#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:49:39 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179265 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/85/4318573.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_4318573
loop_
_publ_author_name
'Rajeev Gupta'
'Zhi Hui Zhang'
'Douglas Powell'
'Michael P. Hendrich'
'A. S. Borovik'
_publ_contact_author
;
    Prof. Andrew S. Borovik
    Department of Chemistry
    University of Kansas
    2010 Malott Hall
    1251 Wescoe Hall Dr.
    Lawrence, KS  66045-7582  USA
;
_publ_contact_author_email       aborovik@ku.edu
_publ_contact_author_fax         1(785)8645396
_publ_contact_author_phone       1(785)8644067
_publ_section_title
;
 Synthesis and Characterization of Completely Delocalized Mixed-Valent
 Dicopper Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5100
_journal_page_last               5106
_journal_paper_doi               10.1021/ic0202918
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         '(C18 H40 Cu2 N6 O2) 1+, (B F4) 1-'
_chemical_formula_sum            'C18 H40 B Cu2 F4 N6 O2'
_chemical_formula_weight         586.45
_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                97.184(3)
_cell_angle_beta                 100.535(3)
_cell_angle_gamma                90.471(3)
_cell_formula_units_Z            4
_cell_length_a                   11.2199(17)
_cell_length_b                   11.7721(17)
_cell_length_c                   20.188(3)
_cell_measurement_reflns_used    2175
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      2.50
_cell_volume                     2599.6(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'ω scan frames'
_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  0.0804
_diffrn_reflns_av_sigmaI/netI    0.1716
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16172
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         1.03
_diffrn_standards_decay_%        0.02
_diffrn_standards_number         69
_exptl_absorpt_coefficient_mu    1.691
_exptl_absorpt_correction_T_max  0.9833
_exptl_absorpt_correction_T_min  0.6676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 1996'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         10194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1458
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0280P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                5417
_reflns_number_total             10194
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0202918_3.cif
_cod_data_source_block           compound_[CuH_2_)]2BF4
_cod_database_code               4318573
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1A Cu 0.28590(8) 0.44208(7) 0.47804(4) 0.0180(2) Uani 1 1 d . . .
C1A C 0.2823(6) 0.8819(6) 0.3125(4) 0.0296(19) Uani 1 1 d . . .
H1AA H 0.2557 0.8264 0.2719 0.044 Uiso 1 1 d R . .
H1AB H 0.3710 0.8902 0.3214 0.044 Uiso 1 1 d R . .
H1AC H 0.2469 0.9561 0.3051 0.044 Uiso 1 1 d R . .
C2A C 0.2407(6) 0.8395(6) 0.3731(3) 0.0213(16) Uani 1 1 d . . .
C3A C 0.2953(7) 0.9199(6) 0.4379(4) 0.0318(19) Uani 1 1 d . . .
H3AA H 0.3837 0.9249 0.4423 0.048 Uiso 1 1 d R . .
H3AB H 0.2747 0.8896 0.4776 0.048 Uiso 1 1 d R . .
H3AC H 0.2623 0.9963 0.4351 0.048 Uiso 1 1 d R . .
C4A C 0.1028(6) 0.8341(6) 0.3607(4) 0.0326(19) Uani 1 1 d . . .
H4AA H 0.0721 0.7797 0.3202 0.049 Uiso 1 1 d R . .
H4AB H 0.0718 0.9102 0.3539 0.049 Uiso 1 1 d R . .
H4AC H 0.0757 0.8088 0.4001 0.049 Uiso 1 1 d R . .
N5A N 0.2895(5) 0.7227(5) 0.3774(3) 0.0211(13) Uani 1 1 d . . .
H5A H 0.3124 0.7038 0.3340 0.025 Uiso 1 1 d R . .
C6A C 0.2706(6) 0.6519(6) 0.4222(3) 0.0194(16) Uani 1 1 d . . .
O7A O 0.2125(4) 0.6907(4) 0.4700(2) 0.0203(11) Uani 1 1 d . . .
N8A N 0.3155(5) 0.5487(5) 0.4212(3) 0.0211(13) Uani 1 1 d . . .
C9A C 0.3850(6) 0.5054(6) 0.3689(4) 0.0244(17) Uani 1 1 d . . .
H9AA H 0.4402 0.5665 0.3613 0.029 Uiso 1 1 calc R . .
H9AB H 0.3295 0.4794 0.3255 0.029 Uiso 1 1 calc R . .
C10A C 0.4580(6) 0.4051(5) 0.3946(3) 0.0190(15) Uani 1 1 d . . .
H10A H 0.4917 0.3628 0.3570 0.023 Uiso 1 1 calc R . .
H10B H 0.5265 0.4346 0.4311 0.023 Uiso 1 1 calc R . .
N11A N 0.3796(5) 0.3266(4) 0.4209(3) 0.0179(13) Uani 1 1 d . . .
C12A C 0.4553(6) 0.2461(6) 0.4616(3) 0.0273(18) Uani 1 1 d . . .
H12A H 0.4975 0.1957 0.4317 0.041 Uiso 1 1 d R . .
H12B H 0.4030 0.1999 0.4824 0.041 Uiso 1 1 d R . .
H12C H 0.5150 0.2902 0.4973 0.041 Uiso 1 1 d R . .
C13A C 0.2957(6) 0.2612(6) 0.3654(3) 0.0227(16) Uani 1 1 d . . .
H13A H 0.3416 0.2148 0.3356 0.034 Uiso 1 1 d R . .
H13B H 0.2455 0.3140 0.3393 0.034 Uiso 1 1 d R . .
H13C H 0.2436 0.2110 0.3838 0.034 Uiso 1 1 d R . .
Cu1B Cu 0.17503(8) 0.59129(7) 0.52798(4) 0.0195(2) Uani 1 1 d . . .
C1B C 0.2252(6) 0.1847(6) 0.7179(3) 0.0231(16) Uani 1 1 d . . .
H1BA H 0.2527 0.2464 0.7550 0.035 Uiso 1 1 d R . .
H1BB H 0.2655 0.1139 0.7286 0.035 Uiso 1 1 d R . .
H1BC H 0.1372 0.1728 0.7122 0.035 Uiso 1 1 d R . .
C2B C 0.2570(6) 0.2170(6) 0.6525(3) 0.0207(16) Uani 1 1 d . . .
C3B C 0.2169(6) 0.1217(6) 0.5934(4) 0.0282(18) Uani 1 1 d . . .
H3BA H 0.1294 0.1066 0.5877 0.042 Uiso 1 1 d R . .
H3BB H 0.2601 0.0518 0.6030 0.042 Uiso 1 1 d R . .
H3BC H 0.2357 0.1456 0.5515 0.042 Uiso 1 1 d R . .
C4B C 0.3943(7) 0.2407(6) 0.6621(4) 0.0304(18) Uani 1 1 d . . .
H4BA H 0.4185 0.3050 0.6980 0.046 Uiso 1 1 d R . .
H4BB H 0.4148 0.2595 0.6195 0.046 Uiso 1 1 d R . .
H4BC H 0.4373 0.1723 0.6750 0.046 Uiso 1 1 d R . .
N5B N 0.1901(5) 0.3235(4) 0.6385(3) 0.0187(13) Uani 1 1 d . . .
H5B H 0.1415 0.3547 0.6791 0.022 Uiso 1 1 d R . .
C6B C 0.1976(6) 0.3871(6) 0.5889(3) 0.0195(16) Uani 1 1 d . . .
O7B O 0.2583(4) 0.3497(4) 0.5428(2) 0.0236(11) Uani 1 1 d . . .
N8B N 0.1409(5) 0.4866(5) 0.5842(3) 0.0216(14) Uani 1 1 d . . .
C9B C 0.0770(6) 0.5329(6) 0.6390(3) 0.0238(17) Uani 1 1 d . . .
H9BA H 0.1356 0.5525 0.6821 0.029 Uiso 1 1 calc R . .
H9BB H 0.0172 0.4753 0.6460 0.029 Uiso 1 1 calc R . .
C10B C 0.0136(6) 0.6386(5) 0.6177(3) 0.0203(16) Uani 1 1 d . . .
H10C H -0.0613 0.6154 0.5842 0.024 Uiso 1 1 calc R . .
H10D H -0.0101 0.6836 0.6578 0.024 Uiso 1 1 calc R . .
N11B N 0.0914(5) 0.7116(4) 0.5873(3) 0.0180(13) Uani 1 1 d . . .
C12B C 0.0203(6) 0.7945(6) 0.5509(3) 0.0270(17) Uani 1 1 d . . .
H12D H -0.0162 0.8464 0.5829 0.040 Uiso 1 1 d R . .
H12E H -0.0438 0.7544 0.5162 0.040 Uiso 1 1 d R . .
H12F H 0.0730 0.8388 0.5292 0.040 Uiso 1 1 d R . .
C13B C 0.1899(7) 0.7706(6) 0.6390(3) 0.0318(19) Uani 1 1 d . . .
H13D H 0.1554 0.8252 0.6705 0.048 Uiso 1 1 d R . .
H13E H 0.2445 0.8116 0.6167 0.048 Uiso 1 1 d R . .
H13F H 0.2354 0.7138 0.6642 0.048 Uiso 1 1 d R . .
Cu1C Cu -0.02025(7) 0.06595(7) 0.04587(4) 0.0160(2) Uani 1 1 d . . .
C1C C 0.4736(6) -0.1961(6) 0.1456(4) 0.0310(19) Uani 1 1 d . . .
H1CA H 0.5235 -0.1253 0.1578 0.047 Uiso 1 1 d R . .
H1CB H 0.5245 -0.2601 0.1340 0.047 Uiso 1 1 d R . .
H1CC H 0.4365 -0.2110 0.1841 0.047 Uiso 1 1 d R . .
C2C C 0.3748(6) -0.1832(6) 0.0849(3) 0.0242(17) Uani 1 1 d . . .
C3C C 0.4324(7) -0.1560(6) 0.0265(4) 0.0305(19) Uani 1 1 d . . .
H3CA H 0.4795 -0.0836 0.0396 0.046 Uiso 1 1 d R . .
H3CB H 0.3689 -0.1492 -0.0131 0.046 Uiso 1 1 d R . .
H3CC H 0.4863 -0.2176 0.0150 0.046 Uiso 1 1 d R . .
C4C C 0.2969(6) -0.2952(6) 0.0667(4) 0.0277(18) Uani 1 1 d . . .
H4CA H 0.2611 -0.3098 0.1058 0.042 Uiso 1 1 d R . .
H4CB H 0.3479 -0.3590 0.0550 0.042 Uiso 1 1 d R . .
H4CC H 0.2320 -0.2880 0.0278 0.042 Uiso 1 1 d R . .
N5C N 0.2998(5) -0.0881(4) 0.1069(3) 0.0209(13) Uani 1 1 d . . .
H5C H 0.3376 -0.0399 0.1504 0.025 Uiso 1 1 d R . .
C6C C 0.1971(6) -0.0517(5) 0.0680(3) 0.0170(15) Uani 1 1 d . . .
O7C O 0.1678(4) -0.1008(4) 0.0068(2) 0.0206(11) Uani 1 1 d . . .
N8C N 0.1311(5) 0.0300(4) 0.0923(3) 0.0176(13) Uani 1 1 d . . .
C9C C 0.1583(6) 0.0799(5) 0.1637(3) 0.0202(16) Uani 1 1 d . . .
H9CA H 0.2458 0.1008 0.1774 0.024 Uiso 1 1 calc R . .
H9CB H 0.1379 0.0238 0.1929 0.024 Uiso 1 1 calc R . .
C10C C 0.0839(6) 0.1856(6) 0.1721(4) 0.0247(17) Uani 1 1 d . . .
H10E H 0.0851 0.2098 0.2210 0.030 Uiso 1 1 calc R . .
H10F H 0.1197 0.2489 0.1534 0.030 Uiso 1 1 calc R . .
N11C N -0.0429(5) 0.1616(4) 0.1363(3) 0.0203(13) Uani 1 1 d . . .
C12C C -0.1074(6) 0.2701(6) 0.1290(4) 0.0300(18) Uani 1 1 d . . .
H12G H -0.1208 0.3050 0.1736 0.045 Uiso 1 1 d R . .
H12H H -0.1857 0.2541 0.0983 0.045 Uiso 1 1 d R . .
H12I H -0.0584 0.3228 0.1103 0.045 Uiso 1 1 d R . .
C13C C -0.1109(7) 0.0912(6) 0.1736(4) 0.035(2) Uani 1 1 d . . .
H13G H -0.1186 0.1349 0.2172 0.053 Uiso 1 1 d R . .
H13H H -0.0676 0.0209 0.1818 0.053 Uiso 1 1 d R . .
H13I H -0.1919 0.0715 0.1465 0.053 Uiso 1 1 d R . .
Cu1D Cu 0.51538(7) 0.54849(7) 0.95373(4) 0.0166(2) Uani 1 1 d . . .
C1D C 0.0211(6) 0.2360(6) 0.8666(3) 0.0247(17) Uani 1 1 d . . .
H1DA H 0.0539 0.2054 0.8265 0.037 Uiso 1 1 d R . .
H1DB H -0.0309 0.3002 0.8558 0.037 Uiso 1 1 d R . .
H1DC H -0.0267 0.1758 0.8801 0.037 Uiso 1 1 d R . .
C2D C 0.1254(6) 0.2771(6) 0.9248(4) 0.0239(17) Uani 1 1 d . . .
C3D C 0.0728(6) 0.3285(6) 0.9859(4) 0.0263(17) Uani 1 1 d . . .
H3DA H 0.0143 0.3864 0.9722 0.039 Uiso 1 1 d R . .
H3DB H 0.1383 0.3642 1.0215 0.039 Uiso 1 1 d R . .
H3DC H 0.0318 0.2679 1.0033 0.039 Uiso 1 1 d R . .
C4D C 0.2054(6) 0.1755(5) 0.9407(4) 0.0247(17) Uani 1 1 d . . .
H4DA H 0.2404 0.1472 0.9009 0.037 Uiso 1 1 d R . .
H4DB H 0.1562 0.1141 0.9520 0.037 Uiso 1 1 d R . .
H4DC H 0.2708 0.2001 0.9792 0.037 Uiso 1 1 d R . .
N5D N 0.1953(5) 0.3649(4) 0.8990(3) 0.0182(13) Uani 1 1 d . . .
H5D H 0.1536 0.3818 0.8459 0.022 Uiso 1 1 d R . .
C6D C 0.2989(6) 0.4172(5) 0.9351(3) 0.0177(15) Uani 1 1 d . . .
O7D O 0.3362(4) 0.3945(4) 0.9963(2) 0.0205(11) Uani 1 1 d . . .
N8D N 0.3623(5) 0.4913(4) 0.9102(3) 0.0190(13) Uani 1 1 d . . .
C9D C 0.3284(6) 0.5109(5) 0.8382(3) 0.0184(15) Uani 1 1 d . . .
H9DA H 0.2403 0.5237 0.8266 0.022 Uiso 1 1 calc R . .
H9DB H 0.3480 0.4437 0.8079 0.022 Uiso 1 1 calc R . .
C10D C 0.4010(6) 0.6166(6) 0.8301(3) 0.0209(16) Uani 1 1 d . . .
H10G H 0.3968 0.6218 0.7812 0.025 Uiso 1 1 calc R . .
H10H H 0.3648 0.6861 0.8502 0.025 Uiso 1 1 calc R . .
N11D N 0.5288(5) 0.6121(4) 0.8635(3) 0.0188(13) Uani 1 1 d . . .
C12D C 0.5950(6) 0.5292(6) 0.8243(3) 0.0245(17) Uani 1 1 d . . .
H12J H 0.5945 0.5525 0.7793 0.037 Uiso 1 1 d R . .
H12K H 0.5558 0.4531 0.8192 0.037 Uiso 1 1 d R . .
H12L H 0.6790 0.5267 0.8483 0.037 Uiso 1 1 d R . .
C13D C 0.5904(6) 0.7264(6) 0.8720(4) 0.0268(17) Uani 1 1 d . . .
H13J H 0.5899 0.7506 0.8272 0.040 Uiso 1 1 d R . .
H13K H 0.6743 0.7223 0.8957 0.040 Uiso 1 1 d R . .
H13L H 0.5474 0.7818 0.8986 0.040 Uiso 1 1 d R . .
B2 B 0.5462(7) 0.0962(7) 0.2684(4) 0.027(2) Uani 1 1 d . . .
F5 F 0.5398(4) 0.2151(3) 0.2815(2) 0.0292(10) Uani 1 1 d . . .
F6 F 0.4350(3) 0.0506(3) 0.23389(19) 0.0314(10) Uani 1 1 d . . .
F7 F 0.6346(4) 0.0705(4) 0.2307(2) 0.0487(13) Uani 1 1 d . . .
F8 F 0.5746(4) 0.0529(3) 0.3300(2) 0.0400(12) Uani 1 1 d . . .
B1 B -0.0888(7) 0.4769(7) 0.7780(4) 0.025(2) Uani 1 1 d . . .
F1 F -0.1789(4) 0.3916(3) 0.75848(19) 0.0303(10) Uani 1 1 d . . .
F2 F -0.1113(4) 0.5637(3) 0.73760(19) 0.0298(10) Uani 1 1 d . . .
F3 F 0.0245(4) 0.4286(3) 0.7686(2) 0.0326(10) Uani 1 1 d . . .
F4 F -0.0814(4) 0.5180(3) 0.84541(19) 0.0330(10) 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7B Cu1A N8A 173.4(2) . . ?
O7B Cu1A N11A 98.8(2) . . ?
N8A Cu1A N11A 86.6(2) . . ?
O7B Cu1A Cu1B 90.11(14) . . ?
N8A Cu1A Cu1B 84.66(17) . . ?
N11A Cu1A Cu1B 170.72(15) . . ?
N5A C2A C4A 110.4(5) . . ?
N5A C2A C1A 106.2(5) . . ?
C4A C2A C1A 109.1(5) . . ?
N5A C2A C3A 109.8(5) . . ?
C4A C2A C3A 112.2(6) . . ?
C1A C2A C3A 108.9(6) . . ?
C6A N5A C2A 126.3(6) . . ?
O7A C6A N8A 119.9(6) . . ?
O7A C6A N5A 118.0(6) . . ?
N8A C6A N5A 122.0(6) . . ?
C6A O7A Cu1B 118.6(4) . . ?
C6A N8A C9A 120.5(6) . . ?
C6A N8A Cu1A 124.7(5) . . ?
C9A N8A Cu1A 114.6(4) . . ?
N8A C9A C10A 107.2(5) . . ?
N11A C10A C9A 110.3(5) . . ?
C13A N11A C10A 110.7(5) . . ?
C13A N11A C12A 109.6(5) . . ?
C10A N11A C12A 110.4(5) . . ?
C13A N11A Cu1A 110.4(4) . . ?
C10A N11A Cu1A 101.5(4) . . ?
C12A N11A Cu1A 114.1(4) . . ?
O7A Cu1B N8B 177.5(2) . . ?
O7A Cu1B N11B 95.9(2) . . ?
N8B Cu1B N11B 86.6(2) . . ?
O7A Cu1B Cu1A 91.62(14) . . ?
N8B Cu1B Cu1A 85.90(17) . . ?
N11B Cu1B Cu1A 170.13(15) . . ?
N5B C2B C1B 106.2(5) . . ?
N5B C2B C3B 109.8(5) . . ?
C1B C2B C3B 111.0(6) . . ?
N5B C2B C4B 110.1(5) . . ?
C1B C2B C4B 109.7(5) . . ?
C3B C2B C4B 109.9(6) . . ?
C6B N5B C2B 127.2(5) . . ?
O7B C6B N5B 118.7(6) . . ?
O7B C6B N8B 118.9(6) . . ?
N5B C6B N8B 122.4(6) . . ?
C6B O7B Cu1A 120.3(4) . . ?
C6B N8B C9B 118.9(5) . . ?
C6B N8B Cu1B 123.2(5) . . ?
C9B N8B Cu1B 115.3(4) . . ?
N8B C9B C10B 107.4(5) . . ?
N11B C10B C9B 112.1(5) . . ?
C12B N11B C13B 110.2(5) . . ?
C12B N11B C10B 111.1(5) . . ?
C13B N11B C10B 111.6(5) . . ?
C12B N11B Cu1B 115.6(4) . . ?
C13B N11B Cu1B 105.8(4) . . ?
C10B N11B Cu1B 102.3(4) . . ?
N8C Cu1C O7C 175.7(2) . 2 ?
N8C Cu1C N11C 86.6(2) . . ?
O7C Cu1C N11C 97.1(2) 2 . ?
N8C Cu1C Cu1C 86.15(16) . 2 ?
O7C Cu1C Cu1C 90.34(14) 2 2 ?
N11C Cu1C Cu1C 170.50(16) . 2 ?
N5C C2C C3C 111.1(5) . . ?
N5C C2C C1C 106.4(5) . . ?
C3C C2C C1C 109.2(6) . . ?
N5C C2C C4C 109.6(6) . . ?
C3C C2C C4C 111.9(6) . . ?
C1C C2C C4C 108.4(6) . . ?
C6C N5C C2C 125.2(5) . . ?
O7C C6C N8C 121.2(6) . . ?
O7C C6C N5C 117.0(6) . . ?
N8C C6C N5C 121.8(6) . . ?
C6C O7C Cu1C 119.0(4) . 2 ?
C6C N8C C9C 121.4(5) . . ?
C6C N8C Cu1C 122.8(4) . . ?
C9C N8C Cu1C 114.3(4) . . ?
N8C C9C C10C 108.3(5) . . ?
N11C C10C C9C 110.4(5) . . ?
C13C N11C C10C 111.7(6) . . ?
C13C N11C C12C 107.8(5) . . ?
C10C N11C C12C 110.4(5) . . ?
C13C N11C Cu1C 109.3(4) . . ?
C10C N11C Cu1C 102.3(4) . . ?
C12C N11C Cu1C 115.5(4) . . ?
O7D Cu1D N8D 175.4(2) 2_667 . ?
O7D Cu1D N11D 97.6(2) 2_667 . ?
N8D Cu1D N11D 86.6(2) . . ?
O7D Cu1D Cu1D 89.46(14) 2_667 2_667 ?
N8D Cu1D Cu1D 86.57(16) . 2_667 ?
N11D Cu1D Cu1D 171.40(16) . 2_667 ?
N5D C2D C3D 111.5(6) . . ?
N5D C2D C1D 105.7(5) . . ?
C3D C2D C1D 108.8(6) . . ?
N5D C2D C4D 109.9(5) . . ?
C3D C2D C4D 112.1(6) . . ?
C1D C2D C4D 108.7(6) . . ?
C6D N5D C2D 123.3(5) . . ?
O7D C6D N8D 119.2(6) . . ?
O7D C6D N5D 118.5(6) . . ?
N8D C6D N5D 122.4(6) . . ?
C6D O7D Cu1D 121.2(4) . 2_667 ?
C6D N8D C9D 120.3(6) . . ?
C6D N8D Cu1D 123.1(5) . . ?
C9D N8D Cu1D 115.0(4) . . ?
N8D C9D C10D 106.8(5) . . ?
N11D C10D C9D 111.3(5) . . ?
C12D N11D C10D 111.3(5) . . ?
C12D N11D C13D 108.9(6) . . ?
C10D N11D C13D 110.8(5) . . ?
C12D N11D Cu1D 107.9(4) . . ?
C10D N11D Cu1D 102.7(4) . . ?
C13D N11D Cu1D 115.0(4) . . ?
F7 B2 F6 110.7(7) . . ?
F7 B2 F8 110.1(6) . . ?
F6 B2 F8 109.2(6) . . ?
F7 B2 F5 109.0(7) . . ?
F6 B2 F5 109.4(6) . . ?
F8 B2 F5 108.3(6) . . ?
F4 B1 F2 111.2(7) . . ?
F4 B1 F1 110.0(6) . . ?
F2 B1 F1 110.3(6) . . ?
F4 B1 F3 108.9(6) . . ?
F2 B1 F3 108.0(6) . . ?
F1 B1 F3 108.4(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1A O7B 1.867(5) . ?
Cu1A N8A 1.869(5) . ?
Cu1A N11A 2.087(5) . ?
Cu1A Cu1B 2.3876(12) . ?
C1A C2A 1.524(9) . ?
C2A N5A 1.490(8) . ?
C2A C4A 1.521(9) . ?
C2A C3A 1.540(9) . ?
N5A C6A 1.347(8) . ?
C6A O7A 1.299(8) . ?
C6A N8A 1.318(8) . ?
O7A Cu1B 1.852(4) . ?
N8A C9A 1.468(8) . ?
C9A C10A 1.532(8) . ?
C10A N11A 1.481(8) . ?
N11A C13A 1.456(8) . ?
N11A C12A 1.498(8) . ?
Cu1B N8B 1.858(5) . ?
Cu1B N11B 2.080(5) . ?
C1B C2B 1.520(9) . ?
C2B N5B 1.497(8) . ?
C2B C3B 1.532(9) . ?
C2B C4B 1.536(9) . ?
N5B C6B 1.338(8) . ?
C6B O7B 1.287(8) . ?
C6B N8B 1.343(8) . ?
N8B C9B 1.477(8) . ?
C9B C10B 1.510(8) . ?
C10B N11B 1.481(8) . ?
N11B C12B 1.451(8) . ?
N11B C13B 1.476(8) . ?
Cu1C N8C 1.863(5) . ?
Cu1C O7C 1.875(4) 2 ?
Cu1C N11C 2.079(5) . ?
Cu1C Cu1C 2.3765(16) 2 ?
C1C C2C 1.519(9) . ?
C2C N5C 1.479(8) . ?
C2C C3C 1.510(10) . ?
C2C C4C 1.543(9) . ?
N5C C6C 1.375(8) . ?
C6C O7C 1.280(7) . ?
C6C N8C 1.319(8) . ?
O7C Cu1C 1.875(4) 2 ?
N8C C9C 1.464(8) . ?
C9C C10C 1.513(8) . ?
C10C N11C 1.481(8) . ?
N11C C13C 1.480(9) . ?
N11C C12C 1.483(8) . ?
Cu1D O7D 1.854(4) 2_667 ?
Cu1D N8D 1.859(5) . ?
Cu1D N11D 2.084(5) . ?
Cu1D Cu1D 2.3824(16) 2_667 ?
C1D C2D 1.527(9) . ?
C2D N5D 1.491(8) . ?
C2D C3D 1.523(10) . ?
C2D C4D 1.533(9) . ?
N5D C6D 1.352(8) . ?
C6D O7D 1.292(7) . ?
C6D N8D 1.323(8) . ?
O7D Cu1D 1.854(4) 2_667 ?
N8D C9D 1.480(8) . ?
C9D C10D 1.525(9) . ?
C10D N11D 1.473(8) . ?
N11D C12D 1.471(8) . ?
N11D C13D 1.483(8) . ?
B2 F7 1.370(9) . ?
B2 F6 1.381(9) . ?
B2 F8 1.387(9) . ?
B2 F5 1.397(9) . ?
B1 F4 1.372(9) . ?
B1 F2 1.382(9) . ?
B1 F1 1.387(9) . ?
B1 F3 1.432(9) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5A H5A F1 0.96 2.33 2.947(7) 121.7 2_566
N5B H5B F3 1.09 2.50 3.589(7) 177.9 .
N5C H5C F6 1.00 2.01 3.005(6) 172.2 .
N5D H5D F3 1.13 2.06 3.137(6) 158.0 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4A C2A N5A C6A -59.2(8) . . . . ?
C1A C2A N5A C6A -177.4(6) . . . . ?
C3A C2A N5A C6A 65.0(8) . . . . ?
C2A N5A C6A O7A -5.7(10) . . . . ?
C2A N5A C6A N8A 178.5(6) . . . . ?
N8A C6A O7A Cu1B -8.9(8) . . . . ?
N5A C6A O7A Cu1B 175.2(4) . . . . ?
O7A C6A N8A C9A -177.8(6) . . . . ?
N5A C6A N8A C9A -2.1(10) . . . . ?
O7A C6A N8A Cu1A 8.2(9) . . . . ?
N5A C6A N8A Cu1A -176.1(5) . . . . ?
O7B Cu1A N8A C6A -41(2) . . . . ?
N11A Cu1A N8A C6A 173.7(6) . . . . ?
Cu1B Cu1A N8A C6A -3.2(5) . . . . ?
O7B Cu1A N8A C9A 144.5(18) . . . . ?
N11A Cu1A N8A C9A -0.6(5) . . . . ?
Cu1B Cu1A N8A C9A -177.5(5) . . . . ?
C6A N8A C9A C10A 161.6(6) . . . . ?
Cu1A N8A C9A C10A -23.9(7) . . . . ?
N8A C9A C10A N11A 46.8(7) . . . . ?
C9A C10A N11A C13A 72.8(7) . . . . ?
C9A C10A N11A C12A -165.7(5) . . . . ?
C9A C10A N11A Cu1A -44.4(5) . . . . ?
O7B Cu1A N11A C13A 91.6(4) . . . . ?
N8A Cu1A N11A C13A -92.2(4) . . . . ?
Cu1B Cu1A N11A C13A -72.9(11) . . . . ?
O7B Cu1A N11A C10A -151.0(4) . . . . ?
N8A Cu1A N11A C10A 25.1(4) . . . . ?
Cu1B Cu1A N11A C10A 44.5(11) . . . . ?
O7B Cu1A N11A C12A -32.4(5) . . . . ?
N8A Cu1A N11A C12A 143.8(5) . . . . ?
Cu1B Cu1A N11A C12A 163.1(7) . . . . ?
C6A O7A Cu1B N8B 2(6) . . . . ?
C6A O7A Cu1B N11B 178.9(5) . . . . ?
C6A O7A Cu1B Cu1A 5.3(5) . . . . ?
O7B Cu1A Cu1B O7A 174.9(2) . . . . ?
N8A Cu1A Cu1B O7A -1.0(2) . . . . ?
N11A Cu1A Cu1B O7A -20.4(10) . . . . ?
O7B Cu1A Cu1B N8B -5.2(2) . . . . ?
N8A Cu1A Cu1B N8B 178.8(3) . . . . ?
N11A Cu1A Cu1B N8B 159.5(10) . . . . ?
O7B Cu1A Cu1B N11B 35.5(9) . . . . ?
N8A Cu1A Cu1B N11B -140.4(9) . . . . ?
N11A Cu1A Cu1B N11B -159.8(13) . . . . ?
C1B C2B N5B C6B 174.8(6) . . . . ?
C3B C2B N5B C6B -65.1(8) . . . . ?
C4B C2B N5B C6B 56.1(8) . . . . ?
C2B N5B C6B O7B 7.8(10) . . . . ?
C2B N5B C6B N8B -174.5(6) . . . . ?
N5B C6B O7B Cu1A -173.3(4) . . . . ?
N8B C6B O7B Cu1A 8.9(9) . . . . ?
N8A Cu1A O7B C6B 37(2) . . . . ?
N11A Cu1A O7B C6B -177.9(5) . . . . ?
Cu1B Cu1A O7B C6B -0.3(5) . . . . ?
O7B C6B N8B C9B -176.6(6) . . . . ?
N5B C6B N8B C9B 5.7(10) . . . . ?
O7B C6B N8B Cu1B -15.8(9) . . . . ?
N5B C6B N8B Cu1B 166.5(5) . . . . ?
O7A Cu1B N8B C6B 16(6) . . . . ?
N11B Cu1B N8B C6B -161.4(6) . . . . ?
Cu1A Cu1B N8B C6B 12.1(5) . . . . ?
O7A Cu1B N8B C9B 177(100) . . . . ?
N11B Cu1B N8B C9B 0.0(5) . . . . ?
Cu1A Cu1B N8B C9B 173.5(5) . . . . ?
C6B N8B C9B C10B -175.4(6) . . . . ?
Cu1B N8B C9B C10B 22.4(7) . . . . ?
N8B C9B C10B N11B -42.9(8) . . . . ?
C9B C10B N11B C12B 164.5(6) . . . . ?
C9B C10B N11B C13B -72.1(7) . . . . ?
C9B C10B N11B Cu1B 40.7(6) . . . . ?
O7A Cu1B N11B C12B 37.1(5) . . . . ?
N8B Cu1B N11B C12B -143.1(5) . . . . ?
Cu1A Cu1B N11B C12B 176.2(7) . . . . ?
O7A Cu1B N11B C13B -85.1(4) . . . . ?
N8B Cu1B N11B C13B 94.8(4) . . . . ?
Cu1A Cu1B N11B C13B 54.1(11) . . . . ?
O7A Cu1B N11B C10B 157.9(4) . . . . ?
N8B Cu1B N11B C10B -22.2(4) . . . . ?
Cu1A Cu1B N11B C10B -63.0(11) . . . . ?
C3C C2C N5C C6C 64.2(8) . . . . ?
C1C C2C N5C C6C -177.0(6) . . . . ?
C4C C2C N5C C6C -60.0(8) . . . . ?
C2C N5C C6C O7C -3.3(10) . . . . ?
C2C N5C C6C N8C 176.5(6) . . . . ?
N8C C6C O7C Cu1C -6.2(8) . . . 2 ?
N5C C6C O7C Cu1C 173.6(4) . . . 2 ?
O7C C6C N8C C9C 174.9(6) . . . . ?
N5C C6C N8C C9C -4.9(9) . . . . ?
O7C C6C N8C Cu1C 9.5(9) . . . . ?
N5C C6C N8C Cu1C -170.3(5) . . . . ?
O7C Cu1C N8C C6C -41(3) 2 . . . ?
N11C Cu1C N8C C6C 167.2(5) . . . . ?
Cu1C Cu1C N8C C6C -6.6(5) 2 . . . ?
O7C Cu1C N8C C9C 152(3) 2 . . . ?
N11C Cu1C N8C C9C 0.9(4) . . . . ?
Cu1C Cu1C N8C C9C -172.9(4) 2 . . . ?
C6C N8C C9C C10C 168.8(6) . . . . ?
Cu1C N8C C9C C10C -24.7(7) . . . . ?
N8C C9C C10C N11C 45.5(7) . . . . ?
C9C C10C N11C C13C 74.8(7) . . . . ?
C9C C10C N11C C12C -165.4(6) . . . . ?
C9C C10C N11C Cu1C -42.0(6) . . . . ?
N8C Cu1C N11C C13C -95.5(5) . . . . ?
O7C Cu1C N11C C13C 86.5(5) 2 . . . ?
Cu1C Cu1C N11C C13C -54.9(12) 2 . . . ?
N8C Cu1C N11C C10C 23.0(4) . . . . ?
O7C Cu1C N11C C10C -155.0(4) 2 . . . ?
Cu1C Cu1C N11C C10C 63.6(11) 2 . . . ?
N8C Cu1C N11C C12C 142.9(5) . . . . ?
O7C Cu1C N11C C12C -35.1(5) 2 . . . ?
Cu1C Cu1C N11C C12C -176.5(8) 2 . . . ?
C3D C2D N5D C6D 65.6(8) . . . . ?
C1D C2D N5D C6D -176.4(6) . . . . ?
C4D C2D N5D C6D -59.3(8) . . . . ?
C2D N5D C6D O7D -3.6(9) . . . . ?
C2D N5D C6D N8D 177.0(6) . . . . ?
N8D C6D O7D Cu1D -6.6(8) . . . 2_667 ?
N5D C6D O7D Cu1D 174.1(4) . . . 2_667 ?
O7D C6D N8D C9D 174.3(5) . . . . ?
N5D C6D N8D C9D -6.4(9) . . . . ?
O7D C6D N8D Cu1D 9.6(8) . . . . ?
N5D C6D N8D Cu1D -171.1(5) . . . . ?
O7D Cu1D N8D C6D -36(3) 2_667 . . . ?
N11D Cu1D N8D C6D 168.1(5) . . . . ?
Cu1D Cu1D N8D C6D -6.6(5) 2_667 . . . ?
O7D Cu1D N8D C9D 158(2) 2_667 . . . ?
N11D Cu1D N8D C9D 2.7(4) . . . . ?
Cu1D Cu1D N8D C9D -172.1(4) 2_667 . . . ?
C6D N8D C9D C10D 168.4(6) . . . . ?
Cu1D N8D C9D C10D -25.7(6) . . . . ?
N8D C9D C10D N11D 45.2(7) . . . . ?
C9D C10D N11D C12D 74.1(7) . . . . ?
C9D C10D N11D C13D -164.5(5) . . . . ?
C9D C10D N11D Cu1D -41.1(6) . . . . ?
O7D Cu1D N11D C12D 85.6(4) 2_667 . . . ?
N8D Cu1D N11D C12D -96.3(4) . . . . ?
Cu1D Cu1D N11D C12D -58.8(13) 2_667 . . . ?
O7D Cu1D N11D C10D -156.7(4) 2_667 . . . ?
N8D Cu1D N11D C10D 21.4(4) . . . . ?
Cu1D Cu1D N11D C10D 58.8(12) 2_667 . . . ?
O7D Cu1D N11D C13D -36.2(5) 2_667 . . . ?
N8D Cu1D N11D C13D 141.9(5) . . . . ?
Cu1D Cu1D N11D C13D 179.4(8) 2_667 . . . ?
