#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:08:34 +0100 (vie 25 de mar de 2016) $
#$Revision: 180027 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/21/7032145.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_7032145
loop_
_publ_author_name
'Hasenaka, Yuki'
'Okamura, Taka-Aki'
'Tatsumi, Miki'
'Inazumi, Naoya'
'Onitsuka, Kiyotaka'
_publ_section_title
;
 Behavior of anionic molybdenum(iv, vi) and tungsten(iv, vi) complexes
 containing bulky hydrophobic dithiolate ligands and intramolecular NHS
 hydrogen bonds in nonpolar solvents.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15491
_journal_page_last               15502
_journal_paper_doi               10.1039/c4dt01646g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C173 H227 Mo N11 O5 S4'
_chemical_formula_sum            'C173 H227 Mo N11 O5 S4'
_chemical_formula_weight         2764.82
_chemical_name_systematic
;
(NEt4)2[MoO{S2C6H2[NHCOC(C6H4-t-Bu)3]2}2]-toluene-5(CH3CN)
;
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Efflorescent'
_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   geom
_audit_creation_date             2014-08-06
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 107.993(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   39.1189(16)
_cell_length_b                   23.7467(11)
_cell_length_c                   20.0641(14)
_cell_measurement_reflns_used    35049
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.03
_cell_volume                     17726.9(18)
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2006)'
_computing_data_collection       'RAPID AUTO (Rigaku, 2006)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2006)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            67945
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.029
_diffrn_source
;
 MicroMax-007HF microfocus rotating anode X-ray generator
;
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  0.9696
_exptl_absorpt_correction_T_min  0.9663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5952
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene, acetonitrile'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.274
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1037
_refine_ls_number_reflns         15566
_refine_ls_number_restraints     699
_refine_ls_restrained_S_all      1.280
_refine_ls_R_factor_all          0.1646
_refine_ls_R_factor_gt           0.1148
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3344
_refine_ls_wR_factor_ref         0.3668
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9361
_reflns_number_total             15566
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt01646g2.cif
_cod_data_source_block           1-Mo-toluene-5(CH3CN)
_cod_depositor_comments
'Adding full bibliography for 7032142--7032147.cif.'
_cod_database_code               7032145
#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.
;
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.970
_shelxl_version_number           2014/6
#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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.5000 0.76815(4) 0.2500 0.0663(4) Uani 0.770(2) 2 d S TU P A 1
Mo1B Mo 0.5000 0.67814(15) 0.2500 0.0750(12) Uani 0.230(2) 2 d S TU P A 2
S1 S 0.45370(16) 0.73543(18) 0.2965(3) 0.0782(12) Uani 0.770(2) 1 d . U P A 1
S2 S 0.53909(16) 0.73862(17) 0.3605(3) 0.0787(12) Uani 0.770(2) 1 d . U P A 1
S1B S 0.4553(6) 0.7130(8) 0.2951(12) 0.095(4) Uani 0.230(2) 1 d . U P A 2
S2B S 0.5384(6) 0.7139(7) 0.3592(10) 0.092(4) Uani 0.230(2) 1 d . U P A 2
O1 O 0.40135(10) 0.6640(2) 0.4759(3) 0.1069(15) Uani 1 1 d . U . . .
O2 O 0.57589(9) 0.7132(2) 0.62802(19) 0.0892(12) Uani 1 1 d . U . . .
O3 O 0.5000 0.8324(4) 0.2500 0.0848(18) Uani 0.770(2) 2 d S TU P A 1
O3B O 0.5000 0.6112(15) 0.2500 0.091(6) Uani 0.230(2) 2 d S TU P A 2
N1 N 0.41537(10) 0.72462(19) 0.4034(2) 0.0689(12) Uani 1 1 d . U . . .
H1 H 0.4065 0.7439 0.3645 0.083 Uiso 1 1 calc R U . . .
N2 N 0.56592(10) 0.7327(2) 0.5132(2) 0.0726(12) Uani 1 1 d . U . . .
H2 H 0.5768 0.7411 0.4822 0.087 Uiso 1 1 calc R U . . .
N3 N 0.5048(4) 0.9318(7) 0.3944(9) 0.223(7) Uani 0.5 1 d D U P . .
N4 N 0.4857(7) 0.5530(9) 0.3835(13) 0.291(12) Uani 0.3852(10) 1 d D U P A 1
N5 N 0.3906(4) 0.7173(6) 0.6855(7) 0.225(5) Uani 1 1 d . U . . .
N6 N 0.4640(10) 0.8758(18) 0.589(2) 0.79(3) Uani 1 1 d D U . . .
N7 N 0.5923(19) 0.473(2) 0.475(3) 0.44(2) Uani 0.5 1 d D U P B 1
C11 C 0.47494(13) 0.7267(2) 0.3878(2) 0.0682(14) Uani 1 1 d . U . . .
C12 C 0.51213(13) 0.7291(2) 0.4153(2) 0.0684(14) Uani 1 1 d . U . . .
C13 C 0.52805(13) 0.7269(3) 0.4873(3) 0.0750(15) Uani 1 1 d . U . . .
C14 C 0.50628(17) 0.7223(5) 0.5309(3) 0.142(4) Uani 1 1 d . U . . .
H3 H 0.5169 0.7214 0.5803 0.171 Uiso 1 1 calc R U . . .
C15 C 0.47003(16) 0.7192(4) 0.5025(3) 0.123(3) Uani 1 1 d . U . . .
H4 H 0.4556 0.7152 0.5325 0.148 Uiso 1 1 calc R U . . .
C16 C 0.45404(13) 0.7217(3) 0.4322(3) 0.0740(15) Uani 1 1 d . U . . .
C17 C 0.39217(13) 0.7007(3) 0.4308(3) 0.0683(13) Uani 1 1 d . U . . .
C18 C 0.35264(12) 0.7211(2) 0.4036(2) 0.0572(11) Uani 1 1 d . U . . .
C27 C 0.58722(13) 0.7267(2) 0.5804(3) 0.0679(13) Uani 1 1 d . U . . .
C28 C 0.62804(12) 0.7407(2) 0.5955(2) 0.0608(11) Uani 1 1 d . U . . .
C31 C 0.5360(7) 0.9286(12) 0.3621(16) 0.309(13) Uani 0.5 1 d D U P . .
H5 H 0.5265 0.9245 0.3105 0.371 Uiso 0.5 1 calc R U P . .
H6 H 0.5509 0.9631 0.3731 0.371 Uiso 0.5 1 calc R U P . .
C32 C 0.5582(7) 0.8773(15) 0.3946(15) 0.318(16) Uani 0.5 1 d D U P . .
H7 H 0.5784 0.8733 0.3758 0.381 Uiso 0.5 1 calc R U P . .
H8 H 0.5673 0.8819 0.4455 0.381 Uiso 0.5 1 calc R U P . .
H9 H 0.5430 0.8435 0.3833 0.381 Uiso 0.5 1 calc R U P . .
C33 C 0.4874(6) 0.8742(8) 0.3871(14) 0.239(10) Uani 0.5 1 d D U P . .
H10 H 0.4892 0.8567 0.3436 0.287 Uiso 0.5 1 calc R U P . .
H11 H 0.5015 0.8506 0.4268 0.287 Uiso 0.5 1 calc R U P . .
C34 C 0.4505(6) 0.8721(8) 0.3852(13) 0.174(7) Uani 0.5 1 d D U P . .
H12 H 0.4423 0.8329 0.3804 0.209 Uiso 0.5 1 calc R U P . .
H13 H 0.4482 0.8880 0.4287 0.209 Uiso 0.5 1 calc R U P . .
H14 H 0.4359 0.8941 0.3452 0.209 Uiso 0.5 1 calc R U P . .
C35 C 0.4789(6) 0.9762(9) 0.3584(11) 0.242(10) Uani 0.5 1 d D U P . .
H15 H 0.4918 1.0126 0.3628 0.291 Uiso 0.5 1 calc R U P . .
H16 H 0.4603 0.9801 0.3822 0.291 Uiso 0.5 1 calc R U P . .
C36 C 0.4606(9) 0.9638(14) 0.2812(12) 0.275(14) Uani 0.5 1 d D U P . .
H17 H 0.4439 0.9944 0.2603 0.330 Uiso 0.5 1 calc R U P . .
H18 H 0.4789 0.9608 0.2571 0.330 Uiso 0.5 1 calc R U P . .
H19 H 0.4474 0.9283 0.2765 0.330 Uiso 0.5 1 calc R U P . .
C37 C 0.5215(7) 0.9454(9) 0.4723(10) 0.248(10) Uani 0.5 1 d D U P . .
H20 H 0.5384 0.9773 0.4767 0.298 Uiso 0.5 1 calc R U P . .
H21 H 0.5022 0.9579 0.4911 0.298 Uiso 0.5 1 calc R U P . .
C38 C 0.5417(5) 0.8970(9) 0.5174(11) 0.216(10) Uani 0.5 1 d D U P . .
H22 H 0.5514 0.9096 0.5661 0.260 Uiso 0.5 1 calc R U P . .
H23 H 0.5252 0.8654 0.5147 0.260 Uiso 0.5 1 calc R U P . .
H24 H 0.5615 0.8849 0.5003 0.260 Uiso 0.5 1 calc R U P . .
C41 C 0.4873(11) 0.5987(8) 0.3355(16) 0.291(15) Uani 0.3852(10) 1 d D U P A 1
H25 H 0.5064 0.6250 0.3614 0.349 Uiso 0.3852(10) 1 calc R U P A 1
H26 H 0.4643 0.6195 0.3241 0.349 Uiso 0.3852(10) 1 calc R U P A 1
C42 C 0.494(2) 0.5845(15) 0.267(3) 0.278(18) Uani 0.3852(10) 1 d D U P A 1
H27 H 0.4943 0.6193 0.2411 0.334 Uiso 0.3852(10) 1 calc R U P A 1
H28 H 0.5172 0.5653 0.2769 0.334 Uiso 0.3852(10) 1 calc R U P A 1
H29 H 0.4748 0.5598 0.2394 0.334 Uiso 0.3852(10) 1 calc R U P A 1
C43 C 0.4480(7) 0.5295(13) 0.365(2) 0.345(16) Uani 0.3852(10) 1 d D U P A 1
H30 H 0.4437 0.5044 0.3239 0.414 Uiso 0.3852(10) 1 calc R U P A 1
H31 H 0.4458 0.5066 0.4048 0.414 Uiso 0.3852(10) 1 calc R U P A 1
C44 C 0.4199(8) 0.5751(18) 0.349(3) 0.293(17) Uani 0.3852(10) 1 d D U P A 1
H32 H 0.3960 0.5580 0.3375 0.351 Uiso 0.3852(10) 1 calc R U P A 1
H33 H 0.4238 0.5996 0.3901 0.351 Uiso 0.3852(10) 1 calc R U P A 1
H34 H 0.4217 0.5974 0.3092 0.351 Uiso 0.3852(10) 1 calc R U P A 1
C45 C 0.5102(9) 0.5049(11) 0.3786(18) 0.279(14) Uani 0.3852(10) 1 d D U P A 1
H35 H 0.5338 0.5089 0.4152 0.335 Uiso 0.3852(10) 1 calc R U P A 1
H36 H 0.5142 0.5052 0.3322 0.335 Uiso 0.3852(10) 1 calc R U P A 1
C46 C 0.4920(13) 0.4484(11) 0.389(3) 0.307(19) Uani 0.3852(10) 1 d D U P A 1
H37 H 0.5075 0.4168 0.3861 0.369 Uiso 0.3852(10) 1 calc R U P A 1
H38 H 0.4883 0.4485 0.4352 0.369 Uiso 0.3852(10) 1 calc R U P A 1
H39 H 0.4688 0.4447 0.3525 0.369 Uiso 0.3852(10) 1 calc R U P A 1
C47 C 0.4960(9) 0.5731(15) 0.4575(14) 0.276(14) Uani 0.3852(10) 1 d D U P A 1
H40 H 0.4908 0.5430 0.4870 0.331 Uiso 0.3852(10) 1 calc R U P A 1
H41 H 0.4811 0.6062 0.4601 0.331 Uiso 0.3852(10) 1 calc R U P A 1
C48 C 0.5354(9) 0.5894(8) 0.4869(16) 0.237(13) Uani 0.3852(10) 1 d D U P A 1
H42 H 0.5404 0.6021 0.5354 0.285 Uiso 0.3852(10) 1 calc R U P A 1
H43 H 0.5504 0.5566 0.4857 0.285 Uiso 0.3852(10) 1 calc R U P A 1
H44 H 0.5407 0.6198 0.4587 0.285 Uiso 0.3852(10) 1 calc R U P A 1
C51 C 0.4125(7) 0.7459(11) 0.6648(13) 0.272(9) Uani 1 1 d . U . . .
C52 C 0.4325(5) 0.7814(9) 0.6484(9) 0.292(10) Uani 1 1 d . U . . .
H45 H 0.4473 0.7624 0.6239 0.351 Uiso 1 1 calc R U . . .
H46 H 0.4176 0.8101 0.6176 0.351 Uiso 1 1 calc R U . . .
H47 H 0.4480 0.7995 0.6909 0.351 Uiso 1 1 calc R U . . .
C61 C 0.4914(9) 0.8755(19) 0.635(3) 0.78(2) Uani 1 1 d D U . . .
C62 C 0.5250(13) 0.850(3) 0.6824(16) 0.73(3) Uani 1 1 d D U . . .
H48 H 0.5386 0.8789 0.7150 0.876 Uiso 1 1 calc R U . . .
H49 H 0.5189 0.8192 0.7089 0.876 Uiso 1 1 calc R U . . .
H50 H 0.5397 0.8357 0.6545 0.876 Uiso 1 1 calc R U . . .
C71 C 0.589(3) 0.453(4) 0.420(3) 0.43(2) Uani 0.5 1 d D U P B 1
C72 C 0.5842(17) 0.429(2) 0.350(3) 0.41(2) Uani 0.5 1 d D U P B 1
H51 H 0.5761 0.4582 0.3147 0.491 Uiso 0.5 1 calc R U P B 1
H52 H 0.5663 0.3986 0.3412 0.491 Uiso 0.5 1 calc R U P B 1
H53 H 0.6072 0.4134 0.3488 0.491 Uiso 0.5 1 calc R U P B 1
C111 C 0.33355(12) 0.6973(2) 0.3305(2) 0.0565(11) Uani 1 1 d . U . . .
C112 C 0.35127(13) 0.6761(2) 0.2852(2) 0.0665(13) Uani 1 1 d . U . . .
H54 H 0.3768 0.6754 0.2993 0.080 Uiso 1 1 calc R U . . .
C113 C 0.33134(14) 0.6560(2) 0.2188(3) 0.0699(14) Uani 1 1 d . U . . .
H55 H 0.3440 0.6405 0.1897 0.084 Uiso 1 1 calc R U . . .
C114 C 0.29485(14) 0.6574(2) 0.1939(3) 0.0662(12) Uani 1 1 d . U . . .
C115 C 0.27724(13) 0.6785(2) 0.2392(3) 0.0699(13) Uani 1 1 d . U . . .
H56 H 0.2517 0.6799 0.2239 0.084 Uiso 1 1 calc R U . . .
C116 C 0.29557(13) 0.6971(2) 0.3048(3) 0.0703(14) Uani 1 1 d . U . . .
H57 H 0.2824 0.7103 0.3342 0.084 Uiso 1 1 calc R U . . .
C117 C 0.27353(15) 0.6362(3) 0.1207(3) 0.0787(15) Uani 1 1 d . U . . .
C118 C 0.2537(3) 0.6860(4) 0.0779(4) 0.184(5) Uani 1 1 d . U . . .
H58 H 0.2711 0.7145 0.0740 0.221 Uiso 1 1 calc R U . . .
H59 H 0.2398 0.6731 0.0310 0.221 Uiso 1 1 calc R U . . .
H60 H 0.2374 0.7025 0.1012 0.221 Uiso 1 1 calc R U . . .
C119 C 0.2981(3) 0.6133(6) 0.0808(5) 0.194(5) Uani 1 1 d . U . . .
H61 H 0.3154 0.6425 0.0781 0.233 Uiso 1 1 calc R U . . .
H62 H 0.3111 0.5803 0.1053 0.233 Uiso 1 1 calc R U . . .
H63 H 0.2836 0.6025 0.0333 0.233 Uiso 1 1 calc R U . . .
C120 C 0.2474(2) 0.5943(4) 0.1261(4) 0.142(3) Uani 1 1 d . U . . .
H64 H 0.2599 0.5621 0.1535 0.170 Uiso 1 1 calc R U . . .
H65 H 0.2311 0.6109 0.1493 0.170 Uiso 1 1 calc R U . . .
H66 H 0.2335 0.5816 0.0790 0.170 Uiso 1 1 calc R U . . .
C121 C 0.33255(12) 0.6987(2) 0.4550(2) 0.0598(11) Uani 1 1 d . U . . .
C122 C 0.32984(15) 0.6425(2) 0.4637(3) 0.0752(14) Uani 1 1 d . U . . .
H67 H 0.3391 0.6175 0.4366 0.090 Uiso 1 1 calc R U . . .
C123 C 0.31388(15) 0.6203(2) 0.5109(3) 0.0751(14) Uani 1 1 d . U . . .
H68 H 0.3132 0.5806 0.5167 0.090 Uiso 1 1 calc R U . . .
C124 C 0.29883(14) 0.6556(2) 0.5500(3) 0.0685(13) Uani 1 1 d . U . . .
C125 C 0.30051(15) 0.7117(3) 0.5379(3) 0.0744(14) Uani 1 1 d . U . . .
H69 H 0.2899 0.7370 0.5624 0.089 Uiso 1 1 calc R U . . .
C126 C 0.31705(14) 0.7337(2) 0.4916(3) 0.0668(13) Uani 1 1 d . U . . .
H70 H 0.3176 0.7733 0.4852 0.080 Uiso 1 1 calc R U . . .
C127 C 0.28318(15) 0.6307(3) 0.6043(3) 0.0795(15) Uani 1 1 d . U . . .
C128 C 0.2588(4) 0.5847(6) 0.5765(5) 0.273(9) Uani 1 1 d . U . . .
H71 H 0.2394 0.5977 0.5357 0.327 Uiso 1 1 calc R U . . .
H72 H 0.2719 0.5540 0.5625 0.327 Uiso 1 1 calc R U . . .
H73 H 0.2487 0.5711 0.6125 0.327 Uiso 1 1 calc R U . . .
C129 C 0.3111(3) 0.6107(6) 0.6634(5) 0.210(6) Uani 1 1 d . U . . .
H74 H 0.3279 0.6414 0.6830 0.251 Uiso 1 1 calc R U . . .
H75 H 0.3007 0.5970 0.6989 0.251 Uiso 1 1 calc R U . . .
H76 H 0.3239 0.5799 0.6489 0.251 Uiso 1 1 calc R U . . .
C130 C 0.2665(3) 0.6761(4) 0.6383(6) 0.181(5) Uani 1 1 d . U . . .
H77 H 0.2464 0.6938 0.6026 0.218 Uiso 1 1 calc R U . . .
H78 H 0.2577 0.6590 0.6744 0.218 Uiso 1 1 calc R U . . .
H79 H 0.2846 0.7046 0.6598 0.218 Uiso 1 1 calc R U . . .
C131 C 0.35358(12) 0.7857(2) 0.4043(2) 0.0573(11) Uani 1 1 d . U . . .
C132 C 0.33192(13) 0.8198(2) 0.3521(2) 0.0628(12) Uani 1 1 d . U . . .
H80 H 0.3156 0.8026 0.3120 0.075 Uiso 1 1 calc R U . . .
C133 C 0.33308(15) 0.8768(2) 0.3559(3) 0.0715(13) Uani 1 1 d . U . . .
H81 H 0.3169 0.8978 0.3193 0.086 Uiso 1 1 calc R U . . .
C134 C 0.35728(14) 0.9064(2) 0.4122(3) 0.0696(13) Uani 1 1 d . U . . .
C135 C 0.37879(14) 0.8722(3) 0.4642(3) 0.0743(14) Uani 1 1 d . U . . .
H82 H 0.3952 0.8896 0.5039 0.089 Uiso 1 1 calc R U . . .
C136 C 0.37768(13) 0.8147(2) 0.4616(3) 0.0671(13) Uani 1 1 d . U . . .
H83 H 0.3934 0.7937 0.4990 0.080 Uiso 1 1 calc R U . . .
C137 C 0.35921(17) 0.9696(3) 0.4141(3) 0.0845(15) Uani 1 1 d . U . . .
C138 C 0.3244(4) 0.9936(5) 0.4165(14) 0.364(12) Uani 1 1 d . U . . .
H84 H 0.3051 0.9816 0.3748 0.437 Uiso 1 1 calc R U . . .
H85 H 0.3193 0.9800 0.4586 0.437 Uiso 1 1 calc R U . . .
H86 H 0.3259 1.0348 0.4177 0.437 Uiso 1 1 calc R U . . .
C139 C 0.3696(6) 0.9924(4) 0.3558(7) 0.305(10) Uani 1 1 d . U . . .
H87 H 0.3529 0.9788 0.3115 0.366 Uiso 1 1 calc R U . . .
H88 H 0.3689 1.0336 0.3569 0.366 Uiso 1 1 calc R U . . .
H89 H 0.3941 0.9800 0.3596 0.366 Uiso 1 1 calc R U . . .
C140 C 0.3846(5) 0.9908(4) 0.4782(6) 0.244(7) Uani 1 1 d . U . . .
H90 H 0.3783 0.9762 0.5186 0.293 Uiso 1 1 calc R U . . .
H91 H 0.4089 0.9784 0.4811 0.293 Uiso 1 1 calc R U . . .
H92 H 0.3837 1.0320 0.4784 0.293 Uiso 1 1 calc R U . . .
C211 C 0.63645(12) 0.7690(2) 0.5341(2) 0.0580(11) Uani 1 1 d . U . . .
C212 C 0.63505(14) 0.7391(2) 0.4737(3) 0.0669(13) Uani 1 1 d . U . . .
H93 H 0.6292 0.7002 0.4712 0.080 Uiso 1 1 calc R U . . .
C213 C 0.64191(14) 0.7645(2) 0.4171(3) 0.0692(13) Uani 1 1 d . U . . .
H94 H 0.6410 0.7424 0.3771 0.083 Uiso 1 1 calc R U . . .
C214 C 0.65000(13) 0.8210(2) 0.4170(2) 0.0628(12) Uani 1 1 d . U . . .
C215 C 0.65100(17) 0.8498(2) 0.4772(3) 0.0809(15) Uani 1 1 d . U . . .
H95 H 0.6563 0.8889 0.4797 0.097 Uiso 1 1 calc R U . . .
C216 C 0.64465(14) 0.8246(2) 0.5336(3) 0.0721(13) Uani 1 1 d . U . . .
H96 H 0.6460 0.8468 0.5737 0.087 Uiso 1 1 calc R U . . .
C217 C 0.65696(16) 0.8485(2) 0.3537(3) 0.0788(15) Uani 1 1 d . U . . .
C218 C 0.62565(18) 0.8371(4) 0.2890(3) 0.111(2) Uani 1 1 d . U . . .
H97 H 0.6210 0.7965 0.2847 0.134 Uiso 1 1 calc R U . . .
H98 H 0.6043 0.8567 0.2928 0.134 Uiso 1 1 calc R U . . .
H99 H 0.6314 0.8506 0.2476 0.134 Uiso 1 1 calc R U . . .
C219 C 0.6657(3) 0.9091(3) 0.3638(4) 0.141(3) Uani 1 1 d . U . . .
H100 H 0.6862 0.9142 0.4064 0.169 Uiso 1 1 calc R U . . .
H101 H 0.6720 0.9235 0.3233 0.169 Uiso 1 1 calc R U . . .
H102 H 0.6449 0.9296 0.3686 0.169 Uiso 1 1 calc R U . . .
C220 C 0.69172(15) 0.8206(3) 0.3442(3) 0.0874(17) Uani 1 1 d . U . . .
H103 H 0.6879 0.7800 0.3371 0.105 Uiso 1 1 calc R U . . .
H104 H 0.6967 0.8371 0.3034 0.105 Uiso 1 1 calc R U . . .
H105 H 0.7122 0.8274 0.3862 0.105 Uiso 1 1 calc R U . . .
C221 C 0.64830(12) 0.6831(2) 0.6121(2) 0.0585(11) Uani 1 1 d . U . . .
C222 C 0.68366(14) 0.6783(2) 0.6082(3) 0.0758(14) Uani 1 1 d . U . . .
H106 H 0.6946 0.7104 0.5952 0.091 Uiso 1 1 calc R U . . .
C223 C 0.70245(15) 0.6299(3) 0.6221(3) 0.0813(15) Uani 1 1 d . U . . .
H107 H 0.7260 0.6286 0.6180 0.098 Uiso 1 1 calc R U . . .
C224 C 0.68788(16) 0.5811(2) 0.6426(3) 0.0748(14) Uani 1 1 d . U . . .
C225 C 0.65466(16) 0.5859(3) 0.6478(3) 0.0809(15) Uani 1 1 d . U . . .
H108 H 0.6441 0.5539 0.6619 0.097 Uiso 1 1 calc R U . . .
C226 C 0.63504(15) 0.6355(3) 0.6335(3) 0.0786(14) Uani 1 1 d . U . . .
H109 H 0.6117 0.6365 0.6388 0.094 Uiso 1 1 calc R U . . .
C227 C 0.71013(19) 0.5263(3) 0.6570(3) 0.0908(17) Uani 1 1 d . U . . .
C228 C 0.74543(17) 0.5357(3) 0.7137(3) 0.0925(18) Uani 1 1 d . U . . .
H110 H 0.7584 0.5667 0.7000 0.111 Uiso 1 1 calc R U . . .
H111 H 0.7409 0.5452 0.7577 0.111 Uiso 1 1 calc R U . . .
H112 H 0.7599 0.5013 0.7201 0.111 Uiso 1 1 calc R U . . .
C229 C 0.6903(2) 0.4778(3) 0.6794(4) 0.120(2) Uani 1 1 d . U . . .
H113 H 0.6673 0.4712 0.6431 0.144 Uiso 1 1 calc R U . . .
H114 H 0.7050 0.4436 0.6860 0.144 Uiso 1 1 calc R U . . .
H115 H 0.6859 0.4875 0.7235 0.144 Uiso 1 1 calc R U . . .
C230 C 0.7179(2) 0.5095(3) 0.5893(4) 0.122(3) Uani 1 1 d . U . . .
H116 H 0.6951 0.5033 0.5521 0.146 Uiso 1 1 calc R U . . .
H117 H 0.7313 0.5397 0.5754 0.146 Uiso 1 1 calc R U . . .
H118 H 0.7321 0.4748 0.5972 0.146 Uiso 1 1 calc R U . . .
C231 C 0.63804(14) 0.7792(2) 0.6606(2) 0.0647(12) Uani 1 1 d . U . . .
C232 C 0.61508(18) 0.8210(3) 0.6665(3) 0.0884(16) Uani 1 1 d . U . . .
H119 H 0.5928 0.8251 0.6304 0.106 Uiso 1 1 calc R U . . .
C233 C 0.6229(2) 0.8571(3) 0.7225(3) 0.1007(19) Uani 1 1 d . U . . .
H120 H 0.6058 0.8848 0.7247 0.121 Uiso 1 1 calc R U . . .
C234 C 0.6552(3) 0.8539(3) 0.7756(3) 0.104(2) Uani 1 1 d . U . . .
C235 C 0.6779(2) 0.8136(3) 0.7694(3) 0.0956(18) Uani 1 1 d . U . . .
H121 H 0.7004 0.8108 0.8050 0.115 Uiso 1 1 calc R U . . .
C236 C 0.67032(16) 0.7748(3) 0.7134(3) 0.0797(15) Uani 1 1 d . U . . .
H122 H 0.6871 0.7462 0.7121 0.096 Uiso 1 1 calc R U . . .
C237 C 0.6602(3) 0.8952(4) 0.8366(4) 0.096(3) Uani 0.742(10) 1 d D U P C 1
C238 C 0.6636(2) 0.8629(3) 0.9016(3) 0.118(2) Uani 0.742(10) 1 d D U P C 1
H123 H 0.6435 0.8366 0.8934 0.142 Uiso 0.742(10) 1 calc R U P C 1
H124 H 0.6863 0.8419 0.9151 0.142 Uiso 0.742(10) 1 calc R U P C 1
H125 H 0.6634 0.8890 0.9393 0.142 Uiso 0.742(10) 1 calc R U P C 1
C239 C 0.6871(3) 0.9369(4) 0.8362(5) 0.159(4) Uani 0.742(10) 1 d D U P C 1
H126 H 0.6811 0.9544 0.7897 0.191 Uiso 0.742(10) 1 calc R U P C 1
H127 H 0.6878 0.9658 0.8714 0.191 Uiso 0.742(10) 1 calc R U P C 1
H128 H 0.7107 0.9187 0.8471 0.191 Uiso 0.742(10) 1 calc R U P C 1
C240 C 0.6284(3) 0.9374(4) 0.8305(6) 0.130(4) Uani 0.742(10) 1 d D U P C 1
H129 H 0.6068 0.9162 0.8300 0.156 Uiso 0.742(10) 1 calc R U P C 1
H130 H 0.6350 0.9631 0.8707 0.156 Uiso 0.742(10) 1 calc R U P C 1
H131 H 0.6237 0.9591 0.7871 0.156 Uiso 0.742(10) 1 calc R U P C 1
C247 C 0.6863(6) 0.8760(8) 0.8525(12) 0.120(5) Uani 0.258(10) 1 d D U P C 2
C248 C 0.6636(2) 0.8629(3) 0.9016(3) 0.118(2) Uani 0.258(10) 1 d D U P C 2
H132 H 0.6641 0.8223 0.9106 0.142 Uiso 0.258(10) 1 calc R U P C 2
H133 H 0.6736 0.8830 0.9460 0.142 Uiso 0.258(10) 1 calc R U P C 2
H134 H 0.6388 0.8751 0.8793 0.142 Uiso 0.258(10) 1 calc R U P C 2
C249 C 0.6871(3) 0.9369(4) 0.8362(5) 0.159(4) Uani 0.258(10) 1 d D U P C 2
H135 H 0.7018 0.9427 0.8051 0.191 Uiso 0.258(10) 1 calc R U P C 2
H136 H 0.6626 0.9501 0.8130 0.191 Uiso 0.258(10) 1 calc R U P C 2
H137 H 0.6974 0.9581 0.8797 0.191 Uiso 0.258(10) 1 calc R U P C 2
C250 C 0.7259(5) 0.8615(9) 0.8933(7) 0.135(7) Uani 0.258(10) 1 d D U P C 2
H138 H 0.7277 0.8216 0.9062 0.162 Uiso 0.258(10) 1 calc R U P C 2
H139 H 0.7411 0.8693 0.8637 0.162 Uiso 0.258(10) 1 calc R U P C 2
H140 H 0.7339 0.8845 0.9358 0.162 Uiso 0.258(10) 1 calc R U P C 2
C311 C 0.5995(6) 0.5483(11) 0.3213(14) 0.297(11) Uani 0.5 1 d DG U P D 2
C312 C 0.6075(6) 0.4942(10) 0.3479(17) 0.317(12) Uani 0.5 1 d DG U P D 2
H141 H 0.6100 0.4644 0.3181 0.381 Uiso 0.5 1 calc R U P D 2
C313 C 0.6118(6) 0.4835(10) 0.4182(17) 0.313(12) Uani 0.5 1 d G U P D 2
H142 H 0.6173 0.4465 0.4363 0.375 Uiso 0.5 1 calc R U P D 2
C314 C 0.6082(6) 0.5270(15) 0.4618(13) 0.315(12) Uani 0.5 1 d G U P D 2
H143 H 0.6111 0.5197 0.5099 0.378 Uiso 0.5 1 calc R U P D 2
C315 C 0.6002(6) 0.5812(12) 0.4353(17) 0.298(12) Uani 0.5 1 d G U P D 2
H144 H 0.5977 0.6109 0.4651 0.357 Uiso 0.5 1 calc R U P D 2
C316 C 0.5958(6) 0.5918(8) 0.3650(18) 0.288(11) Uani 0.5 1 d G U P D 2
H145 H 0.5904 0.6288 0.3468 0.345 Uiso 0.5 1 calc R U P D 2
C317 C 0.5911(10) 0.5544(14) 0.2405(16) 0.303(14) Uani 0.5 1 d D U P D 2
H146 H 0.5858 0.5939 0.2271 0.364 Uiso 0.5 1 calc R U P D 2
H147 H 0.6119 0.5420 0.2271 0.364 Uiso 0.5 1 calc R U P D 2
H148 H 0.5702 0.5311 0.2166 0.364 Uiso 0.5 1 calc R U P D 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'
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'
S S 0.1246 0.1234 '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
O3 Mo1 S2 107.15(9) . 2_655
O3 Mo1 S2 107.16(9) . .
S2 Mo1 S2 145.69(19) 2_655 .
O3 Mo1 S1 108.82(10) . 2_655
S2 Mo1 S1 83.5(2) 2_655 2_655
S2 Mo1 S1 85.5(2) . 2_655
O3 Mo1 S1 108.82(9) . .
S2 Mo1 S1 85.5(2) 2_655 .
S2 Mo1 S1 83.5(2) . .
S1 Mo1 S1 142.36(19) 2_655 .
O3B Mo1B S1B 110.6(6) . .
O3B Mo1B S1B 110.6(6) . 2_655
S1B Mo1B S1B 138.8(11) . 2_655
O3B Mo1B S2B 110.8(4) . .
S1B Mo1B S2B 81.6(8) . .
S1B Mo1B S2B 84.1(8) 2_655 .
O3B Mo1B S2B 110.8(4) . 2_655
S1B Mo1B S2B 84.1(8) . 2_655
S1B Mo1B S2B 81.6(8) 2_655 2_655
S2B Mo1B S2B 138.5(9) . 2_655
C11 S1 Mo1 105.6(3) . .
C12 S2 Mo1 106.5(3) . .
C11 S1B Mo1B 109.2(10) . .
C12 S2B Mo1B 109.2(10) . .
C17 N1 C16 125.5(4) . .
C17 N1 H1 117.3 . .
C16 N1 H1 117.3 . .
C27 N2 C13 127.3(4) . .
C27 N2 H2 116.3 . .
C13 N2 H2 116.3 . .
C35 N3 C33 112.0(11) . .
C35 N3 C37 111.0(12) . .
C33 N3 C37 109.1(11) . .
C35 N3 C31 109.8(12) . .
C33 N3 C31 107.8(11) . .
C37 N3 C31 107.0(11) . .
C41 N4 C47 111.4(13) . .
C41 N4 C43 110.5(13) . .
C47 N4 C43 107.8(13) . .
C41 N4 C45 111.0(13) . .
C47 N4 C45 108.9(12) . .
C43 N4 C45 107.2(12) . .
C16 C11 C12 120.1(4) . .
C16 C11 S1 119.4(4) . .
C12 C11 S1 120.3(4) . .
C16 C11 S1B 119.8(8) . .
C12 C11 S1B 118.4(8) . .
C13 C12 C11 119.4(4) . .
C13 C12 S2 119.6(4) . .
C11 C12 S2 120.9(4) . .
C13 C12 S2B 119.3(7) . .
C11 C12 S2B 118.6(7) . .
C12 C13 C14 119.3(5) . .
C12 C13 N2 117.4(4) . .
C14 C13 N2 123.2(5) . .
C15 C14 C13 120.0(5) . .
C15 C14 H3 120.0 . .
C13 C14 H3 120.0 . .
C16 C15 C14 121.4(5) . .
C16 C15 H4 119.3 . .
C14 C15 H4 119.3 . .
C15 C16 C11 119.8(5) . .
C15 C16 N1 120.5(4) . .
C11 C16 N1 119.5(4) . .
O1 C17 N1 121.9(5) . .
O1 C17 C18 121.0(4) . .
N1 C17 C18 117.1(5) . .
C131 C18 C111 112.4(4) . .
C131 C18 C17 106.9(4) . .
C111 C18 C17 111.1(4) . .
C131 C18 C121 110.4(4) . .
C111 C18 C121 107.9(4) . .
C17 C18 C121 108.0(4) . .
O2 C27 N2 123.3(5) . .
O2 C27 C28 120.1(4) . .
N2 C27 C28 116.6(4) . .
C211 C28 C231 111.1(4) . .
C211 C28 C221 109.7(4) . .
C231 C28 C221 111.0(4) . .
C211 C28 C27 113.5(4) . .
C231 C28 C27 105.4(4) . .
C221 C28 C27 106.0(4) . .
C32 C31 N3 106.1(14) . .
C32 C31 H5 110.5 . .
N3 C31 H5 110.5 . .
C32 C31 H6 110.5 . .
N3 C31 H6 110.5 . .
H5 C31 H6 108.7 . .
C31 C32 H7 109.5 . .
C31 C32 H8 109.5 . .
H7 C32 H8 109.5 . .
C31 C32 H9 109.5 . .
H7 C32 H9 109.5 . .
H8 C32 H9 109.5 . .
C34 C33 N3 117.0(15) . .
C34 C33 H10 108.1 . .
N3 C33 H10 108.1 . .
C34 C33 H11 108.1 . .
N3 C33 H11 108.1 . .
H10 C33 H11 107.3 . .
C33 C34 H12 109.5 . .
C33 C34 H13 109.5 . .
H12 C34 H13 109.5 . .
C33 C34 H14 109.5 . .
H12 C34 H14 109.5 . .
H13 C34 H14 109.5 . .
N3 C35 C36 113.1(15) . .
N3 C35 H15 109.0 . .
C36 C35 H15 109.0 . .
N3 C35 H16 109.0 . .
C36 C35 H16 109.0 . .
H15 C35 H16 107.8 . .
C35 C36 H17 109.5 . .
C35 C36 H18 109.5 . .
H17 C36 H18 109.5 . .
C35 C36 H19 109.5 . .
H17 C36 H19 109.5 . .
H18 C36 H19 109.5 . .
C38 C37 N3 115.3(14) . .
C38 C37 H20 108.5 . .
N3 C37 H20 108.5 . .
C38 C37 H21 108.5 . .
N3 C37 H21 108.5 . .
H20 C37 H21 107.5 . .
C37 C38 H22 109.5 . .
C37 C38 H23 109.5 . .
H22 C38 H23 109.5 . .
C37 C38 H24 109.5 . .
H22 C38 H24 109.5 . .
H23 C38 H24 109.5 . .
N4 C41 C42 119.1(16) . .
N4 C41 H25 107.5 . .
C42 C41 H25 107.5 . .
N4 C41 H26 107.5 . .
C42 C41 H26 107.5 . .
H25 C41 H26 107.0 . .
C41 C42 H27 109.5 . .
C41 C42 H28 109.5 . .
H27 C42 H28 109.5 . .
C41 C42 H29 109.5 . .
H27 C42 H29 109.5 . .
H28 C42 H29 109.5 . .
C44 C43 N4 112.2(18) . .
C44 C43 H30 109.2 . .
N4 C43 H30 109.2 . .
C44 C43 H31 109.2 . .
N4 C43 H31 109.2 . .
H30 C43 H31 107.9 . .
C43 C44 H32 109.5 . .
C43 C44 H33 109.5 . .
H32 C44 H33 109.5 . .
C43 C44 H34 109.5 . .
H32 C44 H34 109.5 . .
H33 C44 H34 109.5 . .
N4 C45 C46 108.2(16) . .
N4 C45 H35 110.1 . .
C46 C45 H35 110.1 . .
N4 C45 H36 110.1 . .
C46 C45 H36 110.1 . .
H35 C45 H36 108.4 . .
C45 C46 H37 109.5 . .
C45 C46 H38 109.5 . .
H37 C46 H38 109.5 . .
C45 C46 H39 109.5 . .
H37 C46 H39 109.5 . .
H38 C46 H39 109.5 . .
N4 C47 C48 113.6(18) . .
N4 C47 H40 108.8 . .
C48 C47 H40 108.9 . .
N4 C47 H41 108.8 . .
C48 C47 H41 108.8 . .
H40 C47 H41 107.7 . .
C47 C48 H42 109.5 . .
C47 C48 H43 109.5 . .
H42 C48 H43 109.5 . .
C47 C48 H44 109.5 . .
H42 C48 H44 109.5 . .
H43 C48 H44 109.5 . .
N5 C51 C52 170(3) . .
C51 C52 H45 109.5 . .
C51 C52 H46 109.5 . .
H45 C52 H46 109.5 . .
C51 C52 H47 109.5 . .
H45 C52 H47 109.5 . .
H46 C52 H47 109.5 . .
N6 C61 C62 156(6) . .
C61 C62 H48 109.5 . .
C61 C62 H49 109.5 . .
H48 C62 H49 109.5 . .
C61 C62 H50 109.5 . .
H48 C62 H50 109.5 . .
H49 C62 H50 109.5 . .
N7 C71 C72 179(10) . .
C71 C72 H51 109.5 . .
C71 C72 H52 109.5 . .
H51 C72 H52 109.5 . .
C71 C72 H53 109.5 . .
H51 C72 H53 109.5 . .
H52 C72 H53 109.5 . .
C112 C111 C116 116.0(4) . .
C112 C111 C18 124.2(4) . .
C116 C111 C18 119.8(4) . .
C111 C112 C113 119.9(4) . .
C111 C112 H54 120.0 . .
C113 C112 H54 120.0 . .
C114 C113 C112 123.6(4) . .
C114 C113 H55 118.2 . .
C112 C113 H55 118.2 . .
C113 C114 C115 116.4(5) . .
C113 C114 C117 122.9(4) . .
C115 C114 C117 120.7(5) . .
C116 C115 C114 121.9(5) . .
C116 C115 H56 119.1 . .
C114 C115 H56 119.1 . .
C115 C116 C111 122.2(4) . .
C115 C116 H57 118.9 . .
C111 C116 H57 118.9 . .
C120 C117 C118 109.0(7) . .
C120 C117 C119 111.5(7) . .
C118 C117 C119 105.9(8) . .
C120 C117 C114 109.9(5) . .
C118 C117 C114 108.4(5) . .
C119 C117 C114 112.0(5) . .
C117 C118 H58 109.5 . .
C117 C118 H59 109.5 . .
H58 C118 H59 109.5 . .
C117 C118 H60 109.5 . .
H58 C118 H60 109.5 . .
H59 C118 H60 109.5 . .
C117 C119 H61 109.5 . .
C117 C119 H62 109.5 . .
H61 C119 H62 109.5 . .
C117 C119 H63 109.5 . .
H61 C119 H63 109.5 . .
H62 C119 H63 109.5 . .
C117 C120 H64 109.5 . .
C117 C120 H65 109.5 . .
H64 C120 H65 109.5 . .
C117 C120 H66 109.5 . .
H64 C120 H66 109.5 . .
H65 C120 H66 109.5 . .
C122 C121 C126 117.7(4) . .
C122 C121 C18 119.6(4) . .
C126 C121 C18 122.7(5) . .
C121 C122 C123 122.1(5) . .
C121 C122 H67 118.9 . .
C123 C122 H67 118.9 . .
C122 C123 C124 120.7(5) . .
C122 C123 H68 119.6 . .
C124 C123 H68 119.6 . .
C125 C124 C123 115.9(5) . .
C125 C124 C127 124.0(5) . .
C123 C124 C127 120.0(5) . .
C124 C125 C126 123.2(5) . .
C124 C125 H69 118.4 . .
C126 C125 H69 118.4 . .
C121 C126 C125 120.3(5) . .
C121 C126 H70 119.8 . .
C125 C126 H70 119.8 . .
C129 C127 C128 108.2(10) . .
C129 C127 C124 110.6(5) . .
C128 C127 C124 112.4(5) . .
C129 C127 C130 100.8(8) . .
C128 C127 C130 112.6(8) . .
C124 C127 C130 111.6(5) . .
C127 C128 H71 109.5 . .
C127 C128 H72 109.5 . .
H71 C128 H72 109.5 . .
C127 C128 H73 109.5 . .
H71 C128 H73 109.5 . .
H72 C128 H73 109.5 . .
C127 C129 H74 109.5 . .
C127 C129 H75 109.5 . .
H74 C129 H75 109.5 . .
C127 C129 H76 109.5 . .
H74 C129 H76 109.5 . .
H75 C129 H76 109.5 . .
C127 C130 H77 109.5 . .
C127 C130 H78 109.5 . .
H77 C130 H78 109.5 . .
C127 C130 H79 109.5 . .
H77 C130 H79 109.5 . .
H78 C130 H79 109.5 . .
C132 C131 C136 115.2(5) . .
C132 C131 C18 124.7(4) . .
C136 C131 C18 120.0(4) . .
C133 C132 C131 122.6(5) . .
C133 C132 H80 118.7 . .
C131 C132 H80 118.7 . .
C132 C133 C134 122.9(5) . .
C132 C133 H81 118.5 . .
C134 C133 H81 118.5 . .
C135 C134 C133 114.3(5) . .
C135 C134 C137 123.6(5) . .
C133 C134 C137 122.1(5) . .
C136 C135 C134 123.6(5) . .
C136 C135 H82 118.2 . .
C134 C135 H82 118.2 . .
C135 C136 C131 121.4(5) . .
C135 C136 H83 119.3 . .
C131 C136 H83 119.3 . .
C140 C137 C139 107.5(10) . .
C140 C137 C138 102.7(12) . .
C139 C137 C138 111.7(12) . .
C140 C137 C134 112.5(6) . .
C139 C137 C134 112.0(6) . .
C138 C137 C134 110.0(6) . .
C137 C138 H84 109.5 . .
C137 C138 H85 109.5 . .
H84 C138 H85 109.5 . .
C137 C138 H86 109.5 . .
H84 C138 H86 109.5 . .
H85 C138 H86 109.5 . .
C137 C139 H87 109.5 . .
C137 C139 H88 109.5 . .
H87 C139 H88 109.5 . .
C137 C139 H89 109.5 . .
H87 C139 H89 109.5 . .
H88 C139 H89 109.5 . .
C137 C140 H90 109.5 . .
C137 C140 H91 109.5 . .
H90 C140 H91 109.5 . .
C137 C140 H92 109.5 . .
H90 C140 H92 109.5 . .
H91 C140 H92 109.5 . .
C216 C211 C212 115.7(4) . .
C216 C211 C28 123.0(4) . .
C212 C211 C28 121.2(5) . .
C213 C212 C211 121.8(5) . .
C213 C212 H93 119.1 . .
C211 C212 H93 119.1 . .
C214 C213 C212 121.9(5) . .
C214 C213 H94 119.1 . .
C212 C213 H94 119.1 . .
C215 C214 C213 115.2(5) . .
C215 C214 C217 123.7(5) . .
C213 C214 C217 121.1(4) . .
C216 C215 C214 123.1(5) . .
C216 C215 H95 118.5 . .
C214 C215 H95 118.5 . .
C211 C216 C215 122.3(5) . .
C211 C216 H96 118.9 . .
C215 C216 H96 118.9 . .
C219 C217 C218 112.7(6) . .
C219 C217 C214 113.3(5) . .
C218 C217 C214 109.4(5) . .
C219 C217 C220 104.7(6) . .
C218 C217 C220 108.8(5) . .
C214 C217 C220 107.6(5) . .
C217 C218 H97 109.5 . .
C217 C218 H98 109.5 . .
H97 C218 H98 109.5 . .
C217 C218 H99 109.5 . .
H97 C218 H99 109.5 . .
H98 C218 H99 109.5 . .
C217 C219 H100 109.5 . .
C217 C219 H101 109.5 . .
H100 C219 H101 109.5 . .
C217 C219 H102 109.5 . .
H100 C219 H102 109.5 . .
H101 C219 H102 109.5 . .
C217 C220 H103 109.5 . .
C217 C220 H104 109.5 . .
H103 C220 H104 109.5 . .
C217 C220 H105 109.5 . .
H103 C220 H105 109.5 . .
H104 C220 H105 109.5 . .
C226 C221 C222 115.0(5) . .
C226 C221 C28 125.0(4) . .
C222 C221 C28 119.9(4) . .
C223 C222 C221 122.6(5) . .
C223 C222 H106 118.7 . .
C221 C222 H106 118.7 . .
C222 C223 C224 121.3(5) . .
C222 C223 H107 119.4 . .
C224 C223 H107 119.4 . .
C225 C224 C223 116.2(5) . .
C225 C224 C227 124.2(6) . .
C223 C224 C227 119.6(5) . .
C224 C225 C226 123.0(6) . .
C224 C225 H108 118.5 . .
C226 C225 H108 118.5 . .
C221 C226 C225 121.8(5) . .
C221 C226 H109 119.1 . .
C225 C226 H109 119.1 . .
C228 C227 C229 108.6(6) . .
C228 C227 C230 108.7(6) . .
C229 C227 C230 108.7(6) . .
C228 C227 C224 110.4(5) . .
C229 C227 C224 112.4(6) . .
C230 C227 C224 107.9(5) . .
C227 C228 H110 109.5 . .
C227 C228 H111 109.5 . .
H110 C228 H111 109.5 . .
C227 C228 H112 109.5 . .
H110 C228 H112 109.5 . .
H111 C228 H112 109.5 . .
C227 C229 H113 109.5 . .
C227 C229 H114 109.5 . .
H113 C229 H114 109.5 . .
C227 C229 H115 109.5 . .
H113 C229 H115 109.5 . .
H114 C229 H115 109.5 . .
C227 C230 H116 109.5 . .
C227 C230 H117 109.5 . .
H116 C230 H117 109.5 . .
C227 C230 H118 109.5 . .
H116 C230 H118 109.5 . .
H117 C230 H118 109.5 . .
C232 C231 C236 117.3(5) . .
C232 C231 C28 120.2(5) . .
C236 C231 C28 122.5(5) . .
C231 C232 C233 122.6(7) . .
C231 C232 H119 118.7 . .
C233 C232 H119 118.7 . .
C232 C233 C234 121.1(7) . .
C232 C233 H120 119.4 . .
C234 C233 H120 119.4 . .
C235 C234 C233 116.3(6) . .
C235 C234 C237 127.4(8) . .
C233 C234 C237 116.2(8) . .
C235 C234 C247 89.8(9) . .
C233 C234 C247 153.9(9) . .
C234 C235 C236 124.0(7) . .
C234 C235 H121 118.0 . .
C236 C235 H121 118.0 . .
C231 C236 C235 118.6(6) . .
C231 C236 H122 120.7 . .
C235 C236 H122 120.7 . .
C239 C237 C238 119.4(8) . .
C239 C237 C234 110.2(7) . .
C238 C237 C234 109.1(6) . .
C239 C237 C240 97.0(7) . .
C238 C237 C240 104.6(7) . .
C234 C237 C240 116.3(8) . .
C237 C238 H123 109.5 . .
C237 C238 H124 109.5 . .
H123 C238 H124 109.5 . .
C237 C238 H125 109.5 . .
H123 C238 H125 109.5 . .
H124 C238 H125 109.5 . .
C237 C239 H126 109.5 . .
C237 C239 H127 109.5 . .
H126 C239 H127 109.5 . .
C237 C239 H128 109.5 . .
H126 C239 H128 109.5 . .
H127 C239 H128 109.5 . .
C237 C240 H129 109.5 . .
C237 C240 H130 109.5 . .
H129 C240 H130 109.5 . .
C237 C240 H131 109.5 . .
H129 C240 H131 109.5 . .
H130 C240 H131 109.5 . .
C249 C247 C248 113.0(13) . .
C249 C247 C250 104.4(15) . .
C248 C247 C250 107.2(14) . .
C249 C247 C234 98.9(12) . .
C248 C247 C234 97.1(12) . .
C250 C247 C234 135.9(15) . .
C247 C248 H132 109.5 . .
C247 C248 H133 109.5 . .
H132 C248 H133 109.5 . .
C247 C248 H134 109.5 . .
H132 C248 H134 109.5 . .
H133 C248 H134 109.5 . .
C247 C249 H135 109.5 . .
C247 C249 H136 109.5 . .
H135 C249 H136 109.5 . .
C247 C249 H137 109.5 . .
H135 C249 H137 109.5 . .
H136 C249 H137 109.5 . .
C247 C250 H138 109.5 . .
C247 C250 H139 109.5 . .
H138 C250 H139 109.5 . .
C247 C250 H140 109.5 . .
H138 C250 H140 109.5 . .
H139 C250 H140 109.5 . .
C312 C311 C316 120.0 . .
C312 C311 C317 115.8(17) . .
C316 C311 C317 123.9(18) . .
C313 C312 C311 120.0 . .
C313 C312 H141 120.0 . .
C311 C312 H141 120.0 . .
C314 C313 C312 120.0 . .
C314 C313 H142 120.0 . .
C312 C313 H142 120.0 . .
C313 C314 C315 120.0 . .
C313 C314 H143 120.0 . .
C315 C314 H143 120.0 . .
C316 C315 C314 120.0 . .
C316 C315 H144 120.0 . .
C314 C315 H144 120.0 . .
C315 C316 C311 120.0 . .
C315 C316 H145 120.0 . .
C311 C316 H145 120.0 . .
C311 C317 H146 109.5 . .
C311 C317 H147 109.5 . .
H146 C317 H147 109.5 . .
C311 C317 H148 109.5 . .
H146 C317 H148 109.5 . .
H147 C317 H148 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O3 1.525(8) .
Mo1 S2 2.377(5) 2_655
Mo1 S2 2.377(5) .
Mo1 S1 2.408(6) 2_655
Mo1 S1 2.408(6) .
Mo1B O3B 1.59(3) .
Mo1B S1B 2.353(19) .
Mo1B S1B 2.353(19) 2_655
Mo1B S2B 2.397(18) .
Mo1B S2B 2.397(18) 2_655
S1 C11 1.774(8) .
S2 C12 1.758(8) .
S1B C11 1.81(2) .
S2B C12 1.78(2) .
O1 C17 1.226(6) .
O2 C27 1.214(6) .
N1 C17 1.326(6) .
N1 C16 1.445(6) .
N1 H1 0.8800 .
N2 C27 1.355(6) .
N2 C13 1.417(6) .
N2 H2 0.8800 .
N3 C35 1.487(16) .
N3 C33 1.515(17) .
N3 C37 1.530(17) .
N3 C31 1.552(17) .
N4 C41 1.465(18) .
N4 C47 1.490(18) .
N4 C43 1.512(18) .
N4 C45 1.516(18) .
N5 C51 1.26(2) .
N6 C61 1.173(19) .
N7 C71 1.178(17) .
C11 C16 1.387(7) .
C11 C12 1.389(7) .
C12 C13 1.386(7) .
C13 C14 1.400(8) .
C14 C15 1.357(8) .
C14 H3 0.9500 .
C15 C16 1.356(7) .
C15 H4 0.9500 .
C17 C18 1.551(7) .
C18 C131 1.533(7) .
C18 C111 1.534(6) .
C18 C121 1.570(6) .
C27 C28 1.566(7) .
C28 C211 1.525(6) .
C28 C231 1.544(7) .
C28 C221 1.563(7) .
C31 C32 1.520(18) .
C31 H5 0.9900 .
C31 H6 0.9900 .
C32 H7 0.9800 .
C32 H8 0.9800 .
C32 H9 0.9800 .
C33 C34 1.430(16) .
C33 H10 0.9900 .
C33 H11 0.9900 .
C34 H12 0.9800 .
C34 H13 0.9800 .
C34 H14 0.9800 .
C35 C36 1.521(17) .
C35 H15 0.9900 .
C35 H16 0.9900 .
C36 H17 0.9800 .
C36 H18 0.9800 .
C36 H19 0.9800 .
C37 C38 1.523(16) .
C37 H20 0.9900 .
C37 H21 0.9900 .
C38 H22 0.9800 .
C38 H23 0.9800 .
C38 H24 0.9800 .
C41 C42 1.509(18) .
C41 H25 0.9900 .
C41 H26 0.9900 .
C42 H27 0.9800 .
C42 H28 0.9800 .
C42 H29 0.9800 .
C43 C44 1.505(19) .
C43 H30 0.9900 .
C43 H31 0.9900 .
C44 H32 0.9800 .
C44 H33 0.9800 .
C44 H34 0.9800 .
C45 C46 1.563(19) .
C45 H35 0.9900 .
C45 H36 0.9900 .
C46 H37 0.9800 .
C46 H38 0.9800 .
C46 H39 0.9800 .
C47 C48 1.518(19) .
C47 H40 0.9900 .
C47 H41 0.9900 .
C48 H42 0.9800 .
C48 H43 0.9800 .
C48 H44 0.9800 .
C51 C52 1.26(2) .
C52 H45 0.9800 .
C52 H46 0.9800 .
C52 H47 0.9800 .
C61 C62 1.492(19) .
C62 H48 0.9800 .
C62 H49 0.9800 .
C62 H50 0.9800 .
C71 C72 1.466(17) .
C72 H51 0.9800 .
C72 H52 0.9800 .
C72 H53 0.9800 .
C111 C112 1.396(6) .
C111 C116 1.414(6) .
C112 C113 1.402(7) .
C112 H54 0.9500 .
C113 C114 1.360(7) .
C113 H55 0.9500 .
C114 C115 1.391(7) .
C114 C117 1.534(7) .
C115 C116 1.364(7) .
C115 H56 0.9500 .
C116 H57 0.9500 .
C117 C120 1.455(9) .
C117 C118 1.526(11) .
C117 C119 1.529(10) .
C118 H58 0.9800 .
C118 H59 0.9800 .
C118 H60 0.9800 .
C119 H61 0.9800 .
C119 H62 0.9800 .
C119 H63 0.9800 .
C120 H64 0.9800 .
C120 H65 0.9800 .
C120 H66 0.9800 .
C121 C122 1.352(7) .
C121 C126 1.369(7) .
C122 C123 1.391(7) .
C122 H67 0.9500 .
C123 C124 1.396(7) .
C123 H68 0.9500 .
C124 C125 1.358(7) .
C124 C127 1.523(7) .
C125 C126 1.389(7) .
C125 H69 0.9500 .
C126 H70 0.9500 .
C127 C129 1.424(10) .
C127 C128 1.444(10) .
C127 C130 1.526(10) .
C128 H71 0.9800 .
C128 H72 0.9800 .
C128 H73 0.9800 .
C129 H74 0.9800 .
C129 H75 0.9800 .
C129 H76 0.9800 .
C130 H77 0.9800 .
C130 H78 0.9800 .
C130 H79 0.9800 .
C131 C132 1.388(7) .
C131 C136 1.420(7) .
C132 C133 1.356(7) .
C132 H80 0.9500 .
C133 C134 1.415(8) .
C133 H81 0.9500 .
C134 C135 1.384(7) .
C134 C137 1.503(8) .
C135 C136 1.367(7) .
C135 H82 0.9500 .
C136 H83 0.9500 .
C137 C140 1.450(12) .
C137 C139 1.456(11) .
C137 C138 1.490(13) .
C138 H84 0.9800 .
C138 H85 0.9800 .
C138 H86 0.9800 .
C139 H87 0.9800 .
C139 H88 0.9800 .
C139 H89 0.9800 .
C140 H90 0.9800 .
C140 H91 0.9800 .
C140 H92 0.9800 .
C211 C216 1.360(7) .
C211 C212 1.391(7) .
C212 C213 1.384(7) .
C212 H93 0.9500 .
C213 C214 1.379(7) .
C213 H94 0.9500 .
C214 C215 1.377(7) .
C214 C217 1.526(7) .
C215 C216 1.368(7) .
C215 H95 0.9500 .
C216 H96 0.9500 .
C217 C219 1.478(9) .
C217 C218 1.508(9) .
C217 C220 1.576(8) .
C218 H97 0.9800 .
C218 H98 0.9800 .
C218 H99 0.9800 .
C219 H100 0.9800 .
C219 H101 0.9800 .
C219 H102 0.9800 .
C220 H103 0.9800 .
C220 H104 0.9800 .
C220 H105 0.9800 .
C221 C226 1.367(7) .
C221 C222 1.414(7) .
C222 C223 1.346(7) .
C222 H106 0.9500 .
C223 C224 1.407(8) .
C223 H107 0.9500 .
C224 C225 1.341(8) .
C224 C227 1.542(8) .
C225 C226 1.387(8) .
C225 H108 0.9500 .
C226 H109 0.9500 .
C227 C228 1.509(9) .
C227 C229 1.532(10) .
C227 C230 1.533(8) .
C228 H110 0.9800 .
C228 H111 0.9800 .
C228 H112 0.9800 .
C229 H113 0.9800 .
C229 H114 0.9800 .
C229 H115 0.9800 .
C230 H116 0.9800 .
C230 H117 0.9800 .
C230 H118 0.9800 .
C231 C232 1.367(8) .
C231 C236 1.379(7) .
C232 C233 1.370(8) .
C232 H119 0.9500 .
C233 C234 1.381(11) .
C233 H120 0.9500 .
C234 C235 1.335(10) .
C234 C237 1.533(10) .
C234 C247 1.73(3) .
C235 C236 1.413(8) .
C235 H121 0.9500 .
C236 H122 0.9500 .
C237 C239 1.447(10) .
C237 C238 1.483(9) .
C237 C240 1.572(12) .
C238 H123 0.9800 .
C238 H124 0.9800 .
C238 H125 0.9800 .
C239 H126 0.9800 .
C239 H127 0.9800 .
C239 H128 0.9800 .
C240 H129 0.9800 .
C240 H130 0.9800 .
C240 H131 0.9800 .
C247 C249 1.484(17) .
C247 C248 1.550(16) .
C247 C250 1.550(18) .
C248 H132 0.9800 .
C248 H133 0.9800 .
C248 H134 0.9800 .
C249 H135 0.9800 .
C249 H136 0.9800 .
C249 H137 0.9800 .
C250 H138 0.9800 .
C250 H139 0.9800 .
C250 H140 0.9800 .
C311 C312 1.3900 .
C311 C316 1.3900 .
C311 C317 1.558(18) .
C312 C313 1.3900 .
C312 H141 0.9500 .
C313 C314 1.3900 .
C313 H142 0.9500 .
C314 C315 1.3900 .
C314 H143 0.9500 .
C315 C316 1.3900 .
C315 H144 0.9500 .
C316 H145 0.9500 .
C317 H146 0.9800 .
C317 H147 0.9800 .
C317 H148 0.9800 .
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
Mo1 S1 C11 C16 164.1(4)
Mo1 S1 C11 C12 -11.0(5)
Mo1B S1B C11 C16 -149.8(7)
Mo1B S1B C11 C12 15.5(13)
C16 C11 C12 C13 -0.4(8)
S1 C11 C12 C13 174.7(5)
S1B C11 C12 C13 -165.7(9)
C16 C11 C12 S2 -177.1(5)
S1 C11 C12 S2 -2.1(7)
C16 C11 C12 S2B 161.0(8)
S1B C11 C12 S2B -4.3(12)
Mo1 S2 C12 C13 -162.6(4)
Mo1 S2 C12 C11 14.2(5)
Mo1B S2B C12 C13 152.6(6)
Mo1B S2B C12 C11 -8.8(11)
C11 C12 C13 C14 -0.1(9)
S2 C12 C13 C14 176.7(6)
S2B C12 C13 C14 -161.3(9)
C11 C12 C13 N2 -176.6(5)
S2 C12 C13 N2 0.2(8)
S2B C12 C13 N2 22.2(10)
C27 N2 C13 C12 -173.4(5)
C27 N2 C13 C14 10.2(10)
C12 C13 C14 C15 1.1(13)
N2 C13 C14 C15 177.3(8)
C13 C14 C15 C16 -1.5(15)
C14 C15 C16 C11 1.0(13)
C14 C15 C16 N1 -173.1(8)
C12 C11 C16 C15 0.0(10)
S1 C11 C16 C15 -175.1(6)
S1B C11 C16 C15 165.0(9)
C12 C11 C16 N1 174.1(5)
S1 C11 C16 N1 -1.0(8)
S1B C11 C16 N1 -20.8(10)
C17 N1 C16 C15 -32.9(9)
C17 N1 C16 C11 153.0(5)
C16 N1 C17 O1 -15.2(9)
C16 N1 C17 C18 164.6(5)
O1 C17 C18 C131 132.3(5)
N1 C17 C18 C131 -47.5(5)
O1 C17 C18 C111 -104.8(6)
N1 C17 C18 C111 75.5(6)
O1 C17 C18 C121 13.4(7)
N1 C17 C18 C121 -166.4(4)
C13 N2 C27 O2 2.6(9)
C13 N2 C27 C28 -174.8(5)
O2 C27 C28 C211 -167.2(5)
N2 C27 C28 C211 10.2(7)
O2 C27 C28 C231 -45.4(7)
N2 C27 C28 C231 132.0(5)
O2 C27 C28 C221 72.4(6)
N2 C27 C28 C221 -110.2(5)
C35 N3 C31 C32 -172(2)
C33 N3 C31 C32 -50(3)
C37 N3 C31 C32 67(2)
C35 N3 C33 C34 -34(3)
C37 N3 C33 C34 90(2)
C31 N3 C33 C34 -154(2)
C33 N3 C35 C36 -56(3)
C37 N3 C35 C36 -178(2)
C31 N3 C35 C36 64(3)
C35 N3 C37 C38 167(2)
C33 N3 C37 C38 43(2)
C31 N3 C37 C38 -74(2)
C47 N4 C41 C42 153(5)
C43 N4 C41 C42 -87(5)
C45 N4 C41 C42 32(6)
C41 N4 C43 C44 -43(4)
C47 N4 C43 C44 78(4)
C45 N4 C43 C44 -165(4)
C41 N4 C45 C46 -145(3)
C47 N4 C45 C46 92(3)
C43 N4 C45 C46 -24(3)
C41 N4 C47 C48 -68(3)
C43 N4 C47 C48 171(2)
C45 N4 C47 C48 55(3)
C131 C18 C111 C112 100.3(5)
C17 C18 C111 C112 -19.5(7)
C121 C18 C111 C112 -137.7(5)
C131 C18 C111 C116 -78.3(5)
C17 C18 C111 C116 161.9(5)
C121 C18 C111 C116 43.7(6)
C116 C111 C112 C113 -0.4(7)
C18 C111 C112 C113 -179.1(5)
C111 C112 C113 C114 2.3(8)
C112 C113 C114 C115 -2.3(8)
C112 C113 C114 C117 178.9(5)
C113 C114 C115 C116 0.5(8)
C117 C114 C115 C116 179.3(5)
C114 C115 C116 C111 1.4(9)
C112 C111 C116 C115 -1.4(8)
C18 C111 C116 C115 177.4(5)
C113 C114 C117 C120 125.0(7)
C115 C114 C117 C120 -53.7(8)
C113 C114 C117 C118 -116.0(8)
C115 C114 C117 C118 65.3(8)
C113 C114 C117 C119 0.5(9)
C115 C114 C117 C119 -178.2(7)
C131 C18 C121 C122 -177.9(4)
C111 C18 C121 C122 58.9(6)
C17 C18 C121 C122 -61.2(6)
C131 C18 C121 C126 2.8(6)
C111 C18 C121 C126 -120.4(5)
C17 C18 C121 C126 119.4(5)
C126 C121 C122 C123 -3.8(8)
C18 C121 C122 C123 176.8(5)
C121 C122 C123 C124 2.2(9)
C122 C123 C124 C125 0.8(8)
C122 C123 C124 C127 -176.9(5)
C123 C124 C125 C126 -2.0(8)
C127 C124 C125 C126 175.5(5)
C122 C121 C126 C125 2.6(8)
C18 C121 C126 C125 -178.1(5)
C124 C125 C126 C121 0.3(9)
C125 C124 C127 C129 -105.9(9)
C123 C124 C127 C129 71.5(9)
C125 C124 C127 C128 133.0(10)
C123 C124 C127 C128 -49.5(10)
C125 C124 C127 C130 5.4(9)
C123 C124 C127 C130 -177.1(7)
C111 C18 C131 C132 16.9(6)
C17 C18 C131 C132 139.0(4)
C121 C18 C131 C132 -103.7(5)
C111 C18 C131 C136 -163.7(4)
C17 C18 C131 C136 -41.5(5)
C121 C18 C131 C136 75.7(5)
C136 C131 C132 C133 -1.3(6)
C18 C131 C132 C133 178.2(4)
C131 C132 C133 C134 2.3(7)
C132 C133 C134 C135 -2.2(7)
C132 C133 C134 C137 177.4(5)
C133 C134 C135 C136 1.4(7)
C137 C134 C135 C136 -178.2(5)
C134 C135 C136 C131 -0.6(8)
C132 C131 C136 C135 0.5(7)
C18 C131 C136 C135 -179.1(4)
C135 C134 C137 C140 -3.4(10)
C133 C134 C137 C140 177.0(9)
C135 C134 C137 C139 117.9(11)
C133 C134 C137 C139 -61.7(11)
C135 C134 C137 C138 -117.3(12)
C133 C134 C137 C138 63.1(13)
C231 C28 C211 C216 -12.3(6)
C221 C28 C211 C216 -135.4(5)
C27 C28 C211 C216 106.3(5)
C231 C28 C211 C212 169.7(4)
C221 C28 C211 C212 46.6(6)
C27 C28 C211 C212 -71.7(6)
C216 C211 C212 C213 0.5(7)
C28 C211 C212 C213 178.7(5)
C211 C212 C213 C214 -0.9(8)
C212 C213 C214 C215 0.5(8)
C212 C213 C214 C217 -179.1(5)
C213 C214 C215 C216 0.3(8)
C217 C214 C215 C216 179.9(5)
C212 C211 C216 C215 0.3(8)
C28 C211 C216 C215 -177.9(5)
C214 C215 C216 C211 -0.7(9)
C215 C214 C217 C219 1.3(9)
C213 C214 C217 C219 -179.1(6)
C215 C214 C217 C218 -125.4(6)
C213 C214 C217 C218 54.2(7)
C215 C214 C217 C220 116.5(6)
C213 C214 C217 C220 -63.9(6)
C211 C28 C221 C226 -143.8(5)
C231 C28 C221 C226 93.0(6)
C27 C28 C221 C226 -21.0(6)
C211 C28 C221 C222 38.8(6)
C231 C28 C221 C222 -84.3(5)
C27 C28 C221 C222 161.7(4)
C226 C221 C222 C223 2.2(8)
C28 C221 C222 C223 179.8(5)
C221 C222 C223 C224 -1.0(9)
C222 C223 C224 C225 -0.4(8)
C222 C223 C224 C227 179.1(5)
C223 C224 C225 C226 0.5(9)
C227 C224 C225 C226 -179.0(5)
C222 C221 C226 C225 -2.1(8)
C28 C221 C226 C225 -179.6(5)
C224 C225 C226 C221 0.8(9)
C225 C224 C227 C228 -122.5(6)
C223 C224 C227 C228 58.0(7)
C225 C224 C227 C229 -1.0(8)
C223 C224 C227 C229 179.5(6)
C225 C224 C227 C230 118.9(7)
C223 C224 C227 C230 -60.7(8)
C211 C28 C231 C232 81.5(6)
C221 C28 C231 C232 -156.1(5)
C27 C28 C231 C232 -41.8(6)
C211 C28 C231 C236 -96.3(6)
C221 C28 C231 C236 26.0(7)
C27 C28 C231 C236 140.4(5)
C236 C231 C232 C233 -0.7(9)
C28 C231 C232 C233 -178.7(5)
C231 C232 C233 C234 1.6(10)
C232 C233 C234 C235 -0.7(10)
C232 C233 C234 C237 -177.7(6)
C232 C233 C234 C247 176.5(15)
C233 C234 C235 C236 -0.8(10)
C237 C234 C235 C236 175.8(6)
C247 C234 C235 C236 -179.6(8)
C232 C231 C236 C235 -0.8(8)
C28 C231 C236 C235 177.1(5)
C234 C235 C236 C231 1.6(9)
C235 C234 C237 C239 72.5(10)
C233 C234 C237 C239 -110.8(9)
C235 C234 C237 C238 -60.4(10)
C233 C234 C237 C238 116.2(8)
C235 C234 C237 C240 -178.3(7)
C233 C234 C237 C240 -1.7(10)
C235 C234 C247 C249 128.8(9)
C233 C234 C247 C249 -49(2)
C235 C234 C247 C248 -116.5(9)
C233 C234 C247 C248 66(2)
C235 C234 C247 C250 7.3(17)
C233 C234 C247 C250 -170.2(15)
C316 C311 C312 C313 0.0
C317 C311 C312 C313 -174(3)
C311 C312 C313 C314 0.0
C312 C313 C314 C315 0.0
C313 C314 C315 C316 0.0
C314 C315 C316 C311 0.0
C312 C311 C316 C315 0.0
C317 C311 C316 C315 173(3)
