#------------------------------------------------------------------------------
#$Date: 2022-05-10 00:52:00 +0300 (Tue, 10 May 2022) $
#$Revision: 275282 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/00/7130066.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_7130066
loop_
_publ_author_name
'Liu, Li-Hua'
'Liu, Lin'
'Chi, Hao-Ran'
'Li, Chen-Ning'
'Han, Zheng-Bo'
_publ_section_title
;
 A [(M2)6L8] metal--organic polyhedron with high CO2 uptake and efficient
 chemical conversion of CO2 under ambient conditions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC01734B
_journal_year                    2022
_chemical_formula_sum            'C210 H150 Cu12 N30 O84'
_chemical_formula_weight         5200.07
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-03-31 deposited with the CCDC.	2022-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   21.671(6)
_cell_length_b                   21.671(6)
_cell_length_c                   40.013(13)
_cell_measurement_reflns_used    1378
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.65
_cell_volume                     16274(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0628
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            65093
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        20.656
_diffrn_reflns_theta_max         20.656
_diffrn_reflns_theta_min         2.872
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_description       block
_exptl_crystal_F_000             5280
_exptl_crystal_size_max          0.342
_exptl_crystal_size_mid          0.302
_exptl_crystal_size_min          0.213
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         5458
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0909
_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)+(0.0435P)²+225.8903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1986
_refine_ls_wR_factor_ref         0.2159
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4408
_reflns_number_total             5458
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc01734b2.cif
_cod_data_source_block           1
_cod_original_cell_volume        16274(10)
_cod_database_code               7130066
_shelx_shelxl_version_number     2016/6
_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   0.763
_shelx_estimated_absorpt_t_max   0.842
_exptl_absorpt_special_details   sadabs
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, 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
Cu1 Cu 0.84237(7) 0.65963(6) 0.85706(3) 0.0479(4) Uani 1 1 d . . . . .
Cu2 Cu 0.78544(6) 0.54549(6) 0.89545(3) 0.0473(4) Uani 1 1 d . . . . .
O1 O 0.8340(4) 0.5953(4) 0.82202(16) 0.0534(19) Uani 1 1 d . . . . .
O2 O 0.7982(4) 0.5002(4) 0.85593(19) 0.0516(18) Uani 1 1 d . . . . .
O3 O 1.1158(4) 0.6950(4) 0.59107(19) 0.061(2) Uani 1 1 d . . . . .
O4 O 1.0665(3) 0.7340(4) 0.62867(19) 0.0509(18) Uani 1 1 d . . . . .
O5 O 0.5270(4) 0.6935(3) 0.62250(18) 0.0540(19) Uani 1 1 d . . . . .
O6 O 0.6320(4) 0.7401(4) 0.6497(2) 0.063(2) Uani 1 1 d . . . . .
O7 O 0.8387(4) 0.5063(4) 0.70643(19) 0.058(2) Uani 1 1 d . . . . .
O8 O 0.8026(4) 0.5803(5) 0.6075(2) 0.075(2) Uani 1 1 d . . . . .
O9 O 0.6450(4) 0.5289(4) 0.6915(2) 0.071(2) Uani 1 1 d . . . . .
O10 O 0.8422(4) 0.7086(4) 0.89704(19) 0.060(2) Uani 1 1 d . . . . .
O11 O 0.7794(4) 0.6109(4) 0.92875(18) 0.0541(19) Uani 1 1 d . . . . .
O12 O 0.8625(4) 0.9118(4) 0.96299(18) 0.0535(19) Uani 1 1 d . . . . .
O13 O 0.8879(5) 0.7523(4) 0.8248(2) 0.087(3) Uani 1 1 d . . . . .
H13A H 0.880318 0.746221 0.803904 0.131 Uiso 1 1 d R U . . .
H13B H 0.885708 0.789701 0.828784 0.131 Uiso 1 1 d R U . . .
N1 N 0.7396(5) 0.5176(4) 0.7005(2) 0.054(2) Uani 1 1 d . . . . .
N2 N 0.8237(4) 0.5428(5) 0.6570(3) 0.055(2) Uani 1 1 d . . . . .
N3 N 0.7230(5) 0.5571(5) 0.6475(3) 0.063(3) Uani 1 1 d . . . . .
N4 N 0.9766(4) 0.9287(4) 0.9610(2) 0.045(2) Uani 1 1 d . . . . .
C1 C 0.8151(5) 0.5299(6) 0.8273(3) 0.043(3) Uani 1 1 d . . . . .
C2 C 0.8115(5) 0.4879(6) 0.7971(3) 0.047(3) Uani 1 1 d . . . . .
C3 C 0.7884(5) 0.4157(6) 0.8015(3) 0.054(3) Uani 1 1 d . . . . .
H3 H 0.777299 0.394659 0.823080 0.065 Uiso 1 1 calc R U . . .
C4 C 0.7820(7) 0.3751(6) 0.7731(3) 0.073(4) Uani 1 1 d . . . . .
H4 H 0.768644 0.326352 0.775536 0.088 Uiso 1 1 calc R U . . .
C5 C 0.7950(6) 0.4051(6) 0.7421(3) 0.067(3) Uani 1 1 d . . . . .
H5 H 0.788447 0.376452 0.722971 0.080 Uiso 1 1 calc R U . . .
C6 C 0.8170(6) 0.4753(6) 0.7382(3) 0.052(3) Uani 1 1 d . . . . .
C7 C 0.8246(5) 0.5180(5) 0.7659(3) 0.046(3) Uani 1 1 d . . . . .
H7 H 0.838460 0.566782 0.763192 0.055 Uiso 1 1 calc R U . . .
C8 C 0.7974(6) 0.5228(6) 0.6878(3) 0.051(3) Uani 1 1 d . . . . .
C9 C 0.7055(6) 0.5351(6) 0.6791(3) 0.053(3) Uani 1 1 d . . . . .
C11 C 0.7846(7) 0.5596(6) 0.6391(3) 0.060(3) Uani 1 1 d . . . . .
C12 C 0.5732(6) 0.6895(6) 0.6397(3) 0.049(3) Uani 1 1 d . . . . .
C13 C 0.5583(6) 0.6143(6) 0.6475(3) 0.055(3) Uani 1 1 d . . . . .
C14 C 0.4958(6) 0.5567(6) 0.6383(3) 0.061(3) Uani 1 1 d . . . . .
H14 H 0.461229 0.563232 0.626643 0.073 Uiso 1 1 calc R U . . .
C15 C 0.4820(7) 0.4887(7) 0.6456(4) 0.088(4) Uani 1 1 d . U . . .
H15 H 0.437844 0.448186 0.639710 0.106 Uiso 1 1 calc R U . . .
C16 C 0.5343(7) 0.4811(7) 0.6617(3) 0.085(4) Uani 1 1 d . U . . .
H16 H 0.526143 0.434815 0.666761 0.102 Uiso 1 1 calc R U . . .
C17 C 0.5966(6) 0.5387(7) 0.6702(3) 0.064(3) Uani 1 1 d . . . . .
C18 C 0.6109(6) 0.6082(6) 0.6641(3) 0.052(3) Uani 1 1 d . . . . .
H18 H 0.654152 0.648817 0.670904 0.062 Uiso 1 1 calc R U . . .
C19 C 1.0641(5) 0.6970(6) 0.6046(3) 0.046(3) Uani 1 1 d . . . . .
C20 C 0.9922(5) 0.6404(5) 0.5918(3) 0.043(3) Uani 1 1 d . . . . .
C21 C 0.9313(6) 0.6351(7) 0.6062(3) 0.062(3) Uani 1 1 d . . . . .
H21 H 0.935047 0.665654 0.624015 0.075 Uiso 1 1 calc R U . . .
C22 C 0.8648(6) 0.5844(7) 0.5941(3) 0.059(3) Uani 1 1 d . . . . .
C23 C 0.8589(7) 0.5409(8) 0.5686(4) 0.086(4) Uani 1 1 d . . . . .
H23 H 0.813112 0.506345 0.560649 0.104 Uiso 1 1 calc R U . . .
C24 C 0.9189(6) 0.5468(7) 0.5541(3) 0.073(4) Uani 1 1 d . . . . .
H24 H 0.914674 0.516442 0.536045 0.088 Uiso 1 1 calc R U . . .
C25 C 0.9853(6) 0.5964(7) 0.5657(3) 0.070(4) Uani 1 1 d . . . . .
H25 H 1.026694 0.600206 0.555564 0.084 Uiso 1 1 calc R U . . .
C26 C 0.8096(5) 0.6769(5) 0.9235(3) 0.043(3) Uani 1 1 d . . . . .
C27 C 0.8068(5) 0.7220(5) 0.9502(3) 0.045(3) Uani 1 1 d . . . . .
C28 C 0.8387(5) 0.7950(5) 0.9443(3) 0.046(3) Uani 1 1 d . . . . .
H28 H 0.862507 0.815620 0.923888 0.056 Uiso 1 1 calc R U . . .
C29 C 0.8341(5) 0.8358(5) 0.9695(3) 0.041(3) Uani 1 1 d . . . . .
C30 C 0.8020(5) 0.8105(6) 0.9996(3) 0.052(3) Uani 1 1 d . . . . .
H30 H 0.799928 0.841152 1.015957 0.062 Uiso 1 1 calc R U . . .
C31 C 0.7720(6) 0.7370(6) 1.0053(3) 0.065(3) Uani 1 1 d . . . . .
H31 H 0.748622 0.716469 1.025777 0.078 Uiso 1 1 calc R U . . .
C32 C 0.7769(6) 0.6962(6) 0.9812(3) 0.056(3) Uani 1 1 d . . . . .
H32 H 0.758891 0.647139 0.985738 0.067 Uiso 1 1 calc R U . . .
C33 C 0.9337(5) 0.9546(5) 0.9617(2) 0.043(3) Uani 1 1 d . . . . .
C34 C 0.7837(6) 0.4227(6) 0.9286(3) 0.066(3) Uani 1 1 d D U . . .
H34 H 0.793220 0.406706 0.908189 0.079 Uiso 1 1 calc R U . . .
O14 O 0.7474(4) 0.4527(4) 0.92755(19) 0.063(2) Uani 1 1 d D U . . .
N5 N 0.8102(7) 0.4117(6) 0.9568(3) 0.108(4) Uani 1 1 d D U . . .
C35 C 0.8501(9) 0.3749(9) 0.9581(4) 0.121(6) Uani 1 1 d D U . . .
H35A H 0.823741 0.331275 0.971280 0.181 Uiso 1 1 calc R U . . .
H35B H 0.896511 0.405800 0.968461 0.181 Uiso 1 1 calc R U . . .
H35C H 0.857032 0.362718 0.935341 0.181 Uiso 1 1 calc R U . . .
C36 C 0.7939(14) 0.4339(14) 0.9881(4) 0.209(9) Uani 1 1 d D U . . .
H36A H 0.815758 0.421976 1.006588 0.314 Uiso 1 1 calc R U . . .
H36B H 0.742122 0.409327 0.991247 0.314 Uiso 1 1 calc R U . . .
H36C H 0.812732 0.485514 0.987711 0.314 Uiso 1 1 calc R U . . .
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'
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
O1 Cu1 O10 169.5(3) . . ?
O1 Cu1 O4 90.0(3) . 5_766 ?
O10 Cu1 O4 89.4(3) . 5_766 ?
O1 Cu1 O6 89.8(3) . 6_556 ?
O10 Cu1 O6 88.2(3) . 6_556 ?
O4 Cu1 O6 166.2(3) 5_766 6_556 ?
O1 Cu1 O13 94.1(3) . . ?
O10 Cu1 O13 96.3(3) . . ?
O4 Cu1 O13 96.9(3) 5_766 . ?
O6 Cu1 O13 96.9(3) 6_556 . ?
O1 Cu1 Cu2 85.1(2) . . ?
O10 Cu1 Cu2 84.5(2) . . ?
O4 Cu1 Cu2 83.7(2) 5_766 . ?
O6 Cu1 Cu2 82.5(2) 6_556 . ?
O13 Cu1 Cu2 179.0(2) . . ?
O2 Cu2 O3 90.4(3) . 5_766 ?
O2 Cu2 O5 89.2(3) . 6_556 ?
O3 Cu2 O5 170.1(3) 5_766 6_556 ?
O2 Cu2 O11 166.7(3) . . ?
O3 Cu2 O11 89.9(3) 5_766 . ?
O5 Cu2 O11 88.2(3) 6_556 . ?
O2 Cu2 O14 95.6(3) . . ?
O3 Cu2 O14 91.2(3) 5_766 . ?
O5 Cu2 O14 98.6(3) 6_556 . ?
O11 Cu2 O14 97.7(3) . . ?
O2 Cu2 Cu1 83.2(2) . . ?
O3 Cu2 Cu1 84.2(2) 5_766 . ?
O5 Cu2 Cu1 86.0(2) 6_556 . ?
O11 Cu2 Cu1 83.6(2) . . ?
O14 Cu2 Cu1 175.25(19) . . ?
C1 O1 Cu1 123.1(7) . . ?
C1 O2 Cu2 123.5(6) . . ?
C19 O3 Cu2 121.6(7) . 5_766 ?
C19 O4 Cu1 121.0(7) . 5_766 ?
C12 O5 Cu2 120.4(7) . 6_556 ?
C12 O6 Cu1 122.1(7) . 6_556 ?
C8 O7 C6 121.4(9) . . ?
C11 O8 C22 119.5(9) . . ?
C9 O9 C17 120.8(9) . . ?
C26 O10 Cu1 123.4(6) . . ?
C26 O11 Cu2 121.0(7) . . ?
C33 O12 C29 118.5(7) . . ?
Cu1 O13 H13A 118.6 . . ?
Cu1 O13 H13B 123.7 . . ?
H13A O13 H13B 103.6 . . ?
C9 N1 C8 112.2(10) . . ?
C11 N2 C8 111.6(10) . . ?
C9 N3 C11 110.3(10) . . ?
C33 N4 C33 113.1(10) . 2_765 ?
O2 C1 O1 123.9(9) . . ?
O2 C1 C2 120.4(10) . . ?
O1 C1 C2 115.7(10) . . ?
C7 C2 C3 121.4(10) . . ?
C7 C2 C1 120.8(10) . . ?
C3 C2 C1 117.6(10) . . ?
C2 C3 C4 118.1(11) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 C3 120.4(11) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 120.8(11) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 120.6(11) . . ?
C5 C6 O7 119.1(10) . . ?
C7 C6 O7 120.1(10) . . ?
C2 C7 C6 118.6(10) . . ?
C2 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
N1 C8 N2 128.5(11) . . ?
N1 C8 O7 120.1(11) . . ?
N2 C8 O7 111.4(10) . . ?
N1 C9 N3 128.6(10) . . ?
N1 C9 O9 113.2(11) . . ?
N3 C9 O9 118.2(11) . . ?
N2 C11 O8 119.8(12) . . ?
N2 C11 N3 128.7(11) . . ?
O8 C11 N3 111.5(11) . . ?
O5 C12 O6 127.6(10) . . ?
O5 C12 C13 115.9(10) . . ?
O6 C12 C13 116.4(10) . . ?
C14 C13 C18 122.4(11) . . ?
C14 C13 C12 120.4(10) . . ?
C18 C13 C12 117.1(10) . . ?
C13 C14 C15 120.5(11) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 118.2(12) . . ?
C16 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
C17 C16 C15 120.7(13) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 122.1(12) . . ?
C16 C17 O9 118.6(11) . . ?
C18 C17 O9 118.4(11) . . ?
C13 C18 C17 116.0(11) . . ?
C13 C18 H18 122.0 . . ?
C17 C18 H18 122.0 . . ?
O4 C19 O3 127.2(10) . . ?
O4 C19 C20 118.9(9) . . ?
O3 C19 C20 113.4(10) . . ?
C25 C20 C21 119.2(10) . . ?
C25 C20 C19 122.2(10) . . ?
C21 C20 C19 118.6(10) . . ?
C20 C21 C22 119.3(11) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 120.8(11) . . ?
C23 C22 O8 119.3(11) . . ?
C21 C22 O8 119.8(11) . . ?
C22 C23 C24 120.0(12) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 120.2(12) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C20 C25 C24 120.6(12) . . ?
C20 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
O11 C26 O10 126.0(10) . . ?
O11 C26 C27 117.7(10) . . ?
O10 C26 C27 116.4(9) . . ?
C32 C27 C28 118.6(10) . . ?
C32 C27 C26 123.4(10) . . ?
C28 C27 C26 118.0(10) . . ?
C29 C28 C27 116.7(10) . . ?
C29 C28 H28 121.6 . . ?
C27 C28 H28 121.6 . . ?
C30 C29 C28 125.1(10) . . ?
C30 C29 O12 117.0(9) . . ?
C28 C29 O12 117.7(9) . . ?
C29 C30 C31 117.0(10) . . ?
C29 C30 H30 121.5 . . ?
C31 C30 H30 121.5 . . ?
C32 C31 C30 118.9(10) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C31 C32 C27 123.5(10) . . ?
C31 C32 H32 118.3 . . ?
C27 C32 H32 118.3 . . ?
N4 C33 N4 126.8(9) . 3_675 ?
N4 C33 O12 121.4(9) . . ?
N4 C33 O12 111.8(9) 3_675 . ?
O14 C34 N5 124.1(10) . . ?
O14 C34 H34 118.0 . . ?
N5 C34 H34 118.0 . . ?
C34 O14 Cu2 117.1(7) . . ?
C34 N5 C35 123.9(10) . . ?
C34 N5 C36 118.1(11) . . ?
C35 N5 C36 117.9(11) . . ?
N5 C35 H35A 109.5 . . ?
N5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N5 C36 H36A 109.5 . . ?
N5 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N5 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
Cu1 O1 1.921(7) . ?
Cu1 O10 1.921(8) . ?
Cu1 O4 1.979(7) 5_766 ?
Cu1 O6 2.004(7) 6_556 ?
Cu1 O13 2.166(8) . ?
Cu1 Cu2 2.6360(18) . ?
Cu2 O2 1.953(7) . ?
Cu2 O3 1.960(7) 5_766 ?
Cu2 O5 1.962(7) 6_556 ?
Cu2 O11 1.997(7) . ?
Cu2 O14 2.171(7) . ?
O1 C1 1.281(12) . ?
O2 C1 1.276(12) . ?
O3 C19 1.265(12) . ?
O4 C19 1.236(12) . ?
O5 C12 1.252(12) . ?
O6 C12 1.260(13) . ?
O7 C8 1.342(13) . ?
O7 C6 1.404(13) . ?
O8 C11 1.333(13) . ?
O8 C22 1.411(13) . ?
O9 C9 1.344(12) . ?
O9 C17 1.445(14) . ?
O10 C26 1.268(12) . ?
O11 C26 1.257(12) . ?
O12 C33 1.346(11) . ?
O12 C29 1.464(12) . ?
O13 H13A 0.8494 . ?
O13 H13B 0.8499 . ?
N1 C9 1.305(14) . ?
N1 C8 1.305(13) . ?
N2 C11 1.295(14) . ?
N2 C8 1.336(14) . ?
N3 C9 1.338(14) . ?
N3 C11 1.350(15) . ?
N4 C33 1.304(12) . ?
N4 C33 1.337(12) 2_765 ?
C1 C2 1.489(14) . ?
C2 C7 1.370(14) . ?
C2 C3 1.395(15) . ?
C3 C4 1.399(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.365(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.357(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.401(14) . ?
C7 H7 0.9500 . ?
C12 C13 1.528(15) . ?
C13 C14 1.355(15) . ?
C13 C18 1.380(15) . ?
C14 C15 1.382(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.347(17) . ?
C16 H16 0.9500 . ?
C17 C18 1.400(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.511(15) . ?
C20 C25 1.370(15) . ?
C20 C21 1.391(15) . ?
C21 C22 1.390(16) . ?
C21 H21 0.9500 . ?
C22 C23 1.351(17) . ?
C23 C24 1.371(17) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(16) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.470(14) . ?
C27 C32 1.379(14) . ?
C27 C28 1.394(14) . ?
C28 C29 1.379(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.359(14) . ?
C30 C31 1.406(15) . ?
C30 H30 0.9500 . ?
C31 C32 1.349(15) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C34 O14 1.249(10) . ?
C34 N5 1.340(11) . ?
C34 H34 0.9500 . ?
N5 C35 1.438(12) . ?
N5 C36 1.449(11) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
Cu2 O2 C1 O1 8.7(13) . . . . ?
Cu2 O2 C1 C2 -169.2(6) . . . . ?
Cu1 O1 C1 O2 1.9(13) . . . . ?
Cu1 O1 C1 C2 180.0(6) . . . . ?
O2 C1 C2 C7 175.2(9) . . . . ?
O1 C1 C2 C7 -3.0(13) . . . . ?
O2 C1 C2 C3 0.7(13) . . . . ?
O1 C1 C2 C3 -177.4(9) . . . . ?
C7 C2 C3 C4 3.0(15) . . . . ?
C1 C2 C3 C4 177.4(10) . . . . ?
C2 C3 C4 C5 -3.1(18) . . . . ?
C3 C4 C5 C6 2.7(19) . . . . ?
C4 C5 C6 C7 -2.3(18) . . . . ?
C4 C5 C6 O7 171.7(11) . . . . ?
C8 O7 C6 C5 105.6(12) . . . . ?
C8 O7 C6 C7 -80.3(12) . . . . ?
C3 C2 C7 C6 -2.6(14) . . . . ?
C1 C2 C7 C6 -176.8(8) . . . . ?
C5 C6 C7 C2 2.1(15) . . . . ?
O7 C6 C7 C2 -171.8(9) . . . . ?
C9 N1 C8 N2 0.0(16) . . . . ?
C9 N1 C8 O7 -179.5(9) . . . . ?
C11 N2 C8 N1 1.3(16) . . . . ?
C11 N2 C8 O7 -179.2(9) . . . . ?
C6 O7 C8 N1 7.8(14) . . . . ?
C6 O7 C8 N2 -171.8(9) . . . . ?
C8 N1 C9 N3 -0.8(16) . . . . ?
C8 N1 C9 O9 178.8(9) . . . . ?
C11 N3 C9 N1 0.2(17) . . . . ?
C11 N3 C9 O9 -179.4(10) . . . . ?
C17 O9 C9 N1 -173.4(10) . . . . ?
C17 O9 C9 N3 6.2(15) . . . . ?
C8 N2 C11 O8 -179.4(10) . . . . ?
C8 N2 C11 N3 -2.0(17) . . . . ?
C22 O8 C11 N2 -0.8(16) . . . . ?
C22 O8 C11 N3 -178.6(10) . . . . ?
C9 N3 C11 N2 1.4(17) . . . . ?
C9 N3 C11 O8 179.0(9) . . . . ?
Cu2 O5 C12 O6 5.6(15) 6_556 . . . ?
Cu2 O5 C12 C13 -170.4(7) 6_556 . . . ?
Cu1 O6 C12 O5 6.0(16) 6_556 . . . ?
Cu1 O6 C12 C13 -178.0(7) 6_556 . . . ?
O5 C12 C13 C14 -4.7(16) . . . . ?
O6 C12 C13 C14 178.8(11) . . . . ?
O5 C12 C13 C18 174.9(9) . . . . ?
O6 C12 C13 C18 -1.6(15) . . . . ?
C18 C13 C14 C15 0.8(19) . . . . ?
C12 C13 C14 C15 -179.5(12) . . . . ?
C13 C14 C15 C16 -2(2) . . . . ?
C14 C15 C16 C17 1(2) . . . . ?
C15 C16 C17 C18 2(2) . . . . ?
C15 C16 C17 O9 170.6(12) . . . . ?
C9 O9 C17 C16 107.8(13) . . . . ?
C9 O9 C17 C18 -82.7(13) . . . . ?
C14 C13 C18 C17 1.3(16) . . . . ?
C12 C13 C18 C17 -178.4(9) . . . . ?
C16 C17 C18 C13 -2.4(17) . . . . ?
O9 C17 C18 C13 -171.5(9) . . . . ?
Cu1 O4 C19 O3 16.8(15) 5_766 . . . ?
Cu1 O4 C19 C20 -171.6(6) 5_766 . . . ?
Cu2 O3 C19 O4 -5.5(15) 5_766 . . . ?
Cu2 O3 C19 C20 -177.5(6) 5_766 . . . ?
O4 C19 C20 C25 -178.6(10) . . . . ?
O3 C19 C20 C25 -5.9(14) . . . . ?
O4 C19 C20 C21 4.0(14) . . . . ?
O3 C19 C20 C21 176.7(9) . . . . ?
C25 C20 C21 C22 1.0(16) . . . . ?
C19 C20 C21 C22 178.5(10) . . . . ?
C20 C21 C22 C23 -0.4(18) . . . . ?
C20 C21 C22 O8 -177.5(10) . . . . ?
C11 O8 C22 C23 115.9(13) . . . . ?
C11 O8 C22 C21 -67.0(15) . . . . ?
C21 C22 C23 C24 0(2) . . . . ?
O8 C22 C23 C24 176.7(12) . . . . ?
C22 C23 C24 C25 1(2) . . . . ?
C21 C20 C25 C24 -0.9(18) . . . . ?
C19 C20 C25 C24 -178.3(11) . . . . ?
C23 C24 C25 C20 0(2) . . . . ?
Cu2 O11 C26 O10 4.7(13) . . . . ?
Cu2 O11 C26 C27 -175.9(6) . . . . ?
Cu1 O10 C26 O11 7.5(14) . . . . ?
Cu1 O10 C26 C27 -171.9(6) . . . . ?
O11 C26 C27 C32 4.3(14) . . . . ?
O10 C26 C27 C32 -176.2(9) . . . . ?
O11 C26 C27 C28 -178.5(8) . . . . ?
O10 C26 C27 C28 0.9(13) . . . . ?
C32 C27 C28 C29 -3.9(14) . . . . ?
C26 C27 C28 C29 178.8(8) . . . . ?
C27 C28 C29 C30 1.1(15) . . . . ?
C27 C28 C29 O12 -175.6(8) . . . . ?
C33 O12 C29 C30 110.5(10) . . . . ?
C33 O12 C29 C28 -72.6(11) . . . . ?
C28 C29 C30 C31 0.7(16) . . . . ?
O12 C29 C30 C31 177.4(9) . . . . ?
C29 C30 C31 C32 0.4(16) . . . . ?
C30 C31 C32 C27 -3.5(18) . . . . ?
C28 C27 C32 C31 5.3(16) . . . . ?
C26 C27 C32 C31 -177.6(10) . . . . ?
C33 N4 C33 N4 4(2) 2_765 . . 3_675 ?
C33 N4 C33 O12 -176.4(5) 2_765 . . . ?
C29 O12 C33 N4 10.6(14) . . . . ?
C29 O12 C33 N4 -169.9(8) . . . 3_675 ?
N5 C34 O14 Cu2 123.7(11) . . . . ?
O14 C34 N5 C35 177.8(13) . . . . ?
O14 C34 N5 C36 2(2) . . . . ?
