#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:40:12 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178910 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/39/4113900.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_4113900
loop_
_publ_author_name
'Cheng-Yong Su'
'Yue-Peng Cai'
'Chun-Long Chen'
'Mark D. Smith'
'Wolfgang Kaim'
'Hans-Conrad zur Loye'
_publ_section_title
;
 Ligand-Directed Molecular Architectures: Self-Assembly of Two-Dimensional
 Rectangular Metallacycles and Three-Dimensional Trigonal or Tetragonal
 Prisms
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8595
_journal_page_last               8613
_journal_paper_doi               10.1021/ja034267k
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C132 H144 Cu10 I10 N24 O7'
_chemical_formula_weight         4083.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                101.72(3)
_cell_angle_beta                 102.94(3)
_cell_angle_gamma                91.36(3)
_cell_formula_units_Z            2
_cell_length_a                   16.935(3)
_cell_length_b                   17.165(3)
_cell_length_c                   30.625(6)
_cell_measurement_temperature    293(2)
_cell_volume                     8473(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.556
_diffrn_measured_fraction_theta_max 0.556
_diffrn_measurement_device_type  'Kappa CCD'
_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  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            15214
_diffrn_reflns_theta_full        21.49
_diffrn_reflns_theta_max         21.49
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    3.102
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'HABITUS, W. Herrendorf and H. Bärnighausen, Karlsruhe 1993, Gießen, 1996'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       rod
_exptl_crystal_F_000             3960
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.134
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1616
_refine_ls_number_reflns         10822
_refine_ls_number_restraints     320
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0847
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1393P)²+87.2354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2301
_refine_ls_wR_factor_ref         0.2471
_reflns_number_gt                8007
_reflns_number_total             10822
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja034267ksi20030121_054932_09.cif
_cod_data_source_block           9
_cod_database_code               4113900
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
Cu1 Cu 0.15942(9) 2.00873(8) 0.52373(4) 0.0625(4) Uani 1 1 d .
Cu2 Cu 0.32554(11) 2.08470(8) 0.73017(4) 0.0821(5) Uani 1 1 d .
Cu3 Cu 0.56112(9) 2.02431(8) 0.56599(4) 0.0725(5) Uani 1 1 d .
Cu4 Cu 0.33755(9) 2.03829(8) 0.60854(4) 0.0675(5) Uani 1 1 d .
Cu5 Cu -0.32530(10) 1.33264(11) 0.05861(4) 0.0829(6) Uani 1 1 d .
Cu6 Cu -0.25349(10) 0.99444(10) -0.00162(5) 0.0809(6) Uani 1 1 d .
Cu7 Cu -0.14965(10) 1.24639(12) -0.09401(4) 0.0898(6) Uani 1 1 d .
Cu8 Cu -0.24668(9) 1.18666(9) -0.01147(4) 0.0723(5) Uani 1 1 d U
Cu9 Cu 0.0661(2) 1.4350(2) 0.38528(10) 0.0885(12) Uani 0.50 1 d PU
Cu10 Cu 0.20688(14) 1.42307(13) 0.36004(6) 0.1172(8) Uani 1 1 d .
Cu11 Cu 0.3502(2) 1.4724(2) 0.42942(10) 0.0871(11) Uani 0.50 1 d P
I1 I 0.36359(5) 2.01109(5) 0.529253(19) 0.0652(2) Uani 1 1 d .
I2 I 0.20211(5) 2.04762(5) 0.63026(2) 0.0721(3) Uani 1 1 d .
I3 I 0.46511(5) 2.05700(6) 0.67261(2) 0.0777(3) Uani 1 1 d .
I4 I -0.23562(5) 1.33252(5) -0.01571(2) 0.0750(3) Uani 1 1 d .
I5 I -0.17461(5) 1.09000(5) -0.06064(2) 0.0724(3) Uani 1 1 d .
I6 I -0.32751(5) 1.14065(5) 0.03942(2) 0.0725(3) Uani 1 1 d .
I7 I 0.20615(6) 1.48218(6) 0.44553(3) 0.0961(3) Uani 1 1 d .
I8 I 0.34349(8) 1.43912(7) 0.33829(4) 0.1272(4) Uani 1 1 d U
I9 I -0.06872(15) 1.47142(14) 0.40100(8) 0.1126(9) Uani 0.50 1 d PU
I10 I 0.07827(10) 1.34247(11) 0.30868(4) 0.1737(7) Uani 1 1 d U
I11 I 0.5000 1.5000 0.5000 0.1718(6) Uani 1 2 d S
C67 C -0.5582(4) 1.1852(4) -0.10213(19) 0.074(4) Uani 1 1 d D
C68 C -0.5605(4) 1.1059(4) -0.0995(2) 0.056(3) Uani 1 1 d D
C69 C -0.5301(4) 1.0507(4) -0.1294(2) 0.051(3) Uani 1 1 d D
C70 C -0.4937(5) 1.0756(4) -0.1625(2) 0.057(4) Uani 1 1 d D
C71 C -0.4920(5) 1.1551(4) -0.1652(2) 0.057(4) Uani 1 1 d D
C72 C -0.5250(5) 1.2089(4) -0.1344(2) 0.053(3) Uani 1 1 d DU
C73 C -0.5203(8) 1.2966(5) -0.1357(4) 0.094(5) Uani 1 1 d D
H73A H -0.5457 1.3259 -0.1130 0.141 Uiso 1 1 calc R
H73B H -0.5479 1.3035 -0.1655 0.141 Uiso 1 1 calc R
H73C H -0.4644 1.3161 -0.1293 0.141 Uiso 1 1 calc R
C74 C -0.5916(7) 1.0805(6) -0.0616(3) 0.094(4) Uani 1 1 d D
H74A H -0.5899 1.0238 -0.0648 0.140 Uiso 1 1 calc R
H74B H -0.6465 1.0948 -0.0634 0.140 Uiso 1 1 calc R
H74C H -0.5580 1.1068 -0.0324 0.140 Uiso 1 1 calc R
C75 C -0.4518(7) 1.0184(7) -0.1923(3) 0.104(6) Uani 1 1 d D
H75A H -0.4302 1.0459 -0.2119 0.157 Uiso 1 1 calc R
H75B H -0.4902 0.9757 -0.2108 0.157 Uiso 1 1 calc R
H75C H -0.4084 0.9970 -0.1734 0.157 Uiso 1 1 calc R
C76 C -0.5972(6) 1.2488(6) -0.0732(3) 0.092(5) Uani 1 1 d D
H76A H -0.6222 1.2846 -0.0921 0.111 Uiso 1 1 calc R
H76B H -0.6400 1.2231 -0.0636 0.111 Uiso 1 1 calc R
N13 N -0.4315(4) 1.3341(4) 0.0223(2) 0.065(3) Uani 1 1 d D
N14 N -0.5422(4) 1.2946(4) -0.0335(2) 0.061(3) Uani 1 1 d D
C77 C -0.4680(5) 1.2775(6) -0.0145(3) 0.080(5) Uani 1 1 d D
H77A H -0.4441 1.2317 -0.0254 0.096 Uiso 1 1 calc R
C78 C -0.4912(4) 1.3897(4) 0.0276(2) 0.056(3) Uani 1 1 d D
C79 C -0.4898(5) 1.4574(5) 0.0600(3) 0.074(4) Uani 1 1 d D
H79A H -0.4450 1.4754 0.0842 0.089 Uiso 1 1 calc R
C80 C -0.5601(5) 1.4977(7) 0.0541(4) 0.099(5) Uani 1 1 d D
H80A H -0.5609 1.5450 0.0750 0.119 Uiso 1 1 calc R
C81 C -0.6284(6) 1.4733(6) 0.0198(3) 0.097(6) Uani 1 1 d D
H81A H -0.6740 1.5026 0.0186 0.117 Uiso 1 1 calc R
C82 C -0.6293(5) 1.4050(5) -0.0132(3) 0.071(4) Uani 1 1 d D
H82A H -0.6741 1.3877 -0.0375 0.086 Uiso 1 1 calc R
C83 C -0.5612(4) 1.3644(5) -0.0082(2) 0.068(4) Uani 1 1 d D
C84 C -0.5350(5) 0.9632(4) -0.1290(3) 0.072(4) Uani 1 1 d D
H84A H -0.5836 0.9501 -0.1194 0.087 Uiso 1 1 calc R
H84B H -0.5396 0.9325 -0.1599 0.087 Uiso 1 1 calc R
N15 N -0.3476(5) 0.9466(4) -0.0466(2) 0.066(3) Uani 1 1 d D
N16 N -0.4648(4) 0.9411(4) -0.0987(2) 0.069(3) Uani 1 1 d D
C85 C -0.4002(5) 0.9859(5) -0.0699(3) 0.077(5) Uani 1 1 d DU
H85A H -0.3937 1.0408 -0.0669 0.093 Uiso 1 1 calc R
C86 C -0.3760(5) 0.8645(4) -0.0626(3) 0.063(4) Uani 1 1 d D
C87 C -0.3430(5) 0.7965(4) -0.0513(3) 0.078(4) Uani 1 1 d D
H87A H -0.2928 0.7987 -0.0309 0.093 Uiso 1 1 calc R
C88 C -0.3877(6) 0.7255(5) -0.0714(3) 0.097(5) Uani 1 1 d D
H88A H -0.3689 0.6784 -0.0639 0.116 Uiso 1 1 calc R
C89 C -0.4590(6) 0.7241(5) -0.1021(3) 0.081(5) Uani 1 1 d D
H89A H -0.4856 0.6741 -0.1158 0.097 Uiso 1 1 calc R
C90 C -0.4963(6) 0.7877(4) -0.1154(3) 0.071(4) Uani 1 1 d D
H90A H -0.5463 0.7830 -0.1362 0.085 Uiso 1 1 calc R
C91 C -0.4522(5) 0.8607(4) -0.0948(3) 0.060(4) Uani 1 1 d D
C92 C -0.4535(4) 1.1816(7) -0.2008(2) 0.092(5) Uani 1 1 d D
H92A H -0.4662 1.1401 -0.2286 0.110 Uiso 1 1 calc R
H92B H -0.4784 1.2290 -0.2082 0.110 Uiso 1 1 calc R
N17 N -0.2400(4) 1.2239(6) -0.14550(19) 0.065(3) Uani 1 1 d D
N18 N -0.3660(4) 1.1987(5) -0.18706(18) 0.072(3) Uani 1 1 d D
C93 C -0.3155(4) 1.2075(8) -0.1456(2) 0.084(5) Uani 1 1 d D
H93A H -0.3328 1.2025 -0.1194 0.101 Uiso 1 1 calc R
C94 C -0.2396(4) 1.2216(5) -0.19092(19) 0.067(4) Uani 1 1 d DU
C95 C -0.1788(5) 1.2328(5) -0.2132(2) 0.115(6) Uani 1 1 d D
H95A H -0.1248 1.2421 -0.1969 0.138 Uiso 1 1 calc R
C96 C -0.1992(5) 1.2298(6) -0.2600(3) 0.135(7) Uani 1 1 d DU
H96A H -0.1583 1.2370 -0.2749 0.163 Uiso 1 1 calc R
C97 C -0.2750(5) 1.2172(10) -0.2837(3) 0.150(8) Uani 1 1 d D
H97A H -0.2862 1.2161 -0.3149 0.180 Uiso 1 1 calc R
C98 C -0.3387(5) 1.2053(7) -0.2637(2) 0.081(5) Uani 1 1 d D
H98A H -0.3922 1.1949 -0.2806 0.097 Uiso 1 1 calc R
C99 C -0.3179(4) 1.2099(6) -0.21729(19) 0.061(3) Uani 1 1 d D
C1 C 0.2950(4) 2.3280(4) 0.5806(2) 0.053(2) Uiso 1 1 d D
C2 C 0.2966(4) 2.3441(4) 0.6272(2) 0.057(3) Uani 1 1 d D
C3 C 0.3682(4) 2.3553(4) 0.65960(19) 0.045(3) Uani 1 1 d D
C4 C 0.4428(4) 2.3511(5) 0.6461(2) 0.047(3) Uani 1 1 d D
C5 C 0.4408(4) 2.3346(5) 0.59965(19) 0.043(2) Uiso 1 1 d D
C6 C 0.3665(4) 2.3226(6) 0.56715(19) 0.058(3) Uani 1 1 d D
C7 C 0.3637(8) 2.2976(7) 0.5164(2) 0.096(5) Uani 1 1 d D
H7A H 0.3083 2.2919 0.4992 0.144 Uiso 1 1 calc R
H7B H 0.3878 2.2476 0.5105 0.144 Uiso 1 1 calc R
H7C H 0.3933 2.3375 0.5073 0.144 Uiso 1 1 calc R
C8 C 0.2189(5) 2.3495(8) 0.6430(3) 0.088(4) Uani 1 1 d D
H8A H 0.2310 2.3613 0.6759 0.133 Uiso 1 1 calc R
H8B H 0.1869 2.2996 0.6314 0.133 Uiso 1 1 calc R
H8C H 0.1891 2.3912 0.6318 0.133 Uiso 1 1 calc R
C9 C 0.5230(5) 2.3611(7) 0.6801(3) 0.080(4) Uani 1 1 d D
H9A H 0.5660 2.3564 0.6641 0.119 Uiso 1 1 calc R
H9B H 0.5257 2.3205 0.6977 0.119 Uiso 1 1 calc R
H9C H 0.5288 2.4127 0.7002 0.119 Uiso 1 1 calc R
C10 C 0.2164(5) 2.3227(5) 0.5444(3) 0.059(3) Uani 1 1 d DU
H10A H 0.1775 2.3536 0.5580 0.071 Uiso 1 1 calc R
H10B H 0.2268 2.3469 0.5201 0.071 Uiso 1 1 calc R
N1 N 0.1515(5) 2.1134(4) 0.5155(2) 0.054(3) Uani 1 1 d D
N2 N 0.1808(4) 2.2435(3) 0.5247(2) 0.048(3) Uani 1 1 d D
C11 C 0.1987(5) 2.1785(4) 0.5410(2) 0.043(3) Uani 1 1 d DU
H11A H 0.2392 2.1779 0.5671 0.052 Uiso 1 1 calc R
C12 C 0.0958(4) 2.1429(4) 0.4814(2) 0.042(3) Uani 1 1 d D
C13 C 0.0340(5) 2.1039(5) 0.4459(2) 0.058(3) Uani 1 1 d D
H13A H 0.0197 2.0498 0.4420 0.069 Uiso 1 1 calc R
C14 C -0.0061(6) 2.1492(4) 0.4161(3) 0.060(4) Uani 1 1 d D
H14A H -0.0470 2.1240 0.3911 0.073 Uiso 1 1 calc R
C15 C 0.0123(6) 2.2296(5) 0.4222(2) 0.061(3) Uani 1 1 d D
H15A H -0.0182 2.2581 0.4025 0.073 Uiso 1 1 calc R
C16 C 0.0760(5) 2.2689(4) 0.4575(2) 0.045(3) Uani 1 1 d D
H16A H 0.0916 2.3224 0.4605 0.054 Uiso 1 1 calc R
C17 C 0.1144(5) 2.2255(4) 0.4875(2) 0.048(3) Uani 1 1 d D
C18 C 0.3681(6) 2.3843(4) 0.7094(2) 0.059(3) Uani 1 1 d D
H18A H 0.4213 2.4093 0.7260 0.071 Uiso 1 1 calc R
H18B H 0.3288 2.4242 0.7121 0.071 Uiso 1 1 calc R
N3 N 0.3253(5) 2.1962(4) 0.7400(2) 0.068(3) Uani 1 1 d D
N4 N 0.3481(4) 2.3196(3) 0.72944(18) 0.052(2) Uani 1 1 d D
C19 C 0.3533(6) 2.2408(4) 0.7164(2) 0.063(4) Uani 1 1 d D
H19A H 0.3756 2.2193 0.6918 0.076 Uiso 1 1 calc R
C20 C 0.2947(4) 2.2514(4) 0.77282(19) 0.061(3) Uani 1 1 d D
C21 C 0.2554(4) 2.2387(5) 0.8058(2) 0.091(4) Uani 1 1 d D
H21A H 0.2447 2.1877 0.8100 0.109 Uiso 1 1 calc R
C22 C 0.2328(5) 2.3049(5) 0.8321(3) 0.091(4) Uani 1 1 d D
H22A H 0.2078 2.2990 0.8555 0.109 Uiso 1 1 calc R
C23 C 0.2462(6) 2.3784(5) 0.8249(3) 0.099(4) Uani 1 1 d D
H23A H 0.2239 2.4201 0.8416 0.118 Uiso 1 1 calc R
C24 C 0.2897(6) 2.3973(5) 0.7952(3) 0.088(4) Uani 1 1 d D
H24A H 0.3047 2.4494 0.7944 0.106 Uiso 1 1 calc R
C25 C 0.3088(5) 2.3303(4) 0.7665(2) 0.073(4) Uani 1 1 d D
C26 C 0.5221(4) 2.3401(4) 0.5856(3) 0.046(3) Uani 1 1 d D
H26A H 0.5128 2.3533 0.5557 0.056 Uiso 1 1 calc R
H26B H 0.5580 2.3822 0.6074 0.056 Uiso 1 1 calc R
N5 N 0.5811(4) 2.1359(4) 0.5744(2) 0.062(2) Uani 1 1 d D
N6 N 0.5604(3) 2.2645(3) 0.5842(2) 0.044(2) Uani 1 1 d D
C27 C 0.5278(5) 2.1899(4) 0.5737(3) 0.056(3) Uiso 1 1 d D
H27A H 0.4721 2.1772 0.5665 0.067 Uiso 1 1 calc R
C28 C 0.6563(4) 2.1787(4) 0.5867(3) 0.048(3) Uani 1 1 d D
C29 C 0.7358(4) 2.1560(5) 0.5907(3) 0.065(4) Uani 1 1 d DU
H29A H 0.7456 2.1022 0.5851 0.078 Uiso 1 1 calc R
C30 C 0.8006(5) 2.2141(5) 0.6032(4) 0.076(4) Uani 1 1 d D
H30A H 0.8539 2.1997 0.6074 0.091 Uiso 1 1 calc R
C31 C 0.7846(5) 2.2897(5) 0.6089(3) 0.091(5) Uani 1 1 d D
H31A H 0.8284 2.3277 0.6177 0.109 Uiso 1 1 calc R
C32 C 0.7068(5) 2.3171(5) 0.6027(3) 0.067(3) Uiso 1 1 d D
H32A H 0.6978 2.3709 0.6054 0.080 Uiso 1 1 calc R
C33 C 0.6447(4) 2.2590(4) 0.5923(2) 0.059(3) Uani 1 1 d D
C100 C 0.0342(5) 1.1618(4) 0.1125(2) 0.059(3) Uani 1 1 d DU
C101 C 0.0679(5) 1.1879(4) 0.0791(2) 0.061(3) Uani 1 1 d D
C102 C 0.0712(5) 1.2690(4) 0.0770(2) 0.056(3) Uani 1 1 d D
C103 C 0.0426(5) 1.3254(4) 0.1071(2) 0.058(3) Uani 1 1 d D
C104 C 0.0061(5) 1.2980(4) 0.1390(2) 0.061(4) Uani 1 1 d D
C105 C 0.0049(5) 1.2224(4) 0.1436(2) 0.056(3) Uani 1 1 d D
C106 C -0.0352(6) 1.1921(6) 0.1780(3) 0.074(4) Uani 1 1 d D
H10C H -0.0524 1.2365 0.1973 0.111 Uiso 1 1 calc R
H10D H 0.0033 1.1649 0.1965 0.111 Uiso 1 1 calc R
H10E H -0.0813 1.1560 0.1616 0.111 Uiso 1 1 calc R
C107 C 0.0971(6) 1.1238(6) 0.0437(3) 0.087(4) Uani 1 1 d D
H10F H 0.1191 1.1494 0.0234 0.130 Uiso 1 1 calc R
H10G H 0.0521 1.0872 0.0262 0.130 Uiso 1 1 calc R
H10H H 0.1383 1.0953 0.0595 0.130 Uiso 1 1 calc R
C108 C 0.0403(8) 1.4119(4) 0.1021(3) 0.084(5) Uani 1 1 d D
H10I H 0.0680 1.4192 0.0789 0.126 Uiso 1 1 calc R
H10J H 0.0667 1.4464 0.1308 0.126 Uiso 1 1 calc R
H10K H -0.0151 1.4247 0.0934 0.126 Uiso 1 1 calc R
C109 C 0.0382(5) 1.0781(4) 0.1180(3) 0.067(4) Uani 1 1 d D
H10L H 0.0818 1.0543 0.1053 0.080 Uiso 1 1 calc R
H10M H 0.0505 1.0774 0.1504 0.080 Uiso 1 1 calc R
N19 N -0.1572(4) 0.9946(4) 0.0463(2) 0.069(3) Uani 1 1 d D
N20 N -0.0368(4) 1.0317(4) 0.09550(19) 0.060(3) Uani 1 1 d D
C110 C -0.0970(5) 1.0509(5) 0.0622(3) 0.062(4) Uani 1 1 d D
H11B H -0.0957 1.0982 0.0519 0.075 Uiso 1 1 calc R
C111 C -0.1360(5) 0.9339(4) 0.0704(2) 0.062(3) Uani 1 1 d D
C112 C -0.1778(5) 0.8606(4) 0.0669(3) 0.069(4) Uani 1 1 d D
H11C H -0.2279 0.8445 0.0466 0.083 Uiso 1 1 calc R
C113 C -0.1388(5) 0.8138(5) 0.0959(3) 0.097(4) Uani 1 1 d D
H11D H -0.1631 0.7638 0.0943 0.116 Uiso 1 1 calc R
C114 C -0.0648(6) 0.8381(5) 0.1276(3) 0.087(5) Uani 1 1 d D
H11E H -0.0428 0.8056 0.1475 0.104 Uiso 1 1 calc R
C115 C -0.0235(6) 0.9103(4) 0.1297(3) 0.078(4) Uani 1 1 d D
H11F H 0.0269 0.9262 0.1496 0.094 Uiso 1 1 calc R
C116 C -0.0607(5) 0.9563(4) 0.1012(2) 0.057(3) Uani 1 1 d D
C117 C 0.1157(5) 1.2973(6) 0.0449(2) 0.078(4) Uani 1 1 d D
H11G H 0.1441 1.3488 0.0599 0.093 Uiso 1 1 calc R
H11H H 0.1559 1.2601 0.0384 0.093 Uiso 1 1 calc R
N21 N -0.0434(4) 1.2846(4) -0.0580(2) 0.065(2) Uiso 1 1 d D
N22 N 0.0606(4) 1.3040(4) 0.00191(17) 0.058(3) Uani 1 1 d D
C118 C -0.0098(5) 1.2674(6) -0.0175(2) 0.063(4) Uani 1 1 d D
H11I H -0.0350 1.2323 -0.0045 0.076 Uiso 1 1 calc R
C119 C 0.0135(4) 1.3352(4) -0.0668(2) 0.053(3) Uani 1 1 d D
C120 C 0.0133(5) 1.3743(5) -0.1009(2) 0.058(3) Uani 1 1 d D
H12A H -0.0310 1.3679 -0.1259 0.070 Uiso 1 1 calc R
C121 C 0.0796(5) 1.4231(6) -0.0978(3) 0.080(4) Uani 1 1 d D
H12B H 0.0792 1.4496 -0.1215 0.096 Uiso 1 1 calc R
C122 C 0.1470(5) 1.4358(6) -0.0621(3) 0.090(4) Uani 1 1 d D
H12C H 0.1915 1.4684 -0.0625 0.108 Uiso 1 1 calc R
C123 C 0.1482(5) 1.3981(5) -0.0241(3) 0.070(4) Uani 1 1 d D
H12D H 0.1921 1.4044 0.0011 0.084 Uiso 1 1 calc R
C124 C 0.0786(4) 1.3522(4) -0.0286(2) 0.061(3) Uani 1 1 d D
C125 C -0.0286(4) 1.3600(6) 0.1725(3) 0.073(4) Uani 1 1 d D
H12E H -0.0129 1.3492 0.2030 0.087 Uiso 1 1 calc R
H12F H -0.0056 1.4129 0.1737 0.087 Uiso 1 1 calc R
N23 N -0.2375(4) 1.3552(5) 0.11368(19) 0.060(2) Uiso 1 1 d D
N24 N -0.1167(3) 1.3580(6) 0.15854(19) 0.070(3) Uani 1 1 d D
C126 C -0.1625(4) 1.3484(7) 0.1159(2) 0.063(4) Uani 1 1 d D
H12G H -0.1411 1.3376 0.0900 0.076 Uiso 1 1 calc R
C127 C -0.2448(4) 1.3739(5) 0.15862(18) 0.044(3) Uani 1 1 d D
C128 C -0.3186(4) 1.3837(4) 0.1766(2) 0.069(4) Uani 1 1 d D
H12H H -0.3703 1.3802 0.1576 0.083 Uiso 1 1 calc R
C129 C -0.3057(5) 1.3981(5) 0.2227(2) 0.078(4) Uani 1 1 d D
H12I H -0.3503 1.4040 0.2358 0.094 Uiso 1 1 calc R
C130 C -0.2286(4) 1.4045(7) 0.2513(3) 0.078(4) Uani 1 1 d D
H13B H -0.2243 1.4173 0.2828 0.093 Uiso 1 1 calc R
C131 C -0.1548(5) 1.3927(6) 0.2357(2) 0.100(5) Uani 1 1 d D
H13C H -0.1032 1.3971 0.2549 0.120 Uiso 1 1 calc R
C132 C -0.1717(4) 1.3732(6) 0.18624(19) 0.056(3) Uani 1 1 d D
C34 C 0.2746(4) 1.7274(4) 0.57851(19) 0.044(2) Uiso 1 1 d D
C35 C 0.2759(4) 1.7451(4) 0.6258(2) 0.058(3) Uani 1 1 d D
C36 C 0.3509(4) 1.7588(4) 0.65910(19) 0.055(3) Uani 1 1 d D
C37 C 0.4242(4) 1.7566(5) 0.6466(2) 0.044(3) Uani 1 1 d D
C38 C 0.4208(4) 1.7380(5) 0.5988(2) 0.043(3) Uani 1 1 d D
C39 C 0.3522(4) 1.7253(5) 0.56622(19) 0.052(3) Uani 1 1 d D
C40 C 0.3507(7) 1.7086(7) 0.5153(2) 0.076(4) Uani 1 1 d D
H40A H 0.4054 1.7087 0.5113 0.114 Uiso 1 1 calc R
H40B H 0.3231 1.7492 0.5017 0.114 Uiso 1 1 calc R
H40C H 0.3228 1.6575 0.5006 0.114 Uiso 1 1 calc R
C41 C 0.1957(5) 1.7503(7) 0.6413(3) 0.073(4) Uani 1 1 d D
H41A H 0.2070 1.7637 0.6742 0.109 Uiso 1 1 calc R
H41B H 0.1647 1.6997 0.6303 0.109 Uiso 1 1 calc R
H41C H 0.1651 1.7906 0.6291 0.109 Uiso 1 1 calc R
C42 C 0.5044(6) 1.7758(8) 0.6821(3) 0.079(5) Uani 1 1 d D
H42A H 0.4942 1.7871 0.7122 0.118 Uiso 1 1 calc R
H42B H 0.5325 1.8216 0.6774 0.118 Uiso 1 1 calc R
H42C H 0.5371 1.7310 0.6790 0.118 Uiso 1 1 calc R
C43 C 0.1970(5) 1.7061(4) 0.5436(3) 0.067(4) Uani 1 1 d D
H43A H 0.2047 1.6635 0.5192 0.080 Uiso 1 1 calc R
H43B H 0.1566 1.6865 0.5576 0.080 Uiso 1 1 calc R
N7 N 0.1443(4) 1.8968(4) 0.51458(19) 0.051(2) Uani 1 1 d D
N8 N 0.1671(4) 1.7732(3) 0.5244(2) 0.051(3) Uani 1 1 d D
C44 C 0.1900(6) 1.8525(4) 0.5396(3) 0.063(4) Uani 1 1 d D
H44A H 0.2328 1.8732 0.5646 0.075 Uiso 1 1 calc R
C45 C 0.0899(5) 1.8429(4) 0.4800(2) 0.046(3) Uani 1 1 d D
C46 C 0.0272(5) 1.8572(5) 0.4446(2) 0.056(3) Uani 1 1 d D
H46A H 0.0166 1.9085 0.4404 0.067 Uiso 1 1 calc R
C47 C -0.0179(6) 1.7903(4) 0.4162(2) 0.055(3) Uani 1 1 d D
H47A H -0.0598 1.7970 0.3921 0.066 Uiso 1 1 calc R
C48 C -0.0032(6) 1.7135(5) 0.4223(3) 0.060(3) Uiso 1 1 d D
H48A H -0.0360 1.6706 0.4025 0.072 Uiso 1 1 calc R
C49 C 0.0596(6) 1.6989(5) 0.4571(2) 0.054(3) Uani 1 1 d D
H49A H 0.0720 1.6476 0.4603 0.065 Uiso 1 1 calc R
C50 C 0.1012(5) 1.7653(4) 0.4861(2) 0.048(3) Uani 1 1 d D
C51 C 0.3481(7) 1.7680(5) 0.7089(2) 0.103(5) Uani 1 1 d D
H51A H 0.3059 1.7310 0.7113 0.124 Uiso 1 1 calc R
H51B H 0.3996 1.7548 0.7261 0.124 Uiso 1 1 calc R
N9 N 0.3210(5) 1.9805(4) 0.74159(19) 0.063(3) Uani 1 1 d D
N10 N 0.3321(4) 1.8495(3) 0.72884(17) 0.048(2) Uani 1 1 d D
C52 C 0.3386(6) 1.9153(4) 0.7144(2) 0.057(3) Uani 1 1 d D
H52A H 0.3542 1.9167 0.6873 0.069 Uiso 1 1 calc R
C53 C 0.2945(5) 1.9530(4) 0.7759(2) 0.047(3) Uani 1 1 d D
C54 C 0.2665(6) 1.9928(5) 0.8119(2) 0.062(4) Uani 1 1 d D
H54A H 0.2622 2.0476 0.8174 0.074 Uiso 1 1 calc R
C55 C 0.2451(7) 1.9463(5) 0.8392(3) 0.093(5) Uani 1 1 d D
H55A H 0.2262 1.9718 0.8643 0.112 Uiso 1 1 calc R
C56 C 0.2493(6) 1.8650(5) 0.8327(3) 0.069(4) Uani 1 1 d D
H56A H 0.2332 1.8376 0.8529 0.083 Uiso 1 1 calc R
C57 C 0.2784(6) 1.8227(5) 0.7949(2) 0.057(3) Uani 1 1 d D
H57A H 0.2831 1.7679 0.7890 0.069 Uiso 1 1 calc R
C58 C 0.2984(5) 1.8715(4) 0.76837(19) 0.057(3) Uani 1 1 d D
C59 C 0.5023(4) 1.7242(5) 0.5845(3) 0.061(4) Uani 1 1 d D
H59A H 0.5359 1.6963 0.6055 0.073 Uiso 1 1 calc R
H59B H 0.4914 1.6900 0.5541 0.073 Uiso 1 1 calc R
N11 N 0.5721(4) 1.9159(4) 0.5718(2) 0.052(2) Uani 1 1 d D
N12 N 0.5475(3) 1.7972(3) 0.5841(2) 0.054(2) Uani 1 1 d D
C60 C 0.5190(5) 1.8638(4) 0.5736(3) 0.065(3) Uani 1 1 d D
H60A H 0.4638 1.8720 0.5680 0.078 Uiso 1 1 calc R
C61 C 0.6452(4) 1.8804(4) 0.5824(2) 0.064(3) Uani 1 1 d D
C62 C 0.7304(4) 1.9097(5) 0.5878(2) 0.066(3) Uani 1 1 d D
H62A H 0.7431 1.9600 0.5832 0.079 Uiso 1 1 calc R
C63 C 0.7892(5) 1.8609(5) 0.5995(2) 0.080(4) Uani 1 1 d D
H63A H 0.8432 1.8779 0.6029 0.096 Uiso 1 1 calc R
C64 C 0.7707(5) 1.7858(5) 0.6068(3) 0.071(4) Uani 1 1 d D
H64A H 0.8138 1.7553 0.6155 0.085 Uiso 1 1 calc R
C65 C 0.6907(4) 1.7522(5) 0.6017(3) 0.069(3) Uani 1 1 d D
H65A H 0.6786 1.7009 0.6051 0.082 Uiso 1 1 calc R
C66 C 0.6306(4) 1.8081(4) 0.5908(2) 0.058(3) Uani 1 1 d D
O1W O -0.2296(11) 0.9612(10) -0.2515(5) 0.087(5) Uiso 0.50 1 d P
O2W O 0.3814(11) 1.5423(11) 0.6147(5) 0.089(5) Uiso 0.50 1 d P
O3W O 0.5795(11) 1.8085(11) 0.7916(5) 0.088(5) Uiso 0.50 1 d P
O4W O 0.4003(11) 1.5730(11) 0.6949(5) 0.089(5) Uiso 0.50 1 d P
O5W O -0.0297(12) 1.4321(12) -0.2003(6) 0.105(6) Uiso 0.50 1 d P
O6W O 0.0158(15) 1.3863(15) -0.2639(7) 0.137(8) Uiso 0.50 1 d P
O7W O 0.0159(17) 1.3946(17) -0.2221(8) 0.153(9) Uiso 0.50 1 d P
O8W O -0.3020(18) 0.9636(17) -0.2847(8) 0.165(10) Uiso 0.50 1 d P
O9W O 0.5120(16) 2.5058(15) 0.8110(7) 0.143(8) Uiso 0.50 1 d P
O10W O 0.7334(18) 1.8506(17) 0.8478(8) 0.159(9) Uiso 0.50 1 d P
O11W O 0.7078(18) 1.7752(17) 0.8032(8) 0.163(10) Uiso 0.50 1 d P
O12W O -0.0284(18) 1.9710(18) 0.2788(9) 0.167(10) Uiso 0.50 1 d P
O13W O -0.1155(18) 0.9355(17) -0.2272(8) 0.162(10) Uiso 0.50 1 d P
O14W O 0.4117(15) 1.5618(14) 0.6621(7) 0.126(7) Uiso 0.50 1 d P
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'
I I -0.4742 1.8119 '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'
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_3
N1 Cu1 N7 162.4(3) .
N1 Cu1 I2 97.60(19) .
N7 Cu1 I2 97.85(18) .
N3 Cu2 N9 159.8(3) .
N5 Cu3 N11 162.0(3) .
I1 Cu4 I2 127.81(6) .
I1 Cu4 I3 114.19(7) .
I2 Cu4 I3 118.01(5) .
N13 Cu5 N23 157.0(3) .
N13 Cu5 I4 97.4(2) .
N23 Cu5 I4 102.1(2) .
N15 Cu6 N19 154.7(3) .
N15 Cu6 I6 97.5(2) .
N19 Cu6 I6 100.8(2) .
N17 Cu7 N21 159.1(3) .
I6 Cu8 I5 121.64(7) .
I6 Cu8 I4 120.79(7) .
I5 Cu8 I4 117.57(7) .
I9 Cu9 I10 121.94(14) .
I9 Cu9 I7 123.23(13) .
I10 Cu9 I7 114.79(15) .
I9 Cu9 Cu10 167.71(17) .
I10 Cu9 Cu10 58.17(10) .
I7 Cu9 Cu10 58.82(9) .
I10 Cu10 I8 126.19(9) .
I10 Cu10 I7 117.69(10) .
I8 Cu10 I7 115.75(9) .
I10 Cu10 Cu9 59.72(9) .
I8 Cu10 Cu9 169.67(13) .
I7 Cu10 Cu9 60.30(9) .
I10 Cu10 Cu11 162.76(13) .
I8 Cu10 Cu11 60.04(9) .
I7 Cu10 Cu11 56.91(9) .
Cu9 Cu10 Cu11 117.19(12) .
I7 Cu11 I8 111.59(12) .
I7 Cu11 Cu10 57.39(9) .
I8 Cu11 Cu10 55.31(8) .
I7 Cu11 I11 124.33(11) .
I8 Cu11 I11 124.04(14) .
Cu10 Cu11 I11 172.17(15) .
Cu4 I2 Cu1 75.06(5) .
Cu8 I4 Cu5 76.50(6) .
Cu8 I6 Cu6 74.80(6) .
Cu11 I7 Cu10 65.70(9) .
Cu11 I7 Cu9 126.55(11) .
Cu10 I7 Cu9 60.88(10) .
Cu10 I8 Cu11 64.66(10) .
Cu10 I10 Cu9 62.11(10) .
Cu11 I11 Cu11 180.000(1) 2_686
C72 C67 C68 119.9(6) .
C72 C67 C76 116.4(7) .
C68 C67 C76 123.5(7) .
C69 C68 C67 120.2(6) .
C69 C68 C74 119.7(7) .
C67 C68 C74 119.9(6) .
C68 C69 C70 120.0(6) .
C68 C69 C84 121.8(7) .
C70 C69 C84 118.2(6) .
C71 C70 C69 119.5(6) .
C71 C70 C75 119.1(7) .
C69 C70 C75 121.3(7) .
C70 C71 C72 118.3(7) .
C70 C71 C92 119.5(7) .
C72 C71 C92 122.2(7) .
C67 C72 C71 122.0(6) .
C67 C72 C73 119.0(7) .
C71 C72 C73 118.9(8) .
N14 C76 C67 114.3(7) .
C77 N13 C78 104.4(6) .
C77 N13 Cu5 125.5(6) .
C78 N13 Cu5 130.1(5) .
C77 N14 C83 109.6(6) .
C77 N14 C76 127.2(7) .
C83 N14 C76 123.1(6) .
N14 C77 N13 112.3(7) .
C79 C78 C83 120.3(7) .
C79 C78 N13 131.0(6) .
C83 C78 N13 108.7(6) .
C78 C79 C80 115.0(7) .
C81 C80 C79 125.1(9) .
C80 C81 C82 119.7(9) .
C83 C82 C81 116.3(7) .
C82 C83 N14 131.7(6) .
C82 C83 C78 123.5(7) .
N14 C83 C78 104.8(6) .
N16 C84 C69 112.2(6) .
C85 N15 C86 105.8(6) .
C85 N15 Cu6 124.4(5) .
C86 N15 Cu6 129.8(5) .
C85 N16 C91 106.2(6) .
C85 N16 C84 130.8(7) .
C91 N16 C84 123.0(6) .
N15 C85 N16 115.1(7) .
C87 C86 N15 131.1(7) .
C87 C86 C91 121.4(6) .
N15 C86 C91 107.6(6) .
C88 C87 C86 116.9(8) .
C89 C88 C87 120.1(9) .
C88 C89 C90 127.2(8) .
C89 C90 C91 113.6(8) .
C90 C91 N16 133.9(7) .
C90 C91 C86 120.8(7) .
N16 C91 C86 105.3(5) .
N18 C92 C71 115.3(6) .
C93 N17 C94 105.2(6) .
C93 N17 Cu7 127.4(5) .
C94 N17 Cu7 127.4(5) .
C93 N18 C99 106.5(6) .
C93 N18 C92 129.7(7) .
C99 N18 C92 123.8(5) .
N17 C93 N18 113.3(7) .
C99 C94 N17 109.8(6) .
C99 C94 C95 116.7(6) .
N17 C94 C95 133.4(6) .
C94 C95 C96 119.3(7) .
C97 C96 C95 121.5(9) .
C96 C97 C98 122.3(8) .
C99 C98 C97 115.6(7) .
C98 C99 C94 124.6(7) .
C98 C99 N18 130.3(6) .
C94 C99 N18 104.9(5) .
C6 C1 C2 119.2(6) .
C6 C1 C10 118.8(6) .
C2 C1 C10 121.9(7) .
C3 C2 C1 121.3(6) .
C3 C2 C8 118.4(6) .
C1 C2 C8 120.3(6) .
C2 C3 C4 120.1(6) .
C2 C3 C18 119.6(7) .
C4 C3 C18 119.6(6) .
C5 C4 C3 118.3(5) .
C5 C4 C9 119.3(7) .
C3 C4 C9 122.3(6) .
C4 C5 C6 120.5(6) .
C4 C5 C26 117.5(6) .
C6 C5 C26 121.6(6) .
C1 C6 C5 120.6(6) .
C1 C6 C7 118.6(7) .
C5 C6 C7 120.7(7) .
N2 C10 C1 114.7(7) .
C11 N1 C12 104.5(6) .
C11 N1 Cu1 126.8(5) .
C12 N1 Cu1 128.7(5) .
C11 N2 C17 109.6(6) .
C11 N2 C10 126.7(6) .
C17 N2 C10 123.2(6) .
N2 C11 N1 112.2(6) .
C13 C12 C17 120.6(6) .
C13 C12 N1 130.6(7) .
C17 C12 N1 108.8(5) .
C12 C13 C14 116.7(7) .
C15 C14 C13 122.5(7) .
C14 C15 C16 120.9(7) .
C17 C16 C15 117.0(7) .
C16 C17 N2 132.7(7) .
C16 C17 C12 122.2(6) .
N2 C17 C12 104.7(6) .
N4 C18 C3 111.2(6) .
C19 N3 C20 104.2(6) .
C19 N3 Cu2 125.6(6) .
C20 N3 Cu2 130.1(6) .
C19 N4 C25 106.4(6) .
C19 N4 C18 130.4(7) .
C25 N4 C18 122.8(6) .
N3 C19 N4 116.1(7) .
C21 C20 C25 120.4(6) .
C21 C20 N3 130.7(7) .
C25 C20 N3 108.9(6) .
C22 C21 C20 116.7(8) .
C23 C22 C21 121.4(8) .
C22 C23 C24 125.9(8) .
C23 C24 C25 112.8(8) .
C24 C25 N4 133.4(7) .
C24 C25 C20 122.1(7) .
N4 C25 C20 104.4(6) .
N6 C26 C5 110.7(6) .
C27 N5 C28 105.1(6) .
C27 N5 Cu3 127.6(5) .
C28 N5 Cu3 127.1(5) .
C27 N6 C33 105.9(6) .
C27 N6 C26 130.7(6) .
C33 N6 C26 123.4(6) .
N5 C27 N6 114.2(7) .
C33 C28 N5 109.0(6) .
C33 C28 C29 117.7(6) .
N5 C28 C29 133.1(6) .
C28 C29 C30 120.0(8) .
C31 C30 C29 118.6(8) .
C30 C31 C32 124.8(8) .
C33 C32 C31 115.2(8) .
C32 C33 C28 123.5(7) .
C32 C33 N6 130.6(7) .
C28 C33 N6 105.8(6) .
C101 C100 C105 116.4(6) .
C101 C100 C109 120.9(7) .
C105 C100 C109 122.3(7) .
C102 C101 C100 120.7(6) .
C102 C101 C107 121.3(7) .
C100 C101 C107 117.9(6) .
C103 C102 C101 121.5(7) .
C103 C102 C117 118.0(6) .
C101 C102 C117 120.1(7) .
C102 C103 C104 117.1(6) .
C102 C103 C108 121.0(7) .
C104 C103 C108 121.4(7) .
C105 C104 C103 123.3(6) .
C105 C104 C125 118.4(7) .
C103 C104 C125 118.2(6) .
C104 C105 C100 120.7(7) .
C104 C105 C106 123.6(7) .
C100 C105 C106 115.4(6) .
N20 C109 C100 111.7(6) .
C110 N19 C111 106.1(6) .
C110 N19 Cu6 127.0(6) .
C111 N19 Cu6 126.8(5) .
C110 N20 C116 106.7(6) .
C110 N20 C109 126.1(7) .
C116 N20 C109 127.1(6) .
N19 C110 N20 112.4(7) .
C116 C111 C112 121.2(7) .
C116 C111 N19 108.9(6) .
C112 C111 N19 129.9(7) .
C113 C112 C111 114.9(7) .
C112 C113 C114 123.2(8) .
C115 C114 C113 120.7(8) .
C116 C115 C114 116.6(8) .
C115 C116 C111 123.3(7) .
C115 C116 N20 130.8(7) .
C111 C116 N20 105.9(6) .
N22 C117 C102 112.0(7) .
C118 N21 C119 106.2(6) .
C118 N21 Cu7 124.9(6) .
C119 N21 Cu7 128.9(5) .
C118 N22 C124 106.5(6) .
C118 N22 C117 128.7(7) .
C124 N22 C117 124.7(6) .
N22 C118 N21 113.8(8) .
C120 C119 N21 133.6(6) .
C120 C119 C124 118.2(7) .
N21 C119 C124 107.8(6) .
C119 C120 C121 118.2(7) .
C120 C121 C122 124.4(9) .
C121 C122 C123 119.1(8) .
C124 C123 C122 113.6(7) .
C123 C124 C119 126.0(7) .
C123 C124 N22 128.2(6) .
C119 C124 N22 105.4(6) .
N24 C125 C104 111.6(6) .
C126 N23 C127 105.7(5) .
C126 N23 Cu5 127.0(5) .
C127 N23 Cu5 127.0(5) .
C126 N24 C132 104.2(5) .
C126 N24 C125 127.4(6) .
C132 N24 C125 128.2(5) .
N23 C126 N24 114.3(6) .
C132 C127 N23 108.6(6) .
C132 C127 C128 121.5(5) .
N23 C127 C128 129.4(5) .
C129 C128 C127 115.2(6) .
C128 C129 C130 122.6(8) .
C129 C130 C131 124.7(7) .
C130 C131 C132 110.8(6) .
C127 C132 N24 107.2(5) .
C127 C132 C131 124.6(7) .
N24 C132 C131 128.0(6) .
C35 C34 C39 117.0(5) .
C35 C34 C43 120.8(7) .
C39 C34 C43 122.0(6) .
C34 C35 C36 120.5(6) .
C34 C35 C41 119.8(6) .
C36 C35 C41 119.8(6) .
C37 C36 C35 121.5(6) .
C37 C36 C51 120.5(6) .
C35 C36 C51 117.7(7) .
C36 C37 C38 116.6(5) .
C36 C37 C42 121.6(6) .
C38 C37 C42 121.8(7) .
C39 C38 C37 124.3(6) .
C39 C38 C59 118.6(6) .
C37 C38 C59 116.9(5) .
C38 C39 C34 120.1(6) .
C38 C39 C40 123.0(7) .
C34 C39 C40 117.0(6) .
N8 C43 C34 112.4(6) .
C44 N7 C45 105.6(6) .
C44 N7 Cu1 124.7(5) .
C45 N7 Cu1 129.5(5) .
C44 N8 C50 107.3(6) .
C44 N8 C43 129.7(6) .
C50 N8 C43 122.9(6) .
N7 C44 N8 112.2(7) .
C50 C45 N7 110.0(6) .
C50 C45 C46 120.0(6) .
N7 C45 C46 129.9(7) .
C47 C46 C45 115.9(7) .
C46 C47 C48 122.6(7) .
C47 C48 C49 121.8(7) .
C50 C49 C48 115.1(7) .
C49 C50 C45 124.3(6) .
C49 C50 N8 130.6(7) .
C45 C50 N8 104.8(5) .
N10 C51 C36 111.6(6) .
C52 N9 C53 105.1(6) .
C52 N9 Cu2 124.6(5) .
C53 N9 Cu2 130.1(5) .
C52 N10 C58 105.0(6) .
C52 N10 C51 129.9(7) .
C58 N10 C51 124.9(6) .
N10 C52 N9 114.7(7) .
C54 C53 C58 120.7(7) .
C54 C53 N9 130.7(7) .
C58 C53 N9 108.6(6) .
C53 C54 C55 115.1(7) .
C54 C55 C56 125.5(8) .
C55 C56 C57 119.7(8) .
C58 C57 C56 112.6(7) .
C57 C58 C53 126.3(6) .
C57 C58 N10 127.3(6) .
C53 C58 N10 106.3(6) .
N12 C59 C38 114.1(6) .
C60 N11 C61 103.8(6) .
C60 N11 Cu3 129.7(5) .
C61 N11 Cu3 125.8(5) .
C60 N12 C66 105.3(6) .
C60 N12 C59 128.4(6) .
C66 N12 C59 126.1(6) .
N11 C60 N12 115.3(7) .
C66 C61 N11 109.5(6) .
C66 C61 C62 118.6(6) .
N11 C61 C62 131.8(7) .
C63 C62 C61 117.7(7) .
C62 C63 C64 121.5(8) .
C63 C64 C65 124.7(8) .
C64 C65 C66 111.3(7) .
C61 C66 N12 106.1(6) .
C61 C66 C65 126.0(7) .
N12 C66 C65 127.8(6) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.868(7) .
Cu1 N7 1.888(6) .
Cu1 I2 3.1061(15) .
Cu2 N3 1.877(7) .
Cu2 N9 1.894(7) .
Cu3 N5 1.891(7) .
Cu3 N11 1.915(6) .
Cu4 I1 2.5173(15) .
Cu4 I2 2.5271(19) .
Cu4 I3 2.5364(18) .
Cu5 N13 1.895(6) .
Cu5 N23 1.947(6) .
Cu5 I4 3.006(2) .
Cu6 N15 1.899(7) .
Cu6 N19 1.934(6) .
Cu6 I6 3.004(2) .
Cu7 N17 1.902(6) .
Cu7 N21 1.909(7) .
Cu8 I6 2.5161(19) .
Cu8 I5 2.5327(19) .
Cu8 I4 2.5380(19) .
Cu9 I9 2.504(5) .
Cu9 I10 2.605(3) .
Cu9 I7 2.651(4) .
Cu9 Cu10 2.666(5) .
Cu10 I10 2.563(3) .
Cu10 I8 2.570(3) .
Cu10 I7 2.611(2) .
Cu10 Cu11 2.825(4) .
Cu11 I7 2.597(4) .
Cu11 I8 2.708(3) .
Cu11 I11 2.899(3) .
I11 Cu11 2.899(3) 2_686
C67 C72 1.363(10) .
C67 C68 1.381(9) .
C67 C76 1.522(10) .
C68 C69 1.373(9) .
C68 C74 1.510(11) .
C69 C70 1.427(10) .
C69 C84 1.505(9) .
C70 C71 1.383(9) .
C70 C75 1.504(11) .
C71 C72 1.401(9) .
C71 C92 1.524(11) .
C72 C73 1.515(10) .
C76 N14 1.427(9) .
N13 C77 1.345(9) .
N13 C78 1.420(9) .
N14 C77 1.327(10) .
N14 C83 1.376(9) .
C78 C79 1.361(10) .
C78 C83 1.412(9) .
C79 C80 1.386(11) .
C80 C81 1.367(11) .
C81 C82 1.380(11) .
C82 C83 1.357(10) .
C84 N16 1.447(10) .
N15 C85 1.303(11) .
N15 C86 1.428(8) .
N16 C85 1.348(9) .
N16 C91 1.426(9) .
C86 C87 1.380(10) .
C86 C91 1.429(10) .
C87 C88 1.371(10) .
C88 C89 1.350(11) .
C89 C90 1.362(11) .
C90 C91 1.395(9) .
C92 N18 1.453(9) .
N17 C93 1.303(10) .
N17 C94 1.385(8) .
N18 C93 1.340(8) .
N18 C99 1.401(9) .
C94 C99 1.376(8) .
C94 C95 1.385(11) .
C95 C96 1.387(10) .
C96 C97 1.314(11) .
C97 C98 1.384(12) .
C98 C99 1.370(8) .
C1 C6 1.364(10) .
C1 C2 1.391(8) .
C1 C10 1.517(9) .
C2 C3 1.366(8) .
C2 C8 1.498(11) .
C3 C4 1.413(9) .
C3 C18 1.505(8) .
C4 C5 1.385(8) .
C4 C9 1.497(10) .
C5 C6 1.399(8) .
C5 C26 1.538(10) .
C6 C7 1.517(9) .
C10 N2 1.429(9) .
N1 C11 1.350(9) .
N1 C12 1.426(9) .
N2 C11 1.328(9) .
N2 C17 1.386(8) .
C12 C13 1.373(9) .
C12 C17 1.410(9) .
C13 C14 1.391(11) .
C14 C15 1.374(10) .
C15 C16 1.390(10) .
C16 C17 1.362(10) .
C18 N4 1.442(10) .
N3 C19 1.303(11) .
N3 C20 1.429(9) .
N4 C19 1.340(9) .
N4 C25 1.422(10) .
C20 C21 1.377(10) .
C20 C25 1.428(10) .
C21 C22 1.369(10) .
C22 C23 1.346(11) .
C23 C24 1.373(12) .
C24 C25 1.393(10) .
C26 N6 1.460(9) .
N5 C27 1.310(10) .
N5 C28 1.390(8) .
N6 C27 1.329(9) .
N6 C33 1.403(8) .
C28 C33 1.378(9) .
C28 C29 1.395(10) .
C29 C30 1.397(11) .
C30 C31 1.317(11) .
C31 C32 1.394(11) .
C32 C33 1.369(10) .
C100 C101 1.417(10) .
C100 C105 1.440(9) .
C100 C109 1.481(9) .
C101 C102 1.408(9) .
C101 C107 1.553(10) .
C102 C103 1.372(9) .
C102 C117 1.507(10) .
C103 C104 1.415(10) .
C103 C108 1.525(10) .
C104 C105 1.333(9) .
C104 C125 1.543(10) .
C105 C106 1.538(11) .
C109 N20 1.435(9) .
N19 C110 1.322(10) .
N19 C111 1.405(9) .
N20 C110 1.369(9) .
N20 C116 1.402(9) .
C111 C116 1.398(9) .
C111 C112 1.401(10) .
C112 C113 1.388(11) .
C113 C114 1.397(11) .
C114 C115 1.391(11) .
C115 C116 1.357(10) .
C117 N22 1.462(8) .
N21 C118 1.339(9) .
N21 C119 1.388(10) .
N22 C118 1.291(9) .
N22 C124 1.440(9) .
C119 C120 1.351(10) .
C119 C124 1.393(8) .
C120 C121 1.359(11) .
C121 C122 1.370(10) .
C122 C123 1.439(11) .
C123 C124 1.369(10) .
C125 N24 1.456(8) .
N23 C126 1.265(9) .
N23 C127 1.383(8) .
N24 C126 1.338(8) .
N24 C132 1.390(9) .
C127 C132 1.335(8) .
C127 C128 1.475(10) .
C128 C129 1.347(9) .
C129 C130 1.388(10) .
C130 C131 1.439(11) .
C131 C132 1.444(8) .
C34 C35 1.414(8) .
C34 C39 1.445(9) .
C34 C43 1.480(9) .
C35 C36 1.419(8) .
C35 C41 1.536(11) .
C36 C37 1.379(9) .
C36 C51 1.512(9) .
C37 C38 1.420(8) .
C37 C42 1.518(10) .
C38 C39 1.331(8) .
C38 C59 1.548(10) .
C39 C40 1.523(9) .
C43 N8 1.448(9) .
N7 C44 1.328(10) .
N7 C45 1.396(8) .
N8 C44 1.363(9) .
N8 C50 1.408(8) .
C45 C50 1.395(9) .
C45 C46 1.403(10) .
C46 C47 1.384(10) .
C47 C48 1.389(10) .
C48 C49 1.394(10) .
C49 C50 1.361(9) .
C51 N10 1.465(9) .
N9 C52 1.334(9) .
N9 C53 1.390(10) .
N10 C52 1.305(9) .
N10 C58 1.438(9) .
C53 C54 1.359(10) .
C53 C58 1.376(9) .
C54 C55 1.363(12) .
C55 C56 1.376(11) .
C56 C57 1.430(11) .
C57 C58 1.365(10) .
C59 N12 1.457(9) .
N11 C60 1.271(10) .
N11 C61 1.394(9) .
N12 C60 1.324(9) .
N12 C66 1.378(8) .
C61 C66 1.344(10) .
C61 C62 1.480(9) .
C62 C63 1.350(11) .
C63 C64 1.393(11) .
C64 C65 1.423(11) .
C65 C66 1.447(10) .
