#------------------------------------------------------------------------------
#$Date: 2025-04-05 05:55:05 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298882 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/73/7717364.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_7717364
loop_
_publ_author_name
'Leitner, Daniel'
'Neururer, Florian R.'
'Hohloch, Stephan'
_publ_section_title
;
 Synthesis and electrochemical properties of molybdenum nitrido complexes
 supported by redox-active NHC and MIC ligands.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              582
_journal_page_last               594
_journal_paper_doi               10.1039/d4dt02405b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C35 H52 Mo N4 O2 S, 0.167[C6H14]'
_chemical_formula_sum            'C36 H54.33 Mo N4 O2 S'
_chemical_formula_weight         703.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-30
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-23 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                102.384(4)
_cell_angle_beta                 115.020(3)
_cell_angle_gamma                101.929(4)
_cell_formula_units_Z            6
_cell_length_a                   19.0492(14)
_cell_length_b                   19.4669(16)
_cell_length_c                   20.4769(17)
_cell_measurement_reflns_used    2599
_cell_measurement_temperature    153.00
_cell_measurement_theta_max      18.915
_cell_measurement_theta_min      2.411
_cell_volume                     6330.0(9)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      153.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest, Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2740
_diffrn_reflns_av_unetI/netI     0.1805
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            135451
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.089
_diffrn_reflns_theta_max         25.089
_diffrn_reflns_theta_min         1.688
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1104 before and 0.0820 after correction.
The Ratio of minimum to maximum transmission is 0.8787.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear orangish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_description       block
_exptl_crystal_F_000             2234
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.549
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1250
_refine_ls_number_reflns         22463
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.1571
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0792P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1946
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10622
_reflns_number_total             22463
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02405b2.cif
_cod_data_source_block           sh_467n_0m
_cod_depositor_comments
'Adding full bibliography for 7717356--7717372.cif.'
_cod_database_code               7717364
_shelx_shelxl_version_number     2019/1
_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_max   0.998
_shelx_estimated_absorpt_t_min   0.992
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C13A-C25A \\sim C13A-C4
 with sigma of 0.02
 C25A-C27A \\sim C4-C3
 with sigma of 0.02
 C25A-C26A \\sim C4-C1C
 with sigma of 0.02
 C25A-C28A \\sim C4-C1D
 with sigma of 0.02
 C13A-C27A \\sim C13A-C3
 with sigma of 0.04
 C13A-C26A \\sim C13A-C1C
 with sigma of 0.04
 C13A-C28A \\sim C13A-C1D
 with sigma of 0.04
 C27A-C26A \\sim C3-C1C
 with sigma of 0.04
 C27A-C28A \\sim C3-C1D
 with sigma of 0.04
 C26A-C28A \\sim C1C-C1D
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C25A \\sim C27A \\sim C26A \\sim C28A \\sim C3 \\sim C4 \\sim C1C \\sim C1D:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 1.7A
4. Others
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=
 Sof(H1CC)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=1-FVAR(1)
 Sof(C25A)=Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C26A)=Sof(H26A)=
 Sof(H26B)=Sof(H26C)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C6B(H6B), C12B(H12B), C6(H6), C6A(H6A), C8B(H8B), C8A(H8A),
 C14B(H14B), C14A(H14A), C12(H12), C12A(H12A), C14(H14)
5.b Idealised Me refined as rotating group:
 C22(H22G,H22H,H22I), C24(H24G,H24H,H24I), C61B(H61D,H61E,H61F), C61A(H61A,
 H61B,H61C), C23(H23G,H23H,H23I), C23B(H23D,H23E,H23F), C24B(H24D,H24E,H24F),
 C22B(H22D,H22E,H22F), C30B(H30D,H30E,H30F), C28B(H28D,H28E,H28F), C18A(H18A,
 H18B,H18C), C31B(H31D,H31E,H31F), C26(H26G,H26H,H26I), C24A(H24A,H24B,H24C),
 C22A(H22A,H22B,H22C), C42(H42G,H42H,H42I), C27(H27G,H27H,H27I), C20B(H20D,H20E,
 H20F), C26B(H26D,H26E,H26F), C19(H19G,H19H,H19I), C31A(H31A,H31B,H31C),
 C23A(H23A,H23B,H23C), C43(H43G,H43H,H43I), C18B(H18D,H18E,H18F), C32B(H32D,
 H32E,H32F), C30(H30G,H30H,H30I), C18(H18G,H18H,H18I), C27B(H27D,H27E,H27F),
 C32A(H32A,H32B,H32C), C41A(H41A,H41B,H41C), C28(H28G,H28H,H28I), C41(H41G,H41H,
 H41I), C19B(H19D,H19E,H19F), C31(H31G,H31H,H31I), C32(H32G,H32H,H32I),
 C20A(H20A,H20B,H20C), C30A(H30A,H30B,H30C), C19A(H19A,H19B,H19C), C42A(H42A,
 H42B,H42C), C43A(H43A,H43B,H43C), C20(H20G,H20H,H20I), C61(H61G,H61H,H61I),
 C42B(H42D,H42E,H42F), C27A(H27A,H27B,H27C), C41B(H41D,H41E,H41F), C43B(H43D,
 H43E,H43F), C26A(H26A,H26B,H26C), C28A(H28A,H28B,H28C), C3(H3A,H3B,H3C),
 C1C(H1CA,H1CB,H1CC), C1D(H1DA,H1DB,H1DC)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 51 electrons were 
found in a volume of 1701Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.167[C6H14] per formula unit 
which account for 50 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Mo1B Mo 0.39170(3) 0.30815(3) 0.03658(4) 0.03484(18) Uani 1 1 d . . . . .
Mo1A Mo 0.82222(4) 0.50205(3) 0.29438(4) 0.03692(18) Uani 1 1 d . . . . .
Mo1 Mo 0.70328(4) 0.19320(4) 0.52208(4) 0.04082(19) Uani 1 1 d . . . . .
S40 S 0.78315(12) 0.31882(11) 0.59977(12) 0.0468(5) Uani 1 1 d . . . . .
S40B S 0.25766(11) 0.22037(12) -0.03175(12) 0.0528(6) Uani 1 1 d . . . . .
S40A S 0.83479(12) 0.54611(12) 0.19984(13) 0.0522(6) Uani 1 1 d . . . . .
O1B O 0.3798(3) 0.3762(2) 0.1146(3) 0.0350(11) Uani 1 1 d . . . . .
O2B O 0.4095(3) 0.2957(2) -0.0524(3) 0.0374(12) Uani 1 1 d . . . . .
O2A O 0.8928(3) 0.5964(3) 0.3818(3) 0.0410(12) Uani 1 1 d . . . . .
O1 O 0.6199(3) 0.2107(2) 0.4365(3) 0.0355(12) Uani 1 1 d . . . . .
O1A O 0.8046(3) 0.3986(3) 0.2470(3) 0.0440(13) Uani 1 1 d . . . . .
O2 O 0.7161(3) 0.1508(3) 0.6039(3) 0.0468(13) Uani 1 1 d . . . . .
N1B N 0.5346(3) 0.4323(3) 0.0392(3) 0.0330(14) Uani 1 1 d . . . . .
N3B N 0.5795(3) 0.5257(3) 0.1351(3) 0.0335(14) Uani 1 1 d . . . . .
N1A N 0.8946(3) 0.5034(3) 0.4658(3) 0.0324(14) Uani 1 1 d . . . . .
N2A N 0.9149(3) 0.4643(3) 0.5134(3) 0.0389(15) Uani 1 1 d . . . . .
N2B N 0.5872(3) 0.5017(3) 0.0746(3) 0.0364(15) Uani 1 1 d . . . . .
N3A N 0.8942(3) 0.3960(3) 0.4666(3) 0.0368(15) Uani 1 1 d . . . . .
N1 N 0.5944(4) 0.0248(3) 0.4836(4) 0.0453(17) Uani 1 1 d . . . . .
N3 N 0.5026(4) -0.0126(4) 0.3679(4) 0.0519(19) Uani 1 1 d . . . . .
N2 N 0.5279(4) -0.0333(3) 0.4274(5) 0.0518(18) Uani 1 1 d . . . . .
C2A C 0.8633(4) 0.3916(4) 0.3925(4) 0.0339(17) Uani 1 1 d . . . . .
N10A N 0.7290(3) 0.5024(3) 0.2768(4) 0.0433(16) Uani 1 1 d . . . . .
N10B N 0.4430(3) 0.2599(3) 0.0824(4) 0.0427(16) Uani 1 1 d . . . . .
C1B C 0.4936(4) 0.4101(4) 0.0767(4) 0.0286(16) Uani 1 1 d . . . . .
C8 C 0.5162(4) 0.1792(4) 0.2329(5) 0.0424(19) Uani 1 1 d . . . . .
H8 H 0.506721 0.207681 0.199726 0.051 Uiso 1 1 calc R U . . .
C10 C 0.5749(4) 0.1757(4) 0.3595(4) 0.0352(17) Uani 1 1 d . . . . .
C5 C 0.5383(4) 0.0978(4) 0.3291(4) 0.0371(18) Uani 1 1 d . . . . .
C1A C 0.8627(4) 0.4619(4) 0.3910(4) 0.0326(17) Uani 1 1 d . . . . .
C11B C 0.5320(4) 0.3857(4) -0.0264(4) 0.0295(16) Uani 1 1 d . . . . .
C2 C 0.5487(4) 0.0569(4) 0.3822(4) 0.0310(16) Uani 1 1 d . . . . .
C2B C 0.5243(3) 0.4726(4) 0.1413(4) 0.0292(16) Uani 1 1 d . . . . .
C21 C 0.5950(4) 0.3043(4) 0.3410(4) 0.0375(18) Uani 1 1 d . . . . .
C6B C 0.5588(4) 0.5262(4) 0.2768(4) 0.0319(17) Uani 1 1 d . . . . .
H6B H 0.608990 0.560441 0.287389 0.038 Uiso 1 1 calc R U . . .
C9 C 0.5623(4) 0.2175(4) 0.3112(4) 0.0354(17) Uani 1 1 d . . . . .
C12B C 0.5935(4) 0.4097(4) -0.0452(4) 0.0373(18) Uani 1 1 d . . . . .
H12B H 0.634102 0.457881 -0.016681 0.045 Uiso 1 1 calc R U . . .
C5A C 0.8310(4) 0.3241(4) 0.3272(4) 0.0346(17) Uani 1 1 d . . . . .
C5B C 0.5059(4) 0.4761(4) 0.2029(4) 0.0347(17) Uani 1 1 d . . . . .
C10B C 0.4315(4) 0.4248(4) 0.1870(4) 0.0338(17) Uani 1 1 d . . . . .
C7 C 0.4823(4) 0.1006(4) 0.1992(5) 0.045(2) Uani 1 1 d . . . . .
N10 N 0.7696(4) 0.1744(3) 0.4949(4) 0.0496(17) Uani 1 1 d . . . . .
C15B C 0.4770(4) 0.2658(4) -0.1247(4) 0.0382(18) Uani 1 1 d . . . . .
C11 C 0.6444(4) 0.0206(4) 0.5575(5) 0.044(2) Uani 1 1 d . . . . .
C9B C 0.4104(4) 0.4248(4) 0.2442(4) 0.0314(16) Uani 1 1 d . . . . .
C16B C 0.4721(4) 0.3151(4) -0.0669(4) 0.0377(18) Uani 1 1 d . . . . .
C1 C 0.6088(4) 0.0833(4) 0.4582(5) 0.0408(19) Uani 1 1 d . . . . .
C6 C 0.4940(4) 0.0612(4) 0.2495(4) 0.044(2) Uani 1 1 d . . . . .
H6 H 0.471453 0.008204 0.229728 0.052 Uiso 1 1 calc R U . . .
C9A C 0.7559(4) 0.2672(4) 0.1861(4) 0.0396(18) Uani 1 1 d . . . . .
C7A C 0.7873(4) 0.1886(4) 0.2648(4) 0.0375(18) Uani 1 1 d . . . . .
C21B C 0.3302(4) 0.3684(4) 0.2291(4) 0.0422(19) Uani 1 1 d . . . . .
C11A C 0.9029(4) 0.5795(4) 0.4969(4) 0.0362(18) Uani 1 1 d . . . . .
C16A C 0.9007(4) 0.6247(4) 0.4510(4) 0.0380(18) Uani 1 1 d . . . . .
C6A C 0.8255(4) 0.2520(4) 0.3304(4) 0.0428(19) Uani 1 1 d . . . . .
H6A H 0.848757 0.246164 0.379140 0.051 Uiso 1 1 calc R U . . .
C7B C 0.5400(4) 0.5275(4) 0.3355(4) 0.0365(17) Uani 1 1 d . . . . .
C8B C 0.4656(4) 0.4767(4) 0.3171(4) 0.0373(18) Uani 1 1 d . . . . .
H8B H 0.451620 0.477353 0.356556 0.045 Uiso 1 1 calc R U . . .
C22 C 0.5816(5) 0.3368(4) 0.2774(4) 0.045(2) Uani 1 1 d . . . . .
H22G H 0.612156 0.321404 0.252107 0.067 Uiso 1 1 calc R U . . .
H22H H 0.601062 0.391451 0.299188 0.067 Uiso 1 1 calc R U . . .
H22I H 0.522794 0.318683 0.239947 0.067 Uiso 1 1 calc R U . . .
C24 C 0.6886(4) 0.3330(4) 0.3965(4) 0.0426(19) Uani 1 1 d . . . . .
H24G H 0.699046 0.325513 0.445194 0.064 Uiso 1 1 calc R U . . .
H24H H 0.711180 0.386311 0.405757 0.064 Uiso 1 1 calc R U . . .
H24I H 0.715032 0.305385 0.373842 0.064 Uiso 1 1 calc R U . . .
C61B C 0.6281(4) 0.6027(4) 0.1844(4) 0.047(2) Uani 1 1 d . . . . .
H61D H 0.678010 0.604144 0.227906 0.071 Uiso 1 1 calc R U . . .
H61E H 0.595729 0.625080 0.203374 0.071 Uiso 1 1 calc R U . . .
H61F H 0.643219 0.630803 0.155254 0.071 Uiso 1 1 calc R U . . .
C8A C 0.7534(4) 0.1974(4) 0.1954(5) 0.0430(19) Uani 1 1 d . . . . .
H8A H 0.726559 0.154103 0.150726 0.052 Uiso 1 1 calc R U . . .
C14B C 0.5374(4) 0.2915(4) -0.1426(4) 0.0413(19) Uani 1 1 d . . . . .
H14B H 0.539647 0.258257 -0.182513 0.050 Uiso 1 1 calc R U . . .
C10A C 0.7972(4) 0.3303(4) 0.2538(4) 0.0364(18) Uani 1 1 d . . . . .
C61A C 0.9050(4) 0.3403(4) 0.5047(4) 0.046(2) Uani 1 1 d . . . . .
H61A H 0.929643 0.364879 0.560100 0.068 Uiso 1 1 calc R U . . .
H61B H 0.941150 0.316107 0.494123 0.068 Uiso 1 1 calc R U . . .
H61C H 0.851355 0.302694 0.485326 0.068 Uiso 1 1 calc R U . . .
C14A C 0.9223(4) 0.7264(4) 0.5568(5) 0.045(2) Uani 1 1 d . . . . .
H14A H 0.928960 0.777254 0.578205 0.054 Uiso 1 1 calc R U . . .
C13B C 0.5945(4) 0.3620(4) -0.1063(4) 0.0384(18) Uani 1 1 d . . . . .
C17A C 0.7786(4) 0.1105(4) 0.2717(5) 0.048(2) Uani 1 1 d . . . . .
C23 C 0.5518(4) 0.3321(4) 0.3843(4) 0.0439(19) Uani 1 1 d . . . . .
H23G H 0.492052 0.308915 0.351336 0.066 Uiso 1 1 calc R U . . .
H23H H 0.566748 0.386483 0.398329 0.066 Uiso 1 1 calc R U . . .
H23I H 0.568849 0.318652 0.430743 0.066 Uiso 1 1 calc R U . . .
C17B C 0.6002(4) 0.5839(4) 0.4152(4) 0.0404(18) Uani 1 1 d . . . . .
C29B C 0.4180(5) 0.1840(4) -0.1655(4) 0.046(2) Uani 1 1 d . . . . .
C25B C 0.6571(4) 0.3862(4) -0.1315(4) 0.0415(19) Uani 1 1 d . . . . .
C13A C 0.9264(4) 0.6813(4) 0.6014(5) 0.050(2) Uani 1 1 d D . . . .
C12 C 0.6312(4) -0.0489(4) 0.5684(5) 0.0408(19) Uani 1 1 d . . . . .
H12 H 0.587467 -0.091652 0.528194 0.049 Uiso 1 1 calc R U . . .
C21A C 0.7151(5) 0.2752(4) 0.1077(4) 0.047(2) Uani 1 1 d . . . . .
C15A C 0.9088(4) 0.7005(4) 0.4807(5) 0.046(2) Uani 1 1 d . . . . .
C23B C 0.2571(4) 0.3873(4) 0.1747(5) 0.050(2) Uani 1 1 d . . . . .
H23D H 0.256458 0.434889 0.201988 0.075 Uiso 1 1 calc R U . . .
H23E H 0.205555 0.347686 0.157469 0.075 Uiso 1 1 calc R U . . .
H23F H 0.263039 0.391166 0.130261 0.075 Uiso 1 1 calc R U . . .
C29 C 0.8292(5) 0.1492(4) 0.7526(5) 0.057(2) Uani 1 1 d . . . . .
C12A C 0.9174(4) 0.6073(4) 0.5710(4) 0.0378(18) Uani 1 1 d . . . . .
H12A H 0.921076 0.575820 0.600985 0.045 Uiso 1 1 calc R U . . .
C24B C 0.3231(4) 0.2873(4) 0.1929(5) 0.046(2) Uani 1 1 d . . . . .
H24D H 0.318258 0.280237 0.142112 0.068 Uiso 1 1 calc R U . . .
H24E H 0.274303 0.252690 0.187887 0.068 Uiso 1 1 calc R U . . .
H24F H 0.372287 0.277563 0.225684 0.068 Uiso 1 1 calc R U . . .
C22B C 0.3265(5) 0.3750(5) 0.3032(5) 0.056(2) Uani 1 1 d . . . . .
H22D H 0.374371 0.366489 0.339909 0.085 Uiso 1 1 calc R U . . .
H22E H 0.276031 0.337658 0.292112 0.085 Uiso 1 1 calc R U . . .
H22F H 0.326716 0.425080 0.325020 0.085 Uiso 1 1 calc R U . . .
C30B C 0.4245(5) 0.1445(4) -0.1060(5) 0.052(2) Uani 1 1 d . . . . .
H30D H 0.413602 0.172926 -0.067814 0.078 Uiso 1 1 calc R U . . .
H30E H 0.479947 0.141760 -0.080542 0.078 Uiso 1 1 calc R U . . .
H30F H 0.384070 0.093982 -0.132150 0.078 Uiso 1 1 calc R U . . .
C16 C 0.7065(4) 0.0848(4) 0.6143(5) 0.043(2) Uani 1 1 d . . . . .
C17 C 0.4342(5) 0.0632(4) 0.1127(5) 0.054(2) Uani 1 1 d . . . . .
C13 C 0.6811(4) -0.0551(4) 0.6367(5) 0.0415(19) Uani 1 1 d . . . . .
C29A C 0.9019(5) 0.7507(4) 0.4326(5) 0.055(2) Uani 1 1 d . . . . .
C28B C 0.6106(5) 0.3867(5) -0.2130(5) 0.055(2) Uani 1 1 d . . . . .
H28D H 0.572682 0.336278 -0.247217 0.083 Uiso 1 1 calc R U . . .
H28E H 0.649846 0.403188 -0.230282 0.083 Uiso 1 1 calc R U . . .
H28F H 0.579352 0.421030 -0.213877 0.083 Uiso 1 1 calc R U . . .
C18A C 0.8496(5) 0.1124(4) 0.3459(5) 0.065(3) Uani 1 1 d . . . . .
H18A H 0.901837 0.143735 0.353649 0.097 Uiso 1 1 calc R U . . .
H18B H 0.850647 0.061617 0.342120 0.097 Uiso 1 1 calc R U . . .
H18C H 0.841800 0.133148 0.389385 0.097 Uiso 1 1 calc R U . . .
C25 C 0.6725(4) -0.1306(4) 0.6493(5) 0.051(2) Uani 1 1 d . . . . .
C31B C 0.3283(5) 0.1817(5) -0.2109(5) 0.062(2) Uani 1 1 d . . . . .
H31D H 0.291296 0.129729 -0.235257 0.093 Uiso 1 1 calc R U . . .
H31E H 0.323352 0.204261 -0.250402 0.093 Uiso 1 1 calc R U . . .
H31F H 0.313375 0.209641 -0.175874 0.093 Uiso 1 1 calc R U . . .
C26 C 0.5949(5) -0.1925(4) 0.5830(5) 0.062(3) Uani 1 1 d . . . . .
H26G H 0.546364 -0.179192 0.577745 0.093 Uiso 1 1 calc R U . . .
H26H H 0.591270 -0.239548 0.593506 0.093 Uiso 1 1 calc R U . . .
H26I H 0.597393 -0.198363 0.535381 0.093 Uiso 1 1 calc R U . . .
C25A C 0.9405(7) 0.7139(7) 0.6829(6) 0.059(2) Uani 0.763(7) 1 d D U P A 1
C24A C 0.6743(5) 0.1981(5) 0.0419(5) 0.067(3) Uani 1 1 d . . . . .
H24A H 0.716266 0.175241 0.044757 0.101 Uiso 1 1 calc R U . . .
H24B H 0.648865 0.205353 -0.007719 0.101 Uiso 1 1 calc R U . . .
H24C H 0.632080 0.165330 0.047373 0.101 Uiso 1 1 calc R U . . .
C22A C 0.6460(5) 0.3084(5) 0.1017(5) 0.067(3) Uani 1 1 d . . . . .
H22A H 0.604420 0.274198 0.106605 0.100 Uiso 1 1 calc R U . . .
H22B H 0.620416 0.315255 0.051858 0.100 Uiso 1 1 calc R U . . .
H22C H 0.669656 0.356752 0.142740 0.100 Uiso 1 1 calc R U . . .
C42 C 0.7834(5) 0.4016(5) 0.7250(5) 0.062(3) Uani 1 1 d . . . . .
H42G H 0.794775 0.362389 0.746774 0.094 Uiso 1 1 calc R U . . .
H42H H 0.755288 0.427394 0.746988 0.094 Uiso 1 1 calc R U . . .
H42I H 0.835289 0.437440 0.736973 0.094 Uiso 1 1 calc R U . . .
C27 C 0.6673(5) -0.1241(5) 0.7230(5) 0.062(3) Uani 1 1 d . . . . .
H27G H 0.718247 -0.087322 0.766884 0.093 Uiso 1 1 calc R U . . .
H27H H 0.659849 -0.172770 0.730243 0.093 Uiso 1 1 calc R U . . .
H27I H 0.620586 -0.108164 0.719065 0.093 Uiso 1 1 calc R U . . .
C40A C 0.9386(5) 0.5506(5) 0.2138(5) 0.054(2) Uani 1 1 d . . . . .
C20B C 0.6830(5) 0.5688(5) 0.4438(4) 0.063(3) Uani 1 1 d . . . . .
H20D H 0.676285 0.521406 0.453559 0.095 Uiso 1 1 calc R U . . .
H20E H 0.725081 0.609387 0.491179 0.095 Uiso 1 1 calc R U . . .
H20F H 0.700013 0.566038 0.404560 0.095 Uiso 1 1 calc R U . . .
C26B C 0.7183(5) 0.4662(5) -0.0806(5) 0.062(2) Uani 1 1 d . . . . .
H26D H 0.687853 0.501165 -0.081164 0.094 Uiso 1 1 calc R U . . .
H26E H 0.755698 0.480625 -0.100374 0.094 Uiso 1 1 calc R U . . .
H26F H 0.750191 0.467515 -0.027908 0.094 Uiso 1 1 calc R U . . .
C19 C 0.4865(6) 0.0883(5) 0.0770(5) 0.070(3) Uani 1 1 d . . . . .
H19G H 0.458202 0.058169 0.022453 0.105 Uiso 1 1 calc R U . . .
H19H H 0.539865 0.081630 0.102980 0.105 Uiso 1 1 calc R U . . .
H19I H 0.494861 0.141038 0.082581 0.105 Uiso 1 1 calc R U . . .
C15 C 0.7586(4) 0.0792(4) 0.6864(5) 0.046(2) Uani 1 1 d . . . . .
C31A C 0.9690(5) 0.7599(5) 0.4098(5) 0.068(3) Uani 1 1 d . . . . .
H31A H 0.967830 0.710580 0.384317 0.102 Uiso 1 1 calc R U . . .
H31B H 1.022826 0.786566 0.455778 0.102 Uiso 1 1 calc R U . . .
H31C H 0.959501 0.788431 0.374735 0.102 Uiso 1 1 calc R U . . .
C23A C 0.7771(5) 0.3245(5) 0.0929(5) 0.071(3) Uani 1 1 d . . . . .
H23A H 0.806553 0.372961 0.134387 0.106 Uiso 1 1 calc R U . . .
H23B H 0.747727 0.332011 0.043985 0.106 Uiso 1 1 calc R U . . .
H23C H 0.816514 0.299931 0.090916 0.106 Uiso 1 1 calc R U . . .
C40 C 0.7283(5) 0.3663(4) 0.6375(5) 0.053(2) Uani 1 1 d . . . . .
C14 C 0.7440(5) 0.0087(4) 0.6932(5) 0.050(2) Uani 1 1 d . . . . .
H14 H 0.779885 0.004021 0.740007 0.060 Uiso 1 1 calc R U . . .
C43 C 0.6455(5) 0.3105(5) 0.6164(5) 0.074(3) Uani 1 1 d . . . . .
H43G H 0.612695 0.287036 0.560585 0.111 Uiso 1 1 calc R U . . .
H43H H 0.615744 0.336980 0.635455 0.111 Uiso 1 1 calc R U . . .
H43I H 0.655438 0.272098 0.639788 0.111 Uiso 1 1 calc R U . . .
C18B C 0.6123(5) 0.6629(5) 0.4124(5) 0.068(3) Uani 1 1 d . . . . .
H18D H 0.629921 0.667796 0.374578 0.102 Uiso 1 1 calc R U . . .
H18E H 0.654343 0.698820 0.462988 0.102 Uiso 1 1 calc R U . . .
H18F H 0.560282 0.672786 0.397769 0.102 Uiso 1 1 calc R U . . .
C32B C 0.4401(5) 0.1393(5) -0.2206(5) 0.064(3) Uani 1 1 d . . . . .
H32D H 0.498865 0.146057 -0.193886 0.097 Uiso 1 1 calc R U . . .
H32E H 0.427696 0.157070 -0.264271 0.097 Uiso 1 1 calc R U . . .
H32F H 0.407898 0.086291 -0.239088 0.097 Uiso 1 1 calc R U . . .
C30 C 0.7926(6) 0.2065(5) 0.7749(5) 0.080(3) Uani 1 1 d . . . . .
H30G H 0.766035 0.223429 0.731754 0.120 Uiso 1 1 calc R U . . .
H30H H 0.836400 0.249291 0.819210 0.120 Uiso 1 1 calc R U . . .
H30I H 0.751788 0.183882 0.788168 0.120 Uiso 1 1 calc R U . . .
C40B C 0.1910(5) 0.2680(6) -0.0857(5) 0.064(3) Uani 1 1 d . . . . .
C18 C 0.3555(5) 0.0855(5) 0.0822(5) 0.069(3) Uani 1 1 d . . . . .
H18G H 0.371162 0.139965 0.097763 0.103 Uiso 1 1 calc R U . . .
H18H H 0.321207 0.066629 0.103462 0.103 Uiso 1 1 calc R U . . .
H18I H 0.324487 0.063751 0.026140 0.103 Uiso 1 1 calc R U . . .
C27B C 0.7060(5) 0.3326(5) -0.1287(5) 0.066(3) Uani 1 1 d . . . . .
H27D H 0.732714 0.330579 -0.076795 0.099 Uiso 1 1 calc R U . . .
H27E H 0.747984 0.350310 -0.142692 0.099 Uiso 1 1 calc R U . . .
H27F H 0.668730 0.282629 -0.164945 0.099 Uiso 1 1 calc R U . . .
C32A C 0.8174(5) 0.7191(5) 0.3598(5) 0.074(3) Uani 1 1 d . . . . .
H32A H 0.811903 0.754501 0.331986 0.111 Uiso 1 1 calc R U . . .
H32B H 0.774027 0.711036 0.373991 0.111 Uiso 1 1 calc R U . . .
H32C H 0.812425 0.671463 0.327081 0.111 Uiso 1 1 calc R U . . .
C41A C 0.9786(5) 0.5112(5) 0.2688(6) 0.075(3) Uani 1 1 d . . . . .
H41A H 0.986506 0.536554 0.319451 0.112 Uiso 1 1 calc R U . . .
H41B H 1.032048 0.512702 0.272740 0.112 Uiso 1 1 calc R U . . .
H41C H 0.943056 0.459180 0.249527 0.112 Uiso 1 1 calc R U . . .
C28 C 0.7484(5) -0.1500(5) 0.6579(7) 0.078(3) Uani 1 1 d . . . . .
H28G H 0.745376 -0.165428 0.607653 0.117 Uiso 1 1 calc R U . . .
H28H H 0.751207 -0.190956 0.678523 0.117 Uiso 1 1 calc R U . . .
H28I H 0.797661 -0.106171 0.692914 0.117 Uiso 1 1 calc R U . . .
C41 C 0.7161(6) 0.4273(5) 0.6038(6) 0.085(3) Uani 1 1 d . . . . .
H41G H 0.769235 0.458805 0.613543 0.128 Uiso 1 1 calc R U . . .
H41H H 0.692531 0.457751 0.627518 0.128 Uiso 1 1 calc R U . . .
H41I H 0.678646 0.404964 0.548412 0.128 Uiso 1 1 calc R U . . .
C19B C 0.5708(5) 0.5771(6) 0.4730(5) 0.079(3) Uani 1 1 d . . . . .
H19D H 0.521207 0.591102 0.459349 0.118 Uiso 1 1 calc R U . . .
H19E H 0.614038 0.610354 0.524388 0.118 Uiso 1 1 calc R U . . .
H19F H 0.558197 0.525412 0.472205 0.118 Uiso 1 1 calc R U . . .
C31 C 0.8897(5) 0.1819(5) 0.7258(6) 0.086(3) Uani 1 1 d . . . . .
H31G H 0.908470 0.142751 0.706971 0.128 Uiso 1 1 calc R U . . .
H31H H 0.937142 0.222975 0.769026 0.128 Uiso 1 1 calc R U . . .
H31I H 0.861664 0.200547 0.684593 0.128 Uiso 1 1 calc R U . . .
C32 C 0.8757(6) 0.1293(5) 0.8227(6) 0.090(4) Uani 1 1 d . . . . .
H32G H 0.837432 0.107093 0.838774 0.135 Uiso 1 1 calc R U . . .
H32H H 0.918359 0.174577 0.864366 0.135 Uiso 1 1 calc R U . . .
H32I H 0.901258 0.093465 0.810163 0.135 Uiso 1 1 calc R U . . .
C20A C 0.7744(7) 0.0555(5) 0.2037(6) 0.082(3) Uani 1 1 d . . . . .
H20A H 0.721928 0.044384 0.157632 0.123 Uiso 1 1 calc R U . . .
H20B H 0.778761 0.009290 0.214088 0.123 Uiso 1 1 calc R U . . .
H20C H 0.819844 0.077537 0.195508 0.123 Uiso 1 1 calc R U . . .
C30A C 0.9107(6) 0.8301(5) 0.4768(6) 0.081(3) Uani 1 1 d . . . . .
H30A H 0.965002 0.853005 0.522745 0.121 Uiso 1 1 calc R U . . .
H30B H 0.867933 0.826922 0.491781 0.121 Uiso 1 1 calc R U . . .
H30C H 0.904738 0.860736 0.443772 0.121 Uiso 1 1 calc R U . . .
C19A C 0.6994(5) 0.0818(5) 0.2751(6) 0.079(3) Uani 1 1 d . . . . .
H19A H 0.703721 0.114292 0.321375 0.118 Uiso 1 1 calc R U . . .
H19B H 0.691301 0.030790 0.276399 0.118 Uiso 1 1 calc R U . . .
H19C H 0.652509 0.081845 0.229721 0.118 Uiso 1 1 calc R U . . .
C42A C 0.9916(5) 0.6325(5) 0.2453(6) 0.075(3) Uani 1 1 d . . . . .
H42A H 0.964869 0.657899 0.210479 0.113 Uiso 1 1 calc R U . . .
H42B H 1.045649 0.636186 0.249740 0.113 Uiso 1 1 calc R U . . .
H42C H 0.998408 0.656082 0.295924 0.113 Uiso 1 1 calc R U . . .
C43A C 0.9274(6) 0.5163(6) 0.1344(6) 0.084(3) Uani 1 1 d . . . . .
H43A H 0.895644 0.462887 0.114050 0.127 Uiso 1 1 calc R U . . .
H43B H 0.981366 0.522828 0.137834 0.127 Uiso 1 1 calc R U . . .
H43C H 0.897869 0.541002 0.100279 0.127 Uiso 1 1 calc R U . . .
C20 C 0.4077(7) -0.0217(5) 0.0894(6) 0.095(4) Uani 1 1 d . . . . .
H20G H 0.379169 -0.043809 0.033337 0.142 Uiso 1 1 calc R U . . .
H20H H 0.370656 -0.039139 0.108508 0.142 Uiso 1 1 calc R U . . .
H20I H 0.456357 -0.036687 0.111197 0.142 Uiso 1 1 calc R U . . .
C61 C 0.4275(6) -0.0658(6) 0.3044(6) 0.084(3) Uani 1 1 d . . . . .
H61G H 0.437672 -0.087134 0.262662 0.126 Uiso 1 1 calc R U . . .
H61H H 0.386741 -0.040968 0.286534 0.126 Uiso 1 1 calc R U . . .
H61I H 0.406663 -0.105688 0.320369 0.126 Uiso 1 1 calc R U . . .
C42B C 0.1209(6) 0.2597(7) -0.0671(8) 0.119(5) Uani 1 1 d . . . . .
H42D H 0.085709 0.207200 -0.089415 0.178 Uiso 1 1 calc R U . . .
H42E H 0.088244 0.290081 -0.088579 0.178 Uiso 1 1 calc R U . . .
H42F H 0.143519 0.276582 -0.011385 0.178 Uiso 1 1 calc R U . . .
C27A C 1.0148(6) 0.7002(7) 0.7382(6) 0.065(3) Uani 0.763(7) 1 d D U P A 1
H27A H 1.020238 0.714917 0.789482 0.097 Uiso 0.763(7) 1 calc R U P A 1
H27B H 1.064301 0.729851 0.739992 0.097 Uiso 0.763(7) 1 calc R U P A 1
H27C H 1.008033 0.647119 0.721117 0.097 Uiso 0.763(7) 1 calc R U P A 1
C41B C 0.2368(6) 0.3495(6) -0.0637(7) 0.101(4) Uani 1 1 d . . . . .
H41D H 0.261197 0.373857 -0.008311 0.152 Uiso 1 1 calc R U . . .
H41E H 0.198601 0.373269 -0.090874 0.152 Uiso 1 1 calc R U . . .
H41F H 0.280412 0.354348 -0.077668 0.152 Uiso 1 1 calc R U . . .
C43B C 0.1570(7) 0.2311(8) -0.1723(6) 0.145(6) Uani 1 1 d . . . . .
H43D H 0.202765 0.231511 -0.182669 0.217 Uiso 1 1 calc R U . . .
H43E H 0.125071 0.258840 -0.200089 0.217 Uiso 1 1 calc R U . . .
H43F H 0.121467 0.179417 -0.189232 0.217 Uiso 1 1 calc R U . . .
C26A C 0.8621(6) 0.6743(7) 0.6833(7) 0.070(3) Uani 0.763(7) 1 d D U P A 1
H26A H 0.855532 0.621296 0.674405 0.105 Uiso 0.763(7) 1 calc R U P A 1
H26B H 0.814383 0.679252 0.642569 0.105 Uiso 0.763(7) 1 calc R U P A 1
H26C H 0.866491 0.697087 0.732987 0.105 Uiso 0.763(7) 1 calc R U P A 1
C28A C 0.9537(8) 0.7976(6) 0.7060(7) 0.076(3) Uani 0.763(7) 1 d D U P A 1
H28A H 0.961847 0.815974 0.758008 0.114 Uiso 0.763(7) 1 calc R U P A 1
H28B H 0.905356 0.806322 0.670200 0.114 Uiso 0.763(7) 1 calc R U P A 1
H28C H 1.002379 0.824248 0.704523 0.114 Uiso 0.763(7) 1 calc R U P A 1
C3 C 1.0226(16) 0.7705(18) 0.7327(17) 0.068(4) Uani 0.237(7) 1 d D U P A 2
H3A H 1.065192 0.747096 0.747206 0.103 Uiso 0.237(7) 1 calc R U P A 2
H3B H 1.024910 0.800628 0.779008 0.103 Uiso 0.237(7) 1 calc R U P A 2
H3C H 1.031982 0.802597 0.704241 0.103 Uiso 0.237(7) 1 calc R U P A 2
C4 C 0.9391(16) 0.7107(15) 0.6830(11) 0.065(4) Uani 0.237(7) 1 d D U P A 2
C1C C 0.927(2) 0.6465(17) 0.7144(18) 0.070(4) Uani 0.237(7) 1 d D U P A 2
H1CA H 0.879140 0.603895 0.674271 0.105 Uiso 0.237(7) 1 calc R U P A 2
H1CB H 0.919117 0.663384 0.758449 0.105 Uiso 0.237(7) 1 calc R U P A 2
H1CC H 0.976309 0.631359 0.730425 0.105 Uiso 0.237(7) 1 calc R U P A 2
C1D C 0.8755(18) 0.7482(19) 0.6808(19) 0.066(4) Uani 0.237(7) 1 d D U P A 2
H1DA H 0.889072 0.795299 0.671522 0.098 Uiso 0.237(7) 1 calc R U P A 2
H1DB H 0.875815 0.758374 0.729946 0.098 Uiso 0.237(7) 1 calc R U P A 2
H1DC H 0.820701 0.715117 0.639524 0.098 Uiso 0.237(7) 1 calc R U P A 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
_geom_angle_publ_flag
O1B Mo1B S40B 99.03(13) . . ?
O1B Mo1B C1B 77.6(2) . . ?
O2B Mo1B S40B 95.20(14) . . ?
O2B Mo1B O1B 146.18(19) . . ?
O2B Mo1B C1B 78.7(2) . . ?
N10B Mo1B S40B 100.4(2) . . ?
N10B Mo1B O1B 104.2(3) . . ?
N10B Mo1B O2B 103.1(3) . . ?
N10B Mo1B C1B 99.1(2) . . ?
C1B Mo1B S40B 160.43(17) . . ?
O2A Mo1A S40A 96.73(15) . . ?
O2A Mo1A C1A 78.2(2) . . ?
O1A Mo1A S40A 97.66(16) . . ?
O1A Mo1A O2A 148.0(2) . . ?
O1A Mo1A C1A 76.9(2) . . ?
N10A Mo1A S40A 101.2(2) . . ?
N10A Mo1A O2A 101.6(3) . . ?
N10A Mo1A O1A 103.4(2) . . ?
N10A Mo1A C1A 103.4(3) . . ?
C1A Mo1A S40A 155.46(18) . . ?
O1 Mo1 S40 98.43(14) . . ?
O1 Mo1 O2 141.53(19) . . ?
O1 Mo1 C1 77.5(2) . . ?
O2 Mo1 S40 98.48(15) . . ?
O2 Mo1 C1 78.1(2) . . ?
N10 Mo1 S40 96.7(2) . . ?
N10 Mo1 O1 106.1(3) . . ?
N10 Mo1 O2 105.9(3) . . ?
N10 Mo1 C1 96.7(3) . . ?
C1 Mo1 S40 166.6(2) . . ?
C40 S40 Mo1 112.2(3) . . ?
C40B S40B Mo1B 105.6(3) . . ?
C40A S40A Mo1A 106.1(3) . . ?
C10B O1B Mo1B 135.5(4) . . ?
C16B O2B Mo1B 138.5(4) . . ?
C16A O2A Mo1A 134.5(4) . . ?
C10 O1 Mo1 135.5(4) . . ?
C10A O1A Mo1A 147.1(5) . . ?
C16 O2 Mo1 139.9(5) . . ?
N2B N1B C1B 114.0(6) . . ?
N2B N1B C11B 119.6(5) . . ?
C1B N1B C11B 126.0(5) . . ?
N2B N3B C2B 113.4(5) . . ?
N2B N3B C61B 116.6(5) . . ?
C2B N3B C61B 130.0(6) . . ?
N2A N1A C1A 113.5(6) . . ?
N2A N1A C11A 118.5(6) . . ?
C1A N1A C11A 127.9(6) . . ?
N3A N2A N1A 103.3(5) . . ?
N3B N2B N1B 103.9(5) . . ?
N2A N3A C2A 112.7(6) . . ?
N2A N3A C61A 114.1(6) . . ?
C2A N3A C61A 133.1(6) . . ?
N2 N1 C11 122.1(6) . . ?
N2 N1 C1 111.0(6) . . ?
C1 N1 C11 126.8(6) . . ?
N2 N3 C2 112.6(6) . . ?
N2 N3 C61 112.6(7) . . ?
C2 N3 C61 134.5(8) . . ?
N3 N2 N1 105.5(6) . . ?
N3A C2A C1A 106.6(6) . . ?
N3A C2A C5A 126.0(6) . . ?
C1A C2A C5A 127.2(7) . . ?
N1B C1B Mo1B 128.3(5) . . ?
N1B C1B C2B 103.6(5) . . ?
C2B C1B Mo1B 127.5(5) . . ?
C9 C8 H8 117.8 . . ?
C9 C8 C7 124.5(7) . . ?
C7 C8 H8 117.8 . . ?
O1 C10 C5 119.9(6) . . ?
O1 C10 C9 119.8(6) . . ?
C9 C10 C5 120.2(7) . . ?
C10 C5 C2 118.2(6) . . ?
C10 C5 C6 120.2(7) . . ?
C6 C5 C2 121.6(6) . . ?
N1A C1A Mo1A 126.1(5) . . ?
N1A C1A C2A 104.0(6) . . ?
C2A C1A Mo1A 130.0(5) . . ?
C12B C11B N1B 119.2(6) . . ?
C16B C11B N1B 119.1(6) . . ?
C16B C11B C12B 121.5(7) . . ?
N3 C2 C5 127.5(7) . . ?
N3 C2 C1 106.9(6) . . ?
C1 C2 C5 125.6(6) . . ?
N3B C2B C1B 105.1(6) . . ?
N3B C2B C5B 129.2(6) . . ?
C1B C2B C5B 125.5(6) . . ?
C22 C21 C9 113.0(6) . . ?
C22 C21 C24 106.8(5) . . ?
C22 C21 C23 109.9(6) . . ?
C24 C21 C9 109.7(6) . . ?
C23 C21 C9 108.4(5) . . ?
C23 C21 C24 109.1(6) . . ?
C5B C6B H6B 119.3 . . ?
C5B C6B C7B 121.4(6) . . ?
C7B C6B H6B 119.3 . . ?
C8 C9 C21 119.4(6) . . ?
C10 C9 C8 117.6(6) . . ?
C10 C9 C21 123.0(6) . . ?
C11B C12B H12B 120.3 . . ?
C13B C12B C11B 119.4(6) . . ?
C13B C12B H12B 120.3 . . ?
C6A C5A C2A 125.7(7) . . ?
C6A C5A C10A 116.8(7) . . ?
C10A C5A C2A 117.4(6) . . ?
C6B C5B C2B 122.7(6) . . ?
C6B C5B C10B 119.5(7) . . ?
C10B C5B C2B 117.8(6) . . ?
O1B C10B C5B 119.2(6) . . ?
O1B C10B C9B 120.2(6) . . ?
C9B C10B C5B 120.7(6) . . ?
C8 C7 C17 120.9(7) . . ?
C6 C7 C8 116.0(7) . . ?
C6 C7 C17 123.1(7) . . ?
C16B C15B C29B 120.9(6) . . ?
C14B C15B C16B 118.3(6) . . ?
C14B C15B C29B 120.8(7) . . ?
C12 C11 N1 119.2(7) . . ?
C16 C11 N1 118.4(6) . . ?
C16 C11 C12 122.4(7) . . ?
C10B C9B C21B 122.0(6) . . ?
C10B C9B C8B 117.4(6) . . ?
C8B C9B C21B 120.5(6) . . ?
O2B C16B C11B 120.5(7) . . ?
O2B C16B C15B 120.9(6) . . ?
C11B C16B C15B 118.6(7) . . ?
N1 C1 Mo1 128.6(6) . . ?
N1 C1 C2 104.1(6) . . ?
C2 C1 Mo1 127.3(5) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.4(7) . . ?
C7 C6 H6 119.3 . . ?
C8A C9A C10A 116.7(7) . . ?
C8A C9A C21A 122.3(7) . . ?
C10A C9A C21A 121.0(6) . . ?
C6A C7A C17A 120.3(7) . . ?
C8A C7A C6A 118.3(7) . . ?
C8A C7A C17A 121.2(7) . . ?
C23B C21B C9B 107.7(6) . . ?
C24B C21B C9B 111.2(6) . . ?
C24B C21B C23B 110.3(6) . . ?
C22B C21B C9B 111.3(6) . . ?
C22B C21B C23B 108.0(6) . . ?
C22B C21B C24B 108.2(6) . . ?
C16A C11A N1A 117.6(7) . . ?
C12A C11A N1A 119.8(7) . . ?
C12A C11A C16A 122.5(7) . . ?
O2A C16A C11A 120.1(7) . . ?
O2A C16A C15A 121.3(7) . . ?
C11A C16A C15A 118.6(7) . . ?
C5A C6A H6A 118.7 . . ?
C7A C6A C5A 122.6(7) . . ?
C7A C6A H6A 118.7 . . ?
C6B C7B C8B 117.2(6) . . ?
C6B C7B C17B 119.1(6) . . ?
C8B C7B C17B 123.7(7) . . ?
C9B C8B C7B 123.8(7) . . ?
C9B C8B H8B 118.1 . . ?
C7B C8B H8B 118.1 . . ?
C21 C22 H22G 109.5 . . ?
C21 C22 H22H 109.5 . . ?
C21 C22 H22I 109.5 . . ?
H22G C22 H22H 109.5 . . ?
H22G C22 H22I 109.5 . . ?
H22H C22 H22I 109.5 . . ?
C21 C24 H24G 109.5 . . ?
C21 C24 H24H 109.5 . . ?
C21 C24 H24I 109.5 . . ?
H24G C24 H24H 109.5 . . ?
H24G C24 H24I 109.5 . . ?
H24H C24 H24I 109.5 . . ?
N3B C61B H61D 109.5 . . ?
N3B C61B H61E 109.5 . . ?
N3B C61B H61F 109.5 . . ?
H61D C61B H61E 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
C9A C8A H8A 118.3 . . ?
C7A C8A C9A 123.4(7) . . ?
C7A C8A H8A 118.3 . . ?
C15B C14B H14B 118.0 . . ?
C13B C14B C15B 124.1(7) . . ?
C13B C14B H14B 118.0 . . ?
O1A C10A C5A 119.5(6) . . ?
O1A C10A C9A 118.3(7) . . ?
C5A C10A C9A 122.2(7) . . ?
N3A C61A H61A 109.5 . . ?
N3A C61A H61B 109.5 . . ?
N3A C61A H61C 109.5 . . ?
H61A C61A H61B 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
C13A C14A H14A 118.3 . . ?
C13A C14A C15A 123.4(7) . . ?
C15A C14A H14A 118.3 . . ?
C12B C13B C25B 121.7(6) . . ?
C14B C13B C12B 117.9(6) . . ?
C14B C13B C25B 120.4(7) . . ?
C18A C17A C7A 111.8(6) . . ?
C20A C17A C7A 111.6(7) . . ?
C20A C17A C18A 108.9(7) . . ?
C20A C17A C19A 109.0(7) . . ?
C19A C17A C7A 108.6(6) . . ?
C19A C17A C18A 106.7(7) . . ?
C21 C23 H23G 109.5 . . ?
C21 C23 H23H 109.5 . . ?
C21 C23 H23I 109.5 . . ?
H23G C23 H23H 109.5 . . ?
H23G C23 H23I 109.5 . . ?
H23H C23 H23I 109.5 . . ?
C7B C17B C20B 108.4(6) . . ?
C7B C17B C18B 109.8(6) . . ?
C7B C17B C19B 112.3(6) . . ?
C18B C17B C20B 110.5(6) . . ?
C18B C17B C19B 108.5(7) . . ?
C19B C17B C20B 107.3(7) . . ?
C15B C29B C30B 110.3(6) . . ?
C15B C29B C31B 110.2(6) . . ?
C31B C29B C30B 109.3(6) . . ?
C32B C29B C15B 111.4(6) . . ?
C32B C29B C30B 106.7(7) . . ?
C32B C29B C31B 108.9(7) . . ?
C13B C25B C28B 107.9(6) . . ?
C13B C25B C26B 112.1(6) . . ?
C13B C25B C27B 110.4(6) . . ?
C28B C25B C26B 107.4(6) . . ?
C28B C25B C27B 110.5(7) . . ?
C27B C25B C26B 108.5(6) . . ?
C14A C13A C25A 119.8(8) . . ?
C14A C13A C4 122.1(12) . . ?
C12A C13A C14A 118.8(8) . . ?
C12A C13A C25A 121.3(9) . . ?
C12A C13A C4 119.1(13) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(7) . . ?
C13 C12 H12 119.9 . . ?
C9A C21A C24A 111.6(6) . . ?
C9A C21A C22A 108.9(7) . . ?
C9A C21A C23A 112.0(6) . . ?
C22A C21A C24A 107.5(6) . . ?
C23A C21A C24A 106.3(7) . . ?
C23A C21A C22A 110.4(7) . . ?
C16A C15A C14A 116.8(7) . . ?
C16A C15A C29A 121.2(8) . . ?
C14A C15A C29A 122.0(7) . . ?
C21B C23B H23D 109.5 . . ?
C21B C23B H23E 109.5 . . ?
C21B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C15 C29 C31 109.3(7) . . ?
C30 C29 C15 109.1(7) . . ?
C30 C29 C31 110.6(8) . . ?
C32 C29 C15 110.8(7) . . ?
C32 C29 C30 107.9(8) . . ?
C32 C29 C31 109.1(8) . . ?
C11A C12A C13A 119.8(7) . . ?
C11A C12A H12A 120.1 . . ?
C13A C12A H12A 120.1 . . ?
C21B C24B H24D 109.5 . . ?
C21B C24B H24E 109.5 . . ?
C21B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
O2 C16 C11 121.6(7) . . ?
O2 C16 C15 120.4(7) . . ?
C11 C16 C15 118.0(7) . . ?
C7 C17 C19 110.3(7) . . ?
C7 C17 C18 107.9(7) . . ?
C7 C17 C20 111.7(7) . . ?
C19 C17 C18 110.5(7) . . ?
C20 C17 C19 108.3(8) . . ?
C20 C17 C18 108.2(7) . . ?
C12 C13 C25 121.9(7) . . ?
C12 C13 C14 117.7(7) . . ?
C14 C13 C25 120.3(7) . . ?
C15A C29A C31A 111.7(7) . . ?
C15A C29A C32A 110.5(6) . . ?
C15A C29A C30A 111.5(8) . . ?
C31A C29A C32A 109.1(8) . . ?
C31A C29A C30A 106.7(7) . . ?
C32A C29A C30A 107.1(7) . . ?
C25B C28B H28D 109.5 . . ?
C25B C28B H28E 109.5 . . ?
C25B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C13 C25 C27 109.3(7) . . ?
C26 C25 C13 111.9(7) . . ?
C26 C25 C27 108.0(6) . . ?
C28 C25 C13 108.0(6) . . ?
C28 C25 C26 110.2(8) . . ?
C28 C25 C27 109.3(7) . . ?
C29B C31B H31D 109.5 . . ?
C29B C31B H31E 109.5 . . ?
C29B C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C25 C26 H26G 109.5 . . ?
C25 C26 H26H 109.5 . . ?
C25 C26 H26I 109.5 . . ?
H26G C26 H26H 109.5 . . ?
H26G C26 H26I 109.5 . . ?
H26H C26 H26I 109.5 . . ?
C27A C25A C13A 108.7(8) . . ?
C27A C25A C26A 111.7(11) . . ?
C27A C25A C28A 109.6(10) . . ?
C26A C25A C13A 107.0(8) . . ?
C28A C25A C13A 112.2(9) . . ?
C28A C25A C26A 107.7(10) . . ?
C21A C24A H24A 109.5 . . ?
C21A C24A H24B 109.5 . . ?
C21A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
H42G C42 H42H 109.5 . . ?
H42G C42 H42I 109.5 . . ?
H42H C42 H42I 109.5 . . ?
C40 C42 H42G 109.5 . . ?
C40 C42 H42H 109.5 . . ?
C40 C42 H42I 109.5 . . ?
C25 C27 H27G 109.5 . . ?
C25 C27 H27H 109.5 . . ?
C25 C27 H27I 109.5 . . ?
H27G C27 H27H 109.5 . . ?
H27G C27 H27I 109.5 . . ?
H27H C27 H27I 109.5 . . ?
C41A C40A S40A 111.9(6) . . ?
C42A C40A S40A 108.1(6) . . ?
C42A C40A C41A 109.7(7) . . ?
C43A C40A S40A 106.2(6) . . ?
C43A C40A C41A 112.6(8) . . ?
C43A C40A C42A 108.1(7) . . ?
C17B C20B H20D 109.5 . . ?
C17B C20B H20E 109.5 . . ?
C17B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C17 C19 H19G 109.5 . . ?
C17 C19 H19H 109.5 . . ?
C17 C19 H19I 109.5 . . ?
H19G C19 H19H 109.5 . . ?
H19G C19 H19I 109.5 . . ?
H19H C19 H19I 109.5 . . ?
C16 C15 C29 120.6(7) . . ?
C14 C15 C29 122.4(7) . . ?
C14 C15 C16 117.0(7) . . ?
C29A C31A H31A 109.5 . . ?
C29A C31A H31B 109.5 . . ?
C29A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C21A C23A H23A 109.5 . . ?
C21A C23A H23B 109.5 . . ?
C21A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C42 C40 S40 107.6(6) . . ?
C42 C40 C43 111.0(7) . . ?
C43 C40 S40 110.2(6) . . ?
C41 C40 S40 107.3(6) . . ?
C41 C40 C42 109.2(7) . . ?
C41 C40 C43 111.3(8) . . ?
C13 C14 C15 124.7(8) . . ?
C13 C14 H14 117.6 . . ?
C15 C14 H14 117.6 . . ?
C40 C43 H43G 109.5 . . ?
C40 C43 H43H 109.5 . . ?
C40 C43 H43I 109.5 . . ?
H43G C43 H43H 109.5 . . ?
H43G C43 H43I 109.5 . . ?
H43H C43 H43I 109.5 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C29B C32B H32D 109.5 . . ?
C29B C32B H32E 109.5 . . ?
C29B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C29 C30 H30G 109.5 . . ?
C29 C30 H30H 109.5 . . ?
C29 C30 H30I 109.5 . . ?
H30G C30 H30H 109.5 . . ?
H30G C30 H30I 109.5 . . ?
H30H C30 H30I 109.5 . . ?
C42B C40B S40B 106.6(7) . . ?
C42B C40B C43B 110.3(9) . . ?
C41B C40B S40B 112.1(6) . . ?
C41B C40B C42B 109.9(9) . . ?
C41B C40B C43B 107.9(10) . . ?
C43B C40B S40B 110.1(7) . . ?
C17 C18 H18G 109.5 . . ?
C17 C18 H18H 109.5 . . ?
C17 C18 H18I 109.5 . . ?
H18G C18 H18H 109.5 . . ?
H18G C18 H18I 109.5 . . ?
H18H C18 H18I 109.5 . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C29A C32A H32A 109.5 . . ?
C29A C32A H32B 109.5 . . ?
C29A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C40A C41A H41A 109.5 . . ?
C40A C41A H41B 109.5 . . ?
C40A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C25 C28 H28G 109.5 . . ?
C25 C28 H28H 109.5 . . ?
C25 C28 H28I 109.5 . . ?
H28G C28 H28H 109.5 . . ?
H28G C28 H28I 109.5 . . ?
H28H C28 H28I 109.5 . . ?
C40 C41 H41G 109.5 . . ?
C40 C41 H41H 109.5 . . ?
C40 C41 H41I 109.5 . . ?
H41G C41 H41H 109.5 . . ?
H41G C41 H41I 109.5 . . ?
H41H C41 H41I 109.5 . . ?
C17B C19B H19D 109.5 . . ?
C17B C19B H19E 109.5 . . ?
C17B C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C29 C31 H31G 109.5 . . ?
C29 C31 H31H 109.5 . . ?
C29 C31 H31I 109.5 . . ?
H31G C31 H31H 109.5 . . ?
H31G C31 H31I 109.5 . . ?
H31H C31 H31I 109.5 . . ?
C29 C32 H32G 109.5 . . ?
C29 C32 H32H 109.5 . . ?
C29 C32 H32I 109.5 . . ?
H32G C32 H32H 109.5 . . ?
H32G C32 H32I 109.5 . . ?
H32H C32 H32I 109.5 . . ?
C17A C20A H20A 109.5 . . ?
C17A C20A H20B 109.5 . . ?
C17A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C17A C19A H19A 109.5 . . ?
C17A C19A H19B 109.5 . . ?
C17A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C40A C42A H42A 109.5 . . ?
C40A C42A H42B 109.5 . . ?
C40A C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C40A C43A H43A 109.5 . . ?
C40A C43A H43B 109.5 . . ?
C40A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C17 C20 H20G 109.5 . . ?
C17 C20 H20H 109.5 . . ?
C17 C20 H20I 109.5 . . ?
H20G C20 H20H 109.5 . . ?
H20G C20 H20I 109.5 . . ?
H20H C20 H20I 109.5 . . ?
N3 C61 H61G 109.5 . . ?
N3 C61 H61H 109.5 . . ?
N3 C61 H61I 109.5 . . ?
H61G C61 H61H 109.5 . . ?
H61G C61 H61I 109.5 . . ?
H61H C61 H61I 109.5 . . ?
C40B C42B H42D 109.5 . . ?
C40B C42B H42E 109.5 . . ?
C40B C42B H42F 109.5 . . ?
H42D C42B H42E 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C40B C41B H41D 109.5 . . ?
C40B C41B H41E 109.5 . . ?
C40B C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C40B C43B H43D 109.5 . . ?
C40B C43B H43E 109.5 . . ?
C40B C43B H43F 109.5 . . ?
H43D C43B H43E 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C28A H28A 109.5 . . ?
C25A C28A H28B 109.5 . . ?
C25A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
C13A C4 C1C 111.2(19) . . ?
C3 C4 C13A 108.5(18) . . ?
C3 C4 C1C 113(2) . . ?
C3 C4 C1D 107(2) . . ?
C1D C4 C13A 108.9(19) . . ?
C1D C4 C1C 108(2) . . ?
C4 C1C H1CA 109.5 . . ?
C4 C1C H1CB 109.5 . . ?
C4 C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C4 C1D H1DA 109.5 . . ?
C4 C1D H1DB 109.5 . . ?
C4 C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
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
Mo1B S40B 2.3550(19) . ?
Mo1B O1B 1.970(5) . ?
Mo1B O2B 1.965(5) . ?
Mo1B N10B 1.643(6) . ?
Mo1B C1B 2.177(6) . ?
Mo1A S40A 2.358(2) . ?
Mo1A O2A 1.980(5) . ?
Mo1A O1A 1.927(5) . ?
Mo1A N10A 1.657(5) . ?
Mo1A C1A 2.177(7) . ?
Mo1 S40 2.360(2) . ?
Mo1 O1 1.958(4) . ?
Mo1 O2 1.970(5) . ?
Mo1 N10 1.654(6) . ?
Mo1 C1 2.179(7) . ?
S40 C40 1.823(8) . ?
S40B C40B 1.853(10) . ?
S40A C40A 1.855(8) . ?
O1B C10B 1.357(8) . ?
O2B C16B 1.346(8) . ?
O2A C16A 1.334(8) . ?
O1 C10 1.356(8) . ?
O1A C10A 1.351(8) . ?
O2 C16 1.335(8) . ?
N1B N2B 1.327(7) . ?
N1B C1B 1.378(8) . ?
N1B C11B 1.426(8) . ?
N3B N2B 1.308(8) . ?
N3B C2B 1.381(8) . ?
N3B C61B 1.452(8) . ?
N1A N2A 1.342(7) . ?
N1A C1A 1.359(9) . ?
N1A C11A 1.429(9) . ?
N2A N3A 1.326(8) . ?
N3A C2A 1.351(9) . ?
N3A C61A 1.465(9) . ?
N1 N2 1.351(8) . ?
N1 C11 1.439(9) . ?
N1 C1 1.373(9) . ?
N3 N2 1.293(9) . ?
N3 C2 1.344(8) . ?
N3 C61 1.431(11) . ?
C2A C1A 1.377(9) . ?
C2A C5A 1.453(10) . ?
C1B C2B 1.390(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(10) . ?
C8 C7 1.412(9) . ?
C10 C5 1.402(9) . ?
C10 C9 1.386(9) . ?
C5 C2 1.453(9) . ?
C5 C6 1.402(10) . ?
C11B C12B 1.404(9) . ?
C11B C16B 1.392(9) . ?
C2 C1 1.379(10) . ?
C2B C5B 1.438(9) . ?
C21 C9 1.554(9) . ?
C21 C22 1.517(10) . ?
C21 C24 1.545(9) . ?
C21 C23 1.532(10) . ?
C6B H6B 0.9500 . ?
C6B C5B 1.388(9) . ?
C6B C7B 1.390(9) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.398(10) . ?
C5A C6A 1.402(9) . ?
C5A C10A 1.407(10) . ?
C5B C10B 1.413(9) . ?
C10B C9B 1.388(9) . ?
C7 C6 1.385(10) . ?
C7 C17 1.517(11) . ?
C15B C16B 1.405(10) . ?
C15B C14B 1.381(9) . ?
C15B C29B 1.546(9) . ?
C11 C12 1.407(9) . ?
C11 C16 1.384(10) . ?
C9B C21B 1.548(9) . ?
C9B C8B 1.393(9) . ?
C6 H6 0.9500 . ?
C9A C8A 1.406(10) . ?
C9A C10A 1.414(10) . ?
C9A C21A 1.519(10) . ?
C7A C6A 1.396(10) . ?
C7A C8A 1.356(10) . ?
C7A C17A 1.540(9) . ?
C21B C23B 1.546(10) . ?
C21B C24B 1.544(10) . ?
C21B C22B 1.528(10) . ?
C11A C16A 1.413(10) . ?
C11A C12A 1.380(10) . ?
C16A C15A 1.420(10) . ?
C6A H6A 0.9500 . ?
C7B C8B 1.393(9) . ?
C7B C17B 1.520(9) . ?
C8B H8B 0.9500 . ?
C22 H22G 0.9800 . ?
C22 H22H 0.9800 . ?
C22 H22I 0.9800 . ?
C24 H24G 0.9800 . ?
C24 H24H 0.9800 . ?
C24 H24I 0.9800 . ?
C61B H61D 0.9800 . ?
C61B H61E 0.9800 . ?
C61B H61F 0.9800 . ?
C8A H8A 0.9500 . ?
C14B H14B 0.9500 . ?
C14B C13B 1.371(9) . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A H61C 0.9800 . ?
C14A H14A 0.9500 . ?
C14A C13A 1.387(11) . ?
C14A C15A 1.421(11) . ?
C13B C25B 1.519(9) . ?
C17A C18A 1.535(11) . ?
C17A C20A 1.524(12) . ?
C17A C19A 1.533(11) . ?
C23 H23G 0.9800 . ?
C23 H23H 0.9800 . ?
C23 H23I 0.9800 . ?
C17B C20B 1.550(10) . ?
C17B C18B 1.523(11) . ?
C17B C19B 1.526(11) . ?
C29B C30B 1.550(10) . ?
C29B C31B 1.547(11) . ?
C29B C32B 1.530(11) . ?
C25B C28B 1.526(10) . ?
C25B C26B 1.548(10) . ?
C25B C27B 1.532(11) . ?
C13A C12A 1.384(10) . ?
C13A C25A 1.536(12) . ?
C13A C4 1.538(19) . ?
C12 H12 0.9500 . ?
C12 C13 1.367(10) . ?
C21A C24A 1.561(10) . ?
C21A C22A 1.552(11) . ?
C21A C23A 1.539(11) . ?
C15A C29A 1.515(11) . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C29 C15 1.552(11) . ?
C29 C30 1.521(12) . ?
C29 C31 1.555(12) . ?
C29 C32 1.515(11) . ?
C12A H12A 0.9500 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C16 C15 1.433(10) . ?
C17 C19 1.527(12) . ?
C17 C18 1.555(11) . ?
C17 C20 1.526(11) . ?
C13 C25 1.534(10) . ?
C13 C14 1.383(10) . ?
C29A C31A 1.527(12) . ?
C29A C32A 1.535(11) . ?
C29A C30A 1.551(11) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C25 C26 1.531(11) . ?
C25 C27 1.535(12) . ?
C25 C28 1.517(11) . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C26 H26G 0.9800 . ?
C26 H26H 0.9800 . ?
C26 H26I 0.9800 . ?
C25A C27A 1.512(14) . ?
C25A C26A 1.535(14) . ?
C25A C28A 1.531(15) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C42 H42G 0.9800 . ?
C42 H42H 0.9800 . ?
C42 H42I 0.9800 . ?
C42 C40 1.538(11) . ?
C27 H27G 0.9800 . ?
C27 H27H 0.9800 . ?
C27 H27I 0.9800 . ?
C40A C41A 1.524(11) . ?
C40A C42A 1.524(11) . ?
C40A C43A 1.520(12) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C19 H19G 0.9800 . ?
C19 H19H 0.9800 . ?
C19 H19I 0.9800 . ?
C15 C14 1.392(10) . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C40 C43 1.538(11) . ?
C40 C41 1.506(12) . ?
C14 H14 0.9500 . ?
C43 H43G 0.9800 . ?
C43 H43H 0.9800 . ?
C43 H43I 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C30 H30G 0.9800 . ?
C30 H30H 0.9800 . ?
C30 H30I 0.9800 . ?
C40B C42B 1.524(12) . ?
C40B C41B 1.507(13) . ?
C40B C43B 1.539(13) . ?
C18 H18G 0.9800 . ?
C18 H18H 0.9800 . ?
C18 H18I 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C28 H28G 0.9800 . ?
C28 H28H 0.9800 . ?
C28 H28I 0.9800 . ?
C41 H41G 0.9800 . ?
C41 H41H 0.9800 . ?
C41 H41I 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C31 H31G 0.9800 . ?
C31 H31H 0.9800 . ?
C31 H31I 0.9800 . ?
C32 H32G 0.9800 . ?
C32 H32H 0.9800 . ?
C32 H32I 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C20 H20G 0.9800 . ?
C20 H20H 0.9800 . ?
C20 H20I 0.9800 . ?
C61 H61G 0.9800 . ?
C61 H61H 0.9800 . ?
C61 H61I 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C4 1.51(2) . ?
C4 C1C 1.54(2) . ?
C4 C1D 1.53(2) . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1B S40B C40B C42B -127.8(7) . . . . ?
Mo1B S40B C40B C41B -7.5(8) . . . . ?
Mo1B S40B C40B C43B 112.5(8) . . . . ?
Mo1B O1B C10B C5B 47.6(9) . . . . ?
Mo1B O1B C10B C9B -133.5(6) . . . . ?
Mo1B O2B C16B C11B -40.3(10) . . . . ?
Mo1B O2B C16B C15B 141.9(6) . . . . ?
Mo1B C1B C2B N3B -171.0(4) . . . . ?
Mo1B C1B C2B C5B 13.8(10) . . . . ?
Mo1A S40A C40A C41A 11.4(7) . . . . ?
Mo1A S40A C40A C42A -109.5(6) . . . . ?
Mo1A S40A C40A C43A 134.7(6) . . . . ?
Mo1A O2A C16A C11A 44.6(9) . . . . ?
Mo1A O2A C16A C15A -136.7(6) . . . . ?
Mo1A O1A C10A C5A -22.2(12) . . . . ?
Mo1A O1A C10A C9A 158.3(6) . . . . ?
Mo1 S40 C40 C42 127.1(5) . . . . ?
Mo1 S40 C40 C43 5.9(7) . . . . ?
Mo1 S40 C40 C41 -115.5(6) . . . . ?
Mo1 O1 C10 C5 43.7(9) . . . . ?
Mo1 O1 C10 C9 -139.1(6) . . . . ?
Mo1 O2 C16 C11 -34.3(11) . . . . ?
Mo1 O2 C16 C15 148.4(6) . . . . ?
O1B C10B C9B C21B 2.4(10) . . . . ?
O1B C10B C9B C8B -179.3(6) . . . . ?
O2A C16A C15A C14A -175.9(6) . . . . ?
O2A C16A C15A C29A 5.0(10) . . . . ?
O1 C10 C5 C2 1.3(10) . . . . ?
O1 C10 C5 C6 -177.9(6) . . . . ?
O1 C10 C9 C8 179.8(6) . . . . ?
O1 C10 C9 C21 -2.3(10) . . . . ?
O2 C16 C15 C29 -2.3(11) . . . . ?
O2 C16 C15 C14 179.1(7) . . . . ?
N1B C1B C2B N3B 0.7(7) . . . . ?
N1B C1B C2B C5B -174.5(6) . . . . ?
N1B C11B C12B C13B 175.6(6) . . . . ?
N1B C11B C16B O2B 10.8(9) . . . . ?
N1B C11B C16B C15B -171.3(6) . . . . ?
N3B C2B C5B C6B -19.7(11) . . . . ?
N3B C2B C5B C10B 161.7(6) . . . . ?
N1A N2A N3A C2A 1.0(7) . . . . ?
N1A N2A N3A C61A -175.8(5) . . . . ?
N1A C11A C16A O2A -1.4(9) . . . . ?
N1A C11A C16A C15A 179.9(6) . . . . ?
N1A C11A C12A C13A 179.3(6) . . . . ?
N2A N1A C1A Mo1A -179.6(4) . . . . ?
N2A N1A C1A C2A 0.0(7) . . . . ?
N2A N1A C11A C16A 165.1(5) . . . . ?
N2A N1A C11A C12A -11.3(8) . . . . ?
N2A N3A C2A C1A -1.1(7) . . . . ?
N2A N3A C2A C5A -176.4(6) . . . . ?
N2B N1B C1B Mo1B 171.9(4) . . . . ?
N2B N1B C1B C2B 0.3(7) . . . . ?
N2B N1B C11B C12B 10.0(9) . . . . ?
N2B N1B C11B C16B -174.8(6) . . . . ?
N2B N3B C2B C1B -1.6(7) . . . . ?
N2B N3B C2B C5B 173.4(6) . . . . ?
N3A C2A C1A Mo1A -179.8(4) . . . . ?
N3A C2A C1A N1A 0.6(7) . . . . ?
N3A C2A C5A C6A 0.8(11) . . . . ?
N3A C2A C5A C10A 176.4(6) . . . . ?
N1 C11 C12 C13 176.1(7) . . . . ?
N1 C11 C16 O2 5.8(11) . . . . ?
N1 C11 C16 C15 -176.9(7) . . . . ?
N3 C2 C1 Mo1 -178.0(5) . . . . ?
N3 C2 C1 N1 1.4(8) . . . . ?
N2 N1 C11 C12 9.3(10) . . . . ?
N2 N1 C11 C16 -173.8(7) . . . . ?
N2 N1 C1 Mo1 177.6(5) . . . . ?
N2 N1 C1 C2 -1.7(8) . . . . ?
N2 N3 C2 C5 179.9(7) . . . . ?
N2 N3 C2 C1 -0.6(9) . . . . ?
C2A C5A C6A C7A 174.4(7) . . . . ?
C2A C5A C10A O1A 7.7(9) . . . . ?
C2A C5A C10A C9A -172.9(6) . . . . ?
C1B N1B N2B N3B -1.2(7) . . . . ?
C1B N1B C11B C12B -161.9(6) . . . . ?
C1B N1B C11B C16B 13.3(10) . . . . ?
C1B C2B C5B C6B 154.4(7) . . . . ?
C1B C2B C5B C10B -24.3(10) . . . . ?
C8 C7 C6 C5 -1.3(11) . . . . ?
C8 C7 C17 C19 56.3(10) . . . . ?
C8 C7 C17 C18 -64.4(9) . . . . ?
C8 C7 C17 C20 176.8(8) . . . . ?
C10 C5 C2 N3 160.2(7) . . . . ?
C10 C5 C2 C1 -19.3(10) . . . . ?
C10 C5 C6 C7 -2.6(11) . . . . ?
C5 C10 C9 C8 -3.0(10) . . . . ?
C5 C10 C9 C21 174.9(6) . . . . ?
C5 C2 C1 Mo1 1.6(11) . . . . ?
C5 C2 C1 N1 -179.1(6) . . . . ?
C1A N1A N2A N3A -0.6(7) . . . . ?
C1A N1A C11A C16A -19.8(9) . . . . ?
C1A N1A C11A C12A 163.9(6) . . . . ?
C1A C2A C5A C6A -173.5(7) . . . . ?
C1A C2A C5A C10A 2.1(10) . . . . ?
C11B N1B N2B N3B -174.0(5) . . . . ?
C11B N1B C1B Mo1B -15.8(9) . . . . ?
C11B N1B C1B C2B 172.5(6) . . . . ?
C11B C12B C13B C14B -3.8(10) . . . . ?
C11B C12B C13B C25B 177.1(6) . . . . ?
C2 N3 N2 N1 -0.5(8) . . . . ?
C2 C5 C6 C7 178.2(7) . . . . ?
C2B N3B N2B N1B 1.7(7) . . . . ?
C2B C5B C10B O1B -1.7(9) . . . . ?
C2B C5B C10B C9B 179.5(6) . . . . ?
C6B C5B C10B O1B 179.6(6) . . . . ?
C6B C5B C10B C9B 0.7(10) . . . . ?
C6B C7B C8B C9B 0.8(11) . . . . ?
C6B C7B C17B C20B -60.8(9) . . . . ?
C6B C7B C17B C18B 60.0(9) . . . . ?
C6B C7B C17B C19B -179.2(7) . . . . ?
C9 C8 C7 C6 3.2(11) . . . . ?
C9 C8 C7 C17 -178.5(7) . . . . ?
C9 C10 C5 C2 -175.9(6) . . . . ?
C9 C10 C5 C6 4.8(10) . . . . ?
C12B C11B C16B O2B -174.1(6) . . . . ?
C12B C11B C16B C15B 3.8(10) . . . . ?
C12B C13B C25B C28B -116.2(7) . . . . ?
C12B C13B C25B C26B 2.0(10) . . . . ?
C12B C13B C25B C27B 123.0(8) . . . . ?
C5A C2A C1A Mo1A -4.6(10) . . . . ?
C5A C2A C1A N1A 175.9(6) . . . . ?
C5B C6B C7B C8B -0.4(10) . . . . ?
C5B C6B C7B C17B -179.8(6) . . . . ?
C5B C10B C9B C21B -178.7(6) . . . . ?
C5B C10B C9B C8B -0.4(10) . . . . ?
C10B C9B C21B C23B -67.9(9) . . . . ?
C10B C9B C21B C24B 53.1(9) . . . . ?
C10B C9B C21B C22B 173.9(7) . . . . ?
C10B C9B C8B C7B -0.4(10) . . . . ?
C7 C8 C9 C10 -1.0(11) . . . . ?
C7 C8 C9 C21 -179.0(6) . . . . ?
C15B C14B C13B C12B 2.9(11) . . . . ?
C15B C14B C13B C25B -178.0(7) . . . . ?
C11 N1 N2 N3 -174.5(7) . . . . ?
C11 N1 C1 Mo1 -6.7(11) . . . . ?
C11 N1 C1 C2 174.0(7) . . . . ?
C11 C12 C13 C25 -176.0(7) . . . . ?
C11 C12 C13 C14 -0.2(11) . . . . ?
C11 C16 C15 C29 -179.7(7) . . . . ?
C11 C16 C15 C14 1.7(11) . . . . ?
C16B C11B C12B C13B 0.5(10) . . . . ?
C16B C15B C14B C13B 1.4(11) . . . . ?
C16B C15B C29B C30B -56.4(9) . . . . ?
C16B C15B C29B C31B 64.3(9) . . . . ?
C16B C15B C29B C32B -174.7(7) . . . . ?
C1 N1 N2 N3 1.4(8) . . . . ?
C1 N1 C11 C12 -166.0(7) . . . . ?
C1 N1 C11 C16 10.9(11) . . . . ?
C6 C5 C2 N3 -20.6(11) . . . . ?
C6 C5 C2 C1 159.9(7) . . . . ?
C6 C7 C17 C19 -125.5(8) . . . . ?
C6 C7 C17 C18 113.8(8) . . . . ?
C6 C7 C17 C20 -5.0(12) . . . . ?
C21B C9B C8B C7B 178.0(7) . . . . ?
C11A N1A N2A N3A 175.2(5) . . . . ?
C11A N1A C1A Mo1A 5.1(9) . . . . ?
C11A N1A C1A C2A -175.3(6) . . . . ?
C11A C16A C15A C14A 2.8(9) . . . . ?
C11A C16A C15A C29A -176.3(6) . . . . ?
C16A C11A C12A C13A 3.1(10) . . . . ?
C16A C15A C29A C31A -62.1(9) . . . . ?
C16A C15A C29A C32A 59.6(10) . . . . ?
C16A C15A C29A C30A 178.6(7) . . . . ?
C6A C5A C10A O1A -176.3(6) . . . . ?
C6A C5A C10A C9A 3.1(10) . . . . ?
C6A C7A C8A C9A 1.1(11) . . . . ?
C6A C7A C17A C18A -30.8(10) . . . . ?
C6A C7A C17A C20A -153.0(7) . . . . ?
C6A C7A C17A C19A 86.8(9) . . . . ?
C7B C6B C5B C2B -179.0(7) . . . . ?
C7B C6B C5B C10B -0.3(10) . . . . ?
C8B C9B C21B C23B 113.8(7) . . . . ?
C8B C9B C21B C24B -125.2(7) . . . . ?
C8B C9B C21B C22B -4.4(9) . . . . ?
C8B C7B C17B C20B 119.8(8) . . . . ?
C8B C7B C17B C18B -119.4(8) . . . . ?
C8B C7B C17B C19B 1.5(11) . . . . ?
C22 C21 C9 C8 -8.5(9) . . . . ?
C22 C21 C9 C10 173.6(6) . . . . ?
C24 C21 C9 C8 -127.5(7) . . . . ?
C24 C21 C9 C10 54.6(9) . . . . ?
C61B N3B N2B N1B -177.5(5) . . . . ?
C61B N3B C2B C1B 177.5(6) . . . . ?
C61B N3B C2B C5B -7.5(11) . . . . ?
C8A C9A C10A O1A 176.6(6) . . . . ?
C8A C9A C10A C5A -2.9(10) . . . . ?
C8A C9A C21A C24A -1.9(10) . . . . ?
C8A C9A C21A C22A 116.6(7) . . . . ?
C8A C9A C21A C23A -121.0(8) . . . . ?
C8A C7A C6A C5A -0.8(11) . . . . ?
C8A C7A C17A C18A 153.9(7) . . . . ?
C8A C7A C17A C20A 31.6(10) . . . . ?
C8A C7A C17A C19A -88.6(9) . . . . ?
C14B C15B C16B O2B 173.2(6) . . . . ?
C14B C15B C16B C11B -4.7(10) . . . . ?
C14B C15B C29B C30B 121.6(7) . . . . ?
C14B C15B C29B C31B -117.7(8) . . . . ?
C14B C15B C29B C32B 3.3(10) . . . . ?
C14B C13B C25B C28B 64.8(9) . . . . ?
C14B C13B C25B C26B -177.1(7) . . . . ?
C14B C13B C25B C27B -56.1(9) . . . . ?
C10A C5A C6A C7A -1.2(10) . . . . ?
C10A C9A C8A C7A 0.7(11) . . . . ?
C10A C9A C21A C24A 179.5(7) . . . . ?
C10A C9A C21A C22A -62.0(9) . . . . ?
C10A C9A C21A C23A 60.5(10) . . . . ?
C61A N3A C2A C1A 175.0(7) . . . . ?
C61A N3A C2A C5A -0.3(11) . . . . ?
C14A C13A C12A C11A -1.3(10) . . . . ?
C14A C13A C25A C27A -124.9(9) . . . . ?
C14A C13A C25A C26A 114.4(10) . . . . ?
C14A C13A C25A C28A -3.4(12) . . . . ?
C14A C13A C4 C3 -64(2) . . . . ?
C14A C13A C4 C1C 170.9(17) . . . . ?
C14A C13A C4 C1D 52(2) . . . . ?
C14A C15A C29A C31A 118.9(8) . . . . ?
C14A C15A C29A C32A -119.4(8) . . . . ?
C14A C15A C29A C30A -0.4(10) . . . . ?
C17A C7A C6A C5A -176.3(6) . . . . ?
C17A C7A C8A C9A 176.5(6) . . . . ?
C23 C21 C9 C8 113.5(7) . . . . ?
C23 C21 C9 C10 -64.4(8) . . . . ?
C17B C7B C8B C9B -179.9(7) . . . . ?
C29B C15B C16B O2B -8.8(10) . . . . ?
C29B C15B C16B C11B 173.3(6) . . . . ?
C29B C15B C14B C13B -176.6(7) . . . . ?
C13A C14A C15A C16A -1.2(10) . . . . ?
C13A C14A C15A C29A 177.9(7) . . . . ?
C12 C11 C16 O2 -177.4(7) . . . . ?
C12 C11 C16 C15 -0.1(11) . . . . ?
C12 C13 C25 C26 -9.4(11) . . . . ?
C12 C13 C25 C27 -129.0(8) . . . . ?
C12 C13 C25 C28 112.1(9) . . . . ?
C12 C13 C14 C15 2.1(12) . . . . ?
C21A C9A C8A C7A -178.0(7) . . . . ?
C21A C9A C10A O1A -4.7(10) . . . . ?
C21A C9A C10A C5A 175.8(6) . . . . ?
C15A C14A C13A C12A 0.4(11) . . . . ?
C15A C14A C13A C25A -179.5(7) . . . . ?
C15A C14A C13A C4 -178.5(13) . . . . ?
C29 C15 C14 C13 178.6(7) . . . . ?
C12A C11A C16A O2A 174.9(6) . . . . ?
C12A C11A C16A C15A -3.8(10) . . . . ?
C12A C13A C25A C27A 55.2(12) . . . . ?
C12A C13A C25A C26A -65.5(11) . . . . ?
C12A C13A C25A C28A 176.7(8) . . . . ?
C12A C13A C4 C3 116.9(19) . . . . ?
C12A C13A C4 C1C -8(2) . . . . ?
C12A C13A C4 C1D -127.2(18) . . . . ?
C16 C11 C12 C13 -0.7(11) . . . . ?
C16 C15 C14 C13 -2.8(12) . . . . ?
C17 C7 C6 C5 -179.5(7) . . . . ?
C25 C13 C14 C15 177.9(7) . . . . ?
C25A C13A C12A C11A 178.6(7) . . . . ?
C14 C13 C25 C26 174.9(7) . . . . ?
C14 C13 C25 C27 55.3(9) . . . . ?
C14 C13 C25 C28 -63.6(10) . . . . ?
C30 C29 C15 C16 61.5(10) . . . . ?
C30 C29 C15 C14 -120.0(8) . . . . ?
C31 C29 C15 C16 -59.5(10) . . . . ?
C31 C29 C15 C14 119.0(9) . . . . ?
C32 C29 C15 C16 -179.8(8) . . . . ?
C32 C29 C15 C14 -1.3(12) . . . . ?
C61 N3 N2 N1 -174.9(7) . . . . ?
C61 N3 C2 C5 -7.5(14) . . . . ?
C61 N3 C2 C1 172.1(9) . . . . ?
C4 C13A C12A C11A 177.7(13) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.996 -0.678 1701.2 51.1 '1 C6H14'
2 0.385 0.969 0.930 7.2 0.0 ?
3 0.615 0.031 0.070 7.2 0.0 ?
