#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:30:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180397 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/66/7206654.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_7206654
loop_
_publ_author_name
'Li, Xin-Zhi'
'Zhou, Xiao-Ping'
'Li, Dan'
'Yin, Ye-Gao'
_publ_section_title
;
 Controlling interpenetration in CuCN coordination polymers by size of the
 pendant substituents of terpyridine ligands
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              6759
_journal_paper_doi               10.1039/c1ce05565h
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C78 H63 Cu6 N15'
_chemical_formula_weight         1591.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 118.922(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.568(3)
_cell_length_b                   14.2616(16)
_cell_length_c                   24.342(4)
_cell_measurement_temperature    298(2)
_cell_volume                     7161.3(17)
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_collection       'SMART, 1998.'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000.'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       'ω scan'
_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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            36875
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    1.805
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.243
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         12592
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0996P)²+1.1282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1886
_reflns_number_gt                6997
_reflns_number_total             12592
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05565h.txt
_cod_data_source_block           3
_cod_original_cell_volume        7161.2(16)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7206654
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.45673(4) 0.55526(5) 0.22711(4) 0.0605(2) Uani 1 1 d . . .
Cu2 Cu 0.40091(4) 0.52790(5) 0.39781(4) 0.0615(2) Uani 1 1 d . . .
Cu3 Cu 0.37406(4) 0.72728(5) 0.54838(4) 0.0587(2) Uani 1 1 d . . .
Cu4 Cu 0.08657(4) -0.03398(5) 0.59334(4) 0.0630(2) Uani 1 1 d . . .
Cu5 Cu 0.02250(4) -0.05460(5) 0.75869(4) 0.0589(2) Uani 1 1 d . . .
Cu6 Cu 0.10768(4) -0.27550(5) 0.93653(4) 0.0634(2) Uani 1 1 d . . .
C1 C 0.4224(3) 0.5357(3) 0.3329(3) 0.0487(14) Uani 1 1 d . . .
C2 C 0.3825(3) 0.6533(4) 0.4895(3) 0.0461(14) Uani 1 1 d . . .
C3 C 0.4292(3) 0.8709(4) 0.6545(3) 0.0574(16) Uani 1 1 d . . .
C4 C 0.0661(3) -0.0441(3) 0.6590(3) 0.0484(14) Uani 1 1 d . . .
C5 C 0.0494(3) -0.1347(4) 0.8280(3) 0.0528(15) Uani 1 1 d . . .
C6 C 0.0996(3) -0.3437(4) 0.9980(3) 0.0516(15) Uani 1 1 d . . .
C7 C 0.2678(3) 0.5883(4) 0.5251(3) 0.0665(17) Uani 1 1 d . . .
H7 H 0.2859 0.5563 0.5040 0.080 Uiso 1 1 calc R . .
C8 C 0.2181(3) 0.5464(4) 0.5299(3) 0.0655(18) Uani 1 1 d . . .
H8 H 0.2040 0.4870 0.5132 0.079 Uiso 1 1 calc R . .
C9 C 0.1890(3) 0.5921(4) 0.5594(3) 0.0489(13) Uani 1 1 d . . .
C10 C 0.2129(3) 0.6798(4) 0.5840(3) 0.0529(14) Uani 1 1 d . . .
H10 H 0.1950 0.7140 0.6044 0.063 Uiso 1 1 calc R . .
C11 C 0.2641(3) 0.7160(4) 0.5779(3) 0.0556(15) Uani 1 1 d . . .
H11 H 0.2800 0.7746 0.5951 0.067 Uiso 1 1 calc R . .
C12 C 0.1354(3) 0.5477(4) 0.5669(3) 0.0494(13) Uani 1 1 d . . .
C13 C 0.0893(2) 0.6020(4) 0.5714(2) 0.0514(14) Uani 1 1 d . . .
H13 H 0.0904 0.6669 0.5689 0.062 Uiso 1 1 calc R . .
C14 C 0.0413(2) 0.5591(4) 0.5797(2) 0.0458(13) Uani 1 1 d . . .
C15 C 0.0418(2) 0.4619(3) 0.5810(2) 0.0475(13) Uani 1 1 d . . .
H15 H 0.0098 0.4298 0.5853 0.057 Uiso 1 1 calc R . .
C16 C 0.0896(2) 0.4122(3) 0.5759(2) 0.0458(13) Uani 1 1 d . . .
C17 C -0.0078(3) 0.6123(4) 0.5892(3) 0.0495(13) Uani 1 1 d . . .
C18 C -0.0010(3) 0.7074(4) 0.6025(3) 0.0672(17) Uani 1 1 d . . .
H18 H 0.0330 0.7403 0.6023 0.081 Uiso 1 1 calc R . .
C19 C -0.0441(3) 0.7536(4) 0.6161(3) 0.078(2) Uani 1 1 d . . .
H19 H -0.0387 0.8175 0.6249 0.094 Uiso 1 1 calc R . .
C20 C -0.0957(3) 0.7068(5) 0.6170(3) 0.0743(19) Uani 1 1 d . . .
C21 C -0.1022(3) 0.6136(4) 0.6024(3) 0.0710(18) Uani 1 1 d . . .
H21 H -0.1365 0.5808 0.6020 0.085 Uiso 1 1 calc R . .
C22 C -0.0607(3) 0.5671(4) 0.5885(3) 0.0608(16) Uani 1 1 d . . .
H22 H -0.0676 0.5038 0.5782 0.073 Uiso 1 1 calc R . .
C23 C -0.1226(6) 0.7356(7) 0.7031(6) 0.168(5) Uani 1 1 d . . .
H23A H -0.1539 0.7627 0.7129 0.253 Uiso 1 1 calc R . .
H23B H -0.0808 0.7628 0.7295 0.253 Uiso 1 1 calc R . .
H23C H -0.1205 0.6691 0.7101 0.253 Uiso 1 1 calc R . .
C24 C -0.1418(5) 0.7540(6) 0.6368(5) 0.120(3) Uani 1 1 d . . .
H24 H -0.1826 0.7194 0.6135 0.144 Uiso 1 1 calc R . .
C25 C -0.1590(4) 0.8496(6) 0.6145(5) 0.137(4) Uani 1 1 d . . .
H25A H -0.1868 0.8752 0.6292 0.205 Uiso 1 1 calc R . .
H25B H -0.1811 0.8500 0.5694 0.205 Uiso 1 1 calc R . .
H25C H -0.1203 0.8868 0.6299 0.205 Uiso 1 1 calc R . .
C26 C 0.0910(2) 0.3082(3) 0.5794(2) 0.0463(13) Uani 1 1 d . . .
C27 C 0.0658(3) 0.2604(4) 0.6124(3) 0.0659(17) Uani 1 1 d . . .
H27 H 0.0482 0.2938 0.6334 0.079 Uiso 1 1 calc R . .
C28 C 0.0665(3) 0.1646(4) 0.6142(3) 0.0685(18) Uani 1 1 d . . .
H28 H 0.0485 0.1352 0.6363 0.082 Uiso 1 1 calc R . .
C29 C 0.1161(3) 0.1577(4) 0.5551(3) 0.0635(16) Uani 1 1 d . . .
H29 H 0.1334 0.1228 0.5344 0.076 Uiso 1 1 calc R . .
C30 C 0.1178(3) 0.2534(4) 0.5514(3) 0.0619(16) Uani 1 1 d . . .
H30 H 0.1371 0.2813 0.5300 0.074 Uiso 1 1 calc R . .
C31 C -0.0603(3) 0.1142(4) 0.7390(3) 0.0570(15) Uani 1 1 d . . .
H31 H -0.0312 0.1421 0.7285 0.068 Uiso 1 1 calc R . .
C32 C -0.1074(2) 0.1698(4) 0.7401(3) 0.0550(15) Uani 1 1 d . . .
H32 H -0.1085 0.2336 0.7319 0.066 Uiso 1 1 calc R . .
C33 C -0.1533(2) 0.1310(3) 0.7534(2) 0.0464(13) Uani 1 1 d . . .
C34 C -0.1485(3) 0.0357(4) 0.7644(3) 0.0518(14) Uani 1 1 d . . .
H34 H -0.1789 0.0051 0.7719 0.062 Uiso 1 1 calc R . .
C35 C -0.0988(3) -0.0138(4) 0.7640(3) 0.0553(15) Uani 1 1 d . . .
H35 H -0.0962 -0.0776 0.7728 0.066 Uiso 1 1 calc R . .
C36 C -0.2048(3) 0.1870(4) 0.7569(2) 0.0484(13) Uani 1 1 d . . .
C37 C -0.2000(3) 0.2837(4) 0.7652(3) 0.0576(15) Uani 1 1 d . . .
H37 H -0.1638 0.3154 0.7689 0.069 Uiso 1 1 calc R . .
C38 C -0.2492(3) 0.3324(4) 0.7678(3) 0.0588(15) Uani 1 1 d . . .
C39 C -0.3018(3) 0.2814(4) 0.7621(3) 0.0608(16) Uani 1 1 d . . .
H39 H -0.3362 0.3121 0.7628 0.073 Uiso 1 1 calc R . .
C40 C -0.3033(2) 0.1854(4) 0.7554(3) 0.0497(13) Uani 1 1 d . . .
C41 C -0.2480(3) 0.4368(4) 0.7775(3) 0.0658(17) Uani 1 1 d . . .
C42 C -0.2336(3) 0.4969(5) 0.7427(4) 0.085(2) Uani 1 1 d . . .
H42 H -0.2192 0.4739 0.7158 0.101 Uiso 1 1 calc R . .
C43 C -0.2407(3) 0.5953(5) 0.7474(3) 0.080(2) Uani 1 1 d . . .
H43 H -0.2322 0.6365 0.7227 0.096 Uiso 1 1 calc R . .
C44 C -0.2598(3) 0.6291(4) 0.7879(3) 0.0709(18) Uani 1 1 d . . .
C45 C -0.2714(3) 0.5679(5) 0.8260(3) 0.084(2) Uani 1 1 d . . .
H45 H -0.2825 0.5912 0.8552 0.101 Uiso 1 1 calc R . .
C46 C -0.2663(4) 0.4714(4) 0.8199(4) 0.090(2) Uani 1 1 d . . .
H46 H -0.2751 0.4301 0.8444 0.108 Uiso 1 1 calc R . .
C47 C -0.2444(4) 0.8014(5) 0.7651(4) 0.115(3) Uani 1 1 d . . .
H47A H -0.2560 0.8649 0.7684 0.173 Uiso 1 1 calc R . .
H47B H -0.2592 0.7867 0.7218 0.173 Uiso 1 1 calc R . .
H47C H -0.1982 0.7945 0.7885 0.173 Uiso 1 1 calc R . .
C48 C -0.2763(4) 0.7346(5) 0.7914(4) 0.096(2) Uani 1 1 d . . .
H48 H -0.2608 0.7507 0.8355 0.116 Uiso 1 1 calc R . .
C49 C -0.3517(4) 0.7448(6) 0.7553(4) 0.144(4) Uani 1 1 d . . .
H49A H -0.3633 0.8083 0.7584 0.215 Uiso 1 1 calc R . .
H49B H -0.3704 0.7034 0.7734 0.215 Uiso 1 1 calc R . .
H49C H -0.3678 0.7289 0.7119 0.215 Uiso 1 1 calc R . .
C50 C -0.3581(2) 0.1291(4) 0.7510(2) 0.0476(13) Uani 1 1 d . . .
C51 C -0.4040(3) 0.1655(4) 0.7650(3) 0.0713(19) Uani 1 1 d . . .
H51 H -0.4006 0.2274 0.7782 0.086 Uiso 1 1 calc R . .
C52 C -0.4543(3) 0.1115(4) 0.7595(3) 0.0713(19) Uani 1 1 d . . .
H52 H -0.4832 0.1377 0.7710 0.086 Uiso 1 1 calc R . .
C53 C -0.4201(3) -0.0116(4) 0.7251(3) 0.0538(14) Uani 1 1 d . . .
H53 H -0.4256 -0.0730 0.7105 0.065 Uiso 1 1 calc R . .
C54 C -0.3674(3) 0.0365(3) 0.7310(3) 0.0507(14) Uani 1 1 d . . .
H54 H -0.3378 0.0074 0.7217 0.061 Uiso 1 1 calc R . .
C55 C 0.2205(3) -0.2844(4) 0.9106(3) 0.0580(15) Uani 1 1 d . . .
H55 H 0.2050 -0.2253 0.8939 0.070 Uiso 1 1 calc R . .
C56 C 0.2726(3) -0.3195(4) 0.9063(3) 0.0523(14) Uani 1 1 d . . .
H56 H 0.2915 -0.2842 0.8873 0.063 Uiso 1 1 calc R . .
C57 C 0.2968(3) -0.4074(4) 0.9303(3) 0.0531(14) Uani 1 1 d . . .
C58 C 0.2673(3) -0.4548(4) 0.9588(3) 0.0717(19) Uani 1 1 d . . .
H58 H 0.2822 -0.5137 0.9761 0.086 Uiso 1 1 calc R . .
C59 C 0.2155(3) -0.4150(4) 0.9618(3) 0.0697(18) Uani 1 1 d . . .
H59 H 0.1965 -0.4481 0.9817 0.084 Uiso 1 1 calc R . .
C60 C 0.3527(3) -0.4489(4) 0.9271(3) 0.0548(14) Uani 1 1 d . . .
C61 C 0.3998(3) -0.3916(4) 0.9265(2) 0.0516(14) Uani 1 1 d . . .
H61 H 0.3969 -0.3268 0.9288 0.062 Uiso 1 1 calc R . .
C62 C 0.4513(3) -0.4313(4) 0.9225(2) 0.0492(13) Uani 1 1 d . . .
C63 C 0.4535(3) -0.5292(4) 0.9216(2) 0.0531(14) Uani 1 1 d . . .
H63 H 0.4879 -0.5592 0.9202 0.064 Uiso 1 1 calc R . .
C64 C 0.4049(3) -0.5813(4) 0.9227(2) 0.0512(14) Uani 1 1 d . . .
C65 C 0.5011(3) -0.3724(4) 0.9185(2) 0.0519(14) Uani 1 1 d . . .
C66 C 0.4958(3) -0.2765(4) 0.9138(3) 0.077(2) Uani 1 1 d . . .
H66 H 0.4601 -0.2475 0.9132 0.093 Uiso 1 1 calc R . .
C67 C 0.5424(3) -0.2222(5) 0.9099(3) 0.086(2) Uani 1 1 d . . .
H67 H 0.5375 -0.1574 0.9074 0.104 Uiso 1 1 calc R . .
C68 C 0.5956(3) -0.2609(5) 0.9098(3) 0.079(2) Uani 1 1 d . B .
C69 C 0.6014(3) -0.3574(5) 0.9140(3) 0.079(2) Uani 1 1 d . . .
H69 H 0.6365 -0.3862 0.9134 0.095 Uiso 1 1 calc R . .
C70 C 0.5553(3) -0.4116(4) 0.9192(3) 0.0673(17) Uani 1 1 d . . .
H70 H 0.5609 -0.4763 0.9233 0.081 Uiso 1 1 calc R . .
C74 C 0.4051(3) -0.6866(4) 0.9205(3) 0.0511(13) Uani 1 1 d . . .
C75 C 0.3552(3) -0.7388(4) 0.9194(3) 0.0734(19) Uani 1 1 d . . .
H75 H 0.3211 -0.7085 0.9211 0.088 Uiso 1 1 calc R . .
C76 C 0.3554(3) -0.8346(4) 0.9158(3) 0.079(2) Uani 1 1 d . . .
H76 H 0.3216 -0.8677 0.9162 0.094 Uiso 1 1 calc R . .
C77 C 0.4498(3) -0.8327(4) 0.9130(3) 0.077(2) Uani 1 1 d . . .
H77 H 0.4832 -0.8640 0.9108 0.092 Uiso 1 1 calc R . .
C78 C 0.4527(3) -0.7360(4) 0.9176(3) 0.0699(18) Uani 1 1 d . . .
H78 H 0.4877 -0.7045 0.9187 0.084 Uiso 1 1 calc R . .
N1 N 0.4349(3) 0.5413(3) 0.2939(3) 0.0808(17) Uani 1 1 d . . .
N2 N 0.3873(3) 0.6072(4) 0.4549(3) 0.0825(17) Uani 1 1 d . . .
N3 N 0.4097(3) 0.8209(4) 0.6123(3) 0.0798(16) Uani 1 1 d . . .
N4 N 0.0504(3) -0.0439(3) 0.6959(3) 0.0847(17) Uani 1 1 d . . .
N5 N 0.0711(3) -0.1852(4) 0.8698(3) 0.0824(17) Uani 1 1 d . . .
N6 N 0.0960(3) -0.3883(4) 1.0336(3) 0.0883(18) Uani 1 1 d . . .
N7 N 0.2916(2) 0.6722(3) 0.5490(2) 0.0554(12) Uani 1 1 d . . .
N8 N 0.1368(2) 0.4542(3) 0.5685(2) 0.0509(11) Uani 1 1 d . . .
N9 N 0.0913(2) 0.1110(3) 0.5864(2) 0.0541(12) Uani 1 1 d . . .
N10 N -0.0538(2) 0.0230(3) 0.7520(2) 0.0499(11) Uani 1 1 d . . .
N11 N -0.25544(19) 0.1380(3) 0.75250(18) 0.0471(11) Uani 1 1 d . . .
N12 N -0.4644(2) 0.0233(3) 0.7387(2) 0.0526(12) Uani 1 1 d . . .
N13 N 0.1912(2) -0.3302(3) 0.9373(2) 0.0581(12) Uani 1 1 d . . .
N14 N 0.3544(2) -0.5425(3) 0.9252(2) 0.0537(12) Uani 1 1 d . . .
N15 N 0.4022(2) -0.8828(3) 0.9117(2) 0.0606(13) Uani 1 1 d . . .
C72 C 0.6474(4) -0.2029(6) 0.9050(4) 0.114(3) Uani 1 1 d D . .
H72 H 0.6538 -0.2297 0.8713 0.137 Uiso 1 1 calc R A 1
C71 C 0.6298(18) -0.0993(16) 0.890(2) 0.28(3) Uani 0.50 1 d PD B 1
H71A H 0.6645 -0.0674 0.8875 0.420 Uiso 0.50 1 calc PR B 1
H71B H 0.6229 -0.0714 0.9218 0.420 Uiso 0.50 1 calc PR B 1
H71C H 0.5909 -0.0942 0.8499 0.420 Uiso 0.50 1 calc PR B 1
C71' C 0.6247(14) -0.1097(12) 0.8751(13) 0.106(9) Uani 0.50 1 d PD B 2
H71D H 0.5879 -0.1176 0.8342 0.160 Uiso 0.50 1 calc PR B 2
H71E H 0.6590 -0.0791 0.8714 0.160 Uiso 0.50 1 calc PR B 2
H71F H 0.6126 -0.0721 0.9006 0.160 Uiso 0.50 1 calc PR B 2
C73 C 0.7104(4) -0.2047(7) 0.9633(5) 0.163(4) Uani 1 1 d . B .
H73A H 0.7412 -0.1671 0.9579 0.244 Uiso 1 1 calc R . .
H73B H 0.7259 -0.2681 0.9725 0.244 Uiso 1 1 calc R . .
H73C H 0.7052 -0.1801 0.9973 0.244 Uiso 1 1 calc R . .
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'
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
C3 Cu1 N1 137.3(2) 4_575 .
C3 Cu1 N12 108.1(2) 4_575 4_665
N1 Cu1 N12 114.49(19) . 4_665
C1 Cu2 N2 140.7(2) . .
C1 Cu2 N15 101.8(2) . 4
N2 Cu2 N15 117.1(2) . 4
C2 Cu3 N3 148.5(2) . .
C2 Cu3 N7 103.7(2) . .
N3 Cu3 N7 107.41(19) . .
C4 Cu4 N6 140.1(2) . 4
C4 Cu4 N9 100.98(19) . .
N6 Cu4 N9 118.7(2) 4 .
C5 Cu5 N4 131.3(2) . .
C5 Cu5 N10 107.5(2) . .
N4 Cu5 N10 120.9(2) . .
C6 Cu6 N5 148.0(2) . .
C6 Cu6 N13 104.8(2) . .
N5 Cu6 N13 106.89(19) . .
N1 C1 Cu2 179.3(6) . .
N2 C2 Cu3 178.3(5) . .
N3 C3 Cu1 173.9(5) . 4_576
N4 C4 Cu4 174.1(5) . .
N5 C5 Cu5 173.3(5) . .
N6 C6 Cu6 176.3(6) . .
N7 C7 C8 123.6(5) . .
N7 C7 H7 118.2 . .
C8 C7 H7 118.2 . .
C7 C8 C9 120.1(5) . .
C7 C8 H8 119.9 . .
C9 C8 H8 119.9 . .
C8 C9 C10 116.9(5) . .
C8 C9 C12 121.7(5) . .
C10 C9 C12 121.4(5) . .
C9 C10 C11 119.0(5) . .
C9 C10 H10 120.5 . .
C11 C10 H10 120.5 . .
N7 C11 C10 124.0(5) . .
N7 C11 H11 118.0 . .
C10 C11 H11 118.0 . .
N8 C12 C13 124.5(5) . .
N8 C12 C9 114.5(5) . .
C13 C12 C9 121.0(5) . .
C12 C13 C14 119.7(5) . .
C12 C13 H13 120.2 . .
C14 C13 H13 120.2 . .
C13 C14 C15 116.5(5) . .
C13 C14 C17 123.2(5) . .
C15 C14 C17 120.3(5) . .
C14 C15 C16 120.5(5) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
N8 C16 C15 122.9(5) . .
N8 C16 C26 117.1(4) . .
C15 C16 C26 120.0(4) . .
C18 C17 C22 117.2(5) . .
C18 C17 C14 121.6(5) . .
C22 C17 C14 121.2(5) . .
C19 C18 C17 120.6(6) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C18 C19 C20 121.6(6) . .
C18 C19 H19 119.2 . .
C20 C19 H19 119.2 . .
C21 C20 C19 116.7(6) . .
C21 C20 C24 120.0(7) . .
C19 C20 C24 123.2(7) . .
C22 C21 C20 122.6(6) . .
C22 C21 H21 118.7 . .
C20 C21 H21 118.7 . .
C21 C22 C17 121.3(6) . .
C21 C22 H22 119.3 . .
C17 C22 H22 119.4 . .
C24 C23 H23A 109.5 . .
C24 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C24 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C25 C24 C23 117.5(8) . .
C25 C24 C20 113.8(8) . .
C23 C24 C20 112.0(8) . .
C25 C24 H24 103.9 . .
C23 C24 H24 103.9 . .
C20 C24 H24 103.9 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C30 C26 C27 115.8(5) . .
C30 C26 C16 122.8(5) . .
C27 C26 C16 121.4(5) . .
C28 C27 C26 120.6(5) . .
C28 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
N9 C28 C27 124.0(5) . .
N9 C28 H28 118.0 . .
C27 C28 H28 118.0 . .
N9 C29 C30 124.5(5) . .
N9 C29 H29 117.8 . .
C30 C29 H29 117.8 . .
C29 C30 C26 120.0(5) . .
C29 C30 H30 120.0 . .
C26 C30 H30 120.0 . .
N10 C31 C32 124.0(5) . .
N10 C31 H31 118.0 . .
C32 C31 H31 118.0 . .
C31 C32 C33 120.2(5) . .
C31 C32 H32 119.9 . .
C33 C32 H32 119.9 . .
C34 C33 C32 116.0(5) . .
C34 C33 C36 120.7(5) . .
C32 C33 C36 123.3(5) . .
C35 C34 C33 119.8(5) . .
C35 C34 H34 120.1 . .
C33 C34 H34 120.1 . .
N10 C35 C34 124.7(5) . .
N10 C35 H35 117.6 . .
C34 C35 H35 117.6 . .
N11 C36 C37 122.3(5) . .
N11 C36 C33 115.7(4) . .
C37 C36 C33 122.0(5) . .
C38 C37 C36 119.7(5) . .
C38 C37 H37 120.2 . .
C36 C37 H37 120.2 . .
C37 C38 C39 117.5(5) . .
C37 C38 C41 123.5(5) . .
C39 C38 C41 118.9(5) . .
C40 C39 C38 120.3(5) . .
C40 C39 H39 119.8 . .
C38 C39 H39 119.8 . .
N11 C40 C39 122.1(5) . .
N11 C40 C50 116.6(4) . .
C39 C40 C50 121.3(5) . .
C42 C41 C46 120.0(6) . .
C42 C41 C38 121.2(7) . .
C46 C41 C38 118.6(6) . .
C41 C42 C43 119.7(7) . .
C41 C42 H42 120.1 . .
C43 C42 H42 120.1 . .
C44 C43 C42 120.2(7) . .
C44 C43 H43 119.9 . .
C42 C43 H43 119.9 . .
C43 C44 C45 120.2(6) . .
C43 C44 C48 124.1(6) . .
C45 C44 C48 115.5(7) . .
C44 C45 C46 119.4(7) . .
C44 C45 H45 120.3 . .
C46 C45 H45 120.3 . .
C41 C46 C45 120.3(7) . .
C41 C46 H46 119.9 . .
C45 C46 H46 119.9 . .
C48 C47 H47A 109.5 . .
C48 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C48 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C47 C48 C49 111.2(7) . .
C47 C48 C44 112.9(6) . .
C49 C48 C44 107.7(6) . .
C47 C48 H48 108.3 . .
C49 C48 H48 108.3 . .
C44 C48 H48 108.3 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C51 C50 C54 115.8(5) . .
C51 C50 C40 122.5(5) . .
C54 C50 C40 121.7(5) . .
C52 C51 C50 120.7(5) . .
C52 C51 H51 119.7 . .
C50 C51 H51 119.7 . .
N12 C52 C51 123.8(5) . .
N12 C52 H52 118.1 . .
C51 C52 H52 118.1 . .
N12 C53 C54 124.5(5) . .
N12 C53 H53 117.7 . .
C54 C53 H53 117.7 . .
C53 C54 C50 119.8(5) . .
C53 C54 H54 120.1 . .
C50 C54 H54 120.1 . .
N13 C55 C56 123.5(5) . .
N13 C55 H55 118.2 . .
C56 C55 H55 118.2 . .
C55 C56 C57 120.0(5) . .
C55 C56 H56 120.0 . .
C57 C56 H56 120.0 . .
C58 C57 C56 116.8(5) . .
C58 C57 C60 120.8(5) . .
C56 C57 C60 122.4(5) . .
C57 C58 C59 120.2(6) . .
C57 C58 H58 119.9 . .
C59 C58 H58 119.9 . .
N13 C59 C58 122.8(5) . .
N13 C59 H59 118.6 . .
C58 C59 H59 118.6 . .
N14 C60 C61 123.5(5) . .
N14 C60 C57 116.2(5) . .
C61 C60 C57 120.2(5) . .
C60 C61 C62 119.6(5) . .
C60 C61 H61 120.2 . .
C62 C61 H61 120.2 . .
C61 C62 C63 116.8(5) . .
C61 C62 C65 121.4(5) . .
C63 C62 C65 121.8(5) . .
C64 C63 C62 120.0(5) . .
C64 C63 H63 120.0 . .
C62 C63 H63 120.0 . .
N14 C64 C63 123.0(5) . .
N14 C64 C74 115.6(5) . .
C63 C64 C74 121.4(5) . .
C66 C65 C70 116.7(6) . .
C66 C65 C62 121.7(5) . .
C70 C65 C62 121.6(5) . .
C65 C66 C67 121.2(6) . .
C65 C66 H66 119.4 . .
C67 C66 H66 119.4 . .
C68 C67 C66 122.2(7) . .
C68 C67 H67 118.9 . .
C66 C67 H67 118.9 . .
C67 C68 C69 117.3(6) . .
C67 C68 C72 123.3(7) . .
C69 C68 C72 119.4(7) . .
C68 C69 C70 120.5(6) . .
C68 C69 H69 119.7 . .
C70 C69 H69 119.7 . .
C65 C70 C69 122.1(6) . .
C65 C70 H70 119.0 . .
C69 C70 H70 119.0 . .
C78 C74 C75 116.0(5) . .
C78 C74 C64 122.6(5) . .
C75 C74 C64 121.4(5) . .
C76 C75 C74 120.6(5) . .
C76 C75 H75 119.7 . .
C74 C75 H75 119.7 . .
N15 C76 C75 122.9(6) . .
N15 C76 H76 118.6 . .
C75 C76 H76 118.6 . .
N15 C77 C78 123.5(6) . .
N15 C77 H77 118.3 . .
C78 C77 H77 118.3 . .
C74 C78 C77 120.9(6) . .
C74 C78 H78 119.6 . .
C77 C78 H78 119.6 . .
C1 N1 Cu1 178.1(5) . .
C2 N2 Cu2 176.7(6) . .
C3 N3 Cu3 172.5(5) . .
C4 N4 Cu5 175.3(5) . .
C5 N5 Cu6 176.6(5) . .
C6 N6 Cu4 178.0(6) . 4_556
C11 N7 C7 116.4(5) . .
C11 N7 Cu3 121.4(4) . .
C7 N7 Cu3 122.0(4) . .
C12 N8 C16 115.9(4) . .
C28 N9 C29 115.1(5) . .
C28 N9 Cu4 118.4(4) . .
C29 N9 Cu4 126.5(4) . .
C31 N10 C35 115.1(4) . .
C31 N10 Cu5 122.8(4) . .
C35 N10 Cu5 122.0(4) . .
C36 N11 C40 118.0(4) . .
C52 N12 C53 115.4(5) . .
C52 N12 Cu1 123.1(4) . 4_466
C53 N12 Cu1 121.5(4) . 4_466
C55 N13 C59 116.7(5) . .
C55 N13 Cu6 121.2(4) . .
C59 N13 Cu6 122.0(4) . .
C60 N14 C64 117.0(5) . .
C77 N15 C76 116.1(5) . .
C77 N15 Cu2 119.1(4) . 4_556
C76 N15 Cu2 124.7(4) . 4_556
C73 C72 C71' 116.3(14) . .
C73 C72 C68 112.8(7) . .
C71' C72 C68 114.2(11) . .
C73 C72 C71 106.2(17) . .
C71' C72 C71 13(3) . .
C68 C72 C71 114.1(16) . .
C73 C72 H72 107.8 . .
C71' C72 H72 96.1 . .
C68 C72 H72 107.8 . .
C71 C72 H72 107.8 . .
C72 C71 H71A 109.5 . .
C72 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C72 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C72 C71' H71D 109.5 . .
C72 C71' H71E 109.5 . .
H71D C71' H71E 109.5 . .
C72 C71' H71F 109.5 . .
H71D C71' H71F 109.5 . .
H71E C71' H71F 109.5 . .
C72 C73 H73A 109.5 . .
C72 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C72 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 C3 1.883(5) 4_575
Cu1 N1 1.938(7) .
Cu1 N12 2.069(4) 4_665
Cu2 C1 1.881(5) .
Cu2 N2 1.935(6) .
Cu2 N15 2.095(5) 4
Cu3 C2 1.867(5) .
Cu3 N3 1.909(6) .
Cu3 N7 2.103(4) .
Cu4 C4 1.886(5) .
Cu4 N6 1.925(7) 4
Cu4 N9 2.082(4) .
Cu5 C5 1.875(5) .
Cu5 N4 1.941(7) .
Cu5 N10 2.051(4) .
Cu6 C6 1.870(5) .
Cu6 N5 1.920(7) .
Cu6 N13 2.109(4) .
C1 N1 1.126(7) .
C2 N2 1.115(7) .
C3 N3 1.148(7) .
C3 Cu1 1.883(5) 4_576
C4 N4 1.124(7) .
C5 N5 1.147(7) .
C6 N6 1.110(7) .
C7 N7 1.330(7) .
C7 C8 1.370(7) .
C7 H7 0.9300 .
C8 C9 1.374(7) .
C8 H8 0.9300 .
C9 C10 1.384(7) .
C9 C12 1.499(7) .
C10 C11 1.384(7) .
C10 H10 0.9300 .
C11 N7 1.322(6) .
C11 H11 0.9300 .
C12 N8 1.334(6) .
C12 C13 1.382(7) .
C13 C14 1.384(7) .
C13 H13 0.9300 .
C14 C15 1.386(7) .
C14 C17 1.491(7) .
C15 C16 1.388(7) .
C15 H15 0.9300 .
C16 N8 1.349(6) .
C16 C26 1.485(7) .
C17 C18 1.385(7) .
C17 C22 1.396(7) .
C18 C19 1.380(8) .
C18 H18 0.9300 .
C19 C20 1.396(9) .
C19 H19 0.9300 .
C20 C21 1.365(8) .
C20 C24 1.541(9) .
C21 C22 1.353(7) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.474(12) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 C25 1.450(11) .
C24 H24 0.9800 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C30 1.375(7) .
C26 C27 1.386(7) .
C27 C28 1.367(7) .
C27 H27 0.9300 .
C28 N9 1.330(7) .
C28 H28 0.9300 .
C29 N9 1.342(6) .
C29 C30 1.369(7) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 N10 1.330(6) .
C31 C32 1.375(7) .
C31 H31 0.9300 .
C32 C33 1.385(7) .
C32 H32 0.9300 .
C33 C34 1.378(7) .
C33 C36 1.488(7) .
C34 C35 1.372(7) .
C34 H34 0.9300 .
C35 N10 1.334(6) .
C35 H35 0.9300 .
C36 N11 1.342(6) .
C36 C37 1.392(7) .
C37 C38 1.379(7) .
C37 H37 0.9300 .
C38 C39 1.385(7) .
C38 C41 1.505(8) .
C39 C40 1.377(7) .
C39 H39 0.9300 .
C40 N11 1.346(6) .
C40 C50 1.482(7) .
C41 C42 1.358(9) .
C41 C46 1.387(9) .
C42 C43 1.426(9) .
C42 H42 0.9300 .
C43 C44 1.352(8) .
C43 H43 0.9300 .
C44 C45 1.394(9) .
C44 C48 1.568(8) .
C45 C46 1.397(8) .
C45 H45 0.9300 .
C46 H46 0.9300 .
C47 C48 1.532(10) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 C49 1.563(10) .
C48 H48 0.9800 .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 C51 1.382(7) .
C50 C54 1.387(7) .
C51 C52 1.365(7) .
C51 H51 0.9300 .
C52 N12 1.333(7) .
C52 H52 0.9300 .
C53 N12 1.336(6) .
C53 C54 1.365(7) .
C53 H53 0.9300 .
C54 H54 0.9300 .
C55 N13 1.327(6) .
C55 C56 1.375(7) .
C55 H55 0.9300 .
C56 C57 1.385(7) .
C56 H56 0.9300 .
C57 C58 1.375(8) .
C57 C60 1.480(7) .
C58 C59 1.381(8) .
C58 H58 0.9300 .
C59 N13 1.347(7) .
C59 H59 0.9300 .
C60 N14 1.337(6) .
C60 C61 1.384(7) .
C61 C62 1.385(7) .
C61 H61 0.9300 .
C62 C63 1.398(7) .
C62 C65 1.484(7) .
C63 C64 1.378(7) .
C63 H63 0.9300 .
C64 N14 1.340(6) .
C64 C74 1.504(7) .
C65 C66 1.373(7) .
C65 C70 1.386(7) .
C66 C67 1.385(8) .
C66 H66 0.9300 .
C67 C68 1.370(9) .
C67 H67 0.9300 .
C68 C69 1.382(9) .
C68 C72 1.526(9) .
C69 C70 1.388(8) .
C69 H69 0.9300 .
C70 H70 0.9300 .
C74 C78 1.355(7) .
C74 C75 1.380(8) .
C75 C76 1.369(8) .
C75 H75 0.9300 .
C76 N15 1.344(7) .
C76 H76 0.9300 .
C77 N15 1.317(7) .
C77 C78 1.381(8) .
C77 H77 0.9300 .
C78 H78 0.9300 .
N6 Cu4 1.925(7) 4_556
N12 Cu1 2.069(4) 4_466
N15 Cu2 2.095(5) 4_556
C72 C73 1.477(11) .
C72 C71' 1.485(15) .
C72 C71 1.531(18) .
C72 H72 0.9800 .
C71 H71A 0.9600 .
C71 H71B 0.9600 .
C71 H71C 0.9600 .
C71' H71D 0.9600 .
C71' H71E 0.9600 .
C71' H71F 0.9600 .
C73 H73A 0.9600 .
C73 H73B 0.9600 .
C73 H73C 0.9600 .
