#------------------------------------------------------------------------------
#$Date: 2020-10-20 04:07:45 +0300 (Tue, 20 Oct 2020) $
#$Revision: 258481 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/93/1559380.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_1559380
loop_
_publ_author_name
'Antonio, Alexandra M.'
'Korman, Kyle J.'
'Yap, Glenn'
'Bloch, Eric D.'
_publ_section_title
;
 Porous metal-organic alloys based on soluble coordination cages
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC04941G
_journal_year                    2020
_chemical_formula_moiety
; 
C224 H116 Cu24 N4 O144, 12[C10H21], 4[C9H21], 8[C8H19], 20[C3H7N] 
;
_chemical_formula_sum            'C504 H744 Cu24 N24 O144'
_chemical_formula_weight         10968.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-23 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.311(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   38.162(2)
_cell_length_b                   30.3222(17)
_cell_length_c                   28.8145(17)
_cell_measurement_reflns_used    9845
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      43.82
_cell_measurement_theta_min      2.78
_cell_volume                     31270(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            100219
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        44.589
_diffrn_reflns_theta_max         44.589
_diffrn_reflns_theta_min         2.218
_exptl_absorpt_coefficient_mu    1.439
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_description       block
_exptl_crystal_F_000             11568
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.241
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         12594
_refine_ls_number_restraints     1582
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0816
_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)+(0.1821P)²+132.0763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2454
_refine_ls_wR_factor_ref         0.2855
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8248
_reflns_number_total             12594
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc04941g2.cif
_cod_data_source_block           eric365
_cod_original_cell_volume        31269(3)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1559380
_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   0.711
_shelx_estimated_absorpt_t_max   0.723
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Cu1 Cu 0.52921(5) 0.500000 0.24229(7) 0.0821(7) Uani 1 2 d S TU P . .
Cu2 Cu 0.53870(5) 0.500000 0.15566(7) 0.0944(7) Uani 1 2 d S TU P . .
Cu3 Cu 0.35322(4) 0.62934(6) 0.27029(6) 0.1071(6) Uani 1 1 d . U . . .
Cu4 Cu 0.30791(5) 0.67417(8) 0.19483(7) 0.1283(8) Uani 1 1 d . U . . .
Cu5 Cu 0.32710(3) 0.63306(4) 0.53028(5) 0.0805(5) Uani 1 1 d . U . . .
Cu6 Cu 0.27055(3) 0.67689(5) 0.54230(6) 0.0849(5) Uani 1 1 d . U . . .
Cu7 Cu 0.500000 0.76089(7) 0.500000 0.1020(8) Uani 1 2 d S TU P . .
Cu8 Cu 0.500000 0.84809(8) 0.500000 0.1191(9) Uani 1 2 d S TU P . .
O1 O 0.65568(16) 0.6247(2) 0.3979(2) 0.0845(19) Uani 1 1 d . U . . .
O2 O 0.7037(2) 0.6616(2) 0.3875(3) 0.098(2) Uani 1 1 d . U . . .
O3 O 0.56774(17) 0.5454(2) 0.2584(2) 0.0916(19) Uani 1 1 d . U . . .
O4 O 0.57612(19) 0.5450(3) 0.1838(3) 0.104(2) Uani 1 1 d . U . . .
O5 O 0.6790(4) 0.6534(5) 0.2059(4) 0.226(5) Uani 1 1 d . U . . .
C1 C 0.6749(3) 0.6387(3) 0.3736(4) 0.085(3) Uani 1 1 d . U . . .
C2 C 0.6592(3) 0.6296(4) 0.3185(5) 0.102(3) Uani 1 1 d . U . . .
C3 C 0.6754(4) 0.6479(5) 0.2869(5) 0.138(4) Uani 1 1 d . U . . .
H3 H 0.696173 0.667240 0.299585 0.165 Uiso 1 1 calc R U . . .
C4 C 0.6617(5) 0.6384(6) 0.2375(6) 0.165(5) Uani 1 1 d . U . . .
C5 C 0.6306(4) 0.6099(5) 0.2175(5) 0.145(4) Uani 1 1 d . U . . .
H5 H 0.620535 0.604407 0.182897 0.174 Uiso 1 1 calc R U . . .
C6 C 0.6154(3) 0.5902(4) 0.2493(4) 0.100(3) Uani 1 1 d . U . . .
C7 C 0.6288(3) 0.6006(4) 0.2982(4) 0.093(3) Uani 1 1 d . U . . .
H7 H 0.617278 0.587873 0.319476 0.112 Uiso 1 1 calc R U . . .
C8 C 0.5848(3) 0.5565(4) 0.2280(5) 0.094(3) Uani 1 1 d . U . . .
C9 C 0.7086(7) 0.6820(9) 0.2256(8) 0.275(11) Uani 1 1 d . U . . .
O1_1 O 0.49131(17) 0.5447(2) 0.2131(3) 0.092(2) Uani 1 1 d . U . . .
O2_1 O 0.49981(18) 0.5456(3) 0.1396(2) 0.108(2) Uani 1 1 d . U . . .
O3_1 O 0.3843(2) 0.6227(3) 0.2296(3) 0.120(3) Uani 1 1 d . U . . .
O4_1 O 0.3459(2) 0.6627(3) 0.1643(3) 0.138(3) Uani 1 1 d . U . . .
O5_1 O 0.4069(5) 0.6540(6) 0.0367(5) 0.288(8) Uani 1 1 d . U . . .
C1_1 C 0.4836(3) 0.5567(4) 0.1695(5) 0.097(3) Uani 1 1 d . U . . .
C2_1 C 0.4525(3) 0.5907(4) 0.1496(4) 0.114(3) Uani 1 1 d . U . . .
C3_1 C 0.4454(4) 0.6103(6) 0.1041(5) 0.161(5) Uani 1 1 d . U . . .
H3_1 H 0.461916 0.605015 0.086393 0.193 Uiso 1 1 calc R U . . .
C4_1 C 0.4155(5) 0.6367(6) 0.0841(6) 0.184(5) Uani 1 1 d . U . . .
C5_1 C 0.3912(4) 0.6464(5) 0.1110(5) 0.162(5) Uani 1 1 d . U . . .
H5_1 H 0.370117 0.665149 0.097280 0.194 Uiso 1 1 calc R U . . .
C6_1 C 0.3991(4) 0.6278(5) 0.1577(5) 0.131(4) Uani 1 1 d . U . . .
C7_1 C 0.4291(3) 0.5998(4) 0.1757(4) 0.109(3) Uani 1 1 d . U . . .
H7_1 H 0.433765 0.586199 0.207045 0.131 Uiso 1 1 calc R U . . .
C8_1 C 0.3753(4) 0.6387(5) 0.1876(5) 0.125(4) Uani 1 1 d . U . . .
O0_2 O 0.3229(2) 0.5792(3) 0.2369(3) 0.116(2) Uani 1 1 d . U . . .
O1_2 O 0.2841(2) 0.6167(4) 0.1723(3) 0.138(3) Uani 1 1 d . U . . .
O2_2 O 0.2022(4) 0.500000 0.0619(6) 0.219(7) Uani 1 2 d S TU P . .
C1_2 C 0.2971(4) 0.5835(5) 0.1949(5) 0.113(4) Uani 1 1 d D U . . .
C2_2 C 0.2786(4) 0.5405(5) 0.1727(5) 0.124(4) Uani 1 1 d D U . . .
C3_2 C 0.2482(4) 0.5422(6) 0.1289(5) 0.149(5) Uani 1 1 d . U . . .
H3_2 H 0.238130 0.569101 0.113038 0.179 Uiso 1 1 calc R U . . .
C4_2 C 0.2334(7) 0.500000 0.1097(9) 0.169(7) Uani 1 2 d S TU P . .
C5_2 C 0.2932(5) 0.500000 0.1946(6) 0.116(5) Uani 1 2 d S TU P . .
H5_2 H 0.313583 0.500000 0.225099 0.139 Uiso 1 2 calc R U P . .
O1_3 O 0.3176(2) 0.6426(3) 0.3017(3) 0.109(2) Uani 1 1 d . U . . .
O2_3 O 0.2784(2) 0.6812(3) 0.2364(3) 0.126(3) Uani 1 1 d . U . . .
O3_3 O 0.29995(18) 0.6482(2) 0.4601(2) 0.0868(19) Uani 1 1 d . U . . .
O4_3 O 0.25377(16) 0.6851(2) 0.4720(2) 0.0827(19) Uani 1 1 d . U . . .
O5_3 O 0.1800(2) 0.7381(3) 0.2964(3) 0.150(3) Uani 1 1 d . U . . .
C1_3 C 0.2887(3) 0.6674(4) 0.2798(5) 0.107(3) Uani 1 1 d . U . . .
C2_3 C 0.2653(3) 0.6786(4) 0.3133(5) 0.096(3) Uani 1 1 d . U . . .
C3_3 C 0.2329(3) 0.7025(4) 0.2909(5) 0.115(4) Uani 1 1 d . U . . .
H3_3 H 0.224782 0.710142 0.256838 0.138 Uiso 1 1 calc R U . . .
C4_3 C 0.2125(3) 0.7150(4) 0.3215(5) 0.116(3) Uani 1 1 d . U . . .
C5_3 C 0.2252(3) 0.7060(3) 0.3704(4) 0.089(3) Uani 1 1 d . U . . .
H5_3 H 0.212013 0.716465 0.390738 0.107 Uiso 1 1 calc R U . . .
C6_3 C 0.2570(3) 0.6817(3) 0.3905(4) 0.080(3) Uani 1 1 d . U . . .
C7_3 C 0.2765(3) 0.6679(3) 0.3623(5) 0.091(3) Uani 1 1 d . U . . .
H7_3 H 0.298293 0.650420 0.376670 0.109 Uiso 1 1 calc R U . . .
C8_3 C 0.2723(3) 0.6719(3) 0.4472(4) 0.076(3) Uani 1 1 d . U . . .
C9_3 C 0.1523(3) 0.7418(5) 0.3195(5) 0.152(3) Uani 1 1 d . U . . .
H9A_3 H 0.158723 0.766693 0.343141 0.182 Uiso 1 1 calc R U . . .
H9B_3 H 0.152173 0.714456 0.338230 0.182 Uiso 1 1 calc R U . . .
C10_3 C 0.1127(4) 0.7494(6) 0.2803(5) 0.167(3) Uani 1 1 d . U . . .
O1_4 O 0.29655(17) 0.5807(2) 0.5231(2) 0.0866(19) Uani 1 1 d . U . . .
O2_4 O 0.24833(17) 0.6173(2) 0.5324(3) 0.099(2) Uani 1 1 d . U . . .
O3_4 O 0.1501(4) 0.500000 0.5094(7) 0.201(7) Uani 1 2 d S TU P . .
C1_4 C 0.2654(3) 0.5830(4) 0.5269(4) 0.088(3) Uani 1 1 d . U . . .
C2_4 C 0.2442(3) 0.5393(3) 0.5213(4) 0.091(3) Uani 1 1 d . U . . .
C3_4 C 0.2069(3) 0.5399(4) 0.5169(5) 0.122(4) Uani 1 1 d . U . . .
H3_4 H 0.194149 0.567068 0.515594 0.146 Uiso 1 1 calc R U . . .
C4_4 C 0.1886(5) 0.500000 0.5144(8) 0.136(6) Uani 1 2 d S TU P . .
C5_4 C 0.2623(4) 0.500000 0.5228(5) 0.085(4) Uani 1 2 d S TU P . .
H5_4 H 0.287750 0.500000 0.524990 0.102 Uiso 1 2 calc R U P . .
O1_5 O 0.35130(16) 0.6910(2) 0.5394(3) 0.0886(19) Uani 1 1 d . U . . .
O2_5 O 0.30367(17) 0.7275(2) 0.5506(2) 0.0851(19) Uani 1 1 d . U . . .
O3_5 O 0.45806(18) 0.7680(2) 0.5238(3) 0.105(2) Uani 1 1 d . U . . .
O4_5 O 0.4587(2) 0.8426(3) 0.5251(3) 0.113(2) Uani 1 1 d . U . . .
O5_5 O 0.35213(19) 0.8862(3) 0.5736(3) 0.117(2) Uani 1 1 d . U . . .
C1_5 C 0.3348(3) 0.7252(3) 0.5452(4) 0.081(3) Uani 1 1 d . U . . .
C2_5 C 0.3568(3) 0.7675(3) 0.5485(4) 0.086(3) Uani 1 1 d . U . . .
C3_5 C 0.3426(3) 0.8077(4) 0.5579(4) 0.090(3) Uani 1 1 d . U . . .
H3_5 H 0.318925 0.808397 0.561920 0.108 Uiso 1 1 calc R U . . .
C4_5 C 0.3620(3) 0.8460(4) 0.5614(4) 0.097(3) Uani 1 1 d . U . . .
C5_5 C 0.3964(3) 0.8443(4) 0.5511(4) 0.100(3) Uani 1 1 d . U . . .
H5_5 H 0.409432 0.870868 0.550497 0.120 Uiso 1 1 calc R U . . .
C6_5 C 0.4100(3) 0.8056(4) 0.5425(4) 0.091(3) Uani 1 1 d . U . . .
C7_5 C 0.3915(3) 0.7668(4) 0.5423(4) 0.090(3) Uani 1 1 d . U . . .
H7_5 H 0.402258 0.739587 0.537933 0.108 Uiso 1 1 calc R U . . .
C8_5 C 0.4452(3) 0.8059(4) 0.5288(5) 0.101(3) Uani 1 1 d . U . . .
C9_5 C 0.3227(3) 0.8868(4) 0.5938(5) 0.117(4) Uani 1 1 d . U . . .
H9A_5 H 0.326788 0.863984 0.619727 0.141 Uiso 1 1 calc R U . . .
H9B_5 H 0.298160 0.881618 0.567639 0.141 Uiso 1 1 calc R U . . .
C10_5 C 0.3244(4) 0.9336(5) 0.6162(7) 0.177(6) Uani 1 1 d . U . . .
O1_6 O 0.4649(2) 0.7664(3) 0.4327(3) 0.117(2) Uani 1 1 d . U . . .
O2_6 O 0.4649(2) 0.8411(3) 0.4320(4) 0.133(3) Uani 1 1 d . U . . .
O3_6 O 0.3764(2) 0.6855(3) 0.2929(3) 0.120(3) Uani 1 1 d . U . . .
O4_6 O 0.3365(3) 0.7241(3) 0.2272(4) 0.138(3) Uani 1 1 d . U . . .
O5_6 O 0.3753(4) 0.8857(5) 0.2658(5) 0.240(6) Uani 1 1 d . U . . .
C1_6 C 0.4539(3) 0.8031(5) 0.4138(5) 0.105(3) Uani 1 1 d D U . . .
C2_6 C 0.4249(3) 0.8030(5) 0.3616(5) 0.116(4) Uani 1 1 d D U . . .
C3_6 C 0.4136(4) 0.8418(5) 0.3370(7) 0.146(4) Uani 1 1 d . U . . .
H3_6 H 0.424969 0.868359 0.352627 0.176 Uiso 1 1 calc R U . . .
C4_6 C 0.3867(5) 0.8446(7) 0.2907(8) 0.169(5) Uani 1 1 d . U . . .
C5_6 C 0.3702(4) 0.8036(6) 0.2673(6) 0.152(5) Uani 1 1 d . U . . .
H5_6 H 0.351608 0.803245 0.235237 0.183 Uiso 1 1 calc R U . . .
C6_6 C 0.3826(4) 0.7647(5) 0.2935(6) 0.118(4) Uani 1 1 d . U . . .
C7_6 C 0.4091(4) 0.7639(5) 0.3399(5) 0.117(4) Uani 1 1 d . U . . .
H7_6 H 0.416539 0.736746 0.356977 0.141 Uiso 1 1 calc R U . . .
C8_6 C 0.3635(4) 0.7214(6) 0.2698(6) 0.116(4) Uani 1 1 d . U . . .
O1_7 O 0.5323(5) 0.500000 0.3180(5) 0.171(6) Uani 1 2 d S T P . .
O2_7 O 0.5459(2) 0.500000 0.0841(3) 0.117(4) Uani 1 2 d S T P . .
O3_7 O 0.3909(2) 0.5892(4) 0.3266(4) 0.196(5) Uani 1 1 d . . . . .
O4_7 O 0.2721(3) 0.7113(4) 0.1309(4) 0.176(4) Uani 1 1 d . . . . .
O5_7 O 0.37309(18) 0.6030(3) 0.5130(4) 0.165(4) Uani 1 1 d . . . . .
O6_7 O 0.22467(19) 0.7053(2) 0.5596(3) 0.103(2) Uani 1 1 d . U . . .
O7_7 O 0.500000 0.6897(4) 0.500000 0.189(7) Uani 1 2 d S T P . .
O8_7 O 0.500000 0.9168(4) 0.500000 0.239(10) Uani 1 2 d S T P . .
N1_7 N 0.1898(4) 0.7098(5) 0.6073(6) 0.191(5) Uani 1 1 d D U . . .
C1_7 C 0.2188(4) 0.6969(5) 0.5921(7) 0.168(5) Uani 1 1 d . U . . .
H1_7 H 0.236338 0.677485 0.614173 0.201 Uiso 1 1 calc R U . . .
C2_7 C 0.1952(5) 0.7058(7) 0.6657(8) 0.238(8) Uani 1 1 d . U . . .
H2A_7 H 0.181639 0.729878 0.674784 0.357 Uiso 1 1 calc R U . . .
H2B_7 H 0.221785 0.707801 0.685595 0.357 Uiso 1 1 calc R U . . .
H2C_7 H 0.185276 0.677461 0.671815 0.357 Uiso 1 1 calc R U . . .
C3_7 C 0.1644(3) 0.7432(4) 0.5842(5) 0.139(5) Uani 1 1 d D U . . .
H3A_7 H 0.146294 0.746696 0.601204 0.167 Uiso 1 1 calc R U . . .
H3B_7 H 0.177850 0.770966 0.585776 0.167 Uiso 1 1 calc R U . . .
H3C_7 H 0.151167 0.735245 0.549567 0.167 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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_1 Cu1 O1_1 88.2(4) 6_565 . ?
O1_1 Cu1 O3 168.5(3) 6_565 . ?
O1_1 Cu1 O3 89.9(3) . . ?
O1_1 Cu1 O3 89.9(3) 6_565 6_565 ?
O1_1 Cu1 O3 168.5(3) . 6_565 ?
O3 Cu1 O3 89.8(4) . 6_565 ?
O1_1 Cu1 O1_7 102.1(4) 6_565 . ?
O1_1 Cu1 O1_7 102.1(4) . . ?
O3 Cu1 O1_7 89.3(4) . . ?
O3 Cu1 O1_7 89.3(4) 6_565 . ?
O1_1 Cu1 Cu2 85.2(2) 6_565 . ?
O1_1 Cu1 Cu2 85.2(2) . . ?
O3 Cu1 Cu2 83.4(2) . . ?
O3 Cu1 Cu2 83.4(2) 6_565 . ?
O1_7 Cu1 Cu2 169.7(5) . . ?
O4 Cu2 O4 89.5(4) . 6_565 ?
O4 Cu2 O2_1 169.1(3) . 6_565 ?
O4 Cu2 O2_1 89.4(3) 6_565 6_565 ?
O4 Cu2 O2_1 89.4(3) . . ?
O4 Cu2 O2_1 169.1(3) 6_565 . ?
O2_1 Cu2 O2_1 89.6(5) 6_565 . ?
O4 Cu2 O2_7 94.6(3) . . ?
O4 Cu2 O2_7 94.6(3) 6_565 . ?
O2_1 Cu2 O2_7 96.3(3) 6_565 . ?
O2_1 Cu2 O2_7 96.3(3) . . ?
O4 Cu2 Cu1 85.8(2) . . ?
O4 Cu2 Cu1 85.8(2) 6_565 . ?
O2_1 Cu2 Cu1 83.3(2) 6_565 . ?
O2_1 Cu2 Cu1 83.3(2) . . ?
O2_7 Cu2 Cu1 179.4(3) . . ?
O1_3 Cu3 O3_6 88.3(3) . . ?
O1_3 Cu3 O3_1 170.2(3) . . ?
O3_6 Cu3 O3_1 89.5(3) . . ?
O1_3 Cu3 O0_2 90.0(3) . . ?
O3_6 Cu3 O0_2 168.7(3) . . ?
O3_1 Cu3 O0_2 90.2(3) . . ?
O1_3 Cu3 O3_7 99.3(4) . . ?
O3_6 Cu3 O3_7 97.9(4) . . ?
O3_1 Cu3 O3_7 90.5(4) . . ?
O0_2 Cu3 O3_7 93.4(4) . . ?
O1_3 Cu3 Cu4 84.9(2) . . ?
O3_6 Cu3 Cu4 85.2(2) . . ?
O3_1 Cu3 Cu4 85.3(2) . . ?
O0_2 Cu3 Cu4 83.6(2) . . ?
O3_7 Cu3 Cu4 174.8(4) . . ?
O4_6 Cu4 O2_3 88.2(4) . . ?
O4_6 Cu4 O1_2 169.4(4) . . ?
O2_3 Cu4 O1_2 90.0(4) . . ?
O4_6 Cu4 O4_1 88.4(4) . . ?
O2_3 Cu4 O4_1 168.6(3) . . ?
O1_2 Cu4 O4_1 91.3(4) . . ?
O4_6 Cu4 O4_7 95.0(4) . . ?
O2_3 Cu4 O4_7 98.0(3) . . ?
O1_2 Cu4 O4_7 95.5(4) . . ?
O4_1 Cu4 O4_7 93.2(3) . . ?
O4_6 Cu4 Cu3 84.6(3) . . ?
O2_3 Cu4 Cu3 84.4(2) . . ?
O1_2 Cu4 Cu3 84.9(3) . . ?
O4_1 Cu4 Cu3 84.5(2) . . ?
O4_7 Cu4 Cu3 177.6(3) . . ?
O1_4 Cu5 O1 88.6(3) . 2_656 ?
O1_4 Cu5 O1_5 170.7(3) . . ?
O1 Cu5 O1_5 90.2(3) 2_656 . ?
O1_4 Cu5 O3_3 89.9(3) . . ?
O1 Cu5 O3_3 167.0(3) 2_656 . ?
O1_5 Cu5 O3_3 89.1(3) . . ?
O1_4 Cu5 O5_7 97.8(3) . . ?
O1 Cu5 O5_7 100.7(3) 2_656 . ?
O1_5 Cu5 O5_7 91.5(3) . . ?
O3_3 Cu5 O5_7 92.3(3) . . ?
O1_4 Cu5 Cu6 86.44(18) . . ?
O1 Cu5 Cu6 85.23(18) 2_656 . ?
O1_5 Cu5 Cu6 84.29(18) . . ?
O3_3 Cu5 Cu6 81.78(18) . . ?
O5_7 Cu5 Cu6 172.8(3) . . ?
O4_3 Cu6 O2_5 89.5(3) . . ?
O4_3 Cu6 O2 168.1(3) . 2_656 ?
O2_5 Cu6 O2 89.3(3) . 2_656 ?
O4_3 Cu6 O2_4 89.8(3) . . ?
O2_5 Cu6 O2_4 165.0(3) . . ?
O2 Cu6 O2_4 88.2(3) 2_656 . ?
O4_3 Cu6 O6_7 101.1(3) . . ?
O2_5 Cu6 O6_7 101.6(3) . . ?
O2 Cu6 O6_7 90.7(3) 2_656 . ?
O2_4 Cu6 O6_7 93.2(3) . . ?
O4_3 Cu6 Cu5 85.15(18) . . ?
O2_5 Cu6 Cu5 83.60(17) . . ?
O2 Cu6 Cu5 83.0(2) 2_656 . ?
O2_4 Cu6 Cu5 81.41(19) . . ?
O6_7 Cu6 Cu5 171.8(2) . . ?
O1_6 Cu7 O1_6 170.2(5) 2_656 . ?
O1_6 Cu7 O3_5 88.7(3) 2_656 2_656 ?
O1_6 Cu7 O3_5 90.2(3) . 2_656 ?
O1_6 Cu7 O3_5 90.2(3) 2_656 . ?
O1_6 Cu7 O3_5 88.7(3) . . ?
O3_5 Cu7 O3_5 167.3(5) 2_656 . ?
O1_6 Cu7 O7_7 94.9(3) 2_656 . ?
O1_6 Cu7 O7_7 94.9(3) . . ?
O3_5 Cu7 O7_7 96.3(2) 2_656 . ?
O3_5 Cu7 O7_7 96.3(2) . . ?
O1_6 Cu7 Cu8 85.1(3) 2_656 . ?
O1_6 Cu7 Cu8 85.1(3) . . ?
O3_5 Cu7 Cu8 83.7(2) 2_656 . ?
O3_5 Cu7 Cu8 83.7(2) . . ?
O7_7 Cu7 Cu8 180.0 . . ?
O4_5 Cu8 O4_5 170.2(5) . 2_656 ?
O4_5 Cu8 O2_6 90.1(3) . . ?
O4_5 Cu8 O2_6 88.8(3) 2_656 . ?
O4_5 Cu8 O2_6 88.8(3) . 2_656 ?
O4_5 Cu8 O2_6 90.1(3) 2_656 2_656 ?
O2_6 Cu8 O2_6 167.7(6) . 2_656 ?
O4_5 Cu8 O8_7 94.9(2) . . ?
O4_5 Cu8 O8_7 94.9(2) 2_656 . ?
O2_6 Cu8 O8_7 96.2(3) . . ?
O2_6 Cu8 O8_7 96.2(3) 2_656 . ?
O4_5 Cu8 Cu7 85.1(2) . . ?
O4_5 Cu8 Cu7 85.1(2) 2_656 . ?
O2_6 Cu8 Cu7 83.8(3) . . ?
O2_6 Cu8 Cu7 83.8(3) 2_656 . ?
O8_7 Cu8 Cu7 180.0 . . ?
C1 O1 Cu5 120.1(6) . 2_656 ?
C1 O2 Cu6 122.2(7) . 2_656 ?
C8 O3 Cu1 122.3(7) . . ?
C8 O4 Cu2 121.3(7) . . ?
C4 O5 C9 116.5(13) . . ?
O2 C1 O1 129.2(10) . . ?
O2 C1 C2 115.1(9) . . ?
O1 C1 C2 115.5(9) . . ?
C3 C2 C7 118.1(11) . . ?
C3 C2 C1 120.8(11) . . ?
C7 C2 C1 121.1(10) . . ?
C4 C3 C2 120.3(12) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 O5 121.6(13) . . ?
C3 C4 C5 121.1(12) . . ?
O5 C4 C5 117.2(14) . . ?
C6 C5 C4 118.7(12) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C7 C6 C5 119.7(11) . . ?
C7 C6 C8 122.4(10) . . ?
C5 C6 C8 117.8(11) . . ?
C6 C7 C2 122.1(10) . . ?
C6 C7 H7 118.9 . . ?
C2 C7 H7 118.9 . . ?
O4 C8 O3 126.5(10) . . ?
O4 C8 C6 119.8(10) . . ?
O3 C8 C6 113.4(10) . . ?
C1_1 O1_1 Cu1 121.5(6) . . ?
C1_1 O2_1 Cu2 122.3(7) . . ?
C8_1 O3_1 Cu3 122.0(7) . . ?
C8_1 O4_1 Cu4 120.1(7) . . ?
O1_1 C1_1 O2_1 127.5(10) . . ?
O1_1 C1_1 C2_1 117.5(9) . . ?
O2_1 C1_1 C2_1 115.0(10) . . ?
C3_1 C2_1 C7_1 118.8(11) . . ?
C3_1 C2_1 C1_1 121.3(11) . . ?
C7_1 C2_1 C1_1 119.7(10) . . ?
C4_1 C3_1 C2_1 121.3(13) . . ?
C4_1 C3_1 H3_1 119.4 . . ?
C2_1 C3_1 H3_1 119.4 . . ?
C3_1 C4_1 O5_1 121.3(14) . . ?
C3_1 C4_1 C5_1 120.3(14) . . ?
O5_1 C4_1 C5_1 118.4(15) . . ?
C6_1 C5_1 C4_1 118.3(12) . . ?
C6_1 C5_1 H5_1 120.9 . . ?
C4_1 C5_1 H5_1 120.9 . . ?
C7_1 C6_1 C5_1 119.4(11) . . ?
C7_1 C6_1 C8_1 120.8(11) . . ?
C5_1 C6_1 C8_1 119.8(12) . . ?
C6_1 C7_1 C2_1 121.8(10) . . ?
C6_1 C7_1 H7_1 119.1 . . ?
C2_1 C7_1 H7_1 119.1 . . ?
O3_1 C8_1 O4_1 128.1(10) . . ?
O3_1 C8_1 C6_1 117.5(11) . . ?
O4_1 C8_1 C6_1 114.3(11) . . ?
C1_2 O0_2 Cu3 121.3(9) . . ?
C1_2 O1_2 Cu4 120.3(10) . . ?
O1_2 C1_2 O0_2 129.3(15) . . ?
O1_2 C1_2 C2_2 116.6(14) . . ?
O0_2 C1_2 C2_2 114.0(14) . . ?
C3_2 C2_2 C5_2 121.2(16) . . ?
C3_2 C2_2 C1_2 118.1(15) . . ?
C5_2 C2_2 C1_2 120.6(14) . . ?
C2_2 C3_2 C4_2 114.3(19) . . ?
C2_2 C3_2 H3_2 122.8 . . ?
C4_2 C3_2 H3_2 122.8 . . ?
C3_2 C4_2 C3_2 127(2) . 6_565 ?
C3_2 C4_2 O2_2 116.4(12) . . ?
C3_2 C4_2 O2_2 116.4(12) 6_565 . ?
C2_2 C5_2 C2_2 121.9(19) 6_565 . ?
C2_2 C5_2 H5_2 119.1 6_565 . ?
C2_2 C5_2 H5_2 119.1 . . ?
C1_3 O1_3 Cu3 120.8(7) . . ?
C1_3 O2_3 Cu4 122.7(7) . . ?
C8_3 O3_3 Cu5 122.4(7) . . ?
C8_3 O4_3 Cu6 121.5(6) . . ?
C4_3 O5_3 C9_3 117.7(10) . . ?
O2_3 C1_3 O1_3 126.8(11) . . ?
O2_3 C1_3 C2_3 119.9(11) . . ?
O1_3 C1_3 C2_3 113.3(11) . . ?
C7_3 C2_3 C3_3 121.1(10) . . ?
C7_3 C2_3 C1_3 123.0(10) . . ?
C3_3 C2_3 C1_3 115.8(11) . . ?
C2_3 C3_3 C4_3 116.4(11) . . ?
C2_3 C3_3 H3_3 121.8 . . ?
C4_3 C3_3 H3_3 121.8 . . ?
C5_3 C4_3 O5_3 125.3(11) . . ?
C5_3 C4_3 C3_3 121.3(10) . . ?
O5_3 C4_3 C3_3 113.3(12) . . ?
C4_3 C5_3 C6_3 119.8(10) . . ?
C4_3 C5_3 H5_3 120.1 . . ?
C6_3 C5_3 H5_3 120.1 . . ?
C7_3 C6_3 C5_3 120.6(10) . . ?
C7_3 C6_3 C8_3 119.2(9) . . ?
C5_3 C6_3 C8_3 120.1(9) . . ?
C6_3 C7_3 C2_3 120.6(10) . . ?
C6_3 C7_3 H7_3 119.7 . . ?
C2_3 C7_3 H7_3 119.7 . . ?
O3_3 C8_3 O4_3 128.4(10) . . ?
O3_3 C8_3 C6_3 113.5(9) . . ?
O4_3 C8_3 C6_3 117.7(9) . . ?
O5_3 C9_3 C10_3 111.1(11) . . ?
O5_3 C9_3 H9A_3 109.4 . . ?
C10_3 C9_3 H9A_3 109.4 . . ?
O5_3 C9_3 H9B_3 109.4 . . ?
C10_3 C9_3 H9B_3 109.4 . . ?
H9A_3 C9_3 H9B_3 108.0 . . ?
C1_4 O1_4 Cu5 120.5(6) . . ?
C1_4 O2_4 Cu6 123.8(6) . . ?
O1_4 C1_4 O2_4 127.7(9) . . ?
O1_4 C1_4 C2_4 115.5(9) . . ?
O2_4 C1_4 C2_4 116.7(8) . . ?
C5_4 C2_4 C3_4 120.4(10) . . ?
C5_4 C2_4 C1_4 120.5(8) . . ?
C3_4 C2_4 C1_4 119.0(9) . . ?
C2_4 C3_4 C4_4 118.4(11) . . ?
C2_4 C3_4 H3_4 120.8 . . ?
C4_4 C3_4 H3_4 120.8 . . ?
C3_4 C4_4 C3_4 121.6(14) . 6_565 ?
C3_4 C4_4 O3_4 119.2(7) . . ?
C3_4 C4_4 O3_4 119.2(7) 6_565 . ?
C2_4 C5_4 C2_4 120.8(12) 6_565 . ?
C2_4 C5_4 H5_4 119.6 6_565 . ?
C2_4 C5_4 H5_4 119.6 . . ?
C1_5 O1_5 Cu5 121.6(6) . . ?
C1_5 O2_5 Cu6 122.8(6) . . ?
C8_5 O3_5 Cu7 122.0(6) . . ?
C8_5 O4_5 Cu8 121.1(7) . . ?
C4_5 O5_5 C9_5 116.5(8) . . ?
O1_5 C1_5 O2_5 127.3(9) . . ?
O1_5 C1_5 C2_5 114.5(8) . . ?
O2_5 C1_5 C2_5 118.1(9) . . ?
C7_5 C2_5 C3_5 119.1(9) . . ?
C7_5 C2_5 C1_5 120.5(9) . . ?
C3_5 C2_5 C1_5 120.4(8) . . ?
C4_5 C3_5 C2_5 121.2(9) . . ?
C4_5 C3_5 H3_5 119.4 . . ?
C2_5 C3_5 H3_5 119.4 . . ?
C3_5 C4_5 O5_5 126.1(9) . . ?
C3_5 C4_5 C5_5 117.9(10) . . ?
O5_5 C4_5 C5_5 116.0(10) . . ?
C6_5 C5_5 C4_5 120.5(10) . . ?
C6_5 C5_5 H5_5 119.8 . . ?
C4_5 C5_5 H5_5 119.8 . . ?
C5_5 C6_5 C7_5 121.3(9) . . ?
C5_5 C6_5 C8_5 118.5(10) . . ?
C7_5 C6_5 C8_5 120.0(10) . . ?
C6_5 C7_5 C2_5 119.7(9) . . ?
C6_5 C7_5 H7_5 120.1 . . ?
C2_5 C7_5 H7_5 120.1 . . ?
O4_5 C8_5 O3_5 127.5(10) . . ?
O4_5 C8_5 C6_5 116.9(10) . . ?
O3_5 C8_5 C6_5 115.5(10) . . ?
O5_5 C9_5 C10_5 104.8(9) . . ?
O5_5 C9_5 H9A_5 110.8 . . ?
C10_5 C9_5 H9A_5 110.8 . . ?
O5_5 C9_5 H9B_5 110.8 . . ?
C10_5 C9_5 H9B_5 110.8 . . ?
H9A_5 C9_5 H9B_5 108.9 . . ?
C1_6 O1_6 Cu7 121.5(9) . . ?
C1_6 O2_6 Cu8 121.3(9) . . ?
C8_6 O3_6 Cu3 121.8(9) . . ?
C8_6 O4_6 Cu4 122.8(10) . . ?
O1_6 C1_6 O2_6 128.0(13) . . ?
O1_6 C1_6 C2_6 116.5(13) . . ?
O2_6 C1_6 C2_6 115.5(14) . . ?
C3_6 C2_6 C7_6 119.8(15) . . ?
C3_6 C2_6 C1_6 120.0(15) . . ?
C7_6 C2_6 C1_6 120.2(14) . . ?
C2_6 C3_6 C4_6 123.5(18) . . ?
C2_6 C3_6 H3_6 118.3 . . ?
C4_6 C3_6 H3_6 118.3 . . ?
C3_6 C4_6 O5_6 122(2) . . ?
C3_6 C4_6 C5_6 117.2(19) . . ?
O5_6 C4_6 C5_6 120.4(19) . . ?
C6_6 C5_6 C4_6 117.6(17) . . ?
C6_6 C5_6 H5_6 121.2 . . ?
C4_6 C5_6 H5_6 121.2 . . ?
C7_6 C6_6 C5_6 122.8(17) . . ?
C7_6 C6_6 C8_6 119.6(14) . . ?
C5_6 C6_6 C8_6 117.5(16) . . ?
C6_6 C7_6 C2_6 119.1(14) . . ?
C6_6 C7_6 H7_6 120.4 . . ?
C2_6 C7_6 H7_6 120.4 . . ?
O3_6 C8_6 O4_6 125.3(15) . . ?
O3_6 C8_6 C6_6 117.1(14) . . ?
O4_6 C8_6 C6_6 117.6(14) . . ?
C1_7 O6_7 Cu6 122.9(10) . . ?
C1_7 N1_7 C3_7 123.6(12) . . ?
C1_7 N1_7 C2_7 118.7(14) . . ?
C3_7 N1_7 C2_7 111.2(12) . . ?
O6_7 C1_7 N1_7 130.4(15) . . ?
O6_7 C1_7 H1_7 114.8 . . ?
N1_7 C1_7 H1_7 114.8 . . ?
N1_7 C2_7 H2A_7 109.5 . . ?
N1_7 C2_7 H2B_7 109.5 . . ?
H2A_7 C2_7 H2B_7 109.5 . . ?
N1_7 C2_7 H2C_7 109.5 . . ?
H2A_7 C2_7 H2C_7 109.5 . . ?
H2B_7 C2_7 H2C_7 109.5 . . ?
N1_7 C3_7 H3A_7 109.5 . . ?
N1_7 C3_7 H3B_7 109.5 . . ?
H3A_7 C3_7 H3B_7 109.5 . . ?
N1_7 C3_7 H3C_7 109.5 . . ?
H3A_7 C3_7 H3C_7 109.5 . . ?
H3B_7 C3_7 H3C_7 109.5 . . ?
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 1.946(7) 6_565 ?
Cu1 O1_1 1.946(7) . ?
Cu1 O3 1.948(7) . ?
Cu1 O3 1.948(7) 6_565 ?
Cu1 O1_7 2.145(11) . ?
Cu1 Cu2 2.644(3) . ?
Cu2 O4 1.938(8) . ?
Cu2 O4 1.938(7) 6_565 ?
Cu2 O2_1 1.962(7) 6_565 ?
Cu2 O2_1 1.962(7) . ?
Cu2 O2_7 2.172(9) . ?
Cu3 O1_3 1.921(7) . ?
Cu3 O3_6 1.924(10) . ?
Cu3 O3_1 1.945(7) . ?
Cu3 O0_2 1.951(9) . ?
Cu3 O3_7 2.135(8) . ?
Cu3 Cu4 2.637(2) . ?
Cu4 O4_6 1.909(11) . ?
Cu4 O2_3 1.920(8) . ?
Cu4 O1_2 1.968(11) . ?
Cu4 O4_1 1.970(8) . ?
Cu4 O4_7 2.187(8) . ?
Cu5 O1_4 1.939(6) . ?
Cu5 O1 1.957(7) 2_656 ?
Cu5 O1_5 1.959(6) . ?
Cu5 O3_3 1.980(7) . ?
Cu5 O5_7 2.183(6) . ?
Cu5 Cu6 2.6577(16) . ?
Cu6 O4_3 1.917(7) . ?
Cu6 O2_5 1.950(6) . ?
Cu6 O2 1.972(7) 2_656 ?
Cu6 O2_4 1.975(7) . ?
Cu6 O6_7 2.158(7) . ?
Cu7 O1_6 1.944(9) 2_656 ?
Cu7 O1_6 1.944(9) . ?
Cu7 O3_5 1.961(6) 2_656 ?
Cu7 O3_5 1.961(6) . ?
Cu7 O7_7 2.157(12) . ?
Cu7 Cu8 2.644(3) . ?
Cu8 O4_5 1.956(6) . ?
Cu8 O4_5 1.956(7) 2_656 ?
Cu8 O2_6 1.964(11) . ?
Cu8 O2_6 1.964(11) 2_656 ?
Cu8 O8_7 2.083(14) . ?
O1 C1 1.252(11) . ?
O2 C1 1.243(11) . ?
O3 C8 1.303(11) . ?
O4 C8 1.248(12) . ?
O5 C4 1.373(15) . ?
O5 C9 1.38(2) . ?
C1 C2 1.515(14) . ?
C2 C3 1.382(15) . ?
C2 C7 1.412(14) . ?
C3 C4 1.366(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(17) . ?
C5 C6 1.380(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.360(13) . ?
C6 C8 1.512(15) . ?
C7 H7 0.9500 . ?
O1_1 C1_1 1.240(11) . ?
O2_1 C1_1 1.270(11) . ?
O3_1 C8_1 1.236(13) . ?
O4_1 C8_1 1.311(13) . ?
O5_1 C4_1 1.394(17) . ?
C1_1 C2_1 1.524(15) . ?
C2_1 C3_1 1.378(16) . ?
C2_1 C7_1 1.383(14) . ?
C3_1 C4_1 1.349(18) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.432(18) . ?
C5_1 C6_1 1.392(16) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.374(14) . ?
C6_1 C8_1 1.492(16) . ?
C7_1 H7_1 0.9500 . ?
O0_2 C1_2 1.273(14) . ?
O1_2 C1_2 1.208(14) . ?
O2_2 C4_2 1.48(3) . ?
C1_2 C2_2 1.515(12) . ?
C2_2 C3_2 1.386(18) . ?
C2_2 C5_2 1.403(15) . ?
C3_2 C4_2 1.430(17) . ?
C3_2 H3_2 0.9500 . ?
C5_2 H5_2 0.9500 . ?
O1_3 C1_3 1.301(12) . ?
O2_3 C1_3 1.247(12) . ?
O3_3 C8_3 1.226(10) . ?
O4_3 C8_3 1.232(10) . ?
O5_3 C4_3 1.389(13) . ?
O5_3 C9_3 1.434(13) . ?
C1_3 C2_3 1.563(15) . ?
C2_3 C7_3 1.365(13) . ?
C2_3 C3_3 1.385(14) . ?
C3_3 C4_3 1.415(15) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.350(14) . ?
C5_3 C6_3 1.365(13) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.345(13) . ?
C6_3 C8_3 1.560(14) . ?
C7_3 H7_3 0.9500 . ?
C9_3 C10_3 1.557(16) . ?
C9_3 H9A_3 0.9900 . ?
C9_3 H9B_3 0.9900 . ?
O1_4 C1_4 1.232(10) . ?
O2_4 C1_4 1.266(11) . ?
O3_4 C4_4 1.425(19) . ?
C1_4 C2_4 1.531(13) . ?
C2_4 C5_4 1.369(11) . ?
C2_4 C3_4 1.387(13) . ?
C3_4 C4_4 1.387(12) . ?
C3_4 H3_4 0.9500 . ?
C5_4 H5_4 0.9500 . ?
O1_5 C1_5 1.254(10) . ?
O2_5 C1_5 1.253(10) . ?
O3_5 C8_5 1.274(11) . ?
O4_5 C8_5 1.246(12) . ?
O5_5 C4_5 1.359(12) . ?
O5_5 C9_5 1.434(11) . ?
C1_5 C2_5 1.520(13) . ?
C2_5 C7_5 1.397(12) . ?
C2_5 C3_5 1.399(12) . ?
C3_5 C4_5 1.360(13) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.440(13) . ?
C5_5 C6_5 1.342(13) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C7_5 1.371(13) . ?
C6_5 C8_5 1.528(14) . ?
C7_5 H7_5 0.9500 . ?
C9_5 C10_5 1.549(17) . ?
C9_5 H9A_5 0.9900 . ?
C9_5 H9B_5 0.9900 . ?
O1_6 C1_6 1.248(13) . ?
O2_6 C1_6 1.275(14) . ?
O3_6 C8_6 1.283(15) . ?
O4_6 C8_6 1.301(15) . ?
O5_6 C4_6 1.43(2) . ?
C1_6 C2_6 1.527(12) . ?
C2_6 C3_6 1.366(18) . ?
C2_6 C7_6 1.377(17) . ?
C3_6 C4_6 1.37(2) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.45(2) . ?
C5_6 C6_6 1.391(18) . ?
C5_6 H5_6 0.9500 . ?
C6_6 C7_6 1.369(17) . ?
C6_6 C8_6 1.542(19) . ?
C7_6 H7_6 0.9500 . ?
O6_7 C1_7 1.068(15) . ?
N1_7 C1_7 1.380(16) . ?
N1_7 C3_7 1.401(11) . ?
N1_7 C2_7 1.63(2) . ?
C1_7 H1_7 0.9500 . ?
C2_7 H2A_7 0.9800 . ?
C2_7 H2B_7 0.9800 . ?
C2_7 H2C_7 0.9800 . ?
C3_7 H3A_7 0.9800 . ?
C3_7 H3B_7 0.9800 . ?
C3_7 H3C_7 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
Cu6 O2 C1 O1 6.3(15) 2_656 . . . ?
Cu6 O2 C1 C2 -179.0(7) 2_656 . . . ?
Cu5 O1 C1 O2 -6.5(15) 2_656 . . . ?
Cu5 O1 C1 C2 178.8(7) 2_656 . . . ?
O2 C1 C2 C3 -3.4(16) . . . . ?
O1 C1 C2 C3 172.1(11) . . . . ?
O2 C1 C2 C7 173.8(10) . . . . ?
O1 C1 C2 C7 -10.8(15) . . . . ?
C7 C2 C3 C4 1(2) . . . . ?
C1 C2 C3 C4 178.1(14) . . . . ?
C2 C3 C4 O5 -174.9(15) . . . . ?
C2 C3 C4 C5 0(3) . . . . ?
C9 O5 C4 C3 -6(3) . . . . ?
C9 O5 C4 C5 178.4(19) . . . . ?
C3 C4 C5 C6 -3(3) . . . . ?
O5 C4 C5 C6 172.6(15) . . . . ?
C4 C5 C6 C7 4(2) . . . . ?
C4 C5 C6 C8 -174.1(13) . . . . ?
C5 C6 C7 C2 -3.0(18) . . . . ?
C8 C6 C7 C2 175.1(10) . . . . ?
C3 C2 C7 C6 0.4(18) . . . . ?
C1 C2 C7 C6 -176.8(10) . . . . ?
Cu2 O4 C8 O3 -9.7(16) . . . . ?
Cu2 O4 C8 C6 177.2(7) . . . . ?
Cu1 O3 C8 O4 10.3(16) . . . . ?
Cu1 O3 C8 C6 -176.2(7) . . . . ?
C7 C6 C8 O4 -173.0(11) . . . . ?
C5 C6 C8 O4 5.2(17) . . . . ?
C7 C6 C8 O3 13.1(16) . . . . ?
C5 C6 C8 O3 -168.8(11) . . . . ?
Cu1 O1_1 C1_1 O2_1 -5.7(17) . . . . ?
Cu1 O1_1 C1_1 C2_1 177.9(7) . . . . ?
Cu2 O2_1 C1_1 O1_1 6.9(17) . . . . ?
Cu2 O2_1 C1_1 C2_1 -176.5(7) . . . . ?
O1_1 C1_1 C2_1 C3_1 171.3(13) . . . . ?
O2_1 C1_1 C2_1 C3_1 -5.5(18) . . . . ?
O1_1 C1_1 C2_1 C7_1 -13.7(17) . . . . ?
O2_1 C1_1 C2_1 C7_1 169.4(11) . . . . ?
C7_1 C2_1 C3_1 C4_1 -2(3) . . . . ?
C1_1 C2_1 C3_1 C4_1 172.8(16) . . . . ?
C2_1 C3_1 C4_1 O5_1 -175.5(18) . . . . ?
C2_1 C3_1 C4_1 C5_1 2(3) . . . . ?
C3_1 C4_1 C5_1 C6_1 0(3) . . . . ?
O5_1 C4_1 C5_1 C6_1 177.7(17) . . . . ?
C4_1 C5_1 C6_1 C7_1 -2(2) . . . . ?
C4_1 C5_1 C6_1 C8_1 177.5(16) . . . . ?
C5_1 C6_1 C7_1 C2_1 3(2) . . . . ?
C8_1 C6_1 C7_1 C2_1 -177.1(13) . . . . ?
C3_1 C2_1 C7_1 C6_1 0(2) . . . . ?
C1_1 C2_1 C7_1 C6_1 -175.4(12) . . . . ?
Cu3 O3_1 C8_1 O4_1 2(2) . . . . ?
Cu3 O3_1 C8_1 C6_1 -173.9(9) . . . . ?
Cu4 O4_1 C8_1 O3_1 -4(2) . . . . ?
Cu4 O4_1 C8_1 C6_1 172.4(9) . . . . ?
C7_1 C6_1 C8_1 O3_1 2(2) . . . . ?
C5_1 C6_1 C8_1 O3_1 -177.3(14) . . . . ?
C7_1 C6_1 C8_1 O4_1 -174.4(13) . . . . ?
C5_1 C6_1 C8_1 O4_1 6(2) . . . . ?
Cu4 O1_2 C1_2 O0_2 9.3(17) . . . . ?
Cu4 O1_2 C1_2 C2_2 -175.6(7) . . . . ?
Cu3 O0_2 C1_2 O1_2 -9.5(17) . . . . ?
Cu3 O0_2 C1_2 C2_2 175.3(7) . . . . ?
O1_2 C1_2 C2_2 C3_2 -0.7(17) . . . . ?
O0_2 C1_2 C2_2 C3_2 175.2(11) . . . . ?
O1_2 C1_2 C2_2 C5_2 175.7(12) . . . . ?
O0_2 C1_2 C2_2 C5_2 -8.4(17) . . . . ?
C5_2 C2_2 C3_2 C4_2 1(2) . . . . ?
C1_2 C2_2 C3_2 C4_2 177.7(14) . . . . ?
C2_2 C3_2 C4_2 C3_2 -5(3) . . . 6_565 ?
C2_2 C3_2 C4_2 O2_2 -177.4(14) . . . . ?
C3_2 C2_2 C5_2 C2_2 2(2) . . . 6_565 ?
C1_2 C2_2 C5_2 C2_2 -174.7(9) . . . 6_565 ?
Cu4 O2_3 C1_3 O1_3 -8.4(19) . . . . ?
Cu4 O2_3 C1_3 C2_3 173.5(8) . . . . ?
Cu3 O1_3 C1_3 O2_3 8.0(18) . . . . ?
Cu3 O1_3 C1_3 C2_3 -173.8(7) . . . . ?
O2_3 C1_3 C2_3 C7_3 -174.4(11) . . . . ?
O1_3 C1_3 C2_3 C7_3 7.3(17) . . . . ?
O2_3 C1_3 C2_3 C3_3 2.4(17) . . . . ?
O1_3 C1_3 C2_3 C3_3 -175.9(10) . . . . ?
C7_3 C2_3 C3_3 C4_3 0.1(18) . . . . ?
C1_3 C2_3 C3_3 C4_3 -176.7(11) . . . . ?
C9_3 O5_3 C4_3 C5_3 -19(2) . . . . ?
C9_3 O5_3 C4_3 C3_3 163.2(12) . . . . ?
C2_3 C3_3 C4_3 C5_3 3.5(19) . . . . ?
C2_3 C3_3 C4_3 O5_3 -178.9(11) . . . . ?
O5_3 C4_3 C5_3 C6_3 178.0(11) . . . . ?
C3_3 C4_3 C5_3 C6_3 -4.6(18) . . . . ?
C4_3 C5_3 C6_3 C7_3 2.1(16) . . . . ?
C4_3 C5_3 C6_3 C8_3 178.8(10) . . . . ?
C5_3 C6_3 C7_3 C2_3 1.5(16) . . . . ?
C8_3 C6_3 C7_3 C2_3 -175.3(9) . . . . ?
C3_3 C2_3 C7_3 C6_3 -2.6(17) . . . . ?
C1_3 C2_3 C7_3 C6_3 174.0(10) . . . . ?
Cu5 O3_3 C8_3 O4_3 -11.0(14) . . . . ?
Cu5 O3_3 C8_3 C6_3 176.4(5) . . . . ?
Cu6 O4_3 C8_3 O3_3 9.8(13) . . . . ?
Cu6 O4_3 C8_3 C6_3 -177.8(6) . . . . ?
C7_3 C6_3 C8_3 O3_3 -6.5(13) . . . . ?
C5_3 C6_3 C8_3 O3_3 176.8(9) . . . . ?
C7_3 C6_3 C8_3 O4_3 180.0(9) . . . . ?
C5_3 C6_3 C8_3 O4_3 3.2(13) . . . . ?
C4_3 O5_3 C9_3 C10_3 -155.3(13) . . . . ?
Cu5 O1_4 C1_4 O2_4 4.6(15) . . . . ?
Cu5 O1_4 C1_4 C2_4 -179.1(7) . . . . ?
Cu6 O2_4 C1_4 O1_4 -5.7(16) . . . . ?
Cu6 O2_4 C1_4 C2_4 178.0(7) . . . . ?
O1_4 C1_4 C2_4 C5_4 13.3(16) . . . . ?
O2_4 C1_4 C2_4 C5_4 -169.9(11) . . . . ?
O1_4 C1_4 C2_4 C3_4 -169.5(10) . . . . ?
O2_4 C1_4 C2_4 C3_4 7.3(16) . . . . ?
C5_4 C2_4 C3_4 C4_4 0(2) . . . . ?
C1_4 C2_4 C3_4 C4_4 -176.8(14) . . . . ?
C2_4 C3_4 C4_4 C3_4 1(3) . . . 6_565 ?
C2_4 C3_4 C4_4 O3_4 -179.5(16) . . . . ?
C3_4 C2_4 C5_4 C2_4 -2(2) . . . 6_565 ?
C1_4 C2_4 C5_4 C2_4 175.5(9) . . . 6_565 ?
Cu5 O1_5 C1_5 O2_5 7.1(15) . . . . ?
Cu5 O1_5 C1_5 C2_5 -176.4(6) . . . . ?
Cu6 O2_5 C1_5 O1_5 -8.4(15) . . . . ?
Cu6 O2_5 C1_5 C2_5 175.2(7) . . . . ?
O1_5 C1_5 C2_5 C7_5 3.7(14) . . . . ?
O2_5 C1_5 C2_5 C7_5 -179.4(9) . . . . ?
O1_5 C1_5 C2_5 C3_5 -176.2(10) . . . . ?
O2_5 C1_5 C2_5 C3_5 0.7(15) . . . . ?
C7_5 C2_5 C3_5 C4_5 -0.4(17) . . . . ?
C1_5 C2_5 C3_5 C4_5 179.5(10) . . . . ?
C2_5 C3_5 C4_5 O5_5 -175.2(11) . . . . ?
C2_5 C3_5 C4_5 C5_5 4.9(17) . . . . ?
C9_5 O5_5 C4_5 C3_5 12.8(17) . . . . ?
C9_5 O5_5 C4_5 C5_5 -167.3(10) . . . . ?
C3_5 C4_5 C5_5 C6_5 -5.3(17) . . . . ?
O5_5 C4_5 C5_5 C6_5 174.7(11) . . . . ?
C4_5 C5_5 C6_5 C7_5 1.2(18) . . . . ?
C4_5 C5_5 C6_5 C8_5 176.3(10) . . . . ?
C5_5 C6_5 C7_5 C2_5 3.5(18) . . . . ?
C8_5 C6_5 C7_5 C2_5 -171.6(10) . . . . ?
C3_5 C2_5 C7_5 C6_5 -3.9(16) . . . . ?
C1_5 C2_5 C7_5 C6_5 176.2(10) . . . . ?
Cu8 O4_5 C8_5 O3_5 9.9(18) . . . . ?
Cu8 O4_5 C8_5 C6_5 -172.5(7) . . . . ?
Cu7 O3_5 C8_5 O4_5 -8.5(18) . . . . ?
Cu7 O3_5 C8_5 C6_5 173.9(7) . . . . ?
C5_5 C6_5 C8_5 O4_5 -1.8(17) . . . . ?
C7_5 C6_5 C8_5 O4_5 173.4(11) . . . . ?
C5_5 C6_5 C8_5 O3_5 176.1(11) . . . . ?
C7_5 C6_5 C8_5 O3_5 -8.7(17) . . . . ?
C4_5 O5_5 C9_5 C10_5 166.1(11) . . . . ?
Cu7 O1_6 C1_6 O2_6 5.8(15) . . . . ?
Cu7 O1_6 C1_6 C2_6 -177.0(6) . . . . ?
Cu8 O2_6 C1_6 O1_6 -6.3(15) . . . . ?
Cu8 O2_6 C1_6 C2_6 176.5(6) . . . . ?
O1_6 C1_6 C2_6 C3_6 -175.0(10) . . . . ?
O2_6 C1_6 C2_6 C3_6 2.6(15) . . . . ?
O1_6 C1_6 C2_6 C7_6 7.3(15) . . . . ?
O2_6 C1_6 C2_6 C7_6 -175.2(10) . . . . ?
C7_6 C2_6 C3_6 C4_6 0(2) . . . . ?
C1_6 C2_6 C3_6 C4_6 -177.6(13) . . . . ?
C2_6 C3_6 C4_6 O5_6 179.6(13) . . . . ?
C2_6 C3_6 C4_6 C5_6 -1(2) . . . . ?
C3_6 C4_6 C5_6 C6_6 0(2) . . . . ?
O5_6 C4_6 C5_6 C6_6 180.0(13) . . . . ?
C4_6 C5_6 C6_6 C7_6 1(2) . . . . ?
C4_6 C5_6 C6_6 C8_6 176.6(12) . . . . ?
C5_6 C6_6 C7_6 C2_6 -1.3(18) . . . . ?
C8_6 C6_6 C7_6 C2_6 -177.3(10) . . . . ?
C3_6 C2_6 C7_6 C6_6 0.9(17) . . . . ?
C1_6 C2_6 C7_6 C6_6 178.7(9) . . . . ?
Cu3 O3_6 C8_6 O4_6 -7.0(15) . . . . ?
Cu3 O3_6 C8_6 C6_6 175.7(7) . . . . ?
Cu4 O4_6 C8_6 O3_6 6.7(15) . . . . ?
Cu4 O4_6 C8_6 C6_6 -176.0(7) . . . . ?
C7_6 C6_6 C8_6 O3_6 -7.4(16) . . . . ?
C5_6 C6_6 C8_6 O3_6 176.5(10) . . . . ?
C7_6 C6_6 C8_6 O4_6 175.1(10) . . . . ?
C5_6 C6_6 C8_6 O4_6 -1.1(16) . . . . ?
Cu6 O6_7 C1_7 N1_7 -175.9(15) . . . . ?
C3_7 N1_7 C1_7 O6_7 -10(3) . . . . ?
C2_7 N1_7 C1_7 O6_7 -159(2) . . . . ?
