#------------------------------------------------------------------------------
#$Date: 2017-09-27 16:12:17 +0300 (Wed, 27 Sep 2017) $
#$Revision: 201370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/02/7030236.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_7030236
loop_
_publ_author_name
'Song, Shu-Yan'
'Song, Xue-Zhi'
'Zhao, Shu-Na'
'Qin, Chao'
'Su, Sheng-Qun'
'Zhu, Min'
'Hao, Zhao-Min'
'Zhang, Hong-Jie'
_publ_section_title
;
 Syntheses, structures and physical properties of transition metal-organic
 frameworks assembled from trigonal heterofunctional ligands.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10412
_journal_page_last               10421
_journal_paper_doi               10.1039/c2dt30826f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C96 H58 Cu4 N8 O17'
_chemical_formula_weight         1849.66
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 108.1840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.2171(19)
_cell_length_b                   13.4833(9)
_cell_length_c                   22.4964(16)
_cell_measurement_temperature    173(2)
_cell_volume                     7555.2(9)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0743
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20600
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.195
_exptl_absorpt_correction_T_max  0.8137
_exptl_absorpt_correction_T_min  0.7624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3768
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.272
_refine_diff_density_min         -1.457
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         7453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1174P)²+40.7170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2038
_refine_ls_wR_factor_ref         0.2370
_reflns_number_gt                4595
_reflns_number_total             7453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30826f.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7030236
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C9 C 0.3104(3) 0.0874(5) 0.4929(3) 0.0336(16) Uani 1 1 d .
H9 H 0.3258 0.1431 0.4791 0.040 Uiso 1 1 calc R
C10 C 0.3423(3) 0.0241(5) 0.5366(3) 0.0303(15) Uani 1 1 d .
C11 C 0.3178(3) -0.0571(5) 0.5557(3) 0.0325(15) Uani 1 1 d .
H11 H 0.3385 -0.1023 0.5860 0.039 Uiso 1 1 calc R
C12 C 0.2627(3) -0.0704(5) 0.5296(3) 0.0304(15) Uani 1 1 d .
C13 C 0.2348(3) -0.1542(5) 0.5489(3) 0.0311(15) Uani 1 1 d .
C14 C 0.1787(3) -0.1608(5) 0.5288(3) 0.0333(15) Uani 1 1 d .
H14 H 0.1578 -0.1123 0.5011 0.040 Uiso 1 1 calc R
C15 C 0.1534(3) -0.2380(5) 0.5493(3) 0.0306(15) Uani 1 1 d .
H15 H 0.1153 -0.2413 0.5359 0.037 Uiso 1 1 calc R
C16 C 0.1827(2) -0.3099(4) 0.5887(3) 0.0259(13) Uani 1 1 d .
C17 C 0.2387(3) -0.3061(5) 0.6062(3) 0.0362(16) Uani 1 1 d .
H17 H 0.2595 -0.3566 0.6320 0.043 Uiso 1 1 calc R
C18 C 0.2633(3) -0.2304(5) 0.5863(3) 0.0409(18) Uani 1 1 d .
H18 H 0.3015 -0.2294 0.5984 0.049 Uiso 1 1 calc R
C19 C 0.1568(3) -0.3865(5) 0.6184(3) 0.0270(14) Uani 1 1 d .
C20 C 0.4010(3) 0.0399(8) 0.5657(5) 0.0665(11) Uani 1 1 d .
C21 C 0.4395(3) -0.0096(7) 0.5506(4) 0.0665(11) Uani 1 1 d .
H21 H 0.4299 -0.0553 0.5168 0.080 Uiso 1 1 calc R
C22 C 0.4927(3) 0.0052(7) 0.5833(4) 0.0665(11) Uani 1 1 d .
H22 H 0.5188 -0.0308 0.5709 0.080 Uiso 1 1 calc R
C23 C 0.4732(3) 0.1161(7) 0.6411(4) 0.0665(11) Uani 1 1 d .
H23 H 0.4844 0.1633 0.6740 0.080 Uiso 1 1 calc R
C24 C 0.4186(3) 0.1097(7) 0.6099(4) 0.0665(11) Uani 1 1 d .
H24 H 0.3941 0.1539 0.6195 0.080 Uiso 1 1 calc R
C25 C 0.1046(3) 0.6089(5) 0.2657(3) 0.0283(14) Uani 1 1 d .
C26 C 0.0828(2) 0.6850(5) 0.3002(3) 0.0288(14) Uani 1 1 d .
C27 C 0.1047(2) 0.7797(5) 0.3118(3) 0.0299(14) Uani 1 1 d .
H27 H 0.1378 0.7935 0.3045 0.036 Uiso 1 1 calc R
C28 C 0.0790(3) 0.8537(5) 0.3338(3) 0.0348(16) Uani 1 1 d .
H28 H 0.0943 0.9183 0.3409 0.042 Uiso 1 1 calc R
C29 C 0.0309(3) 0.8344(5) 0.3456(3) 0.0322(15) Uani 1 1 d .
C30 C 0.0107(3) 0.7397(5) 0.3370(3) 0.0316(15) Uani 1 1 d .
H30 H -0.0215 0.7251 0.3464 0.038 Uiso 1 1 calc R
C31 C 0.0365(3) 0.6648(5) 0.3148(3) 0.0308(15) Uani 1 1 d .
H31 H 0.0221 0.5995 0.3097 0.037 Uiso 1 1 calc R
C32 C 0.0001(3) 0.9166(5) 0.3626(3) 0.0301(15) Uani 1 1 d .
C33 C -0.0548(3) 0.9250(4) 0.3353(3) 0.0309(15) Uani 1 1 d .
H33 H -0.0738 0.8760 0.3065 0.037 Uiso 1 1 calc R
C34 C -0.0822(3) 1.0047(5) 0.3496(3) 0.0304(15) Uani 1 1 d .
C35 C -0.0524(3) 1.0729(5) 0.3922(3) 0.0303(15) Uani 1 1 d .
H35 H -0.0695 1.1290 0.4032 0.036 Uiso 1 1 calc R
C36 C 0.0023(3) 1.0599(5) 0.4190(3) 0.0314(15) Uani 1 1 d .
C37 C 0.0350(3) 1.1282(5) 0.4679(3) 0.0304(15) Uani 1 1 d .
C38 C 0.0141(3) 1.2156(6) 0.4831(4) 0.0456(19) Uani 1 1 d .
H38 H -0.0217 1.2343 0.4608 0.055 Uiso 1 1 calc R
C39 C 0.0451(3) 1.2758(5) 0.5309(4) 0.0431(18) Uani 1 1 d .
H39 H 0.0304 1.3359 0.5404 0.052 Uiso 1 1 calc R
C40 C 0.0973(3) 1.2496(5) 0.5650(3) 0.0297(15) Uani 1 1 d .
C41 C 0.1184(3) 1.1650(5) 0.5486(3) 0.0391(17) Uani 1 1 d .
H41 H 0.1544 1.1471 0.5705 0.047 Uiso 1 1 calc R
C42 C 0.0880(3) 1.1049(5) 0.5007(3) 0.0382(17) Uani 1 1 d .
H42 H 0.1037 1.0467 0.4901 0.046 Uiso 1 1 calc R
C43 C 0.1301(3) 1.3134(5) 0.6181(3) 0.0313(15) Uani 1 1 d .
C44 C -0.1409(3) 1.0184(5) 0.3188(3) 0.0293(14) Uani 1 1 d .
C45 C -0.1648(3) 1.1109(5) 0.3074(3) 0.0347(16) Uani 1 1 d .
H45 H -0.1437 1.1687 0.3214 0.042 Uiso 1 1 calc R
C46 C -0.2182(3) 1.1197(5) 0.2763(3) 0.0343(16) Uani 1 1 d .
H46 H -0.2334 1.1843 0.2698 0.041 Uiso 1 1 calc R
C47 C -0.2279(3) 0.9515(5) 0.2667(3) 0.0335(15) Uani 1 1 d .
H47 H -0.2503 0.8949 0.2537 0.040 Uiso 1 1 calc R
C48 C -0.1744(3) 0.9367(4) 0.2969(3) 0.0320(15) Uani 1 1 d .
H48 H -0.1601 0.8714 0.3030 0.038 Uiso 1 1 calc R
N1 N 0.5091(3) 0.0651(6) 0.6299(4) 0.0665(11) Uani 1 1 d .
N2 N 0.2319(2) -0.0076(4) 0.4875(2) 0.0298(12) Uani 1 1 d .
N3 N -0.2505(2) 1.0419(4) 0.2544(3) 0.0300(12) Uani 1 1 d .
N4 N 0.0287(2) 0.9838(4) 0.4039(3) 0.0319(13) Uani 1 1 d .
O1W O 0.0000 0.1373(11) 0.2500 0.142(5) Uani 1 2 d S
O5 O 0.10933(17) -0.3729(3) 0.6172(2) 0.0308(10) Uani 1 1 d .
O6 O 0.18690(17) -0.4579(3) 0.6442(2) 0.0299(10) Uani 1 1 d .
O7 O 0.10919(17) 1.3916(3) 0.6297(2) 0.0321(10) Uani 1 1 d .
O8 O 0.17645(19) 1.2883(4) 0.6479(2) 0.0427(12) Uani 1 1 d .
C1 C 0.1252(3) 0.3079(5) 0.2665(3) 0.0371(16) Uani 1 1 d .
C2 C 0.1578(3) 0.2474(5) 0.3215(3) 0.0352(16) Uani 1 1 d .
C3 C 0.1410(3) 0.1553(5) 0.3326(4) 0.0441(18) Uani 1 1 d .
H3 H 0.1076 0.1305 0.3065 0.053 Uiso 1 1 calc R
C4 C 0.1721(3) 0.0976(6) 0.3814(4) 0.048(2) Uani 1 1 d .
H4 H 0.1604 0.0332 0.3884 0.058 Uiso 1 1 calc R
C5 C 0.2205(3) 0.1342(5) 0.4203(3) 0.0338(16) Uani 1 1 d .
C6 C 0.2349(3) 0.2310(5) 0.4116(3) 0.0364(16) Uani 1 1 d .
H6 H 0.2661 0.2588 0.4406 0.044 Uiso 1 1 calc R
C7 C 0.2052(3) 0.2874(5) 0.3621(3) 0.0388(17) Uani 1 1 d .
H7 H 0.2165 0.3523 0.3556 0.047 Uiso 1 1 calc R
C8 C 0.2556(3) 0.0701(5) 0.4689(3) 0.0314(15) Uani 1 1 d .
O1 O 0.14793(19) 0.3809(3) 0.2504(2) 0.0375(11) Uani 1 1 d .
O2 O 0.07775(19) 0.2851(4) 0.2390(2) 0.0453(13) Uani 1 1 d .
O3 O 0.07419(17) 0.5376(3) 0.2407(2) 0.0304(10) Uani 1 1 d .
O4 O 0.15057(17) 0.6252(3) 0.2615(2) 0.0332(11) Uani 1 1 d .
Cu1 Cu 0.17457(3) 0.56076(5) 0.19815(4) 0.0267(2) Uani 1 1 d .
Cu2 Cu 0.08435(3) 0.43035(6) 0.18398(4) 0.0323(3) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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_1
_geom_angle_site_symmetry_3
C10 C9 C8 120.0(6) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C9 C10 C11 118.0(6) . .
C9 C10 C20 122.8(7) . .
C11 C10 C20 119.1(7) . .
C12 C11 C10 119.1(6) . .
C12 C11 H11 120.5 . .
C10 C11 H11 120.5 . .
N2 C12 C11 122.4(6) . .
N2 C12 C13 116.4(6) . .
C11 C12 C13 121.1(6) . .
C18 C13 C14 117.4(6) . .
C18 C13 C12 121.3(6) . .
C14 C13 C12 121.2(6) . .
C15 C14 C13 120.2(6) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C16 C15 C14 121.0(6) . .
C16 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
C15 C16 C17 118.8(6) . .
C15 C16 C19 122.3(6) . .
C17 C16 C19 118.7(6) . .
C18 C17 C16 120.1(6) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C13 122.3(6) . .
C17 C18 H18 118.8 . .
C13 C18 H18 118.8 . .
O5 C19 O6 126.6(6) . .
O5 C19 C16 118.3(6) . .
O6 C19 C16 115.1(5) . .
C21 C20 C24 115.1(8) . .
C21 C20 C10 125.2(8) . .
C24 C20 C10 119.7(8) . .
C20 C21 C22 120.8(8) . .
C20 C21 H21 119.6 . .
C22 C21 H21 119.6 . .
N1 C22 C21 123.6(8) . .
N1 C22 H22 118.2 . .
C21 C22 H22 118.2 . .
N1 C23 C24 125.8(8) . .
N1 C23 H23 117.1 . .
C24 C23 H23 117.1 . .
C20 C24 C23 118.8(8) . .
C20 C24 H24 120.6 . .
C23 C24 H24 120.6 . .
O4 C25 O3 125.8(6) . .
O4 C25 C26 116.6(6) . .
O3 C25 C26 117.5(6) . .
C31 C26 C27 118.7(6) . .
C31 C26 C25 119.5(6) . .
C27 C26 C25 121.4(6) . .
C28 C27 C26 120.8(6) . .
C28 C27 H27 119.6 . .
C26 C27 H27 119.6 . .
C27 C28 C29 120.3(6) . .
C27 C28 H28 119.8 . .
C29 C28 H28 119.8 . .
C30 C29 C28 118.8(6) . .
C30 C29 C32 120.7(6) . .
C28 C29 C32 120.4(6) . .
C29 C30 C31 121.0(6) . .
C29 C30 H30 119.5 . .
C31 C30 H30 119.5 . .
C26 C31 C30 120.3(6) . .
C26 C31 H31 119.9 . .
C30 C31 H31 119.9 . .
N4 C32 C33 122.1(6) . .
N4 C32 C29 116.6(6) . .
C33 C32 C29 121.2(6) . .
C32 C33 C34 120.3(6) . .
C32 C33 H33 119.9 . .
C34 C33 H33 119.9 . .
C35 C34 C33 117.1(6) . .
C35 C34 C44 121.3(6) . .
C33 C34 C44 121.6(6) . .
C36 C35 C34 120.2(6) . .
C36 C35 H35 119.9 . .
C34 C35 H35 119.9 . .
N4 C36 C35 122.3(6) . .
N4 C36 C37 115.9(6) . .
C35 C36 C37 121.7(6) . .
C38 C37 C42 117.9(6) . .
C38 C37 C36 121.8(6) . .
C42 C37 C36 120.3(6) . .
C37 C38 C39 120.4(7) . .
C37 C38 H38 119.8 . .
C39 C38 H38 119.8 . .
C38 C39 C40 121.0(7) . .
C38 C39 H39 119.5 . .
C40 C39 H39 119.5 . .
C41 C40 C39 118.4(6) . .
C41 C40 C43 120.9(6) . .
C39 C40 C43 120.7(6) . .
C40 C41 C42 121.1(7) . .
C40 C41 H41 119.5 . .
C42 C41 H41 119.5 . .
C41 C42 C37 121.2(6) . .
C41 C42 H42 119.4 . .
C37 C42 H42 119.4 . .
O8 C43 O7 122.5(6) . .
O8 C43 C40 119.6(6) . .
O7 C43 C40 118.0(6) . .
O8 C43 Cu1 68.6(4) . 6_576
O7 C43 Cu1 53.9(3) . 6_576
C40 C43 Cu1 171.4(5) . 6_576
C45 C44 C48 116.6(6) . .
C45 C44 C34 122.7(6) . .
C48 C44 C34 120.6(6) . .
C46 C45 C44 120.5(6) . .
C46 C45 H45 119.8 . .
C44 C45 H45 119.8 . .
N3 C46 C45 123.5(6) . .
N3 C46 H46 118.3 . .
C45 C46 H46 118.3 . .
N3 C47 C48 123.4(6) . .
N3 C47 H47 118.3 . .
C48 C47 H47 118.3 . .
C47 C48 C44 119.6(6) . .
C47 C48 H48 120.2 . .
C44 C48 H48 120.2 . .
C23 N1 C22 115.3(7) . .
C23 N1 Cu2 122.0(6) . 8_556
C22 N1 Cu2 122.6(6) . 8_556
C12 N2 C8 118.3(5) . .
C46 N3 C47 116.5(6) . .
C46 N3 Cu1 121.2(4) . 3_455
C47 N3 Cu1 122.0(4) . 3_455
C36 N4 C32 118.0(6) . .
C19 O5 Cu2 119.3(4) . 6_556
C19 O6 Cu1 129.1(4) . 6_556
C43 O7 Cu1 96.0(4) . 6_576
C43 O8 Cu1 81.8(4) . 6_576
O2 C1 O1 122.7(6) . .
O2 C1 C2 119.8(6) . .
O1 C1 C2 117.5(6) . .
O2 C1 Cu2 70.0(4) . .
O1 C1 Cu2 52.7(3) . .
C2 C1 Cu2 169.6(5) . .
C3 C2 C7 120.1(6) . .
C3 C2 C1 120.8(6) . .
C7 C2 C1 119.2(6) . .
C2 C3 C4 120.8(7) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C3 C4 C5 119.7(7) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
C4 C5 C6 118.7(6) . .
C4 C5 C8 119.7(6) . .
C6 C5 C8 121.5(6) . .
C7 C6 C5 121.7(7) . .
C7 C6 H6 119.2 . .
C5 C6 H6 119.2 . .
C6 C7 C2 118.6(7) . .
C6 C7 H7 120.7 . .
C2 C7 H7 120.7 . .
N2 C8 C9 122.1(6) . .
N2 C8 C5 116.4(6) . .
C9 C8 C5 121.5(6) . .
C1 O1 Cu2 96.8(4) . .
C1 O2 Cu2 80.1(4) . .
C25 O3 Cu2 130.1(4) . .
C25 O4 Cu1 121.1(4) . .
O4 Cu1 O6 160.1(2) . 6
O4 Cu1 N3 94.1(2) . 3_545
O6 Cu1 N3 89.00(19) 6 3_545
O4 Cu1 O7 91.46(18) . 6_575
O6 Cu1 O7 91.02(18) 6 6_575
N3 Cu1 O7 163.5(2) 3_545 6_575
O4 Cu1 O8 91.51(19) . 6_575
O6 Cu1 O8 106.73(19) 6 6_575
N3 Cu1 O8 104.7(2) 3_545 6_575
O7 Cu1 O8 59.63(17) 6_575 6_575
O4 Cu1 C43 92.3(2) . 6_575
O6 Cu1 C43 99.6(2) 6 6_575
N3 Cu1 C43 134.0(2) 3_545 6_575
O7 Cu1 C43 30.06(19) 6_575 6_575
O8 Cu1 C43 29.59(18) 6_575 6_575
O4 Cu1 Cu2 84.89(14) . .
O6 Cu1 Cu2 77.62(14) 6 .
N3 Cu1 Cu2 127.16(16) 3_545 .
O7 Cu1 Cu2 68.79(13) 6_575 .
O8 Cu1 Cu2 128.18(12) 6_575 .
C43 Cu1 Cu2 98.78(16) 6_575 .
N1 Cu2 O5 92.8(3) 8_455 6
N1 Cu2 O1 157.5(2) 8_455 .
O5 Cu2 O1 92.39(19) 6 .
N1 Cu2 O3 93.7(3) 8_455 .
O5 Cu2 O3 155.57(19) 6 .
O1 Cu2 O3 90.58(19) . .
N1 Cu2 O2 97.3(2) 8_455 .
O5 Cu2 O2 99.81(19) 6 .
O1 Cu2 O2 60.27(18) . .
O3 Cu2 O2 102.70(19) . .
N1 Cu2 C1 127.0(3) 8_455 .
O5 Cu2 C1 98.1(2) 6 .
O1 Cu2 C1 30.5(2) . .
O3 Cu2 C1 96.7(2) . .
O2 Cu2 C1 29.81(19) . .
N1 Cu2 Cu1 132.7(2) 8_455 .
O5 Cu2 Cu1 82.42(13) 6 .
O1 Cu2 Cu1 69.68(14) . .
O3 Cu2 Cu1 75.91(13) . .
O2 Cu2 Cu1 129.94(12) . .
C1 Cu2 Cu1 100.14(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C9 C10 1.371(9) .
C9 C8 1.386(9) .
C9 H9 0.9500 .
C10 C11 1.402(9) .
C10 C20 1.489(10) .
C11 C12 1.390(9) .
C11 H11 0.9500 .
C12 N2 1.337(8) .
C12 C13 1.482(8) .
C13 C18 1.390(9) .
C13 C14 1.402(9) .
C14 C15 1.388(9) .
C14 H14 0.9500 .
C15 C16 1.374(9) .
C15 H15 0.9500 .
C16 C17 1.398(9) .
C16 C19 1.502(8) .
C17 C18 1.356(9) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 O5 1.251(7) .
C19 O6 1.264(8) .
C20 C21 1.340(11) .
C20 C24 1.341(11) .
C21 C22 1.373(11) .
C21 H21 0.9500 .
C22 N1 1.286(10) .
C22 H22 0.9500 .
C23 N1 1.253(10) .
C23 C24 1.387(10) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 O4 1.258(7) .
C25 O3 1.263(8) .
C25 C26 1.504(9) .
C26 C31 1.380(9) .
C26 C27 1.391(9) .
C27 C28 1.380(9) .
C27 H27 0.9500 .
C28 C29 1.393(9) .
C28 H28 0.9500 .
C29 C30 1.372(9) .
C29 C32 1.491(9) .
C30 C31 1.392(9) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 N4 1.346(8) .
C32 C33 1.382(9) .
C33 C34 1.386(9) .
C33 H33 0.9500 .
C34 C35 1.382(9) .
C34 C44 1.488(9) .
C35 C36 1.382(9) .
C35 H35 0.9500 .
C36 N4 1.341(8) .
C36 C37 1.484(8) .
C37 C38 1.387(9) .
C37 C42 1.391(9) .
C38 C39 1.390(9) .
C38 H38 0.9500 .
C39 C40 1.390(10) .
C39 H39 0.9500 .
C40 C41 1.366(9) .
C40 C43 1.505(9) .
C41 C42 1.384(9) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 O8 1.239(8) .
C43 O7 1.251(8) .
C43 Cu1 2.484(6) 6_576
C44 C45 1.383(9) .
C44 C48 1.399(9) .
C45 C46 1.363(9) .
C45 H45 0.9500 .
C46 N3 1.342(8) .
C46 H46 0.9500 .
C47 N3 1.346(8) .
C47 C48 1.370(9) .
C47 H47 0.9500 .
C48 H48 0.9500 .
N1 Cu2 1.969(7) 8_556
N2 C8 1.351(8) .
N3 Cu1 1.993(5) 3_455
O5 Cu2 1.975(4) 6_556
O6 Cu1 1.936(4) 6_556
O7 Cu1 2.019(4) 6_576
O8 Cu1 2.336(5) 6_576
C1 O2 1.244(8) .
C1 O1 1.260(8) .
C1 C2 1.505(9) .
C1 Cu2 2.465(7) .
C2 C3 1.367(10) .
C2 C7 1.401(10) .
C3 C4 1.385(10) .
C3 H3 0.9500 .
C4 C5 1.388(9) .
C4 H4 0.9500 .
C5 C6 1.388(9) .
C5 C8 1.471(9) .
C6 C7 1.372(9) .
C6 H6 0.9500 .
C7 H7 0.9500 .
O1 Cu2 1.976(4) .
O2 Cu2 2.352(5) .
O3 Cu2 2.000(4) .
O4 Cu1 1.935(4) .
Cu1 O6 1.936(4) 6
Cu1 N3 1.993(5) 3_545
Cu1 O7 2.019(4) 6_575
Cu1 O8 2.336(5) 6_575
Cu1 C43 2.484(6) 6_575
Cu1 Cu2 2.8840(11) .
Cu2 N1 1.969(7) 8_455
Cu2 O5 1.975(4) 6
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_4
C8 C9 C10 C11 0.0(10) . .
C8 C9 C10 C20 -178.1(7) . .
C9 C10 C11 C12 0.3(10) . .
C20 C10 C11 C12 178.5(7) . .
C10 C11 C12 N2 -1.1(11) . .
C10 C11 C12 C13 -179.1(6) . .
N2 C12 C13 C18 172.1(7) . .
C11 C12 C13 C18 -9.8(11) . .
N2 C12 C13 C14 -6.4(10) . .
C11 C12 C13 C14 171.7(7) . .
C18 C13 C14 C15 3.8(10) . .
C12 C13 C14 C15 -177.7(6) . .
C13 C14 C15 C16 -0.9(10) . .
C14 C15 C16 C17 -2.3(10) . .
C14 C15 C16 C19 171.7(6) . .
C15 C16 C17 C18 2.5(10) . .
C19 C16 C17 C18 -171.7(7) . .
C16 C17 C18 C13 0.5(12) . .
C14 C13 C18 C17 -3.6(11) . .
C12 C13 C18 C17 177.8(7) . .
C15 C16 C19 O5 -14.2(9) . .
C17 C16 C19 O5 159.8(6) . .
C15 C16 C19 O6 167.8(6) . .
C17 C16 C19 O6 -18.2(8) . .
C9 C10 C20 C21 -103.0(12) . .
C11 C10 C20 C21 78.9(13) . .
C9 C10 C20 C24 75.6(13) . .
C11 C10 C20 C24 -102.5(11) . .
C24 C20 C21 C22 6.2(17) . .
C10 C20 C21 C22 -175.1(10) . .
C20 C21 C22 N1 0.6(18) . .
C21 C20 C24 C23 -8.1(17) . .
C10 C20 C24 C23 173.1(9) . .
N1 C23 C24 C20 3.9(19) . .
O4 C25 C26 C31 -170.2(6) . .
O3 C25 C26 C31 13.7(9) . .
O4 C25 C26 C27 16.9(9) . .
O3 C25 C26 C27 -159.1(6) . .
C31 C26 C27 C28 -4.0(10) . .
C25 C26 C27 C28 168.9(6) . .
C26 C27 C28 C29 0.9(10) . .
C27 C28 C29 C30 2.3(10) . .
C27 C28 C29 C32 -173.3(6) . .
C28 C29 C30 C31 -2.3(10) . .
C32 C29 C30 C31 173.3(6) . .
C27 C26 C31 C30 3.9(9) . .
C25 C26 C31 C30 -169.1(6) . .
C29 C30 C31 C26 -0.8(10) . .
C30 C29 C32 N4 141.6(7) . .
C28 C29 C32 N4 -42.9(9) . .
C30 C29 C32 C33 -41.0(10) . .
C28 C29 C32 C33 134.5(7) . .
N4 C32 C33 C34 0.4(11) . .
C29 C32 C33 C34 -176.9(6) . .
C32 C33 C34 C35 -0.7(10) . .
C32 C33 C34 C44 177.2(6) . .
C33 C34 C35 C36 -0.5(10) . .
C44 C34 C35 C36 -178.4(6) . .
C34 C35 C36 N4 2.0(11) . .
C34 C35 C36 C37 -176.2(6) . .
N4 C36 C37 C38 172.9(7) . .
C35 C36 C37 C38 -8.8(11) . .
N4 C36 C37 C42 -8.2(10) . .
C35 C36 C37 C42 170.1(7) . .
C42 C37 C38 C39 -1.6(11) . .
C36 C37 C38 C39 177.3(7) . .
C37 C38 C39 C40 -0.9(12) . .
C38 C39 C40 C41 2.8(11) . .
C38 C39 C40 C43 -177.9(7) . .
C39 C40 C41 C42 -2.1(11) . .
C43 C40 C41 C42 178.5(6) . .
C40 C41 C42 C37 -0.4(11) . .
C38 C37 C42 C41 2.3(11) . .
C36 C37 C42 C41 -176.6(7) . .
C41 C40 C43 O8 -0.9(10) . .
C39 C40 C43 O8 179.8(7) . .
C41 C40 C43 O7 177.9(6) . .
C39 C40 C43 O7 -1.5(9) . .
C41 C40 C43 Cu1 158(3) . 6_576
C39 C40 C43 Cu1 -21(3) . 6_576
C35 C34 C44 C45 29.4(10) . .
C33 C34 C44 C45 -148.4(7) . .
C35 C34 C44 C48 -154.0(7) . .
C33 C34 C44 C48 28.2(10) . .
C48 C44 C45 C46 0.0(10) . .
C34 C44 C45 C46 176.7(7) . .
C44 C45 C46 N3 -0.9(11) . .
N3 C47 C48 C44 2.5(11) . .
C45 C44 C48 C47 -0.7(10) . .
C34 C44 C48 C47 -177.6(6) . .
C24 C23 N1 C22 3.0(17) . .
C24 C23 N1 Cu2 -172.6(9) . 8_556
C21 C22 N1 C23 -5.2(17) . .
C21 C22 N1 Cu2 170.3(9) . 8_556
C11 C12 N2 C8 1.5(10) . .
C13 C12 N2 C8 179.6(6) . .
C45 C46 N3 C47 2.5(10) . .
C45 C46 N3 Cu1 -170.4(5) . 3_455
C48 C47 N3 C46 -3.3(10) . .
C48 C47 N3 Cu1 169.5(5) . 3_455
C35 C36 N4 C32 -2.3(10) . .
C37 C36 N4 C32 176.0(6) . .
C33 C32 N4 C36 1.1(10) . .
C29 C32 N4 C36 178.5(6) . .
O6 C19 O5 Cu2 25.5(8) . 6_556
C16 C19 O5 Cu2 -152.2(4) . 6_556
O5 C19 O6 Cu1 -8.2(9) . 6_556
C16 C19 O6 Cu1 169.6(4) . 6_556
O8 C43 O7 Cu1 2.3(7) . 6_576
C40 C43 O7 Cu1 -176.4(5) . 6_576
O7 C43 O8 Cu1 -2.0(6) . 6_576
C40 C43 O8 Cu1 176.7(6) . 6_576
O2 C1 C2 C3 15.8(11) . .
O1 C1 C2 C3 -164.4(7) . .
Cu2 C1 C2 C3 177(2) . .
O2 C1 C2 C7 -162.8(7) . .
O1 C1 C2 C7 16.9(10) . .
Cu2 C1 C2 C7 -2(3) . .
C7 C2 C3 C4 -4.4(12) . .
C1 C2 C3 C4 177.0(7) . .
C2 C3 C4 C5 1.1(13) . .
C3 C4 C5 C6 4.3(12) . .
C3 C4 C5 C8 -175.1(7) . .
C4 C5 C6 C7 -6.5(11) . .
C8 C5 C6 C7 172.9(7) . .
C5 C6 C7 C2 3.2(11) . .
C3 C2 C7 C6 2.2(11) . .
C1 C2 C7 C6 -179.1(7) . .
C12 N2 C8 C9 -1.3(10) . .
C12 N2 C8 C5 176.9(6) . .
C10 C9 C8 N2 0.5(11) . .
C10 C9 C8 C5 -177.6(6) . .
C4 C5 C8 N2 -21.9(10) . .
C6 C5 C8 N2 158.8(7) . .
C4 C5 C8 C9 156.4(7) . .
C6 C5 C8 C9 -23.0(11) . .
O2 C1 O1 Cu2 3.9(8) . .
C2 C1 O1 Cu2 -175.9(5) . .
O1 C1 O2 Cu2 -3.3(7) . .
C2 C1 O2 Cu2 176.5(6) . .
O4 C25 O3 Cu2 -2.9(9) . .
C26 C25 O3 Cu2 172.8(4) . .
O3 C25 O4 Cu1 15.8(9) . .
C26 C25 O4 Cu1 -159.9(4) . .
C25 O4 Cu1 O6 -43.3(8) . 6
C25 O4 Cu1 N3 -141.7(5) . 3_545
C25 O4 Cu1 O7 53.8(5) . 6_575
C25 O4 Cu1 O8 113.4(5) . 6_575
C25 O4 Cu1 C43 83.9(5) . 6_575
C25 O4 Cu1 Cu2 -14.8(5) . .
C1 O1 Cu2 N1 1.3(10) . 8_455
C1 O1 Cu2 O5 -101.9(4) . 6
C1 O1 Cu2 O3 102.3(4) . .
C1 O1 Cu2 O2 -2.0(4) . .
C1 O1 Cu2 Cu1 177.1(4) . .
C25 O3 Cu2 N1 -139.6(6) . 8_455
C25 O3 Cu2 O5 -34.6(8) . 6
C25 O3 Cu2 O1 62.5(5) . .
C25 O3 Cu2 O2 122.1(5) . .
C25 O3 Cu2 C1 92.4(5) . .
C25 O3 Cu2 Cu1 -6.4(5) . .
C1 O2 Cu2 N1 -176.7(5) . 8_455
C1 O2 Cu2 O5 89.2(4) . 6
C1 O2 Cu2 O1 2.0(4) . .
C1 O2 Cu2 O3 -81.3(4) . .
C1 O2 Cu2 Cu1 0.9(5) . .
O2 C1 Cu2 N1 4.1(6) . 8_455
O1 C1 Cu2 N1 -179.4(5) . 8_455
C2 C1 Cu2 N1 -159(3) . 8_455
O2 C1 Cu2 O5 -95.6(4) . 6
O1 C1 Cu2 O5 80.9(4) . 6
C2 C1 Cu2 O5 102(3) . 6
O2 C1 Cu2 O1 -176.5(7) . .
C2 C1 Cu2 O1 21(3) . .
O2 C1 Cu2 O3 103.9(4) . .
O1 C1 Cu2 O3 -79.6(4) . .
C2 C1 Cu2 O3 -59(3) . .
O1 C1 Cu2 O2 176.5(7) . .
C2 C1 Cu2 O2 -163(3) . .
O2 C1 Cu2 Cu1 -179.3(4) . .
O1 C1 Cu2 Cu1 -2.8(4) . .
C2 C1 Cu2 Cu1 18(3) . .
O4 Cu1 Cu2 N1 90.6(4) . 8_455
O6 Cu1 Cu2 N1 -98.9(4) 6 8_455
N3 Cu1 Cu2 N1 -178.1(4) 3_545 8_455
O7 Cu1 Cu2 N1 -2.9(4) 6_575 8_455
O8 Cu1 Cu2 N1 2.7(4) 6_575 8_455
C43 Cu1 Cu2 N1 -0.9(4) 6_575 8_455
O4 Cu1 Cu2 O5 177.41(18) . 6
O6 Cu1 Cu2 O5 -12.17(18) 6 6
N3 Cu1 Cu2 O5 -91.3(2) 3_545 6
O7 Cu1 Cu2 O5 83.84(19) 6_575 6
O8 Cu1 Cu2 O5 89.5(2) 6_575 6
C43 Cu1 Cu2 O5 85.8(2) 6_575 6
O4 Cu1 Cu2 O1 -87.2(2) . .
O6 Cu1 Cu2 O1 83.2(2) 6 .
N3 Cu1 Cu2 O1 4.1(2) 3_545 .
O7 Cu1 Cu2 O1 179.2(2) 6_575 .
O8 Cu1 Cu2 O1 -175.1(2) 6_575 .
C43 Cu1 Cu2 O1 -178.8(2) 6_575 .
O4 Cu1 Cu2 O3 8.78(19) . .
O6 Cu1 Cu2 O3 179.20(18) 6 .
N3 Cu1 Cu2 O3 100.1(2) 3_545 .
O7 Cu1 Cu2 O3 -84.79(19) 6_575 .
O8 Cu1 Cu2 O3 -79.1(2) 6_575 .
C43 Cu1 Cu2 O3 -82.8(2) 6_575 .
O4 Cu1 Cu2 O2 -86.1(2) . .
O6 Cu1 Cu2 O2 84.3(2) 6 .
N3 Cu1 Cu2 O2 5.2(3) 3_545 .
O7 Cu1 Cu2 O2 -179.7(2) 6_575 .
O8 Cu1 Cu2 O2 -174.0(2) 6_575 .
C43 Cu1 Cu2 O2 -177.7(2) 6_575 .
O4 Cu1 Cu2 C1 -85.7(2) . .
O6 Cu1 Cu2 C1 84.7(2) 6 .
N3 Cu1 Cu2 C1 5.6(3) 3_545 .
O7 Cu1 Cu2 C1 -179.2(2) 6_575 .
O8 Cu1 Cu2 C1 -173.6(2) 6_575 .
C43 Cu1 Cu2 C1 -177.2(2) 6_575 .
