#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:40:30 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179072 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/34/4303471.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_4303471
loop_
_publ_author_name
'Martina E. Judmaier'
'Andreas Wallner'
'Gregor N. Stipicic'
'Karl Kirchner'
'Judith Baumgartner'
'Ferdinand Belaj'
'Nadia C. Mösch-Zanetti'
_publ_section_title
;
Molybdenum(VI) Dioxo Complexes with Tridentate Phenolate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10211
_journal_page_last               10221
_journal_paper_doi               10.1021/ic901201s
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C32 H46 Cl Mo N O3 S'
_chemical_formula_weight         656.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.330(2)
_cell_length_b                   11.243(2)
_cell_length_c                   14.653(3)
_cell_measurement_reflns_used    1097
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.884
_cell_measurement_theta_min      4.665
_cell_volume                     1616.8(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SMART APEX'
_diffrn_measurement_method       'ω scans'
_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  0.0928
_diffrn_reflns_av_sigmaI/netI    0.1467
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11658
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.9021
_exptl_absorpt_correction_T_min  0.8261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.058
_refine_diff_density_min         -1.597
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5619
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0870
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0541P)²+1.2156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1667
_reflns_number_gt                4380
_reflns_number_total             5619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901201s_si_002_4.cif
_cod_data_source_block           complex2
_cod_database_code               4303471
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
C15 C -0.0068(15) 0.6823(13) 0.0908(10) 0.021(4) Uani 0.682(13) 1 d PU A 1
H15A H -0.0858 0.6301 0.0607 0.025 Uiso 0.682(13) 1 calc PR A 1
H15B H -0.0405 0.7650 0.0889 0.025 Uiso 0.682(13) 1 calc PR A 1
C16 C 0.1427(15) 0.5566(12) 0.0395(11) 0.022(4) Uani 0.682(13) 1 d PU A 1
H16A H 0.0662 0.5037 0.0056 0.027 Uiso 0.682(13) 1 calc PR A 1
H16B H 0.1765 0.5306 0.1073 0.027 Uiso 0.682(13) 1 calc PR A 1
C18 C 0.0051(16) 0.7049(13) -0.0659(10) 0.029(4) Uani 0.682(13) 1 d PU A 1
H18A H -0.0649 0.6437 -0.0894 0.043 Uiso 0.682(13) 1 calc PR A 1
H18B H 0.0628 0.7084 -0.1077 0.043 Uiso 0.682(13) 1 calc PR A 1
H18C H -0.0387 0.7823 -0.0661 0.043 Uiso 0.682(13) 1 calc PR A 1
C33 C 0.079(2) 0.568(2) 0.1066(17) 0.002(5) Uani 0.318(13) 1 d PU A 2
H33A H 0.1613 0.5166 0.1245 0.002 Uiso 0.318(13) 1 calc PR A 2
H33B H -0.0022 0.5183 0.0766 0.002 Uiso 0.318(13) 1 calc PR A 2
C34 C -0.038(3) 0.730(3) 0.005(2) 0.017(7) Uani 0.318(13) 1 d PU A 2
H34A H -0.1060 0.6716 -0.0306 0.025 Uiso 0.318(13) 1 calc PR A 2
H34B H -0.0357 0.7968 -0.0372 0.025 Uiso 0.318(13) 1 calc PR A 2
H34C H -0.0620 0.7582 0.0606 0.025 Uiso 0.318(13) 1 calc PR A 2
C35 C 0.113(4) 0.611(3) -0.049(2) 0.037(9) Uani 0.318(13) 1 d PU A 2
H35A H 0.1157 0.6681 -0.0998 0.044 Uiso 0.318(13) 1 calc PR A 2
H35B H 0.0381 0.5533 -0.0767 0.044 Uiso 0.318(13) 1 calc PR A 2
Mo1 Mo 0.26801(8) 0.82231(7) 0.10370(6) 0.0225(2) Uani 1 1 d . A .
Cl1 Cl 0.2525(3) 0.8635(2) -0.0590(2) 0.0485(9) Uani 1 1 d . . .
N1 N 0.0926(8) 0.6745(7) 0.0363(6) 0.0213(19) Uani 1 1 d . . .
S1 S 0.4023(3) 0.6219(3) 0.0741(2) 0.0346(7) Uani 1 1 d . . .
O1 O 0.2792(8) 0.7312(8) 0.2162(5) 0.041(2) Uani 1 1 d . . .
O2 O 0.4196(8) 0.8952(7) 0.1474(5) 0.0375(19) Uani 1 1 d . . .
O3 O 0.1446(9) 0.9187(7) 0.1092(8) 0.064(3) Uani 1 1 d . . .
C1 C 0.0643(12) 0.6422(13) 0.2012(8) 0.051(4) Uani 1 1 d . . .
C2 C -0.0260(12) 0.5900(10) 0.2435(7) 0.031(3) Uani 1 1 d . A .
H2 H -0.1095 0.5569 0.2043 0.038 Uiso 1 1 calc R . .
C3 C 0.0065(9) 0.5866(8) 0.3429(7) 0.018(2) Uani 1 1 d . . .
C4 C 0.1340(9) 0.6358(8) 0.3966(7) 0.021(2) Uani 1 1 d . A .
H4 H 0.1572 0.6345 0.4646 0.026 Uiso 1 1 calc R . .
C5 C 0.2265(9) 0.6850(8) 0.3578(7) 0.018(2) Uani 1 1 d . . .
C6 C 0.1872(11) 0.6869(9) 0.2581(8) 0.030(3) Uani 1 1 d . A .
C7 C -0.0883(10) 0.5315(9) 0.3930(8) 0.024(2) Uani 1 1 d . A .
C8 C -0.2258(11) 0.4912(10) 0.3208(7) 0.027(3) Uani 1 1 d . . .
H8A H -0.2691 0.5587 0.2804 0.041 Uiso 1 1 calc R A .
H8B H -0.2859 0.4620 0.3560 0.041 Uiso 1 1 calc R . .
H8C H -0.2094 0.4275 0.2801 0.041 Uiso 1 1 calc R . .
C9 C -0.1201(10) 0.6191(10) 0.4633(8) 0.031(3) Uani 1 1 d . . .
H9A H -0.0357 0.6394 0.5140 0.046 Uiso 1 1 calc R A .
H9B H -0.1843 0.5824 0.4919 0.046 Uiso 1 1 calc R . .
H9C H -0.1606 0.6914 0.4288 0.046 Uiso 1 1 calc R . .
C10 C -0.0172(11) 0.4194(9) 0.4500(8) 0.035(3) Uani 1 1 d . . .
H10A H -0.0087 0.3581 0.4047 0.053 Uiso 1 1 calc R A .
H10B H -0.0720 0.3887 0.4887 0.053 Uiso 1 1 calc R . .
H10C H 0.0736 0.4412 0.4922 0.053 Uiso 1 1 calc R . .
C11 C 0.3615(11) 0.7353(10) 0.4240(7) 0.023(3) Uani 1 1 d U A .
C12 C 0.3775(12) 0.7256(10) 0.5285(7) 0.037(3) Uani 1 1 d . . .
H12A H 0.2987 0.7621 0.5413 0.056 Uiso 1 1 calc R A .
H12B H 0.4608 0.7668 0.5657 0.056 Uiso 1 1 calc R . .
H12C H 0.3833 0.6416 0.5471 0.056 Uiso 1 1 calc R . .
C13 C 0.3630(11) 0.8710(8) 0.3998(8) 0.024(3) Uani 1 1 d . . .
H13A H 0.2843 0.9101 0.4106 0.036 Uiso 1 1 calc R A .
H13B H 0.3586 0.8805 0.3325 0.036 Uiso 1 1 calc R . .
H13C H 0.4471 0.9072 0.4413 0.036 Uiso 1 1 calc R . .
C14 C 0.4842(9) 0.6762(9) 0.4040(8) 0.030(3) Uani 1 1 d . . .
H14A H 0.5684 0.7152 0.4424 0.045 Uiso 1 1 calc R A .
H14B H 0.4749 0.6839 0.3356 0.045 Uiso 1 1 calc R . .
H14C H 0.4874 0.5918 0.4212 0.045 Uiso 1 1 calc R . .
C17 C 0.2607(11) 0.5406(10) -0.0066(9) 0.041(3) Uani 1 1 d . A .
H17A H 0.2345 0.5745 -0.0722 0.049 Uiso 1 1 calc R B 1
H17B H 0.2838 0.4556 -0.0096 0.049 Uiso 1 1 calc R B 1
C19 C 0.5014(12) 0.6498(10) -0.0056(9) 0.040(3) Uani 1 1 d U A .
H19A H 0.5314 0.5735 -0.0262 0.048 Uiso 1 1 calc R . .
H19B H 0.4453 0.6925 -0.0636 0.048 Uiso 1 1 calc R . .
C20 C 0.6241(12) 0.7240(12) 0.0467(9) 0.050(4) Uani 1 1 d . . .
H20A H 0.5937 0.8006 0.0645 0.074 Uiso 1 1 calc R A .
H20B H 0.6802 0.7374 0.0047 0.074 Uiso 1 1 calc R . .
H20C H 0.6779 0.6821 0.1048 0.074 Uiso 1 1 calc R . .
C21 C 0.4152(9) 0.3106(12) 0.2081(6) 0.026(2) Uani 1 1 d . . .
H21 H 0.4741 0.3330 0.1725 0.031 Uiso 1 1 calc R . .
C22 C 0.3649(12) 0.3979(10) 0.2575(8) 0.035(3) Uani 1 1 d . . .
H22 H 0.3883 0.4792 0.2544 0.042 Uiso 1 1 calc R . .
C23 C 0.2812(12) 0.3640(10) 0.3102(9) 0.036(3) Uani 1 1 d . . .
H23 H 0.2488 0.4207 0.3460 0.043 Uiso 1 1 calc R . .
C24 C 0.2459(11) 0.2458(10) 0.3096(9) 0.029(3) Uani 1 1 d . . .
H24 H 0.1853 0.2219 0.3433 0.035 Uiso 1 1 calc R . .
C25 C 0.2940(11) 0.1645(9) 0.2633(8) 0.031(3) Uani 1 1 d . . .
H25 H 0.2694 0.0834 0.2657 0.037 Uiso 1 1 calc R . .
C26 C 0.3806(10) 0.1972(9) 0.2112(7) 0.026(2) Uani 1 1 d . . .
H26 H 0.4146 0.1385 0.1779 0.031 Uiso 1 1 calc R . .
C27 C 0.7581(12) 0.1167(9) 0.2845(8) 0.030(3) Uani 1 1 d . . .
H27 H 0.7124 0.1887 0.2892 0.036 Uiso 1 1 calc R . .
C28 C 0.6943(11) 0.0085(11) 0.2875(7) 0.036(3) Uani 1 1 d . . .
H28 H 0.6048 0.0059 0.2925 0.044 Uiso 1 1 calc R . .
C29 C 0.7635(11) -0.0943(10) 0.2830(8) 0.034(3) Uani 1 1 d . . .
H29 H 0.7211 -0.1685 0.2861 0.040 Uiso 1 1 calc R . .
C30 C 0.8908(13) -0.0936(10) 0.2742(9) 0.045(3) Uani 1 1 d . . .
H30 H 0.9359 -0.1658 0.2694 0.054 Uiso 1 1 calc R . .
C31 C 0.9547(12) 0.0187(12) 0.2725(8) 0.036(3) Uani 1 1 d . . .
H31 H 1.0452 0.0227 0.2696 0.043 Uiso 1 1 calc R . .
C32 C 0.8825(10) 0.1211(12) 0.2752(8) 0.036(3) Uani 1 1 d . . .
H32 H 0.9220 0.1962 0.2703 0.043 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
S S 0.1246 0.1234 '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
N1 C15 C1 110.2(10) . . ?
N1 C16 C17 114.6(10) . . ?
N1 C33 C1 101.9(14) . . ?
N1 C35 C17 105(2) . . ?
O3 Mo1 O2 106.9(4) . . ?
O3 Mo1 O1 98.4(4) . . ?
O2 Mo1 O1 97.6(3) . . ?
O3 Mo1 Cl1 96.1(4) . . ?
O2 Mo1 Cl1 92.8(3) . . ?
O1 Mo1 Cl1 158.8(2) . . ?
O3 Mo1 N1 88.9(3) . . ?
O2 Mo1 N1 164.2(3) . . ?
O1 Mo1 N1 79.7(3) . . ?
Cl1 Mo1 N1 85.29(19) . . ?
O3 Mo1 S1 162.9(3) . . ?
O2 Mo1 S1 90.2(3) . . ?
O1 Mo1 S1 78.4(3) . . ?
Cl1 Mo1 S1 83.19(10) . . ?
N1 Mo1 S1 74.0(2) . . ?
C16 N1 C34 135.7(15) . . ?
C16 N1 C15 110.1(9) . . ?
C34 N1 C15 53.5(13) . . ?
C16 N1 C35 56.0(15) . . ?
C34 N1 C35 107.4(18) . . ?
C15 N1 C35 140.3(17) . . ?
C16 N1 C18 109.8(10) . . ?
C34 N1 C18 51.2(13) . . ?
C15 N1 C18 102.5(9) . . ?
C35 N1 C18 59.1(14) . . ?
C16 N1 C33 52.3(10) . . ?
C34 N1 C33 105.6(15) . . ?
C15 N1 C33 59.4(10) . . ?
C35 N1 C33 103.7(18) . . ?
C18 N1 C33 130.5(12) . . ?
C16 N1 Mo1 114.1(7) . . ?
C34 N1 Mo1 110.2(12) . . ?
C15 N1 Mo1 107.1(7) . . ?
C35 N1 Mo1 112.5(15) . . ?
C18 N1 Mo1 112.5(7) . . ?
C33 N1 Mo1 116.8(10) . . ?
C19 S1 C17 99.8(6) . . ?
C19 S1 Mo1 112.1(4) . . ?
C17 S1 Mo1 99.9(4) . . ?
C6 O1 Mo1 135.6(7) . . ?
C6 C1 C2 120.0(10) . . ?
C6 C1 C15 123.3(11) . . ?
C2 C1 C15 113.7(10) . . ?
C6 C1 C33 112.3(12) . . ?
C2 C1 C33 113.9(12) . . ?
C15 C1 C33 55.9(10) . . ?
C3 C2 C1 119.9(10) . . ?
C2 C3 C4 116.7(9) . . ?
C2 C3 C7 122.3(9) . . ?
C4 C3 C7 121.0(9) . . ?
C5 C4 C3 125.0(9) . . ?
C4 C5 C6 115.4(9) . . ?
C4 C5 C11 119.9(9) . . ?
C6 C5 C11 124.6(9) . . ?
O1 C6 C1 119.7(10) . . ?
O1 C6 C5 117.4(9) . . ?
C1 C6 C5 122.9(10) . . ?
C3 C7 C9 111.5(8) . . ?
C3 C7 C8 112.2(8) . . ?
C9 C7 C8 107.7(8) . . ?
C3 C7 C10 108.6(8) . . ?
C9 C7 C10 108.9(9) . . ?
C8 C7 C10 107.8(8) . . ?
C12 C11 C5 114.1(9) . . ?
C12 C11 C14 109.3(9) . . ?
C5 C11 C14 111.1(9) . . ?
C12 C11 C13 107.3(10) . . ?
C5 C11 C13 106.6(8) . . ?
C14 C11 C13 108.1(9) . . ?
C16 C17 C35 50.4(13) . . ?
C16 C17 S1 103.7(8) . . ?
C35 C17 S1 117.8(15) . . ?
C20 C19 S1 108.8(8) . . ?
C26 C21 C22 120.2(10) . . ?
C23 C22 C21 119.4(11) . . ?
C24 C23 C22 118.2(12) . . ?
C25 C24 C23 122.0(12) . . ?
C24 C25 C26 120.4(10) . . ?
C21 C26 C25 119.8(10) . . ?
C32 C27 C28 121.1(11) . . ?
C29 C28 C27 118.4(10) . . ?
C30 C29 C28 122.2(11) . . ?
C29 C30 C31 118.2(11) . . ?
C32 C31 C30 118.7(11) . . ?
C27 C32 C31 121.2(12) . . ?
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
C15 N1 1.488(14) . ?
C15 C1 1.618(17) . ?
C16 N1 1.418(15) . ?
C16 C17 1.577(17) . ?
C18 N1 1.527(15) . ?
C33 N1 1.61(2) . ?
C33 C1 1.67(3) . ?
C34 N1 1.42(3) . ?
C35 N1 1.51(3) . ?
C35 C17 1.66(3) . ?
Mo1 O3 1.694(8) . ?
Mo1 O2 1.705(7) . ?
Mo1 O1 1.913(8) . ?
Mo1 Cl1 2.384(3) . ?
Mo1 N1 2.430(8) . ?
Mo1 S1 2.750(3) . ?
S1 C19 1.805(10) . ?
S1 C17 1.815(12) . ?
O1 C6 1.377(12) . ?
C1 C6 1.377(14) . ?
C1 C2 1.401(15) . ?
C2 C3 1.389(13) . ?
C3 C4 1.419(12) . ?
C3 C7 1.526(13) . ?
C4 C5 1.371(13) . ?
C5 C6 1.389(14) . ?
C5 C11 1.537(15) . ?
C7 C9 1.532(14) . ?
C7 C8 1.551(14) . ?
C7 C10 1.562(14) . ?
C11 C12 1.491(14) . ?
C11 C14 1.538(15) . ?
C11 C13 1.567(14) . ?
C19 C20 1.511(16) . ?
C21 C26 1.330(16) . ?
C21 C22 1.412(15) . ?
C22 C23 1.381(16) . ?
C23 C24 1.377(15) . ?
C24 C25 1.324(15) . ?
C25 C26 1.395(15) . ?
C27 C32 1.334(14) . ?
C27 C28 1.391(16) . ?
C28 C29 1.371(15) . ?
C29 C30 1.360(16) . ?
C30 C31 1.429(16) . ?
C31 C32 1.380(16) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17 C16 N1 C34 128(2) . . . . ?
C17 C16 N1 C15 -173.8(11) . . . . ?
C17 C16 N1 C35 48.4(19) . . . . ?
C17 C16 N1 C18 74.0(14) . . . . ?
C17 C16 N1 C33 -159.5(18) . . . . ?
C17 C16 N1 Mo1 -53.3(13) . . . . ?
C1 C15 N1 C16 58.6(14) . . . . ?
C1 C15 N1 C34 -169(2) . . . . ?
C1 C15 N1 C35 119(2) . . . . ?
C1 C15 N1 C18 175.5(10) . . . . ?
C1 C15 N1 C33 45.5(13) . . . . ?
C1 C15 N1 Mo1 -65.9(11) . . . . ?
C17 C35 N1 C16 -42.1(15) . . . . ?
C17 C35 N1 C34 -176.0(19) . . . . ?
C17 C35 N1 C15 -123(2) . . . . ?
C17 C35 N1 C18 166(3) . . . . ?
C17 C35 N1 C33 -65(2) . . . . ?
C17 C35 N1 Mo1 63(2) . . . . ?
C1 C33 N1 C16 154.0(19) . . . . ?
C1 C33 N1 C34 -69.6(18) . . . . ?
C1 C33 N1 C15 -41.6(11) . . . . ?
C1 C33 N1 C35 177.5(17) . . . . ?
C1 C33 N1 C18 -121.6(14) . . . . ?
C1 C33 N1 Mo1 53.2(15) . . . . ?
O3 Mo1 N1 C16 -163.8(8) . . . . ?
O2 Mo1 N1 C16 16.2(15) . . . . ?
O1 Mo1 N1 C16 -65.1(8) . . . . ?
Cl1 Mo1 N1 C16 99.9(8) . . . . ?
S1 Mo1 N1 C16 15.7(7) . . . . ?
O3 Mo1 N1 C34 15.0(13) . . . . ?
O2 Mo1 N1 C34 -165.0(16) . . . . ?
O1 Mo1 N1 C34 113.7(13) . . . . ?
Cl1 Mo1 N1 C34 -81.3(13) . . . . ?
S1 Mo1 N1 C34 -165.5(13) . . . . ?
O3 Mo1 N1 C15 -41.7(8) . . . . ?
O2 Mo1 N1 C15 138.3(11) . . . . ?
O1 Mo1 N1 C15 57.0(7) . . . . ?
Cl1 Mo1 N1 C15 -137.9(7) . . . . ?
S1 Mo1 N1 C15 137.8(7) . . . . ?
O3 Mo1 N1 C35 134.8(16) . . . . ?
O2 Mo1 N1 C35 -45(2) . . . . ?
O1 Mo1 N1 C35 -126.5(15) . . . . ?
Cl1 Mo1 N1 C35 38.5(15) . . . . ?
S1 Mo1 N1 C35 -45.7(15) . . . . ?
O3 Mo1 N1 C18 70.2(9) . . . . ?
O2 Mo1 N1 C18 -109.8(13) . . . . ?
O1 Mo1 N1 C18 168.9(8) . . . . ?
Cl1 Mo1 N1 C18 -26.0(8) . . . . ?
S1 Mo1 N1 C18 -110.3(8) . . . . ?
O3 Mo1 N1 C33 -105.5(11) . . . . ?
O2 Mo1 N1 C33 74.5(16) . . . . ?
O1 Mo1 N1 C33 -6.8(11) . . . . ?
Cl1 Mo1 N1 C33 158.3(10) . . . . ?
S1 Mo1 N1 C33 74.0(10) . . . . ?
O3 Mo1 S1 C19 122.8(13) . . . . ?
O2 Mo1 S1 C19 -58.7(5) . . . . ?
O1 Mo1 S1 C19 -156.4(5) . . . . ?
Cl1 Mo1 S1 C19 34.1(5) . . . . ?
N1 Mo1 S1 C19 121.2(5) . . . . ?
O3 Mo1 S1 C17 17.9(14) . . . . ?
O2 Mo1 S1 C17 -163.6(5) . . . . ?
O1 Mo1 S1 C17 98.7(5) . . . . ?
Cl1 Mo1 S1 C17 -70.8(4) . . . . ?
N1 Mo1 S1 C17 16.3(5) . . . . ?
O3 Mo1 O1 C6 40.2(10) . . . . ?
O2 Mo1 O1 C6 148.7(9) . . . . ?
Cl1 Mo1 O1 C6 -92.5(11) . . . . ?
N1 Mo1 O1 C6 -47.1(9) . . . . ?
S1 Mo1 O1 C6 -122.7(9) . . . . ?
N1 C15 C1 C6 50.1(17) . . . . ?
N1 C15 C1 C2 -149.6(11) . . . . ?
N1 C15 C1 C33 -45.9(13) . . . . ?
N1 C33 C1 C6 -76.6(16) . . . . ?
N1 C33 C1 C2 142.7(12) . . . . ?
N1 C33 C1 C15 39.4(10) . . . . ?
C6 C1 C2 C3 2(2) . . . . ?
C15 C1 C2 C3 -159.0(11) . . . . ?
C33 C1 C2 C3 139.4(13) . . . . ?
C1 C2 C3 C4 -1.2(16) . . . . ?
C1 C2 C3 C7 179.6(11) . . . . ?
C2 C3 C4 C5 -0.4(15) . . . . ?
C7 C3 C4 C5 178.8(9) . . . . ?
C3 C4 C5 C6 1.2(14) . . . . ?
C3 C4 C5 C11 -180.0(9) . . . . ?
Mo1 O1 C6 C1 38.4(16) . . . . ?
Mo1 O1 C6 C5 -144.4(8) . . . . ?
C2 C1 C6 O1 175.8(11) . . . . ?
C15 C1 C6 O1 -25.0(19) . . . . ?
C33 C1 C6 O1 37.9(18) . . . . ?
C2 C1 C6 C5 -1(2) . . . . ?
C15 C1 C6 C5 157.9(11) . . . . ?
C33 C1 C6 C5 -139.2(13) . . . . ?
C4 C5 C6 O1 -177.5(9) . . . . ?
C11 C5 C6 O1 3.8(15) . . . . ?
C4 C5 C6 C1 -0.3(16) . . . . ?
C11 C5 C6 C1 -179.1(12) . . . . ?
C2 C3 C7 C9 -125.7(11) . . . . ?
C4 C3 C7 C9 55.2(12) . . . . ?
C2 C3 C7 C8 -4.8(14) . . . . ?
C4 C3 C7 C8 176.1(8) . . . . ?
C2 C3 C7 C10 114.4(11) . . . . ?
C4 C3 C7 C10 -64.7(11) . . . . ?
C4 C5 C11 C12 -0.6(14) . . . . ?
C6 C5 C11 C12 178.2(10) . . . . ?
C4 C5 C11 C14 123.6(10) . . . . ?
C6 C5 C11 C14 -57.7(12) . . . . ?
C4 C5 C11 C13 -118.9(10) . . . . ?
C6 C5 C11 C13 59.9(13) . . . . ?
N1 C16 C17 C35 -47.3(19) . . . . ?
N1 C16 C17 S1 67.6(13) . . . . ?
N1 C35 C17 C16 40.4(14) . . . . ?
N1 C35 C17 S1 -44(3) . . . . ?
C19 S1 C17 C16 -157.9(8) . . . . ?
Mo1 S1 C17 C16 -43.3(8) . . . . ?
C19 S1 C17 C35 -105.7(16) . . . . ?
Mo1 S1 C17 C35 8.9(16) . . . . ?
C17 S1 C19 C20 177.1(9) . . . . ?
Mo1 S1 C19 C20 72.1(9) . . . . ?
C26 C21 C22 C23 1.1(15) . . . . ?
C21 C22 C23 C24 -2.4(17) . . . . ?
C22 C23 C24 C25 2.7(19) . . . . ?
C23 C24 C25 C26 -1.6(18) . . . . ?
C22 C21 C26 C25 0.1(15) . . . . ?
C24 C25 C26 C21 0.2(16) . . . . ?
C32 C27 C28 C29 1.6(16) . . . . ?
C27 C28 C29 C30 -1.1(16) . . . . ?
C28 C29 C30 C31 1.8(17) . . . . ?
C29 C30 C31 C32 -3.1(17) . . . . ?
C28 C27 C32 C31 -3.0(17) . . . . ?
C30 C31 C32 C27 3.7(17) . . . . ?
