#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/23/4502330.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_4502330
loop_
_publ_author_name
'Reger, Daniel L.'
'Sirianni, Eric'
'Horger, Jacob J.'
'Smith, Mark D.'
'Semeniuc, Radu F.'
_publ_section_title
;
 Supramolecular Architectures of Metal Complexes Controlled by a Strong
 π···π Stacking, 1,8-Naphthalimide Functionalized
 Third Generation Tris(pyrazolyl)methane Ligand
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              386
_journal_paper_doi               10.1021/cg901000d
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety
'C62 H50 Cu N14 O6, 2(B F4), 3(C2 H3 N), 0.5(C4 H10 O)'
_chemical_formula_sum            'C70 H64 B2 Cu F8 N17 O6.5'
_chemical_formula_weight         1484.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.6270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.3169(16)
_cell_length_b                   9.5421(5)
_cell_length_c                   26.2643(14)
_cell_measurement_reflns_used    8473
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      23.520
_cell_measurement_theta_min      2.256
_cell_volume                     6962.4(6)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_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  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            33492
_diffrn_reflns_theta_full        24.13
_diffrn_reflns_theta_max         24.13
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.402
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3064
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         5546
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0424
_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)+(0.0696P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                4120
_reflns_number_total             5546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901000d_si_004.cif
_cod_data_source_block           anti3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C70 H64 B2 Cu F8 N17 O6.50'
_cod_database_code               4502330
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.7500 0.7500 0.5000 0.03700(15) Uani 1 2 d S . .
C1 C 0.73511(9) 0.8257(3) 0.61096(10) 0.0393(6) Uani 1 1 d . . .
C2 C 0.72779(9) 0.8574(3) 0.66475(10) 0.0410(6) Uani 1 1 d . . .
H2A H 0.7491 0.7971 0.6932 0.049 Uiso 1 1 calc R . .
H2B H 0.7359 0.9565 0.6747 0.049 Uiso 1 1 calc R . .
C3 C 0.67205(9) 0.8411(3) 0.71183(10) 0.0434(6) Uani 1 1 d . . .
H3A H 0.6787 0.9376 0.7262 0.052 Uiso 1 1 calc R . .
H3B H 0.6938 0.7758 0.7377 0.052 Uiso 1 1 calc R . .
C4 C 0.62095(9) 0.8033(3) 0.70345(9) 0.0376(6) Uani 1 1 d . . .
C5 C 0.60863(10) 0.6723(3) 0.71725(10) 0.0449(7) Uani 1 1 d . . .
H5 H 0.6334 0.6080 0.7348 0.054 Uiso 1 1 calc R . .
C6 C 0.56095(10) 0.6326(3) 0.70599(10) 0.0452(7) Uani 1 1 d . . .
H6 H 0.5533 0.5428 0.7166 0.054 Uiso 1 1 calc R . .
C7 C 0.52435(9) 0.7243(3) 0.67910(10) 0.0394(6) Uani 1 1 d . . .
C8 C 0.53647(9) 0.8565(3) 0.66633(10) 0.0431(6) Uani 1 1 d . . .
H8 H 0.5117 0.9209 0.6488 0.052 Uiso 1 1 calc R . .
C9 C 0.58417(10) 0.8969(3) 0.67870(10) 0.0439(6) Uani 1 1 d . . .
H9 H 0.5918 0.9890 0.6702 0.053 Uiso 1 1 calc R . .
C10 C 0.47245(9) 0.6758(3) 0.66089(10) 0.0455(7) Uani 1 1 d . . .
H10A H 0.4657 0.6241 0.6904 0.055 Uiso 1 1 calc R . .
H10B H 0.4508 0.7581 0.6518 0.055 Uiso 1 1 calc R . .
C11 C 0.67625(9) 1.0230(3) 0.57205(11) 0.0461(7) Uani 1 1 d . . .
H11 H 0.6720 1.0589 0.6040 0.055 Uiso 1 1 calc R . .
C12 C 0.65550(10) 1.0726(3) 0.52151(12) 0.0555(8) Uani 1 1 d . . .
H12 H 0.6338 1.1491 0.5109 0.067 Uiso 1 1 calc R . .
C13 C 0.67254(11) 0.9883(3) 0.48851(12) 0.0545(7) Uani 1 1 d . . .
H13 H 0.6637 0.9981 0.4506 0.065 Uiso 1 1 calc R . .
C21 C 0.82211(10) 0.8968(3) 0.66041(12) 0.0565(8) Uani 1 1 d . . .
H21 H 0.8201 0.9159 0.6951 0.068 Uiso 1 1 calc R . .
C22 C 0.86226(11) 0.9072(4) 0.64520(13) 0.0706(9) Uani 1 1 d . . .
H22 H 0.8936 0.9355 0.6666 0.085 Uiso 1 1 calc R . .
C23 C 0.84744(12) 0.8676(4) 0.59168(13) 0.0673(9) Uani 1 1 d . . .
H23 H 0.8682 0.8640 0.5703 0.081 Uiso 1 1 calc R . .
C31 C 0.71124(11) 0.5746(3) 0.62418(12) 0.0565(8) Uani 1 1 d . . .
H31 H 0.7061 0.5836 0.6579 0.068 Uiso 1 1 calc R . .
C32 C 0.70597(12) 0.4557(3) 0.59444(12) 0.0619(8) Uani 1 1 d . . .
H32 H 0.6962 0.3661 0.6029 0.074 Uiso 1 1 calc R . .
C33 C 0.71779(10) 0.4923(3) 0.54923(11) 0.0516(7) Uani 1 1 d . . .
H33 H 0.7175 0.4295 0.5210 0.062 Uiso 1 1 calc R . .
C41 C 0.45139(8) 0.6496(3) 0.56304(10) 0.0396(6) Uani 1 1 d . . .
C42 C 0.44273(8) 0.5587(3) 0.51570(10) 0.0371(6) Uani 1 1 d . . .
C43 C 0.44753(8) 0.4116(3) 0.52204(10) 0.0364(6) Uani 1 1 d . . .
C44 C 0.46159(9) 0.3507(3) 0.57352(10) 0.0409(6) Uani 1 1 d . . .
C45 C 0.46998(9) 0.4400(3) 0.62147(11) 0.0417(6) Uani 1 1 d . . .
C46 C 0.43010(9) 0.6160(3) 0.46500(11) 0.0466(7) Uani 1 1 d . . .
H46 H 0.4274 0.7148 0.4608 0.056 Uiso 1 1 calc R . .
C47 C 0.42114(10) 0.5302(3) 0.41962(11) 0.0525(7) Uani 1 1 d . . .
H47 H 0.4122 0.5711 0.3848 0.063 Uiso 1 1 calc R . .
C48 C 0.42519(9) 0.3891(3) 0.42510(11) 0.0501(7) Uani 1 1 d . . .
H48 H 0.4187 0.3322 0.3939 0.060 Uiso 1 1 calc R . .
C49 C 0.43888(9) 0.3251(3) 0.47613(11) 0.0435(6) Uani 1 1 d . . .
C50 C 0.44474(11) 0.1792(3) 0.48353(13) 0.0590(8) Uani 1 1 d . . .
H50 H 0.4391 0.1197 0.4531 0.071 Uiso 1 1 calc R . .
C51 C 0.45839(12) 0.1224(3) 0.53379(14) 0.0663(9) Uani 1 1 d . . .
H51 H 0.4621 0.0238 0.5381 0.080 Uiso 1 1 calc R . .
C52 C 0.46697(11) 0.2081(3) 0.57887(13) 0.0577(8) Uani 1 1 d . . .
H52 H 0.4767 0.1673 0.6137 0.069 Uiso 1 1 calc R . .
N1 N 0.46314(7) 0.5836(2) 0.61326(8) 0.0387(5) Uani 1 1 d . . .
N11 N 0.70264(9) 0.8928(2) 0.51662(8) 0.0500(6) Uani 1 1 d . . .
N12 N 0.70414(7) 0.9131(2) 0.56855(8) 0.0388(5) Uani 1 1 d . . .
N21 N 0.80129(9) 0.8355(2) 0.57376(9) 0.0536(6) Uani 1 1 d . . .
N22 N 0.78567(8) 0.8542(2) 0.61695(8) 0.0433(5) Uani 1 1 d . . .
N31 N 0.72959(8) 0.6261(2) 0.55045(8) 0.0443(5) Uani 1 1 d . . .
N32 N 0.72515(8) 0.6777(2) 0.59728(8) 0.0418(5) Uani 1 1 d . . .
O1 O 0.67941(6) 0.83151(18) 0.66005(6) 0.0406(4) Uani 1 1 d . . .
O2 O 0.44867(7) 0.77647(18) 0.56012(8) 0.0532(5) Uani 1 1 d . . .
O3 O 0.48156(7) 0.39186(19) 0.66704(7) 0.0551(5) Uani 1 1 d . . .
B1 B 0.68153(12) 0.2484(4) 0.70429(13) 0.0474(8) Uani 1 1 d . . .
F1 F 0.68470(6) 0.39003(16) 0.71359(6) 0.0634(5) Uani 1 1 d . . .
F2 F 0.72260(6) 0.20236(19) 0.69388(8) 0.0729(5) Uani 1 1 d . . .
F3 F 0.67909(7) 0.17959(18) 0.74973(7) 0.0762(6) Uani 1 1 d . . .
F4 F 0.64270(6) 0.21459(19) 0.66061(7) 0.0743(5) Uani 1 1 d . . .
C53 C 0.6919(3) 0.7404(13) 0.8981(5) 0.119(3) Uani 0.75 1 d PD A 1
C54 C 0.6779(5) 0.8115(16) 0.8513(5) 0.171(4) Uani 0.75 1 d PD A 1
H54A H 0.6829 0.9121 0.8585 0.257 Uiso 0.75 1 calc PR A 1
H54B H 0.6437 0.7936 0.8326 0.257 Uiso 0.75 1 calc PR A 1
H54C H 0.6970 0.7807 0.8288 0.257 Uiso 0.75 1 calc PR A 1
N51 N 0.7124(3) 0.6891(5) 0.9378(2) 0.130(2) Uani 0.75 1 d PD A 1
C55 C 0.5746(2) 1.0970(6) 0.7958(3) 0.0811(19) Uani 0.75 1 d P B 2
C56 C 0.56164(17) 1.1889(5) 0.75174(19) 0.0770(13) Uani 0.75 1 d P B 2
H56A H 0.5477 1.2742 0.7613 0.115 Uiso 0.75 1 calc PR B 2
H56B H 0.5380 1.1434 0.7211 0.115 Uiso 0.75 1 calc PR B 2
H56C H 0.5903 1.2131 0.7421 0.115 Uiso 0.75 1 calc PR B 2
N52 N 0.5868(3) 1.0272(8) 0.8346(2) 0.124(2) Uani 0.75 1 d P B 2
C57 C 0.7051(7) 0.731(4) 0.9056(13) 0.0773(19) Uiso 0.25 1 d PD C 3
H57A H 0.7270 0.7984 0.9294 0.116 Uiso 0.25 1 calc PR C 3
H57B H 0.7237 0.6517 0.8990 0.116 Uiso 0.25 1 calc PR C 3
H57C H 0.6818 0.6974 0.9225 0.116 Uiso 0.25 1 calc PR C 3
C58 C 0.6787(9) 0.801(2) 0.8530(12) 0.0773(19) Uiso 0.25 1 d PD C 3
H58A H 0.6642 0.7312 0.8247 0.093 Uiso 0.25 1 calc PR C 3
H58B H 0.7006 0.8624 0.8410 0.093 Uiso 0.25 1 calc PR C 3
O4 O 0.6396(3) 0.8882(10) 0.8663(4) 0.0773(19) Uiso 0.25 1 d PD C 3
C59 C 0.6267(5) 0.9949(14) 0.8260(6) 0.0773(19) Uiso 0.25 1 d PD C 3
H59A H 0.6345 0.9629 0.7939 0.093 Uiso 0.25 1 calc PR C 3
H59B H 0.6456 1.0806 0.8398 0.093 Uiso 0.25 1 calc PR C 3
C60 C 0.5741(6) 1.028(3) 0.8106(10) 0.0773(19) Uiso 0.25 1 d PD C 3
H60A H 0.5576 0.9541 0.8238 0.116 Uiso 0.25 1 calc PR C 3
H60B H 0.5606 1.0342 0.7714 0.116 Uiso 0.25 1 calc PR C 3
H60C H 0.5697 1.1180 0.8265 0.116 Uiso 0.25 1 calc PR C 3
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
N31 Cu1 N31 180.00(8) . 7_666
N31 Cu1 N11 83.57(8) . .
N31 Cu1 N11 96.44(8) 7_666 .
N31 Cu1 N11 96.44(8) . 7_666
N31 Cu1 N11 83.56(8) 7_666 7_666
N11 Cu1 N11 179.997(1) . 7_666
N31 Cu1 N21 84.31(9) . .
N31 Cu1 N21 95.69(9) 7_666 .
N11 Cu1 N21 83.49(8) . .
N11 Cu1 N21 96.51(9) 7_666 .
N31 Cu1 N21 95.69(9) . 7_666
N31 Cu1 N21 84.31(9) 7_666 7_666
N11 Cu1 N21 96.51(9) . 7_666
N11 Cu1 N21 83.49(8) 7_666 7_666
N21 Cu1 N21 180.0 . 7_666
N12 C1 N32 109.8(2) . .
N12 C1 N22 109.77(19) . .
N32 C1 N22 108.73(19) . .
N12 C1 C2 111.0(2) . .
N32 C1 C2 110.0(2) . .
N22 C1 C2 107.5(2) . .
O1 C2 C1 108.7(2) . .
O1 C2 H2A 110.0 . .
C1 C2 H2A 110.0 . .
O1 C2 H2B 110.0 . .
C1 C2 H2B 110.0 . .
H2A C2 H2B 108.3 . .
O1 C3 C4 106.93(19) . .
O1 C3 H3A 110.3 . .
C4 C3 H3A 110.3 . .
O1 C3 H3B 110.3 . .
C4 C3 H3B 110.3 . .
H3A C3 H3B 108.6 . .
C5 C4 C9 118.4(2) . .
C5 C4 C3 121.1(2) . .
C9 C4 C3 120.5(2) . .
C4 C5 C6 121.4(2) . .
C4 C5 H5 119.3 . .
C6 C5 H5 119.3 . .
C5 C6 C7 119.9(2) . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C8 C7 C6 118.8(2) . .
C8 C7 C10 120.9(2) . .
C6 C7 C10 120.2(2) . .
C7 C8 C9 121.1(2) . .
C7 C8 H8 119.5 . .
C9 C8 H8 119.5 . .
C8 C9 C4 120.3(2) . .
C8 C9 H9 119.8 . .
C4 C9 H9 119.8 . .
N1 C10 C7 110.11(19) . .
N1 C10 H10A 109.6 . .
C7 C10 H10A 109.6 . .
N1 C10 H10B 109.6 . .
C7 C10 H10B 109.6 . .
H10A C10 H10B 108.2 . .
N12 C11 C12 107.2(2) . .
N12 C11 H11 126.4 . .
C12 C11 H11 126.4 . .
C11 C12 C13 105.7(2) . .
C11 C12 H12 127.1 . .
C13 C12 H12 127.1 . .
N11 C13 C12 111.2(3) . .
N11 C13 H13 124.4 . .
C12 C13 H13 124.4 . .
N22 C21 C22 107.3(3) . .
N22 C21 H21 126.3 . .
C22 C21 H21 126.3 . .
C21 C22 C23 104.9(3) . .
C21 C22 H22 127.5 . .
C23 C22 H22 127.5 . .
N21 C23 C22 112.3(3) . .
N21 C23 H23 123.9 . .
C22 C23 H23 123.9 . .
N32 C31 C32 107.8(2) . .
N32 C31 H31 126.1 . .
C32 C31 H31 126.1 . .
C31 C32 C33 105.6(3) . .
C31 C32 H32 127.2 . .
C33 C32 H32 127.2 . .
N31 C33 C32 111.0(2) . .
N31 C33 H33 124.5 . .
C32 C33 H33 124.5 . .
O2 C41 N1 119.9(2) . .
O2 C41 C42 123.0(2) . .
N1 C41 C42 117.1(2) . .
C46 C42 C43 119.6(2) . .
C46 C42 C41 120.3(2) . .
C43 C42 C41 120.1(2) . .
C44 C43 C42 120.7(2) . .
C44 C43 C49 119.7(2) . .
C42 C43 C49 119.6(2) . .
C52 C44 C43 119.8(2) . .
C52 C44 C45 120.2(2) . .
C43 C44 C45 120.0(2) . .
O3 C45 N1 120.1(2) . .
O3 C45 C44 122.5(2) . .
N1 C45 C44 117.4(2) . .
C42 C46 C47 120.7(3) . .
C42 C46 H46 119.7 . .
C47 C46 H46 119.7 . .
C48 C47 C46 120.3(3) . .
C48 C47 H47 119.9 . .
C46 C47 H47 119.9 . .
C47 C48 C49 121.3(3) . .
C47 C48 H48 119.3 . .
C49 C48 H48 119.3 . .
C50 C49 C48 123.0(3) . .
C50 C49 C43 118.6(3) . .
C48 C49 C43 118.4(2) . .
C51 C50 C49 120.8(3) . .
C51 C50 H50 119.6 . .
C49 C50 H50 119.6 . .
C50 C51 C52 120.4(3) . .
C50 C51 H51 119.8 . .
C52 C51 H51 119.8 . .
C44 C52 C51 120.7(3) . .
C44 C52 H52 119.6 . .
C51 C52 H52 119.6 . .
C45 N1 C41 124.6(2) . .
C45 N1 C10 118.4(2) . .
C41 N1 C10 116.8(2) . .
C13 N11 N12 105.3(2) . .
C13 N11 Cu1 134.81(18) . .
N12 N11 Cu1 119.37(16) . .
C11 N12 N11 110.6(2) . .
C11 N12 C1 129.5(2) . .
N11 N12 C1 119.79(19) . .
C23 N21 N22 104.6(2) . .
C23 N21 Cu1 137.45(19) . .
N22 N21 Cu1 117.73(17) . .
C21 N22 N21 110.9(2) . .
C21 N22 C1 130.2(2) . .
N21 N22 C1 118.9(2) . .
C33 N31 N32 105.7(2) . .
C33 N31 Cu1 133.27(18) . .
N32 N31 Cu1 121.07(16) . .
C31 N32 N31 109.9(2) . .
C31 N32 C1 130.2(2) . .
N31 N32 C1 119.92(19) . .
C2 O1 C3 110.84(18) . .
F1 B1 F4 111.8(3) . .
F1 B1 F3 109.5(2) . .
F4 B1 F3 110.6(3) . .
F1 B1 F2 109.5(2) . .
F4 B1 F2 107.5(2) . .
F3 B1 F2 107.9(3) . .
N51 C53 C54 166.5(15) . .
N52 C55 C56 175.7(8) . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C58 C57 H57A 109.5 . .
C58 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C58 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C57 C58 O4 103.4(15) . .
C57 C58 H58A 111.1 . .
O4 C58 H58A 111.1 . .
C57 C58 H58B 111.1 . .
O4 C58 H58B 111.1 . .
H58A C58 H58B 109.0 . .
C59 O4 C58 104.7(11) . .
O4 C59 C60 111.0(14) . .
O4 C59 H59A 109.4 . .
C60 C59 H59A 109.4 . .
O4 C59 H59B 109.4 . .
C60 C59 H59B 109.4 . .
H59A C59 H59B 108.0 . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N31 2.005(2) .
Cu1 N31 2.005(2) 7_666
Cu1 N11 2.089(2) .
Cu1 N11 2.089(2) 7_666
Cu1 N21 2.195(2) .
Cu1 N21 2.195(2) 7_666
C1 N12 1.454(3) .
C1 N32 1.464(3) .
C1 N22 1.465(3) .
C1 C2 1.525(3) .
C2 O1 1.406(3) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 O1 1.446(3) .
C3 C4 1.487(3) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.382(4) .
C4 C9 1.391(4) .
C5 C6 1.386(4) .
C5 H5 0.9500 .
C6 C7 1.390(4) .
C6 H6 0.9500 .
C7 C8 1.381(3) .
C7 C10 1.514(3) .
C8 C9 1.385(4) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 N1 1.481(3) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 N12 1.350(3) .
C11 C12 1.356(4) .
C11 H11 0.9500 .
C12 C13 1.387(4) .
C12 H12 0.9500 .
C13 N11 1.318(3) .
C13 H13 0.9500 .
C21 N22 1.353(3) .
C21 C22 1.362(4) .
C21 H21 0.9500 .
C22 C23 1.385(4) .
C22 H22 0.9500 .
C23 N21 1.319(4) .
C23 H23 0.9500 .
C31 N32 1.348(3) .
C31 C32 1.359(4) .
C31 H31 0.9500 .
C32 C33 1.384(4) .
C32 H32 0.9500 .
C33 N31 1.321(3) .
C33 H33 0.9500 .
C41 O2 1.214(3) .
C41 N1 1.402(3) .
C41 C42 1.470(3) .
C42 C46 1.376(3) .
C42 C43 1.415(3) .
C43 C44 1.407(3) .
C43 C49 1.416(3) .
C44 C52 1.372(4) .
C44 C45 1.474(4) .
C45 O3 1.224(3) .
C45 N1 1.392(3) .
C46 C47 1.400(4) .
C46 H46 0.9500 .
C47 C48 1.355(4) .
C47 H47 0.9500 .
C48 C49 1.410(4) .
C48 H48 0.9500 .
C49 C50 1.408(4) .
C50 C51 1.363(4) .
C50 H50 0.9500 .
C51 C52 1.394(4) .
C51 H51 0.9500 .
C52 H52 0.9500 .
N11 N12 1.364(3) .
N21 N22 1.364(3) .
N31 N32 1.369(3) .
B1 F1 1.371(3) .
B1 F4 1.372(4) .
B1 F3 1.384(3) .
B1 F2 1.389(4) .
C53 N51 1.136(10) .
C53 C54 1.348(13) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 N52 1.175(8) .
C55 C56 1.404(7) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 C58 1.507(19) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 O4 1.545(17) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
O4 C59 1.430(12) .
C59 C60 1.496(17) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
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
N12 C1 C2 O1 59.7(3) .
N32 C1 C2 O1 -62.0(3) .
N22 C1 C2 O1 179.70(19) .
O1 C3 C4 C5 101.9(3) .
O1 C3 C4 C9 -74.5(3) .
C9 C4 C5 C6 1.3(4) .
C3 C4 C5 C6 -175.2(2) .
C4 C5 C6 C7 1.6(4) .
C5 C6 C7 C8 -3.0(4) .
C5 C6 C7 C10 172.8(2) .
C6 C7 C8 C9 1.6(4) .
C10 C7 C8 C9 -174.2(2) .
C7 C8 C9 C4 1.2(4) .
C5 C4 C9 C8 -2.7(4) .
C3 C4 C9 C8 173.8(2) .
C8 C7 C10 N1 101.0(3) .
C6 C7 C10 N1 -74.7(3) .
N12 C11 C12 C13 -0.4(3) .
C11 C12 C13 N11 -0.8(3) .
N22 C21 C22 C23 -0.6(4) .
C21 C22 C23 N21 0.6(4) .
N32 C31 C32 C33 0.6(4) .
C31 C32 C33 N31 -0.2(4) .
O2 C41 C42 C46 -1.1(4) .
N1 C41 C42 C46 178.7(2) .
O2 C41 C42 C43 178.6(2) .
N1 C41 C42 C43 -1.5(3) .
C46 C42 C43 C44 178.4(2) .
C41 C42 C43 C44 -1.4(3) .
C46 C42 C43 C49 -0.5(3) .
C41 C42 C43 C49 179.7(2) .
C42 C43 C44 C52 -178.7(2) .
C49 C43 C44 C52 0.2(4) .
C42 C43 C44 C45 1.9(3) .
C49 C43 C44 C45 -179.1(2) .
C52 C44 C45 O3 -0.5(4) .
C43 C44 C45 O3 178.9(2) .
C52 C44 C45 N1 -179.0(2) .
C43 C44 C45 N1 0.4(3) .
C43 C42 C46 C47 1.1(4) .
C41 C42 C46 C47 -179.1(2) .
C42 C46 C47 C48 -0.5(4) .
C46 C47 C48 C49 -0.7(4) .
C47 C48 C49 C50 -178.2(3) .
C47 C48 C49 C43 1.2(4) .
C44 C43 C49 C50 -0.1(4) .
C42 C43 C49 C50 178.9(2) .
C44 C43 C49 C48 -179.5(2) .
C42 C43 C49 C48 -0.6(3) .
C48 C49 C50 C51 179.5(3) .
C43 C49 C50 C51 0.1(4) .
C49 C50 C51 C52 -0.2(5) .
C43 C44 C52 C51 -0.4(4) .
C45 C44 C52 C51 179.0(3) .
C50 C51 C52 C44 0.4(5) .
O3 C45 N1 C41 177.9(2) .
C44 C45 N1 C41 -3.6(3) .
O3 C45 N1 C10 2.9(3) .
C44 C45 N1 C10 -178.6(2) .
O2 C41 N1 C45 -176.0(2) .
C42 C41 N1 C45 4.1(3) .
O2 C41 N1 C10 -0.9(3) .
C42 C41 N1 C10 179.22(19) .
C7 C10 N1 C45 90.5(3) .
C7 C10 N1 C41 -84.9(3) .
C12 C13 N11 N12 1.6(3) .
C12 C13 N11 Cu1 -169.5(2) .
N31 Cu1 N11 C13 -143.8(3) .
N31 Cu1 N11 C13 36.2(3) 7_666
N21 Cu1 N11 C13 131.2(3) .
N21 Cu1 N11 C13 -48.8(3) 7_666
N31 Cu1 N11 N12 46.07(18) .
N31 Cu1 N11 N12 -133.93(18) 7_666
N21 Cu1 N11 N12 -38.91(18) .
N21 Cu1 N11 N12 141.10(18) 7_666
C12 C11 N12 N11 1.4(3) .
C12 C11 N12 C1 178.0(2) .
C13 N11 N12 C11 -1.9(3) .
Cu1 N11 N12 C11 170.87(17) .
C13 N11 N12 C1 -178.9(2) .
Cu1 N11 N12 C1 -6.1(3) .
N32 C1 N12 C11 130.6(2) .
N22 C1 N12 C11 -109.9(3) .
C2 C1 N12 C11 8.8(3) .
N32 C1 N12 N11 -53.0(3) .
N22 C1 N12 N11 66.5(3) .
C2 C1 N12 N11 -174.8(2) .
C22 C23 N21 N22 -0.3(4) .
C22 C23 N21 Cu1 -174.1(2) .
N31 Cu1 N21 C23 133.5(3) .
N31 Cu1 N21 C23 -46.5(3) 7_666
N11 Cu1 N21 C23 -142.4(3) .
N11 Cu1 N21 C23 37.6(3) 7_666
N31 Cu1 N21 N22 -39.78(18) .
N31 Cu1 N21 N22 140.23(18) 7_666
N11 Cu1 N21 N22 44.37(18) .
N11 Cu1 N21 N22 -135.63(18) 7_666
C22 C21 N22 N21 0.5(3) .
C22 C21 N22 C1 179.6(3) .
C23 N21 N22 C21 -0.1(3) .
Cu1 N21 N22 C21 175.13(18) .
C23 N21 N22 C1 -179.4(2) .
Cu1 N21 N22 C1 -4.1(3) .
N12 C1 N22 C21 122.6(3) .
N32 C1 N22 C21 -117.3(3) .
C2 C1 N22 C21 1.8(4) .
N12 C1 N22 N21 -58.4(3) .
N32 C1 N22 N21 61.8(3) .
C2 C1 N22 N21 -179.1(2) .
C32 C33 N31 N32 -0.3(3) .
C32 C33 N31 Cu1 -179.8(2) .
N11 Cu1 N31 C33 136.6(3) .
N11 Cu1 N31 C33 -43.4(3) 7_666
N21 Cu1 N31 C33 -139.3(3) .
N21 Cu1 N31 C33 40.7(3) 7_666
N11 Cu1 N31 N32 -42.77(18) .
N11 Cu1 N31 N32 137.23(18) 7_666
N21 Cu1 N31 N32 41.29(19) .
N21 Cu1 N31 N32 -138.71(19) 7_666
C32 C31 N32 N31 -0.8(3) .
C32 C31 N32 C1 179.0(3) .
C33 N31 N32 C31 0.7(3) .
Cu1 N31 N32 C31 -179.79(19) .
C33 N31 N32 C1 -179.2(2) .
Cu1 N31 N32 C1 0.4(3) .
N12 C1 N32 C31 -122.1(3) .
N22 C1 N32 C31 117.8(3) .
C2 C1 N32 C31 0.3(4) .
N12 C1 N32 N31 57.7(3) .
N22 C1 N32 N31 -62.4(3) .
C2 C1 N32 N31 -179.9(2) .
C1 C2 O1 C3 172.0(2) .
C4 C3 O1 C2 -176.4(2) .
C57 C58 O4 C59 158.1(19) .
C58 O4 C59 C60 144.7(18) .
