#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/05/7010505.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_7010505
loop_
_publ_author_name
'Adams, Christopher J.'
'Anderson, Kirsty M.'
'Bartlett, Ian M.'
'Connelly, Neil G.'
'Orpen, A. Guy'
'Paget, Timothy J.'
'Phetmung, Hirihattaya'
'Smith, David W.'
_publ_section_title
;
 Molybdenum-based alkyne--isocyanide coupling reactions: synthesis of a
 reactive diiminometallacyclopentene complex
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1284
_journal_paper_doi               10.1039/b010018h
_journal_year                    2001
_chemical_formula_sum            'C37.09 H42.09 B Cl2.1 F4 Mo N3'
_chemical_formula_weight         786.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.043(18)
_cell_angle_beta                 90.989(19)
_cell_angle_gamma                92.729(19)
_cell_formula_units_Z            2
_cell_length_a                   8.269(2)
_cell_length_b                   14.598(3)
_cell_length_c                   15.379(3)
_cell_measurement_reflns_used    105
_cell_measurement_temperature    173(2)
_cell_volume                     1805.7(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens CCD area detector'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15784
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  0.862083
_exptl_absorpt_correction_T_min  0.685690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             809
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         6344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0580P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                5052
_reflns_number_total             6344
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b010018h.txt
_cod_data_source_block           7(8)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C37.09 H42.09 B Cl2.10 F4 Mo N3'
_cod_database_code               7010505
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
Mo1 Mo 0.23955(3) 0.309528(15) 0.296984(15) 0.03685(9) Uani 1 1 d . . .
Cl1 Cl 0.49623(9) 0.39773(5) 0.35603(6) 0.0602(2) Uani 1 1 d . A .
N1 N 0.2607(3) 0.45314(17) 0.16225(19) 0.0555(7) Uani 1 1 d . . .
N2 N 0.4259(3) 0.15176(18) 0.37653(16) 0.0484(6) Uani 1 1 d . . .
N3 N 0.0208(3) 0.15291(16) 0.15455(15) 0.0449(6) Uani 1 1 d . . .
C1 C -0.0372(3) 0.29965(18) 0.34531(17) 0.0386(6) Uani 1 1 d . A .
C2 C 0.0692(3) 0.2915(2) 0.41718(18) 0.0433(7) Uani 1 1 d . A .
C3 C 0.1661(3) 0.3772(2) 0.4431(2) 0.0534(8) Uani 1 1 d . A .
C4 C 0.1228(4) 0.4370(2) 0.3860(2) 0.0530(8) Uani 1 1 d . A .
C5 C -0.0029(3) 0.38832(19) 0.3251(2) 0.0455(7) Uani 1 1 d . A .
C6 C -0.1805(3) 0.2348(2) 0.3126(2) 0.0498(7) Uani 1 1 d . . .
H6A H -0.2703 0.2512 0.3530 0.075 Uiso 1 1 calc R A .
H6B H -0.1528 0.1698 0.3108 0.075 Uiso 1 1 calc R . .
H6C H -0.2128 0.2405 0.2525 0.075 Uiso 1 1 calc R . .
C7 C 0.0578(4) 0.2145(2) 0.4661(2) 0.0587(8) Uani 1 1 d . . .
H7A H -0.0304 0.2255 0.5083 0.088 Uiso 1 1 calc R A .
H7B H 0.1602 0.2131 0.4987 0.088 Uiso 1 1 calc R . .
H7C H 0.0362 0.1541 0.4234 0.088 Uiso 1 1 calc R . .
C8 C 0.2730(4) 0.4035(3) 0.5256(2) 0.0825(13) Uani 1 1 d . . .
H8A H 0.3233 0.3473 0.5359 0.124 Uiso 1 1 calc R A .
H8B H 0.2080 0.4303 0.5770 0.124 Uiso 1 1 calc R . .
H8C H 0.3575 0.4502 0.5180 0.124 Uiso 1 1 calc R . .
C9 C 0.1824(4) 0.5385(2) 0.3983(3) 0.0800(12) Uani 1 1 d . . .
H9A H 0.1380 0.5760 0.4528 0.120 Uiso 1 1 calc R A .
H9B H 0.1471 0.5624 0.3469 0.120 Uiso 1 1 calc R . .
H9C H 0.3010 0.5430 0.4033 0.120 Uiso 1 1 calc R . .
C10 C -0.1012(4) 0.4263(2) 0.2597(2) 0.0635(9) Uani 1 1 d . . .
H10A H -0.2092 0.4394 0.2831 0.095 Uiso 1 1 calc R A .
H10B H -0.1110 0.3798 0.2027 0.095 Uiso 1 1 calc R . .
H10C H -0.0475 0.4846 0.2506 0.095 Uiso 1 1 calc R . .
C11 C 0.2447(3) 0.4034(2) 0.2105(2) 0.0476(7) Uani 1 1 d . A .
C12 C 0.2816(4) 0.5022(2) 0.0924(3) 0.0649(10) Uani 1 1 d . A .
C13 C 0.3715(5) 0.5851(3) 0.1122(3) 0.0803(12) Uani 1 1 d . . .
C14 C 0.4014(5) 0.6286(3) 0.0384(4) 0.0957(15) Uani 1 1 d . A .
H14A H 0.4637 0.6864 0.0464 0.115 Uiso 1 1 calc R . .
C15 C 0.3371(6) 0.5840(4) -0.0434(4) 0.0986(16) Uani 1 1 d . . .
H15A H 0.3579 0.6126 -0.0920 0.118 Uiso 1 1 calc R A .
C16 C 0.2458(5) 0.5019(3) -0.0604(3) 0.0844(12) Uani 1 1 d . A .
H16A H 0.2045 0.4757 -0.1193 0.101 Uiso 1 1 calc R . .
C17 C 0.2123(5) 0.4559(3) 0.0077(3) 0.0707(10) Uani 1 1 d . . .
C18 C 0.1193(5) 0.3647(3) -0.0060(3) 0.0799(11) Uani 1 1 d . A .
H18A H 0.0292 0.3705 0.0350 0.120 Uiso 1 1 calc R . .
H18B H 0.1903 0.3166 0.0055 0.120 Uiso 1 1 calc R . .
H18C H 0.0768 0.3464 -0.0677 0.120 Uiso 1 1 calc R . .
C19 C 0.4407(5) 0.6269(3) 0.2028(4) 0.1030(16) Uani 1 1 d . A .
H19A H 0.3541 0.6529 0.2421 0.155 Uiso 1 1 calc R . .
H19B H 0.5217 0.6772 0.1996 0.155 Uiso 1 1 calc R . .
H19C H 0.4921 0.5781 0.2265 0.155 Uiso 1 1 calc R . .
C20 C 0.3463(3) 0.2033(2) 0.35138(18) 0.0439(7) Uani 1 1 d . A .
C21 C 0.5400(3) 0.0926(2) 0.4024(2) 0.0513(7) Uani 1 1 d . A .
C22 C 0.5753(4) 0.0108(2) 0.3396(3) 0.0639(9) Uani 1 1 d . . .
C23 C 0.6950(4) -0.0427(3) 0.3650(3) 0.0771(11) Uani 1 1 d . A .
H23A H 0.7245 -0.0985 0.3247 0.092 Uiso 1 1 calc R . .
C24 C 0.7703(5) -0.0160(4) 0.4466(4) 0.0874(14) Uani 1 1 d . . .
H24A H 0.8520 -0.0536 0.4620 0.105 Uiso 1 1 calc R A .
C25 C 0.7323(5) 0.0629(4) 0.5072(3) 0.0810(13) Uani 1 1 d . A .
H25A H 0.7857 0.0785 0.5642 0.097 Uiso 1 1 calc R . .
C26 C 0.6144(4) 0.1219(3) 0.4860(2) 0.0635(9) Uani 1 1 d . . .
C27 C 0.5751(5) 0.2114(3) 0.5485(3) 0.0854(12) Uani 1 1 d . A .
H27A H 0.5889 0.2637 0.5185 0.128 Uiso 1 1 calc R . .
H27B H 0.6478 0.2229 0.6013 0.128 Uiso 1 1 calc R . .
H27C H 0.4626 0.2066 0.5668 0.128 Uiso 1 1 calc R . .
C28 C 0.4926(6) -0.0172(3) 0.2507(3) 0.0994(15) Uani 1 1 d . A .
H28A H 0.4898 0.0375 0.2238 0.149 Uiso 1 1 calc R . .
H28B H 0.3818 -0.0410 0.2572 0.149 Uiso 1 1 calc R . .
H28C H 0.5517 -0.0666 0.2122 0.149 Uiso 1 1 calc R . .
C29 C 0.0998(3) 0.20903(19) 0.20444(18) 0.0398(6) Uani 1 1 d . A .
C30 C -0.0789(3) 0.0742(2) 0.11041(19) 0.0447(7) Uani 1 1 d . A .
C31 C -0.1843(4) 0.0833(2) 0.0419(2) 0.0538(8) Uani 1 1 d . . .
C32 C -0.2805(4) 0.0021(3) 0.0012(2) 0.0649(10) Uani 1 1 d . A .
H32A H -0.3540 0.0045 -0.0463 0.078 Uiso 1 1 calc R . .
C33 C -0.2697(4) -0.0801(3) 0.0291(3) 0.0696(10) Uani 1 1 d . . .
H33A H -0.3348 -0.1341 0.0003 0.084 Uiso 1 1 calc R A .
C34 C -0.1669(4) -0.0854(2) 0.0978(2) 0.0659(9) Uani 1 1 d . A .
H34A H -0.1630 -0.1429 0.1168 0.079 Uiso 1 1 calc R . .
C35 C -0.0680(4) -0.0087(2) 0.1403(2) 0.0529(8) Uani 1 1 d . . .
C36 C 0.0464(5) -0.0150(3) 0.2143(3) 0.0748(10) Uani 1 1 d . A .
H36A H 0.0079 0.0217 0.2708 0.112 Uiso 1 1 calc R . .
H36B H 0.1541 0.0101 0.2030 0.112 Uiso 1 1 calc R . .
H36C H 0.0524 -0.0810 0.2177 0.112 Uiso 1 1 calc R . .
C37 C -0.1952(5) 0.1733(3) 0.0142(3) 0.0780(11) Uani 1 1 d . A .
H37A H -0.0874 0.1949 -0.0009 0.117 Uiso 1 1 calc R . .
H37B H -0.2371 0.2206 0.0631 0.117 Uiso 1 1 calc R . .
H37C H -0.2684 0.1643 -0.0382 0.117 Uiso 1 1 calc R . .
Cl99 Cl 0.42751(12) 0.23695(6) 0.17967(7) 0.0444(3) Uani 0.906(2) 1 d P A 1
C99 C 0.458(7) 0.262(3) 0.191(4) 0.0444(3) Uani 0.094(2) 1 d P A 2
H99A H 0.5580 0.3051 0.2051 0.053 Uiso 0.094(2) 1 calc PR A 2
Cl3 Cl 0.4994(10) 0.1435(6) 0.1800(5) 0.057(3) Uani 0.094(2) 1 d P A 2
Cl2 Cl 0.3666(12) 0.2619(6) 0.0777(5) 0.064(3) Uani 0.094(2) 1 d P A 2
B1 B 1.024(3) 0.268(2) 0.7201(12) 0.071(4) Uani 0.549(6) 1 d P B 1
F1 F 0.9360(16) 0.2270(7) 0.6839(7) 0.177(5) Uani 0.549(6) 1 d P B 1
F2 F 0.9815(7) 0.3555(4) 0.7783(3) 0.0949(18) Uani 0.549(6) 1 d P B 1
F3 F 1.1468(11) 0.2411(5) 0.7840(4) 0.091(2) Uani 0.549(6) 1 d P B 1
F4 F 1.1604(8) 0.3142(6) 0.6748(3) 0.135(3) Uani 0.549(6) 1 d P B 1
B1' B 1.066(4) 0.277(3) 0.7421(17) 0.071(4) Uani 0.451(6) 1 d P B 2
F1' F 1.1609(15) 0.2458(10) 0.7463(16) 0.254(11) Uani 0.451(6) 1 d P B 2
F2' F 0.9804(13) 0.1838(6) 0.6617(4) 0.097(3) Uani 0.451(6) 1 d P B 2
F3' F 0.9145(9) 0.2456(5) 0.7906(5) 0.124(3) Uani 0.451(6) 1 d P B 2
F4' F 0.9890(17) 0.3313(8) 0.6969(13) 0.247(8) Uani 0.451(6) 1 d P B 2
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'
N N 0.0061 0.0033 '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'
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
_geom_angle_publ_flag
C29 Mo1 C11 91.49(11) . . ?
C29 Mo1 C20 91.84(10) . . ?
C11 Mo1 C20 151.15(11) . . ?
C29 Mo1 C4 120.87(10) . . ?
C11 Mo1 C4 79.87(12) . . ?
C20 Mo1 C4 122.02(12) . . ?
C29 Mo1 C3 125.52(10) . . ?
C11 Mo1 C3 114.25(12) . . ?
C20 Mo1 C3 86.58(12) . . ?
C4 Mo1 C3 35.58(12) . . ?
C29 Mo1 C5 85.23(10) . . ?
C11 Mo1 C5 75.95(10) . . ?
C20 Mo1 C5 132.89(10) . . ?
C4 Mo1 C5 35.78(10) . . ?
C3 Mo1 C5 58.86(11) . . ?
C29 Mo1 C2 92.30(10) . . ?
C11 Mo1 C2 133.22(10) . . ?
C20 Mo1 C2 75.24(10) . . ?
C4 Mo1 C2 58.59(11) . . ?
C3 Mo1 C2 34.98(10) . . ?
C5 Mo1 C2 57.98(10) . . ?
C29 Mo1 C1 69.30(9) . . ?
C11 Mo1 C1 106.53(10) . . ?
C20 Mo1 C1 101.44(10) . . ?
C4 Mo1 C1 58.18(9) . . ?
C3 Mo1 C1 57.86(9) . . ?
C5 Mo1 C1 34.37(9) . . ?
C2 Mo1 C1 34.49(9) . . ?
C29 Mo1 Cl1 153.67(7) . . ?
C11 Mo1 Cl1 82.76(8) . . ?
C20 Mo1 Cl1 81.64(8) . . ?
C4 Mo1 Cl1 83.51(8) . . ?
C3 Mo1 Cl1 79.76(7) . . ?
C5 Mo1 Cl1 117.78(7) . . ?
C2 Mo1 Cl1 110.36(7) . . ?
C1 Mo1 Cl1 136.95(6) . . ?
C29 Mo1 C99 83.5(11) . . ?
C11 Mo1 C99 73.0(13) . . ?
C20 Mo1 C99 79.0(13) . . ?
C4 Mo1 C99 144.0(12) . . ?
C3 Mo1 C99 148.2(12) . . ?
C5 Mo1 C99 146.5(14) . . ?
C2 Mo1 C99 153.7(13) . . ?
C1 Mo1 C99 152.8(12) . . ?
Cl1 Mo1 C99 70.2(11) . . ?
C29 Mo1 Cl99 73.88(8) . . ?
C11 Mo1 Cl99 76.91(8) . . ?
C20 Mo1 Cl99 76.54(8) . . ?
C4 Mo1 Cl99 152.85(8) . . ?
C3 Mo1 Cl99 155.11(8) . . ?
C5 Mo1 Cl99 145.05(8) . . ?
C2 Mo1 Cl99 148.04(7) . . ?
C1 Mo1 Cl99 143.05(6) . . ?
Cl1 Mo1 Cl99 79.80(3) . . ?
C99 Mo1 Cl99 10.1(11) . . ?
C11 N1 C12 171.5(3) . . ?
C20 N2 C21 173.0(3) . . ?
C29 N3 C30 166.7(3) . . ?
C5 C1 C2 108.2(2) . . ?
C5 C1 C6 126.2(3) . . ?
C2 C1 C6 124.4(3) . . ?
C5 C1 Mo1 70.13(14) . . ?
C2 C1 Mo1 71.62(14) . . ?
C6 C1 Mo1 133.88(18) . . ?
C3 C2 C1 107.9(3) . . ?
C3 C2 C7 126.3(3) . . ?
C1 C2 C7 125.0(3) . . ?
C3 C2 Mo1 70.50(16) . . ?
C1 C2 Mo1 73.89(15) . . ?
C7 C2 Mo1 129.7(2) . . ?
C4 C3 C2 108.0(3) . . ?
C4 C3 C8 126.8(3) . . ?
C2 C3 C8 124.5(3) . . ?
C4 C3 Mo1 70.88(16) . . ?
C2 C3 Mo1 74.51(15) . . ?
C8 C3 Mo1 128.0(2) . . ?
C3 C4 C5 107.9(3) . . ?
C3 C4 C9 124.6(3) . . ?
C5 C4 C9 126.8(3) . . ?
C3 C4 Mo1 73.55(16) . . ?
C5 C4 Mo1 73.90(15) . . ?
C9 C4 Mo1 125.4(2) . . ?
C1 C5 C4 108.0(3) . . ?
C1 C5 C10 123.7(3) . . ?
C4 C5 C10 127.8(3) . . ?
C1 C5 Mo1 75.50(15) . . ?
C4 C5 Mo1 70.32(15) . . ?
C10 C5 Mo1 126.6(2) . . ?
N1 C11 Mo1 174.4(2) . . ?
C13 C12 C17 126.9(4) . . ?
C13 C12 N1 117.3(4) . . ?
C17 C12 N1 115.7(3) . . ?
C12 C13 C14 115.7(5) . . ?
C12 C13 C19 122.7(4) . . ?
C14 C13 C19 121.5(4) . . ?
C15 C14 C13 117.8(5) . . ?
C16 C15 C14 124.9(5) . . ?
C15 C16 C17 120.4(5) . . ?
C16 C17 C12 114.3(4) . . ?
C16 C17 C18 123.7(4) . . ?
C12 C17 C18 122.0(3) . . ?
N2 C20 Mo1 169.4(2) . . ?
C26 C21 C22 124.5(3) . . ?
C26 C21 N2 117.8(3) . . ?
C22 C21 N2 117.6(3) . . ?
C23 C22 C21 116.1(4) . . ?
C23 C22 C28 121.4(4) . . ?
C21 C22 C28 122.4(3) . . ?
C24 C23 C22 120.8(4) . . ?
C23 C24 C25 122.1(4) . . ?
C24 C25 C26 120.6(4) . . ?
C21 C26 C25 115.7(4) . . ?
C21 C26 C27 121.8(3) . . ?
C25 C26 C27 122.4(4) . . ?
N3 C29 Mo1 178.7(2) . . ?
C31 C30 C35 123.5(3) . . ?
C31 C30 N3 119.2(3) . . ?
C35 C30 N3 117.3(3) . . ?
C30 C31 C32 116.1(3) . . ?
C30 C31 C37 121.6(3) . . ?
C32 C31 C37 122.2(3) . . ?
C33 C32 C31 121.0(3) . . ?
C34 C33 C32 120.9(3) . . ?
C33 C34 C35 121.1(3) . . ?
C34 C35 C30 117.3(3) . . ?
C34 C35 C36 121.1(3) . . ?
C30 C35 C36 121.6(3) . . ?
Cl3 C99 Cl2 102(2) . . ?
Cl3 C99 Mo1 111(3) . . ?
Cl2 C99 Mo1 105(2) . . ?
F1 B1 F2 119(2) . . ?
F1 B1 F3 127(3) . . ?
F2 B1 F3 96.8(9) . . ?
F1 B1 F4 120.9(18) . . ?
F2 B1 F4 94.6(18) . . ?
F3 B1 F4 90.7(14) . . ?
F1' B1' F4' 145(4) . . ?
F1' B1' F3' 117(3) . . ?
F4' B1' F3' 97(2) . . ?
F1' B1' F2' 93(3) . . ?
F4' B1' F2' 84.9(12) . . ?
F3' B1' F2' 77.8(17) . . ?
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
Mo1 C29 2.086(3) . ?
Mo1 C11 2.114(3) . ?
Mo1 C20 2.138(3) . ?
Mo1 C4 2.310(3) . ?
Mo1 C3 2.344(3) . ?
Mo1 C5 2.357(3) . ?
Mo1 C2 2.397(3) . ?
Mo1 C1 2.426(3) . ?
Mo1 Cl1 2.4764(10) . ?
Mo1 C99 2.48(6) . ?
Mo1 Cl99 2.4868(13) . ?
N1 C11 1.154(4) . ?
N1 C12 1.428(4) . ?
N2 C20 1.148(4) . ?
N2 C21 1.419(4) . ?
N3 C29 1.155(3) . ?
N3 C30 1.414(3) . ?
C1 C5 1.415(4) . ?
C1 C2 1.430(4) . ?
C1 C6 1.487(4) . ?
C2 C3 1.426(4) . ?
C2 C7 1.488(4) . ?
C3 C4 1.422(5) . ?
C3 C8 1.500(4) . ?
C4 C5 1.434(4) . ?
C4 C9 1.509(4) . ?
C5 C10 1.499(4) . ?
C12 C13 1.361(5) . ?
C12 C17 1.421(5) . ?
C13 C14 1.438(6) . ?
C13 C19 1.482(7) . ?
C14 C15 1.365(7) . ?
C15 C16 1.356(6) . ?
C16 C17 1.392(5) . ?
C17 C18 1.476(5) . ?
C21 C26 1.384(4) . ?
C21 C22 1.403(5) . ?
C22 C23 1.393(5) . ?
C22 C28 1.480(5) . ?
C23 C24 1.358(6) . ?
C24 C25 1.362(6) . ?
C25 C26 1.412(5) . ?
C26 C27 1.490(6) . ?
C30 C31 1.390(4) . ?
C30 C35 1.394(4) . ?
C31 C32 1.410(4) . ?
C31 C37 1.476(5) . ?
C32 C33 1.368(5) . ?
C33 C34 1.363(5) . ?
C34 C35 1.384(4) . ?
C35 C36 1.488(5) . ?
C99 Cl3 1.75(5) . ?
C99 Cl2 1.88(6) . ?
B1 F1 1.00(2) . ?
B1 F2 1.44(3) . ?
B1 F3 1.531(16) . ?
B1 F4 1.54(3) . ?
B1' F1' 0.93(3) . ?
B1' F4' 1.34(3) . ?
B1' F3' 1.57(4) . ?
B1' F2' 1.73(3) . ?
