#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:12:35 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178805 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/59/4105939.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_4105939
loop_
_publ_author_name
'Philip Bunting'
'Malcolm H. Chisholm'
'Judith C. Gallucci'
'Benjamin J. Lear'
_publ_section_title
;
 Extent of M2δ to Ligand π-Conjugation in Neutral and Mixed Valence
 States of Bis(4-isonicotinate)-bis(2,4,6-triisopropylbenzoate) Dimetal
 Complexes (MM), Where M = Mo or W, and Their Adducts with
 Tris(pentafluorophenyl)boron
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5873
_journal_page_last               5881
_journal_paper_doi               10.1021/ja109522b
_journal_volume                  133
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'C80 H54 B2 F30 N2 O8 W2, C6 H14,  2(C4 H8 O)'
_chemical_formula_sum            'C94 H84 B2 F30 N2 O10 W2'
_chemical_formula_weight         2360.95
_chemical_name_common            'Chisholm 1772'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2010-07-01T16:55:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                115.978(1)
_cell_angle_beta                 95.206(1)
_cell_angle_gamma                96.271(1)
_cell_formula_units_Z            1
_cell_length_a                   10.4199(1)
_cell_length_b                   15.8525(2)
_cell_length_c                   16.8803(2)
_cell_measurement_reflns_used    8634
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.037
_cell_measurement_wavelength     0.71073
_cell_volume                     2461.44(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega scans''
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.64366E-2
_diffrn_orient_matrix_UB_12      -0.691848E-1
_diffrn_orient_matrix_UB_13      -0.30428E-1
_diffrn_orient_matrix_UB_21      -0.179907E-1
_diffrn_orient_matrix_UB_22      -0.3147E-3
_diffrn_orient_matrix_UB_23      -0.593441E-1
_diffrn_orient_matrix_UB_31      0.958444E-1
_diffrn_orient_matrix_UB_32      0.166626E-1
_diffrn_orient_matrix_UB_33      0.14533E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            63546
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.23
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    2.448
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             1170
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         8679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0326P)²+1.9570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0658
_reflns_number_gt                7757
_reflns_number_total             8679
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja109522b_si_002.cif
_cod_data_source_block           crisholm1772
_cod_database_code               4105939
loop_
_space_group_symop_operation_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
W W 0.087347(12) 0.055982(9) 0.021980(8) 0.02544(6) Uani 1 1 d .
O1 O 0.0636(2) 0.09999(15) 0.15352(14) 0.0255(5) Uani 1 1 d .
O2 O 0.1151(2) 0.01276(15) -0.10781(14) 0.0255(5) Uani 1 1 d .
O3 O -0.0272(2) 0.15172(15) 0.01396(14) 0.0257(5) Uani 1 1 d .
O4 O 0.2041(2) -0.03994(15) 0.02722(14) 0.0262(5) Uani 1 1 d .
O5 O 0.2994(3) 0.16766(19) 0.05553(19) 0.0532(7) Uani 1 1 d .
F1 F 0.04814(19) 0.36254(14) 0.65615(14) 0.0409(5) Uani 1 1 d .
F2 F 0.2129(2) 0.30265(16) 0.73999(16) 0.0549(6) Uani 1 1 d .
F3 F 0.1747(2) 0.11921(16) 0.71395(15) 0.0491(6) Uani 1 1 d .
F4 F -0.0334(2) -0.00544(14) 0.59608(14) 0.0389(5) Uani 1 1 d .
F5 F -0.20353(18) 0.05308(13) 0.51048(13) 0.0337(4) Uani 1 1 d .
F6 F -0.14480(18) 0.36386(14) 0.42106(13) 0.0342(4) Uani 1 1 d .
F7 F -0.1414(2) 0.54983(15) 0.49147(16) 0.0455(5) Uani 1 1 d .
F8 F -0.1818(2) 0.64938(14) 0.66302(18) 0.0595(7) Uani 1 1 d .
F9 F -0.2228(3) 0.55714(15) 0.76371(15) 0.0579(6) Uani 1 1 d .
F10 F -0.2225(2) 0.37075(14) 0.69589(13) 0.0385(5) Uani 1 1 d .
F11 F -0.33521(19) 0.17203(15) 0.63998(13) 0.0387(5) Uani 1 1 d .
F12 F -0.5910(2) 0.14315(18) 0.63483(15) 0.0524(6) Uani 1 1 d .
F13 F -0.75500(19) 0.16892(17) 0.51491(16) 0.0521(6) Uani 1 1 d .
F14 F -0.65423(18) 0.22157(15) 0.39718(14) 0.0428(5) Uani 1 1 d .
F15 F -0.39700(17) 0.25090(13) 0.40026(12) 0.0322(4) Uani 1 1 d .
N N -0.1520(2) 0.18689(17) 0.42480(16) 0.0220(6) Uani 1 1 d .
C1 C -0.0369(3) 0.0589(2) 0.1697(2) 0.0250(7) Uani 1 1 d .
C2 C -0.0706(3) 0.0986(2) 0.2597(2) 0.0245(7) Uani 1 1 d .
C3 C 0.0117(3) 0.1725(2) 0.3316(2) 0.0253(7) Uani 1 1 d .
H3 H 0.0972 0.1937 0.3251 0.03 Uiso 1 1 calc R
C4 C -0.0315(3) 0.2145(2) 0.4118(2) 0.0242(7) Uani 1 1 d .
H4 H 0.0255 0.2652 0.4605 0.029 Uiso 1 1 calc R
C5 C -0.2276(3) 0.1108(2) 0.3568(2) 0.0255(7) Uani 1 1 d .
H5 H -0.3097 0.0875 0.3663 0.031 Uiso 1 1 calc R
C6 C -0.1913(3) 0.0657(2) 0.2750(2) 0.0259(7) Uani 1 1 d .
H6 H -0.2476 0.0123 0.2286 0.031 Uiso 1 1 calc R
C7 C -0.0928(3) 0.2125(2) 0.5829(2) 0.0233(7) Uani 1 1 d .
C8 C 0.0177(3) 0.2707(2) 0.6410(2) 0.0289(7) Uani 1 1 d .
C9 C 0.1074(3) 0.2415(3) 0.6851(2) 0.0350(8) Uani 1 1 d .
C10 C 0.0887(3) 0.1486(3) 0.6713(2) 0.0337(8) Uani 1 1 d .
C11 C -0.0165(3) 0.0864(2) 0.6121(2) 0.0303(8) Uani 1 1 d .
C12 C -0.1037(3) 0.1186(2) 0.5696(2) 0.0262(7) Uani 1 1 d .
C13 C -0.1794(3) 0.3571(2) 0.5558(2) 0.0253(7) Uani 1 1 d .
C14 C -0.1618(3) 0.4075(2) 0.5076(2) 0.0284(7) Uani 1 1 d .
C15 C -0.1605(3) 0.5054(2) 0.5431(3) 0.0344(8) Uani 1 1 d .
C16 C -0.1807(4) 0.5553(2) 0.6288(3) 0.0398(9) Uani 1 1 d .
C17 C -0.2019(4) 0.5090(2) 0.6797(2) 0.0376(9) Uani 1 1 d .
C18 C -0.2011(3) 0.4125(2) 0.6427(2) 0.0302(8) Uani 1 1 d .
C19 C -0.3507(3) 0.2101(2) 0.5181(2) 0.0261(7) Uani 1 1 d .
C20 C -0.4091(3) 0.1831(2) 0.5762(2) 0.0298(8) Uani 1 1 d .
C21 C -0.5421(3) 0.1686(3) 0.5760(2) 0.0344(8) Uani 1 1 d .
C22 C -0.6257(3) 0.1814(3) 0.5157(2) 0.0368(9) Uani 1 1 d .
C23 C -0.5746(3) 0.2087(2) 0.4569(2) 0.0323(8) Uani 1 1 d .
C24 C -0.4408(3) 0.2223(2) 0.4589(2) 0.0270(7) Uani 1 1 d .
C25 C -0.1500(3) 0.1241(2) -0.0108(2) 0.0277(7) Uani 1 1 d .
C26 C -0.2337(3) 0.1890(2) -0.0228(2) 0.0289(7) Uani 1 1 d .
C27 C -0.3127(3) 0.1575(2) -0.1066(2) 0.0324(8) Uani 1 1 d .
C28 C -0.3885(4) 0.2192(3) -0.1175(2) 0.0406(9) Uani 1 1 d .
H28 H -0.4411 0.1993 -0.1736 0.049 Uiso 1 1 calc R
C29 C -0.3901(4) 0.3093(3) -0.0493(3) 0.0449(10) Uani 1 1 d .
C30 C -0.3123(4) 0.3374(3) 0.0321(2) 0.0420(9) Uani 1 1 d .
H30 H -0.3145 0.3982 0.0795 0.05 Uiso 1 1 calc R
C31 C -0.2317(3) 0.2803(2) 0.0470(2) 0.0337(8) Uani 1 1 d .
C32 C -0.3084(4) 0.0622(3) -0.1855(2) 0.0364(8) Uani 1 1 d .
H32 H -0.2938 0.0161 -0.1613 0.044 Uiso 1 1 calc R
C33 C -0.4351(4) 0.0217(3) -0.2510(3) 0.0563(11) Uani 1 1 d .
H33A H -0.447 0.0612 -0.2814 0.084 Uiso 1 1 calc R
H33B H -0.5085 0.021 -0.2187 0.084 Uiso 1 1 calc R
H33C H -0.4315 -0.0434 -0.2951 0.084 Uiso 1 1 calc R
C34 C -0.1935(4) 0.0701(3) -0.2331(3) 0.0583(12) Uani 1 1 d .
H34A H -0.2044 0.1155 -0.257 0.088 Uiso 1 1 calc R
H34B H -0.1903 0.0076 -0.282 0.088 Uiso 1 1 calc R
H34C H -0.112 0.0921 -0.1907 0.088 Uiso 1 1 calc R
C35 C -0.4772(5) 0.3745(3) -0.0616(3) 0.0681(15) Uani 1 1 d .
H35 H -0.4514 0.439 -0.0095 0.082 Uiso 1 1 calc R
C36 C -0.4666(6) 0.3846(4) -0.1456(4) 0.0888(19) Uani 1 1 d .
H36A H -0.3758 0.409 -0.1449 0.133 Uiso 1 1 calc R
H36B H -0.5229 0.4289 -0.1488 0.133 Uiso 1 1 calc R
H36C H -0.4942 0.3223 -0.1975 0.133 Uiso 1 1 calc R
C37 C -0.6202(6) 0.3370(6) -0.0623(5) 0.116(3) Uani 1 1 d .
H37A H -0.6445 0.2712 -0.1091 0.173 Uiso 1 1 calc R
H37B H -0.6773 0.3768 -0.0741 0.173 Uiso 1 1 calc R
H37C H -0.6298 0.3393 -0.0042 0.173 Uiso 1 1 calc R
C38 C -0.1458(4) 0.3159(3) 0.1380(2) 0.0446(10) Uani 1 1 d .
H38 H -0.0562 0.3026 0.1256 0.054 Uiso 1 1 calc R
C39 C -0.1882(6) 0.2644(4) 0.1880(3) 0.0829(17) Uani 1 1 d .
H39A H -0.124 0.2841 0.2415 0.124 Uiso 1 1 calc R
H39B H -0.1955 0.1958 0.1503 0.124 Uiso 1 1 calc R
H39C H -0.2734 0.2791 0.2053 0.124 Uiso 1 1 calc R
C40 C -0.1320(5) 0.4222(3) 0.1971(3) 0.0778(16) Uani 1 1 d .
H40A H -0.2156 0.4375 0.217 0.117 Uiso 1 1 calc R
H40B H -0.1064 0.4565 0.1633 0.117 Uiso 1 1 calc R
H40C H -0.0649 0.4411 0.2491 0.117 Uiso 1 1 calc R
C41 C 0.4139(4) 0.1263(4) 0.0230(3) 0.0643(13) Uani 1 1 d .
H41A H 0.4716 0.1689 0.0075 0.077 Uiso 1 1 calc R
H41B H 0.388 0.0636 -0.03 0.077 Uiso 1 1 calc R
C42 C 0.4818(5) 0.1160(4) 0.1016(4) 0.0800(16) Uani 1 1 d .
H42A H 0.5779 0.1315 0.1078 0.096 Uiso 1 1 calc R
H42B H 0.4582 0.0505 0.0944 0.096 Uiso 1 1 calc R
C43 C 0.4300(7) 0.1883(4) 0.1825(4) 0.0945(19) Uani 1 1 d .
H43A H 0.3784 0.1557 0.2106 0.113 Uiso 1 1 calc R
H43B H 0.5028 0.2348 0.2276 0.113 Uiso 1 1 calc R
C44 C 0.3449(5) 0.2366(3) 0.1439(3) 0.0732(15) Uani 1 1 d .
H44A H 0.2712 0.2555 0.1773 0.088 Uiso 1 1 calc R
H44B H 0.3962 0.2938 0.1454 0.088 Uiso 1 1 calc R
C1A C 0.5167(4) 0.5312(3) 0.4774(3) 0.0428(9) Uani 1 1 d .
H1A1 H 0.4447 0.5674 0.4786 0.051 Uiso 1 1 calc R
H1A2 H 0.5965 0.5777 0.5123 0.051 Uiso 1 1 calc R
C2A C 0.5388(4) 0.4771(3) 0.3818(3) 0.0531(11) Uani 1 1 d .
H2A1 H 0.4594 0.4301 0.3467 0.064 Uiso 1 1 calc R
H2A2 H 0.6118 0.4416 0.3803 0.064 Uiso 1 1 calc R
C3A C 0.5703(5) 0.5414(4) 0.3379(4) 0.0761(15) Uani 1 1 d .
H3A1 H 0.5017 0.5803 0.3429 0.114 Uiso 1 1 calc R
H3A2 H 0.5751 0.5022 0.2747 0.114 Uiso 1 1 calc R
H3A3 H 0.6545 0.583 0.3677 0.114 Uiso 1 1 calc R
B B -0.1938(4) 0.2415(3) 0.5222(2) 0.0242(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'
B B 0.0013 0.0007 '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'
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'
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
O2 W O1 178.80(8) . .
O2 W O3 90.58(8) . .
O1 W O3 90.16(8) . .
O2 W O4 88.04(8) . .
O1 W O4 91.21(8) . .
O3 W O4 178.53(8) . .
O2 W W 90.41(6) . 2
O1 W W 90.53(6) . 2
O3 W W 90.82(6) . 2
O4 W W 89.71(6) . 2
O2 W O5 83.48(9) . .
O1 W O5 95.52(9) . .
O3 W O5 93.78(9) . .
O4 W O5 85.55(9) . .
W W O5 172.38(6) 2 .
C1 O1 W 117.9(2) . .
C1 O2 W 118.8(2) 2 .
C25 O3 W 118.6(2) . .
C25 O4 W 119.2(2) 2 .
C44 O5 C41 104.8(3) . .
C44 O5 W 119.0(3) . .
C41 O5 W 118.0(2) . .
C5 N C4 117.6(3) . .
C5 N B 123.4(3) . .
C4 N B 118.9(3) . .
O2 C1 O1 122.1(3) 2 .
O2 C1 C2 118.0(3) 2 .
O1 C1 C2 119.7(3) . .
C3 C2 C6 117.7(3) . .
C3 C2 C1 121.9(3) . .
C6 C2 C1 120.3(3) . .
C4 C3 C2 119.3(3) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
N C4 C3 122.7(3) . .
N C4 H4 118.6 . .
C3 C4 H4 118.6 . .
N C5 C6 122.7(3) . .
N C5 H5 118.6 . .
C6 C5 H5 118.6 . .
C5 C6 C2 119.6(3) . .
C5 C6 H6 120.2 . .
C2 C6 H6 120.2 . .
C8 C7 C12 113.3(3) . .
C8 C7 B 125.8(3) . .
C12 C7 B 120.3(3) . .
F1 C8 C7 120.8(3) . .
F1 C8 C9 114.7(3) . .
C7 C8 C9 124.5(3) . .
F2 C9 C10 120.1(3) . .
F2 C9 C8 120.6(3) . .
C10 C9 C8 119.3(3) . .
F3 C10 C11 120.7(3) . .
F3 C10 C9 120.1(3) . .
C11 C10 C9 119.1(3) . .
F4 C11 C10 119.5(3) . .
F4 C11 C12 120.9(3) . .
C10 C11 C12 119.5(3) . .
F5 C12 C11 116.5(3) . .
F5 C12 C7 119.3(3) . .
C11 C12 C7 124.2(3) . .
C14 C13 C18 113.7(3) . .
C14 C13 B 129.3(3) . .
C18 C13 B 116.7(3) . .
F6 C14 C13 121.3(3) . .
F6 C14 C15 115.4(3) . .
C13 C14 C15 123.4(3) . .
F7 C15 C16 120.5(3) . .
F7 C15 C14 119.7(3) . .
C16 C15 C14 119.8(3) . .
F8 C16 C15 120.2(4) . .
F8 C16 C17 120.1(3) . .
C15 C16 C17 119.7(3) . .
F9 C17 C16 120.2(3) . .
F9 C17 C18 120.9(3) . .
C16 C17 C18 118.9(3) . .
F10 C18 C17 116.3(3) . .
F10 C18 C13 119.2(3) . .
C17 C18 C13 124.5(3) . .
C20 C19 C24 113.1(3) . .
C20 C19 B 126.9(3) . .
C24 C19 B 119.3(3) . .
F11 C20 C21 115.1(3) . .
F11 C20 C19 120.6(3) . .
C21 C20 C19 124.3(3) . .
F12 C21 C22 119.6(3) . .
F12 C21 C20 120.7(3) . .
C22 C21 C20 119.7(3) . .
F13 C22 C23 120.1(3) . .
F13 C22 C21 120.8(3) . .
C23 C22 C21 119.1(3) . .
F14 C23 C22 120.2(3) . .
F14 C23 C24 120.3(3) . .
C22 C23 C24 119.5(3) . .
F15 C24 C23 116.4(3) . .
F15 C24 C19 119.3(3) . .
C23 C24 C19 124.3(3) . .
O3 C25 O4 121.5(3) . 2
O3 C25 C26 120.0(3) . .
O4 C25 C26 118.5(3) 2 .
C31 C26 C27 121.1(3) . .
C31 C26 C25 120.5(3) . .
C27 C26 C25 118.4(3) . .
C28 C27 C26 118.0(3) . .
C28 C27 C32 119.8(3) . .
C26 C27 C32 122.1(3) . .
C27 C28 C29 122.2(3) . .
C27 C28 H28 118.9 . .
C29 C28 H28 118.9 . .
C30 C29 C28 118.2(3) . .
C30 C29 C35 120.4(3) . .
C28 C29 C35 121.4(3) . .
C31 C30 C29 122.7(3) . .
C31 C30 H30 118.7 . .
C29 C30 H30 118.7 . .
C30 C31 C26 117.9(3) . .
C30 C31 C38 120.3(3) . .
C26 C31 C38 121.8(3) . .
C33 C32 C34 110.6(3) . .
C33 C32 C27 113.1(3) . .
C34 C32 C27 110.7(3) . .
C33 C32 H32 107.4 . .
C34 C32 H32 107.4 . .
C27 C32 H32 107.4 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C36 C35 C29 113.3(4) . .
C36 C35 C37 109.4(4) . .
C29 C35 C37 109.4(4) . .
C36 C35 H35 108.2 . .
C29 C35 H35 108.2 . .
C37 C35 H35 108.2 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C39 C38 C40 109.4(4) . .
C39 C38 C31 112.9(4) . .
C40 C38 C31 114.2(3) . .
C39 C38 H38 106.6 . .
C40 C38 H38 106.6 . .
C31 C38 H38 106.6 . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C38 C40 H40A 109.5 . .
C38 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C38 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O5 C41 C42 103.7(4) . .
O5 C41 H41A 111 . .
C42 C41 H41A 111 . .
O5 C41 H41B 111 . .
C42 C41 H41B 111 . .
H41A C41 H41B 109 . .
C41 C42 C43 103.7(4) . .
C41 C42 H42A 111 . .
C43 C42 H42A 111 . .
C41 C42 H42B 111 . .
C43 C42 H42B 111 . .
H42A C42 H42B 109 . .
C44 C43 C42 104.1(5) . .
C44 C43 H43A 110.9 . .
C42 C43 H43A 110.9 . .
C44 C43 H43B 110.9 . .
C42 C43 H43B 110.9 . .
H43A C43 H43B 108.9 . .
O5 C44 C43 104.5(4) . .
O5 C44 H44A 110.9 . .
C43 C44 H44A 110.9 . .
O5 C44 H44B 110.9 . .
C43 C44 H44B 110.9 . .
H44A C44 H44B 108.9 . .
C2A C1A C1A 114.4(4) . 2_666
C2A C1A H1A1 108.7 . .
C1A C1A H1A1 108.7 2_666 .
C2A C1A H1A2 108.7 . .
C1A C1A H1A2 108.7 2_666 .
H1A1 C1A H1A2 107.6 . .
C1A C2A C3A 113.2(4) . .
C1A C2A H2A1 108.9 . .
C3A C2A H2A1 108.9 . .
C1A C2A H2A2 108.9 . .
C3A C2A H2A2 108.9 . .
H2A1 C2A H2A2 107.8 . .
C2A C3A H3A1 109.5 . .
C2A C3A H3A2 109.5 . .
H3A1 C3A H3A2 109.5 . .
C2A C3A H3A3 109.5 . .
H3A1 C3A H3A3 109.5 . .
H3A2 C3A H3A3 109.5 . .
N B C7 101.6(2) . .
N B C19 110.4(3) . .
C7 B C19 116.9(3) . .
N B C13 111.9(3) . .
C7 B C13 113.6(3) . .
C19 B C13 102.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W O2 2.048(2) .
W O1 2.064(2) .
W O3 2.072(2) .
W O4 2.074(2) .
W W 2.2158(3) 2
W O5 2.525(3) .
O1 C1 1.286(4) .
O2 C1 1.284(4) 2
O3 C25 1.274(4) .
O4 C25 1.288(4) 2
O5 C44 1.405(5) .
O5 C41 1.459(5) .
F1 C8 1.359(4) .
F2 C9 1.343(4) .
F3 C10 1.345(4) .
F4 C11 1.347(4) .
F5 C12 1.351(4) .
F6 C14 1.354(4) .
F7 C15 1.354(4) .
F8 C16 1.345(4) .
F9 C17 1.337(4) .
F10 C18 1.348(4) .
F11 C20 1.352(4) .
F12 C21 1.344(4) .
F13 C22 1.339(4) .
F14 C23 1.345(4) .
F15 C24 1.351(4) .
N C5 1.345(4) .
N C4 1.353(4) .
N B 1.615(4) .
C1 O2 1.284(4) 2
C1 C2 1.462(4) .
C2 C3 1.389(4) .
C2 C6 1.397(4) .
C3 C4 1.365(4) .
C3 H3 0.95 .
C4 H4 0.95 .
C5 C6 1.360(4) .
C5 H5 0.95 .
C6 H6 0.95 .
C7 C8 1.381(5) .
C7 C12 1.393(4) .
C7 B 1.642(5) .
C8 C9 1.382(5) .
C9 C10 1.373(5) .
C10 C11 1.369(5) .
C11 C12 1.380(5) .
C13 C14 1.378(5) .
C13 C18 1.397(5) .
C13 B 1.648(5) .
C14 C15 1.395(5) .
C15 C16 1.361(5) .
C16 C17 1.369(5) .
C17 C18 1.377(5) .
C19 C20 1.390(5) .
C19 C24 1.398(4) .
C19 B 1.643(5) .
C20 C21 1.380(5) .
C21 C22 1.377(5) .
C22 C23 1.370(5) .
C23 C24 1.382(5) .
C25 O4 1.288(4) 2
C25 C26 1.485(4) .
C26 C31 1.406(5) .
C26 C27 1.418(5) .
C27 C28 1.383(5) .
C27 C32 1.525(5) .
C28 C29 1.392(5) .
C28 H28 0.95 .
C29 C30 1.388(5) .
C29 C35 1.514(5) .
C30 C31 1.384(5) .
C30 H30 0.95 .
C31 C38 1.536(5) .
C32 C33 1.518(5) .
C32 C34 1.524(6) .
C32 H32 1 .
C33 H33A 0.98 .
C33 H33B 0.98 .
C33 H33C 0.98 .
C34 H34A 0.98 .
C34 H34B 0.98 .
C34 H34C 0.98 .
C35 C36 1.506(7) .
C35 C37 1.539(8) .
C35 H35 1 .
C36 H36A 0.98 .
C36 H36B 0.98 .
C36 H36C 0.98 .
C37 H37A 0.98 .
C37 H37B 0.98 .
C37 H37C 0.98 .
C38 C39 1.470(7) .
C38 C40 1.517(6) .
C38 H38 1 .
C39 H39A 0.98 .
C39 H39B 0.98 .
C39 H39C 0.98 .
C40 H40A 0.98 .
C40 H40B 0.98 .
C40 H40C 0.98 .
C41 C42 1.526(7) .
C41 H41A 0.99 .
C41 H41B 0.99 .
C42 C43 1.539(8) .
C42 H42A 0.99 .
C42 H42B 0.99 .
C43 C44 1.510(8) .
C43 H43A 0.99 .
C43 H43B 0.99 .
C44 H44A 0.99 .
C44 H44B 0.99 .
C1A C2A 1.514(6) .
C1A C1A 1.521(8) 2_666
C1A H1A1 0.99 .
C1A H1A2 0.99 .
C2A C3A 1.525(6) .
C2A H2A1 0.99 .
C2A H2A2 0.99 .
C3A H3A1 0.98 .
C3A H3A2 0.98 .
C3A H3A3 0.98 .
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
O3 W O1 C1 87.3(2) . .
O4 W O1 C1 -93.2(2) . .
W W O1 C1 -3.5(2) 2 .
O5 W O1 C1 -178.9(2) . .
O3 W O2 C1 -92.6(2) . 2
O4 W O2 C1 87.9(2) . 2
W W O2 C1 -1.8(2) 2 2
O5 W O2 C1 173.7(2) . 2
O2 W O3 C25 90.3(2) . .
O1 W O3 C25 -90.6(2) . .
W W O3 C25 -0.1(2) 2 .
O5 W O3 C25 173.8(2) . .
O2 W O4 C25 -93.8(2) . 2
O1 W O4 C25 87.1(2) . 2
W W O4 C25 -3.4(2) 2 2
O5 W O4 C25 -177.4(2) . 2
O2 W O5 C44 173.6(3) . .
O1 W O5 C44 -7.0(3) . .
O3 W O5 C44 83.5(3) . .
O4 W O5 C44 -97.8(3) . .
O2 W O5 C41 -57.6(3) . .
O1 W O5 C41 121.7(3) . .
O3 W O5 C41 -147.8(3) . .
O4 W O5 C41 30.9(3) . .
W O1 C1 O2 5.9(4) . 2
W O1 C1 C2 -169.0(2) . .
O2 C1 C2 C3 176.3(3) 2 .
O1 C1 C2 C3 -8.5(4) . .
O2 C1 C2 C6 -6.9(4) 2 .
O1 C1 C2 C6 168.3(3) . .
C6 C2 C3 C4 -4.8(4) . .
C1 C2 C3 C4 172.1(3) . .
C5 N C4 C3 4.5(4) . .
B N C4 C3 -179.8(3) . .
C2 C3 C4 N 0.3(5) . .
C4 N C5 C6 -4.8(4) . .
B N C5 C6 179.7(3) . .
N C5 C6 C2 0.2(5) . .
C3 C2 C6 C5 4.6(4) . .
C1 C2 C6 C5 -172.4(3) . .
C12 C7 C8 F1 175.0(3) . .
B C7 C8 F1 3.6(5) . .
C12 C7 C8 C9 -2.3(5) . .
B C7 C8 C9 -173.7(3) . .
F1 C8 C9 F2 1.9(5) . .
C7 C8 C9 F2 179.4(3) . .
F1 C8 C9 C10 -177.2(3) . .
C7 C8 C9 C10 0.3(5) . .
F2 C9 C10 F3 1.3(5) . .
C8 C9 C10 F3 -179.6(3) . .
F2 C9 C10 C11 -177.2(3) . .
C8 C9 C10 C11 1.9(5) . .
F3 C10 C11 F4 -0.4(5) . .
C9 C10 C11 F4 178.0(3) . .
F3 C10 C11 C12 179.6(3) . .
C9 C10 C11 C12 -2.0(5) . .
F4 C11 C12 F5 -1.5(4) . .
C10 C11 C12 F5 178.5(3) . .
F4 C11 C12 C7 179.8(3) . .
C10 C11 C12 C7 -0.2(5) . .
C8 C7 C12 F5 -176.4(3) . .
B C7 C12 F5 -4.5(4) . .
C8 C7 C12 C11 2.3(5) . .
B C7 C12 C11 174.2(3) . .
C18 C13 C14 F6 -177.4(3) . .
B C13 C14 F6 -4.6(5) . .
C18 C13 C14 C15 2.5(5) . .
B C13 C14 C15 175.2(3) . .
F6 C14 C15 F7 -0.7(4) . .
C13 C14 C15 F7 179.4(3) . .
F6 C14 C15 C16 178.0(3) . .
C13 C14 C15 C16 -1.9(5) . .
F7 C15 C16 F8 -0.1(5) . .
C14 C15 C16 F8 -178.9(3) . .
F7 C15 C16 C17 179.0(3) . .
C14 C15 C16 C17 0.2(5) . .
F8 C16 C17 F9 -0.4(5) . .
C15 C16 C17 F9 -179.5(3) . .
F8 C16 C17 C18 179.6(3) . .
C15 C16 C17 C18 0.5(5) . .
F9 C17 C18 F10 0.0(5) . .
C16 C17 C18 F10 -180.0(3) . .
F9 C17 C18 C13 -179.7(3) . .
C16 C17 C18 C13 0.3(5) . .
C14 C13 C18 F10 178.6(3) . .
B C13 C18 F10 4.9(4) . .
C14 C13 C18 C17 -1.7(5) . .
B C13 C18 C17 -175.4(3) . .
C24 C19 C20 F11 -177.3(3) . .
B C19 C20 F11 -6.3(5) . .
C24 C19 C20 C21 0.6(5) . .
B C19 C20 C21 171.7(3) . .
F11 C20 C21 F12 -1.5(5) . .
C19 C20 C21 F12 -179.6(3) . .
F11 C20 C21 C22 177.7(3) . .
C19 C20 C21 C22 -0.3(5) . .
F12 C21 C22 F13 0.1(5) . .
C20 C21 C22 F13 -179.2(3) . .
F12 C21 C22 C23 179.0(3) . .
C20 C21 C22 C23 -0.2(5) . .
F13 C22 C23 F14 -1.1(5) . .
C21 C22 C23 F14 179.9(3) . .
F13 C22 C23 C24 179.4(3) . .
C21 C22 C23 C24 0.4(5) . .
F14 C23 C24 F15 1.7(4) . .
C22 C23 C24 F15 -178.9(3) . .
F14 C23 C24 C19 -179.5(3) . .
C22 C23 C24 C19 0.0(5) . .
C20 C19 C24 F15 178.3(3) . .
B C19 C24 F15 6.5(4) . .
C20 C19 C24 C23 -0.4(5) . .
B C19 C24 C23 -172.3(3) . .
W O3 C25 O4 2.8(4) . 2
W O3 C25 C26 -176.1(2) . .
O3 C25 C26 C31 -54.6(4) . .
O4 C25 C26 C31 126.4(3) 2 .
O3 C25 C26 C27 123.8(3) . .
O4 C25 C26 C27 -55.2(4) 2 .
C31 C26 C27 C28 -0.4(5) . .
C25 C26 C27 C28 -178.8(3) . .
C31 C26 C27 C32 175.0(3) . .
C25 C26 C27 C32 -3.4(5) . .
C26 C27 C28 C29 -0.7(6) . .
C32 C27 C28 C29 -176.2(4) . .
C27 C28 C29 C30 0.2(6) . .
C27 C28 C29 C35 -177.9(4) . .
C28 C29 C30 C31 1.5(6) . .
C35 C29 C30 C31 179.6(4) . .
C29 C30 C31 C26 -2.6(6) . .
C29 C30 C31 C38 178.8(4) . .
C27 C26 C31 C30 1.9(5) . .
C25 C26 C31 C30 -179.7(3) . .
C27 C26 C31 C38 -179.5(3) . .
C25 C26 C31 C38 -1.1(5) . .
C28 C27 C32 C33 -31.2(5) . .
C26 C27 C32 C33 153.5(4) . .
C28 C27 C32 C34 93.5(4) . .
C26 C27 C32 C34 -81.8(4) . .
C30 C29 C35 C36 132.4(5) . .
C28 C29 C35 C36 -49.6(7) . .
C30 C29 C35 C37 -105.3(5) . .
C28 C29 C35 C37 72.7(6) . .
C30 C31 C38 C39 111.0(4) . .
C26 C31 C38 C39 -67.6(5) . .
C30 C31 C38 C40 -14.8(6) . .
C26 C31 C38 C40 166.6(4) . .
C44 O5 C41 C42 41.5(5) . .
W O5 C41 C42 -93.6(4) . .
O5 C41 C42 C43 -22.0(5) . .
C41 C42 C43 C44 -3.2(6) . .
C41 O5 C44 C43 -44.0(5) . .
W O5 C44 C43 90.5(4) . .
C42 C43 C44 O5 28.6(6) . .
C1A C1A C2A C3A 179.3(4) 2_666 .
C5 N B C7 109.9(3) . .
C4 N B C7 -65.6(3) . .
C5 N B C19 -14.8(4) . .
C4 N B C19 169.7(3) . .
C5 N B C13 -128.6(3) . .
C4 N B C13 55.9(3) . .
C8 C7 B N 103.5(3) . .
C12 C7 B N -67.4(3) . .
C8 C7 B C19 -136.3(3) . .
C12 C7 B C19 52.8(4) . .
C8 C7 B C13 -16.8(4) . .
C12 C7 B C13 172.3(3) . .
C20 C19 B N 132.7(3) . .
C24 C19 B N -56.8(4) . .
C20 C19 B C7 17.3(5) . .
C24 C19 B C7 -172.1(3) . .
C20 C19 B C13 -107.9(3) . .
C24 C19 B C13 62.7(4) . .
C14 C13 B N 13.4(4) . .
C18 C13 B N -174.1(3) . .
C14 C13 B C7 127.7(3) . .
C18 C13 B C7 -59.8(4) . .
C14 C13 B C19 -105.1(3) . .
C18 C13 B C19 67.5(3) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 1.000 225 37 ' '
