#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/50/7015054.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_7015054
loop_
_publ_author_name
'Takaki, Daichi'
'Okayama, Tetsuya'
'Shuto, Hiroshi'
'Matsumoto, Sawako'
'Yamaguchi, Yoshitaka'
'Matsumoto, Shinya'
_publ_section_title
;
 Indenyl-functionalised triethylborane adduct of N-heterocyclic
 carbene: stepwise coordination of indenyl and NHC ligands toward
 molybdenum fragment.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1445
_journal_page_last               1447
_journal_paper_doi               10.1039/c0dt01641a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C27 H37 B Mo N2 O2 '
_chemical_formula_sum            'C27 H37 B Mo N2 O2'
_chemical_formula_weight         528.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.025(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   6.8287(15)
_cell_length_b                   26.711(5)
_cell_length_c                   14.680(3)
_cell_measurement_reflns_used    5747
_cell_measurement_temperature    296(1)
_cell_measurement_theta_max      67.4
_cell_measurement_theta_min      3.3
_cell_volume                     2657.6(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      296(1)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22903
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    4.212
_exptl_absorpt_correction_T_max  0.469
_exptl_absorpt_correction_T_min  0.179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1104.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4646
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0628P)²+0.5941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                3585
_reflns_number_total             4646
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            C0DT01641A.TXT
_cod_data_source_block           compound4a
_cod_original_formula_sum        'C27 H37 B Mo N2 O2 '
_cod_database_code               7015054
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+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(1) Mo 0.51056(4) 0.003239(9) 0.215709(18) 0.04416(12) Uani 1.00 1 d . . .
O(1) O 0.1451(5) -0.02879(13) 0.0832(2) 0.1106(12) Uani 1.00 1 d . . .
O(2) O 0.6743(5) -0.08030(12) 0.1005(2) 0.1055(12) Uani 1.00 1 d . . .
N(1) N 0.0815(4) 0.17658(10) 0.04884(19) 0.0461(7) Uani 1.00 1 d . . .
N(2) N -0.1844(4) 0.21818(10) 0.01609(18) 0.0495(7) Uani 1.00 1 d . . .
C(1) C 0.2805(6) -0.01701(15) 0.1336(3) 0.0678(11) Uani 1.00 1 d . . .
C(2) C 0.6161(6) -0.04895(14) 0.1452(2) 0.0648(11) Uani 1.00 1 d . . .
C(3) C 0.3055(8) -0.01689(17) 0.3229(3) 0.0812(14) Uani 1.00 1 d . . .
C(4) C 0.4340(8) -0.05826(15) 0.3172(2) 0.0688(12) Uani 1.00 1 d . . .
C(5) C 0.6334(7) -0.04862(15) 0.3345(2) 0.0776(13) Uani 1.00 1 d . . .
C(6) C 0.3558(7) -0.10830(15) 0.2839(3) 0.0882(15) Uani 1.00 1 d . . .
C(7) C 0.4462(5) 0.08724(11) 0.1784(2) 0.0489(8) Uani 1.00 1 d . . .
C(8) C 0.5968(5) 0.06876(13) 0.1281(2) 0.0547(9) Uani 1.00 1 d . . .
C(9) C 0.7636(5) 0.05594(13) 0.1892(2) 0.0568(9) Uani 1.00 1 d . . .
C(10) C 0.7285(5) 0.07020(12) 0.2802(2) 0.0526(9) Uani 1.00 1 d . . .
C(11) C 0.8447(6) 0.06819(14) 0.3667(3) 0.0699(11) Uani 1.00 1 d . . .
C(12) C 0.7650(7) 0.08456(16) 0.4408(3) 0.0812(13) Uani 1.00 1 d . . .
C(13) C 0.5720(7) 0.10349(15) 0.4345(3) 0.0748(12) Uani 1.00 1 d . . .
C(14) C 0.4577(6) 0.10641(13) 0.3538(2) 0.0586(10) Uani 1.00 1 d . . .
C(15) C 0.5321(5) 0.08962(12) 0.2730(2) 0.0504(9) Uani 1.00 1 d . . .
C(16) C 0.2515(5) 0.10806(12) 0.1387(2) 0.0561(9) Uani 1.00 1 d . . .
C(17) C 0.2742(5) 0.15688(12) 0.0877(2) 0.0502(8) Uani 1.00 1 d . . .
C(18) C -0.0162(4) 0.21777(11) 0.0751(2) 0.0410(7) Uani 1.00 1 d . . .
C(19) C -0.0286(6) 0.15247(15) -0.0232(2) 0.0624(11) Uani 1.00 1 d . . .
C(20) C -0.1937(6) 0.17814(15) -0.0435(2) 0.0641(11) Uani 1.00 1 d . . .
C(21) C -0.3453(6) 0.25512(15) 0.0097(2) 0.0721(12) Uani 1.00 1 d . . .
C(22) C -0.1424(5) 0.25383(14) 0.2260(2) 0.0565(9) Uani 1.00 1 d . . .
C(23) C -0.1777(7) 0.20162(17) 0.2618(3) 0.0898(14) Uani 1.00 1 d . . .
C(24) C 0.2466(5) 0.24840(13) 0.2221(2) 0.0575(9) Uani 1.00 1 d . . .
C(25) C 0.2862(6) 0.28285(19) 0.3055(3) 0.0937(16) Uani 1.00 1 d . . .
C(26) C 0.0412(5) 0.31482(12) 0.1137(2) 0.0530(9) Uani 1.00 1 d . . .
C(27) C 0.1771(6) 0.32155(16) 0.0414(3) 0.0872(15) Uani 1.00 1 d . . .
B(1) B 0.0364(6) 0.25842(13) 0.1600(2) 0.0420(8) Uani 1.00 1 d . . .
H(1) H 0.3237 0.0021 0.3797 0.109 Uani 1.00 1 c R . .
H(2) H 0.1679 -0.0223 0.2999 0.109 Uani 1.00 1 c R . .
H(3) H 0.7206 -0.0752 0.3192 0.093 Uani 1.00 1 c R . .
H(4) H 0.6779 -0.0324 0.3925 0.093 Uani 1.00 1 c R . .
H(5) H 0.2144 -0.1071 0.2731 0.110 Uani 1.00 1 c R . .
H(6) H 0.3958 -0.1333 0.3294 0.110 Uani 1.00 1 c R . .
H(7) H 0.4073 -0.1166 0.2278 0.110 Uani 1.00 1 c R . .
H(8) H 0.5901 0.0685 0.0610 0.066 Uani 1.00 1 c R . .
H(9) H 0.8910 0.0453 0.1715 0.069 Uani 1.00 1 c R . .
H(10) H 0.9730 0.0559 0.3723 0.081 Uani 1.00 1 c R . .
H(11) H 0.8403 0.0833 0.4980 0.094 Uani 1.00 1 c R . .
H(12) H 0.5225 0.1142 0.4875 0.090 Uani 1.00 1 c R . .
H(13) H 0.3306 0.1193 0.3507 0.071 Uani 1.00 1 c R . .
H(14) H 0.1708 0.1139 0.1877 0.067 Uani 1.00 1 c R . .
H(15) H 0.1840 0.0838 0.0968 0.067 Uani 1.00 1 c R . .
H(16) H 0.3407 0.1813 0.1295 0.060 Uani 1.00 1 c R . .
H(17) H 0.3551 0.1512 0.0387 0.060 Uani 1.00 1 c R . .
H(18) H 0.0069 0.1235 -0.0521 0.074 Uani 1.00 1 c R . .
H(19) H -0.2962 0.1706 -0.0892 0.073 Uani 1.00 1 c R . .
H(20) H -0.4417 0.2450 0.0484 0.087 Uani 1.00 1 c R . .
H(21) H -0.4061 0.2573 -0.0527 0.087 Uani 1.00 1 c R . .
H(22) H -0.2930 0.2873 0.0293 0.087 Uani 1.00 1 c R . .
H(23) H -0.1123 0.2761 0.2780 0.069 Uani 1.00 1 c R . .
H(24) H -0.2639 0.2656 0.1914 0.069 Uani 1.00 1 c R . .
H(25) H -0.2699 0.1842 0.2184 0.110 Uani 1.00 1 c R . .
H(26) H -0.2303 0.2041 0.3194 0.110 Uani 1.00 1 c R . .
H(27) H -0.0553 0.1836 0.2704 0.110 Uani 1.00 1 c R . .
H(28) H 0.2502 0.2139 0.2432 0.068 Uani 1.00 1 c R . .
H(29) H 0.3517 0.2526 0.1839 0.068 Uani 1.00 1 c R . .
H(30) H 0.3523 0.3125 0.2886 0.111 Uani 1.00 1 c R . .
H(31) H 0.3679 0.2658 0.3536 0.111 Uani 1.00 1 c R . .
H(32) H 0.1634 0.2919 0.3266 0.111 Uani 1.00 1 c R . .
H(33) H -0.0916 0.3232 0.0868 0.065 Uani 1.00 1 c R . .
H(34) H 0.0787 0.3387 0.1625 0.065 Uani 1.00 1 c R . .
H(35) H 0.3040 0.3325 0.0698 0.113 Uani 1.00 1 c R . .
H(36) H 0.1232 0.3462 -0.0022 0.113 Uani 1.00 1 c R . .
H(37) H 0.1908 0.2903 0.0106 0.113 Uani 1.00 1 c R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
B B 0.009 0.004
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mo Mo -0.048 2.734
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.031 0.018
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.049 0.032
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C(1) Mo(1) C(2) 78.00(18) yes . . .
C(1) Mo(1) C(3) 81.05(18) yes . . .
C(1) Mo(1) C(4) 88.41(17) yes . . .
C(1) Mo(1) C(5) 119.71(17) yes . . .
C(1) Mo(1) C(7) 90.42(14) yes . . .
C(1) Mo(1) C(8) 96.24(16) yes . . .
C(1) Mo(1) C(9) 129.45(16) yes . . .
C(1) Mo(1) C(10) 148.78(14) yes . . .
C(1) Mo(1) C(15) 119.07(14) yes . . .
C(2) Mo(1) C(3) 119.90(16) yes . . .
C(2) Mo(1) C(4) 87.79(16) yes . . .
C(2) Mo(1) C(5) 81.16(16) yes . . .
C(2) Mo(1) C(7) 129.78(15) yes . . .
C(2) Mo(1) C(8) 96.44(15) yes . . .
C(2) Mo(1) C(9) 90.79(16) yes . . .
C(2) Mo(1) C(10) 119.18(15) yes . . .
C(2) Mo(1) C(15) 148.56(15) yes . . .
C(3) Mo(1) C(4) 35.83(17) yes . . .
C(3) Mo(1) C(5) 62.35(18) yes . . .
C(3) Mo(1) C(7) 105.81(15) yes . . .
C(3) Mo(1) C(8) 141.66(15) yes . . .
C(3) Mo(1) C(9) 142.56(15) yes . . .
C(3) Mo(1) C(10) 107.45(15) yes . . .
C(3) Mo(1) C(15) 90.07(14) yes . . .
C(4) Mo(1) C(5) 34.69(18) yes . . .
C(4) Mo(1) C(7) 141.17(15) yes . . .
C(4) Mo(1) C(8) 174.27(13) yes . . .
C(4) Mo(1) C(9) 140.85(15) yes . . .
C(4) Mo(1) C(10) 116.37(13) yes . . .
C(4) Mo(1) C(15) 117.02(13) yes . . .
C(5) Mo(1) C(7) 142.64(13) yes . . .
C(5) Mo(1) C(8) 142.15(15) yes . . .
C(5) Mo(1) C(9) 106.55(15) yes . . .
C(5) Mo(1) C(10) 89.93(13) yes . . .
C(5) Mo(1) C(15) 107.75(12) yes . . .
C(7) Mo(1) C(8) 35.86(13) yes . . .
C(7) Mo(1) C(9) 59.75(12) yes . . .
C(7) Mo(1) C(10) 58.41(11) yes . . .
C(7) Mo(1) C(15) 34.90(11) yes . . .
C(8) Mo(1) C(9) 35.61(13) yes . . .
C(8) Mo(1) C(10) 58.13(12) yes . . .
C(8) Mo(1) C(15) 57.69(13) yes . . .
C(9) Mo(1) C(10) 35.12(13) yes . . .
C(9) Mo(1) C(15) 57.81(13) yes . . .
C(10) Mo(1) C(15) 33.95(12) yes . . .
C(17) N(1) C(18) 128.7(2) yes . . .
C(17) N(1) C(19) 120.6(2) yes . . .
C(18) N(1) C(19) 110.6(2) yes . . .
C(18) N(2) C(20) 111.7(2) yes . . .
C(18) N(2) C(21) 128.0(2) yes . . .
C(20) N(2) C(21) 120.3(2) yes . . .
Mo(1) C(1) O(1) 178.6(4) yes . . .
Mo(1) C(2) O(2) 177.7(3) yes . . .
Mo(1) C(3) C(4) 73.1(2) yes . . .
Mo(1) C(4) C(3) 71.1(2) yes . . .
Mo(1) C(4) C(5) 72.0(2) yes . . .
Mo(1) C(4) C(6) 121.4(2) yes . . .
C(3) C(4) C(5) 116.6(3) yes . . .
C(3) C(4) C(6) 121.0(4) yes . . .
C(5) C(4) C(6) 122.1(4) yes . . .
Mo(1) C(5) C(4) 73.3(2) yes . . .
Mo(1) C(7) C(8) 70.27(18) yes . . .
Mo(1) C(7) C(15) 76.94(18) yes . . .
Mo(1) C(7) C(16) 125.6(2) yes . . .
C(8) C(7) C(15) 106.3(3) yes . . .
C(8) C(7) C(16) 126.2(3) yes . . .
C(15) C(7) C(16) 126.7(3) yes . . .
Mo(1) C(8) C(7) 73.9(2) yes . . .
Mo(1) C(8) C(9) 72.5(2) yes . . .
C(7) C(8) C(9) 109.5(3) yes . . .
Mo(1) C(9) C(8) 71.9(2) yes . . .
Mo(1) C(9) C(10) 77.9(2) yes . . .
C(8) C(9) C(10) 108.4(3) yes . . .
Mo(1) C(10) C(9) 66.96(19) yes . . .
Mo(1) C(10) C(11) 124.7(2) yes . . .
Mo(1) C(10) C(15) 73.48(19) yes . . .
C(9) C(10) C(11) 133.3(3) yes . . .
C(9) C(10) C(15) 106.8(3) yes . . .
C(11) C(10) C(15) 119.9(3) yes . . .
C(10) C(11) C(12) 118.4(4) yes . . .
C(11) C(12) C(13) 122.2(4) yes . . .
C(12) C(13) C(14) 121.3(4) yes . . .
C(13) C(14) C(15) 119.5(3) yes . . .
Mo(1) C(15) C(7) 68.17(17) yes . . .
Mo(1) C(15) C(10) 72.57(18) yes . . .
Mo(1) C(15) C(14) 124.8(2) yes . . .
C(7) C(15) C(10) 108.8(3) yes . . .
C(7) C(15) C(14) 132.4(3) yes . . .
C(10) C(15) C(14) 118.8(3) yes . . .
C(7) C(16) C(17) 111.8(2) yes . . .
N(1) C(17) C(16) 111.0(2) yes . . .
N(1) C(18) N(2) 103.4(2) yes . . .
N(1) C(18) B(1) 132.1(2) yes . . .
N(2) C(18) B(1) 124.4(2) yes . . .
N(1) C(19) C(20) 107.5(3) yes . . .
N(2) C(20) C(19) 106.7(3) yes . . .
C(23) C(22) B(1) 115.5(3) yes . . .
C(25) C(24) B(1) 114.1(3) yes . . .
C(27) C(26) B(1) 116.4(3) yes . . .
C(18) B(1) C(22) 106.5(2) yes . . .
C(18) B(1) C(24) 114.1(2) yes . . .
C(18) B(1) C(26) 107.5(2) yes . . .
C(22) B(1) C(24) 108.9(2) yes . . .
C(22) B(1) C(26) 111.2(2) yes . . .
C(24) B(1) C(26) 108.7(2) yes . . .
Mo(1) C(3) H(1) 116.2 no . . .
Mo(1) C(3) H(2) 116.2 no . . .
C(4) C(3) H(1) 116.2 no . . .
C(4) C(3) H(2) 116.2 no . . .
H(1) C(3) H(2) 113.2 no . . .
Mo(1) C(5) H(3) 116.2 no . . .
Mo(1) C(5) H(4) 116.2 no . . .
C(4) C(5) H(3) 116.2 no . . .
C(4) C(5) H(4) 116.2 no . . .
H(3) C(5) H(4) 113.2 no . . .
C(4) C(6) H(5) 109.5 no . . .
C(4) C(6) H(6) 109.5 no . . .
C(4) C(6) H(7) 109.5 no . . .
H(5) C(6) H(6) 109.5 no . . .
H(5) C(6) H(7) 109.5 no . . .
H(6) C(6) H(7) 109.5 no . . .
Mo(1) C(8) H(8) 125.1 no . . .
C(7) C(8) H(8) 125.1 no . . .
C(9) C(8) H(8) 125.1 no . . .
Mo(1) C(9) H(9) 125.3 no . . .
C(8) C(9) H(9) 125.3 no . . .
C(10) C(9) H(9) 125.3 no . . .
C(10) C(11) H(10) 120.8 no . . .
C(12) C(11) H(10) 120.8 no . . .
C(11) C(12) H(11) 118.9 no . . .
C(13) C(12) H(11) 118.9 no . . .
C(12) C(13) H(12) 119.3 no . . .
C(14) C(13) H(12) 119.4 no . . .
C(13) C(14) H(13) 120.3 no . . .
C(15) C(14) H(13) 120.3 no . . .
C(7) C(16) H(14) 109.2 no . . .
C(7) C(16) H(15) 109.2 no . . .
C(17) C(16) H(14) 109.3 no . . .
C(17) C(16) H(15) 109.3 no . . .
H(14) C(16) H(15) 107.9 no . . .
N(1) C(17) H(16) 109.4 no . . .
N(1) C(17) H(17) 109.4 no . . .
C(16) C(17) H(16) 109.4 no . . .
C(16) C(17) H(17) 109.4 no . . .
H(16) C(17) H(17) 108.0 no . . .
N(1) C(19) H(18) 126.2 no . . .
C(20) C(19) H(18) 126.2 no . . .
N(2) C(20) H(19) 126.7 no . . .
C(19) C(20) H(19) 126.7 no . . .
N(2) C(21) H(20) 109.5 no . . .
N(2) C(21) H(21) 109.5 no . . .
N(2) C(21) H(22) 109.5 no . . .
H(20) C(21) H(21) 109.5 no . . .
H(20) C(21) H(22) 109.5 no . . .
H(21) C(21) H(22) 109.5 no . . .
C(23) C(22) H(23) 108.4 no . . .
C(23) C(22) H(24) 108.4 no . . .
B(1) C(22) H(23) 108.4 no . . .
B(1) C(22) H(24) 108.4 no . . .
H(23) C(22) H(24) 107.5 no . . .
C(22) C(23) H(25) 109.5 no . . .
C(22) C(23) H(26) 109.5 no . . .
C(22) C(23) H(27) 109.5 no . . .
H(25) C(23) H(26) 109.5 no . . .
H(25) C(23) H(27) 109.5 no . . .
H(26) C(23) H(27) 109.5 no . . .
C(25) C(24) H(28) 108.7 no . . .
C(25) C(24) H(29) 108.7 no . . .
B(1) C(24) H(28) 108.7 no . . .
B(1) C(24) H(29) 108.7 no . . .
H(28) C(24) H(29) 107.6 no . . .
C(24) C(25) H(30) 109.5 no . . .
C(24) C(25) H(31) 109.5 no . . .
C(24) C(25) H(32) 109.5 no . . .
H(30) C(25) H(31) 109.5 no . . .
H(30) C(25) H(32) 109.5 no . . .
H(31) C(25) H(32) 109.5 no . . .
C(27) C(26) H(33) 108.2 no . . .
C(27) C(26) H(34) 108.2 no . . .
B(1) C(26) H(33) 108.2 no . . .
B(1) C(26) H(34) 108.2 no . . .
H(33) C(26) H(34) 107.3 no . . .
C(26) C(27) H(35) 109.5 no . . .
C(26) C(27) H(36) 109.5 no . . .
C(26) C(27) H(37) 109.5 no . . .
H(35) C(27) H(36) 109.5 no . . .
H(35) C(27) H(37) 109.5 no . . .
H(36) C(27) H(37) 109.5 no . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Mo(1) C(1) 1.936(4) yes . .
Mo(1) C(2) 1.928(4) yes . .
Mo(1) C(3) 2.295(5) yes . .
Mo(1) C(4) 2.320(4) yes . .
Mo(1) C(5) 2.304(4) yes . .
Mo(1) C(7) 2.339(2) yes . .
Mo(1) C(8) 2.291(3) yes . .
Mo(1) C(9) 2.298(3) yes . .
Mo(1) C(10) 2.442(3) yes . .
Mo(1) C(15) 2.454(3) yes . .
O(1) C(1) 1.155(5) yes . .
O(2) C(2) 1.163(5) yes . .
N(1) C(17) 1.466(4) yes . .
N(1) C(18) 1.366(4) yes . .
N(1) C(19) 1.380(4) yes . .
N(2) C(18) 1.351(4) yes . .
N(2) C(20) 1.379(4) yes . .
N(2) C(21) 1.471(4) yes . .
C(3) C(4) 1.420(6) yes . .
C(4) C(5) 1.379(7) yes . .
C(4) C(6) 1.499(5) yes . .
C(7) C(8) 1.426(5) yes . .
C(7) C(15) 1.441(4) yes . .
C(7) C(16) 1.493(4) yes . .
C(8) C(9) 1.403(5) yes . .
C(9) C(10) 1.437(5) yes . .
C(10) C(11) 1.414(5) yes . .
C(10) C(15) 1.430(5) yes . .
C(11) C(12) 1.347(7) yes . .
C(12) C(13) 1.404(7) yes . .
C(13) C(14) 1.339(5) yes . .
C(14) C(15) 1.419(5) yes . .
C(16) C(17) 1.521(4) yes . .
C(18) B(1) 1.660(4) yes . .
C(19) C(20) 1.322(5) yes . .
C(22) C(23) 1.520(5) yes . .
C(22) B(1) 1.653(5) yes . .
C(24) C(25) 1.529(5) yes . .
C(24) B(1) 1.626(5) yes . .
C(26) C(27) 1.503(6) yes . .
C(26) B(1) 1.655(4) yes . .
C(3) H(1) 0.970 no . .
C(3) H(2) 0.970 no . .
C(5) H(3) 0.970 no . .
C(5) H(4) 0.970 no . .
C(6) H(5) 0.960 no . .
C(6) H(6) 0.960 no . .
C(6) H(7) 0.960 no . .
C(8) H(8) 0.980 no . .
C(9) H(9) 0.980 no . .
C(11) H(10) 0.930 no . .
C(12) H(11) 0.930 no . .
C(13) H(12) 0.930 no . .
C(14) H(13) 0.930 no . .
C(16) H(14) 0.970 no . .
C(16) H(15) 0.970 no . .
C(17) H(16) 0.970 no . .
C(17) H(17) 0.970 no . .
C(19) H(18) 0.930 no . .
C(20) H(19) 0.930 no . .
C(21) H(20) 0.960 no . .
C(21) H(21) 0.960 no . .
C(21) H(22) 0.960 no . .
C(22) H(23) 0.970 no . .
C(22) H(24) 0.970 no . .
C(23) H(25) 0.960 no . .
C(23) H(26) 0.960 no . .
C(23) H(27) 0.960 no . .
C(24) H(28) 0.970 no . .
C(24) H(29) 0.970 no . .
C(25) H(30) 0.960 no . .
C(25) H(31) 0.960 no . .
C(25) H(32) 0.960 no . .
C(26) H(33) 0.970 no . .
C(26) H(34) 0.970 no . .
C(27) H(35) 0.960 no . .
C(27) H(36) 0.960 no . .
C(27) H(37) 0.960 no . .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O(1) O(1) 3.328(5) ? . 3_555
O(1) O(2) 3.535(5) ? . 1_455
O(1) C(19) 3.486(5) ? . 3_555
O(2) O(1) 3.535(5) ? . 1_655
O(2) C(17) 3.490(4) ? . 3_655
O(2) C(19) 3.396(5) ? . 3_655
C(10) C(23) 3.584(5) ? . 1_655
C(17) O(2) 3.490(4) ? . 3_655
C(19) O(1) 3.486(5) ? . 3_555
C(19) O(2) 3.396(5) ? . 3_655
C(23) C(10) 3.584(5) ? . 1_455
O(1) H(8) 3.132 ? . 3_655
O(1) H(9) 3.027 ? . 1_455
O(1) H(15) 3.570 ? . 3_555
O(1) H(18) 2.750 ? . 3_555
O(2) H(8) 2.817 ? . 3_655
O(2) H(15) 3.166 ? . 3_655
O(2) H(17) 2.776 ? . 3_655
O(2) H(18) 2.637 ? . 3_655
O(2) H(19) 3.523 ? . 3_555
O(2) H(30) 3.309 ? . 2_645
N(1) H(32) 3.480 ? . 4_554
N(2) H(23) 3.592 ? . 4_554
N(2) H(26) 3.539 ? . 4_554
C(1) H(8) 3.384 ? . 3_655
C(1) H(9) 3.243 ? . 1_455
C(1) H(18) 3.577 ? . 3_555
C(2) H(8) 3.221 ? . 3_655
C(3) H(10) 3.140 ? . 1_455
C(3) H(11) 3.419 ? . 3_656
C(4) H(11) 3.543 ? . 3_656
C(4) H(12) 3.215 ? . 3_656
C(5) H(12) 3.422 ? . 3_656
C(5) H(34) 3.592 ? . 2_645
C(5) H(35) 3.479 ? . 2_645
C(6) H(12) 3.361 ? . 3_656
C(6) H(19) 3.290 ? . 3_555
C(6) H(23) 3.572 ? . 2_545
C(6) H(24) 3.455 ? . 2_545
C(6) H(30) 3.177 ? . 2_645
C(6) H(33) 3.324 ? . 2_545
C(6) H(34) 3.464 ? . 2_545
C(6) H(35) 3.361 ? . 2_645
C(7) H(25) 3.245 ? . 1_655
C(8) H(25) 3.435 ? . 1_655
C(9) H(14) 3.185 ? . 1_655
C(9) H(15) 3.404 ? . 1_655
C(9) H(25) 3.463 ? . 1_655
C(10) H(25) 3.177 ? . 1_655
C(10) H(27) 3.380 ? . 1_655
C(11) H(2) 3.494 ? . 1_655
C(11) H(27) 3.493 ? . 1_655
C(11) H(36) 3.414 ? . 4_655
C(12) H(33) 3.333 ? . 4_655
C(12) H(36) 3.099 ? . 4_655
C(13) H(6) 3.536 ? . 3_656
C(13) H(22) 3.315 ? . 4_655
C(13) H(26) 3.530 ? . 1_655
C(13) H(33) 3.585 ? . 4_655
C(13) H(35) 3.332 ? . 4_555
C(13) H(36) 3.572 ? . 4_555
C(14) H(25) 3.554 ? . 1_655
C(14) H(26) 3.445 ? . 1_655
C(14) H(36) 3.532 ? . 4_555
C(15) H(25) 3.020 ? . 1_655
C(15) H(26) 3.490 ? . 1_655
C(16) H(9) 3.064 ? . 1_455
C(17) H(20) 3.147 ? . 1_655
C(17) H(25) 3.528 ? . 1_655
C(19) H(23) 3.476 ? . 4_554
C(19) H(32) 3.082 ? . 4_554
C(20) H(7) 3.344 ? . 3_555
C(20) H(17) 3.519 ? . 1_455
C(20) H(23) 3.004 ? . 4_554
C(20) H(31) 3.519 ? . 4_454
C(20) H(32) 3.370 ? . 4_554
C(21) H(16) 3.536 ? . 1_455
C(21) H(17) 3.505 ? . 1_455
C(21) H(26) 3.185 ? . 4_554
C(21) H(29) 3.482 ? . 1_455
C(21) H(31) 2.881 ? . 4_454
C(21) H(35) 3.361 ? . 1_455
C(21) H(37) 3.306 ? . 1_455
C(22) H(6) 3.521 ? . 2_555
C(22) H(29) 3.434 ? . 1_455
C(23) H(21) 3.478 ? . 4_555
C(23) H(29) 3.549 ? . 1_455
C(24) H(20) 3.517 ? . 1_655
C(24) H(24) 3.458 ? . 1_655
C(25) H(7) 3.476 ? . 2_655
C(25) H(19) 3.315 ? . 4_655
C(25) H(21) 2.971 ? . 4_655
C(26) H(3) 3.444 ? . 2_655
C(26) H(5) 3.297 ? . 2_555
C(26) H(6) 3.483 ? . 2_555
C(26) H(11) 3.407 ? . 4_454
C(27) H(3) 3.454 ? . 2_655
C(27) H(6) 3.494 ? . 2_655
C(27) H(11) 3.435 ? . 4_454
C(27) H(12) 3.097 ? . 4_554
C(27) H(13) 3.486 ? . 4_554
C(27) H(20) 3.303 ? . 1_655
H(1) H(4) 3.443 ? . 3_656
H(1) H(10) 2.783 ? . 1_455
H(1) H(11) 3.189 ? . 3_656
H(2) C(11) 3.494 ? . 1_455
H(2) H(3) 3.408 ? . 1_455
H(2) H(9) 3.086 ? . 1_455
H(2) H(10) 2.759 ? . 1_455
H(2) H(11) 3.391 ? . 3_656
H(3) C(26) 3.444 ? . 2_645
H(3) C(27) 3.454 ? . 2_645
H(3) H(2) 3.408 ? . 1_655
H(3) H(30) 3.400 ? . 2_645
H(3) H(34) 2.674 ? . 2_645
H(3) H(35) 2.973 ? . 2_645
H(3) H(36) 3.473 ? . 2_645
H(4) H(1) 3.443 ? . 3_656
H(4) H(12) 3.216 ? . 3_656
H(5) C(26) 3.297 ? . 2_545
H(5) H(11) 3.484 ? . 3_656
H(5) H(18) 3.436 ? . 3_555
H(5) H(19) 3.295 ? . 3_555
H(5) H(23) 3.267 ? . 2_545
H(5) H(24) 3.453 ? . 2_545
H(5) H(33) 2.971 ? . 2_545
H(5) H(34) 2.731 ? . 2_545
H(6) C(13) 3.536 ? . 3_656
H(6) C(22) 3.521 ? . 2_545
H(6) C(26) 3.483 ? . 2_545
H(6) C(27) 3.494 ? . 2_645
H(6) H(11) 3.436 ? . 3_656
H(6) H(12) 2.726 ? . 3_656
H(6) H(22) 3.108 ? . 2_545
H(6) H(23) 3.369 ? . 2_545
H(6) H(24) 2.853 ? . 2_545
H(6) H(29) 3.518 ? . 2_645
H(6) H(30) 2.964 ? . 2_645
H(6) H(33) 2.794 ? . 2_545
H(6) H(34) 3.341 ? . 2_545
H(6) H(35) 2.547 ? . 2_645
H(7) C(20) 3.344 ? . 3_555
H(7) C(25) 3.476 ? . 2_645
H(7) H(18) 3.591 ? . 3_555
H(7) H(19) 2.534 ? . 3_555
H(7) H(23) 3.498 ? . 2_545
H(7) H(24) 3.543 ? . 2_545
H(7) H(30) 2.536 ? . 2_645
H(8) O(1) 3.132 ? . 3_655
H(8) O(2) 2.817 ? . 3_655
H(8) C(1) 3.384 ? . 3_655
H(8) C(2) 3.221 ? . 3_655
H(9) O(1) 3.027 ? . 1_655
H(9) C(1) 3.243 ? . 1_655
H(9) C(16) 3.064 ? . 1_655
H(9) H(2) 3.086 ? . 1_655
H(9) H(14) 2.636 ? . 1_655
H(9) H(15) 2.607 ? . 1_655
H(10) C(3) 3.140 ? . 1_655
H(10) H(1) 2.783 ? . 1_655
H(10) H(2) 2.759 ? . 1_655
H(10) H(13) 3.021 ? . 1_655
H(10) H(14) 3.531 ? . 1_655
H(10) H(36) 3.290 ? . 4_655
H(11) C(3) 3.419 ? . 3_656
H(11) C(4) 3.543 ? . 3_656
H(11) C(26) 3.407 ? . 4_655
H(11) C(27) 3.435 ? . 4_655
H(11) H(1) 3.189 ? . 3_656
H(11) H(2) 3.391 ? . 3_656
H(11) H(5) 3.484 ? . 3_656
H(11) H(6) 3.436 ? . 3_656
H(11) H(33) 2.830 ? . 4_655
H(11) H(34) 3.444 ? . 4_655
H(11) H(36) 2.698 ? . 4_655
H(12) C(4) 3.215 ? . 3_656
H(12) C(5) 3.422 ? . 3_656
H(12) C(6) 3.361 ? . 3_656
H(12) C(27) 3.097 ? . 4_555
H(12) H(4) 3.216 ? . 3_656
H(12) H(6) 2.726 ? . 3_656
H(12) H(21) 3.527 ? . 4_655
H(12) H(22) 2.950 ? . 4_655
H(12) H(33) 3.305 ? . 4_655
H(12) H(35) 2.481 ? . 4_555
H(12) H(36) 2.946 ? . 4_555
H(12) H(37) 3.455 ? . 4_555
H(13) C(27) 3.486 ? . 4_555
H(13) H(10) 3.021 ? . 1_455
H(13) H(35) 3.490 ? . 4_555
H(13) H(36) 2.875 ? . 4_555
H(13) H(37) 3.577 ? . 4_555
H(14) C(9) 3.185 ? . 1_455
H(14) H(9) 2.636 ? . 1_455
H(14) H(10) 3.531 ? . 1_455
H(15) O(1) 3.570 ? . 3_555
H(15) O(2) 3.166 ? . 3_655
H(15) C(9) 3.404 ? . 1_455
H(15) H(9) 2.607 ? . 1_455
H(16) C(21) 3.536 ? . 1_655
H(16) H(20) 2.636 ? . 1_655
H(16) H(24) 3.547 ? . 1_655
H(16) H(25) 2.816 ? . 1_655
H(17) O(2) 2.776 ? . 3_655
H(17) C(20) 3.519 ? . 1_655
H(17) C(21) 3.505 ? . 1_655
H(17) H(19) 3.250 ? . 1_655
H(17) H(20) 2.858 ? . 1_655
H(17) H(25) 3.555 ? . 1_655
H(17) H(31) 3.516 ? . 4_554
H(17) H(32) 3.567 ? . 4_554
H(18) O(1) 2.750 ? . 3_555
H(18) O(2) 2.637 ? . 3_655
H(18) C(1) 3.577 ? . 3_555
H(18) H(5) 3.436 ? . 3_555
H(18) H(7) 3.591 ? . 3_555
H(18) H(32) 3.145 ? . 4_554
H(19) O(2) 3.523 ? . 3_555
H(19) C(6) 3.290 ? . 3_555
H(19) C(25) 3.315 ? . 4_454
H(19) H(5) 3.295 ? . 3_555
H(19) H(7) 2.534 ? . 3_555
H(19) H(17) 3.250 ? . 1_455
H(19) H(23) 2.829 ? . 4_554
H(19) H(30) 2.851 ? . 4_454
H(19) H(31) 2.895 ? . 4_454
H(20) C(17) 3.147 ? . 1_455
H(20) C(24) 3.517 ? . 1_455
H(20) C(27) 3.303 ? . 1_455
H(20) H(16) 2.636 ? . 1_455
H(20) H(17) 2.858 ? . 1_455
H(20) H(29) 2.584 ? . 1_455
H(20) H(31) 3.007 ? . 4_454
H(20) H(35) 2.951 ? . 1_455
H(20) H(37) 2.781 ? . 1_455
H(21) C(23) 3.478 ? . 4_554
H(21) C(25) 2.971 ? . 4_454
H(21) H(12) 3.527 ? . 4_454
H(21) H(23) 3.495 ? . 4_554
H(21) H(26) 2.566 ? . 4_554
H(21) H(30) 3.269 ? . 4_454
H(21) H(31) 2.033 ? . 4_454
H(21) H(32) 3.497 ? . 4_454
H(21) H(35) 3.471 ? . 1_455
H(21) H(37) 3.137 ? . 1_455
H(22) C(13) 3.315 ? . 4_454
H(22) H(6) 3.108 ? . 2_555
H(22) H(12) 2.950 ? . 4_454
H(22) H(26) 3.170 ? . 4_554
H(22) H(31) 3.544 ? . 4_454
H(22) H(35) 3.128 ? . 1_455
H(22) H(37) 3.503 ? . 1_455
H(23) N(2) 3.592 ? . 4_555
H(23) C(6) 3.572 ? . 2_555
H(23) C(19) 3.476 ? . 4_555
H(23) C(20) 3.004 ? . 4_555
H(23) H(5) 3.267 ? . 2_555
H(23) H(6) 3.369 ? . 2_555
H(23) H(7) 3.498 ? . 2_555
H(23) H(19) 2.829 ? . 4_555
H(23) H(21) 3.495 ? . 4_555
H(24) C(6) 3.455 ? . 2_555
H(24) C(24) 3.458 ? . 1_455
H(24) H(5) 3.453 ? . 2_555
H(24) H(6) 2.853 ? . 2_555
H(24) H(7) 3.543 ? . 2_555
H(24) H(16) 3.547 ? . 1_455
H(24) H(29) 2.637 ? . 1_455
H(24) H(30) 3.376 ? . 1_455
H(25) C(7) 3.245 ? . 1_455
H(25) C(8) 3.435 ? . 1_455
H(25) C(9) 3.463 ? . 1_455
H(25) C(10) 3.177 ? . 1_455
H(25) C(14) 3.554 ? . 1_455
H(25) C(15) 3.020 ? . 1_455
H(25) C(17) 3.528 ? . 1_455
H(25) H(16) 2.816 ? . 1_455
H(25) H(17) 3.555 ? . 1_455
H(25) H(28) 3.435 ? . 1_455
H(25) H(29) 3.156 ? . 1_455
H(26) N(2) 3.539 ? . 4_555
H(26) C(13) 3.530 ? . 1_455
H(26) C(14) 3.445 ? . 1_455
H(26) C(15) 3.490 ? . 1_455
H(26) C(21) 3.185 ? . 4_555
H(26) H(21) 2.566 ? . 4_555
H(26) H(22) 3.170 ? . 4_555
H(26) H(28) 3.596 ? . 1_455
H(26) H(29) 3.521 ? . 1_455
H(26) H(31) 3.291 ? . 1_455
H(26) H(36) 3.598 ? . 4_555
H(27) C(10) 3.380 ? . 1_455
H(27) C(11) 3.493 ? . 1_455
H(27) H(36) 3.502 ? . 4_555
H(28) H(25) 3.435 ? . 1_655
H(28) H(26) 3.596 ? . 1_655
H(29) C(21) 3.482 ? . 1_655
H(29) C(22) 3.434 ? . 1_655
H(29) C(23) 3.549 ? . 1_655
H(29) H(6) 3.518 ? . 2_655
H(29) H(20) 2.584 ? . 1_655
H(29) H(24) 2.637 ? . 1_655
H(29) H(25) 3.156 ? . 1_655
H(29) H(26) 3.521 ? . 1_655
H(30) O(2) 3.309 ? . 2_655
H(30) C(6) 3.177 ? . 2_655
H(30) H(3) 3.400 ? . 2_655
H(30) H(6) 2.964 ? . 2_655
H(30) H(7) 2.536 ? . 2_655
H(30) H(19) 2.851 ? . 4_655
H(30) H(21) 3.269 ? . 4_655
H(30) H(24) 3.376 ? . 1_655
H(31) C(20) 3.519 ? . 4_655
H(31) C(21) 2.881 ? . 4_655
H(31) H(17) 3.516 ? . 4_555
H(31) H(19) 2.895 ? . 4_655
H(31) H(20) 3.007 ? . 4_655
H(31) H(21) 2.033 ? . 4_655
H(31) H(22) 3.544 ? . 4_655
H(31) H(26) 3.291 ? . 1_655
H(31) H(37) 3.114 ? . 4_555
H(32) N(1) 3.480 ? . 4_555
H(32) C(19) 3.082 ? . 4_555
H(32) C(20) 3.370 ? . 4_555
H(32) H(17) 3.567 ? . 4_555
H(32) H(18) 3.145 ? . 4_555
H(32) H(21) 3.497 ? . 4_655
H(32) H(37) 3.467 ? . 4_555
H(33) C(6) 3.324 ? . 2_555
H(33) C(12) 3.333 ? . 4_454
H(33) C(13) 3.585 ? . 4_454
H(33) H(5) 2.971 ? . 2_555
H(33) H(6) 2.794 ? . 2_555
H(33) H(11) 2.830 ? . 4_454
H(33) H(12) 3.305 ? . 4_454
H(34) C(5) 3.592 ? . 2_655
H(34) C(6) 3.464 ? . 2_555
H(34) H(3) 2.674 ? . 2_655
H(34) H(5) 2.731 ? . 2_555
H(34) H(6) 3.341 ? . 2_555
H(34) H(11) 3.444 ? . 4_454
H(35) C(5) 3.479 ? . 2_655
H(35) C(6) 3.361 ? . 2_655
H(35) C(13) 3.332 ? . 4_554
H(35) C(21) 3.361 ? . 1_655
H(35) H(3) 2.973 ? . 2_655
H(35) H(6) 2.547 ? . 2_655
H(35) H(12) 2.481 ? . 4_554
H(35) H(13) 3.490 ? . 4_554
H(35) H(20) 2.951 ? . 1_655
H(35) H(21) 3.471 ? . 1_655
H(35) H(22) 3.128 ? . 1_655
H(36) C(11) 3.414 ? . 4_454
H(36) C(12) 3.099 ? . 4_454
H(36) C(13) 3.572 ? . 4_554
H(36) C(14) 3.532 ? . 4_554
H(36) H(3) 3.473 ? . 2_655
H(36) H(10) 3.290 ? . 4_454
H(36) H(11) 2.698 ? . 4_454
H(36) H(12) 2.946 ? . 4_554
H(36) H(13) 2.875 ? . 4_554
H(36) H(26) 3.598 ? . 4_554
H(36) H(27) 3.502 ? . 4_554
H(37) C(21) 3.306 ? . 1_655
H(37) H(12) 3.455 ? . 4_554
H(37) H(13) 3.577 ? . 4_554
H(37) H(20) 2.781 ? . 1_655
H(37) H(21) 3.137 ? . 1_655
H(37) H(22) 3.503 ? . 1_655
H(37) H(31) 3.114 ? . 4_554
H(37) H(32) 3.467 ? . 4_554
C(14) H(1) 2.972(3) ? . .
C(11) H(4) 2.961(3) ? . .
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C(1) Mo(1) C(2) O(2) 16(9) ? . . . .
C(2) Mo(1) C(1) O(1) -62(16) ? . . . .
C(1) Mo(1) C(3) C(4) 99.8(2) ? . . . .
C(3) Mo(1) C(1) O(1) 174(10) ? . . . .
C(1) Mo(1) C(4) C(3) -76.9(2) ? . . . .
C(1) Mo(1) C(4) C(5) 155.7(2) ? . . . .
C(1) Mo(1) C(4) C(6) 38.6(4) ? . . . .
C(4) Mo(1) C(1) O(1) -150(16) ? . . . .
C(1) Mo(1) C(5) C(4) -28.3(3) ? . . . .
C(5) Mo(1) C(1) O(1) -135(16) ? . . . .
C(1) Mo(1) C(7) C(8) -100.1(2) ? . . . .
C(1) Mo(1) C(7) C(15) 147.0(2) ? . . . .
C(1) Mo(1) C(7) C(16) 21.0(3) ? . . . .
C(7) Mo(1) C(1) O(1) 68(16) ? . . . .
C(1) Mo(1) C(8) C(7) 82.0(2) ? . . . .
C(1) Mo(1) C(8) C(9) -160.9(2) ? . . . .
C(8) Mo(1) C(1) O(1) 33(16) ? . . . .
C(1) Mo(1) C(9) C(8) 24.9(3) ? . . . .
C(1) Mo(1) C(9) C(10) 139.1(2) ? . . . .
C(9) Mo(1) C(1) O(1) 19(16) ? . . . .
C(1) Mo(1) C(10) C(9) -77.6(3) ? . . . .
C(1) Mo(1) C(10) C(11) 154.7(3) ? . . . .
C(1) Mo(1) C(10) C(15) 39.4(4) ? . . . .
C(10) Mo(1) C(1) O(1) 65(16) ? . . . .
C(1) Mo(1) C(15) C(7) -38.5(2) ? . . . .
C(1) Mo(1) C(15) C(10) -157.9(2) ? . . . .
C(1) Mo(1) C(15) C(14) 88.8(3) ? . . . .
C(15) Mo(1) C(1) O(1) 89(16) ? . . . .
C(2) Mo(1) C(3) C(4) 29.3(3) ? . . . .
C(3) Mo(1) C(2) O(2) 89(9) ? . . . .
C(2) Mo(1) C(4) C(3) -154.9(2) ? . . . .
C(2) Mo(1) C(4) C(5) 77.6(2) ? . . . .
C(2) Mo(1) C(4) C(6) -39.5(4) ? . . . .
C(4) Mo(1) C(2) O(2) 105(9) ? . . . .
C(2) Mo(1) C(5) C(4) -99.0(2) ? . . . .
C(5) Mo(1) C(2) O(2) 139(9) ? . . . .
C(2) Mo(1) C(7) C(8) -25.4(2) ? . . . .
C(2) Mo(1) C(7) C(15) -138.3(2) ? . . . .
C(2) Mo(1) C(7) C(16) 95.6(3) ? . . . .
C(7) Mo(1) C(2) O(2) -64(9) ? . . . .
C(2) Mo(1) C(8) C(7) 160.6(2) ? . . . .
C(2) Mo(1) C(8) C(9) -82.3(2) ? . . . .
C(8) Mo(1) C(2) O(2) -79(9) ? . . . .
C(2) Mo(1) C(9) C(8) 100.0(2) ? . . . .
C(2) Mo(1) C(9) C(10) -145.9(2) ? . . . .
C(9) Mo(1) C(2) O(2) -114(9) ? . . . .
C(2) Mo(1) C(10) C(9) 40.0(2) ? . . . .
C(2) Mo(1) C(10) C(11) -87.8(3) ? . . . .
C(2) Mo(1) C(10) C(15) 157.0(2) ? . . . .
C(10) Mo(1) C(2) O(2) -136(9) ? . . . .
C(2) Mo(1) C(15) C(7) 78.4(3) ? . . . .
C(2) Mo(1) C(15) C(10) -40.9(3) ? . . . .
C(2) Mo(1) C(15) C(14) -154.3(3) ? . . . .
C(15) Mo(1) C(2) O(2) -111(9) ? . . . .
C(3) Mo(1) C(4) C(5) -127.5(3) ? . . . .
C(3) Mo(1) C(4) C(6) 115.4(5) ? . . . .
C(3) Mo(1) C(5) C(4) 31.6(2) ? . . . .
C(5) Mo(1) C(3) C(4) -30.7(2) ? . . . .
C(3) Mo(1) C(7) C(8) 179.1(2) ? . . . .
C(3) Mo(1) C(7) C(15) 66.2(2) ? . . . .
C(3) Mo(1) C(7) C(16) -59.9(3) ? . . . .
C(7) Mo(1) C(3) C(4) -172.3(2) ? . . . .
C(3) Mo(1) C(8) C(7) -1.4(3) ? . . . .
C(3) Mo(1) C(8) C(9) 115.6(2) ? . . . .
C(8) Mo(1) C(3) C(4) -171.4(2) ? . . . .
C(3) Mo(1) C(9) C(8) -113.1(2) ? . . . .
C(3) Mo(1) C(9) C(10) 1.0(3) ? . . . .
C(9) Mo(1) C(3) C(4) -111.7(2) ? . . . .
C(3) Mo(1) C(10) C(9) -179.3(2) ? . . . .
C(3) Mo(1) C(10) C(11) 52.9(3) ? . . . .
C(3) Mo(1) C(10) C(15) -62.3(2) ? . . . .
C(10) Mo(1) C(3) C(4) -111.1(2) ? . . . .
C(3) Mo(1) C(15) C(7) -118.3(2) ? . . . .
C(3) Mo(1) C(15) C(10) 122.3(2) ? . . . .
C(3) Mo(1) C(15) C(14) 9.0(3) ? . . . .
C(15) Mo(1) C(3) C(4) -140.8(2) ? . . . .
C(5) Mo(1) C(4) C(3) 127.5(3) ? . . . .
C(5) Mo(1) C(4) C(6) -117.1(5) ? . . . .
C(4) Mo(1) C(7) C(8) 171.9(2) ? . . . .
C(4) Mo(1) C(7) C(15) 59.0(3) ? . . . .
C(4) Mo(1) C(7) C(16) -67.0(3) ? . . . .
C(7) Mo(1) C(4) C(3) 11.8(3) ? . . . .
C(7) Mo(1) C(4) C(5) -115.6(2) ? . . . .
C(7) Mo(1) C(4) C(6) 127.3(3) ? . . . .
C(4) Mo(1) C(8) C(7) -62.1(16) ? . . . .
C(4) Mo(1) C(8) C(9) 55.0(16) ? . . . .
C(8) Mo(1) C(4) C(3) 67.5(17) ? . . . .
C(8) Mo(1) C(4) C(5) -60.0(17) ? . . . .
C(8) Mo(1) C(4) C(6) -177.1(14) ? . . . .
C(4) Mo(1) C(9) C(8) -172.6(2) ? . . . .
C(4) Mo(1) C(9) C(10) -58.4(3) ? . . . .
C(9) Mo(1) C(4) C(3) 116.5(3) ? . . . .
C(9) Mo(1) C(4) C(5) -10.9(3) ? . . . .
C(9) Mo(1) C(4) C(6) -128.0(3) ? . . . .
C(4) Mo(1) C(10) C(9) 143.1(2) ? . . . .
C(4) Mo(1) C(10) C(11) 15.4(4) ? . . . .
C(4) Mo(1) C(10) C(15) -99.9(2) ? . . . .
C(10) Mo(1) C(4) C(3) 83.4(2) ? . . . .
C(10) Mo(1) C(4) C(5) -44.1(2) ? . . . .
C(10) Mo(1) C(4) C(6) -161.2(3) ? . . . .
C(4) Mo(1) C(15) C(7) -142.9(2) ? . . . .
C(4) Mo(1) C(15) C(10) 97.8(2) ? . . . .
C(4) Mo(1) C(15) C(14) -15.6(3) ? . . . .
C(15) Mo(1) C(4) C(3) 45.2(3) ? . . . .
C(15) Mo(1) C(4) C(5) -82.2(2) ? . . . .
C(15) Mo(1) C(4) C(6) 160.7(3) ? . . . .
C(5) Mo(1) C(7) C(8) 114.1(3) ? . . . .
C(5) Mo(1) C(7) C(15) 1.3(3) ? . . . .
C(5) Mo(1) C(7) C(16) -124.8(3) ? . . . .
C(7) Mo(1) C(5) C(4) 111.3(2) ? . . . .
C(5) Mo(1) C(8) C(7) -115.5(2) ? . . . .
C(5) Mo(1) C(8) C(9) 1.5(3) ? . . . .
C(8) Mo(1) C(5) C(4) 171.9(2) ? . . . .
C(5) Mo(1) C(9) C(8) -179.0(2) ? . . . .
C(5) Mo(1) C(9) C(10) -64.9(2) ? . . . .
C(9) Mo(1) C(5) C(4) 172.8(2) ? . . . .
C(5) Mo(1) C(10) C(9) 119.8(2) ? . . . .
C(5) Mo(1) C(10) C(11) -7.9(3) ? . . . .
C(5) Mo(1) C(10) C(15) -123.2(2) ? . . . .
C(10) Mo(1) C(5) C(4) 141.5(2) ? . . . .
C(5) Mo(1) C(15) C(7) -179.2(2) ? . . . .
C(5) Mo(1) C(15) C(10) 61.5(2) ? . . . .
C(5) Mo(1) C(15) C(14) -51.9(3) ? . . . .
C(15) Mo(1) C(5) C(4) 112.1(2) ? . . . .
C(7) Mo(1) C(8) C(9) 117.1(3) ? . . . .
C(8) Mo(1) C(7) C(15) -112.9(3) ? . . . .
C(8) Mo(1) C(7) C(16) 121.1(3) ? . . . .
C(7) Mo(1) C(9) C(8) -37.1(2) ? . . . .
C(7) Mo(1) C(9) C(10) 77.0(2) ? . . . .
C(9) Mo(1) C(7) C(8) 36.9(2) ? . . . .
C(9) Mo(1) C(7) C(15) -76.0(2) ? . . . .
C(9) Mo(1) C(7) C(16) 157.9(3) ? . . . .
C(7) Mo(1) C(10) C(9) -81.2(2) ? . . . .
C(7) Mo(1) C(10) C(11) 151.1(4) ? . . . .
C(7) Mo(1) C(10) C(15) 35.8(2) ? . . . .
C(10) Mo(1) C(7) C(8) 78.0(2) ? . . . .
C(10) Mo(1) C(7) C(15) -34.9(2) ? . . . .
C(10) Mo(1) C(7) C(16) -160.9(3) ? . . . .
C(7) Mo(1) C(15) C(10) -119.3(3) ? . . . .
C(7) Mo(1) C(15) C(14) 127.3(4) ? . . . .
C(15) Mo(1) C(7) C(8) 112.9(3) ? . . . .
C(15) Mo(1) C(7) C(16) -126.1(4) ? . . . .
C(8) Mo(1) C(9) C(10) 114.1(3) ? . . . .
C(9) Mo(1) C(8) C(7) -117.1(3) ? . . . .
C(8) Mo(1) C(10) C(9) -38.7(2) ? . . . .
C(8) Mo(1) C(10) C(11) -166.5(4) ? . . . .
C(8) Mo(1) C(10) C(15) 78.3(2) ? . . . .
C(10) Mo(1) C(8) C(7) -78.9(2) ? . . . .
C(10) Mo(1) C(8) C(9) 38.2(2) ? . . . .
C(8) Mo(1) C(15) C(7) 39.7(2) ? . . . .
C(8) Mo(1) C(15) C(10) -79.7(2) ? . . . .
C(8) Mo(1) C(15) C(14) 167.0(3) ? . . . .
C(15) Mo(1) C(8) C(7) -38.58(19) ? . . . .
C(15) Mo(1) C(8) C(9) 78.5(2) ? . . . .
C(9) Mo(1) C(10) C(11) -127.7(4) ? . . . .
C(9) Mo(1) C(10) C(15) 117.0(3) ? . . . .
C(10) Mo(1) C(9) C(8) -114.1(3) ? . . . .
C(9) Mo(1) C(15) C(7) 82.1(2) ? . . . .
C(9) Mo(1) C(15) C(10) -37.3(2) ? . . . .
C(9) Mo(1) C(15) C(14) -150.6(3) ? . . . .
C(15) Mo(1) C(9) C(8) -78.1(2) ? . . . .
C(15) Mo(1) C(9) C(10) 36.01(19) ? . . . .
C(10) Mo(1) C(15) C(7) 119.3(3) ? . . . .
C(10) Mo(1) C(15) C(14) -113.4(3) ? . . . .
C(15) Mo(1) C(10) C(9) -117.0(3) ? . . . .
C(15) Mo(1) C(10) C(11) 115.3(4) ? . . . .
C(17) N(1) C(18) N(2) 179.8(3) ? . . . .
C(17) N(1) C(18) B(1) -3.1(5) ? . . . .
C(18) N(1) C(17) C(16) 109.6(3) ? . . . .
C(17) N(1) C(19) C(20) 179.7(3) ? . . . .
C(19) N(1) C(17) C(16) -69.3(4) ? . . . .
C(18) N(1) C(19) C(20) 0.7(4) ? . . . .
C(19) N(1) C(18) N(2) -1.2(3) ? . . . .
C(19) N(1) C(18) B(1) 175.8(3) ? . . . .
C(18) N(2) C(20) C(19) -0.9(4) ? . . . .
C(20) N(2) C(18) N(1) 1.3(3) ? . . . .
C(20) N(2) C(18) B(1) -176.0(3) ? . . . .
C(21) N(2) C(18) N(1) -178.0(3) ? . . . .
C(21) N(2) C(18) B(1) 4.7(5) ? . . . .
C(21) N(2) C(20) C(19) 178.4(3) ? . . . .
Mo(1) C(3) C(4) C(5) 57.6(3) ? . . . .
Mo(1) C(3) C(4) C(6) -115.9(3) ? . . . .
C(3) C(4) C(5) Mo(1) -57.1(3) ? . . . .
C(6) C(4) C(5) Mo(1) 116.3(3) ? . . . .
Mo(1) C(7) C(8) C(9) -64.2(2) ? . . . .
Mo(1) C(7) C(15) C(10) 61.5(2) ? . . . .
Mo(1) C(7) C(15) C(14) -117.9(3) ? . . . .
Mo(1) C(7) C(16) C(17) -156.8(2) ? . . . .
C(8) C(7) C(15) Mo(1) -64.6(2) ? . . . .
C(8) C(7) C(15) C(10) -3.1(3) ? . . . .
C(8) C(7) C(15) C(14) 177.5(3) ? . . . .
C(15) C(7) C(8) Mo(1) 69.2(2) ? . . . .
C(15) C(7) C(8) C(9) 5.0(3) ? . . . .
C(8) C(7) C(16) C(17) -66.2(4) ? . . . .
C(16) C(7) C(8) Mo(1) -120.2(3) ? . . . .
C(16) C(7) C(8) C(9) 175.5(3) ? . . . .
C(15) C(7) C(16) C(17) 102.4(4) ? . . . .
C(16) C(7) C(15) Mo(1) 124.9(3) ? . . . .
C(16) C(7) C(15) C(10) -173.6(3) ? . . . .
C(16) C(7) C(15) C(14) 7.0(5) ? . . . .
Mo(1) C(8) C(9) C(10) -70.1(2) ? . . . .
C(7) C(8) C(9) Mo(1) 65.1(2) ? . . . .
C(7) C(8) C(9) C(10) -5.0(4) ? . . . .
Mo(1) C(9) C(10) C(11) 116.6(4) ? . . . .
Mo(1) C(9) C(10) C(15) -63.2(2) ? . . . .
C(8) C(9) C(10) Mo(1) 66.1(2) ? . . . .
C(8) C(9) C(10) C(11) -177.3(3) ? . . . .
C(8) C(9) C(10) C(15) 2.9(3) ? . . . .
Mo(1) C(10) C(11) C(12) -89.5(4) ? . . . .
Mo(1) C(10) C(15) C(7) -58.7(2) ? . . . .
Mo(1) C(10) C(15) C(14) 120.7(3) ? . . . .
C(9) C(10) C(11) C(12) -179.3(3) ? . . . .
C(9) C(10) C(15) Mo(1) 58.9(2) ? . . . .
C(9) C(10) C(15) C(7) 0.2(3) ? . . . .
C(9) C(10) C(15) C(14) 179.6(3) ? . . . .
C(11) C(10) C(15) Mo(1) -120.9(3) ? . . . .
C(11) C(10) C(15) C(7) -179.7(3) ? . . . .
C(11) C(10) C(15) C(14) -0.2(4) ? . . . .
C(15) C(10) C(11) C(12) 0.5(5) ? . . . .
C(10) C(11) C(12) C(13) -0.2(4) ? . . . .
C(11) C(12) C(13) C(14) -0.4(6) ? . . . .
C(12) C(13) C(14) C(15) 0.6(6) ? . . . .
C(13) C(14) C(15) Mo(1) 87.7(4) ? . . . .
C(13) C(14) C(15) C(7) 179.0(3) ? . . . .
C(13) C(14) C(15) C(10) -0.3(5) ? . . . .
C(7) C(16) C(17) N(1) 179.7(2) ? . . . .
N(1) C(18) B(1) C(22) -118.2(3) ? . . . .
N(1) C(18) B(1) C(24) 2.0(5) ? . . . .
N(1) C(18) B(1) C(26) 122.6(3) ? . . . .
N(2) C(18) B(1) C(22) 58.3(3) ? . . . .
N(2) C(18) B(1) C(24) 178.5(3) ? . . . .
N(2) C(18) B(1) C(26) -60.9(4) ? . . . .
N(1) C(19) C(20) N(2) 0.1(3) ? . . . .
C(23) C(22) B(1) C(18) 55.4(3) ? . . . .
C(23) C(22) B(1) C(24) -68.1(3) ? . . . .
C(23) C(22) B(1) C(26) 172.2(3) ? . . . .
C(25) C(24) B(1) C(18) -174.7(3) ? . . . .
C(25) C(24) B(1) C(22) -55.8(3) ? . . . .
C(25) C(24) B(1) C(26) 65.4(4) ? . . . .
C(27) C(26) B(1) C(18) -55.1(4) ? . . . .
C(27) C(26) B(1) C(22) -171.2(3) ? . . . .
C(27) C(26) B(1) C(24) 68.9(3) ? . . . .
