#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:27:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180263 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/49/7114982.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_7114982
loop_
_publ_author_name
'Drabent, Krzysztof'
'Ciunik, Zbigniew'
_publ_section_title
;
 Counter anion dependent symmetry of CuII--4-amino-1,2,4-triazole
 polymeric chains
;
_journal_issue                   14
_journal_name_full               'Chemical Communications'
_journal_page_first              1254
_journal_paper_doi               10.1039/b101936h
_journal_year                    2001
_chemical_formula_moiety         '[Cu(amtrz)3](BF4)(SiF6)0.5.2H2O'
_chemical_formula_sum            'C12 H32 B2 Cu2 F14 N24 O4 Si'
_chemical_formula_weight         1019.41
_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                104.99(3)
_cell_angle_beta                 91.45(3)
_cell_angle_gamma                103.49(3)
_cell_formula_units_Z            2
_cell_length_a                   10.285(2)
_cell_length_b                   11.727(2)
_cell_length_c                   15.521(3)
_cell_measurement_reflns_used    3000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.77
_cell_measurement_theta_min      3.38
_cell_volume                     1751.1(7)
_computing_cell_refinement       'Kuma Diffraction Wroclaw'
_computing_data_collection       'Kuma Diffraction Wroclaw'
_computing_data_reduction        'Kuma Diffraction Wroclaw'
_computing_molecular_graphics    'SHELXTL-NT V5.1, Brucker AXS 1999'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.880
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  'Kuma KM4CCD'
_diffrn_measurement_method       'ο scan'
_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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12688
_diffrn_reflns_theta_full        28.77
_diffrn_reflns_theta_max         28.77
_diffrn_reflns_theta_min         3.38
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    1.389
_exptl_absorpt_correction_T_max  0.9213
_exptl_absorpt_correction_T_min  0.8510
_exptl_crystal_colour            light-blue
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.345
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         8014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1002P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1742
_reflns_number_gt                4439
_reflns_number_total             8014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b101936h.txt
_cod_data_source_block           cmpd_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1002P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1002P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1751.1(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114982
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_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.5000 0.5000 0.0000 0.01835(18) Uani 1 d S
Cu2 Cu 0.50479(5) 0.49509(5) 0.24941(3) 0.01763(15) Uani 1 d .
Cu3 Cu 0.5000 0.5000 0.5000 0.01566(18) Uani 1 d S
Si1 Si 0.94328(14) 0.27579(13) 0.82671(9) 0.0276(3) Uani 1 d .
F1 F 0.8904(3) 0.3564(3) 0.76400(17) 0.0378(7) Uani 1 d .
F2 F 0.8903(3) 0.3579(3) 0.91829(17) 0.0372(7) Uani 1 d .
F3 F 1.0935(3) 0.3789(3) 0.84870(16) 0.0334(7) Uani 1 d .
F4 F 0.7923(3) 0.1758(3) 0.8053(2) 0.0498(9) Uani 1 d .
F5 F 0.9968(3) 0.1942(3) 0.7359(2) 0.0490(9) Uani 1 d .
F6 F 1.0000(3) 0.1989(3) 0.8907(2) 0.0542(9) Uani 1 d .
B1 B 0.4304(6) -0.0468(6) 0.6495(4) 0.0336(13) Uani 1 d .
F11 F 0.4148(3) -0.1529(3) 0.6756(2) 0.0449(8) Uani 1 d .
F21 F 0.5080(3) 0.0517(3) 0.71592(19) 0.0498(9) Uani 1 d .
F31 F 0.3064(3) -0.0240(3) 0.6362(2) 0.0587(10) Uani 1 d .
F41 F 0.4961(3) -0.0587(3) 0.57181(18) 0.0382(7) Uani 1 d .
B2 B 1.0245(8) 0.7330(8) 0.6788(7) 0.067(3) Uani 1 d .
F12 F 1.1266(6) 0.6917(6) 0.6892(7) 0.143(4) Uani 0.846(7) d P
F22 F 1.0163(7) 0.7998(10) 0.6168(8) 0.184(5) Uani 0.846(7) d P
F32 F 1.0003(6) 0.8105(4) 0.7640(5) 0.138(4) Uani 0.846(7) d P
F42 F 0.9071(7) 0.6386(7) 0.6566(4) 0.0383(14) Uani 0.846(7) d P
F12' F 1.119(3) 0.732(2) 0.7191(14) 0.024(5) Uiso 0.154(7) d P
F22' F 1.0948(19) 0.6993(17) 0.5901(13) 0.037(6) Uiso 0.154(7) d P
F32' F 1.0279(15) 0.8546(13) 0.6780(9) 0.004(4) Uiso 0.154(7) d P
F42' F 0.892(4) 0.670(3) 0.663(3) 0.020(7) Uiso 0.154(7) d P
O1W O 0.4948(4) 0.0318(4) 0.8934(3) 0.0557(11) Uani 1 d .
O2W O 1.0468(7) -0.0906(6) 0.5056(5) 0.0382(17) Uani 0.50 d P
O3W O 1.1298(8) 0.1670(7) 0.5799(5) 0.0417(19) Uani 0.50 d P
O4W O 0.7835(9) -0.1408(7) 0.4337(4) 0.0377(18) Uani 0.50 d P
O5W O 0.6414(8) -0.1046(6) 0.9453(4) 0.0396(19) Uani 0.50 d P
O6W O 0.7698(11) -0.0084(9) -0.0819(6) 0.078(3) Uani 0.50 d P
O7W O 0.9063(10) -0.0140(8) 0.9285(8) 0.089(4) Uani 0.50 d P
N11 N 0.5987(4) 0.3763(3) 0.0727(2) 0.0195(8) Uani 1 d .
N12 N 0.5860(3) 0.3773(3) 0.1621(2) 0.0181(8) Uani 1 d .
N13 N 0.6892(4) 0.2380(3) 0.1030(2) 0.0223(8) Uani 1 d .
N14 N 0.7579(4) 0.1450(4) 0.0920(3) 0.0369(11) Uani 1 d .
C11 C 0.6619(4) 0.2910(4) 0.0394(3) 0.0211(9) Uani 1 d .
H11 H 0.6843 0.2704 -0.0193 0.025 Uiso 1 calc R
C12 C 0.6413(4) 0.2941(4) 0.1779(3) 0.0231(10) Uani 1 d .
H12 H 0.6466 0.2764 0.2327 0.028 Uiso 1 calc R
N21 N 0.5910(4) 0.6502(3) 0.0982(2) 0.0202(8) Uani 1 d .
N22 N 0.6053(4) 0.6514(3) 0.1878(2) 0.0205(8) Uani 1 d .
N23 N 0.7176(4) 0.8248(3) 0.1713(2) 0.0227(8) Uani 1 d .
N24 N 0.8023(4) 0.9450(3) 0.1883(3) 0.0302(9) Uani 1 d .
C21 C 0.6587(5) 0.7554(4) 0.0911(3) 0.0242(10) Uani 1 d .
H21 H 0.6652 0.7788 0.0382 0.029 Uiso 1 calc R
C22 C 0.6837(5) 0.7586(4) 0.2297(3) 0.0223(9) Uani 1 d .
H22 H 0.7113 0.7846 0.2906 0.027 Uiso 1 calc R
N31 N 0.3406(4) 0.4638(3) 0.0728(2) 0.0203(8) Uani 1 d .
N32 N 0.3412(3) 0.4571(3) 0.1599(2) 0.0188(8) Uani 1 d .
N33 N 0.1338(3) 0.4099(3) 0.1035(2) 0.0193(8) Uani 1 d .
N34 N -0.0082(4) 0.3796(4) 0.0978(2) 0.0272(9) Uani 1 d .
C31 C 0.2150(4) 0.4375(4) 0.0407(3) 0.0208(9) Uani 1 d .
H31 H 0.1861 0.4378 -0.0165 0.025 Uiso 1 calc R
C32 C 0.2149(4) 0.4231(4) 0.1760(3) 0.0190(9) Uani 1 d .
H32 H 0.1864 0.4101 0.2299 0.023 Uiso 1 calc R
N41 N 0.4059(4) 0.6116(3) 0.4242(2) 0.0203(8) Uani 1 d .
N42 N 0.4249(4) 0.6145(3) 0.3363(2) 0.0190(8) Uani 1 d .
N43 N 0.3245(4) 0.7566(3) 0.3965(2) 0.0202(8) Uani 1 d .
N44 N 0.2588(4) 0.8512(3) 0.4096(3) 0.0290(9) Uani 1 d .
C41 C 0.3451(4) 0.6983(4) 0.4589(3) 0.0213(9) Uani 1 d .
H41 H 0.3203 0.7167 0.5171 0.026 Uiso 1 calc R
C42 C 0.3757(4) 0.7016(4) 0.3215(3) 0.0186(9) Uani 1 d .
H42 H 0.3757 0.7228 0.2677 0.022 Uiso 1 calc R
N51 N 0.4061(3) 0.3471(3) 0.4058(2) 0.0182(7) Uani 1 d .
N52 N 0.4032(4) 0.3388(3) 0.3149(2) 0.0211(8) Uani 1 d .
N53 N 0.2867(4) 0.1693(3) 0.3356(3) 0.0279(9) Uani 1 d .
N54 N 0.2032(5) 0.0497(4) 0.3233(3) 0.0440(12) Uani 1 d .
C51 C 0.3367(4) 0.2433(4) 0.4158(3) 0.0231(10) Uani 1 d .
H51 H 0.3243 0.2245 0.4701 0.028 Uiso 1 calc R
C52 C 0.3300(5) 0.2307(4) 0.2750(3) 0.0272(10) Uani 1 d .
H52 H 0.3100 0.1999 0.2133 0.033 Uiso 1 calc R
N61 N 0.6673(3) 0.5235(3) 0.4261(2) 0.0189(8) Uani 1 d .
N62 N 0.6675(4) 0.5308(3) 0.3386(2) 0.0195(8) Uani 1 d .
N63 N 0.8750(4) 0.5749(4) 0.3953(2) 0.0230(8) Uani 1 d .
N64 N 1.0176(4) 0.6102(4) 0.4084(3) 0.0299(9) Uani 1 d .
C61 C 0.7928(5) 0.5491(4) 0.4583(3) 0.0245(10) Uani 1 d .
H61 H 0.8212 0.5496 0.5158 0.029 Uiso 1 calc R
C62 C 0.7935(4) 0.5628(4) 0.3229(3) 0.0219(9) Uani 1 d .
H62 H 0.8225 0.5753 0.2690 0.026 Uiso 1 calc R
H441 H 0.3344 0.9180 0.4274 0.050 Uiso 1 d .
H442 H 0.1934 0.8101 0.3580 0.050 Uiso 1 d .
H641 H 1.0484 0.7133 0.4209 0.050 Uiso 1 d .
H642 H 1.0549 0.5715 0.3545 0.050 Uiso 1 d .
H541 H 0.2224 -0.0079 0.2621 0.050 Uiso 1 d .
H542 H 0.1088 0.0530 0.3206 0.050 Uiso 1 d .
H141 H 0.8237 0.1760 0.1373 0.050 Uiso 1 d .
H142 H 0.7947 0.1305 0.0342 0.050 Uiso 1 d .
H341 H -0.0413 0.3476 0.0360 0.050 Uiso 1 d .
H342 H -0.0328 0.4574 0.1200 0.050 Uiso 1 d .
H241 H 0.8877 0.9230 0.1961 0.050 Uiso 1 d .
H242 H 0.7640 0.9913 0.1673 0.050 Uiso 1 d .
H1 H 0.5804 0.0191 0.9033 0.050 Uiso 1 d .
H2 H 0.4880 0.0336 0.8235 0.050 Uiso 1 d .
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'
Si Si 0.0817 0.0704 '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'
O O 0.0106 0.0060 '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 N21 180.0 2_665 .
N21 Cu1 N31 88.55(14) 2_665 .
N21 Cu1 N31 91.45(14) . .
N21 Cu1 N31 91.45(14) 2_665 2_665
N21 Cu1 N31 88.55(14) . 2_665
N31 Cu1 N31 180.0 . 2_665
N21 Cu1 N11 89.91(13) 2_665 2_665
N21 Cu1 N11 90.09(13) . 2_665
N31 Cu1 N11 93.94(13) . 2_665
N31 Cu1 N11 86.06(13) 2_665 2_665
N21 Cu1 N11 90.09(13) 2_665 .
N21 Cu1 N11 89.91(13) . .
N31 Cu1 N11 86.06(13) . .
N31 Cu1 N11 93.94(13) 2_665 .
N11 Cu1 N11 180.0 2_665 .
N12 Cu2 N42 179.34(14) . .
N12 Cu2 N62 89.01(14) . .
N42 Cu2 N62 90.90(14) . .
N12 Cu2 N32 90.60(14) . .
N42 Cu2 N32 89.50(14) . .
N62 Cu2 N32 179.31(14) . .
N12 Cu2 N22 90.49(13) . .
N42 Cu2 N22 88.86(13) . .
N62 Cu2 N22 92.29(13) . .
N32 Cu2 N22 88.29(13) . .
N12 Cu2 N52 90.41(13) . .
N42 Cu2 N52 90.24(13) . .
N62 Cu2 N52 87.07(13) . .
N32 Cu2 N52 92.35(13) . .
N22 Cu2 N52 178.90(12) . .
N51 Cu3 N51 180.0 . 2_666
N51 Cu3 N61 88.78(14) . 2_666
N51 Cu3 N61 91.22(14) 2_666 2_666
N51 Cu3 N61 91.22(14) . .
N51 Cu3 N61 88.78(14) 2_666 .
N61 Cu3 N61 180.0 2_666 .
N51 Cu3 N41 88.98(13) . .
N51 Cu3 N41 91.02(13) 2_666 .
N61 Cu3 N41 90.90(13) 2_666 .
N61 Cu3 N41 89.10(13) . .
N51 Cu3 N41 91.02(13) . 2_666
N51 Cu3 N41 88.98(13) 2_666 2_666
N61 Cu3 N41 89.10(13) 2_666 2_666
N61 Cu3 N41 90.90(13) . 2_666
N41 Cu3 N41 180.0 . 2_666
F5 Si1 F6 90.95(18) . .
F5 Si1 F4 90.44(18) . .
F6 Si1 F4 91.60(18) . .
F5 Si1 F2 179.71(18) . .
F6 Si1 F2 88.88(16) . .
F4 Si1 F2 89.80(17) . .
F5 Si1 F1 89.50(16) . .
F6 Si1 F1 178.25(19) . .
F4 Si1 F1 90.09(17) . .
F2 Si1 F1 90.67(15) . .
F5 Si1 F3 90.46(17) . .
F6 Si1 F3 89.28(17) . .
F4 Si1 F3 178.74(18) . .
F2 Si1 F3 89.31(16) . .
F1 Si1 F3 89.03(16) . .
F11 B1 F31 110.1(5) . .
F11 B1 F41 108.8(4) . .
F31 B1 F41 111.1(4) . .
F11 B1 F21 110.2(4) . .
F31 B1 F21 108.1(5) . .
F41 B1 F21 108.5(4) . .
F12' B2 F12 27.6(11) . .
F12' B2 F42' 138(2) . .
F12 B2 F42' 128.0(14) . .
F12' B2 F42 125.1(14) . .
F12 B2 F42 110.8(8) . .
F42' B2 F42 17.7(13) . .
F12' B2 F22 127.4(13) . .
F12 B2 F22 122.1(10) . .
F42' B2 F22 94.5(16) . .
F42 B2 F22 103.9(7) . .
F12' B2 F32' 109.5(15) . .
F12 B2 F32' 125.8(9) . .
F42' B2 F32' 106.1(15) . .
F42 B2 F32' 122.9(9) . .
F22 B2 F32' 40.8(7) . .
F12' B2 F32 83.3(12) . .
F12 B2 F32 110.2(8) . .
F42' B2 F32 91.7(16) . .
F42 B2 F32 103.3(7) . .
F22 B2 F32 104.7(9) . .
F32' B2 F32 65.6(8) . .
F12' B2 F22' 89.4(14) . .
F12 B2 F22' 67.0(10) . .
F42' B2 F22' 108.4(18) . .
F42 B2 F22' 99.1(10) . .
F22 B2 F22' 62.8(9) . .
F32' B2 F22' 96.4(10) . .
F32 B2 F22' 156.5(9) . .
F12' F12 B2 64(3) . .
F12' F12 F22' 117(3) . .
B2 F12 F22' 65.4(9) . .
F32' F22 B2 70.7(12) . .
F32' F22 F22' 121.6(14) . .
B2 F22 F22' 64.1(9) . .
B2 F32 F32' 56.0(7) . .
B2 F32 F12' 40.6(8) . .
F32' F32 F12' 78.6(10) . .
F12 F12' B2 89(3) . .
F12 F12' F32 143(4) . .
B2 F12' F32 56.1(11) . .
F22 F22' B2 53.2(7) . .
F22 F22' F12 96.2(12) . .
B2 F22' F12 47.5(7) . .
F22 F32' B2 68.5(11) . .
F22 F32' F32 124.3(15) . .
B2 F32' F32 58.5(7) . .
O7W O6W O5W 123.7(8) 1_554 1_554
C11 N11 N12 106.1(3) . .
C11 N11 Cu1 130.4(3) . .
N12 N11 Cu1 123.3(2) . .
C12 N12 N11 107.7(3) . .
C12 N12 Cu2 128.0(3) . .
N11 N12 Cu2 124.3(3) . .
C12 N13 C11 106.2(4) . .
C12 N13 N14 127.8(4) . .
C11 N13 N14 125.9(4) . .
N11 C11 N13 110.1(4) . .
N12 C12 N13 109.9(4) . .
C21 N21 N22 107.5(3) . .
C21 N21 Cu1 128.7(3) . .
N22 N21 Cu1 123.3(3) . .
C22 N22 N21 106.2(3) . .
C22 N22 Cu2 127.7(3) . .
N21 N22 Cu2 126.1(3) . .
C21 N23 C22 106.8(4) . .
C21 N23 N24 125.2(4) . .
C22 N23 N24 128.1(4) . .
N21 C21 N23 109.8(4) . .
N22 C22 N23 109.7(4) . .
C31 N31 N32 107.4(3) . .
C31 N31 Cu1 123.9(3) . .
N32 N31 Cu1 128.6(3) . .
C32 N32 N31 107.0(3) . .
C32 N32 Cu2 125.8(3) . .
N31 N32 Cu2 127.2(3) . .
C32 N33 C31 106.1(3) . .
C32 N33 N34 125.6(3) . .
C31 N33 N34 128.3(3) . .
N31 C31 N33 109.6(4) . .
N32 C32 N33 109.9(4) . .
C41 N41 N42 106.9(3) . .
C41 N41 Cu3 127.1(3) . .
N42 N41 Cu3 125.1(3) . .
C42 N42 N41 107.7(3) . .
C42 N42 Cu2 128.3(3) . .
N41 N42 Cu2 123.8(3) . .
C41 N43 C42 106.0(3) . .
C41 N43 N44 125.0(4) . .
C42 N43 N44 129.0(4) . .
N41 C41 N43 109.6(4) . .
N42 C42 N43 109.8(4) . .
C51 N51 N52 108.3(3) . .
C51 N51 Cu3 129.1(3) . .
N52 N51 Cu3 122.6(3) . .
C52 N52 N51 105.7(3) . .
C52 N52 Cu2 128.1(3) . .
N51 N52 Cu2 126.2(3) . .
C51 N53 C52 106.7(4) . .
C51 N53 N54 123.0(4) . .
C52 N53 N54 130.3(4) . .
N51 C51 N53 108.9(4) . .
N52 C52 N53 110.4(4) . .
C61 N61 N62 107.3(3) . .
C61 N61 Cu3 125.5(3) . .
N62 N61 Cu3 126.7(3) . .
C62 N62 N61 106.8(3) . .
C62 N62 Cu2 126.1(3) . .
N61 N62 Cu2 127.1(3) . .
C62 N63 C61 105.7(4) . .
C62 N63 N64 129.4(4) . .
C61 N63 N64 124.9(4) . .
N61 C61 N63 109.8(4) . .
N62 C62 N63 110.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N21 2.018(4) 2_665
Cu1 N21 2.018(4) .
Cu1 N31 2.041(3) .
Cu1 N31 2.041(3) 2_665
Cu1 N11 2.426(3) 2_665
Cu1 N11 2.426(3) .
Cu2 N12 2.017(3) .
Cu2 N42 2.018(4) .
Cu2 N62 2.037(4) .
Cu2 N32 2.043(3) .
Cu2 N22 2.328(4) .
Cu2 N52 2.367(4) .
Cu3 N51 2.013(4) .
Cu3 N51 2.013(4) 2_666
Cu3 N61 2.096(3) 2_666
Cu3 N61 2.096(3) .
Cu3 N41 2.315(3) .
Cu3 N41 2.315(3) 2_666
Si1 F5 1.671(3) .
Si1 F6 1.678(3) .
Si1 F4 1.679(3) .
Si1 F2 1.680(3) .
Si1 F1 1.681(3) .
Si1 F3 1.689(3) .
B1 F11 1.381(7) .
B1 F31 1.383(7) .
B1 F41 1.389(6) .
B1 F21 1.395(7) .
B2 F12' 1.15(3) .
B2 F12 1.277(10) .
B2 F42' 1.37(4) .
B2 F42 1.400(10) .
B2 F22 1.401(9) .
B2 F32' 1.421(17) .
B2 F32 1.462(12) .
B2 F22' 1.57(2) .
F12 F12' 0.59(2) .
F12 F22' 1.59(2) .
F22 F32' 0.985(17) .
F22 F22' 1.56(2) .
F32 F32' 1.562(17) .
F32 F12' 1.75(2) .
O3W O4W 1.019(9) 2_756
O4W O3W 1.019(9) 2_756
O5W O6W 1.665(13) 1_556
O6W O7W 1.428(13) 1_554
O6W O5W 1.665(13) 1_554
O7W O6W 1.428(13) 1_556
N11 C11 1.321(5) .
N11 N12 1.394(4) .
N12 C12 1.307(5) .
N13 C12 1.346(5) .
N13 C11 1.350(5) .
N13 N14 1.410(5) .
N21 C21 1.301(6) .
N21 N22 1.390(4) .
N22 C22 1.316(5) .
N23 C21 1.337(5) .
N23 C22 1.342(5) .
N23 N24 1.427(5) .
N31 C31 1.309(5) .
N31 N32 1.373(4) .
N32 C32 1.317(5) .
N33 C32 1.338(5) .
N33 C31 1.354(5) .
N33 N34 1.415(5) .
N41 C41 1.321(5) .
N41 N42 1.392(4) .
N42 C42 1.307(5) .
N43 C41 1.360(5) .
N43 C42 1.361(5) .
N43 N44 1.403(5) .
N51 C51 1.308(5) .
N51 N52 1.389(4) .
N52 C52 1.297(6) .
N53 C51 1.329(5) .
N53 C52 1.351(6) .
N53 N54 1.425(5) .
N61 C61 1.310(5) .
N61 N62 1.383(4) .
N62 C62 1.310(5) .
N63 C62 1.342(5) .
N63 C61 1.355(5) .
N63 N64 1.422(5) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H2 F21 1.09 1.75 2.827(5) 169.5 .
O1W H1 O5W 0.94 1.95 2.685(8) 133.0 .
O1W H1 O6W 0.94 2.06 3.005(11) 176.9 1_556
N14 H141 F32 0.90 2.29 3.156(6) 160.7 2_766
N14 H141 F12' 0.90 2.21 3.01(2) 147.7 2_766
N14 H142 O6W 0.97 2.06 2.854(10) 137.9 .
N24 H241 F5 0.98 2.42 3.281(5) 145.5 2_766
N24 H241 F6 0.98 2.25 3.024(5) 135.1 2_766
N24 H242 N14 0.86 2.40 3.197(6) 154.4 1_565
N34 H341 F2 0.96 1.98 2.878(5) 154.7 1_454
N34 H342 F3 0.98 2.10 3.075(5) 173.1 2_666
N44 H441 F41 0.94 2.10 3.015(5) 164.0 2_666
N44 H442 F1 0.97 2.32 3.194(5) 149.6 2_666
N44 H442 F5 0.97 2.39 3.274(5) 150.3 2_666
N54 H541 F4 1.07 1.94 2.883(6) 144.9 2_656
N54 H542 F22 0.98 2.41 3.192(11) 136.3 2_666
N54 H542 F32' 0.98 1.96 2.857(16) 150.4 2_666
N64 H641 O2W 1.14 2.34 3.380(8) 150.9 1_565
N64 H642 F1 0.98 2.25 2.951(5) 128.0 2_766
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
Cu1 N11 N12 Cu2 -7.9(4)
Cu1 N21 N22 Cu2 -9.4(4)
Cu1 N31 N32 Cu2 5.4(5)
Cu2 N42 N41 Cu3 13.9(4)
Cu2 N52 N51 Cu3 0.4(4)
Cu2 N62 N61 Cu3 -10.3(5)
