#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:34:58 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179252 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/72/4317257.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_4317257
loop_
_publ_author_name
'James J. Henkelis'
'Leigh F. Jones'
'Marcelo P. de Miranda'
'Colin A. Kilner'
'Malcolm A. Halcrow'
_publ_section_title
;
 Two Heptacopper(II) Disk Complexes with a [Cu7(μ3-OH)4(μ-OR)2]8+ Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11127
_journal_page_last               11132
_journal_paper_doi               10.1021/ic1020093
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C76 H92 Cu7 F6 N18 O6, 2[B F4], 2[C4 H10 O]'
_chemical_formula_sum            'C84 H112 B2 Cu7 F14 N18 O8'
_chemical_formula_weight         2234.32
_chemical_name_systematic
; 
Hexakis[3{5}-(pyrid-2-yl)-5{3}-(tertbutyl)pyrazolido]tetrahydroxo-
bis(2,2,2-trifluoroethanolato)heptacopper(II) ditetrafluoroborate 
bis-diethyl ether solvate
;
_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                116.003(3)
_cell_angle_beta                 100.297(4)
_cell_angle_gamma                92.519(4)
_cell_formula_units_Z            1
_cell_length_a                   11.1372(8)
_cell_length_b                   15.6751(11)
_cell_length_c                   16.6996(12)
_cell_measurement_reflns_used    50436
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.07
_cell_volume                     2553.3(3)
_computing_cell_refinement       'APEX 2 software, Bruker Nonius 2004'
_computing_data_collection       'APEX 2 software, Bruker Nonius 2004'
_computing_data_reduction        'SAINT, Bruker Nonius 2004'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean '120 microns'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker X8 Apex diffractometer'
_diffrn_measurement_method       'Rotation images'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50436
_diffrn_reflns_theta_full        27.39
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.513
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2002). SADABS v. 2.03. University of 
G/ottingen, Germany.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1145
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         11516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0529
_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)+(0.0684P)²+4.1588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1584
_reflns_number_gt                7982
_reflns_number_total             11516
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1020093_si_002.cif
_cod_data_source_block           jjh9(Compound2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4317257
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
Cu1 Cu 0.5000 0.0000 0.5000 0.02948(16) Uani 1 2 d S . .
Cu2 Cu 0.46549(4) -0.21119(3) 0.28003(3) 0.03114(13) Uani 1 1 d . . .
Cu3 Cu 0.48523(4) -0.20968(3) 0.48899(3) 0.03069(13) Uani 1 1 d . . .
Cu4 Cu 0.51999(4) -0.01271(3) 0.70186(3) 0.03121(13) Uani 1 1 d . . .
O5 O 0.5555(2) -0.12845(19) 0.43873(18) 0.0330(6) Uani 1 1 d . . .
H5 H 0.6474 -0.1231 0.4505 0.040 Uiso 1 1 calc R . .
O6 O 0.4325(2) -0.05602(19) 0.57190(18) 0.0321(6) Uani 1 1 d . . .
H6 H 0.3414 -0.0565 0.5650 0.038 Uiso 1 1 calc R . .
O7 O 0.6329(2) 0.1033(2) 0.6922(2) 0.0407(7) Uani 1 1 d . . .
C8 C 0.7621(4) 0.1156(3) 0.7150(3) 0.0457(11) Uiso 1 1 d . . .
H8A H 0.7882 0.0847 0.7545 0.055 Uiso 1 1 calc R . .
H8B H 0.7923 0.1849 0.7512 0.055 Uiso 1 1 calc R . .
C9 C 0.8237(4) 0.0756(4) 0.6348(3) 0.0507(12) Uani 1 1 d . . .
F10 F 0.7996(3) 0.1152(3) 0.5778(2) 0.0689(9) Uani 1 1 d . . .
F11 F 0.9488(2) 0.0901(2) 0.6635(2) 0.0628(8) Uani 1 1 d . . .
F12 F 0.7923(3) -0.0197(2) 0.5818(2) 0.0720(9) Uani 1 1 d . . .
N13 N 0.5809(3) -0.3198(2) 0.2409(2) 0.0341(7) Uani 1 1 d . . .
C14 C 0.5651(4) -0.4078(3) 0.2373(3) 0.0409(10) Uani 1 1 d . . .
H14 H 0.4936 -0.4258 0.2530 0.049 Uiso 1 1 calc R . .
C15 C 0.6483(4) -0.4726(3) 0.2118(3) 0.0446(10) Uani 1 1 d . . .
H15 H 0.6338 -0.5337 0.2100 0.054 Uiso 1 1 calc R . .
C16 C 0.7545(5) -0.4464(3) 0.1887(3) 0.0485(11) Uani 1 1 d . . .
H16 H 0.8136 -0.4892 0.1716 0.058 Uiso 1 1 calc R . .
C17 C 0.7714(4) -0.3561(3) 0.1914(3) 0.0464(11) Uani 1 1 d . . .
H17 H 0.8421 -0.3370 0.1756 0.056 Uiso 1 1 calc R . .
C18 C 0.6836(4) -0.2946(3) 0.2174(3) 0.0367(9) Uani 1 1 d . . .
C19 C 0.6896(4) -0.1980(3) 0.2222(3) 0.0362(9) Uani 1 1 d . . .
N20 N 0.5932(3) -0.1514(2) 0.2469(2) 0.0343(7) Uani 1 1 d . . .
N21 N 0.6110(3) -0.0636(2) 0.2501(2) 0.0325(7) Uani 1 1 d . . .
C22 C 0.7222(4) -0.0557(3) 0.2267(3) 0.0369(9) Uani 1 1 d . . .
C23 C 0.7742(4) -0.1399(3) 0.2086(3) 0.0402(10) Uani 1 1 d . . .
H23 H 0.8502 -0.1544 0.1910 0.048 Uiso 1 1 calc R . .
C24 C 0.7750(4) 0.0371(3) 0.2283(3) 0.0426(10) Uani 1 1 d . . .
C25 C 0.8244(5) 0.1129(3) 0.3301(3) 0.0520(12) Uani 1 1 d . . .
H25A H 0.8845 0.0868 0.3606 0.078 Uiso 1 1 calc R . .
H25B H 0.7556 0.1281 0.3611 0.078 Uiso 1 1 calc R . .
H25C H 0.8640 0.1712 0.3325 0.078 Uiso 1 1 calc R . .
C26 C 0.6782(5) 0.0758(4) 0.1800(4) 0.0508(12) Uani 1 1 d . . .
H26A H 0.6080 0.0875 0.2096 0.076 Uiso 1 1 calc R . .
H26B H 0.6501 0.0287 0.1157 0.076 Uiso 1 1 calc R . .
H26C H 0.7148 0.1359 0.1838 0.076 Uiso 1 1 calc R . .
C27 C 0.8853(5) 0.0183(4) 0.1803(4) 0.0551(13) Uani 1 1 d . . .
H27A H 0.8576 -0.0325 0.1174 0.083 Uiso 1 1 calc R . .
H27B H 0.9504 -0.0017 0.2136 0.083 Uiso 1 1 calc R . .
H27C H 0.9174 0.0771 0.1796 0.083 Uiso 1 1 calc R . .
N28 N 0.3793(3) -0.2869(2) 0.5337(2) 0.0358(8) Uani 1 1 d . . .
C29 C 0.4001(4) -0.2840(3) 0.6171(3) 0.0404(10) Uani 1 1 d . . .
H29 H 0.4743 -0.2484 0.6597 0.049 Uiso 1 1 calc R . .
C30 C 0.3184(4) -0.3305(3) 0.6435(3) 0.0421(10) Uani 1 1 d . . .
H30 H 0.3358 -0.3265 0.7030 0.051 Uiso 1 1 calc R . .
C31 C 0.2099(4) -0.3834(3) 0.5803(3) 0.0424(10) Uani 1 1 d . . .
H31 H 0.1510 -0.4145 0.5969 0.051 Uiso 1 1 calc R . .
C32 C 0.1883(4) -0.3903(3) 0.4923(3) 0.0403(10) Uani 1 1 d . . .
H32 H 0.1161 -0.4277 0.4480 0.048 Uiso 1 1 calc R . .
C33 C 0.2747(4) -0.3413(3) 0.4710(3) 0.0350(9) Uani 1 1 d . . .
C34 C 0.2658(4) -0.3420(3) 0.3812(3) 0.0330(8) Uani 1 1 d . . .
N35 N 0.3558(3) -0.2827(2) 0.3788(2) 0.0318(7) Uani 1 1 d . . .
N36 N 0.3408(3) -0.2947(2) 0.2911(2) 0.0337(7) Uani 1 1 d . . .
C37 C 0.2422(4) -0.3636(3) 0.2379(3) 0.0341(9) Uani 1 1 d . . .
C38 C 0.1902(4) -0.3945(3) 0.2933(3) 0.0388(9) Uani 1 1 d . . .
H38 H 0.1198 -0.4406 0.2754 0.047 Uiso 1 1 calc R . .
C39 C 0.2020(4) -0.4011(3) 0.1339(3) 0.0386(9) Uani 1 1 d . . .
C40 C 0.0665(4) -0.3876(3) 0.1093(3) 0.0472(11) Uani 1 1 d . . .
H40A H 0.0574 -0.3198 0.1425 0.071 Uiso 1 1 calc R . .
H40B H 0.0140 -0.4259 0.1263 0.071 Uiso 1 1 calc R . .
H40C H 0.0418 -0.4086 0.0434 0.071 Uiso 1 1 calc R . .
C41 C 0.2140(4) -0.5098(3) 0.0876(3) 0.0501(12) Uani 1 1 d . . .
H41A H 0.1577 -0.5443 0.1057 0.075 Uiso 1 1 calc R . .
H41B H 0.2989 -0.5189 0.1068 0.075 Uiso 1 1 calc R . .
H41C H 0.1931 -0.5345 0.0211 0.075 Uiso 1 1 calc R . .
C42 C 0.2818(4) -0.3500(4) 0.0972(3) 0.0480(11) Uani 1 1 d . . .
H42A H 0.3678 -0.3598 0.1111 0.072 Uiso 1 1 calc R . .
H42B H 0.2759 -0.2812 0.1262 0.072 Uiso 1 1 calc R . .
H42C H 0.2525 -0.3763 0.0309 0.072 Uiso 1 1 calc R . .
N43 N 0.6341(3) 0.0227(3) 0.8290(2) 0.0374(8) Uani 1 1 d . . .
C44 C 0.6346(5) 0.1020(3) 0.9085(3) 0.0463(11) Uani 1 1 d . . .
H44 H 0.5680 0.1384 0.9114 0.056 Uiso 1 1 calc R . .
C45 C 0.7294(5) 0.1316(4) 0.9856(3) 0.0534(12) Uani 1 1 d . . .
H45 H 0.7281 0.1876 1.0399 0.064 Uiso 1 1 calc R . .
C46 C 0.8255(5) 0.0782(4) 0.9820(3) 0.0555(13) Uani 1 1 d . . .
H46 H 0.8911 0.0976 1.0340 0.067 Uiso 1 1 calc R . .
C47 C 0.8260(4) -0.0046(4) 0.9017(3) 0.0475(11) Uani 1 1 d . . .
H47 H 0.8901 -0.0431 0.8990 0.057 Uiso 1 1 calc R . .
C48 C 0.7295(4) -0.0296(3) 0.8250(3) 0.0378(9) Uani 1 1 d . . .
C49 C 0.7226(4) -0.1090(3) 0.7329(3) 0.0350(9) Uani 1 1 d . . .
N50 N 0.6275(3) -0.1119(2) 0.6679(2) 0.0327(7) Uani 1 1 d . . .
N51 N 0.6347(3) -0.1848(2) 0.5853(2) 0.0334(7) Uani 1 1 d . . .
C52 C 0.7360(4) -0.2276(3) 0.5993(3) 0.0364(9) Uani 1 1 d . . .
C53 C 0.7935(4) -0.1815(3) 0.6924(3) 0.0388(9) Uani 1 1 d . . .
H53 H 0.8651 -0.1961 0.7216 0.047 Uiso 1 1 calc R . .
C54 C 0.7727(4) -0.3099(3) 0.5192(3) 0.0398(10) Uani 1 1 d . . .
C55 C 0.8135(5) -0.2723(4) 0.4554(3) 0.0533(12) Uani 1 1 d . . .
H55A H 0.7435 -0.2505 0.4284 0.080 Uiso 1 1 calc R . .
H55B H 0.8426 -0.3238 0.4067 0.080 Uiso 1 1 calc R . .
H55C H 0.8803 -0.2186 0.4906 0.080 Uiso 1 1 calc R . .
C56 C 0.6629(4) -0.3917(3) 0.4642(3) 0.0463(11) Uani 1 1 d . . .
H56A H 0.6356 -0.4147 0.5048 0.069 Uiso 1 1 calc R . .
H56B H 0.6890 -0.4446 0.4147 0.069 Uiso 1 1 calc R . .
H56C H 0.5947 -0.3674 0.4382 0.069 Uiso 1 1 calc R . .
C57 C 0.8818(4) -0.3500(4) 0.5566(3) 0.0504(12) Uani 1 1 d . . .
H57A H 0.9509 -0.2984 0.5923 0.076 Uiso 1 1 calc R . .
H57B H 0.9075 -0.4011 0.5054 0.076 Uiso 1 1 calc R . .
H57C H 0.8560 -0.3758 0.5956 0.076 Uiso 1 1 calc R . .
B58 B 0.9272(5) 0.3518(4) 0.2042(4) 0.0494(13) Uani 1 1 d . . .
F59 F 0.9733(4) 0.2686(3) 0.1965(3) 0.0880(11) Uani 1 1 d . . .
F60 F 0.9580(3) 0.3776(3) 0.1395(2) 0.0833(11) Uani 1 1 d . . .
F61 F 0.7979(3) 0.3364(2) 0.1880(2) 0.0681(9) Uani 1 1 d . . .
F62 F 0.9716(3) 0.4272(2) 0.2909(2) 0.0728(9) Uani 1 1 d . . .
C63 C 0.6401(7) 0.5925(6) 0.6992(5) 0.093(2) Uani 1 1 d . . .
H63A H 0.6593 0.5327 0.7007 0.139 Uiso 1 1 calc R . .
H63B H 0.6944 0.6095 0.6667 0.139 Uiso 1 1 calc R . .
H63C H 0.5541 0.5839 0.6676 0.139 Uiso 1 1 calc R . .
C64 C 0.6597(7) 0.6716(6) 0.7956(5) 0.099(2) Uani 1 1 d . . .
H64A H 0.7458 0.6784 0.8281 0.118 Uiso 1 1 calc R . .
H64B H 0.6464 0.7329 0.7939 0.118 Uiso 1 1 calc R . .
O65 O 0.5806(4) 0.6532(3) 0.8426(3) 0.0897(14) Uani 1 1 d . . .
C66 C 0.6001(8) 0.7199(5) 0.9379(5) 0.096(2) Uani 1 1 d . . .
H66A H 0.5798 0.7831 0.9443 0.115 Uiso 1 1 calc R . .
H66B H 0.6878 0.7279 0.9678 0.115 Uiso 1 1 calc R . .
C67 C 0.5209(8) 0.6844(6) 0.9837(5) 0.114(3) Uani 1 1 d . . .
H67A H 0.4339 0.6820 0.9578 0.171 Uiso 1 1 calc R . .
H67B H 0.5397 0.7278 1.0494 0.171 Uiso 1 1 calc R . .
H67C H 0.5373 0.6200 0.9740 0.171 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
B B 0.0013 0.0007 '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'
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
O6 Cu1 O6 180.00 . 2_656 ?
O6 Cu1 O5 83.83(11) . . ?
O6 Cu1 O5 96.17(11) . 2_656 ?
O5 Cu1 O5 180.00 . 2_656 ?
O6 Cu1 O7 70.78(9) . . ?
O6 Cu1 O7 109.22(9) 2_656 . ?
O5 Cu1 O7 110.53(10) . . ?
O5 Cu1 O7 69.47(10) 2_656 . ?
N36 Cu2 N20 168.24(14) . . ?
N36 Cu2 O7 94.25(13) . 2_656 ?
N20 Cu2 O7 94.38(13) . 2_656 ?
N36 Cu2 N13 92.07(13) . . ?
N20 Cu2 N13 78.92(13) . . ?
O7 Cu2 N13 172.87(12) 2_656 . ?
N36 Cu2 O5 95.21(11) . . ?
N20 Cu2 O5 93.68(12) . . ?
O7 Cu2 O5 83.67(11) 2_656 . ?
N13 Cu2 O5 99.06(11) . . ?
N35 Cu3 N51 158.29(14) . . ?
N35 Cu3 O5 93.99(12) . . ?
N51 Cu3 O5 95.59(12) . . ?
N35 Cu3 N28 79.07(13) . . ?
N51 Cu3 N28 93.88(13) . . ?
O5 Cu3 N28 168.96(12) . . ?
N35 Cu3 O6 109.40(12) . . ?
N51 Cu3 O6 91.91(12) . . ?
O5 Cu3 O6 74.95(10) . . ?
N28 Cu3 O6 99.09(11) . . ?
N50 Cu4 N21 162.99(14) . 2_656 ?
N50 Cu4 O6 92.81(12) . . ?
N21 Cu4 O6 92.52(12) 2_656 . ?
N50 Cu4 N43 79.10(14) . . ?
N21 Cu4 N43 96.30(14) 2_656 . ?
O6 Cu4 N43 171.08(12) . . ?
N50 Cu4 O7 99.65(12) . . ?
N21 Cu4 O7 96.66(12) 2_656 . ?
O6 Cu4 O7 88.12(11) . . ?
N43 Cu4 O7 89.53(12) . . ?
Cu1 O5 Cu3 106.19(12) . . ?
Cu1 O5 Cu2 112.74(12) . . ?
Cu3 O5 Cu2 103.51(11) . . ?
Cu1 O6 Cu4 118.41(13) . . ?
Cu1 O6 Cu3 94.62(10) . . ?
Cu4 O6 Cu3 105.55(11) . . ?
C8 O7 Cu2 123.6(3) . 2_656 ?
C8 O7 Cu4 121.4(3) . . ?
Cu2 O7 Cu4 106.05(12) 2_656 . ?
C8 O7 Cu1 120.3(3) . . ?
Cu2 O7 Cu1 93.63(11) 2_656 . ?
Cu4 O7 Cu1 81.67(9) . . ?
O7 C8 C9 115.3(4) . . ?
F10 C9 F12 105.4(4) . . ?
F10 C9 F11 105.8(4) . . ?
F12 C9 F11 105.9(4) . . ?
F10 C9 C8 114.1(4) . . ?
F12 C9 C8 113.8(4) . . ?
F11 C9 C8 111.1(4) . . ?
C14 N13 C18 118.1(4) . . ?
C14 N13 Cu2 128.3(3) . . ?
C18 N13 Cu2 113.6(3) . . ?
N13 C14 C15 123.1(4) . . ?
C14 C15 C16 118.8(4) . . ?
C17 C16 C15 118.7(4) . . ?
C18 C17 C16 119.4(4) . . ?
N13 C18 C17 121.9(4) . . ?
N13 C18 C19 113.3(4) . . ?
C17 C18 C19 124.9(4) . . ?
N20 C19 C23 109.6(4) . . ?
N20 C19 C18 115.2(3) . . ?
C23 C19 C18 135.2(4) . . ?
C19 N20 N21 109.2(3) . . ?
C19 N20 Cu2 118.9(3) . . ?
N21 N20 Cu2 131.7(3) . . ?
N20 N21 C22 107.2(3) . . ?
N20 N21 Cu4 110.7(2) . 2_656 ?
C22 N21 Cu4 141.7(3) . 2_656 ?
N21 C22 C23 109.4(4) . . ?
N21 C22 C24 121.2(4) . . ?
C23 C22 C24 129.3(4) . . ?
C22 C23 C19 104.7(4) . . ?
C22 C24 C26 111.9(4) . . ?
C22 C24 C27 109.4(4) . . ?
C26 C24 C27 108.9(4) . . ?
C22 C24 C25 108.3(4) . . ?
C26 C24 C25 110.2(4) . . ?
C27 C24 C25 108.0(4) . . ?
C29 N28 C33 118.5(3) . . ?
C29 N28 Cu3 127.2(3) . . ?
C33 N28 Cu3 114.1(3) . . ?
N28 C29 C30 123.2(4) . . ?
C29 C30 C31 118.1(4) . . ?
C30 C31 C32 119.8(4) . . ?
C33 C32 C31 118.7(4) . . ?
N28 C33 C32 121.7(4) . . ?
N28 C33 C34 113.1(3) . . ?
C32 C33 C34 125.2(4) . . ?
N35 C34 C38 109.7(3) . . ?
N35 C34 C33 114.5(3) . . ?
C38 C34 C33 135.6(4) . . ?
C34 N35 N36 108.3(3) . . ?
C34 N35 Cu3 118.8(3) . . ?
N36 N35 Cu3 132.5(2) . . ?
C37 N36 N35 108.4(3) . . ?
C37 N36 Cu2 139.7(3) . . ?
N35 N36 Cu2 111.8(2) . . ?
N36 C37 C38 108.9(4) . . ?
N36 C37 C39 123.5(3) . . ?
C38 C37 C39 127.6(4) . . ?
C34 C38 C37 104.6(3) . . ?
C37 C39 C42 112.6(3) . . ?
C37 C39 C40 109.3(3) . . ?
C42 C39 C40 109.0(4) . . ?
C37 C39 C41 108.0(4) . . ?
C42 C39 C41 108.5(4) . . ?
C40 C39 C41 109.3(3) . . ?
C48 N43 C44 118.9(4) . . ?
C48 N43 Cu4 114.1(3) . . ?
C44 N43 Cu4 125.7(3) . . ?
N43 C44 C45 122.2(4) . . ?
C46 C45 C44 119.1(5) . . ?
C45 C46 C47 119.9(4) . . ?
C46 C47 C48 118.6(5) . . ?
N43 C48 C47 121.3(4) . . ?
N43 C48 C49 113.3(3) . . ?
C47 C48 C49 125.3(4) . . ?
N50 C49 C53 109.3(4) . . ?
N50 C49 C48 114.1(4) . . ?
C53 C49 C48 136.5(4) . . ?
C49 N50 N51 108.6(3) . . ?
C49 N50 Cu4 118.8(3) . . ?
N51 N50 Cu4 132.3(3) . . ?
N50 N51 C52 108.0(3) . . ?
N50 N51 Cu3 112.0(2) . . ?
C52 N51 Cu3 139.1(3) . . ?
N51 C52 C53 109.0(4) . . ?
N51 C52 C54 120.9(4) . . ?
C53 C52 C54 130.0(4) . . ?
C52 C53 C49 105.1(4) . . ?
C52 C54 C55 109.6(4) . . ?
C52 C54 C57 109.3(4) . . ?
C55 C54 C57 108.9(4) . . ?
C52 C54 C56 110.7(3) . . ?
C55 C54 C56 109.3(4) . . ?
C57 C54 C56 109.1(4) . . ?
F59 B58 F62 111.3(4) . . ?
F59 B58 F60 110.9(5) . . ?
F62 B58 F60 109.0(4) . . ?
F59 B58 F61 109.3(4) . . ?
F62 B58 F61 108.5(4) . . ?
F60 B58 F61 107.7(4) . . ?
O65 C64 C63 111.6(6) . . ?
C64 O65 C66 115.7(6) . . ?
O65 C66 C67 110.3(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
Cu1 O6 1.991(3) . ?
Cu1 O5 2.003(3) . ?
Cu1 O7 2.941(3) . ?
Cu1 Cu3 3.2056(5) . ?
Cu1 Cu4 3.4317(5) . ?
Cu1 Cu2 3.6498(5) . ?
Cu2 N36 1.955(3) . ?
Cu2 N20 1.956(3) . ?
Cu2 O7 1.983(3) 2_656 ?
Cu2 N13 2.119(3) . ?
Cu2 O5 2.373(3) . ?
Cu2 Cu4 3.3818(7) 2_656 ?
Cu2 Cu3 3.4466(7) . ?
Cu3 N35 1.958(3) . ?
Cu3 N51 1.987(3) . ?
Cu3 O5 2.006(3) . ?
Cu3 N28 2.097(3) . ?
Cu3 O6 2.357(3) . ?
Cu3 Cu4 3.4783(7) . ?
Cu4 N50 1.951(3) . ?
Cu4 N21 1.983(3) 2_656 ?
Cu4 O6 2.003(3) . ?
Cu4 N43 2.090(3) . ?
Cu4 O7 2.245(3) . ?
O7 C8 1.404(5) . ?
C8 C9 1.511(7) . ?
C9 F10 1.344(6) . ?
C9 F12 1.350(6) . ?
C9 F11 1.364(5) . ?
N13 C14 1.357(5) . ?
N13 C18 1.369(5) . ?
C14 C15 1.384(6) . ?
C15 C16 1.406(6) . ?
C16 C17 1.400(7) . ?
C17 C18 1.394(6) . ?
C18 C19 1.478(6) . ?
C19 N20 1.349(5) . ?
C19 C23 1.397(6) . ?
N20 N21 1.358(5) . ?
N21 C22 1.380(5) . ?
C22 C23 1.395(6) . ?
C22 C24 1.533(6) . ?
C24 C26 1.534(7) . ?
C24 C27 1.554(6) . ?
C24 C25 1.562(6) . ?
N28 C29 1.350(5) . ?
N28 C33 1.369(5) . ?
C29 C30 1.386(6) . ?
C30 C31 1.397(6) . ?
C31 C32 1.400(6) . ?
C32 C33 1.394(5) . ?
C33 C34 1.480(6) . ?
C34 N35 1.354(5) . ?
C34 C38 1.406(6) . ?
N35 N36 1.370(5) . ?
N36 C37 1.367(5) . ?
C37 C38 1.411(6) . ?
C37 C39 1.537(6) . ?
C39 C42 1.540(6) . ?
C39 C40 1.541(6) . ?
C39 C41 1.555(6) . ?
N43 C48 1.363(5) . ?
N43 C44 1.364(6) . ?
C44 C45 1.391(7) . ?
C45 C46 1.380(7) . ?
C46 C47 1.400(7) . ?
C47 C48 1.407(6) . ?
C48 C49 1.481(6) . ?
C49 N50 1.358(5) . ?
C49 C53 1.402(6) . ?
N50 N51 1.371(4) . ?
N51 C52 1.373(5) . ?
C52 C53 1.402(6) . ?
C52 C54 1.533(6) . ?
C54 C55 1.547(6) . ?
C54 C57 1.549(6) . ?
C54 C56 1.553(6) . ?
B58 F59 1.385(7) . ?
B58 F62 1.389(6) . ?
B58 F60 1.397(6) . ?
B58 F61 1.407(6) . ?
C63 C64 1.509(10) . ?
C64 O65 1.379(8) . ?
O65 C66 1.439(8) . ?
C66 C67 1.498(11) . ?
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
O5 H5 F12 1.00 2.33 3.058(4) 128.8 .
O6 H6 F10 1.00 2.37 3.040(4) 123.7 2_656
