 0.2475(4) 0.056(3) Uani 1 1 d G . . . .
C31 C 0.3164(3) 0.65903(19) 0.2921(4) 0.061(3) Uani 1 1 d G . . . .
C30 C 0.2830(3) 0.6261(3) 0.3213(4) 0.064(3) Uani 1 1 d G . . . .
H29 H 0.255000 0.549800 0.325601 0.073 Uiso 1 1 d . . . . .
H30 H 0.264700 0.641901 0.352500 0.077 Uiso 1 1 d . . . . .
H31 H 0.320400 0.697500 0.302400 0.073 Uiso 1 1 d . . . . .
C33 C 0.3839(7) 0.7245(4) 0.2298(9) 0.095(5) Uani 1 1 d . . . . .
H33A H 0.342382 0.740735 0.199493 0.142 Uiso 1 1 calc GR . . . .
H33B H 0.415024 0.739570 0.212786 0.142 Uiso 1 1 calc GR . . . .
H33C H 0.396889 0.732725 0.284771 0.142 Uiso 1 1 calc GR . . . .
C35 C 0.4284(6) -0.0576(4) 0.2693(7) 0.066(3) Uani 1 1 d . . . . .
H35 H 0.454000 -0.079100 0.312000 0.082 Uiso 1 1 d . . . . .
C36 C 0.3865(8) -0.1385(5) 0.1973(8) 0.099(5) Uani 1 1 d . . . . .
H36A H 0.353601 -0.146199 0.144600 0.156 Uiso 1 1 d . . . . .
H36B H 0.373800 -0.153601 0.235499 0.156 Uiso 1 1 d . . . . .
H36C H 0.426700 -0.152500 0.202300 0.156 Uiso 1 1 d . . . . .
C37 C 0.3464(8) -0.0494(5) 0.1416(8) 0.111(6) Uani 1 1 d . . . . .
H37A H 0.322701 -0.073400 0.099100 0.156 Uiso 1 1 d . . . . .
H37B H 0.372399 -0.024501 0.123001 0.156 Uiso 1 1 d . . . . .
H37C H 0.320001 -0.027401 0.156900 0.156 Uiso 1 1 d . . . . .
C38 C 0.4698(10) 0.5730(7) 0.1443(13) 0.138(4) Uani 1 1 d . U . . .
H38 H 0.452600 0.604300 0.166201 0.232 Uiso 1 1 d . . . . .
C39 C 0.5396(7) 0.5592(6) 0.0852(11) 0.115(5) Uani 1 1 d . U . . .
H39A H 0.563201 0.578400 0.061301 0.148 Uiso 1 1 d . . . . .
H39B H 0.514300 0.530100 0.050301 0.148 Uiso 1 1 d . . . . .
H39C H 0.572000 0.539800 0.132700 0.148 Uiso 1 1 d . . . . .
C40 C 0.4986(8) 0.6496(6) 0.0959(12) 0.151(7) Uani 1 1 d . U . . .
H40A H 0.524100 0.661302 0.068201 0.185 Uiso 1 1 d . . . . .
H40B H 0.510700 0.668001 0.143801 0.185 Uiso 1 1 d . . . . .
H40C H 0.453200 0.658001 0.061301 0.185 Uiso 1 1 d . . . . .
N1 N 0.5535(3) 0.0551(3) 0.4743(4) 0.044(2) Uani 1 1 d . . . . .
N2 N 0.5501(4) 0.1116(3) 0.4782(5) 0.050(2) Uani 1 1 d . . . . .
H2 H 0.571709 0.129953 0.520830 0.060 Uiso 1 1 calc R . . . .
N3 N 0.4791(3) 0.1030(3) 0.3519(4) 0.0387(19) Uani 1 1 d . . . . .
N4 N 0.4452(3) 0.1338(3) 0.2862(4) 0.0382(18) Uani 1 1 d . . . . .
N5 N 0.4421(4) 0.3803(3) 0.1551(4) 0.042(2) Uani 1 1 d . . . . .
N6 N 0.3987(4) 0.4122(3) 0.1685(5) 0.046(2) Uani 1 1 d . . . . .
N7 N 0.3178(4) 0.4078(3) 0.2051(5) 0.050(2) Uani 1 1 d . . . . .
H7 H 0.287410 0.391317 0.213000 0.060 Uiso 1 1 calc R . . . .
N8 N 0.3271(4) 0.4633(3) 0.2130(5) 0.049(2) Uani 1 1 d . . . . .
N9 N 0.3904(5) -0.0801(3) 0.2053(6) 0.067(3) Uani 1 1 d . . . . .
N10 N 0.5036(7) 0.5937(5) 0.1061(9) 0.123(4) Uani 1 1 d . U . . .
N11 N 0.325400 0.5023(18) 0.010(3) 0.088(6) Uani 0.55 1 d . U P A 1
N11' N 0.325500 0.496(3) -0.002(3) 0.106(8) Uani 0.45 1 d . U P B 2
N12 N 0.6694(5) 0.1541(4) 0.6667(6) 0.064(3) Uani 1 1 d . . . . .
O1 O 0.5231(3) -0.0456(2) 0.4130(4) 0.065(2) Uani 1 1 d . . . . .
O2 O 0.5386(4) -0.1498(3) 0.4288(4) 0.067(2) Uani 1 1 d . . . . .
O3 O 0.5082(3) 0.1873(2) 0.4098(3) 0.0407(16) Uani 1 1 d . . . . .
O4 O 0.4237(3) 0.2265(2) 0.1940(3) 0.0377(15) Uani 1 1 d . . . . .
O5 O 0.3679(3) 0.2661(2) 0.0531(4) 0.0516(18) Uani 1 1 d . . . . .
O6 O 0.5142(3) 0.2880(2) 0.1735(4) 0.0388(15) Uani 1 1 d . . . . .
O7 O 0.6168(3) 0.2449(2) 0.1691(4) 0.0461(17) Uani 1 1 d . . . . .
O8 O 0.3571(3) 0.3297(2) 0.1823(4) 0.0466(17) Uani 1 1 d . . . . .
O9 O 0.3802(4) 0.6667(3) 0.2187(5) 0.074(2) Uani 1 1 d . . . . .
O10 O 0.3696(4) 0.5631(3) 0.1908(5) 0.069(2) Uani 1 1 d . . . . .
O11 O 0.4347(3) -0.0066(2) 0.2793(4) 0.064(2) Uani 1 1 d . . . . .
O12 O 0.4643(6) 0.5204(4) 0.1539(8) 0.145(4) Uani 1 1 d . U . . .
O13 O 0.6140(4) 0.1652(3) 0.6222(5) 0.076(2) Uani 1 1 d . . . . .
O14 O 0.7082(5) 0.1883(4) 0.6956(6) 0.122(4) Uani 1 1 d . . . . .
O15 O 0.6861(4) 0.1059(4) 0.6805(6) 0.101(3) Uani 1 1 d . . . . .
O16 O 0.3814(8) 0.5066(6) 0.0635(10) 0.083(4) Uani 0.55 1 d . U P A 1
O17 O 0.2804(11) 0.4906(9) 0.0206(14) 0.104(8) Uani 0.55 1 d . U P A 1
O18 O 0.3208(12) 0.5149(9) -0.0580(14) 0.109(7) Uani 0.55 1 d . U P A 1
O16' O 0.3108(13) 0.4951(13) 0.0497(16) 0.092(7) Uani 0.45 1 d . U P B 2
O17' O 0.2799(12) 0.5189(13) -0.0661(18) 0.111(9) Uani 0.45 1 d . U P B 2
O18' O 0.3668(13) 0.4645(13) -0.0038(16) 0.152(9) Uani 0.45 1 d . U P B 2
Cu1 Cu 0.49522(6) 0.02503(4) 0.37733(7) 0.0484(4) Uani 1 1 d . . . . .
Cu2 Cu 0.46036(5) 0.21080(4) 0.30384(7) 0.0380(3) Uani 1 1 d . . . . .
Cu3 Cu 0.43139(5) 0.30354(4) 0.16841(7) 0.0399(3) Uani 1 1 d . . . . .
Cu4 Cu 0.38352(8) 0.49114(5) 0.16928(9) 0.0654(5) 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 0.0030 0.0020 '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 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C7 120.0 . . ?
O1 C1 C2 116.6(5) . . ?
O1 C1 C7 123.3(5) . . ?
C4 C2 C1 120.0 . . ?
O2 C2 C1 117.0(5) . . ?
O2 C2 C4 123.0(5) . . ?
C2 C4 C5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C1 C7 C8 124.1(6) . . ?
C6 C7 C1 120.0 . . ?
C6 C7 C8 115.8(6) . . ?
N1 C8 C7 121.8(9) . . ?
N3 C9 N2 116.4(8) . . ?
O3 C9 N2 118.3(8) . . ?
O3 C9 N3 125.3(8) . . ?
N4 C10 C11 124.2(7) . . ?
C11 C17 C15 120.0 . . ?
O4 C17 C11 122.1(4) . . ?
O4 C17 C15 117.9(4) . . ?
C17 C11 C10 125.0(5) . . ?
C12 C11 C10 114.8(5) . . ?
C12 C11 C17 120.0 . . ?
C11 C12 C13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C14 C15 C17 120.0 . . ?
O5 C15 C17 115.6(5) . . ?
O5 C15 C14 124.2(5) . . ?
C24 C18 C19 120.0 . . ?
O6 C18 C24 122.1(5) . . ?
O6 C18 C19 117.9(5) . . ?
C18 C24 C23 120.0 . . ?
C18 C24 C25 123.8(6) . . ?
C23 C24 C25 115.9(6) . . ?
C22 C23 C24 120.0 . . ?
C23 C22 C21 120.0 . . ?
C22 C21 C19 120.0 . . ?
C21 C19 C18 120.0 . . ?
O7 C19 C18 116.9(5) . . ?
O7 C19 C21 123.0(5) . . ?
N5 C25 C24 124.8(8) . . ?
N6 C26 N7 115.2(8) . . ?
O8 C26 N6 126.0(9) . . ?
O8 C26 N7 118.8(10) . . ?
N8 C27 C28 123.1(9) . . ?
C28 C29 C30 120.0 . . ?
C29 C28 C27 116.2(6) . . ?
C29 C28 C34 120.0 . . ?
C34 C28 C27 123.8(6) . . ?
C32 C34 C28 120.0 . . ?
O10 C34 C28 123.8(5) . . ?
O10 C34 C32 116.2(5) . . ?
C34 C32 C31 120.0 . . ?
O9 C32 C34 117.1(6) . . ?
O9 C32 C31 122.9(6) . . ?
C30 C31 C32 120.0 . . ?
C31 C30 C29 120.0 . . ?
O11 C35 N9 123.7(10) . . ?
O12 C38 N10 123.1(17) . . ?
C8 N1 N2 116.7(8) . . ?
C8 N1 Cu1 129.6(7) . . ?
N2 N1 Cu1 113.7(5) . . ?
C9 N2 N1 114.9(7) . . ?
C9 N3 N4 109.6(7) . . ?
C9 N3 Cu1 113.5(6) . . ?
N4 N3 Cu1 136.7(6) . . ?
C10 N4 N3 120.9(7) . . ?
C10 N4 Cu2 126.2(6) . . ?
N3 N4 Cu2 112.7(5) . . ?
C25 N5 N6 120.0(8) . . ?
C25 N5 Cu3 127.2(6) . . ?
N6 N5 Cu3 112.8(6) . . ?
C26 N6 N5 110.0(7) . . ?
C26 N6 Cu4 115.1(6) . . ?
N5 N6 Cu4 134.9(6) . . ?
C26 N7 N8 114.7(8) . . ?
C27 N8 N7 118.3(9) . . ?
C27 N8 Cu4 127.7(7) . . ?
N7 N8 Cu4 113.9(6) . . ?
C35 N9 C36 120.9(11) . . ?
C35 N9 C37 122.4(9) . . ?
C37 N9 C36 116.5(10) . . ?
C38 N10 C40 114.2(17) . . ?
C39 N10 C38 118.7(16) . . ?
C39 N10 C40 127.0(18) . . ?
O16 N11 O18 114(3) . . ?
O17 N11 O16 124(5) . . ?
O17 N11 O18 122(3) . . ?
O16' N11' O17' 111(3) . . ?
O16' N11' O18' 121(7) . . ?
O18' N11' O17' 125(5) . . ?
O13 N12 O15 119.9(10) . . ?
O14 N12 O13 122.0(12) . . ?
O14 N12 O15 118.1(11) . . ?
C1 O1 Cu1 130.3(5) . . ?
C2 O2 C3 118.9(8) . . ?
C9 O3 Cu2 109.0(6) . . ?
C17 O4 Cu2 125.5(4) . . ?
C17 O4 Cu3 118.5(4) . . ?
Cu2 O4 Cu3 114.2(3) . . ?
C16 O5 Cu3 129.6(6) . . ?
C15 O5 C16 119.1(7) . . ?
C15 O5 Cu3 111.0(4) . . ?
C18 O6 Cu2 117.1(4) . 2_655 ?
C18 O6 Cu3 127.6(4) . . ?
Cu3 O6 Cu2 113.8(3) . 2_655 ?
C19 O7 C20 115.6(7) . . ?
C19 O7 Cu2 110.1(5) . 2_655 ?
C20 O7 Cu2 121.4(6) . 2_655 ?
C26 O8 Cu3 108.3(6) . . ?
C32 O9 C33 118.9(9) . . ?
C34 O10 Cu4 129.0(6) . . ?
C35 O11 Cu1 121.7(7) . . ?
C38 O12 Cu4 119.3(12) . . ?
N11 O16 Cu4 112(3) . . ?
N11' O16' Cu4 120.3(19) . . ?
N1 Cu1 N3 81.1(3) . . ?
N1 Cu1 O11 178.8(3) . . ?
O1 Cu1 N1 90.7(3) . . ?
O1 Cu1 N3 171.0(3) . . ?
O1 Cu1 O11 88.7(3) . . ?
O11 Cu1 N3 99.5(3) . . ?
N4 Cu2 O3 82.6(3) . . ?
N4 Cu2 O4 92.4(3) . . ?
N4 Cu2 O6 173.8(3) . 2_655 ?
N4 Cu2 O7 107.7(3) . 2_655 ?
O3 Cu2 O6 94.1(2) . 2_655 ?
O3 Cu2 O7 92.4(2) . 2_655 ?
O4 Cu2 O3 169.5(3) . . ?
O4 Cu2 O6 90.0(2) . 2_655 ?
O4 Cu2 O7 98.0(2) . 2_655 ?
O6 Cu2 O7 77.5(2) 2_655 2_655 ?
N5 Cu3 O4 173.9(3) . . ?
N5 Cu3 O5 109.8(3) . . ?
N5 Cu3 O8 82.2(3) . . ?
O4 Cu3 O5 76.0(2) . . ?
O6 Cu3 N5 91.2(3) . . ?
O6 Cu3 O4 89.3(2) . . ?
O6 Cu3 O5 101.7(3) . . ?
O6 Cu3 O8 167.6(3) . . ?
O8 Cu3 O4 96.1(3) . . ?
O8 Cu3 O5 90.5(3) . . ?
N6 Cu4 O12 99.3(4) . . ?
N6 Cu4 O16 96.2(5) . . ?
N6 Cu4 O16' 95.7(8) . . ?
N8 Cu4 N6 79.0(3) . . ?
N8 Cu4 O12 164.1(5) . . ?
N8 Cu4 O16 138.4(5) . . ?
N8 Cu4 O16' 95.4(9) . . ?
O10 Cu4 N6 167.9(3) . . ?
O10 Cu4 N8 91.9(3) . . ?
O10 Cu4 O12 87.3(4) . . ?
O10 Cu4 O16 95.9(5) . . ?
O10 Cu4 O16' 93.1(8) . . ?
O12 Cu4 O16' 100.6(9) . . ?
O16 Cu4 O12 57.4(6) . . ?
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 1.3900 . ?
C1 C7 1.3900 . ?
C1 O1 1.309(8) . ?
C2 C4 1.3900 . ?
C2 O2 1.356(8) . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C7 C8 1.434(10) . ?
C3 O2 1.417(11) . ?
C8 N1 1.311(11) . ?
C9 N2 1.352(11) . ?
C9 N3 1.339(11) . ?
C9 O3 1.269(10) . ?
C10 C11 1.451(10) . ?
C10 N4 1.306(11) . ?
C16 O5 1.409(12) . ?
C17 C11 1.3900 . ?
C17 C15 1.3900 . ?
C17 O4 1.390(6) . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 O5 1.359(7) . ?
C18 C24 1.3900 . ?
C18 C19 1.3900 . ?
C18 O6 1.371(7) . ?
C24 C23 1.3900 . ?
C24 C25 1.451(11) . ?
C23 C22 1.3900 . ?
C22 C21 1.3900 . ?
C21 C19 1.3900 . ?
C19 O7 1.354(7) . ?
C20 O7 1.428(12) . ?
C25 N5 1.292(12) . ?
C26 N6 1.333(12) . ?
C26 N7 1.349(12) . ?
C26 O8 1.266(10) . ?
C27 C28 1.451(10) . ?
C27 N8 1.298(12) . ?
C29 C28 1.3900 . ?
C29 C30 1.3900 . ?
C28 C34 1.3900 . ?
C34 C32 1.3900 . ?
C34 O10 1.320(9) . ?
C32 C31 1.3900 . ?
C32 O9 1.377(9) . ?
C31 C30 1.3900 . ?
C33 O9 1.441(11) . ?
C35 N9 1.293(13) . ?
C35 O11 1.273(11) . ?
C36 N9 1.448(13) . ?
C37 N9 1.433(16) . ?
C38 N10 1.37(2) . ?
C38 O12 1.325(17) . ?
C39 N10 1.365(18) . ?
C40 N10 1.390(18) . ?
N1 N2 1.400(9) . ?
N1 Cu1 1.924(7) . ?
N3 N4 1.393(9) . ?
N3 Cu1 1.981(7) . ?
N4 Cu2 1.934(7) . ?
N5 N6 1.384(10) . ?
N5 Cu3 1.940(7) . ?
N6 Cu4 1.980(7) . ?
N7 N8 1.383(10) . ?
N8 Cu4 1.948(9) . ?
N11 O16 1.28(3) . ?
N11 O17 1.18(4) . ?
N11 O18 1.29(6) . ?
N11' O16' 1.18(7) . ?
N11' O17' 1.36(6) . ?
N11' O18' 1.24(5) . ?
N12 O13 1.241(11) . ?
N12 O14 1.190(11) . ?
N12 O15 1.244(11) . ?
O1 Cu1 1.884(6) . ?
O3 Cu2 1.941(6) . ?
O4 Cu2 1.938(6) . ?
O4 Cu3 1.988(5) . ?
O5 Cu3 2.268(6) . ?
O6 Cu2 1.987(5) 2_655 ?
O6 Cu3 1.924(6) . ?
O7 Cu2 2.227(6) 2_655 ?
O8 Cu3 1.962(6) . ?
O10 Cu4 1.880(6) . ?
O11 Cu1 1.969(7) . ?
O12 Cu4 2.143(12) . ?
O16 Cu4 2.028(17) . ?
O16' Cu4 2.20(3) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.750 0.000 164 91 ' '
2 0.750 0.250 0.000 164 91 ' '
3 0.250 0.250 0.500 164 91 ' '
4 0.750 0.750 0.500 164 91 ' '
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
-3 1 1 2.755
-1 1 2 2.296
