#------------------------------------------------------------------------------
#$Date: 2019-11-23 20:30:19 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/95/4349539.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_4349539
loop_
_publ_author_name
'López-Olvera, Alfredo'
'Sánchez-González, Elí'
'Campos-Reales-Pineda, Alberto'
'Aguilar-Granda, Andrés'
'Ibarra, Ilich A.'
'Rodríguez-Molina, Braulio'
_publ_section_title
;
 CO2 capture in a carbazole-based supramolecular polyhedron structure: the
 significance of Cu(ii) open metal sites
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              56
_journal_paper_doi               10.1039/C6QI00342G
_journal_volume                  4
_journal_year                    2017
_chemical_formula_moiety
'C186 H102 cu12 N18 O60, 6(C3 H7 N O), C3 N O, C2 O, 4(O)'
_chemical_formula_sum            'C209 H144 Cu12 N25 O72'
_chemical_formula_weight         4920.10
_chemical_name_common            'Compound 3'
_chemical_name_systematic
;
 9H-carbazole-3,6-dicarboxylic acid
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-08-26 deposited with the CCDC.
2016-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.429(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.2945(18)
_cell_length_b                   27.293(2)
_cell_length_c                   23.8874(19)
_cell_measurement_reflns_used    27651
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      0.922
_cell_measurement_theta_min      0.989
_cell_volume                     14982(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1795
_diffrn_reflns_av_unetI/netI     0.1681
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            127567
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.420
_diffrn_reflns_theta_min         1.873
_diffrn_source                   fine-focus
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.989
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_description       block
_exptl_crystal_F_000             4994
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         2.289
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.576
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1435
_refine_ls_number_reflns         27507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.576
_refine_ls_R_factor_all          0.2271
_refine_ls_R_factor_gt           0.1186
_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)+(0.1000P)²+0.1000P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3171
_refine_ls_wR_factor_ref         0.3614
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12510
_reflns_number_total             27507
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6qi00342g2.cif
_cod_data_source_block           061rmb16_sq
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4349539
_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   0.780
_shelx_estimated_absorpt_t_max   0.923
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cu1 Cu 1.12032(6) 0.04889(5) 0.39550(5) 0.0300(4) Uani 1 1 d . . .
Cu2 Cu 1.08483(6) 0.03667(5) 0.28759(5) 0.0325(4) Uani 1 1 d . . .
Cu3 Cu 0.71687(6) 0.07252(5) 0.03503(6) 0.0291(4) Uani 1 1 d . . .
Cu4 Cu 0.60937(6) 0.09462(5) 0.04462(6) 0.0291(4) Uani 1 1 d . . .
Cu5 Cu 1.05173(6) 0.24464(5) -0.05189(6) 0.0293(4) Uani 1 1 d . . .
Cu6 Cu 1.07936(6) 0.33565(5) -0.07131(6) 0.0286(4) Uani 1 1 d . . .
O1 O 1.0102(3) 0.0581(3) 0.3054(3) 0.044(2) Uani 1 1 d . . .
O2 O 1.0424(3) 0.0755(3) 0.3977(3) 0.036(2) Uani 1 1 d . . .
O3 O 0.6382(3) 0.1009(3) 0.1262(3) 0.038(2) Uani 1 1 d . . .
O4 O 0.7315(3) 0.0841(3) 0.1176(3) 0.044(2) Uani 1 1 d . . .
O5 O 0.6314(3) 0.1623(3) 0.0327(3) 0.036(2) Uani 1 1 d . . .
O6 O 0.7234(3) 0.1431(3) 0.0217(3) 0.037(2) Uani 1 1 d . . .
O7 O 0.9776(3) 0.2746(3) -0.0400(3) 0.037(2) Uani 1 1 d . . .
O8 O 1.0017(3) 0.3526(3) -0.0555(3) 0.0328(19) Uani 1 1 d . . .
O9 O 1.1095(3) 0.3360(3) 0.0097(3) 0.039(2) Uani 1 1 d . . .
O10 O 1.0847(3) 0.2586(3) 0.0276(3) 0.040(2) Uani 1 1 d . . .
O11 O 1.1078(4) 0.1047(3) 0.2819(3) 0.042(2) Uani 1 1 d . . .
O12 O 1.1461(3) 0.1133(3) 0.3737(3) 0.042(2) Uani 1 1 d . . .
O13 O 1.1937(3) 0.0217(3) 0.3805(3) 0.043(2) Uani 1 1 d . . .
O14 O 1.1663(3) 0.0170(3) 0.2870(3) 0.040(2) Uani 1 1 d . . .
O17 O 1.0886(3) -0.0172(3) 0.4038(3) 0.038(2) Uani 1 1 d . . .
O18 O 1.0658(3) -0.0303(3) 0.3096(3) 0.039(2) Uani 1 1 d . . .
O21 O 0.6939(3) 0.0061(3) 0.0497(3) 0.039(2) Uani 1 1 d . . .
O22 O 0.6011(3) 0.0245(3) 0.0581(3) 0.036(2) Uani 1 1 d . . .
N1 N 0.7731(4) 0.1096(4) 0.3809(4) 0.039(3) Uani 1 1 d . . .
C1 C 0.8772(5) 0.1060(5) 0.4279(5) 0.041(3) Uani 1 1 d . . .
H1 H 0.8708 0.1130 0.4654 0.049 Uiso 1 1 calc R U .
C1A C 0.8304(5) 0.1034(4) 0.3813(4) 0.030(3) Uani 1 1 d . . .
C2 C 0.9307(5) 0.0980(5) 0.4160(5) 0.042(3) Uani 1 1 d . . .
H2 H 0.9627 0.1006 0.4462 0.051 Uiso 1 1 calc R U .
C3 C 0.9427(5) 0.0859(4) 0.3616(5) 0.034(3) Uani 1 1 d . . .
C4 C 0.8986(5) 0.0840(4) 0.3174(4) 0.029(3) Uani 1 1 d . . .
H4 H 0.9062 0.0760 0.2806 0.035 Uiso 1 1 calc R U .
C4A C 0.8421(5) 0.0937(4) 0.3257(4) 0.035(3) Uani 1 1 d . . .
C4B C 0.7852(5) 0.0954(4) 0.2885(5) 0.028(3) Uani 1 1 d . . .
C5 C 0.7686(5) 0.0915(4) 0.2309(4) 0.029(3) Uani 1 1 d . . .
H5 H 0.7963 0.0847 0.2069 0.035 Uiso 1 1 calc R U .
C6 C 0.7098(5) 0.0979(4) 0.2083(4) 0.032(3) Uani 1 1 d . . .
C7 C 0.6703(5) 0.1079(4) 0.2451(5) 0.037(3) Uani 1 1 d . . .
H7 H 0.6305 0.1120 0.2291 0.044 Uiso 1 1 calc R U .
C8 C 0.6856(5) 0.1121(4) 0.3028(5) 0.033(3) Uani 1 1 d . . .
H8 H 0.6576 0.1187 0.3266 0.040 Uiso 1 1 calc R U .
C8A C 0.7433(5) 0.1062(4) 0.3240(5) 0.035(3) Uani 1 1 d . . .
C9 C 1.0028(5) 0.0719(4) 0.3552(5) 0.035(3) Uani 1 1 d . . .
C10 C 0.6914(6) 0.0937(4) 0.1463(5) 0.037(3) Uani 1 1 d . . .
N2 N 0.7404(4) 0.3696(3) -0.0083(4) 0.035(2) Uani 1 1 d . . .
C11 C 0.6637(5) 0.3119(5) 0.0124(5) 0.043(3) Uani 1 1 d . . .
C11A C 0.7202(5) 0.3245(4) 0.0016(5) 0.033(3) Uani 1 1 d . . .
C12 C 0.6526(5) 0.2621(5) 0.0194(5) 0.042(3) Uani 1 1 d . . .
C13 C 0.6972(5) 0.2261(4) 0.0161(5) 0.034(3) Uani 1 1 d . . .
C14 C 0.7521(5) 0.2389(4) 0.0080(5) 0.033(3) Uani 1 1 d . . .
C14B C 0.8133(5) 0.3134(4) -0.0132(5) 0.032(3) Uani 1 1 d . . .
C14A C 0.7641(5) 0.2877(4) 0.0003(4) 0.029(3) Uani 1 1 d . . .
C15 C 0.8690(5) 0.2984(4) -0.0208(5) 0.032(3) Uani 1 1 d . . .
C16 C 0.9081(5) 0.3350(4) -0.0346(5) 0.030(3) Uani 1 1 d . . .
C17 C 0.8916(5) 0.3851(4) -0.0413(5) 0.040(3) Uani 1 1 d . . .
C18 C 0.8377(6) 0.4012(5) -0.0327(6) 0.049(4) Uani 1 1 d . . .
C18A C 0.7955(6) 0.3645(4) -0.0190(5) 0.041(3) Uani 1 1 d . . .
C19 C 0.6830(6) 0.1725(4) 0.0252(5) 0.034(3) Uani 1 1 d . . .
C20 C 0.9668(5) 0.3206(4) -0.0442(5) 0.035(3) Uani 1 1 d . . .
N3 N 1.2039(5) 0.3195(4) 0.2737(4) 0.051(3) Uani 1 1 d . . .
C21 C 1.1819(6) 0.3581(5) 0.1791(6) 0.055(4) Uani 1 1 d . . .
H21 H 1.1973 0.3891 0.1918 0.066 Uiso 1 1 calc R U .
C21A C 1.1823(6) 0.3208(5) 0.2157(5) 0.042(3) Uani 1 1 d . . .
C22 C 1.1585(5) 0.3510(4) 0.1220(5) 0.041(3) Uani 1 1 d . . .
H22 H 1.1604 0.3765 0.0954 0.049 Uiso 1 1 calc R U .
C23 C 1.1326(5) 0.3066(4) 0.1042(5) 0.040(3) Uani 1 1 d . . .
C24 C 1.1303(6) 0.2679(4) 0.1411(5) 0.045(4) Uani 1 1 d . . .
H24 H 1.1117 0.2379 0.1288 0.055 Uiso 1 1 calc R U .
C24A C 1.1570(6) 0.2752(5) 0.1978(5) 0.045(3) Uani 1 1 d . . .
C24B C 1.1618(6) 0.2441(5) 0.2480(5) 0.043(3) Uani 1 1 d . . .
C25 C 1.1415(5) 0.1965(4) 0.2580(5) 0.040(3) Uani 1 1 d . . .
H25 H 1.1194 0.1779 0.2284 0.048 Uiso 1 1 calc R U .
C26 C 1.1552(5) 0.1785(4) 0.3120(5) 0.033(3) Uani 1 1 d . . .
C27 C 1.1858(5) 0.2068(5) 0.3573(5) 0.043(3) Uani 1 1 d . . .
H27 H 1.1943 0.1927 0.3941 0.052 Uiso 1 1 calc R U .
C28 C 1.2034(6) 0.2542(5) 0.3495(5) 0.050(4) Uani 1 1 d . . .
H28 H 1.2235 0.2733 0.3797 0.060 Uiso 1 1 calc R U .
C28A C 1.1898(6) 0.2725(5) 0.2932(5) 0.045(3) Uani 1 1 d . . .
C29 C 1.1073(5) 0.3006(5) 0.0419(5) 0.041(3) Uani 1 1 d . . .
C30 C 1.1345(5) 0.1276(5) 0.3226(5) 0.035(3) Uani 1 1 d . . .
N4 N 1.4290(4) -0.0444(4) 0.3001(4) 0.038(3) Uani 1 1 d . . .
C31 C 1.3626(5) -0.0184(5) 0.3708(5) 0.042(3) Uani 1 1 d . . .
H31 H 1.3912 -0.0194 0.4041 0.050 Uiso 1 1 calc R U .
C31A C 1.3758(6) -0.0303(5) 0.3150(5) 0.041(3) Uani 1 1 d . . .
C32 C 1.3050(6) -0.0054(4) 0.3720(5) 0.042(3) Uani 1 1 d . . .
H32 H 1.2942 0.0017 0.4078 0.050 Uiso 1 1 calc R U .
C33 C 1.2625(5) -0.0021(4) 0.3244(5) 0.031(3) Uani 1 1 d . . .
C34 C 1.2762(5) -0.0126(4) 0.2709(5) 0.032(3) Uani 1 1 d . . .
H34 H 1.2473 -0.0102 0.2380 0.039 Uiso 1 1 calc R U .
C34A C 1.3324(5) -0.0264(4) 0.2663(4) 0.032(3) Uani 1 1 d . . .
C34B C 1.3613(5) -0.0422(4) 0.2199(5) 0.032(3) Uani 1 1 d . . .
C35 C 1.3422(5) -0.0475(4) 0.1617(5) 0.034(3) Uani 1 1 d . . .
H35 H 1.3029 -0.0408 0.1457 0.041 Uiso 1 1 calc R U .
C36 C 1.3823(5) -0.0630(4) 0.1268(5) 0.036(3) Uani 1 1 d . . .
C37 C 1.4401(5) -0.0717(4) 0.1523(5) 0.038(3) Uani 1 1 d . . .
H37 H 1.4671 -0.0811 0.1285 0.045 Uiso 1 1 calc R U .
C38 C 1.4600(5) -0.0675(5) 0.2096(5) 0.042(3) Uani 1 1 d . . .
H38 H 1.4993 -0.0743 0.2256 0.050 Uiso 1 1 calc R U .
C38A C 1.4197(5) -0.0528(4) 0.2424(5) 0.032(3) Uani 1 1 d . . .
C39 C 1.2031(5) 0.0132(4) 0.3298(5) 0.036(3) Uani 1 1 d . . .
C40 C 0.6370(5) 0.0707(4) -0.0652(5) 0.031(3) Uani 1 1 d . . .
N5 N 1.0051(4) -0.2373(3) 0.3995(4) 0.039(3) Uani 1 1 d . . .
C41 C 1.0340(6) -0.1543(5) 0.4429(5) 0.052(4) Uani 1 1 d . . .
H41 H 1.0316 -0.1625 0.4811 0.062 Uiso 1 1 calc R U .
C41A C 1.0196(5) -0.1892(5) 0.3974(5) 0.041(3) Uani 1 1 d . . .
C42 C 1.0513(5) -0.1085(5) 0.4284(5) 0.042(3) Uani 1 1 d . . .
H42 H 1.0643 -0.0858 0.4579 0.050 Uiso 1 1 calc R U .
C43 C 1.0507(5) -0.0937(4) 0.3723(5) 0.035(3) Uani 1 1 d . . .
C44 C 1.0351(5) -0.1259(4) 0.3281(5) 0.038(3) Uani 1 1 d . . .
H44 H 1.0350 -0.1158 0.2900 0.045 Uiso 1 1 calc R U .
C44A C 1.0194(5) -0.1741(4) 0.3401(5) 0.037(3) Uani 1 1 d . . .
C44B C 1.0054(5) -0.2179(4) 0.3073(5) 0.039(3) Uani 1 1 d . . .
C45 C 0.9988(5) -0.2272(4) 0.2478(5) 0.035(3) Uani 1 1 d . . .
H45 H 1.0064 -0.2025 0.2220 0.042 Uiso 1 1 calc R U .
C46 C 0.9810(5) -0.2733(4) 0.2291(5) 0.031(3) Uani 1 1 d . . .
C47 C 0.9723(5) -0.3106(4) 0.2691(5) 0.043(3) Uani 1 1 d . . .
H47 H 0.9602 -0.3422 0.2552 0.052 Uiso 1 1 calc R U .
C48 C 0.9805(5) -0.3028(4) 0.3255(5) 0.041(3) Uani 1 1 d . . .
H48 H 0.9749 -0.3284 0.3511 0.050 Uiso 1 1 calc R U .
C48A C 0.9975(5) -0.2565(5) 0.3451(5) 0.037(3) Uani 1 1 d . . .
C49 C 1.0701(5) -0.0437(5) 0.3611(5) 0.038(3) Uani 1 1 d . . .
C50 C 1.0311(5) 0.2812(5) -0.1660(5) 0.032(3) Uani 1 1 d . . .
N6 N 0.6293(5) -0.1943(4) 0.1485(5) 0.057(3) Uani 1 1 d . . .
C51 C 0.5812(5) -0.1131(5) 0.1302(6) 0.052(4) Uani 1 1 d . . .
H51 H 0.5481 -0.1210 0.1470 0.063 Uiso 1 1 calc R U .
C51A C 0.6249(5) -0.1469(4) 0.1278(5) 0.037(3) Uani 1 1 d . . .
C52 C 0.5874(5) -0.0689(5) 0.1078(5) 0.046(4) Uani 1 1 d . . .
H52 H 0.5581 -0.0449 0.1089 0.055 Uiso 1 1 calc R U .
C53 C 0.6370(5) -0.0567(4) 0.0822(5) 0.035(3) Uani 1 1 d . . .
C54 C 0.6808(5) -0.0906(4) 0.0803(5) 0.033(3) Uani 1 1 d . . .
H54 H 0.7136 -0.0825 0.0631 0.040 Uiso 1 1 calc R U .
C54A C 0.6761(5) -0.1359(4) 0.1037(5) 0.036(3) Uani 1 1 d . . .
C54B C 0.7123(5) -0.1797(4) 0.1094(5) 0.038(3) Uani 1 1 d . . .
C55 C 0.7630(5) -0.1926(4) 0.0942(5) 0.038(3) Uani 1 1 d . . .
H55 H 0.7841 -0.1696 0.0756 0.045 Uiso 1 1 calc R U .
C56 C 0.7847(5) -0.2396(5) 0.1057(6) 0.043(3) Uani 1 1 d . . .
C57 C 0.7567(6) -0.2728(5) 0.1356(6) 0.058(4) Uani 1 1 d . . .
H57 H 0.7739 -0.3038 0.1456 0.069 Uiso 1 1 calc R U .
C58 C 0.7036(6) -0.2609(5) 0.1511(7) 0.067(5) Uani 1 1 d . . .
H58 H 0.6829 -0.2838 0.1701 0.080 Uiso 1 1 calc R U .
C58A C 0.6819(6) -0.2146(5) 0.1378(6) 0.052(4) Uani 1 1 d . . .
C59 C 0.6436(6) -0.0052(4) 0.0612(5) 0.036(3) Uani 1 1 d . . .
C60 C 1.1592(5) 0.2576(5) -0.0837(5) 0.037(3) Uani 1 1 d . . .
O25 O 1.1498(3) 0.3034(3) -0.0871(3) 0.040(2) Uani 1 1 d . . .
O26 O 1.1285(3) 0.2254(3) -0.0651(4) 0.042(2) Uani 1 1 d . . .
O27 O 1.0481(3) 0.3262(3) -0.1509(3) 0.0339(19) Uani 1 1 d . . .
O28 O 1.0272(3) 0.2466(3) -0.1349(3) 0.0333(19) Uani 1 1 d . . .
O29 O 0.5976(3) 0.0839(3) -0.0380(3) 0.035(2) Uani 1 1 d . . .
O30 O 0.6893(3) 0.0636(3) -0.0454(3) 0.034(2) Uani 1 1 d . . .
O31 O 1.1148(3) 0.4084(3) -0.0802(3) 0.0304(19) Uani 1 1 d . . .
C61 C 1.1593(6) 0.4200(5) -0.0470(6) 0.044(3) Uani 1 1 d . . .
H61 H 1.1717 0.3980 -0.0165 0.053 Uiso 1 1 calc R U .
N7 N 1.1919(5) 0.4602(4) -0.0494(5) 0.050(3) Uani 1 1 d . . .
C62 C 1.2470(5) 0.4688(5) -0.0160(5) 0.054(4) Uani 1 1 d . . .
H62A H 1.2579 0.4407 0.0090 0.081 Uiso 1 1 calc R U .
H62B H 1.2451 0.4983 0.0070 0.081 Uiso 1 1 calc R U .
H62C H 1.2762 0.4734 -0.0408 0.081 Uiso 1 1 calc R U .
C63 C 1.1729(6) 0.4939(5) -0.0966(6) 0.066(4) Uani 1 1 d . . .
H63A H 1.1433 0.4780 -0.1245 0.099 Uiso 1 1 calc R U .
H63B H 1.2063 0.5029 -0.1146 0.099 Uiso 1 1 calc R U .
H63C H 1.1565 0.5235 -0.0822 0.099 Uiso 1 1 calc R U .
O32 O 1.1499(3) 0.0573(3) 0.4869(3) 0.0293(18) Uani 1 1 d . . .
C64 C 1.1150(6) 0.0484(4) 0.5206(5) 0.043(3) Uani 1 1 d . . .
H64 H 1.0769 0.0389 0.5037 0.051 Uiso 1 1 calc R U .
N8 N 1.1242(5) 0.0504(4) 0.5742(4) 0.049(3) Uani 1 1 d . . .
C65 C 1.1825(7) 0.0649(7) 0.6065(6) 0.083(5) Uani 1 1 d . . .
H65A H 1.2126 0.0590 0.5830 0.125 Uiso 1 1 calc R U .
H65B H 1.1910 0.0455 0.6413 0.125 Uiso 1 1 calc R U .
H65C H 1.1821 0.0998 0.6162 0.125 Uiso 1 1 calc R U .
C66 C 1.0845(7) 0.0384(6) 0.6101(6) 0.077(5) Uani 1 1 d . . .
H66A H 1.0561 0.0148 0.5911 0.116 Uiso 1 1 calc R U .
H66B H 1.0643 0.0681 0.6194 0.116 Uiso 1 1 calc R U .
H66C H 1.1054 0.0238 0.6451 0.116 Uiso 1 1 calc R U .
O33 O 0.5213(3) 0.1141(3) 0.0477(3) 0.033(2) Uani 1 1 d . . .
C67 C 0.4861(5) 0.0841(5) 0.0554(5) 0.039(3) Uani 1 1 d . . .
H67 H 0.4985 0.0509 0.0578 0.046 Uiso 1 1 calc R U .
N9 N 0.4300(5) 0.0932(4) 0.0611(4) 0.045(3) Uani 1 1 d . . .
C68 C 0.4060(6) 0.1423(5) 0.0547(6) 0.055(4) Uani 1 1 d . . .
H68A H 0.4042 0.1561 0.0923 0.082 Uiso 1 1 calc R U .
H68B H 0.3668 0.1410 0.0325 0.082 Uiso 1 1 calc R U .
H68C H 0.4309 0.1629 0.0352 0.082 Uiso 1 1 calc R U .
C69 C 0.3893(6) 0.0547(5) 0.0744(7) 0.071(5) Uani 1 1 d . . .
H69A H 0.4111 0.0246 0.0856 0.107 Uiso 1 1 calc R U .
H69B H 0.3601 0.0483 0.0408 0.107 Uiso 1 1 calc R U .
H69C H 0.3699 0.0658 0.1056 0.107 Uiso 1 1 calc R U .
O34 O 0.7752(4) 0.1503(4) 0.4894(4) 0.060(3) Uani 1 1 d . . .
C70 C 0.7595(7) 0.1852(8) 0.5110(6) 0.082(6) Uani 1 1 d . . .
H70 H 0.7207 0.1835 0.5185 0.099 Uiso 1 1 calc R U .
N10 N 0.7881(6) 0.2282(6) 0.5273(6) 0.082(4) Uani 1 1 d . . .
C71 C 0.8483(7) 0.2351(6) 0.5145(8) 0.093(6) Uani 1 1 d . . .
H71A H 0.8605 0.2053 0.4968 0.140 Uiso 1 1 calc R U .
H71B H 0.8751 0.2416 0.5499 0.140 Uiso 1 1 calc R U .
H71C H 0.8487 0.2628 0.4886 0.140 Uiso 1 1 calc R U .
C72 C 0.7614(8) 0.2724(7) 0.5551(8) 0.110(7) Uani 1 1 d . . .
H72A H 0.7193 0.2676 0.5522 0.164 Uiso 1 1 calc R U .
H72B H 0.7689 0.3027 0.5354 0.164 Uiso 1 1 calc R U .
H72C H 0.7790 0.2747 0.5952 0.164 Uiso 1 1 calc R U .
O35 O 1.0161(4) 0.7401(4) 0.5111(4) 0.063(3) Uani 1 1 d . . .
C73 C 0.9905(6) 0.7158(6) 0.5419(6) 0.055(4) Uani 1 1 d . . .
H73 H 0.9809 0.6830 0.5306 0.066 Uiso 1 1 calc R U .
N11 N 0.9751(5) 0.7311(4) 0.5892(5) 0.060(3) Uani 1 1 d . . .
C74 C 0.9938(10) 0.7838(6) 0.6068(8) 0.128(9) Uani 1 1 d . . .
H74A H 1.0159 0.7977 0.5790 0.192 Uiso 1 1 calc R U .
H74B H 1.0181 0.7834 0.6443 0.192 Uiso 1 1 calc R U .
H74C H 0.9591 0.8039 0.6081 0.192 Uiso 1 1 calc R U .
C75 C 0.9430(8) 0.7020(6) 0.6250(9) 0.121(8) Uani 1 1 d . . .
H75A H 0.9270 0.6728 0.6041 0.181 Uiso 1 1 calc R U .
H75B H 0.9111 0.7216 0.6354 0.181 Uiso 1 1 calc R U .
H75C H 0.9693 0.6920 0.6594 0.181 Uiso 1 1 calc R U .
O36 O 0.8079(4) 0.0546(4) 0.0328(4) 0.075(3) Uani 1 1 d . . .
O37 O 1.0532(4) 0.0271(4) 0.1968(4) 0.074(3) Uani 1 1 d . . .
O38 O 1.0267(5) 0.1692(3) -0.0364(5) 0.077(3) Uani 1 1 d . . .
O39 O 0.1387(7) 0.8719(6) 0.2270(7) 0.051(5) Uiso 0.5 1 d . . P
C76 C 0.1567(9) 0.8870(8) 0.2744(9) 0.023(5) Uiso 0.5 1 d . . P
H76 H 0.1600 0.9215 0.2794 0.028 Uiso 0.5 1 calc R U P
N12 N 0.1716(7) 0.8601(6) 0.3178(7) 0.022(4) Uiso 0.5 1 d . . P
C77 C 0.1886(9) 0.8815(8) 0.3718(9) 0.031(6) Uiso 0.5 1 d . . P
H77A H 0.1902 0.9172 0.3680 0.046 Uiso 0.5 1 calc R U P
H77B H 0.2271 0.8692 0.3887 0.046 Uiso 0.5 1 calc R U P
H77C H 0.1602 0.8730 0.3964 0.046 Uiso 0.5 1 calc R U P
C78 C 0.1727(12) 0.8067(10) 0.3160(12) 0.066(9) Uiso 0.5 1 d . . P
H78A H 0.1412 0.7936 0.3343 0.100 Uiso 0.5 1 calc R U P
H78B H 0.2102 0.7948 0.3362 0.100 Uiso 0.5 1 calc R U P
H78C H 0.1675 0.7957 0.2765 0.100 Uiso 0.5 1 calc R U P
O40 O 1.0607(10) 0.4736(9) 0.7741(10) 0.092(7) Uiso 0.5 1 d . . P
C79 C 1.0289(9) 0.4510(8) 0.7961(9) 0.027(5) Uiso 0.5 1 d . . P
H79 H 1.0384 0.4469 0.8361 0.032 Uiso 0.5 1 calc R U P
N13 N 0.9849(9) 0.4322(7) 0.7728(9) 0.045(6) Uiso 0.5 1 d . . P
C80 C 0.9512(14) 0.4101(12) 0.8000(14) 0.084(11) Uiso 0.5 1 d . . P
H80A H 0.9720 0.4016 0.8378 0.126 Uiso 0.5 1 calc R U P
H80B H 0.9372 0.3800 0.7797 0.126 Uiso 0.5 1 calc R U P
H80C H 0.9180 0.4312 0.8037 0.126 Uiso 0.5 1 calc R U P
C81 C 0.9565(14) 0.4322(12) 0.7157(14) 0.087(11) Uiso 0.5 1 d . . P
H81A H 0.9256 0.4570 0.7107 0.130 Uiso 0.5 1 calc R U P
H81B H 0.9395 0.3998 0.7061 0.130 Uiso 0.5 1 calc R U P
H81C H 0.9847 0.4397 0.6907 0.130 Uiso 0.5 1 calc R U P
O41 O 0.3410(7) 0.1587(6) 0.1789(7) 0.049(5) Uiso 0.5 1 d . . P
C82 C 0.3597(10) 0.1810(9) 0.2158(10) 0.035(6) Uiso 0.5 1 d . . P
N14 N 0.3424(9) 0.1778(8) 0.2673(9) 0.048(6) Uiso 0.5 1 d . . P
C83 C 0.3659(13) 0.2127(11) 0.3142(13) 0.069(9) Uiso 0.5 1 d . . P
C84 C 0.3094(15) 0.1460(12) 0.2769(14) 0.080(10) Uiso 0.5 1 d . . P
O42 O 0.2778(6) 0.3820(5) 0.3410(6) 0.034(4) Uiso 0.5 1 d . . P
C85 C 0.2934(11) 0.3758(9) 0.3994(10) 0.043(7) Uiso 0.5 1 d . . P
C86 C 0.3401(12) 0.3423(10) 0.4189(12) 0.058(8) Uiso 0.5 1 d . . P
O43 O 0.5799(11) 0.7591(9) 0.2297(11) 0.109(8) Uiso 0.5 1 d . . P
O44 O 0.9743(10) 0.5139(8) 0.0336(10) 0.095(7) Uiso 0.5 1 d . . P
O45 O 0.9723(9) 0.4284(7) 0.1291(9) 0.075(6) Uiso 0.5 1 d . . P
O48 O 0.3116(15) 0.0678(12) 0.7329(15) 0.175(14) Uiso 0.5 1 d . . P
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'
O O 0.0106 0.0060 '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_3
O13 Cu1 O12 88.7(3) .
O13 Cu1 O2 171.0(3) .
O12 Cu1 O2 90.0(3) .
O13 Cu1 O17 91.4(3) .
O12 Cu1 O17 170.3(3) .
O2 Cu1 O17 88.4(3) .
O13 Cu1 O32 94.6(3) .
O12 Cu1 O32 96.3(3) .
O2 Cu1 O32 94.4(3) .
O17 Cu1 O32 93.3(3) .
O13 Cu1 Cu2 85.1(2) .
O12 Cu1 Cu2 85.0(2) .
O2 Cu1 Cu2 85.9(2) .
O17 Cu1 Cu2 85.3(2) .
O32 Cu1 Cu2 178.6(2) .
O11 Cu2 O1 89.6(4) .
O11 Cu2 O18 168.7(3) .
O1 Cu2 O18 88.4(3) .
O11 Cu2 O14 89.1(3) .
O1 Cu2 O14 167.8(3) .
O18 Cu2 O14 90.4(3) .
O11 Cu2 O37 95.5(3) .
O1 Cu2 O37 94.8(4) .
O18 Cu2 O37 95.7(3) .
O14 Cu2 O37 97.4(3) .
O11 Cu2 Cu1 84.2(2) .
O1 Cu2 Cu1 84.0(2) .
O18 Cu2 Cu1 84.5(2) .
O14 Cu2 Cu1 83.8(2) .
O37 Cu2 Cu1 178.8(3) .
O21 Cu3 O30 90.3(3) .
O21 Cu3 O6 168.1(3) .
O30 Cu3 O6 89.1(3) .
O21 Cu3 O4 88.7(3) .
O30 Cu3 O4 170.6(3) .
O6 Cu3 O4 90.0(3) .
O21 Cu3 O36 95.3(4) .
O30 Cu3 O36 96.5(3) .
O6 Cu3 O36 96.6(4) .
O4 Cu3 O36 92.9(4) .
O21 Cu3 Cu4 84.5(2) .
O30 Cu3 Cu4 87.1(2) .
O6 Cu3 Cu4 83.6(2) .
O4 Cu3 Cu4 83.5(2) .
O36 Cu3 Cu4 176.4(3) .
O5 Cu4 O22 170.5(3) .
O5 Cu4 O3 90.4(3) .
O22 Cu4 O3 87.1(3) .
O5 Cu4 O29 89.5(3) .
O22 Cu4 O29 91.1(3) .
O3 Cu4 O29 167.8(3) .
O5 Cu4 O33 92.6(3) .
O22 Cu4 O33 96.7(3) .
O3 Cu4 O33 96.8(3) .
O29 Cu4 O33 95.4(3) .
O5 Cu4 Cu3 85.8(2) .
O22 Cu4 Cu3 84.9(2) .
O3 Cu4 Cu3 86.0(2) .
O29 Cu4 Cu3 81.8(2) .
O33 Cu4 Cu3 176.8(2) .
O26 Cu5 O10 89.1(3) .
O26 Cu5 O28 88.1(3) .
O10 Cu5 O28 165.7(3) .
O26 Cu5 O7 171.2(3) .
O10 Cu5 O7 89.6(3) .
O28 Cu5 O7 91.0(3) .
O26 Cu5 O38 92.9(4) .
O10 Cu5 O38 95.3(4) .
O28 Cu5 O38 98.8(4) .
O7 Cu5 O38 95.9(4) .
O26 Cu5 Cu6 88.2(3) .
O10 Cu5 Cu6 85.4(2) .
O28 Cu5 Cu6 80.5(2) .
O7 Cu5 Cu6 83.0(2) .
O38 Cu5 Cu6 178.7(3) .
O27 Cu6 O9 172.5(3) .
O27 Cu6 O25 86.7(3) .
O9 Cu6 O25 90.9(3) .
O27 Cu6 O8 90.6(3) .
O9 Cu6 O8 90.1(3) .
O25 Cu6 O8 166.8(3) .
O27 Cu6 O31 96.5(3) .
O9 Cu6 O31 90.7(3) .
O25 Cu6 O31 92.8(3) .
O8 Cu6 O31 100.4(3) .
O27 Cu6 Cu5 89.1(2) .
O9 Cu6 Cu5 83.5(2) .
O25 Cu6 Cu5 81.1(2) .
O8 Cu6 Cu5 85.9(2) .
O31 Cu6 Cu5 171.5(2) .
C9 O1 Cu2 123.4(8) .
C9 O2 Cu1 120.6(7) .
C10 O3 Cu4 121.0(7) .
C10 O4 Cu3 123.3(8) .
C19 O5 Cu4 120.2(7) .
C19 O6 Cu3 122.8(7) .
C20 O7 Cu5 124.1(8) .
C20 O8 Cu6 121.9(7) .
C29 O9 Cu6 124.6(8) .
C29 O10 Cu5 120.6(7) .
C30 O11 Cu2 122.5(8) .
C30 O12 Cu1 120.3(8) .
C39 O13 Cu1 122.1(8) .
C39 O14 Cu2 124.0(8) .
C49 O17 Cu1 121.7(8) .
C49 O18 Cu2 122.6(8) .
C59 O21 Cu3 123.5(7) .
C59 O22 Cu4 122.4(8) .
C1A N1 C8A 109.1(9) .
C2 C1 C1A 116.3(11) .
N1 C1A C4A 110.9(10) .
N1 C1A C1 129.0(10) .
C4A C1A C1 120.0(10) .
C1 C2 C3 124.3(11) .
C4 C3 C2 119.3(11) .
C4 C3 C9 121.4(11) .
C2 C3 C9 119.1(11) .
C3 C4 C4A 120.0(11) .
C4 C4A C1A 119.9(10) .
C4 C4A C4B 134.5(10) .
C1A C4A C4B 105.6(10) .
C5 C4B C8A 120.3(10) .
C5 C4B C4A 133.1(10) .
C8A C4B C4A 106.5(10) .
C4B C5 C6 118.4(10) .
C5 C6 C7 119.1(10) .
C5 C6 C10 118.8(10) .
C7 C6 C10 122.1(11) .
C8 C7 C6 123.9(11) .
C8A C8 C7 116.2(10) .
C8 C8A N1 130.0(11) .
C8 C8A C4B 122.1(11) .
N1 C8A C4B 107.8(10) .
O2 C9 O1 125.1(11) .
O2 C9 C3 118.5(11) .
O1 C9 C3 116.3(10) .
O3 C10 O4 126.0(11) .
O3 C10 C6 118.1(11) .
O4 C10 C6 115.9(11) .
C11A N2 C18A 107.8(10) .
C12 C11 C11A 116.8(11) .
N2 C11A C11 127.5(11) .
N2 C11A C14A 111.3(10) .
C11 C11A C14A 121.2(11) .
C11 C12 C13 120.5(12) .
C14 C13 C12 122.0(11) .
C14 C13 C19 119.7(10) .
C12 C13 C19 118.2(11) .
C13 C14 C14A 118.7(11) .
C15 C14B C14A 133.0(11) .
C15 C14B C18A 121.6(11) .
C14A C14B C18A 105.4(10) .
C14 C14A C14B 133.9(11) .
C14 C14A C11A 120.7(11) .
C14B C14A C11A 105.3(10) .
C14B C15 C16 117.7(10) .
C17 C16 C15 121.9(10) .
C17 C16 C20 118.6(10) .
C15 C16 C20 119.4(10) .
C18 C17 C16 121.7(11) .
C17 C18 C18A 118.2(12) .
N2 C18A C14B 110.2(11) .
N2 C18A C18 131.0(11) .
C14B C18A C18 118.8(12) .
O6 C19 O5 127.3(11) .
O6 C19 C13 115.2(11) .
O5 C19 C13 117.4(11) .
O8 C20 O7 125.1(11) .
O8 C20 C16 119.8(10) .
O7 C20 C16 115.1(11) .
C21A N3 C28A 106.5(10) .
C21A C21 C22 119.4(12) .
C21 C21A N3 129.0(12) .
C21 C21A C24A 120.8(12) .
N3 C21A C24A 110.1(10) .
C23 C22 C21 120.2(11) .
C24 C23 C22 122.0(11) .
C24 C23 C29 119.7(11) .
C22 C23 C29 118.3(11) .
C23 C24 C24A 116.7(11) .
C24 C24A C21A 120.8(11) .
C24 C24A C24B 132.2(12) .
C21A C24A C24B 106.9(11) .
C28A C24B C25 120.3(11) .
C28A C24B C24A 106.0(11) .
C25 C24B C24A 133.5(11) .
C26 C25 C24B 117.1(11) .
C25 C26 C27 122.1(11) .
C25 C26 C30 117.3(11) .
C27 C26 C30 120.6(11) .
C28 C27 C26 122.0(11) .
C27 C28 C28A 115.7(11) .
C24B C28A C28 122.5(12) .
C24B C28A N3 110.4(11) .
C28 C28A N3 127.0(11) .
O9 C29 O10 125.9(11) .
O9 C29 C23 118.5(11) .
O10 C29 C23 115.7(11) .
O11 C30 O12 127.2(12) .
O11 C30 C26 118.0(10) .
O12 C30 C26 114.8(11) .
C38A N4 C31A 107.4(9) .
C32 C31 C31A 115.1(11) .
N4 C31A C34A 110.7(10) .
N4 C31A C31 128.7(11) .
C34A C31A C31 120.6(11) .
C33 C32 C31 124.1(11) .
C32 C33 C34 120.0(11) .
C32 C33 C39 120.1(10) .
C34 C33 C39 119.9(11) .
C34A C34 C33 119.3(11) .
C34 C34A C31A 120.8(10) .
C34 C34A C34B 134.7(11) .
C31A C34A C34B 104.4(10) .
C35 C34B C38A 119.3(10) .
C35 C34B C34A 132.8(11) .
C38A C34B C34A 107.9(10) .
C34B C35 C36 119.0(10) .
C37 C36 C35 118.4(11) .
C37 C36 C40 121.2(11) 3_755
C35 C36 C40 120.4(10) 3_755
C38 C37 C36 124.0(11) .
C37 C38 C38A 116.1(11) .
C38 C38A N4 127.3(11) .
C38 C38A C34B 123.2(11) .
N4 C38A C34B 109.4(9) .
O14 C39 O13 124.4(11) .
O14 C39 C33 119.3(11) .
O13 C39 C33 116.3(11) .
O30 C40 O29 126.7(11) .
O30 C40 C36 118.1(10) 3_755
O29 C40 C36 115.2(10) 3_755
C41A N5 C48A 109.0(9) .
C42 C41 C41A 116.8(11) .
N5 C41A C44A 110.6(10) .
N5 C41A C41 129.7(11) .
C44A C41A C41 119.7(12) .
C41 C42 C43 123.2(11) .
C44 C43 C42 120.7(11) .
C44 C43 C49 120.2(10) .
C42 C43 C49 119.1(10) .
C43 C44 C44A 119.1(11) .
C44 C44A C41A 120.2(11) .
C44 C44A C44B 135.2(11) .
C41A C44A C44B 104.4(10) .
C48A C44B C45 119.8(10) .
C48A C44B C44A 108.1(10) .
C45 C44B C44A 132.1(11) .
C46 C45 C44B 117.7(11) .
C45 C46 C47 120.0(10) .
C45 C46 C50 117.1(11) 3_755
C47 C46 C50 122.8(10) 3_755
C48 C47 C46 122.9(11) .
C47 C48 C48A 118.0(11) .
C48 C48A N5 130.5(11) .
C48 C48A C44B 121.4(10) .
N5 C48A C44B 107.9(10) .
O17 C49 O18 125.3(11) .
O17 C49 C43 117.1(10) .
O18 C49 C43 117.6(11) .
O28 C50 O27 127.3(10) .
O28 C50 C46 118.7(11) 3_755
O27 C50 C46 113.9(11) 3_755
C51A N6 C58A 108.7(10) .
C52 C51 C51A 117.3(11) .
C51 C51A N6 128.6(11) .
C51 C51A C54A 122.7(11) .
N6 C51A C54A 108.7(10) .
C51 C52 C53 121.8(11) .
C54 C53 C52 120.6(11) .
C54 C53 C59 119.9(11) .
C52 C53 C59 119.4(11) .
C54A C54 C53 118.8(11) .
C54 C54A C51A 118.7(11) .
C54 C54A C54B 134.1(11) .
C51A C54A C54B 107.2(10) .
C55 C54B C58A 118.9(11) .
C55 C54B C54A 135.4(12) .
C58A C54B C54A 105.6(10) .
C54B C55 C56 119.8(11) .
C57 C56 C55 121.3(12) .
C57 C56 C60 117.3(11) 3_755
C55 C56 C60 121.3(11) 3_755
C56 C57 C58 120.2(13) .
C58A C58 C57 117.5(13) .
C58 C58A N6 128.1(12) .
C58 C58A C54B 122.1(12) .
N6 C58A C54B 109.8(11) .
O22 C59 O21 124.3(11) .
O22 C59 C53 119.5(11) .
O21 C59 C53 116.1(10) .
O26 C60 O25 127.4(11) .
O26 C60 C56 117.0(11) 3_755
O25 C60 C56 115.6(11) 3_755
C60 O25 Cu6 125.0(8) .
C60 O26 Cu5 117.5(7) .
C50 O27 Cu6 116.0(7) .
C50 O28 Cu5 126.7(7) .
C40 O29 Cu4 124.4(7) .
C40 O30 Cu3 120.0(7) .
C61 O31 Cu6 117.4(7) .
O31 C61 N7 126.9(12) .
C61 N7 C62 125.4(12) .
C61 N7 C63 116.5(11) .
C62 N7 C63 117.3(10) .
C64 O32 Cu1 119.1(8) .
O32 C64 N8 128.2(13) .
C64 N8 C66 126.2(13) .
C64 N8 C65 121.5(11) .
C66 N8 C65 112.3(11) .
C67 O33 Cu4 121.5(8) .
O33 C67 N9 125.8(12) .
C67 N9 C68 121.2(11) .
C67 N9 C69 123.4(11) .
C68 N9 C69 115.4(11) .
O34 C70 N10 130.4(17) .
C70 N10 C71 118.4(14) .
C70 N10 C72 125.0(15) .
C71 N10 C72 116.4(14) .
O35 C73 N11 125.3(15) .
C73 N11 C75 124.8(15) .
C73 N11 C74 115.3(13) .
C75 N11 C74 119.9(14) .
O39 C76 N12 125(2) .
C76 N12 C77 120.3(18) .
C76 N12 C78 124(2) .
C77 N12 C78 115.8(18) .
O40 C79 N13 126(3) .
C79 N13 C80 122(3) .
C79 N13 C81 133(3) .
C80 N13 C81 105(3) .
O41 C82 N14 124(2) .
C84 N14 C82 121(3) .
C84 N14 C83 119(3) .
C82 N14 C83 121(2) .
O42 C85 C86 117(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O13 1.949(8) .
Cu1 O12 1.957(8) .
Cu1 O2 1.963(7) .
Cu1 O17 1.971(8) .
Cu1 O32 2.191(7) .
Cu1 Cu2 2.5962(18) .
Cu2 O11 1.944(8) .
Cu2 O1 1.945(8) .
Cu2 O18 1.972(8) .
Cu2 O14 1.974(8) .
Cu2 O37 2.188(9) .
Cu3 O21 1.938(8) .
Cu3 O30 1.939(7) .
Cu3 O6 1.961(8) .
Cu3 O4 1.972(8) .
Cu3 O36 2.185(8) .
Cu3 Cu4 2.6219(18) .
Cu4 O5 1.950(7) .
Cu4 O22 1.957(8) .
Cu4 O3 1.963(7) .
Cu4 O29 1.969(7) .
Cu4 O33 2.133(7) .
Cu5 O26 1.939(8) .
Cu5 O10 1.965(7) .
Cu5 O28 1.972(8) .
Cu5 O7 1.974(8) .
Cu5 O38 2.188(9) .
Cu5 Cu6 2.6261(18) .
Cu6 O27 1.939(7) .
Cu6 O9 1.947(8) .
Cu6 O25 1.953(8) .
Cu6 O8 1.963(7) .
Cu6 O31 2.175(7) .
O1 C9 1.288(13) .
O2 C9 1.260(13) .
O3 C10 1.268(13) .
O4 C10 1.274(13) .
O5 C19 1.276(13) .
O6 C19 1.249(13) .
O7 C20 1.279(12) .
O8 C20 1.254(13) .
O9 C29 1.241(13) .
O10 C29 1.284(13) .
O11 C30 1.233(13) .
O12 C30 1.269(12) .
O13 C39 1.286(13) .
O14 C39 1.226(13) .
O17 C49 1.267(13) .
O18 C49 1.271(13) .
O21 C59 1.285(13) .
O22 C59 1.271(13) .
N1 C1A 1.344(13) .
N1 C8A 1.424(14) .
C1 C2 1.342(15) .
C1 C1A 1.427(15) .
C1A C4A 1.423(14) .
C2 C3 1.413(15) .
C3 C4 1.347(14) .
C3 C9 1.482(16) .
C4 C4A 1.389(15) .
C4A C4B 1.469(15) .
C4B C5 1.370(14) .
C4B C8A 1.426(15) .
C5 C6 1.398(15) .
C6 C7 1.398(15) .
C6 C10 1.479(15) .
C7 C8 1.371(15) .
C8 C8A 1.367(15) .
N2 C11A 1.354(14) .
N2 C18A 1.357(15) .
C11 C12 1.397(16) .
C11 C11A 1.424(16) .
C11A C14A 1.436(15) .
C12 C13 1.443(16) .
C13 C14 1.370(15) .
C13 C19 1.522(16) .
C14 C14A 1.380(15) .
C14B C15 1.400(15) .
C14B C14A 1.425(15) .
C14B C18A 1.455(16) .
C15 C16 1.427(15) .
C16 C17 1.422(15) .
C16 C20 1.476(16) .
C17 C18 1.377(16) .
C18 C18A 1.479(17) .
N3 C21A 1.393(14) .
N3 C28A 1.421(15) .
C21 C21A 1.343(16) .
C21 C22 1.395(16) .
C21A C24A 1.413(17) .
C22 C23 1.390(15) .
C23 C24 1.380(15) .
C23 C29 1.516(16) .
C24 C24A 1.410(16) .
C24A C24B 1.458(16) .
C24B C28A 1.401(16) .
C24B C25 1.415(16) .
C25 C26 1.370(15) .
C26 C27 1.423(15) .
C26 C30 1.505(16) .
C27 C28 1.378(16) .
C28 C28A 1.420(16) .
N4 C38A 1.379(13) .
N4 C31A 1.399(14) .
C31 C32 1.392(16) .
C31 C31A 1.453(15) .
C31A C34A 1.415(15) .
C32 C33 1.384(15) .
C33 C34 1.396(14) .
C33 C39 1.472(16) .
C34 C34A 1.384(15) .
C34A C34B 1.453(14) .
C34B C35 1.396(15) .
C34B C38A 1.408(15) .
C35 C36 1.414(15) .
C36 C37 1.404(15) .
C36 C40 1.482(16) 3_755
C37 C38 1.377(15) .
C38 C38A 1.378(15) .
C40 O30 1.249(13) .
C40 O29 1.260(12) .
C40 C36 1.482(16) 3_755
N5 C41A 1.360(14) .
N5 C48A 1.384(14) .
C41 C42 1.375(16) .
C41 C41A 1.442(16) .
C41A C44A 1.429(15) .
C42 C43 1.398(15) .
C43 C44 1.377(14) .
C43 C49 1.475(16) .
C44 C44A 1.407(15) .
C44A C44B 1.437(15) .
C44B C48A 1.421(16) .
C44B C45 1.426(15) .
C45 C46 1.375(15) .
C46 C47 1.434(15) .
C46 C50 1.503(14) 3_755
C47 C48 1.346(15) .
C48 C48A 1.384(15) .
C50 O28 1.214(13) .
C50 O27 1.322(13) .
C50 C46 1.503(14) 3_755
N6 C51A 1.383(15) .
N6 C58A 1.404(15) .
C51 C52 1.339(16) .
C51 C51A 1.380(16) .
C51A C54A 1.439(15) .
C52 C53 1.432(16) .
C53 C54 1.383(15) .
C53 C59 1.508(16) .
C54 C54A 1.368(15) .
C54A C54B 1.457(15) .
C54B C55 1.339(15) .
C54B C58A 1.423(16) .
C55 C56 1.390(15) .
C56 C57 1.381(17) .
C56 C60 1.566(16) 3_755
C57 C58 1.386(17) .
C58 C58A 1.379(17) .
C60 O26 1.258(13) .
C60 O25 1.269(13) .
C60 C56 1.565(16) 3_755
O31 C61 1.240(14) .
C61 N7 1.339(15) .
N7 C62 1.418(14) .
N7 C63 1.467(16) .
O32 C64 1.259(13) .
C64 N8 1.263(14) .
N8 C66 1.401(15) .
N8 C65 1.501(17) .
O33 C67 1.193(13) .
C67 N9 1.360(14) .
N9 C68 1.448(15) .
N9 C69 1.483(15) .
O34 C70 1.17(2) .
C70 N10 1.38(2) .
N10 C71 1.495(19) .
N10 C72 1.554(19) .
O35 C73 1.217(16) .
C73 N11 1.311(16) .
N11 C75 1.458(17) .
N11 C74 1.542(19) .
O39 C76 1.21(2) .
C76 N12 1.27(2) .
N12 C77 1.41(2) .
N12 C78 1.46(3) .
O40 C79 1.16(3) .
C79 N13 1.20(3) .
N13 C80 1.25(3) .
N13 C81 1.42(3) .
O41 C82 1.10(2) .
C82 N14 1.36(3) .
N14 C84 1.21(3) .
N14 C83 1.50(3) .
O42 C85 1.39(3) .
C85 C86 1.44(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 -0.007 -0.001 0.007 4024 972 ' '
2 0.042 0.409 0.049 9 2 ' '
3 0.128 0.489 0.691 8 0 ' '
4 0.372 0.989 0.809 9 0 ' '
5 0.457 0.909 0.451 8 2 ' '
6 0.542 0.091 0.549 9 2 ' '
7 0.628 0.011 0.191 8 0 ' '
8 0.872 0.511 0.309 9 0 ' '
9 0.957 0.591 0.951 9 2 ' '
