#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/25/7112593.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_7112593
loop_
_publ_author_name
'Pei-Zhou Li'
'Xiao-Jun Wang'
'Kang Zhang'
'Anjaiah Nalaparaju'
'Ruyi Zou'
'Ruqiang Zou'
'Jianwen Jiang'
'Yanli Zhao'
_publ_section_title
;
 'Click'-extended nitrogen-rich metal-organic frameworks and their high
 performance in CO2-selective capture
;
_journal_name_full               Chem.Commun.
_journal_page_first              4683
_journal_paper_doi               10.1039/C3CC49457H
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C53.54 H26.38 Cu6 N8.3 O30'
_chemical_formula_weight         1647.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.4910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   49.1880(6)
_cell_length_b                   37.4243(4)
_cell_length_c                   16.0489(2)
_cell_measurement_reflns_used    2122
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.18
_cell_measurement_theta_min      3.39
_cell_volume                     28728.0(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            104936
_diffrn_reflns_theta_full        73.17
_diffrn_reflns_theta_max         73.17
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.757
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6412
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.919
_refine_diff_density_min         -1.803
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     999
_refine_ls_number_reflns         27665
_refine_ls_number_restraints     666
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3133
_refine_ls_wR_factor_ref         0.3201
_reflns_number_gt                24516
_reflns_number_total             27665
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7112282
_cod_data_source_file            c3cc49457h2.cif
_cod_data_source_block           ML1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'C53.54 H26.38 Cu6 N8.30 O30'
_cod_database_code               7112593
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu3 Cu 0.99396(3) 0.0000 0.91550(8) 0.0280(4) Uani 1 2 d S . 1
C10' C 0.6335(3) 0.1275(4) 0.2564(7) 0.051(3) Uani 0.683(10) 1 d PU A 2
H10' H 0.6387 0.1489 0.2349 0.061 Uiso 0.683(10) 1 calc PR A 2
C9' C 0.6414(4) 0.1151(5) 0.3389(11) 0.077(5) Uani 0.683(10) 1 d PU A 2
N1' N 0.6341(3) 0.0815(4) 0.3520(9) 0.099(5) Uani 0.683(10) 1 d PU A 2
N2' N 0.6163(3) 0.0725(4) 0.2714(7) 0.091(4) Uani 0.683(10) 1 d PU A 2
N3' N 0.6167(4) 0.1026(5) 0.2139(10) 0.087(5) Uani 0.683(10) 1 d PU A 2
C10 C 0.6236(17) 0.138(2) 0.256(5) 0.18(4) Uani 0.317(10) 1 d PU A 1
H10 H 0.6345 0.1526 0.2313 0.221 Uiso 0.117(10) 1 calc PR A 1
C9 C 0.6057(6) 0.1215(9) 0.2091(19) 0.051(6) Uani 0.317(10) 1 d PU A 1
N1 N 0.5866(5) 0.1233(6) 0.2633(12) 0.059(6) Uani 0.317(10) 1 d PU A 1
N2 N 0.6011(6) 0.1340(8) 0.3398(16) 0.078(8) Uani 0.317(10) 1 d PU A 1
N3 N 0.6293(6) 0.1362(8) 0.3360(17) 0.064(6) Uani 0.317(10) 1 d PU A 1
C57 C 0.9765(3) 0.2672(5) 0.4733(13) 0.076(4) Uani 0.384(8) 1 d PU . 4
C58 C 1.0000 0.2459(3) 0.5000 0.046(3) Uani 0.769(15) 2 d SPU . 4
N12 N 1.0170(4) 0.2656(5) 0.5723(13) 0.055(5) Uani 0.384(8) 1 d PU . 4
N11 N 1.0032(4) 0.2975(5) 0.5793(15) 0.085(7) Uani 0.384(8) 1 d PU . 4
N10 N 0.97828(13) 0.29850(17) 0.5197(4) 0.092(7) Uani 0.384(8) 1 d PU . 4
H58 H 0.9661 0.3154 0.5126 0.111 Uiso 0.384(8) 1 calc PR . 4
N6 N 0.89389(13) 0.13355(17) 0.8527(4) 0.118(7) Uani 0.616(8) 1 d PRU . 1
N5 N 0.88443(13) 0.16907(17) 0.8590(4) 0.100(5) Uani 0.616(8) 1 d PRU . 1
N4 N 0.86797(13) 0.17917(17) 0.7775(4) 0.100(5) Uani 0.616(8) 1 d PRU . 1
C27 C 0.86726(13) 0.14989(17) 0.7207(4) 0.085(6) Uani 0.616(8) 1 d PRU . 1
C28 C 0.88328(13) 0.12169(17) 0.7672(4) 0.057(4) Uani 0.616(8) 1 d PRU . 1
H28 H 0.8863 0.0994 0.7455 0.068 Uiso 0.616(8) 1 d PR . 1
C28' C 0.88311(13) 0.12078(17) 0.7705(4) 0.18(5) Uani 0.384(8) 1 d PRU . 2
H28' H 0.9001 0.1209 0.7544 0.159 Uiso 0.384(8) 1 d PR . 2
C27' C 0.87913(13) 0.11193(17) 0.8529(4) 0.057(5) Uani 0.384(8) 1 d PRU . 2
N4' N 0.85018(13) 0.11511(17) 0.8503(4) 0.086(7) Uani 0.384(8) 1 d PRU . 2
N5' N 0.83627(13) 0.12592(17) 0.7664(4) 0.085(7) Uani 0.384(8) 1 d PRU . 2
N6' N 0.85662(13) 0.12943(17) 0.7171(4) 0.080(7) Uani 0.384(8) 1 d PRU . 2
N7 N 0.78462(13) -0.01100(17) 0.0350(4) 0.15(3) Uani 0.384(8) 1 d PRU . 4
N8 N 0.76730(13) 0.00506(17) 0.0839(4) 0.178(15) Uani 0.384(8) 1 d PRU . 4
N9 N 0.73965(13) 0.00656(17) 0.0321(4) 0.18(4) Uani 0.384(8) 1 d PRU . 4
C43 C 0.73988(13) -0.00857(17) -0.0488(4) 0.15(7) Uani 0.384(8) 1 d PRU . 4
C42 C 0.76767(13) -0.01942(17) -0.0471(4) 0.25(13) Uani 0.384(8) 1 d PRU . 4
O10 O 0.78220(14) 0.21731(17) 0.5876(4) 0.0525(15) Uani 1 1 d U . .
Cu1 Cu 0.49781(2) 0.0000 -0.08426(7) 0.0231(3) Uani 1 2 d S . .
Cu2 Cu 0.74675(2) 0.24719(2) 0.41578(6) 0.0252(3) Uani 1 1 d . . .
Cu7 Cu 0.90235(2) 0.11055(2) 0.33164(6) 0.0317(3) Uani 1 1 d . . .
Cu5 Cu 0.65136(2) 0.14239(2) -0.17677(6) 0.0300(3) Uani 1 1 d . . .
Cu4 Cu 0.61029(2) 0.10490(2) -0.27478(6) 0.0289(3) Uani 1 1 d . . .
Cu6 Cu 0.85848(2) 0.14226(2) 0.23125(6) 0.0335(3) Uani 1 1 d . . .
O4 O 0.63093(12) 0.13139(14) -0.0860(3) 0.0447(12) Uani 1 1 d U . .
O3 O 0.59700(12) 0.10042(16) -0.1711(4) 0.0495(14) Uani 1 1 d U . .
O1 O 0.52712(13) 0.03595(16) -0.0612(4) 0.0454(13) Uani 1 1 d U . .
O25 O 0.4887(3) 0.0000 -0.2196(6) 0.071(3) Uani 1 2 d SU . .
H25 H 0.4811 0.0189 -0.2376 0.106 Uiso 0.50 1 calc PR . .
O2 O 0.53021(12) 0.03643(16) 0.0787(4) 0.0475(13) Uani 1 1 d U . .
O23 O 0.87338(13) 0.31579(15) 0.2147(4) 0.0497(14) Uani 1 1 d U . .
O24 O 0.90768(14) 0.34863(15) 0.2962(5) 0.0588(16) Uani 1 1 d U . .
O8 O 0.71916(13) 0.21022(17) 0.4254(4) 0.0501(14) Uani 1 1 d U . .
O28 O 0.68521(16) 0.1692(2) -0.0911(5) 0.074(2) Uani 1 1 d U . .
H28A H 0.6790 0.1821 -0.0585 0.111 Uiso 1 1 calc R . .
O29 O 0.5764(2) 0.0763(3) -0.3619(8) 0.109(3) Uani 1 1 d U . .
H29 H 0.5697 0.0615 -0.3349 0.163 Uiso 1 1 calc R . .
O19 O 0.66896(12) 0.09473(13) -0.1582(4) 0.0479(13) Uani 1 1 d U . .
O20 O 0.63398(13) 0.06371(15) -0.2371(4) 0.0507(14) Uani 1 1 d U . .
O9 O 0.77683(14) 0.21210(17) 0.4475(4) 0.0538(15) Uani 1 1 d U . .
O12 O 0.88275(12) 0.12147(14) 0.4227(3) 0.0447(12) Uani 1 1 d U . .
O11 O 0.84622(13) 0.14841(17) 0.3370(4) 0.0537(15) Uani 1 1 d U . .
O17 O 0.84285(15) 0.09441(16) 0.2182(5) 0.0667(17) Uani 1 1 d U . .
O18 O 0.87960(13) 0.06677(14) 0.3032(4) 0.0496(13) Uani 1 1 d U . .
O16 O 0.87896(15) 0.13103(19) 1.1436(4) 0.0667(18) Uani 1 1 d U . .
O15 O 0.91554(13) 0.10314(15) 1.2261(4) 0.0506(14) Uani 1 1 d U . .
O22 O 0.91689(11) 0.15997(13) 0.3396(4) 0.0447(12) Uani 1 1 d U . .
O21 O 0.87972(14) 0.18642(15) 0.2575(5) 0.0586(16) Uani 1 1 d U . .
O13 O 0.96656(14) 0.03705(17) 0.9300(4) 0.0521(15) Uani 1 1 d U . .
O27 O 0.9810(3) 0.0000 0.7777(6) 0.090(4) Uani 1 2 d SU . .
H27 H 0.9941 -0.0065 0.7576 0.135 Uiso 0.50 1 calc PR . 1
O6 O 0.63082(13) 0.11488(16) 0.6365(3) 0.0545(15) Uani 1 1 d U . .
O5 O 0.66485(12) 0.14767(15) 0.7177(3) 0.0452(13) Uani 1 1 d U . .
O26 O 0.7412(3) 0.2441(2) 0.2802(6) 0.108(3) Uani 1 1 d U . .
H26 H 0.7331 0.2621 0.2580 0.161 Uiso 1 1 calc R . .
O14 O 0.97708(14) 0.03618(17) 1.0724(4) 0.0505(14) Uani 1 1 d U . .
O7 O 0.72515(13) 0.21511(17) 0.5657(4) 0.0470(13) Uani 1 1 d U . .
C8 C 0.60955(16) 0.11320(17) -0.1009(4) 0.0349(14) Uani 1 1 d U . .
C4 C 0.59713(17) 0.10247(19) -0.0263(5) 0.0417(16) Uani 1 1 d U . .
C5 C 0.6112(2) 0.1130(3) 0.0579(5) 0.066(3) Uani 1 1 d U A .
H5 H 0.6274 0.1267 0.0687 0.079 Uiso 1 1 calc R . .
C6 C 0.5989(2) 0.1015(3) 0.1222(6) 0.076(3) Uani 1 1 d U . .
C7 C 0.5753(2) 0.0809(3) 0.1086(6) 0.067(3) Uani 1 1 d U A .
H7 H 0.5679 0.0738 0.1545 0.081 Uiso 1 1 calc R . .
C2 C 0.56239(17) 0.0706(2) 0.0259(5) 0.0379(15) Uani 1 1 d U . .
C3 C 0.57375(18) 0.0828(2) -0.0399(5) 0.0441(18) Uani 1 1 d U A .
H3 H 0.5648 0.0771 -0.0960 0.053 Uiso 1 1 calc R . .
C1 C 0.53775(16) 0.0451(2) 0.0152(5) 0.0373(16) Uani 1 1 d U A .
C56 C 0.89623(17) 0.31998(18) 0.2686(4) 0.0388(16) Uani 1 1 d U . .
C52 C 0.91324(18) 0.28657(19) 0.3037(5) 0.0470(18) Uani 1 1 d U . .
C51 C 0.90199(17) 0.25269(19) 0.2848(5) 0.0447(17) Uani 1 1 d U . .
H51 H 0.8845 0.2502 0.2477 0.054 Uiso 1 1 calc R . .
C50 C 0.91647(19) 0.2228(2) 0.3203(7) 0.052(2) Uani 1 1 d U . .
C55 C 0.9425(2) 0.2263(2) 0.3773(7) 0.065(3) Uani 1 1 d U . .
H55 H 0.9522 0.2062 0.4021 0.078 Uiso 1 1 calc R . .
C54 C 0.9539(2) 0.2605(3) 0.3966(8) 0.075(3) Uani 1 1 d U . .
C53 C 0.9387(2) 0.2902(2) 0.3597(7) 0.067(3) Uani 1 1 d U . .
H53 H 0.9460 0.3130 0.3734 0.081 Uiso 1 1 calc R . .
C17 C 0.65185(18) 0.1351(2) 0.6484(5) 0.0446(17) Uani 1 1 d U . .
C13 C 0.66150(18) 0.1439(2) 0.5692(5) 0.0492(19) Uani 1 1 d U . .
C14 C 0.68367(15) 0.16621(19) 0.5707(4) 0.0380(15) Uani 1 1 d U . .
H14 H 0.6945 0.1744 0.6226 0.046 Uiso 1 1 calc R . .
C12 C 0.6459(2) 0.1303(3) 0.4917(6) 0.073(3) Uani 1 1 d U A .
H12 H 0.6306 0.1156 0.4904 0.087 Uiso 1 1 calc R . .
C15 C 0.68989(17) 0.1768(2) 0.4917(5) 0.0400(16) Uani 1 1 d U . .
C16 C 0.6758(2) 0.1632(3) 0.4171(5) 0.061(2) Uani 1 1 d U A .
H16 H 0.6806 0.1698 0.3665 0.074 Uiso 1 1 calc R . .
C11 C 0.6540(3) 0.1392(4) 0.4150(7) 0.092(4) Uani 1 1 d U . .
C18 C 0.71348(16) 0.2027(2) 0.4926(5) 0.0410(18) Uani 1 1 d U . .
C48 C 0.65775(16) 0.06665(18) -0.1841(5) 0.0387(15) Uani 1 1 d U . .
C46 C 0.67295(17) 0.03269(19) -0.1577(6) 0.0474(18) Uani 1 1 d U . .
C45 C 0.6974(2) 0.0321(3) -0.1032(8) 0.078(3) Uani 1 1 d U . .
H45 H 0.7065 0.0535 -0.0849 0.093 Uiso 1 1 calc R B 1
C47 C 0.6598(2) 0.0000 -0.1877(6) 0.037(2) Uani 1 2 d SU . .
H47 H 0.6426 0.0000 -0.2270 0.044 Uiso 1 2 calc SR . .
C19 C 0.78863(17) 0.2058(2) 0.5234(5) 0.0419(17) Uani 1 1 d U . .
C20 C 0.81329(19) 0.1807(2) 0.5363(6) 0.048(2) Uani 1 1 d U . .
C25 C 0.8260(3) 0.1699(3) 0.6184(8) 0.083(4) Uani 1 1 d U . .
H25A H 0.8180 0.1762 0.6636 0.099 Uiso 1 1 calc R . .
C24 C 0.8502(3) 0.1500(4) 0.6348(8) 0.095(4) Uani 1 1 d U . .
C23 C 0.8622(2) 0.1385(3) 0.5682(6) 0.073(3) Uani 1 1 d U . .
H23 H 0.8785 0.1251 0.5788 0.088 Uiso 1 1 calc R . .
C22 C 0.84812(17) 0.1485(2) 0.4838(5) 0.0428(16) Uani 1 1 d U . .
C21 C 0.8248(2) 0.1688(2) 0.4711(6) 0.0499(19) Uani 1 1 d U . .
H21 H 0.8161 0.1751 0.4152 0.060 Uiso 1 1 calc R . .
C26 C 0.85970(18) 0.1381(2) 0.4065(5) 0.0449(17) Uani 1 1 d U . .
C37 C 0.8553(2) 0.0671(2) 0.2503(7) 0.055(2) Uani 1 1 d U . .
C38 C 0.8405(2) 0.0318(2) 0.2257(7) 0.056(2) Uani 1 1 d U . .
C40 C 0.8148(3) 0.0321(3) 0.1687(10) 0.090(4) Uani 1 1 d U . .
H40 H 0.8061 0.0536 0.1492 0.108 Uiso 1 1 calc R . .
C39 C 0.8544(3) 0.0000 0.2537(8) 0.048(3) Uani 1 2 d SU . .
H39 H 0.8722 0.0000 0.2898 0.058 Uiso 1 2 calc SR . .
C35 C 0.9021(2) 0.1130(2) 1.1596(6) 0.052(2) Uani 1 1 d U . .
C31 C 0.91162(19) 0.1054(2) 1.0792(5) 0.0528(19) Uani 1 1 d U . .
C30 C 0.8957(3) 0.1182(3) 1.0019(7) 0.087(4) Uani 1 1 d U . .
H30 H 0.8798 0.1321 1.0001 0.104 Uiso 1 1 calc R . .
C29 C 0.9042(3) 0.1095(4) 0.9256(8) 0.101(4) Uani 1 1 d U . .
C34 C 0.9259(3) 0.0866(3) 0.9262(7) 0.074(3) Uani 1 1 d U . .
H34 H 0.9309 0.0811 0.8753 0.089 Uiso 1 1 calc R . .
C33 C 0.93949(19) 0.0723(2) 0.9980(5) 0.0475(18) Uani 1 1 d U . .
C32 C 0.93376(17) 0.0827(2) 1.0796(5) 0.0464(17) Uani 1 1 d U . .
H32 H 0.9448 0.0742 1.1309 0.056 Uiso 1 1 calc R . .
C49 C 0.90358(16) 0.1869(2) 0.3059(5) 0.0417(16) Uani 1 1 d U . .
C36 C 0.96310(19) 0.0463(2) 0.9999(6) 0.0456(19) Uani 1 1 d U . .
O31 O 0.93772(17) 0.0868(3) 0.4186(6) 0.089(2) Uani 1 1 d U . .
H31 H 0.9322 0.0728 0.4502 0.133 Uiso 1 1 calc R . .
O30 O 0.8226(2) 0.1664(3) 0.1492(8) 0.115(3) Uani 1 1 d U . .
H30A H 0.8175 0.1543 0.1060 0.173 Uiso 1 1 calc R . .
C41 C 0.8023(5) 0.0000 0.1413(17) 0.115(7) Uani 1 2 d SU . .
C44 C 0.7099(4) 0.0000 -0.0728(14) 0.095(5) Uani 1 2 d SU . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 '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
O14 Cu3 O14 88.4(4) 2_757 5_757
O14 Cu3 O13 167.8(3) 2_757 6
O14 Cu3 O13 90.2(3) 5_757 6
O14 Cu3 O13 90.2(3) 2_757 .
O14 Cu3 O13 167.8(3) 5_757 .
O13 Cu3 O13 88.6(4) 6 .
O14 Cu3 O27 97.9(3) 2_757 .
O14 Cu3 O27 97.9(3) 5_757 .
O13 Cu3 O27 94.3(3) 6 .
O13 Cu3 O27 94.3(3) . .
O14 Cu3 Cu3 85.00(18) 2_757 5_757
O14 Cu3 Cu3 85.00(18) 5_757 5_757
O13 Cu3 Cu3 82.85(19) 6 5_757
O13 Cu3 Cu3 82.85(19) . 5_757
O27 Cu3 Cu3 176.0(4) . 5_757
N3' C10' C9' 105.2(13) . .
N3' C10' H10' 127.6 . .
C9' C10' H10' 127.2 . .
N1' C9' C10' 116.3(16) . .
N1' C9' C11 120.2(14) . .
C10' C9' C11 122.9(15) . .
C9' N1' N2' 102.2(14) . .
N1' N2' N3' 107.1(11) . .
C10' N3' N2' 108.5(14) . .
C10' N3' C6 131.6(14) . .
N2' N3' C6 119.9(12) . .
C9 C10 N3 126(7) . .
C9 C10 N2 87(5) . .
N3 C10 N2 46(3) . .
C9 C10 N1 47(3) . .
N3 C10 N1 85(4) . .
N2 C10 N1 40.3(18) . .
C9 C10 H10 116.1 . .
N3 C10 H10 117.8 . .
N2 C10 H10 144.2 . .
N1 C10 H10 145.3 . .
C10 C9 N1 95(4) . .
C10 C9 C6 142(4) . .
N1 C9 C6 123(2) . .
N2 N1 C9 107(2) . .
N2 N1 C10 70(3) . .
C9 N1 C10 38(3) . .
N1 N2 N3 107(2) . .
N1 N2 C10 70(3) . .
N3 N2 C10 40(3) . .
C10 N3 N2 94(4) . .
C10 N3 C11 142(4) . .
N2 N3 C11 124(2) . .
N12 C57 C58 77.0(17) 2_756 .
N12 C57 N10 122(3) 2_756 .
C58 C57 N10 112.2(11) . .
N12 C57 C54 69.0(17) 2_756 .
C58 C57 C54 124.8(13) . .
N10 C57 C54 122.4(12) . .
N12 C57 N11 46(2) 2_756 2_756
C58 C57 N11 89.6(13) . 2_756
N10 C57 N11 75.8(12) . 2_756
C54 C57 N11 96.2(14) . 2_756
C57 C58 C57 109.7(17) . 2_756
C57 C58 N12 35.3(10) . 2_756
C57 C58 N12 103.6(11) 2_756 2_756
C57 C58 N12 103.6(11) . .
C57 C58 N12 35.3(10) 2_756 .
N12 C58 N12 119.3(18) 2_756 .
C57 N12 N11 107(3) 2_756 .
C57 N12 C54 76.3(19) 2_756 2_756
N11 N12 C54 124.2(15) . 2_756
C57 N12 C58 67.7(15) 2_756 .
N11 N12 C58 107.4(15) . .
C54 N12 C58 123.6(14) 2_756 .
N10 N11 N12 110.0(14) . .
N10 N11 C57 101.0(13) . 2_756
N12 N11 C57 26.8(10) . 2_756
N11 N10 C57 106.7(10) . .
N11 N10 H58 126.5 . .
C57 N10 H58 126.8 . .
N5 N6 C28 108.0 . .
N5 N6 C29 125.0(5) . .
C28 N6 C29 124.0(7) . .
N4 N5 N6 108.0 . .
C27 N4 N5 108.0 . .
N4 C27 C28 108.0 . .
N4 C27 C24 122.3(6) . .
C28 C27 C24 129.3(6) . .
C27 C28 N6 108.0 . .
C27 C28 H28 126.0 . .
N6 C28 H28 126.0 . .
C27 C28 H28' 109.4 . .
N6 C28 H28' 94.7 . .
H28 C28 H28' 69.4 . .
C27' C28' N6' 108.0 . .
C27' C28' H28 106.0 . .
N6' C28' H28 99.2 . .
C27' C28' H28' 126.0 . .
N6' C28' H28' 126.0 . .
H28 C28' H28' 68.3 . .
C28' C27' N4' 108.0 . .
C28' C27' C29 118.3(6) . .
N4' C27' C29 132.0(5) . .
N5' N4' C27' 108.0 . .
N6' N5' N4' 108.0 . .
N5' N6' C28' 108.0 . .
N5' N6' C24 120.5(5) . .
C28' N6' C24 128.7(6) . .
N7 N7 N8 80.2(5) 6 6
N7 N7 C42 102.8 6 .
N8 N7 C42 105.75(10) 6 .
N7 N7 N8 65.0 6 .
N8 N7 N8 15.2(5) 6 .
C42 N7 N8 108.0 . .
N7 N7 C41 76.6(3) 6 .
N8 N7 C41 68.0(8) 6 .
C42 N7 C41 173.7(8) . .
N8 N7 C41 66.0(8) . .
N7 N7 C42 50.6(3) 6 6
N8 N7 C42 94.4(5) 6 6
C42 N7 C42 52.3(3) . 6
N8 N7 C42 84.34(15) . 6
C41 N7 C42 126.8(6) . 6
N8 N8 N7 99.8(5) 6 6
N8 N8 N9 92.3 6 .
N7 N8 N9 108.13(6) 6 .
N8 N8 N7 65.0 6 .
N7 N8 N7 34.8(6) 6 .
N9 N8 N7 108.0 . .
N8 N8 N9 73.0(5) 6 6
N7 N8 N9 110.73(11) 6 6
N9 N8 N9 19.3(5) . 6
N7 N8 N9 98.9(2) . 6
N8 N8 C41 83.8(2) 6 .
N7 N8 C41 68.7(9) 6 .
N9 N8 C41 174.4(7) . .
N7 N8 C41 66.7(8) . .
N9 N8 C41 156.4(7) 6 .
N9 N9 C43 93.3(6) 6 6
N9 N9 N8 87.7 6 .
C43 N9 N8 110.9 6 .
N9 N9 C43 66.5 6 .
C43 N9 C43 26.8(6) 6 .
N8 N9 C43 108.0 . .
N9 N9 N8 73.0(5) 6 6
C43 N9 N8 110.81(19) 6 6
N8 N9 N8 14.8(5) . 6
C43 N9 N8 101.2(2) . 6
C43 C43 N9 86.7(6) 6 6
C43 C43 C42 106.6 6 .
N9 C43 C42 103.23(16) 6 .
C43 C43 N9 66.5 6 .
N9 C43 N9 20.2(6) 6 .
C42 C43 N9 108.0 . .
C43 C43 C42 52.4(3) 6 6
N9 C43 C42 98.1(4) 6 6
C42 C43 C42 54.2(3) . 6
N9 C43 C42 85.29(15) . 6
C43 C42 N7 108.0 . .
C43 C42 C42 73.4 . 6
N7 C42 C42 77.2 . 6
C43 C42 C43 21.0(3) . 6
N7 C42 C43 99.94(14) . 6
C42 C42 C43 52.4(3) 6 6
C43 C42 N7 96.52(15) . 6
N7 C42 N7 26.6(3) . 6
C42 C42 N7 50.6(3) 6 6
C43 C42 N7 81.7(4) 6 6
C19 O10 Cu2 123.4(6) . 7_656
O1 Cu1 O1 87.6(4) . 6
O1 Cu1 O2 166.8(3) . 5_655
O1 Cu1 O2 90.5(3) 6 5_655
O1 Cu1 O2 90.5(3) . 2_655
O1 Cu1 O2 166.8(3) 6 2_655
O2 Cu1 O2 88.4(4) 5_655 2_655
O1 Cu1 O25 99.5(3) . .
O1 Cu1 O25 99.5(3) 6 .
O2 Cu1 O25 93.7(3) 5_655 .
O2 Cu1 O25 93.7(3) 2_655 .
O1 Cu1 Cu1 85.77(17) . 5_655
O1 Cu1 Cu1 85.77(17) 6 5_655
O2 Cu1 Cu1 81.07(19) 5_655 5_655
O2 Cu1 Cu1 81.07(19) 2_655 5_655
O25 Cu1 Cu1 172.6(4) . 5_655
O10 Cu2 O7 89.9(3) 7_656 7_656
O10 Cu2 O9 166.9(3) 7_656 .
O7 Cu2 O9 88.9(3) 7_656 .
O10 Cu2 O8 88.2(3) 7_656 .
O7 Cu2 O8 166.9(3) 7_656 .
O9 Cu2 O8 90.1(3) . .
O10 Cu2 O26 95.1(4) 7_656 .
O7 Cu2 O26 96.5(4) 7_656 .
O9 Cu2 O26 98.0(4) . .
O8 Cu2 O26 96.6(4) . .
O10 Cu2 Cu2 83.52(19) 7_656 7_656
O7 Cu2 Cu2 82.79(17) 7_656 7_656
O9 Cu2 Cu2 83.36(19) . 7_656
O8 Cu2 Cu2 84.10(19) . 7_656
O26 Cu2 Cu2 178.5(3) . 7_656
O15 Cu7 O12 169.2(3) 1_554 .
O15 Cu7 O18 88.1(3) 1_554 .
O12 Cu7 O18 89.7(2) . .
O15 Cu7 O22 90.0(2) 1_554 .
O12 Cu7 O22 89.4(2) . .
O18 Cu7 O22 165.4(2) . .
O15 Cu7 O31 97.0(3) 1_554 .
O12 Cu7 O31 93.8(3) . .
O18 Cu7 O31 97.9(3) . .
O22 Cu7 O31 96.8(3) . .
O15 Cu7 Cu6 85.70(19) 1_554 .
O12 Cu7 Cu6 83.59(16) . .
O18 Cu7 Cu6 83.91(18) . .
O22 Cu7 Cu6 81.47(16) . .
O31 Cu7 Cu6 176.8(3) . .
O5 Cu5 O19 89.8(2) 1_554 .
O5 Cu5 O23 87.9(2) 1_554 7_655
O19 Cu5 O23 166.5(3) . 7_655
O5 Cu5 O4 167.7(2) 1_554 .
O19 Cu5 O4 88.9(2) . .
O23 Cu5 O4 90.5(2) 7_655 .
O5 Cu5 O28 97.9(3) 1_554 .
O19 Cu5 O28 94.5(3) . .
O23 Cu5 O28 99.0(3) 7_655 .
O4 Cu5 O28 94.3(3) . .
O5 Cu5 Cu4 84.59(17) 1_554 .
O19 Cu5 Cu4 81.84(18) . .
O23 Cu5 Cu4 84.73(19) 7_655 .
O4 Cu5 Cu4 83.14(16) . .
O28 Cu5 Cu4 175.6(2) . .
O3 Cu4 O20 87.8(3) . .
O3 Cu4 O24 89.9(3) . 7_655
O20 Cu4 O24 168.5(3) . 7_655
O3 Cu4 O6 167.3(2) . 1_554
O20 Cu4 O6 90.2(3) . 1_554
O24 Cu4 O6 89.5(3) 7_655 1_554
O3 Cu4 O29 98.5(3) . .
O20 Cu4 O29 97.1(4) . .
O24 Cu4 O29 94.4(4) 7_655 .
O6 Cu4 O29 94.2(3) 1_554 .
O3 Cu4 Cu5 84.22(17) . .
O20 Cu4 Cu5 85.22(19) . .
O24 Cu4 Cu5 83.3(2) 7_655 .
O6 Cu4 Cu5 83.10(17) 1_554 .
O29 Cu4 Cu5 176.5(3) . .
O17 Cu6 O11 90.5(3) . .
O17 Cu6 O21 170.1(3) . .
O11 Cu6 O21 88.3(3) . .
O17 Cu6 O16 88.9(3) . 1_554
O11 Cu6 O16 165.9(3) . 1_554
O21 Cu6 O16 89.9(3) . 1_554
O17 Cu6 O30 94.3(4) . .
O11 Cu6 O30 96.2(4) . .
O21 Cu6 O30 95.6(4) . .
O16 Cu6 O30 97.9(4) 1_554 .
O17 Cu6 Cu7 84.2(2) . .
O11 Cu6 Cu7 84.08(17) . .
O21 Cu6 Cu7 85.9(2) . .
O16 Cu6 Cu7 81.9(2) 1_554 .
O30 Cu6 Cu7 178.4(4) . .
C8 O4 Cu5 121.7(5) . .
C8 O3 Cu4 123.3(5) . .
C1 O1 Cu1 119.5(5) . .
Cu1 O25 H25 110.2 . .
C1 O2 Cu1 125.7(6) . 5_655
C56 O23 Cu5 119.8(5) . 7_655
C56 O24 Cu4 123.9(6) . 7_655
C18 O8 Cu2 122.7(6) . .
Cu5 O28 H28A 109.5 . .
Cu4 O29 H29 109.3 . .
C48 O19 Cu5 125.6(5) . .
C48 O20 Cu4 121.8(5) . .
C19 O9 Cu2 122.3(5) . .
C26 O12 Cu7 121.2(5) . .
C26 O11 Cu6 123.2(5) . .
C37 O17 Cu6 124.9(7) . .
C37 O18 Cu7 122.0(5) . .
C35 O16 Cu6 123.0(6) . 1_556
C35 O15 Cu7 120.5(6) . 1_556
C49 O22 Cu7 125.4(5) . .
C49 O21 Cu6 121.8(5) . .
C36 O13 Cu3 123.3(6) . .
C17 O6 Cu4 123.2(5) . 1_556
C17 O5 Cu5 121.8(5) . 1_556
Cu2 O26 H26 109.4 . .
C36 O14 Cu3 122.0(5) . 5_757
C18 O7 Cu2 123.9(5) . 7_656
O4 C8 O3 127.5(6) . .
O4 C8 C4 118.5(6) . .
O3 C8 C4 113.9(6) . .
C3 C4 C5 121.1(7) . .
C3 C4 C8 120.3(7) . .
C5 C4 C8 118.6(7) . .
C6 C5 C4 115.1(8) . .
C6 C5 H5 122.4 . .
C4 C5 H5 122.5 . .
C5 C6 C7 124.0(9) . .
C5 C6 N3' 117.4(10) . .
C7 C6 N3' 116.3(10) . .
C5 C6 C9 119.0(13) . .
C7 C6 C9 114.2(13) . .
N3' C6 C9 33.4(11) . .
C6 C7 C2 119.3(7) . .
C6 C7 H7 120.6 . .
C2 C7 H7 120.2 . .
C3 C2 C7 117.8(7) . .
C3 C2 C1 125.0(7) . .
C7 C2 C1 117.1(6) . .
C4 C3 C2 122.7(7) . .
C4 C3 H3 118.6 . .
C2 C3 H3 118.7 . .
O2 C1 O1 127.5(7) . .
O2 C1 C2 117.8(7) . .
O1 C1 C2 114.7(6) . .
O24 C56 O23 127.6(7) . .
O24 C56 C52 114.1(7) . .
O23 C56 C52 118.3(7) . .
C53 C52 C51 119.5(7) . .
C53 C52 C56 119.7(7) . .
C51 C52 C56 120.5(7) . .
C50 C51 C52 120.7(8) . .
C50 C51 H51 119.9 . .
C52 C51 H51 119.4 . .
C51 C50 C55 120.2(7) . .
C51 C50 C49 120.8(8) . .
C55 C50 C49 118.8(8) . .
C54 C55 C50 119.2(9) . .
C54 C55 H55 120.2 . .
C50 C55 H55 120.6 . .
C55 C54 C53 119.3(9) . .
C55 C54 N12 121.3(12) . 2_756
C53 C54 N12 116.0(11) . 2_756
C55 C54 C57 121.7(12) . .
C53 C54 C57 116.2(10) . .
N12 C54 C57 34.8(10) 2_756 .
C52 C53 C54 121.1(8) . .
C52 C53 H53 119.6 . .
C54 C53 H53 119.3 . .
O5 C17 O6 126.7(7) . .
O5 C17 C13 118.6(7) . .
O6 C17 C13 114.7(7) . .
C14 C13 C12 120.6(7) . .
C14 C13 C17 122.0(7) . .
C12 C13 C17 117.3(7) . .
C13 C14 C15 119.2(7) . .
C13 C14 H14 120.5 . .
C15 C14 H14 120.3 . .
C13 C12 C11 118.7(8) . .
C13 C12 H12 120.7 . .
C11 C12 H12 120.6 . .
C16 C15 C14 121.2(7) . .
C16 C15 C18 119.3(7) . .
C14 C15 C18 119.5(7) . .
C15 C16 C11 120.1(8) . .
C15 C16 H16 119.5 . .
C11 C16 H16 120.4 . .
C16 C11 C12 120.1(10) . .
C16 C11 C9' 124.5(10) . .
C12 C11 C9' 114.2(10) . .
C16 C11 N3 121.5(14) . .
C12 C11 N3 111.6(14) . .
C9' C11 N3 37.3(11) . .
O8 C18 O7 126.3(7) . .
O8 C18 C15 118.6(7) . .
O7 C18 C15 115.2(7) . .
O19 C48 O20 125.0(7) . .
O19 C48 C46 119.0(7) . .
O20 C48 C46 115.9(7) . .
C45 C46 C47 119.2(8) . .
C45 C46 C48 121.8(8) . .
C47 C46 C48 118.9(8) . .
C46 C45 C44 120.7(11) . .
C46 C45 H45 119.9 . .
C44 C45 H45 119.4 . .
C46 C47 C46 119.7(10) . 6
C46 C47 H47 120.1 . .
C46 C47 H47 120.1 6 .
O10 C19 O9 127.1(8) . .
O10 C19 C20 117.5(8) . .
O9 C19 C20 115.4(7) . .
C21 C20 C25 117.2(8) . .
C21 C20 C19 123.9(8) . .
C25 C20 C19 118.8(7) . .
C24 C25 C20 121.2(9) . .
C24 C25 H25A 119.7 . .
C20 C25 H25A 119.1 . .
C25 C24 C23 121.2(11) . .
C25 C24 C27 118.0(11) . .
C23 C24 C27 118.3(10) . .
C25 C24 N6' 116.2(10) . .
C23 C24 N6' 118.4(9) . .
C27 C24 N6' 36.5(3) . .
C24 C23 C22 116.7(9) . .
C24 C23 H23 121.7 . .
C22 C23 H23 121.6 . .
C21 C22 C23 120.0(7) . .
C21 C22 C26 118.9(7) . .
C23 C22 C26 121.0(7) . .
C22 C21 C20 123.6(8) . .
C22 C21 H21 118.3 . .
C20 C21 H21 118.1 . .
O11 C26 O12 127.8(7) . .
O11 C26 C22 115.7(7) . .
O12 C26 C22 116.3(7) . .
O17 C37 O18 124.7(8) . .
O17 C37 C38 116.9(9) . .
O18 C37 C38 118.4(8) . .
C40 C38 C39 121.8(9) . .
C40 C38 C37 118.3(9) . .
C39 C38 C37 119.6(10) . .
C41 C40 C38 118.5(13) . .
C41 C40 H40 121.1 . .
C38 C40 H40 120.4 . .
C38 C39 C38 117.4(12) 6 .
C38 C39 H39 121.3 6 .
C38 C39 H39 121.3 . .
O15 C35 O16 128.7(8) . .
O15 C35 C31 119.9(8) . .
O16 C35 C31 111.4(8) . .
C32 C31 C30 119.9(7) . .
C32 C31 C35 121.1(7) . .
C30 C31 C35 118.5(8) . .
C31 C30 C29 117.9(9) . .
C31 C30 H30 121.0 . .
C29 C30 H30 121.1 . .
C34 C29 C30 121.8(11) . .
C34 C29 N6 121.0(9) . .
C30 C29 N6 115.3(10) . .
C34 C29 C27' 123.0(11) . .
C30 C29 C27' 107.5(10) . .
N6 C29 C27' 43.1(4) . .
C33 C34 C29 120.1(10) . .
C33 C34 H34 119.7 . .
C29 C34 H34 120.2 . .
C34 C33 C32 121.2(9) . .
C34 C33 C36 121.0(8) . .
C32 C33 C36 117.7(7) . .
C31 C32 C33 118.6(8) . .
C31 C32 H32 120.9 . .
C33 C32 H32 120.5 . .
O21 C49 O22 125.2(7) . .
O21 C49 C50 114.7(7) . .
O22 C49 C50 120.1(7) . .
O13 C36 O14 126.7(8) . .
O13 C36 C33 115.8(8) . .
O14 C36 C33 117.5(7) . .
Cu7 O31 H31 109.3 . .
Cu6 O30 H30A 110.9 . .
C40 C41 C40 122(2) . 6
C40 C41 N7 100.8(11) . 6
C40 C41 N7 126.4(15) 6 6
C40 C41 N7 126.4(15) . .
C40 C41 N7 100.8(11) 6 .
N7 C41 N7 26.8(6) 6 .
C40 C41 N8 124.8(11) . 6
C40 C41 N8 112.5(10) 6 6
N7 C41 N8 47.3(7) 6 6
N7 C41 N8 43.3(6) . 6
C40 C41 N8 112.5(10) . .
C40 C41 N8 124.8(11) 6 .
N7 C41 N8 43.3(6) 6 .
N7 C41 N8 47.3(7) . .
N8 C41 N8 12.3(4) 6 .
C45 C44 C45 120.3(17) 6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu3 O14 1.942(6) 2_757
Cu3 O14 1.942(6) 5_757
Cu3 O13 1.985(6) 6
Cu3 O13 1.985(6) .
Cu3 O27 2.155(10) .
Cu3 Cu3 2.638(3) 5_757
C10' N3' 1.32(2) .
C10' C9' 1.37(2) .
C10' H10' 0.9300 .
C9' N1' 1.34(2) .
C9' C11 1.53(2) .
N1' N2' 1.423(16) .
N2' N3' 1.461(18) .
N3' C6 1.528(19) .
C10 C9 1.18(9) .
C10 N3 1.25(8) .
C10 N2 1.93(8) .
C10 N1 1.93(8) .
C10 H10 0.9300 .
C9 N1 1.42(3) .
C9 C6 1.55(3) .
N1 N2 1.33(3) .
N2 N3 1.40(4) .
N3 C11 1.54(3) .
C57 N12 0.87(2) 2_756
C57 C58 1.388(17) .
C57 N10 1.379(17) .
C57 C54 1.476(17) .
C57 N11 1.84(3) 2_756
C58 C57 1.388(17) 2_756
C58 N12 1.462(17) 2_756
C58 N12 1.462(17) .
N12 C57 0.87(2) 2_756
N12 N11 1.39(3) .
N12 C54 1.42(2) 2_756
N11 N10 1.37(2) .
N11 C57 1.84(3) 2_756
N10 H58 0.8600 .
N6 N5 1.4200 .
N6 C28 1.4200 .
N6 C29 1.471(14) .
N5 N4 1.4200 .
N4 C27 1.4200 .
C27 C28 1.4200 .
C27 C24 1.438(15) .
C28 H28 0.9300 .
C28 H28' 0.8976 .
C28' C27' 1.4200 .
C28' N6' 1.4201 .
C28' H28 0.9255 .
C28' H28' 0.9300 .
C27' N4' 1.4201 .
C27' C29 1.492(16) .
N4' N5' 1.4200 .
N5' N6' 1.4199 .
N6' C24 1.496(13) .
N7 N7 0.823(13) 6
N7 N8 1.306(2) 6
N7 C42 1.4201 .
N7 N8 1.4202 .
N7 C41 1.77(3) .
N7 C42 1.793(8) 6
N8 N8 0.379(13) 6
N8 N7 1.306(2) 6
N8 N9 1.4198 .
N8 N9 1.484(4) 6
N8 C41 1.76(2) .
N9 N9 0.491(13) 6
N9 C43 1.3044 6
N9 C43 1.4201 .
N9 N8 1.484(4) 6
C43 C43 0.642(13) 6
C43 N9 1.3044 6
C43 C42 1.4198 .
C43 C42 1.717(8) 6
C42 C42 1.454(13) 6
C42 C43 1.717(8) 6
C42 N7 1.793(8) 6
O10 C19 1.224(10) .
O10 Cu2 1.939(6) 7_656
Cu1 O1 1.943(6) .
Cu1 O1 1.943(6) 6
Cu1 O2 1.956(5) 5_655
Cu1 O2 1.956(5) 2_655
Cu1 O25 2.112(9) .
Cu1 Cu1 2.663(2) 5_655
Cu2 O10 1.939(6) 7_656
Cu2 O7 1.949(6) 7_656
Cu2 O9 1.955(7) .
Cu2 O8 1.969(6) .
Cu2 O26 2.132(9) .
Cu2 Cu2 2.6553(18) 7_656
Cu7 O15 1.970(5) 1_554
Cu7 O12 1.972(5) .
Cu7 O18 1.977(5) .
Cu7 O22 1.977(5) .
Cu7 O31 2.152(7) .
Cu7 Cu6 2.6532(14) .
Cu5 O5 1.968(5) 1_554
Cu5 O19 1.975(5) .
Cu5 O23 1.989(6) 7_655
Cu5 O4 1.996(5) .
Cu5 O28 2.145(6) .
Cu5 Cu4 2.6533(12) .
Cu4 O3 1.931(5) .
Cu4 O20 1.942(6) .
Cu4 O24 1.945(6) 7_655
Cu4 O6 1.963(5) 1_554
Cu4 O29 2.189(10) .
Cu6 O17 1.941(6) .
Cu6 O11 1.942(6) .
Cu6 O21 1.948(6) .
Cu6 O16 1.957(6) 1_554
Cu6 O30 2.140(10) .
O4 C8 1.229(9) .
O3 C8 1.248(9) .
O1 C1 1.263(10) .
O25 H25 0.8327 .
O2 C1 1.208(9) .
O2 Cu1 1.956(5) 5_655
O23 C56 1.258(10) .
O23 Cu5 1.989(6) 7_655
O24 C56 1.244(9) .
O24 Cu4 1.945(6) 7_655
O8 C18 1.208(10) .
O28 H28A 0.8202 .
O29 H29 0.8203 .
O19 C48 1.214(9) .
O20 C48 1.280(10) .
O9 C19 1.244(11) .
O12 C26 1.265(10) .
O11 C26 1.221(10) .
O17 C37 1.240(11) .
O18 C37 1.296(12) .
O16 C35 1.296(11) .
O16 Cu6 1.957(6) 1_556
O15 C35 1.176(12) .
O15 Cu7 1.970(5) 1_556
O22 C49 1.255(9) .
O21 C49 1.247(10) .
O13 C36 1.222(10) .
O27 H27 0.8248 .
O6 C17 1.259(9) .
O6 Cu4 1.963(5) 1_556
O5 C17 1.239(10) .
O5 Cu5 1.968(5) 1_556
O26 H26 0.8200 .
O14 C36 1.263(11) .
O14 Cu3 1.942(6) 5_757
O7 C18 1.268(10) .
O7 Cu2 1.949(6) 7_656
C8 C4 1.519(8) .
C4 C3 1.340(11) .
C4 C5 1.422(11) .
C5 C6 1.380(12) .
C5 H5 0.9300 .
C6 C7 1.372(13) .
C7 C2 1.385(13) .
C7 H7 0.9300 .
C2 C3 1.382(9) .
C2 C1 1.522(9) .
C3 H3 0.9300 .
C56 C52 1.536(10) .
C52 C53 1.368(13) .
C52 C51 1.388(10) .
C51 C50 1.376(12) .
C51 H51 0.9300 .
C50 C55 1.397(13) .
C50 C49 1.480(10) .
C55 C54 1.400(12) .
C55 H55 0.9300 .
C54 C53 1.394(14) .
C54 N12 1.42(2) 2_756
C53 H53 0.9300 .
C17 C13 1.494(10) .
C13 C14 1.368(10) .
C13 C12 1.397(12) .
C14 C15 1.428(9) .
C14 H14 0.9300 .
C12 C11 1.420(13) .
C12 H12 0.9300 .
C15 C16 1.335(12) .
C15 C18 1.511(10) .
C16 C11 1.394(15) .
C16 H16 0.9300 .
C48 C46 1.485(10) .
C46 C45 1.312(14) .
C46 C47 1.415(9) .
C45 C44 1.386(14) .
C45 H45 0.9300 .
C47 C46 1.415(9) 6
C47 H47 0.9300 .
C19 C20 1.509(10) .
C20 C21 1.376(11) .
C20 C25 1.381(16) .
C25 C24 1.377(15) .
C25 H25A 0.9300 .
C24 C23 1.402(14) .
C23 C22 1.420(12) .
C23 H23 0.9300 .
C22 C21 1.349(11) .
C22 C26 1.532(10) .
C21 H21 0.9300 .
C37 C38 1.515(11) .
C38 C40 1.376(16) .
C38 C39 1.391(11) .
C40 C41 1.375(17) .
C40 H40 0.9300 .
C39 C38 1.391(11) 6
C39 H39 0.9300 .
C35 C31 1.499(11) .
C31 C32 1.381(11) .
C31 C30 1.389(14) .
C30 C29 1.423(13) .
C30 H30 0.9300 .
C29 C34 1.365(16) .
C34 C33 1.306(14) .
C34 H34 0.9300 .
C33 C32 1.455(10) .
C33 C36 1.510(11) .
C32 H32 0.9300 .
O31 H31 0.8207 .
O30 H30A 0.8392 .
C41 C40 1.375(17) 6
C41 N7 1.77(3) 6
C41 N8 1.76(2) 6
C44 C45 1.386(14) 6
