#------------------------------------------------------------------------------
#$Date: 2015-06-04 06:32:09 +0300 (Thu, 04 Jun 2015) $
#$Revision: 137844 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/31/4513156.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_4513156
loop_
_publ_author_name
'Abrahams, Brendan F.'
'Elliott, Robert W.'
'Hudson, Timothy A.'
'Robson, Richard'
'Sutton, Ashley L.'
_publ_section_title
;
 New CuI2(TCNQ--II) and CuI2(F4TCNQ--II) Coordination Polymers
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2437
_journal_paper_doi               10.1021/acs.cgd.5b00220
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C80 H120 Cu6 N28'
_chemical_formula_weight         1855.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 101.899(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.6921(4)
_cell_length_b                   23.3690(6)
_cell_length_c                   22.3956(6)
_cell_measurement_reflns_used    17250
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      73.9715
_cell_measurement_theta_min      2.7608
_cell_volume                     9572.5(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.2273
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_laue_measured_fraction_full 0.995
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            47706
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.497
_diffrn_reflns_theta_min         2.764
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.878
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.453
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using
 a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       needle
_exptl_crystal_F_000             3880
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1050
_refine_ls_number_reflns         17235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0508P)²+7.4070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1195
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13074
_reflns_number_total             17235
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b00220_si_002.cif
_cod_data_source_block           me4en4CH3CN
_cod_database_code               4513156
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C37 C 1.6084(2) 0.18892(17) 0.19302(18) 0.0640(10) Uani 1 1 d . . . . .
H37A H 1.6069 0.1603 0.2235 0.096 Uiso 1 1 calc R U . . .
H37B H 1.6507 0.2127 0.2058 0.096 Uiso 1 1 calc R U . . .
H37C H 1.5651 0.2120 0.1877 0.096 Uiso 1 1 calc R U . . .
C38 C 1.61451(19) 0.20496(15) 0.08899(19) 0.0626(10) Uani 1 1 d . . . . .
H38A H 1.6170 0.1865 0.0512 0.094 Uiso 1 1 calc R U . . .
H38B H 1.5712 0.2281 0.0835 0.094 Uiso 1 1 calc R U . . .
H38C H 1.6568 0.2287 0.1016 0.094 Uiso 1 1 calc R U . . .
C39 C 1.67784(16) 0.12533(15) 0.14374(17) 0.0516(9) Uani 1 1 d . . . . .
H39A H 1.6844 0.1058 0.1827 0.062 Uiso 1 1 calc R U . . .
H39B H 1.7202 0.1496 0.1447 0.062 Uiso 1 1 calc R U . . .
C40 C 1.67440(16) 0.08210(15) 0.09470(18) 0.0552(9) Uani 1 1 d . . . . .
H40A H 1.6737 0.1018 0.0564 0.066 Uiso 1 1 calc R U . . .
H40B H 1.7184 0.0590 0.1036 0.066 Uiso 1 1 calc R U . . .
C41 C 1.6255(2) -0.00180(15) 0.13316(19) 0.0682(11) Uani 1 1 d . . . . .
H41A H 1.5837 -0.0266 0.1282 0.102 Uiso 1 1 calc R U . . .
H41B H 1.6674 -0.0234 0.1277 0.102 Uiso 1 1 calc R U . . .
H41C H 1.6347 0.0146 0.1733 0.102 Uiso 1 1 calc R U . . .
C42 C 1.5989(2) 0.01758(19) 0.02681(18) 0.0712(12) Uani 1 1 d . . . . .
H42A H 1.5571 -0.0072 0.0218 0.107 Uiso 1 1 calc R U . . .
H42B H 1.5903 0.0467 -0.0041 0.107 Uiso 1 1 calc R U . . .
H42C H 1.6412 -0.0043 0.0232 0.107 Uiso 1 1 calc R U . . .
C43 C 0.8772(2) 0.18606(16) 0.09772(17) 0.0636(10) Uani 1 1 d . . . . .
H43A H 0.9176 0.2115 0.1112 0.095 Uiso 1 1 calc R U . . .
H43B H 0.8324 0.2053 0.0998 0.095 Uiso 1 1 calc R U . . .
H43C H 0.8826 0.1529 0.1235 0.095 Uiso 1 1 calc R U . . .
C44 C 0.8734(2) 0.22018(14) -0.00239(16) 0.0667(11) Uani 1 1 d . . . . .
H44A H 0.9186 0.2407 0.0096 0.100 Uiso 0.5 1 calc R U P . .
H44B H 0.8666 0.2098 -0.0447 0.100 Uiso 0.5 1 calc R U P . .
H44C H 0.8336 0.2440 0.0035 0.100 Uiso 0.5 1 calc R U P . .
H44D H 0.8273 0.2223 -0.0306 0.100 Uiso 0.5 1 calc R U P . .
H44E H 0.8793 0.2532 0.0236 0.100 Uiso 0.5 1 calc R U P . .
H44F H 0.9123 0.2190 -0.0245 0.100 Uiso 0.5 1 calc R U P . .
C45 C 0.8121(4) 0.1312(3) 0.0236(4) 0.0376(16) Uani 0.610(15) 1 d . . P A 1
H45A H 0.7676 0.1535 0.0197 0.045 Uiso 0.610(15) 1 calc R U P A 1
H45B H 0.8146 0.1045 0.0571 0.045 Uiso 0.610(15) 1 calc R U P A 1
C46 C 0.8128(3) 0.0977(3) -0.0380(3) 0.0325(16) Uani 0.610(15) 1 d . . P A 1
H46A H 0.7682 0.0756 -0.0501 0.039 Uiso 0.610(15) 1 calc R U P A 1
H46B H 0.8160 0.1245 -0.0704 0.039 Uiso 0.610(15) 1 calc R U P A 1
C46' C 0.8143(6) 0.0814(6) -0.0090(8) 0.057(4) Uani 0.390(15) 1 d . . P A 2
H46C H 0.7710 0.0675 -0.0369 0.068 Uiso 0.610(15) 1 calc R U P A 2
H46D H 0.8124 0.0677 0.0315 0.068 Uiso 0.610(15) 1 calc R U P A 2
C45' C 0.8130(6) 0.1375(7) -0.0088(10) 0.065(5) Uani 0.390(15) 1 d . . P A 2
H45C H 0.7673 0.1495 0.0013 0.078 Uiso 0.390(15) 1 calc R U P A 2
H45D H 0.8126 0.1506 -0.0499 0.078 Uiso 0.390(15) 1 calc R U P A 2
C47 C 0.8745(2) 0.00350(16) 0.00339(17) 0.0674(11) Uani 1 1 d . . . . .
H47A H 0.9140 -0.0207 -0.0025 0.101 Uiso 1 1 calc R U . . .
H47B H 0.8779 0.0098 0.0462 0.101 Uiso 1 1 calc R U . . .
H47C H 0.8288 -0.0147 -0.0136 0.101 Uiso 1 1 calc R U . . .
C48 C 0.88721(19) 0.04718(14) -0.08917(14) 0.0511(8) Uani 1 1 d . . . . .
H48A H 0.8901 0.0830 -0.1096 0.077 Uiso 1 1 calc R U . . .
H48B H 0.9311 0.0256 -0.0884 0.077 Uiso 1 1 calc R U . . .
H48C H 0.8459 0.0258 -0.1106 0.077 Uiso 1 1 calc R U . . .
C49 C 1.63454(18) 0.00124(13) 0.45719(16) 0.0518(9) Uani 1 1 d . . . . .
H49A H 1.6422 0.0141 0.4183 0.078 Uiso 1 1 calc R U . . .
H49B H 1.6773 -0.0186 0.4783 0.078 Uiso 1 1 calc R U . . .
H49C H 1.5933 -0.0241 0.4513 0.078 Uiso 1 1 calc R U . . .
C50 C 1.60908(18) 0.03031(15) 0.55297(15) 0.0523(9) Uani 1 1 d . . . . .
H50A H 1.5999 0.0624 0.5771 0.079 Uiso 1 1 calc R U . . .
H50B H 1.5679 0.0049 0.5468 0.079 Uiso 1 1 calc R U . . .
H50C H 1.6519 0.0104 0.5738 0.079 Uiso 1 1 calc R U . . .
C53 C 1.62147(19) 0.21078(13) 0.46941(15) 0.0494(8) Uani 1 1 d . . . . .
H53A H 1.5778 0.2331 0.4570 0.074 Uiso 1 1 calc R U . . .
H53B H 1.6252 0.1983 0.5108 0.074 Uiso 1 1 calc R U . . .
H53C H 1.6633 0.2337 0.4667 0.074 Uiso 1 1 calc R U . . .
C54 C 1.61264(19) 0.18011(14) 0.36609(14) 0.0478(8) Uani 1 1 d . . . . .
H54A H 1.6107 0.1475 0.3397 0.072 Uiso 1 1 calc R U . . .
H54B H 1.5689 0.2024 0.3538 0.072 Uiso 1 1 calc R U . . .
H54C H 1.6544 0.2031 0.3634 0.072 Uiso 1 1 calc R U . . .
C55 C 0.88441(17) 0.19693(14) 0.38504(16) 0.0492(8) Uani 1 1 d . . . . .
H55A H 0.8853 0.1775 0.4229 0.074 Uiso 1 1 calc R U . . .
H55B H 0.9269 0.2209 0.3889 0.074 Uiso 1 1 calc R U . . .
H55C H 0.8412 0.2201 0.3750 0.074 Uiso 1 1 calc R U . . .
C59 C 0.91413(17) 0.00952(14) 0.44223(15) 0.0487(8) Uani 1 1 d . . . . .
H59A H 0.9272 0.0390 0.4723 0.073 Uiso 1 1 calc R U . . .
H59B H 0.8743 -0.0125 0.4512 0.073 Uiso 1 1 calc R U . . .
H59C H 0.9554 -0.0150 0.4428 0.073 Uiso 1 1 calc R U . . .
C61 C 1.59344(18) 0.26199(17) 0.88010(17) 0.0635(11) Uani 1 1 d . . . . .
H61A H 1.5751 0.2359 0.9065 0.095 Uiso 1 1 calc R U . . .
H61B H 1.6346 0.2824 0.9031 0.095 Uiso 1 1 calc R U . . .
H61C H 1.5557 0.2887 0.8629 0.095 Uiso 1 1 calc R U . . .
C62 C 1.64383(19) 0.26986(14) 0.79127(17) 0.0577(9) Uani 1 1 d . . . . .
H62A H 1.6589 0.2493 0.7588 0.086 Uiso 1 1 calc R U . . .
H62B H 1.6060 0.2965 0.7743 0.086 Uiso 1 1 calc R U . . .
H62C H 1.6848 0.2903 0.8145 0.086 Uiso 1 1 calc R U . . .
C65 C 1.60933(19) 0.06613(14) 0.84093(16) 0.0532(9) Uani 1 1 d . . . . .
H65A H 1.5655 0.0444 0.8268 0.080 Uiso 1 1 calc R U . . .
H65B H 1.6507 0.0408 0.8484 0.080 Uiso 1 1 calc R U . . .
H65C H 1.6061 0.0856 0.8780 0.080 Uiso 1 1 calc R U . . .
C66 C 1.62457(18) 0.07734(14) 0.73791(16) 0.0501(8) Uani 1 1 d . . . . .
H66A H 1.5815 0.0546 0.7243 0.075 Uiso 1 1 calc R U . . .
H66B H 1.6296 0.1043 0.7067 0.075 Uiso 1 1 calc R U . . .
H66C H 1.6667 0.0529 0.7463 0.075 Uiso 1 1 calc R U . . .
C67 C 0.8519(2) 0.26414(15) 0.67066(18) 0.0601(10) Uani 1 1 d . . . . .
H67A H 0.8378 0.2447 0.7042 0.090 Uiso 1 1 calc R U . . .
H67B H 0.8893 0.2917 0.6860 0.090 Uiso 1 1 calc R U . . .
H67C H 0.8103 0.2834 0.6468 0.090 Uiso 1 1 calc R U . . .
C68 C 0.90129(18) 0.25313(18) 0.58149(17) 0.0652(11) Uani 1 1 d . . . . .
H68A H 0.9199 0.2263 0.5560 0.098 Uiso 1 1 calc R U . . .
H68B H 0.8594 0.2724 0.5580 0.098 Uiso 1 1 calc R U . . .
H68C H 0.9385 0.2807 0.5972 0.098 Uiso 1 1 calc R U . . .
C72 C 0.89132(18) 0.05875(14) 0.63059(16) 0.0524(9) Uani 1 1 d . . . . .
H72A H 0.8943 0.0768 0.5927 0.079 Uiso 1 1 calc R U . . .
H72B H 0.9355 0.0377 0.6456 0.079 Uiso 1 1 calc R U . . .
H72C H 0.8503 0.0331 0.6243 0.079 Uiso 1 1 calc R U . . .
C73 C 0.9278(2) -0.02963(15) 0.18213(19) 0.0649(10) Uani 1 1 d . . . . .
H73A H 0.9032 -0.0583 0.1546 0.097 Uiso 1 1 calc R U . . .
H73B H 0.9387 -0.0447 0.2229 0.097 Uiso 1 1 calc R U . . .
H73C H 0.9724 -0.0189 0.1702 0.097 Uiso 1 1 calc R U . . .
C74 C 0.88083(17) 0.02041(15) 0.18007(15) 0.0467(8) Uani 1 1 d . . . . .
C75 C 0.5852(2) -0.04467(17) 0.2901(2) 0.0814(14) Uani 1 1 d . . . . .
H75A H 0.6179 -0.0768 0.2940 0.122 Uiso 1 1 calc R U . . .
H75B H 0.5483 -0.0487 0.2535 0.122 Uiso 1 1 calc R U . . .
H75C H 0.5624 -0.0432 0.3248 0.122 Uiso 1 1 calc R U . . .
C77 C 0.62569(17) 0.00739(15) 0.28699(18) 0.0580(10) Uani 1 1 d . . . . .
C78 C 0.5915(2) 0.28463(16) 0.6182(2) 0.0767(12) Uani 1 1 d . . . . .
H78A H 0.5646 0.2871 0.5769 0.115 Uiso 1 1 calc R U . . .
H78B H 0.6285 0.3138 0.6253 0.115 Uiso 1 1 calc R U . . .
H78C H 0.5588 0.2900 0.6456 0.115 Uiso 1 1 calc R U . . .
C79 C 0.62556(16) 0.22909(15) 0.62852(14) 0.0438(7) Uani 1 1 d . . . . .
C80 C 0.9004(2) 0.29344(17) 0.8457(2) 0.0854(14) Uani 1 1 d . . . . .
H80A H 0.9261 0.2979 0.8872 0.128 Uiso 1 1 calc R U . . .
H80B H 0.8610 0.3206 0.8371 0.128 Uiso 1 1 calc R U . . .
H80C H 0.9333 0.3000 0.8187 0.128 Uiso 1 1 calc R U . . .
C81 C 0.87130(16) 0.23624(15) 0.83678(15) 0.0441(7) Uani 1 1 d . . . . .
N25 N 0.84543(16) 0.05966(14) 0.17759(14) 0.0613(8) Uani 1 1 d . . . . .
N26 N 0.65543(17) 0.04961(14) 0.29417(14) 0.0645(8) Uani 1 1 d . . . . .
N27 N 0.65166(16) 0.18534(14) 0.63598(14) 0.0589(8) Uani 1 1 d . . . . .
N28 N 0.84940(16) 0.19147(13) 0.83081(14) 0.0576(8) Uani 1 1 d . . . . .
C1 C 1.44738(14) 0.07904(11) 0.20918(13) 0.0301(6) Uani 1 1 d . . . . .
C2 C 1.40890(13) 0.07689(11) 0.25646(11) 0.0270(5) Uani 1 1 d . . . . .
C3 C 1.44982(13) 0.07459(11) 0.31575(12) 0.0289(6) Uani 1 1 d . . . . .
C4 C 1.32836(13) 0.07750(10) 0.24434(12) 0.0257(5) Uani 1 1 d . . . . .
C5 C 1.28671(13) 0.08168(11) 0.18487(12) 0.0276(6) Uani 1 1 d . . . . .
H5 H 1.3103 0.0841 0.1522 0.033 Uiso 1 1 calc R U . . .
C6 C 1.21121(13) 0.08222(11) 0.17385(12) 0.0280(6) Uani 1 1 d . . . . .
H6 H 1.1852 0.0849 0.1338 0.034 Uiso 1 1 calc R U . . .
C7 C 1.17263(13) 0.07883(11) 0.22086(12) 0.0258(5) Uani 1 1 d . . . . .
C8 C 1.21419(13) 0.07506(11) 0.28024(12) 0.0286(6) Uani 1 1 d . . . . .
H8 H 1.1905 0.0731 0.3129 0.034 Uiso 1 1 calc R U . . .
C9 C 1.28985(14) 0.07419(11) 0.29148(12) 0.0289(6) Uani 1 1 d . . . . .
H9 H 1.3158 0.0713 0.3315 0.035 Uiso 1 1 calc R U . . .
C10 C 1.09217(13) 0.07967(11) 0.20879(11) 0.0266(5) Uani 1 1 d . . . . .
C11 C 1.05031(13) 0.08294(11) 0.14981(12) 0.0281(6) Uani 1 1 d . . . . .
C12 C 1.05355(13) 0.07876(11) 0.25632(12) 0.0286(6) Uani 1 1 d . . . . .
C13 C 1.45680(14) 0.14388(12) 0.54507(12) 0.0304(6) Uani 1 1 d . . . . .
C14 C 1.41963(13) 0.15606(11) 0.59152(12) 0.0283(6) Uani 1 1 d . . . . .
C15 C 1.46047(14) 0.17107(12) 0.64864(13) 0.0302(6) Uani 1 1 d . . . . .
C16 C 1.33935(14) 0.15281(11) 0.58014(12) 0.0280(6) Uani 1 1 d . . . . .
C17 C 1.29841(13) 0.13992(11) 0.52235(12) 0.0275(6) Uani 1 1 d . . . . .
H17 H 1.3224 0.1335 0.4905 0.033 Uiso 1 1 calc R U . . .
C18 C 1.22290(14) 0.13641(11) 0.51136(12) 0.0285(6) Uani 1 1 d . . . . .
H18 H 1.1973 0.1277 0.4723 0.034 Uiso 1 1 calc R U . . .
C19 C 1.18446(14) 0.14567(11) 0.55747(12) 0.0279(6) Uani 1 1 d . . . . .
C20 C 1.22519(14) 0.15868(12) 0.61547(12) 0.0313(6) Uani 1 1 d . . . . .
H20 H 1.2011 0.1650 0.6473 0.038 Uiso 1 1 calc R U . . .
C21 C 1.30085(14) 0.16230(12) 0.62647(12) 0.0313(6) Uani 1 1 d . . . . .
H21 H 1.3265 0.1712 0.6655 0.038 Uiso 1 1 calc R U . . .
C22 C 1.10419(14) 0.14191(12) 0.54571(12) 0.0299(6) Uani 1 1 d . . . . .
C23 C 1.06437(14) 0.12770(12) 0.48773(13) 0.0310(6) Uani 1 1 d . . . . .
C24 C 1.06425(14) 0.14818(12) 0.59126(13) 0.0326(6) Uani 1 1 d . . . . .
C25 C 1.43292(14) 0.15383(12) -0.12625(13) 0.0331(6) Uani 1 1 d . . . . .
C26 C 1.39346(14) 0.14752(12) -0.08016(12) 0.0301(6) Uani 1 1 d . . . . .
C27 C 1.43456(14) 0.13504(12) -0.02213(13) 0.0321(6) Uani 1 1 d . . . . .
C28 C 1.31353(14) 0.15118(11) -0.09185(12) 0.0288(6) Uani 1 1 d . . . . .
C29 C 1.27222(14) 0.16452(12) -0.14950(12) 0.0321(6) Uani 1 1 d . . . . .
H29 H 1.2960 0.1710 -0.1815 0.038 Uiso 1 1 calc R U . . .
C30 C 1.19681(14) 0.16837(12) -0.16014(12) 0.0319(6) Uani 1 1 d . . . . .
H30 H 1.1710 0.1772 -0.1992 0.038 Uiso 1 1 calc R U . . .
C31 C 1.15857(14) 0.15934(11) -0.11386(12) 0.0284(6) Uani 1 1 d . . . . .
C32 C 1.19958(14) 0.14518(11) -0.05618(12) 0.0302(6) Uani 1 1 d . . . . .
H32 H 1.1757 0.1382 -0.0244 0.036 Uiso 1 1 calc R U . . .
C33 C 1.27502(14) 0.14132(11) -0.04560(12) 0.0305(6) Uani 1 1 d . . . . .
H33 H 1.3007 0.1319 -0.0067 0.037 Uiso 1 1 calc R U . . .
C34 C 1.07848(14) 0.16415(11) -0.12474(12) 0.0290(6) Uani 1 1 d . . . . .
C35 C 1.03746(14) 0.17567(12) -0.18288(13) 0.0302(6) Uani 1 1 d . . . . .
C36 C 1.04112(14) 0.15340(12) -0.07819(12) 0.0329(6) Uani 1 1 d . . . . .
C51 C 1.68328(15) 0.09035(13) 0.50331(14) 0.0404(7) Uani 1 1 d . . . . .
H51A H 1.7283 0.0686 0.5142 0.049 Uiso 1 1 calc R U . . .
H51B H 1.6805 0.1157 0.5371 0.049 Uiso 1 1 calc R U . . .
C52 C 1.68474(15) 0.12550(13) 0.44721(15) 0.0421(7) Uani 1 1 d . . . . .
H52A H 1.7274 0.1502 0.4550 0.051 Uiso 1 1 calc R U . . .
H52B H 1.6890 0.1002 0.4138 0.051 Uiso 1 1 calc R U . . .
C56 C 0.88298(18) 0.18480(14) 0.27865(15) 0.0500(8) Uani 1 1 d . . . . .
H56A H 0.8829 0.1574 0.2467 0.075 Uiso 1 1 calc R U . . .
H56B H 0.8397 0.2080 0.2688 0.075 Uiso 1 1 calc R U . . .
H56C H 0.9254 0.2088 0.2827 0.075 Uiso 1 1 calc R U . . .
C57 C 0.81964(14) 0.11690(12) 0.32991(14) 0.0389(7) Uani 1 1 d . . . . .
H57A H 0.8125 0.0971 0.2910 0.047 Uiso 1 1 calc R U . . .
H57B H 0.7765 0.1399 0.3302 0.047 Uiso 1 1 calc R U . . .
C58 C 0.82866(15) 0.07341(13) 0.38092(15) 0.0409(7) Uani 1 1 d . . . . .
H58A H 0.8349 0.0933 0.4197 0.049 Uiso 1 1 calc R U . . .
H58B H 0.7847 0.0504 0.3761 0.049 Uiso 1 1 calc R U . . .
C60 C 0.87235(17) -0.01020(13) 0.33666(15) 0.0458(8) Uani 1 1 d . . . . .
H60A H 0.8577 0.0061 0.2967 0.069 Uiso 1 1 calc R U . . .
H60B H 0.9138 -0.0347 0.3377 0.069 Uiso 1 1 calc R U . . .
H60C H 0.8327 -0.0321 0.3462 0.069 Uiso 1 1 calc R U . . .
C63 C 1.67410(16) 0.18874(14) 0.85789(14) 0.0446(8) Uani 1 1 d . . . . .
H63A H 1.6613 0.1712 0.8935 0.054 Uiso 1 1 calc R U . . .
H63B H 1.7197 0.2093 0.8712 0.054 Uiso 1 1 calc R U . . .
C64 C 1.68477(15) 0.14273(13) 0.81380(15) 0.0435(7) Uani 1 1 d . . . . .
H64A H 1.6983 0.1601 0.7784 0.052 Uiso 1 1 calc R U . . .
H64B H 1.7245 0.1179 0.8330 0.052 Uiso 1 1 calc R U . . .
C69 C 0.82332(16) 0.17989(14) 0.60728(15) 0.0447(8) Uani 1 1 d . . . . .
H69A H 0.8366 0.1610 0.5725 0.054 Uiso 1 1 calc R U . . .
H69B H 0.7771 0.1993 0.5931 0.054 Uiso 1 1 calc R U . . .
C70 C 0.81432(14) 0.13548(13) 0.65424(14) 0.0383(7) Uani 1 1 d . . . . .
H70A H 0.8007 0.1543 0.6889 0.046 Uiso 1 1 calc R U . . .
H70B H 0.7752 0.1095 0.6366 0.046 Uiso 1 1 calc R U . . .
C71 C 0.87757(17) 0.07436(14) 0.73308(15) 0.0482(8) Uani 1 1 d . . . . .
H71A H 0.9214 0.0527 0.7475 0.072 Uiso 1 1 calc R U . . .
H71B H 0.8723 0.1027 0.7629 0.072 Uiso 1 1 calc R U . . .
H71C H 0.8362 0.0491 0.7266 0.072 Uiso 1 1 calc R U . . .
N1 N 1.47756(12) 0.08091(11) 0.16919(11) 0.0360(5) Uani 1 1 d . . . . .
N2 N 1.48271(11) 0.07416(10) 0.36576(10) 0.0330(5) Uani 1 1 d . . . . .
N3 N 1.01589(11) 0.08607(10) 0.10055(10) 0.0320(5) Uani 1 1 d . . . . .
N4 N 1.02173(11) 0.07792(10) 0.29534(10) 0.0328(5) Uani 1 1 d . . . . .
N5 N 1.48347(12) 0.13371(11) 0.50416(11) 0.0375(6) Uani 1 1 d . . . . .
N6 N 1.49143(12) 0.18407(11) 0.69708(11) 0.0346(5) Uani 1 1 d . . . . .
N7 N 1.03142(12) 0.11544(11) 0.44019(11) 0.0368(6) Uani 1 1 d . . . . .
N8 N 1.03061(12) 0.15309(11) 0.62865(11) 0.0395(6) Uani 1 1 d . . . . .
N9 N 1.46637(12) 0.15822(12) -0.16370(11) 0.0400(6) Uani 1 1 d . . . . .
N10 N 1.46882(12) 0.12399(11) 0.02545(11) 0.0396(6) Uani 1 1 d . . . . .
N11 N 1.00671(12) 0.18485(11) -0.23223(11) 0.0351(5) Uani 1 1 d . . . . .
N12 N 1.01369(12) 0.14430(12) -0.03751(11) 0.0443(6) Uani 1 1 d . . . . .
N13 N 1.61218(12) 0.16149(10) 0.13593(12) 0.0382(6) Uani 1 1 d . . . . .
N14 N 1.61098(13) 0.04445(11) 0.08721(12) 0.0411(6) Uani 1 1 d . . . . .
N15 N 0.87565(13) 0.16853(10) 0.03467(12) 0.0398(6) Uani 1 1 d . . . . .
N16 N 0.87881(12) 0.05794(11) -0.02683(11) 0.0393(6) Uani 1 1 d . . . . .
N17 N 1.62063(12) 0.05075(10) 0.49350(11) 0.0338(5) Uani 1 1 d . . . . .
N18 N 1.61857(12) 0.16070(10) 0.42937(10) 0.0334(5) Uani 1 1 d . . . . .
N19 N 0.89192(12) 0.03568(10) 0.38158(11) 0.0348(5) Uani 1 1 d . . . . .
N20 N 0.88430(12) 0.15468(10) 0.33651(11) 0.0347(5) Uani 1 1 d . . . . .
N21 N 1.61623(12) 0.22974(10) 0.83076(11) 0.0370(6) Uani 1 1 d . . . . .
N22 N 1.61822(13) 0.10844(10) 0.79412(11) 0.0371(6) Uani 1 1 d . . . . .
N23 N 0.88002(12) 0.22248(11) 0.63244(11) 0.0387(6) Uani 1 1 d . . . . .
N24 N 0.88198(12) 0.10270(10) 0.67531(11) 0.0340(5) Uani 1 1 d . . . . .
Cu1 Cu 1.52381(2) 0.10073(2) 0.10342(2) 0.03502(11) Uani 1 1 d . . . . .
Cu2 Cu 0.96495(2) 0.11279(2) 0.02302(2) 0.03328(11) Uani 1 1 d . . . . .
Cu3 Cu 1.53178(2) 0.10260(2) 0.44348(2) 0.03141(10) Uani 1 1 d . . . . .
Cu4 Cu 0.97475(2) 0.09419(2) 0.36128(2) 0.03165(10) Uani 1 1 d . . . . .
Cu5 Cu 1.53189(2) 0.17329(2) 0.78172(2) 0.03262(11) Uani 1 1 d . . . . .
Cu6 Cu 0.96674(2) 0.16897(2) 0.68398(2) 0.03394(11) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
N13 C39 C40 113.3(3) . .
N14 C40 C39 114.0(3) . .
N15 C45 C46 106.9(5) . .
N16 C46 C45 108.0(6) . .
C45' C46' N16 113.2(15) . .
C46' C45' N15 117.5(14) . .
N25 C74 C73 178.4(4) . .
N26 C77 C75 168.4(5) . .
N27 C79 C78 179.2(4) . .
N28 C81 C80 178.8(4) . .
N1 C1 C2 178.4(3) . .
C3 C2 C1 117.2(2) . .
C3 C2 C4 121.1(2) . .
C1 C2 C4 121.7(2) . .
N2 C3 C2 177.8(3) . .
C9 C4 C5 116.8(2) . .
C9 C4 C2 121.7(2) . .
C5 C4 C2 121.5(2) . .
C6 C5 C4 121.2(2) . .
C5 C6 C7 122.2(2) . .
C6 C7 C8 116.7(2) . .
C6 C7 C10 121.9(2) . .
C8 C7 C10 121.5(2) . .
C9 C8 C7 121.4(2) . .
C8 C9 C4 121.9(2) . .
C11 C10 C12 116.4(2) . .
C11 C10 C7 121.9(2) . .
C12 C10 C7 121.7(2) . .
N3 C11 C10 179.3(3) . .
N4 C12 C10 179.9(4) . .
N5 C13 C14 175.8(3) . .
C13 C14 C15 118.3(2) . .
C13 C14 C16 120.5(2) . .
C15 C14 C16 121.2(2) . .
N6 C15 C14 176.8(3) . .
C17 C16 C21 117.1(2) . .
C17 C16 C14 121.1(2) . .
C21 C16 C14 121.8(2) . .
C18 C17 C16 121.5(2) . .
C17 C18 C19 121.5(2) . .
C18 C19 C20 117.3(2) . .
C18 C19 C22 121.4(2) . .
C20 C19 C22 121.3(2) . .
C21 C20 C19 121.2(3) . .
C20 C21 C16 121.4(2) . .
C24 C22 C23 116.3(2) . .
C24 C22 C19 123.0(2) . .
C23 C22 C19 120.6(2) . .
N7 C23 C22 179.3(3) . .
N8 C24 C22 179.3(3) . .
N9 C25 C26 178.7(3) . .
C25 C26 C27 115.9(2) . .
C25 C26 C28 122.5(2) . .
C27 C26 C28 121.6(2) . .
N10 C27 C26 179.0(3) . .
C29 C28 C33 116.8(2) . .
C29 C28 C26 121.8(2) . .
C33 C28 C26 121.3(2) . .
C30 C29 C28 121.6(3) . .
C29 C30 C31 121.6(2) . .
C30 C31 C32 117.1(2) . .
C30 C31 C34 121.8(2) . .
C32 C31 C34 121.1(2) . .
C33 C32 C31 121.2(3) . .
C32 C33 C28 121.7(2) . .
C36 C34 C35 118.0(2) . .
C36 C34 C31 120.9(2) . .
C35 C34 C31 121.0(2) . .
N11 C35 C34 176.5(3) . .
N12 C36 C34 176.4(3) . .
N17 C51 C52 111.6(2) . .
N18 C52 C51 111.9(2) . .
N20 C57 C58 111.4(2) . .
N19 C58 C57 112.0(2) . .
N21 C63 C64 112.3(2) . .
N22 C64 C63 111.7(2) . .
N23 C69 C70 111.8(2) . .
N24 C70 C69 111.7(2) . .
C1 N1 Cu1 168.1(2) . .
C3 N2 Cu3 159.1(2) . .
C11 N3 Cu2 164.4(2) . .
C12 N4 Cu4 167.2(2) . .
C13 N5 Cu3 168.9(2) . .
C15 N6 Cu5 156.1(2) . .
C23 N7 Cu4 178.9(2) . .
C24 N8 Cu6 172.2(2) . .
C25 N9 Cu5 171.4(2) . 1_554
C27 N10 Cu1 176.4(3) . .
C35 N11 Cu6 157.1(2) . 1_554
C36 N12 Cu2 167.6(3) . .
C37 N13 C38 109.9(3) . .
C37 N13 C39 110.0(3) . .
C38 N13 C39 109.6(3) . .
C37 N13 Cu1 114.3(2) . .
C38 N13 Cu1 110.0(2) . .
C39 N13 Cu1 102.79(18) . .
C40 N14 C42 109.4(3) . .
C40 N14 C41 109.5(3) . .
C42 N14 C41 107.5(3) . .
C40 N14 Cu1 103.56(18) . .
C42 N14 Cu1 115.7(2) . .
C41 N14 Cu1 111.1(2) . .
C45 N15 C43 100.7(4) . .
C45 N15 C44 118.2(4) . .
C43 N15 C44 108.0(3) . .
C43 N15 C45' 127.0(9) . .
C44 N15 C45' 95.8(9) . .
C45 N15 Cu2 103.9(3) . .
C43 N15 Cu2 114.8(2) . .
C44 N15 Cu2 111.1(2) . .
C45' N15 Cu2 98.3(5) . .
C47 N16 C46' 94.2(8) . .
C47 N16 C48 108.8(3) . .
C46' N16 C48 126.0(7) . .
C47 N16 C46 119.3(4) . .
C48 N16 C46 101.0(3) . .
C47 N16 Cu2 112.55(19) . .
C46' N16 Cu2 101.8(4) . .
C48 N16 Cu2 112.22(19) . .
C46 N16 Cu2 102.3(3) . .
C49 N17 C50 108.7(3) . .
C49 N17 C51 110.6(2) . .
C50 N17 C51 109.2(2) . .
C49 N17 Cu3 110.99(18) . .
C50 N17 Cu3 114.12(18) . .
C51 N17 Cu3 103.08(16) . .
C53 N18 C52 110.9(2) . .
C53 N18 C54 109.2(2) . .
C52 N18 C54 109.1(2) . .
C53 N18 Cu3 109.97(18) . .
C52 N18 Cu3 102.75(16) . .
C54 N18 Cu3 114.83(19) . .
C60 N19 C59 108.3(2) . .
C60 N19 C58 110.2(2) . .
C59 N19 C58 109.4(2) . .
C60 N19 Cu4 113.77(19) . .
C59 N19 Cu4 112.08(18) . .
C58 N19 Cu4 103.02(17) . .
C55 N20 C56 109.1(2) . .
C55 N20 C57 110.6(2) . .
C56 N20 C57 109.4(2) . .
C55 N20 Cu4 111.35(18) . .
C56 N20 Cu4 113.89(19) . .
C57 N20 Cu4 102.27(16) . .
C62 N21 C61 108.7(3) . .
C62 N21 C63 110.3(2) . .
C61 N21 C63 108.9(2) . .
C62 N21 Cu5 113.30(19) . .
C61 N21 Cu5 113.48(18) . .
C63 N21 Cu5 101.98(17) . .
C64 N22 C65 111.4(2) . .
C64 N22 C66 108.2(2) . .
C65 N22 C66 108.4(2) . .
C64 N22 Cu5 102.54(17) . .
C65 N22 Cu5 111.48(19) . .
C66 N22 Cu5 114.75(19) . .
C67 N23 C68 108.5(3) . .
C67 N23 C69 110.8(2) . .
C68 N23 C69 108.6(3) . .
C67 N23 Cu6 112.9(2) . .
C68 N23 Cu6 113.58(19) . .
C69 N23 Cu6 102.25(17) . .
C71 N24 C70 108.4(2) . .
C71 N24 C72 108.7(2) . .
C70 N24 C72 111.1(2) . .
C71 N24 Cu6 114.22(18) . .
C70 N24 Cu6 102.60(16) . .
C72 N24 Cu6 111.61(19) . .
N1 Cu1 N10 121.92(10) . .
N1 Cu1 N14 117.00(10) . .
N10 Cu1 N14 107.36(10) . .
N1 Cu1 N13 109.35(10) . .
N10 Cu1 N13 110.26(10) . .
N14 Cu1 N13 84.72(9) . .
N3 Cu2 N12 123.10(10) . .
N3 Cu2 N15 109.80(10) . .
N12 Cu2 N15 109.94(11) . .
N3 Cu2 N16 116.88(10) . .
N12 Cu2 N16 105.72(10) . .
N15 Cu2 N16 84.80(9) . .
N2 Cu3 N5 124.60(9) . .
N2 Cu3 N17 116.62(9) . .
N5 Cu3 N17 105.49(9) . .
N2 Cu3 N18 108.37(9) . .
N5 Cu3 N18 109.74(10) . .
N17 Cu3 N18 84.83(9) . .
N4 Cu4 N7 120.51(9) . .
N4 Cu4 N19 119.76(10) . .
N7 Cu4 N19 104.45(9) . .
N4 Cu4 N20 112.84(9) . .
N7 Cu4 N20 108.43(10) . .
N19 Cu4 N20 85.03(8) . .
N6 Cu5 N9 118.66(10) . 1_556
N6 Cu5 N21 121.34(10) . .
N9 Cu5 N21 106.22(10) 1_556 .
N6 Cu5 N22 110.39(10) . .
N9 Cu5 N22 109.90(10) 1_556 .
N21 Cu5 N22 85.24(9) . .
N11 Cu6 N8 120.10(10) 1_556 .
N11 Cu6 N23 120.46(10) 1_556 .
N8 Cu6 N23 105.17(10) . .
N11 Cu6 N24 110.69(10) 1_556 .
N8 Cu6 N24 109.82(10) . .
N23 Cu6 N24 85.04(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C37 N13 1.445(4) .
C38 N13 1.469(4) .
C39 N13 1.470(4) .
C39 C40 1.484(5) .
C40 N14 1.458(4) .
C41 N14 1.478(4) .
C42 N14 1.466(4) .
C43 N15 1.465(4) .
C44 N15 1.461(4) .
C45 N15 1.454(8) .
C45 C46 1.589(12) .
C46 N16 1.523(7) .
C46' C45' 1.31(2) .
C46' N16 1.455(11) .
C45' N15 1.541(11) .
C47 N16 1.451(4) .
C48 N16 1.459(4) .
C49 N17 1.468(4) .
C50 N17 1.472(4) .
C53 N18 1.469(4) .
C54 N18 1.470(3) .
C55 N20 1.468(4) .
C59 N19 1.469(4) .
C61 N21 1.471(4) .
C62 N21 1.455(4) .
C65 N22 1.475(4) .
C66 N22 1.479(4) .
C67 N23 1.463(4) .
C68 N23 1.470(4) .
C72 N24 1.470(4) .
C73 C74 1.457(5) .
C74 N25 1.126(4) .
C75 C77 1.442(5) .
C77 N26 1.128(4) .
C78 C79 1.443(5) .
C79 N27 1.130(4) .
C80 C81 1.441(5) .
C81 N28 1.121(4) .
C1 N1 1.153(3) .
C1 C2 1.398(4) .
C2 C3 1.390(4) .
C2 C4 1.474(3) .
C3 N2 1.161(3) .
C4 C9 1.397(4) .
C4 C5 1.401(3) .
C5 C6 1.382(3) .
C6 C7 1.396(3) .
C7 C8 1.398(3) .
C7 C10 1.472(3) .
C8 C9 1.385(4) .
C10 C11 1.392(4) .
C10 C12 1.404(4) .
C11 N3 1.159(3) .
C12 N4 1.154(3) .
C13 N5 1.154(3) .
C13 C14 1.394(4) .
C14 C15 1.393(4) .
C14 C16 1.471(3) .
C15 N6 1.160(3) .
C16 C17 1.394(4) .
C16 C21 1.397(4) .
C17 C18 1.384(3) .
C18 C19 1.391(4) .
C19 C20 1.397(4) .
C19 C22 1.472(3) .
C20 C21 1.387(4) .
C22 C24 1.390(4) .
C22 C23 1.397(4) .
C23 N7 1.151(3) .
C24 N8 1.152(4) .
C25 N9 1.150(4) .
C25 C26 1.395(4) .
C26 C27 1.397(4) .
C26 C28 1.465(4) .
C27 N10 1.154(3) .
C28 C29 1.396(4) .
C28 C33 1.397(4) .
C29 C30 1.383(4) .
C30 C31 1.391(4) .
C31 C32 1.399(4) .
C31 C34 1.471(4) .
C32 C33 1.384(4) .
C34 C36 1.392(4) .
C34 C35 1.394(4) .
C35 N11 1.156(3) .
C36 N12 1.154(3) .
C51 N17 1.473(4) .
C51 C52 1.506(4) .
C52 N18 1.470(4) .
C56 N20 1.470(4) .
C57 N20 1.479(3) .
C57 C58 1.512(4) .
C58 N19 1.473(4) .
C60 N19 1.464(4) .
C63 N21 1.479(4) .
C63 C64 1.501(4) .
C64 N22 1.469(4) .
C69 N23 1.478(4) .
C69 C70 1.512(4) .
C70 N24 1.471(3) .
C71 N24 1.471(4) .
N1 Cu1 1.912(2) .
N2 Cu3 1.912(2) .
N3 Cu2 1.905(2) .
N4 Cu4 1.906(2) .
N5 Cu3 1.923(2) .
N6 Cu5 1.907(2) .
N7 Cu4 1.929(2) .
N8 Cu6 1.926(2) .
N9 Cu5 1.932(2) 1_554
N10 Cu1 1.913(2) .
N11 Cu6 1.908(2) 1_554
N12 Cu2 1.929(2) .
N13 Cu1 2.186(2) .
N14 Cu1 2.182(2) .
N15 Cu2 2.175(2) .
N16 Cu2 2.177(2) .
N17 Cu3 2.171(2) .
N18 Cu3 2.188(2) .
N19 Cu4 2.183(2) .
N20 Cu4 2.186(2) .
N21 Cu5 2.172(2) .
N22 Cu5 2.189(2) .
N23 Cu6 2.180(2) .
N24 Cu6 2.195(2) .
Cu5 N9 1.932(2) 1_556
Cu6 N11 1.908(2) 1_556
