#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:08:05 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180530 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/99/7219917.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_7219917
loop_
_publ_author_name
'Lodinský, Jakub'
'Vinklárek, Jaromír'
'Dostál, Libor'
'R°užičková, Zdeňka'
'Honzíček, Jan'
_publ_section_title
;
 Stabilization of η3-indenyl compounds by sterically demanding
 N,N-chelating ligands in the molybdenum coordination sphere
;
_journal_issue                   34
_journal_name_full               'RSC Adv.'
_journal_page_first              27140
_journal_paper_doi               10.1039/C5RA01450F
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety
'2(C27 H23 Mo N2 O2), C14 H13 N2, 3(B F4), C H2 Cl2'
_chemical_formula_sum            'C69 H61 B3 Cl2 F12 Mo2 N6 O4'
_chemical_formula_weight         1561.44
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-21 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.422(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.7282(4)
_cell_length_b                   19.5668(7)
_cell_length_c                   20.1671(4)
_cell_measurement_reflns_used    31037
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     6674.7(3)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_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  0.0701
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30975
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         3.012
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       block
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.002
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7625
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0352P)²+46.0025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1361
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5462
_reflns_number_total             7625
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ra01450f1.cif
_cod_data_source_block           shelxl
_cod_database_code               7219917
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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
Mo1 Mo 0.20216(2) 0.04776(2) 0.67773(2) 0.02223(11) Uani 1 1 d . . .
Cl1 Cl 0.42232(9) 0.32393(8) 0.18838(9) 0.0564(4) Uani 1 1 d . . .
N3 N 0.28529(19) 0.08886(18) 0.63339(19) 0.0226(7) Uani 1 1 d . . .
F1 F 0.4173(3) 0.1924(3) 0.3381(2) 0.1161(18) Uani 1 1 d . U .
N2 N 0.27350(19) -0.04232(19) 0.67203(18) 0.0245(7) Uani 1 1 d . . .
C1 C 0.1026(2) 0.0613(2) 0.5506(2) 0.0253(9) Uani 1 1 d . . .
N1 N 0.4695(2) 0.14484(19) 0.7997(2) 0.0306(8) Uani 1 1 d . . .
H1 H 0.4794 0.1819 0.7823 0.037 Uiso 0.5 1 d R U P
C33 C 0.4833(3) 0.0837(2) 0.7756(2) 0.0310(10) Uani 1 1 d . . .
C15 C 0.3358(3) -0.0840(2) 0.5946(2) 0.0300(10) Uani 1 1 d . . .
C22 C 0.3122(2) 0.0380(2) 0.6034(2) 0.0230(9) Uani 1 1 d . . .
C18 C 0.3476(2) 0.0507(3) 0.5554(2) 0.0290(9) Uani 1 1 d . . .
C21 C 0.2985(2) 0.1536(2) 0.6196(3) 0.0288(10) Uani 1 1 d . . .
C23 C 0.3063(2) -0.0312(2) 0.6234(2) 0.0244(9) Uani 1 1 d . . .
C9 C 0.1044(3) -0.0638(2) 0.5317(3) 0.0315(10) Uani 1 1 d . . .
F2 F 0.4142(2) 0.22635(17) 0.4430(2) 0.0659(10) Uani 1 1 d . . .
F3 F 0.5285(2) 0.21186(18) 0.4353(2) 0.0644(10) Uani 1 1 d . . .
C12 C 0.2748(3) -0.1071(2) 0.6960(2) 0.0310(10) Uani 1 1 d . . .
C6 C 0.1196(3) 0.0749(2) 0.4895(2) 0.0297(10) Uani 1 1 d . . .
C14 C 0.3351(3) -0.1508(3) 0.6207(3) 0.0405(12) Uani 1 1 d . . .
H14 H 0.3536 -0.1873 0.6029 0.049 Uiso 1 1 d R U .
O2 O 0.2444(2) 0.1684(2) 0.7877(2) 0.0545(11) Uani 1 1 d . . .
C20 C 0.3359(3) 0.1691(3) 0.5742(3) 0.0364(11) Uani 1 1 d . . .
H20 H 0.3437 0.2144 0.5652 0.044 Uiso 1 1 d R U .
C19 C 0.3588(3) 0.1190(3) 0.5414(3) 0.0341(11) Uani 1 1 d . . .
H19 H 0.3824 0.1297 0.5104 0.041 Uiso 1 1 d R U .
F4 F 0.4540(3) 0.12160(19) 0.4338(3) 0.0794(12) Uani 1 1 d . U .
C8 C 0.1210(3) -0.0487(3) 0.4735(3) 0.0394(12) Uani 1 1 d . . .
H8 H 0.1277 -0.0845 0.4463 0.047 Uiso 1 1 d R U .
C10 C 0.1245(3) 0.1465(3) 0.4651(3) 0.0411(12) Uani 1 1 d . . .
H10A H 0.1608 0.1483 0.4430 0.049 Uiso 1 1 d R U .
H10B H 0.1427 0.1762 0.5070 0.049 Uiso 1 1 d R U .
H10C H 0.0732 0.1611 0.4300 0.049 Uiso 1 1 d R U .
C3 C 0.0806(3) -0.0041(3) 0.6358(3) 0.0321(10) Uani 1 1 d . . .
H3 H 0.0770 -0.0409 0.6633 0.038 Uiso 1 1 d R U .
C2 C 0.0952(2) -0.0071(2) 0.5716(2) 0.0235(9) Uani 1 1 d . . .
C4 C 0.0734(2) 0.0662(3) 0.6503(3) 0.0320(11) Uani 1 1 d . . .
H4 H 0.0586 0.0834 0.6856 0.038 Uiso 1 1 d R U .
C28 C 0.4408(3) 0.1484(3) 0.8488(2) 0.0339(11) Uani 1 1 d . . .
C26 C 0.2206(3) 0.0185(3) 0.7767(3) 0.0404(12) Uani 1 1 d . . .
C5 C 0.0920(2) 0.1061(2) 0.6017(2) 0.0292(10) Uani 1 1 d . . .
H5 H 0.0968 0.1534 0.6024 0.035 Uiso 1 1 d R U .
C27 C 0.2306(3) 0.1256(3) 0.7442(3) 0.0372(11) Uani 1 1 d . . .
C16 C 0.3676(3) -0.0691(3) 0.5438(3) 0.0372(11) Uani 1 1 d . . .
H16 H 0.3844 -0.1046 0.5233 0.045 Uiso 1 1 d R U .
C31 C 0.4665(3) 0.0213(2) 0.8010(3) 0.0335(11) Uani 1 1 d . . .
C32 C 0.4837(3) -0.0407(2) 0.7744(3) 0.0372(11) Uani 1 1 d . . .
H32 H 0.4724 -0.0821 0.7904 0.045 Uiso 1 1 d R U .
C13 C 0.3063(3) -0.1612(3) 0.6711(3) 0.0379(12) Uani 1 1 d . . .
H13 H 0.3077 -0.2049 0.6898 0.046 Uiso 1 1 d R U .
C7 C 0.1287(3) 0.0188(3) 0.4533(3) 0.0376(12) Uani 1 1 d . . .
H7 H 0.1406 0.0257 0.4135 0.045 Uiso 1 1 d R U .
C17 C 0.3732(3) -0.0045(3) 0.5251(3) 0.0363(11) Uani 1 1 d . . .
H17 H 0.3942 0.0045 0.4918 0.044 Uiso 1 1 d R U .
O1 O 0.2287(3) 0.0085(2) 0.8358(2) 0.0645(13) Uani 1 1 d . . .
C25 C 0.2731(3) 0.2132(2) 0.6518(3) 0.0397(12) Uani 1 1 d . . .
H25A H 0.2186 0.2072 0.6420 0.048 Uiso 1 1 d R U .
H25B H 0.2790 0.2552 0.6300 0.048 Uiso 1 1 d R U .
H25C H 0.3048 0.2148 0.7038 0.048 Uiso 1 1 d R U .
C35 C 0.5000 0.2732(4) 0.2500 0.050(2) Uani 1 2 d S T P
H35 H 0.5198 0.2440 0.2227 0.060 Uiso 1 1 d R U .
B1 B 0.4525(4) 0.1883(3) 0.4115(3) 0.0388(13) Uani 1 1 d . . .
C34 C 0.4299(3) 0.2168(3) 0.8750(3) 0.0444(13) Uani 1 1 d . . .
H34A H 0.4241 0.2506 0.8385 0.053 Uiso 1 1 d R U .
H34B H 0.3834 0.2163 0.8837 0.053 Uiso 1 1 d R U .
H34C H 0.4751 0.2277 0.9198 0.053 Uiso 1 1 d R U .
C11 C 0.0929(3) -0.1353(2) 0.5517(3) 0.0461(14) Uani 1 1 d . . .
H11A H 0.0967 -0.1666 0.5167 0.055 Uiso 1 1 d R U .
H11B H 0.0415 -0.1390 0.5510 0.055 Uiso 1 1 d R U .
H11C H 0.1325 -0.1462 0.5999 0.055 Uiso 1 1 d R U .
C30 C 0.4336(3) 0.0254(3) 0.8518(3) 0.0405(12) Uani 1 1 d . . .
H30 H 0.4197 -0.0140 0.8692 0.049 Uiso 1 1 d R U .
C24 C 0.2428(3) -0.1239(3) 0.7503(3) 0.0438(13) Uani 1 1 d . . .
H24A H 0.2727 -0.1005 0.7958 0.053 Uiso 1 1 d R U .
H24B H 0.2462 -0.1723 0.7588 0.053 Uiso 1 1 d R U .
H24C H 0.1885 -0.1098 0.7310 0.053 Uiso 1 1 d R U .
C29 C 0.4217(3) 0.0881(3) 0.8752(3) 0.0416(12) Uani 1 1 d . . .
H29 H 0.4012 0.0909 0.9098 0.050 Uiso 1 1 d R U .
F5 F 0.9716(2) 0.1354(2) 0.2890(2) 0.0792(12) Uani 1 1 d . . .
F6 F 1.0571(3) 0.2164(2) 0.2983(2) 0.0913(15) Uani 1 1 d . . .
B2 B 1.0000 0.1730(4) 0.2500 0.0356(18) Uani 1 2 d S T P
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.049
0 0 1 0.113
0 -1 0 0.094
0 1 1 0.064
-1 0 1 0.072
1 0 -1 0.046
1 0 0 0.108
0 1 0 0.044
-1 -1 1 0.088
1 1 -1 0.033
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
C27 Mo1 C26 69.5(2) . .
C27 Mo1 N2 131.05(17) . .
C26 Mo1 N2 88.52(18) . .
C27 Mo1 N3 87.83(17) . .
C26 Mo1 N3 131.24(18) . .
N2 Mo1 N3 74.44(12) . .
C27 Mo1 C4 89.51(18) . .
C26 Mo1 C4 90.0(2) . .
N2 Mo1 C4 135.18(15) . .
N3 Mo1 C4 133.88(15) . .
C27 Mo1 C5 88.42(19) . .
C26 Mo1 C5 123.0(2) . .
N2 Mo1 C5 138.25(14) . .
N3 Mo1 C5 97.75(14) . .
C4 Mo1 C5 36.13(17) . .
C27 Mo1 C3 122.33(19) . .
C26 Mo1 C3 87.7(2) . .
N2 Mo1 C3 98.74(15) . .
N3 Mo1 C3 139.19(15) . .
C4 Mo1 C3 36.45(17) . .
C5 Mo1 C3 60.36(17) . .
C27 Mo1 C1 119.73(18) . .
C26 Mo1 C1 145.03(18) . .
N2 Mo1 C1 103.50(13) . .
N3 Mo1 C1 83.73(13) . .
C4 Mo1 C1 58.31(15) . .
C5 Mo1 C1 34.97(15) . .
C3 Mo1 C1 58.29(15) . .
C27 Mo1 C2 145.07(18) . .
C26 Mo1 C2 118.72(19) . .
N2 Mo1 C2 83.88(13) . .
N3 Mo1 C2 104.70(13) . .
C4 Mo1 C2 58.17(15) . .
C5 Mo1 C2 57.99(15) . .
C3 Mo1 C2 34.86(15) . .
C1 Mo1 C2 33.79(14) . .
C21 N3 C22 117.3(4) . .
C21 N3 Mo1 129.8(3) . .
C22 N3 Mo1 111.4(3) . .
C12 N2 C23 117.1(4) . .
C12 N2 Mo1 129.6(3) . .
C23 N2 Mo1 111.7(3) . .
C6 C1 C2 121.2(4) . .
C6 C1 C5 131.5(4) . .
C2 C1 C5 107.3(4) . .
C6 C1 Mo1 125.0(3) . .
C2 C1 Mo1 73.4(2) . .
C5 C1 Mo1 65.9(2) . .
C28 N1 C33 121.2(4) . .
C28 N1 H1 119.4 . .
C33 N1 H1 119.4 . .
N1 C33 C31 121.8(4) . .
N1 C33 C33 118.1(3) . 2_656
C31 C33 C33 120.0(3) . 2_656
C23 C15 C14 117.3(4) . .
C23 C15 C16 120.5(4) . .
C14 C15 C16 122.2(4) . .
N3 C22 C18 123.1(4) . .
N3 C22 C23 118.5(4) . .
C18 C22 C23 118.4(4) . .
C19 C18 C22 117.5(4) . .
C19 C18 C17 122.1(4) . .
C22 C18 C17 120.3(4) . .
N3 C21 C20 121.7(4) . .
N3 C21 C25 121.3(4) . .
C20 C21 C25 116.9(4) . .
N2 C23 C15 123.4(4) . .
N2 C23 C22 117.5(4) . .
C15 C23 C22 119.2(4) . .
C8 C9 C2 116.3(4) . .
C8 C9 C11 122.8(5) . .
C2 C9 C11 120.8(5) . .
N2 C12 C13 121.6(4) . .
N2 C12 C24 121.0(4) . .
C13 C12 C24 117.4(4) . .
C7 C6 C1 116.0(4) . .
C7 C6 C10 122.3(4) . .
C1 C6 C10 121.7(4) . .
C13 C14 C15 119.3(5) . .
C13 C14 H14 120.5 . .
C15 C14 H14 120.2 . .
C19 C20 C21 121.0(4) . .
C19 C20 H20 119.2 . .
C21 C20 H20 119.7 . .
C20 C19 C18 119.1(4) . .
C20 C19 H19 120.5 . .
C18 C19 H19 120.3 . .
C9 C8 C7 122.7(5) . .
C9 C8 H8 118.8 . .
C7 C8 H8 118.5 . .
C6 C10 H10A 109.9 . .
C6 C10 H10B 108.9 . .
H10A C10 H10B 109.5 . .
C6 C10 H10C 109.6 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C4 C3 C2 107.3(4) . .
C4 C3 Mo1 70.4(3) . .
C2 C3 Mo1 78.9(2) . .
C4 C3 H3 126.0 . .
C2 C3 H3 126.8 . .
Mo1 C3 H3 116.0 . .
C9 C2 C1 120.8(4) . .
C9 C2 C3 131.1(4) . .
C1 C2 C3 108.1(4) . .
C9 C2 Mo1 125.5(3) . .
C1 C2 Mo1 72.8(2) . .
C3 C2 Mo1 66.2(2) . .
C5 C4 C3 108.6(4) . .
C5 C4 Mo1 72.7(2) . .
C3 C4 Mo1 73.1(3) . .
C5 C4 H4 125.1 . .
C3 C4 H4 126.3 . .
Mo1 C4 H4 120.5 . .
N1 C28 C29 119.7(5) . .
N1 C28 C34 118.6(5) . .
C29 C28 C34 121.8(5) . .
O1 C26 Mo1 172.4(5) . .
C4 C5 C1 108.4(4) . .
C4 C5 Mo1 71.2(3) . .
C1 C5 Mo1 79.2(2) . .
C4 C5 H5 126.4 . .
C1 C5 H5 125.2 . .
Mo1 C5 H5 115.8 . .
O2 C27 Mo1 173.2(5) . .
C17 C16 C15 120.4(4) . .
C17 C16 H16 120.0 . .
C15 C16 H16 119.6 . .
C30 C31 C33 116.8(5) . .
C30 C31 C32 124.5(5) . .
C33 C31 C32 118.7(5) . .
C32 C32 C31 121.2(3) 2_656 .
C32 C32 H32 119.2 2_656 .
C31 C32 H32 119.5 . .
C14 C13 C12 121.2(4) . .
C14 C13 H13 119.6 . .
C12 C13 H13 119.2 . .
C6 C7 C8 123.0(5) . .
C6 C7 H7 118.3 . .
C8 C7 H7 118.7 . .
C16 C17 C18 121.1(4) . .
C16 C17 H17 119.4 . .
C18 C17 H17 119.5 . .
C21 C25 H25A 108.7 . .
C21 C25 H25B 110.2 . .
H25A C25 H25B 109.5 . .
C21 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
Cl1 C35 Cl1 111.3(4) . 2_655
Cl1 C35 H35 109.4 . .
Cl1 C35 H35 109.3 2_655 .
F1 B1 F2 111.9(6) . .
F1 B1 F3 108.0(5) . .
F2 B1 F3 109.1(5) . .
F1 B1 F4 110.4(5) . .
F2 B1 F4 107.9(4) . .
F3 B1 F4 109.4(5) . .
C28 C34 H34A 109.6 . .
C28 C34 H34B 109.3 . .
H34A C34 H34B 109.5 . .
C28 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C9 C11 H11A 109.6 . .
C9 C11 H11B 108.9 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.9 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.4 . .
C29 C30 C31 119.4(5) . .
C29 C30 H30 119.9 . .
C31 C30 H30 120.6 . .
C12 C24 H24A 110.0 . .
C12 C24 H24B 109.3 . .
H24A C24 H24B 109.5 . .
C12 C24 H24C 109.1 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C30 C29 C28 121.1(5) . .
C30 C29 H29 119.6 . .
C28 C29 H29 119.3 . .
F5 B2 F5 113.6(7) 2_755 .
F5 B2 F6 111.6(3) 2_755 .
F5 B2 F6 107.7(2) . .
F5 B2 F6 107.7(2) 2_755 2_755
F5 B2 F6 111.6(3) . 2_755
F6 B2 F6 104.4(6) . 2_755
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 C27 1.945(5) .
Mo1 C26 1.958(5) .
Mo1 N2 2.244(4) .
Mo1 N3 2.250(3) .
Mo1 C4 2.260(4) .
Mo1 C5 2.279(4) .
Mo1 C3 2.296(4) .
Mo1 C1 2.453(4) .
Mo1 C2 2.462(4) .
Cl1 C35 1.759(4) .
N3 C21 1.343(6) .
N3 C22 1.368(5) .
F1 B1 1.341(7) .
N2 C12 1.354(6) .
N2 C23 1.380(5) .
C1 C6 1.423(6) .
C1 C2 1.428(6) .
C1 C5 1.431(6) .
N1 C28 1.315(6) .
N1 C33 1.356(6) .
N1 H1 0.8600 .
C33 C31 1.411(7) .
C33 C33 1.420(10) 2_656
C15 C23 1.409(6) .
C15 C14 1.410(7) .
C15 C16 1.419(7) .
C22 C18 1.412(6) .
C22 C23 1.431(6) .
C18 C19 1.400(7) .
C18 C17 1.421(7) .
C21 C20 1.404(7) .
C21 C25 1.507(6) .
C9 C8 1.369(7) .
C9 C2 1.423(6) .
C9 C11 1.498(7) .
F2 B1 1.364(7) .
F3 B1 1.372(7) .
C12 C13 1.405(7) .
C12 C24 1.495(7) .
C6 C7 1.369(7) .
C6 C10 1.503(7) .
C14 C13 1.354(7) .
C14 H14 0.9299 .
O2 C27 1.160(6) .
C20 C19 1.350(7) .
C20 H20 0.9301 .
C19 H19 0.9298 .
F4 B1 1.376(7) .
C8 C7 1.409(8) .
C8 H8 0.9302 .
C10 H10A 0.9601 .
C10 H10B 0.9599 .
C10 H10C 0.9600 .
C3 C4 1.425(7) .
C3 C2 1.434(6) .
C3 H3 0.9299 .
C4 C5 1.408(7) .
C4 H4 0.9302 .
C28 C29 1.403(7) .
C28 C34 1.487(7) .
C26 O1 1.152(6) .
C5 H5 0.9299 .
C16 C17 1.337(7) .
C16 H16 0.9301 .
C31 C30 1.405(7) .
C31 C32 1.417(7) .
C32 C32 1.362(10) 2_656
C32 H32 0.9299 .
C13 H13 0.9300 .
C7 H7 0.9301 .
C17 H17 0.9301 .
C25 H25A 0.9601 .
C25 H25B 0.9601 .
C25 H25C 0.9600 .
C35 Cl1 1.759(4) 2_655
C35 H35 0.9699 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C11 H11A 0.9597 .
C11 H11B 0.9603 .
C11 H11C 0.9600 .
C30 C29 1.367(8) .
C30 H30 0.9300 .
C24 H24A 0.9600 .
C24 H24B 0.9599 .
C24 H24C 0.9600 .
C29 H29 0.9301 .
F5 B2 1.343(6) .
F6 B2 1.385(6) .
B2 F5 1.343(6) 2_755
B2 F6 1.385(6) 2_755
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
C25 H25C O2 0.96 2.57 3.137(7) 117.9 .
C35 H35 F1 0.97 2.27 3.227(6) 169.0 2_655
C24 H24A O1 0.96 2.54 3.184(7) 124.6 .
