#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:46:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179863 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/59/7015936.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_7015936
loop_
_publ_author_name
'Sokolov, Maxim N.'
'Mihailov, Maxim A.'
'Peresypkina, Eugenia V.'
'Brylev, Konstantin A.'
'Kitamura, Noboru'
'Fedin, Vladimir P.'
_publ_section_title
;
 Highly luminescent complexes [Mo(6)X(8)(n-C(3)F(7)COO)(6)](2-) (X =
 Br, I).
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6375
_journal_page_last               6377
_journal_paper_doi               10.1039/c1dt10376h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C24 Cl8 F42 W6 O12, 2(C16 H36 N)'
_chemical_formula_structural     '(Bu4 N)2 [W6 Cl8 (C3 F7 C O O)6]'
_chemical_formula_sum            'C56 H72 Cl8 F42 N2 O12 W6'
_chemical_formula_weight         3149.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.2960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.4215(3)
_cell_length_b                   17.9360(6)
_cell_length_c                   20.1925(6)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      30.2266
_cell_measurement_theta_min      2.1715
_cell_volume                     4378.1(2)
_computing_cell_refinement       'Apex2 V.1.27 (Bruker, 2005)'
_computing_data_collection       'Apex2 V.1.27 (Bruker, 2005)'
_computing_data_reduction        'Apex2 V.1.27 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL V6.22 (Bruker, 2000-2005)'
_computing_publication_material  'local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_device_type  'Bruker X8Apex CCD detector'
_diffrn_measurement_method       'combined omega- and phi-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  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0692
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            47086
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.02
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.237
_exptl_absorpt_correction_T_max  0.662
_exptl_absorpt_correction_T_min  0.488
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'based on intensities (SADABS, Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.960
_refine_diff_density_min         -1.472
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         12741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0470
_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)+(0.0123P)²+10.4412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0637
_reflns_number_gt                9872
_reflns_number_total             12741
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10376h.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

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_sg_symbol_H-M      P2(1)/n
_cod_database_code               7015936
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.358958(16) 0.531617(13) 0.499807(10) 0.00850(5) Uani 1 1 d . . .
W2 W 0.530590(16) 0.491695(12) 0.593293(10) 0.00852(5) Uani 1 1 d . . .
W3 W 0.549006(16) 0.597439(12) 0.508377(10) 0.00866(5) Uani 1 1 d . . .
Cl1 Cl 0.38388(10) 0.63240(8) 0.41871(6) 0.0133(3) Uani 1 1 d . . .
Cl2 Cl 0.71237(10) 0.55518(8) 0.59760(6) 0.0127(3) Uani 1 1 d . . .
Cl3 Cl 0.44018(10) 0.61558(8) 0.59694(6) 0.0122(3) Uani 1 1 d . . .
Cl4 Cl 0.65162(10) 0.57106(8) 0.41893(6) 0.0125(3) Uani 1 1 d . . .
O11 O 0.1949(3) 0.5672(2) 0.49098(17) 0.0120(8) Uani 1 1 d . . .
O12 O 0.1814(3) 0.5694(2) 0.60032(18) 0.0192(9) Uani 1 1 d . . .
O21 O 0.5806(3) 0.4876(2) 0.70015(17) 0.0137(8) Uani 1 1 d . . .
O22 O 0.4244(3) 0.5099(3) 0.73518(19) 0.0274(11) Uani 1 1 d . . .
O31 O 0.6056(3) 0.7073(2) 0.52690(17) 0.0133(8) Uani 1 1 d . . .
O32 O 0.6144(3) 0.7645(2) 0.42921(18) 0.0200(9) Uani 1 1 d . . .
C11 C 0.1459(4) 0.5772(3) 0.5397(3) 0.0112(11) Uani 1 1 d . . .
C12 C 0.0267(4) 0.6060(3) 0.5142(2) 0.0111(11) Uani 1 1 d . . .
C13 C 0.0244(4) 0.6897(3) 0.4964(3) 0.0160(12) Uani 1 1 d . . .
C14 C -0.0896(5) 0.7277(4) 0.4794(3) 0.0257(14) Uani 1 1 d . . .
C21 C 0.5238(4) 0.5046(3) 0.7437(3) 0.0164(12) Uani 1 1 d . . .
C22 C 0.5989(4) 0.5232(4) 0.8144(3) 0.0183(13) Uani 1 1 d . . .
C23 C 0.6762(5) 0.5888(3) 0.8119(3) 0.0194(13) Uani 1 1 d . . .
C24 C 0.7230(5) 0.6284(4) 0.8788(3) 0.0298(16) Uani 1 1 d . . .
C31 C 0.6221(4) 0.7618(3) 0.4896(3) 0.0138(12) Uani 1 1 d . . .
C32 C 0.6538(4) 0.8333(3) 0.5328(3) 0.0133(11) Uani 1 1 d . . .
C33 C 0.5546(5) 0.8822(3) 0.5391(3) 0.0205(13) Uani 1 1 d . . .
C34 C 0.4614(5) 0.8429(4) 0.5625(3) 0.0228(14) Uani 1 1 d . . .
F11 F -0.0328(2) 0.59569(19) 0.56145(15) 0.0198(7) Uani 1 1 d . . .
F12 F -0.0269(2) 0.56914(18) 0.45723(14) 0.0165(7) Uani 1 1 d . . .
F13 F 0.0856(3) 0.7252(2) 0.5513(2) 0.0463(11) Uani 1 1 d . . .
F14 F 0.0701(3) 0.7009(2) 0.44397(19) 0.0343(10) Uani 1 1 d . . .
F15 F -0.1538(3) 0.6945(2) 0.4268(2) 0.0475(12) Uani 1 1 d . . .
F16 F -0.1371(4) 0.7255(3) 0.5310(2) 0.0708(17) Uani 1 1 d . . .
F17 F -0.0788(3) 0.7981(2) 0.46268(18) 0.0336(9) Uani 1 1 d . . .
F21 F 0.5352(3) 0.5418(2) 0.85788(16) 0.0378(11) Uani 1 1 d . . .
F22 F 0.6589(3) 0.4628(2) 0.83957(16) 0.0348(9) Uani 1 1 d . . .
F23 F 0.7633(3) 0.5653(2) 0.78805(17) 0.0352(10) Uani 1 1 d . . .
F24 F 0.6222(3) 0.6418(2) 0.76736(17) 0.0352(9) Uani 1 1 d . . .
F25 F 0.6460(3) 0.6677(3) 0.8989(2) 0.0536(13) Uani 1 1 d . . .
F26 F 0.8033(3) 0.6745(3) 0.87232(18) 0.0494(12) Uani 1 1 d . . .
F27 F 0.7648(3) 0.5785(2) 0.92631(17) 0.0380(10) Uani 1 1 d . . .
F31 F 0.7103(2) 0.81712(18) 0.59684(15) 0.0202(7) Uani 1 1 d . . .
F32 F 0.7209(3) 0.87676(19) 0.50498(16) 0.0239(8) Uani 1 1 d . . .
F33 F 0.5901(3) 0.9385(2) 0.58259(18) 0.0350(9) Uani 1 1 d . . .
F34 F 0.5110(3) 0.9120(2) 0.47680(17) 0.0297(9) Uani 1 1 d . . .
F35 F 0.3877(3) 0.8930(2) 0.57331(19) 0.0394(10) Uani 1 1 d . . .
F36 F 0.4983(3) 0.8062(2) 0.62018(16) 0.0310(9) Uani 1 1 d . . .
F37 F 0.4076(2) 0.7952(2) 0.51601(16) 0.0249(8) Uani 1 1 d . . .
N1 N 0.1280(3) 0.5828(3) 0.7792(2) 0.0118(10) Uani 1 1 d . . .
C41 C 0.0837(4) 0.5189(3) 0.7309(3) 0.0156(12) Uani 1 1 d . . .
H41A H 0.0560 0.5396 0.6847 0.019 Uiso 1 1 calc R . .
H41B H 0.1459 0.4850 0.7291 0.019 Uiso 1 1 calc R . .
C42 C -0.0076(4) 0.4736(3) 0.7494(3) 0.0168(12) Uani 1 1 d . . .
H42A H -0.0695 0.5069 0.7532 0.020 Uiso 1 1 calc R . .
H42B H 0.0204 0.4492 0.7940 0.020 Uiso 1 1 calc R . .
C43 C -0.0492(4) 0.4143(3) 0.6950(3) 0.0192(13) Uani 1 1 d . . .
H43A H -0.0801 0.4392 0.6510 0.023 Uiso 1 1 calc R . .
H43B H 0.0140 0.3832 0.6895 0.023 Uiso 1 1 calc R . .
C44 C -0.1371(5) 0.3644(4) 0.7129(3) 0.0330(17) Uani 1 1 d . . .
H44A H -0.1588 0.3261 0.6777 0.049 Uiso 1 1 calc R . .
H44B H -0.2018 0.3944 0.7156 0.049 Uiso 1 1 calc R . .
H44C H -0.1075 0.3404 0.7569 0.049 Uiso 1 1 calc R . .
C51 C 0.2177(4) 0.6214(3) 0.7509(3) 0.0153(12) Uani 1 1 d . . .
H51A H 0.2661 0.5827 0.7382 0.018 Uiso 1 1 calc R . .
H51B H 0.1817 0.6483 0.7088 0.018 Uiso 1 1 calc R . .
C52 C 0.2893(4) 0.6761(3) 0.7988(3) 0.0206(13) Uani 1 1 d . . .
H52A H 0.3396 0.6484 0.8358 0.025 Uiso 1 1 calc R . .
H52B H 0.2418 0.7086 0.8196 0.025 Uiso 1 1 calc R . .
C53 C 0.3580(5) 0.7242(3) 0.7607(3) 0.0222(14) Uani 1 1 d . . .
H53A H 0.4187 0.7484 0.7943 0.027 Uiso 1 1 calc R . .
H53B H 0.3918 0.6916 0.7316 0.027 Uiso 1 1 calc R . .
C54 C 0.2899(6) 0.7838(4) 0.7170(4) 0.044(2) Uani 1 1 d . . .
H54A H 0.3385 0.8152 0.6968 0.067 Uiso 1 1 calc R . .
H54B H 0.2528 0.8146 0.7451 0.067 Uiso 1 1 calc R . .
H54C H 0.2344 0.7602 0.6807 0.067 Uiso 1 1 calc R . .
C61 C 0.1749(4) 0.5551(3) 0.8510(2) 0.0121(11) Uani 1 1 d . . .
H61A H 0.2057 0.5982 0.8798 0.014 Uiso 1 1 calc R . .
H61B H 0.1135 0.5345 0.8691 0.014 Uiso 1 1 calc R . .
C62 C 0.2640(4) 0.4963(3) 0.8574(2) 0.0122(11) Uani 1 1 d . . .
H62A H 0.3164 0.5103 0.8293 0.015 Uiso 1 1 calc R . .
H62B H 0.2301 0.4478 0.8407 0.015 Uiso 1 1 calc R . .
C63 C 0.3260(4) 0.4889(3) 0.9320(3) 0.0183(13) Uani 1 1 d . . .
H63A H 0.3719 0.5340 0.9455 0.022 Uiso 1 1 calc R . .
H63B H 0.2719 0.4859 0.9610 0.022 Uiso 1 1 calc R . .
C64 C 0.3998(5) 0.4204(4) 0.9439(3) 0.0284(15) Uani 1 1 d . . .
H64A H 0.4391 0.4182 0.9918 0.043 Uiso 1 1 calc R . .
H64B H 0.4536 0.4232 0.9152 0.043 Uiso 1 1 calc R . .
H64C H 0.3544 0.3756 0.9322 0.043 Uiso 1 1 calc R . .
C71 C 0.0369(4) 0.6381(3) 0.7834(2) 0.0148(12) Uani 1 1 d . . .
H71A H 0.0711 0.6818 0.8102 0.018 Uiso 1 1 calc R . .
H71B H -0.0133 0.6144 0.8088 0.018 Uiso 1 1 calc R . .
C72 C -0.0325(5) 0.6660(4) 0.7151(3) 0.0224(14) Uani 1 1 d . . .
H72A H 0.0169 0.6831 0.6862 0.027 Uiso 1 1 calc R . .
H72B H -0.0785 0.6247 0.6913 0.027 Uiso 1 1 calc R . .
C73 C -0.1070(5) 0.7301(4) 0.7265(3) 0.0268(15) Uani 1 1 d . . .
H73A H -0.1626 0.7393 0.6835 0.032 Uiso 1 1 calc R . .
H73B H -0.1474 0.7147 0.7612 0.032 Uiso 1 1 calc R . .
C74 C -0.0467(6) 0.8019(4) 0.7492(4) 0.045(2) Uani 1 1 d . . .
H74A H -0.1004 0.8412 0.7518 0.067 Uiso 1 1 calc R . .
H74B H -0.0033 0.8164 0.7164 0.067 Uiso 1 1 calc R . .
H74C H 0.0029 0.7948 0.7941 0.067 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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 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
_geom_angle_publ_flag
O11 W1 Cl4 94.78(10) . 3_666 ?
O11 W1 Cl3 95.29(10) . . ?
Cl4 W1 Cl3 90.08(4) 3_666 . ?
O11 W1 Cl2 87.78(10) . 3_666 ?
Cl4 W1 Cl2 89.71(4) 3_666 3_666 ?
Cl3 W1 Cl2 176.93(4) . 3_666 ?
O11 W1 Cl1 89.35(10) . . ?
Cl4 W1 Cl1 175.87(4) 3_666 . ?
Cl3 W1 Cl1 89.42(4) . . ?
Cl2 W1 Cl1 90.56(4) 3_666 . ?
O11 W1 W2 139.56(9) . . ?
Cl4 W1 W2 58.47(3) 3_666 . ?
Cl3 W1 W2 58.66(3) . . ?
Cl2 W1 W2 118.78(3) 3_666 . ?
Cl1 W1 W2 117.96(3) . . ?
O11 W1 W2 130.45(9) . 3_666 ?
Cl4 W1 W2 118.26(3) 3_666 3_666 ?
Cl3 W1 W2 118.67(3) . 3_666 ?
Cl2 W1 W2 58.88(3) 3_666 3_666 ?
Cl1 W1 W2 58.61(3) . 3_666 ?
W2 W1 W2 89.985(9) . 3_666 ?
O11 W1 W3 134.05(11) . 3_666 ?
Cl4 W1 W3 58.32(3) 3_666 3_666 ?
Cl3 W1 W3 118.85(3) . 3_666 ?
Cl2 W1 W3 58.59(3) 3_666 3_666 ?
Cl1 W1 W3 118.55(3) . 3_666 ?
W2 W1 W3 60.194(8) . 3_666 ?
W2 W1 W3 59.959(8) 3_666 3_666 ?
O11 W1 W3 135.43(11) . . ?
Cl4 W1 W3 118.36(3) 3_666 . ?
Cl3 W1 W3 58.57(3) . . ?
Cl2 W1 W3 118.98(3) 3_666 . ?
Cl1 W1 W3 58.06(3) . . ?
W2 W1 W3 59.905(8) . . ?
W2 W1 W3 60.103(8) 3_666 . ?
W3 W1 W3 90.155(9) 3_666 . ?
O21 W2 Cl4 97.67(10) . 3_666 ?
O21 W2 Cl3 91.67(10) . . ?
Cl4 W2 Cl3 90.03(4) 3_666 . ?
O21 W2 Cl1 92.11(10) . 3_666 ?
Cl4 W2 Cl1 89.13(4) 3_666 3_666 ?
Cl3 W2 Cl1 176.20(4) . 3_666 ?
O21 W2 Cl2 85.93(10) . . ?
Cl4 W2 Cl2 176.39(4) 3_666 . ?
Cl3 W2 Cl2 90.14(4) . . ?
Cl1 W2 Cl2 90.47(4) 3_666 . ?
O21 W2 W3 130.59(10) . . ?
Cl4 W2 W3 118.69(3) 3_666 . ?
Cl3 W2 W3 58.63(3) . . ?
Cl1 W2 W3 118.75(3) 3_666 . ?
Cl2 W2 W3 58.53(3) . . ?
O21 W2 W1 138.83(9) . . ?
Cl4 W2 W1 58.52(3) 3_666 . ?
Cl3 W2 W1 58.52(3) . . ?
Cl1 W2 W1 118.02(3) 3_666 . ?
Cl2 W2 W1 118.70(3) . . ?
W3 W2 W1 60.188(8) . . ?
O21 W2 W1 130.87(9) . 3_666 ?
Cl4 W2 W1 118.30(3) 3_666 3_666 ?
Cl3 W2 W1 118.64(3) . 3_666 ?
Cl1 W2 W1 58.74(3) 3_666 3_666 ?
Cl2 W2 W1 58.61(3) . 3_666 ?
W3 W2 W1 60.026(8) . 3_666 ?
W1 W2 W1 90.015(9) . 3_666 ?
O21 W2 W3 138.96(10) . 3_666 ?
Cl4 W2 W3 58.24(3) 3_666 3_666 ?
Cl3 W2 W3 118.45(3) . 3_666 ?
Cl1 W2 W3 58.09(3) 3_666 3_666 ?
Cl2 W2 W3 118.66(3) . 3_666 ?
W3 W2 W3 90.169(9) . 3_666 ?
W1 W2 W3 59.936(8) . 3_666 ?
W1 W2 W3 60.061(8) 3_666 3_666 ?
O31 W3 Cl1 94.56(10) . . ?
O31 W3 Cl4 95.84(10) . . ?
Cl1 W3 Cl4 89.65(4) . . ?
O31 W3 Cl3 87.95(10) . . ?
Cl1 W3 Cl3 89.82(4) . . ?
Cl4 W3 Cl3 176.20(5) . . ?
O31 W3 Cl2 88.46(10) . . ?
Cl1 W3 Cl2 176.98(5) . . ?
Cl4 W3 Cl2 89.95(4) . . ?
Cl3 W3 Cl2 90.39(4) . . ?
O31 W3 W2 130.10(9) . . ?
Cl1 W3 W2 118.78(3) . . ?
Cl4 W3 W2 118.55(3) . . ?
Cl3 W3 W2 58.61(3) . . ?
Cl2 W3 W2 58.95(3) . . ?
O31 W3 W1 135.46(9) . 3_666 ?
Cl1 W3 W1 118.63(3) . 3_666 ?
Cl4 W3 W1 58.55(3) . 3_666 ?
Cl3 W3 W1 118.61(3) . 3_666 ?
Cl2 W3 W1 58.73(3) . 3_666 ?
W2 W3 W1 60.015(8) . 3_666 ?
O31 W3 W1 134.27(9) . . ?
Cl1 W3 W1 58.88(3) . . ?
Cl4 W3 W1 118.25(3) . . ?
Cl3 W3 W1 58.42(3) . . ?
Cl2 W3 W1 118.84(3) . . ?
W2 W3 W1 59.906(8) . . ?
W1 W3 W1 89.845(9) 3_666 . ?
O31 W3 W2 140.06(9) . 3_666 ?
Cl1 W3 W2 58.77(3) . 3_666 ?
Cl4 W3 W2 58.42(3) . 3_666 ?
Cl3 W3 W2 118.24(3) . 3_666 ?
Cl2 W3 W2 118.60(3) . 3_666 ?
W2 W3 W2 89.831(9) . 3_666 ?
W1 W3 W2 59.870(8) 3_666 3_666 ?
W1 W3 W2 59.835(8) . 3_666 ?
W3 Cl1 W2 63.14(3) . 3_666 ?
W3 Cl1 W1 63.06(3) . . ?
W2 Cl1 W1 62.65(3) 3_666 . ?
W3 Cl2 W1 62.67(3) . 3_666 ?
W3 Cl2 W2 62.52(3) . . ?
W1 Cl2 W2 62.51(3) 3_666 . ?
W1 Cl3 W2 62.82(3) . . ?
W1 Cl3 W3 63.01(3) . . ?
W2 Cl3 W3 62.76(3) . . ?
W3 Cl4 W2 63.33(3) . 3_666 ?
W3 Cl4 W1 63.13(3) . 3_666 ?
W2 Cl4 W1 63.01(3) 3_666 3_666 ?
C11 O11 W1 126.8(3) . . ?
C21 O21 W2 127.9(3) . . ?
C31 O31 W3 134.9(4) . . ?
O12 C11 O11 129.3(5) . . ?
O12 C11 C12 118.5(4) . . ?
O11 C11 C12 112.2(4) . . ?
F11 C12 F12 106.9(4) . . ?
F11 C12 C11 111.0(4) . . ?
F12 C12 C11 111.5(4) . . ?
F11 C12 C13 108.3(4) . . ?
F12 C12 C13 107.3(4) . . ?
C11 C12 C13 111.7(4) . . ?
F14 C13 F13 108.6(5) . . ?
F14 C13 C14 107.3(5) . . ?
F13 C13 C14 106.8(5) . . ?
F14 C13 C12 110.2(4) . . ?
F13 C13 C12 106.9(4) . . ?
C14 C13 C12 116.8(5) . . ?
F16 C14 F15 109.1(6) . . ?
F16 C14 F17 108.8(5) . . ?
F15 C14 F17 107.8(5) . . ?
F16 C14 C13 111.7(5) . . ?
F15 C14 C13 109.6(5) . . ?
F17 C14 C13 109.7(5) . . ?
O22 C21 O21 128.7(5) . . ?
O22 C21 C22 119.5(5) . . ?
O21 C21 C22 111.8(4) . . ?
F22 C22 F21 108.1(5) . . ?
F22 C22 C23 109.6(5) . . ?
F21 C22 C23 107.3(5) . . ?
F22 C22 C21 109.8(5) . . ?
F21 C22 C21 109.4(4) . . ?
C23 C22 C21 112.6(4) . . ?
F23 C23 F24 107.1(4) . . ?
F23 C23 C24 106.8(5) . . ?
F24 C23 C24 106.8(5) . . ?
F23 C23 C22 109.4(5) . . ?
F24 C23 C22 109.9(5) . . ?
C24 C23 C22 116.5(5) . . ?
F26 C24 F25 108.2(6) . . ?
F26 C24 F27 108.3(5) . . ?
F25 C24 F27 109.2(5) . . ?
F26 C24 C23 110.2(5) . . ?
F25 C24 C23 111.4(5) . . ?
F27 C24 C23 109.5(6) . . ?
O32 C31 O31 129.9(5) . . ?
O32 C31 C32 119.2(5) . . ?
O31 C31 C32 110.9(4) . . ?
F32 C32 F31 106.7(4) . . ?
F32 C32 C33 106.7(5) . . ?
F31 C32 C33 107.0(4) . . ?
F32 C32 C31 110.2(4) . . ?
F31 C32 C31 111.6(4) . . ?
C33 C32 C31 114.3(4) . . ?
F33 C33 F34 108.1(5) . . ?
F33 C33 C34 107.7(5) . . ?
F34 C33 C34 107.5(5) . . ?
F33 C33 C32 109.4(4) . . ?
F34 C33 C32 107.7(4) . . ?
C34 C33 C32 116.3(5) . . ?
F36 C34 F37 108.5(5) . . ?
F36 C34 F35 107.6(5) . . ?
F37 C34 F35 107.2(5) . . ?
F36 C34 C33 111.6(5) . . ?
F37 C34 C33 111.8(5) . . ?
F35 C34 C33 109.8(5) . . ?
C61 N1 C71 106.7(4) . . ?
C61 N1 C41 111.6(4) . . ?
C71 N1 C41 111.2(4) . . ?
C61 N1 C51 110.7(4) . . ?
C71 N1 C51 110.0(4) . . ?
C41 N1 C51 106.7(4) . . ?
C42 C41 N1 115.4(4) . . ?
C42 C41 H41A 108.4 . . ?
N1 C41 H41A 108.4 . . ?
C42 C41 H41B 108.4 . . ?
N1 C41 H41B 108.4 . . ?
H41A C41 H41B 107.5 . . ?
C41 C42 C43 110.3(4) . . ?
C41 C42 H42A 109.6 . . ?
C43 C42 H42A 109.6 . . ?
C41 C42 H42B 109.6 . . ?
C43 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
C44 C43 C42 112.5(5) . . ?
C44 C43 H43A 109.1 . . ?
C42 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
C42 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C52 C51 N1 115.1(4) . . ?
C52 C51 H51A 108.5 . . ?
N1 C51 H51A 108.5 . . ?
C52 C51 H51B 108.5 . . ?
N1 C51 H51B 108.5 . . ?
H51A C51 H51B 107.5 . . ?
C51 C52 C53 110.8(5) . . ?
C51 C52 H52A 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
C54 C53 C52 112.9(5) . . ?
C54 C53 H53A 109.0 . . ?
C52 C53 H53A 109.0 . . ?
C54 C53 H53B 109.0 . . ?
C52 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C62 C61 N1 115.0(4) . . ?
C62 C61 H61A 108.5 . . ?
N1 C61 H61A 108.5 . . ?
C62 C61 H61B 108.5 . . ?
N1 C61 H61B 108.5 . . ?
H61A C61 H61B 107.5 . . ?
C61 C62 C63 109.7(4) . . ?
C61 C62 H62A 109.7 . . ?
C63 C62 H62A 109.7 . . ?
C61 C62 H62B 109.7 . . ?
C63 C62 H62B 109.7 . . ?
H62A C62 H62B 108.2 . . ?
C64 C63 C62 111.9(5) . . ?
C64 C63 H63A 109.2 . . ?
C62 C63 H63A 109.2 . . ?
C64 C63 H63B 109.2 . . ?
C62 C63 H63B 109.2 . . ?
H63A C63 H63B 107.9 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N1 C71 C72 115.8(4) . . ?
N1 C71 H71A 108.3 . . ?
C72 C71 H71A 108.3 . . ?
N1 C71 H71B 108.3 . . ?
C72 C71 H71B 108.3 . . ?
H71A C71 H71B 107.4 . . ?
C73 C72 C71 110.3(5) . . ?
C73 C72 H72A 109.6 . . ?
C71 C72 H72A 109.6 . . ?
C73 C72 H72B 109.6 . . ?
C71 C72 H72B 109.6 . . ?
H72A C72 H72B 108.1 . . ?
C74 C73 C72 114.4(5) . . ?
C74 C73 H73A 108.7 . . ?
C72 C73 H73A 108.7 . . ?
C74 C73 H73B 108.7 . . ?
C72 C73 H73B 108.7 . . ?
H73A C73 H73B 107.6 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
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
W1 O11 2.103(3) . ?
W1 Cl4 2.4902(13) 3_666 ?
W1 Cl3 2.4945(13) . ?
W1 Cl2 2.5051(13) 3_666 ?
W1 Cl1 2.5057(13) . ?
W1 W2 2.6020(3) . ?
W1 W2 2.6034(3) 3_666 ?
W1 W3 2.6037(3) 3_666 ?
W1 W3 2.6093(3) . ?
W2 O21 2.105(3) . ?
W2 Cl4 2.4887(12) 3_666 ?
W2 Cl3 2.4983(13) . ?
W2 Cl1 2.5020(14) 3_666 ?
W2 Cl2 2.5125(13) . ?
W2 W3 2.6019(3) . ?
W2 W1 2.6034(3) 3_666 ?
W2 W3 2.6104(3) 3_666 ?
W3 O31 2.097(4) . ?
W3 Cl1 2.4840(12) . ?
W3 Cl4 2.4839(12) . ?
W3 Cl3 2.4987(12) . ?
W3 Cl2 2.5013(12) . ?
W3 W1 2.6037(3) 3_666 ?
W3 W2 2.6104(3) 3_666 ?
Cl1 W2 2.5020(14) 3_666 ?
Cl2 W1 2.5051(13) 3_666 ?
Cl4 W2 2.4887(12) 3_666 ?
Cl4 W1 2.4902(13) 3_666 ?
O11 C11 1.284(6) . ?
O12 C11 1.209(6) . ?
O21 C21 1.284(6) . ?
O22 C21 1.210(6) . ?
O31 C31 1.279(6) . ?
O32 C31 1.202(6) . ?
C11 C12 1.541(7) . ?
C12 F11 1.348(5) . ?
C12 F12 1.360(6) . ?
C12 C13 1.542(8) . ?
C13 F14 1.327(6) . ?
C13 F13 1.353(6) . ?
C13 C14 1.537(8) . ?
C14 F16 1.310(7) . ?
C14 F15 1.315(7) . ?
C14 F17 1.322(7) . ?
C21 C22 1.552(7) . ?
C22 F22 1.346(7) . ?
C22 F21 1.353(6) . ?
C22 C23 1.527(8) . ?
C23 F23 1.348(6) . ?
C23 F24 1.372(7) . ?
C23 C24 1.520(8) . ?
C24 F26 1.324(7) . ?
C24 F25 1.325(7) . ?
C24 F27 1.327(8) . ?
C31 C32 1.549(8) . ?
C32 F32 1.353(6) . ?
C32 F31 1.354(6) . ?
C32 C33 1.541(8) . ?
C33 F33 1.346(7) . ?
C33 F34 1.359(6) . ?
C33 C34 1.520(8) . ?
C34 F36 1.325(6) . ?
C34 F37 1.331(7) . ?
C34 F35 1.336(6) . ?
N1 C61 1.515(6) . ?
N1 C71 1.521(6) . ?
N1 C41 1.525(7) . ?
N1 C51 1.530(6) . ?
C41 C42 1.510(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.530(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.518(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C51 C52 1.514(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.538(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.515(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C61 C62 1.514(7) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.532(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.518(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C71 C72 1.533(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.526(8) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.508(9) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
