#------------------------------------------------------------------------------
#$Date: 2025-04-05 05:55:05 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298882 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/73/7717362.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_7717362
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         'C70 H88 Cl2 Mo2 N4 O4, 0.6[C4H10O]'
_chemical_formula_sum            'C72.4 H94 Cl2 Mo2 N4 O4.6'
_chemical_formula_weight         1356.69
_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             2024-02-08
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.01.24 svn.r2f8d729c for OlexSys, GUI svn.r6923)
;
_audit_update_record
;
2024-06-23 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                103.777(6)
_cell_angle_beta                 100.008(6)
_cell_angle_gamma                104.777(6)
_cell_formula_units_Z            2
_cell_length_a                   13.0612(17)
_cell_length_b                   16.0524(18)
_cell_length_c                   18.038(2)
_cell_measurement_reflns_used    3312
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      25.044
_cell_measurement_theta_min      2.284
_cell_volume                     3439.1(7)
_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      173.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Quest, Photon III'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2026
_diffrn_reflns_av_unetI/netI     0.2139
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45614
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.147
_diffrn_reflns_theta_max         25.147
_diffrn_reflns_theta_min         2.075
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1482 before and 0.0904 after correction.
The Ratio of minimum to maximum transmission is 0.7959.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear greenish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       needle
_exptl_crystal_F_000             1422
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         12246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.1481
_refine_ls_R_factor_gt           0.0718
_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)+(0.0257P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1879
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6189
_reflns_number_total             12246
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02405b2.cif
_cod_data_source_block           sh_403n_0m
_cod_depositor_comments
'Adding full bibliography for 7717356--7717372.cif.'
_cod_original_formula_sum        'C72.40 H94 Cl2 Mo2 N4 O4.60'
_cod_database_code               7717362
_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   0.846
_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.a Aromatic/amide H refined with riding coordinates:
 C11A(H11A), C9A(H9A), C6(H6), C5A(H5A), C17A(H17A), C17(H17), C4(H4),
 C15A(H15A), C9(H9), C6A(H6A), C15(H15), C5(H5), C3A(H3A), C4A(H4A), C11(H11),
 C3(H3)
2.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C33(H33A,H33B,H33C), C29A(H29A,H29B,H29C), C26(H26A,H26B,
 H26C), C25A(H25A,H25B,H25C), C31A(H31A,H31B,H31C), C33A(H33D,H33E,H33F),
 C34(H34A,H34B,H34C), C27A(H27A,H27B,H27C), C30A(H30A,H30B,H30C), C21(H21A,H21B,
 H21C), C25(H25D,H25E,H25F), C23A(H23A,H23B,H23C), C34A(H34D,H34E,H34F),
 C27(H27D,H27E,H27F), C35A(H35D,H35E,H35F), C22A(H22A,H22B,H22C), C22(H22D,H22E,
 H22F), C26A(H26D,H26E,H26F), C23(H23D,H23E,H23F), C21A(H21D,H21E,H21F),
 C31(H31D,H31E,H31F), C29(H29D,H29E,H29F), C30(H30D,H30E,H30F)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 55 electrons were 
found in a volume of 483Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
0.6[C4H10O] per Asymmetric 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
Mo1 Mo 0.23152(6) 0.46410(5) 0.64427(3) 0.0289(2) Uani 1 1 d . . . . .
Mo1A Mo 0.22919(6) 0.41029(5) 0.74985(3) 0.0289(2) Uani 1 1 d . . . . .
Cl1A Cl 0.05327(17) 0.30725(15) 0.71922(12) 0.0421(5) Uani 1 1 d . . . . .
Cl1 Cl 0.06522(17) 0.49455(15) 0.61800(11) 0.0437(6) Uani 1 1 d . . . . .
O2A O 0.2987(4) 0.3170(3) 0.7427(3) 0.0305(13) Uani 1 1 d . . . . .
O1A O 0.1972(4) 0.4998(4) 0.8264(3) 0.0339(13) Uani 1 1 d . . . . .
O2 O 0.3168(4) 0.5891(3) 0.6791(3) 0.0300(12) Uani 1 1 d . . . . .
O1 O 0.1845(4) 0.3609(3) 0.5524(3) 0.0310(13) Uani 1 1 d . . . . .
N1 N 0.4074(5) 0.3867(4) 0.5722(3) 0.0310(16) Uani 1 1 d . . . . .
N2 N 0.4861(5) 0.5195(4) 0.6584(3) 0.0270(15) Uani 1 1 d . . . . .
N2A N 0.4839(5) 0.4586(4) 0.8201(3) 0.0257(14) Uani 1 1 d . . . . .
N1A N 0.4235(5) 0.5606(4) 0.8835(3) 0.0296(16) Uani 1 1 d . . . . .
C8A C 0.3581(7) 0.6176(5) 0.9060(4) 0.032(2) Uani 1 1 d . . . . .
C8 C 0.3279(6) 0.3036(5) 0.5262(4) 0.0298(18) Uani 1 1 d . . . . .
C13 C 0.2171(6) 0.2954(5) 0.5115(4) 0.0293(18) Uani 1 1 d . . . . .
C19A C 0.3949(6) 0.3068(5) 0.7336(4) 0.0281(18) Uani 1 1 d . . . . .
C2A C 0.5648(6) 0.5063(5) 0.8897(4) 0.0281(18) Uani 1 1 d . . . . .
C2 C 0.5614(7) 0.5023(6) 0.6153(4) 0.0313(19) Uani 1 1 d . . . . .
C11A C 0.2347(7) 0.7145(6) 0.9680(4) 0.038(2) Uani 1 1 d . . . . .
H11A H 0.192175 0.746778 0.992987 0.046 Uiso 1 1 calc R U . . .
C12A C 0.1789(7) 0.6292(6) 0.9139(4) 0.037(2) Uani 1 1 d . . . . .
C12 C 0.1377(7) 0.2208(5) 0.4526(4) 0.034(2) Uani 1 1 d . . . . .
C7A C 0.5251(6) 0.5694(6) 0.9314(4) 0.0321(19) Uani 1 1 d . . . . .
C13A C 0.2449(7) 0.5822(6) 0.8811(4) 0.031(2) Uani 1 1 d . . . . .
C18 C 0.4433(6) 0.7322(5) 0.7580(4) 0.0281(18) Uani 1 1 d . . . . .
C10A C 0.3466(7) 0.7554(6) 0.9880(4) 0.035(2) Uani 1 1 d . . . . .
C1A C 0.3961(6) 0.4896(5) 0.8167(4) 0.0319(19) Uani 1 1 d . . . . .
C32 C 0.3576(7) 0.7818(5) 0.7452(4) 0.032(2) Uani 1 1 d . . . . .
C16 C 0.6319(6) 0.7375(6) 0.8109(4) 0.033(2) Uani 1 1 d . . . . .
C18A C 0.4034(6) 0.2214(5) 0.6956(4) 0.0307(19) Uani 1 1 d . . . . .
C9A C 0.4088(7) 0.7042(5) 0.9532(4) 0.0338(19) Uani 1 1 d . . . . .
H9A H 0.485590 0.729987 0.962631 0.041 Uiso 1 1 calc R U . . .
C32A C 0.3083(7) 0.1358(5) 0.6788(4) 0.0323(19) Uani 1 1 d . . . . .
C19 C 0.4210(7) 0.6418(5) 0.7181(4) 0.0307(19) Uani 1 1 d . . . . .
C14 C 0.5060(6) 0.6047(5) 0.7168(4) 0.0306(19) Uani 1 1 d . . . . .
C6 C 0.5632(7) 0.3859(6) 0.5035(4) 0.0327(19) Uani 1 1 d . . . . .
H6 H 0.528152 0.329925 0.463539 0.039 Uiso 1 1 calc R U . . .
C5A C 0.6746(6) 0.6071(5) 1.0411(4) 0.0339(19) Uani 1 1 d . . . . .
H5A H 0.713494 0.640936 1.093774 0.041 Uiso 1 1 calc R U . . .
C17A C 0.5035(7) 0.2205(6) 0.6813(4) 0.034(2) Uani 1 1 d . . . . .
H17A H 0.510702 0.164090 0.655396 0.041 Uiso 1 1 calc R U . . .
C1 C 0.3897(6) 0.4513(5) 0.6306(4) 0.0294(19) Uani 1 1 d . . . . .
C14A C 0.4879(7) 0.3794(6) 0.7631(4) 0.0319(19) Uani 1 1 d . . . . .
C35 C 0.2571(7) 0.7417(6) 0.7711(5) 0.042(2) Uani 1 1 d . . . . .
H35A H 0.225695 0.677404 0.741980 0.063 Uiso 1 1 calc R U . . .
H35B H 0.203135 0.772740 0.760319 0.063 Uiso 1 1 calc R U . . .
H35C H 0.277301 0.748966 0.827689 0.063 Uiso 1 1 calc R U . . .
C24A C 0.0534(7) 0.5924(6) 0.8900(4) 0.039(2) Uani 1 1 d . . . . .
C17 C 0.5503(7) 0.7783(6) 0.8046(4) 0.036(2) Uani 1 1 d . . . . .
H17 H 0.567548 0.840145 0.833129 0.043 Uiso 1 1 calc R U . . .
C4 C 0.7167(7) 0.5215(6) 0.5618(4) 0.038(2) Uani 1 1 d . . . . .
H4 H 0.787302 0.556048 0.561425 0.046 Uiso 1 1 calc R U . . .
C15A C 0.5872(6) 0.3781(6) 0.7464(4) 0.0318(19) Uani 1 1 d . . . . .
H15A H 0.648431 0.431208 0.764498 0.038 Uiso 1 1 calc R U . . .
C7 C 0.5110(7) 0.4182(5) 0.5605(4) 0.0326(19) Uani 1 1 d . . . . .
C28A C 0.7044(6) 0.2906(6) 0.6842(4) 0.0312(19) Uani 1 1 d . . . . .
C10 C 0.2857(7) 0.1545(6) 0.4369(4) 0.038(2) Uani 1 1 d . . . . .
C9 C 0.3599(7) 0.2300(5) 0.4917(4) 0.0326(19) Uani 1 1 d . . . . .
H9 H 0.434224 0.232181 0.506410 0.039 Uiso 1 1 calc R U . . .
C6A C 0.5798(6) 0.6210(5) 1.0095(4) 0.0326(19) Uani 1 1 d . . . . .
H6A H 0.551999 0.663572 1.039042 0.039 Uiso 1 1 calc R U . . .
C15 C 0.6067(6) 0.6480(6) 0.7650(4) 0.0318(19) Uani 1 1 d . . . . .
H15 H 0.660466 0.617788 0.767708 0.038 Uiso 1 1 calc R U . . .
C5 C 0.6651(7) 0.4368(6) 0.5071(4) 0.038(2) Uani 1 1 d . . . . .
H5 H 0.702930 0.413828 0.470704 0.045 Uiso 1 1 calc R U . . .
C33 C 0.3269(7) 0.7756(6) 0.6577(4) 0.041(2) Uani 1 1 d . . . . .
H33A H 0.393527 0.793911 0.639839 0.061 Uiso 1 1 calc R U . . .
H33B H 0.282940 0.815540 0.650242 0.061 Uiso 1 1 calc R U . . .
H33C H 0.284408 0.713295 0.626986 0.061 Uiso 1 1 calc R U . . .
C3A C 0.6621(6) 0.4921(6) 0.9220(4) 0.035(2) Uani 1 1 d . . . . .
H3A H 0.689239 0.448572 0.893002 0.042 Uiso 1 1 calc R U . . .
C16A C 0.5951(7) 0.2969(6) 0.7023(4) 0.035(2) Uani 1 1 d . . . . .
C29A C 0.7846(7) 0.3807(6) 0.6962(5) 0.040(2) Uani 1 1 d . . . . .
H29A H 0.752169 0.412484 0.663246 0.061 Uiso 1 1 calc R U . . .
H29B H 0.850950 0.372481 0.681506 0.061 Uiso 1 1 calc R U . . .
H29C H 0.803237 0.416229 0.751754 0.061 Uiso 1 1 calc R U . . .
C20 C 0.3169(7) 0.0731(6) 0.3960(4) 0.037(2) Uani 1 1 d . . . . .
C24 C 0.0174(7) 0.2153(6) 0.4294(4) 0.039(2) Uani 1 1 d . . . . .
C26 C 0.0044(7) 0.3000(6) 0.4083(5) 0.047(2) Uani 1 1 d . . . . .
H26A H 0.042861 0.353400 0.453608 0.070 Uiso 1 1 calc R U . . .
H26B H -0.073398 0.294797 0.394372 0.070 Uiso 1 1 calc R U . . .
H26C H 0.035427 0.305694 0.363325 0.070 Uiso 1 1 calc R U . . .
C25A C 0.0138(7) 0.4960(6) 0.8945(4) 0.044(2) Uani 1 1 d . . . . .
H25A H 0.032385 0.455242 0.852959 0.067 Uiso 1 1 calc R U . . .
H25B H -0.065708 0.477490 0.887460 0.067 Uiso 1 1 calc R U . . .
H25C H 0.049189 0.493407 0.946135 0.067 Uiso 1 1 calc R U . . .
C31A C 0.6854(7) 0.2337(6) 0.5979(4) 0.039(2) Uani 1 1 d . . . . .
H31A H 0.632552 0.174298 0.588237 0.058 Uiso 1 1 calc R U . . .
H31B H 0.754780 0.226367 0.588560 0.058 Uiso 1 1 calc R U . . .
H31C H 0.656931 0.264469 0.562096 0.058 Uiso 1 1 calc R U . . .
C33A C 0.2047(7) 0.1331(6) 0.6205(4) 0.039(2) Uani 1 1 d . . . . .
H33D H 0.176267 0.180984 0.644598 0.059 Uiso 1 1 calc R U . . .
H33E H 0.149003 0.074374 0.607939 0.059 Uiso 1 1 calc R U . . .
H33F H 0.223191 0.142247 0.572035 0.059 Uiso 1 1 calc R U . . .
C4A C 0.7164(7) 0.5444(6) 0.9979(4) 0.040(2) Uani 1 1 d . . . . .
H4A H 0.783675 0.537906 1.021649 0.048 Uiso 1 1 calc R U . . .
C11 C 0.1764(7) 0.1533(6) 0.4166(4) 0.039(2) Uani 1 1 d . . . . .
H11 H 0.126212 0.103257 0.375582 0.047 Uiso 1 1 calc R U . . .
C34 C 0.4038(7) 0.8819(6) 0.7904(5) 0.043(2) Uani 1 1 d . . . . .
H34A H 0.421353 0.889328 0.847087 0.064 Uiso 1 1 calc R U . . .
H34B H 0.349424 0.911990 0.777769 0.064 Uiso 1 1 calc R U . . .
H34C H 0.470236 0.908693 0.775259 0.064 Uiso 1 1 calc R U . . .
C3 C 0.6628(7) 0.5553(6) 0.6178(4) 0.035(2) Uani 1 1 d . . . . .
H3 H 0.695900 0.612815 0.655888 0.042 Uiso 1 1 calc R U . . .
C27A C 0.0120(7) 0.5957(7) 0.8056(4) 0.046(2) Uani 1 1 d . . . . .
H27A H 0.035958 0.658235 0.804124 0.069 Uiso 1 1 calc R U . . .
H27B H -0.068009 0.572510 0.789909 0.069 Uiso 1 1 calc R U . . .
H27C H 0.041909 0.558615 0.769172 0.069 Uiso 1 1 calc R U . . .
C20A C 0.4026(8) 0.8488(6) 1.0461(4) 0.042(2) Uani 1 1 d . . . . .
C30A C 0.7557(7) 0.2440(6) 0.7383(4) 0.042(2) Uani 1 1 d . . . . .
H30A H 0.771318 0.280378 0.793369 0.063 Uiso 1 1 calc R U . . .
H30B H 0.823814 0.237511 0.725794 0.063 Uiso 1 1 calc R U . . .
H30C H 0.704728 0.184250 0.730575 0.063 Uiso 1 1 calc R U . . .
C21 C 0.4336(7) 0.0774(6) 0.4346(5) 0.044(2) Uani 1 1 d . . . . .
H21A H 0.485967 0.131216 0.430869 0.066 Uiso 1 1 calc R U . . .
H21B H 0.449384 0.023411 0.407334 0.066 Uiso 1 1 calc R U . . .
H21C H 0.439677 0.080491 0.490166 0.066 Uiso 1 1 calc R U . . .
C25 C -0.0465(7) 0.1334(6) 0.3588(5) 0.050(3) Uani 1 1 d . . . . .
H25D H -0.016667 0.138478 0.313245 0.075 Uiso 1 1 calc R U . . .
H25E H -0.123615 0.130730 0.346385 0.075 Uiso 1 1 calc R U . . .
H25F H -0.040419 0.078473 0.371290 0.075 Uiso 1 1 calc R U . . .
C23A C 0.3439(9) 0.9146(7) 1.0249(5) 0.060(3) Uani 1 1 d . . . . .
H23A H 0.339803 0.912297 0.969649 0.089 Uiso 1 1 calc R U . . .
H23B H 0.384677 0.976016 1.058847 0.089 Uiso 1 1 calc R U . . .
H23C H 0.269894 0.897693 1.032703 0.089 Uiso 1 1 calc R U . . .
C34A C 0.3388(7) 0.0508(6) 0.6430(5) 0.046(2) Uani 1 1 d . . . . .
H34D H 0.356419 0.053036 0.592698 0.069 Uiso 1 1 calc R U . . .
H34E H 0.276992 -0.003114 0.634144 0.069 Uiso 1 1 calc R U . . .
H34F H 0.402502 0.048622 0.679410 0.069 Uiso 1 1 calc R U . . .
C27 C -0.0346(7) 0.2049(7) 0.4991(5) 0.056(3) Uani 1 1 d . . . . .
H27D H -0.026232 0.151048 0.512713 0.084 Uiso 1 1 calc R U . . .
H27E H -0.112541 0.198864 0.483722 0.084 Uiso 1 1 calc R U . . .
H27F H 0.002026 0.258275 0.544801 0.084 Uiso 1 1 calc R U . . .
C35A C 0.2785(8) 0.1284(7) 0.7557(5) 0.051(3) Uani 1 1 d . . . . .
H35D H 0.339385 0.120271 0.790460 0.077 Uiso 1 1 calc R U . . .
H35E H 0.213070 0.076578 0.744315 0.077 Uiso 1 1 calc R U . . .
H35F H 0.264080 0.183664 0.781697 0.077 Uiso 1 1 calc R U . . .
C22A C 0.5215(8) 0.8838(6) 1.0464(5) 0.055(3) Uani 1 1 d . . . . .
H22A H 0.562514 0.849376 1.070233 0.083 Uiso 1 1 calc R U . . .
H22B H 0.551152 0.947700 1.077119 0.083 Uiso 1 1 calc R U . . .
H22C H 0.528149 0.877082 0.992196 0.083 Uiso 1 1 calc R U . . .
C22 C 0.2367(8) -0.0142(6) 0.4022(5) 0.057(3) Uani 1 1 d . . . . .
H22D H 0.243887 -0.011320 0.457823 0.085 Uiso 1 1 calc R U . . .
H22E H 0.254540 -0.067074 0.374791 0.085 Uiso 1 1 calc R U . . .
H22F H 0.161484 -0.018896 0.377919 0.085 Uiso 1 1 calc R U . . .
C26A C 0.0032(8) 0.6482(7) 0.9458(5) 0.054(3) Uani 1 1 d . . . . .
H26D H 0.033428 0.650274 1.000164 0.081 Uiso 1 1 calc R U . . .
H26E H -0.076299 0.620329 0.931692 0.081 Uiso 1 1 calc R U . . .
H26F H 0.020435 0.709610 0.941386 0.081 Uiso 1 1 calc R U . . .
C28 C 0.7497(8) 0.7907(6) 0.8620(5) 0.049(3) Uani 1 1 d . . . . .
C23 C 0.3077(9) 0.0669(7) 0.3093(4) 0.058(3) Uani 1 1 d . . . . .
H23D H 0.235511 0.069213 0.285427 0.087 Uiso 1 1 calc R U . . .
H23E H 0.317309 0.010021 0.281785 0.087 Uiso 1 1 calc R U . . .
H23F H 0.364482 0.117613 0.304959 0.087 Uiso 1 1 calc R U . . .
C21A C 0.3944(9) 0.8408(7) 1.1273(5) 0.067(3) Uani 1 1 d . . . . .
H21D H 0.317727 0.826401 1.129668 0.100 Uiso 1 1 calc R U . . .
H21E H 0.437081 0.898114 1.167367 0.100 Uiso 1 1 calc R U . . .
H21F H 0.423286 0.792747 1.137301 0.100 Uiso 1 1 calc R U . . .
C31 C 0.7711(8) 0.8912(6) 0.8946(6) 0.060(3) Uani 1 1 d . . . . .
H31D H 0.756825 0.916581 0.850984 0.090 Uiso 1 1 calc R U . . .
H31E H 0.847435 0.919781 0.924705 0.090 Uiso 1 1 calc R U . . .
H31F H 0.722728 0.902209 0.929163 0.090 Uiso 1 1 calc R U . . .
C29 C 0.7716(8) 0.7505(7) 0.9288(5) 0.061(3) Uani 1 1 d . . . . .
H29D H 0.723431 0.761374 0.963598 0.091 Uiso 1 1 calc R U . . .
H29E H 0.848042 0.778795 0.958924 0.091 Uiso 1 1 calc R U . . .
H29F H 0.757494 0.685431 0.907243 0.091 Uiso 1 1 calc R U . . .
C30 C 0.8328(8) 0.7794(7) 0.8116(6) 0.070(3) Uani 1 1 d . . . . .
H30D H 0.837114 0.717739 0.801342 0.105 Uiso 1 1 calc R U . . .
H30E H 0.904998 0.822358 0.840104 0.105 Uiso 1 1 calc R U . . .
H30F H 0.808856 0.790812 0.761433 0.105 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
Mo1A Mo1 Cl1 104.55(6) . . ?
O2 Mo1 Mo1A 109.54(14) . . ?
O2 Mo1 Cl1 93.57(14) . . ?
O2 Mo1 O1 140.4(2) . . ?
O2 Mo1 C1 80.3(3) . . ?
O1 Mo1 Mo1A 106.62(16) . . ?
O1 Mo1 Cl1 92.58(14) . . ?
O1 Mo1 C1 80.2(2) . . ?
C1 Mo1 Mo1A 96.3(2) . . ?
C1 Mo1 Cl1 159.1(2) . . ?
Mo1 Mo1A Cl1A 104.35(6) . . ?
O2A Mo1A Mo1 110.84(15) . . ?
O2A Mo1A Cl1A 93.12(17) . . ?
O2A Mo1A C1A 79.3(2) . . ?
O1A Mo1A Mo1 104.52(15) . . ?
O1A Mo1A Cl1A 93.42(18) . . ?
O1A Mo1A O2A 141.10(19) . . ?
O1A Mo1A C1A 81.1(2) . . ?
C1A Mo1A Mo1 96.7(2) . . ?
C1A Mo1A Cl1A 159.0(2) . . ?
C19A O2A Mo1A 137.8(5) . . ?
C13A O1A Mo1A 141.9(5) . . ?
C19 O2 Mo1 138.8(4) . . ?
C13 O1 Mo1 142.9(5) . . ?
C1 N1 C8 124.9(7) . . ?
C1 N1 C7 110.4(7) . . ?
C7 N1 C8 124.5(6) . . ?
C2 N2 C14 122.6(7) . . ?
C1 N2 C2 111.0(6) . . ?
C1 N2 C14 125.8(6) . . ?
C2A N2A C14A 124.0(5) . . ?
C1A N2A C2A 111.4(5) . . ?
C1A N2A C14A 124.3(6) . . ?
C7A N1A C8A 122.9(6) . . ?
C1A N1A C8A 126.5(6) . . ?
C1A N1A C7A 110.5(5) . . ?
C13A C8A N1A 119.0(7) . . ?
C9A C8A N1A 119.2(7) . . ?
C9A C8A C13A 121.7(6) . . ?
C13 C8 N1 120.6(6) . . ?
C13 C8 C9 118.8(7) . . ?
C9 C8 N1 120.5(7) . . ?
O1 C13 C8 119.3(7) . . ?
O1 C13 C12 119.0(7) . . ?
C8 C13 C12 121.7(6) . . ?
O2A C19A C18A 121.5(7) . . ?
O2A C19A C14A 119.7(6) . . ?
C14A C19A C18A 118.8(7) . . ?
N2A C2A C3A 131.3(6) . . ?
C7A C2A N2A 106.1(6) . . ?
C7A C2A C3A 122.1(7) . . ?
C7 C2 N2 106.6(7) . . ?
C3 C2 N2 130.7(7) . . ?
C3 C2 C7 122.5(7) . . ?
C12A C11A H11A 117.4 . . ?
C10A C11A H11A 117.4 . . ?
C10A C11A C12A 125.3(7) . . ?
C11A C12A C24A 121.7(6) . . ?
C13A C12A C11A 115.5(8) . . ?
C13A C12A C24A 122.7(7) . . ?
C13 C12 C24 122.6(6) . . ?
C11 C12 C13 115.6(7) . . ?
C11 C12 C24 121.8(7) . . ?
N1A C7A C6A 132.2(6) . . ?
C2A C7A N1A 106.5(6) . . ?
C2A C7A C6A 121.0(6) . . ?
O1A C13A C8A 120.2(6) . . ?
O1A C13A C12A 119.4(7) . . ?
C8A C13A C12A 120.4(7) . . ?
C19 C18 C32 121.3(7) . . ?
C19 C18 C17 116.8(6) . . ?
C17 C18 C32 121.6(7) . . ?
C11A C10A C9A 116.4(7) . . ?
C11A C10A C20A 123.0(7) . . ?
C9A C10A C20A 120.6(8) . . ?
N2A C1A Mo1A 125.0(5) . . ?
N2A C1A N1A 105.3(6) . . ?
N1A C1A Mo1A 125.0(5) . . ?
C35 C32 C18 111.2(7) . . ?
C35 C32 C33 110.3(7) . . ?
C35 C32 C34 108.4(6) . . ?
C33 C32 C18 108.6(6) . . ?
C34 C32 C18 111.7(6) . . ?
C34 C32 C33 106.5(7) . . ?
C17 C16 C15 117.7(7) . . ?
C17 C16 C28 121.6(7) . . ?
C15 C16 C28 120.5(6) . . ?
C19A C18A C32A 120.3(7) . . ?
C17A C18A C19A 116.5(8) . . ?
C17A C18A C32A 122.9(7) . . ?
C8A C9A C10A 119.8(8) . . ?
C8A C9A H9A 120.1 . . ?
C10A C9A H9A 120.1 . . ?
C18A C32A C33A 113.1(6) . . ?
C18A C32A C34A 111.3(7) . . ?
C18A C32A C35A 109.5(6) . . ?
C34A C32A C33A 107.0(6) . . ?
C35A C32A C33A 108.1(7) . . ?
C35A C32A C34A 107.8(7) . . ?
O2 C19 C18 120.8(6) . . ?
O2 C19 C14 119.6(7) . . ?
C18 C19 C14 119.7(7) . . ?
C19 C14 N2 118.1(6) . . ?
C15 C14 N2 119.8(6) . . ?
C15 C14 C19 122.1(7) . . ?
C7 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?
C5 C6 C7 117.9(8) . . ?
C6A C5A H5A 119.0 . . ?
C6A C5A C4A 122.0(7) . . ?
C4A C5A H5A 119.0 . . ?
C18A C17A H17A 117.8 . . ?
C18A C17A C16A 124.3(7) . . ?
C16A C17A H17A 117.8 . . ?
N1 C1 Mo1 126.2(5) . . ?
N2 C1 Mo1 125.2(5) . . ?
N2 C1 N1 105.2(6) . . ?
C19A C14A N2A 117.8(7) . . ?
C19A C14A C15A 123.3(7) . . ?
C15A C14A N2A 118.7(7) . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C12A C24A C27A 109.0(7) . . ?
C25A C24A C12A 110.9(6) . . ?
C25A C24A C27A 110.5(7) . . ?
C25A C24A C26A 106.1(7) . . ?
C26A C24A C12A 111.4(7) . . ?
C26A C24A C27A 108.9(6) . . ?
C18 C17 H17 118.6 . . ?
C16 C17 C18 122.9(7) . . ?
C16 C17 H17 118.6 . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.2(9) . . ?
C3 C4 H4 120.4 . . ?
C14A C15A H15A 120.8 . . ?
C14A C15A C16A 118.5(8) . . ?
C16A C15A H15A 120.8 . . ?
N1 C7 C6 133.2(8) . . ?
C2 C7 N1 106.7(6) . . ?
C2 C7 C6 119.8(8) . . ?
C16A C28A C31A 110.5(6) . . ?
C29A C28A C16A 113.0(6) . . ?
C29A C28A C31A 107.8(7) . . ?
C29A C28A C30A 108.3(6) . . ?
C30A C28A C16A 108.9(6) . . ?
C30A C28A C31A 108.2(6) . . ?
C9 C10 C20 123.1(7) . . ?
C9 C10 C11 118.1(7) . . ?
C11 C10 C20 118.8(7) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(7) . . ?
C10 C9 H9 119.5 . . ?
C7A C6A H6A 121.5 . . ?
C5A C6A C7A 117.0(7) . . ?
C5A C6A H6A 121.5 . . ?
C16 C15 H15 120.1 . . ?
C14 C15 C16 119.8(6) . . ?
C14 C15 H15 120.1 . . ?
C6 C5 C4 122.8(7) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C2A C3A H3A 121.8 . . ?
C4A C3A C2A 116.5(7) . . ?
C4A C3A H3A 121.8 . . ?
C17A C16A C28A 121.4(7) . . ?
C15A C16A C17A 117.6(7) . . ?
C15A C16A C28A 120.8(8) . . ?
C28A C29A H29A 109.5 . . ?
C28A C29A H29B 109.5 . . ?
C28A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C10 C20 C21 112.3(7) . . ?
C10 C20 C22 108.7(7) . . ?
C21 C20 C22 107.6(7) . . ?
C23 C20 C10 109.9(6) . . ?
C23 C20 C21 109.1(7) . . ?
C23 C20 C22 109.2(7) . . ?
C12 C24 C26 111.4(8) . . ?
C12 C24 C27 109.1(6) . . ?
C26 C24 C27 109.4(7) . . ?
C25 C24 C12 111.4(6) . . ?
C25 C24 C26 108.1(6) . . ?
C25 C24 C27 107.3(8) . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C28A C31A H31A 109.5 . . ?
C28A C31A H31B 109.5 . . ?
C28A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C5A C4A H4A 119.3 . . ?
C3A C4A C5A 121.5(7) . . ?
C3A C4A H4A 119.3 . . ?
C12 C11 C10 123.8(8) . . ?
C12 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C2 C3 C4 117.6(8) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 H3 121.2 . . ?
C24A C27A H27A 109.5 . . ?
C24A C27A H27B 109.5 . . ?
C24A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C10A C20A C23A 109.6(7) . . ?
C10A C20A C21A 106.9(8) . . ?
C22A C20A C10A 112.0(6) . . ?
C22A C20A C23A 109.0(8) . . ?
C22A C20A C21A 109.2(7) . . ?
C21A C20A C23A 110.2(7) . . ?
C28A C30A H30A 109.5 . . ?
C28A C30A H30B 109.5 . . ?
C28A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C25 H25D 109.5 . . ?
C24 C25 H25E 109.5 . . ?
C24 C25 H25F 109.5 . . ?
H25D C25 H25E 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 109.5 . . ?
C20A C23A H23A 109.5 . . ?
C20A C23A H23B 109.5 . . ?
C20A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C32A C34A H34D 109.5 . . ?
C32A C34A H34E 109.5 . . ?
C32A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C24 C27 H27D 109.5 . . ?
C24 C27 H27E 109.5 . . ?
C24 C27 H27F 109.5 . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
C32A C35A H35D 109.5 . . ?
C32A C35A H35E 109.5 . . ?
C32A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C20A C22A H22A 109.5 . . ?
C20A C22A H22B 109.5 . . ?
C20A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C20 C22 H22D 109.5 . . ?
C20 C22 H22E 109.5 . . ?
C20 C22 H22F 109.5 . . ?
H22D C22 H22E 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
C24A C26A H26D 109.5 . . ?
C24A C26A H26E 109.5 . . ?
C24A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C31 C28 C16 114.6(6) . . ?
C31 C28 C29 110.0(7) . . ?
C31 C28 C30 106.1(9) . . ?
C29 C28 C16 107.8(8) . . ?
C29 C28 C30 108.6(7) . . ?
C30 C28 C16 109.6(7) . . ?
C20 C23 H23D 109.5 . . ?
C20 C23 H23E 109.5 . . ?
C20 C23 H23F 109.5 . . ?
H23D C23 H23E 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C28 C31 H31D 109.5 . . ?
C28 C31 H31E 109.5 . . ?
C28 C31 H31F 109.5 . . ?
H31D C31 H31E 109.5 . . ?
H31D C31 H31F 109.5 . . ?
H31E C31 H31F 109.5 . . ?
C28 C29 H29D 109.5 . . ?
C28 C29 H29E 109.5 . . ?
C28 C29 H29F 109.5 . . ?
H29D C29 H29E 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
C28 C30 H30D 109.5 . . ?
C28 C30 H30E 109.5 . . ?
C28 C30 H30F 109.5 . . ?
H30D C30 H30E 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 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
Mo1 Mo1A 2.2726(10) . ?
Mo1 Cl1 2.3399(19) . ?
Mo1 O2 1.918(5) . ?
Mo1 O1 1.921(5) . ?
Mo1 C1 2.177(7) . ?
Mo1A Cl1A 2.346(2) . ?
Mo1A O2A 1.930(4) . ?
Mo1A O1A 1.926(4) . ?
Mo1A C1A 2.184(8) . ?
O2A C19A 1.340(8) . ?
O1A C13A 1.362(9) . ?
O2 C19 1.364(9) . ?
O1 C13 1.341(8) . ?
N1 C8 1.419(10) . ?
N1 C1 1.388(8) . ?
N1 C7 1.390(10) . ?
N2 C2 1.395(9) . ?
N2 C14 1.443(9) . ?
N2 C1 1.360(10) . ?
N2A C2A 1.396(9) . ?
N2A C1A 1.359(8) . ?
N2A C14A 1.451(9) . ?
N1A C8A 1.441(8) . ?
N1A C7A 1.405(9) . ?
N1A C1A 1.365(8) . ?
C8A C13A 1.389(11) . ?
C8A C9A 1.366(11) . ?
C8 C13 1.391(10) . ?
C8 C9 1.396(9) . ?
C13 C12 1.420(11) . ?
C19A C18A 1.421(10) . ?
C19A C14A 1.369(11) . ?
C2A C7A 1.379(9) . ?
C2A C3A 1.400(9) . ?
C2 C7 1.385(11) . ?
C2 C3 1.367(12) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.402(11) . ?
C11A C10A 1.383(12) . ?
C12A C13A 1.400(10) . ?
C12A C24A 1.537(12) . ?
C12 C24 1.529(10) . ?
C12 C11 1.381(9) . ?
C7A C6A 1.406(10) . ?
C18 C32 1.547(9) . ?
C18 C19 1.387(10) . ?
C18 C17 1.406(11) . ?
C10A C9A 1.414(10) . ?
C10A C20A 1.519(11) . ?
C32 C35 1.510(12) . ?
C32 C33 1.532(10) . ?
C32 C34 1.523(11) . ?
C16 C17 1.389(9) . ?
C16 C15 1.398(10) . ?
C16 C28 1.552(12) . ?
C18A C32A 1.525(12) . ?
C18A C17A 1.380(10) . ?
C9A H9A 0.9500 . ?
C32A C33A 1.547(9) . ?
C32A C34A 1.543(9) . ?
C32A C35A 1.528(11) . ?
C19 C14 1.388(9) . ?
C14 C15 1.348(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.400(10) . ?
C6 C5 1.354(12) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.365(9) . ?
C5A C4A 1.405(10) . ?
C17A H17A 0.9500 . ?
C17A C16A 1.397(12) . ?
C14A C15A 1.386(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C24A C25A 1.529(12) . ?
C24A C27A 1.542(10) . ?
C24A C26A 1.532(10) . ?
C17 H17 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.392(11) . ?
C4 C3 1.411(10) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.394(10) . ?
C28A C16A 1.541(10) . ?
C28A C29A 1.495(12) . ?
C28A C31A 1.547(10) . ?
C28A C30A 1.529(10) . ?
C10 C9 1.372(11) . ?
C10 C20 1.529(10) . ?
C10 C11 1.404(11) . ?
C9 H9 0.9500 . ?
C6A H6A 0.9500 . ?
C15 H15 0.9500 . ?
C5 H5 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.376(10) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C20 C21 1.538(10) . ?
C20 C22 1.561(14) . ?
C20 C23 1.525(11) . ?
C24 C26 1.538(12) . ?
C24 C25 1.522(10) . ?
C24 C27 1.552(12) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C4A H4A 0.9500 . ?
C11 H11 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C3 H3 0.9500 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C20A C23A 1.534(10) . ?
C20A C22A 1.510(13) . ?
C20A C21A 1.520(12) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C25 H25D 0.9800 . ?
C25 H25E 0.9800 . ?
C25 H25F 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C22 H22D 0.9800 . ?
C22 H22E 0.9800 . ?
C22 H22F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C28 C31 1.513(12) . ?
C28 C29 1.515(12) . ?
C28 C30 1.550(13) . ?
C23 H23D 0.9800 . ?
C23 H23E 0.9800 . ?
C23 H23F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C31 H31D 0.9800 . ?
C31 H31E 0.9800 . ?
C31 H31F 0.9800 . ?
C29 H29D 0.9800 . ?
C29 H29E 0.9800 . ?
C29 H29F 0.9800 . ?
C30 H30D 0.9800 . ?
C30 H30E 0.9800 . ?
C30 H30F 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
Mo1 O2 C19 C18 -155.7(5) . . . . ?
Mo1 O2 C19 C14 25.3(10) . . . . ?
Mo1 O1 C13 C8 -15.3(12) . . . . ?
Mo1 O1 C13 C12 166.6(6) . . . . ?
Mo1A O2A C19A C18A -150.3(5) . . . . ?
Mo1A O2A C19A C14A 31.3(10) . . . . ?
Mo1A O1A C13A C8A -14.3(12) . . . . ?
Mo1A O1A C13A C12A 168.0(6) . . . . ?
O2A C19A C18A C32A -12.4(9) . . . . ?
O2A C19A C18A C17A 172.7(6) . . . . ?
O2A C19A C14A N2A 15.5(9) . . . . ?
O2A C19A C14A C15A -170.1(6) . . . . ?
O2 C19 C14 N2 15.7(10) . . . . ?
O2 C19 C14 C15 -168.0(7) . . . . ?
O1 C13 C12 C24 4.8(12) . . . . ?
O1 C13 C12 C11 -176.0(7) . . . . ?
N1 C8 C13 O1 -11.9(11) . . . . ?
N1 C8 C13 C12 166.1(7) . . . . ?
N1 C8 C9 C10 -169.2(7) . . . . ?
N2 C2 C7 N1 -0.3(8) . . . . ?
N2 C2 C7 C6 174.1(6) . . . . ?
N2 C2 C3 C4 -174.9(7) . . . . ?
N2 C14 C15 C16 167.8(7) . . . . ?
N2A C2A C7A N1A -3.0(9) . . . . ?
N2A C2A C7A C6A 171.2(8) . . . . ?
N2A C2A C3A C4A -170.6(8) . . . . ?
N2A C14A C15A C16A 169.2(6) . . . . ?
N1A C8A C13A O1A -10.3(10) . . . . ?
N1A C8A C13A C12A 167.5(7) . . . . ?
N1A C8A C9A C10A -167.9(6) . . . . ?
N1A C7A C6A C5A 173.9(9) . . . . ?
C8A N1A C7A C2A -177.8(7) . . . . ?
C8A N1A C7A C6A 8.9(14) . . . . ?
C8A N1A C1A Mo1A -25.2(11) . . . . ?
C8A N1A C1A N2A 178.2(7) . . . . ?
C8 N1 C1 Mo1 -19.6(10) . . . . ?
C8 N1 C1 N2 -179.3(6) . . . . ?
C8 N1 C7 C2 177.9(6) . . . . ?
C8 N1 C7 C6 4.6(12) . . . . ?
C8 C13 C12 C24 -173.2(7) . . . . ?
C8 C13 C12 C11 6.0(11) . . . . ?
C13 C8 C9 C10 7.8(12) . . . . ?
C13 C12 C24 C26 52.8(10) . . . . ?
C13 C12 C24 C25 173.6(8) . . . . ?
C13 C12 C24 C27 -68.1(10) . . . . ?
C13 C12 C11 C10 2.1(12) . . . . ?
C19A C18A C32A C33A 63.9(8) . . . . ?
C19A C18A C32A C34A -175.7(6) . . . . ?
C19A C18A C32A C35A -56.6(8) . . . . ?
C19A C18A C17A C16A 0.6(10) . . . . ?
C19A C14A C15A C16A -5.1(11) . . . . ?
C2A N2A C1A Mo1A -154.0(6) . . . . ?
C2A N2A C1A N1A 2.5(9) . . . . ?
C2A N2A C14A C19A 134.8(7) . . . . ?
C2A N2A C14A C15A -39.8(10) . . . . ?
C2A C7A C6A C5A 1.5(12) . . . . ?
C2A C3A C4A C5A 1.5(13) . . . . ?
C2 N2 C14 C19 137.0(7) . . . . ?
C2 N2 C14 C15 -39.4(10) . . . . ?
C2 N2 C1 Mo1 -155.8(5) . . . . ?
C2 N2 C1 N1 4.2(8) . . . . ?
C11A C12A C13A O1A -178.2(7) . . . . ?
C11A C12A C13A C8A 4.0(11) . . . . ?
C11A C12A C24A C25A -131.8(8) . . . . ?
C11A C12A C24A C27A 106.3(8) . . . . ?
C11A C12A C24A C26A -13.8(11) . . . . ?
C11A C10A C9A C8A -3.2(11) . . . . ?
C11A C10A C20A C23A -48.9(11) . . . . ?
C11A C10A C20A C22A -170.0(8) . . . . ?
C11A C10A C20A C21A 70.5(9) . . . . ?
C12A C11A C10A C9A -3.1(12) . . . . ?
C12A C11A C10A C20A 178.9(7) . . . . ?
C7A N1A C8A C13A -147.7(7) . . . . ?
C7A N1A C8A C9A 30.2(11) . . . . ?
C7A N1A C1A Mo1A 152.1(6) . . . . ?
C7A N1A C1A N2A -4.4(9) . . . . ?
C7A C2A C3A C4A 0.1(13) . . . . ?
C13A C8A C9A C10A 10.0(11) . . . . ?
C13A C12A C24A C25A 51.1(10) . . . . ?
C13A C12A C24A C27A -70.8(10) . . . . ?
C13A C12A C24A C26A 169.0(8) . . . . ?
C18 C19 C14 N2 -163.3(7) . . . . ?
C18 C19 C14 C15 13.0(12) . . . . ?
C10A C11A C12A C13A 2.7(12) . . . . ?
C10A C11A C12A C24A -174.6(7) . . . . ?
C1A N2A C2A C7A 0.4(9) . . . . ?
C1A N2A C2A C3A 172.2(9) . . . . ?
C1A N2A C14A C19A -37.9(10) . . . . ?
C1A N2A C14A C15A 147.4(7) . . . . ?
C1A N1A C8A C13A 29.3(11) . . . . ?
C1A N1A C8A C9A -152.7(8) . . . . ?
C1A N1A C7A C2A 4.7(9) . . . . ?
C1A N1A C7A C6A -168.6(9) . . . . ?
C32 C18 C19 O2 -13.6(11) . . . . ?
C32 C18 C19 C14 165.4(7) . . . . ?
C32 C18 C17 C16 -173.4(7) . . . . ?
C18A C19A C14A N2A -162.9(6) . . . . ?
C18A C19A C14A C15A 11.5(11) . . . . ?
C18A C17A C16A C15A 5.6(11) . . . . ?
C18A C17A C16A C28A -179.9(6) . . . . ?
C9A C8A C13A O1A 171.8(7) . . . . ?
C9A C8A C13A C12A -10.4(12) . . . . ?
C9A C10A C20A C23A 133.2(8) . . . . ?
C9A C10A C20A C22A 12.1(10) . . . . ?
C9A C10A C20A C21A -107.4(9) . . . . ?
C32A C18A C17A C16A -174.1(7) . . . . ?
C19 C18 C32 C35 63.2(9) . . . . ?
C19 C18 C32 C33 -58.4(10) . . . . ?
C19 C18 C32 C34 -175.5(7) . . . . ?
C19 C18 C17 C16 0.8(11) . . . . ?
C19 C14 C15 C16 -8.4(12) . . . . ?
C14 N2 C2 C7 -174.5(6) . . . . ?
C14 N2 C2 C3 1.0(12) . . . . ?
C14 N2 C1 Mo1 16.0(10) . . . . ?
C14 N2 C1 N1 175.9(6) . . . . ?
C17A C18A C32A C33A -121.6(7) . . . . ?
C17A C18A C32A C34A -1.1(9) . . . . ?
C17A C18A C32A C35A 117.9(7) . . . . ?
C1 N1 C8 C13 27.6(11) . . . . ?
C1 N1 C8 C9 -155.5(7) . . . . ?
C1 N1 C7 C2 3.0(8) . . . . ?
C1 N1 C7 C6 -170.4(8) . . . . ?
C1 N2 C2 C7 -2.5(8) . . . . ?
C1 N2 C2 C3 173.1(8) . . . . ?
C1 N2 C14 C19 -33.9(10) . . . . ?
C1 N2 C14 C15 149.7(8) . . . . ?
C14A N2A C2A C7A -173.1(7) . . . . ?
C14A N2A C2A C3A -1.3(13) . . . . ?
C14A N2A C1A Mo1A 19.5(10) . . . . ?
C14A N2A C1A N1A 176.0(7) . . . . ?
C14A C19A C18A C32A 166.0(6) . . . . ?
C14A C19A C18A C17A -8.9(9) . . . . ?
C14A C15A C16A C17A -3.4(10) . . . . ?
C14A C15A C16A C28A -177.9(6) . . . . ?
C24A C12A C13A O1A -0.9(11) . . . . ?
C24A C12A C13A C8A -178.7(7) . . . . ?
C17 C18 C32 C35 -122.8(8) . . . . ?
C17 C18 C32 C33 115.6(8) . . . . ?
C17 C18 C32 C34 -1.6(10) . . . . ?
C17 C18 C19 O2 172.2(7) . . . . ?
C17 C18 C19 C14 -8.8(10) . . . . ?
C17 C16 C15 C14 0.1(11) . . . . ?
C17 C16 C28 C31 -7.7(12) . . . . ?
C17 C16 C28 C29 115.1(8) . . . . ?
C17 C16 C28 C30 -126.9(8) . . . . ?
C7 N1 C8 C13 -146.7(7) . . . . ?
C7 N1 C8 C9 30.2(11) . . . . ?
C7 N1 C1 Mo1 155.3(5) . . . . ?
C7 N1 C1 N2 -4.4(8) . . . . ?
C7 C2 C3 C4 0.0(11) . . . . ?
C7 C6 C5 C4 -3.8(11) . . . . ?
C9 C8 C13 O1 171.1(7) . . . . ?
C9 C8 C13 C12 -10.9(11) . . . . ?
C9 C10 C20 C21 11.3(12) . . . . ?
C9 C10 C20 C22 130.2(9) . . . . ?
C9 C10 C20 C23 -110.3(9) . . . . ?
C9 C10 C11 C12 -5.0(13) . . . . ?
C6A C5A C4A C3A -1.6(14) . . . . ?
C15 C16 C17 C18 3.6(12) . . . . ?
C15 C16 C28 C31 167.6(8) . . . . ?
C15 C16 C28 C29 -69.5(9) . . . . ?
C15 C16 C28 C30 48.5(11) . . . . ?
C5 C6 C7 N1 176.4(7) . . . . ?
C5 C6 C7 C2 3.7(11) . . . . ?
C5 C4 C3 C2 0.0(10) . . . . ?
C3A C2A C7A N1A -175.7(8) . . . . ?
C3A C2A C7A C6A -1.5(13) . . . . ?
C29A C28A C16A C17A 168.3(7) . . . . ?
C29A C28A C16A C15A -17.3(9) . . . . ?
C20 C10 C9 C8 178.6(7) . . . . ?
C20 C10 C11 C12 176.3(8) . . . . ?
C24 C12 C11 C10 -178.7(8) . . . . ?
C31A C28A C16A C17A 47.4(9) . . . . ?
C31A C28A C16A C15A -138.2(7) . . . . ?
C4A C5A C6A C7A 0.1(13) . . . . ?
C11 C12 C24 C26 -126.3(8) . . . . ?
C11 C12 C24 C25 -5.6(12) . . . . ?
C11 C12 C24 C27 112.8(9) . . . . ?
C11 C10 C9 C8 -0.1(12) . . . . ?
C11 C10 C20 C21 -170.0(7) . . . . ?
C11 C10 C20 C22 -51.1(9) . . . . ?
C11 C10 C20 C23 68.4(10) . . . . ?
C3 C2 C7 N1 -176.3(7) . . . . ?
C3 C2 C7 C6 -1.9(11) . . . . ?
C3 C4 C5 C6 2.0(11) . . . . ?
C20A C10A C9A C8A 174.8(7) . . . . ?
C30A C28A C16A C17A -71.3(9) . . . . ?
C30A C28A C16A C15A 103.1(8) . . . . ?
C28 C16 C17 C18 179.1(8) . . . . ?
C28 C16 C15 C14 -175.5(8) . . . . ?
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 0.000 0.000 432.3 50.7 '1.2 C4H10O'
2 0.000 0.000 0.500 20.8 0.0 ?
3 0.155 0.649 0.484 14.9 1.7 ?
4 0.845 0.351 0.516 14.9 1.7 ?
