#------------------------------------------------------------------------------
#$Date: 2017-07-25 02:31:55 +0300 (Tue, 25 Jul 2017) $
#$Revision: 198952 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/59/4345948.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_4345948
loop_
_publ_author_name
'Reger, Daniel L.'
'Pascui, Andrea E.'
'Foley, Elizabeth A.'
'Smith, Mark D.'
'Jezierska, Julia'
'Wojciechowska, Agnieszka'
'Stoian, Sebastian A.'
'Ozarowski, Andrew'
_publ_section_title
;
 Dinuclear Metallacycles with Single M-X-M Bridges (X = Cl(-), Br(-); M =
 Fe(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II)): Strong Antiferromagnetic
 Superexchange Interactions.
;
_journal_name_full               'Inorganic chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.6b02933
_journal_year                    2017
_chemical_formula_moiety         'C56 H68 Cl Cu2 N16, 3(B F4)'
_chemical_formula_sum            'C56 H68 B3 Cl Cu2 F12 N16'
_chemical_formula_weight         1388.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.0050(10)
_cell_angle_beta                 114.2260(10)
_cell_angle_gamma                102.9680(10)
_cell_formula_units_Z            1
_cell_length_a                   11.2590(5)
_cell_length_b                   12.5195(5)
_cell_length_c                   13.5517(6)
_cell_measurement_reflns_used    5541
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.205
_cell_measurement_theta_min      2.222
_cell_volume                     1545.34(12)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15940
_diffrn_reflns_theta_full        27.24
_diffrn_reflns_theta_max         27.24
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         6876
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0774P)²+1.4949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1455
_reflns_number_gt                5873
_reflns_number_total             6876
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02933_si_001.cif
_cod_data_source_block           8_pa195b2s_200K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1545.34(11)
_cod_database_code               4345948
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 0.41014(3) 0.35920(3) 0.56092(3) 0.03174(12) Uani 1 1 d . . .
Cl1 Cl 0.5000 0.5000 0.5000 0.0457(3) Uani 1 2 d S . .
C1 C 0.1462(3) 0.1931(2) 0.2889(2) 0.0330(6) Uani 1 1 d . . .
H1 H 0.0697 0.1247 0.2121 0.040 Uiso 1 1 calc R . .
C2 C 0.3435(3) 0.4990(2) 0.1619(2) 0.0316(5) Uani 1 1 d . . .
H2 H 0.2848 0.4619 0.0732 0.038 Uiso 1 1 calc R . .
C3 C 0.1528(3) 0.3073(2) 0.2677(2) 0.0306(5) Uani 1 1 d . . .
C4 C 0.0595(3) 0.3610(3) 0.2742(2) 0.0353(6) Uani 1 1 d . . .
H4 H -0.0052 0.3295 0.2969 0.042 Uiso 1 1 calc R . .
C5 C 0.0603(3) 0.4598(3) 0.2477(3) 0.0376(6) Uani 1 1 d . . .
H5 H -0.0038 0.4962 0.2527 0.045 Uiso 1 1 calc R . .
C6 C 0.1534(3) 0.5064(3) 0.2140(2) 0.0350(6) Uani 1 1 d . . .
H6 H 0.1528 0.5742 0.1954 0.042 Uiso 1 1 calc R . .
C7 C 0.2480(3) 0.4537(2) 0.2076(2) 0.0297(5) Uani 1 1 d . . .
C8 C 0.2463(3) 0.3530(2) 0.2330(2) 0.0299(5) Uani 1 1 d . . .
H8 H 0.3090 0.3155 0.2267 0.036 Uiso 1 1 calc R . .
C11 C -0.0173(3) 0.1149(3) 0.3584(3) 0.0447(7) Uani 1 1 d . . .
C12 C -0.0058(4) 0.1439(3) 0.4677(3) 0.0521(8) Uani 1 1 d . . .
H12 H -0.0757 0.1089 0.4841 0.063 Uiso 1 1 calc R . .
C13 C 0.1267(4) 0.2342(3) 0.5506(3) 0.0468(7) Uani 1 1 d . . .
C14 C -0.1356(4) 0.0247(4) 0.2375(3) 0.0628(10) Uani 1 1 d . . .
H14A H -0.1636 0.0658 0.1849 0.094 Uiso 1 1 calc R . .
H14B H -0.2164 -0.0145 0.2437 0.094 Uiso 1 1 calc R . .
H14C H -0.1044 -0.0360 0.2048 0.094 Uiso 1 1 calc R . .
C15 C 0.1917(4) 0.2908(4) 0.6827(3) 0.0649(11) Uani 1 1 d . . .
H15A H 0.2914 0.3020 0.7205 0.097 Uiso 1 1 calc R . .
H15B H 0.1422 0.2384 0.7073 0.097 Uiso 1 1 calc R . .
H15C H 0.1840 0.3691 0.7068 0.097 Uiso 1 1 calc R . .
C21 C 0.3018(3) 0.1035(3) 0.2353(3) 0.0399(6) Uani 1 1 d . . .
C22 C 0.4409(4) 0.1217(3) 0.2961(3) 0.0441(7) Uani 1 1 d . . .
H22 H 0.4911 0.0866 0.2645 0.053 Uiso 1 1 calc R . .
C23 C 0.4955(3) 0.2010(3) 0.4128(3) 0.0403(7) Uani 1 1 d . . .
C24 C 0.1934(4) 0.0317(3) 0.1076(3) 0.0546(9) Uani 1 1 d . . .
H24A H 0.2369 -0.0033 0.0646 0.082 Uiso 1 1 calc R . .
H24B H 0.1542 0.0841 0.0741 0.082 Uiso 1 1 calc R . .
H24C H 0.1178 -0.0329 0.0998 0.082 Uiso 1 1 calc R . .
C25 C 0.6416(3) 0.2461(3) 0.5150(3) 0.0536(9) Uani 1 1 d . . .
H25A H 0.6752 0.3333 0.5592 0.080 Uiso 1 1 calc R . .
H25B H 0.7042 0.2287 0.4853 0.080 Uiso 1 1 calc R . .
H25C H 0.6414 0.2060 0.5677 0.080 Uiso 1 1 calc R . .
C31 C 0.3690(3) 0.6898(3) 0.1291(3) 0.0379(6) Uani 1 1 d . . .
C32 C 0.4530(3) 0.8082(3) 0.2015(3) 0.0442(7) Uani 1 1 d . . .
H32 H 0.4596 0.8734 0.1784 0.053 Uiso 1 1 calc R . .
C33 C 0.5273(3) 0.8148(3) 0.3161(3) 0.0427(7) Uani 1 1 d . . .
C34 C 0.2627(4) 0.6309(4) 0.0002(3) 0.0560(9) Uani 1 1 d . . .
H34A H 0.2595 0.6917 -0.0324 0.084 Uiso 1 1 calc R . .
H34B H 0.1697 0.5910 -0.0112 0.084 Uiso 1 1 calc R . .
H34C H 0.2888 0.5710 -0.0409 0.084 Uiso 1 1 calc R . .
C35 C 0.6324(4) 0.9256(3) 0.4272(3) 0.0587(9) Uani 1 1 d . . .
H35A H 0.5928 0.9429 0.4792 0.088 Uiso 1 1 calc R . .
H35B H 0.6542 0.9938 0.4066 0.088 Uiso 1 1 calc R . .
H35C H 0.7189 0.9127 0.4684 0.088 Uiso 1 1 calc R . .
C41 C 0.4725(3) 0.3682(3) 0.1201(3) 0.0403(7) Uani 1 1 d . . .
C42 C 0.5873(3) 0.3507(3) 0.1909(3) 0.0461(7) Uani 1 1 d . . .
H42 H 0.6222 0.2924 0.1662 0.055 Uiso 1 1 calc R . .
C43 C 0.6437(3) 0.4354(3) 0.3069(3) 0.0400(6) Uani 1 1 d . . .
C44 C 0.3737(4) 0.3068(4) -0.0115(3) 0.0620(11) Uani 1 1 d . . .
H44A H 0.2773 0.2697 -0.0280 0.093 Uiso 1 1 calc R . .
H44B H 0.4013 0.2445 -0.0468 0.093 Uiso 1 1 calc R . .
H44C H 0.3776 0.3660 -0.0458 0.093 Uiso 1 1 calc R . .
C45 C 0.7727(4) 0.4562(4) 0.4159(3) 0.0559(9) Uani 1 1 d . . .
H45A H 0.8541 0.5181 0.4277 0.084 Uiso 1 1 calc R . .
H45B H 0.7885 0.3811 0.4068 0.084 Uiso 1 1 calc R . .
H45C H 0.7602 0.4830 0.4848 0.084 Uiso 1 1 calc R . .
N11 N 0.1958(3) 0.2631(2) 0.4949(2) 0.0386(5) Uani 1 1 d . . .
N12 N 0.1059(2) 0.1878(2) 0.3769(2) 0.0354(5) Uani 1 1 d . . .
N21 N 0.3948(2) 0.2327(2) 0.4254(2) 0.0343(5) Uani 1 1 d . . .
N22 N 0.2747(2) 0.1700(2) 0.31588(19) 0.0329(5) Uani 1 1 d . . .
N31 N 0.4926(3) 0.7046(2) 0.3152(2) 0.0381(5) Uani 1 1 d . . .
N32 N 0.3952(2) 0.6287(2) 0.1993(2) 0.0338(5) Uani 1 1 d . . .
N41 N 0.5659(2) 0.5018(2) 0.30795(19) 0.0327(5) Uani 1 1 d . . .
N42 N 0.4617(2) 0.4607(2) 0.19195(19) 0.0317(5) Uani 1 1 d . . .
B1A B 0.5063(19) 0.0074(17) 0.0127(16) 0.050(2) Uiso 0.25 1 d PD . 1
F11A F 0.5865(12) 0.0635(11) 0.1347(8) 0.072(3) Uiso 0.25 1 d PD . 1
F12A F 0.3919(13) -0.0887(11) -0.0111(13) 0.088(4) Uiso 0.25 1 d PD . 1
F13A F 0.5746(16) -0.0277(16) -0.0415(14) 0.128(5) Uiso 0.25 1 d PD . 1
F14A F 0.4517(13) 0.0889(10) -0.0200(11) 0.081(3) Uiso 0.25 1 d PD . 1
B1B B 0.5181(15) 0.0270(13) 0.0090(14) 0.050(2) Uiso 0.25 1 d PD . 2
F11B F 0.6432(10) 0.1141(9) 0.0571(11) 0.067(3) Uiso 0.25 1 d PD . 2
F12B F 0.5139(11) -0.0531(9) 0.0580(10) 0.069(2) Uiso 0.25 1 d PD . 2
F13B F 0.4616(12) -0.0249(11) -0.1144(8) 0.069(3) Uiso 0.25 1 d PD . 2
F14B F 0.4172(8) 0.0771(7) 0.0120(7) 0.0444(17) Uiso 0.25 1 d PD . 2
B2A B 0.0316(9) 0.7697(8) 0.1658(7) 0.0497(13) Uiso 0.542(4) 1 d PD A 3
F21A F -0.0599(6) 0.6586(5) 0.1441(5) 0.0689(16) Uiso 0.542(4) 1 d PD A 3
F22A F 0.0620(7) 0.8557(6) 0.2709(6) 0.0965(18) Uiso 0.542(4) 1 d PD A 3
F23A F 0.1489(6) 0.7637(5) 0.1653(6) 0.0733(15) Uiso 0.542(4) 1 d PD A 3
F24A F -0.0463(6) 0.7997(5) 0.0708(5) 0.0847(17) Uiso 0.542(4) 1 d PD A 3
B2B B 0.0167(17) 0.7522(14) 0.1429(14) 0.0497(13) Uiso 0.253(4) 1 d PD B 4
F21B F -0.0864(14) 0.6503(11) 0.1111(15) 0.0799(13) Uiso 0.253(4) 1 d PD B 4
F22B F 0.0952(12) 0.8086(11) 0.2730(9) 0.0799(13) Uiso 0.253(4) 1 d PD B 4
F23B F 0.1048(12) 0.7357(10) 0.1035(12) 0.0799(13) Uiso 0.253(4) 1 d PD B 4
F24B F -0.0295(12) 0.8380(10) 0.1228(13) 0.0799(13) Uiso 0.253(4) 1 d PD B 4
B2C B 0.0474(17) 0.7676(15) 0.2010(16) 0.0497(13) Uiso 0.204(4) 1 d PD C 5
F21C F -0.0582(17) 0.6569(12) 0.1087(15) 0.0799(13) Uiso 0.204(4) 1 d PD C 5
F22C F 0.0722(13) 0.7452(12) 0.3006(10) 0.0799(13) Uiso 0.204(4) 1 d PD C 5
F23C F 0.1787(13) 0.7927(13) 0.2188(14) 0.0799(13) Uiso 0.204(4) 1 d PD C 5
F24C F 0.0025(14) 0.8575(11) 0.1992(15) 0.0799(13) Uiso 0.204(4) 1 d PD C 5
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N21 Cu1 N41 174.17(10) . 2_666
N21 Cu1 N31 95.27(10) . 2_666
N41 Cu1 N31 88.47(10) 2_666 2_666
N21 Cu1 N11 87.51(10) . .
N41 Cu1 N11 96.11(10) 2_666 .
N31 Cu1 N11 101.91(10) 2_666 .
N21 Cu1 Cl1 87.35(7) . .
N41 Cu1 Cl1 86.83(7) 2_666 .
N31 Cu1 Cl1 132.25(7) 2_666 .
N11 Cu1 Cl1 125.83(7) . .
Cu1 Cl1 Cu1 180.000(17) 2_666 .
N12 C1 N22 110.7(2) . .
N12 C1 C3 113.7(2) . .
N22 C1 C3 113.2(2) . .
N12 C1 H1 106.2 . .
N22 C1 H1 106.2 . .
C3 C1 H1 106.2 . .
N32 C2 N42 109.6(2) . .
N32 C2 C7 113.7(2) . .
N42 C2 C7 113.0(2) . .
N32 C2 H2 106.7 . .
N42 C2 H2 106.7 . .
C7 C2 H2 106.7 . .
C4 C3 C8 119.5(3) . .
C4 C3 C1 120.6(2) . .
C8 C3 C1 119.7(2) . .
C5 C4 C3 120.3(3) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C4 C5 C6 120.7(3) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C5 C6 C7 119.7(3) . .
C5 C6 H6 120.2 . .
C7 C6 H6 120.2 . .
C8 C7 C6 119.7(3) . .
C8 C7 C2 120.2(2) . .
C6 C7 C2 119.9(2) . .
C7 C8 C3 120.2(2) . .
C7 C8 H8 119.9 . .
C3 C8 H8 119.9 . .
N12 C11 C12 106.0(3) . .
N12 C11 C14 122.9(3) . .
C12 C11 C14 131.1(3) . .
C11 C12 C13 107.5(3) . .
C11 C12 H12 126.2 . .
C13 C12 H12 126.2 . .
N11 C13 C12 109.6(3) . .
N11 C13 C15 122.6(3) . .
C12 C13 C15 127.7(3) . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C22 C21 N22 106.3(3) . .
C22 C21 C24 130.9(3) . .
N22 C21 C24 122.8(3) . .
C21 C22 C23 107.3(3) . .
C21 C22 H22 126.4 . .
C23 C22 H22 126.4 . .
N21 C23 C22 110.1(3) . .
N21 C23 C25 121.9(3) . .
C22 C23 C25 128.0(3) . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N32 C31 C32 106.5(3) . .
N32 C31 C34 123.1(3) . .
C32 C31 C34 130.3(3) . .
C31 C32 C33 106.6(3) . .
C31 C32 H32 126.7 . .
C33 C32 H32 126.7 . .
N31 C33 C32 110.3(3) . .
N31 C33 C35 122.6(3) . .
C32 C33 C35 127.1(3) . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N42 C41 C42 106.8(3) . .
N42 C41 C44 122.5(3) . .
C42 C41 C44 130.8(3) . .
C41 C42 C43 106.8(3) . .
C41 C42 H42 126.6 . .
C43 C42 H42 126.6 . .
N41 C43 C42 109.8(3) . .
N41 C43 C45 122.6(3) . .
C42 C43 C45 127.6(3) . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C13 N11 N12 105.3(2) . .
C13 N11 Cu1 131.0(2) . .
N12 N11 Cu1 121.56(18) . .
C11 N12 N11 111.5(2) . .
C11 N12 C1 127.7(2) . .
N11 N12 C1 120.8(2) . .
C23 N21 N22 105.6(2) . .
C23 N21 Cu1 129.82(19) . .
N22 N21 Cu1 124.07(18) . .
C21 N22 N21 110.8(2) . .
C21 N22 C1 126.1(2) . .
N21 N22 C1 122.1(2) . .
C33 N31 N32 105.1(2) . .
C33 N31 Cu1 131.3(2) . 2_666
N32 N31 Cu1 121.71(18) . 2_666
C31 N32 N31 111.5(2) . .
C31 N32 C2 127.5(2) . .
N31 N32 C2 120.7(2) . .
C43 N41 N42 105.8(2) . .
C43 N41 Cu1 131.16(19) . 2_666
N42 N41 Cu1 122.90(17) . 2_666
C41 N42 N41 110.8(2) . .
C41 N42 C2 127.2(2) . .
N41 N42 C2 120.8(2) . .
F13A B1A F11A 114.9(15) . .
F13A B1A F14A 113.2(15) . .
F11A B1A F14A 104.6(13) . .
F13A B1A F12A 112.6(14) . .
F11A B1A F12A 104.7(14) . .
F14A B1A F12A 106.1(13) . .
F11B B1B F12B 116.2(12) . .
F11B B1B F13B 108.0(12) . .
F12B B1B F13B 114.4(11) . .
F11B B1B F14B 110.2(11) . .
F12B B1B F14B 107.9(11) . .
F13B B1B F14B 98.6(10) . .
F23A B2A F22A 112.0(7) . .
F23A B2A F21A 112.2(7) . .
F22A B2A F21A 109.3(7) . .
F23A B2A F24A 109.3(7) . .
F22A B2A F24A 108.3(7) . .
F21A B2A F24A 105.6(6) . .
F23B B2B F21B 113.8(13) . .
F23B B2B F24B 113.6(13) . .
F21B B2B F24B 113.4(13) . .
F23B B2B F22B 109.4(12) . .
F21B B2B F22B 106.3(13) . .
F24B B2B F22B 99.0(11) . .
F24C B2C F23C 114.5(13) . .
F24C B2C F22C 113.3(14) . .
F23C B2C F22C 96.8(12) . .
F24C B2C F21C 111.1(14) . .
F23C B2C F21C 117.6(14) . .
F22C B2C F21C 101.9(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N21 1.981(2) .
Cu1 N41 1.987(2) 2_666
Cu1 N31 2.069(2) 2_666
Cu1 N11 2.098(2) .
Cu1 Cl1 2.3453(3) .
Cl1 Cu1 2.3452(3) 2_666
C1 N12 1.451(4) .
C1 N22 1.457(4) .
C1 C3 1.526(4) .
C1 H1 1.0000 .
C2 N32 1.454(4) .
C2 N42 1.455(3) .
C2 C7 1.526(4) .
C2 H2 1.0000 .
C3 C4 1.387(4) .
C3 C8 1.393(4) .
C4 C5 1.379(4) .
C4 H4 0.9500 .
C5 C6 1.383(4) .
C5 H5 0.9500 .
C6 C7 1.393(4) .
C6 H6 0.9500 .
C7 C8 1.393(4) .
C8 H8 0.9500 .
C11 N12 1.357(4) .
C11 C12 1.367(5) .
C11 C14 1.499(5) .
C12 C13 1.390(5) .
C12 H12 0.9500 .
C13 N11 1.347(4) .
C13 C15 1.494(5) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C21 C22 1.364(5) .
C21 N22 1.366(4) .
C21 C24 1.486(4) .
C22 C23 1.388(4) .
C22 H22 0.9500 .
C23 N21 1.340(4) .
C23 C25 1.492(4) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C31 N32 1.359(4) .
C31 C32 1.364(4) .
C31 C34 1.485(4) .
C32 C33 1.397(5) .
C32 H32 0.9500 .
C33 N31 1.341(4) .
C33 C35 1.497(5) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C41 N42 1.358(4) .
C41 C42 1.365(5) .
C41 C44 1.497(4) .
C42 C43 1.400(4) .
C42 H42 0.9500 .
C43 N41 1.338(4) .
C43 C45 1.488(4) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
N11 N12 1.371(3) .
N21 N22 1.371(3) .
N31 N32 1.367(3) .
N31 Cu1 2.069(2) 2_666
N41 N42 1.372(3) .
N41 Cu1 1.987(2) 2_666
B1A B1A 0.29(4) 2_655
B1A F13A 1.18(2) 2_655
B1A F13A 1.327(17) .
B1A F12A 1.36(3) 2_655
B1A F11A 1.375(17) .
B1A F14A 1.386(17) .
B1A F12A 1.400(18) .
B1A F14A 1.40(2) 2_655
B1A F11A 1.66(2) 2_655
F11A F13A 1.59(2) 2_655
F11A B1A 1.66(2) 2_655
F12A F13A 1.317(19) 2_655
F12A B1A 1.36(3) 2_655
F12A F14A 1.634(18) 2_655
F13A B1A 1.18(2) 2_655
F13A F12A 1.317(19) 2_655
F13A F14A 1.349(19) 2_655
F13A F11A 1.59(2) 2_655
F14A F13A 1.349(19) 2_655
F14A B1A 1.40(2) 2_655
F14A F12A 1.634(18) 2_655
B1B B1B 0.62(3) 2_655
B1B F12B 1.004(17) 2_655
B1B F11B 1.328(14) .
B1B F12B 1.348(15) .
B1B F13B 1.359(19) 2_655
B1B F13B 1.402(15) .
B1B F14B 1.425(14) .
B1B F14B 1.643(17) 2_655
B1B F11B 1.891(18) 2_655
F11B F12B 1.618(14) 2_655
F11B B1B 1.891(18) 2_655
F12B F13B 0.952(12) 2_655
F12B B1B 1.005(17) 2_655
F12B F14B 1.464(13) 2_655
F12B F11B 1.618(14) 2_655
F13B F12B 0.952(12) 2_655
F13B B1B 1.359(19) 2_655
F14B F12B 1.464(13) 2_655
F14B B1B 1.643(17) 2_655
B2A F23A 1.343(9) .
B2A F22A 1.375(9) .
B2A F21A 1.402(10) .
B2A F24A 1.433(10) .
B2B F23B 1.334(15) .
B2B F21B 1.335(16) .
B2B F24B 1.340(15) .
B2B F22B 1.463(16) .
B2C F24C 1.335(15) .
B2C F23C 1.342(15) .
B2C F22C 1.383(17) .
B2C F21C 1.407(16) .
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_4
N12 C1 C3 C4 -34.4(3) . .
N22 C1 C3 C4 -161.8(2) . .
N12 C1 C3 C8 150.4(2) . .
N22 C1 C3 C8 23.0(3) . .
C8 C3 C4 C5 -0.7(4) . .
C1 C3 C4 C5 -176.0(2) . .
C3 C4 C5 C6 0.2(4) . .
C4 C5 C6 C7 -0.5(4) . .
C5 C6 C7 C8 1.2(4) . .
C5 C6 C7 C2 175.6(2) . .
N32 C2 C7 C8 -148.0(2) . .
N42 C2 C7 C8 -22.3(3) . .
N32 C2 C7 C6 37.6(3) . .
N42 C2 C7 C6 163.4(2) . .
C6 C7 C8 C3 -1.7(4) . .
C2 C7 C8 C3 -176.0(2) . .
C4 C3 C8 C7 1.4(4) . .
C1 C3 C8 C7 176.7(2) . .
N12 C11 C12 C13 -0.6(4) . .
C14 C11 C12 C13 -179.9(4) . .
C11 C12 C13 N11 1.3(4) . .
C11 C12 C13 C15 -176.3(4) . .
N22 C21 C22 C23 -0.9(4) . .
C24 C21 C22 C23 177.2(3) . .
C21 C22 C23 N21 -0.4(4) . .
C21 C22 C23 C25 177.9(3) . .
N32 C31 C32 C33 -0.9(4) . .
C34 C31 C32 C33 176.6(3) . .
C31 C32 C33 N31 0.8(4) . .
C31 C32 C33 C35 -179.6(3) . .
N42 C41 C42 C43 0.2(4) . .
C44 C41 C42 C43 178.2(4) . .
C41 C42 C43 N41 0.6(4) . .
C41 C42 C43 C45 -177.4(4) . .
C12 C13 N11 N12 -1.4(4) . .
C15 C13 N11 N12 176.4(3) . .
C12 C13 N11 Cu1 -164.3(3) . .
C15 C13 N11 Cu1 13.4(5) . .
N21 Cu1 N11 C13 135.4(3) . .
N41 Cu1 N11 C13 -49.1(3) 2_666 .
N31 Cu1 N11 C13 40.6(3) 2_666 .
Cl1 Cu1 N11 C13 -139.6(3) . .
N21 Cu1 N11 N12 -25.1(2) . .
N41 Cu1 N11 N12 150.3(2) 2_666 .
N31 Cu1 N11 N12 -120.0(2) 2_666 .
Cl1 Cu1 N11 N12 59.8(2) . .
C12 C11 N12 N11 -0.2(4) . .
C14 C11 N12 N11 179.1(3) . .
C12 C11 N12 C1 -179.5(3) . .
C14 C11 N12 C1 -0.1(5) . .
C13 N11 N12 C11 1.0(4) . .
Cu1 N11 N12 C11 165.9(2) . .
C13 N11 N12 C1 -179.7(3) . .
Cu1 N11 N12 C1 -14.8(3) . .
N22 C1 N12 C11 -121.9(3) . .
C3 C1 N12 C11 109.4(3) . .
N22 C1 N12 N11 58.9(3) . .
C3 C1 N12 N11 -69.8(3) . .
C22 C23 N21 N22 1.5(3) . .
C25 C23 N21 N22 -176.9(3) . .
C22 C23 N21 Cu1 -170.1(2) . .
C25 C23 N21 Cu1 11.5(5) . .
N31 Cu1 N21 C23 -56.2(3) 2_666 .
N11 Cu1 N21 C23 -158.0(3) . .
Cl1 Cu1 N21 C23 76.0(3) . .
N31 Cu1 N21 N22 133.6(2) 2_666 .
N11 Cu1 N21 N22 31.8(2) . .
Cl1 Cu1 N21 N22 -94.2(2) . .
C22 C21 N22 N21 1.9(3) . .
C24 C21 N22 N21 -176.4(3) . .
C22 C21 N22 C1 170.4(3) . .
C24 C21 N22 C1 -7.9(5) . .
C23 N21 N22 C21 -2.1(3) . .
Cu1 N21 N22 C21 170.10(19) . .
C23 N21 N22 C1 -171.2(3) . .
Cu1 N21 N22 C1 1.0(3) . .
N12 C1 N22 C21 140.2(3) . .
C3 C1 N22 C21 -90.8(3) . .
N12 C1 N22 N21 -52.4(3) . .
C3 C1 N22 N21 76.5(3) . .
C32 C33 N31 N32 -0.3(4) . .
C35 C33 N31 N32 180.0(3) . .
C32 C33 N31 Cu1 163.9(2) . 2_666
C35 C33 N31 Cu1 -15.8(5) . 2_666
C32 C31 N32 N31 0.7(3) . .
C34 C31 N32 N31 -177.0(3) . .
C32 C31 N32 C2 -172.7(3) . .
C34 C31 N32 C2 9.5(5) . .
C33 N31 N32 C31 -0.2(3) . .
Cu1 N31 N32 C31 -166.3(2) 2_666 .
C33 N31 N32 C2 173.7(3) . .
Cu1 N31 N32 C2 7.6(3) 2_666 .
N42 C2 N32 C31 115.9(3) . .
C7 C2 N32 C31 -116.6(3) . .
N42 C2 N32 N31 -57.0(3) . .
C7 C2 N32 N31 70.5(3) . .
C42 C43 N41 N42 -1.2(3) . .
C45 C43 N41 N42 177.0(3) . .
C42 C43 N41 Cu1 -176.9(2) . 2_666
C45 C43 N41 Cu1 1.2(5) . 2_666
C42 C41 N42 N41 -1.0(4) . .
C44 C41 N42 N41 -179.1(3) . .
C42 C41 N42 C2 -168.6(3) . .
C44 C41 N42 C2 13.3(5) . .
C43 N41 N42 C41 1.3(3) . .
Cu1 N41 N42 C41 177.6(2) 2_666 .
C43 N41 N42 C2 169.8(2) . .
Cu1 N41 N42 C2 -13.9(3) 2_666 .
N32 C2 N42 C41 -131.9(3) . .
C7 C2 N42 C41 100.2(3) . .
N32 C2 N42 N41 61.6(3) . .
C7 C2 N42 N41 -66.3(3) . .
