#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/90/4509046.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509046
loop_
_publ_author_name
'Wang, Ying'
'Zhao, Xiao-Qing'
'Shi, Wei'
'Cheng, Peng'
'Liao, Dai-Zheng'
'Yan, Shi-Ping'
_publ_section_title
;
 Self-Assembly of a Series of Metal−Organic Frameworks Based on
 4-Pyridyl-1,2,4-triazole and Copper(II) Ion
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2137
_journal_paper_doi               10.1021/cg800719u
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C28 H53 Cu4 F18 N16 O15.5 Si3'
_chemical_formula_weight         1542.29
_chemical_name_systematic
; 
 ? 
;
_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                 109.975(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.924(2)
_cell_length_b                   18.028(2)
_cell_length_c                   18.484(2)
_cell_measurement_reflns_used    6041
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.21
_cell_volume                     5926.7(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0749
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29961
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    1.603
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.776777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3108
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.143
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         10456
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.293
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1230P)²+13.4323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1850
_refine_ls_wR_factor_ref         0.2149
_reflns_number_gt                6823
_reflns_number_total             10456
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800719usup1.cif
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        5926.6(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C28 H53 Cu4 F18 N16 O15.50 Si3'
_cod_database_code               4509046
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 0.42242(6) 0.57470(7) 0.76229(7) 0.0317(3) Uani 1 1 d . . .
Cu2 Cu 0.31203(5) 0.45480(6) 0.63327(6) 0.0242(3) Uani 1 1 d . . .
Cu3 Cu 0.22844(5) 0.40547(6) 0.43766(6) 0.0226(3) Uani 1 1 d . . .
Cu4 Cu 0.08941(6) 0.39115(6) 0.27575(6) 0.0274(3) Uani 1 1 d . . .
Si1 Si 0.7981(4) 0.4453(6) 0.0924(5) 0.096(3) Uani 0.60 1 d P A 1
F1 F 0.7484(10) 0.4773(11) 0.1399(12) 0.130(6) Uani 0.60 1 d PU A 1
F2 F 0.8186(12) 0.3663(13) 0.1342(12) 0.143(7) Uani 0.60 1 d PU A 1
F3 F 0.8754(12) 0.4837(13) 0.1425(14) 0.158(8) Uani 0.60 1 d PU A 1
F4 F 0.8382(15) 0.4206(15) 0.0291(15) 0.179(9) Uani 0.60 1 d PU A 1
F5 F 0.7784(11) 0.5251(11) 0.0417(12) 0.134(7) Uani 0.60 1 d PU A 1
F6 F 0.7286(12) 0.3980(12) 0.0313(13) 0.155(8) Uani 0.60 1 d PU A 1
Si1' Si 0.8872(6) 0.5728(6) 0.0378(6) 0.084(3) Uani 0.40 1 d PD B 2
F1' F 0.8753(13) 0.5965(13) -0.0471(8) 0.126(9) Uani 0.40 1 d PDU B 2
F2' F 0.8941(10) 0.6582(7) 0.0572(11) 0.090(6) Uani 0.40 1 d PDU B 2
F3' F 0.9757(8) 0.5646(14) 0.0567(14) 0.154(11) Uani 0.40 1 d PDU B 2
F4' F 0.9052(15) 0.5506(16) 0.1253(9) 0.219(18) Uani 0.40 1 d PDU B 2
F5' F 0.8806(16) 0.4899(9) 0.0063(17) 0.29(2) Uani 0.40 1 d PDU B 2
F6' F 0.7993(7) 0.5809(14) 0.0217(14) 0.155(12) Uani 0.40 1 d PDU B 2
Si2 Si 0.36932(15) 0.22552(15) 0.28653(15) 0.0332(6) Uani 1 1 d . . .
F7 F 0.3727(6) 0.2657(4) 0.2070(4) 0.093(3) Uani 1 1 d . . .
F8 F 0.4028(4) 0.3033(4) 0.3360(4) 0.065(2) Uani 1 1 d . . .
F9 F 0.4572(4) 0.1947(6) 0.3039(6) 0.122(4) Uani 1 1 d . . .
F10 F 0.3699(6) 0.1868(4) 0.3674(4) 0.103(3) Uani 1 1 d . . .
F11 F 0.2821(4) 0.2558(5) 0.2686(5) 0.093(3) Uani 1 1 d . . .
F12 F 0.3383(3) 0.1457(3) 0.2391(3) 0.0491(15) Uani 1 1 d . . .
Si3 Si 0.0000 0.5000 0.5000 0.0299(8) Uani 1 2 d S . .
F13 F 0.0806(4) 0.5177(6) 0.4863(5) 0.101(3) Uani 1 1 d . . .
F14 F -0.0062(5) 0.4185(4) 0.4580(4) 0.095(3) Uani 1 1 d . . .
F15 F -0.0483(3) 0.5386(4) 0.4149(4) 0.0563(17) Uani 1 1 d . . .
Si4 Si 0.5000 1.0000 0.0000 0.0445(11) Uani 1 2 d S . .
F16 F 0.5093(4) 1.0110(6) 0.0940(4) 0.087(3) Uani 1 1 d . . .
F17 F 0.5057(5) 0.9096(4) 0.0125(6) 0.098(3) Uani 1 1 d . . .
F18 F 0.5936(3) 1.0056(5) 0.0224(4) 0.069(2) Uani 1 1 d . . .
O1 O 0.4038(3) 0.5059(4) 0.6791(4) 0.0350(16) Uani 1 1 d . . .
H1 H 0.4425 0.4969 0.6599 0.042 Uiso 1 1 calc R . .
O2 O 0.2681(4) 0.5152(4) 0.5062(4) 0.0420(17) Uani 1 1 d . . .
H2A H 0.3112 0.5176 0.5411 0.050 Uiso 1 1 d R . .
H2B H 0.2393 0.5528 0.4964 0.050 Uiso 1 1 d R . .
O3 O 0.1296(3) 0.4344(4) 0.3747(3) 0.0298(14) Uani 1 1 d . . .
H3 H 0.1021 0.4685 0.3920 0.036 Uiso 1 1 calc R . .
O4 O 0.0360(5) 0.4954(4) 0.2195(4) 0.060(2) Uani 1 1 d . . .
H4A H -0.0098 0.5041 0.2135 0.072 Uiso 1 1 d R . .
H4B H 0.0613 0.5268 0.2042 0.072 Uiso 1 1 d R . .
N1 N 0.5324(4) 0.5461(4) 0.8025(4) 0.0304(18) Uani 1 1 d . . .
N2 N 0.7037(4) 0.5598(4) 0.7514(4) 0.0275(17) Uani 1 1 d . . .
N3 N 0.7464(4) 0.5805(4) 0.6587(4) 0.0245(16) Uani 1 1 d . . .
N4 N 0.8046(4) 0.5883(4) 0.7276(4) 0.0239(16) Uani 1 1 d . . .
N5 N 0.2181(4) 0.3936(4) 0.5964(4) 0.0232(16) Uani 1 1 d . . .
N6 N 0.1884(4) 0.3738(4) 0.5201(4) 0.0252(16) Uani 1 1 d . . .
N7 N 0.1289(4) 0.3137(4) 0.5831(4) 0.0231(16) Uani 1 1 d . . .
N8 N 0.0578(4) 0.1668(4) 0.6766(5) 0.0337(19) Uani 1 1 d . . .
N9 N 0.3590(4) 0.3829(4) 0.5805(4) 0.0218(15) Uani 1 1 d . . .
N10 N 0.3290(4) 0.3652(4) 0.5031(4) 0.0214(15) Uani 1 1 d . . .
N11 N 0.4276(4) 0.2956(4) 0.5572(4) 0.0227(15) Uani 1 1 d . . .
N12 N 0.5594(4) 0.1456(4) 0.6467(5) 0.0320(18) Uani 1 1 d . . .
N13 N -0.0009(4) 0.3439(4) 0.2970(4) 0.0309(18) Uani 1 1 d . . .
N14 N -0.1895(4) 0.3839(4) 0.3019(5) 0.0320(18) Uani 1 1 d . . .
N15 N -0.2649(4) 0.4675(4) 0.3193(4) 0.0297(18) Uani 1 1 d . . .
N16 N -0.3082(4) 0.4111(4) 0.2756(5) 0.0318(18) Uani 1 1 d . . .
C1 C 0.5596(6) 0.5105(7) 0.8694(7) 0.054(3) Uani 1 1 d . . .
H1A H 0.5269 0.4988 0.8956 0.065 Uiso 1 1 calc R . .
C2 C 0.6341(7) 0.4901(8) 0.9017(8) 0.073(4) Uani 1 1 d . . .
H2 H 0.6515 0.4673 0.9497 0.088 Uiso 1 1 calc R . .
C3 C 0.6815(6) 0.5038(8) 0.8626(7) 0.060(4) Uani 1 1 d . . .
H3A H 0.7315 0.4887 0.8820 0.072 Uiso 1 1 calc R . .
C4 C 0.6541(5) 0.5406(5) 0.7935(5) 0.031(2) Uani 1 1 d . . .
C5 C 0.5797(4) 0.5623(5) 0.7650(5) 0.0250(19) Uani 1 1 d . . .
H5 H 0.5622 0.5886 0.7189 0.030 Uiso 1 1 calc R . .
C6 C 0.6861(5) 0.5642(5) 0.6732(5) 0.0244(19) Uani 1 1 d . . .
H6 H 0.6386 0.5568 0.6367 0.029 Uiso 1 1 calc R . .
C7 C 0.7778(5) 0.5756(5) 0.7825(5) 0.027(2) Uani 1 1 d . . .
H7 H 0.8052 0.5772 0.8349 0.033 Uiso 1 1 calc R . .
C8 C 0.1810(5) 0.3570(5) 0.6323(5) 0.0262(19) Uani 1 1 d . . .
H8 H 0.1894 0.3604 0.6848 0.031 Uiso 1 1 calc R . .
C9 C 0.1354(5) 0.3255(5) 0.5136(5) 0.028(2) Uani 1 1 d . . .
H9 H 0.1065 0.3026 0.4679 0.034 Uiso 1 1 calc R . .
C10 C 0.0781(5) 0.2622(5) 0.5980(5) 0.028(2) Uani 1 1 d . . .
C11 C 0.0058(5) 0.2558(6) 0.5469(6) 0.041(3) Uani 1 1 d . . .
H11 H -0.0120 0.2864 0.5040 0.050 Uiso 1 1 calc R . .
C12 C -0.0391(6) 0.2022(7) 0.5620(7) 0.058(3) Uani 1 1 d . . .
H12 H -0.0882 0.1955 0.5287 0.069 Uiso 1 1 calc R . .
C13 C -0.0115(5) 0.1591(7) 0.6258(6) 0.049(3) Uani 1 1 d . . .
H13 H -0.0423 0.1225 0.6345 0.059 Uiso 1 1 calc R . .
C14 C 0.1034(5) 0.2178(5) 0.6622(5) 0.027(2) Uani 1 1 d . . .
H14 H 0.1524 0.2230 0.6960 0.032 Uiso 1 1 calc R . .
C15 C 0.4182(5) 0.3407(5) 0.6122(5) 0.0239(19) Uani 1 1 d . . .
H15 H 0.4487 0.3416 0.6637 0.029 Uiso 1 1 calc R . .
C16 C 0.3716(5) 0.3131(5) 0.4905(5) 0.0231(18) Uani 1 1 d . . .
H16 H 0.3646 0.2913 0.4430 0.028 Uiso 1 1 calc R . .
C17 C 0.4846(4) 0.2411(5) 0.5674(5) 0.0234(19) Uani 1 1 d . . .
C18 C 0.5172(5) 0.2304(6) 0.5130(5) 0.037(2) Uani 1 1 d . . .
H18 H 0.5030 0.2581 0.4679 0.044 Uiso 1 1 calc R . .
C19 C 0.5717(6) 0.1774(6) 0.5278(6) 0.049(3) Uani 1 1 d . . .
H19 H 0.5954 0.1687 0.4921 0.059 Uiso 1 1 calc R . .
C20 C 0.5921(6) 0.1368(6) 0.5941(6) 0.042(3) Uani 1 1 d . . .
H20 H 0.6302 0.1018 0.6027 0.050 Uiso 1 1 calc R . .
C21 C 0.5061(5) 0.1980(5) 0.6333(5) 0.028(2) Uani 1 1 d . . .
H21 H 0.4828 0.2056 0.6696 0.033 Uiso 1 1 calc R . .
C22 C 0.0036(5) 0.2727(7) 0.3130(6) 0.045(3) Uani 1 1 d . . .
H22 H 0.0477 0.2480 0.3161 0.055 Uiso 1 1 calc R . .
C23 C -0.0528(6) 0.2325(6) 0.3254(8) 0.056(3) Uani 1 1 d . . .
H23 H -0.0471 0.1820 0.3357 0.067 Uiso 1 1 calc R . .
C24 C -0.1185(6) 0.2690(6) 0.3223(7) 0.046(3) Uani 1 1 d . . .
H24 H -0.1579 0.2438 0.3307 0.055 Uiso 1 1 calc R . .
C25 C -0.1229(5) 0.3431(6) 0.3065(6) 0.034(2) Uani 1 1 d . . .
C26 C -0.0630(5) 0.3799(5) 0.2938(6) 0.032(2) Uani 1 1 d . . .
H26 H -0.0667 0.4305 0.2831 0.038 Uiso 1 1 calc R . .
C27 C -0.1942(5) 0.4495(5) 0.3342(5) 0.030(2) Uani 1 1 d . . .
H27 H -0.1533 0.4780 0.3629 0.036 Uiso 1 1 calc R . .
C28 C -0.2626(5) 0.3630(5) 0.2650(6) 0.037(2) Uani 1 1 d . . .
H28 H -0.2773 0.3198 0.2363 0.045 Uiso 1 1 calc R . .
O5 O 0.858(2) 0.6209(15) 0.2164(14) 0.160(14) Uani 0.50 1 d P . .
O6 O 0.7293(17) 0.2229(19) 0.131(2) 0.190(17) Uani 0.50 1 d P . .
O7 O 0.6179(10) 0.1218(9) 0.1722(9) 0.168(7) Uani 1 1 d . . .
O8 O 0.2588(9) 0.3050(10) 0.0740(10) 0.188(8) Uani 1 1 d . . .
O9 O 0.1545(16) 0.5892(16) 0.1437(19) 0.140(10) Uani 0.50 1 d PU . .
O10 O 0.3907(5) 0.4752(5) 0.8452(6) 0.072(3) Uani 1 1 d . . .
O11 O 0.4376(5) 0.6782(5) 0.6803(5) 0.068(2) Uani 1 1 d . . .
O12 O 0.3339(16) 0.7911(16) 0.7010(16) 0.128(9) Uani 0.50 1 d PU C 1
O12' O 0.415(3) 0.838(3) 0.703(3) 0.13(2) Uani 0.25 1 d P D 2
O13 O 0.3676(7) 0.6464(8) 0.5257(8) 0.129(5) Uani 1 1 d . . .
O14 O 0.2361(15) 0.805(2) 0.5788(18) 0.177(15) Uani 0.50 1 d P . .
O15 O 0.0105(11) 0.6083(8) 0.3134(9) 0.117(6) Uani 0.75 1 d P . .
O16 O 0.3334(19) 0.1303(15) 0.4835(15) 0.150(13) Uani 0.50 1 d P . .
O17 O 0.1951(4) 0.2687(5) 0.3698(5) 0.063(2) Uani 1 1 d . . .
O18 O 0.1782(8) 0.6375(8) 0.5134(11) 0.165(7) Uani 1 1 d . . .
O19 O 0.159(3) 0.599(3) 0.340(3) 0.099(14) Uani 0.25 1 d PU E 1
O19' O 0.201(3) 0.597(3) 0.295(3) 0.114(16) Uani 0.25 1 d PU F 2
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O1 Cu1 N1 90.8(3) . .
O1 Cu1 N12 177.9(3) . 2_656
N1 Cu1 N12 89.6(3) . 2_656
O1 Cu1 N16 85.6(3) . 3_566
N1 Cu1 N16 172.2(3) . 3_566
N12 Cu1 N16 93.7(3) 2_656 3_566
O1 Cu2 N9 92.3(3) . .
O1 Cu2 N5 173.1(3) . .
N9 Cu2 N5 88.1(3) . .
O1 Cu2 N15 86.7(3) . 3_566
N9 Cu2 N15 175.9(3) . 3_566
N5 Cu2 N15 93.3(3) . 3_566
O3 Cu3 N6 89.7(3) . .
O3 Cu3 N10 174.7(3) . .
N6 Cu3 N10 88.0(3) . .
O3 Cu3 N3 84.6(3) . 3_666
N6 Cu3 N3 167.3(3) . 3_666
N10 Cu3 N3 96.7(3) . 3_666
O3 Cu3 O2 99.6(3) . .
N6 Cu3 O2 87.9(3) . .
N10 Cu3 O2 85.2(3) . .
N3 Cu3 O2 104.2(3) 3_666 .
O3 Cu4 N8 171.6(3) . 4_565
O3 Cu4 N4 83.2(3) . 3_666
N8 Cu4 N4 93.2(3) 4_565 3_666
O3 Cu4 N13 94.1(3) . .
N8 Cu4 N13 87.2(3) 4_565 .
N4 Cu4 N13 163.2(3) 3_666 .
O3 Cu4 O4 94.1(3) . .
N8 Cu4 O4 93.9(3) 4_565 .
N4 Cu4 O4 97.2(3) 3_666 .
N13 Cu4 O4 99.5(3) . .
F1 Si1 F3 96.9(13) . .
F1 Si1 F2 98.5(11) . .
F3 Si1 F2 94.7(12) . .
F1 Si1 F6 94.6(12) . .
F3 Si1 F6 168.4(14) . .
F2 Si1 F6 82.9(12) . .
F1 Si1 F4 169.0(13) . .
F3 Si1 F4 88.6(13) . .
F2 Si1 F4 90.4(12) . .
F6 Si1 F4 80.1(13) . .
F1 Si1 F5 86.4(11) . .
F3 Si1 F5 86.4(12) . .
F2 Si1 F5 174.8(12) . .
F6 Si1 F5 95.0(11) . .
F4 Si1 F5 84.5(12) . .
F1' Si1' F2' 86.3(9) . .
F1' Si1' F4' 176.1(11) . .
F2' Si1' F4' 92.4(10) . .
F1' Si1' F5' 85.6(10) . .
F2' Si1' F5' 171.8(11) . .
F4' Si1' F5' 95.6(8) . .
F1' Si1' F6' 90.2(10) . .
F2' Si1' F6' 87.3(10) . .
F4' Si1' F6' 93.4(8) . .
F5' Si1' F6' 94.1(8) . .
F1' Si1' F3' 91.6(10) . .
F2' Si1' F3' 92.4(10) . .
F4' Si1' F3' 84.8(10) . .
F5' Si1' F3' 86.5(10) . .
F6' Si1' F3' 178.2(11) . .
F10 Si2 F7 177.4(5) . .
F10 Si2 F11 91.1(5) . .
F7 Si2 F11 90.9(5) . .
F10 Si2 F8 88.6(4) . .
F7 Si2 F8 89.8(4) . .
F11 Si2 F8 89.9(4) . .
F10 Si2 F9 89.2(6) . .
F7 Si2 F9 88.8(6) . .
F11 Si2 F9 179.6(5) . .
F8 Si2 F9 90.4(4) . .
F10 Si2 F12 90.2(3) . .
F7 Si2 F12 91.4(4) . .
F11 Si2 F12 91.8(4) . .
F8 Si2 F12 177.9(4) . .
F9 Si2 F12 87.9(4) . .
F14 Si3 F14 179.998(2) 3_566 .
F14 Si3 F13 88.8(5) 3_566 .
F14 Si3 F13 91.2(5) . .
F14 Si3 F13 91.2(5) 3_566 3_566
F14 Si3 F13 88.8(5) . 3_566
F13 Si3 F13 179.998(1) . 3_566
F14 Si3 F15 90.1(4) 3_566 .
F14 Si3 F15 89.9(4) . .
F13 Si3 F15 90.6(4) . .
F13 Si3 F15 89.4(4) 3_566 .
F14 Si3 F15 89.9(4) 3_566 3_566
F14 Si3 F15 90.1(4) . 3_566
F13 Si3 F15 89.4(4) . 3_566
F13 Si3 F15 90.6(4) 3_566 3_566
F15 Si3 F15 180.000(2) . 3_566
F17 Si4 F17 179.999(1) 3_675 .
F17 Si4 F18 89.3(4) 3_675 .
F17 Si4 F18 90.7(4) . .
F17 Si4 F18 90.7(4) 3_675 3_675
F17 Si4 F18 89.3(4) . 3_675
F18 Si4 F18 180.0 . 3_675
F17 Si4 F16 89.6(5) 3_675 3_675
F17 Si4 F16 90.4(5) . 3_675
F18 Si4 F16 89.5(4) . 3_675
F18 Si4 F16 90.5(4) 3_675 3_675
F17 Si4 F16 90.4(5) 3_675 .
F17 Si4 F16 89.6(5) . .
F18 Si4 F16 90.5(4) . .
F18 Si4 F16 89.5(4) 3_675 .
F16 Si4 F16 179.997(1) 3_675 .
Cu2 O1 Cu1 124.4(3) . .
Cu4 O3 Cu3 117.6(3) . .
C1 N1 C5 118.2(8) . .
C1 N1 Cu1 119.1(6) . .
C5 N1 Cu1 122.7(6) . .
C7 N2 C6 106.3(7) . .
C7 N2 C4 126.1(7) . .
C6 N2 C4 127.6(7) . .
C6 N3 N4 108.4(7) . .
C6 N3 Cu3 134.9(6) . 3_666
N4 N3 Cu3 116.7(5) . 3_666
C7 N4 N3 107.5(7) . .
C7 N4 Cu4 134.3(6) . 3_666
N3 N4 Cu4 118.1(5) . 3_666
C8 N5 N6 106.8(7) . .
C8 N5 Cu2 132.7(6) . .
N6 N5 Cu2 119.8(5) . .
C9 N6 N5 107.5(7) . .
C9 N6 Cu3 126.8(6) . .
N5 N6 Cu3 125.3(5) . .
C8 N7 C9 105.6(7) . .
C8 N7 C10 129.4(7) . .
C9 N7 C10 124.9(7) . .
C13 N8 C14 118.3(8) . .
C13 N8 Cu4 120.0(6) . 4_566
C14 N8 Cu4 121.5(6) . 4_566
C15 N9 N10 108.2(7) . .
C15 N9 Cu2 127.6(6) . .
N10 N9 Cu2 124.0(5) . .
C16 N10 N9 106.8(6) . .
C16 N10 Cu3 131.8(6) . .
N9 N10 Cu3 120.5(5) . .
C15 N11 C16 106.2(7) . .
C15 N11 C17 127.0(7) . .
C16 N11 C17 126.9(7) . .
C20 N12 C21 117.2(8) . .
C20 N12 Cu1 122.5(6) . 2_646
C21 N12 Cu1 119.8(6) . 2_646
C22 N13 C26 118.5(8) . .
C22 N13 Cu4 116.9(6) . .
C26 N13 Cu4 124.6(7) . .
C27 N14 C28 104.8(7) . .
C27 N14 C25 128.0(8) . .
C28 N14 C25 127.2(8) . .
C27 N15 N16 107.4(7) . .
C27 N15 Cu2 130.8(6) . 3_566
N16 N15 Cu2 120.3(5) . 3_566
C28 N16 N15 106.9(7) . .
C28 N16 Cu1 135.9(6) . 3_566
N15 N16 Cu1 117.0(5) . 3_566
N1 C1 C2 122.9(9) . .
C3 C2 C1 119.1(11) . .
C2 C3 C4 118.4(10) . .
C3 C4 C5 120.2(8) . .
C3 C4 N2 120.4(8) . .
C5 C4 N2 119.3(8) . .
N1 C5 C4 121.0(8) . .
N3 C6 N2 108.5(7) . .
N4 C7 N2 109.3(8) . .
N5 C8 N7 110.5(8) . .
N6 C9 N7 109.6(8) . .
C14 C10 C11 121.0(8) . .
C14 C10 N7 119.1(7) . .
C11 C10 N7 119.9(8) . .
C10 C11 C12 117.2(9) . .
C13 C12 C11 119.7(10) . .
N8 C13 C12 123.0(9) . .
N8 C14 C10 120.7(8) . .
N9 C15 N11 108.9(7) . .
N10 C16 N11 110.0(7) . .
C18 C17 C21 120.0(8) . .
C18 C17 N11 121.0(8) . .
C21 C17 N11 119.0(7) . .
C17 C18 C19 117.0(9) . .
C20 C19 C18 121.2(9) . .
N12 C20 C19 122.2(9) . .
N12 C21 C17 122.3(8) . .
N13 C22 C23 124.0(9) . .
C22 C23 C24 118.7(10) . .
C25 C24 C23 117.4(9) . .
C24 C25 C26 120.4(9) . .
C24 C25 N14 120.2(8) . .
C26 C25 N14 119.4(9) . .
N13 C26 C25 121.0(9) . .
N15 C27 N14 110.1(8) . .
N16 C28 N14 110.8(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.912(6) .
Cu1 N1 2.024(7) .
Cu1 N12 2.046(7) 2_656
Cu1 N16 2.047(7) 3_566
Cu2 O1 1.892(6) .
Cu2 N9 2.002(7) .
Cu2 N5 2.004(7) .
Cu2 N15 2.015(7) 3_566
Cu3 O3 1.908(6) .
Cu3 N6 2.003(7) .
Cu3 N10 2.009(7) .
Cu3 N3 2.011(7) 3_666
Cu3 O2 2.331(7) .
Cu4 O3 1.893(6) .
Cu4 N8 2.015(7) 4_565
Cu4 N4 2.061(7) 3_666
Cu4 N13 2.064(7) .
Cu4 O4 2.218(7) .
Si1 F1 1.596(18) .
Si1 F3 1.60(2) .
Si1 F2 1.60(2) .
Si1 F6 1.65(2) .
Si1 F4 1.66(2) .
Si1 F5 1.69(2) .
Si1' F1' 1.566(10) .
Si1' F2' 1.576(10) .
Si1' F4' 1.587(10) .
Si1' F5' 1.592(11) .
Si1' F6' 1.594(10) .
Si1' F3' 1.596(10) .
Si2 F10 1.646(7) .
Si2 F7 1.660(7) .
Si2 F11 1.661(7) .
Si2 F8 1.676(7) .
Si2 F9 1.677(8) .
Si2 F12 1.683(6) .
Si3 F14 1.647(7) 3_566
Si3 F14 1.647(7) .
Si3 F13 1.660(7) .
Si3 F13 1.660(7) 3_566
Si3 F15 1.677(6) .
Si3 F15 1.677(6) 3_566
Si4 F17 1.645(8) 3_675
Si4 F17 1.645(8) .
Si4 F18 1.679(6) .
Si4 F18 1.679(6) 3_675
Si4 F16 1.697(7) 3_675
Si4 F16 1.697(7) .
N1 C1 1.332(13) .
N1 C5 1.339(10) .
N2 C7 1.350(11) .
N2 C6 1.370(11) .
N2 C4 1.451(11) .
N3 C6 1.292(10) .
N3 N4 1.378(10) .
N3 Cu3 2.011(7) 3_666
N4 C7 1.301(11) .
N4 Cu4 2.061(7) 3_666
N5 C8 1.299(11) .
N5 N6 1.374(9) .
N6 C9 1.303(11) .
N7 C8 1.340(11) .
N7 C9 1.350(11) .
N7 C10 1.429(11) .
N8 C13 1.334(12) .
N8 C14 1.347(11) .
N8 Cu4 2.015(7) 4_566
N9 C15 1.315(10) .
N9 N10 1.385(9) .
N10 C16 1.309(10) .
N11 C15 1.359(11) .
N11 C16 1.361(10) .
N11 C17 1.424(10) .
N12 C20 1.330(12) .
N12 C21 1.341(11) .
N12 Cu1 2.046(7) 2_646
N13 C22 1.314(13) .
N13 C26 1.325(11) .
N14 C27 1.341(11) .
N14 C28 1.371(11) .
N14 C25 1.436(11) .
N15 C27 1.312(11) .
N15 N16 1.381(10) .
N15 Cu2 2.015(7) 3_566
N16 C28 1.285(11) .
N16 Cu1 2.047(7) 3_566
C1 C2 1.380(16) .
C2 C3 1.355(15) .
C3 C4 1.374(14) .
C4 C5 1.381(12) .
C10 C14 1.374(12) .
C10 C11 1.377(12) .
C11 C12 1.378(14) .
C12 C13 1.359(14) .
C17 C18 1.360(12) .
C17 C21 1.384(12) .
C18 C19 1.364(14) .
C19 C20 1.364(14) .
C22 C23 1.371(15) .
C23 C24 1.390(14) .
C24 C25 1.364(14) .
C25 C26 1.402(13) .
