#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:05:01 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179361 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/58/4325865.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_4325865
loop_
_publ_author_name
'Samit Majumder'
'Sohini Sarkar'
'Sujit Sasmal'
'E. Carolina Sañudo'
'Sasankasekhar Mohanta'
_publ_section_title
;
 Heterobridged Dinuclear, Tetranuclear, Dinuclear-Based 1-D, and
 Heptanuclear-Based 1-D Complexes of Copper(II) Derived from a
 Dinucleating Ligand: Syntheses, Structures, Magnetochemistry,
 Spectroscopy, and Catecholase Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7540
_journal_page_last               7554
_journal_paper_doi               10.1021/ic200409d
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C54 H64 Cu7 N43 O5'
_chemical_formula_weight         1840.26
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.7910(10)
_cell_angle_beta                 104.2630(10)
_cell_angle_gamma                107.7670(10)
_cell_formula_units_Z            1
_cell_length_a                   11.5844(10)
_cell_length_b                   11.9880(10)
_cell_length_c                   14.8922(13)
_cell_measurement_temperature    100(2)
_cell_volume                     1754.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'π 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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0974
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12925
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    2.162
_exptl_absorpt_correction_T_max  0.6969
_exptl_absorpt_correction_T_min  0.5445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_description       prism
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.514
_refine_diff_density_min         -1.388
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.39(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     936
_refine_ls_number_reflns         9863
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.074
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0609P)²+4.8715P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1514
_reflns_number_gt                7655
_reflns_number_total             9863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200409d_si_002_5.cif
_cod_data_source_block           5
_cod_database_code               4325865
loop_
_symmetry_equiv_pos_as_xyz
'x, y, 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
C1 C -0.1029(11) -0.3502(11) -0.0211(8) 0.018(3) Uani 1 1 d .
C2 C -0.0304(11) -0.3409(11) -0.0819(9) 0.019(3) Uani 1 1 d .
C3 C -0.0479(13) -0.2777(13) -0.1489(10) 0.032(3) Uani 1 1 d .
H3 H 0.0002 -0.2761 -0.1921 0.038 Uiso 1 1 calc R
C4 C -0.1303(14) -0.2210(14) -0.1519(10) 0.037(3) Uani 1 1 d .
C5 C -0.2039(12) -0.2274(12) -0.0915(9) 0.027(3) Uani 1 1 d .
H5 H -0.2638 -0.1880 -0.0950 0.032 Uiso 1 1 calc R
C6 C -0.1930(12) -0.2906(11) -0.0243(8) 0.024(3) Uani 1 1 d .
C7 C -0.2753(11) -0.2889(11) 0.0355(8) 0.021(3) Uani 1 1 d .
H7 H -0.3312 -0.2459 0.0266 0.025 Uiso 1 1 calc R
C8 C -0.3719(11) -0.3288(12) 0.1498(8) 0.020(3) Uani 1 1 d .
H8A H -0.4448 -0.4131 0.1251 0.024 Uiso 1 1 calc R
H8B H -0.4084 -0.2702 0.1316 0.024 Uiso 1 1 calc R
C9 C -0.3068(10) -0.2771(10) 0.2661(8) 0.017(2) Uani 1 1 d .
H9A H -0.2234 -0.2031 0.2886 0.020 Uiso 1 1 calc R
H9B H -0.3639 -0.2467 0.2968 0.020 Uiso 1 1 calc R
C10 C -0.2809(11) -0.3732(10) 0.3039(8) 0.020(3) Uani 1 1 d .
C15 C 0.0691(10) -0.3963(10) -0.0849(8) 0.014(2) Uiso 1 1 d .
H15 H 0.1059 -0.3925 -0.1349 0.017 Uiso 1 1 calc R
C16 C 0.2034(10) -0.4981(11) -0.0517(8) 0.020(3) Uani 1 1 d .
H16A H 0.2930 -0.4337 -0.0092 0.024 Uiso 1 1 calc R
H16B H 0.1924 -0.5159 -0.1232 0.024 Uiso 1 1 calc R
C17 C 0.1835(12) -0.6200(12) -0.0334(8) 0.023(3) Uani 1 1 d .
H17A H 0.0896 -0.6769 -0.0658 0.027 Uiso 1 1 calc R
H17B H 0.2305 -0.6639 -0.0670 0.027 Uiso 1 1 calc R
C23 C -0.1482(16) -0.1566(14) -0.2233(10) 0.049(4) Uani 1 1 d .
H23A H -0.1833 -0.0934 -0.1980 0.059 Uiso 1 1 calc R
H23B H -0.0619 -0.1096 -0.2239 0.059 Uiso 1 1 calc R
C24 C -0.236(2) -0.2441(18) -0.3272(12) 0.104(8) Uani 1 1 d .
H24C H -0.2078 -0.3131 -0.3502 0.157 Uiso 1 1 calc R
H24A H -0.2328 -0.1973 -0.3714 0.157 Uiso 1 1 calc R
H24B H -0.3250 -0.2801 -0.3294 0.157 Uiso 1 1 calc R
C25 C 0.4819(11) 0.0924(10) 0.6865(8) 0.014(2) Uani 1 1 d .
C26 C 0.5727(10) 0.0381(10) 0.7051(8) 0.012(2) Uiso 1 1 d .
C27 C 0.5843(11) -0.0069(11) 0.7828(9) 0.021(3) Uani 1 1 d .
H27 H 0.6481 -0.0405 0.7959 0.026 Uiso 1 1 calc R
C28 C 0.5082(11) -0.0050(11) 0.8413(9) 0.023(3) Uani 1 1 d .
C29 C 0.4168(11) 0.0445(11) 0.8205(9) 0.021(3) Uani 1 1 d .
H29 H 0.3616 0.0442 0.8583 0.026 Uiso 1 1 calc R
C30 C 0.4007(10) 0.0950(10) 0.7473(8) 0.014(2) Uani 1 1 d .
C31 C 0.3057(11) 0.1476(10) 0.7374(8) 0.019(3) Uani 1 1 d .
H31 H 0.2656 0.1516 0.7860 0.023 Uiso 1 1 calc R
C32 C 0.1637(12) 0.2344(12) 0.6757(9) 0.023(3) Uani 1 1 d .
H32A H 0.1557 0.2479 0.7423 0.027 Uiso 1 1 calc R
H32B H 0.0799 0.1681 0.6234 0.027 Uiso 1 1 calc R
C33 C 0.1919(11) 0.3638(11) 0.6586(8) 0.020(3) Uani 1 1 d .
H33A H 0.1377 0.4058 0.6831 0.024 Uiso 1 1 calc R
H33B H 0.2846 0.4225 0.6971 0.024 Uiso 1 1 calc R
C34 C 0.1606(10) 0.3351(10) 0.5473(8) 0.016(2) Uiso 1 1 d .
C35 C 0.0947(10) 0.3927(11) 0.5009(8) 0.021(3) Uiso 1 1 d .
H35 H 0.0686 0.4517 0.5396 0.025 Uiso 1 1 calc R
C36 C 0.0652(11) 0.3678(11) 0.4006(10) 0.028(3) Uani 1 1 d .
H36 H 0.0213 0.4098 0.3695 0.033 Uiso 1 1 calc R
C37 C 0.1024(11) 0.2776(10) 0.3452(9) 0.024(3) Uani 1 1 d .
H37 H 0.0839 0.2564 0.2751 0.029 Uiso 1 1 calc R
C38 C 0.1654(10) 0.2217(10) 0.3946(8) 0.016(2) Uiso 1 1 d .
H38 H 0.1843 0.1560 0.3561 0.019 Uiso 1 1 calc R
C39 C 0.6595(10) 0.0300(10) 0.6521(8) 0.014(2) Uani 1 1 d .
H39 H 0.7241 0.0024 0.6783 0.017 Uiso 1 1 calc R
C40 C 0.7609(11) 0.0334(11) 0.5339(9) 0.022(3) Uani 1 1 d .
H40B H 0.7208 -0.0526 0.4790 0.027 Uiso 1 1 calc R
H40A H 0.8330 0.0357 0.5875 0.027 Uiso 1 1 calc R
C41 C 0.8162(10) 0.1313(10) 0.4933(8) 0.016(2) Uiso 1 1 d .
H41A H 0.8423 0.2176 0.5443 0.019 Uiso 1 1 calc R
H41B H 0.8953 0.1251 0.4825 0.019 Uiso 1 1 calc R
C42 C 0.7222(11) 0.1148(10) 0.3968(8) 0.019(3) Uani 1 1 d .
C43 C 0.7554(11) 0.1039(10) 0.3109(8) 0.019(2) Uani 1 1 d .
H43 H 0.8389 0.1054 0.3144 0.022 Uiso 1 1 calc R
C44 C 0.6724(11) 0.0913(11) 0.2241(9) 0.026(3) Uiso 1 1 d .
H44 H 0.6965 0.0857 0.1670 0.031 Uiso 1 1 calc R
C45 C 0.5503(12) 0.0868(11) 0.2207(8) 0.027(3) Uani 1 1 d .
H45 H 0.4892 0.0802 0.1615 0.032 Uiso 1 1 calc R
C46 C 0.5205(12) 0.0920(12) 0.3027(9) 0.030(3) Uani 1 1 d .
H46 H 0.4346 0.0836 0.2978 0.035 Uiso 1 1 calc R
C47 C 0.5163(12) -0.0614(12) 0.9204(9) 0.026(3) Uani 1 1 d .
H47B H 0.6053 -0.0577 0.9461 0.032 Uiso 1 1 calc R
H47A H 0.5021 -0.0081 0.9776 0.032 Uiso 1 1 calc R
C48 C 0.419(2) -0.1978(17) 0.8831(14) 0.091(7) Uani 1 1 d .
H48A H 0.3306 -0.2021 0.8606 0.136 Uiso 1 1 calc R
H48B H 0.4320 -0.2279 0.9379 0.136 Uiso 1 1 calc R
H48C H 0.4327 -0.2518 0.8267 0.136 Uiso 1 1 calc R
C49 C 0.0846(14) 0.6970(11) 0.4521(9) 0.034(3) Uani 1 1 d .
H49 H 0.0004 0.6980 0.4342 0.041 Uiso 1 1 calc R
C50 C 0.0961(16) 0.7705(15) 0.6239(10) 0.057(5) Uani 1 1 d .
H50A H 0.0152 0.7770 0.5915 0.086 Uiso 1 1 calc R
H50B H 0.1588 0.8541 0.6758 0.086 Uiso 1 1 calc R
H50C H 0.0776 0.7087 0.6550 0.086 Uiso 1 1 calc R
C51 C 0.2777(15) 0.7251(15) 0.5842(12) 0.053(4) Uani 1 1 d .
H51A H 0.2911 0.6720 0.5273 0.079 Uiso 1 1 calc R
H51B H 0.2819 0.6891 0.6355 0.079 Uiso 1 1 calc R
H51C H 0.3458 0.8118 0.6133 0.079 Uiso 1 1 calc R
C52 C 0.1985(11) 0.0271(12) -0.0328(9) 0.027(3) Uani 1 1 d .
H52 H 0.2599 -0.0105 -0.0324 0.032 Uiso 1 1 calc R
C53 C 0.0507(12) 0.0869(13) 0.0442(9) 0.033(3) Uani 1 1 d .
H53B H 0.0345 0.1187 -0.0093 0.050 Uiso 1 1 calc R
H53C H 0.0844 0.1574 0.1100 0.050 Uiso 1 1 calc R
H53A H -0.0309 0.0214 0.0362 0.050 Uiso 1 1 calc R
C54 C 0.1801(16) -0.0228(16) 0.1111(11) 0.052(5) Uani 1 1 d .
H54A H 0.1003 -0.0871 0.1069 0.078 Uiso 1 1 calc R
H54B H 0.2224 0.0450 0.1789 0.078 Uiso 1 1 calc R
H54C H 0.2395 -0.0627 0.0970 0.078 Uiso 1 1 calc R
Cu1 Cu -0.16138(16) -0.41765(17) 0.14690(12) 0.0168(3) Uani 1 1 d .
Cu2 Cu 0.05883(16) -0.46078(16) 0.08676(12) 0.0161(3) Uani 1 1 d .
Cu3 Cu 0.19371(18) -0.14790(18) 0.33243(13) 0.0149(3) Uani 1 1 d .
Cu4 Cu 0.32666(16) 0.18614(16) 0.55767(13) 0.0154(3) Uani 1 1 d .
Cu5 Cu 0.53917(16) 0.11290(17) 0.50512(12) 0.0162(3) Uani 1 1 d .
N1 N -0.2779(9) -0.3415(9) 0.0997(7) 0.014(2) Uani 1 1 d .
N2 N -0.2294(9) -0.4442(9) 0.2554(7) 0.017(2) Uani 1 1 d .
N3 N 0.1092(10) -0.4479(10) -0.0277(8) 0.015(2) Uani 1 1 d .
N4 N 0.1890(10) -0.5280(10) 0.1374(7) 0.017(2) Uani 1 1 d .
N5 N 0.2070(9) -0.2459(9) 0.2072(7) 0.016(2) Uani 1 1 d .
N6 N 0.3125(12) -0.2292(11) 0.1953(9) 0.031(3) Uani 1 1 d .
N7 N 0.4068(13) -0.2169(12) 0.1797(11) 0.046(4) Uani 1 1 d .
N8 N 0.0083(9) -0.1920(9) 0.2523(7) 0.018(2) Uani 1 1 d .
N9 N -0.0233(10) -0.1113(10) 0.2393(7) 0.017(2) Uiso 1 1 d .
N10 N -0.0615(10) -0.0374(10) 0.2211(8) 0.025(2) Uani 1 1 d .
N11 N 0.3817(10) -0.0898(10) 0.4176(8) 0.019(2) Uani 1 1 d .
N12 N 0.4279(10) -0.1688(10) 0.4204(8) 0.023(2) Uani 1 1 d .
N13 N 0.4764(10) -0.2390(10) 0.4253(10) 0.034(3) Uani 1 1 d .
N14 N 0.1805(11) -0.0240(10) 0.4543(8) 0.020(2) Uani 1 1 d .
N15 N 0.0767(10) -0.0487(9) 0.4630(7) 0.018(2) Uani 1 1 d .
N16 N -0.0191(12) -0.0619(11) 0.4761(9) 0.032(3) Uani 1 1 d .
N17 N 0.6624(10) 0.0545(10) 0.5753(8) 0.017(2) Uani 1 1 d .
N18 N 0.6032(9) 0.1083(10) 0.3921(7) 0.020(2) Uani 1 1 d .
N19 N 0.2674(10) 0.1902(11) 0.6712(8) 0.020(3) Uani 1 1 d .
N20 N 0.2028(10) 0.2539(10) 0.4948(7) 0.018(2) Uani 1 1 d .
N21 N 0.4161(9) 0.1843(8) 0.4632(7) 0.0043(19) Uiso 1 1 d .
N24 N 0.7801(10) 0.3508(11) 0.7999(8) 0.023(3) Uani 1 1 d .
N25 N 0.8603(10) 0.3144(10) 0.7749(8) 0.021(2) Uiso 1 1 d .
N26 N 0.9363(10) 0.2813(10) 0.7514(8) 0.024(3) Uani 1 1 d .
N27 N 0.6070(10) 0.4010(10) 0.8466(8) 0.015(2) Uiso 1 1 d .
N28 N 0.5239(9) 0.4313(9) 0.8692(7) 0.016(2) Uani 1 1 d .
N29 N 0.4467(12) 0.4598(13) 0.8918(9) 0.040(3) Uani 1 1 d .
N30 N 0.7070(11) 0.3853(12) 0.6104(8) 0.029(3) Uani 1 1 d .
N31 N 0.8230(12) 0.4417(10) 0.6278(8) 0.030(3) Uani 1 1 d .
N32 N 0.9325(12) 0.4925(11) 0.6422(9) 0.042(3) Uani 1 1 d .
N33 N 0.5037(14) 0.4353(15) 0.6645(11) 0.037(4) Uani 1 1 d .
N36 N 0.8585(11) 0.2802(11) 0.9651(8) 0.025(3) Uani 1 1 d .
N37 N 0.8535(10) 0.2409(10) 1.0315(9) 0.028(3) Uani 1 1 d .
N38 N 0.8554(14) 0.2065(13) 1.0971(10) 0.051(4) Uani 1 1 d .
N39 N 0.6745(11) 0.3675(11) 1.0314(8) 0.027(3) Uani 1 1 d .
N40 N 0.5974(10) 0.2913(9) 1.0449(7) 0.018(2) Uiso 1 1 d .
N41 N 0.5239(10) 0.2208(10) 1.0636(8) 0.031(3) Uani 1 1 d .
N42 N 0.1501(12) 0.7289(11) 0.5490(9) 0.039(3) Uani 1 1 d .
N43 N 0.1476(9) 0.0310(10) 0.0375(8) 0.028(2) Uani 1 1 d .
N34 N 0.494(3) 0.510(4) 0.673(4) 0.124(18) Uani 0.60 1 d P
N35 N 0.483(2) 0.502(2) 0.5325(18) 0.054(7) Uani 0.60 1 d P
N34A N 0.490(2) 0.472(2) 0.5962(16) 0.000(5) Uiso 0.40 1 d P
N35A N 0.482(4) 0.617(5) 0.704(3) 0.089(13) Uiso 0.40 1 d P
O1 O -0.0915(8) -0.4158(8) 0.0366(6) 0.0113(19) Uani 1 1 d .
O2 O -0.0268(8) -0.4784(8) 0.1814(6) 0.0151(18) Uani 1 1 d .
O3 O 0.4740(8) 0.1444(8) 0.6196(6) 0.017(2) Uani 1 1 d .
O4 O 0.1259(8) 0.6657(8) 0.3827(6) 0.0271(19) Uani 1 1 d .
O5 O 0.1735(9) 0.0679(9) -0.0986(6) 0.037(2) Uani 1 1 d .
N22 N 0.4451 0.2720 0.4457 0.064 Uani 1 1 d .
N23 N 0.4740 0.3629 0.4258 0.064 Uani 1 1 d .
C21 C 0.3343 -0.5432 0.2773 0.064 Uani 1 1 d .
H21 H 0.3621 -0.5278 0.3470 0.077 Uiso 1 1 calc R
C20 C 0.3821 -0.6051 0.2174 0.064 Uani 1 1 d .
H20 H 0.4488 -0.6293 0.2453 0.077 Uiso 1 1 calc R
C22 C 0.2432 -0.5016 0.2362 0.064 Uani 1 1 d .
H22 H 0.2168 -0.4502 0.2814 0.077 Uiso 1 1 calc R
C18 C 0.2256 -0.6028 0.0682 0.064 Uani 1 1 d .
C19 C 0.3336 -0.6360 0.1101 0.064 Uani 1 1 d .
H19 H 0.3705 -0.6767 0.0676 0.077 Uiso 1 1 calc R
C14 C -0.2122 -0.5411 0.2842 0.064 Uani 1 1 d .
H14 H -0.1806 -0.5961 0.2477 0.077 Uiso 1 1 calc R
C13 C -0.2406 -0.5568 0.3644 0.064 Uani 1 1 d .
H13 H -0.2268 -0.6217 0.3842 0.077 Uiso 1 1 calc R
C11 C -0.3007 -0.3773 0.3914 0.064 Uani 1 1 d .
H11 H -0.3209 -0.3143 0.4319 0.077 Uiso 1 1 calc R
C12 C -0.2897 -0.4789 0.4180 0.064 Uani 1 1 d .
H12 H -0.3151 -0.4937 0.4709 0.077 Uiso 1 1 calc R
Cu6 Cu 0.6467 0.3939 0.7212 0.019 Uani 1 1 d .
Cu7 Cu 0.7337 0.3457 0.9178 0.017 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
O1 C1 C2 120.7(10) . .
O1 C1 C6 121.1(10) . .
C2 C1 C6 118.2(10) . .
C1 C2 C3 121.2(10) . .
C1 C2 C15 124.0(9) . .
C3 C2 C15 114.9(10) . .
C4 C3 C2 121.2(11) . .
C3 C4 C5 119.2(11) . .
C3 C4 C23 120.4(12) . .
C5 C4 C23 120.3(11) . .
C4 C5 C6 122.5(11) . .
C5 C6 C1 117.7(11) . .
C5 C6 C7 116.7(10) . .
C1 C6 C7 125.7(10) . .
N1 C7 C6 124.7(10) . .
N1 C8 C9 111.7(8) . .
C10 C9 C8 113.9(9) . .
N2 C10 C11 123.0(8) . .
N2 C10 C9 117.2(8) . .
C11 C10 C9 119.5(8) . .
N3 C15 C2 126.8(9) . .
N3 C16 C17 110.4(8) . .
C18 C17 C16 115.1(9) . .
C24 C23 C4 114.1(13) . .
O3 C25 C26 121.4(9) . .
O3 C25 C30 120.7(9) . .
C26 C25 C30 117.9(9) . .
C27 C26 C25 119.1(9) . .
C27 C26 C39 116.7(9) . .
C25 C26 C39 124.1(9) . .
C28 C27 C26 123.8(10) . .
C29 C28 C27 116.7(10) . .
C29 C28 C47 120.2(9) . .
C27 C28 C47 123.0(9) . .
C28 C29 C30 123.8(10) . .
C29 C30 C31 117.3(9) . .
C29 C30 C25 118.7(10) . .
C31 C30 C25 124.0(9) . .
N19 C31 C30 128.3(9) . .
N19 C32 C33 111.6(8) . .
C34 C33 C32 109.5(9) . .
N20 C34 C35 120.4(9) . .
N20 C34 C33 118.6(8) . .
C35 C34 C33 121.0(10) . .
C36 C35 C34 121.9(11) . .
C35 C36 C37 117.5(11) . .
C38 C37 C36 118.1(11) . .
N20 C38 C37 123.9(10) . .
N17 C39 C26 129.1(9) . .
N17 C40 C41 113.2(7) . .
C42 C41 C40 113.1(8) . .
N18 C42 C43 119.8(10) . .
N18 C42 C41 118.8(10) . .
C43 C42 C41 121.4(10) . .
C44 C43 C42 121.9(11) . .
C43 C44 C45 117.7(11) . .
C46 C45 C44 118.5(11) . .
C45 C46 N18 125.1(12) . .
C48 C47 C28 114.4(10) . .
O4 C49 N42 124.7(14) . .
O5 C52 N43 125.6(12) . .
O2 Cu1 N1 169.4(4) . .
O2 Cu1 O1 78.8(3) . .
N1 Cu1 O1 91.5(4) . .
O2 Cu1 N2 94.7(3) . .
N1 Cu1 N2 95.3(4) . .
O1 Cu1 N2 171.6(4) . .
O2 Cu1 N39 93.0(4) . 1_444
N1 Cu1 N39 90.9(4) . 1_444
O1 Cu1 N39 87.2(3) . 1_444
N2 Cu1 N39 87.7(4) . 1_444
O2 Cu1 N8 88.5(3) . .
N1 Cu1 N8 86.8(4) . .
O1 Cu1 N8 88.3(3) . .
N2 Cu1 N8 97.0(4) . .
N39 Cu1 N8 174.9(3) 1_444 .
O2 Cu1 Cu2 38.2(2) . .
N1 Cu1 Cu2 131.6(3) . .
O1 Cu1 Cu2 40.9(2) . .
N2 Cu1 Cu2 133.0(3) . .
N39 Cu1 Cu2 94.1(3) 1_444 .
N8 Cu1 Cu2 84.1(2) . .
O2 Cu1 Cu7 84.2(3) . 1_444
N1 Cu1 Cu7 93.5(3) . 1_444
O1 Cu1 Cu7 52.4(2) . 1_444
N2 Cu1 Cu7 121.9(3) . 1_444
N39 Cu1 Cu7 34.8(2) 1_444 1_444
N8 Cu1 Cu7 140.8(2) . 1_444
Cu2 Cu1 Cu7 66.67(4) . 1_444
O2 Cu1 Cu3 64.3(3) . .
N1 Cu1 Cu3 110.9(3) . .
O1 Cu1 Cu3 85.2(2) . .
N2 Cu1 Cu3 97.0(3) . .
N39 Cu1 Cu3 157.0(3) 1_444 .
N8 Cu1 Cu3 24.3(2) . .
Cu2 Cu1 Cu3 66.34(5) . .
Cu7 Cu1 Cu3 132.11(5) 1_444 .
O2 Cu2 N3 167.8(4) . .
O2 Cu2 N4 95.5(4) . .
N3 Cu2 N4 95.3(4) . .
O2 Cu2 O1 78.7(3) . .
N3 Cu2 O1 90.0(4) . .
N4 Cu2 O1 171.5(4) . .
O2 Cu2 N5 89.1(3) . .
N3 Cu2 N5 96.5(4) . .
N4 Cu2 N5 90.3(4) . .
O1 Cu2 N5 95.8(3) . .
O2 Cu2 Cu1 38.2(2) . .
N3 Cu2 Cu1 130.7(3) . .
N4 Cu2 Cu1 133.7(3) . .
O1 Cu2 Cu1 40.7(2) . .
N5 Cu2 Cu1 89.2(2) . .
O2 Cu2 Cu3 66.1(3) . .
N3 Cu2 Cu3 118.3(3) . .
N4 Cu2 Cu3 96.3(3) . .
O1 Cu2 Cu3 87.1(2) . .
N5 Cu2 Cu3 23.4(2) . .
Cu1 Cu2 Cu3 68.78(5) . .
N5 Cu3 N8 88.0(4) . .
N5 Cu3 N11 95.0(4) . .
N8 Cu3 N11 175.7(5) . .
N5 Cu3 N14 171.0(4) . .
N8 Cu3 N14 89.6(4) . .
N11 Cu3 N14 87.0(4) . .
N5 Cu3 O4 94.7(3) . 1_545
N8 Cu3 O4 91.2(3) . 1_545
N11 Cu3 O4 91.7(3) . 1_545
N14 Cu3 O4 94.0(3) . 1_545
N5 Cu3 Cu5 107.3(3) . .
N8 Cu3 Cu5 148.5(3) . .
N11 Cu3 Cu5 27.2(3) . .
N14 Cu3 Cu5 71.0(3) . .
O4 Cu3 Cu5 114.04(19) 1_545 .
N5 Cu3 Cu2 29.4(3) . .
N8 Cu3 Cu2 69.6(3) . .
N11 Cu3 Cu2 114.3(3) . .
N14 Cu3 Cu2 154.6(3) . .
O4 Cu3 Cu2 72.83(19) 1_545 .
Cu5 Cu3 Cu2 133.97(5) . .
N5 Cu3 Cu4 146.6(3) . .
N8 Cu3 Cu4 108.0(3) . .
N11 Cu3 Cu4 67.9(3) . .
N14 Cu3 Cu4 27.9(3) . .
O4 Cu3 Cu4 113.54(19) 1_545 .
Cu5 Cu3 Cu4 45.89(3) . .
Cu2 Cu3 Cu4 173.47(5) . .
N5 Cu3 Cu1 71.3(3) . .
N8 Cu3 Cu1 31.4(3) . .
N11 Cu3 Cu1 152.9(3) . .
N14 Cu3 Cu1 110.2(3) . .
O4 Cu3 Cu1 67.04(19) 1_545 .
Cu5 Cu3 Cu1 178.40(5) . .
Cu2 Cu3 Cu1 44.87(3) . .
Cu4 Cu3 Cu1 135.08(5) . .
N21 Cu4 N19 168.9(4) . .
N21 Cu4 O3 78.0(3) . .
N19 Cu4 O3 91.3(4) . .
N21 Cu4 N20 95.7(4) . .
N19 Cu4 N20 94.5(4) . .
O3 Cu4 N20 170.0(4) . .
N21 Cu4 N14 89.7(4) . .
N19 Cu4 N14 94.6(4) . .
O3 Cu4 N14 96.3(4) . .
N20 Cu4 N14 91.4(4) . .
N21 Cu4 N33 85.5(4) . .
N19 Cu4 N33 90.5(4) . .
O3 Cu4 N33 84.5(4) . .
N20 Cu4 N33 87.3(4) . .
N14 Cu4 N33 174.8(4) . .
N21 Cu4 Cu5 38.2(2) . .
N19 Cu4 Cu5 131.7(3) . .
O3 Cu4 Cu5 40.7(2) . .
N20 Cu4 Cu5 133.8(3) . .
N14 Cu4 Cu5 87.3(3) . .
N33 Cu4 Cu5 90.0(3) . .
N21 Cu4 Cu6 79.1(3) . .
N19 Cu4 Cu6 91.9(3) . .
O3 Cu4 Cu6 51.1(3) . .
N20 Cu4 Cu6 120.4(3) . .
N14 Cu4 Cu6 146.9(2) . .
N33 Cu4 Cu6 33.4(3) . .
Cu5 Cu4 Cu6 64.68(4) . .
N21 Cu4 Cu3 65.8(3) . .
N19 Cu4 Cu3 117.1(3) . .
O3 Cu4 Cu3 86.6(3) . .
N20 Cu4 Cu3 98.0(3) . .
N14 Cu4 Cu3 24.3(3) . .
N33 Cu4 Cu3 151.1(3) . .
Cu5 Cu4 Cu3 65.87(4) . .
Cu6 Cu4 Cu3 130.19(5) . .
N21 Cu5 N17 168.2(4) . .
N21 Cu5 N18 95.1(4) . .
N17 Cu5 N18 95.9(4) . .
N21 Cu5 O3 77.8(3) . .
N17 Cu5 O3 90.8(3) . .
N18 Cu5 O3 170.8(4) . .
N21 Cu5 N11 91.3(4) . .
N17 Cu5 N11 92.5(4) . .
N18 Cu5 N11 92.9(4) . .
O3 Cu5 N11 93.1(4) . .
N21 Cu5 Cu4 38.2(3) . .
N17 Cu5 Cu4 131.0(3) . .
N18 Cu5 Cu4 133.1(3) . .
O3 Cu5 Cu4 40.5(2) . .
N11 Cu5 Cu4 86.4(2) . .
N21 Cu5 Cu6 78.5(3) . .
N17 Cu5 Cu6 91.9(3) . .
N18 Cu5 Cu6 122.7(3) . .
O3 Cu5 Cu6 50.6(3) . .
N11 Cu5 Cu6 143.4(2) . .
Cu4 Cu5 Cu6 63.90(4) . .
N21 Cu5 Cu3 67.6(3) . .
N17 Cu5 Cu3 115.8(3) . .
N18 Cu5 Cu3 94.3(3) . .
O3 Cu5 Cu3 88.4(3) . .
N11 Cu5 Cu3 23.7(2) . .
Cu4 Cu5 Cu3 68.24(5) . .
Cu6 Cu5 Cu3 131.77(5) . .
C7 N1 C8 114.6(7) . .
C7 N1 Cu1 127.4(6) . .
C8 N1 Cu1 117.7(6) . .
C10 N2 C14 118.8(6) . .
C10 N2 Cu1 125.3(5) . .
C14 N2 Cu1 115.7(6) . .
C15 N3 C16 114.2(7) . .
C15 N3 Cu2 125.8(7) . .
C16 N3 Cu2 120.0(6) . .
C22 N4 C18 119.3(7) . .
C22 N4 Cu2 121.7(6) . .
C18 N4 Cu2 119.0(6) . .
N6 N5 Cu3 122.9(9) . .
N6 N5 Cu2 105.2(8) . .
Cu3 N5 Cu2 127.2(4) . .
N7 N6 N5 176.8(15) . .
N9 N8 Cu3 119.8(8) . .
N9 N8 Cu1 114.9(8) . .
Cu3 N8 Cu1 124.3(4) . .
N10 N9 N8 175.7(12) . .
N12 N11 Cu3 119.7(8) . .
N12 N11 Cu5 111.0(8) . .
Cu3 N11 Cu5 129.1(5) . .
N13 N12 N11 177.1(12) . .
N15 N14 Cu3 117.9(9) . .
N15 N14 Cu4 112.4(8) . .
Cu3 N14 Cu4 127.8(5) . .
N16 N15 N14 174.4(13) . .
C39 N17 C40 117.6(7) . .
C39 N17 Cu5 124.0(6) . .
C40 N17 Cu5 118.4(6) . .
C42 N18 C46 116.9(10) . .
C42 N18 Cu5 124.3(8) . .
C46 N18 Cu5 118.8(8) . .
C31 N19 C32 117.1(7) . .
C31 N19 Cu4 124.8(7) . .
C32 N19 Cu4 117.9(6) . .
C38 N20 C34 117.8(7) . .
C38 N20 Cu4 117.6(6) . .
C34 N20 Cu4 124.5(6) . .
N22 N21 Cu4 116.3(6) . .
N22 N21 Cu5 122.2(6) . .
Cu4 N21 Cu5 103.6(4) . .
N25 N24 Cu7 125.7(8) . .
N25 N24 Cu6 129.0(8) . .
Cu7 N24 Cu6 104.3(5) . .
N26 N25 N24 179.4(12) . .
N28 N27 Cu7 130.6(8) . .
N28 N27 Cu6 126.5(8) . .
Cu7 N27 Cu6 102.9(5) . .
N29 N28 N27 179.0(12) . .
N31 N30 Cu6 119.6(9) . .
N32 N31 N30 178.2(14) . .
N34 N33 N34A 59(3) . .
N34 N33 Cu6 133(3) . .
N34A N33 Cu6 126.2(14) . .
N34 N33 Cu4 131(2) . .
N34A N33 Cu4 98.6(13) . .
Cu6 N33 Cu4 95.2(6) . .
N37 N36 Cu7 119.5(9) . .
N38 N37 N36 176.6(15) . .
N40 N39 Cu7 128.7(10) . .
N40 N39 Cu1 130.9(9) . 1_666
Cu7 N39 Cu1 99.3(4) . 1_666
N41 N40 N39 176.3(13) . .
C49 N42 C50 120.1(13) . .
C49 N42 C51 122.2(12) . .
C50 N42 C51 117.7(12) . .
C52 N43 C54 122.0(11) . .
C52 N43 C53 122.0(10) . .
C54 N43 C53 116.0(10) . .
N33 N34 N34A 75(4) . .
N33 N34 N35A 168(6) . .
N34A N34 N35A 117(4) . .
N34 N34A N35 138(3) . .
N34 N34A N33 46(2) . .
N35 N34A N33 175(3) . .
C1 O1 Cu1 127.5(5) . .
C1 O1 Cu2 128.0(5) . .
Cu1 O1 Cu2 98.3(3) . .
Cu1 O2 Cu2 103.5(3) . .
C25 O3 Cu4 127.1(5) . .
C25 O3 Cu5 126.7(5) . .
Cu4 O3 Cu5 98.8(3) . .
C25 O3 Cu6 105.9(5) . .
Cu4 O3 Cu6 94.1(3) . .
Cu5 O3 Cu6 94.8(3) . .
N21 N22 N23 178.9(5) . .
C20 C21 C22 118.7 . .
C21 C20 C19 120.7 . .
N4 C22 C21 125.3(4) . .
N4 C18 C17 121.1(5) . .
N4 C18 C19 116.9(4) . .
C17 C18 C19 120.5(5) . .
C20 C19 C18 118.5 . .
C13 C14 N2 120.2(4) . .
C14 C13 C12 121.0 . .
C10 C11 C12 117.5(4) . .
C13 C12 C11 118.3 . .
N30 Cu6 N33 94.4(5) . .
N30 Cu6 N24 96.4(4) . .
N33 Cu6 N24 169.2(5) . .
N30 Cu6 N27 172.0(4) . .
N33 Cu6 N27 93.5(5) . .
N24 Cu6 N27 75.7(4) . .
N30 Cu6 O3 90.5(4) . .
N33 Cu6 O3 86.2(5) . .
N24 Cu6 O3 93.0(4) . .
N27 Cu6 O3 91.3(3) . .
N30 Cu6 Cu7 133.9(3) . .
N33 Cu6 Cu7 131.6(4) . .
N24 Cu6 Cu7 37.6(3) . .
N27 Cu6 Cu7 38.2(3) . .
O3 Cu6 Cu7 90.37(16) . .
N30 Cu6 Cu4 92.1(3) . .
N33 Cu6 Cu4 51.4(5) . .
N24 Cu6 Cu4 127.3(3) . .
N27 Cu6 Cu4 93.8(3) . .
O3 Cu6 Cu4 34.81(16) . .
Cu7 Cu6 Cu4 113.27(2) . .
N30 Cu6 Cu5 56.0(4) . .
N33 Cu6 Cu5 92.8(5) . .
N24 Cu6 Cu5 92.6(3) . .
N27 Cu6 Cu5 124.8(3) . .
O3 Cu6 Cu5 34.67(17) . .
Cu7 Cu6 Cu5 110.72(3) . .
Cu4 Cu6 Cu5 51.42(3) . .
N36 Cu7 N39 96.6(4) . .
N36 Cu7 N24 94.3(4) . .
N39 Cu7 N24 168.1(5) . .
N36 Cu7 N27 170.4(4) . .
N39 Cu7 N27 92.5(4) . .
N24 Cu7 N27 76.8(4) . .
N36 Cu7 Cu6 132.0(3) . .
N39 Cu7 Cu6 131.4(3) . .
N24 Cu7 Cu6 38.1(3) . .
N27 Cu7 Cu6 38.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.330(10) .
C1 C2 1.383(16) .
C1 C6 1.433(16) .
C2 C3 1.429(15) .
C2 C15 1.500(15) .
C3 C4 1.329(17) .
C4 C5 1.386(17) .
C4 C23 1.493(15) .
C5 C6 1.424(14) .
C6 C7 1.457(16) .
C7 N1 1.291(10) .
C8 N1 1.484(11) .
C8 C9 1.550(14) .
C9 C10 1.495(14) .
C10 N2 1.330(10) .
C10 C11 1.390(10) .
C15 N3 1.268(10) .
C16 N3 1.466(11) .
C16 C17 1.522(15) .
C17 C18 1.402(10) .
C23 C24 1.47(2) .
C25 O3 1.318(10) .
C25 C26 1.409(14) .
C25 C30 1.458(14) .
C26 C27 1.407(14) .
C26 C39 1.432(14) .
C27 C28 1.385(15) .
C28 C29 1.377(15) .
C28 C47 1.516(11) .
C29 C30 1.393(14) .
C30 C31 1.423(15) .
C31 N19 1.281(10) .
C32 N19 1.462(11) .
C32 C33 1.593(15) .
C33 C34 1.516(14) .
C34 N20 1.355(11) .
C34 C35 1.369(14) .
C35 C36 1.365(16) .
C36 C37 1.407(16) .
C37 C38 1.358(14) .
C38 N20 1.346(10) .
C39 N17 1.265(10) .
C40 N17 1.476(11) .
C40 C41 1.516(11) .
C41 C42 1.491(14) .
C42 N18 1.340(14) .
C42 C43 1.406(14) .
C43 C44 1.343(15) .
C44 C45 1.387(16) .
C45 C46 1.338(15) .
C46 N18 1.356(14) .
C47 C48 1.51(2) .
C49 O4 1.252(14) .
C49 N42 1.331(16) .
C50 N42 1.448(17) .
C51 N42 1.461(18) .
C52 O5 1.228(14) .
C52 N43 1.318(14) .
C53 N43 1.481(15) .
C54 N43 1.454(15) .
Cu1 O2 1.935(8) .
Cu1 N1 1.950(9) .
Cu1 O1 2.005(8) .
Cu1 N2 2.026(9) .
Cu1 N39 2.459(12) 1_444
Cu1 N8 2.535(10) .
Cu1 Cu2 3.0398(19) .
Cu1 Cu7 3.3803(18) 1_444
Cu1 Cu3 4.016(2) .
Cu2 O2 1.935(7) .
Cu2 N3 1.964(10) .
Cu2 N4 2.006(10) .
Cu2 O1 2.012(8) .
Cu2 N5 2.432(10) .
Cu2 Cu3 3.946(2) .
Cu3 N5 1.967(10) .
Cu3 N8 1.998(9) .
Cu3 N11 2.010(10) .
Cu3 N14 2.059(11) .
Cu3 O4 2.520(8) 1_545
Cu3 Cu5 3.880(2) .
Cu3 Cu4 3.948(2) .
Cu4 N21 1.942(9) .
Cu4 N19 1.969(10) .
Cu4 O3 2.007(8) .
Cu4 N20 2.021(10) .
Cu4 N14 2.336(11) .
Cu4 N33 2.751(16) .
Cu4 Cu5 3.0522(18) .
Cu4 Cu6 3.5062(17) .
Cu5 N21 1.942(9) .
Cu5 N17 1.980(10) .
Cu5 N18 1.992(10) .
Cu5 O3 2.014(8) .
Cu5 N11 2.286(11) .
Cu5 Cu6 3.5293(18) .
N2 C14 1.399(9) .
N4 C22 1.346(10) .
N4 C18 1.400(10) .
N5 N6 1.242(15) .
N6 N7 1.147(16) .
N8 N9 1.182(13) .
N9 N10 1.172(13) .
N11 N12 1.228(14) .
N12 N13 1.155(13) .
N14 N15 1.197(14) .
N15 N16 1.144(14) .
N21 N22 1.127(8) .
N24 N25 1.232(14) .
N24 Cu7 1.970(10) .
N24 Cu6 1.992(11) .
N25 N26 1.157(14) .
N27 N28 1.213(14) .
N27 Cu7 1.987(10) .
N27 Cu6 2.015(10) .
N28 N29 1.140(15) .
N30 N31 1.226(15) .
N30 Cu6 1.932(11) .
N31 N32 1.160(15) .
N33 N34 0.91(4) .
N33 N34A 1.22(3) .
N33 Cu6 1.939(13) .
N36 N37 1.218(14) .
N36 Cu7 1.928(11) .
N37 N38 1.162(14) .
N39 N40 1.170(14) .
N39 Cu7 1.956(11) .
N39 Cu1 2.459(12) 1_666
N40 N41 1.154(13) .
N34 N34A 1.09(5) .
N34 N35A 1.30(5) .
N35 N34A 1.10(3) .
O3 Cu6 2.735(9) .
N22 N23 1.1833 .
C21 C20 1.3284 .
C21 C22 1.3843 .
C20 C19 1.4474 .
C18 C19 1.4750 .
C14 C13 1.3623 .
C13 C12 1.3964 .
C11 C12 1.4161 .
Cu6 Cu7 3.1294 .
