# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cu1pdt
_database_code_depnum_ccdc_archive 'CCDC 1400778'
_audit_update_record             
;
2015-05-14 deposited with the CCDC.
2015-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'Bis(3-(2-pyridyl)-5,6-diphenyl-1,2,4-triazine)copper(I) tetrafluoroborate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H28 Cu N8 1+, B F4 1-'
_chemical_formula_sum            'C40 H28 B Cu F4 N8'
_chemical_formula_weight         771.05

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.912(3)
_cell_length_b                   12.707(3)
_cell_length_c                   14.428(3)
_cell_angle_alpha                68.615(4)
_cell_angle_beta                 68.335(4)
_cell_angle_gamma                75.403(4)
_cell_volume                     1715.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7618
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            dark_red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             788
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_process_details   
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           ?

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.00
_diffrn_reflns_number            16355
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         27.48
_reflns_number_total             7668
_reflns_number_gt                4683
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        'CrystalStructure 3.8'
_computing_structure_solution    'DIRDIF99 (PATTY)'
_computing_structure_refinement  SHELXL-97
_computing_molecular_graphics    'ORTEP3 for win'
_computing_publication_material  SHELXL-97

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0795P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0051(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7668
_refine_ls_number_parameters     488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1614
_refine_ls_wR_factor_gt          0.1288
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.25723(4) 0.11376(3) 0.27080(3) 0.04430(17) Uani 1 1 d . . .
F1 F 0.7076(5) 0.3229(3) 0.2060(2) 0.1626(19) Uani 1 1 d . . .
F2 F 0.5219(3) 0.2399(2) 0.2890(2) 0.1350(14) Uani 1 1 d . . .
F3 F 0.7082(3) 0.1409(2) 0.2183(3) 0.1198(11) Uani 1 1 d . . .
F4 F 0.6155(3) 0.2816(3) 0.1163(2) 0.1167(11) Uani 1 1 d . . .
N1 N 0.2188(2) -0.12476(19) 0.31401(19) 0.0381(6) Uani 1 1 d . . .
N2 N 0.1977(2) -0.0397(2) 0.35379(19) 0.0397(6) Uani 1 1 d . . .
N32 N 0.2139(2) 0.1264(2) 0.4158(2) 0.0406(6) Uani 1 1 d . . .
N4 N 0.1561(2) -0.1665(2) 0.52647(19) 0.0398(6) Uani 1 1 d . . .
N11 N 0.6193(3) 0.0963(2) -0.0324(2) 0.0495(7) Uani 1 1 d . . .
N12 N 0.5124(3) 0.1761(2) -0.0274(2) 0.0496(7) Uani 1 1 d . . .
N132 N 0.2220(3) 0.2579(2) 0.1613(2) 0.0430(6) Uani 1 1 d . . .
N14 N 0.4363(2) 0.09900(19) 0.15682(19) 0.0382(6) Uani 1 1 d . . .
C3 C 0.1751(3) -0.0643(2) 0.4567(2) 0.0368(7) Uani 1 1 d . . .
C5 C 0.1729(3) -0.2525(2) 0.4885(2) 0.0383(7) Uani 1 1 d . . .
C6 C 0.2124(3) -0.2322(2) 0.3794(2) 0.0365(7) Uani 1 1 d . . .
C31 C 0.1718(3) 0.0310(2) 0.4936(2) 0.0389(7) Uani 1 1 d . . .
C33 C 0.2148(3) 0.2154(3) 0.4439(3) 0.0511(8) Uani 1 1 d . . .
H33 H 0.2441 0.2827 0.3905 0.061 Uiso 1 1 calc R . .
C34 C 0.1755(3) 0.2137(3) 0.5461(3) 0.0560(9) Uani 1 1 d . . .
H34 H 0.1776 0.2788 0.5628 0.067 Uiso 1 1 calc R . .
C35 C 0.1327(4) 0.1169(3) 0.6243(3) 0.0574(9) Uani 1 1 d . . .
H35 H 0.1047 0.1142 0.6956 0.069 Uiso 1 1 calc R . .
C36 C 0.1312(3) 0.0230(3) 0.5972(3) 0.0500(8) Uani 1 1 d . . .
H36 H 0.1025 -0.0451 0.6495 0.060 Uiso 1 1 calc R . .
C51 C 0.1502(3) -0.3647(2) 0.5691(2) 0.0405(7) Uani 1 1 d . . .
C52 C 0.2118(3) -0.3999(3) 0.6455(2) 0.0465(8) Uani 1 1 d . . .
H52 H 0.2660 -0.3525 0.6463 0.056 Uiso 1 1 calc R . .
C53 C 0.1941(4) -0.5048(3) 0.7209(3) 0.0578(9) Uani 1 1 d . . .
H53 H 0.2393 -0.5309 0.7719 0.069 Uiso 1 1 calc R . .
C54 C 0.1108(4) -0.5718(3) 0.7223(3) 0.0621(10) Uani 1 1 d . . .
H54 H 0.0985 -0.6436 0.7744 0.074 Uiso 1 1 calc R . .
C55 C 0.0458(4) -0.5344(3) 0.6483(3) 0.0545(9) Uani 1 1 d . . .
H55 H -0.0137 -0.5793 0.6508 0.065 Uiso 1 1 calc R . .
C56 C 0.0664(3) -0.4321(3) 0.5705(3) 0.0471(8) Uani 1 1 d . . .
H56 H 0.0237 -0.4077 0.5180 0.057 Uiso 1 1 calc R . .
C61 C 0.2538(3) -0.3205(2) 0.3249(2) 0.0402(7) Uani 1 1 d . . .
C62 C 0.3188(3) -0.4289(3) 0.3645(3) 0.0441(7) Uani 1 1 d . . .
H62 H 0.3317 -0.4497 0.4309 0.053 Uiso 1 1 calc R . .
C63 C 0.3644(4) -0.5058(3) 0.3080(3) 0.0524(9) Uani 1 1 d . . .
H63 H 0.4098 -0.5786 0.3351 0.063 Uiso 1 1 calc R . .
C64 C 0.3446(4) -0.4779(3) 0.2129(3) 0.0559(9) Uani 1 1 d . . .
H64 H 0.3746 -0.5317 0.1750 0.067 Uiso 1 1 calc R . .
C65 C 0.2803(4) -0.3705(3) 0.1722(3) 0.0519(8) Uani 1 1 d . . .
H65 H 0.2662 -0.3509 0.1064 0.062 Uiso 1 1 calc R . .
C66 C 0.2371(3) -0.2924(3) 0.2275(2) 0.0448(7) Uani 1 1 d . . .
H66 H 0.1954 -0.2185 0.1986 0.054 Uiso 1 1 calc R . .
C13 C 0.4312(3) 0.1786(2) 0.0656(2) 0.0388(7) Uani 1 1 d . . .
C15 C 0.5403(3) 0.0160(2) 0.1530(2) 0.0381(7) Uani 1 1 d . . .
C16 C 0.6387(3) 0.0207(3) 0.0555(2) 0.0413(7) Uani 1 1 d . . .
C131 C 0.3223(3) 0.2750(2) 0.0706(2) 0.0415(7) Uani 1 1 d . . .
C133 C 0.1198(4) 0.3432(3) 0.1695(3) 0.0560(9) Uani 1 1 d . . .
H133 H 0.0477 0.3336 0.2326 0.067 Uiso 1 1 calc R . .
C134 C 0.1163(4) 0.4444(3) 0.0888(3) 0.0608(10) Uani 1 1 d . . .
H134 H 0.0422 0.5024 0.0968 0.073 Uiso 1 1 calc R . .
C135 C 0.2196(4) 0.4602(3) -0.0017(3) 0.0586(9) Uani 1 1 d . . .
H135 H 0.2192 0.5299 -0.0568 0.070 Uiso 1 1 calc R . .
C136 C 0.3246(4) 0.3741(3) -0.0125(3) 0.0515(8) Uani 1 1 d . . .
H136 H 0.3969 0.3825 -0.0755 0.062 Uiso 1 1 calc R . .
C151 C 0.5396(3) -0.0759(2) 0.2521(2) 0.0408(7) Uani 1 1 d . . .
C152 C 0.5108(3) -0.0480(3) 0.3436(2) 0.0456(8) Uani 1 1 d . . .
H152 H 0.4981 0.0297 0.3409 0.055 Uiso 1 1 calc R . .
C153 C 0.5007(3) -0.1322(3) 0.4373(3) 0.0567(9) Uani 1 1 d . . .
H153 H 0.4802 -0.1126 0.4995 0.068 Uiso 1 1 calc R . .
C154 C 0.5205(3) -0.2457(3) 0.4417(3) 0.0620(10) Uani 1 1 d . . .
H154 H 0.5129 -0.3037 0.5068 0.074 Uiso 1 1 calc R . .
C155 C 0.5511(3) -0.2747(3) 0.3516(3) 0.0573(10) Uani 1 1 d . . .
H155 H 0.5659 -0.3527 0.3547 0.069 Uiso 1 1 calc R . .
C156 C 0.5603(3) -0.1901(3) 0.2564(3) 0.0484(8) Uani 1 1 d . . .
H156 H 0.5806 -0.2100 0.1945 0.058 Uiso 1 1 calc R . .
C161 C 0.7706(3) -0.0518(2) 0.0397(2) 0.0404(7) Uani 1 1 d . . .
C162 C 0.8395(3) -0.0822(3) 0.1107(3) 0.0463(8) Uani 1 1 d . . .
H162 H 0.8000 -0.0620 0.1736 0.056 Uiso 1 1 calc R . .
C163 C 0.9665(3) -0.1423(3) 0.0902(3) 0.0536(9) Uani 1 1 d . . .
H163 H 1.0140 -0.1627 0.1392 0.064 Uiso 1 1 calc R . .
C164 C 1.0242(4) -0.1725(3) 0.0001(3) 0.0582(10) Uani 1 1 d . . .
H164 H 1.1109 -0.2146 -0.0128 0.070 Uiso 1 1 calc R . .
C165 C 0.9569(4) -0.1420(3) -0.0718(3) 0.0568(9) Uani 1 1 d . . .
H165 H 0.9970 -0.1634 -0.1341 0.068 Uiso 1 1 calc R . .
C166 C 0.8307(3) -0.0801(3) -0.0533(3) 0.0493(8) Uani 1 1 d . . .
H166 H 0.7853 -0.0570 -0.1040 0.059 Uiso 1 1 calc R . .
B1 B 0.6395(5) 0.2488(4) 0.2095(4) 0.0636(12) Uani 1 1 d . . .


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 N132 1.995(2) . ?
Cu1 N2 2.005(2) . ?
Cu1 N32 2.026(3) . ?
Cu1 N14 2.055(2) . ?
F1 B1 1.316(5) . ?
F2 B1 1.366(5) . ?
F3 B1 1.372(5) . ?
F4 B1 1.359(5) . ?
N1 N2 1.334(3) . ?
N1 C6 1.348(4) . ?
N2 C3 1.339(4) . ?
N32 C33 1.336(4) . ?
N32 C31 1.359(4) . ?
N4 C3 1.331(4) . ?
N4 C5 1.337(4) . ?
N11 C16 1.336(4) . ?
N11 N12 1.338(4) . ?
N12 C13 1.314(4) . ?
N132 C131 1.346(4) . ?
N132 C133 1.349(4) . ?
N14 C15 1.340(4) . ?
N14 C13 1.346(4) . ?
C3 C31 1.479(4) . ?
C5 C6 1.411(4) . ?
C5 C51 1.484(4) . ?
C6 C61 1.486(4) . ?
C31 C36 1.365(4) . ?
C33 C34 1.369(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C51 C52 1.379(4) . ?
C51 C56 1.393(4) . ?
C52 C53 1.384(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.385(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.374(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.378(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C66 1.388(4) . ?
C61 C62 1.399(4) . ?
C62 C63 1.381(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.370(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.391(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.382(4) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C13 C131 1.478(4) . ?
C15 C16 1.412(4) . ?
C15 C151 1.479(4) . ?
C16 C161 1.488(4) . ?
C131 C136 1.384(4) . ?
C133 C134 1.388(5) . ?
C133 H133 0.9500 . ?
C134 C135 1.361(5) . ?
C134 H134 0.9500 . ?
C135 C136 1.377(5) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C151 C156 1.392(4) . ?
C151 C152 1.395(5) . ?
C152 C153 1.372(4) . ?
C152 H152 0.9500 . ?
C153 C154 1.384(5) . ?
C153 H153 0.9500 . ?
C154 C155 1.380(5) . ?
C154 H154 0.9500 . ?
C155 C156 1.388(5) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
C161 C162 1.377(4) . ?
C161 C166 1.395(4) . ?
C162 C163 1.385(4) . ?
C162 H162 0.9500 . ?
C163 C164 1.368(5) . ?
C163 H163 0.9500 . ?
C164 C165 1.375(5) . ?
C164 H164 0.9500 . ?
C165 C166 1.387(5) . ?
C165 H165 0.9500 . ?
C166 H166 0.9500 . ?

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
N132 Cu1 N2 142.92(11) . . ?
N132 Cu1 N32 116.15(10) . . ?
N2 Cu1 N32 81.83(10) . . ?
N132 Cu1 N14 82.60(10) . . ?
N2 Cu1 N14 110.71(9) . . ?
N32 Cu1 N14 131.10(10) . . ?
N2 N1 C6 118.8(2) . . ?
N1 N2 C3 118.9(2) . . ?
N1 N2 Cu1 124.37(19) . . ?
C3 N2 Cu1 113.34(19) . . ?
C33 N32 C31 117.4(3) . . ?
C33 N32 Cu1 129.3(2) . . ?
C31 N32 Cu1 113.26(19) . . ?
C3 N4 C5 116.5(3) . . ?
C16 N11 N12 119.8(3) . . ?
C13 N12 N11 118.0(3) . . ?
C131 N132 C133 116.9(3) . . ?
C131 N132 Cu1 113.7(2) . . ?
C133 N132 Cu1 129.0(2) . . ?
C15 N14 C13 117.0(2) . . ?
C15 N14 Cu1 131.9(2) . . ?
C13 N14 Cu1 109.75(19) . . ?
N4 C3 N2 125.2(3) . . ?
N4 C3 C31 118.6(3) . . ?
N2 C3 C31 116.2(3) . . ?
N4 C5 C6 119.7(3) . . ?
N4 C5 C51 114.7(3) . . ?
C6 C5 C51 125.6(3) . . ?
N1 C6 C5 120.2(3) . . ?
N1 C6 C61 113.8(3) . . ?
C5 C6 C61 126.0(3) . . ?
N32 C31 C36 123.1(3) . . ?
N32 C31 C3 114.3(3) . . ?
C36 C31 C3 122.6(3) . . ?
N32 C33 C34 122.9(3) . . ?
N32 C33 H33 118.6 . . ?
C34 C33 H33 118.6 . . ?
C33 C34 C35 119.3(3) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C34 C35 C36 119.0(3) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C31 C36 C35 118.4(3) . . ?
C31 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
C52 C51 C56 120.2(3) . . ?
C52 C51 C5 118.1(3) . . ?
C56 C51 C5 121.6(3) . . ?
C51 C52 C53 119.5(3) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C52 C53 C54 120.3(3) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C55 C54 C53 120.0(3) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C56 120.3(3) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 119.6(3) . . ?
C55 C56 H56 120.2 . . ?
C51 C56 H56 120.2 . . ?
C66 C61 C62 118.4(3) . . ?
C66 C61 C6 119.1(3) . . ?
C62 C61 C6 122.3(3) . . ?
C63 C62 C61 120.6(3) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C64 C63 C62 120.4(3) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C63 C64 C65 119.8(3) . . ?
C63 C64 H64 120.1 . . ?
C65 C64 H64 120.1 . . ?
C66 C65 C64 119.9(3) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C65 C66 C61 120.9(3) . . ?
C65 C66 H66 119.6 . . ?
C61 C66 H66 119.6 . . ?
N12 C13 N14 125.5(3) . . ?
N12 C13 C131 117.4(3) . . ?
N14 C13 C131 117.1(3) . . ?
N14 C15 C16 118.2(3) . . ?
N14 C15 C151 116.6(3) . . ?
C16 C15 C151 125.2(3) . . ?
N11 C16 C15 120.6(3) . . ?
N11 C16 C161 114.1(3) . . ?
C15 C16 C161 125.3(3) . . ?
N132 C131 C136 123.4(3) . . ?
N132 C131 C13 114.7(3) . . ?
C136 C131 C13 121.9(3) . . ?
N132 C133 C134 122.3(3) . . ?
N132 C133 H133 118.9 . . ?
C134 C133 H133 118.9 . . ?
C135 C134 C133 119.7(3) . . ?
C135 C134 H134 120.2 . . ?
C133 C134 H134 120.2 . . ?
C134 C135 C136 119.2(3) . . ?
C134 C135 H135 120.4 . . ?
C136 C135 H135 120.4 . . ?
C135 C136 C131 118.5(3) . . ?
C135 C136 H136 120.8 . . ?
C131 C136 H136 120.8 . . ?
C156 C151 C152 119.5(3) . . ?
C156 C151 C15 120.8(3) . . ?
C152 C151 C15 119.6(3) . . ?
C153 C152 C151 120.3(3) . . ?
C153 C152 H152 119.9 . . ?
C151 C152 H152 119.9 . . ?
C152 C153 C154 120.2(3) . . ?
C152 C153 H153 119.9 . . ?
C154 C153 H153 119.9 . . ?
C155 C154 C153 120.2(3) . . ?
C155 C154 H154 119.9 . . ?
C153 C154 H154 119.9 . . ?
C154 C155 C156 120.1(3) . . ?
C154 C155 H155 119.9 . . ?
C156 C155 H155 119.9 . . ?
C155 C156 C151 119.7(3) . . ?
C155 C156 H156 120.1 . . ?
C151 C156 H156 120.1 . . ?
C162 C161 C166 119.4(3) . . ?
C162 C161 C16 121.1(3) . . ?
C166 C161 C16 119.1(3) . . ?
C161 C162 C163 120.0(3) . . ?
C161 C162 H162 120.0 . . ?
C163 C162 H162 120.0 . . ?
C164 C163 C162 120.5(3) . . ?
C164 C163 H163 119.7 . . ?
C162 C163 H163 119.7 . . ?
C163 C164 C165 120.1(3) . . ?
C163 C164 H164 120.0 . . ?
C165 C164 H164 120.0 . . ?
C164 C165 C166 120.1(3) . . ?
C164 C165 H165 120.0 . . ?
C166 C165 H165 120.0 . . ?
C165 C166 C161 119.8(3) . . ?
C165 C166 H166 120.1 . . ?
C161 C166 H166 120.1 . . ?
F1 B1 F4 107.9(3) . . ?
F1 B1 F2 113.2(4) . . ?
F4 B1 F2 109.7(4) . . ?
F1 B1 F3 113.8(5) . . ?
F4 B1 F3 104.4(4) . . ?
F2 B1 F3 107.4(3) . . ?

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
C6 N1 N2 C3 2.1(4) . . . . ?
C6 N1 N2 Cu1 159.8(2) . . . . ?
N132 Cu1 N2 N1 70.8(3) . . . . ?
N32 Cu1 N2 N1 -166.0(2) . . . . ?
N14 Cu1 N2 N1 -35.0(3) . . . . ?
N132 Cu1 N2 C3 -130.4(2) . . . . ?
N32 Cu1 N2 C3 -7.2(2) . . . . ?
N14 Cu1 N2 C3 123.8(2) . . . . ?
N132 Cu1 N32 C33 -29.0(3) . . . . ?
N2 Cu1 N32 C33 -174.8(3) . . . . ?
N14 Cu1 N32 C33 74.8(3) . . . . ?
N132 Cu1 N32 C31 147.3(2) . . . . ?
N2 Cu1 N32 C31 1.5(2) . . . . ?
N14 Cu1 N32 C31 -108.9(2) . . . . ?
C16 N11 N12 C13 1.7(4) . . . . ?
N2 Cu1 N132 C131 -113.2(2) . . . . ?
N32 Cu1 N132 C131 134.0(2) . . . . ?
N14 Cu1 N132 C131 1.6(2) . . . . ?
N2 Cu1 N132 C133 74.0(3) . . . . ?
N32 Cu1 N132 C133 -38.8(3) . . . . ?
N14 Cu1 N132 C133 -171.2(3) . . . . ?
N132 Cu1 N14 C15 -175.7(3) . . . . ?
N2 Cu1 N14 C15 -31.5(3) . . . . ?
N32 Cu1 N14 C15 65.9(3) . . . . ?
N132 Cu1 N14 C13 -9.86(19) . . . . ?
N2 Cu1 N14 C13 134.33(19) . . . . ?
N32 Cu1 N14 C13 -128.32(19) . . . . ?
C5 N4 C3 N2 6.2(4) . . . . ?
C5 N4 C3 C31 -173.6(3) . . . . ?
N1 N2 C3 N4 -8.4(4) . . . . ?
Cu1 N2 C3 N4 -168.4(2) . . . . ?
N1 N2 C3 C31 171.4(2) . . . . ?
Cu1 N2 C3 C31 11.4(3) . . . . ?
C3 N4 C5 C6 1.7(4) . . . . ?
C3 N4 C5 C51 -179.8(2) . . . . ?
N2 N1 C6 C5 5.4(4) . . . . ?
N2 N1 C6 C61 -172.9(2) . . . . ?
N4 C5 C6 N1 -7.4(4) . . . . ?
C51 C5 C6 N1 174.3(3) . . . . ?
N4 C5 C6 C61 170.6(3) . . . . ?
C51 C5 C6 C61 -7.7(5) . . . . ?
C33 N32 C31 C36 0.1(5) . . . . ?
Cu1 N32 C31 C36 -176.7(2) . . . . ?
C33 N32 C31 C3 -179.3(3) . . . . ?
Cu1 N32 C31 C3 3.9(3) . . . . ?
N4 C3 C31 N32 169.5(3) . . . . ?
N2 C3 C31 N32 -10.3(4) . . . . ?
N4 C3 C31 C36 -9.8(4) . . . . ?
N2 C3 C31 C36 170.3(3) . . . . ?
C31 N32 C33 C34 -0.1(5) . . . . ?
Cu1 N32 C33 C34 176.1(2) . . . . ?
N32 C33 C34 C35 0.0(5) . . . . ?
C33 C34 C35 C36 0.2(5) . . . . ?
N32 C31 C36 C35 0.1(5) . . . . ?
C3 C31 C36 C35 179.4(3) . . . . ?
C34 C35 C36 C31 -0.2(5) . . . . ?
N4 C5 C51 C52 -48.9(4) . . . . ?
C6 C5 C51 C52 129.4(3) . . . . ?
N4 C5 C51 C56 129.2(3) . . . . ?
C6 C5 C51 C56 -52.4(4) . . . . ?
C56 C51 C52 C53 2.7(5) . . . . ?
C5 C51 C52 C53 -179.1(3) . . . . ?
C51 C52 C53 C54 -2.7(5) . . . . ?
C52 C53 C54 C55 0.3(5) . . . . ?
C53 C54 C55 C56 2.1(5) . . . . ?
C54 C55 C56 C51 -2.2(5) . . . . ?
C52 C51 C56 C55 -0.3(5) . . . . ?
C5 C51 C56 C55 -178.4(3) . . . . ?
N1 C6 C61 C66 -28.4(4) . . . . ?
C5 C6 C61 C66 153.5(3) . . . . ?
N1 C6 C61 C62 146.5(3) . . . . ?
C5 C6 C61 C62 -31.7(5) . . . . ?
C66 C61 C62 C63 -0.3(5) . . . . ?
C6 C61 C62 C63 -175.3(3) . . . . ?
C61 C62 C63 C64 -1.1(5) . . . . ?
C62 C63 C64 C65 1.2(5) . . . . ?
C63 C64 C65 C66 0.2(5) . . . . ?
C64 C65 C66 C61 -1.6(5) . . . . ?
C62 C61 C66 C65 1.7(5) . . . . ?
C6 C61 C66 C65 176.8(3) . . . . ?
N11 N12 C13 N14 -9.0(5) . . . . ?
N11 N12 C13 C131 173.2(3) . . . . ?
C15 N14 C13 N12 6.7(4) . . . . ?
Cu1 N14 C13 N12 -161.5(3) . . . . ?
C15 N14 C13 C131 -175.5(3) . . . . ?
Cu1 N14 C13 C131 16.3(3) . . . . ?
C13 N14 C15 C16 2.5(4) . . . . ?
Cu1 N14 C15 C16 167.5(2) . . . . ?
C13 N14 C15 C151 -175.4(3) . . . . ?
Cu1 N14 C15 C151 -10.4(4) . . . . ?
N12 N11 C16 C15 7.0(5) . . . . ?
N12 N11 C16 C161 -171.3(3) . . . . ?
N14 C15 C16 N11 -9.2(4) . . . . ?
C151 C15 C16 N11 168.5(3) . . . . ?
N14 C15 C16 C161 169.0(3) . . . . ?
C151 C15 C16 C161 -13.3(5) . . . . ?
C133 N132 C131 C136 0.0(5) . . . . ?
Cu1 N132 C131 C136 -173.7(3) . . . . ?
C133 N132 C131 C13 -179.7(3) . . . . ?
Cu1 N132 C131 C13 6.6(3) . . . . ?
N12 C13 C131 N132 162.1(3) . . . . ?
N14 C13 C131 N132 -16.0(4) . . . . ?
N12 C13 C131 C136 -17.7(5) . . . . ?
N14 C13 C131 C136 164.3(3) . . . . ?
C131 N132 C133 C134 0.1(5) . . . . ?
Cu1 N132 C133 C134 172.7(3) . . . . ?
N132 C133 C134 C135 -0.9(6) . . . . ?
C133 C134 C135 C136 1.4(6) . . . . ?
C134 C135 C136 C131 -1.3(5) . . . . ?
N132 C131 C136 C135 0.6(5) . . . . ?
C13 C131 C136 C135 -179.7(3) . . . . ?
N14 C15 C151 C156 129.2(3) . . . . ?
C16 C15 C151 C156 -48.5(4) . . . . ?
N14 C15 C151 C152 -47.3(4) . . . . ?
C16 C15 C151 C152 135.0(3) . . . . ?
C156 C151 C152 C153 -1.0(5) . . . . ?
C15 C151 C152 C153 175.5(3) . . . . ?
C151 C152 C153 C154 0.6(5) . . . . ?
C152 C153 C154 C155 0.4(5) . . . . ?
C153 C154 C155 C156 -0.9(5) . . . . ?
C154 C155 C156 C151 0.5(5) . . . . ?
C152 C151 C156 C155 0.4(5) . . . . ?
C15 C151 C156 C155 -176.0(3) . . . . ?
N11 C16 C161 C162 142.0(3) . . . . ?
C15 C16 C161 C162 -36.3(4) . . . . ?
N11 C16 C161 C166 -31.8(4) . . . . ?
C15 C16 C161 C166 149.9(3) . . . . ?
C166 C161 C162 C163 -1.2(5) . . . . ?
C16 C161 C162 C163 -175.0(3) . . . . ?
C161 C162 C163 C164 -0.4(5) . . . . ?
C162 C163 C164 C165 0.9(5) . . . . ?
C163 C164 C165 C166 0.3(5) . . . . ?
C164 C165 C166 C161 -1.9(5) . . . . ?
C162 C161 C166 C165 2.4(5) . . . . ?
C16 C161 C166 C165 176.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.076
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cupdt
_database_code_depnum_ccdc_archive 'CCDC 1400779'
_audit_update_record             
;
2015-05-14 deposited with the CCDC.
2015-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'Bis(3-(2-pyridyl)-5,6-diphenyl-1,2,4-triazine)diaquocopper(II) Tetrafluoroborate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H32 Cu N8 O2 2+, 2(B F4 1-)'
_chemical_formula_sum            'C40 H32 B2 Cu F8 N8 O2'
_chemical_formula_weight         893.90

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'

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'

_cell_length_a                   11.870(4)
_cell_length_b                   11.255(3)
_cell_length_c                   29.713(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.50(3)
_cell_angle_gamma                90.00
_cell_volume                     3962(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4080
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1820
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_process_details   '(Higashi, 1995)'

_exptl_special_details           ?

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.00
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19083
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         27.49
_reflns_number_total             4560
_reflns_number_gt                3208
_reflns_threshold_expression     'I> 2σ(I)'

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_structure_solution    SIR92
_computing_structure_refinement  SHELXL-97
_computing_molecular_graphics    ORTEP
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1213P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    
'H atoms of coordinated water were fixed; the others were constr'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4560
_refine_ls_number_parameters     286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1822
_refine_ls_wR_factor_gt          0.1722
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cu Cu 0.2500 0.2500 0.5000 0.0440(2) Uani 1 2 d S . .
F1 F -0.0422(3) 0.0061(4) 0.57460(15) 0.1361(15) Uani 1 1 d . . .
F2 F 0.1096(3) 0.0257(4) 0.6215(2) 0.167(2) Uani 1 1 d . . .
F3 F 0.0209(4) -0.1510(3) 0.61278(17) 0.1425(16) Uani 1 1 d . . .
F4A F 0.1072(7) -0.0797(8) 0.5650(3) 0.128(3) Uani 0.50 1 d P . .
F4B F -0.0467(5) -0.0043(4) 0.64292(19) 0.0812(16) Uani 0.50 1 d P . .
O1 O 0.0629(2) 0.1707(2) 0.50668(9) 0.0621(7) Uani 1 1 d . . .
N1 N 0.3316(2) 0.1223(2) 0.58482(8) 0.0344(5) Uani 1 1 d . . .
N2 N 0.2837(2) 0.2193(2) 0.56694(8) 0.0351(5) Uani 1 1 d . . .
N4 N 0.26457(19) 0.3033(2) 0.63861(8) 0.0317(5) Uani 1 1 d . . .
N32 N 0.1972(3) 0.4070(2) 0.52626(9) 0.0475(7) Uani 1 1 d . . .
C3 C 0.2546(2) 0.3065(2) 0.59358(9) 0.0295(6) Uani 1 1 d . . .
C5 C 0.3060(2) 0.2052(3) 0.65725(9) 0.0313(6) Uani 1 1 d . . .
C6 C 0.3430(2) 0.1110(2) 0.62919(9) 0.0285(5) Uani 1 1 d . . .
C31 C 0.2061(2) 0.4132(2) 0.57146(9) 0.0318(6) Uani 1 1 d . . .
C33 C 0.1558(5) 0.5016(4) 0.50417(13) 0.0794(16) Uani 1 1 d . . .
H33 H 0.1495 0.4996 0.4721 0.064 Uiso 1 1 calc R . .
C34 C 0.1214(5) 0.6029(4) 0.52590(13) 0.0763(15) Uani 1 1 d . . .
H34 H 0.0920 0.6687 0.5090 0.064 Uiso 1 1 calc R . .
C35 C 0.1299(3) 0.6073(3) 0.57173(11) 0.0472(8) Uani 1 1 d . . .
H35 H 0.1067 0.6760 0.5873 0.064 Uiso 1 1 calc R . .
C36 C 0.1729(3) 0.5100(3) 0.59510(10) 0.0377(6) Uani 1 1 d . . .
H36 H 0.1794 0.5102 0.6271 0.064 Uiso 1 1 calc R . .
C51 C 0.3064(2) 0.2013(3) 0.70696(10) 0.0360(6) Uani 1 1 d . . .
C52 C 0.3516(3) 0.2960(3) 0.73117(11) 0.0510(8) Uani 1 1 d . . .
H52 H 0.3855 0.3597 0.7160 0.064 Uiso 1 1 calc R . .
C53 C 0.3477(4) 0.2987(4) 0.77782(13) 0.0653(11) Uani 1 1 d . . .
H53 H 0.3811 0.3629 0.7945 0.064 Uiso 1 1 calc R . .
C54 C 0.2959(4) 0.2093(4) 0.79966(12) 0.0652(12) Uani 1 1 d . . .
H54 H 0.2916 0.2124 0.8315 0.064 Uiso 1 1 calc R . .
C55 C 0.2500(4) 0.1148(5) 0.77575(13) 0.0681(12) Uani 1 1 d . . .
H55 H 0.2135 0.0529 0.7910 0.064 Uiso 1 1 calc R . .
C56 C 0.2568(3) 0.1095(3) 0.72918(12) 0.0512(8) Uani 1 1 d . . .
H56 H 0.2272 0.0429 0.7128 0.064 Uiso 1 1 calc R . .
C61 C 0.3967(2) -0.0008(3) 0.64518(9) 0.0335(6) Uani 1 1 d . . .
C62 C 0.3719(3) -0.1041(3) 0.62109(11) 0.0409(7) Uani 1 1 d . . .
H62 H 0.3179 -0.1022 0.5961 0.064 Uiso 1 1 calc R . .
C63 C 0.4252(3) -0.2102(3) 0.63317(13) 0.0480(8) Uani 1 1 d . . .
H63 H 0.4078 -0.2807 0.6166 0.064 Uiso 1 1 calc R . .
C64 C 0.5040(3) -0.2124(3) 0.66948(13) 0.0503(9) Uani 1 1 d . . .
H64 H 0.5408 -0.2847 0.6779 0.064 Uiso 1 1 calc R . .
C65 C 0.5291(3) -0.1105(3) 0.69341(12) 0.0486(8) Uani 1 1 d . . .
H65 H 0.5834 -0.1129 0.7183 0.064 Uiso 1 1 calc R . .
C66 C 0.4761(2) -0.0044(3) 0.68163(10) 0.0406(7) Uani 1 1 d . . .
H66 H 0.4939 0.0658 0.6984 0.064 Uiso 1 1 calc R . .
B19 B 0.0296(4) -0.0370(4) 0.6056(2) 0.0682(14) Uani 1 1 d . . .
H01 H 0.0641 0.1227 0.5247 0.064 Uiso 1 1 d . . .
H02 H 0.0405 0.1348 0.4839 0.064 Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Cu N2 2.034(3) . ?
Cu N2 2.034(3) 7_556 ?
Cu N32 2.045(2) . ?
Cu N32 2.045(2) 7_556 ?
Cu O1 2.413(3) . ?
Cu O1 2.413(3) 7_556 ?
F1 B19 1.310(6) . ?
F2 B19 1.252(5) . ?
F3 B19 1.306(5) . ?
F4A B19 1.633(10) . ?
F4B B19 1.520(8) . ?
O1 H01 0.760(3) . ?
O1 H02 0.819(3) . ?
N1 C6 1.323(4) . ?
N1 N2 1.327(3) . ?
N2 C3 1.320(4) . ?
N4 C5 1.317(4) . ?
N4 C3 1.336(4) . ?
N32 C33 1.330(4) . ?
N32 C31 1.342(4) . ?
C3 C31 1.469(4) . ?
C5 C6 1.434(4) . ?
C5 C51 1.477(4) . ?
C6 C61 1.477(4) . ?
C31 C36 1.368(4) . ?
C33 C34 1.384(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.360(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C51 C52 1.377(5) . ?
C51 C56 1.377(5) . ?
C52 C53 1.390(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.364(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.373(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.392(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.388(4) . ?
C61 C66 1.392(4) . ?
C62 C63 1.389(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.384(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.372(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.386(5) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?

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
N2 Cu N2 180.0 . 7_556 ?
N2 Cu N32 79.64(10) . . ?
N2 Cu N32 100.36(10) 7_556 . ?
N2 Cu N32 100.36(10) . 7_556 ?
N2 Cu N32 79.64(10) 7_556 7_556 ?
N32 Cu N32 180.00(13) . 7_556 ?
N2 Cu O1 89.05(10) . . ?
N2 Cu O1 90.95(10) 7_556 . ?
N32 Cu O1 89.03(11) . . ?
N32 Cu O1 90.97(11) 7_556 . ?
N2 Cu O1 90.95(10) . 7_556 ?
N2 Cu O1 89.05(10) 7_556 7_556 ?
N32 Cu O1 90.97(11) . 7_556 ?
N32 Cu O1 89.03(11) 7_556 7_556 ?
O1 Cu O1 180.0 . 7_556 ?
Cu O1 H01 110.1(2) . . ?
Cu O1 H02 111.6(2) . . ?
H01 O1 H02 102.8(3) . . ?
C6 N1 N2 119.5(2) . . ?
C3 N2 N1 119.5(2) . . ?
C3 N2 Cu 114.66(19) . . ?
N1 N2 Cu 125.81(18) . . ?
C5 N4 C3 116.9(2) . . ?
C33 N32 C31 117.1(3) . . ?
C33 N32 Cu 128.1(2) . . ?
C31 N32 Cu 114.81(19) . . ?
N2 C3 N4 124.7(3) . . ?
N2 C3 C31 116.7(2) . . ?
N4 C3 C31 118.6(2) . . ?
N4 C5 C6 119.6(2) . . ?
N4 C5 C51 115.1(2) . . ?
C6 C5 C51 125.2(3) . . ?
N1 C6 C5 119.5(2) . . ?
N1 C6 C61 114.7(2) . . ?
C5 C6 C61 125.8(2) . . ?
N32 C31 C36 123.2(3) . . ?
N32 C31 C3 114.2(2) . . ?
C36 C31 C3 122.6(3) . . ?
N32 C33 C34 122.7(3) . . ?
N32 C33 H33 118.6 . . ?
C34 C33 H33 118.6 . . ?
C35 C34 C33 119.4(3) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 118.5(3) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?
C31 C36 C35 119.0(3) . . ?
C31 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C52 C51 C56 119.6(3) . . ?
C52 C51 C5 118.5(3) . . ?
C56 C51 C5 121.7(3) . . ?
C51 C52 C53 120.1(4) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C54 C53 C52 120.1(4) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 120.1(3) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C56 120.2(4) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C51 C56 C55 119.8(4) . . ?
C51 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C62 C61 C66 119.3(3) . . ?
C62 C61 C6 118.3(3) . . ?
C66 C61 C6 122.3(3) . . ?
C61 C62 C63 120.5(3) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C64 C63 C62 119.5(3) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C65 C64 C63 120.3(3) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C64 C65 C66 120.6(3) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C65 C66 C61 119.8(3) . . ?
C65 C66 H66 120.1 . . ?
C61 C66 H66 120.1 . . ?
F2 B19 F3 123.9(5) . . ?
F2 B19 F1 120.2(5) . . ?
F3 B19 F1 115.1(5) . . ?
F2 B19 F4B 93.5(5) . . ?
F3 B19 F4B 93.5(4) . . ?
F1 B19 F4B 91.8(5) . . ?
F2 B19 F4A 89.8(5) . . ?
F3 B19 F4A 83.5(5) . . ?
F1 B19 F4A 87.8(5) . . ?
F4B B19 F4A 176.5(5) . . ?

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
C6 N1 N2 C3 4.4(4) . . . . ?
C6 N1 N2 Cu -176.3(2) . . . . ?
N2 Cu N2 C3 135(6) 7_556 . . . ?
N32 Cu N2 C3 1.9(2) . . . . ?
N32 Cu N2 C3 -178.1(2) 7_556 . . . ?
O1 Cu N2 C3 -87.3(2) . . . . ?
O1 Cu N2 C3 92.7(2) 7_556 . . . ?
N2 Cu N2 N1 -44(6) 7_556 . . . ?
N32 Cu N2 N1 -177.5(3) . . . . ?
N32 Cu N2 N1 2.5(3) 7_556 . . . ?
O1 Cu N2 N1 93.3(2) . . . . ?
O1 Cu N2 N1 -86.7(2) 7_556 . . . ?
N2 Cu N32 C33 178.4(4) . . . . ?
N2 Cu N32 C33 -1.6(4) 7_556 . . . ?
N32 Cu N32 C33 96.1(9) 7_556 . . . ?
O1 Cu N32 C33 -92.4(4) . . . . ?
O1 Cu N32 C33 87.6(4) 7_556 . . . ?
N2 Cu N32 C31 -1.7(2) . . . . ?
N2 Cu N32 C31 178.3(2) 7_556 . . . ?
N32 Cu N32 C31 -84.0(8) 7_556 . . . ?
O1 Cu N32 C31 87.5(2) . . . . ?
O1 Cu N32 C31 -92.5(2) 7_556 . . . ?
N1 N2 C3 N4 -3.6(4) . . . . ?
Cu N2 C3 N4 177.0(2) . . . . ?
N1 N2 C3 C31 177.6(2) . . . . ?
Cu N2 C3 C31 -1.8(3) . . . . ?
C5 N4 C3 N2 -0.3(4) . . . . ?
C5 N4 C3 C31 178.5(2) . . . . ?
C3 N4 C5 C6 3.1(4) . . . . ?
C3 N4 C5 C51 -175.0(2) . . . . ?
N2 N1 C6 C5 -1.6(4) . . . . ?
N2 N1 C6 C61 179.6(2) . . . . ?
N4 C5 C6 N1 -2.2(4) . . . . ?
C51 C5 C6 N1 175.7(3) . . . . ?
N4 C5 C6 C61 176.4(3) . . . . ?
C51 C5 C6 C61 -5.7(4) . . . . ?
C33 N32 C31 C36 1.3(5) . . . . ?
Cu N32 C31 C36 -178.6(2) . . . . ?
C33 N32 C31 C3 -178.8(4) . . . . ?
Cu N32 C31 C3 1.3(3) . . . . ?
N2 C3 C31 N32 0.3(4) . . . . ?
N4 C3 C31 N32 -178.5(3) . . . . ?
N2 C3 C31 C36 -179.8(3) . . . . ?
N4 C3 C31 C36 1.3(4) . . . . ?
C31 N32 C33 C34 -0.7(8) . . . . ?
Cu N32 C33 C34 179.1(4) . . . . ?
N32 C33 C34 C35 0.1(9) . . . . ?
C33 C34 C35 C36 0.0(7) . . . . ?
N32 C31 C36 C35 -1.2(5) . . . . ?
C3 C31 C36 C35 178.9(3) . . . . ?
C34 C35 C36 C31 0.5(6) . . . . ?
N4 C5 C51 C52 -50.3(4) . . . . ?
C6 C5 C51 C52 131.7(3) . . . . ?
N4 C5 C51 C56 125.6(3) . . . . ?
C6 C5 C51 C56 -52.4(4) . . . . ?
C56 C51 C52 C53 0.3(5) . . . . ?
C5 C51 C52 C53 176.3(3) . . . . ?
C51 C52 C53 C54 -2.1(6) . . . . ?
C52 C53 C54 C55 1.7(6) . . . . ?
C53 C54 C55 C56 0.4(6) . . . . ?
C52 C51 C56 C55 1.7(5) . . . . ?
C5 C51 C56 C55 -174.1(3) . . . . ?
C54 C55 C56 C51 -2.1(6) . . . . ?
N1 C6 C61 C62 -37.2(4) . . . . ?
C5 C6 C61 C62 144.1(3) . . . . ?
N1 C6 C61 C66 138.8(3) . . . . ?
C5 C6 C61 C66 -39.9(4) . . . . ?
C66 C61 C62 C63 0.1(5) . . . . ?
C6 C61 C62 C63 176.2(3) . . . . ?
C61 C62 C63 C64 -0.2(5) . . . . ?
C62 C63 C64 C65 0.1(5) . . . . ?
C63 C64 C65 C66 0.1(5) . . . . ?
C64 C65 C66 C61 -0.1(5) . . . . ?
C62 C61 C66 C65 0.0(4) . . . . ?
C6 C61 C66 C65 -175.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.073
