#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:13:34 +0100 (vie 25 de mar de 2016) $
#$Revision: 179804 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/00/7010018.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_7010018
loop_
_publ_author_name
'Holland, Joanne M.'
'Liu, Xiaoming'
'Zhao, Jing P.'
'Mabbs, Frank E.'
'Kilner, Colin A.'
'Thornton-Pett, Mark'
'Halcrow, Malcolm A.'
_publ_section_title
;
 Copper complexes of 2,6-bis(iminomethyl)pyridine derivatives and of
 1,3-bis(pyridin-2-yl)pyrazole. Effects of ligand bulk and
 conformational strain on the ground state of a six-co-ordinate
 copper(II) ion
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3316
_journal_paper_doi               10.1039/b005105p
_journal_year                    2000
_chemical_formula_moiety         'C50 H54 Cu N6, B F4, C2 H3 N'
_chemical_formula_sum            'C52 H57 B Cu F4 N7'
_chemical_formula_weight         930.40
_chemical_name_systematic
; 
Bis-[2,6-bis-{N-(2,4,6-trimethylphenyl)carbaldimino}pyridine]copper(I) 
tetrafluoroborate acetonitrile solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 105.1990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6577(2)
_cell_length_b                   26.3752(4)
_cell_length_c                   16.2105(2)
_cell_measurement_temperature    150(2)
_cell_volume                     4809.96(13)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_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 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Nonius KappaCCD area detector diffractometer'
_diffrn_measurement_method
;
   Detector set at 30mm from sample with different 2theta offsets 
   1 degree phi exposures for chi=0 degree settings
   1 degree omega exposures for chi=90 degree settings
;
_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  0.0981
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            114564
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  0.9699
_exptl_absorpt_correction_T_min  0.7693
_exptl_absorpt_process_details
;
 Using multiple and symmetry-related data measurements via the program SORTAV
 See R.H. Blessing, Acta Cryst (1995), A51, 33-38 
;
_exptl_crystal_colour            Needle
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Brown
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         10968
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0494P)²+2.2120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                8690
_reflns_number_total             10968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b005105p.txt
_cod_data_source_block           jmh20
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7010018
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.252263(19) 0.172835(8) 0.121528(14) 0.02874(7) Uani 1 1 d . . .
N1 N 0.10995(13) 0.12888(6) 0.06946(9) 0.0278(3) Uani 1 1 d . . .
C1 C 0.07063(16) 0.08655(7) 0.10029(12) 0.0292(4) Uani 1 1 d . . .
C2 C -0.01468(16) 0.05514(8) 0.04919(13) 0.0341(4) Uani 1 1 d . . .
H2 H -0.0378 0.0248 0.0719 0.041 Uiso 1 1 calc R . .
C3 C -0.06572(17) 0.06844(8) -0.03508(13) 0.0380(5) Uani 1 1 d . . .
H3 H -0.1253 0.0477 -0.0705 0.046 Uiso 1 1 calc R . .
C4 C -0.02877(17) 0.11231(8) -0.06692(13) 0.0362(4) Uani 1 1 d . . .
H4 H -0.0637 0.1226 -0.1241 0.043 Uiso 1 1 calc R . .
C5 C 0.06039(16) 0.14103(7) -0.01374(12) 0.0304(4) Uani 1 1 d . . .
C6 C 0.12008(16) 0.07575(7) 0.19209(12) 0.0314(4) Uani 1 1 d . . .
H6 H 0.1796 0.0974 0.2254 0.038 Uiso 1 1 calc R . .
N2 N 0.08472(15) 0.03832(6) 0.22702(11) 0.0387(4) Uani 1 1 d . . .
C7 C 0.13201(17) 0.02925(7) 0.31638(12) 0.0338(4) Uani 1 1 d . . .
C8 C 0.07227(18) 0.04828(7) 0.37385(13) 0.0362(4) Uani 1 1 d . . .
C9 C 0.11520(19) 0.03624(8) 0.46012(14) 0.0400(5) Uani 1 1 d . . .
H9 H 0.0745 0.0488 0.4996 0.048 Uiso 1 1 calc R . .
C10 C 0.2157(2) 0.00647(8) 0.49015(14) 0.0434(5) Uani 1 1 d . . .
C11 C 0.2709(2) -0.01269(8) 0.43093(15) 0.0458(5) Uani 1 1 d . . .
H11 H 0.3387 -0.0338 0.4505 0.055 Uiso 1 1 calc R . .
C12 C 0.23139(19) -0.00242(8) 0.34400(14) 0.0413(5) Uani 1 1 d . . .
C13 C -0.0351(2) 0.08160(9) 0.34357(16) 0.0497(6) Uani 1 1 d . . .
H13A H -0.0112 0.1141 0.3239 0.075 Uiso 1 1 calc R . .
H13B H -0.0717 0.0875 0.3907 0.075 Uiso 1 1 calc R . .
H13C H -0.0926 0.0649 0.2963 0.075 Uiso 1 1 calc R . .
C14 C 0.2650(3) -0.00425(10) 0.58450(16) 0.0629(7) Uani 1 1 d . . .
H14A H 0.2867 -0.0401 0.5927 0.094 Uiso 1 1 calc R . .
H14B H 0.2046 0.0037 0.6147 0.094 Uiso 1 1 calc R . .
H14C H 0.3355 0.0168 0.6073 0.094 Uiso 1 1 calc R . .
C15 C 0.2929(2) -0.02510(11) 0.28200(17) 0.0625(7) Uani 1 1 d . . .
H15A H 0.3564 -0.0478 0.3126 0.094 Uiso 1 1 calc R . .
H15B H 0.3269 0.0020 0.2546 0.094 Uiso 1 1 calc R . .
H15C H 0.2353 -0.0444 0.2383 0.094 Uiso 1 1 calc R . .
C16 C 0.10990(17) 0.18615(7) -0.04463(12) 0.0320(4) Uani 1 1 d . . .
H16 H 0.0718 0.2010 -0.0982 0.038 Uiso 1 1 calc R . .
N3 N 0.20576(13) 0.20497(6) 0.00264(10) 0.0292(3) Uani 1 1 d . . .
C17 C 0.25523(16) 0.25049(7) -0.02221(11) 0.0293(4) Uani 1 1 d . . .
C18 C 0.37044(17) 0.24813(7) -0.03264(13) 0.0338(4) Uani 1 1 d . . .
C19 C 0.42388(18) 0.29290(7) -0.04832(13) 0.0364(4) Uani 1 1 d . . .
H19 H 0.5019 0.2917 -0.0560 0.044 Uiso 1 1 calc R . .
C20 C 0.36650(19) 0.33957(7) -0.05314(13) 0.0368(4) Uani 1 1 d . . .
C21 C 0.25225(18) 0.34032(7) -0.04272(12) 0.0348(4) Uani 1 1 d . . .
H21 H 0.2119 0.3719 -0.0467 0.042 Uiso 1 1 calc R . .
C22 C 0.19404(17) 0.29668(7) -0.02669(12) 0.0320(4) Uani 1 1 d . . .
C23 C 0.4347(2) 0.19832(8) -0.02852(17) 0.0490(6) Uani 1 1 d . . .
H23A H 0.5112 0.2038 -0.0416 0.074 Uiso 1 1 calc R . .
H23B H 0.3865 0.1748 -0.0703 0.074 Uiso 1 1 calc R . .
H23C H 0.4483 0.1840 0.0290 0.074 Uiso 1 1 calc R . .
C24 C 0.4277(2) 0.38794(8) -0.06721(17) 0.0512(6) Uani 1 1 d . . .
H24A H 0.4075 0.3957 -0.1284 0.077 Uiso 1 1 calc R . .
H24B H 0.5140 0.3837 -0.0458 0.077 Uiso 1 1 calc R . .
H24C H 0.4014 0.4158 -0.0365 0.077 Uiso 1 1 calc R . .
C25 C 0.07188(17) 0.30043(8) -0.01201(14) 0.0383(5) Uani 1 1 d . . .
H25A H 0.0568 0.3355 0.0020 0.057 Uiso 1 1 calc R . .
H25B H 0.0672 0.2782 0.0354 0.057 Uiso 1 1 calc R . .
H25C H 0.0122 0.2900 -0.0639 0.057 Uiso 1 1 calc R . .
N4 N 0.41222(13) 0.14434(6) 0.18627(10) 0.0284(3) Uani 1 1 d . . .
C26 C 0.46514(16) 0.09959(7) 0.18027(12) 0.0295(4) Uani 1 1 d . . .
C27 C 0.57873(17) 0.08822(8) 0.23088(13) 0.0352(4) Uani 1 1 d . . .
H27 H 0.6133 0.0561 0.2264 0.042 Uiso 1 1 calc R . .
C28 C 0.64034(17) 0.12391(8) 0.28739(13) 0.0376(4) Uani 1 1 d . . .
H28 H 0.7183 0.1169 0.3215 0.045 Uiso 1 1 calc R . .
C29 C 0.58702(17) 0.17011(7) 0.29386(13) 0.0343(4) Uani 1 1 d . . .
H29 H 0.6281 0.1954 0.3321 0.041 Uiso 1 1 calc R . .
C30 C 0.47297(16) 0.17887(7) 0.24379(12) 0.0295(4) Uani 1 1 d . . .
C31 C 0.39703(17) 0.06288(7) 0.11821(12) 0.0319(4) Uani 1 1 d . . .
H31 H 0.3191 0.0711 0.0854 0.038 Uiso 1 1 calc R . .
N5 N 0.44209(14) 0.02020(6) 0.10831(10) 0.0323(3) Uani 1 1 d . . .
C32 C 0.38075(16) -0.01647(7) 0.04915(12) 0.0309(4) Uani 1 1 d . . .
C33 C 0.39556(17) -0.06733(7) 0.07749(13) 0.0338(4) Uani 1 1 d . . .
C34 C 0.34035(17) -0.10556(7) 0.02260(14) 0.0371(4) Uani 1 1 d . . .
H34 H 0.3473 -0.1396 0.0426 0.045 Uiso 1 1 calc R . .
C35 C 0.27530(18) -0.09571(7) -0.06058(14) 0.0373(4) Uani 1 1 d . . .
C36 C 0.26602(17) -0.04569(8) -0.08823(13) 0.0355(4) Uani 1 1 d . . .
H36 H 0.2244 -0.0386 -0.1458 0.043 Uiso 1 1 calc R . .
C37 C 0.31516(16) -0.00544(7) -0.03509(13) 0.0322(4) Uani 1 1 d . . .
C38 C 0.46776(19) -0.08134(8) 0.16581(14) 0.0411(5) Uani 1 1 d . . .
H38A H 0.4152 -0.0952 0.1985 0.062 Uiso 1 1 calc R . .
H38B H 0.5080 -0.0511 0.1947 0.062 Uiso 1 1 calc R . .
H38C H 0.5271 -0.1069 0.1617 0.062 Uiso 1 1 calc R . .
C39 C 0.2139(2) -0.13847(8) -0.11744(16) 0.0484(5) Uani 1 1 d . . .
H39A H 0.1736 -0.1250 -0.1739 0.073 Uiso 1 1 calc R . .
H39B H 0.1555 -0.1544 -0.0919 0.073 Uiso 1 1 calc R . .
H39C H 0.2730 -0.1637 -0.1233 0.073 Uiso 1 1 calc R . .
C40 C 0.29928(19) 0.04763(8) -0.07191(14) 0.0396(5) Uani 1 1 d . . .
H40A H 0.2868 0.0460 -0.1340 0.059 Uiso 1 1 calc R . .
H40B H 0.3706 0.0677 -0.0467 0.059 Uiso 1 1 calc R . .
H40C H 0.2302 0.0636 -0.0588 0.059 Uiso 1 1 calc R . .
C41 C 0.40905(16) 0.22577(7) 0.25067(12) 0.0315(4) Uani 1 1 d . . .
H41 H 0.4474 0.2525 0.2869 0.038 Uiso 1 1 calc R . .
N6 N 0.30079(13) 0.23036(5) 0.20721(9) 0.0284(3) Uani 1 1 d . . .
C42 C 0.23819(16) 0.27700(7) 0.21090(11) 0.0299(4) Uani 1 1 d . . .
C43 C 0.28489(17) 0.32382(7) 0.19377(12) 0.0325(4) Uani 1 1 d . . .
C44 C 0.21465(19) 0.36692(8) 0.19331(13) 0.0383(5) Uani 1 1 d . . .
H44 H 0.2448 0.3990 0.1823 0.046 Uiso 1 1 calc R . .
C45 C 0.10288(19) 0.36481(8) 0.20829(13) 0.0403(5) Uani 1 1 d . . .
C46 C 0.05983(18) 0.31790(8) 0.22470(12) 0.0372(4) Uani 1 1 d . . .
H46 H -0.0162 0.3160 0.2357 0.045 Uiso 1 1 calc R . .
C47 C 0.12514(17) 0.27337(7) 0.22546(12) 0.0324(4) Uani 1 1 d . . .
C48 C 0.40246(18) 0.32903(8) 0.17203(14) 0.0376(4) Uani 1 1 d . . .
H48A H 0.4057 0.3619 0.1444 0.056 Uiso 1 1 calc R . .
H48B H 0.4108 0.3017 0.1331 0.056 Uiso 1 1 calc R . .
H48C H 0.4673 0.3269 0.2245 0.056 Uiso 1 1 calc R . .
C49 C 0.0282(2) 0.41229(9) 0.20472(17) 0.0549(6) Uani 1 1 d . . .
H49A H 0.0805 0.4417 0.2214 0.082 Uiso 1 1 calc R . .
H49B H -0.0224 0.4087 0.2440 0.082 Uiso 1 1 calc R . .
H49C H -0.0217 0.4171 0.1464 0.082 Uiso 1 1 calc R . .
C50 C 0.07407(18) 0.22299(8) 0.24150(14) 0.0383(4) Uani 1 1 d . . .
H50A H 0.0587 0.2023 0.1895 0.057 Uiso 1 1 calc R . .
H50B H -0.0005 0.2285 0.2574 0.057 Uiso 1 1 calc R . .
H50C H 0.1308 0.2054 0.2881 0.057 Uiso 1 1 calc R . .
B1A B 0.7383(9) 0.2081(4) 0.7995(7) 0.047(4) Uani 0.50 1 d PD A 1
F1A F 0.7487(5) 0.15638(18) 0.7848(6) 0.0549(12) Uani 0.50 1 d PD A 1
F2A F 0.6660(6) 0.2138(5) 0.8586(5) 0.050(2) Uani 0.50 1 d PD A 1
F3A F 0.6877(4) 0.23450(14) 0.7244(2) 0.0596(9) Uani 0.50 1 d PD A 1
F4A F 0.8493(3) 0.23001(17) 0.8380(3) 0.0699(12) Uani 0.50 1 d PD A 1
B1B B 0.7541(13) 0.2096(6) 0.8055(9) 0.029(5) Uiso 0.30 1 d PD B 2
F1B F 0.8537(5) 0.2206(2) 0.8718(4) 0.0391(14) Uiso 0.30 1 d PD B 2
F2B F 0.7371(6) 0.2451(2) 0.7430(5) 0.0500(16) Uiso 0.30 1 d PD B 2
F3B F 0.7716(13) 0.1637(4) 0.7694(8) 0.059(3) Uiso 0.30 1 d PD B 2
F4B F 0.6527(9) 0.2070(4) 0.8342(7) 0.048(3) Uiso 0.30 1 d PD B 2
B1C B 0.7654(14) 0.2102(6) 0.8301(10) 0.052(6) Uiso 0.20 1 d PD C 3
F1C F 0.8456(7) 0.2083(3) 0.9096(6) 0.063(2) Uiso 0.20 1 d PD C 3
F2C F 0.7891(11) 0.2507(3) 0.7826(8) 0.079(3) Uiso 0.20 1 d PD C 3
F3C F 0.7764(17) 0.1656(5) 0.7866(11) 0.053(5) Uiso 0.20 1 d PD C 3
F4C F 0.6536(13) 0.2150(9) 0.8436(15) 0.029(4) Uiso 0.20 1 d PD C 3
N1S N 0.7893(2) 0.13511(10) 0.49265(16) 0.0732(7) Uani 1 1 d . . .
C1S C 0.7865(2) 0.17433(11) 0.52051(17) 0.0561(6) Uani 1 1 d . . .
C2S C 0.7849(3) 0.22520(12) 0.5543(2) 0.0732(8) Uani 1 1 d . . .
H2S1 H 0.8658 0.2351 0.5850 0.110 Uiso 1 1 calc R . .
H2S2 H 0.7338 0.2259 0.5937 0.110 Uiso 1 1 calc R . .
H2S3 H 0.7540 0.2489 0.5072 0.110 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'
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'
N N 0.0061 0.0033 '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
N1 Cu1 N4 123.13(6) . . ?
N1 Cu1 N6 139.88(6) . . ?
N4 Cu1 N6 82.52(6) . . ?
N1 Cu1 N3 81.85(6) . . ?
N4 Cu1 N3 128.45(6) . . ?
N6 Cu1 N3 106.98(6) . . ?
C1 N1 C5 117.68(16) . . ?
C1 N1 Cu1 129.88(12) . . ?
C5 N1 Cu1 111.62(12) . . ?
N1 C1 C2 122.10(17) . . ?
N1 C1 C6 116.84(16) . . ?
C2 C1 C6 121.04(17) . . ?
C3 C2 C1 119.51(19) . . ?
C4 C3 C2 119.05(18) . . ?
C3 C4 C5 118.75(18) . . ?
N1 C5 C4 122.82(18) . . ?
N1 C5 C16 115.29(16) . . ?
C4 C5 C16 121.88(17) . . ?
N2 C6 C1 121.13(18) . . ?
C6 N2 C7 120.15(17) . . ?
C8 C7 C12 121.09(19) . . ?
C8 C7 N2 119.31(18) . . ?
C12 C7 N2 119.34(18) . . ?
C9 C8 C7 118.54(19) . . ?
C9 C8 C13 120.70(19) . . ?
C7 C8 C13 120.76(19) . . ?
C10 C9 C8 121.9(2) . . ?
C11 C10 C9 117.8(2) . . ?
C11 C10 C14 120.7(2) . . ?
C9 C10 C14 121.5(2) . . ?
C10 C11 C12 122.8(2) . . ?
C11 C12 C7 117.8(2) . . ?
C11 C12 C15 120.7(2) . . ?
C7 C12 C15 121.5(2) . . ?
N3 C16 C5 118.09(17) . . ?
C16 N3 C17 120.62(16) . . ?
C16 N3 Cu1 112.23(13) . . ?
C17 N3 Cu1 125.79(12) . . ?
C18 C17 C22 121.56(17) . . ?
C18 C17 N3 117.79(16) . . ?
C22 C17 N3 120.30(16) . . ?
C19 C18 C17 118.38(17) . . ?
C19 C18 C23 120.54(18) . . ?
C17 C18 C23 121.07(18) . . ?
C18 C19 C20 121.97(18) . . ?
C21 C20 C19 117.93(18) . . ?
C21 C20 C24 120.96(18) . . ?
C19 C20 C24 121.10(19) . . ?
C20 C21 C22 122.75(18) . . ?
C21 C22 C17 117.41(17) . . ?
C21 C22 C25 120.07(17) . . ?
C17 C22 C25 122.48(18) . . ?
C26 N4 C30 118.01(15) . . ?
C26 N4 Cu1 131.56(13) . . ?
C30 N4 Cu1 110.41(11) . . ?
N4 C26 C27 121.86(17) . . ?
N4 C26 C31 116.81(16) . . ?
C27 C26 C31 121.33(17) . . ?
C28 C27 C26 119.56(18) . . ?
C27 C28 C29 119.07(18) . . ?
C30 C29 C28 118.95(18) . . ?
N4 C30 C29 122.51(17) . . ?
N4 C30 C41 115.71(16) . . ?
C29 C30 C41 121.78(17) . . ?
N5 C31 C26 120.21(17) . . ?
C31 N5 C32 122.59(16) . . ?
C37 C32 C33 119.99(17) . . ?
C37 C32 N5 124.35(17) . . ?
C33 C32 N5 115.52(17) . . ?
C34 C33 C32 119.00(18) . . ?
C34 C33 C38 118.82(18) . . ?
C32 C33 C38 122.18(18) . . ?
C33 C34 C35 122.09(18) . . ?
C34 C35 C36 117.92(19) . . ?
C34 C35 C39 120.23(19) . . ?
C36 C35 C39 121.8(2) . . ?
C35 C36 C37 122.69(19) . . ?
C36 C37 C32 118.21(17) . . ?
C36 C37 C40 118.24(18) . . ?
C32 C37 C40 123.51(18) . . ?
N6 C41 C30 119.09(17) . . ?
C41 N6 C42 119.69(16) . . ?
C41 N6 Cu1 111.28(12) . . ?
C42 N6 Cu1 127.76(12) . . ?
C47 C42 C43 121.53(17) . . ?
C47 C42 N6 117.25(16) . . ?
C43 C42 N6 121.03(16) . . ?
C44 C43 C42 117.26(18) . . ?
C44 C43 C48 119.39(18) . . ?
C42 C43 C48 123.28(17) . . ?
C45 C44 C43 122.77(19) . . ?
C46 C45 C44 118.23(18) . . ?
C46 C45 C49 120.7(2) . . ?
C44 C45 C49 121.0(2) . . ?
C45 C46 C47 121.84(19) . . ?
C46 C47 C42 118.37(18) . . ?
C46 C47 C50 120.24(18) . . ?
C42 C47 C50 121.39(17) . . ?
F3A B1A F1A 112.1(8) . . ?
F3A B1A F4A 108.1(7) . . ?
F1A B1A F4A 111.5(8) . . ?
F3A B1A F2A 109.9(8) . . ?
F1A B1A F2A 108.0(8) . . ?
F4A B1A F2A 107.0(8) . . ?
F2B B1B F4B 108.4(11) . . ?
F2B B1B F3B 107.3(11) . . ?
F4B B1B F3B 109.4(12) . . ?
F2B B1B F1B 111.3(11) . . ?
F4B B1B F1B 111.4(11) . . ?
F3B B1B F1B 108.8(12) . . ?
F1C B1C F4C 106.9(13) . . ?
F1C B1C F2C 111.2(13) . . ?
F4C B1C F2C 110.5(13) . . ?
F1C B1C F3C 108.3(12) . . ?
F4C B1C F3C 111.9(15) . . ?
F2C B1C F3C 108.1(13) . . ?
N1S C1S C2S 178.2(3) . . ?
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 N1 2.0186(15) . ?
Cu1 N4 2.0292(15) . ?
Cu1 N6 2.0344(15) . ?
Cu1 N3 2.0442(15) . ?
N1 C1 1.352(2) . ?
N1 C5 1.359(2) . ?
C1 C2 1.389(3) . ?
C1 C6 1.476(3) . ?
C2 C3 1.385(3) . ?
C3 C4 1.381(3) . ?
C4 C5 1.388(3) . ?
C5 C16 1.467(3) . ?
C6 N2 1.260(2) . ?
N2 C7 1.429(3) . ?
C7 C8 1.395(3) . ?
C7 C12 1.403(3) . ?
C8 C9 1.393(3) . ?
C8 C13 1.503(3) . ?
C9 C10 1.389(3) . ?
C10 C11 1.384(3) . ?
C10 C14 1.513(3) . ?
C11 C12 1.390(3) . ?
C12 C15 1.503(3) . ?
C16 N3 1.278(2) . ?
N3 C17 1.435(2) . ?
C17 C18 1.398(3) . ?
C17 C22 1.404(3) . ?
C18 C19 1.389(3) . ?
C18 C23 1.505(3) . ?
C19 C20 1.393(3) . ?
C20 C21 1.386(3) . ?
C20 C24 1.508(3) . ?
C21 C22 1.395(3) . ?
C22 C25 1.507(3) . ?
N4 C26 1.347(2) . ?
N4 C30 1.362(2) . ?
C26 C27 1.395(3) . ?
C26 C31 1.470(3) . ?
C27 C28 1.377(3) . ?
C28 C29 1.384(3) . ?
C29 C30 1.383(3) . ?
C30 C41 1.463(3) . ?
C31 N5 1.270(2) . ?
N5 C32 1.417(2) . ?
C32 C37 1.409(3) . ?
C32 C33 1.414(3) . ?
C33 C34 1.386(3) . ?
C33 C38 1.504(3) . ?
C34 C35 1.387(3) . ?
C35 C36 1.388(3) . ?
C35 C39 1.512(3) . ?
C36 C37 1.392(3) . ?
C37 C40 1.514(3) . ?
C41 N6 1.280(2) . ?
N6 C42 1.440(2) . ?
C42 C47 1.402(3) . ?
C42 C43 1.406(3) . ?
C43 C44 1.400(3) . ?
C43 C48 1.508(3) . ?
C44 C45 1.388(3) . ?
C45 C46 1.387(3) . ?
C45 C49 1.518(3) . ?
C46 C47 1.398(3) . ?
C47 C50 1.506(3) . ?
B1A F3A 1.393(11) . ?
B1A F1A 1.394(10) . ?
B1A F4A 1.406(11) . ?
B1A F2A 1.440(11) . ?
B1B F2B 1.355(14) . ?
B1B F4B 1.380(14) . ?
B1B F3B 1.384(15) . ?
B1B F1B 1.390(15) . ?
B1C F1C 1.380(15) . ?
B1C F4C 1.383(16) . ?
B1C F2C 1.387(15) . ?
B1C F3C 1.393(15) . ?
N1S C1S 1.133(3) . ?
C1S C2S 1.451(4) . ?
