#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:58:58 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179549 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/18/4501887.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_4501887
loop_
_publ_author_name
'Tian, Li'
'Zhang, Zhen-Jie'
'Yu, Ao'
'Shi, Wei'
'Chen, Zhi'
'Cheng, Peng'
_publ_section_title
;
 A New Type of Entanglement Involving Ribbons of Rings and Two Different
 Kinds of 2D (4,4) Networks (2D + 2D + 1D) Polycatenated in a 3D
 Supramolecular Architecture
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3847
_journal_paper_doi               10.1021/cg100635r
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C132 H182 Cu9 N72 O64 S6'
_chemical_formula_weight         4565.82
_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                 90.608(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1963(2)
_cell_length_b                   23.3619(5)
_cell_length_c                   40.0346(11)
_cell_measurement_reflns_used    10275
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.2468
_cell_measurement_theta_min      2.4950
_cell_volume                     9535.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            27249
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    1.152
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86783
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4677
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.367
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1358
_refine_ls_number_reflns         16215
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0607
_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)+(0.0905P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1655
_reflns_number_gt                10075
_reflns_number_total             16215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100635r_si_003.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4501887
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 0.05027(6) 0.15737(3) 0.372872(17) 0.01815(17) Uani 1 1 d . . .
Cu2 Cu 0.30281(6) -0.15405(3) 0.139852(16) 0.01806(17) Uani 1 1 d . . .
Cu3 Cu 0.34208(7) 0.36390(4) 0.62609(2) 0.0443(3) Uani 1 1 d . . .
Cu4 Cu 0.37851(6) 0.23294(3) 0.269665(17) 0.01735(17) Uani 1 1 d . . .
Cu5 Cu 1.0000 0.5000 0.0000 0.0290(3) Uani 1 2 d S . .
C1 C 0.5451(9) 0.4371(4) 0.6601(2) 0.072(3) Uani 1 1 d . . .
H1 H 0.5387 0.4665 0.6445 0.086 Uiso 1 1 calc R . .
C2 C 0.5127(10) 0.3633(5) 0.6867(3) 0.093(3) Uani 1 1 d . . .
H2 H 0.4794 0.3276 0.6926 0.111 Uiso 1 1 calc R . .
C3 C 0.7026(9) 0.4838(5) 0.7000(3) 0.098(3) Uani 1 1 d . . .
H3A H 0.7054 0.4813 0.7242 0.117 Uiso 1 1 calc R . .
H3B H 0.6668 0.5210 0.6940 0.117 Uiso 1 1 calc R . .
C4 C 0.8417(11) 0.4789(5) 0.6866(3) 0.114(3) Uani 1 1 d U . .
H4A H 0.8388 0.4748 0.6625 0.137 Uiso 1 1 calc R . .
H4B H 0.8910 0.5132 0.6920 0.137 Uiso 1 1 calc R . .
C5 C 0.9036(10) 0.4307(5) 0.7010(3) 0.114(3) Uani 1 1 d U . .
H5A H 0.8572 0.3956 0.6958 0.137 Uiso 1 1 calc R . .
H5B H 0.9126 0.4345 0.7251 0.137 Uiso 1 1 calc R . .
C6 C 1.2213(14) 0.4679(7) 0.6656(4) 0.057(4) Uani 0.50 1 d PU . .
H6 H 1.2907 0.4919 0.6603 0.069 Uiso 0.50 1 calc PR . .
C7 C 1.0956(9) 0.3973(5) 0.6608(2) 0.082(3) Uani 1 1 d U . .
H7 H 1.0485 0.3675 0.6509 0.098 Uiso 1 1 calc R . .
C8 C 0.5533(6) -0.2271(3) -0.08078(16) 0.0417(18) Uani 1 1 d . . .
H8 H 0.6314 -0.2474 -0.0826 0.050 Uiso 1 1 calc R . .
C9 C 0.4107(6) -0.1642(3) -0.08696(15) 0.0316(15) Uani 1 1 d . . .
H9 H 0.3655 -0.1315 -0.0937 0.038 Uiso 1 1 calc R . .
C10 C 0.2336(5) -0.2066(3) -0.05088(14) 0.0311(15) Uani 1 1 d . . .
H10A H 0.1858 -0.2389 -0.0601 0.037 Uiso 1 1 calc R . .
H10B H 0.1844 -0.1721 -0.0561 0.037 Uiso 1 1 calc R . .
C11 C 0.2443(6) -0.2132(3) -0.01317(15) 0.0300(15) Uani 1 1 d . . .
H11A H 0.1570 -0.2157 -0.0039 0.036 Uiso 1 1 calc R . .
H11B H 0.2901 -0.2485 -0.0079 0.036 Uiso 1 1 calc R . .
C12 C 0.3163(6) -0.1637(3) 0.00273(15) 0.0359(16) Uani 1 1 d . . .
H12A H 0.3993 -0.1579 -0.0084 0.043 Uiso 1 1 calc R . .
H12B H 0.2648 -0.1290 0.0003 0.043 Uiso 1 1 calc R . .
C13 C 0.2806(5) -0.1529(3) 0.06466(15) 0.0291(15) Uani 1 1 d . . .
H13 H 0.2147 -0.1254 0.0638 0.035 Uiso 1 1 calc R . .
C14 C 0.4197(5) -0.2139(3) 0.08061(14) 0.0251(14) Uani 1 1 d . . .
H14 H 0.4701 -0.2370 0.0946 0.030 Uiso 1 1 calc R . .
C15 C 0.3865(6) -0.1063(3) 0.20637(18) 0.0439(19) Uani 1 1 d . . .
H15 H 0.4682 -0.0963 0.1981 0.053 Uiso 1 1 calc R . .
C16 C 0.1969(5) -0.1395(3) 0.20946(14) 0.0242(14) Uani 1 1 d . . .
H16 H 0.1173 -0.1571 0.2045 0.029 Uiso 1 1 calc R . .
C17 C 0.1507(6) -0.1134(3) 0.26958(14) 0.0282(14) Uani 1 1 d . . .
H17A H 0.2031 -0.1261 0.2885 0.034 Uiso 1 1 calc R . .
H17B H 0.0746 -0.1382 0.2678 0.034 Uiso 1 1 calc R . .
C18 C 0.1059(5) -0.0523(3) 0.27544(15) 0.0282(14) Uani 1 1 d . . .
H18A H 0.1815 -0.0272 0.2763 0.034 Uiso 1 1 calc R . .
H18B H 0.0499 -0.0401 0.2570 0.034 Uiso 1 1 calc R . .
C19 C 0.0316(6) -0.0480(3) 0.30775(16) 0.0337(16) Uani 1 1 d . . .
H19A H -0.0510 -0.0683 0.3055 0.040 Uiso 1 1 calc R . .
H19B H 0.0821 -0.0660 0.3255 0.040 Uiso 1 1 calc R . .
C20 C -0.0683(5) 0.0946(3) 0.31400(15) 0.0287(15) Uani 1 1 d . . .
H20 H -0.1163 0.1266 0.3076 0.034 Uiso 1 1 calc R . .
C21 C 0.0640(5) 0.0421(3) 0.34013(15) 0.0235(14) Uani 1 1 d . . .
H21 H 0.1271 0.0284 0.3551 0.028 Uiso 1 1 calc R . .
C22 C -0.0285(6) 0.2367(3) 0.42999(18) 0.051(2) Uani 1 1 d . . .
H22 H -0.1123 0.2211 0.4307 0.062 Uiso 1 1 calc R . .
C23 C 0.1646(6) 0.2519(3) 0.41421(19) 0.0451(19) Uani 1 1 d . . .
H23 H 0.2438 0.2522 0.4029 0.054 Uiso 1 1 calc R . .
C24 C 0.2121(10) 0.3339(5) 0.4523(3) 0.108(4) Uani 1 1 d U . .
H24A H 0.2985 0.3318 0.4425 0.130 Uiso 1 1 calc R . .
H24B H 0.1714 0.3689 0.4443 0.130 Uiso 1 1 calc R . .
C25 C 0.2266(9) 0.3380(5) 0.4833(2) 0.095(3) Uani 1 1 d U . .
H25A H 0.3077 0.3586 0.4876 0.113 Uiso 1 1 calc R . .
H25B H 0.2378 0.2997 0.4922 0.113 Uiso 1 1 calc R . .
C26 C 0.1125(8) 0.3688(5) 0.5041(2) 0.078(3) Uani 1 1 d . . .
H26A H 0.1149 0.4098 0.5004 0.094 Uiso 1 1 calc R . .
H26B H 0.0274 0.3546 0.4969 0.094 Uiso 1 1 calc R . .
C27 C 0.1263(8) 0.3121(4) 0.5834(2) 0.070(3) Uani 1 1 d . . .
H27 H 0.1024 0.2859 0.5997 0.084 Uiso 1 1 calc R . .
C28 C 0.2117(7) 0.3821(4) 0.5612(2) 0.057(2) Uani 1 1 d . . .
H28 H 0.2606 0.4149 0.5569 0.068 Uiso 1 1 calc R . .
C29 C 1.0167(5) -0.1347(2) 0.14039(14) 0.0198(13) Uani 1 1 d . . .
C30 C 0.9031(5) -0.1004(2) 0.12555(14) 0.0193(13) Uani 1 1 d . . .
C31 C 0.9286(5) -0.0541(2) 0.10523(15) 0.0248(14) Uani 1 1 d . . .
H31 H 1.0144 -0.0443 0.1001 0.030 Uiso 1 1 calc R . .
C32 C 0.8248(5) -0.0227(3) 0.09266(15) 0.0270(14) Uani 1 1 d . . .
C33 C 0.6952(5) -0.0369(2) 0.10052(14) 0.0244(14) Uani 1 1 d . . .
H33 H 0.6262 -0.0153 0.0918 0.029 Uiso 1 1 calc R . .
C34 C 0.6697(5) -0.0830(2) 0.12125(14) 0.0231(13) Uani 1 1 d . . .
C35 C 0.7749(5) -0.1152(2) 0.13357(14) 0.0196(13) Uani 1 1 d . . .
H35 H 0.7594 -0.1467 0.1472 0.024 Uiso 1 1 calc R . .
C36 C 0.5304(5) -0.0978(3) 0.12942(14) 0.0208(13) Uani 1 1 d . . .
C37 C -0.1751(5) 0.1128(2) 0.39474(14) 0.0192(13) Uani 1 1 d . . .
C38 C -0.3148(5) 0.0921(2) 0.39554(13) 0.0165(12) Uani 1 1 d . . .
C39 C -0.3385(5) 0.0353(2) 0.40460(14) 0.0232(13) Uani 1 1 d . A .
H39 H -0.2687 0.0115 0.4103 0.028 Uiso 1 1 calc R . .
C40 C -0.4645(5) 0.0145(3) 0.40506(16) 0.0294(15) Uani 1 1 d . . .
C41 C -0.5689(5) 0.0497(2) 0.39768(14) 0.0231(14) Uani 1 1 d . A .
H41 H -0.6540 0.0357 0.3991 0.028 Uiso 1 1 calc R . .
C42 C -0.5477(5) 0.1061(2) 0.38810(13) 0.0172(12) Uani 1 1 d . . .
C43 C -0.4186(5) 0.1267(2) 0.38682(13) 0.0180(12) Uani 1 1 d . A .
H43 H -0.4031 0.1641 0.3800 0.022 Uiso 1 1 calc R . .
C44 C -0.6608(5) 0.1464(3) 0.37970(13) 0.0197(13) Uani 1 1 d . A .
C45 C 0.2977(6) 0.1102(3) 0.27873(19) 0.0414(18) Uani 1 1 d . . .
H45 H 0.2176 0.1174 0.2683 0.050 Uiso 1 1 calc R . .
C46 C 0.4829(5) 0.1235(2) 0.29877(14) 0.0219(13) Uani 1 1 d . . .
H46 H 0.5622 0.1394 0.3057 0.026 Uiso 1 1 calc R . .
C47 C 0.5235(5) 0.0221(2) 0.31661(15) 0.0264(14) Uani 1 1 d . . .
H47A H 0.4693 0.0010 0.3321 0.032 Uiso 1 1 calc R . .
H47B H 0.5986 0.0368 0.3289 0.032 Uiso 1 1 calc R . .
C48 C 0.5707(6) -0.0182(2) 0.28954(15) 0.0276(14) Uani 1 1 d . . .
H48A H 0.4964 -0.0302 0.2759 0.033 Uiso 1 1 calc R . .
H48B H 0.6314 0.0020 0.2752 0.033 Uiso 1 1 calc R . .
C49 C 0.6368(6) -0.0697(3) 0.30375(15) 0.0298(15) Uani 1 1 d . . .
H49A H 0.7190 -0.0584 0.3143 0.036 Uiso 1 1 calc R . .
H49B H 0.5817 -0.0865 0.3207 0.036 Uiso 1 1 calc R . .
C50 C 0.6061(5) -0.1632(2) 0.27342(15) 0.0233(13) Uani 1 1 d . . .
H50 H 0.5443 -0.1793 0.2875 0.028 Uiso 1 1 calc R . .
C51 C 0.7391(5) -0.1480(3) 0.23427(15) 0.0269(14) Uani 1 1 d . . .
H51 H 0.7881 -0.1539 0.2151 0.032 Uiso 1 1 calc R . .
C52 C 0.1523(5) 0.2212(2) 0.23769(14) 0.0186(13) Uani 1 1 d . . .
C53 C 0.0157(5) 0.2314(2) 0.22581(13) 0.0173(12) Uani 1 1 d . . .
C54 C -0.0034(5) 0.2484(2) 0.19347(14) 0.0228(14) Uani 1 1 d . . .
H54 H 0.0673 0.2524 0.1792 0.027 Uiso 1 1 calc R . .
C55 C -0.1299(5) 0.2595(3) 0.18241(14) 0.0253(14) Uani 1 1 d . . .
C56 C -0.2377(5) 0.2514(3) 0.20365(14) 0.0241(14) Uani 1 1 d . . .
H56 H -0.3223 0.2578 0.1956 0.029 Uiso 1 1 calc R . .
C57 C -0.2190(5) 0.2343(2) 0.23596(13) 0.0165(12) Uani 1 1 d . . .
C58 C -0.0913(4) 0.2251(2) 0.24739(13) 0.0172(12) Uani 1 1 d . . .
H58 H -0.0767 0.2147 0.2695 0.021 Uiso 1 1 calc R . .
C59 C -0.3349(5) 0.2260(2) 0.25961(14) 0.0190(12) Uani 1 1 d . . .
C60 C 0.8278(6) 0.5798(3) 0.04197(16) 0.0352(16) Uani 1 1 d . . .
H60 H 0.8603 0.5647 0.0619 0.042 Uiso 1 1 calc R . .
C61 C 0.7942(6) 0.5907(3) -0.00876(16) 0.0341(16) Uani 1 1 d . . .
H61 H 0.7933 0.5871 -0.0319 0.041 Uiso 1 1 calc R . .
C62 C 0.6406(6) 0.6752(3) -0.00385(19) 0.0442(19) Uani 1 1 d . . .
H62A H 0.6698 0.6890 -0.0254 0.053 Uiso 1 1 calc R . .
H62B H 0.6427 0.7072 0.0116 0.053 Uiso 1 1 calc R . .
C63 C 0.5029(6) 0.6539(4) -0.00718(17) 0.048(2) Uani 1 1 d . . .
H63A H 0.4476 0.6858 -0.0138 0.057 Uiso 1 1 calc R . .
H63B H 0.4999 0.6261 -0.0252 0.057 Uiso 1 1 calc R . .
C64 C 0.4456(6) 0.6272(3) 0.02283(16) 0.0383(17) Uani 1 1 d . . .
H64A H 0.4969 0.5938 0.0290 0.046 Uiso 1 1 calc R . .
H64B H 0.4499 0.6542 0.0412 0.046 Uiso 1 1 calc R . .
C65 C 0.2577(6) 0.5595(3) 0.01128(17) 0.0402(17) Uani 1 1 d . . .
H65 H 0.3045 0.5253 0.0116 0.048 Uiso 1 1 calc R . .
C66 C 0.1123(7) 0.6202(3) 0.0086(3) 0.078(3) Uani 1 1 d . . .
H66 H 0.0299 0.6367 0.0059 0.093 Uiso 1 1 calc R . .
C6' C 1.2271(16) 0.4182(9) 0.6877(5) 0.074(5) Uani 0.50 1 d PU . .
H6' H 1.3057 0.4116 0.6990 0.089 Uiso 0.50 1 calc PR . .
N1 N 0.4832(5) 0.3891(3) 0.65778(14) 0.0390(14) Uani 1 1 d . . .
N2 N 0.5957(7) 0.3936(4) 0.7068(2) 0.086(2) Uani 1 1 d . . .
N3 N 0.6170(6) 0.4390(4) 0.68676(16) 0.066(2) Uani 1 1 d . . .
N4 N 1.0426(6) 0.4338(4) 0.68286(18) 0.068(2) Uani 1 1 d U . .
N5 N 1.1201(13) 0.4842(6) 0.6834(3) 0.060(4) Uani 0.50 1 d PU . .
N6 N 1.2133(5) 0.4068(3) 0.65474(17) 0.0598(19) Uani 1 1 d U . .
N7 N 0.2091(5) 0.3544(3) 0.59019(16) 0.0436(15) Uani 1 1 d . . .
N8 N 0.1344(6) 0.3562(3) 0.53946(15) 0.0552(18) Uani 1 1 d . . .
N9 N 0.0806(6) 0.3089(3) 0.55359(19) 0.069(2) Uani 1 1 d . . .
N10 N 0.1350(5) 0.2857(3) 0.43952(17) 0.063(2) Uani 1 1 d . . .
N11 N 0.0090(5) 0.2775(3) 0.44993(17) 0.067(2) Uani 1 1 d . . .
N12 N 0.0651(4) 0.2180(2) 0.40755(12) 0.0250(12) Uani 1 1 d . . .
N13 N 0.0193(4) 0.0955(2) 0.33929(12) 0.0206(11) Uani 1 1 d . . .
N14 N 0.0059(4) 0.0113(2) 0.31666(12) 0.0271(12) Uani 1 1 d . . .
N15 N -0.0809(4) 0.0447(2) 0.29911(13) 0.0309(13) Uani 1 1 d . . .
N16 N 0.2285(4) -0.1183(2) 0.23897(11) 0.0234(11) Uani 1 1 d . . .
N17 N 0.3511(5) -0.0960(3) 0.23758(13) 0.0397(15) Uani 1 1 d . . .
N18 N 0.2937(4) -0.1326(2) 0.18773(11) 0.0195(11) Uani 1 1 d . . .
N19 N 0.3291(4) -0.1754(2) 0.09218(11) 0.0199(11) Uani 1 1 d . . .
N20 N 0.3397(5) -0.1754(2) 0.03816(12) 0.0289(12) Uani 1 1 d . . .
N21 N 0.4285(5) -0.2149(2) 0.04754(13) 0.0321(13) Uani 1 1 d . . .
N22 N 0.3640(5) -0.2032(2) -0.06665(12) 0.0314(13) Uani 1 1 d . . .
N23 N 0.4522(5) -0.2451(2) -0.06191(13) 0.0416(15) Uani 1 1 d . . .
N24 N 0.5306(5) -0.1775(2) -0.09658(13) 0.0344(13) Uani 1 1 d . . .
N25 N 0.3886(4) 0.15141(19) 0.28337(11) 0.0188(10) Uani 1 1 d . . .
N26 N 0.3295(5) 0.0596(2) 0.28989(16) 0.0453(16) Uani 1 1 d . . .
N27 N 0.4490(4) 0.06941(19) 0.30306(11) 0.0212(11) Uani 1 1 d . . .
N28 N 0.6629(4) -0.1128(2) 0.27753(12) 0.0243(11) Uani 1 1 d . . .
N29 N 0.7480(4) -0.1025(2) 0.25205(13) 0.0299(12) Uani 1 1 d . . .
N30 N 0.6519(4) -0.1869(2) 0.24585(11) 0.0202(11) Uani 1 1 d . . .
N31 N 0.8584(4) 0.5571(2) 0.01186(12) 0.0278(12) Uani 1 1 d . . .
N32 N 0.7499(5) 0.6239(2) 0.04114(13) 0.0386(14) Uani 1 1 d . . .
N33 N 0.7304(4) 0.6308(2) 0.00806(13) 0.0309(13) Uani 1 1 d . . .
N34 N 0.3097(5) 0.6102(2) 0.01729(14) 0.0374(14) Uani 1 1 d . . .
N35 N 0.2165(6) 0.6500(3) 0.0162(2) 0.073(2) Uani 1 1 d . . .
N36 N 0.1334(4) 0.5634(2) 0.00493(13) 0.0308(12) Uani 1 1 d . . .
N5' N 1.1230(13) 0.4392(8) 0.7030(4) 0.073(4) Uani 0.50 1 d PU . .
O1 O 1.1279(3) -0.12309(18) 0.12821(9) 0.0263(10) Uani 1 1 d . . .
O2 O 0.9887(3) -0.16937(17) 0.16279(10) 0.0280(10) Uani 1 1 d . . .
O3 O 0.4432(3) -0.06183(17) 0.12413(11) 0.0327(11) Uani 1 1 d . . .
O4 O 0.5056(3) -0.14711(16) 0.14192(9) 0.0201(9) Uani 1 1 d . . .
O5 O 0.7327(7) 0.0599(4) 0.0549(2) 0.031(2) Uani 0.50 1 d PDU . .
O6 O 0.9349(9) 0.0753(5) 0.0827(2) 0.062(3) Uani 0.50 1 d PDU . .
O7 O 0.9281(9) 0.0120(4) 0.0362(2) 0.067(3) Uani 0.50 1 d PDU . .
O8 O 0.2909(3) -0.24634(16) 0.15020(9) 0.0248(9) Uani 1 1 d . . .
H8A H 0.2389 -0.2662 0.1384 0.030 Uiso 1 1 d R . .
H8B H 0.2938 -0.2561 0.1705 0.030 Uiso 1 1 d R . .
O9 O -0.1501(3) 0.15991(16) 0.37926(9) 0.0208(9) Uani 1 1 d . . .
O10 O -0.0889(3) 0.08422(17) 0.40885(10) 0.0276(10) Uani 1 1 d . . .
O11 O -0.6336(3) 0.19643(16) 0.37375(10) 0.0241(9) Uani 1 1 d . . .
O12 O -0.7740(3) 0.12324(16) 0.37929(10) 0.0240(9) Uani 1 1 d . . .
O13 O -0.6130(4) -0.0636(2) 0.42974(12) 0.0466(13) Uani 1 1 d . . .
O14 O -0.3777(5) -0.0833(2) 0.42416(14) 0.0618(15) Uani 1 1 d . . .
O16 O 0.0433(3) 0.21730(16) 0.33039(9) 0.0265(9) Uani 1 1 d . . .
H16A H 0.0907 0.2047 0.3147 0.032 Uiso 1 1 d R . .
H16B H 0.0384 0.2534 0.3311 0.032 Uiso 1 1 d R . .
O17 O 0.2979(4) 0.2790(2) 0.65048(11) 0.0468(13) Uani 1 1 d . . .
H17C H 0.2845 0.2788 0.6718 0.056 Uiso 1 1 d R . .
H17D H 0.3501 0.2523 0.6446 0.056 Uiso 1 1 d R . .
O18 O 0.4066(8) 0.4561(4) 0.5958(2) 0.034(2) Uani 0.50 1 d PU . .
O19 O 0.1761(3) 0.22504(16) 0.26858(9) 0.0180(8) Uani 1 1 d . . .
O20 O 0.2408(3) 0.21110(18) 0.21654(9) 0.0268(10) Uani 1 1 d . . .
O21 O -0.3109(3) 0.20909(18) 0.28832(10) 0.0268(10) Uani 1 1 d . . .
O22 O -0.4474(3) 0.23667(17) 0.24752(10) 0.0253(9) Uani 1 1 d . . .
O23 O -0.2643(5) 0.2602(2) 0.12879(11) 0.0622(15) Uani 1 1 d . . .
O24 O -0.0341(6) 0.2850(3) 0.12382(15) 0.0814(18) Uani 1 1 d U . .
O25 O -0.1820(6) 0.3495(2) 0.14686(14) 0.0767(18) Uani 1 1 d . . .
O26 O 0.3695(3) 0.26621(17) 0.32099(9) 0.0262(9) Uani 1 1 d . . .
H26D H 0.4019 0.2970 0.3288 0.031 Uiso 1 1 d R . .
H26C H 0.3680 0.2402 0.3359 0.031 Uiso 1 1 d R . .
O27 O 1.0395(4) 0.47996(19) 0.05833(10) 0.0345(11) Uani 1 1 d . . .
H27A H 1.0593 0.5106 0.0687 0.041 Uiso 1 1 d R . .
H27B H 0.9956 0.4568 0.0702 0.041 Uiso 1 1 d R . .
O28 O 0.1618(7) 0.9633(3) 0.02915(18) 0.121(3) Uani 1 1 d . . .
H28A H 0.0846 0.9735 0.0342 0.145 Uiso 1 1 d R . .
H28B H 0.1654 0.9349 0.0159 0.145 Uiso 1 1 d R . .
O29 O 0.1537(5) 0.9408(3) 0.39776(15) 0.0769(18) Uani 1 1 d . . .
H29A H 0.2605 0.9514 0.4036 0.092 Uiso 1 1 d R . .
H29B H 0.1363 0.9088 0.4116 0.092 Uiso 1 1 d R . .
O30 O 0.4885(5) 0.3056(2) 0.14906(13) 0.0673(16) Uani 1 1 d . . .
H30A H 0.4561 0.3317 0.1365 0.081 Uiso 1 1 d R . .
H30B H 0.5673 0.2953 0.1424 0.081 Uiso 1 1 d R . .
O31 O 0.8262(9) 0.1374(5) 0.1366(2) 0.055(3) Uani 0.50 1 d PU . .
O32 O 0.1963(10) 0.3264(4) 0.0815(3) 0.058(3) Uani 0.50 1 d PU . .
O33 O 0.4969(7) 0.0455(4) 0.0270(2) 0.129(3) Uani 1 1 d U . .
H33A H 0.4278 0.0364 0.0113 0.155 Uiso 1 1 d R . .
H33B H 0.5799 0.0451 0.0168 0.155 Uiso 1 1 d R . .
O5' O 0.7721(10) 0.0424(6) 0.0444(3) 0.092(5) Uani 0.50 1 d PDU . .
O6' O 0.8448(11) 0.0867(6) 0.0959(3) 0.095(4) Uani 0.50 1 d PDU . .
O7' O 0.9962(8) 0.0385(5) 0.0613(3) 0.068(3) Uani 0.50 1 d PDU . .
O18' O 0.3598(12) 0.5024(6) 0.5686(4) 0.099(4) Uani 0.50 1 d PU . .
S1 S -0.4886(2) -0.06090(12) 0.40969(11) 0.0267(9) Uani 0.690(8) 1 d P A 1
O15 O -0.5104(6) -0.0838(3) 0.37651(16) 0.039(2) Uani 0.690(8) 1 d PU A 1
S1' S -0.5001(7) -0.0485(3) 0.4310(3) 0.047(3) Uani 0.310(8) 1 d P A 2
O15' O -0.4771(19) -0.0358(9) 0.4657(5) 0.088(7) Uani 0.310(8) 1 d PU A 2
S2 S 0.85819(17) 0.03795(10) 0.06707(7) 0.0665(7) Uani 1 1 d D . .
S3 S -0.15305(16) 0.28808(10) 0.14111(4) 0.0455(5) 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'
Cu Cu 0.3201 1.2651 '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'
S S 0.1246 0.1234 '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
O12 Cu1 N12 97.74(17) 1_655 .
O12 Cu1 N13 86.10(16) 1_655 .
N12 Cu1 N13 175.04(17) . .
O12 Cu1 O9 153.35(16) 1_655 .
N12 Cu1 O9 87.76(16) . .
N13 Cu1 O9 87.41(16) . .
O12 Cu1 O16 112.24(15) 1_655 .
N12 Cu1 O16 95.03(18) . .
N13 Cu1 O16 86.36(17) . .
O9 Cu1 O16 93.08(14) . .
O12 Cu1 O10 99.14(14) 1_655 .
N12 Cu1 O10 96.72(16) . .
N13 Cu1 O10 79.51(16) . .
O9 Cu1 O10 54.24(13) . .
O16 Cu1 O10 144.55(12) . .
O1 Cu2 N18 94.81(17) 1_455 .
O1 Cu2 N19 89.77(16) 1_455 .
N18 Cu2 N19 174.97(17) . .
O1 Cu2 O4 151.34(16) 1_455 .
N18 Cu2 O4 89.92(16) . .
N19 Cu2 O4 85.05(16) . .
O1 Cu2 O8 110.61(15) 1_455 .
N18 Cu2 O8 93.57(17) . .
N19 Cu2 O8 86.75(17) . .
O4 Cu2 O8 97.24(14) . .
O1 Cu2 O3 97.70(14) 1_455 .
N18 Cu2 O3 93.15(16) . .
N19 Cu2 O3 84.15(16) . .
O4 Cu2 O3 53.76(13) . .
O8 Cu2 O3 150.19(12) . .
N7 Cu3 N1 168.1(3) . .
N7 Cu3 N24 87.8(2) . 2_655
N1 Cu3 N24 92.9(2) . 2_655
N7 Cu3 N6 91.3(2) . 1_455
N1 Cu3 N6 87.8(2) . 1_455
N24 Cu3 N6 178.6(3) 2_655 1_455
N7 Cu3 O17 94.4(2) . .
N1 Cu3 O17 97.5(2) . .
N24 Cu3 O17 87.97(19) 2_655 .
N6 Cu3 O17 93.2(2) 1_455 .
N7 Cu3 O18 85.8(3) . .
N1 Cu3 O18 82.3(3) . .
N24 Cu3 O18 87.4(2) 2_655 .
N6 Cu3 O18 91.4(3) 1_455 .
O17 Cu3 O18 175.4(2) . .
N25 Cu4 O22 96.95(17) . 1_655
N25 Cu4 N30 173.66(17) . 2_655
O22 Cu4 N30 87.51(17) 1_655 2_655
N25 Cu4 O19 88.24(16) . .
O22 Cu4 O19 152.31(15) 1_655 .
N30 Cu4 O19 85.74(16) 2_655 .
N25 Cu4 O26 94.79(17) . .
O22 Cu4 O26 116.50(15) 1_655 .
N30 Cu4 O26 87.20(17) 2_655 .
O19 Cu4 O26 89.97(14) . .
N25 Cu4 O20 93.68(16) . .
O22 Cu4 O20 96.95(14) 1_655 .
N30 Cu4 O20 81.27(16) 2_655 .
O19 Cu4 O20 55.48(12) . .
O26 Cu4 O20 144.09(12) . .
N36 Cu5 N36 179.999(1) 1_655 3_665
N36 Cu5 N31 91.42(19) 1_655 3_765
N36 Cu5 N31 88.58(19) 3_665 3_765
N36 Cu5 N31 88.58(19) 1_655 .
N36 Cu5 N31 91.42(19) 3_665 .
N31 Cu5 N31 179.999(1) 3_765 .
N36 Cu5 O27 86.69(18) 1_655 .
N36 Cu5 O27 93.31(18) 3_665 .
N31 Cu5 O27 89.25(17) 3_765 .
N31 Cu5 O27 90.75(17) . .
N36 Cu5 O27 93.31(18) 1_655 3_765
N36 Cu5 O27 86.69(18) 3_665 3_765
N31 Cu5 O27 90.75(17) 3_765 3_765
N31 Cu5 O27 89.25(17) . 3_765
O27 Cu5 O27 179.999(2) . 3_765
N1 C1 N3 111.3(8) . .
N1 C1 H1 124.4 . .
N3 C1 H1 124.4 . .
N1 C2 N2 114.1(9) . .
N1 C2 H2 122.9 . .
N2 C2 H2 122.9 . .
N3 C3 C4 111.8(9) . .
N3 C3 H3A 109.3 . .
C4 C3 H3A 109.3 . .
N3 C3 H3B 109.3 . .
C4 C3 H3B 109.3 . .
H3A C3 H3B 107.9 . .
C5 C4 C3 109.2(10) . .
C5 C4 H4A 109.8 . .
C3 C4 H4A 109.8 . .
C5 C4 H4B 109.8 . .
C3 C4 H4B 109.8 . .
H4A C4 H4B 108.3 . .
C4 C5 N4 99.9(9) . .
C4 C5 H5A 111.8 . .
N4 C5 H5A 111.8 . .
C4 C5 H5B 111.8 . .
N4 C5 H5B 111.8 . .
H5A C5 H5B 109.5 . .
N5 C6 N6 113.2(12) . .
N5 C6 H6 123.4 . .
N6 C6 H6 123.4 . .
N6 C7 N4 114.1(9) . .
N6 C7 H7 123.0 . .
N4 C7 H7 123.0 . .
N24 C8 N23 113.8(6) . .
N24 C8 H8 123.1 . .
N23 C8 H8 123.1 . .
N22 C9 N24 111.1(5) . .
N22 C9 H9 124.5 . .
N24 C9 H9 124.5 . .
N22 C10 C11 112.0(5) . .
N22 C10 H10A 109.2 . .
C11 C10 H10A 109.2 . .
N22 C10 H10B 109.2 . .
C11 C10 H10B 109.2 . .
H10A C10 H10B 107.9 . .
C12 C11 C10 111.8(5) . .
C12 C11 H11A 109.3 . .
C10 C11 H11A 109.3 . .
C12 C11 H11B 109.3 . .
C10 C11 H11B 109.3 . .
H11A C11 H11B 107.9 . .
N20 C12 C11 109.9(5) . .
N20 C12 H12A 109.7 . .
C11 C12 H12A 109.7 . .
N20 C12 H12B 109.7 . .
C11 C12 H12B 109.7 . .
H12A C12 H12B 108.2 . .
N19 C13 N20 109.9(5) . .
N19 C13 H13 125.1 . .
N20 C13 H13 125.1 . .
N21 C14 N19 113.7(5) . .
N21 C14 H14 123.2 . .
N19 C14 H14 123.2 . .
N17 C15 N18 114.1(5) . .
N17 C15 H15 123.0 . .
N18 C15 H15 123.0 . .
N16 C16 N18 111.4(5) . .
N16 C16 H16 124.3 . .
N18 C16 H16 124.3 . .
N16 C17 C18 111.6(5) . .
N16 C17 H17A 109.3 . .
C18 C17 H17A 109.3 . .
N16 C17 H17B 109.3 . .
C18 C17 H17B 109.3 . .
H17A C17 H17B 108.0 . .
C19 C18 C17 110.5(5) . .
C19 C18 H18A 109.5 . .
C17 C18 H18A 109.5 . .
C19 C18 H18B 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 108.1 . .
N14 C19 C18 111.6(5) . .
N14 C19 H19A 109.3 . .
C18 C19 H19A 109.3 . .
N14 C19 H19B 109.3 . .
C18 C19 H19B 109.3 . .
H19A C19 H19B 108.0 . .
N15 C20 N13 114.7(5) . .
N15 C20 H20 122.7 . .
N13 C20 H20 122.7 . .
N14 C21 N13 110.1(5) . .
N14 C21 H21 124.9 . .
N13 C21 H21 124.9 . .
N11 C22 N12 115.4(6) . .
N11 C22 H22 122.3 . .
N12 C22 H22 122.3 . .
N12 C23 N10 109.5(5) . .
N12 C23 H23 125.3 . .
N10 C23 H23 125.3 . .
C25 C24 N10 117.5(11) . .
C25 C24 H24A 107.9 . .
N10 C24 H24A 107.9 . .
C25 C24 H24B 107.9 . .
N10 C24 H24B 107.9 . .
H24A C24 H24B 107.2 . .
C24 C25 C26 118.0(10) . .
C24 C25 H25A 107.8 . .
C26 C25 H25A 107.8 . .
C24 C25 H25B 107.8 . .
C26 C25 H25B 107.8 . .
H25A C25 H25B 107.1 . .
N8 C26 C25 108.0(7) . .
N8 C26 H26A 110.1 . .
C25 C26 H26A 110.1 . .
N8 C26 H26B 110.1 . .
C25 C26 H26B 110.1 . .
H26A C26 H26B 108.4 . .
N9 C27 N7 117.4(9) . .
N9 C27 H27 121.3 . .
N7 C27 H27 121.3 . .
N8 C28 N7 109.6(7) . .
N8 C28 H28 125.2 . .
N7 C28 H28 125.2 . .
O2 C29 O1 129.0(5) . .
O2 C29 C30 116.4(5) . .
O1 C29 C30 114.6(5) . .
C31 C30 C35 120.9(5) . .
C31 C30 C29 119.7(5) . .
C35 C30 C29 119.4(5) . .
C32 C31 C30 118.9(5) . .
C32 C31 H31 120.5 . .
C30 C31 H31 120.5 . .
C31 C32 C33 121.0(5) . .
C31 C32 S2 118.8(4) . .
C33 C32 S2 120.2(4) . .
C34 C33 C32 120.1(5) . .
C34 C33 H33 119.9 . .
C32 C33 H33 119.9 . .
C33 C34 C35 118.8(5) . .
C33 C34 C36 119.6(5) . .
C35 C34 C36 121.6(5) . .
C30 C35 C34 120.3(5) . .
C30 C35 H35 119.8 . .
C34 C35 H35 119.8 . .
O3 C36 O4 122.1(5) . .
O3 C36 C34 118.9(5) . .
O4 C36 C34 118.9(5) . .
O10 C37 O9 122.5(5) . .
O10 C37 C38 119.1(5) . .
O9 C37 C38 118.5(5) . .
C43 C38 C39 119.3(5) . .
C43 C38 C37 122.2(5) . .
C39 C38 C37 118.5(5) . .
C40 C39 C38 120.2(5) . .
C40 C39 H39 119.9 . .
C38 C39 H39 119.9 . .
C41 C40 C39 120.5(5) . .
C41 C40 S1 120.3(4) . .
C39 C40 S1 118.6(4) . .
C41 C40 S1' 116.3(5) . .
C39 C40 S1' 118.7(5) . .
S1 C40 S1' 29.0(3) . .
C40 C41 C42 120.3(5) . .
C40 C41 H41 119.9 . .
C42 C41 H41 119.9 . .
C41 C42 C43 118.8(5) . .
C41 C42 C44 121.8(5) . .
C43 C42 C44 119.4(5) . .
C38 C43 C42 120.7(5) . .
C38 C43 H43 119.6 . .
C42 C43 H43 119.6 . .
O11 C44 O12 127.5(5) . .
O11 C44 C42 117.3(5) . .
O12 C44 C42 115.2(5) . .
N26 C45 N25 115.6(5) . .
N26 C45 H45 122.2 . .
N25 C45 H45 122.2 . .
N25 C46 N27 110.2(5) . .
N25 C46 H46 124.9 . .
N27 C46 H46 124.9 . .
N27 C47 C48 112.1(5) . .
N27 C47 H47A 109.2 . .
C48 C47 H47A 109.2 . .
N27 C47 H47B 109.2 . .
C48 C47 H47B 109.2 . .
H47A C47 H47B 107.9 . .
C49 C48 C47 112.0(5) . .
C49 C48 H48A 109.2 . .
C47 C48 H48A 109.2 . .
C49 C48 H48B 109.2 . .
C47 C48 H48B 109.2 . .
H48A C48 H48B 107.9 . .
N28 C49 C48 111.3(5) . .
N28 C49 H49A 109.4 . .
C48 C49 H49A 109.4 . .
N28 C49 H49B 109.4 . .
C48 C49 H49B 109.4 . .
H49A C49 H49B 108.0 . .
N28 C50 N30 108.5(5) . .
N28 C50 H50 125.7 . .
N30 C50 H50 125.7 . .
N29 C51 N30 114.1(5) . .
N29 C51 H51 123.0 . .
N30 C51 H51 123.0 . .
O19 C52 O20 122.5(5) . .
O19 C52 C53 118.2(5) . .
O20 C52 C53 119.2(5) . .
C54 C53 C58 120.6(5) . .
C54 C53 C52 118.2(5) . .
C58 C53 C52 121.2(5) . .
C53 C54 C55 118.7(5) . .
C53 C54 H54 120.6 . .
C55 C54 H54 120.6 . .
C54 C55 C56 120.8(5) . .
C54 C55 S3 118.5(4) . .
C56 C55 S3 120.6(4) . .
C57 C56 C55 120.6(5) . .
C57 C56 H56 119.7 . .
C55 C56 H56 119.7 . .
C56 C57 C58 118.5(5) . .
C56 C57 C59 121.4(5) . .
C58 C57 C59 120.1(5) . .
C57 C58 C53 120.7(5) . .
C57 C58 H58 119.6 . .
C53 C58 H58 119.6 . .
O21 C59 O22 126.0(5) . .
O21 C59 C57 117.9(5) . .
O22 C59 C57 116.1(5) . .
N32 C60 N31 115.6(6) . .
N32 C60 H60 122.2 . .
N31 C60 H60 122.2 . .
N31 C61 N33 110.3(6) . .
N31 C61 H61 124.8 . .
N33 C61 H61 124.8 . .
N33 C62 C63 112.2(6) . .
N33 C62 H62A 109.2 . .
C63 C62 H62A 109.2 . .
N33 C62 H62B 109.2 . .
C63 C62 H62B 109.2 . .
H62A C62 H62B 107.9 . .
C64 C63 C62 116.6(6) . .
C64 C63 H63A 108.2 . .
C62 C63 H63A 108.2 . .
C64 C63 H63B 108.2 . .
C62 C63 H63B 108.2 . .
H63A C63 H63B 107.3 . .
N34 C64 C63 112.0(5) . .
N34 C64 H64A 109.2 . .
C63 C64 H64A 109.2 . .
N34 C64 H64B 109.2 . .
C63 C64 H64B 109.2 . .
H64A C64 H64B 107.9 . .
N36 C65 N34 111.3(6) . .
N36 C65 H65 124.3 . .
N34 C65 H65 124.3 . .
N35 C66 N36 114.8(6) . .
N35 C66 H66 122.6 . .
N36 C66 H66 122.6 . .
N5' C6' N6 116.6(15) . .
N5' C6' H6' 121.7 . .
N6 C6' H6' 121.7 . .
C1 N1 C2 103.0(7) . .
C1 N1 Cu3 130.6(6) . .
C2 N1 Cu3 124.8(6) . .
N3 N2 C2 99.3(7) . .
C1 N3 N2 111.8(7) . .
C1 N3 C3 131.1(9) . .
N2 N3 C3 116.6(7) . .
N5' N4 C7 104.0(10) . .
N5' N4 N5 60.4(10) . .
C7 N4 N5 108.0(8) . .
N5' N4 C5 108.3(10) . .
C7 N4 C5 129.3(9) . .
N5 N4 C5 121.7(9) . .
N5' N5 C6 94.5(13) . .
N5' N5 N4 49.6(8) . .
C6 N5 N4 101.0(12) . .
C7 N6 C6' 86.4(9) . .
C7 N6 C6 99.5(8) . .
C6' N6 C6 61.5(10) . .
C7 N6 Cu3 130.9(7) . 1_655
C6' N6 Cu3 126.2(9) . 1_655
C6 N6 Cu3 127.3(7) . 1_655
C27 N7 C28 101.7(7) . .
C27 N7 Cu3 131.5(6) . .
C28 N7 Cu3 124.1(5) . .
C28 N8 N9 110.0(7) . .
C28 N8 C26 129.2(9) . .
N9 N8 C26 120.6(7) . .
C27 N9 N8 101.3(7) . .
C23 N10 N11 111.9(5) . .
C23 N10 C24 126.9(7) . .
N11 N10 C24 120.3(7) . .
C22 N11 N10 100.7(5) . .
C23 N12 C22 102.3(5) . .
C23 N12 Cu1 128.7(4) . .
C22 N12 Cu1 129.0(4) . .
C21 N13 C20 103.2(5) . .
C21 N13 Cu1 127.7(4) . .
C20 N13 Cu1 128.2(4) . .
C21 N14 N15 109.7(5) . .
C21 N14 C19 127.9(5) . .
N15 N14 C19 122.3(5) . .
C20 N15 N14 102.4(5) . .
C16 N16 N17 108.9(5) . .
C16 N16 C17 130.3(5) . .
N17 N16 C17 120.7(5) . .
C15 N17 N16 103.2(5) . .
C16 N18 C15 102.4(5) . .
C16 N18 Cu2 130.0(4) . .
C15 N18 Cu2 127.6(4) . .
C13 N19 C14 103.2(5) . .
C13 N19 Cu2 130.5(4) . .
C14 N19 Cu2 125.8(4) . .
C13 N20 N21 110.9(5) . .
C13 N20 C12 128.9(5) . .
N21 N20 C12 120.1(5) . .
C14 N21 N20 102.3(5) . .
C9 N22 N23 110.2(5) . .
C9 N22 C10 129.4(5) . .
N23 N22 C10 120.3(5) . .
N22 N23 C8 102.1(5) . .
C9 N24 C8 102.8(5) . .
C9 N24 Cu3 131.4(5) . 2_645
C8 N24 Cu3 125.8(4) . 2_645
C46 N25 C45 102.1(5) . .
C46 N25 Cu4 130.1(4) . .
C45 N25 Cu4 127.9(4) . .
C45 N26 N27 101.6(5) . .
C46 N27 N26 110.5(5) . .
C46 N27 C47 130.1(5) . .
N26 N27 C47 119.2(5) . .
C50 N28 N29 110.2(5) . .
C50 N28 C49 127.7(5) . .
N29 N28 C49 121.9(5) . .
C51 N29 N28 103.0(5) . .
C50 N30 C51 104.1(5) . .
C50 N30 Cu4 126.6(4) . 2_645
C51 N30 Cu4 128.4(4) . 2_645
C61 N31 C60 102.0(5) . .
C61 N31 Cu5 126.9(4) . .
C60 N31 Cu5 129.5(4) . .
C60 N32 N33 101.8(5) . .
C61 N33 N32 110.2(5) . .
C61 N33 C62 130.1(6) . .
N32 N33 C62 119.5(5) . .
C65 N34 N35 109.6(5) . .
C65 N34 C64 130.8(6) . .
N35 N34 C64 119.5(6) . .
C66 N35 N34 102.4(6) . .
C65 N36 C66 101.8(5) . .
C65 N36 Cu5 128.7(4) . 1_455
C66 N36 Cu5 128.5(4) . 1_455
N4 N5' N5 70.0(11) . .
N4 N5' C6' 101.8(14) . .
N5 N5' C6' 91.9(14) . .
C29 O1 Cu2 129.8(4) . 1_655
C36 O3 Cu2 78.3(3) . .
C36 O4 Cu2 104.8(3) . .
O5' O5 S2 60.0(10) . .
O6' O6 S2 83.9(8) . .
O6' O6 O7' 147.6(11) . .
S2 O6 O7' 64.1(6) . .
O7' O7 S2 58.2(5) . .
O7' O7 O5' 97.7(7) . .
S2 O7 O5' 43.9(4) . .
Cu2 O8 H8A 117.8 . .
Cu2 O8 H8B 116.3 . .
H8A O8 H8B 114.1 . .
C37 O9 Cu1 103.7(3) . .
C37 O10 Cu1 77.6(3) . .
C44 O12 Cu1 130.6(4) . 1_455
S1' O13 S1 37.1(6) . .
S1 O14 S1' 36.4(4) . .
Cu1 O16 H16A 109.7 . .
Cu1 O16 H16B 127.5 . .
H16A O16 H16B 113.9 . .
Cu3 O17 H17C 117.7 . .
Cu3 O17 H17D 113.2 . .
H17C O17 H17D 112.0 . .
O18' O18 Cu3 144.4(6) . .
C52 O19 Cu4 102.0(3) . .
C52 O20 Cu4 78.3(3) . .
C59 O22 Cu4 129.0(4) . 1_455
Cu4 O26 H26D 128.6 . .
Cu4 O26 H26C 113.7 . .
H26D O26 H26C 110.9 . .
Cu5 O27 H27A 110.2 . .
Cu5 O27 H27B 125.6 . .
H27A O27 H27B 112.7 . .
H28A O28 H28B 114.4 . .
H29A O29 H29B 103.7 . .
H30A O30 H30B 111.5 . .
H33A O33 H33B 111.3 . .
O5 O5' S2 90.7(12) . .
O5 O5' O7 148.0(13) . .
S2 O5' O7 58.8(6) . .
O6 O6' S2 54.0(6) . .
O7 O7' O6 120.9(8) . .
O7 O7' S2 67.7(5) . .
O6 O7' S2 56.4(5) . .
O14 S1 O15 111.4(4) . .
O14 S1 O13 117.0(4) . .
O15 S1 O13 110.5(4) . .
O14 S1 C40 107.8(3) . .
O15 S1 C40 106.8(4) . .
O13 S1 C40 102.3(3) . .
O13 S1' O15' 104.4(12) . .
O13 S1' O14 128.6(8) . .
O15' S1' O14 99.3(10) . .
O13 S1' C40 113.8(5) . .
O15' S1' C40 110.4(10) . .
O14 S1' C40 99.1(6) . .
O5' S2 O6 133.6(8) . .
O5' S2 O7' 124.2(7) . .
O6 S2 O7' 59.5(5) . .
O5' S2 O5 29.3(6) . .
O6 S2 O5 116.0(6) . .
O7' S2 O5 143.7(6) . .
O5' S2 O7 77.3(7) . .
O6 S2 O7 111.0(5) . .
O7' S2 O7 54.2(5) . .
O5 S2 O7 106.2(5) . .
O5' S2 O6' 113.0(7) . .
O6 S2 O6' 42.1(5) . .
O7' S2 O6' 101.5(5) . .
O5 S2 O6' 84.9(5) . .
O7 S2 O6' 151.4(6) . .
O5' S2 C32 110.0(7) . .
O6 S2 C32 111.6(5) . .
O7' S2 C32 107.2(5) . .
O5 S2 C32 107.4(4) . .
O7 S2 C32 103.8(5) . .
O6' S2 C32 97.5(5) . .
O23 S3 O24 120.3(4) . .
O23 S3 O25 110.2(3) . .
O24 S3 O25 107.5(4) . .
O23 S3 C55 104.5(3) . .
O24 S3 C55 109.2(3) . .
O25 S3 C55 104.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O12 1.976(3) 1_655
Cu1 N12 1.989(5) .
Cu1 N13 1.997(5) .
Cu1 O9 2.062(3) .
Cu1 O16 2.203(4) .
Cu1 O10 2.656(4) .
Cu2 O1 1.975(3) 1_455
Cu2 N18 1.984(4) .
Cu2 N19 1.993(4) .
Cu2 O4 2.074(3) .
Cu2 O8 2.199(4) .
Cu2 O3 2.666(4) .
Cu3 N7 1.978(6) .
Cu3 N1 1.997(5) .
Cu3 N24 2.012(5) 2_655
Cu3 N6 2.019(6) 1_455
Cu3 O17 2.258(5) .
Cu3 O18 2.561(8) .
Cu4 N25 1.984(5) .
Cu4 O22 1.994(3) 1_655
Cu4 N30 1.997(5) 2_655
Cu4 O19 2.072(3) .
Cu4 O26 2.200(4) .
Cu4 O20 2.587(4) .
Cu5 N36 2.019(5) 1_655
Cu5 N36 2.019(5) 3_665
Cu5 N31 2.027(5) 3_765
Cu5 N31 2.027(5) .
Cu5 O27 2.412(4) .
Cu5 O27 2.412(4) 3_765
C1 N1 1.288(9) .
C1 N3 1.289(10) .
C1 H1 0.9300 .
C2 N1 1.337(10) .
C2 N2 1.361(11) .
C2 H2 0.9300 .
C3 N3 1.461(11) .
C3 C4 1.527(13) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.410(14) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 N4 1.601(12) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 N5 1.317(17) .
C6 N6 1.494(16) .
C6 H6 0.9300 .
C7 N6 1.247(10) .
C7 N4 1.346(11) .
C7 H7 0.9300 .
C8 N24 1.339(8) .
C8 N23 1.351(8) .
C8 H8 0.9300 .
C9 N22 1.315(8) .
C9 N24 1.323(7) .
C9 H9 0.9300 .
C10 N22 1.480(7) .
C10 C11 1.520(8) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.507(8) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 N20 1.462(7) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 N19 1.313(7) .
C13 N20 1.334(7) .
C13 H13 0.9300 .
C14 N21 1.328(7) .
C14 N19 1.373(7) .
C14 H14 0.9300 .
C15 N17 1.327(8) .
C15 N18 1.347(7) .
C15 H15 0.9300 .
C16 N16 1.318(7) .
C16 N18 1.332(7) .
C16 H16 0.9300 .
C17 N16 1.472(7) .
C17 C18 1.518(8) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.509(8) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 N14 1.453(7) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 N15 1.313(7) .
C20 N13 1.344(7) .
C20 H20 0.9300 .
C21 N14 1.320(7) .
C21 N13 1.329(7) .
C21 H21 0.9300 .
C22 N11 1.298(9) .
C22 N12 1.388(8) .
C22 H22 0.9300 .
C23 N12 1.313(7) .
C23 N10 1.321(8) .
C23 H23 0.9300 .
C24 C25 1.253(12) .
C24 N10 1.463(10) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.607(12) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 N8 1.461(10) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 N9 1.280(10) .
C27 N7 1.325(10) .
C27 H27 0.9300 .
C28 N8 1.315(9) .
C28 N7 1.331(9) .
C28 H28 0.9300 .
C29 O2 1.244(7) .
C29 O1 1.269(6) .
C29 C30 1.523(7) .
C30 C31 1.379(8) .
C30 C35 1.393(7) .
C31 C32 1.379(8) .
C31 H31 0.9300 .
C32 C33 1.401(7) .
C32 S2 1.784(6) .
C33 C34 1.386(8) .
C33 H33 0.9300 .
C34 C35 1.396(7) .
C34 C36 1.501(7) .
C35 H35 0.9300 .
C36 O3 1.241(6) .
C36 O4 1.282(6) .
C37 O10 1.236(6) .
C37 O9 1.290(6) .
C37 C38 1.504(7) .
C38 C43 1.373(7) .
C38 C39 1.397(7) .
C39 C40 1.374(7) .
C39 H39 0.9300 .
C40 C41 1.374(8) .
C40 S1 1.789(6) .
C40 S1' 1.842(9) .
C41 C42 1.391(7) .
C41 H41 0.9300 .
C42 C43 1.403(7) .
C42 C44 1.522(7) .
C43 H43 0.9300 .
C44 O11 1.226(7) .
C44 O12 1.274(6) .
C45 N26 1.304(8) .
C45 N25 1.348(7) .
C45 H45 0.9300 .
C46 N25 1.310(7) .
C46 N27 1.321(7) .
C46 H46 0.9300 .
C47 N27 1.444(7) .
C47 C48 1.517(8) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 C49 1.489(8) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 N28 1.481(7) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 N28 1.322(7) .
C50 N30 1.324(7) .
C50 H50 0.9300 .
C51 N29 1.283(7) .
C51 N30 1.355(7) .
C51 H51 0.9300 .
C52 O19 1.261(6) .
C52 O20 1.266(6) .
C52 C53 1.486(7) .
C53 C54 1.366(7) .
C53 C58 1.407(7) .
C54 C55 1.384(7) .
C54 H54 0.9300 .
C55 C56 1.409(7) .
C55 S3 1.797(6) .
C56 C57 1.365(7) .
C56 H56 0.9300 .
C57 C58 1.392(7) .
C57 C59 1.535(7) .
C58 H58 0.9300 .
C59 O21 1.238(6) .
C59 O22 1.265(6) .
C60 N32 1.302(8) .
C60 N31 1.356(8) .
C60 H60 0.9300 .
C61 N31 1.310(7) .
C61 N33 1.328(7) .
C61 H61 0.9300 .
C62 N33 1.460(8) .
C62 C63 1.494(9) .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C63 C64 1.479(9) .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C64 N34 1.456(7) .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C65 N36 1.293(7) .
C65 N34 1.319(8) .
C65 H65 0.9300 .
C66 N35 1.304(9) .
C66 N36 1.352(9) .
C66 H66 0.9300 .
C6' N5' 1.326(19) .
C6' N6 1.351(18) .
C6' H6' 0.9300 .
N2 N3 1.346(10) .
N4 N5' 1.151(14) .
N4 N5 1.419(15) .
N5 N5' 1.313(19) .
N6 Cu3 2.019(6) 1_655
N8 N9 1.359(9) .
N10 N11 1.368(7) .
N14 N15 1.369(7) .
N16 N17 1.356(6) .
N20 N21 1.345(7) .
N22 N23 1.341(7) .
N24 Cu3 2.012(5) 2_645
N26 N27 1.342(6) .
N28 N29 1.367(6) .
N30 Cu4 1.997(5) 2_645
N32 N33 1.347(7) .
N34 N35 1.330(8) .
N36 Cu5 2.019(5) 1_455
O1 Cu2 1.975(3) 1_655
O5 O5' 0.714(13) .
O5 S2 1.457(7) .
O6 O6' 1.098(11) .
O6 S2 1.324(8) .
O6 O7' 1.369(12) .
O7 O7' 1.364(13) .
O7 S2 1.556(9) .
O7 O5' 1.775(14) .
O8 H8A 0.8452 .
O8 H8B 0.8458 .
O12 Cu1 1.976(3) 1_455
O13 S1' 1.204(7) .
O13 S1 1.509(5) .
O14 S1 1.369(6) .
O14 S1' 1.516(11) .
O16 H16A 0.8480 .
O16 H16B 0.8463 .
O17 H17C 0.8661 .
O17 H17D 0.8552 .
O18 O18' 1.605(16) .
O22 Cu4 1.994(3) 1_455
O23 S3 1.394(5) .
O24 S3 1.405(6) .
O25 S3 1.483(6) .
O26 H26D 0.8505 .
O26 H26C 0.8515 .
O27 H27A 0.8512 .
O27 H27B 0.8516 .
O28 H28A 0.8484 .
O28 H28B 0.8500 .
O29 H29A 1.1375 .
O29 H29B 0.9501 .
O30 H30A 0.8541 .
O30 H30B 0.8823 .
O33 H33A 0.9657 .
O33 H33B 0.9452 .
O5' S2 1.261(10) .
O6' S2 1.628(10) .
O7' S2 1.429(9) .
S1 O15 1.447(8) .
S1' O15' 1.44(2) .
