#------------------------------------------------------------------------------
#$Date: 2021-03-03 10:49:53 +0200 (Wed, 03 Mar 2021) $
#$Revision: 262385 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/07/1560776.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_1560776
loop_
_publ_author_name
'Belal Ahmed'
'Hongil Jo'
'Sung Won Yoon'
'Kwang Yong Choi'
'Kang Min Ok'
_publ_section_title
;
 A series of oxyfluoride chains containing asymmetric basic building units
 of both early- and late-transition metal cations
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              140
_journal_page_last               145
_journal_paper_doi               10.1016/j.jssc.2018.08.021
_journal_volume                  267
_journal_year                    2018
_chemical_formula_moiety         'C24 H32 Cu2 F8 N16 O4 W2'
_chemical_formula_sum            'C24 H32 Cu2 F8 N16 O4 W2'
_chemical_formula_weight         1255.43
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 97.565(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.773(3)
_cell_length_b                   25.663(3)
_cell_length_c                   15.0254(19)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      2.54
_cell_measurement_wavelength     0.71073
_cell_volume                     7940.3(18)
_computing_cell_refinement       'SAINT V7.68A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'Bruker APEX2 software'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      -0.001752
_diffrn_orient_matrix_UB_12      -0.055382
_diffrn_orient_matrix_UB_13      -0.039034
_diffrn_orient_matrix_UB_21      -0.045628
_diffrn_orient_matrix_UB_22      -0.023877
_diffrn_orient_matrix_UB_23      0.031741
_diffrn_orient_matrix_UB_31      -0.04922
_diffrn_orient_matrix_UB_32      0.015359
_diffrn_orient_matrix_UB_33      -0.036729
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            86155
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.269
_diffrn_reflns_theta_min         1.587
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    6.923
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.1
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4784
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.146
_refine_diff_density_max         2.105
_refine_diff_density_min         -2.661
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       0.000141(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     599
_refine_ls_number_reflns         9788
_refine_ls_number_restraints     221
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0196P)²+50.5395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.072
_refine_ls_wR_factor_ref         0.0814
_reflns_Friedel_coverage         0
_reflns_number_gt                7172
_reflns_number_total             9788
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            JSSC-2018-267-140.cif
_cod_data_source_block           2
_cod_original_cell_volume        7940.3(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1560776
_shelx_estimated_absorpt_t_min   0.232
_shelx_estimated_absorpt_t_max   0.431
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'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.61555(3) 0.13184(2) 0.49992(4) 0.03100(12) Uani 1 1 d . . . . .
Cu2 Cu 0.36527(3) 0.38222(2) 0.49793(4) 0.03222(13) Uani 1 1 d . . . . .
W1 W 0.49490(2) 0.25115(2) 0.51799(2) 0.05365(9) Uani 1 1 d . . . . .
W2 W 0.24754(2) 0.50476(2) 0.48256(2) 0.05717(9) Uani 1 1 d . . . . .
C16A C 0.4010(11) 0.3989(12) 0.2294(11) 0.055(6) Uani 0.43(2) 1 d D . P A 1
H16A H 0.420213 0.390382 0.178783 0.066 Uiso 0.43(2) 1 calc R U P A 1
C17A C 0.3552(8) 0.4355(8) 0.2365(9) 0.054(4) Uani 0.43(2) 1 d D . P A 1
H17A H 0.336074 0.456431 0.189834 0.065 Uiso 0.43(2) 1 calc R U P A 1
C18A C 0.3414(9) 0.4369(7) 0.3223(10) 0.035(3) Uani 0.43(2) 1 d D . P A 1
H18A H 0.31251 0.459737 0.344256 0.042 Uiso 0.43(2) 1 calc R U P A 1
N11 N 0.3759(16) 0.4003(12) 0.3698(12) 0.040(4) Uani 0.43(2) 1 d D U P A 1
N12A N 0.4131(9) 0.3768(8) 0.3139(11) 0.059(4) Uani 0.43(2) 1 d D U P A 1
H12A H 0.440179 0.351965 0.328756 0.071 Uiso 0.43(2) 1 calc R U P A 1
C16B C 0.4197(7) 0.3668(7) 0.2419(7) 0.062(4) Uani 0.57(2) 1 d D . P A 2
H16B H 0.441398 0.34932 0.200561 0.074 Uiso 0.57(2) 1 calc R U P A 2
C17B C 0.3779(10) 0.4075(9) 0.2247(8) 0.056(5) Uani 0.57(2) 1 d D . P A 2
H17B H 0.365728 0.422976 0.169 0.068 Uiso 0.57(2) 1 calc R U P A 2
C18B C 0.3565(8) 0.4219(6) 0.3054(8) 0.043(3) Uani 0.57(2) 1 d D . P A 2
H18B H 0.326951 0.448357 0.312746 0.051 Uiso 0.57(2) 1 calc R U P A 2
N11B N 0.3859(13) 0.3910(9) 0.3709(8) 0.035(3) Uani 0.57(2) 1 d D . P A 2
N12B N 0.4235(6) 0.3565(6) 0.3310(7) 0.049(3) Uani 0.57(2) 1 d D . P A 2
H12B H 0.446244 0.331953 0.358478 0.059 Uiso 0.57(2) 1 calc R U P A 2
C22A C 0.351(2) 0.3498(15) 0.7690(14) 0.058(8) Uani 0.32(3) 1 d D . P A 3
H22A H 0.361443 0.332248 0.823139 0.069 Uiso 0.32(3) 1 calc R U P A 3
C23A C 0.3137(11) 0.3929(12) 0.7537(12) 0.052(6) Uani 0.32(3) 1 d D . P A 3
H23A H 0.292969 0.410362 0.796155 0.063 Uiso 0.32(3) 1 calc R U P A 3
C24A C 0.3115(12) 0.4063(10) 0.6655(14) 0.039(5) Uani 0.32(3) 1 d D . P A 3
H24A H 0.287148 0.433507 0.637303 0.046 Uiso 0.32(3) 1 calc R U P A 3
N15A N 0.350(3) 0.3741(17) 0.6257(18) 0.040(6) Uani 0.32(3) 1 d D . P A 3
N16A N 0.3713(18) 0.3376(11) 0.6887(17) 0.058(6) Uani 0.32(3) 1 d D . P A 3
H16C H 0.394195 0.310784 0.679129 0.07 Uiso 0.32(3) 1 calc R U P A 3
C22B C 0.3777(7) 0.3273(5) 0.7594(6) 0.058(3) Uani 0.68(3) 1 d D . P A 4
H22B H 0.39738 0.305785 0.804809 0.069 Uiso 0.68(3) 1 calc R U P A 4
C23B C 0.3319(8) 0.3642(8) 0.7676(7) 0.060(4) Uani 0.68(3) 1 d D . P A 4
H23B H 0.31398 0.372458 0.819401 0.072 Uiso 0.68(3) 1 calc R U P A 4
C24B C 0.3171(6) 0.3873(6) 0.6834(7) 0.047(3) Uani 0.68(3) 1 d D . P A 4
H24B H 0.288638 0.414979 0.669911 0.056 Uiso 0.68(3) 1 calc R U P A 4
N15B N 0.3505(13) 0.3631(8) 0.6248(8) 0.037(3) Uani 0.68(3) 1 d D . P A 4
N16B N 0.3894(7) 0.3277(5) 0.6727(7) 0.047(2) Uani 0.68(3) 1 d D . P A 4
H16D H 0.417365 0.308276 0.65116 0.056 Uiso 0.68(3) 1 calc R U P A 4
C1 C 0.4965(3) 0.0134(2) 0.3835(4) 0.0598(15) Uani 1 1 d . . . . .
H1 H 0.491618 -0.019755 0.358746 0.072 Uiso 1 1 calc R U . . .
C2 C 0.4493(3) 0.0485(2) 0.3877(5) 0.0690(18) Uani 1 1 d . . . . .
H2 H 0.405328 0.044574 0.366987 0.083 Uiso 1 1 calc R U . . .
C3 C 0.4796(3) 0.0917(2) 0.4295(4) 0.0577(15) Uani 1 1 d . . . . .
H3 H 0.458492 0.122396 0.44145 0.069 Uiso 1 1 calc R U . . .
C4 C 0.6004(3) 0.1972(2) 0.2449(4) 0.0546(14) Uani 1 1 d D . . . .
H4 H 0.581978 0.221642 0.203375 0.066 Uiso 1 1 calc R U . . .
C5 C 0.6417(3) 0.1588(2) 0.2296(3) 0.0543(14) Uani 1 1 d D . . . .
H5 H 0.657787 0.151682 0.176031 0.065 Uiso 1 1 calc R U . . .
C6 C 0.6554(3) 0.1320(2) 0.3103(3) 0.0492(13) Uani 1 1 d D . . . .
H6 H 0.682495 0.103142 0.319458 0.059 Uiso 1 1 calc R U . . .
C7 C 0.7958(3) 0.1966(3) 0.5908(5) 0.078(2) Uani 1 1 d . . . . .
H7 H 0.84089 0.19481 0.598905 0.094 Uiso 1 1 calc R U . . .
C8 C 0.7604(3) 0.2348(3) 0.6189(4) 0.0696(18) Uani 1 1 d . . . . .
H8 H 0.775467 0.264473 0.650491 0.083 Uiso 1 1 calc R U . . .
C9 C 0.6956(3) 0.2210(2) 0.5910(4) 0.0575(15) Uani 1 1 d . . . . .
H9 H 0.659609 0.240936 0.6001 0.069 Uiso 1 1 calc R U . . .
C10 C 0.6359(3) 0.0652(2) 0.7534(4) 0.0552(15) Uani 1 1 d . . . . .
H10 H 0.655921 0.041001 0.794112 0.066 Uiso 1 1 calc R U . . .
C11 C 0.5924(3) 0.1016(2) 0.7702(4) 0.0582(15) Uani 1 1 d . . . . .
H11 H 0.5764 0.107556 0.824263 0.07 Uiso 1 1 calc R U . . .
C12 C 0.5763(3) 0.1284(2) 0.6898(4) 0.0480(12) Uani 1 1 d . . . . .
H12 H 0.547279 0.156032 0.681466 0.058 Uiso 1 1 calc R U . . .
C13 C 0.2483(3) 0.2621(2) 0.3836(4) 0.0601(16) Uani 1 1 d . . . . .
H13 H 0.243972 0.228437 0.360596 0.072 Uiso 1 1 calc R U . . .
C14 C 0.2009(3) 0.2973(2) 0.3835(5) 0.0664(17) Uani 1 1 d . . . . .
H14 H 0.157338 0.293177 0.360567 0.08 Uiso 1 1 calc R U . . .
C15 C 0.2301(3) 0.3412(2) 0.4246(4) 0.0555(14) Uani 1 1 d . . . . .
H15 H 0.208523 0.372116 0.43387 0.067 Uiso 1 1 calc R U . . .
C19 C 0.5397(4) 0.4502(3) 0.6099(6) 0.097(3) Uani 1 1 d . . . . .
H19 H 0.584089 0.448763 0.62891 0.117 Uiso 1 1 calc R U . . .
C20 C 0.5007(4) 0.4900(3) 0.6196(5) 0.081(2) Uani 1 1 d . . . . .
H20 H 0.512235 0.521507 0.647711 0.098 Uiso 1 1 calc R U . . .
C21 C 0.4400(3) 0.4756(2) 0.5800(4) 0.0543(14) Uani 1 1 d . . . . .
H21 H 0.403321 0.49668 0.575515 0.065 Uiso 1 1 calc R U . . .
N1 N 0.54245(19) 0.08367(14) 0.4500(3) 0.0370(9) Uani 1 1 d . . . . .
N2 N 0.5521(2) 0.03488(16) 0.4214(3) 0.0461(10) Uani 1 1 d . . . . .
H2A H 0.589167 0.019512 0.426859 0.055 Uiso 1 1 calc R U . . .
N3 N 0.62389(19) 0.15373(14) 0.3727(3) 0.0379(9) Uani 1 1 d D . . . .
N4 N 0.5907(2) 0.19384(16) 0.3305(3) 0.0450(10) Uani 1 1 d D . . . .
H4A H 0.566263 0.214671 0.355907 0.054 Uiso 1 1 calc R U . . .
N5 N 0.69342(19) 0.17536(15) 0.5496(3) 0.0389(9) Uani 1 1 d . . . . .
N6 N 0.7553(2) 0.16100(18) 0.5485(4) 0.0659(14) Uani 1 1 d . . . . .
H6A H 0.767444 0.132939 0.524218 0.079 Uiso 1 1 calc R U . . .
N7 N 0.60851(19) 0.10873(15) 0.6266(3) 0.0376(9) Uani 1 1 d . . . . .
N8 N 0.6450(2) 0.07023(16) 0.6673(3) 0.0453(10) Uani 1 1 d . . . . .
H8A H 0.671041 0.051189 0.641297 0.054 Uiso 1 1 calc R U . . .
N9 N 0.29293(19) 0.33320(15) 0.4490(3) 0.0390(9) Uani 1 1 d . . . . .
N10 N 0.3034(2) 0.28413(16) 0.4228(3) 0.0486(11) Uani 1 1 d . . . . .
H10A H 0.340575 0.268879 0.430317 0.058 Uiso 1 1 calc R U . . .
N13 N 0.44139(19) 0.42725(15) 0.5492(3) 0.0397(9) Uani 1 1 d . . . . .
N14 N 0.5029(2) 0.4121(2) 0.5672(4) 0.0778(17) Uani 1 1 d . . . . .
H14A H 0.517248 0.382128 0.553515 0.093 Uiso 1 1 calc R U . . .
O1 O 0.54703(17) 0.19817(13) 0.5127(2) 0.0486(9) Uani 1 1 d . . . . .
O2 O 0.4779(2) 0.24596(17) 0.6274(3) 0.0750(14) Uani 1 1 d . . . . .
O3 O 0.29828(18) 0.45037(13) 0.4904(3) 0.0523(9) Uani 1 1 d . . . . .
O4 O 0.24839(18) 0.51765(14) 0.3637(2) 0.0574(13) Uani 0.59(5) 1 d . . P . .
O5 O 0.31247(17) 0.55483(13) 0.5146(3) 0.0661(14) Uani 0.41(5) 1 d . . P . .
F1 F 0.41822(15) 0.21637(12) 0.4659(2) 0.0588(8) Uani 1 1 d . . . . .
F2 F 0.50412(16) 0.26978(12) 0.3899(2) 0.0582(8) Uani 1 1 d . . . . .
F3 F 0.56101(17) 0.30201(13) 0.5451(3) 0.0772(11) Uani 1 1 d . . . . .
F4 F 0.24839(18) 0.51765(14) 0.3637(2) 0.0574(13) Uani 0.41(5) 1 d . . P . .
F5 F 0.31247(17) 0.55483(13) 0.5146(3) 0.0661(14) Uani 0.59(5) 1 d . . P . .
F6 F 0.43617(15) 0.31406(11) 0.5014(2) 0.0557(8) Uani 1 1 d . . . . .
F7 F 0.16875(15) 0.46761(12) 0.4559(2) 0.0587(8) Uani 1 1 d . . . . .
F8 F 0.23531(18) 0.50099(13) 0.6072(2) 0.0711(10) Uani 1 1 d . . . . .
F9 F 0.18728(14) 0.56572(11) 0.4851(2) 0.0507(8) Uani 1 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 0 '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 0.006 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.849 6.8722 '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
N7 Cu1 N3 178.78(16) . .
N7 Cu1 N1 91.50(16) . .
N3 Cu1 N1 88.44(16) . .
N7 Cu1 N5 88.16(16) . .
N3 Cu1 N5 91.81(16) . .
N1 Cu1 N5 175.59(15) . .
N7 Cu1 O1 90.96(15) . .
N3 Cu1 O1 90.25(14) . .
N1 Cu1 O1 92.39(14) . .
N5 Cu1 O1 92.01(15) . .
N7 Cu1 F9 90.15(14) . 3_545
N3 Cu1 F9 88.64(13) . 3_545
N1 Cu1 F9 88.70(13) . 3_545
N5 Cu1 F9 86.90(14) . 3_545
O1 Cu1 F9 178.42(13) . 3_545
N15A Cu2 N9 95(2) . .
N11 Cu2 N9 88.0(12) . .
N9 Cu2 N11B 88.0(9) . .
N15A Cu2 N13 85(2) . .
N11 Cu2 N13 93.1(12) . .
N9 Cu2 N13 176.30(16) . .
N11B Cu2 N13 92.5(9) . .
N9 Cu2 N15B 89.7(9) . .
N13 Cu2 N15B 89.3(9) . .
N15A Cu2 O3 87.3(7) . .
N11 Cu2 O3 85.2(5) . .
N9 Cu2 O3 92.32(14) . .
N11B Cu2 O3 94.2(4) . .
N13 Cu2 O3 91.29(15) . .
N15B Cu2 O3 93.8(3) . .
N15A Cu2 F6 94.8(7) . .
N11 Cu2 F6 92.7(5) . .
N9 Cu2 F6 88.74(13) . .
N11B Cu2 F6 83.7(4) . .
N13 Cu2 F6 87.68(14) . .
N15B Cu2 F6 88.3(3) . .
O3 Cu2 F6 177.62(14) . .
O2 W1 O1 100.88(18) . .
O2 W1 F3 94.7(2) . .
O1 W1 F3 96.29(16) . .
O2 W1 F1 95.2(2) . .
O1 W1 F1 96.12(15) . .
F3 W1 F1 162.40(15) . .
O2 W1 F2 168.89(16) . .
O1 W1 F2 90.20(15) . .
F3 W1 F2 83.38(16) . .
F1 W1 F2 84.14(14) . .
O2 W1 F6 89.04(16) . .
O1 W1 F6 170.05(15) . .
F3 W1 F6 83.41(14) . .
F1 W1 F6 82.22(13) . .
F2 W1 F6 79.88(13) . .
O3 W2 O4 97.36(17) . .
O3 W2 O5 97.05(17) . .
O4 W2 O5 91.59(18) . .
O3 W2 F7 96.28(16) . .
O4 W2 F7 90.22(16) . .
O5 W2 F7 166.19(14) . .
O3 W2 F8 92.87(16) . .
O4 W2 F8 169.73(14) . .
O5 W2 F8 88.12(17) . .
F7 W2 F8 87.67(16) . .
O3 W2 F9 174.62(16) . .
O4 W2 F9 87.93(14) . .
O5 W2 F9 83.72(14) . .
F7 W2 F9 82.67(13) . .
F8 W2 F9 81.83(13) . .
C17A C16A N12A 104.9(12) . .
C17A C16A H16A 127.6 . .
N12A C16A H16A 127.6 . .
C16A C17A C18A 109.4(12) . .
C16A C17A H17A 125.3 . .
C18A C17A H17A 125.3 . .
N11 C18A C17A 109.0(11) . .
N11 C18A H18A 125.5 . .
C17A C18A H18A 125.5 . .
C18A N11 N12A 107.0(11) . .
C18A N11 Cu2 123.7(11) . .
N12A N11 Cu2 129.1(12) . .
N11 N12A C16A 109.7(11) . .
N11 N12A H12A 125.1 . .
C16A N12A H12A 125.1 . .
N12B C16B C17B 106.9(9) . .
N12B C16B H16B 126.6 . .
C17B C16B H16B 126.6 . .
C16B C17B C18B 107.8(9) . .
C16B C17B H17B 126.1 . .
C18B C17B H17B 126.1 . .
N11B C18B C17B 108.2(9) . .
N11B C18B H18B 125.9 . .
C17B C18B H18B 125.9 . .
C18B N11B N12B 107.0(9) . .
C18B N11B Cu2 128.5(9) . .
N12B N11B Cu2 123.0(9) . .
C16B N12B N11B 110.1(9) . .
C16B N12B H12B 124.9 . .
N11B N12B H12B 124.9 . .
C23A C22A N16A 105.9(13) . .
C23A C22A H22A 127.1 . .
N16A C22A H22A 127.1 . .
C22A C23A C24A 108.4(13) . .
C22A C23A H23A 125.8 . .
C24A C23A H23A 125.8 . .
N15A C24A C23A 109.3(13) . .
N15A C24A H24A 125.3 . .
C23A C24A H24A 125.3 . .
C24A N15A N16A 105.9(13) . .
C24A N15A Cu2 122.9(16) . .
N16A N15A Cu2 131.2(16) . .
C22A N16A N15A 110.3(13) . .
C22A N16A H16C 124.9 . .
N15A N16A H16C 124.9 . .
N16B C22B C23B 107.4(8) . .
N16B C22B H22B 126.3 . .
C23B C22B H22B 126.3 . .
C22B C23B C24B 106.6(8) . .
C22B C23B H23B 126.7 . .
C24B C23B H23B 126.7 . .
N15B C24B C23B 109.2(8) . .
N15B C24B H24B 125.4 . .
C23B C24B H24B 125.4 . .
C24B N15B N16B 106.5(8) . .
C24B N15B Cu2 131.3(8) . .
N16B N15B Cu2 120.4(9) . .
C22B N16B N15B 110.1(7) . .
C22B N16B H16D 124.9 . .
N15B N16B H16D 124.9 . .
N2 C1 C2 107.5(5) . .
N2 C1 H1 126.2 . .
C2 C1 H1 126.2 . .
C1 C2 C3 105.4(5) . .
C1 C2 H2 127.3 . .
C3 C2 H2 127.3 . .
N1 C3 C2 111.0(5) . .
N1 C3 H3 124.5 . .
C2 C3 H3 124.5 . .
N4 C4 C5 107.3(5) . .
N4 C4 H4 126.3 . .
C5 C4 H4 126.3 . .
C4 C5 C6 106.0(5) . .
C4 C5 H5 127 . .
C6 C5 H5 127 . .
N3 C6 C5 110.1(5) . .
N3 C6 H6 125 . .
C5 C6 H6 125 . .
C8 C7 N6 108.3(6) . .
C8 C7 H7 125.8 . .
N6 C7 H7 125.8 . .
C7 C8 C9 105.6(5) . .
C7 C8 H8 127.2 . .
C9 C8 H8 127.2 . .
N5 C9 C8 109.6(5) . .
N5 C9 H9 125.2 . .
C8 C9 H9 125.2 . .
N8 C10 C11 107.3(5) . .
N8 C10 H10 126.3 . .
C11 C10 H10 126.3 . .
C10 C11 C12 105.7(5) . .
C10 C11 H11 127.2 . .
C12 C11 H11 127.2 . .
N7 C12 C11 110.3(5) . .
N7 C12 H12 124.8 . .
C11 C12 H12 124.8 . .
C14 C13 N10 107.6(5) . .
C14 C13 H13 126.2 . .
N10 C13 H13 126.2 . .
C13 C14 C15 105.6(5) . .
C13 C14 H14 127.2 . .
C15 C14 H14 127.2 . .
N9 C15 C14 110.8(5) . .
N9 C15 H15 124.6 . .
C14 C15 H15 124.6 . .
C20 C19 N14 107.1(6) . .
C20 C19 H19 126.4 . .
N14 C19 H19 126.4 . .
C19 C20 C21 106.6(6) . .
C19 C20 H20 126.7 . .
C21 C20 H20 126.7 . .
N13 C21 C20 110.0(6) . .
N13 C21 H21 125 . .
C20 C21 H21 125 . .
C3 N1 N2 104.8(4) . .
C3 N1 Cu1 131.5(3) . .
N2 N1 Cu1 123.4(3) . .
C1 N2 N1 111.3(4) . .
C1 N2 H2A 124.4 . .
N1 N2 H2A 124.4 . .
C6 N3 N4 104.9(4) . .
C6 N3 Cu1 131.3(3) . .
N4 N3 Cu1 123.6(3) . .
C4 N4 N3 111.8(4) . .
C4 N4 H4A 124.1 . .
N3 N4 H4A 124.1 . .
C9 N5 N6 106.0(4) . .
C9 N5 Cu1 129.6(4) . .
N6 N5 Cu1 124.4(3) . .
N5 N6 C7 110.4(5) . .
N5 N6 H6A 124.8 . .
C7 N6 H6A 124.8 . .
C12 N7 N8 105.1(4) . .
C12 N7 Cu1 131.9(4) . .
N8 N7 Cu1 122.6(3) . .
C10 N8 N7 111.6(4) . .
C10 N8 H8A 124.2 . .
N7 N8 H8A 124.2 . .
C15 N9 N10 104.8(4) . .
C15 N9 Cu2 131.4(4) . .
N10 N9 Cu2 123.2(3) . .
C13 N10 N9 111.2(4) . .
C13 N10 H10A 124.4 . .
N9 N10 H10A 124.4 . .
C21 N13 N14 105.5(5) . .
C21 N13 Cu2 127.9(4) . .
N14 N13 Cu2 126.3(3) . .
N13 N14 C19 110.7(6) . .
N13 N14 H14A 124.6 . .
C19 N14 H14A 124.6 . .
W1 O1 Cu1 177.2(2) . .
W2 O3 Cu2 178.2(2) . .
W1 F6 Cu2 173.20(18) . .
W2 F9 Cu1 174.63(17) . 3_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N7 2.017(4) .
Cu1 N3 2.022(4) .
Cu1 N1 2.024(4) .
Cu1 N5 2.026(4) .
Cu1 O1 2.243(3) .
Cu1 F9 2.288(3) 3_545
Cu2 N15A 1.999(19) .
Cu2 N11 2.021(15) .
Cu2 N9 2.022(4) .
Cu2 N11B 2.023(11) .
Cu2 N13 2.027(4) .
Cu2 N15B 2.030(9) .
Cu2 O3 2.229(3) .
Cu2 F6 2.283(3) .
W1 O2 1.731(4) .
W1 O1 1.746(3) .
W1 F3 1.899(3) .
W1 F1 1.902(3) .
W1 F2 2.017(3) .
W1 F6 2.019(3) .
W2 O3 1.744(3) .
W2 O4 1.818(3) .
W2 O5 1.879(3) .
W2 F7 1.891(3) .
W2 F8 1.925(3) .
W2 F9 2.007(3) .
C16A C17A 1.352(14) .
C16A N12A 1.382(14) .
C16A H16A 0.93 .
C17A C18A 1.357(13) .
C17A H17A 0.93 .
C18A N11 1.330(12) .
C18A H18A 0.93 .
N11 N12A 1.356(12) .
N12A H12A 0.86 .
C16B N12B 1.356(11) .
C16B C17B 1.362(13) .
C16B H16B 0.93 .
C17B C18B 1.396(13) .
C17B H17B 0.93 .
C18B N11B 1.347(10) .
C18B H18B 0.93 .
N11B N12B 1.369(10) .
N12B H12B 0.86 .
C22A C23A 1.356(15) .
C22A N16A 1.363(15) .
C22A H22A 0.93 .
C23A C24A 1.365(14) .
C23A H23A 0.93 .
C24A N15A 1.342(14) .
C24A H24A 0.93 .
N15A N16A 1.363(14) .
N16A H16C 0.86 .
C22B N16B 1.356(10) .
C22B C23B 1.359(12) .
C22B H22B 0.93 .
C23B C24B 1.395(11) .
C23B H23B 0.93 .
C24B N15B 1.341(9) .
C24B H24B 0.93 .
N15B N16B 1.358(10) .
N16B H16D 0.86 .
C1 N2 1.336(7) .
C1 C2 1.339(8) .
C1 H1 0.93 .
C2 C3 1.386(8) .
C2 H2 0.93 .
C3 N1 1.317(6) .
C3 H3 0.93 .
C4 N4 1.330(6) .
C4 C5 1.347(7) .
C4 H4 0.93 .
C5 C6 1.391(7) .
C5 H5 0.93 .
C6 N3 1.333(6) .
C6 H6 0.93 .
C7 C8 1.327(9) .
C7 N6 1.343(7) .
C7 H7 0.93 .
C8 C9 1.402(8) .
C8 H8 0.93 .
C9 N5 1.325(6) .
C9 H9 0.93 .
C10 N8 1.338(7) .
C10 C11 1.346(8) .
C10 H10 0.93 .
C11 C12 1.392(8) .
C11 H11 0.93 .
C12 N7 1.330(6) .
C12 H12 0.93 .
C13 C14 1.337(8) .
C13 N10 1.341(7) .
C13 H13 0.93 .
C14 C15 1.387(8) .
C14 H14 0.93 .
C15 N9 1.324(6) .
C15 H15 0.93 .
C19 C20 1.322(10) .
C19 N14 1.350(9) .
C19 H19 0.93 .
C20 C21 1.371(9) .
C20 H20 0.93 .
C21 N13 1.326(6) .
C21 H21 0.93 .
N1 N2 1.347(5) .
N2 H2A 0.86 .
N3 N4 1.350(5) .
N4 H4A 0.86 .
N5 N6 1.340(6) .
N6 H6A 0.86 .
N7 N8 1.343(5) .
N8 H8A 0.86 .
N9 N10 1.345(5) .
N10 H10A 0.86 .
N13 N14 1.328(6) .
N14 H14A 0.86 .
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
_geom_hbond_publ_flag
N12B^b H12B^b F2 0.86 2.02 2.855(14) 164.9 . yes
N12B^b H12B^b F6 0.86 2.23 2.762(13) 119.8 . yes
N16B^d H16D^d O2 0.86 2.09 2.927(13) 163.1 . yes
N16B^d H16D^d F6 0.86 2.34 2.890(11) 122.1 . yes
N2 H2A F7 0.86 2.12 2.965(5) 166.2 3_545 yes
N2 H2A F9 0.86 2.42 2.954(5) 120.7 3_545 yes
N4 H4A O1 0.86 2.48 2.997(6) 119.6 . yes
N4 H4A F2 0.86 2.02 2.872(5) 168.2 . yes
N6 H6A O5 0.86 2.22 3.042(6) 158.6 3_545 yes
N6 H6A F9 0.86 2.42 2.921(6) 118.1 3_545 yes
N8 H8A F8 0.86 1.97 2.818(5) 167.8 3_545 yes
N8 H8A F9 0.86 2.44 2.985(5) 121.6 3_545 yes
N10 H10A F1 0.86 2.12 2.954(5) 164.7 . yes
N10 H10A F6 0.86 2.42 2.955(5) 120.6 . yes
N14 H14A F3 0.86 2.26 3.108(6) 169.4 . yes
N14 H14A F6 0.86 2.48 2.978(6) 117.5 . yes
