#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:12:35 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178805 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/59/4105940.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_4105940
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 Mo2 N2 O8, C6 H14,  2(C4 H8 O)'
_chemical_formula_sum            'C94 H84 B2 F30 Mo2 N2 O10'
_chemical_formula_weight         2185.13
_chemical_name_common            'Chisholm 1774'
_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             2010-07-07T11:33:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                115.641(1)
_cell_angle_beta                 94.922(1)
_cell_angle_gamma                96.875(1)
_cell_formula_units_Z            1
_cell_length_a                   10.4023(1)
_cell_length_b                   15.7963(1)
_cell_length_c                   16.9541(1)
_cell_measurement_reflns_used    8677
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.037
_cell_measurement_wavelength     0.71073
_cell_volume                     2463.82(4)
_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      -0.890169E-1
_diffrn_orient_matrix_UB_12      0.153914E-1
_diffrn_orient_matrix_UB_13      -0.87335E-2
_diffrn_orient_matrix_UB_21      0.48237E-2
_diffrn_orient_matrix_UB_22      -0.215482E-1
_diffrn_orient_matrix_UB_23      -0.643268E-1
_diffrn_orient_matrix_UB_31      -0.406874E-1
_diffrn_orient_matrix_UB_32      -0.662178E-1
_diffrn_orient_matrix_UB_33      -0.130337E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_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            69441
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.23
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             1106
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         8688
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0316
_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)+(0.0488P)²+1.2054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                7589
_reflns_number_total             8688
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja109522b_si_003.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        2463.82(3)
_cod_database_code               4105940
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo Mo 0.584058(17) 0.553628(12) 0.520513(11) 0.02427(7) Uani 1 1 d . . .
O1 O 0.56351(14) 0.60040(10) 0.65496(9) 0.0258(3) Uani 1 1 d . . .
O2 O 0.61539(14) 0.51214(10) 0.38953(9) 0.0266(3) Uani 1 1 d . . .
O3 O 0.70440(14) 0.45793(10) 0.52541(9) 0.0272(3) Uani 1 1 d . . .
O4 O 0.47327(14) 0.65328(10) 0.51373(9) 0.0274(3) Uani 1 1 d . . .
O5 O 0.80205(19) 0.66695(13) 0.55559(13) 0.0539(5) Uani 1 1 d . . .
F1 F 0.29639(13) 0.55113(9) 1.00915(8) 0.0360(3) Uani 1 1 d . . .
F2 F 0.46555(14) 0.49312(9) 1.09525(9) 0.0416(3) Uani 1 1 d . . .
F3 F 0.67127(15) 0.61924(12) 1.21417(11) 0.0524(4) Uani 1 1 d . . .
F4 F 0.70924(16) 0.80369(12) 1.24080(11) 0.0609(5) Uani 1 1 d . . .
F5 F 0.54602(14) 0.86267(9) 1.15627(10) 0.0445(3) Uani 1 1 d . . .
F6 F 0.35589(13) 0.86341(10) 0.92110(9) 0.0386(3) Uani 1 1 d . . .
F7 F 0.35892(15) 1.04942(11) 0.99049(11) 0.0523(4) Uani 1 1 d . . .
F8 F 0.31679(18) 1.14810(10) 1.16054(13) 0.0683(5) Uani 1 1 d . . .
F9 F 0.2739(2) 1.05458(11) 1.26066(11) 0.0676(5) Uani 1 1 d . . .
F10 F 0.27456(15) 0.86817(10) 1.19360(9) 0.0441(3) Uani 1 1 d . . .
F11 F 0.10202(12) 0.74975(9) 0.90080(8) 0.0348(3) Uani 1 1 d . . .
F12 F -0.15588(13) 0.72063(11) 0.89867(10) 0.0459(4) Uani 1 1 d . . .
F13 F -0.25739(13) 0.66745(12) 1.01622(11) 0.0553(4) Uani 1 1 d . . .
F14 F -0.09392(14) 0.64008(12) 1.13416(11) 0.0550(4) Uani 1 1 d . . .
F15 F 0.16256(13) 0.66828(10) 1.13799(9) 0.0407(3) Uani 1 1 d . . .
N N 0.34771(16) 0.68609(12) 0.92481(11) 0.0232(4) Uani 1 1 d . . .
C1 C 0.4629(2) 0.55916(15) 0.67012(14) 0.0264(5) Uani 1 1 d . . .
C2 C 0.4286(2) 0.59943(14) 0.76103(13) 0.0246(4) Uani 1 1 d . . .
C3 C 0.5119(2) 0.67317(15) 0.83224(14) 0.0268(5) Uani 1 1 d . . .
H3 H 0.5976 0.6948 0.8255 0.032 Uiso 1 1 calc R . .
C4 C 0.4689(2) 0.71440(15) 0.91240(13) 0.0259(4) Uani 1 1 d . . .
H4 H 0.5264 0.7647 0.961 0.031 Uiso 1 1 calc R . .
C5 C 0.2706(2) 0.61060(15) 0.85749(14) 0.0264(5) Uani 1 1 d . . .
H5 H 0.1879 0.5872 0.8669 0.032 Uiso 1 1 calc R . .
C6 C 0.3074(2) 0.56634(15) 0.77572(14) 0.0268(5) Uani 1 1 d . . .
H6 H 0.2504 0.5133 0.7293 0.032 Uiso 1 1 calc R . .
C7 C 0.4064(2) 0.71142(15) 1.08244(13) 0.0256(4) Uani 1 1 d . . .
C8 C 0.3956(2) 0.61703(15) 1.06866(14) 0.0278(5) Uani 1 1 d . . .
C9 C 0.4823(2) 0.58547(16) 1.11169(15) 0.0315(5) Uani 1 1 d . . .
C10 C 0.5863(2) 0.64835(18) 1.17123(15) 0.0361(5) Uani 1 1 d . . .
C11 C 0.6045(2) 0.74168(18) 1.18544(16) 0.0384(6) Uani 1 1 d . . .
C12 C 0.5163(2) 0.77078(15) 1.14108(15) 0.0307(5) Uani 1 1 d . . .
C13 C 0.3200(2) 0.85539(15) 1.05433(14) 0.0277(5) Uani 1 1 d . . .
C14 C 0.3379(2) 0.90678(16) 1.00671(15) 0.0323(5) Uani 1 1 d . . .
C15 C 0.3389(2) 1.00404(17) 1.04112(18) 0.0394(6) Uani 1 1 d . . .
C16 C 0.3180(3) 1.05382(17) 1.12638(19) 0.0457(6) Uani 1 1 d . . .
C17 C 0.2960(3) 1.00682(18) 1.17709(17) 0.0447(6) Uani 1 1 d . . .
C18 C 0.2969(2) 0.91081(16) 1.14080(16) 0.0360(5) Uani 1 1 d . . .
C19 C 0.1474(2) 0.70770(15) 1.01747(14) 0.0276(5) Uani 1 1 d . . .
C20 C 0.0574(2) 0.72065(15) 0.95931(14) 0.0287(5) Uani 1 1 d . . .
C21 C -0.0762(2) 0.70718(16) 0.95726(15) 0.0341(5) Uani 1 1 d . . .
C22 C -0.1277(2) 0.67959(17) 1.01622(17) 0.0394(6) Uani 1 1 d . . .
C23 C -0.0442(2) 0.66581(18) 1.07573(16) 0.0380(6) Uani 1 1 d . . .
C24 C 0.0891(2) 0.68055(16) 1.07542(15) 0.0318(5) Uani 1 1 d . . .
C25 C 0.6498(2) 0.37446(15) 0.51025(13) 0.0275(5) Uani 1 1 d . . .
C26 C 0.7329(2) 0.30942(16) 0.52289(14) 0.0305(5) Uani 1 1 d . . .
C27 C 0.8108(2) 0.34060(16) 0.60605(15) 0.0327(5) Uani 1 1 d . . .
C28 C 0.8874(3) 0.28010(19) 0.61754(17) 0.0460(6) Uani 1 1 d . . .
H28 H 0.9391 0.3 0.6735 0.055 Uiso 1 1 calc R . .
C29 C 0.8912(3) 0.1909(2) 0.54962(18) 0.0529(7) Uani 1 1 d . . .
C30 C 0.8128(3) 0.16179(18) 0.46850(17) 0.0471(7) Uani 1 1 d . . .
H30 H 0.815 0.1009 0.4218 0.057 Uiso 1 1 calc R . .
C31 C 0.7318(2) 0.21822(16) 0.45331(15) 0.0359(5) Uani 1 1 d . A .
C32 C 0.8056(2) 0.43559(17) 0.68387(15) 0.0371(5) Uani 1 1 d . . .
H32 H 0.7911 0.4818 0.6596 0.044 Uiso 1 1 calc R . .
C33 C 0.9311(3) 0.4775(2) 0.75020(18) 0.0553(7) Uani 1 1 d . . .
H33A H 0.9249 0.5415 0.7948 0.083 Uiso 1 1 calc R . .
H33B H 1.0054 0.4814 0.7194 0.083 Uiso 1 1 calc R . .
H33C H 0.9439 0.4366 0.7792 0.083 Uiso 1 1 calc R . .
C34 C 0.6891(3) 0.4258(2) 0.73025(19) 0.0569(8) Uani 1 1 d . . .
H34A H 0.7001 0.3805 0.7545 0.085 Uiso 1 1 calc R . .
H34B H 0.608 0.4025 0.6876 0.085 Uiso 1 1 calc R . .
H34C H 0.6844 0.4881 0.7784 0.085 Uiso 1 1 calc R . .
C35 C 0.9806(4) 0.1273(3) 0.5624(2) 0.0806(12) Uani 1 1 d . . .
H35 H 0.9562 0.0628 0.5106 0.097 Uiso 1 1 calc R . .
C36 C 0.9697(5) 0.1156(3) 0.6451(3) 0.0954(14) Uani 1 1 d . . .
H36A H 0.9975 0.1776 0.6971 0.143 Uiso 1 1 calc R . .
H36B H 1.026 0.0711 0.6478 0.143 Uiso 1 1 calc R . .
H36C H 0.8786 0.0905 0.6444 0.143 Uiso 1 1 calc R . .
C37 C 1.1259(5) 0.1676(4) 0.5637(4) 0.124(2) Uani 1 1 d . . .
H37A H 1.1334 0.1739 0.5092 0.187 Uiso 1 1 calc R . .
H37B H 1.1826 0.1239 0.5678 0.187 Uiso 1 1 calc R . .
H37C H 1.1529 0.2302 0.615 0.187 Uiso 1 1 calc R . .
C38 C 0.6468(3) 0.18278(17) 0.36313(16) 0.0466(6) Uani 1 1 d DU . .
H38 H 0.557 0.1953 0.3759 0.056 Uiso 0.780(5) 1 calc PR A 1
H38A H 0.6228 0.2407 0.3598 0.056 Uiso 0.220(5) 1 calc PR A 2
C39 C 0.6314(4) 0.0753(2) 0.3050(3) 0.0618(13) Uani 0.780(5) 1 d PDU A 1
H39A H 0.601 0.0412 0.3383 0.093 Uiso 0.780(5) 1 calc PR A 1
H39B H 0.7161 0.0593 0.2875 0.093 Uiso 0.780(5) 1 calc PR A 1
H39C H 0.5673 0.0565 0.2519 0.093 Uiso 0.780(5) 1 calc PR A 1
C40 C 0.6872(4) 0.2363(3) 0.3126(2) 0.0615(12) Uani 0.780(5) 1 d PDU A 1
H40A H 0.623 0.2149 0.259 0.092 Uiso 0.780(5) 1 calc PR A 1
H40B H 0.7735 0.2243 0.2959 0.092 Uiso 0.780(5) 1 calc PR A 1
H40C H 0.6915 0.3047 0.3495 0.092 Uiso 0.780(5) 1 calc PR A 1
C39A C 0.7323(14) 0.1409(13) 0.2910(7) 0.075(5) Uani 0.220(5) 1 d PDU A 2
H39D H 0.7691 0.0894 0.2971 0.113 Uiso 0.220(5) 1 calc PR A 2
H39E H 0.8037 0.1909 0.2972 0.113 Uiso 0.220(5) 1 calc PR A 2
H39F H 0.6788 0.1156 0.2326 0.113 Uiso 0.220(5) 1 calc PR A 2
C40A C 0.5214(13) 0.1215(13) 0.3549(12) 0.102(7) Uani 0.220(5) 1 d PDU A 2
H40D H 0.4842 0.1496 0.4099 0.153 Uiso 0.220(5) 1 calc PR A 2
H40E H 0.5375 0.0577 0.3438 0.153 Uiso 0.220(5) 1 calc PR A 2
H40F H 0.4596 0.1167 0.3055 0.153 Uiso 0.220(5) 1 calc PR A 2
C41 C 0.9143(3) 0.6260(2) 0.5259(2) 0.0611(8) Uani 1 1 d . . .
H41A H 0.9729 0.6678 0.5094 0.073 Uiso 1 1 calc R . .
H41B H 0.888 0.5627 0.4741 0.073 Uiso 1 1 calc R . .
C42 C 0.9815(3) 0.6170(3) 0.6038(3) 0.0757(10) Uani 1 1 d . . .
H42A H 1.0778 0.6338 0.6102 0.091 Uiso 1 1 calc R . .
H42B H 0.9588 0.5513 0.5971 0.091 Uiso 1 1 calc R . .
C43 C 0.9291(4) 0.6875(3) 0.6829(3) 0.0871(11) Uani 1 1 d . . .
H43A H 0.8764 0.654 0.7101 0.105 Uiso 1 1 calc R . .
H43B H 1.0018 0.734 0.7282 0.105 Uiso 1 1 calc R . .
C44 C 0.8449(3) 0.7368(2) 0.6449(2) 0.0686(9) Uani 1 1 d . . .
H44A H 0.7696 0.7541 0.677 0.082 Uiso 1 1 calc R . .
H44B H 0.8965 0.7951 0.6476 0.082 Uiso 1 1 calc R . .
C1A C 0.0169(3) 1.03164(19) 0.9779(2) 0.0503(7) Uani 1 1 d . . .
H1A1 H 0.097 1.0785 1.0127 0.06 Uiso 1 1 calc R . .
H1A2 H -0.0551 1.0677 0.9792 0.06 Uiso 1 1 calc R . .
C2A C 0.0397(3) 0.9779(2) 0.8822(2) 0.0611(8) Uani 1 1 d . . .
H2A1 H 0.1127 0.9427 0.8807 0.073 Uiso 1 1 calc R . .
H2A2 H -0.0399 0.9307 0.8471 0.073 Uiso 1 1 calc R . .
C3A C 0.0719(4) 1.0441(3) 0.8398(3) 0.0843(11) Uani 1 1 d . . .
H3A1 H 0.0026 1.0821 0.8445 0.127 Uiso 1 1 calc R . .
H3A2 H 0.0782 1.0059 0.7772 0.127 Uiso 1 1 calc R . .
H3A3 H 0.1557 1.0866 0.8704 0.127 Uiso 1 1 calc R . .
B B 0.3054(2) 0.74041(17) 1.02201(15) 0.0251(5) 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'
Mo Mo -1.6832 0.6857 '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 Mo O4 90.52(5) . .
O2 Mo O3 87.67(5) . .
O4 Mo O3 176.59(6) . .
O2 Mo O1 176.65(5) . .
O4 Mo O1 90.04(5) . .
O3 Mo O1 91.60(5) . .
O2 Mo Mo 91.62(4) . 2_666
O4 Mo Mo 92.23(4) . 2_666
O3 Mo Mo 90.71(4) . 2_666
O1 Mo Mo 91.66(4) . 2_666
C1 O1 Mo 115.98(13) . .
C1 O2 Mo 116.93(13) 2_666 .
C25 O3 Mo 118.20(13) . .
C25 O4 Mo 117.14(13) 2_666 .
C44 O5 C41 105.5(2) . .
C5 N C4 118.28(18) . .
C5 N B 123.00(17) . .
C4 N B 118.61(17) . .
O2 C1 O1 123.50(19) 2_666 .
O2 C1 C2 117.27(18) 2_666 .
O1 C1 C2 119.09(19) . .
C3 C2 C6 118.17(19) . .
C3 C2 C1 121.85(19) . .
C6 C2 C1 119.90(19) . .
C4 C3 C2 119.1(2) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
N C4 C3 122.36(19) . .
N C4 H4 118.8 . .
C3 C4 H4 118.8 . .
N C5 C6 122.17(19) . .
N C5 H5 118.9 . .
C6 C5 H5 118.9 . .
C5 C6 C2 119.6(2) . .
C5 C6 H6 120.2 . .
C2 C6 H6 120.2 . .
C12 C7 C8 113.61(19) . .
C12 C7 B 125.66(19) . .
C8 C7 B 120.22(19) . .
F1 C8 C9 116.94(19) . .
F1 C8 C7 119.21(19) . .
C9 C8 C7 123.8(2) . .
F2 C9 C10 119.7(2) . .
F2 C9 C8 120.6(2) . .
C10 C9 C8 119.7(2) . .
F3 C10 C9 120.6(2) . .
F3 C10 C11 120.2(2) . .
C9 C10 C11 119.2(2) . .
F4 C11 C10 120.1(2) . .
F4 C11 C12 120.2(2) . .
C10 C11 C12 119.7(2) . .
F5 C12 C11 115.2(2) . .
F5 C12 C7 120.78(19) . .
C11 C12 C7 124.0(2) . .
C14 C13 C18 113.2(2) . .
C14 C13 B 129.91(19) . .
C18 C13 B 116.49(19) . .
F6 C14 C13 120.8(2) . .
F6 C14 C15 115.3(2) . .
C13 C14 C15 123.9(2) . .
F7 C15 C16 120.0(2) . .
F7 C15 C14 120.3(2) . .
C16 C15 C14 119.7(2) . .
F8 C16 C15 120.5(2) . .
F8 C16 C17 119.8(2) . .
C15 C16 C17 119.6(2) . .
F9 C17 C18 120.9(2) . .
F9 C17 C16 120.3(2) . .
C18 C17 C16 118.8(2) . .
F10 C18 C17 116.3(2) . .
F10 C18 C13 118.9(2) . .
C17 C18 C13 124.7(2) . .
C24 C19 C20 113.2(2) . .
C24 C19 B 126.58(19) . .
C20 C19 B 119.46(19) . .
F11 C20 C21 116.16(19) . .
F11 C20 C19 119.15(19) . .
C21 C20 C19 124.7(2) . .
F12 C21 C22 120.1(2) . .
F12 C21 C20 120.8(2) . .
C22 C21 C20 119.1(2) . .
F13 C22 C21 120.0(2) . .
F13 C22 C23 120.7(2) . .
C21 C22 C23 119.2(2) . .
F14 C23 C24 121.0(2) . .
F14 C23 C22 119.4(2) . .
C24 C23 C22 119.5(2) . .
F15 C24 C23 115.0(2) . .
F15 C24 C19 120.8(2) . .
C23 C24 C19 124.2(2) . .
O4 C25 O3 121.53(19) 2_666 .
O4 C25 C26 119.80(19) 2_666 .
O3 C25 C26 118.66(19) . .
C31 C26 C27 121.1(2) . .
C31 C26 C25 120.35(19) . .
C27 C26 C25 118.59(19) . .
C28 C27 C26 118.4(2) . .
C28 C27 C32 119.7(2) . .
C26 C27 C32 121.8(2) . .
C27 C28 C29 121.9(2) . .
C27 C28 H28 119 . .
C29 C28 H28 119 . .
C28 C29 C30 118.4(2) . .
C28 C29 C35 121.1(2) . .
C30 C29 C35 120.5(2) . .
C31 C30 C29 122.5(2) . .
C31 C30 H30 118.8 . .
C29 C30 H30 118.8 . .
C30 C31 C26 117.7(2) . .
C30 C31 C38 120.5(2) . .
C26 C31 C38 121.8(2) . .
C33 C32 C27 113.6(2) . .
C33 C32 C34 110.2(2) . .
C27 C32 C34 110.3(2) . .
C33 C32 H32 107.5 . .
C27 C32 H32 107.5 . .
C34 C32 H32 107.5 . .
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 113.5(3) . .
C36 C35 C37 109.4(3) . .
C29 C35 C37 109.8(3) . .
C36 C35 H35 108 . .
C29 C35 H35 108 . .
C37 C35 H35 108 . .
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 . .
C40 C38 C39 110.5(3) . .
C40A C38 C31 112.3(8) . .
C40 C38 C31 113.9(2) . .
C39 C38 C31 114.0(2) . .
C40A C38 C39A 116.8(10) . .
C31 C38 C39A 108.2(6) . .
C40 C38 H38 105.9 . .
C39 C38 H38 105.9 . .
C31 C38 H38 105.9 . .
C40A C38 H38A 106.3 . .
C31 C38 H38A 106.3 . .
C39A C38 H38A 106.3 . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
C38 C40 H40A 109.5 . .
C38 C40 H40B 109.5 . .
C38 C40 H40C 109.5 . .
C38 C39A H39D 109.5 . .
C38 C39A H39E 109.5 . .
H39D C39A H39E 109.5 . .
C38 C39A H39F 109.5 . .
H39D C39A H39F 109.5 . .
H39E C39A H39F 109.5 . .
C38 C40A H40D 109.5 . .
C38 C40A H40E 109.5 . .
H40D C40A H40E 109.5 . .
C38 C40A H40F 109.5 . .
H40D C40A H40F 109.5 . .
H40E C40A H40F 109.5 . .
O5 C41 C42 104.9(3) . .
O5 C41 H41A 110.8 . .
C42 C41 H41A 110.8 . .
O5 C41 H41B 110.8 . .
C42 C41 H41B 110.8 . .
H41A C41 H41B 108.8 . .
C41 C42 C43 104.0(3) . .
C41 C42 H42A 110.9 . .
C43 C42 H42A 110.9 . .
C41 C42 H42B 110.9 . .
C43 C42 H42B 110.9 . .
H42A C42 H42B 109 . .
C44 C43 C42 104.5(3) . .
C44 C43 H43A 110.8 . .
C42 C43 H43A 110.8 . .
C44 C43 H43B 110.8 . .
C42 C43 H43B 110.9 . .
H43A C43 H43B 108.9 . .
O5 C44 C43 103.3(3) . .
O5 C44 H44A 111.1 . .
C43 C44 H44A 111.1 . .
O5 C44 H44B 111.1 . .
C43 C44 H44B 111.1 . .
H44A C44 H44B 109.1 . .
C1A C1A C2A 114.2(3) 2_577 .
C1A C1A H1A1 108.7 2_577 .
C2A C1A H1A1 108.7 . .
C1A C1A H1A2 108.7 2_577 .
C2A C1A H1A2 108.7 . .
H1A1 C1A H1A2 107.6 . .
C3A C2A C1A 112.6(3) . .
C3A C2A H2A1 109.1 . .
C1A C2A H2A1 109.1 . .
C3A C2A H2A2 109.1 . .
C1A C2A H2A2 109.1 . .
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 C13 111.53(17) . .
N B C7 101.63(16) . .
C13 B C7 113.92(17) . .
N B C19 110.13(17) . .
C13 B C19 102.89(17) . .
C7 B C19 116.98(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo O2 2.0935(14) .
Mo O4 2.0946(14) .
Mo O3 2.0984(14) .
Mo O1 2.1098(14) .
Mo Mo 2.1153(4) 2_666
O1 C1 1.270(3) .
O2 C1 1.268(3) 2_666
O3 C25 1.277(3) .
O4 C25 1.272(3) 2_666
O5 C44 1.424(4) .
O5 C41 1.427(3) .
F1 C8 1.350(3) .
F2 C9 1.347(3) .
F3 C10 1.342(3) .
F4 C11 1.342(3) .
F5 C12 1.351(3) .
F6 C14 1.352(3) .
F7 C15 1.350(3) .
F8 C16 1.346(3) .
F9 C17 1.342(3) .
F10 C18 1.353(3) .
F11 C20 1.354(2) .
F12 C21 1.342(3) .
F13 C22 1.340(3) .
F14 C23 1.342(3) .
F15 C24 1.349(3) .
N C5 1.343(3) .
N C4 1.351(3) .
N B 1.624(3) .
C1 O2 1.268(3) 2_666
C1 C2 1.486(3) .
C2 C3 1.388(3) .
C2 C6 1.390(3) .
C3 C4 1.371(3) .
C3 H3 0.95 .
C4 H4 0.95 .
C5 C6 1.369(3) .
C5 H5 0.95 .
C6 H6 0.95 .
C7 C12 1.384(3) .
C7 C8 1.394(3) .
C7 B 1.643(3) .
C8 C9 1.380(3) .
C9 C10 1.365(3) .
C10 C11 1.373(4) .
C11 C12 1.379(3) .
C13 C14 1.379(3) .
C13 C18 1.405(3) .
C13 B 1.637(3) .
C14 C15 1.386(3) .
C15 C16 1.366(4) .
C16 C17 1.374(4) .
C17 C18 1.370(3) .
C19 C24 1.386(3) .
C19 C20 1.397(3) .
C19 B 1.648(3) .
C20 C21 1.376(3) .
C21 C22 1.374(3) .
C22 C23 1.380(4) .
C23 C24 1.379(3) .
C25 O4 1.272(3) 2_666
C25 C26 1.490(3) .
C26 C31 1.411(3) .
C26 C27 1.412(3) .
C27 C28 1.380(3) .
C27 C32 1.521(3) .
C28 C29 1.389(4) .
C28 H28 0.95 .
C29 C30 1.392(4) .
C29 C35 1.516(4) .
C30 C31 1.383(3) .
C30 H30 0.95 .
C31 C38 1.530(3) .
C32 C33 1.517(4) .
C32 C34 1.528(4) .
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 1.503(5) .
C35 C37 1.562(7) .
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 C40A 1.486(8) .
C38 C40 1.493(4) .
C38 C39 1.530(4) .
C38 C39A 1.534(8) .
C38 H38 1 .
C38 H38A 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 .
C39A H39D 0.98 .
C39A H39E 0.98 .
C39A H39F 0.98 .
C40A H40D 0.98 .
C40A H40E 0.98 .
C40A H40F 0.98 .
C41 C42 1.510(5) .
C41 H41A 0.99 .
C41 H41B 0.99 .
C42 C43 1.521(5) .
C42 H42A 0.99 .
C42 H42B 0.99 .
C43 C44 1.513(5) .
C43 H43A 0.99 .
C43 H43B 0.99 .
C44 H44A 0.99 .
C44 H44B 0.99 .
C1A C1A 1.514(6) 2_577
C1A C2A 1.527(4) .
C1A H1A1 0.99 .
C1A H1A2 0.99 .
C2A C3A 1.526(5) .
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
O4 Mo O1 C1 88.41(14) . .
O3 Mo O1 C1 -94.58(14) . .
Mo Mo O1 C1 -3.82(14) 2_666 .
O4 Mo O2 C1 -94.45(14) . 2_666
O3 Mo O2 C1 88.44(14) . 2_666
Mo Mo O2 C1 -2.20(14) 2_666 2_666
O2 Mo O3 C25 -95.75(14) . .
O1 Mo O3 C25 87.53(14) . .
Mo Mo O3 C25 -4.15(14) 2_666 .
O2 Mo O4 C25 91.65(14) . 2_666
O1 Mo O4 C25 -91.65(14) . 2_666
Mo Mo O4 C25 0.01(14) 2_666 2_666
Mo O1 C1 O2 6.7(3) . 2_666
Mo O1 C1 C2 -169.00(14) . .
O2 C1 C2 C3 175.51(18) 2_666 .
O1 C1 C2 C3 -8.5(3) . .
O2 C1 C2 C6 -7.6(3) 2_666 .
O1 C1 C2 C6 168.37(19) . .
C6 C2 C3 C4 -4.1(3) . .
C1 C2 C3 C4 172.86(19) . .
C5 N C4 C3 4.6(3) . .
B N C4 C3 -179.21(19) . .
C2 C3 C4 N -0.2(3) . .
C4 N C5 C6 -4.7(3) . .
B N C5 C6 179.30(19) . .
N C5 C6 C2 0.4(3) . .
C3 C2 C6 C5 4.0(3) . .
C1 C2 C6 C5 -172.99(19) . .
C12 C7 C8 F1 -176.41(18) . .
B C7 C8 F1 -4.2(3) . .
C12 C7 C8 C9 2.6(3) . .
B C7 C8 C9 174.9(2) . .
F1 C8 C9 F2 -1.2(3) . .
C7 C8 C9 F2 179.77(19) . .
F1 C8 C9 C10 178.6(2) . .
C7 C8 C9 C10 -0.4(3) . .
F2 C9 C10 F3 -0.6(3) . .
C8 C9 C10 F3 179.6(2) . .
F2 C9 C10 C11 178.1(2) . .
C8 C9 C10 C11 -1.7(3) . .
F3 C10 C11 F4 1.6(4) . .
C9 C10 C11 F4 -177.1(2) . .
F3 C10 C11 C12 -179.8(2) . .
C9 C10 C11 C12 1.5(4) . .
F4 C11 C12 F5 1.6(3) . .
C10 C11 C12 F5 -177.0(2) . .
F4 C11 C12 C7 179.5(2) . .
C10 C11 C12 C7 0.9(4) . .
C8 C7 C12 F5 174.92(19) . .
B C7 C12 F5 3.2(3) . .
C8 C7 C12 C11 -2.9(3) . .
B C7 C12 C11 -174.6(2) . .
C18 C13 C14 F6 -177.32(19) . .
B C13 C14 F6 -5.0(3) . .
C18 C13 C14 C15 2.7(3) . .
B C13 C14 C15 174.9(2) . .
F6 C14 C15 F7 -1.0(3) . .
C13 C14 C15 F7 179.0(2) . .
F6 C14 C15 C16 178.3(2) . .
C13 C14 C15 C16 -1.7(4) . .
F7 C15 C16 F8 0.2(4) . .
C14 C15 C16 F8 -179.0(2) . .
F7 C15 C16 C17 179.1(2) . .
C14 C15 C16 C17 -0.1(4) . .
F8 C16 C17 F9 -0.3(4) . .
C15 C16 C17 F9 -179.3(2) . .
F8 C16 C17 C18 179.6(2) . .
C15 C16 C17 C18 0.7(4) . .
F9 C17 C18 F10 0.0(4) . .
C16 C17 C18 F10 -179.9(2) . .
F9 C17 C18 C13 -179.6(2) . .
C16 C17 C18 C13 0.5(4) . .
C14 C13 C18 F10 178.4(2) . .
B C13 C18 F10 5.0(3) . .
C14 C13 C18 C17 -2.1(3) . .
B C13 C18 C17 -175.5(2) . .
C24 C19 C20 F11 178.22(18) . .
B C19 C20 F11 7.4(3) . .
C24 C19 C20 C21 -0.8(3) . .
B C19 C20 C21 -171.6(2) . .
F11 C20 C21 F12 1.4(3) . .
C19 C20 C21 F12 -179.5(2) . .
F11 C20 C21 C22 -178.6(2) . .
C19 C20 C21 C22 0.4(4) . .
F12 C21 C22 F13 -1.0(3) . .
C20 C21 C22 F13 179.0(2) . .
F12 C21 C22 C23 179.8(2) . .
C20 C21 C22 C23 -0.2(4) . .
F13 C22 C23 F14 -0.1(4) . .
C21 C22 C23 F14 179.1(2) . .
F13 C22 C23 C24 -178.8(2) . .
C21 C22 C23 C24 0.4(4) . .
F14 C23 C24 F15 -0.8(3) . .
C22 C23 C24 F15 177.9(2) . .
F14 C23 C24 C19 -179.6(2) . .
C22 C23 C24 C19 -0.9(4) . .
C20 C19 C24 F15 -177.70(19) . .
B C19 C24 F15 -7.7(3) . .
C20 C19 C24 C23 1.1(3) . .
B C19 C24 C23 171.1(2) . .
Mo O3 C25 O4 5.2(2) . 2_666
Mo O3 C25 C26 -173.59(14) . .
O4 C25 C26 C31 56.2(3) 2_666 .
O3 C25 C26 C31 -125.0(2) . .
O4 C25 C26 C27 -122.9(2) 2_666 .
O3 C25 C26 C27 55.9(3) . .
C31 C26 C27 C28 0.7(4) . .
C25 C26 C27 C28 179.9(2) . .
C31 C26 C27 C32 -175.4(2) . .
C25 C26 C27 C32 3.7(3) . .
C26 C27 C28 C29 1.0(4) . .
C32 C27 C28 C29 177.2(3) . .
C27 C28 C29 C30 -1.4(5) . .
C27 C28 C29 C35 177.3(3) . .
C28 C29 C30 C31 0.0(5) . .
C35 C29 C30 C31 -178.7(3) . .
C29 C30 C31 C26 1.7(4) . .
C29 C30 C31 C38 -179.6(3) . .
C27 C26 C31 C30 -2.0(4) . .
C25 C26 C31 C30 178.8(2) . .
C27 C26 C31 C38 179.3(2) . .
C25 C26 C31 C38 0.2(4) . .
C28 C27 C32 C33 30.2(3) . .
C26 C27 C32 C33 -153.7(2) . .
C28 C27 C32 C34 -94.1(3) . .
C26 C27 C32 C34 82.0(3) . .
C28 C29 C35 C36 49.8(5) . .
C30 C29 C35 C36 -131.6(4) . .
C28 C29 C35 C37 -73.1(4) . .
C30 C29 C35 C37 105.6(4) . .
C30 C31 C38 C40A 83.9(9) . .
C26 C31 C38 C40A -97.5(9) . .
C30 C31 C38 C40 -112.0(3) . .
C26 C31 C38 C40 66.7(3) . .
C30 C31 C38 C39 16.1(4) . .
C26 C31 C38 C39 -165.2(3) . .
C30 C31 C38 C39A -46.5(8) . .
C26 C31 C38 C39A 132.1(8) . .
C44 O5 C41 C42 39.8(3) . .
O5 C41 C42 C43 -20.6(4) . .
C41 C42 C43 C44 -4.4(4) . .
C41 O5 C44 C43 -42.3(3) . .
C42 C43 C44 O5 27.9(4) . .
C1A C1A C2A C3A 179.3(3) 2_577 .
C5 N B C13 -127.52(19) . .
C4 N B C13 56.5(2) . .
C5 N B C7 110.7(2) . .
C4 N B C7 -65.3(2) . .
C5 N B C19 -13.9(3) . .
C4 N B C19 170.08(17) . .
C14 C13 B N 13.3(3) . .
C18 C13 B N -174.66(18) . .
C14 C13 B C7 127.6(2) . .
C18 C13 B C7 -60.3(3) . .
C14 C13 B C19 -104.8(2) . .
C18 C13 B C19 67.3(2) . .
C12 C7 B N 104.4(2) . .
C8 C7 B N -66.8(2) . .
C12 C7 B C13 -15.6(3) . .
C8 C7 B C13 173.12(18) . .
C12 C7 B C19 -135.6(2) . .
C8 C7 B C19 53.1(3) . .
C24 C19 B N 133.1(2) . .
C20 C19 B N -57.4(2) . .
C24 C19 B C13 -107.9(2) . .
C20 C19 B C13 61.6(2) . .
C24 C19 B C7 17.8(3) . .
C20 C19 B C7 -172.71(18) . .
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 0.500 0.000 0.500 191 29 ' '
