# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_sh_084_fn_0m
_database_code_depnum_ccdc_archive 'CCDC 2383969'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2024-09-13 deposited with the CCDC.	2025-01-27 downloaded from the CCDC.
;
_audit_creation_date             2024-09-13
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H55 Mo N3 O5'
_chemical_formula_sum            'C37 H55 Mo N3 O5'
_chemical_formula_weight         717.78
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.8262(5)
_cell_length_b                   15.2730(7)
_cell_length_c                   20.7099(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3740.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    153.00
_cell_measurement_theta_max      25.337
_cell_measurement_theta_min      2.390
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.908
_exptl_absorpt_coefficient_mu    0.394
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0796 before and 0.0536 after correction.
The Ratio of minimum to maximum transmission is 0.8737.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26506
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.359
_diffrn_reflns_theta_min         2.376
_diffrn_ambient_temperature      153.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest, PhotonIII'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.84
_diffrn_source_power             0.042
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.787
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                6340
_reflns_number_total             6816
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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    ?
_refine_diff_density_max         4.741
_refine_diff_density_min         -1.892
_refine_diff_density_rms         0.166
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6816
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0812
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0830P)²+38.9802P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2106
_refine_ls_wR_factor_ref         0.2137
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.51(11)
 0.49(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C6(H6), C8(H8), C14(H14)
4.b Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C43(H43A,H43B,H43C), C42(H42A,H42B,H42C), C30(H30A,H30B,
 H30C), C44(H44A,H44B,H44C), C31(H31A,H31B,H31C), C24(H24A,H24B,H24C), C32(H32A,
 H32B,H32C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C22(H22A,H22B,H22C),
 C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C20(H20A,H20B,H20C), C019(H01A,H01B,
 H01C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Mo01 Mo 0.76513(7) 0.68081(6) 0.52443(5) 0.0147(3) Uani 1 1 d . . . . .
O40 O 0.8645(7) 0.6644(5) 0.5962(4) 0.0195(18) Uani 1 1 d . . . . .
O41 O 0.8389(7) 0.5735(6) 0.5030(4) 0.0199(19) Uani 1 1 d . . . . .
O1 O 0.7013(7) 0.7706(6) 0.5856(4) 0.023(2) Uani 1 1 d . . . . .
O2 O 0.6864(7) 0.6435(5) 0.4410(4) 0.0174(17) Uani 1 1 d . U . . .
O10 O 0.8179(7) 0.7642(5) 0.4792(5) 0.0199(17) Uani 1 1 d . . . . .
N1 N 0.5383(8) 0.5661(6) 0.5225(6) 0.022(2) Uani 1 1 d . . . . .
N2 N 0.4393(9) 0.5523(7) 0.5529(6) 0.030(3) Uani 1 1 d . . . . .
C2 C 0.5415(10) 0.6460(7) 0.6091(6) 0.014(2) Uani 1 1 d . . . . .
C40 C 0.9608(11) 0.6077(8) 0.5875(6) 0.021(3) Uani 1 1 d . . . . .
C11 C 0.5686(11) 0.5229(7) 0.4644(6) 0.020(3) Uani 1 1 d . . . . .
N3 N 0.4410(9) 0.6024(8) 0.6060(7) 0.034(3) Uani 1 1 d . . . . .
C1 C 0.6038(10) 0.6255(7) 0.5560(6) 0.018(3) Uani 1 1 d . . . . .
C16 C 0.6482(10) 0.5651(8) 0.4245(6) 0.018(2) Uani 1 1 d . . . . .
C12 C 0.5250(12) 0.4428(8) 0.4505(6) 0.021(3) Uani 1 1 d . . . . .
H12 H 0.473647 0.415676 0.479588 0.025 Uiso 1 1 calc R U . . .
C41 C 0.9120(11) 0.5288(8) 0.5488(7) 0.023(3) Uani 1 1 d . . . . .
C9 C 0.6888(11) 0.8301(8) 0.6917(6) 0.022(3) Uani 1 1 d . . . . .
C45 C 0.9998(12) 0.4786(10) 0.5100(7) 0.033(3) Uani 1 1 d . . . . .
H45A H 0.962393 0.432307 0.485109 0.050 Uiso 1 1 calc R U . . .
H45B H 1.055154 0.452370 0.539391 0.050 Uiso 1 1 calc R U . . .
H45C H 1.038377 0.518774 0.480388 0.050 Uiso 1 1 calc R U . . .
C10 C 0.6583(11) 0.7674(8) 0.6438(7) 0.022(3) Uani 1 1 d . . . . .
C5 C 0.5752(11) 0.7064(8) 0.6608(7) 0.022(3) Uani 1 1 d . . . . .
C6 C 0.5287(11) 0.7010(7) 0.7222(6) 0.020(3) Uani 1 1 d . . . . .
H6 H 0.473482 0.657636 0.731503 0.024 Uiso 1 1 calc R U . . .
C21 C 0.7739(13) 0.9034(8) 0.6745(6) 0.025(3) Uani 1 1 d . . . . .
C29 C 0.7619(12) 0.5665(8) 0.3197(6) 0.026(3) Uani 1 1 d . . . . .
C15 C 0.6806(11) 0.5240(8) 0.3673(6) 0.022(3) Uani 1 1 d . . . . .
C8 C 0.6433(11) 0.8228(10) 0.7521(6) 0.029(3) Uani 1 1 d . . . . .
H8 H 0.667417 0.863196 0.784138 0.034 Uiso 1 1 calc R U . . .
C43 C 1.0487(12) 0.6590(10) 0.5498(7) 0.033(4) Uani 1 1 d . . . . .
H43A H 1.017692 0.675290 0.507631 0.050 Uiso 1 1 calc R U . . .
H43B H 1.116234 0.622679 0.543678 0.050 Uiso 1 1 calc R U . . .
H43C H 1.069046 0.711984 0.573804 0.050 Uiso 1 1 calc R U . . .
C42 C 1.0072(12) 0.5834(9) 0.6531(7) 0.030(3) Uani 1 1 d . . . . .
H42A H 1.043521 0.634659 0.672566 0.045 Uiso 1 1 calc R U . . .
H42B H 1.062951 0.536346 0.648247 0.045 Uiso 1 1 calc R U . . .
H42C H 0.945386 0.563403 0.680898 0.045 Uiso 1 1 calc R U . . .
C7 C 0.5629(12) 0.7590(9) 0.7699(6) 0.025(3) Uani 1 1 d . . . . .
C13 C 0.5560(13) 0.4004(8) 0.3934(6) 0.023(3) Uani 1 1 d . . . . .
C30 C 0.8762(13) 0.5910(10) 0.3512(7) 0.034(3) Uani 1 1 d . . . . .
H30A H 0.864806 0.639462 0.381579 0.051 Uiso 1 1 calc R U . . .
H30B H 0.929798 0.608875 0.317665 0.051 Uiso 1 1 calc R U . . .
H30C H 0.906311 0.540198 0.374465 0.051 Uiso 1 1 calc R U . . .
C17 C 0.5223(12) 0.7548(9) 0.8417(6) 0.027(3) Uani 1 1 d . . . . .
C44 C 0.8404(13) 0.4688(8) 0.5891(7) 0.029(3) Uani 1 1 d . . . . .
H44A H 0.781028 0.502796 0.610535 0.044 Uiso 1 1 calc R U . . .
H44B H 0.887765 0.440183 0.621674 0.044 Uiso 1 1 calc R U . . .
H44C H 0.805779 0.424319 0.561321 0.044 Uiso 1 1 calc R U . . .
C14 C 0.6349(12) 0.4407(8) 0.3536(7) 0.025(3) Uani 1 1 d . . . . .
H14 H 0.659092 0.410999 0.315682 0.030 Uiso 1 1 calc R U . . .
C31 C 0.7083(14) 0.6496(10) 0.2928(9) 0.046(4) Uani 1 1 d . . . . .
H31A H 0.641311 0.634156 0.267361 0.069 Uiso 1 1 calc R U . . .
H31B H 0.762934 0.680006 0.265259 0.069 Uiso 1 1 calc R U . . .
H31C H 0.686026 0.687928 0.328571 0.069 Uiso 1 1 calc R U . . .
C25 C 0.5094(14) 0.3078(9) 0.3806(6) 0.032(3) Uani 1 1 d . . . . .
C24 C 0.8905(12) 0.8632(9) 0.6561(8) 0.034(4) Uani 1 1 d . . . . .
H24A H 0.911375 0.818430 0.687859 0.052 Uiso 1 1 calc R U . . .
H24B H 0.948101 0.909315 0.655626 0.052 Uiso 1 1 calc R U . . .
H24C H 0.885527 0.836392 0.613174 0.052 Uiso 1 1 calc R U . . .
C32 C 0.7882(17) 0.5044(12) 0.2626(8) 0.050(5) Uani 1 1 d . . . . .
H32A H 0.824933 0.451325 0.278815 0.075 Uiso 1 1 calc R U . . .
H32B H 0.838634 0.534039 0.232027 0.075 Uiso 1 1 calc R U . . .
H32C H 0.717592 0.488680 0.240668 0.075 Uiso 1 1 calc R U . . .
C18 C 0.4636(15) 0.8411(11) 0.8589(7) 0.041(4) Uani 1 1 d . . . . .
H18A H 0.514568 0.890106 0.849616 0.061 Uiso 1 1 calc R U . . .
H18B H 0.444242 0.841227 0.904925 0.061 Uiso 1 1 calc R U . . .
H18C H 0.394494 0.847221 0.833198 0.061 Uiso 1 1 calc R U . . .
C19 C 0.4356(14) 0.6793(13) 0.8488(7) 0.044(4) Uani 1 1 d . . . . .
H19A H 0.379984 0.682831 0.813882 0.066 Uiso 1 1 calc R U . . .
H19B H 0.396979 0.684440 0.890535 0.066 Uiso 1 1 calc R U . . .
H19C H 0.475124 0.623003 0.846636 0.066 Uiso 1 1 calc R U . . .
C22 C 0.7914(17) 0.9659(10) 0.7322(8) 0.048(5) Uani 1 1 d . . . . .
H22A H 0.721211 0.998057 0.740566 0.071 Uiso 1 1 calc R U . . .
H22B H 0.852073 1.007410 0.722140 0.071 Uiso 1 1 calc R U . . .
H22C H 0.812022 0.931876 0.770567 0.071 Uiso 1 1 calc R U . . .
C23 C 0.7290(16) 0.9581(9) 0.6193(7) 0.041(4) Uani 1 1 d . . . . .
H23A H 0.705450 0.919626 0.583930 0.061 Uiso 1 1 calc R U . . .
H23B H 0.788423 0.997781 0.604036 0.061 Uiso 1 1 calc R U . . .
H23C H 0.664019 0.992464 0.634190 0.061 Uiso 1 1 calc R U . . .
C26 C 0.5556(17) 0.2470(9) 0.4320(9) 0.048(5) Uani 1 1 d . . . . .
H26A H 0.638363 0.247034 0.430178 0.073 Uiso 1 1 calc R U . . .
H26B H 0.527492 0.187482 0.424344 0.073 Uiso 1 1 calc R U . . .
H26C H 0.530693 0.267039 0.474599 0.073 Uiso 1 1 calc R U . . .
C20 C 0.6225(15) 0.7401(11) 0.8839(8) 0.041(4) Uani 1 1 d . . . . .
H20A H 0.669816 0.693764 0.865376 0.061 Uiso 1 1 calc R U . . .
H20B H 0.597219 0.722442 0.927063 0.061 Uiso 1 1 calc R U . . .
H20C H 0.666421 0.794305 0.887051 0.061 Uiso 1 1 calc R U . . .
C019 C 0.3361(17) 0.6084(17) 0.6351(11) 0.071(7) Uani 1 1 d . . . . .
H01A H 0.282415 0.570344 0.612477 0.106 Uiso 1 1 calc R U . . .
H01B H 0.309456 0.669083 0.633225 0.106 Uiso 1 1 calc R U . . .
H01C H 0.342070 0.589936 0.680315 0.106 Uiso 1 1 calc R U . . .
C27 C 0.3851(18) 0.3039(12) 0.3823(13) 0.074(7) Uani 1 1 d . . . . .
H27A H 0.358785 0.314385 0.426533 0.111 Uiso 1 1 calc R U . . .
H27B H 0.359790 0.245959 0.368014 0.111 Uiso 1 1 calc R U . . .
H27C H 0.353826 0.348798 0.353601 0.111 Uiso 1 1 calc R U . . .
C28 C 0.552(2) 0.2710(12) 0.3136(8) 0.060(6) Uani 1 1 d . . . . .
H28A H 0.533828 0.313047 0.279370 0.090 Uiso 1 1 calc R U . . .
H28B H 0.514395 0.215142 0.304569 0.090 Uiso 1 1 calc R U . . .
H28C H 0.633908 0.262077 0.315317 0.090 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Mo01 O40 1.911(8) . ?
Mo01 O41 1.910(9) . ?
Mo01 O1 2.013(9) . ?
Mo01 O2 2.044(8) . ?
Mo01 O10 1.699(8) . ?
Mo01 C1 2.187(12) . ?
O40 C40 1.441(15) . ?
O41 C41 1.454(15) . ?
O1 C10 1.310(16) . ?
O2 C16 1.325(15) . ?
N1 N2 1.346(16) . ?
N1 C11 1.417(17) . ?
N1 C1 1.380(16) . ?
N2 N3 1.340(19) . ?
C2 N3 1.363(16) . ?
C2 C1 1.360(18) . ?
C2 C5 1.469(18) . ?
C40 C41 1.559(18) . ?
C40 C43 1.519(18) . ?
C40 C42 1.510(18) . ?
C11 C16 1.409(18) . ?
C11 C12 1.358(17) . ?
N3 C019 1.38(2) . ?
C16 C15 1.394(19) . ?
C12 H12 0.9500 . ?
C12 C13 1.398(18) . ?
C41 C45 1.521(19) . ?
C41 C44 1.499(18) . ?
C9 C10 1.425(18) . ?
C9 C21 1.547(17) . ?
C9 C8 1.367(18) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C10 C5 1.399(18) . ?
C5 C6 1.387(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(18) . ?
C21 C24 1.56(2) . ?
C21 C22 1.543(18) . ?
C21 C23 1.513(19) . ?
C29 C15 1.522(18) . ?
C29 C30 1.55(2) . ?
C29 C31 1.524(18) . ?
C29 C32 1.55(2) . ?
C15 C14 1.412(18) . ?
C8 H8 0.9500 . ?
C8 C7 1.41(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C7 C17 1.565(17) . ?
C13 C14 1.39(2) . ?
C13 C25 1.541(18) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C17 C18 1.53(2) . ?
C17 C19 1.55(2) . ?
C17 C20 1.49(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C14 H14 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C25 C26 1.51(2) . ?
C25 C27 1.47(3) . ?
C25 C28 1.58(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C019 H01A 0.9800 . ?
C019 H01B 0.9800 . ?
C019 H01C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

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
O40 Mo01 O1 80.2(3) . . ?
O40 Mo01 O2 154.3(3) . . ?
O40 Mo01 C1 104.7(4) . . ?
O41 Mo01 O40 77.7(4) . . ?
O41 Mo01 O1 154.4(4) . . ?
O41 Mo01 O2 76.8(3) . . ?
O41 Mo01 C1 97.8(4) . . ?
O1 Mo01 O2 123.4(3) . . ?
O1 Mo01 C1 75.4(4) . . ?
O2 Mo01 C1 75.4(4) . . ?
O10 Mo01 O40 107.5(4) . . ?
O10 Mo01 O41 110.3(4) . . ?
O10 Mo01 O1 88.5(4) . . ?
O10 Mo01 O2 84.9(4) . . ?
O10 Mo01 C1 140.8(4) . . ?
C40 O40 Mo01 117.9(8) . . ?
C41 O41 Mo01 121.5(8) . . ?
C10 O1 Mo01 134.4(8) . . ?
C16 O2 Mo01 128.7(7) . . ?
N2 N1 C11 123.0(10) . . ?
N2 N1 C1 110.8(11) . . ?
C1 N1 C11 126.2(11) . . ?
N3 N2 N1 106.4(10) . . ?
N3 C2 C5 125.3(12) . . ?
C1 C2 N3 108.8(11) . . ?
C1 C2 C5 126.0(11) . . ?
O40 C40 C41 103.7(10) . . ?
O40 C40 C43 107.2(10) . . ?
O40 C40 C42 108.9(11) . . ?
C43 C40 C41 112.8(11) . . ?
C42 C40 C41 114.0(11) . . ?
C42 C40 C43 109.9(12) . . ?
C16 C11 N1 117.0(10) . . ?
C12 C11 N1 120.2(12) . . ?
C12 C11 C16 122.8(12) . . ?
N2 N3 C2 109.3(11) . . ?
N2 N3 C019 112.5(14) . . ?
C2 N3 C019 136.8(16) . . ?
N1 C1 Mo01 126.4(9) . . ?
C2 C1 Mo01 128.7(9) . . ?
C2 C1 N1 104.7(10) . . ?
O2 C16 C11 119.4(11) . . ?
O2 C16 C15 122.1(11) . . ?
C15 C16 C11 118.4(11) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(12) . . ?
C13 C12 H12 120.1 . . ?
O41 C41 C40 101.1(9) . . ?
O41 C41 C45 107.3(11) . . ?
O41 C41 C44 108.3(11) . . ?
C45 C41 C40 114.1(11) . . ?
C44 C41 C40 113.3(11) . . ?
C44 C41 C45 111.8(11) . . ?
C10 C9 C21 119.5(11) . . ?
C8 C9 C10 118.8(12) . . ?
C8 C9 C21 121.7(11) . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O1 C10 C9 121.1(11) . . ?
O1 C10 C5 121.9(12) . . ?
C5 C10 C9 116.8(12) . . ?
C10 C5 C2 115.2(12) . . ?
C6 C5 C2 121.5(11) . . ?
C6 C5 C10 123.3(12) . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 119.9(12) . . ?
C7 C6 H6 120.0 . . ?
C9 C21 C24 110.3(10) . . ?
C22 C21 C9 110.9(11) . . ?
C22 C21 C24 108.4(13) . . ?
C23 C21 C9 110.2(12) . . ?
C23 C21 C24 110.1(12) . . ?
C23 C21 C22 106.9(11) . . ?
C15 C29 C30 112.5(10) . . ?
C15 C29 C31 109.2(12) . . ?
C15 C29 C32 111.1(11) . . ?
C30 C29 C32 107.2(13) . . ?
C31 C29 C30 108.5(12) . . ?
C31 C29 C32 108.3(13) . . ?
C16 C15 C29 122.1(11) . . ?
C16 C15 C14 118.1(12) . . ?
C14 C15 C29 119.7(12) . . ?
C9 C8 H8 117.9 . . ?
C9 C8 C7 124.2(13) . . ?
C7 C8 H8 117.9 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C6 C7 C8 116.8(12) . . ?
C6 C7 C17 124.1(12) . . ?
C8 C7 C17 119.0(12) . . ?
C12 C13 C25 118.5(12) . . ?
C14 C13 C12 118.3(11) . . ?
C14 C13 C25 123.0(12) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C18 C17 C7 108.9(11) . . ?
C18 C17 C19 108.6(13) . . ?
C19 C17 C7 109.0(12) . . ?
C20 C17 C7 108.6(12) . . ?
C20 C17 C18 110.7(13) . . ?
C20 C17 C19 111.0(12) . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C15 C14 H14 118.8 . . ?
C13 C14 C15 122.5(12) . . ?
C13 C14 H14 118.8 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C13 C25 C28 111.3(12) . . ?
C26 C25 C13 108.2(12) . . ?
C26 C25 C28 106.5(14) . . ?
C27 C25 C13 112.9(13) . . ?
C27 C25 C26 108.6(16) . . ?
C27 C25 C28 109.0(16) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C019 H01A 109.5 . . ?
N3 C019 H01B 109.5 . . ?
N3 C019 H01C 109.5 . . ?
H01A C019 H01B 109.5 . . ?
H01A C019 H01C 109.5 . . ?
H01B C019 H01C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

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
Mo01 O40 C40 C41 -42.1(11) . . . . ?
Mo01 O40 C40 C43 77.4(11) . . . . ?
Mo01 O40 C40 C42 -163.9(8) . . . . ?
Mo01 O41 C41 C40 -31.2(12) . . . . ?
Mo01 O41 C41 C45 -151.0(9) . . . . ?
Mo01 O41 C41 C44 88.1(11) . . . . ?
Mo01 O1 C10 C9 135.9(10) . . . . ?
Mo01 O1 C10 C5 -48.4(17) . . . . ?
Mo01 O2 C16 C11 56.9(15) . . . . ?
Mo01 O2 C16 C15 -125.7(11) . . . . ?
O40 C40 C41 O41 41.3(11) . . . . ?
O40 C40 C41 C45 156.2(10) . . . . ?
O40 C40 C41 C44 -74.3(13) . . . . ?
O1 C10 C5 C2 0.7(17) . . . . ?
O1 C10 C5 C6 179.5(11) . . . . ?
O2 C16 C15 C29 -0.2(18) . . . . ?
O2 C16 C15 C14 -179.6(11) . . . . ?
N1 N2 N3 C2 -1.0(14) . . . . ?
N1 N2 N3 C019 167.8(15) . . . . ?
N1 C11 C16 O2 -3.1(16) . . . . ?
N1 C11 C16 C15 179.5(11) . . . . ?
N1 C11 C12 C13 -179.6(12) . . . . ?
N2 N1 C11 C16 155.5(11) . . . . ?
N2 N1 C11 C12 -27.1(18) . . . . ?
N2 N1 C1 Mo01 -174.1(8) . . . . ?
N2 N1 C1 C2 1.3(13) . . . . ?
C2 C5 C6 C7 179.8(12) . . . . ?
C11 N1 N2 N3 178.9(11) . . . . ?
C11 N1 C1 Mo01 6.9(17) . . . . ?
C11 N1 C1 C2 -177.7(11) . . . . ?
C11 C16 C15 C29 177.2(11) . . . . ?
C11 C16 C15 C14 -2.3(17) . . . . ?
C11 C12 C13 C14 2.7(19) . . . . ?
C11 C12 C13 C25 177.2(13) . . . . ?
N3 C2 C1 Mo01 173.3(9) . . . . ?
N3 C2 C1 N1 -1.9(13) . . . . ?
N3 C2 C5 C10 -156.9(12) . . . . ?
N3 C2 C5 C6 24.3(19) . . . . ?
C1 N1 N2 N3 -0.2(13) . . . . ?
C1 N1 C11 C16 -25.6(17) . . . . ?
C1 N1 C11 C12 151.8(12) . . . . ?
C1 C2 N3 N2 1.9(14) . . . . ?
C1 C2 N3 C019 -163(2) . . . . ?
C1 C2 C5 C10 21.8(17) . . . . ?
C1 C2 C5 C6 -156.9(12) . . . . ?
C16 C11 C12 C13 -2(2) . . . . ?
C16 C15 C14 C13 2.8(19) . . . . ?
C12 C11 C16 O2 179.6(11) . . . . ?
C12 C11 C16 C15 2.1(18) . . . . ?
C12 C13 C14 C15 -3(2) . . . . ?
C12 C13 C25 C26 -64.0(17) . . . . ?
C12 C13 C25 C27 56(2) . . . . ?
C12 C13 C25 C28 179.3(15) . . . . ?
C9 C10 C5 C2 176.7(10) . . . . ?
C9 C10 C5 C6 -4.6(18) . . . . ?
C9 C8 C7 C6 0(2) . . . . ?
C9 C8 C7 C17 176.9(13) . . . . ?
C10 C9 C21 C24 -62.1(16) . . . . ?
C10 C9 C21 C22 177.8(13) . . . . ?
C10 C9 C21 C23 59.7(16) . . . . ?
C10 C9 C8 C7 -3(2) . . . . ?
C10 C5 C6 C7 1.2(19) . . . . ?
C5 C2 N3 N2 -179.2(11) . . . . ?
C5 C2 N3 C019 16(3) . . . . ?
C5 C2 C1 Mo01 -5.6(18) . . . . ?
C5 C2 C1 N1 179.1(11) . . . . ?
C5 C6 C7 C8 1.3(19) . . . . ?
C5 C6 C7 C17 -175.6(12) . . . . ?
C6 C7 C17 C18 -120.8(15) . . . . ?
C6 C7 C17 C19 -2.6(19) . . . . ?
C6 C7 C17 C20 118.5(15) . . . . ?
C21 C9 C10 O1 0.2(18) . . . . ?
C21 C9 C10 C5 -175.8(11) . . . . ?
C21 C9 C8 C7 178.0(13) . . . . ?
C29 C15 C14 C13 -176.7(12) . . . . ?
C8 C9 C10 O1 -178.6(12) . . . . ?
C8 C9 C10 C5 5.4(18) . . . . ?
C8 C9 C21 C24 116.7(14) . . . . ?
C8 C9 C21 C22 -3.4(19) . . . . ?
C8 C9 C21 C23 -121.6(14) . . . . ?
C8 C7 C17 C18 62.2(18) . . . . ?
C8 C7 C17 C19 -179.5(13) . . . . ?
C8 C7 C17 C20 -58.4(17) . . . . ?
C43 C40 C41 O41 -74.2(13) . . . . ?
C43 C40 C41 C45 40.6(15) . . . . ?
C43 C40 C41 C44 170.1(11) . . . . ?
C42 C40 C41 O41 159.5(11) . . . . ?
C42 C40 C41 C45 -85.6(14) . . . . ?
C42 C40 C41 C44 43.9(16) . . . . ?
C30 C29 C15 C16 56.6(16) . . . . ?
C30 C29 C15 C14 -123.9(13) . . . . ?
C14 C13 C25 C26 110.3(16) . . . . ?
C14 C13 C25 C27 -129.5(18) . . . . ?
C14 C13 C25 C28 -7(2) . . . . ?
C31 C29 C15 C16 -63.8(16) . . . . ?
C31 C29 C15 C14 115.6(14) . . . . ?
C25 C13 C14 C15 -177.2(13) . . . . ?
C32 C29 C15 C16 176.8(13) . . . . ?
C32 C29 C15 C14 -3.7(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51(11)
2 0.49(11)

_vrf_PLAT097_sh_084_fn_0m        
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       4.74 eA-3  
RESPONSE: The error results from unresolvable twinning (> 5%).
;
_vrf_PLAT971_sh_084_fn_0m        
;
PROBLEM: Check Calcd Resid. Dens.  1.19Ang From O10             4.98 eA-3  
RESPONSE: The error results from unresolvable twinning (> 5%).
;
_vrf_PLAT975_sh_084_fn_0m        
;
PROBLEM: Check Calcd Resid. Dens.  0.99Ang From O1      .       1.78 eA-3  
RESPONSE: The error results from unresolvable twinning (> 5%).
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sh_fn_064
_database_code_depnum_ccdc_archive 'CCDC 2383974'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2024-09-13 deposited with the CCDC.	2025-01-27 downloaded from the CCDC.
;
_audit_creation_date             2021-06-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C31 H43 Mo N3 O4), C6 H6'
_chemical_formula_sum            'C68 H92 Mo2 N6 O8'
_chemical_formula_weight         1313.35
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.485(2)
_cell_length_b                   19.3444(16)
_cell_length_c                   18.6651(16)
_cell_angle_alpha                90
_cell_angle_beta                 113.992(2)
_cell_angle_gamma                90
_cell_volume                     6757.4(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    153.0
_cell_measurement_theta_max      26.143
_cell_measurement_theta_min      2.179
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.427
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0765 before and 0.0536 after correction.
The Ratio of minimum to maximum transmission is 0.8429.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1277
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            101298
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.176
_diffrn_ambient_temperature      153.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'omega phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.85
_diffrn_source_power             0.0425
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8165
_reflns_number_total             11883
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker Apex3 suite, 2021'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.178
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     783
_refine_ls_number_reflns         11883
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.075
_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)+(0.0361P)²+21.6756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1246
_refine_special_details          ?
_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. Uiso/Uaniso restraints and constraints
Uanis(C10) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C6A(H6A), C8A(H8A), C12A(H12A), C14A(H14A), C12(H12), C14(H14),
 C8(H8), C105(H105), C104(H104), C102(H102), C103(H103), C101(H101), C100(H100)
3.b Idealised Me refined as rotating group:
 C22A(H22D,H22E,H22F), C23A(H23D,H23E,H23F), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C63A(H63D,H63E,H63F), C63(H63A,H63B,H63C),
 C31A(H31D,H31E,H31F), C24A(H24D,H24E,H24F), C19(H19A,H19B,H19C), C31(H31A,H31B,
 H31C), C32A(H32D,H32E,H32F), C20(H20A,H20B,H20C), C18(H18A,H18B,H18C),
 C30A(H30D,H30E,H30F), C18A(H18D,H18E,H18F), C20A(H20D,H20E,H20F), C19A(H19D,
 H19E,H19F), C32(H32A,H32B,H32C), C28A(H28D,H28E,H28F), C26A(H26D,H26E,H26F),
 C27A(H27D,H27E,H27F), C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C28(H28A,H28B,
 H28C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.81014(2) 0.72361(2) 0.57301(2) 0.01983(11) Uani 1 1 d . . . . .
Mo1A Mo 0.60235(2) 0.52781(2) 0.70694(2) 0.02117(11) Uani 1 1 d . . . . .
O2A O 0.65072(17) 0.44384(17) 0.75477(18) 0.0293(8) Uani 1 1 d . . . . .
O1A O 0.52609(16) 0.58241(16) 0.63177(18) 0.0236(7) Uani 1 1 d . . . . .
O1 O 0.72336(16) 0.76785(16) 0.56761(16) 0.0204(7) Uani 1 1 d . . . . .
O2 O 0.89504(18) 0.66777(18) 0.61900(19) 0.0322(8) Uani 1 1 d . . . . .
O11 O 0.76874(18) 0.67689(19) 0.48914(19) 0.0360(9) Uani 1 1 d . . . . .
N1A N 0.5537(2) 0.3825(2) 0.6207(2) 0.0210(9) Uani 1 1 d . . . . .
O11A O 0.59173(19) 0.55471(18) 0.78871(18) 0.0322(8) Uani 1 1 d . . . . .
O10A O 0.67141(17) 0.56861(17) 0.69552(19) 0.0302(8) Uani 1 1 d . . . . .
N2A N 0.5017(2) 0.3461(2) 0.5667(2) 0.0236(9) Uani 1 1 d . . . . .
N3A N 0.4505(2) 0.39206(19) 0.5330(2) 0.0197(9) Uani 1 1 d . . . . .
N1 N 0.8470(2) 0.6447(2) 0.7361(2) 0.0243(9) Uani 1 1 d . . . . .
N2 N 0.8280(2) 0.6344(2) 0.7952(2) 0.0293(10) Uani 1 1 d . . . . .
N3 N 0.7763(2) 0.6806(2) 0.7830(2) 0.0269(10) Uani 1 1 d . . . . .
O10 O 0.85134(19) 0.79499(17) 0.5586(2) 0.0370(9) Uani 1 1 d . . . . .
C5 C 0.7152(2) 0.7785(2) 0.6915(2) 0.0192(10) Uani 1 1 d . . . . .
C10 C 0.6969(2) 0.8018(2) 0.6139(3) 0.0196(10) Uani 1 1 d . U . . .
C1A C 0.5379(2) 0.4509(2) 0.6227(3) 0.0195(10) Uani 1 1 d . . . . .
C1 C 0.8080(2) 0.6954(2) 0.6846(3) 0.0212(10) Uani 1 1 d . . . . .
C2 C 0.7629(2) 0.7199(2) 0.7179(2) 0.0207(10) Uani 1 1 d . . . . .
C11A C 0.6169(2) 0.3461(2) 0.6688(3) 0.0224(11) Uani 1 1 d . . . . .
C2A C 0.4689(2) 0.4575(2) 0.5645(2) 0.0182(10) Uani 1 1 d . . . . .
C5A C 0.4236(2) 0.5189(2) 0.5464(2) 0.0197(10) Uani 1 1 d . . . . .
C21 C 0.6287(3) 0.8833(2) 0.4986(3) 0.0236(11) Uani 1 1 d . . . . .
C7 C 0.6481(3) 0.8739(2) 0.7133(3) 0.0212(10) Uani 1 1 d . . . . .
C21A C 0.4462(3) 0.7056(2) 0.6289(3) 0.0276(12) Uani 1 1 d . . . . .
C17A C 0.2277(2) 0.5765(3) 0.4386(3) 0.0262(11) Uani 1 1 d . . . . .
C11 C 0.9070(3) 0.6069(2) 0.7349(3) 0.0272(11) Uani 1 1 d . . . . .
C16 C 0.9297(3) 0.6219(3) 0.6756(3) 0.0277(11) Uani 1 1 d . . . . .
C6 C 0.6914(3) 0.8165(2) 0.7399(3) 0.0233(11) Uani 1 1 d . . . . .
H6 H 0.7054 0.8023 0.7928 0.028 Uiso 1 1 calc R U . . .
C9 C 0.6509(2) 0.8581(2) 0.5838(2) 0.0191(10) Uani 1 1 d . . . . .
C6A C 0.3508(2) 0.5189(2) 0.4976(2) 0.0212(10) Uani 1 1 d . . . . .
H6A H 0.3298 0.4779 0.4696 0.025 Uiso 1 1 calc R U . . .
C15 C 0.9903(3) 0.5873(3) 0.6757(3) 0.0313(12) Uani 1 1 d . . . . .
C16A C 0.6642(3) 0.3797(2) 0.7368(3) 0.0234(11) Uani 1 1 d . . . . .
C8A C 0.3416(3) 0.6357(3) 0.5310(3) 0.0256(11) Uani 1 1 d . . . . .
H8A H 0.3128 0.6755 0.5259 0.031 Uiso 1 1 calc R U . . .
C17 C 0.6253(3) 0.9144(3) 0.7700(3) 0.0283(12) Uani 1 1 d . . . . .
C7A C 0.3085(3) 0.5765(3) 0.4886(3) 0.0243(11) Uani 1 1 d . . . . .
C9A C 0.4135(3) 0.6399(2) 0.5800(3) 0.0240(11) Uani 1 1 d . . . . .
C22A C 0.4733(3) 0.6878(3) 0.7167(3) 0.0359(13) Uani 1 1 d . . . . .
H22D H 0.4338 0.6692 0.7276 0.054 Uiso 1 1 calc R U . . .
H22E H 0.4919 0.7297 0.7479 0.054 Uiso 1 1 calc R U . . .
H22F H 0.5114 0.6532 0.7303 0.054 Uiso 1 1 calc R U . . .
C23A C 0.5073(3) 0.7342(3) 0.6097(3) 0.0348(13) Uani 1 1 d . . . . .
H23D H 0.5464 0.7007 0.6256 0.052 Uiso 1 1 calc R U . . .
H23E H 0.5245 0.7777 0.6380 0.052 Uiso 1 1 calc R U . . .
H23F H 0.4897 0.7426 0.5531 0.052 Uiso 1 1 calc R U . . .
C12A C 0.6284(3) 0.2787(3) 0.6505(3) 0.0294(12) Uani 1 1 d . . . . .
H12A H 0.5952 0.2573 0.6043 0.035 Uiso 1 1 calc R U . . .
C10A C 0.4548(2) 0.5801(2) 0.5866(3) 0.0211(10) Uani 1 1 d . . . . .
C22 C 0.6956(3) 0.9116(3) 0.4899(3) 0.0301(12) Uani 1 1 d . . . . .
H22A H 0.7146 0.9511 0.5251 0.045 Uiso 1 1 calc R U . . .
H22B H 0.6826 0.9264 0.4356 0.045 Uiso 1 1 calc R U . . .
H22C H 0.7320 0.8753 0.5034 0.045 Uiso 1 1 calc R U . . .
C15A C 0.7262(3) 0.3445(3) 0.7870(3) 0.0283(12) Uani 1 1 d . . . . .
C14A C 0.7361(3) 0.2777(3) 0.7665(3) 0.0316(12) Uani 1 1 d . . . . .
H14A H 0.7780 0.2538 0.7997 0.038 Uiso 1 1 calc R U . . .
C23 C 0.5732(3) 0.9417(3) 0.4769(3) 0.0357(13) Uani 1 1 d . . . . .
H23A H 0.5308 0.9257 0.4840 0.054 Uiso 1 1 calc R U . . .
H23B H 0.5596 0.9551 0.4221 0.054 Uiso 1 1 calc R U . . .
H23C H 0.5937 0.9817 0.5110 0.054 Uiso 1 1 calc R U . . .
C12 C 0.9420(3) 0.5595(3) 0.7940(3) 0.0320(12) Uani 1 1 d . . . . .
H12 H 0.9250 0.5505 0.8334 0.038 Uiso 1 1 calc R U . . .
C24 C 0.5955(3) 0.8244(3) 0.4399(3) 0.0323(12) Uani 1 1 d . . . . .
H24A H 0.6313 0.7881 0.4481 0.048 Uiso 1 1 calc R U . . .
H24B H 0.5793 0.8423 0.3863 0.048 Uiso 1 1 calc R U . . .
H24C H 0.5547 0.8051 0.4478 0.048 Uiso 1 1 calc R U . . .
C14 C 1.0232(3) 0.5399(3) 0.7348(3) 0.0378(14) Uani 1 1 d . . . . .
H14 H 1.0633 0.5155 0.7344 0.045 Uiso 1 1 calc R U . . .
C25A C 0.7037(3) 0.1687(3) 0.6822(3) 0.0390(14) Uani 1 1 d . . . . .
C63A C 0.3831(2) 0.3627(3) 0.4760(3) 0.0259(11) Uani 1 1 d . . . . .
H63D H 0.3908 0.3144 0.4655 0.039 Uiso 1 1 calc R U . . .
H63E H 0.3670 0.3893 0.4272 0.039 Uiso 1 1 calc R U . . .
H63F H 0.3468 0.3648 0.4975 0.039 Uiso 1 1 calc R U . . .
C8 C 0.6276(3) 0.8920(2) 0.6348(3) 0.0234(11) Uani 1 1 d . . . . .
H8 H 0.5958 0.9299 0.6149 0.028 Uiso 1 1 calc R U . . .
C13A C 0.6884(3) 0.2431(3) 0.6999(3) 0.0309(12) Uani 1 1 d . . . . .
C63 C 0.7423(3) 0.6775(3) 0.8384(3) 0.0352(13) Uani 1 1 d . . . . .
H63A H 0.7515 0.6322 0.8643 0.053 Uiso 1 1 calc R U . . .
H63B H 0.6907 0.6842 0.8101 0.053 Uiso 1 1 calc R U . . .
H63C H 0.7620 0.7139 0.8779 0.053 Uiso 1 1 calc R U . . .
C31A C 0.8089(3) 0.4468(3) 0.8376(3) 0.0405(14) Uani 1 1 d . . . . .
H31D H 0.8323 0.4343 0.8028 0.061 Uiso 1 1 calc R U . . .
H31E H 0.8436 0.4692 0.8848 0.061 Uiso 1 1 calc R U . . .
H31F H 0.7693 0.4786 0.8103 0.061 Uiso 1 1 calc R U . . .
C24A C 0.3902(3) 0.7629(3) 0.6118(3) 0.0420(14) Uani 1 1 d . . . . .
H24D H 0.3709 0.7748 0.5560 0.063 Uiso 1 1 calc R U . . .
H24E H 0.4124 0.8039 0.6431 0.063 Uiso 1 1 calc R U . . .
H24F H 0.3513 0.7467 0.6254 0.063 Uiso 1 1 calc R U . . .
C29 C 1.0172(3) 0.6023(3) 0.6116(3) 0.0397(14) Uani 1 1 d . . . . .
C19 C 0.6921(3) 0.9444(3) 0.8356(3) 0.0411(14) Uani 1 1 d . . . . .
H19A H 0.7230 0.9066 0.8655 0.062 Uiso 1 1 calc R U . . .
H19B H 0.6779 0.9725 0.8706 0.062 Uiso 1 1 calc R U . . .
H19C H 0.7180 0.9732 0.8127 0.062 Uiso 1 1 calc R U . . .
C13 C 1.0018(3) 0.5253(3) 0.7950(3) 0.0362(13) Uani 1 1 d . . . . .
C31 C 0.9596(3) 0.5824(3) 0.5311(3) 0.0452(15) Uani 1 1 d . . . . .
H31A H 0.9472 0.5335 0.5314 0.068 Uiso 1 1 calc R U . . .
H31B H 0.9779 0.5902 0.4907 0.068 Uiso 1 1 calc R U . . .
H31C H 0.9170 0.6109 0.5198 0.068 Uiso 1 1 calc R U . . .
C32A C 0.7434(3) 0.3996(3) 0.9164(3) 0.0431(15) Uani 1 1 d . . . . .
H32D H 0.7009 0.4278 0.8880 0.065 Uiso 1 1 calc R U . . .
H32E H 0.7769 0.4259 0.9612 0.065 Uiso 1 1 calc R U . . .
H32F H 0.7294 0.3572 0.9353 0.065 Uiso 1 1 calc R U . . .
C29A C 0.7797(3) 0.3806(3) 0.8611(3) 0.0341(13) Uani 1 1 d . . . . .
C20 C 0.5744(3) 0.9735(3) 0.7302(3) 0.0420(15) Uani 1 1 d . . . . .
H20A H 0.5973 1.0052 0.7064 0.063 Uiso 1 1 calc R U . . .
H20B H 0.5627 0.9984 0.7691 0.063 Uiso 1 1 calc R U . . .
H20C H 0.5306 0.9549 0.6894 0.063 Uiso 1 1 calc R U . . .
C18 C 0.5879(3) 0.8652(3) 0.8058(4) 0.0484(17) Uani 1 1 d . . . . .
H18A H 0.5450 0.8461 0.7640 0.073 Uiso 1 1 calc R U . . .
H18B H 0.5744 0.8907 0.8431 0.073 Uiso 1 1 calc R U . . .
H18C H 0.6205 0.8275 0.8331 0.073 Uiso 1 1 calc R U . . .
C30A C 0.8433(3) 0.3343(3) 0.9060(3) 0.0548(18) Uani 1 1 d . . . . .
H30D H 0.8265 0.2914 0.9209 0.082 Uiso 1 1 calc R U . . .
H30E H 0.8759 0.3582 0.9533 0.082 Uiso 1 1 calc R U . . .
H30F H 0.8686 0.3233 0.8727 0.082 Uiso 1 1 calc R U . . .
C18A C 0.2021(3) 0.5091(3) 0.3948(4) 0.064(2) Uani 1 1 d . . . . .
H18D H 0.2272 0.5008 0.3607 0.096 Uiso 1 1 calc R U . . .
H18E H 0.1506 0.5117 0.3630 0.096 Uiso 1 1 calc R U . . .
H18F H 0.2121 0.4710 0.4325 0.096 Uiso 1 1 calc R U . . .
C20A C 0.2084(3) 0.6350(3) 0.3784(4) 0.0549(18) Uani 1 1 d . . . . .
H20D H 0.2240 0.6792 0.4055 0.082 Uiso 1 1 calc R U . . .
H20E H 0.1566 0.6358 0.3479 0.082 Uiso 1 1 calc R U . . .
H20F H 0.2324 0.6273 0.3431 0.082 Uiso 1 1 calc R U . . .
C19A C 0.1880(3) 0.5882(4) 0.4913(4) 0.062(2) Uani 1 1 d . . . . .
H19D H 0.1989 0.5505 0.5294 0.093 Uiso 1 1 calc R U . . .
H19E H 0.1365 0.5895 0.4592 0.093 Uiso 1 1 calc R U . . .
H19F H 0.2032 0.6323 0.5191 0.093 Uiso 1 1 calc R U . . .
C32 C 1.0383(3) 0.6783(3) 0.6140(4) 0.0478(16) Uani 1 1 d . . . . .
H32A H 0.9966 0.7075 0.6049 0.072 Uiso 1 1 calc R U . . .
H32B H 1.0558 0.6871 0.5731 0.072 Uiso 1 1 calc R U . . .
H32C H 1.0761 0.6890 0.6655 0.072 Uiso 1 1 calc R U . . .
C28A C 0.7680(4) 0.1693(3) 0.6595(4) 0.0581(18) Uani 1 1 d . . . . .
H28D H 0.7553 0.1945 0.6101 0.087 Uiso 1 1 calc R U . . .
H28E H 0.7810 0.1217 0.6530 0.087 Uiso 1 1 calc R U . . .
H28F H 0.8086 0.1921 0.7008 0.087 Uiso 1 1 calc R U . . .
C25 C 1.0412(3) 0.4710(3) 0.8578(3) 0.0484(16) Uani 1 1 d . . . . .
C26A C 0.7222(3) 0.1243(3) 0.7558(4) 0.0497(16) Uani 1 1 d . . . . .
H26D H 0.7647 0.1431 0.7984 0.075 Uiso 1 1 calc R U . . .
H26E H 0.7317 0.0768 0.7446 0.075 Uiso 1 1 calc R U . . .
H26F H 0.6820 0.1246 0.7714 0.075 Uiso 1 1 calc R U . . .
C27A C 0.6398(3) 0.1363(3) 0.6159(4) 0.0588(19) Uani 1 1 d . . . . .
H27D H 0.5989 0.1354 0.6303 0.088 Uiso 1 1 calc R U . . .
H27E H 0.6517 0.0890 0.6067 0.088 Uiso 1 1 calc R U . . .
H27F H 0.6278 0.1637 0.5680 0.088 Uiso 1 1 calc R U . . .
C27 C 1.1169(4) 0.4627(4) 0.8711(5) 0.086(2) Uani 1 1 d . U . . .
H27A H 1.1197 0.4429 0.8241 0.129 Uiso 1 1 calc R U . . .
H27B H 1.1406 0.4318 0.9158 0.129 Uiso 1 1 calc R U . . .
H27C H 1.1405 0.5079 0.8821 0.129 Uiso 1 1 calc R U . . .
C30 C 1.0844(3) 0.5584(4) 0.6240(4) 0.0583(19) Uani 1 1 d . . . . .
H30A H 1.1228 0.5699 0.6748 0.087 Uiso 1 1 calc R U . . .
H30B H 1.1002 0.5685 0.5821 0.087 Uiso 1 1 calc R U . . .
H30C H 1.0728 0.5092 0.6229 0.087 Uiso 1 1 calc R U . . .
C28 C 1.0029(4) 0.4023(4) 0.8338(5) 0.087(3) Uani 1 1 d . U . . .
H28A H 0.9533 0.4073 0.8276 0.130 Uiso 1 1 calc R U . . .
H28B H 1.0270 0.3677 0.8743 0.130 Uiso 1 1 calc R U . . .
H28C H 1.0037 0.3873 0.7840 0.130 Uiso 1 1 calc R U . . .
C105 C 0.9861(5) 0.7115(5) 0.9286(5) 0.087(3) Uani 1 1 d . . . . .
H105 H 1.0027 0.6786 0.9699 0.105 Uiso 1 1 calc R U . . .
C104 C 0.9284(6) 0.7518(7) 0.9196(6) 0.102(3) Uani 1 1 d . . . . .
H104 H 0.9060 0.7453 0.9548 0.123 Uiso 1 1 calc R U . . .
C26 C 1.0327(5) 0.4847(5) 0.9351(6) 0.115(3) Uani 1 1 d . U . . .
H26A H 1.0563 0.5283 0.9580 0.172 Uiso 1 1 calc R U . . .
H26B H 1.0546 0.4468 0.9719 0.172 Uiso 1 1 calc R U . . .
H26C H 0.9818 0.4877 0.9243 0.172 Uiso 1 1 calc R U . . .
C102 C 0.9324(8) 0.8047(7) 0.8132(7) 0.116(4) Uani 1 1 d . . . . .
H102 H 0.9124 0.8364 0.7710 0.139 Uiso 1 1 calc R U . . .
C103 C 0.9018(6) 0.8003(7) 0.8635(9) 0.129(5) Uani 1 1 d . . . . .
H103 H 0.8634 0.8296 0.8601 0.154 Uiso 1 1 calc R U . . .
C101 C 0.9916(7) 0.7666(7) 0.8175(7) 0.116(4) Uani 1 1 d . . . . .
H101 H 1.0126 0.7726 0.7809 0.139 Uiso 1 1 calc R U . . .
C100 C 1.0192(5) 0.7171(5) 0.8812(6) 0.091(3) Uani 1 1 d . . . . .
H100 H 1.0599 0.6896 0.8886 0.109 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 1.938(3) . ?
Mo1 O2 1.927(3) . ?
Mo1 O11 1.705(3) . ?
Mo1 O10 1.696(3) . ?
Mo1 C1 2.170(5) . ?
Mo1A O2A 1.923(3) . ?
Mo1A O1A 1.934(3) . ?
Mo1A O11A 1.708(3) . ?
Mo1A O10A 1.707(3) . ?
Mo1A C1A 2.177(5) . ?
O2A C16A 1.344(6) . ?
O1A C10A 1.357(5) . ?
O1 C10 1.361(5) . ?
O2 C16 1.340(6) . ?
N1A N2A 1.331(5) . ?
N1A C1A 1.365(6) . ?
N1A C11A 1.426(6) . ?
N2A N3A 1.323(5) . ?
N3A C2A 1.383(6) . ?
N3A C63A 1.471(6) . ?
N1 N2 1.326(5) . ?
N1 C1 1.379(6) . ?
N1 C11 1.438(6) . ?
N2 N3 1.331(6) . ?
N3 C2 1.363(6) . ?
N3 C63 1.464(6) . ?
C5 C10 1.413(6) . ?
C5 C2 1.446(6) . ?
C5 C6 1.397(6) . ?
C10 C9 1.401(6) . ?
C1A C2A 1.395(6) . ?
C1 C2 1.392(6) . ?
C11A C16A 1.404(6) . ?
C11A C12A 1.391(7) . ?
C2A C5A 1.460(6) . ?
C5A C6A 1.396(6) . ?
C5A C10A 1.409(6) . ?
C21 C9 1.545(6) . ?
C21 C22 1.544(7) . ?
C21 C23 1.538(7) . ?
C21 C24 1.534(6) . ?
C7 C6 1.382(6) . ?
C7 C17 1.535(6) . ?
C7 C8 1.396(6) . ?
C21A C9A 1.549(6) . ?
C21A C22A 1.540(7) . ?
C21A C23A 1.537(7) . ?
C21A C24A 1.534(7) . ?
C17A C7A 1.535(6) . ?
C17A C18A 1.516(8) . ?
C17A C20A 1.529(7) . ?
C17A C19A 1.525(7) . ?
C11 C16 1.394(7) . ?
C11 C12 1.389(7) . ?
C16 C15 1.410(7) . ?
C6 H6 0.9500 . ?
C9 C8 1.389(6) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.381(6) . ?
C15 C14 1.382(7) . ?
C15 C29 1.534(8) . ?
C16A C15A 1.409(7) . ?
C8A H8A 0.9500 . ?
C8A C7A 1.400(7) . ?
C8A C9A 1.385(7) . ?
C17 C19 1.531(7) . ?
C17 C20 1.521(7) . ?
C17 C18 1.534(7) . ?
C9A C10A 1.408(7) . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C12A H12A 0.9500 . ?
C12A C13A 1.382(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C15A C14A 1.386(7) . ?
C15A C29A 1.539(7) . ?
C14A H14A 0.9500 . ?
C14A C13A 1.400(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.385(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C13 1.391(8) . ?
C25A C13A 1.538(7) . ?
C25A C28A 1.538(8) . ?
C25A C26A 1.532(8) . ?
C25A C27A 1.523(8) . ?
C63A H63D 0.9800 . ?
C63A H63E 0.9800 . ?
C63A H63F 0.9800 . ?
C8 H8 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C31A C29A 1.549(7) . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C29 C31 1.536(8) . ?
C29 C32 1.529(8) . ?
C29 C30 1.552(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C13 C25 1.536(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C32A C29A 1.542(8) . ?
C29A C30A 1.522(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C25 C27 1.476(9) . ?
C25 C28 1.516(10) . ?
C25 C26 1.545(11) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C105 H105 0.9500 . ?
C105 C104 1.369(13) . ?
C105 C100 1.321(12) . ?
C104 H104 0.9500 . ?
C104 C103 1.344(15) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C102 H102 0.9500 . ?
C102 C103 1.326(16) . ?
C102 C101 1.394(15) . ?
C103 H103 0.9500 . ?
C101 H101 0.9500 . ?
C101 C100 1.451(14) . ?
C100 H100 0.9500 . ?

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
O1 Mo1 C1 77.61(15) . . ?
O2 Mo1 O1 155.93(13) . . ?
O2 Mo1 C1 78.34(15) . . ?
O11 Mo1 O1 94.76(15) . . ?
O11 Mo1 O2 97.69(16) . . ?
O11 Mo1 C1 123.43(18) . . ?
O10 Mo1 O1 97.89(15) . . ?
O10 Mo1 O2 96.31(16) . . ?
O10 Mo1 O11 112.32(18) . . ?
O10 Mo1 C1 124.24(18) . . ?
O2A Mo1A O1A 155.45(13) . . ?
O2A Mo1A C1A 78.72(15) . . ?
O1A Mo1A C1A 77.05(15) . . ?
O11A Mo1A O2A 94.09(15) . . ?
O11A Mo1A O1A 97.07(15) . . ?
O11A Mo1A C1A 126.40(17) . . ?
O10A Mo1A O2A 98.72(15) . . ?
O10A Mo1A O1A 97.06(14) . . ?
O10A Mo1A O11A 112.57(17) . . ?
O10A Mo1A C1A 121.03(16) . . ?
C16A O2A Mo1A 141.6(3) . . ?
C10A O1A Mo1A 141.2(3) . . ?
C10 O1 Mo1 140.7(3) . . ?
C16 O2 Mo1 144.6(3) . . ?
N2A N1A C1A 114.1(4) . . ?
N2A N1A C11A 117.2(4) . . ?
C1A N1A C11A 128.7(4) . . ?
N3A N2A N1A 103.9(4) . . ?
N2A N3A C2A 112.7(4) . . ?
N2A N3A C63A 114.4(4) . . ?
C2A N3A C63A 132.5(4) . . ?
N2 N1 C1 113.9(4) . . ?
N2 N1 C11 118.7(4) . . ?
C1 N1 C11 127.3(4) . . ?
N1 N2 N3 103.8(4) . . ?
N2 N3 C2 112.7(4) . . ?
N2 N3 C63 115.1(4) . . ?
C2 N3 C63 132.1(4) . . ?
C10 C5 C2 117.4(4) . . ?
C6 C5 C10 118.6(4) . . ?
C6 C5 C2 123.8(4) . . ?
O1 C10 C5 119.3(4) . . ?
O1 C10 C9 119.8(4) . . ?
C9 C10 C5 120.9(4) . . ?
N1A C1A Mo1A 127.0(3) . . ?
N1A C1A C2A 104.1(4) . . ?
C2A C1A Mo1A 128.6(3) . . ?
N1 C1 Mo1 128.1(3) . . ?
N1 C1 C2 103.4(4) . . ?
C2 C1 Mo1 128.3(3) . . ?
N3 C2 C5 127.3(4) . . ?
N3 C2 C1 106.2(4) . . ?
C1 C2 C5 126.4(4) . . ?
C16A C11A N1A 117.2(4) . . ?
C12A C11A N1A 120.6(4) . . ?
C12A C11A C16A 122.1(4) . . ?
N3A C2A C1A 105.2(4) . . ?
N3A C2A C5A 127.5(4) . . ?
C1A C2A C5A 127.1(4) . . ?
C6A C5A C2A 124.1(4) . . ?
C6A C5A C10A 118.8(4) . . ?
C10A C5A C2A 116.8(4) . . ?
C22 C21 C9 108.6(4) . . ?
C23 C21 C9 112.2(4) . . ?
C23 C21 C22 107.7(4) . . ?
C24 C21 C9 111.1(4) . . ?
C24 C21 C22 110.1(4) . . ?
C24 C21 C23 107.0(4) . . ?
C6 C7 C17 119.6(4) . . ?
C6 C7 C8 117.0(4) . . ?
C8 C7 C17 123.4(4) . . ?
C22A C21A C9A 109.0(4) . . ?
C23A C21A C9A 110.9(4) . . ?
C23A C21A C22A 110.7(4) . . ?
C24A C21A C9A 111.3(4) . . ?
C24A C21A C22A 107.3(4) . . ?
C24A C21A C23A 107.6(4) . . ?
C18A C17A C7A 112.2(4) . . ?
C18A C17A C20A 108.1(5) . . ?
C18A C17A C19A 108.5(5) . . ?
C20A C17A C7A 109.8(4) . . ?
C19A C17A C7A 109.5(4) . . ?
C19A C17A C20A 108.6(5) . . ?
C16 C11 N1 118.0(4) . . ?
C12 C11 N1 119.4(5) . . ?
C12 C11 C16 122.5(5) . . ?
O2 C16 C11 121.5(4) . . ?
O2 C16 C15 120.0(5) . . ?
C11 C16 C15 118.5(5) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 C5 122.2(4) . . ?
C7 C6 H6 118.9 . . ?
C10 C9 C21 121.7(4) . . ?
C8 C9 C10 117.1(4) . . ?
C8 C9 C21 121.2(4) . . ?
C5A C6A H6A 119.0 . . ?
C7A C6A C5A 122.0(4) . . ?
C7A C6A H6A 119.0 . . ?
C16 C15 C29 120.3(5) . . ?
C14 C15 C16 117.4(5) . . ?
C14 C15 C29 122.3(5) . . ?
O2A C16A C11A 121.1(4) . . ?
O2A C16A C15A 120.1(4) . . ?
C11A C16A C15A 118.8(4) . . ?
C7A C8A H8A 117.9 . . ?
C9A C8A H8A 117.9 . . ?
C9A C8A C7A 124.2(5) . . ?
C19 C17 C7 108.7(4) . . ?
C19 C17 C18 109.2(4) . . ?
C20 C17 C7 112.7(4) . . ?
C20 C17 C19 108.5(4) . . ?
C20 C17 C18 108.3(5) . . ?
C18 C17 C7 109.3(4) . . ?
C6A C7A C17A 122.9(4) . . ?
C6A C7A C8A 117.2(4) . . ?
C8A C7A C17A 119.9(4) . . ?
C8A C9A C21A 121.8(4) . . ?
C8A C9A C10A 116.7(4) . . ?
C10A C9A C21A 121.4(4) . . ?
C21A C22A H22D 109.5 . . ?
C21A C22A H22E 109.5 . . ?
C21A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C21A C23A H23D 109.5 . . ?
C21A C23A H23E 109.5 . . ?
C21A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C11A C12A H12A 120.1 . . ?
C13A C12A C11A 119.8(5) . . ?
C13A C12A H12A 120.1 . . ?
O1A C10A C5A 120.0(4) . . ?
O1A C10A C9A 118.9(4) . . ?
C9A C10A C5A 121.1(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16A C15A C29A 119.9(4) . . ?
C14A C15A C16A 117.4(4) . . ?
C14A C15A C29A 122.7(5) . . ?
C15A C14A H14A 117.9 . . ?
C15A C14A C13A 124.3(5) . . ?
C13A C14A H14A 117.9 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(5) . . ?
C13 C12 H12 120.2 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C15 C14 H14 117.7 . . ?
C15 C14 C13 124.6(5) . . ?
C13 C14 H14 117.7 . . ?
C13A C25A C28A 109.0(5) . . ?
C26A C25A C13A 109.3(5) . . ?
C26A C25A C28A 108.9(5) . . ?
C27A C25A C13A 112.1(5) . . ?
C27A C25A C28A 109.2(5) . . ?
C27A C25A C26A 108.4(5) . . ?
N3A C63A H63D 109.5 . . ?
N3A C63A H63E 109.5 . . ?
N3A C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C7 C8 H8 118.0 . . ?
C9 C8 C7 124.0(4) . . ?
C9 C8 H8 118.0 . . ?
C12A C13A C14A 117.6(5) . . ?
C12A C13A C25A 121.8(5) . . ?
C14A C13A C25A 120.5(5) . . ?
N3 C63 H63A 109.5 . . ?
N3 C63 H63B 109.5 . . ?
N3 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C29A C31A H31D 109.5 . . ?
C29A C31A H31E 109.5 . . ?
C29A C31A H31F 109.5 . . ?
C21A C24A H24D 109.5 . . ?
C21A C24A H24E 109.5 . . ?
C21A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C15 C29 C31 109.9(4) . . ?
C15 C29 C30 111.1(5) . . ?
C31 C29 C30 106.9(5) . . ?
C32 C29 C15 110.2(4) . . ?
C32 C29 C31 111.4(5) . . ?
C32 C29 C30 107.3(5) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C13 C14 117.4(5) . . ?
C12 C13 C25 121.6(5) . . ?
C14 C13 C25 120.9(5) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C29A C32A H32D 109.5 . . ?
C29A C32A H32E 109.5 . . ?
C29A C32A H32F 109.5 . . ?
C15A C29A C31A 109.7(4) . . ?
C15A C29A C32A 110.3(4) . . ?
C32A C29A C31A 109.9(4) . . ?
C30A C29A C15A 111.4(4) . . ?
C30A C29A C31A 107.5(5) . . ?
C30A C29A C32A 108.0(5) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C20A H20D 109.5 . . ?
C17A C20A H20E 109.5 . . ?
C17A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25A C28A H28D 109.5 . . ?
C25A C28A H28E 109.5 . . ?
C25A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C13 C25 C26 111.8(6) . . ?
C27 C25 C13 113.1(6) . . ?
C27 C25 C28 109.6(6) . . ?
C27 C25 C26 111.8(6) . . ?
C28 C25 C13 109.1(5) . . ?
C28 C25 C26 100.7(7) . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25A C27A H27D 109.5 . . ?
C25A C27A H27E 109.5 . . ?
C25A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C104 C105 H105 119.2 . . ?
C100 C105 H105 119.2 . . ?
C100 C105 C104 121.6(10) . . ?
C105 C104 H104 118.4 . . ?
C103 C104 C105 123.3(12) . . ?
C103 C104 H104 118.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C103 C102 H102 117.4 . . ?
C103 C102 C101 125.2(13) . . ?
C101 C102 H102 117.4 . . ?
C104 C103 H103 122.0 . . ?
C102 C103 C104 116.0(14) . . ?
C102 C103 H103 122.0 . . ?
C102 C101 H101 122.1 . . ?
C102 C101 C100 115.8(11) . . ?
C100 C101 H101 122.1 . . ?
C105 C100 C101 117.9(11) . . ?
C105 C100 H100 121.0 . . ?
C101 C100 H100 121.0 . . ?

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 O1 C10 C5 -39.3(7) . . . . ?
Mo1 O1 C10 C9 142.0(4) . . . . ?
Mo1 O2 C16 C11 -9.7(9) . . . . ?
Mo1 O2 C16 C15 170.0(4) . . . . ?
Mo1 C1 C2 N3 172.6(3) . . . . ?
Mo1 C1 C2 C5 -11.4(7) . . . . ?
Mo1A O2A C16A C11A -28.0(7) . . . . ?
Mo1A O2A C16A C15A 153.0(4) . . . . ?
Mo1A O1A C10A C5A -41.9(6) . . . . ?
Mo1A O1A C10A C9A 139.1(4) . . . . ?
Mo1A C1A C2A N3A -174.2(3) . . . . ?
Mo1A C1A C2A C5A 0.3(6) . . . . ?
O2A C16A C15A C14A 178.2(4) . . . . ?
O2A C16A C15A C29A -2.2(7) . . . . ?
O1 C10 C9 C21 0.1(7) . . . . ?
O1 C10 C9 C8 -177.8(4) . . . . ?
O2 C16 C15 C14 -179.1(4) . . . . ?
O2 C16 C15 C29 0.4(7) . . . . ?
N1A N2A N3A C2A 0.3(4) . . . . ?
N1A N2A N3A C63A -173.7(3) . . . . ?
N1A C1A C2A N3A -0.4(4) . . . . ?
N1A C1A C2A C5A 174.1(4) . . . . ?
N1A C11A C16A O2A -0.9(6) . . . . ?
N1A C11A C16A C15A 178.1(4) . . . . ?
N1A C11A C12A C13A -177.0(4) . . . . ?
N2A N1A C1A Mo1A 174.6(3) . . . . ?
N2A N1A C1A C2A 0.6(5) . . . . ?
N2A N1A C11A C16A -165.6(4) . . . . ?
N2A N1A C11A C12A 11.2(6) . . . . ?
N2A N3A C2A C1A 0.1(5) . . . . ?
N2A N3A C2A C5A -174.3(4) . . . . ?
N3A C2A C5A C6A 5.5(7) . . . . ?
N3A C2A C5A C10A 179.9(4) . . . . ?
N1 N2 N3 C2 -0.5(5) . . . . ?
N1 N2 N3 C63 176.5(4) . . . . ?
N1 C1 C2 N3 -2.6(5) . . . . ?
N1 C1 C2 C5 173.5(4) . . . . ?
N1 C11 C16 O2 -2.9(7) . . . . ?
N1 C11 C16 C15 177.4(4) . . . . ?
N1 C11 C12 C13 -177.1(4) . . . . ?
N2 N1 C1 Mo1 -172.6(3) . . . . ?
N2 N1 C1 C2 2.5(5) . . . . ?
N2 N1 C11 C16 -175.4(4) . . . . ?
N2 N1 C11 C12 2.0(6) . . . . ?
N2 N3 C2 C5 -174.0(4) . . . . ?
N2 N3 C2 C1 2.0(5) . . . . ?
C5 C10 C9 C21 -178.6(4) . . . . ?
C5 C10 C9 C8 3.5(7) . . . . ?
C10 C5 C2 N3 -165.8(4) . . . . ?
C10 C5 C2 C1 19.0(7) . . . . ?
C10 C5 C6 C7 2.9(7) . . . . ?
C10 C9 C8 C7 1.0(7) . . . . ?
C1A N1A N2A N3A -0.6(5) . . . . ?
C1A N1A C11A C16A 13.5(7) . . . . ?
C1A N1A C11A C12A -169.7(4) . . . . ?
C1A C2A C5A C6A -167.7(4) . . . . ?
C1A C2A C5A C10A 6.7(6) . . . . ?
C1 N1 N2 N3 -1.3(5) . . . . ?
C1 N1 C11 C16 -0.2(7) . . . . ?
C1 N1 C11 C12 177.2(4) . . . . ?
C2 C5 C10 O1 1.1(6) . . . . ?
C2 C5 C10 C9 179.8(4) . . . . ?
C2 C5 C6 C7 177.4(4) . . . . ?
C11A N1A N2A N3A 178.6(3) . . . . ?
C11A N1A C1A Mo1A -4.5(6) . . . . ?
C11A N1A C1A C2A -178.5(4) . . . . ?
C11A C16A C15A C14A -0.8(7) . . . . ?
C11A C16A C15A C29A 178.8(4) . . . . ?
C11A C12A C13A C14A -1.1(7) . . . . ?
C11A C12A C13A C25A -179.8(5) . . . . ?
C2A C5A C6A C7A 173.1(4) . . . . ?
C2A C5A C10A O1A 8.2(6) . . . . ?
C2A C5A C10A C9A -172.8(4) . . . . ?
C5A C6A C7A C17A -176.7(4) . . . . ?
C5A C6A C7A C8A -0.2(6) . . . . ?
C21 C9 C8 C7 -177.0(4) . . . . ?
C21A C9A C10A O1A -5.7(6) . . . . ?
C21A C9A C10A C5A 175.2(4) . . . . ?
C11 N1 N2 N3 174.5(4) . . . . ?
C11 N1 C1 Mo1 11.9(7) . . . . ?
C11 N1 C1 C2 -172.9(4) . . . . ?
C11 C16 C15 C14 0.6(7) . . . . ?
C11 C16 C15 C29 -179.9(5) . . . . ?
C11 C12 C13 C14 -1.1(7) . . . . ?
C11 C12 C13 C25 -178.4(5) . . . . ?
C16 C11 C12 C13 0.1(8) . . . . ?
C16 C15 C14 C13 -1.7(8) . . . . ?
C16 C15 C29 C31 -62.1(6) . . . . ?
C16 C15 C29 C32 61.0(6) . . . . ?
C16 C15 C29 C30 179.9(5) . . . . ?
C6 C5 C10 O1 175.9(4) . . . . ?
C6 C5 C10 C9 -5.4(7) . . . . ?
C6 C5 C2 N3 19.7(8) . . . . ?
C6 C5 C2 C1 -155.5(5) . . . . ?
C6 C7 C17 C19 62.9(6) . . . . ?
C6 C7 C17 C20 -176.7(5) . . . . ?
C6 C7 C17 C18 -56.2(6) . . . . ?
C6 C7 C8 C9 -3.3(7) . . . . ?
C6A C5A C10A O1A -177.1(4) . . . . ?
C6A C5A C10A C9A 1.9(6) . . . . ?
C15 C14 C13 C12 1.9(8) . . . . ?
C15 C14 C13 C25 179.2(5) . . . . ?
C16A C11A C12A C13A -0.4(7) . . . . ?
C16A C15A C14A C13A -0.8(8) . . . . ?
C16A C15A C29A C31A -60.0(6) . . . . ?
C16A C15A C29A C32A 61.2(6) . . . . ?
C16A C15A C29A C30A -178.8(5) . . . . ?
C8A C9A C10A O1A 177.8(4) . . . . ?
C8A C9A C10A C5A -1.3(6) . . . . ?
C17 C7 C6 C5 -178.5(4) . . . . ?
C17 C7 C8 C9 176.5(5) . . . . ?
C7A C8A C9A C21A -176.6(4) . . . . ?
C7A C8A C9A C10A -0.2(7) . . . . ?
C9A C8A C7A C17A 177.5(4) . . . . ?
C9A C8A C7A C6A 0.9(7) . . . . ?
C22A C21A C9A C8A 115.3(5) . . . . ?
C22A C21A C9A C10A -61.0(6) . . . . ?
C23A C21A C9A C8A -122.6(5) . . . . ?
C23A C21A C9A C10A 61.1(6) . . . . ?
C12A C11A C16A O2A -177.6(4) . . . . ?
C12A C11A C16A C15A 1.4(7) . . . . ?
C10A C5A C6A C7A -1.2(6) . . . . ?
C22 C21 C9 C10 -65.8(6) . . . . ?
C22 C21 C9 C8 112.1(5) . . . . ?
C15A C14A C13A C12A 1.7(8) . . . . ?
C15A C14A C13A C25A -179.6(5) . . . . ?
C14A C15A C29A C31A 119.6(5) . . . . ?
C14A C15A C29A C32A -119.2(5) . . . . ?
C14A C15A C29A C30A 0.8(7) . . . . ?
C23 C21 C9 C10 175.2(4) . . . . ?
C23 C21 C9 C8 -6.9(6) . . . . ?
C12 C11 C16 O2 179.8(4) . . . . ?
C12 C11 C16 C15 0.1(7) . . . . ?
C12 C13 C25 C27 -155.2(6) . . . . ?
C12 C13 C25 C28 82.5(7) . . . . ?
C12 C13 C25 C26 -28.0(8) . . . . ?
C24 C21 C9 C10 55.5(6) . . . . ?
C24 C21 C9 C8 -126.7(5) . . . . ?
C14 C15 C29 C31 117.4(6) . . . . ?
C14 C15 C29 C32 -119.5(6) . . . . ?
C14 C15 C29 C30 -0.7(7) . . . . ?
C14 C13 C25 C27 27.6(8) . . . . ?
C14 C13 C25 C28 -94.7(7) . . . . ?
C14 C13 C25 C26 154.8(6) . . . . ?
C63A N3A C2A C1A 172.6(4) . . . . ?
C63A N3A C2A C5A -1.8(7) . . . . ?
C8 C7 C6 C5 1.3(7) . . . . ?
C8 C7 C17 C19 -116.9(5) . . . . ?
C8 C7 C17 C20 3.5(7) . . . . ?
C8 C7 C17 C18 124.0(5) . . . . ?
C63 N3 C2 C5 9.8(8) . . . . ?
C63 N3 C2 C1 -174.3(5) . . . . ?
C24A C21A C9A C8A -2.9(6) . . . . ?
C24A C21A C9A C10A -179.2(4) . . . . ?
C29 C15 C14 C13 178.8(5) . . . . ?
C29A C15A C14A C13A 179.6(5) . . . . ?
C18A C17A C7A C6A -5.7(7) . . . . ?
C18A C17A C7A C8A 177.9(5) . . . . ?
C20A C17A C7A C6A -125.9(5) . . . . ?
C20A C17A C7A C8A 57.6(6) . . . . ?
C19A C17A C7A C6A 114.9(5) . . . . ?
C19A C17A C7A C8A -61.5(6) . . . . ?
C28A C25A C13A C12A 109.6(6) . . . . ?
C28A C25A C13A C14A -69.1(7) . . . . ?
C26A C25A C13A C12A -131.5(5) . . . . ?
C26A C25A C13A C14A 49.9(7) . . . . ?
C27A C25A C13A C12A -11.4(7) . . . . ?
C27A C25A C13A C14A 170.0(5) . . . . ?
C105 C104 C103 C102 3.6(16) . . . . ?
C104 C105 C100 C101 -1.5(13) . . . . ?
C102 C101 C100 C105 1.0(13) . . . . ?
C103 C102 C101 C100 2.0(17) . . . . ?
C101 C102 C103 C104 -4.2(18) . . . . ?
C100 C105 C104 C103 -0.9(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bip466
_database_code_depnum_ccdc_archive 'CCDC 2383971'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2024-09-13 deposited with the CCDC.	2025-01-27 downloaded from the CCDC.
;
_audit_creation_date             2024-09-13
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H42 Mo N2 O4, 0.5[C4H10O]'
_chemical_formula_sum            'C33 H47 Mo N2 O4.50'
_chemical_formula_weight         639.66
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   15.096(3)
_cell_length_b                   15.209(3)
_cell_length_c                   43.452(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.09(3)
_cell_angle_gamma                90
_cell_volume                     9977(3)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    16141
_cell_measurement_temperature    123
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.938
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1292 before and 0.0559 after correction.
The Ratio of minimum to maximum transmission is 0.9210.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4044
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            98369
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.414
_diffrn_reflns_theta_min         2.304
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16141
_reflns_number_total             20423
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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  (Sheldrick, 2015)'
_refine_diff_density_max         1.212
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1063
_refine_ls_number_reflns         20423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0379P)²+15.8211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0990
_refine_special_details          ?
_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:
 C6A(H6A), C6(H6), C2A(H2A), C2(H2), C3(H3), C12A(H12A), C8A(H8A), C3B(H3B),
 C3A(H3A), C8(H8), C2B(H2B), C12B(H12B), C14B(H14B), C14A(H14A), C14(H14),
 C12(H12), C6B(H6B), C8B(H8B)
2.b Idealised Me refined as rotating group:
 C23(H23D,H23E,H23F), C31B(H31G,H31H,H31I), C19A(H19A,H19B,H19C), C24A(H24A,
 H24B,H24C), C23A(H23A,H23B,H23C), C20A(H20A,H20B,H20C), C30B(H30G,H30H,H30I),
 C24(H24D,H24E,H24F), C18A(H18A,H18B,H18C), C22A(H22A,H22B,H22C), C32B(H32G,
 H32H,H32I), C30(H30D,H30E,H30F), C27B(H27G,H27H,H27I), C22(H22D,H22E,H22F),
 C30A(H30A,H30B,H30C), C31A(H31A,H31B,H31C), C24B(H24G,H24H,H24I), C26B(H26G,
 H26H,H26I), C19(H19D,H19E,H19F), C23B(H23G,H23H,H23I), C32(H32D,H32E,H32F),
 C18(H18D,H18E,H18F), C31(H31D,H31E,H31F), C32A(H32A,H32B,H32C), C26(H26D,H26E,
 H26F), C20(H20D,H20E,H20F), C28A(H28A,H28B,H28C), C20B(H20G,H20H,H20I),
 C28B(H28G,H28H,H28I), C19B(H19G,H19H,H19I), C22B(H22G,H22H,H22I), C26A(H26A,
 H26B,H26C), C27A(H27A,H27B,H27C), C28(H28D,H28E,H28F), C27(H27D,H27E,H27F),
 C18B(H18G,H18H,H18I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Mo2 Mo 0.36238(2) 0.66332(2) 0.69389(2) 0.01518(6) Uani 1 1 d . . . . .
Mo1 Mo 0.80726(2) 0.59545(2) 0.45759(2) 0.01842(7) Uani 1 1 d . . . . .
Mo3 Mo 0.82055(2) 0.61301(2) 0.61262(2) 0.01754(7) Uani 1 1 d . . . . .
O1A O 0.40834(12) 0.57076(13) 0.66809(4) 0.0182(4) Uani 1 1 d . . . . .
O2A O 0.27716(13) 0.75106(14) 0.70613(5) 0.0238(5) Uani 1 1 d . . . . .
O1B O 0.78816(15) 0.73245(15) 0.60250(5) 0.0308(5) Uani 1 1 d . . . . .
O2 O 0.73502(14) 0.49346(14) 0.46184(5) 0.0275(5) Uani 1 1 d . . . . .
O2B O 0.82840(14) 0.51069(14) 0.63841(4) 0.0257(5) Uani 1 1 d . . . . .
O009 O 0.37261(15) 0.61493(14) 0.72910(4) 0.0261(5) Uani 1 1 d . . . . .
O1 O 0.89775(16) 0.67829(14) 0.46829(5) 0.0296(5) Uani 1 1 d . . . . .
O10A O 0.44611(14) 0.73464(14) 0.68598(5) 0.0290(5) Uani 1 1 d . . . . .
N1 N 0.92639(16) 0.57028(16) 0.51898(5) 0.0179(5) Uani 1 1 d . . . . .
O10 O 0.85476(15) 0.56507(15) 0.42342(5) 0.0288(5) Uani 1 1 d . . . . .
O00E O 0.77222(14) 0.56126(15) 0.58230(5) 0.0291(5) Uani 1 1 d . . . . .
N1A N 0.23292(15) 0.55005(15) 0.65077(5) 0.0149(5) Uani 1 1 d . . . . .
N2A N 0.16779(16) 0.67211(15) 0.66298(5) 0.0172(5) Uani 1 1 d . . . . .
O10B O 0.93170(13) 0.63001(17) 0.60740(5) 0.0311(5) Uani 1 1 d . . . . .
N2B N 0.74552(16) 0.61504(16) 0.68233(5) 0.0190(5) Uani 1 1 d . . . . .
O11 O 0.72508(16) 0.66965(15) 0.45258(5) 0.0353(6) Uani 1 1 d . . . . .
N2 N 0.82805(16) 0.46650(16) 0.51606(5) 0.0186(5) Uani 1 1 d . . . . .
N1B N 0.68782(17) 0.72057(17) 0.65520(6) 0.0248(6) Uani 1 1 d . . . . .
C5A C 0.29300(18) 0.47724(19) 0.65018(6) 0.0153(6) Uani 1 1 d . . . . .
C6A C 0.26221(19) 0.39471(19) 0.64133(6) 0.0161(6) Uani 1 1 d . . . . .
H6A H 0.202119 0.387645 0.635305 0.019 Uiso 1 1 calc R U . . .
C6 C 1.03497(19) 0.6783(2) 0.53721(6) 0.0202(6) Uani 1 1 d . . . . .
H6 H 1.045558 0.642453 0.554738 0.024 Uiso 1 1 calc R U . . .
C9 C 1.00105(19) 0.78471(19) 0.48576(6) 0.0184(6) Uani 1 1 d . . . . .
C1A C 0.24469(18) 0.62654(19) 0.66658(6) 0.0157(6) Uani 1 1 d . . . . .
C2A C 0.14924(18) 0.5482(2) 0.63780(6) 0.0183(6) Uani 1 1 d . . . . .
H2A H 0.125144 0.502287 0.625567 0.022 Uiso 1 1 calc R U . . .
C7A C 0.31850(19) 0.32294(19) 0.64126(6) 0.0168(6) Uani 1 1 d . . . . .
C10A C 0.38019(19) 0.49003(19) 0.65936(6) 0.0171(6) Uani 1 1 d . . . . .
C2 C 0.9471(2) 0.50841(19) 0.54141(6) 0.0198(6) Uani 1 1 d . . . . .
H2 H 0.995288 0.511011 0.555489 0.024 Uiso 1 1 calc R U . . .
C11A C 0.15087(19) 0.75949(19) 0.67371(6) 0.0189(6) Uani 1 1 d . . . . .
C5 C 0.97361(19) 0.65125(19) 0.51521(6) 0.0173(6) Uani 1 1 d . . . . .
C10 C 0.9562(2) 0.7041(2) 0.48963(6) 0.0194(6) Uani 1 1 d . . . . .
C1B C 0.74555(19) 0.6529(2) 0.65370(7) 0.0212(7) Uani 1 1 d . . . . .
C3 C 0.8865(2) 0.4445(2) 0.53942(6) 0.0212(7) Uani 1 1 d . . . . .
H3 H 0.884037 0.393165 0.551834 0.025 Uiso 1 1 calc R U . . .
C12A C 0.0772(2) 0.8047(2) 0.66295(7) 0.0224(7) Uani 1 1 d . . . . .
H12A H 0.038277 0.777073 0.648730 0.027 Uiso 1 1 calc R U . . .
C11B C 0.78848(19) 0.5348(2) 0.69089(6) 0.0188(6) Uani 1 1 d . . . . .
C1 C 0.8535(2) 0.54384(19) 0.50276(6) 0.0179(6) Uani 1 1 d . . . . .
C8A C 0.40704(19) 0.3378(2) 0.64982(6) 0.0200(6) Uani 1 1 d . . . . .
H8A H 0.446772 0.289435 0.649297 0.024 Uiso 1 1 calc R U . . .
C3B C 0.6873(2) 0.6608(2) 0.70133(7) 0.0231(7) Uani 1 1 d . . . . .
H3B H 0.674832 0.647995 0.722282 0.028 Uiso 1 1 calc R U . . .
C29B C 0.90148(19) 0.3418(2) 0.64993(6) 0.0197(6) Uani 1 1 d . . . . .
C3A C 0.10849(19) 0.62289(19) 0.64561(6) 0.0194(6) Uani 1 1 d . . . . .
H3A H 0.049730 0.639311 0.640276 0.023 Uiso 1 1 calc R U . . .
C9A C 0.43991(19) 0.4186(2) 0.65897(6) 0.0190(6) Uani 1 1 d . . . . .
C16A C 0.20896(19) 0.79779(19) 0.69459(6) 0.0185(6) Uani 1 1 d . . . . .
C8 C 1.06201(19) 0.8076(2) 0.50817(6) 0.0197(6) Uani 1 1 d . . . . .
H8 H 1.093094 0.861489 0.505862 0.024 Uiso 1 1 calc R U . . .
C21A C 0.53717(19) 0.4318(2) 0.66820(7) 0.0223(7) Uani 1 1 d . . . . .
C2B C 0.6521(2) 0.7260(2) 0.68466(7) 0.0251(7) Uani 1 1 d . . . . .
H2B H 0.610451 0.768336 0.691650 0.030 Uiso 1 1 calc R U . . .
C10B C 0.7140(2) 0.7792(2) 0.60383(7) 0.0248(7) Uani 1 1 d . . . . .
C21 C 0.9830(2) 0.84323(19) 0.45749(6) 0.0203(6) Uani 1 1 d . . . . .
C15B C 0.86189(18) 0.4004(2) 0.67537(6) 0.0183(6) Uani 1 1 d . . . . .
C23 C 0.8852(2) 0.8707(2) 0.45635(7) 0.0249(7) Uani 1 1 d . . . . .
H23D H 0.870950 0.905490 0.474678 0.037 Uiso 1 1 calc R U . . .
H23E H 0.847754 0.818154 0.455770 0.037 Uiso 1 1 calc R U . . .
H23F H 0.874537 0.906166 0.437872 0.037 Uiso 1 1 calc R U . . .
C12B C 0.7857(2) 0.5054(2) 0.72112(6) 0.0227(7) Uani 1 1 d . . . . .
H12B H 0.759981 0.541515 0.736537 0.027 Uiso 1 1 calc R U . . .
C31B C 0.9815(2) 0.3884(2) 0.63525(7) 0.0249(7) Uani 1 1 d . . . . .
H31G H 0.962170 0.443920 0.625968 0.037 Uiso 1 1 calc R U . . .
H31H H 1.007203 0.350587 0.619326 0.037 Uiso 1 1 calc R U . . .
H31I H 1.026160 0.400393 0.651103 0.037 Uiso 1 1 calc R U . . .
C16B C 0.82720(19) 0.4833(2) 0.66788(6) 0.0191(6) Uani 1 1 d . . . . .
C15A C 0.1946(2) 0.8849(2) 0.70456(6) 0.0229(7) Uani 1 1 d . . . . .
C11 C 0.7482(2) 0.41868(19) 0.50951(6) 0.0195(6) Uani 1 1 d . . . . .
C14B C 0.85754(19) 0.3730(2) 0.70583(6) 0.0214(7) Uani 1 1 d . . . . .
H14B H 0.881158 0.317102 0.711102 0.026 Uiso 1 1 calc R U . . .
C14A C 0.1205(2) 0.9277(2) 0.69299(7) 0.0267(7) Uani 1 1 d . . . . .
H14A H 0.110389 0.986702 0.699253 0.032 Uiso 1 1 calc R U . . .
C7 C 1.08052(19) 0.7561(2) 0.53397(6) 0.0206(6) Uani 1 1 d . . . . .
C19A C 0.1894(2) 0.2278(2) 0.62413(8) 0.0265(7) Uani 1 1 d . . . . .
H19A H 0.153596 0.247804 0.641555 0.040 Uiso 1 1 calc R U . . .
H19B H 0.172731 0.167441 0.618739 0.040 Uiso 1 1 calc R U . . .
H19C H 0.179174 0.266399 0.606425 0.040 Uiso 1 1 calc R U . . .
C17A C 0.2876(2) 0.2304(2) 0.63297(7) 0.0205(6) Uani 1 1 d . . . . .
C13A C 0.0597(2) 0.8894(2) 0.67266(7) 0.0254(7) Uani 1 1 d . . . . .
C16 C 0.7012(2) 0.4366(2) 0.48252(7) 0.0209(6) Uani 1 1 d . . . . .
C29A C 0.2594(2) 0.9305(2) 0.72670(7) 0.0291(7) Uani 1 1 d . . . . .
C14 C 0.5924(2) 0.3323(2) 0.49767(7) 0.0267(7) Uani 1 1 d . . . . .
H14 H 0.538234 0.302355 0.493811 0.032 Uiso 1 1 calc R U . . .
C5B C 0.6584(2) 0.7729(2) 0.62908(7) 0.0300(8) Uani 1 1 d . . . . .
C12 C 0.7168(2) 0.3563(2) 0.53016(7) 0.0244(7) Uani 1 1 d . . . . .
H12 H 0.749090 0.344628 0.548494 0.029 Uiso 1 1 calc R U . . .
C24A C 0.5435(2) 0.4620(2) 0.70203(7) 0.0278(7) Uani 1 1 d . . . . .
H24A H 0.516934 0.520503 0.704110 0.042 Uiso 1 1 calc R U . . .
H24B H 0.605853 0.464444 0.708286 0.042 Uiso 1 1 calc R U . . .
H24C H 0.511737 0.420294 0.715195 0.042 Uiso 1 1 calc R U . . .
C23A C 0.5804(2) 0.4986(2) 0.64648(7) 0.0267(7) Uani 1 1 d . . . . .
H23A H 0.568379 0.481926 0.625097 0.040 Uiso 1 1 calc R U . . .
H23B H 0.644574 0.499365 0.650006 0.040 Uiso 1 1 calc R U . . .
H23C H 0.556032 0.557207 0.650463 0.040 Uiso 1 1 calc R U . . .
C13B C 0.81985(19) 0.4244(2) 0.72904(6) 0.0227(7) Uani 1 1 d . . . . .
C20A C 0.3417(2) 0.1961(2) 0.60521(7) 0.0256(7) Uani 1 1 d . . . . .
H20A H 0.321623 0.136762 0.599815 0.038 Uiso 1 1 calc R U . . .
H20B H 0.404692 0.194381 0.610667 0.038 Uiso 1 1 calc R U . . .
H20C H 0.333045 0.235356 0.587582 0.038 Uiso 1 1 calc R U . . .
C30B C 0.8299(2) 0.3214(2) 0.62577(7) 0.0277(7) Uani 1 1 d . . . . .
H30G H 0.777809 0.296432 0.635957 0.042 Uiso 1 1 calc R U . . .
H30H H 0.853142 0.279136 0.610803 0.042 Uiso 1 1 calc R U . . .
H30I H 0.813132 0.375780 0.615132 0.042 Uiso 1 1 calc R U . . .
C24 C 1.0394(2) 0.9269(2) 0.45793(7) 0.0242(7) Uani 1 1 d . . . . .
H24D H 1.025791 0.962502 0.439731 0.036 Uiso 1 1 calc R U . . .
H24E H 1.102323 0.910976 0.457777 0.036 Uiso 1 1 calc R U . . .
H24F H 1.026236 0.960746 0.476556 0.036 Uiso 1 1 calc R U . . .
C18A C 0.3016(2) 0.1692(2) 0.66072(7) 0.0274(7) Uani 1 1 d . . . . .
H18A H 0.269801 0.192596 0.678575 0.041 Uiso 1 1 calc R U . . .
H18B H 0.364958 0.165425 0.665473 0.041 Uiso 1 1 calc R U . . .
H18C H 0.278942 0.110427 0.655794 0.041 Uiso 1 1 calc R U . . .
C22A C 0.5902(2) 0.3463(2) 0.66571(8) 0.0325(8) Uani 1 1 d . . . . .
H22A H 0.564072 0.301810 0.679250 0.049 Uiso 1 1 calc R U . . .
H22B H 0.651682 0.357127 0.671876 0.049 Uiso 1 1 calc R U . . .
H22C H 0.588702 0.325270 0.644395 0.049 Uiso 1 1 calc R U . . .
C6B C 0.5767(2) 0.8157(2) 0.63007(8) 0.0303(8) Uani 1 1 d . . . . .
H6B H 0.539784 0.809360 0.647625 0.036 Uiso 1 1 calc R U . . .
C32B C 0.9350(2) 0.2540(2) 0.66290(7) 0.0276(7) Uani 1 1 d . . . . .
H32G H 0.981489 0.265124 0.678156 0.041 Uiso 1 1 calc R U . . .
H32H H 0.958989 0.218125 0.646133 0.041 Uiso 1 1 calc R U . . .
H32I H 0.885774 0.222633 0.672681 0.041 Uiso 1 1 calc R U . . .
C13 C 0.6388(2) 0.3110(2) 0.52432(7) 0.0272(7) Uani 1 1 d . . . . .
C30 C 0.6162(2) 0.4002(3) 0.41812(7) 0.0355(8) Uani 1 1 d . . . . .
H30D H 0.669331 0.437246 0.417468 0.053 Uiso 1 1 calc R U . . .
H30E H 0.578683 0.413222 0.400276 0.053 Uiso 1 1 calc R U . . .
H30F H 0.633678 0.338154 0.417655 0.053 Uiso 1 1 calc R U . . .
C29 C 0.5644(2) 0.4191(2) 0.44794(8) 0.0299(8) Uani 1 1 d . . . . .
C27B C 0.7146(2) 0.3876(2) 0.77157(7) 0.0310(8) Uani 1 1 d . . . . .
H27G H 0.689425 0.446924 0.770533 0.047 Uiso 1 1 calc R U . . .
H27H H 0.709249 0.364982 0.792598 0.047 Uiso 1 1 calc R U . . .
H27I H 0.682530 0.348860 0.757393 0.047 Uiso 1 1 calc R U . . .
C25B C 0.8125(2) 0.3908(2) 0.76246(7) 0.0307(8) Uani 1 1 d . . . . .
C22 C 1.0081(2) 0.7918(2) 0.42828(6) 0.0278(7) Uani 1 1 d . . . . .
H22D H 0.972481 0.738042 0.427046 0.042 Uiso 1 1 calc R U . . .
H22E H 1.071097 0.776225 0.429085 0.042 Uiso 1 1 calc R U . . .
H22F H 0.996818 0.828290 0.410114 0.042 Uiso 1 1 calc R U . . .
C9B C 0.6879(2) 0.8313(2) 0.57826(8) 0.0338(8) Uani 1 1 d . . . . .
C17 C 1.1484(2) 0.7888(2) 0.55728(7) 0.0253(7) Uani 1 1 d . . . . .
C8B C 0.6059(2) 0.8746(2) 0.58022(8) 0.0338(8) Uani 1 1 d . . . . .
H8B H 0.588070 0.910730 0.563477 0.041 Uiso 1 1 calc R U . . .
C15 C 0.6200(2) 0.3944(2) 0.47635(7) 0.0243(7) Uani 1 1 d . . . . .
C21B C 0.7451(2) 0.8396(2) 0.54978(8) 0.0318(8) Uani 1 1 d . . . . .
C7B C 0.5489(2) 0.8674(2) 0.60556(8) 0.0328(8) Uani 1 1 d . . . . .
C30A C 0.2672(3) 0.8784(2) 0.75700(7) 0.0354(8) Uani 1 1 d . . . . .
H30A H 0.209156 0.875694 0.767006 0.053 Uiso 1 1 calc R U . . .
H30B H 0.309568 0.907809 0.770673 0.053 Uiso 1 1 calc R U . . .
H30C H 0.287930 0.818686 0.752583 0.053 Uiso 1 1 calc R U . . .
C31A C 0.3514(2) 0.9382(2) 0.71138(8) 0.0376(9) Uani 1 1 d . . . . .
H31A H 0.374496 0.879286 0.707016 0.056 Uiso 1 1 calc R U . . .
H31B H 0.392116 0.968949 0.725302 0.056 Uiso 1 1 calc R U . . .
H31C H 0.346061 0.971301 0.692115 0.056 Uiso 1 1 calc R U . . .
C24B C 0.7482(2) 0.7494(2) 0.53282(8) 0.0379(9) Uani 1 1 d . . . . .
H24G H 0.773418 0.704828 0.546549 0.057 Uiso 1 1 calc R U . . .
H24H H 0.785122 0.754667 0.514374 0.057 Uiso 1 1 calc R U . . .
H24I H 0.688069 0.732087 0.526852 0.057 Uiso 1 1 calc R U . . .
C26B C 0.8622(2) 0.4542(3) 0.78389(7) 0.0462(11) Uani 1 1 d . . . . .
H26G H 0.924926 0.455994 0.778116 0.069 Uiso 1 1 calc R U . . .
H26H H 0.856785 0.433839 0.805206 0.069 Uiso 1 1 calc R U . . .
H26I H 0.836694 0.513204 0.782042 0.069 Uiso 1 1 calc R U . . .
C19 C 1.1646(3) 0.7217(3) 0.58288(8) 0.0421(10) Uani 1 1 d . . . . .
H19D H 1.186862 0.666899 0.573924 0.063 Uiso 1 1 calc R U . . .
H19E H 1.108857 0.710126 0.593707 0.063 Uiso 1 1 calc R U . . .
H19F H 1.208281 0.745090 0.597431 0.063 Uiso 1 1 calc R U . . .
C23B C 0.8401(3) 0.8655(3) 0.55739(8) 0.0482(11) Uani 1 1 d . . . . .
H23G H 0.840210 0.920863 0.568934 0.072 Uiso 1 1 calc R U . . .
H23H H 0.873641 0.873022 0.538274 0.072 Uiso 1 1 calc R U . . .
H23I H 0.867696 0.819271 0.569865 0.072 Uiso 1 1 calc R U . . .
C32 C 0.5388(2) 0.5165(2) 0.44927(9) 0.0431(10) Uani 1 1 d . . . . .
H32D H 0.592507 0.552670 0.449321 0.065 Uiso 1 1 calc R U . . .
H32E H 0.504841 0.527827 0.468066 0.065 Uiso 1 1 calc R U . . .
H32F H 0.502558 0.531378 0.431265 0.065 Uiso 1 1 calc R U . . .
C25 C 0.6072(2) 0.2396(2) 0.54668(8) 0.0347(8) Uani 1 1 d . . . . .
C18 C 1.2378(2) 0.8068(3) 0.54138(8) 0.0377(9) Uani 1 1 d . . . . .
H18D H 1.282127 0.823027 0.556878 0.057 Uiso 1 1 calc R U . . .
H18E H 1.230934 0.854965 0.526599 0.057 Uiso 1 1 calc R U . . .
H18F H 1.257327 0.753674 0.530541 0.057 Uiso 1 1 calc R U . . .
C31 C 0.4784(2) 0.3653(3) 0.44628(9) 0.0448(10) Uani 1 1 d . . . . .
H31D H 0.443637 0.384067 0.428388 0.067 Uiso 1 1 calc R U . . .
H31E H 0.443893 0.374684 0.465071 0.067 Uiso 1 1 calc R U . . .
H31F H 0.492868 0.302697 0.444312 0.067 Uiso 1 1 calc R U . . .
C32A C 0.2286(3) 1.0238(2) 0.73498(8) 0.0379(9) Uani 1 1 d . . . . .
H32A H 0.224669 1.059335 0.716224 0.057 Uiso 1 1 calc R U . . .
H32B H 0.271286 1.050554 0.749184 0.057 Uiso 1 1 calc R U . . .
H32C H 0.170328 1.020924 0.744818 0.057 Uiso 1 1 calc R U . . .
C25A C -0.0216(3) 0.9414(2) 0.66171(8) 0.0374(9) Uani 1 1 d . . . . .
C17B C 0.4610(3) 0.9165(3) 0.60728(9) 0.0416(9) Uani 1 1 d . . . . .
C26 C 0.5974(3) 0.2778(3) 0.57940(8) 0.0434(10) Uani 1 1 d . . . . .
H26D H 0.552010 0.323930 0.579283 0.065 Uiso 1 1 calc R U . . .
H26E H 0.654059 0.302885 0.586058 0.065 Uiso 1 1 calc R U . . .
H26F H 0.579802 0.231005 0.593627 0.065 Uiso 1 1 calc R U . . .
C20 C 1.1155(3) 0.8740(3) 0.57209(9) 0.0455(10) Uani 1 1 d . . . . .
H20D H 1.059294 0.862866 0.582653 0.068 Uiso 1 1 calc R U . . .
H20E H 1.106643 0.918658 0.556136 0.068 Uiso 1 1 calc R U . . .
H20F H 1.159500 0.894942 0.586991 0.068 Uiso 1 1 calc R U . . .
C28A C -0.0680(3) 0.9833(3) 0.68961(9) 0.0451(10) Uani 1 1 d . . . . .
H28A H -0.027335 1.024286 0.699785 0.068 Uiso 1 1 calc R U . . .
H28B H -0.085318 0.937091 0.704133 0.068 Uiso 1 1 calc R U . . .
H28C H -0.120835 1.015066 0.682683 0.068 Uiso 1 1 calc R U . . .
C20B C 0.3874(2) 0.8565(3) 0.61808(10) 0.0491(11) Uani 1 1 d . . . . .
H20G H 0.379542 0.808582 0.603261 0.074 Uiso 1 1 calc R U . . .
H20H H 0.332230 0.890100 0.619732 0.074 Uiso 1 1 calc R U . . .
H20I H 0.402848 0.832044 0.638251 0.074 Uiso 1 1 calc R U . . .
C28B C 0.8521(3) 0.2985(3) 0.76655(8) 0.0507(12) Uani 1 1 d . . . . .
H28G H 0.822381 0.257462 0.752564 0.076 Uiso 1 1 calc R U . . .
H28H H 0.843660 0.279132 0.787849 0.076 Uiso 1 1 calc R U . . .
H28I H 0.915563 0.300142 0.761844 0.076 Uiso 1 1 calc R U . . .
C19B C 0.4333(3) 0.9553(3) 0.57620(9) 0.0528(11) Uani 1 1 d . . . . .
H19G H 0.475726 1.000832 0.570100 0.079 Uiso 1 1 calc R U . . .
H19H H 0.374096 0.981341 0.577993 0.079 Uiso 1 1 calc R U . . .
H19I H 0.432250 0.908733 0.560636 0.079 Uiso 1 1 calc R U . . .
C22B C 0.7072(3) 0.9070(3) 0.52673(9) 0.0618(14) Uani 1 1 d . . . . .
H22G H 0.646278 0.890676 0.521378 0.093 Uiso 1 1 calc R U . . .
H22H H 0.743641 0.907404 0.508092 0.093 Uiso 1 1 calc R U . . .
H22I H 0.707575 0.965594 0.536084 0.093 Uiso 1 1 calc R U . . .
C26A C 0.0084(3) 1.0151(3) 0.64013(9) 0.0557(12) Uani 1 1 d . . . . .
H26A H -0.042814 1.051099 0.634300 0.084 Uiso 1 1 calc R U . . .
H26B H 0.034912 0.989469 0.621618 0.084 Uiso 1 1 calc R U . . .
H26C H 0.052256 1.051954 0.650642 0.084 Uiso 1 1 calc R U . . .
C27A C -0.0879(3) 0.8830(3) 0.64483(11) 0.0618(14) Uani 1 1 d . . . . .
H27A H -0.108688 0.836604 0.658714 0.093 Uiso 1 1 calc R U . . .
H27B H -0.059273 0.856296 0.626894 0.093 Uiso 1 1 calc R U . . .
H27C H -0.138462 0.918532 0.638031 0.093 Uiso 1 1 calc R U . . .
C28 C 0.5156(3) 0.2041(3) 0.53807(10) 0.0675(15) Uani 1 1 d . . . . .
H28D H 0.495759 0.162537 0.553868 0.101 Uiso 1 1 calc R U . . .
H28E H 0.518931 0.173959 0.518165 0.101 Uiso 1 1 calc R U . . .
H28F H 0.473514 0.252940 0.536667 0.101 Uiso 1 1 calc R U . . .
C27 C 0.6754(4) 0.1676(3) 0.54794(11) 0.0718(16) Uani 1 1 d . . . . .
H27D H 0.733443 0.192956 0.552719 0.108 Uiso 1 1 calc R U . . .
H27E H 0.677915 0.137724 0.527980 0.108 Uiso 1 1 calc R U . . .
H27F H 0.659128 0.125180 0.563950 0.108 Uiso 1 1 calc R U . . .
C18B C 0.4722(3) 0.9933(3) 0.63066(11) 0.0687(14) Uani 1 1 d . . . . .
H18G H 0.488596 0.969488 0.650834 0.103 Uiso 1 1 calc R U . . .
H18H H 0.416296 1.025649 0.632381 0.103 Uiso 1 1 calc R U . . .
H18I H 0.518832 1.033121 0.623464 0.103 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Mo2 O1A 1.9294(19) . ?
Mo2 O2A 1.929(2) . ?
Mo2 O009 1.704(2) . ?
Mo2 O10A 1.701(2) . ?
Mo2 C1A 2.207(3) . ?
Mo1 O2 1.905(2) . ?
Mo1 O1 1.915(2) . ?
Mo1 O10 1.713(2) . ?
Mo1 O11 1.691(2) . ?
Mo1 C1 2.225(3) . ?
Mo3 O1B 1.932(2) . ?
Mo3 O2B 1.921(2) . ?
Mo3 O00E 1.699(2) . ?
Mo3 O10B 1.713(2) . ?
Mo3 C1B 2.201(3) . ?
O1A C10A 1.353(3) . ?
O2A C16A 1.347(4) . ?
O1B C10B 1.327(4) . ?
O2 C16 1.348(3) . ?
O2B C16B 1.347(3) . ?
O1 C10 1.338(4) . ?
N1 C2 1.390(4) . ?
N1 C5 1.432(4) . ?
N1 C1 1.366(4) . ?
N1A C5A 1.432(3) . ?
N1A C1A 1.362(4) . ?
N1A C2A 1.383(4) . ?
N2A C1A 1.361(4) . ?
N2A C11A 1.431(4) . ?
N2A C3A 1.389(4) . ?
N2B C1B 1.371(4) . ?
N2B C11B 1.431(4) . ?
N2B C3B 1.393(4) . ?
N2 C3 1.385(4) . ?
N2 C1 1.366(4) . ?
N2 C11 1.436(4) . ?
N1B C1B 1.350(4) . ?
N1B C2B 1.392(4) . ?
N1B C5B 1.455(4) . ?
C5A C6A 1.392(4) . ?
C5A C10A 1.388(4) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.383(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.392(4) . ?
C6 C7 1.376(4) . ?
C9 C10 1.410(4) . ?
C9 C8 1.383(4) . ?
C9 C21 1.541(4) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.335(4) . ?
C7A C8A 1.405(4) . ?
C7A C17A 1.526(4) . ?
C10A C9A 1.412(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.337(4) . ?
C11A C12A 1.389(4) . ?
C11A C16A 1.389(4) . ?
C5 C10 1.396(4) . ?
C3 H3 0.9500 . ?
C12A H12A 0.9500 . ?
C12A C13A 1.380(4) . ?
C11B C12B 1.388(4) . ?
C11B C16B 1.399(4) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.383(4) . ?
C3B H3B 0.9500 . ?
C3B C2B 1.338(4) . ?
C29B C15B 1.542(4) . ?
C29B C31B 1.540(4) . ?
C29B C30B 1.537(4) . ?
C29B C32B 1.534(4) . ?
C3A H3A 0.9500 . ?
C9A C21A 1.535(4) . ?
C16A C15A 1.410(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.395(4) . ?
C21A C24A 1.543(4) . ?
C21A C23A 1.534(4) . ?
C21A C22A 1.530(4) . ?
C2B H2B 0.9500 . ?
C10B C5B 1.385(4) . ?
C10B C9B 1.421(5) . ?
C21 C23 1.536(4) . ?
C21 C24 1.531(4) . ?
C21 C22 1.539(4) . ?
C15B C16B 1.403(4) . ?
C15B C14B 1.389(4) . ?
C23 H23D 0.9800 . ?
C23 H23E 0.9800 . ?
C23 H23F 0.9800 . ?
C12B H12B 0.9500 . ?
C12B C13B 1.379(4) . ?
C31B H31G 0.9800 . ?
C31B H31H 0.9800 . ?
C31B H31I 0.9800 . ?
C15A C14A 1.388(4) . ?
C15A C29A 1.536(5) . ?
C11 C16 1.396(4) . ?
C11 C12 1.389(4) . ?
C14B H14B 0.9500 . ?
C14B C13B 1.397(4) . ?
C14A H14A 0.9500 . ?
C14A C13A 1.400(5) . ?
C7 C17 1.523(4) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C19A C17A 1.530(4) . ?
C17A C20A 1.549(4) . ?
C17A C18A 1.538(4) . ?
C13A C25A 1.535(4) . ?
C16 C15 1.409(4) . ?
C29A C30A 1.540(5) . ?
C29A C31A 1.547(5) . ?
C29A C32A 1.536(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.391(5) . ?
C14 C15 1.388(4) . ?
C5B C6B 1.396(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(5) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C13B C25B 1.543(4) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C30B H30G 0.9800 . ?
C30B H30H 0.9800 . ?
C30B H30I 0.9800 . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C6B H6B 0.9500 . ?
C6B C7B 1.388(5) . ?
C32B H32G 0.9800 . ?
C32B H32H 0.9800 . ?
C32B H32I 0.9800 . ?
C13 C25 1.534(4) . ?
C30 H30D 0.9800 . ?
C30 H30E 0.9800 . ?
C30 H30F 0.9800 . ?
C30 C29 1.542(5) . ?
C29 C15 1.539(4) . ?
C29 C32 1.533(5) . ?
C29 C31 1.536(5) . ?
C27B H27G 0.9800 . ?
C27B H27H 0.9800 . ?
C27B H27I 0.9800 . ?
C27B C25B 1.532(4) . ?
C25B C26B 1.535(5) . ?
C25B C28B 1.536(5) . ?
C22 H22D 0.9800 . ?
C22 H22E 0.9800 . ?
C22 H22F 0.9800 . ?
C9B C8B 1.405(5) . ?
C9B C21B 1.515(4) . ?
C17 C19 1.529(5) . ?
C17 C18 1.542(4) . ?
C17 C20 1.529(5) . ?
C8B H8B 0.9500 . ?
C8B C7B 1.403(4) . ?
C21B C24B 1.558(5) . ?
C21B C23B 1.524(5) . ?
C21B C22B 1.542(5) . ?
C7B C17B 1.525(5) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C24B H24G 0.9800 . ?
C24B H24H 0.9800 . ?
C24B H24I 0.9800 . ?
C26B H26G 0.9800 . ?
C26B H26H 0.9800 . ?
C26B H26I 0.9800 . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C23B H23G 0.9800 . ?
C23B H23H 0.9800 . ?
C23B H23I 0.9800 . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C32 H32F 0.9800 . ?
C25 C26 1.544(5) . ?
C25 C28 1.530(6) . ?
C25 C27 1.503(6) . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C31 H31D 0.9800 . ?
C31 H31E 0.9800 . ?
C31 H31F 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C25A C28A 1.538(5) . ?
C25A C26A 1.530(5) . ?
C25A C27A 1.526(6) . ?
C17B C20B 1.512(5) . ?
C17B C19B 1.532(5) . ?
C17B C18B 1.557(6) . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C20 H20D 0.9800 . ?
C20 H20E 0.9800 . ?
C20 H20F 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C20B H20G 0.9800 . ?
C20B H20H 0.9800 . ?
C20B H20I 0.9800 . ?
C28B H28G 0.9800 . ?
C28B H28H 0.9800 . ?
C28B H28I 0.9800 . ?
C19B H19G 0.9800 . ?
C19B H19H 0.9800 . ?
C19B H19I 0.9800 . ?
C22B H22G 0.9800 . ?
C22B H22H 0.9800 . ?
C22B H22I 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9800 . ?
C28 H28F 0.9800 . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
C18B H18G 0.9800 . ?
C18B H18H 0.9800 . ?
C18B H18I 0.9800 . ?

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
O1A Mo2 C1A 78.02(9) . . ?
O2A Mo2 O1A 154.89(9) . . ?
O2A Mo2 C1A 77.69(10) . . ?
O009 Mo2 O1A 100.04(9) . . ?
O009 Mo2 O2A 96.37(10) . . ?
O009 Mo2 C1A 116.42(11) . . ?
O10A Mo2 O1A 94.58(9) . . ?
O10A Mo2 O2A 96.35(10) . . ?
O10A Mo2 O009 112.98(11) . . ?
O10A Mo2 C1A 130.59(11) . . ?
O2 Mo1 O1 156.96(9) . . ?
O2 Mo1 C1 78.82(10) . . ?
O1 Mo1 C1 78.19(10) . . ?
O10 Mo1 O2 96.02(10) . . ?
O10 Mo1 O1 95.07(10) . . ?
O10 Mo1 C1 122.56(11) . . ?
O11 Mo1 O2 97.81(11) . . ?
O11 Mo1 O1 96.61(11) . . ?
O11 Mo1 O10 112.12(11) . . ?
O11 Mo1 C1 125.30(11) . . ?
O1B Mo3 C1B 78.17(10) . . ?
O2B Mo3 O1B 155.49(8) . . ?
O2B Mo3 C1B 77.39(10) . . ?
O00E Mo3 O1B 98.67(11) . . ?
O00E Mo3 O2B 95.92(11) . . ?
O00E Mo3 O10B 112.75(11) . . ?
O00E Mo3 C1B 122.42(11) . . ?
O10B Mo3 O1B 94.33(11) . . ?
O10B Mo3 O2B 98.04(10) . . ?
O10B Mo3 C1B 124.82(11) . . ?
C10A O1A Mo2 135.37(17) . . ?
C16A O2A Mo2 140.54(18) . . ?
C10B O1B Mo3 134.9(2) . . ?
C16 O2 Mo1 143.5(2) . . ?
C16B O2B Mo3 143.54(19) . . ?
C10 O1 Mo1 146.17(19) . . ?
C2 N1 C5 123.4(3) . . ?
C1 N1 C2 110.0(2) . . ?
C1 N1 C5 126.5(2) . . ?
C1A N1A C5A 126.0(2) . . ?
C1A N1A C2A 109.9(2) . . ?
C2A N1A C5A 123.8(2) . . ?
C1A N2A C11A 126.0(2) . . ?
C1A N2A C3A 109.7(2) . . ?
C3A N2A C11A 124.2(2) . . ?
C1B N2B C11B 126.4(2) . . ?
C1B N2B C3B 109.2(2) . . ?
C3B N2B C11B 123.9(2) . . ?
C3 N2 C11 123.8(2) . . ?
C1 N2 C3 109.8(3) . . ?
C1 N2 C11 126.1(2) . . ?
C1B N1B C2B 109.9(3) . . ?
C1B N1B C5B 125.1(2) . . ?
C2B N1B C5B 124.5(3) . . ?
C6A C5A N1A 119.4(2) . . ?
C10A C5A N1A 119.1(3) . . ?
C10A C5A C6A 121.4(3) . . ?
C5A C6A H6A 119.8 . . ?
C7A C6A C5A 120.5(3) . . ?
C7A C6A H6A 119.8 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C7 C6 C5 121.1(3) . . ?
C10 C9 C21 120.9(3) . . ?
C8 C9 C10 117.0(3) . . ?
C8 C9 C21 122.2(3) . . ?
N1A C1A Mo2 126.3(2) . . ?
N2A C1A Mo2 128.2(2) . . ?
N2A C1A N1A 105.4(2) . . ?
N1A C2A H2A 126.3 . . ?
C3A C2A N1A 107.5(3) . . ?
C3A C2A H2A 126.3 . . ?
C6A C7A C8A 117.1(3) . . ?
C6A C7A C17A 122.7(3) . . ?
C8A C7A C17A 120.1(3) . . ?
O1A C10A C5A 120.3(3) . . ?
O1A C10A C9A 120.1(3) . . ?
C5A C10A C9A 119.6(3) . . ?
N1 C2 H2 126.5 . . ?
C3 C2 N1 107.0(3) . . ?
C3 C2 H2 126.5 . . ?
C12A C11A N2A 119.6(3) . . ?
C12A C11A C16A 121.1(3) . . ?
C16A C11A N2A 119.3(3) . . ?
C6 C5 N1 120.4(2) . . ?
C6 C5 C10 120.0(3) . . ?
C10 C5 N1 119.5(3) . . ?
O1 C10 C9 119.2(3) . . ?
O1 C10 C5 120.4(3) . . ?
C5 C10 C9 120.4(3) . . ?
N2B C1B Mo3 128.4(2) . . ?
N1B C1B Mo3 125.6(2) . . ?
N1B C1B N2B 106.0(2) . . ?
N2 C3 H3 126.1 . . ?
C2 C3 N2 107.9(3) . . ?
C2 C3 H3 126.1 . . ?
C11A C12A H12A 119.6 . . ?
C13A C12A C11A 120.9(3) . . ?
C13A C12A H12A 119.6 . . ?
C12B C11B N2B 120.4(3) . . ?
C12B C11B C16B 120.6(3) . . ?
C16B C11B N2B 118.8(2) . . ?
N1 C1 Mo1 127.0(2) . . ?
N2 C1 Mo1 126.1(2) . . ?
N2 C1 N1 105.2(2) . . ?
C7A C8A H8A 118.0 . . ?
C9A C8A C7A 124.1(3) . . ?
C9A C8A H8A 118.0 . . ?
N2B C3B H3B 126.3 . . ?
C2B C3B N2B 107.4(3) . . ?
C2B C3B H3B 126.3 . . ?
C31B C29B C15B 109.6(2) . . ?
C30B C29B C15B 109.5(2) . . ?
C30B C29B C31B 111.2(2) . . ?
C32B C29B C15B 111.6(2) . . ?
C32B C29B C31B 107.1(2) . . ?
C32B C29B C30B 107.9(3) . . ?
N2A C3A H3A 126.3 . . ?
C2A C3A N2A 107.4(3) . . ?
C2A C3A H3A 126.3 . . ?
C10A C9A C21A 120.5(3) . . ?
C8A C9A C10A 117.2(3) . . ?
C8A C9A C21A 122.3(3) . . ?
O2A C16A C11A 120.2(3) . . ?
O2A C16A C15A 119.9(3) . . ?
C11A C16A C15A 119.8(3) . . ?
C9 C8 H8 118.1 . . ?
C9 C8 C7 123.8(3) . . ?
C7 C8 H8 118.1 . . ?
C9A C21A C24A 110.2(2) . . ?
C23A C21A C9A 109.5(2) . . ?
C23A C21A C24A 111.3(3) . . ?
C22A C21A C9A 111.8(3) . . ?
C22A C21A C24A 106.8(3) . . ?
C22A C21A C23A 107.2(2) . . ?
N1B C2B H2B 126.3 . . ?
C3B C2B N1B 107.4(3) . . ?
C3B C2B H2B 126.3 . . ?
O1B C10B C5B 120.7(3) . . ?
O1B C10B C9B 119.8(3) . . ?
C5B C10B C9B 119.4(3) . . ?
C23 C21 C9 110.6(2) . . ?
C23 C21 C22 110.5(3) . . ?
C24 C21 C9 111.9(2) . . ?
C24 C21 C23 108.0(2) . . ?
C24 C21 C22 107.2(2) . . ?
C22 C21 C9 108.7(2) . . ?
C16B C15B C29B 119.9(2) . . ?
C14B C15B C29B 121.9(3) . . ?
C14B C15B C16B 118.2(3) . . ?
C21 C23 H23D 109.5 . . ?
C21 C23 H23E 109.5 . . ?
C21 C23 H23F 109.5 . . ?
H23D C23 H23E 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
C11B C12B H12B 119.6 . . ?
C13B C12B C11B 120.8(3) . . ?
C13B C12B H12B 119.6 . . ?
C29B C31B H31G 109.5 . . ?
C29B C31B H31H 109.5 . . ?
C29B C31B H31I 109.5 . . ?
H31G C31B H31H 109.5 . . ?
H31G C31B H31I 109.5 . . ?
H31H C31B H31I 109.5 . . ?
O2B C16B C11B 120.8(3) . . ?
O2B C16B C15B 119.5(2) . . ?
C11B C16B C15B 119.6(3) . . ?
C16A C15A C29A 121.2(3) . . ?
C14A C15A C16A 117.0(3) . . ?
C14A C15A C29A 121.8(3) . . ?
C16 C11 N2 119.5(3) . . ?
C12 C11 N2 120.3(3) . . ?
C12 C11 C16 120.2(3) . . ?
C15B C14B H14B 118.7 . . ?
C15B C14B C13B 122.7(3) . . ?
C13B C14B H14B 118.7 . . ?
C15A C14A H14A 118.0 . . ?
C15A C14A C13A 124.1(3) . . ?
C13A C14A H14A 118.0 . . ?
C6 C7 C8 117.7(3) . . ?
C6 C7 C17 123.3(3) . . ?
C8 C7 C17 119.0(3) . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17A C19A H19A 109.5 . . ?
C17A C19A H19B 109.5 . . ?
C17A C19A H19C 109.5 . . ?
C7A C17A C19A 112.3(2) . . ?
C7A C17A C20A 109.5(2) . . ?
C7A C17A C18A 109.4(2) . . ?
C19A C17A C20A 107.9(3) . . ?
C19A C17A C18A 108.2(3) . . ?
C18A C17A C20A 109.5(2) . . ?
C12A C13A C14A 117.1(3) . . ?
C12A C13A C25A 122.7(3) . . ?
C14A C13A C25A 120.2(3) . . ?
O2 C16 C11 119.5(3) . . ?
O2 C16 C15 119.7(3) . . ?
C11 C16 C15 120.8(3) . . ?
C15A C29A C30A 110.6(3) . . ?
C15A C29A C31A 109.7(3) . . ?
C30A C29A C31A 109.8(3) . . ?
C32A C29A C15A 111.8(3) . . ?
C32A C29A C30A 107.3(3) . . ?
C32A C29A C31A 107.6(3) . . ?
C13 C14 H14 117.9 . . ?
C15 C14 H14 117.9 . . ?
C15 C14 C13 124.2(3) . . ?
C10B C5B N1B 118.1(3) . . ?
C10B C5B C6B 121.9(3) . . ?
C6B C5B N1B 120.0(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12 119.6 . . ?
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 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 . . ?
C12B C13B C14B 118.2(3) . . ?
C12B C13B C25B 120.2(3) . . ?
C14B C13B C25B 121.6(3) . . ?
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 . . ?
C29B C30B H30G 109.5 . . ?
C29B C30B H30H 109.5 . . ?
C29B C30B H30I 109.5 . . ?
H30G C30B H30H 109.5 . . ?
H30G C30B H30I 109.5 . . ?
H30H C30B H30I 109.5 . . ?
C21 C24 H24D 109.5 . . ?
C21 C24 H24E 109.5 . . ?
C21 C24 H24F 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 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 . . ?
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 . . ?
C5B C6B H6B 119.8 . . ?
C7B C6B C5B 120.4(3) . . ?
C7B C6B H6B 119.8 . . ?
C29B C32B H32G 109.5 . . ?
C29B C32B H32H 109.5 . . ?
C29B C32B H32I 109.5 . . ?
H32G C32B H32H 109.5 . . ?
H32G C32B H32I 109.5 . . ?
H32H C32B H32I 109.5 . . ?
C14 C13 C25 122.3(3) . . ?
C12 C13 C14 117.6(3) . . ?
C12 C13 C25 120.1(3) . . ?
H30D C30 H30E 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
C29 C30 H30D 109.5 . . ?
C29 C30 H30E 109.5 . . ?
C29 C30 H30F 109.5 . . ?
C15 C29 C30 110.6(3) . . ?
C32 C29 C30 109.9(3) . . ?
C32 C29 C15 110.1(3) . . ?
C32 C29 C31 107.7(3) . . ?
C31 C29 C30 106.9(3) . . ?
C31 C29 C15 111.6(3) . . ?
H27G C27B H27H 109.5 . . ?
H27G C27B H27I 109.5 . . ?
H27H C27B H27I 109.5 . . ?
C25B C27B H27G 109.5 . . ?
C25B C27B H27H 109.5 . . ?
C25B C27B H27I 109.5 . . ?
C27B C25B C13B 108.9(3) . . ?
C27B C25B C26B 109.5(3) . . ?
C27B C25B C28B 108.4(3) . . ?
C26B C25B C13B 109.1(3) . . ?
C26B C25B C28B 108.3(3) . . ?
C28B C25B C13B 112.5(3) . . ?
C21 C22 H22D 109.5 . . ?
C21 C22 H22E 109.5 . . ?
C21 C22 H22F 109.5 . . ?
H22D C22 H22E 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
C10B C9B C21B 121.9(3) . . ?
C8B C9B C10B 117.2(3) . . ?
C8B C9B C21B 120.9(3) . . ?
C7 C17 C19 111.8(3) . . ?
C7 C17 C18 110.4(3) . . ?
C7 C17 C20 109.7(3) . . ?
C19 C17 C18 107.8(3) . . ?
C20 C17 C19 108.1(3) . . ?
C20 C17 C18 108.9(3) . . ?
C9B C8B H8B 118.2 . . ?
C7B C8B C9B 123.5(3) . . ?
C7B C8B H8B 118.2 . . ?
C16 C15 C29 121.0(3) . . ?
C14 C15 C16 116.5(3) . . ?
C14 C15 C29 122.5(3) . . ?
C9B C21B C24B 109.3(3) . . ?
C9B C21B C23B 112.4(3) . . ?
C9B C21B C22B 112.0(3) . . ?
C23B C21B C24B 107.5(3) . . ?
C23B C21B C22B 108.5(3) . . ?
C22B C21B C24B 106.8(3) . . ?
C6B C7B C8B 117.5(3) . . ?
C6B C7B C17B 120.1(3) . . ?
C8B C7B C17B 122.4(3) . . ?
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 . . ?
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 . . ?
C21B C24B H24G 109.5 . . ?
C21B C24B H24H 109.5 . . ?
C21B C24B H24I 109.5 . . ?
H24G C24B H24H 109.5 . . ?
H24G C24B H24I 109.5 . . ?
H24H C24B H24I 109.5 . . ?
C25B C26B H26G 109.5 . . ?
C25B C26B H26H 109.5 . . ?
C25B C26B H26I 109.5 . . ?
H26G C26B H26H 109.5 . . ?
H26G C26B H26I 109.5 . . ?
H26H C26B H26I 109.5 . . ?
C17 C19 H19D 109.5 . . ?
C17 C19 H19E 109.5 . . ?
C17 C19 H19F 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C21B C23B H23G 109.5 . . ?
C21B C23B H23H 109.5 . . ?
C21B C23B H23I 109.5 . . ?
H23G C23B H23H 109.5 . . ?
H23G C23B H23I 109.5 . . ?
H23H C23B H23I 109.5 . . ?
C29 C32 H32D 109.5 . . ?
C29 C32 H32E 109.5 . . ?
C29 C32 H32F 109.5 . . ?
H32D C32 H32E 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
C13 C25 C26 110.3(3) . . ?
C28 C25 C13 112.1(3) . . ?
C28 C25 C26 105.7(3) . . ?
C27 C25 C13 109.0(3) . . ?
C27 C25 C26 107.9(3) . . ?
C27 C25 C28 111.7(4) . . ?
C17 C18 H18D 109.5 . . ?
C17 C18 H18E 109.5 . . ?
C17 C18 H18F 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C29 C31 H31D 109.5 . . ?
C29 C31 H31E 109.5 . . ?
C29 C31 H31F 109.5 . . ?
H31D C31 H31E 109.5 . . ?
H31D C31 H31F 109.5 . . ?
H31E C31 H31F 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 . . ?
C13A C25A C28A 109.5(3) . . ?
C26A C25A C13A 109.3(3) . . ?
C26A C25A C28A 108.4(3) . . ?
C27A C25A C13A 111.8(3) . . ?
C27A C25A C28A 108.7(4) . . ?
C27A C25A C26A 109.0(3) . . ?
C7B C17B C19B 112.5(3) . . ?
C7B C17B C18B 107.8(3) . . ?
C20B C17B C7B 111.1(3) . . ?
C20B C17B C19B 107.9(4) . . ?
C20B C17B C18B 109.2(3) . . ?
C19B C17B C18B 108.3(3) . . ?
C25 C26 H26D 109.5 . . ?
C25 C26 H26E 109.5 . . ?
C25 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C17 C20 H20D 109.5 . . ?
C17 C20 H20E 109.5 . . ?
C17 C20 H20F 109.5 . . ?
H20D C20 H20E 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 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 . . ?
C17B C20B H20G 109.5 . . ?
C17B C20B H20H 109.5 . . ?
C17B C20B H20I 109.5 . . ?
H20G C20B H20H 109.5 . . ?
H20G C20B H20I 109.5 . . ?
H20H C20B H20I 109.5 . . ?
C25B C28B H28G 109.5 . . ?
C25B C28B H28H 109.5 . . ?
C25B C28B H28I 109.5 . . ?
H28G C28B H28H 109.5 . . ?
H28G C28B H28I 109.5 . . ?
H28H C28B H28I 109.5 . . ?
C17B C19B H19G 109.5 . . ?
C17B C19B H19H 109.5 . . ?
C17B C19B H19I 109.5 . . ?
H19G C19B H19H 109.5 . . ?
H19G C19B H19I 109.5 . . ?
H19H C19B H19I 109.5 . . ?
C21B C22B H22G 109.5 . . ?
C21B C22B H22H 109.5 . . ?
C21B C22B H22I 109.5 . . ?
H22G C22B H22H 109.5 . . ?
H22G C22B H22I 109.5 . . ?
H22H C22B H22I 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 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 . . ?
C25 C28 H28D 109.5 . . ?
C25 C28 H28E 109.5 . . ?
C25 C28 H28F 109.5 . . ?
H28D C28 H28E 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
C25 C27 H27D 109.5 . . ?
C25 C27 H27E 109.5 . . ?
C25 C27 H27F 109.5 . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
C17B C18B H18G 109.5 . . ?
C17B C18B H18H 109.5 . . ?
C17B C18B H18I 109.5 . . ?
H18G C18B H18H 109.5 . . ?
H18G C18B H18I 109.5 . . ?
H18H C18B H18I 109.5 . . ?

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
Mo2 O1A C10A C5A 44.6(4) . . . . ?
Mo2 O1A C10A C9A -136.6(2) . . . . ?
Mo2 O2A C16A C11A 37.1(4) . . . . ?
Mo2 O2A C16A C15A -145.2(2) . . . . ?
Mo1 O2 C16 C11 -30.4(5) . . . . ?
Mo1 O2 C16 C15 151.1(3) . . . . ?
Mo1 O1 C10 C9 -170.6(3) . . . . ?
Mo1 O1 C10 C5 10.3(5) . . . . ?
Mo3 O1B C10B C5B 42.1(5) . . . . ?
Mo3 O1B C10B C9B -133.4(3) . . . . ?
Mo3 O2B C16B C11B 21.6(5) . . . . ?
Mo3 O2B C16B C15B -161.1(2) . . . . ?
O1A C10A C9A C8A -180.0(2) . . . . ?
O1A C10A C9A C21A -0.4(4) . . . . ?
O2A C16A C15A C14A -176.7(3) . . . . ?
O2A C16A C15A C29A 4.6(4) . . . . ?
O1B C10B C5B N1B 5.8(5) . . . . ?
O1B C10B C5B C6B -174.7(3) . . . . ?
O1B C10B C9B C8B 175.8(3) . . . . ?
O1B C10B C9B C21B -3.5(5) . . . . ?
O2 C16 C15 C14 175.7(3) . . . . ?
O2 C16 C15 C29 -6.3(4) . . . . ?
N1 C2 C3 N2 -0.3(3) . . . . ?
N1 C5 C10 O1 -2.0(4) . . . . ?
N1 C5 C10 C9 179.0(2) . . . . ?
N1A C5A C6A C7A -178.5(2) . . . . ?
N1A C5A C10A O1A -1.5(4) . . . . ?
N1A C5A C10A C9A 179.8(2) . . . . ?
N1A C2A C3A N2A 1.2(3) . . . . ?
N2A C11A C12A C13A -179.4(3) . . . . ?
N2A C11A C16A O2A -4.3(4) . . . . ?
N2A C11A C16A C15A 177.9(2) . . . . ?
N2B C11B C12B C13B 174.0(3) . . . . ?
N2B C11B C16B O2B 3.5(4) . . . . ?
N2B C11B C16B C15B -173.7(3) . . . . ?
N2B C3B C2B N1B 0.5(4) . . . . ?
N2 C11 C16 O2 5.2(4) . . . . ?
N2 C11 C16 C15 -176.3(3) . . . . ?
N2 C11 C12 C13 178.8(3) . . . . ?
N1B C5B C6B C7B 178.6(3) . . . . ?
C5A N1A C1A Mo2 3.3(4) . . . . ?
C5A N1A C1A N2A -174.0(2) . . . . ?
C5A N1A C2A C3A 173.2(2) . . . . ?
C5A C6A C7A C8A -1.2(4) . . . . ?
C5A C6A C7A C17A 177.6(2) . . . . ?
C5A C10A C9A C8A -1.2(4) . . . . ?
C5A C10A C9A C21A 178.4(2) . . . . ?
C6A C5A C10A O1A -179.5(2) . . . . ?
C6A C5A C10A C9A 1.8(4) . . . . ?
C6A C7A C8A C9A 1.8(4) . . . . ?
C6A C7A C17A C19A 1.5(4) . . . . ?
C6A C7A C17A C20A 121.3(3) . . . . ?
C6A C7A C17A C18A -118.6(3) . . . . ?
C6 C5 C10 O1 179.6(3) . . . . ?
C6 C5 C10 C9 0.5(4) . . . . ?
C6 C7 C17 C19 4.6(4) . . . . ?
C6 C7 C17 C18 124.6(3) . . . . ?
C6 C7 C17 C20 -115.4(3) . . . . ?
C9 C8 C7 C6 -0.2(4) . . . . ?
C9 C8 C7 C17 -179.3(3) . . . . ?
C1A N1A C5A C6A 160.3(3) . . . . ?
C1A N1A C5A C10A -17.8(4) . . . . ?
C1A N1A C2A C3A -0.5(3) . . . . ?
C1A N2A C11A C12A 166.4(3) . . . . ?
C1A N2A C11A C16A -13.2(4) . . . . ?
C1A N2A C3A C2A -1.6(3) . . . . ?
C2A N1A C5A C6A -12.3(4) . . . . ?
C2A N1A C5A C10A 169.7(2) . . . . ?
C2A N1A C1A Mo2 176.76(18) . . . . ?
C2A N1A C1A N2A -0.5(3) . . . . ?
C7A C8A C9A C10A -0.6(4) . . . . ?
C7A C8A C9A C21A 179.9(3) . . . . ?
C10A C5A C6A C7A -0.5(4) . . . . ?
C10A C9A C21A C24A 62.2(3) . . . . ?
C10A C9A C21A C23A -60.6(3) . . . . ?
C10A C9A C21A C22A -179.2(3) . . . . ?
C2 N1 C5 C6 -10.1(4) . . . . ?
C2 N1 C5 C10 171.5(3) . . . . ?
C2 N1 C1 Mo1 -163.97(19) . . . . ?
C2 N1 C1 N2 1.8(3) . . . . ?
C11A N2A C1A Mo2 7.4(4) . . . . ?
C11A N2A C1A N1A -175.4(2) . . . . ?
C11A N2A C3A C2A 175.1(2) . . . . ?
C11A C12A C13A C14A 1.7(4) . . . . ?
C11A C12A C13A C25A -179.2(3) . . . . ?
C11A C16A C15A C14A 1.0(4) . . . . ?
C11A C16A C15A C29A -177.7(3) . . . . ?
C5 N1 C2 C3 176.2(2) . . . . ?
C5 N1 C1 Mo1 19.0(4) . . . . ?
C5 N1 C1 N2 -175.2(2) . . . . ?
C5 C6 C7 C8 1.0(4) . . . . ?
C5 C6 C7 C17 -179.9(3) . . . . ?
C10 C9 C8 C7 -0.4(4) . . . . ?
C10 C9 C21 C23 60.0(3) . . . . ?
C10 C9 C21 C24 -179.6(3) . . . . ?
C10 C9 C21 C22 -61.4(3) . . . . ?
C1B N2B C11B C12B 177.7(3) . . . . ?
C1B N2B C11B C16B -7.3(4) . . . . ?
C1B N2B C3B C2B -0.1(4) . . . . ?
C1B N1B C2B C3B -0.7(4) . . . . ?
C1B N1B C5B C10B -25.9(5) . . . . ?
C1B N1B C5B C6B 154.6(3) . . . . ?
C3 N2 C1 Mo1 163.94(19) . . . . ?
C3 N2 C1 N1 -2.0(3) . . . . ?
C3 N2 C11 C16 -169.4(3) . . . . ?
C3 N2 C11 C12 12.0(4) . . . . ?
C12A C11A C16A O2A 176.1(3) . . . . ?
C12A C11A C16A C15A -1.6(4) . . . . ?
C12A C13A C25A C28A 132.3(3) . . . . ?
C12A C13A C25A C26A -109.1(4) . . . . ?
C12A C13A C25A C27A 11.7(5) . . . . ?
C11B N2B C1B Mo3 -6.7(4) . . . . ?
C11B N2B C1B N1B 172.1(3) . . . . ?
C11B N2B C3B C2B -172.8(3) . . . . ?
C11B C12B C13B C14B 0.3(5) . . . . ?
C11B C12B C13B C25B -177.3(3) . . . . ?
C1 N1 C2 C3 -0.9(3) . . . . ?
C1 N1 C5 C6 166.6(3) . . . . ?
C1 N1 C5 C10 -11.9(4) . . . . ?
C1 N2 C3 C2 1.5(3) . . . . ?
C1 N2 C11 C16 17.5(4) . . . . ?
C1 N2 C11 C12 -161.1(3) . . . . ?
C8A C7A C17A C19A -179.7(3) . . . . ?
C8A C7A C17A C20A -59.9(3) . . . . ?
C8A C7A C17A C18A 60.2(3) . . . . ?
C8A C9A C21A C24A -118.3(3) . . . . ?
C8A C9A C21A C23A 119.0(3) . . . . ?
C8A C9A C21A C22A 0.4(4) . . . . ?
C3B N2B C1B Mo3 -179.1(2) . . . . ?
C3B N2B C1B N1B -0.3(3) . . . . ?
C3B N2B C11B C12B -11.0(4) . . . . ?
C3B N2B C11B C16B 164.1(3) . . . . ?
C29B C15B C16B O2B 0.4(4) . . . . ?
C29B C15B C16B C11B 177.7(3) . . . . ?
C29B C15B C14B C13B -178.3(3) . . . . ?
C3A N2A C1A Mo2 -175.92(19) . . . . ?
C3A N2A C1A N1A 1.3(3) . . . . ?
C3A N2A C11A C12A -9.8(4) . . . . ?
C3A N2A C11A C16A 170.6(3) . . . . ?
C16A C11A C12A C13A 0.2(4) . . . . ?
C16A C15A C14A C13A 0.9(4) . . . . ?
C16A C15A C29A C30A -58.9(4) . . . . ?
C16A C15A C29A C31A 62.3(4) . . . . ?
C16A C15A C29A C32A -178.4(3) . . . . ?
C8 C9 C10 O1 -178.8(3) . . . . ?
C8 C9 C10 C5 0.2(4) . . . . ?
C8 C9 C21 C23 -120.8(3) . . . . ?
C8 C9 C21 C24 -0.4(4) . . . . ?
C8 C9 C21 C22 117.8(3) . . . . ?
C8 C7 C17 C19 -176.4(3) . . . . ?
C8 C7 C17 C18 -56.4(4) . . . . ?
C8 C7 C17 C20 63.7(4) . . . . ?
C2B N1B C1B Mo3 179.4(2) . . . . ?
C2B N1B C1B N2B 0.6(3) . . . . ?
C2B N1B C5B C10B 162.4(3) . . . . ?
C2B N1B C5B C6B -17.0(5) . . . . ?
C10B C5B C6B C7B -0.9(5) . . . . ?
C10B C9B C8B C7B -1.3(6) . . . . ?
C10B C9B C21B C24B 67.6(4) . . . . ?
C10B C9B C21B C23B -51.7(5) . . . . ?
C10B C9B C21B C22B -174.2(4) . . . . ?
C21 C9 C10 O1 0.4(4) . . . . ?
C21 C9 C10 C5 179.4(3) . . . . ?
C21 C9 C8 C7 -179.6(3) . . . . ?
C15B C14B C13B C12B 0.1(5) . . . . ?
C15B C14B C13B C25B 177.5(3) . . . . ?
C12B C11B C16B O2B 178.6(3) . . . . ?
C12B C11B C16B C15B 1.3(4) . . . . ?
C12B C13B C25B C27B 58.3(4) . . . . ?
C12B C13B C25B C26B -61.3(4) . . . . ?
C12B C13B C25B C28B 178.5(3) . . . . ?
C31B C29B C15B C16B 61.9(3) . . . . ?
C31B C29B C15B C14B -119.5(3) . . . . ?
C16B C11B C12B C13B -0.9(5) . . . . ?
C16B C15B C14B C13B 0.3(5) . . . . ?
C15A C14A C13A C12A -2.3(5) . . . . ?
C15A C14A C13A C25A 178.6(3) . . . . ?
C11 N2 C3 C2 -172.5(2) . . . . ?
C11 N2 C1 Mo1 -22.2(4) . . . . ?
C11 N2 C1 N1 171.9(2) . . . . ?
C11 C16 C15 C14 -2.8(4) . . . . ?
C11 C16 C15 C29 175.2(3) . . . . ?
C11 C12 C13 C14 -2.0(5) . . . . ?
C11 C12 C13 C25 177.4(3) . . . . ?
C14B C15B C16B O2B -178.3(3) . . . . ?
C14B C15B C16B C11B -1.0(4) . . . . ?
C14B C13B C25B C27B -119.2(3) . . . . ?
C14B C13B C25B C26B 121.3(3) . . . . ?
C14B C13B C25B C28B 1.0(5) . . . . ?
C14A C15A C29A C30A 122.4(3) . . . . ?
C14A C15A C29A C31A -116.4(3) . . . . ?
C14A C15A C29A C32A 2.9(4) . . . . ?
C14A C13A C25A C28A -48.6(4) . . . . ?
C14A C13A C25A C26A 70.0(4) . . . . ?
C14A C13A C25A C27A -169.2(3) . . . . ?
C7 C6 C5 N1 -179.7(2) . . . . ?
C7 C6 C5 C10 -1.2(4) . . . . ?
C17A C7A C8A C9A -177.1(3) . . . . ?
C16 C11 C12 C13 0.1(4) . . . . ?
C29A C15A C14A C13A 179.7(3) . . . . ?
C14 C13 C25 C26 -124.1(3) . . . . ?
C14 C13 C25 C28 -6.6(5) . . . . ?
C14 C13 C25 C27 117.6(4) . . . . ?
C5B N1B C1B Mo3 6.8(4) . . . . ?
C5B N1B C1B N2B -172.1(3) . . . . ?
C5B N1B C2B C3B 172.0(3) . . . . ?
C5B C10B C9B C8B 0.3(5) . . . . ?
C5B C10B C9B C21B -179.0(3) . . . . ?
C5B C6B C7B C8B -0.1(5) . . . . ?
C5B C6B C7B C17B -177.8(3) . . . . ?
C12 C11 C16 O2 -176.1(3) . . . . ?
C12 C11 C16 C15 2.4(4) . . . . ?
C12 C13 C25 C26 56.6(4) . . . . ?
C12 C13 C25 C28 174.1(3) . . . . ?
C12 C13 C25 C27 -61.7(4) . . . . ?
C30B C29B C15B C16B -60.3(4) . . . . ?
C30B C29B C15B C14B 118.4(3) . . . . ?
C6B C7B C17B C20B -48.1(5) . . . . ?
C6B C7B C17B C19B -169.1(4) . . . . ?
C6B C7B C17B C18B 71.5(4) . . . . ?
C32B C29B C15B C16B -179.6(3) . . . . ?
C32B C29B C15B C14B -0.9(4) . . . . ?
C13 C14 C15 C16 0.9(5) . . . . ?
C13 C14 C15 C29 -177.0(3) . . . . ?
C30 C29 C15 C16 61.8(4) . . . . ?
C30 C29 C15 C14 -120.3(3) . . . . ?
C9B C10B C5B N1B -178.7(3) . . . . ?
C9B C10B C5B C6B 0.8(5) . . . . ?
C9B C8B C7B C6B 1.2(6) . . . . ?
C9B C8B C7B C17B 178.9(4) . . . . ?
C8B C9B C21B C24B -111.6(4) . . . . ?
C8B C9B C21B C23B 129.0(4) . . . . ?
C8B C9B C21B C22B 6.5(5) . . . . ?
C8B C7B C17B C20B 134.3(4) . . . . ?
C8B C7B C17B C19B 13.2(5) . . . . ?
C8B C7B C17B C18B -106.1(4) . . . . ?
C15 C14 C13 C12 1.4(5) . . . . ?
C15 C14 C13 C25 -177.9(3) . . . . ?
C21B C9B C8B C7B 178.0(3) . . . . ?
C32 C29 C15 C16 -59.8(4) . . . . ?
C32 C29 C15 C14 118.1(3) . . . . ?
C31 C29 C15 C16 -179.3(3) . . . . ?
C31 C29 C15 C14 -1.4(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 266 electrons were 
found in a volume of 1750Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
0.5[C4H10O] per formula unit 
which account for 252 electrons 
per unit cell.
;
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 -0.047 -0.002 0.250 743.7 132.6 '3 C4H10O'
2 -0.053 0.002 0.750 743.7 132.6 '3 C4H10O'
3 0.215 0.000 0.122 17.5 0.0 ?
4 0.215 -0.000 0.622 17.5 0.0 ?
5 0.500 0.000 0.000 95.1 0.0 ?
6 0.500 0.000 0.500 95.1 0.0 ?
7 0.785 0.000 0.378 17.5 0.0 ?
8 0.785 -0.000 0.878 17.5 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT910_bip466              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note  
RESPONSE: Reflections are hidden behind the beamstop
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sh_038n_0m
_database_code_depnum_ccdc_archive 'CCDC 2383970'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2024-09-13 deposited with the CCDC.	2025-01-27 downloaded from the CCDC.
;
_audit_creation_date             2022-03-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H43 Mo N3 O4, C6 H15 O P'
_chemical_formula_sum            'C37 H58 Mo N3 O5 P'
_chemical_formula_weight         751.77
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6170(5)
_cell_length_b                   13.8712(6)
_cell_length_c                   15.5294(7)
_cell_angle_alpha                71.931(2)
_cell_angle_beta                 72.913(2)
_cell_angle_gamma                68.834(2)
_cell_volume                     1984.45(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    183.00
_cell_measurement_theta_max      26.24
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.941
_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0823 before and 0.0607 after correction.
The Ratio of minimum to maximum transmission is 0.9474.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            98059
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.421
_diffrn_reflns_theta_min         2.177
_diffrn_ambient_temperature      183.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7245
_reflns_number_total             8152
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker Apex4 suite, 2022'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         8152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0495
_refine_ls_restrained_S_all      1.129
_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)+(0.0229P)²+2.9556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0957
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C100(H10A,H10B), C102(H10C,H10D), C104(H10E,H10F)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C6(H6), C12(H12), C14(H14)
2.c Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C), C23(H23A,H23B,H23C), C30(H30A,H30B,H30C), C24(H24A,H24B,
 H24C), C22(H22A,H22B,H22C), C19(H19A,H19B,H19C), C31(H31A,H31B,H31C), C20(H20A,
 H20B,H20C), C32(H32A,H32B,H32C), C18(H18A,H18B,H18C), C101(H10G,H10H,H10I),
 C105(H10J,H10K,H10L), C103(H10M,H10N,H10O), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Mo01 Mo 0.18693(3) 0.17562(2) 0.41674(2) 0.02341(8) Uani 1 1 d . . . . .
P100 P 0.32507(10) 0.44526(7) 0.55674(8) 0.0436(2) Uani 1 1 d . . . . .
O1 O 0.2210(2) 0.10179(17) 0.53892(14) 0.0300(5) Uani 1 1 d . . . . .
O2 O 0.2244(2) 0.25976(18) 0.29159(14) 0.0326(5) Uani 1 1 d . . . . .
N3 N 0.5855(2) 0.18028(19) 0.43522(16) 0.0225(5) Uani 1 1 d . . . . .
N1 N 0.4809(2) 0.21632(19) 0.32834(16) 0.0235(5) Uani 1 1 d . . . . .
N2 N 0.5969(2) 0.2168(2) 0.34459(16) 0.0241(5) Uani 1 1 d . . . . .
O11 O 0.1635(3) 0.0733(2) 0.39158(17) 0.0477(7) Uani 1 1 d . . . . .
O10 O 0.0363(2) 0.2692(2) 0.44880(17) 0.0518(7) Uani 1 1 d . . . . .
O100 O 0.4659(3) 0.36826(19) 0.5450(2) 0.0533(7) Uani 1 1 d . . . . .
C2 C 0.4635(3) 0.1568(2) 0.47704(19) 0.0211(6) Uani 1 1 d . . . . .
C5 C 0.4136(3) 0.1192(2) 0.57568(19) 0.0219(6) Uani 1 1 d . . . . .
C1 C 0.3934(3) 0.1807(2) 0.40674(18) 0.0221(6) Uani 1 1 d . . . . .
C11 C 0.4616(3) 0.2510(2) 0.23509(19) 0.0238(6) Uani 1 1 d . . . . .
C10 C 0.2868(3) 0.0966(2) 0.60260(19) 0.0216(6) Uani 1 1 d . . . . .
C9 C 0.2247(3) 0.0699(2) 0.69727(19) 0.0236(6) Uani 1 1 d . . . . .
C7 C 0.4237(3) 0.0842(2) 0.73679(19) 0.0250(6) Uani 1 1 d . . . . .
C17 C 0.4922(3) 0.0805(2) 0.8123(2) 0.0281(7) Uani 1 1 d . . . . .
C8 C 0.2977(3) 0.0631(2) 0.7608(2) 0.0262(6) Uani 1 1 d . . . . .
H8 H 0.259256 0.042735 0.824739 0.031 Uiso 1 1 calc R U . . .
C15 C 0.3075(3) 0.3068(2) 0.1294(2) 0.0246(6) Uani 1 1 d . . . . .
C6 C 0.4804(3) 0.1123(2) 0.64400(19) 0.0242(6) Uani 1 1 d . . . . .
H6 H 0.566276 0.127193 0.626038 0.029 Uiso 1 1 calc R U . . .
C16 C 0.3296(3) 0.2712(2) 0.22089(19) 0.0240(6) Uani 1 1 d . . . . .
C12 C 0.5721(3) 0.2635(2) 0.1626(2) 0.0264(6) Uani 1 1 d . . . . .
H12 H 0.660677 0.248454 0.174888 0.032 Uiso 1 1 calc R U . . .
C61 C 0.7000(3) 0.1765(2) 0.4723(2) 0.0265(6) Uani 1 1 d . . . . .
H61A H 0.772826 0.196029 0.421121 0.040 Uiso 1 1 calc R U . . .
H61B H 0.737090 0.104387 0.507898 0.040 Uiso 1 1 calc R U . . .
H61C H 0.666450 0.226383 0.512740 0.040 Uiso 1 1 calc R U . . .
C13 C 0.5531(3) 0.2982(2) 0.0719(2) 0.0271(6) Uani 1 1 d . . . . .
C21 C 0.0783(3) 0.0579(2) 0.7283(2) 0.0280(7) Uani 1 1 d . . . . .
C25 C 0.6736(3) 0.3098(3) -0.0107(2) 0.0325(7) Uani 1 1 d . . . . .
C14 C 0.4201(3) 0.3182(2) 0.0582(2) 0.0273(6) Uani 1 1 d . . . . .
H14 H 0.406400 0.340919 -0.003614 0.033 Uiso 1 1 calc R U . . .
C23 C 0.0670(3) -0.0268(3) 0.6891(2) 0.0364(8) Uani 1 1 d . . . . .
H23A H 0.086105 -0.005689 0.621391 0.055 Uiso 1 1 calc R U . . .
H23B H -0.026407 -0.033913 0.711747 0.055 Uiso 1 1 calc R U . . .
H23C H 0.134048 -0.095021 0.709280 0.055 Uiso 1 1 calc R U . . .
C29 C 0.1638(3) 0.3296(2) 0.1104(2) 0.0290(7) Uani 1 1 d . . . . .
C30 C 0.1612(3) 0.3717(3) 0.0073(2) 0.0373(8) Uani 1 1 d . . . . .
H30A H 0.186523 0.437905 -0.015526 0.056 Uiso 1 1 calc R U . . .
H30B H 0.068320 0.385312 -0.001882 0.056 Uiso 1 1 calc R U . . .
H30C H 0.227278 0.318955 -0.026893 0.056 Uiso 1 1 calc R U . . .
C24 C 0.0376(3) 0.0242(3) 0.8335(2) 0.0405(8) Uani 1 1 d . . . . .
H24A H 0.103727 -0.043482 0.855858 0.061 Uiso 1 1 calc R U . . .
H24B H -0.055039 0.015860 0.850770 0.061 Uiso 1 1 calc R U . . .
H24C H 0.037959 0.078569 0.861278 0.061 Uiso 1 1 calc R U . . .
C22 C -0.0239(3) 0.1663(3) 0.6957(2) 0.0393(8) Uani 1 1 d . . . . .
H22A H -0.016729 0.219333 0.722006 0.059 Uiso 1 1 calc R U . . .
H22B H -0.118061 0.160672 0.716263 0.059 Uiso 1 1 calc R U . . .
H22C H -0.002010 0.187774 0.627982 0.059 Uiso 1 1 calc R U . . .
C19 C 0.3969(4) 0.1635(3) 0.8674(2) 0.0423(8) Uani 1 1 d . . . . .
H19A H 0.378962 0.234120 0.825568 0.063 Uiso 1 1 calc R U . . .
H19B H 0.441281 0.162551 0.914963 0.063 Uiso 1 1 calc R U . . .
H19C H 0.309603 0.147097 0.896994 0.063 Uiso 1 1 calc R U . . .
C31 C 0.0576(3) 0.4139(3) 0.1609(2) 0.0416(8) Uani 1 1 d . . . . .
H31A H 0.052332 0.387231 0.227738 0.062 Uiso 1 1 calc R U . . .
H31B H -0.033099 0.429617 0.147126 0.062 Uiso 1 1 calc R U . . .
H31C H 0.085590 0.478863 0.140103 0.062 Uiso 1 1 calc R U . . .
C20 C 0.5144(4) -0.0290(3) 0.8785(3) 0.0504(10) Uani 1 1 d . . . . .
H20A H 0.424878 -0.041060 0.909708 0.076 Uiso 1 1 calc R U . . .
H20B H 0.562998 -0.032599 0.924739 0.076 Uiso 1 1 calc R U . . .
H20C H 0.569708 -0.083679 0.843564 0.076 Uiso 1 1 calc R U . . .
C100 C 0.3004(4) 0.5319(3) 0.6305(3) 0.0447(9) Uani 1 1 d . . . . .
H10A H 0.361360 0.577796 0.599886 0.054 Uiso 1 1 calc R U . . .
H10B H 0.203851 0.578515 0.637213 0.054 Uiso 1 1 calc R U . . .
C32 C 0.1214(4) 0.2271(3) 0.1432(3) 0.0443(9) Uani 1 1 d . . . . .
H32A H 0.183771 0.176379 0.105920 0.066 Uiso 1 1 calc R U . . .
H32B H 0.026610 0.243438 0.136335 0.066 Uiso 1 1 calc R U . . .
H32C H 0.126986 0.196128 0.208453 0.066 Uiso 1 1 calc R U . . .
C18 C 0.6314(4) 0.1023(4) 0.7725(3) 0.0572(12) Uani 1 1 d . . . . .
H18A H 0.692811 0.049840 0.736609 0.086 Uiso 1 1 calc R U . . .
H18B H 0.672574 0.097208 0.823170 0.086 Uiso 1 1 calc R U . . .
H18C H 0.618286 0.173734 0.732203 0.086 Uiso 1 1 calc R U . . .
C102 C 0.1948(4) 0.3770(3) 0.6056(3) 0.0563(11) Uani 1 1 d . . . . .
H10C H 0.196976 0.339212 0.560312 0.068 Uiso 1 1 calc R U . . .
H10D H 0.220310 0.322551 0.661465 0.068 Uiso 1 1 calc R U . . .
C104 C 0.2848(4) 0.5345(3) 0.4498(3) 0.0499(10) Uani 1 1 d . . . . .
H10E H 0.186497 0.577061 0.461059 0.060 Uiso 1 1 calc R U . . .
H10F H 0.341181 0.584077 0.428262 0.060 Uiso 1 1 calc R U . . .
C101 C 0.3301(5) 0.4733(4) 0.7266(3) 0.0680(13) Uani 1 1 d . . . . .
H10G H 0.424670 0.425287 0.720712 0.102 Uiso 1 1 calc R U . . .
H10H H 0.265141 0.432039 0.759471 0.102 Uiso 1 1 calc R U . . .
H10I H 0.319636 0.524812 0.761273 0.102 Uiso 1 1 calc R U . . .
C105 C 0.3114(5) 0.4767(4) 0.3735(3) 0.0697(13) Uani 1 1 d . . . . .
H10J H 0.293875 0.529007 0.315828 0.105 Uiso 1 1 calc R U . . .
H10K H 0.249671 0.432363 0.392001 0.105 Uiso 1 1 calc R U . . .
H10L H 0.407475 0.431837 0.363966 0.105 Uiso 1 1 calc R U . . .
C103 C 0.0490(4) 0.4448(3) 0.6320(4) 0.0662(13) Uani 1 1 d . . . . .
H10M H 0.025097 0.503865 0.579339 0.099 Uiso 1 1 calc R U . . .
H10N H 0.041033 0.472844 0.684633 0.099 Uiso 1 1 calc R U . . .
H10O H -0.014104 0.401796 0.649136 0.099 Uiso 1 1 calc R U . . .
C27 C 0.6282(5) 0.4032(4) -0.0879(3) 0.090(2) Uani 1 1 d . . . . .
H27A H 0.562297 0.390762 -0.113004 0.134 Uiso 1 1 calc R U . . .
H27B H 0.708714 0.411852 -0.137044 0.134 Uiso 1 1 calc R U . . .
H27C H 0.584150 0.467758 -0.063985 0.134 Uiso 1 1 calc R U . . .
C28 C 0.7902(5) 0.3223(6) 0.0168(3) 0.097(2) Uani 1 1 d . . . . .
H28A H 0.759970 0.389821 0.035392 0.146 Uiso 1 1 calc R U . . .
H28B H 0.868637 0.321627 -0.035856 0.146 Uiso 1 1 calc R U . . .
H28C H 0.818176 0.263561 0.068693 0.146 Uiso 1 1 calc R U . . .
C26 C 0.7265(5) 0.2104(4) -0.0469(4) 0.0912(19) Uani 1 1 d . . . . .
H26A H 0.755300 0.148605 0.002677 0.137 Uiso 1 1 calc R U . . .
H26B H 0.805573 0.214863 -0.098418 0.137 Uiso 1 1 calc R U . . .
H26C H 0.653204 0.203114 -0.068470 0.137 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Mo01 O1 1.926(2) . ?
Mo01 O2 1.942(2) . ?
Mo01 O11 1.698(2) . ?
Mo01 O10 1.710(2) . ?
Mo01 C1 2.177(3) . ?
P100 O100 1.489(3) . ?
P100 C100 1.809(4) . ?
P100 C102 1.808(4) . ?
P100 C104 1.798(4) . ?
O1 C10 1.340(3) . ?
O2 C16 1.333(3) . ?
N3 N2 1.324(3) . ?
N3 C2 1.373(3) . ?
N3 C61 1.469(3) . ?
N1 N2 1.331(3) . ?
N1 C1 1.372(3) . ?
N1 C11 1.429(3) . ?
C2 C5 1.458(4) . ?
C2 C1 1.389(4) . ?
C5 C10 1.407(4) . ?
C5 C6 1.403(4) . ?
C11 C16 1.396(4) . ?
C11 C12 1.387(4) . ?
C10 C9 1.415(4) . ?
C9 C8 1.386(4) . ?
C9 C21 1.540(4) . ?
C7 C17 1.531(4) . ?
C7 C8 1.391(4) . ?
C7 C6 1.379(4) . ?
C17 C19 1.531(4) . ?
C17 C20 1.529(5) . ?
C17 C18 1.525(5) . ?
C8 H8 0.9500 . ?
C15 C16 1.413(4) . ?
C15 C14 1.389(4) . ?
C15 C29 1.541(4) . ?
C6 H6 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.390(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C13 C25 1.537(4) . ?
C13 C14 1.405(4) . ?
C21 C23 1.535(4) . ?
C21 C24 1.526(4) . ?
C21 C22 1.538(4) . ?
C25 C27 1.508(5) . ?
C25 C28 1.502(5) . ?
C25 C26 1.506(6) . ?
C14 H14 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C29 C30 1.529(4) . ?
C29 C31 1.534(5) . ?
C29 C32 1.537(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C101 1.525(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C102 C103 1.504(5) . ?
C104 H10E 0.9900 . ?
C104 H10F 0.9900 . ?
C104 C105 1.535(6) . ?
C101 H10G 0.9800 . ?
C101 H10H 0.9800 . ?
C101 H10I 0.9800 . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C103 H10M 0.9800 . ?
C103 H10N 0.9800 . ?
C103 H10O 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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
O1 Mo01 O2 155.87(8) . . ?
O1 Mo01 C1 77.31(9) . . ?
O2 Mo01 C1 78.79(9) . . ?
O11 Mo01 O1 96.37(10) . . ?
O11 Mo01 O2 98.62(11) . . ?
O11 Mo01 O10 113.65(14) . . ?
O11 Mo01 C1 120.84(12) . . ?
O10 Mo01 O1 97.59(11) . . ?
O10 Mo01 O2 93.58(10) . . ?
O10 Mo01 C1 125.51(12) . . ?
O100 P100 C100 113.30(18) . . ?
O100 P100 C102 110.96(17) . . ?
O100 P100 C104 113.12(18) . . ?
C102 P100 C100 107.69(19) . . ?
C104 P100 C100 104.24(18) . . ?
C104 P100 C102 107.1(2) . . ?
C10 O1 Mo01 143.40(18) . . ?
C16 O2 Mo01 140.50(18) . . ?
N2 N3 C2 112.1(2) . . ?
N2 N3 C61 115.5(2) . . ?
C2 N3 C61 132.3(2) . . ?
N2 N1 C1 113.5(2) . . ?
N2 N1 C11 118.5(2) . . ?
C1 N1 C11 128.1(2) . . ?
N3 N2 N1 104.5(2) . . ?
N3 C2 C5 127.3(2) . . ?
N3 C2 C1 106.1(2) . . ?
C1 C2 C5 126.5(2) . . ?
C10 C5 C2 117.3(2) . . ?
C6 C5 C2 123.3(3) . . ?
C6 C5 C10 119.2(2) . . ?
N1 C1 Mo01 127.01(19) . . ?
N1 C1 C2 103.8(2) . . ?
C2 C1 Mo01 129.0(2) . . ?
C16 C11 N1 117.7(2) . . ?
C12 C11 N1 119.9(2) . . ?
C12 C11 C16 122.4(3) . . ?
O1 C10 C5 120.6(2) . . ?
O1 C10 C9 118.6(2) . . ?
C5 C10 C9 120.8(2) . . ?
C10 C9 C21 121.8(2) . . ?
C8 C9 C10 116.7(3) . . ?
C8 C9 C21 121.4(3) . . ?
C8 C7 C17 120.0(3) . . ?
C6 C7 C17 121.9(3) . . ?
C6 C7 C8 118.0(3) . . ?
C19 C17 C7 109.2(3) . . ?
C20 C17 C7 109.5(3) . . ?
C20 C17 C19 108.4(3) . . ?
C18 C17 C7 112.3(2) . . ?
C18 C17 C19 108.9(3) . . ?
C18 C17 C20 108.5(3) . . ?
C9 C8 C7 124.0(3) . . ?
C9 C8 H8 118.0 . . ?
C7 C8 H8 118.0 . . ?
C16 C15 C29 120.6(3) . . ?
C14 C15 C16 117.5(3) . . ?
C14 C15 C29 121.8(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
O2 C16 C11 121.5(2) . . ?
O2 C16 C15 119.7(3) . . ?
C11 C16 C15 118.8(3) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.9(3) . . ?
C13 C12 H12 120.1 . . ?
N3 C61 H61A 109.5 . . ?
N3 C61 H61B 109.5 . . ?
N3 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C12 C13 C25 121.6(3) . . ?
C12 C13 C14 117.4(3) . . ?
C14 C13 C25 121.0(3) . . ?
C23 C21 C9 111.6(2) . . ?
C23 C21 C22 110.3(3) . . ?
C24 C21 C9 111.6(2) . . ?
C24 C21 C23 106.8(3) . . ?
C24 C21 C22 108.3(3) . . ?
C22 C21 C9 108.3(2) . . ?
C27 C25 C13 111.7(3) . . ?
C28 C25 C13 112.0(3) . . ?
C28 C25 C27 108.7(4) . . ?
C28 C25 C26 108.3(4) . . ?
C26 C25 C13 107.9(3) . . ?
C26 C25 C27 108.2(4) . . ?
C15 C14 C13 124.0(3) . . ?
C15 C14 H14 118.0 . . ?
C13 C14 H14 118.0 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C30 C29 C15 112.0(3) . . ?
C30 C29 C31 107.5(2) . . ?
C30 C29 C32 107.6(3) . . ?
C31 C29 C15 109.8(3) . . ?
C31 C29 C32 109.9(3) . . ?
C32 C29 C15 109.9(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P100 C100 H10A 108.8 . . ?
P100 C100 H10B 108.8 . . ?
H10A C100 H10B 107.6 . . ?
C101 C100 P100 114.0(3) . . ?
C101 C100 H10A 108.8 . . ?
C101 C100 H10B 108.8 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P100 C102 H10C 108.2 . . ?
P100 C102 H10D 108.2 . . ?
H10C C102 H10D 107.3 . . ?
C103 C102 P100 116.4(3) . . ?
C103 C102 H10C 108.2 . . ?
C103 C102 H10D 108.2 . . ?
P100 C104 H10E 109.0 . . ?
P100 C104 H10F 109.0 . . ?
H10E C104 H10F 107.8 . . ?
C105 C104 P100 112.9(3) . . ?
C105 C104 H10E 109.0 . . ?
C105 C104 H10F 109.0 . . ?
C100 C101 H10G 109.5 . . ?
C100 C101 H10H 109.5 . . ?
C100 C101 H10I 109.5 . . ?
H10G C101 H10H 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
C104 C105 H10J 109.5 . . ?
C104 C105 H10K 109.5 . . ?
C104 C105 H10L 109.5 . . ?
H10J C105 H10K 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
C102 C103 H10M 109.5 . . ?
C102 C103 H10N 109.5 . . ?
C102 C103 H10O 109.5 . . ?
H10M C103 H10N 109.5 . . ?
H10M C103 H10O 109.5 . . ?
H10N C103 H10O 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

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
Mo01 O1 C10 C5 -32.9(5) . . . . ?
Mo01 O1 C10 C9 146.0(3) . . . . ?
Mo01 O2 C16 C11 -30.6(5) . . . . ?
Mo01 O2 C16 C15 150.8(2) . . . . ?
O1 C10 C9 C8 178.6(3) . . . . ?
O1 C10 C9 C21 -6.4(4) . . . . ?
N3 C2 C5 C10 -177.8(3) . . . . ?
N3 C2 C5 C6 7.0(5) . . . . ?
N3 C2 C1 Mo01 -175.5(2) . . . . ?
N3 C2 C1 N1 0.2(3) . . . . ?
N1 C11 C16 O2 0.7(4) . . . . ?
N1 C11 C16 C15 179.3(2) . . . . ?
N1 C11 C12 C13 -179.5(3) . . . . ?
N2 N3 C2 C5 -177.3(3) . . . . ?
N2 N3 C2 C1 0.0(3) . . . . ?
N2 N1 C1 Mo01 175.51(19) . . . . ?
N2 N1 C1 C2 -0.4(3) . . . . ?
N2 N1 C11 C16 -166.9(3) . . . . ?
N2 N1 C11 C12 13.1(4) . . . . ?
O100 P100 C100 C101 -56.1(3) . . . . ?
O100 P100 C102 C103 172.8(4) . . . . ?
O100 P100 C104 C105 51.5(3) . . . . ?
C2 N3 N2 N1 -0.2(3) . . . . ?
C2 C5 C10 O1 5.1(4) . . . . ?
C2 C5 C10 C9 -173.8(3) . . . . ?
C2 C5 C6 C7 174.9(3) . . . . ?
C5 C2 C1 Mo01 1.8(4) . . . . ?
C5 C2 C1 N1 177.6(3) . . . . ?
C5 C10 C9 C8 -2.5(4) . . . . ?
C5 C10 C9 C21 172.5(3) . . . . ?
C1 N1 N2 N3 0.3(3) . . . . ?
C1 N1 C11 C16 13.3(4) . . . . ?
C1 N1 C11 C12 -166.7(3) . . . . ?
C1 C2 C5 C10 5.4(4) . . . . ?
C1 C2 C5 C6 -169.8(3) . . . . ?
C11 N1 N2 N3 -179.4(2) . . . . ?
C11 N1 C1 Mo01 -4.7(4) . . . . ?
C11 N1 C1 C2 179.4(3) . . . . ?
C11 C12 C13 C25 -178.1(3) . . . . ?
C11 C12 C13 C14 -0.6(4) . . . . ?
C10 C5 C6 C7 -0.3(4) . . . . ?
C10 C9 C8 C7 2.2(4) . . . . ?
C10 C9 C21 C23 58.2(4) . . . . ?
C10 C9 C21 C24 177.6(3) . . . . ?
C10 C9 C21 C22 -63.4(4) . . . . ?
C17 C7 C8 C9 176.5(3) . . . . ?
C17 C7 C6 C5 -177.5(3) . . . . ?
C8 C9 C21 C23 -126.9(3) . . . . ?
C8 C9 C21 C24 -7.6(4) . . . . ?
C8 C9 C21 C22 111.4(3) . . . . ?
C8 C7 C17 C19 -61.0(4) . . . . ?
C8 C7 C17 C20 57.6(4) . . . . ?
C8 C7 C17 C18 178.1(3) . . . . ?
C8 C7 C6 C5 -0.1(4) . . . . ?
C6 C5 C10 O1 -179.5(3) . . . . ?
C6 C5 C10 C9 1.6(4) . . . . ?
C6 C7 C17 C19 116.3(3) . . . . ?
C6 C7 C17 C20 -125.1(3) . . . . ?
C6 C7 C17 C18 -4.6(4) . . . . ?
C6 C7 C8 C9 -0.9(5) . . . . ?
C16 C11 C12 C13 0.5(5) . . . . ?
C16 C15 C14 C13 -1.1(4) . . . . ?
C16 C15 C29 C30 177.6(3) . . . . ?
C16 C15 C29 C31 58.1(4) . . . . ?
C16 C15 C29 C32 -62.8(4) . . . . ?
C12 C11 C16 O2 -179.3(3) . . . . ?
C12 C11 C16 C15 -0.7(4) . . . . ?
C12 C13 C25 C27 -144.5(4) . . . . ?
C12 C13 C25 C28 -22.4(5) . . . . ?
C12 C13 C25 C26 96.6(4) . . . . ?
C12 C13 C14 C15 0.9(5) . . . . ?
C61 N3 N2 N1 -177.8(2) . . . . ?
C61 N3 C2 C5 -0.2(5) . . . . ?
C61 N3 C2 C1 177.1(3) . . . . ?
C21 C9 C8 C7 -172.9(3) . . . . ?
C25 C13 C14 C15 178.4(3) . . . . ?
C14 C15 C16 O2 179.6(3) . . . . ?
C14 C15 C16 C11 0.9(4) . . . . ?
C14 C15 C29 C30 -3.7(4) . . . . ?
C14 C15 C29 C31 -123.1(3) . . . . ?
C14 C15 C29 C32 115.9(3) . . . . ?
C14 C13 C25 C27 38.1(5) . . . . ?
C14 C13 C25 C28 160.2(4) . . . . ?
C14 C13 C25 C26 -80.7(4) . . . . ?
C29 C15 C16 O2 -1.7(4) . . . . ?
C29 C15 C16 C11 179.7(3) . . . . ?
C29 C15 C14 C13 -179.8(3) . . . . ?
C100 P100 C102 C103 48.3(4) . . . . ?
C100 P100 C104 C105 175.0(3) . . . . ?
C102 P100 C100 C101 67.0(3) . . . . ?
C102 P100 C104 C105 -71.0(3) . . . . ?
C104 P100 C100 C101 -179.5(3) . . . . ?
C104 P100 C102 C103 -63.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sh_018n_0m
_database_code_depnum_ccdc_archive 'CCDC 2383973'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2024-09-13 deposited with the CCDC.	2025-01-27 downloaded from the CCDC.
;
_audit_creation_date             2022-02-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H86 Mo2 N6 O7'
_chemical_formula_sum            'C62 H86 Mo2 N6 O7'
_chemical_formula_weight         1219.24
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9865(6)
_cell_length_b                   14.1189(6)
_cell_length_c                   23.4098(13)
_cell_angle_alpha                88.577(2)
_cell_angle_beta                 87.967(2)
_cell_angle_gamma                77.070(2)
_cell_volume                     3214.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6182
_cell_measurement_temperature    172(2)
_cell_measurement_theta_max      22.82
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1171 before and 0.0511 after correction.
The Ratio of minimum to maximum transmission is 0.9234.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1312
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            129772
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.431
_diffrn_reflns_theta_min         2.093
_diffrn_ambient_temperature      172.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9592
_reflns_number_total             13221
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker Apex4 auite, 2022'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.248
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         13221
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.071
_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)+(0.0737P)²+1.2310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1521
_refine_special_details          ?
_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. Shared sites
{N1A, C3}
{C2A, N4}
{N1, C4}
{C2, N5}
3. Uiso/Uaniso restraints and constraints
Uanis(C20A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C61A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N1A) = Uanis(C3)
Uanis(C2A) = Uanis(N4)
Uanis(N1) = Uanis(C2)
Uanis(N1) = Uanis(C4)
Uanis(C2) = Uanis(N5)
Uanis(C3) = Uanis(C2A)
4. Others
 Sof(C61A)=Sof(H61G)=Sof(H61H)=Sof(H61I)=Sof(C61C)=Sof(H61J)=Sof(H61K)=
 Sof(H61L)=1-FVAR(1)
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C61B)=Sof(H61D)=Sof(H61E)=
 Sof(H61F)=FVAR(1)
 Sof(C3)=Sof(N4)=1-FVAR(2)
 Sof(N1A)=Sof(C2A)=FVAR(2)
 Sof(C4)=Sof(N5)=1-FVAR(3)
 Sof(N1)=Sof(C2)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C12(H12), C12A(H12A), C6A(H6A), C14A(H14A), C14(H14), C8(H8), C8A(H8A)
5.b Idealised Me refined as rotating group:
 C32A(H32A,H32B,H32C), C30(H30A,H30B,H30C), C32(H32D,H32E,H32F), C31(H31A,H31B,
 H31C), C23(H23A,H23B,H23C), C30A(H30D,H30E,H30F), C27A(H27A,H27B,H27C),
 C28A(H28A,H28B,H28C), C23A(H23D,H23E,H23F), C26A(H26A,H26B,H26C), C24A(H24A,
 H24B,H24C), C31A(H31D,H31E,H31F), C27(H27D,H27E,H27F), C28(H28D,H28E,H28F),
 C22(H22A,H22B,H22C), C24(H24D,H24E,H24F), C26(H26D,H26E,H26F), C19A(H19A,H19B,
 H19C), C22A(H22D,H22E,H22F), C18(H18A,H18B,H18C), C18A(H18D,H18E,H18F),
 C20(H20A,H20B,H20C), C19(H19D,H19E,H19F), C20A(H20D,H20E,H20F), C61(H61A,H61B,
 H61C), C61B(H61D,H61E,H61F), C61A(H61G,H61H,H61I), C61C(H61J,H61K,H61L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.34030(3) 0.45301(2) 0.35680(2) 0.02959(10) Uani 1 1 d . . . . .
Mo1A Mo 0.36457(3) 0.25666(2) 0.24993(2) 0.03036(11) Uani 1 1 d . . . . .
O10 O 0.3253(3) 0.35307(18) 0.30681(11) 0.0359(6) Uani 1 1 d . . . . .
O2 O 0.4121(3) 0.5167(2) 0.28935(11) 0.0397(7) Uani 1 1 d . . . . .
O2A O 0.5610(3) 0.23049(19) 0.27118(12) 0.0374(6) Uani 1 1 d . . . . .
O1A O 0.2159(3) 0.34372(19) 0.20691(12) 0.0373(6) Uani 1 1 d . . . . .
O1 O 0.3596(3) 0.3543(2) 0.41857(13) 0.0494(8) Uani 1 1 d . . . . .
O11A O 0.3045(3) 0.1587(2) 0.26825(12) 0.0455(7) Uani 1 1 d . . . . .
O11 O 0.1955(3) 0.5282(2) 0.37752(15) 0.0531(8) Uani 1 1 d . . . . .
N1 N 0.6005(4) 0.5380(2) 0.37211(14) 0.0338(6) Uani 0.66(3) 1 d . . P A 5
N3 N 0.7062(4) 0.4640(3) 0.44340(16) 0.0485(9) Uani 1 1 d . . . . .
N1A N 0.5930(4) 0.2131(3) 0.15215(15) 0.0391(6) Uani 0.71(3) 1 d . . P B 3
C2 C 0.5866(4) 0.4335(3) 0.44071(15) 0.0338(6) Uani 0.66(3) 1 d . . P A 5
C5 C 0.5504(4) 0.3582(3) 0.47749(16) 0.0333(9) Uani 1 1 d . . . . .
N2 N 0.7130(4) 0.5280(3) 0.40169(16) 0.0509(10) Uani 1 1 d . . . . .
C1 C 0.5163(4) 0.4817(3) 0.39518(15) 0.0308(8) Uani 1 1 d . . . . .
C11 C 0.5801(5) 0.6000(3) 0.32199(17) 0.0366(9) Uani 1 1 d . . . . .
C2A C 0.3942(4) 0.2741(3) 0.11548(16) 0.0391(6) Uani 0.71(3) 1 d . . P B 3
N3A N 0.4969(5) 0.2664(3) 0.07508(17) 0.0601(11) Uani 1 1 d . . . . .
C10A C 0.1648(4) 0.3424(3) 0.15505(18) 0.0369(9) Uani 1 1 d . . . . .
C15 C 0.4717(4) 0.6427(3) 0.23109(17) 0.0372(9) Uani 1 1 d . . . . .
C16 C 0.4848(4) 0.5851(3) 0.28202(17) 0.0346(9) Uani 1 1 d . . . . .
C11A C 0.7010(4) 0.1681(3) 0.18861(18) 0.0388(9) Uani 1 1 d . . . . .
C5A C 0.2491(5) 0.3090(3) 0.10706(18) 0.0392(9) Uani 1 1 d . . . . .
C1A C 0.4557(4) 0.2401(3) 0.16634(17) 0.0344(9) Uani 1 1 d . . . . .
C6 C 0.6336(5) 0.3143(3) 0.52209(16) 0.0372(9) Uani 1 1 d . . . . .
H6 H 0.7097 0.3401 0.5318 0.045 Uiso 1 1 calc R . . . .
C10 C 0.4355(5) 0.3221(3) 0.46344(16) 0.0353(9) Uani 1 1 d . . . . .
C15A C 0.7835(4) 0.1286(3) 0.28392(18) 0.0371(9) Uani 1 1 d . . . . .
C13 C 0.6400(4) 0.7298(3) 0.26503(17) 0.0380(9) Uani 1 1 d . . . . .
C12 C 0.6554(5) 0.6721(3) 0.31388(17) 0.0383(9) Uani 1 1 d . . . . .
H12 H 0.7173 0.6813 0.3421 0.046 Uiso 1 1 calc R . . . .
C12A C 0.8266(4) 0.1171(3) 0.16481(18) 0.0405(10) Uani 1 1 d . . . . .
H12A H 0.8396 0.1144 0.1244 0.049 Uiso 1 1 calc R . . . .
C16A C 0.6767(4) 0.1765(3) 0.24844(17) 0.0350(9) Uani 1 1 d . . . . .
C6A C 0.1920(5) 0.3040(3) 0.05296(19) 0.0455(11) Uani 1 1 d . . . . .
H6A H 0.2504 0.2797 0.0212 0.055 Uiso 1 1 calc R . . . .
C29 C 0.3700(5) 0.6295(3) 0.18582(18) 0.0397(10) Uani 1 1 d . . . . .
C13A C 0.9305(4) 0.0713(3) 0.19889(18) 0.0370(9) Uani 1 1 d . . . . .
N2A N 0.6189(5) 0.2295(3) 0.09673(18) 0.0617(12) Uani 1 1 d . . . . .
C9 C 0.4007(5) 0.2451(3) 0.49700(17) 0.0403(10) Uani 1 1 d . . . . .
C25 C 0.7187(5) 0.8106(3) 0.25343(18) 0.0438(11) Uani 1 1 d . . . . .
C7 C 0.6079(5) 0.2348(3) 0.55219(17) 0.0409(10) Uani 1 1 d . . . . .
C25A C 1.0707(5) 0.0218(3) 0.17266(19) 0.0407(10) Uani 1 1 d . . . . .
C9A C 0.0227(5) 0.3761(3) 0.14765(19) 0.0433(10) Uani 1 1 d . . . . .
C14A C 0.9058(5) 0.0780(3) 0.25831(18) 0.0392(9) Uani 1 1 d . . . . .
H14A H 0.9769 0.0461 0.2825 0.047 Uiso 1 1 calc R . . . .
C14 C 0.5483(5) 0.7125(3) 0.22496(17) 0.0391(10) Uani 1 1 d . . . . .
H14 H 0.5380 0.7516 0.1911 0.047 Uiso 1 1 calc R . . . .
C8 C 0.4906(5) 0.2045(3) 0.53933(17) 0.0437(11) Uani 1 1 d . . . . .
H8 H 0.4697 0.1517 0.5612 0.052 Uiso 1 1 calc R . . . .
C29A C 0.7670(5) 0.1348(3) 0.34974(18) 0.0406(10) Uani 1 1 d . . . . .
C21 C 0.2723(5) 0.2080(3) 0.48482(19) 0.0460(11) Uani 1 1 d . . . . .
C17 C 0.7151(5) 0.1769(3) 0.59284(18) 0.0453(11) Uani 1 1 d . . . . .
C32A C 0.8906(5) 0.0708(4) 0.3796(2) 0.0519(12) Uani 1 1 d . . . . .
H32A H 0.9003 0.0030 0.3686 0.078 Uiso 1 1 calc GR . . . .
H32B H 0.8761 0.0761 0.4211 0.078 Uiso 1 1 calc GR . . . .
H32C H 0.9743 0.0925 0.3680 0.078 Uiso 1 1 calc GR . . . .
C21A C -0.0731(5) 0.4167(3) 0.1987(2) 0.0508(12) Uani 1 1 d . . . . .
C30 C 0.3804(6) 0.6951(4) 0.13266(19) 0.0542(13) Uani 1 1 d . . . . .
H30A H 0.3529 0.7635 0.1435 0.081 Uiso 1 1 calc GR . . . .
H30B H 0.3196 0.6821 0.1033 0.081 Uiso 1 1 calc GR . . . .
H30C H 0.4754 0.6813 0.1175 0.081 Uiso 1 1 calc GR . . . .
C7A C 0.0533(5) 0.3341(3) 0.0460(2) 0.0535(12) Uani 1 1 d . . . . .
C32 C 0.2231(5) 0.6580(4) 0.2106(2) 0.0527(12) Uani 1 1 d . . . . .
H32D H 0.2123 0.6145 0.2429 0.079 Uiso 1 1 calc GR . . . .
H32E H 0.1582 0.6527 0.1811 0.079 Uiso 1 1 calc GR . . . .
H32F H 0.2048 0.7252 0.2238 0.079 Uiso 1 1 calc GR . . . .
C31 C 0.4010(5) 0.5238(3) 0.16473(19) 0.0488(11) Uani 1 1 d . . . . .
H31A H 0.4915 0.5087 0.1453 0.073 Uiso 1 1 calc GR . . . .
H31B H 0.3307 0.5164 0.1381 0.073 Uiso 1 1 calc GR . . . .
H31C H 0.4003 0.4792 0.1975 0.073 Uiso 1 1 calc GR . . . .
C23 C 0.2816(6) 0.1654(4) 0.4242(2) 0.0563(13) Uani 1 1 d . . . . .
H23A H 0.2847 0.2169 0.3957 0.084 Uiso 1 1 calc GR . . . .
H23B H 0.2009 0.1385 0.4183 0.084 Uiso 1 1 calc GR . . . .
H23C H 0.3651 0.1139 0.4202 0.084 Uiso 1 1 calc GR . . . .
C30A C 0.7583(6) 0.2395(3) 0.3677(2) 0.0577(13) Uani 1 1 d . . . . .
H30D H 0.8444 0.2585 0.3569 0.087 Uiso 1 1 calc GR . . . .
H30E H 0.7431 0.2442 0.4093 0.087 Uiso 1 1 calc GR . . . .
H30F H 0.6818 0.2830 0.3486 0.087 Uiso 1 1 calc GR . . . .
C27A C 1.1385(5) 0.1034(3) 0.1499(2) 0.0548(12) Uani 1 1 d . . . . .
H27A H 1.0837 0.1395 0.1192 0.082 Uiso 1 1 calc GR . . . .
H27B H 1.2314 0.0752 0.1351 0.082 Uiso 1 1 calc GR . . . .
H27C H 1.1435 0.1476 0.1810 0.082 Uiso 1 1 calc GR . . . .
C8A C -0.0278(5) 0.3698(4) 0.0939(2) 0.0564(13) Uani 1 1 d . . . . .
H8A H -0.1241 0.3911 0.0894 0.068 Uiso 1 1 calc R . . . .
C28A C 1.1656(5) -0.0380(3) 0.2166(2) 0.0548(12) Uani 1 1 d . . . . .
H28A H 1.1803 0.0045 0.2472 0.082 Uiso 1 1 calc GR . . . .
H28B H 1.2541 -0.0673 0.1980 0.082 Uiso 1 1 calc GR . . . .
H28C H 1.1234 -0.0893 0.2329 0.082 Uiso 1 1 calc GR . . . .
C23A C -0.0681(5) 0.3395(4) 0.2458(2) 0.0603(14) Uani 1 1 d . . . . .
H23D H -0.0969 0.2833 0.2307 0.090 Uiso 1 1 calc GR . . . .
H23E H -0.1302 0.3665 0.2776 0.090 Uiso 1 1 calc GR . . . .
H23F H 0.0259 0.3191 0.2593 0.090 Uiso 1 1 calc GR . . . .
C26A C 1.0531(5) -0.0429(4) 0.1235(2) 0.0548(13) Uani 1 1 d . . . . .
H26A H 1.0145 -0.0969 0.1384 0.082 Uiso 1 1 calc GR . . . .
H26B H 1.1427 -0.0686 0.1048 0.082 Uiso 1 1 calc GR . . . .
H26C H 0.9908 -0.0047 0.0958 0.082 Uiso 1 1 calc GR . . . .
C24A C -0.0301(6) 0.5045(3) 0.2226(2) 0.0578(13) Uani 1 1 d . . . . .
H24A H 0.0652 0.4853 0.2347 0.087 Uiso 1 1 calc GR . . . .
H24B H -0.0903 0.5291 0.2554 0.087 Uiso 1 1 calc GR . . . .
H24C H -0.0376 0.5555 0.1929 0.087 Uiso 1 1 calc GR . . . .
C31A C 0.6394(5) 0.1003(4) 0.3710(2) 0.0568(13) Uani 1 1 d . . . . .
H31D H 0.5577 0.1412 0.3539 0.085 Uiso 1 1 calc GR . . . .
H31E H 0.6309 0.1049 0.4127 0.085 Uiso 1 1 calc GR . . . .
H31F H 0.6478 0.0326 0.3601 0.085 Uiso 1 1 calc GR . . . .
C27 C 0.8044(6) 0.7891(4) 0.1988(2) 0.0616(14) Uani 1 1 d . . . . .
H27D H 0.8651 0.7243 0.2018 0.092 Uiso 1 1 calc GR . . . .
H27E H 0.8599 0.8378 0.1927 0.092 Uiso 1 1 calc GR . . . .
H27F H 0.7437 0.7913 0.1666 0.092 Uiso 1 1 calc GR . . . .
C28 C 0.8154(7) 0.8170(5) 0.3010(2) 0.082(2) Uani 1 1 d . . . . .
H28D H 0.7620 0.8352 0.3366 0.123 Uiso 1 1 calc GR . . . .
H28E H 0.8681 0.8661 0.2908 0.123 Uiso 1 1 calc GR . . . .
H28F H 0.8786 0.7537 0.3065 0.123 Uiso 1 1 calc GR . . . .
C22 C 0.1427(6) 0.2897(4) 0.4907(3) 0.0732(17) Uani 1 1 d . . . . .
H22A H 0.1300 0.3106 0.5305 0.110 Uiso 1 1 calc GR . . . .
H22B H 0.0627 0.2658 0.4795 0.110 Uiso 1 1 calc GR . . . .
H22C H 0.1528 0.3447 0.4659 0.110 Uiso 1 1 calc GR . . . .
C24 C 0.2521(7) 0.1261(4) 0.5267(2) 0.0702(17) Uani 1 1 d . . . . .
H24D H 0.3258 0.0683 0.5201 0.105 Uiso 1 1 calc GR . . . .
H24E H 0.1631 0.1103 0.5205 0.105 Uiso 1 1 calc GR . . . .
H24F H 0.2547 0.1475 0.5660 0.105 Uiso 1 1 calc GR . . . .
C26 C 0.6176(6) 0.9085(3) 0.2460(3) 0.0656(15) Uani 1 1 d . . . . .
H26D H 0.5540 0.9039 0.2158 0.098 Uiso 1 1 calc GR . . . .
H26E H 0.6684 0.9585 0.2354 0.098 Uiso 1 1 calc GR . . . .
H26F H 0.5657 0.9258 0.2819 0.098 Uiso 1 1 calc GR . . . .
C19A C -0.1324(7) 0.4104(4) -0.0229(3) 0.083(2) Uani 1 1 d . . . . .
H19A H -0.2103 0.4093 0.0036 0.124 Uiso 1 1 calc GR . . . .
H19B H -0.1608 0.4069 -0.0622 0.124 Uiso 1 1 calc GR . . . .
H19C H -0.1013 0.4708 -0.0182 0.124 Uiso 1 1 calc GR . . . .
C22A C -0.2230(6) 0.4497(4) 0.1808(3) 0.0739(17) Uani 1 1 d . . . . .
H22D H -0.2291 0.4985 0.1499 0.111 Uiso 1 1 calc GR . . . .
H22E H -0.2804 0.4781 0.2136 0.111 Uiso 1 1 calc GR . . . .
H22F H -0.2553 0.3937 0.1675 0.111 Uiso 1 1 calc GR . . . .
C18 C 0.8181(7) 0.1087(5) 0.5557(3) 0.087(2) Uani 1 1 d . . . . .
H18A H 0.7745 0.0595 0.5403 0.130 Uiso 1 1 calc GR . . . .
H18B H 0.8963 0.0768 0.5786 0.130 Uiso 1 1 calc GR . . . .
H18C H 0.8502 0.1456 0.5241 0.130 Uiso 1 1 calc GR . . . .
C17A C -0.0155(7) 0.3239(5) -0.0100(3) 0.0794(19) Uani 1 1 d . . . . .
C18A C -0.0731(8) 0.2288(5) -0.0051(3) 0.097(2) Uani 1 1 d . . . . .
H18D H 0.0037 0.1717 -0.0058 0.146 Uiso 1 1 calc GR . . . .
H18E H -0.1323 0.2266 -0.0374 0.146 Uiso 1 1 calc GR . . . .
H18F H -0.1265 0.2288 0.0308 0.146 Uiso 1 1 calc GR . . . .
C20 C 0.7841(10) 0.2399(4) 0.6253(3) 0.126(4) Uani 1 1 d . . . . .
H20A H 0.8212 0.2829 0.5987 0.189 Uiso 1 1 calc GR . . . .
H20B H 0.8592 0.1995 0.6467 0.189 Uiso 1 1 calc GR . . . .
H20C H 0.7176 0.2791 0.6520 0.189 Uiso 1 1 calc GR . . . .
C19 C 0.6495(8) 0.1133(5) 0.6342(3) 0.104(3) Uani 1 1 d . . . . .
H19D H 0.5677 0.1533 0.6530 0.156 Uiso 1 1 calc GR . . . .
H19E H 0.7157 0.0842 0.6631 0.156 Uiso 1 1 calc GR . . . .
H19F H 0.6231 0.0617 0.6129 0.156 Uiso 1 1 calc GR . . . .
C20A C 0.0810(10) 0.3152(7) -0.0585(4) 0.129(3) Uani 1 1 d . U . . .
H20D H 0.1225 0.3719 -0.0605 0.194 Uiso 1 1 calc GR . . . .
H20E H 0.0325 0.3117 -0.0938 0.194 Uiso 1 1 calc GR . . . .
H20F H 0.1532 0.2560 -0.0539 0.194 Uiso 1 1 calc GR . . . .
C61 C 0.8257(8) 0.4496(5) 0.4766(3) 0.063(2) Uani 0.702(7) 1 d . . P A 1
H61A H 0.7993 0.4702 0.5159 0.094 Uiso 0.702(7) 1 calc GR . P A 1
H61B H 0.8883 0.4880 0.4601 0.094 Uiso 0.702(7) 1 calc GR . P A 1
H61C H 0.8718 0.3806 0.4769 0.094 Uiso 0.702(7) 1 calc GR . P A 1
C61B C 0.5032(8) 0.2951(8) 0.0154(3) 0.080(3) Uani 0.702(7) 1 d . . P B 1
H61D H 0.4886 0.2425 -0.0085 0.120 Uiso 0.702(7) 1 calc GR . P A 1
H61E H 0.5936 0.3085 0.0060 0.120 Uiso 0.702(7) 1 calc GR . P A 1
H61F H 0.4316 0.3537 0.0084 0.120 Uiso 0.702(7) 1 calc GR . P A 1
C61A C 0.8614(14) 0.5288(10) 0.3974(6) 0.036(3) Uani 0.298(7) 1 d . U P A 2
H61G H 0.8937 0.5210 0.3574 0.055 Uiso 0.298(7) 1 calc GR . P A 2
H61H H 0.9134 0.4753 0.4206 0.055 Uiso 0.298(7) 1 calc GR . P A 2
H61I H 0.8751 0.5908 0.4113 0.055 Uiso 0.298(7) 1 calc GR . P A 2
C61C C 0.706(2) 0.2200(15) 0.0475(9) 0.078(7) Uani 0.298(7) 1 d . . P B 2
H61J H 0.7834 0.2504 0.0539 0.117 Uiso 0.298(7) 1 calc GR . P A 2
H61K H 0.6546 0.2522 0.0149 0.117 Uiso 0.298(7) 1 calc GR . P A 2
H61L H 0.7413 0.1510 0.0394 0.117 Uiso 0.298(7) 1 calc GR . P A 2
C3 C 0.5930(4) 0.2131(3) 0.15215(15) 0.0391(6) Uani 0.29(3) 1 d . . P B 4
N4 N 0.3942(4) 0.2741(3) 0.11548(16) 0.0391(6) Uani 0.29(3) 1 d . . P B 4
C4 C 0.6005(4) 0.5380(2) 0.37211(14) 0.0338(6) Uani 0.34(3) 1 d . . P A 6
N5 N 0.5866(4) 0.4335(3) 0.44071(15) 0.0338(6) Uani 0.34(3) 1 d . . P A 6


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O10 1.890(3) . ?
Mo1 O2 1.989(3) . ?
Mo1 O1 1.968(3) . ?
Mo1 O11 1.656(3) . ?
Mo1 C1 2.123(4) . ?
Mo1A O10 1.896(3) . ?
Mo1A O2A 1.992(3) . ?
Mo1A O1A 1.990(3) . ?
Mo1A O11A 1.667(3) . ?
Mo1A C1A 2.124(4) . ?
O2 C16 1.336(4) . ?
O2A C16A 1.334(5) . ?
O1A C10A 1.335(5) . ?
O1 C10 1.328(5) . ?
N1 N2 1.319(5) . ?
N1 C1 1.370(5) . ?
N1 C11 1.439(5) . ?
N3 C2 1.361(5) . ?
N3 N2 1.325(5) . ?
N3 C61 1.421(8) . ?
N3 N5 1.361(5) . ?
N1A C11A 1.423(5) . ?
N1A C1A 1.370(5) . ?
N1A N2A 1.338(5) . ?
C2 C5 1.452(5) . ?
C2 C1 1.376(5) . ?
C5 C6 1.401(6) . ?
C5 C10 1.408(6) . ?
C5 N5 1.452(5) . ?
N2 C61A 1.485(14) . ?
N2 C4 1.319(5) . ?
C1 C4 1.370(5) . ?
C1 N5 1.376(5) . ?
C11 C16 1.410(6) . ?
C11 C12 1.401(5) . ?
C11 C4 1.439(5) . ?
C2A N3A 1.358(5) . ?
C2A C5A 1.440(6) . ?
C2A C1A 1.384(5) . ?
N3A N2A 1.327(6) . ?
N3A C61B 1.447(7) . ?
N3A N4 1.358(5) . ?
C10A C5A 1.405(6) . ?
C10A C9A 1.408(6) . ?
C15 C16 1.419(5) . ?
C15 C29 1.536(6) . ?
C15 C14 1.378(5) . ?
C11A C12A 1.404(6) . ?
C11A C16A 1.416(6) . ?
C11A C3 1.423(5) . ?
C5A C6A 1.417(6) . ?
C5A N4 1.440(6) . ?
C1A C3 1.370(5) . ?
C1A N4 1.384(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(5) . ?
C10 C9 1.424(5) . ?
C15A C16A 1.413(6) . ?
C15A C14A 1.392(6) . ?
C15A C29A 1.546(6) . ?
C13 C12 1.380(6) . ?
C13 C25 1.538(5) . ?
C13 C14 1.397(6) . ?
C12 H12 0.9500 . ?
C12A H12A 0.9500 . ?
C12A C13A 1.365(6) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.369(7) . ?
C29 C30 1.548(5) . ?
C29 C32 1.529(6) . ?
C29 C31 1.545(6) . ?
C13A C25A 1.532(6) . ?
C13A C14A 1.406(6) . ?
N2A C61C 1.411(18) . ?
N2A C3 1.338(5) . ?
C9 C8 1.386(6) . ?
C9 C21 1.527(7) . ?
C25 C27 1.511(6) . ?
C25 C28 1.518(7) . ?
C25 C26 1.528(7) . ?
C7 C8 1.380(7) . ?
C7 C17 1.537(6) . ?
C25A C27A 1.537(6) . ?
C25A C28A 1.530(6) . ?
C25A C26A 1.525(6) . ?
C9A C21A 1.541(7) . ?
C9A C8A 1.384(6) . ?
C14A H14A 0.9500 . ?
C14 H14 0.9500 . ?
C8 H8 0.9500 . ?
C29A C32A 1.535(6) . ?
C29A C30A 1.531(6) . ?
C29A C31A 1.526(7) . ?
C21 C23 1.546(6) . ?
C21 C22 1.533(7) . ?
C21 C24 1.540(6) . ?
C17 C18 1.508(7) . ?
C17 C20 1.479(8) . ?
C17 C19 1.531(7) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C21A C23A 1.525(7) . ?
C21A C24A 1.525(6) . ?
C21A C22A 1.536(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C7A C8A 1.396(7) . ?
C7A C17A 1.526(7) . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C32 H32F 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C8A H8A 0.9500 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9800 . ?
C28 H28F 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C19A C17A 1.521(8) . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17A C18A 1.576(9) . ?
C17A C20A 1.452(10) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61B H61D 0.9800 . ?
C61B H61E 0.9800 . ?
C61B H61F 0.9800 . ?
C61A H61G 0.9800 . ?
C61A H61H 0.9800 . ?
C61A H61I 0.9800 . ?
C61C H61J 0.9800 . ?
C61C H61K 0.9800 . ?
C61C H61L 0.9800 . ?

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
O10 Mo1 O2 86.62(11) . . ?
O10 Mo1 O1 86.83(12) . . ?
O10 Mo1 C1 129.91(13) . . ?
O2 Mo1 C1 82.47(13) . . ?
O1 Mo1 O2 152.51(14) . . ?
O1 Mo1 C1 81.41(13) . . ?
O11 Mo1 O10 116.95(14) . . ?
O11 Mo1 O2 105.98(15) . . ?
O11 Mo1 O1 100.78(16) . . ?
O11 Mo1 C1 113.06(15) . . ?
O10 Mo1A O2A 88.32(11) . . ?
O10 Mo1A O1A 85.37(11) . . ?
O10 Mo1A C1A 137.88(13) . . ?
O2A Mo1A C1A 81.65(13) . . ?
O1A Mo1A O2A 145.80(11) . . ?
O1A Mo1A C1A 80.78(14) . . ?
O11A Mo1A O10 112.37(13) . . ?
O11A Mo1A O2A 107.75(14) . . ?
O11A Mo1A O1A 105.72(14) . . ?
O11A Mo1A C1A 109.66(14) . . ?
Mo1 O10 Mo1A 162.62(17) . . ?
C16 O2 Mo1 134.9(2) . . ?
C16A O2A Mo1A 133.6(3) . . ?
C10A O1A Mo1A 134.7(2) . . ?
C10 O1 Mo1 141.2(3) . . ?
N2 N1 C1 111.0(3) . . ?
N2 N1 C11 120.7(3) . . ?
C1 N1 C11 128.3(3) . . ?
N2 N3 C2 109.6(3) . . ?
N2 N3 C61 109.9(4) . . ?
N2 N3 N5 109.6(3) . . ?
C1A N1A C11A 127.1(4) . . ?
N2A N1A C11A 120.7(4) . . ?
N2A N1A C1A 112.1(4) . . ?
N3 C2 C5 124.2(4) . . ?
N3 C2 C1 107.3(3) . . ?
C1 C2 C5 128.3(4) . . ?
C6 C5 C2 122.1(4) . . ?
C6 C5 C10 119.7(4) . . ?
C6 C5 N5 122.1(4) . . ?
C10 C5 C2 117.9(3) . . ?
C10 C5 N5 117.9(3) . . ?
N1 N2 N3 107.3(3) . . ?
N3 N2 C61A 103.4(6) . . ?
C4 N2 N3 107.3(3) . . ?
N1 C1 Mo1 126.0(3) . . ?
N1 C1 C2 104.7(3) . . ?
C2 C1 Mo1 128.0(3) . . ?
C4 C1 Mo1 126.0(3) . . ?
C4 C1 N5 104.7(3) . . ?
N5 C1 Mo1 128.0(3) . . ?
C16 C11 N1 118.4(3) . . ?
C16 C11 C4 118.4(3) . . ?
C12 C11 N1 119.7(4) . . ?
C12 C11 C16 122.0(4) . . ?
C12 C11 C4 119.7(4) . . ?
N3A C2A C5A 126.9(4) . . ?
N3A C2A C1A 106.6(4) . . ?
C1A C2A C5A 126.5(4) . . ?
N2A N3A C2A 111.7(4) . . ?
N2A N3A C61B 113.8(5) . . ?
N2A N3A N4 111.7(4) . . ?
O1A C10A C5A 121.9(4) . . ?
O1A C10A C9A 119.5(4) . . ?
C5A C10A C9A 118.6(4) . . ?
C16 C15 C29 120.2(3) . . ?
C14 C15 C16 118.0(4) . . ?
C14 C15 C29 121.7(4) . . ?
O2 C16 C11 122.5(3) . . ?
O2 C16 C15 119.6(4) . . ?
C11 C16 C15 117.9(3) . . ?
C12A C11A N1A 119.8(4) . . ?
C12A C11A C16A 122.1(4) . . ?
C12A C11A C3 119.8(4) . . ?
C16A C11A N1A 118.1(4) . . ?
C16A C11A C3 118.1(4) . . ?
C10A C5A C2A 117.8(4) . . ?
C10A C5A C6A 120.9(4) . . ?
C10A C5A N4 117.8(4) . . ?
C6A C5A C2A 121.1(4) . . ?
C6A C5A N4 121.1(4) . . ?
N1A C1A Mo1A 127.0(3) . . ?
N1A C1A C2A 104.5(3) . . ?
C2A C1A Mo1A 127.2(3) . . ?
C3 C1A Mo1A 127.0(3) . . ?
C3 C1A N4 104.5(3) . . ?
N4 C1A Mo1A 127.2(3) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.8(4) . . ?
C7 C6 H6 119.1 . . ?
O1 C10 C5 122.9(3) . . ?
O1 C10 C9 117.6(4) . . ?
C5 C10 C9 119.4(4) . . ?
C16A C15A C29A 120.8(4) . . ?
C14A C15A C16A 118.6(4) . . ?
C14A C15A C29A 120.6(4) . . ?
C12 C13 C25 123.0(4) . . ?
C12 C13 C14 117.4(4) . . ?
C14 C13 C25 119.7(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 H12 119.9 . . ?
C11A C12A H12A 119.6 . . ?
C13A C12A C11A 120.9(4) . . ?
C13A C12A H12A 119.6 . . ?
O2A C16A C11A 122.3(4) . . ?
O2A C16A C15A 120.5(4) . . ?
C15A C16A C11A 117.2(4) . . ?
C5A C6A H6A 119.7 . . ?
C7A C6A C5A 120.6(4) . . ?
C7A C6A H6A 119.7 . . ?
C15 C29 C30 110.9(3) . . ?
C15 C29 C31 111.3(4) . . ?
C32 C29 C15 109.6(4) . . ?
C32 C29 C30 107.9(4) . . ?
C32 C29 C31 110.3(4) . . ?
C31 C29 C30 106.7(4) . . ?
C12A C13A C25A 120.5(4) . . ?
C12A C13A C14A 117.1(4) . . ?
C14A C13A C25A 122.2(4) . . ?
N3A N2A N1A 105.1(4) . . ?
N3A N2A C61C 102.0(10) . . ?
N3A N2A C3 105.1(4) . . ?
C10 C9 C21 120.7(4) . . ?
C8 C9 C10 116.8(4) . . ?
C8 C9 C21 122.5(4) . . ?
C27 C25 C13 109.1(4) . . ?
C27 C25 C28 107.6(5) . . ?
C27 C25 C26 108.4(4) . . ?
C28 C25 C13 112.0(4) . . ?
C28 C25 C26 109.6(4) . . ?
C26 C25 C13 110.1(4) . . ?
C6 C7 C8 117.0(4) . . ?
C6 C7 C17 120.3(4) . . ?
C8 C7 C17 122.3(4) . . ?
C13A C25A C27A 106.6(3) . . ?
C28A C25A C13A 112.5(4) . . ?
C28A C25A C27A 107.7(4) . . ?
C26A C25A C13A 110.6(4) . . ?
C26A C25A C27A 109.6(4) . . ?
C26A C25A C28A 109.7(4) . . ?
C10A C9A C21A 120.3(4) . . ?
C8A C9A C10A 118.1(4) . . ?
C8A C9A C21A 121.5(4) . . ?
C15A C14A C13A 124.1(4) . . ?
C15A C14A H14A 117.9 . . ?
C13A C14A H14A 117.9 . . ?
C15 C14 C13 124.6(4) . . ?
C15 C14 H14 117.7 . . ?
C13 C14 H14 117.7 . . ?
C9 C8 H8 117.5 . . ?
C7 C8 C9 125.0(4) . . ?
C7 C8 H8 117.5 . . ?
C32A C29A C15A 111.8(3) . . ?
C30A C29A C15A 109.4(4) . . ?
C30A C29A C32A 107.1(4) . . ?
C31A C29A C15A 110.8(4) . . ?
C31A C29A C32A 107.1(4) . . ?
C31A C29A C30A 110.5(4) . . ?
C9 C21 C23 111.0(4) . . ?
C9 C21 C22 110.9(4) . . ?
C9 C21 C24 112.3(4) . . ?
C22 C21 C23 109.4(5) . . ?
C22 C21 C24 106.7(4) . . ?
C24 C21 C23 106.3(4) . . ?
C18 C17 C7 106.0(4) . . ?
C18 C17 C19 106.7(5) . . ?
C20 C17 C7 112.7(4) . . ?
C20 C17 C18 110.5(6) . . ?
C20 C17 C19 110.0(5) . . ?
C19 C17 C7 110.7(4) . . ?
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 . . ?
C23A C21A C9A 110.8(4) . . ?
C23A C21A C24A 109.2(4) . . ?
C23A C21A C22A 107.6(4) . . ?
C24A C21A C9A 109.9(4) . . ?
C24A C21A C22A 107.7(4) . . ?
C22A C21A C9A 111.5(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C6A C7A C8A 117.4(4) . . ?
C6A C7A C17A 123.0(5) . . ?
C8A C7A C17A 119.5(5) . . ?
C29 C32 H32D 109.5 . . ?
C29 C32 H32E 109.5 . . ?
C29 C32 H32F 109.5 . . ?
H32D C32 H32E 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 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 . . ?
C9A C8A C7A 124.3(5) . . ?
C9A C8A H8A 117.8 . . ?
C7A C8A H8A 117.8 . . ?
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 . . ?
C21A C23A H23D 109.5 . . ?
C21A C23A H23E 109.5 . . ?
C21A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 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 . . ?
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 . . ?
C29A C31A H31D 109.5 . . ?
C29A C31A H31E 109.5 . . ?
C29A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C25 C27 H27D 109.5 . . ?
C25 C27 H27E 109.5 . . ?
C25 C27 H27F 109.5 . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
C25 C28 H28D 109.5 . . ?
C25 C28 H28E 109.5 . . ?
C25 C28 H28F 109.5 . . ?
H28D C28 H28E 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C24 H24D 109.5 . . ?
C21 C24 H24E 109.5 . . ?
C21 C24 H24F 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
C25 C26 H26D 109.5 . . ?
C25 C26 H26E 109.5 . . ?
C25 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17A C19A H19A 109.5 . . ?
C17A C19A H19B 109.5 . . ?
C17A C19A H19C 109.5 . . ?
C21A C22A H22D 109.5 . . ?
C21A C22A H22E 109.5 . . ?
C21A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7A C17A C18A 107.7(5) . . ?
C19A C17A C7A 112.6(5) . . ?
C19A C17A C18A 109.4(5) . . ?
C20A C17A C7A 111.8(6) . . ?
C20A C17A C19A 106.7(7) . . ?
C20A C17A C18A 108.5(6) . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C19 H19D 109.5 . . ?
C17 C19 H19E 109.5 . . ?
C17 C19 H19F 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C17A C20A H20D 109.5 . . ?
C17A C20A H20E 109.5 . . ?
C17A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
N3 C61 H61A 109.5 . . ?
N3 C61 H61B 109.5 . . ?
N3 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N3A C61B H61D 109.5 . . ?
N3A C61B H61E 109.5 . . ?
N3A C61B H61F 109.5 . . ?
H61D C61B H61E 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
N2 C61A H61G 109.5 . . ?
N2 C61A H61H 109.5 . . ?
N2 C61A H61I 109.5 . . ?
H61G C61A H61H 109.5 . . ?
H61G C61A H61I 109.5 . . ?
H61H C61A H61I 109.5 . . ?
N2A C61C H61J 109.5 . . ?
N2A C61C H61K 109.5 . . ?
N2A C61C H61L 109.5 . . ?
H61J C61C H61K 109.5 . . ?
H61J C61C H61L 109.5 . . ?
H61K C61C H61L 109.5 . . ?
C1A C3 C11A 127.1(4) . . ?
N2A C3 C11A 120.7(4) . . ?
N2A C3 C1A 112.1(4) . . ?
N3A N4 C5A 126.9(4) . . ?
N3A N4 C1A 106.6(4) . . ?
C1A N4 C5A 126.5(4) . . ?
N2 C4 C1 111.0(3) . . ?
N2 C4 C11 120.7(3) . . ?
C1 C4 C11 128.3(3) . . ?
N3 N5 C5 124.2(4) . . ?
N3 N5 C1 107.3(3) . . ?
C1 N5 C5 128.3(4) . . ?

_smtbx_masks_special_details     ?
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 -0.228 -0.624 0.000 367.1 23.2 ?
2 -0.005 0.441 0.368 47.1 1.3 ?
3 0.005 0.559 0.632 47.1 1.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sh_437wh_0m
_database_code_depnum_ccdc_archive 'CCDC 2383972'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2024-09-13 deposited with the CCDC.	2025-01-27 downloaded from the CCDC.
;
_audit_creation_date             2024-09-13
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H43 N3 O4 W, C2 H3 N'
_chemical_formula_sum            'C33 H46 N4 O4 W'
_chemical_formula_weight         746.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.186(3)
_cell_length_b                   22.3562(14)
_cell_length_c                   31.987(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.086(2)
_cell_angle_gamma                90
_cell_volume                     26367(3)
_cell_formula_units_Z            32
_cell_measurement_reflns_used    9368
_cell_measurement_temperature    153.00
_cell_measurement_theta_max      27.403
_cell_measurement_theta_min      2.314
_shelx_estimated_absorpt_T_max   0.843
_shelx_estimated_absorpt_T_min   0.618
_exptl_absorpt_coefficient_mu    3.546
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1167 before and 0.0663 after correction.
The Ratio of minimum to maximum transmission is 0.8317.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            268245
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.804
_diffrn_ambient_temperature      153.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_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_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17926
_reflns_number_total             25924
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         2.774
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1702
_refine_ls_number_reflns         25924
_refine_ls_number_restraints     313
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²+339.8689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1112
_refine_special_details          ?
_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
 C13-C25 \\sim C13-C3
 with sigma of 0.02
 C25-C26 \\sim C3-C4
 with sigma of 0.02
 C25-C28 \\sim C3-C34
 with sigma of 0.02
 C25-C27 \\sim C3-C33
 with sigma of 0.02
 C13-C26 \\sim C13-C4
 with sigma of 0.04
 C13-C28 \\sim C13-C34
 with sigma of 0.04
 C13-C27 \\sim C13-C33
 with sigma of 0.04
 C26-C28 \\sim C4-C34
 with sigma of 0.04
 C26-C27 \\sim C4-C33
 with sigma of 0.04
 C28-C27 \\sim C34-C33
 with sigma of 0.04
 C17B-C18B \\sim C17B-C35
 with sigma of 0.02
 C17B-C19B \\sim C17B-C36
 with sigma of 0.02
 C17B-C20B \\sim C17B-C37
 with sigma of 0.02
 C25B-C28B \\sim C25B-C40
 with sigma of 0.02
 C25B-C27B \\sim C25B-C39
 with sigma of 0.02
 C25B-C26B \\sim C25B-C38
 with sigma of 0.02
 C17C-C20C \\sim C17C-C20D
 with sigma of 0.02
 C17C-C19C \\sim C17C-C19D
 with sigma of 0.02
 C17C-C18C \\sim C17C-C18D
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C25 \\sim C26 \\sim C28 \\sim C27 \\sim C33 \\sim C3 \\sim C4 \\sim C34: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.02 within 1.7A
C25B \\sim C28B \\sim C27B \\sim C26B \\sim C40 \\sim C39 \\sim C38: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.02 within 1.7A
C17B \\sim C18B \\sim C19B \\sim C20B \\sim C35 \\sim C36 \\sim C37: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.02 within 1.7A
C17C \\sim C20C \\sim C19C \\sim C18C \\sim C20D \\sim C18D \\sim C19D: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.02 within 1.7A
4. Others
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C3)=Sof(C4)=Sof(H4A)=Sof(H4B)=
 Sof(H4C)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=1-FVAR(1)
 Sof(C25)=Sof(C26)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C28)=Sof(H28D)=Sof(H28E)=
 Sof(H28F)=Sof(C27)=Sof(H27D)=Sof(H27E)=Sof(H27F)=FVAR(1)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=1-FVAR(2)
 Sof(C18B)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19B)=Sof(H19A)=Sof(H19B)=
 Sof(H19C)=Sof(C20B)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(2)
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=1-FVAR(3)
 Sof(C28B)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C27B)=Sof(H27A)=Sof(H27B)=
 Sof(H27C)=Sof(C26B)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(3)
 Sof(C20D)=Sof(H20J)=Sof(H20K)=Sof(H20L)=Sof(C18D)=Sof(H18J)=Sof(H18K)=
 Sof(H18L)=Sof(C19D)=Sof(H19J)=Sof(H19K)=Sof(H19L)=1-FVAR(4)
 Sof(C20C)=Sof(H20G)=Sof(H20H)=Sof(H20I)=Sof(C19C)=Sof(H19G)=Sof(H19H)=
 Sof(H19I)=Sof(C18C)=Sof(H18G)=Sof(H18H)=Sof(H18I)=FVAR(4)
5.a Aromatic/amide H refined with riding coordinates:
 C6B(H6B), C8A(H8A), C6(H6), C12(H12), C6C(H6C), C6A(H6A), C14A(H14A),
 C12B(H12B), C14B(H14B), C8C(H8C), C14(H14), C14C(H14C), C12A(H12A), C8B(H8B),
 C12C(H12C), C8(H8)
5.b Idealised Me refined as rotating group:
 C32C(H32G,H32H,H32I), C23C(H23G,H23H,H23I), C22B(H22A,H22B,H22C), C61C(H61G,
 H61H,H61I), C32B(H32A,H32B,H32C), C32(H32D,H32E,H32F), C30B(H30A,H30B,H30C),
 C30(H30D,H30E,H30F), C31C(H31G,H31H,H31I), C20A(H20M,H20N,H20O), C31A(H31J,
 H31K,H31L), C61B(H61A,H61B,H61C), C32A(H32J,H32K,H32L), C23B(H23A,H23B,H23C),
 C23A(H23J,H23K,H23L), C19A(H19M,H19N,H19O), C22A(H22J,H22K,H22L), C61(H61D,
 H61E,H61F), C61A(H61J,H61K,H61L), C24C(H24G,H24H,H24I), C19(H19D,H19E,H19F),
 C22C(H22G,H22H,H22I), C23(H23D,H23E,H23F), C31B(H31A,H31B,H31C), C31(H31D,H31E,
 H31F), C27C(H27G,H27H,H27I), C30C(H30G,H30H,H30I), C401(H40D,H40E,H40F),
 C30A(H30J,H30K,H30L), C28A(H28J,H28K,H28L), C18A(H18M,H18N,H18O), C24B(H24A,
 H24B,H24C), C28B(H28A,H28B,H28C), C26A(H26J,H26K,H26L), C22(H22D,H22E,H22F),
 C24A(H24J,H24K,H24L), C20(H20D,H20E,H20F), C24(H24D,H24E,H24F), C301(H30M,H30N,
 H30O), C27A(H27J,H27K,H27L), C28C(H28G,H28H,H28I), C101(H10A,H10B,H10C),
 C201(H20P,H20Q,H20R), C18(H18D,H18E,H18F), C26C(H26G,H26H,H26I), C20C(H20G,
 H20H,H20I), C19C(H19G,H19H,H19I), C27B(H27A,H27B,H27C), C26B(H26A,H26B,H26C),
 C18C(H18G,H18H,H18I), C26(H26D,H26E,H26F), C18B(H18A,H18B,H18C), C28(H28D,H28E,
 H28F), C27(H27D,H27E,H27F), C33(H33A,H33B,H33C), C4(H4A,H4B,H4C), C34(H34A,
 H34B,H34C), C19B(H19A,H19B,H19C), C20B(H20A,H20B,H20C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C40(H40A,H40B,H40C), C39(H39A,H39B,
 H39C), C38(H38A,H38B,H38C), C20D(H20J,H20K,H20L), C18D(H18J,H18K,H18L),
 C19D(H19J,H19K,H19L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
W1B W 0.38917(2) 0.47516(2) 0.48616(2) 0.02566(7) Uani 1 1 d . . . . .
W1 W 0.43800(2) 1.02029(2) 0.48489(2) 0.02780(7) Uani 1 1 d . . . . .
W1C W 0.35851(2) 0.27693(2) 0.51368(2) 0.02596(7) Uani 1 1 d . . . . .
W1A W 0.31426(2) 0.73117(2) 0.51378(2) 0.02841(7) Uani 1 1 d . . . . .
O1B O 0.42290(12) 0.5011(2) 0.53853(15) 0.0303(11) Uani 1 1 d . . . . .
O2C O 0.37388(12) 0.3167(2) 0.56856(16) 0.0309(11) Uani 1 1 d . . . . .
O2B O 0.37377(12) 0.4348(2) 0.43162(15) 0.0307(11) Uani 1 1 d . . . . .
O2A O 0.30204(13) 0.74508(19) 0.56771(15) 0.0302(11) Uani 1 1 d . . . . .
O1 O 0.42709(15) 0.9990(2) 0.53839(16) 0.0356(12) Uani 1 1 d . . . . .
O2 O 0.44732(13) 1.0069(2) 0.42939(16) 0.0329(11) Uani 1 1 d . . . . .
O1C O 0.32488(13) 0.2510(2) 0.46093(16) 0.0341(12) Uani 1 1 d . . . . .
N1 N 0.43778(14) 0.8873(2) 0.44711(17) 0.0234(12) Uani 1 1 d . . . . .
O10C O 0.39182(14) 0.3051(3) 0.49157(17) 0.0429(13) Uani 1 1 d . . . . .
O11B O 0.35624(13) 0.4472(3) 0.50840(17) 0.0431(13) Uani 1 1 d . . . . .
O1A O 0.32828(15) 0.7521(2) 0.46228(16) 0.0363(12) Uani 1 1 d . . . . .
N3B N 0.49647(14) 0.4025(2) 0.49357(18) 0.0266(12) Uani 1 1 d . . . . .
N3C N 0.25138(14) 0.3498(2) 0.50567(18) 0.0259(12) Uani 1 1 d . . . . .
N1B N 0.44574(14) 0.4010(2) 0.44785(18) 0.0242(12) Uani 1 1 d . . . . .
N3 N 0.42881(17) 0.8272(2) 0.49345(19) 0.0325(14) Uani 1 1 d . . . . .
O10 O 0.47529(16) 1.0653(2) 0.50558(17) 0.0439(14) Uani 1 1 d . . . . .
N2C N 0.26757(14) 0.3686(3) 0.54534(18) 0.0279(12) Uani 1 1 d . . . . .
N1C N 0.30182(14) 0.3514(2) 0.55112(18) 0.0239(12) Uani 1 1 d . . . . .
O11A O 0.27752(16) 0.6874(2) 0.49034(17) 0.0441(14) Uani 1 1 d . . . . .
N2 N 0.43351(18) 0.8293(2) 0.45348(18) 0.0340(14) Uani 1 1 d . . . . .
N2A N 0.31887(17) 0.9217(2) 0.54533(18) 0.0303(13) Uani 1 1 d . . . . .
N3A N 0.32410(16) 0.9245(2) 0.50601(19) 0.0301(13) Uani 1 1 d . . . . .
C1C C 0.30820(16) 0.3212(3) 0.5173(2) 0.0179(13) Uani 1 1 d . . . . .
C16C C 0.36219(18) 0.3448(3) 0.5998(2) 0.0247(14) Uani 1 1 d . . . . .
C5C C 0.26613(16) 0.2960(3) 0.4432(2) 0.0214(13) Uani 1 1 d . . . . .
O10A O 0.35236(17) 0.6897(3) 0.53596(18) 0.0532(16) Uani 1 1 d . . . . .
N1A N 0.31351(15) 0.8638(2) 0.55136(18) 0.0251(12) Uani 1 1 d . . . . .
N2B N 0.48028(15) 0.3841(3) 0.45399(19) 0.0315(13) Uani 1 1 d . . . . .
C6B C 0.51315(18) 0.4418(3) 0.5887(2) 0.0268(15) Uani 1 1 d . . . . .
H6B H 0.530673 0.416282 0.581680 0.032 Uiso 1 1 calc R U . . .
O10B O 0.37827(15) 0.5458(2) 0.46540(18) 0.0467(15) Uani 1 1 d . . . . .
C10B C 0.45500(17) 0.4917(3) 0.5676(2) 0.0235(14) Uani 1 1 d . . . . .
C15 C 0.44746(18) 0.9844(3) 0.3566(2) 0.0277(14) Uani 1 1 d . . . . .
C2B C 0.47312(17) 0.4311(3) 0.5133(2) 0.0240(14) Uani 1 1 d . . . . .
C8A C 0.33035(19) 0.8254(3) 0.3617(2) 0.0298(15) Uani 1 1 d . . . . .
H8A H 0.332340 0.815247 0.333563 0.036 Uiso 1 1 calc R U . . .
C9C C 0.28627(18) 0.2337(3) 0.3908(2) 0.0264(14) Uani 1 1 d . . . . .
C2C C 0.27468(18) 0.3207(3) 0.4869(2) 0.0243(14) Uani 1 1 d . . . . .
C15C C 0.38623(17) 0.3538(3) 0.6408(2) 0.0254(14) Uani 1 1 d . . . . .
C11 C 0.44225(18) 0.9049(3) 0.4061(2) 0.0257(14) Uani 1 1 d . . . . .
C11B C 0.42129(18) 0.3886(3) 0.4072(2) 0.0253(14) Uani 1 1 d . . . . .
C16 C 0.44577(18) 0.9660(3) 0.3982(2) 0.0255(14) Uani 1 1 d . . . . .
C5B C 0.48131(17) 0.4556(3) 0.5567(2) 0.0240(14) Uani 1 1 d . . . . .
C6 C 0.42820(18) 0.8513(3) 0.5869(2) 0.0255(14) Uani 1 1 d . . . . .
H6 H 0.430668 0.810528 0.579795 0.031 Uiso 1 1 calc R U . . .
O11 O 0.39974(16) 1.0624(2) 0.46537(19) 0.0492(15) Uani 1 1 d . . . . .
C1A C 0.31478(17) 0.8281(3) 0.5174(2) 0.0234(14) Uani 1 1 d . . . . .
C11A C 0.30768(18) 0.8463(3) 0.5921(2) 0.0247(14) Uani 1 1 d . . . . .
C12 C 0.44220(19) 0.8617(3) 0.3750(2) 0.0292(16) Uani 1 1 d . . . . .
H12 H 0.440093 0.820608 0.381468 0.035 Uiso 1 1 calc R U . . .
C11C C 0.32649(18) 0.3645(3) 0.5924(2) 0.0250(14) Uani 1 1 d . . . . .
C6C C 0.23425(18) 0.3086(3) 0.4112(2) 0.0267(14) Uani 1 1 d . . . . .
H6C H 0.216674 0.334059 0.418178 0.032 Uiso 1 1 calc R U . . .
C16B C 0.38529(18) 0.4078(3) 0.4003(2) 0.0244(14) Uani 1 1 d . . . . .
O11C O 0.36928(15) 0.2062(2) 0.53377(18) 0.0465(15) Uani 1 1 d . . . . .
C16A C 0.30301(17) 0.7851(3) 0.5987(2) 0.0247(14) Uani 1 1 d . . . . .
C10A C 0.32877(19) 0.7956(3) 0.4327(2) 0.0280(15) Uani 1 1 d . . . . .
C15A C 0.29972(17) 0.7666(3) 0.6400(2) 0.0272(14) Uani 1 1 d . . . . .
C6A C 0.32393(18) 0.9001(3) 0.4120(2) 0.0260(14) Uani 1 1 d . . . . .
H6A H 0.321274 0.940800 0.419149 0.031 Uiso 1 1 calc R U . . .
C2 C 0.43054(17) 0.8826(3) 0.5121(2) 0.0241(14) Uani 1 1 d . . . . .
C29A C 0.2983(2) 0.7001(3) 0.6500(2) 0.0315(16) Uani 1 1 d . . . . .
C32C C 0.44580(19) 0.3512(3) 0.6201(3) 0.0379(18) Uani 1 1 d . . . . .
H32G H 0.470080 0.333440 0.626956 0.057 Uiso 1 1 calc R U . . .
H32H H 0.447887 0.394811 0.623036 0.057 Uiso 1 1 calc R U . . .
H32I H 0.432776 0.340980 0.590338 0.057 Uiso 1 1 calc R U . . .
C7A C 0.32568(17) 0.8853(3) 0.3706(2) 0.0252(14) Uani 1 1 d . . . . .
C23C C 0.3257(2) 0.1413(3) 0.4088(2) 0.044(2) Uani 1 1 d . . . . .
H23G H 0.336957 0.155489 0.438260 0.065 Uiso 1 1 calc R U . . .
H23H H 0.342908 0.115746 0.399068 0.065 Uiso 1 1 calc R U . . .
H23I H 0.303857 0.118293 0.408700 0.065 Uiso 1 1 calc R U . . .
C14A C 0.29932(18) 0.8104(3) 0.6700(2) 0.0285(15) Uani 1 1 d . . . . .
H14A H 0.297075 0.798375 0.697682 0.034 Uiso 1 1 calc R U . . .
C13 C 0.44524(18) 0.8786(3) 0.3343(2) 0.0293(15) Uani 1 1 d D . . . .
C5 C 0.42726(18) 0.8956(3) 0.5552(2) 0.0253(14) Uani 1 1 d . . . . .
C22B C 0.4233(2) 0.6113(3) 0.5911(3) 0.047(2) Uani 1 1 d . . . . .
H22A H 0.412188 0.597696 0.561462 0.071 Uiso 1 1 calc R U . . .
H22B H 0.445521 0.633504 0.591830 0.071 Uiso 1 1 calc R U . . .
H22C H 0.406232 0.637298 0.600719 0.071 Uiso 1 1 calc R U . . .
C13B C 0.4100(2) 0.3481(3) 0.3356(2) 0.0327(16) Uani 1 1 d . . . . .
C29C C 0.42488(18) 0.3269(3) 0.6514(2) 0.0300(16) Uani 1 1 d . . . . .
C9 C 0.42086(19) 0.9714(3) 0.6079(2) 0.0305(15) Uani 1 1 d . . . . .
C7B C 0.51954(17) 0.4643(3) 0.6298(2) 0.0266(14) Uani 1 1 d . . . . .
C12B C 0.4335(2) 0.3591(3) 0.3758(2) 0.0324(16) Uani 1 1 d . . . . .
H12B H 0.457990 0.346303 0.381732 0.039 Uiso 1 1 calc R U . . .
C14B C 0.37465(19) 0.3693(3) 0.3280(2) 0.0316(16) Uani 1 1 d . . . . .
H14B H 0.358773 0.363137 0.300067 0.038 Uiso 1 1 calc R U . . .
C7C C 0.22748(18) 0.2852(3) 0.3700(2) 0.0258(14) Uani 1 1 d . . . . .
C8C C 0.25367(18) 0.2466(3) 0.3613(2) 0.0286(15) Uani 1 1 d . . . . .
H8C H 0.248716 0.228238 0.333591 0.034 Uiso 1 1 calc R U . . .
C61C C 0.21201(18) 0.3606(4) 0.4911(2) 0.0356(17) Uani 1 1 d . . . . .
H61G H 0.203123 0.373472 0.515827 0.053 Uiso 1 1 calc R U . . .
H61H H 0.199636 0.323683 0.479022 0.053 Uiso 1 1 calc R U . . .
H61I H 0.207098 0.391932 0.468942 0.053 Uiso 1 1 calc R U . . .
C15B C 0.36094(18) 0.3994(3) 0.3590(2) 0.0265(14) Uani 1 1 d . . . . .
C14 C 0.44749(18) 0.9399(3) 0.3265(2) 0.0294(15) Uani 1 1 d . . . . .
H14 H 0.449147 0.951841 0.298589 0.035 Uiso 1 1 calc R U . . .
C10C C 0.29266(17) 0.2598(3) 0.4323(2) 0.0235(13) Uani 1 1 d . . . . .
C14C C 0.37329(18) 0.3854(3) 0.6706(2) 0.0304(15) Uani 1 1 d . . . . .
H14C H 0.389520 0.392755 0.698102 0.036 Uiso 1 1 calc R U . . .
C32B C 0.30171(19) 0.3984(3) 0.3799(2) 0.0348(17) Uani 1 1 d . . . . .
H32A H 0.300897 0.354739 0.377230 0.052 Uiso 1 1 calc R U . . .
H32B H 0.276946 0.414328 0.372312 0.052 Uiso 1 1 calc R U . . .
H32C H 0.313951 0.409539 0.409742 0.052 Uiso 1 1 calc R U . . .
C5A C 0.32601(18) 0.8559(3) 0.4437(2) 0.0246(14) Uani 1 1 d . . . . .
C25A C 0.3012(2) 0.9165(3) 0.6989(2) 0.0350(17) Uani 1 1 d . . . . .
C32 C 0.4131(2) 1.0812(3) 0.3510(3) 0.042(2) Uani 1 1 d . . . . .
H32D H 0.413385 1.123925 0.344173 0.063 Uiso 1 1 calc R U . . .
H32E H 0.411608 1.076382 0.380967 0.063 Uiso 1 1 calc R U . . .
H32F H 0.392002 1.062263 0.331344 0.063 Uiso 1 1 calc R U . . .
C21C C 0.3156(2) 0.1948(3) 0.3784(2) 0.0349(17) Uani 1 1 d . . . . .
C2A C 0.32205(18) 0.8691(3) 0.4870(2) 0.0250(14) Uani 1 1 d . . . . .
C10 C 0.42506(19) 0.9561(3) 0.5669(2) 0.0267(14) Uani 1 1 d . . . . .
C12A C 0.30681(18) 0.8893(3) 0.6227(2) 0.0282(15) Uani 1 1 d . . . . .
H12A H 0.309465 0.930449 0.616632 0.034 Uiso 1 1 calc R U . . .
C9A C 0.33227(19) 0.7794(3) 0.3917(2) 0.0274(15) Uani 1 1 d . . . . .
C8B C 0.49365(18) 0.5030(3) 0.6386(2) 0.0275(15) Uani 1 1 d . . . . .
H8B H 0.498564 0.520527 0.666633 0.033 Uiso 1 1 calc R U . . .
C30B C 0.3007(2) 0.4098(4) 0.3025(2) 0.046(2) Uani 1 1 d . . . . .
H30A H 0.312767 0.427754 0.281988 0.069 Uiso 1 1 calc R U . . .
H30B H 0.276147 0.426157 0.297444 0.069 Uiso 1 1 calc R U . . .
H30C H 0.299396 0.366368 0.298444 0.069 Uiso 1 1 calc R U . . .
C25C C 0.3261(2) 0.4432(4) 0.6988(2) 0.0352(17) Uani 1 1 d . . . . .
C1 C 0.43500(17) 0.9216(3) 0.4822(2) 0.0237(14) Uani 1 1 d . . . . .
C30 C 0.4812(2) 1.0823(3) 0.3748(3) 0.0390(18) Uani 1 1 d . . . . .
H30D H 0.503402 1.065903 0.369300 0.059 Uiso 1 1 calc R U . . .
H30E H 0.481476 1.075575 0.405132 0.059 Uiso 1 1 calc R U . . .
H30F H 0.479868 1.125284 0.368680 0.059 Uiso 1 1 calc R U . . .
C9B C 0.46105(19) 0.5175(3) 0.6089(2) 0.0287(15) Uani 1 1 d . . . . .
C29B C 0.32252(19) 0.4244(3) 0.3492(2) 0.0315(16) Uani 1 1 d . . . . .
C17C C 0.19365(18) 0.3029(3) 0.3342(2) 0.0299(15) Uani 1 1 d D U . . .
C31C C 0.4218(2) 0.2589(3) 0.6472(3) 0.045(2) Uani 1 1 d . . . . .
H31G H 0.406976 0.248494 0.618248 0.067 Uiso 1 1 calc R U . . .
H31H H 0.410309 0.243206 0.669029 0.067 Uiso 1 1 calc R U . . .
H31I H 0.446014 0.241535 0.651699 0.067 Uiso 1 1 calc R U . . .
C13C C 0.33794(18) 0.4073(3) 0.6631(2) 0.0288(15) Uani 1 1 d . . . . .
C20A C 0.28444(19) 0.9196(3) 0.3011(2) 0.0359(17) Uani 1 1 d . . . . .
H20M H 0.284880 0.879031 0.289676 0.054 Uiso 1 1 calc R U . . .
H20N H 0.281119 0.948526 0.277321 0.054 Uiso 1 1 calc R U . . .
H20O H 0.264348 0.923236 0.314735 0.054 Uiso 1 1 calc R U . . .
C12C C 0.31415(18) 0.3959(3) 0.6229(2) 0.0279(15) Uani 1 1 d . . . . .
H12C H 0.289764 0.409502 0.616516 0.033 Uiso 1 1 calc R U . . .
C7 C 0.42566(18) 0.8653(3) 0.6277(2) 0.0286(15) Uani 1 1 d . . . . .
C1B C 0.43919(18) 0.4301(3) 0.4834(2) 0.0263(15) Uani 1 1 d . . . . .
C21A C 0.3348(2) 0.7128(3) 0.3787(2) 0.0404(19) Uani 1 1 d . . . . .
C17 C 0.42876(19) 0.8182(3) 0.6628(2) 0.0293(15) Uani 1 1 d . . . . .
C31A C 0.3332(2) 0.6690(3) 0.6454(2) 0.0355(17) Uani 1 1 d . . . . .
H31J H 0.334760 0.672278 0.615379 0.053 Uiso 1 1 calc R U . . .
H31K H 0.332679 0.626758 0.653270 0.053 Uiso 1 1 calc R U . . .
H31L H 0.354388 0.688388 0.664656 0.053 Uiso 1 1 calc R U . . .
C13A C 0.30200(18) 0.8718(3) 0.6624(2) 0.0284(15) Uani 1 1 d . . . . .
C21B C 0.4325(2) 0.5563(3) 0.6216(2) 0.0354(17) Uani 1 1 d . . . . .
C61B C 0.53544(19) 0.3933(4) 0.5078(3) 0.0416(19) Uani 1 1 d . . . . .
H61A H 0.540825 0.362127 0.530131 0.062 Uiso 1 1 calc R U . . .
H61B H 0.547334 0.430642 0.519755 0.062 Uiso 1 1 calc R U . . .
H61C H 0.544431 0.380762 0.483125 0.062 Uiso 1 1 calc R U . . .
C32A C 0.2652(2) 0.6703(3) 0.6194(2) 0.0374(18) Uani 1 1 d . . . . .
H32J H 0.243009 0.689378 0.622813 0.056 Uiso 1 1 calc R U . . .
H32K H 0.264838 0.627659 0.626552 0.056 Uiso 1 1 calc R U . . .
H32L H 0.266601 0.674670 0.589425 0.056 Uiso 1 1 calc R U . . .
C21 C 0.4178(2) 1.0377(3) 0.6203(2) 0.0370(18) Uani 1 1 d . . . . .
C23B C 0.3984(2) 0.5190(4) 0.6190(3) 0.049(2) Uani 1 1 d . . . . .
H23A H 0.404289 0.485641 0.639484 0.074 Uiso 1 1 calc R U . . .
H23B H 0.389216 0.503362 0.589548 0.074 Uiso 1 1 calc R U . . .
H23C H 0.379793 0.544185 0.626256 0.074 Uiso 1 1 calc R U . . .
C23A C 0.3007(3) 0.6794(4) 0.3817(3) 0.054(2) Uani 1 1 d . . . . .
H23J H 0.302279 0.637670 0.373005 0.081 Uiso 1 1 calc R U . . .
H23K H 0.279379 0.698283 0.362473 0.081 Uiso 1 1 calc R U . . .
H23L H 0.298631 0.680775 0.411593 0.081 Uiso 1 1 calc R U . . .
C400 C 0.4907(3) 0.2479(4) 0.5580(4) 0.068(3) Uani 1 1 d . . . . .
C19A C 0.3514(2) 0.9287(3) 0.3122(2) 0.0348(17) Uani 1 1 d . . . . .
H19M H 0.352033 0.888465 0.300170 0.052 Uiso 1 1 calc R U . . .
H19N H 0.374552 0.936962 0.333252 0.052 Uiso 1 1 calc R U . . .
H19O H 0.347317 0.958191 0.288771 0.052 Uiso 1 1 calc R U . . .
C17A C 0.32041(19) 0.9323(3) 0.3347(2) 0.0282(15) Uani 1 1 d . . . . .
C8 C 0.42116(18) 0.9254(3) 0.6368(2) 0.0288(15) Uani 1 1 d . . . . .
H8 H 0.418108 0.935254 0.664506 0.035 Uiso 1 1 calc R U . . .
C22A C 0.3689(3) 0.6839(4) 0.4093(3) 0.052(2) Uani 1 1 d . . . . .
H22J H 0.366639 0.684557 0.439147 0.078 Uiso 1 1 calc R U . . .
H22K H 0.390566 0.706412 0.407734 0.078 Uiso 1 1 calc R U . . .
H22L H 0.371167 0.642401 0.400457 0.078 Uiso 1 1 calc R U . . .
C25 C 0.4440(4) 0.8295(5) 0.3001(4) 0.031(3) Uani 0.616(9) 1 d D U P A 1
C61 C 0.4220(3) 0.7668(3) 0.5083(3) 0.055(3) Uani 1 1 d . . . . .
H61D H 0.415557 0.739604 0.483488 0.083 Uiso 1 1 calc R U . . .
H61E H 0.401983 0.768557 0.522267 0.083 Uiso 1 1 calc R U . . .
H61F H 0.443896 0.752152 0.529159 0.083 Uiso 1 1 calc R U . . .
C17B C 0.55322(19) 0.4459(3) 0.6650(2) 0.0320(16) Uani 1 1 d D U . . .
C61A C 0.3335(3) 0.9837(3) 0.4922(3) 0.054(3) Uani 1 1 d . . . . .
H61J H 0.356192 0.980847 0.483328 0.080 Uiso 1 1 calc R U . . .
H61K H 0.336645 1.011951 0.516278 0.080 Uiso 1 1 calc R U . . .
H61L H 0.314058 0.997659 0.467722 0.080 Uiso 1 1 calc R U . . .
C300 C 0.2589(3) 0.5050(4) 0.4417(4) 0.062(3) Uani 1 1 d . . . . .
C24C C 0.3489(2) 0.2344(4) 0.3796(3) 0.049(2) Uani 1 1 d . . . . .
H24G H 0.358614 0.250128 0.408977 0.073 Uiso 1 1 calc R U . . .
H24H H 0.341754 0.267805 0.359324 0.073 Uiso 1 1 calc R U . . .
H24I H 0.367576 0.210556 0.371372 0.073 Uiso 1 1 calc R U . . .
C19 C 0.4291(3) 0.7558(4) 0.6450(3) 0.070(3) Uani 1 1 d . . . . .
H19D H 0.406383 0.748414 0.622947 0.105 Uiso 1 1 calc R U . . .
H19E H 0.431699 0.726634 0.668493 0.105 Uiso 1 1 calc R U . . .
H19F H 0.449573 0.751720 0.631961 0.105 Uiso 1 1 calc R U . . .
C22C C 0.3022(2) 0.1705(4) 0.3320(2) 0.045(2) Uani 1 1 d . . . . .
H22G H 0.321153 0.145464 0.325333 0.067 Uiso 1 1 calc R U . . .
H22H H 0.296773 0.204013 0.311525 0.067 Uiso 1 1 calc R U . . .
H22I H 0.280278 0.146594 0.329445 0.067 Uiso 1 1 calc R U . . .
C29 C 0.4484(2) 1.0513(3) 0.3456(2) 0.0321(16) Uani 1 1 d . . . . .
C23 C 0.3860(3) 1.0692(4) 0.5887(3) 0.050(2) Uani 1 1 d . . . . .
H23D H 0.385036 1.111057 0.597383 0.076 Uiso 1 1 calc R U . . .
H23E H 0.363268 1.049164 0.589141 0.076 Uiso 1 1 calc R U . . .
H23F H 0.389381 1.067429 0.559386 0.076 Uiso 1 1 calc R U . . .
C31B C 0.3239(2) 0.4933(3) 0.3529(3) 0.0411(19) Uani 1 1 d . . . . .
H31A H 0.337624 0.504809 0.382090 0.062 Uiso 1 1 calc R U . . .
H31B H 0.299136 0.509054 0.347194 0.062 Uiso 1 1 calc R U . . .
H31C H 0.335714 0.509670 0.331630 0.062 Uiso 1 1 calc R U . . .
C31 C 0.4493(2) 1.0609(4) 0.2985(3) 0.047(2) Uani 1 1 d . . . . .
H31D H 0.471319 1.042651 0.293778 0.070 Uiso 1 1 calc R U . . .
H31E H 0.449357 1.103890 0.292460 0.070 Uiso 1 1 calc R U . . .
H31F H 0.427926 1.042376 0.279135 0.070 Uiso 1 1 calc R U . . .
C27C C 0.3483(3) 0.5015(3) 0.7071(3) 0.051(2) Uani 1 1 d . . . . .
H27G H 0.374247 0.492051 0.713294 0.076 Uiso 1 1 calc R U . . .
H27H H 0.343500 0.522477 0.731933 0.076 Uiso 1 1 calc R U . . .
H27I H 0.341422 0.527151 0.681421 0.076 Uiso 1 1 calc R U . . .
C30C C 0.4464(2) 0.3420(4) 0.6972(3) 0.048(2) Uani 1 1 d . . . . .
H30G H 0.470656 0.324156 0.702777 0.072 Uiso 1 1 calc R U . . .
H30H H 0.433903 0.326160 0.717935 0.072 Uiso 1 1 calc R U . . .
H30I H 0.448698 0.385569 0.700438 0.072 Uiso 1 1 calc R U . . .
C401 C 0.4662(3) 0.1981(5) 0.5592(4) 0.068(3) Uani 1 1 d . . . . .
H40D H 0.441380 0.209261 0.543666 0.101 Uiso 1 1 calc R U . . .
H40E H 0.466977 0.188660 0.589371 0.101 Uiso 1 1 calc R U . . .
H40F H 0.473667 0.162911 0.545410 0.101 Uiso 1 1 calc R U . . .
C30A C 0.2954(2) 0.6889(3) 0.6962(2) 0.0405(19) Uani 1 1 d . . . . .
H30J H 0.315295 0.709444 0.716775 0.061 Uiso 1 1 calc R U . . .
H30K H 0.296887 0.645874 0.702174 0.061 Uiso 1 1 calc R U . . .
H30L H 0.272154 0.704310 0.699203 0.061 Uiso 1 1 calc R U . . .
C28A C 0.3002(3) 0.9813(4) 0.6835(3) 0.055(2) Uani 1 1 d . . . . .
H28J H 0.321987 0.989790 0.673739 0.083 Uiso 1 1 calc R U . . .
H28K H 0.299308 1.008230 0.707356 0.083 Uiso 1 1 calc R U . . .
H28L H 0.278611 0.987525 0.659398 0.083 Uiso 1 1 calc R U . . .
C25B C 0.4225(2) 0.3145(4) 0.3002(2) 0.0447(19) Uani 1 1 d D U . . .
C18A C 0.3198(2) 0.9961(3) 0.3519(3) 0.0404(19) Uani 1 1 d . . . . .
H18M H 0.317390 1.024639 0.328106 0.061 Uiso 1 1 calc R U . . .
H18N H 0.342346 1.003942 0.374153 0.061 Uiso 1 1 calc R U . . .
H18O H 0.299119 1.000578 0.364580 0.061 Uiso 1 1 calc R U . . .
C24B C 0.4458(2) 0.5801(4) 0.6676(3) 0.051(2) Uani 1 1 d . . . . .
H24A H 0.426232 0.602327 0.675235 0.077 Uiso 1 1 calc R U . . .
H24B H 0.466535 0.606785 0.669449 0.077 Uiso 1 1 calc R U . . .
H24C H 0.453262 0.546624 0.687709 0.077 Uiso 1 1 calc R U . . .
C28B C 0.4044(7) 0.3403(19) 0.2565(7) 0.050(6) Uani 0.62(2) 1 d D U P B 1
H28A H 0.378425 0.330964 0.249146 0.075 Uiso 0.62(2) 1 calc R U P B 1
H28B H 0.415208 0.322898 0.234621 0.075 Uiso 0.62(2) 1 calc R U P B 1
H28C H 0.407710 0.383776 0.257150 0.075 Uiso 0.62(2) 1 calc R U P B 1
C26A C 0.3350(2) 0.9074(4) 0.7365(3) 0.047(2) Uani 1 1 d . . . . .
H26J H 0.335196 0.866451 0.747535 0.071 Uiso 1 1 calc R U . . .
H26K H 0.334560 0.935799 0.759720 0.071 Uiso 1 1 calc R U . . .
H26L H 0.356752 0.914115 0.726378 0.071 Uiso 1 1 calc R U . . .
C22 C 0.4536(3) 1.0687(4) 0.6208(3) 0.058(3) Uani 1 1 d . . . . .
H22D H 0.458117 1.065486 0.592100 0.087 Uiso 1 1 calc R U . . .
H22E H 0.473376 1.049533 0.642331 0.087 Uiso 1 1 calc R U . . .
H22F H 0.452101 1.110997 0.628220 0.087 Uiso 1 1 calc R U . . .
C24A C 0.3383(3) 0.7063(4) 0.3327(3) 0.054(2) Uani 1 1 d . . . . .
H24J H 0.342285 0.664200 0.326907 0.081 Uiso 1 1 calc R U . . .
H24K H 0.358810 0.730269 0.329210 0.081 Uiso 1 1 calc R U . . .
H24L H 0.315934 0.720348 0.312349 0.081 Uiso 1 1 calc R U . . .
C100 C 0.5280(3) 0.7789(5) 0.5650(4) 0.071(3) Uani 1 1 d . . . . .
C20 C 0.3962(2) 0.8222(4) 0.6824(3) 0.055(2) Uani 1 1 d . . . . .
H20D H 0.397179 0.860116 0.698069 0.083 Uiso 1 1 calc R U . . .
H20E H 0.397016 0.788823 0.702522 0.083 Uiso 1 1 calc R U . . .
H20F H 0.373688 0.820247 0.659251 0.083 Uiso 1 1 calc R U . . .
C24 C 0.4117(3) 1.0435(4) 0.6657(3) 0.056(3) Uani 1 1 d . . . . .
H24D H 0.410367 1.085864 0.672966 0.084 Uiso 1 1 calc R U . . .
H24E H 0.431807 1.024515 0.686966 0.084 Uiso 1 1 calc R U . . .
H24F H 0.388876 1.023671 0.666280 0.084 Uiso 1 1 calc R U . . .
C301 C 0.2813(3) 0.5544(4) 0.4391(4) 0.066(3) Uani 1 1 d . . . . .
H30M H 0.276397 0.567746 0.408923 0.098 Uiso 1 1 calc R U . . .
H30N H 0.306780 0.542680 0.449502 0.098 Uiso 1 1 calc R U . . .
H30O H 0.276110 0.587087 0.457002 0.098 Uiso 1 1 calc R U . . .
C27A C 0.2678(2) 0.9060(4) 0.7161(3) 0.049(2) Uani 1 1 d . . . . .
H27J H 0.245769 0.912058 0.692598 0.074 Uiso 1 1 calc R U . . .
H27K H 0.268043 0.934344 0.739534 0.074 Uiso 1 1 calc R U . . .
H27L H 0.268208 0.865048 0.727040 0.074 Uiso 1 1 calc R U . . .
C28C C 0.3342(3) 0.4072(4) 0.7403(3) 0.047(2) Uani 1 1 d . . . . .
H28G H 0.320066 0.370005 0.735465 0.070 Uiso 1 1 calc R U . . .
H28H H 0.327530 0.430570 0.763027 0.070 Uiso 1 1 calc R U . . .
H28I H 0.360091 0.397610 0.749401 0.070 Uiso 1 1 calc R U . . .
N100 N 0.5036(3) 0.7625(5) 0.5752(5) 0.120(5) Uani 1 1 d . . . . .
C101 C 0.5599(3) 0.7987(5) 0.5554(4) 0.081(3) Uani 1 1 d . . . . .
H10A H 0.570195 0.766144 0.541793 0.121 Uiso 1 1 calc R U . . .
H10B H 0.577518 0.811061 0.582098 0.121 Uiso 1 1 calc R U . . .
H10C H 0.554322 0.832737 0.535411 0.121 Uiso 1 1 calc R U . . .
N300 N 0.2404(4) 0.4655(4) 0.4414(4) 0.112(4) Uani 1 1 d . . . . .
C200 C 0.2250(3) 0.9693(5) 0.4378(4) 0.062(3) Uani 1 1 d . . . . .
C201 C 0.1930(3) 0.9527(6) 0.4474(4) 0.084(4) Uani 1 1 d . . . . .
H20P H 0.175519 0.939165 0.420891 0.125 Uiso 1 1 calc R U . . .
H20Q H 0.182956 0.987064 0.459379 0.125 Uiso 1 1 calc R U . . .
H20R H 0.197848 0.920151 0.468620 0.125 Uiso 1 1 calc R U . . .
C18 C 0.4630(2) 0.8281(4) 0.6982(3) 0.059(3) Uani 1 1 d . . . . .
H18D H 0.484111 0.822154 0.686495 0.089 Uiso 1 1 calc R U . . .
H18E H 0.464048 0.799546 0.721717 0.089 Uiso 1 1 calc R U . . .
H18F H 0.463277 0.868959 0.709283 0.089 Uiso 1 1 calc R U . . .
N400 N 0.5094(4) 0.2840(4) 0.5584(5) 0.127(5) Uani 1 1 d . . . . .
N200 N 0.2508(4) 0.9847(5) 0.4303(5) 0.117(5) Uani 1 1 d . . . . .
C26C C 0.2864(2) 0.4594(6) 0.6860(3) 0.082(4) Uani 1 1 d . . . . .
H26G H 0.281429 0.485503 0.660497 0.122 Uiso 1 1 calc R U . . .
H26H H 0.280247 0.480410 0.710015 0.122 Uiso 1 1 calc R U . . .
H26I H 0.271837 0.422950 0.679183 0.122 Uiso 1 1 calc R U . . .
C20C C 0.1743(3) 0.2477(4) 0.3124(4) 0.048(3) Uani 0.779(10) 1 d D U P C 1
H20G H 0.167486 0.222384 0.333957 0.071 Uiso 0.779(10) 1 calc R U P C 1
H20H H 0.190460 0.225409 0.298701 0.071 Uiso 0.779(10) 1 calc R U P C 1
H20I H 0.152467 0.259686 0.290257 0.071 Uiso 0.779(10) 1 calc R U P C 1
C19C C 0.1669(3) 0.3400(6) 0.3522(4) 0.049(3) Uani 0.779(10) 1 d D U P C 1
H19G H 0.144986 0.347937 0.328935 0.073 Uiso 0.779(10) 1 calc R U P C 1
H19H H 0.178262 0.377934 0.363612 0.073 Uiso 0.779(10) 1 calc R U P C 1
H19I H 0.160372 0.317637 0.375429 0.073 Uiso 0.779(10) 1 calc R U P C 1
C27B C 0.4149(7) 0.2484(5) 0.3035(6) 0.060(4) Uani 0.62(2) 1 d D U P B 1
H27A H 0.427520 0.233869 0.332427 0.090 Uiso 0.62(2) 1 calc R U P B 1
H27B H 0.423638 0.226363 0.281668 0.090 Uiso 0.62(2) 1 calc R U P B 1
H27C H 0.388787 0.242098 0.298559 0.090 Uiso 0.62(2) 1 calc R U P B 1
C26B C 0.4639(4) 0.3268(9) 0.3056(5) 0.056(4) Uani 0.62(2) 1 d D U P B 1
H26A H 0.467619 0.369544 0.301515 0.084 Uiso 0.62(2) 1 calc R U P B 1
H26B H 0.472253 0.303715 0.284042 0.084 Uiso 0.62(2) 1 calc R U P B 1
H26C H 0.477636 0.314827 0.334747 0.084 Uiso 0.62(2) 1 calc R U P B 1
C18C C 0.2060(3) 0.3399(5) 0.3005(4) 0.054(3) Uani 0.779(10) 1 d D U P C 1
H18G H 0.222420 0.316015 0.288193 0.081 Uiso 0.779(10) 1 calc R U P C 1
H18H H 0.218719 0.375793 0.314234 0.081 Uiso 0.779(10) 1 calc R U P C 1
H18I H 0.184830 0.351786 0.277330 0.081 Uiso 0.779(10) 1 calc R U P C 1
C26 C 0.4801(3) 0.7975(6) 0.3115(4) 0.046(3) Uani 0.616(9) 1 d D U P A 1
H26D H 0.499490 0.825965 0.310775 0.069 Uiso 0.616(9) 1 calc R U P A 1
H26E H 0.479817 0.765494 0.290428 0.069 Uiso 0.616(9) 1 calc R U P A 1
H26F H 0.484476 0.780294 0.340529 0.069 Uiso 0.616(9) 1 calc R U P A 1
C18B C 0.5527(3) 0.3774(5) 0.6705(4) 0.047(3) Uani 0.689(9) 1 d D U P D 1
H18A H 0.531020 0.365843 0.679573 0.070 Uiso 0.689(9) 1 calc R U P D 1
H18B H 0.574418 0.364830 0.692548 0.070 Uiso 0.689(9) 1 calc R U P D 1
H18C H 0.552277 0.358058 0.642898 0.070 Uiso 0.689(9) 1 calc R U P D 1
C28 C 0.4362(4) 0.8564(6) 0.2546(4) 0.048(3) Uani 0.616(9) 1 d D U P A 1
H28D H 0.412931 0.877738 0.248170 0.072 Uiso 0.616(9) 1 calc R U P A 1
H28E H 0.434948 0.824376 0.233376 0.072 Uiso 0.616(9) 1 calc R U P A 1
H28F H 0.455542 0.884428 0.253114 0.072 Uiso 0.616(9) 1 calc R U P A 1
C27 C 0.4139(3) 0.7836(6) 0.2989(4) 0.043(3) Uani 0.616(9) 1 d D U P A 1
H27D H 0.418262 0.763813 0.327187 0.065 Uiso 0.616(9) 1 calc R U P A 1
H27E H 0.413830 0.753630 0.276553 0.065 Uiso 0.616(9) 1 calc R U P A 1
H27F H 0.390363 0.803938 0.292395 0.065 Uiso 0.616(9) 1 calc R U P A 1
C33 C 0.4536(6) 0.7713(8) 0.3168(6) 0.039(4) Uani 0.384(9) 1 d D U P A 2
H33A H 0.476121 0.769636 0.339959 0.058 Uiso 0.384(9) 1 calc R U P A 2
H33B H 0.455036 0.743143 0.293791 0.058 Uiso 0.384(9) 1 calc R U P A 2
H33C H 0.433104 0.760459 0.328419 0.058 Uiso 0.384(9) 1 calc R U P A 2
C3 C 0.4481(5) 0.8346(8) 0.2983(6) 0.034(4) Uani 0.384(9) 1 d D U P A 2
C4 C 0.4800(5) 0.8490(10) 0.2802(7) 0.046(4) Uani 0.384(9) 1 d D U P A 2
H4A H 0.476166 0.887971 0.265659 0.069 Uiso 0.384(9) 1 calc R U P A 2
H4B H 0.482330 0.818102 0.259329 0.069 Uiso 0.384(9) 1 calc R U P A 2
H4C H 0.502274 0.850300 0.303842 0.069 Uiso 0.384(9) 1 calc R U P A 2
C34 C 0.4128(5) 0.8380(10) 0.2623(6) 0.043(4) Uani 0.384(9) 1 d D U P A 2
H34A H 0.392585 0.824302 0.273415 0.064 Uiso 0.384(9) 1 calc R U P A 2
H34B H 0.414733 0.812359 0.238088 0.064 Uiso 0.384(9) 1 calc R U P A 2
H34C H 0.408514 0.879377 0.252208 0.064 Uiso 0.384(9) 1 calc R U P A 2
C19B C 0.5872(3) 0.4660(6) 0.6536(4) 0.056(3) Uani 0.689(9) 1 d D U P D 1
H19A H 0.590683 0.442060 0.629280 0.083 Uiso 0.689(9) 1 calc R U P D 1
H19B H 0.608083 0.460602 0.678650 0.083 Uiso 0.689(9) 1 calc R U P D 1
H19C H 0.585002 0.508296 0.645323 0.083 Uiso 0.689(9) 1 calc R U P D 1
C20B C 0.5531(4) 0.4702(6) 0.7097(4) 0.057(3) Uani 0.689(9) 1 d D U P D 1
H20A H 0.554282 0.513970 0.709411 0.086 Uiso 0.689(9) 1 calc R U P D 1
H20B H 0.574108 0.454461 0.731414 0.086 Uiso 0.689(9) 1 calc R U P D 1
H20C H 0.530756 0.457667 0.716909 0.086 Uiso 0.689(9) 1 calc R U P D 1
C35 C 0.5807(6) 0.4109(13) 0.6450(9) 0.050(5) Uani 0.311(9) 1 d D U P D 2
H35A H 0.571884 0.370056 0.637870 0.075 Uiso 0.311(9) 1 calc R U P D 2
H35B H 0.604500 0.409590 0.666065 0.075 Uiso 0.311(9) 1 calc R U P D 2
H35C H 0.582903 0.431278 0.618690 0.075 Uiso 0.311(9) 1 calc R U P D 2
C36 C 0.5734(6) 0.5020(9) 0.6838(9) 0.046(5) Uani 0.311(9) 1 d D U P D 2
H36A H 0.582136 0.522589 0.661449 0.070 Uiso 0.311(9) 1 calc R U P D 2
H36B H 0.594120 0.491203 0.707963 0.070 Uiso 0.311(9) 1 calc R U P D 2
H36C H 0.557105 0.528464 0.694337 0.070 Uiso 0.311(9) 1 calc R U P D 2
C37 C 0.5429(7) 0.4091(12) 0.6989(8) 0.048(5) Uani 0.311(9) 1 d D U P D 2
H37A H 0.521443 0.426627 0.705687 0.072 Uiso 0.311(9) 1 calc R U P D 2
H37B H 0.563017 0.408319 0.725156 0.072 Uiso 0.311(9) 1 calc R U P D 2
H37C H 0.537301 0.368212 0.688206 0.072 Uiso 0.311(9) 1 calc R U P D 2
C40 C 0.4136(13) 0.344(3) 0.2566(11) 0.045(7) Uani 0.38(2) 1 d D U P B 2
H40A H 0.388498 0.358932 0.249587 0.067 Uiso 0.38(2) 1 calc R U P B 2
H40B H 0.416290 0.315568 0.234594 0.067 Uiso 0.38(2) 1 calc R U P B 2
H40C H 0.430057 0.378163 0.257238 0.067 Uiso 0.38(2) 1 calc R U P B 2
C39 C 0.3966(8) 0.2588(10) 0.2907(10) 0.060(6) Uani 0.38(2) 1 d D U P B 2
H39A H 0.398420 0.236723 0.317671 0.090 Uiso 0.38(2) 1 calc R U P B 2
H39B H 0.403713 0.232594 0.269743 0.090 Uiso 0.38(2) 1 calc R U P B 2
H39C H 0.371574 0.272217 0.278832 0.090 Uiso 0.38(2) 1 calc R U P B 2
C38 C 0.4609(6) 0.2873(15) 0.3168(8) 0.061(6) Uani 0.38(2) 1 d D U P B 2
H38A H 0.478953 0.319391 0.322627 0.091 Uiso 0.38(2) 1 calc R U P B 2
H38B H 0.465687 0.260343 0.294713 0.091 Uiso 0.38(2) 1 calc R U P B 2
H38C H 0.462277 0.264754 0.343433 0.091 Uiso 0.38(2) 1 calc R U P B 2
C20D C 0.1599(7) 0.2925(19) 0.3486(12) 0.048(7) Uani 0.221(10) 1 d D U P C 2
H20J H 0.138852 0.292170 0.323354 0.072 Uiso 0.221(10) 1 calc R U P C 2
H20K H 0.157053 0.324574 0.368379 0.072 Uiso 0.221(10) 1 calc R U P C 2
H20L H 0.161594 0.253935 0.363612 0.072 Uiso 0.221(10) 1 calc R U P C 2
C18D C 0.1921(10) 0.2720(17) 0.2908(8) 0.051(6) Uani 0.221(10) 1 d D U P C 2
H18J H 0.195934 0.228865 0.295454 0.077 Uiso 0.221(10) 1 calc R U P C 2
H18K H 0.211134 0.288361 0.278568 0.077 Uiso 0.221(10) 1 calc R U P C 2
H18L H 0.168352 0.278976 0.270587 0.077 Uiso 0.221(10) 1 calc R U P C 2
C19D C 0.1959(9) 0.3703(10) 0.3261(13) 0.042(6) Uani 0.221(10) 1 d D U P C 2
H19J H 0.218920 0.379421 0.319412 0.063 Uiso 0.221(10) 1 calc R U P C 2
H19K H 0.194345 0.392380 0.352008 0.063 Uiso 0.221(10) 1 calc R U P C 2
H19L H 0.175712 0.382087 0.301610 0.063 Uiso 0.221(10) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
W1B O1B 1.918(5) . ?
W1B O2B 1.916(5) . ?
W1B O11B 1.715(5) . ?
W1B O10B 1.721(5) . ?
W1B C1B 2.181(6) . ?
W1 O1 1.924(5) . ?
W1 O2 1.922(5) . ?
W1 O10 1.729(5) . ?
W1 O11 1.713(5) . ?
W1 C1 2.209(6) . ?
W1C O2C 1.919(5) . ?
W1C O1C 1.924(5) . ?
W1C O10C 1.727(5) . ?
W1C C1C 2.191(6) . ?
W1C O11C 1.716(5) . ?
W1A O2A 1.926(5) . ?
W1A O1A 1.918(5) . ?
W1A O11A 1.714(5) . ?
W1A O10A 1.715(5) . ?
W1A C1A 2.171(6) . ?
O1B C10B 1.348(7) . ?
O2C C16C 1.350(8) . ?
O2B C16B 1.339(7) . ?
O2A C16A 1.330(8) . ?
O1 C10 1.339(8) . ?
O2 C16 1.342(8) . ?
O1C C10C 1.344(8) . ?
N1 N2 1.330(7) . ?
N1 C11 1.423(8) . ?
N1 C1 1.386(8) . ?
O1A C10A 1.360(8) . ?
N3B N2B 1.322(8) . ?
N3B C2B 1.376(8) . ?
N3B C61B 1.453(8) . ?
N3C N2C 1.327(7) . ?
N3C C2C 1.361(8) . ?
N3C C61C 1.473(8) . ?
N1B N2B 1.336(7) . ?
N1B C11B 1.416(8) . ?
N1B C1B 1.389(8) . ?
N3 N2 1.337(8) . ?
N3 C2 1.368(8) . ?
N3 C61 1.478(9) . ?
N2C N1C 1.329(7) . ?
N1C C1C 1.351(8) . ?
N1C C11C 1.439(8) . ?
N2A N3A 1.325(8) . ?
N2A N1A 1.333(7) . ?
N3A C2A 1.373(8) . ?
N3A C61A 1.469(8) . ?
C1C C2C 1.391(9) . ?
C16C C15C 1.407(9) . ?
C16C C11C 1.393(9) . ?
C5C C2C 1.459(9) . ?
C5C C6C 1.399(9) . ?
C5C C10C 1.411(9) . ?
N1A C1A 1.358(8) . ?
N1A C11A 1.433(8) . ?
C6B H6B 0.9500 . ?
C6B C5B 1.405(9) . ?
C6B C7B 1.367(9) . ?
C10B C5B 1.402(9) . ?
C10B C9B 1.404(9) . ?
C15 C16 1.410(9) . ?
C15 C14 1.385(10) . ?
C15 C29 1.539(9) . ?
C2B C5B 1.448(9) . ?
C2B C1B 1.396(9) . ?
C8A H8A 0.9500 . ?
C8A C7A 1.389(9) . ?
C8A C9A 1.396(9) . ?
C9C C8C 1.382(9) . ?
C9C C10C 1.411(9) . ?
C9C C21C 1.547(10) . ?
C15C C29C 1.547(9) . ?
C15C C14C 1.376(9) . ?
C11 C16 1.403(9) . ?
C11 C12 1.386(9) . ?
C11B C16B 1.402(9) . ?
C11B C12B 1.380(9) . ?
C6 H6 0.9500 . ?
C6 C5 1.413(9) . ?
C6 C7 1.367(9) . ?
C1A C2A 1.416(9) . ?
C11A C16A 1.401(9) . ?
C11A C12A 1.380(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(9) . ?
C11C C12C 1.380(9) . ?
C6C H6C 0.9500 . ?
C6C C7C 1.380(9) . ?
C16B C15B 1.414(9) . ?
C16A C15A 1.422(9) . ?
C10A C5A 1.404(9) . ?
C10A C9A 1.401(9) . ?
C15A C29A 1.523(9) . ?
C15A C14A 1.374(9) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.385(9) . ?
C6A C5A 1.401(9) . ?
C2 C5 1.446(9) . ?
C2 C1 1.339(9) . ?
C29A C31A 1.542(10) . ?
C29A C32A 1.536(10) . ?
C29A C30A 1.532(10) . ?
C32C H32G 0.9800 . ?
C32C H32H 0.9800 . ?
C32C H32I 0.9800 . ?
C32C C29C 1.534(10) . ?
C7A C17A 1.530(9) . ?
C23C H23G 0.9800 . ?
C23C H23H 0.9800 . ?
C23C H23I 0.9800 . ?
C23C C21C 1.528(10) . ?
C14A H14A 0.9500 . ?
C14A C13A 1.403(9) . ?
C13 C14 1.400(10) . ?
C13 C25 1.541(12) . ?
C13 C3 1.540(15) . ?
C5 C10 1.411(9) . ?
C22B H22A 0.9800 . ?
C22B H22B 0.9800 . ?
C22B H22C 0.9800 . ?
C22B C21B 1.553(11) . ?
C13B C12B 1.384(10) . ?
C13B C14B 1.390(10) . ?
C13B C25B 1.538(9) . ?
C29C C31C 1.527(10) . ?
C29C C30C 1.519(10) . ?
C9 C10 1.405(9) . ?
C9 C21 1.547(9) . ?
C9 C8 1.380(9) . ?
C7B C8B 1.398(9) . ?
C7B C17B 1.529(9) . ?
C12B H12B 0.9500 . ?
C14B H14B 0.9500 . ?
C14B C15B 1.409(10) . ?
C7C C8C 1.403(9) . ?
C7C C17C 1.538(9) . ?
C8C H8C 0.9500 . ?
C61C H61G 0.9800 . ?
C61C H61H 0.9800 . ?
C61C H61I 0.9800 . ?
C15B C29B 1.524(10) . ?
C14 H14 0.9500 . ?
C14C H14C 0.9500 . ?
C14C C13C 1.397(9) . ?
C32B H32A 0.9800 . ?
C32B H32B 0.9800 . ?
C32B H32C 0.9800 . ?
C32B C29B 1.528(10) . ?
C5A C2A 1.463(9) . ?
C25A C13A 1.543(9) . ?
C25A C28A 1.529(11) . ?
C25A C26A 1.531(11) . ?
C25A C27A 1.532(11) . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C32 H32F 0.9800 . ?
C32 C29 1.555(10) . ?
C21C C24C 1.543(11) . ?
C21C C22C 1.538(10) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.386(9) . ?
C9A C21A 1.555(9) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.395(9) . ?
C30B H30A 0.9800 . ?
C30B H30B 0.9800 . ?
C30B H30C 0.9800 . ?
C30B C29B 1.544(10) . ?
C25C C13C 1.554(9) . ?
C25C C27C 1.541(11) . ?
C25C C28C 1.516(11) . ?
C25C C26C 1.508(11) . ?
C30 H30D 0.9800 . ?
C30 H30E 0.9800 . ?
C30 H30F 0.9800 . ?
C30 C29 1.520(10) . ?
C9B C21B 1.530(9) . ?
C29B C31B 1.544(10) . ?
C17C C20C 1.511(11) . ?
C17C C19C 1.539(12) . ?
C17C C18C 1.530(12) . ?
C17C C20D 1.50(2) . ?
C17C C18D 1.54(2) . ?
C17C C19D 1.54(2) . ?
C31C H31G 0.9800 . ?
C31C H31H 0.9800 . ?
C31C H31I 0.9800 . ?
C13C C12C 1.392(9) . ?
C20A H20M 0.9800 . ?
C20A H20N 0.9800 . ?
C20A H20O 0.9800 . ?
C20A C17A 1.536(10) . ?
C12C H12C 0.9500 . ?
C7 C17 1.523(9) . ?
C7 C8 1.395(9) . ?
C21A C23A 1.524(12) . ?
C21A C22A 1.554(11) . ?
C21A C24A 1.519(10) . ?
C17 C19 1.508(11) . ?
C17 C20 1.533(10) . ?
C17 C18 1.507(11) . ?
C31A H31J 0.9800 . ?
C31A H31K 0.9800 . ?
C31A H31L 0.9800 . ?
C21B C23B 1.529(12) . ?
C21B C24B 1.522(10) . ?
C61B H61A 0.9800 . ?
C61B H61B 0.9800 . ?
C61B H61C 0.9800 . ?
C32A H32J 0.9800 . ?
C32A H32K 0.9800 . ?
C32A H32L 0.9800 . ?
C21 C23 1.534(10) . ?
C21 C22 1.528(12) . ?
C21 C24 1.537(10) . ?
C23B H23A 0.9800 . ?
C23B H23B 0.9800 . ?
C23B H23C 0.9800 . ?
C23A H23J 0.9800 . ?
C23A H23K 0.9800 . ?
C23A H23L 0.9800 . ?
C400 C401 1.464(14) . ?
C400 N400 1.075(14) . ?
C19A H19M 0.9800 . ?
C19A H19N 0.9800 . ?
C19A H19O 0.9800 . ?
C19A C17A 1.540(9) . ?
C17A C18A 1.531(10) . ?
C8 H8 0.9500 . ?
C22A H22J 0.9800 . ?
C22A H22K 0.9800 . ?
C22A H22L 0.9800 . ?
C25 C26 1.512(16) . ?
C25 C28 1.530(15) . ?
C25 C27 1.536(17) . ?
C61 H61D 0.9800 . ?
C61 H61E 0.9800 . ?
C61 H61F 0.9800 . ?
C17B C18B 1.543(12) . ?
C17B C19B 1.505(13) . ?
C17B C20B 1.531(13) . ?
C17B C35 1.573(18) . ?
C17B C36 1.512(18) . ?
C17B C37 1.496(18) . ?
C61A H61J 0.9800 . ?
C61A H61K 0.9800 . ?
C61A H61L 0.9800 . ?
C300 C301 1.411(14) . ?
C300 N300 1.131(14) . ?
C24C H24G 0.9800 . ?
C24C H24H 0.9800 . ?
C24C H24I 0.9800 . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C22C H22G 0.9800 . ?
C22C H22H 0.9800 . ?
C22C H22I 0.9800 . ?
C29 C31 1.532(10) . ?
C23 H23D 0.9800 . ?
C23 H23E 0.9800 . ?
C23 H23F 0.9800 . ?
C31B H31A 0.9800 . ?
C31B H31B 0.9800 . ?
C31B H31C 0.9800 . ?
C31 H31D 0.9800 . ?
C31 H31E 0.9800 . ?
C31 H31F 0.9800 . ?
C27C H27G 0.9800 . ?
C27C H27H 0.9800 . ?
C27C H27I 0.9800 . ?
C30C H30G 0.9800 . ?
C30C H30H 0.9800 . ?
C30C H30I 0.9800 . ?
C401 H40D 0.9800 . ?
C401 H40E 0.9800 . ?
C401 H40F 0.9800 . ?
C30A H30J 0.9800 . ?
C30A H30K 0.9800 . ?
C30A H30L 0.9800 . ?
C28A H28J 0.9800 . ?
C28A H28K 0.9800 . ?
C28A H28L 0.9800 . ?
C25B C28B 1.504(14) . ?
C25B C27B 1.517(15) . ?
C25B C26B 1.567(15) . ?
C25B C40 1.502(18) . ?
C25B C39 1.571(19) . ?
C25B C38 1.547(18) . ?
C18A H18M 0.9800 . ?
C18A H18N 0.9800 . ?
C18A H18O 0.9800 . ?
C24B H24A 0.9800 . ?
C24B H24B 0.9800 . ?
C24B H24C 0.9800 . ?
C28B H28A 0.9800 . ?
C28B H28B 0.9800 . ?
C28B H28C 0.9800 . ?
C26A H26J 0.9800 . ?
C26A H26K 0.9800 . ?
C26A H26L 0.9800 . ?
C22 H22D 0.9800 . ?
C22 H22E 0.9800 . ?
C22 H22F 0.9800 . ?
C24A H24J 0.9800 . ?
C24A H24K 0.9800 . ?
C24A H24L 0.9800 . ?
C100 N100 1.123(15) . ?
C100 C101 1.406(16) . ?
C20 H20D 0.9800 . ?
C20 H20E 0.9800 . ?
C20 H20F 0.9800 . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
C301 H30M 0.9800 . ?
C301 H30N 0.9800 . ?
C301 H30O 0.9800 . ?
C27A H27J 0.9800 . ?
C27A H27K 0.9800 . ?
C27A H27L 0.9800 . ?
C28C H28G 0.9800 . ?
C28C H28H 0.9800 . ?
C28C H28I 0.9800 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C200 C201 1.385(15) . ?
C200 N200 1.128(14) . ?
C201 H20P 0.9800 . ?
C201 H20Q 0.9800 . ?
C201 H20R 0.9800 . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C26C H26G 0.9800 . ?
C26C H26H 0.9800 . ?
C26C H26I 0.9800 . ?
C20C H20G 0.9800 . ?
C20C H20H 0.9800 . ?
C20C H20I 0.9800 . ?
C19C H19G 0.9800 . ?
C19C H19H 0.9800 . ?
C19C H19I 0.9800 . ?
C27B H27A 0.9800 . ?
C27B H27B 0.9800 . ?
C27B H27C 0.9800 . ?
C26B H26A 0.9800 . ?
C26B H26B 0.9800 . ?
C26B H26C 0.9800 . ?
C18C H18G 0.9800 . ?
C18C H18H 0.9800 . ?
C18C H18I 0.9800 . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C18B H18A 0.9800 . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9800 . ?
C28 H28F 0.9800 . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C3 1.53(2) . ?
C3 C4 1.515(19) . ?
C3 C34 1.529(19) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C19B H19A 0.9800 . ?
C19B H19B 0.9800 . ?
C19B H19C 0.9800 . ?
C20B H20A 0.9800 . ?
C20B H20B 0.9800 . ?
C20B H20C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C20D H20J 0.9800 . ?
C20D H20K 0.9800 . ?
C20D H20L 0.9800 . ?
C18D H18J 0.9800 . ?
C18D H18K 0.9800 . ?
C18D H18L 0.9800 . ?
C19D H19J 0.9800 . ?
C19D H19K 0.9800 . ?
C19D H19L 0.9800 . ?

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 W1B C1B 77.2(2) . . ?
O2B W1B O1B 156.23(19) . . ?
O2B W1B C1B 79.1(2) . . ?
O11B W1B O1B 98.4(2) . . ?
O11B W1B O2B 97.0(2) . . ?
O11B W1B O10B 111.4(3) . . ?
O11B W1B C1B 126.4(3) . . ?
O10B W1B O1B 95.7(2) . . ?
O10B W1B O2B 95.4(2) . . ?
O10B W1B C1B 122.3(3) . . ?
O1 W1 C1 76.5(2) . . ?
O2 W1 O1 156.62(19) . . ?
O2 W1 C1 80.1(2) . . ?
O10 W1 O1 98.7(2) . . ?
O10 W1 O2 96.4(2) . . ?
O10 W1 C1 128.7(3) . . ?
O11 W1 O1 95.7(2) . . ?
O11 W1 O2 95.4(2) . . ?
O11 W1 O10 111.0(3) . . ?
O11 W1 C1 120.2(3) . . ?
O2C W1C O1C 156.48(19) . . ?
O2C W1C C1C 78.8(2) . . ?
O1C W1C C1C 77.7(2) . . ?
O10C W1C O2C 97.1(2) . . ?
O10C W1C O1C 98.4(2) . . ?
O10C W1C C1C 127.3(2) . . ?
O11C W1C O2C 95.6(2) . . ?
O11C W1C O1C 95.3(2) . . ?
O11C W1C O10C 111.1(3) . . ?
O11C W1C C1C 121.7(3) . . ?
O2A W1A C1A 78.0(2) . . ?
O1A W1A O2A 156.46(19) . . ?
O1A W1A C1A 78.6(2) . . ?
O11A W1A O2A 97.0(2) . . ?
O11A W1A O1A 98.2(2) . . ?
O11A W1A O10A 112.5(3) . . ?
O11A W1A C1A 126.0(3) . . ?
O10A W1A O2A 95.4(2) . . ?
O10A W1A O1A 95.2(2) . . ?
O10A W1A C1A 121.5(3) . . ?
C10B O1B W1B 146.9(4) . . ?
C16C O2C W1C 144.2(4) . . ?
C16B O2B W1B 144.2(4) . . ?
C16A O2A W1A 144.2(4) . . ?
C10 O1 W1 148.0(4) . . ?
C16 O2 W1 143.9(4) . . ?
C10C O1C W1C 147.0(4) . . ?
N2 N1 C11 117.4(5) . . ?
N2 N1 C1 112.2(5) . . ?
C1 N1 C11 130.3(5) . . ?
C10A O1A W1A 146.0(4) . . ?
N2B N3B C2B 112.7(5) . . ?
N2B N3B C61B 116.2(5) . . ?
C2B N3B C61B 131.0(6) . . ?
N2C N3C C2C 112.2(5) . . ?
N2C N3C C61C 115.6(5) . . ?
C2C N3C C61C 132.1(6) . . ?
N2B N1B C11B 118.0(5) . . ?
N2B N1B C1B 113.2(5) . . ?
C1B N1B C11B 128.8(5) . . ?
N2 N3 C2 112.5(5) . . ?
N2 N3 C61 114.7(6) . . ?
C2 N3 C61 132.7(6) . . ?
N3C N2C N1C 103.8(5) . . ?
N2C N1C C1C 114.2(5) . . ?
N2C N1C C11C 117.0(5) . . ?
C1C N1C C11C 128.7(5) . . ?
N1 N2 N3 103.4(5) . . ?
N3A N2A N1A 104.4(5) . . ?
N2A N3A C2A 111.9(5) . . ?
N2A N3A C61A 115.9(6) . . ?
C2A N3A C61A 132.0(6) . . ?
N1C C1C W1C 127.7(4) . . ?
N1C C1C C2C 103.8(5) . . ?
C2C C1C W1C 128.3(5) . . ?
O2C C16C C15C 119.7(6) . . ?
O2C C16C C11C 121.3(6) . . ?
C11C C16C C15C 119.0(6) . . ?
C6C C5C C2C 124.0(6) . . ?
C6C C5C C10C 118.5(6) . . ?
C10C C5C C2C 117.3(6) . . ?
N2A N1A C1A 114.6(5) . . ?
N2A N1A C11A 117.7(5) . . ?
C1A N1A C11A 127.7(5) . . ?
N3B N2B N1B 104.5(5) . . ?
C5B C6B H6B 119.2 . . ?
C7B C6B H6B 119.2 . . ?
C7B C6B C5B 121.6(6) . . ?
O1B C10B C5B 120.1(6) . . ?
O1B C10B C9B 118.8(6) . . ?
C5B C10B C9B 121.1(6) . . ?
C16 C15 C29 120.6(6) . . ?
C14 C15 C16 117.2(6) . . ?
C14 C15 C29 122.3(6) . . ?
N3B C2B C5B 127.6(6) . . ?
N3B C2B C1B 106.0(6) . . ?
C1B C2B C5B 126.3(6) . . ?
C7A C8A H8A 118.1 . . ?
C7A C8A C9A 123.7(6) . . ?
C9A C8A H8A 118.1 . . ?
C8C C9C C10C 117.3(6) . . ?
C8C C9C C21C 121.7(6) . . ?
C10C C9C C21C 120.9(6) . . ?
N3C C2C C1C 106.1(6) . . ?
N3C C2C C5C 126.5(6) . . ?
C1C C2C C5C 127.4(6) . . ?
C16C C15C C29C 120.2(6) . . ?
C14C C15C C16C 117.0(6) . . ?
C14C C15C C29C 122.7(6) . . ?
C16 C11 N1 118.3(6) . . ?
C12 C11 N1 119.5(6) . . ?
C12 C11 C16 122.2(6) . . ?
C16B C11B N1B 118.1(6) . . ?
C12B C11B N1B 119.7(6) . . ?
C12B C11B C16B 122.2(6) . . ?
O2 C16 C15 119.9(6) . . ?
O2 C16 C11 121.3(6) . . ?
C11 C16 C15 118.8(6) . . ?
C6B C5B C2B 123.1(6) . . ?
C10B C5B C6B 119.0(6) . . ?
C10B C5B C2B 117.8(6) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C7 C6 C5 121.9(6) . . ?
N1A C1A W1A 128.9(5) . . ?
N1A C1A C2A 102.9(5) . . ?
C2A C1A W1A 127.6(4) . . ?
C16A C11A N1A 117.4(6) . . ?
C12A C11A N1A 119.5(6) . . ?
C12A C11A C16A 123.1(6) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 119.9(6) . . ?
C13 C12 H12 120.0 . . ?
C16C C11C N1C 118.0(6) . . ?
C12C C11C N1C 119.3(6) . . ?
C12C C11C C16C 122.7(6) . . ?
C5C C6C H6C 118.9 . . ?
C7C C6C C5C 122.3(6) . . ?
C7C C6C H6C 118.9 . . ?
O2B C16B C11B 121.3(6) . . ?
O2B C16B C15B 119.6(6) . . ?
C11B C16B C15B 119.1(6) . . ?
O2A C16A C11A 121.6(6) . . ?
O2A C16A C15A 120.3(6) . . ?
C11A C16A C15A 118.1(6) . . ?
O1A C10A C5A 119.9(6) . . ?
O1A C10A C9A 119.3(6) . . ?
C9A C10A C5A 120.9(6) . . ?
C16A C15A C29A 119.7(6) . . ?
C14A C15A C16A 117.4(6) . . ?
C14A C15A C29A 122.9(6) . . ?
C7A C6A H6A 119.5 . . ?
C7A C6A C5A 121.0(6) . . ?
C5A C6A H6A 119.5 . . ?
N3 C2 C5 126.3(6) . . ?
C1 C2 N3 106.2(6) . . ?
C1 C2 C5 127.5(6) . . ?
C15A C29A C31A 110.0(6) . . ?
C15A C29A C32A 111.0(6) . . ?
C15A C29A C30A 112.1(6) . . ?
C32A C29A C31A 109.5(6) . . ?
C30A C29A C31A 107.5(6) . . ?
C30A C29A C32A 106.7(6) . . ?
H32G C32C H32H 109.5 . . ?
H32G C32C H32I 109.5 . . ?
H32H C32C H32I 109.5 . . ?
C29C C32C H32G 109.5 . . ?
C29C C32C H32H 109.5 . . ?
C29C C32C H32I 109.5 . . ?
C8A C7A C17A 120.5(6) . . ?
C6A C7A C8A 117.8(6) . . ?
C6A C7A C17A 121.6(6) . . ?
H23G C23C H23H 109.5 . . ?
H23G C23C H23I 109.5 . . ?
H23H C23C H23I 109.5 . . ?
C21C C23C H23G 109.5 . . ?
C21C C23C H23H 109.5 . . ?
C21C C23C H23I 109.5 . . ?
C15A C14A H14A 117.9 . . ?
C15A C14A C13A 124.2(6) . . ?
C13A C14A H14A 117.9 . . ?
C12 C13 C14 117.1(6) . . ?
C12 C13 C25 118.6(7) . . ?
C12 C13 C3 124.6(10) . . ?
C14 C13 C25 124.2(7) . . ?
C14 C13 C3 118.2(10) . . ?
C6 C5 C2 123.5(6) . . ?
C10 C5 C6 118.3(6) . . ?
C10 C5 C2 118.1(6) . . ?
H22A C22B H22B 109.5 . . ?
H22A C22B H22C 109.5 . . ?
H22B C22B H22C 109.5 . . ?
C21B C22B H22A 109.5 . . ?
C21B C22B H22B 109.5 . . ?
C21B C22B H22C 109.5 . . ?
C12B C13B C14B 117.9(6) . . ?
C12B C13B C25B 121.3(7) . . ?
C14B C13B C25B 120.8(6) . . ?
C32C C29C C15C 110.4(6) . . ?
C31C C29C C15C 108.6(6) . . ?
C31C C29C C32C 109.7(6) . . ?
C30C C29C C15C 111.8(6) . . ?
C30C C29C C32C 107.9(6) . . ?
C30C C29C C31C 108.5(7) . . ?
C10 C9 C21 120.4(6) . . ?
C8 C9 C10 117.4(6) . . ?
C8 C9 C21 122.1(6) . . ?
C6B C7B C8B 117.6(6) . . ?
C6B C7B C17B 121.0(6) . . ?
C8B C7B C17B 121.3(6) . . ?
C11B C12B C13B 120.1(7) . . ?
C11B C12B H12B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C13B C14B H14B 118.0 . . ?
C13B C14B C15B 124.1(6) . . ?
C15B C14B H14B 118.0 . . ?
C6C C7C C8C 117.2(6) . . ?
C6C C7C C17C 121.8(6) . . ?
C8C C7C C17C 121.0(6) . . ?
C9C C8C C7C 123.8(6) . . ?
C9C C8C H8C 118.1 . . ?
C7C C8C H8C 118.1 . . ?
N3C C61C H61G 109.5 . . ?
N3C C61C H61H 109.5 . . ?
N3C C61C H61I 109.5 . . ?
H61G C61C H61H 109.5 . . ?
H61G C61C H61I 109.5 . . ?
H61H C61C H61I 109.5 . . ?
C16B C15B C29B 120.5(6) . . ?
C14B C15B C16B 116.5(6) . . ?
C14B C15B C29B 123.0(6) . . ?
C15 C14 C13 124.6(6) . . ?
C15 C14 H14 117.7 . . ?
C13 C14 H14 117.7 . . ?
O1C C10C C5C 120.2(6) . . ?
O1C C10C C9C 119.0(6) . . ?
C5C C10C C9C 120.8(6) . . ?
C15C C14C H14C 117.7 . . ?
C15C C14C C13C 124.5(6) . . ?
C13C C14C H14C 117.7 . . ?
H32A C32B H32B 109.5 . . ?
H32A C32B H32C 109.5 . . ?
H32B C32B H32C 109.5 . . ?
C29B C32B H32A 109.5 . . ?
C29B C32B H32B 109.5 . . ?
C29B C32B H32C 109.5 . . ?
C10A C5A C2A 117.6(6) . . ?
C6A C5A C10A 119.4(6) . . ?
C6A C5A C2A 122.8(6) . . ?
C28A C25A C13A 111.9(6) . . ?
C28A C25A C26A 109.0(7) . . ?
C28A C25A C27A 107.8(7) . . ?
C26A C25A C13A 109.3(6) . . ?
C26A C25A C27A 107.9(7) . . ?
C27A C25A C13A 110.8(6) . . ?
H32D C32 H32E 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
C29 C32 H32D 109.5 . . ?
C29 C32 H32E 109.5 . . ?
C29 C32 H32F 109.5 . . ?
C23C C21C C9C 110.9(6) . . ?
C23C C21C C24C 111.2(7) . . ?
C23C C21C C22C 107.7(6) . . ?
C24C C21C C9C 108.6(6) . . ?
C22C C21C C9C 111.4(6) . . ?
C22C C21C C24C 106.9(7) . . ?
N3A C2A C1A 106.1(6) . . ?
N3A C2A C5A 126.4(6) . . ?
C1A C2A C5A 127.4(6) . . ?
O1 C10 C5 119.2(6) . . ?
O1 C10 C9 120.2(6) . . ?
C9 C10 C5 120.7(6) . . ?
C11A C12A H12A 120.5 . . ?
C11A C12A C13A 119.1(6) . . ?
C13A C12A H12A 120.5 . . ?
C8A C9A C10A 117.0(6) . . ?
C8A C9A C21A 121.2(6) . . ?
C10A C9A C21A 121.6(6) . . ?
C7B C8B H8B 118.1 . . ?
C9B C8B C7B 123.9(6) . . ?
C9B C8B H8B 118.1 . . ?
H30A C30B H30B 109.5 . . ?
H30A C30B H30C 109.5 . . ?
H30B C30B H30C 109.5 . . ?
C29B C30B H30A 109.5 . . ?
C29B C30B H30B 109.5 . . ?
C29B C30B H30C 109.5 . . ?
C27C C25C C13C 108.2(6) . . ?
C28C C25C C13C 109.8(6) . . ?
C28C C25C C27C 108.7(6) . . ?
C26C C25C C13C 112.9(6) . . ?
C26C C25C C27C 108.2(8) . . ?
C26C C25C C28C 109.0(7) . . ?
N1 C1 W1 124.8(5) . . ?
C2 C1 W1 129.7(5) . . ?
C2 C1 N1 105.6(6) . . ?
H30D C30 H30E 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
C29 C30 H30D 109.5 . . ?
C29 C30 H30E 109.5 . . ?
C29 C30 H30F 109.5 . . ?
C10B C9B C21B 122.0(6) . . ?
C8B C9B C10B 116.5(6) . . ?
C8B C9B C21B 121.4(6) . . ?
C15B C29B C32B 111.2(6) . . ?
C15B C29B C30B 111.7(6) . . ?
C15B C29B C31B 109.8(6) . . ?
C32B C29B C30B 107.5(6) . . ?
C32B C29B C31B 110.1(6) . . ?
C31B C29B C30B 106.4(7) . . ?
C7C C17C C19C 111.8(6) . . ?
C7C C17C C18D 112.6(13) . . ?
C20C C17C C7C 110.5(6) . . ?
C20C C17C C19C 108.7(8) . . ?
C20C C17C C18C 108.6(8) . . ?
C18C C17C C7C 108.1(6) . . ?
C18C C17C C19C 109.2(8) . . ?
C20D C17C C7C 110.8(14) . . ?
C20D C17C C18D 112(2) . . ?
C20D C17C C19D 107(2) . . ?
C19D C17C C7C 107.8(13) . . ?
C19D C17C C18D 106(2) . . ?
C29C C31C H31G 109.5 . . ?
C29C C31C H31H 109.5 . . ?
C29C C31C H31I 109.5 . . ?
H31G C31C H31H 109.5 . . ?
H31G C31C H31I 109.5 . . ?
H31H C31C H31I 109.5 . . ?
C14C C13C C25C 120.5(6) . . ?
C12C C13C C14C 117.5(6) . . ?
C12C C13C C25C 121.9(6) . . ?
H20M C20A H20N 109.5 . . ?
H20M C20A H20O 109.5 . . ?
H20N C20A H20O 109.5 . . ?
C17A C20A H20M 109.5 . . ?
C17A C20A H20N 109.5 . . ?
C17A C20A H20O 109.5 . . ?
C11C C12C C13C 119.0(6) . . ?
C11C C12C H12C 120.5 . . ?
C13C C12C H12C 120.5 . . ?
C6 C7 C17 122.3(6) . . ?
C6 C7 C8 117.6(6) . . ?
C8 C7 C17 120.1(6) . . ?
N1B C1B W1B 126.5(5) . . ?
N1B C1B C2B 103.6(5) . . ?
C2B C1B W1B 129.2(5) . . ?
C23A C21A C9A 109.9(6) . . ?
C23A C21A C22A 110.3(7) . . ?
C22A C21A C9A 109.3(6) . . ?
C24A C21A C9A 112.1(6) . . ?
C24A C21A C23A 107.8(7) . . ?
C24A C21A C22A 107.5(7) . . ?
C7 C17 C20 110.2(6) . . ?
C19 C17 C7 111.5(6) . . ?
C19 C17 C20 107.3(7) . . ?
C18 C17 C7 109.7(6) . . ?
C18 C17 C19 109.1(8) . . ?
C18 C17 C20 108.8(7) . . ?
C29A C31A H31J 109.5 . . ?
C29A C31A H31K 109.5 . . ?
C29A C31A H31L 109.5 . . ?
H31J C31A H31K 109.5 . . ?
H31J C31A H31L 109.5 . . ?
H31K C31A H31L 109.5 . . ?
C14A C13A C25A 119.0(6) . . ?
C12A C13A C14A 118.0(6) . . ?
C12A C13A C25A 123.0(6) . . ?
C9B C21B C22B 110.0(6) . . ?
C23B C21B C22B 110.2(7) . . ?
C23B C21B C9B 109.4(6) . . ?
C24B C21B C22B 107.1(6) . . ?
C24B C21B C9B 112.0(6) . . ?
C24B C21B C23B 108.0(7) . . ?
N3B C61B H61A 109.5 . . ?
N3B C61B H61B 109.5 . . ?
N3B C61B H61C 109.5 . . ?
H61A C61B H61B 109.5 . . ?
H61A C61B H61C 109.5 . . ?
H61B C61B H61C 109.5 . . ?
C29A C32A H32J 109.5 . . ?
C29A C32A H32K 109.5 . . ?
C29A C32A H32L 109.5 . . ?
H32J C32A H32K 109.5 . . ?
H32J C32A H32L 109.5 . . ?
H32K C32A H32L 109.5 . . ?
C23 C21 C9 111.8(6) . . ?
C23 C21 C24 107.2(7) . . ?
C22 C21 C9 108.1(6) . . ?
C22 C21 C23 110.5(7) . . ?
C22 C21 C24 108.0(7) . . ?
C24 C21 C9 111.3(6) . . ?
C21B C23B H23A 109.5 . . ?
C21B C23B H23B 109.5 . . ?
C21B C23B H23C 109.5 . . ?
H23A C23B H23B 109.5 . . ?
H23A C23B H23C 109.5 . . ?
H23B C23B H23C 109.5 . . ?
C21A C23A H23J 109.5 . . ?
C21A C23A H23K 109.5 . . ?
C21A C23A H23L 109.5 . . ?
H23J C23A H23K 109.5 . . ?
H23J C23A H23L 109.5 . . ?
H23K C23A H23L 109.5 . . ?
N400 C400 C401 177.7(17) . . ?
H19M C19A H19N 109.5 . . ?
H19M C19A H19O 109.5 . . ?
H19N C19A H19O 109.5 . . ?
C17A C19A H19M 109.5 . . ?
C17A C19A H19N 109.5 . . ?
C17A C19A H19O 109.5 . . ?
C7A C17A C20A 108.5(5) . . ?
C7A C17A C19A 110.3(6) . . ?
C7A C17A C18A 112.5(6) . . ?
C20A C17A C19A 108.5(6) . . ?
C18A C17A C20A 109.2(6) . . ?
C18A C17A C19A 107.7(6) . . ?
C9 C8 C7 123.9(6) . . ?
C9 C8 H8 118.1 . . ?
C7 C8 H8 118.1 . . ?
C21A C22A H22J 109.5 . . ?
C21A C22A H22K 109.5 . . ?
C21A C22A H22L 109.5 . . ?
H22J C22A H22K 109.5 . . ?
H22J C22A H22L 109.5 . . ?
H22K C22A H22L 109.5 . . ?
C26 C25 C13 108.0(9) . . ?
C26 C25 C28 110.9(11) . . ?
C26 C25 C27 108.6(10) . . ?
C28 C25 C13 111.0(9) . . ?
C28 C25 C27 106.3(11) . . ?
C27 C25 C13 112.1(10) . . ?
N3 C61 H61D 109.5 . . ?
N3 C61 H61E 109.5 . . ?
N3 C61 H61F 109.5 . . ?
H61D C61 H61E 109.5 . . ?
H61D C61 H61F 109.5 . . ?
H61E C61 H61F 109.5 . . ?
C7B C17B C18B 108.5(7) . . ?
C7B C17B C20B 112.8(7) . . ?
C7B C17B C35 110.9(11) . . ?
C19B C17B C7B 110.7(7) . . ?
C19B C17B C18B 111.2(8) . . ?
C19B C17B C20B 109.5(9) . . ?
C20B C17B C18B 104.0(9) . . ?
C36 C17B C7B 108.4(10) . . ?
C36 C17B C35 104.4(16) . . ?
C37 C17B C7B 110.6(11) . . ?
C37 C17B C35 110.6(17) . . ?
C37 C17B C36 111.8(17) . . ?
N3A C61A H61J 109.5 . . ?
N3A C61A H61K 109.5 . . ?
N3A C61A H61L 109.5 . . ?
H61J C61A H61K 109.5 . . ?
H61J C61A H61L 109.5 . . ?
H61K C61A H61L 109.5 . . ?
N300 C300 C301 176.4(14) . . ?
C21C C24C H24G 109.5 . . ?
C21C C24C H24H 109.5 . . ?
C21C C24C H24I 109.5 . . ?
H24G C24C H24H 109.5 . . ?
H24G C24C H24I 109.5 . . ?
H24H C24C H24I 109.5 . . ?
C17 C19 H19D 109.5 . . ?
C17 C19 H19E 109.5 . . ?
C17 C19 H19F 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C21C C22C H22G 109.5 . . ?
C21C C22C H22H 109.5 . . ?
C21C C22C H22I 109.5 . . ?
H22G C22C H22H 109.5 . . ?
H22G C22C H22I 109.5 . . ?
H22H C22C H22I 109.5 . . ?
C15 C29 C32 108.7(6) . . ?
C30 C29 C15 111.5(6) . . ?
C30 C29 C32 109.6(6) . . ?
C30 C29 C31 108.3(6) . . ?
C31 C29 C15 111.7(6) . . ?
C31 C29 C32 107.0(6) . . ?
C21 C23 H23D 109.5 . . ?
C21 C23 H23E 109.5 . . ?
C21 C23 H23F 109.5 . . ?
H23D C23 H23E 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
C29B C31B H31A 109.5 . . ?
C29B C31B H31B 109.5 . . ?
C29B C31B H31C 109.5 . . ?
H31A C31B H31B 109.5 . . ?
H31A C31B H31C 109.5 . . ?
H31B C31B H31C 109.5 . . ?
C29 C31 H31D 109.5 . . ?
C29 C31 H31E 109.5 . . ?
C29 C31 H31F 109.5 . . ?
H31D C31 H31E 109.5 . . ?
H31D C31 H31F 109.5 . . ?
H31E C31 H31F 109.5 . . ?
C25C C27C H27G 109.5 . . ?
C25C C27C H27H 109.5 . . ?
C25C C27C H27I 109.5 . . ?
H27G C27C H27H 109.5 . . ?
H27G C27C H27I 109.5 . . ?
H27H C27C H27I 109.5 . . ?
C29C C30C H30G 109.5 . . ?
C29C C30C H30H 109.5 . . ?
C29C C30C H30I 109.5 . . ?
H30G C30C H30H 109.5 . . ?
H30G C30C H30I 109.5 . . ?
H30H C30C H30I 109.5 . . ?
C400 C401 H40D 109.5 . . ?
C400 C401 H40E 109.5 . . ?
C400 C401 H40F 109.5 . . ?
H40D C401 H40E 109.5 . . ?
H40D C401 H40F 109.5 . . ?
H40E C401 H40F 109.5 . . ?
C29A C30A H30J 109.5 . . ?
C29A C30A H30K 109.5 . . ?
C29A C30A H30L 109.5 . . ?
H30J C30A H30K 109.5 . . ?
H30J C30A H30L 109.5 . . ?
H30K C30A H30L 109.5 . . ?
C25A C28A H28J 109.5 . . ?
C25A C28A H28K 109.5 . . ?
C25A C28A H28L 109.5 . . ?
H28J C28A H28K 109.5 . . ?
H28J C28A H28L 109.5 . . ?
H28K C28A H28L 109.5 . . ?
C13B C25B C26B 109.4(8) . . ?
C13B C25B C39 103.1(12) . . ?
C13B C25B C38 112.9(10) . . ?
C28B C25B C13B 110.0(17) . . ?
C28B C25B C27B 112.9(19) . . ?
C28B C25B C26B 104.1(14) . . ?
C27B C25B C13B 108.8(9) . . ?
C27B C25B C26B 111.6(11) . . ?
C40 C25B C13B 115(3) . . ?
C40 C25B C39 101(2) . . ?
C40 C25B C38 117(2) . . ?
C38 C25B C39 104.2(16) . . ?
C17A C18A H18M 109.5 . . ?
C17A C18A H18N 109.5 . . ?
C17A C18A H18O 109.5 . . ?
H18M C18A H18N 109.5 . . ?
H18M C18A H18O 109.5 . . ?
H18N C18A H18O 109.5 . . ?
C21B C24B H24A 109.5 . . ?
C21B C24B H24B 109.5 . . ?
C21B C24B H24C 109.5 . . ?
H24A C24B H24B 109.5 . . ?
H24A C24B H24C 109.5 . . ?
H24B C24B H24C 109.5 . . ?
C25B C28B H28A 109.5 . . ?
C25B C28B H28B 109.5 . . ?
C25B C28B H28C 109.5 . . ?
H28A C28B H28B 109.5 . . ?
H28A C28B H28C 109.5 . . ?
H28B C28B H28C 109.5 . . ?
C25A C26A H26J 109.5 . . ?
C25A C26A H26K 109.5 . . ?
C25A C26A H26L 109.5 . . ?
H26J C26A H26K 109.5 . . ?
H26J C26A H26L 109.5 . . ?
H26K C26A H26L 109.5 . . ?
C21 C22 H22D 109.5 . . ?
C21 C22 H22E 109.5 . . ?
C21 C22 H22F 109.5 . . ?
H22D C22 H22E 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
C21A C24A H24J 109.5 . . ?
C21A C24A H24K 109.5 . . ?
C21A C24A H24L 109.5 . . ?
H24J C24A H24K 109.5 . . ?
H24J C24A H24L 109.5 . . ?
H24K C24A H24L 109.5 . . ?
N100 C100 C101 175.9(16) . . ?
C17 C20 H20D 109.5 . . ?
C17 C20 H20E 109.5 . . ?
C17 C20 H20F 109.5 . . ?
H20D C20 H20E 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
C21 C24 H24D 109.5 . . ?
C21 C24 H24E 109.5 . . ?
C21 C24 H24F 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
C300 C301 H30M 109.5 . . ?
C300 C301 H30N 109.5 . . ?
C300 C301 H30O 109.5 . . ?
H30M C301 H30N 109.5 . . ?
H30M C301 H30O 109.5 . . ?
H30N C301 H30O 109.5 . . ?
C25A C27A H27J 109.5 . . ?
C25A C27A H27K 109.5 . . ?
C25A C27A H27L 109.5 . . ?
H27J C27A H27K 109.5 . . ?
H27J C27A H27L 109.5 . . ?
H27K C27A H27L 109.5 . . ?
C25C C28C H28G 109.5 . . ?
C25C C28C H28H 109.5 . . ?
C25C C28C H28I 109.5 . . ?
H28G C28C H28H 109.5 . . ?
H28G C28C H28I 109.5 . . ?
H28H C28C H28I 109.5 . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
N200 C200 C201 177.8(13) . . ?
C200 C201 H20P 109.5 . . ?
C200 C201 H20Q 109.5 . . ?
C200 C201 H20R 109.5 . . ?
H20P C201 H20Q 109.5 . . ?
H20P C201 H20R 109.5 . . ?
H20Q C201 H20R 109.5 . . ?
C17 C18 H18D 109.5 . . ?
C17 C18 H18E 109.5 . . ?
C17 C18 H18F 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C25C C26C H26G 109.5 . . ?
C25C C26C H26H 109.5 . . ?
C25C C26C H26I 109.5 . . ?
H26G C26C H26H 109.5 . . ?
H26G C26C H26I 109.5 . . ?
H26H C26C H26I 109.5 . . ?
C17C C20C H20G 109.5 . . ?
C17C C20C H20H 109.5 . . ?
C17C C20C H20I 109.5 . . ?
H20G C20C H20H 109.5 . . ?
H20G C20C H20I 109.5 . . ?
H20H C20C H20I 109.5 . . ?
C17C C19C H19G 109.5 . . ?
C17C C19C H19H 109.5 . . ?
C17C C19C H19I 109.5 . . ?
H19G C19C H19H 109.5 . . ?
H19G C19C H19I 109.5 . . ?
H19H C19C H19I 109.5 . . ?
C25B C27B H27A 109.5 . . ?
C25B C27B H27B 109.5 . . ?
C25B C27B H27C 109.5 . . ?
H27A C27B H27B 109.5 . . ?
H27A C27B H27C 109.5 . . ?
H27B C27B H27C 109.5 . . ?
C25B C26B H26A 109.5 . . ?
C25B C26B H26B 109.5 . . ?
C25B C26B H26C 109.5 . . ?
H26A C26B H26B 109.5 . . ?
H26A C26B H26C 109.5 . . ?
H26B C26B H26C 109.5 . . ?
C17C C18C H18G 109.5 . . ?
C17C C18C H18H 109.5 . . ?
C17C C18C H18I 109.5 . . ?
H18G C18C H18H 109.5 . . ?
H18G C18C H18I 109.5 . . ?
H18H C18C H18I 109.5 . . ?
C25 C26 H26D 109.5 . . ?
C25 C26 H26E 109.5 . . ?
C25 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C17B C18B H18A 109.5 . . ?
C17B C18B H18B 109.5 . . ?
C17B C18B H18C 109.5 . . ?
H18A C18B H18B 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C25 C28 H28D 109.5 . . ?
C25 C28 H28E 109.5 . . ?
C25 C28 H28F 109.5 . . ?
H28D C28 H28E 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
C25 C27 H27D 109.5 . . ?
C25 C27 H27E 109.5 . . ?
C25 C27 H27F 109.5 . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C3 C33 H33A 109.5 . . ?
C3 C33 H33B 109.5 . . ?
C3 C33 H33C 109.5 . . ?
C33 C3 C13 109.4(13) . . ?
C33 C3 C34 110.1(16) . . ?
C4 C3 C13 111.7(14) . . ?
C4 C3 C33 107.6(15) . . ?
C4 C3 C34 109.9(16) . . ?
C34 C3 C13 108.2(13) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C34 H34A 109.5 . . ?
C3 C34 H34B 109.5 . . ?
C3 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C17B C19B H19A 109.5 . . ?
C17B C19B H19B 109.5 . . ?
C17B C19B H19C 109.5 . . ?
H19A C19B H19B 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
C17B C20B H20A 109.5 . . ?
C17B C20B H20B 109.5 . . ?
C17B C20B H20C 109.5 . . ?
H20A C20B H20B 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
C17B C35 H35A 109.5 . . ?
C17B C35 H35B 109.5 . . ?
C17B C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C17B C36 H36A 109.5 . . ?
C17B C36 H36B 109.5 . . ?
C17B C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C17B C37 H37A 109.5 . . ?
C17B C37 H37B 109.5 . . ?
C17B C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C25B C40 H40A 109.5 . . ?
C25B C40 H40B 109.5 . . ?
C25B C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C25B C39 H39A 109.5 . . ?
C25B C39 H39B 109.5 . . ?
C25B C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C25B C38 H38A 109.5 . . ?
C25B C38 H38B 109.5 . . ?
C25B C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C17C C20D H20J 109.5 . . ?
C17C C20D H20K 109.5 . . ?
C17C C20D H20L 109.5 . . ?
H20J C20D H20K 109.5 . . ?
H20J C20D H20L 109.5 . . ?
H20K C20D H20L 109.5 . . ?
C17C C18D H18J 109.5 . . ?
C17C C18D H18K 109.5 . . ?
C17C C18D H18L 109.5 . . ?
H18J C18D H18K 109.5 . . ?
H18J C18D H18L 109.5 . . ?
H18K C18D H18L 109.5 . . ?
C17C C19D H19J 109.5 . . ?
C17C C19D H19K 109.5 . . ?
C17C C19D H19L 109.5 . . ?
H19J C19D H19K 109.5 . . ?
H19J C19D H19L 109.5 . . ?
H19K C19D H19L 109.5 . . ?

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
W1B O1B C10B C5B 18.0(12) . . . . ?
W1B O1B C10B C9B -160.5(6) . . . . ?
W1B O2B C16B C11B 17.3(11) . . . . ?
W1B O2B C16B C15B -161.7(5) . . . . ?
W1 O1 C10 C5 -12.2(13) . . . . ?
W1 O1 C10 C9 167.7(7) . . . . ?
W1 O2 C16 C15 163.1(6) . . . . ?
W1 O2 C16 C11 -16.5(12) . . . . ?
W1C O2C C16C C15C 163.8(5) . . . . ?
W1C O2C C16C C11C -15.2(11) . . . . ?
W1C O1C C10C C5C -15.7(12) . . . . ?
W1C O1C C10C C9C 162.4(6) . . . . ?
W1C C1C C2C N3C 174.3(4) . . . . ?
W1C C1C C2C C5C -7.6(10) . . . . ?
W1A O2A C16A C11A 18.6(11) . . . . ?
W1A O2A C16A C15A -160.7(5) . . . . ?
W1A O1A C10A C5A 22.3(13) . . . . ?
W1A O1A C10A C9A -158.1(6) . . . . ?
W1A C1A C2A N3A -172.0(5) . . . . ?
W1A C1A C2A C5A 9.0(10) . . . . ?
O1B C10B C5B C6B -174.1(6) . . . . ?
O1B C10B C5B C2B 2.0(9) . . . . ?
O1B C10B C9B C8B 175.7(6) . . . . ?
O1B C10B C9B C21B -0.6(10) . . . . ?
O2C C16C C15C C29C -5.1(9) . . . . ?
O2C C16C C15C C14C 176.8(6) . . . . ?
O2C C16C C11C N1C 2.9(9) . . . . ?
O2C C16C C11C C12C -176.8(6) . . . . ?
O2B C16B C15B C14B -178.3(6) . . . . ?
O2B C16B C15B C29B 4.0(9) . . . . ?
O2A C16A C15A C29A 5.2(9) . . . . ?
O2A C16A C15A C14A -177.2(6) . . . . ?
N1 C11 C16 O2 4.3(10) . . . . ?
N1 C11 C16 C15 -175.3(6) . . . . ?
N1 C11 C12 C13 177.7(6) . . . . ?
O1A C10A C5A C6A -175.5(6) . . . . ?
O1A C10A C5A C2A -1.0(10) . . . . ?
O1A C10A C9A C8A 176.1(6) . . . . ?
O1A C10A C9A C21A 1.3(11) . . . . ?
N3B C2B C5B C6B -14.8(11) . . . . ?
N3B C2B C5B C10B 169.3(6) . . . . ?
N3B C2B C1B W1B -171.7(5) . . . . ?
N3B C2B C1B N1B -0.5(7) . . . . ?
N3C N2C N1C C1C -1.3(7) . . . . ?
N3C N2C N1C C11C -178.5(5) . . . . ?
N1B C11B C16B O2B -3.1(9) . . . . ?
N1B C11B C16B C15B 175.9(6) . . . . ?
N1B C11B C12B C13B -178.3(6) . . . . ?
N3 C2 C5 C6 11.7(11) . . . . ?
N3 C2 C5 C10 -171.9(7) . . . . ?
N3 C2 C1 W1 177.1(5) . . . . ?
N3 C2 C1 N1 -3.2(7) . . . . ?
N2C N3C C2C C1C 0.1(7) . . . . ?
N2C N3C C2C C5C -178.0(6) . . . . ?
N2C N1C C1C W1C -173.8(4) . . . . ?
N2C N1C C1C C2C 1.4(7) . . . . ?
N2C N1C C11C C16C 177.6(6) . . . . ?
N2C N1C C11C C12C -2.7(9) . . . . ?
N1C C1C C2C N3C -0.9(7) . . . . ?
N1C C1C C2C C5C 177.2(6) . . . . ?
N1C C11C C12C C13C 178.7(6) . . . . ?
N2 N1 C11 C16 178.2(6) . . . . ?
N2 N1 C11 C12 -0.4(9) . . . . ?
N2 N1 C1 W1 -177.4(5) . . . . ?
N2 N1 C1 C2 3.0(8) . . . . ?
N2 N3 C2 C5 -178.7(6) . . . . ?
N2 N3 C2 C1 2.6(8) . . . . ?
N2A N3A C2A C1A 0.1(8) . . . . ?
N2A N3A C2A C5A 179.1(6) . . . . ?
N2A N1A C1A W1A 172.0(5) . . . . ?
N2A N1A C1A C2A 0.4(7) . . . . ?
N2A N1A C11A C16A -178.4(6) . . . . ?
N2A N1A C11A C12A 1.8(9) . . . . ?
N3A N2A N1A C1A -0.4(8) . . . . ?
N3A N2A N1A C11A 178.8(5) . . . . ?
C1C N1C C11C C16C 0.9(10) . . . . ?
C1C N1C C11C C12C -179.4(6) . . . . ?
C16C C15C C29C C32C 59.5(8) . . . . ?
C16C C15C C29C C31C -60.7(8) . . . . ?
C16C C15C C29C C30C 179.6(6) . . . . ?
C16C C15C C14C C13C 2.0(10) . . . . ?
C16C C11C C12C C13C -1.6(11) . . . . ?
C5C C6C C7C C8C 1.5(10) . . . . ?
C5C C6C C7C C17C -175.6(6) . . . . ?
N1A N2A N3A C2A 0.1(8) . . . . ?
N1A N2A N3A C61A -175.5(7) . . . . ?
N1A C1A C2A N3A -0.3(7) . . . . ?
N1A C1A C2A C5A -179.3(6) . . . . ?
N1A C11A C16A O2A -3.5(9) . . . . ?
N1A C11A C16A C15A 175.7(6) . . . . ?
N1A C11A C12A C13A -178.5(6) . . . . ?
N2B N3B C2B C5B 178.5(6) . . . . ?
N2B N3B C2B C1B 0.3(8) . . . . ?
N2B N1B C11B C16B -178.1(6) . . . . ?
N2B N1B C11B C12B 0.8(9) . . . . ?
N2B N1B C1B W1B 172.1(5) . . . . ?
N2B N1B C1B C2B 0.6(8) . . . . ?
C6B C7B C8B C9B 3.5(10) . . . . ?
C6B C7B C17B C18B -58.7(10) . . . . ?
C6B C7B C17B C19B 63.5(10) . . . . ?
C6B C7B C17B C20B -173.3(9) . . . . ?
C6B C7B C17B C35 11.2(16) . . . . ?
C6B C7B C17B C36 125.2(14) . . . . ?
C6B C7B C17B C37 -111.9(15) . . . . ?
C10B C9B C21B C22B -59.7(9) . . . . ?
C10B C9B C21B C23B 61.6(9) . . . . ?
C10B C9B C21B C24B -178.6(7) . . . . ?
C2B N3B N2B N1B 0.1(7) . . . . ?
C8A C7A C17A C20A 65.1(8) . . . . ?
C8A C7A C17A C19A -53.7(8) . . . . ?
C8A C7A C17A C18A -174.0(6) . . . . ?
C8A C9A C21A C23A -114.6(8) . . . . ?
C8A C9A C21A C22A 124.2(8) . . . . ?
C8A C9A C21A C24A 5.2(11) . . . . ?
C2C N3C N2C N1C 0.7(7) . . . . ?
C2C C5C C6C C7C 178.7(6) . . . . ?
C2C C5C C10C O1C -2.6(9) . . . . ?
C2C C5C C10C C9C 179.3(6) . . . . ?
C15C C16C C11C N1C -176.1(6) . . . . ?
C15C C16C C11C C12C 4.3(10) . . . . ?
C15C C14C C13C C25C -179.3(7) . . . . ?
C15C C14C C13C C12C 0.6(11) . . . . ?
C11 N1 N2 N3 -177.9(6) . . . . ?
C11 N1 C1 W1 -1.3(9) . . . . ?
C11 N1 C1 C2 179.0(6) . . . . ?
C11 C12 C13 C14 -1.3(10) . . . . ?
C11 C12 C13 C25 -178.3(8) . . . . ?
C11 C12 C13 C3 175.7(10) . . . . ?
C11B N1B N2B N3B 178.6(6) . . . . ?
C11B N1B C1B W1B -6.8(10) . . . . ?
C11B N1B C1B C2B -178.2(6) . . . . ?
C11B C16B C15B C14B 2.7(9) . . . . ?
C11B C16B C15B C29B -175.0(6) . . . . ?
C16 C15 C14 C13 1.3(10) . . . . ?
C16 C15 C29 C32 -60.9(9) . . . . ?
C16 C15 C29 C30 60.0(9) . . . . ?
C16 C15 C29 C31 -178.7(7) . . . . ?
C16 C11 C12 C13 -0.8(11) . . . . ?
C5B C6B C7B C8B -1.7(10) . . . . ?
C5B C6B C7B C17B 176.3(6) . . . . ?
C5B C10B C9B C8B -2.8(10) . . . . ?
C5B C10B C9B C21B -179.1(6) . . . . ?
C5B C2B C1B W1B 10.1(11) . . . . ?
C5B C2B C1B N1B -178.7(6) . . . . ?
C6 C5 C10 O1 174.7(6) . . . . ?
C6 C5 C10 C9 -5.2(10) . . . . ?
C6 C7 C17 C19 -8.5(10) . . . . ?
C6 C7 C17 C20 -127.6(8) . . . . ?
C6 C7 C17 C18 112.5(8) . . . . ?
C6 C7 C8 C9 -3.2(11) . . . . ?
C1A N1A C11A C16A 0.7(10) . . . . ?
C1A N1A C11A C12A -179.2(6) . . . . ?
C11A N1A C1A W1A -7.1(10) . . . . ?
C11A N1A C1A C2A -178.7(6) . . . . ?
C11A C16A C15A C29A -174.0(6) . . . . ?
C11A C16A C15A C14A 3.6(9) . . . . ?
C11A C12A C13A C14A 1.9(10) . . . . ?
C11A C12A C13A C25A 179.1(6) . . . . ?
C12 C11 C16 O2 -177.1(6) . . . . ?
C12 C11 C16 C15 3.3(10) . . . . ?
C12 C13 C14 C15 1.1(10) . . . . ?
C12 C13 C25 C26 -75.6(12) . . . . ?
C12 C13 C25 C28 162.7(10) . . . . ?
C12 C13 C25 C27 44.0(13) . . . . ?
C12 C13 C3 C33 -9.7(18) . . . . ?
C12 C13 C3 C4 -128.7(14) . . . . ?
C12 C13 C3 C34 110.2(15) . . . . ?
C11C N1C C1C W1C 3.0(9) . . . . ?
C11C N1C C1C C2C 178.2(6) . . . . ?
C11C C16C C15C C29C 173.8(6) . . . . ?
C11C C16C C15C C14C -4.3(9) . . . . ?
C6C C5C C2C N3C 12.7(10) . . . . ?
C6C C5C C2C C1C -165.0(6) . . . . ?
C6C C5C C10C O1C 174.2(6) . . . . ?
C6C C5C C10C C9C -3.9(9) . . . . ?
C6C C7C C8C C9C -3.7(10) . . . . ?
C6C C7C C17C C20C -130.2(8) . . . . ?
C6C C7C C17C C19C -9.1(10) . . . . ?
C6C C7C C17C C18C 111.1(9) . . . . ?
C6C C7C C17C C20D -55(2) . . . . ?
C6C C7C C17C C18D 179.1(19) . . . . ?
C6C C7C C17C C19D 62.4(19) . . . . ?
C16B C11B C12B C13B 0.6(11) . . . . ?
C16B C15B C29B C32B -59.6(8) . . . . ?
C16B C15B C29B C30B -179.8(6) . . . . ?
C16B C15B C29B C31B 62.4(8) . . . . ?
C16A C11A C12A C13A 1.7(10) . . . . ?
C16A C15A C29A C31A 59.6(8) . . . . ?
C16A C15A C29A C32A -61.7(8) . . . . ?
C16A C15A C29A C30A 179.1(6) . . . . ?
C16A C15A C14A C13A -0.1(10) . . . . ?
C10A C5A C2A N3A 170.1(7) . . . . ?
C10A C5A C2A C1A -11.1(10) . . . . ?
C10A C9A C21A C23A 59.9(9) . . . . ?
C10A C9A C21A C22A -61.2(10) . . . . ?
C10A C9A C21A C24A 179.7(7) . . . . ?
C15A C14A C13A C25A -180.0(7) . . . . ?
C15A C14A C13A C12A -2.7(11) . . . . ?
C6A C7A C17A C20A -111.2(7) . . . . ?
C6A C7A C17A C19A 130.0(7) . . . . ?
C6A C7A C17A C18A 9.7(9) . . . . ?
C6A C5A C2A N3A -15.7(11) . . . . ?
C6A C5A C2A C1A 163.2(7) . . . . ?
C2 N3 N2 N1 -0.8(8) . . . . ?
C2 C5 C10 O1 -1.9(10) . . . . ?
C2 C5 C10 C9 178.3(6) . . . . ?
C29A C15A C14A C13A 177.4(7) . . . . ?
C7A C8A C9A C10A 0.8(11) . . . . ?
C7A C8A C9A C21A 175.6(7) . . . . ?
C7A C6A C5A C10A -2.0(10) . . . . ?
C7A C6A C5A C2A -176.2(6) . . . . ?
C14A C15A C29A C31A -117.8(7) . . . . ?
C14A C15A C29A C32A 120.9(7) . . . . ?
C14A C15A C29A C30A 1.6(10) . . . . ?
C5 C6 C7 C17 -176.5(6) . . . . ?
C5 C6 C7 C8 1.6(10) . . . . ?
C5 C2 C1 W1 -1.5(11) . . . . ?
C5 C2 C1 N1 178.2(6) . . . . ?
C13B C14B C15B C16B 0.0(10) . . . . ?
C13B C14B C15B C29B 177.5(7) . . . . ?
C29C C15C C14C C13C -176.1(6) . . . . ?
C7B C6B C5B C10B -2.1(10) . . . . ?
C7B C6B C5B C2B -177.9(6) . . . . ?
C7B C8B C9B C10B -1.2(10) . . . . ?
C7B C8B C9B C21B 175.1(7) . . . . ?
C12B C11B C16B O2B 178.0(6) . . . . ?
C12B C11B C16B C15B -3.1(10) . . . . ?
C12B C13B C14B C15B -2.4(11) . . . . ?
C12B C13B C25B C28B -143.8(16) . . . . ?
C12B C13B C25B C27B 92.1(13) . . . . ?
C12B C13B C25B C26B -30.0(13) . . . . ?
C12B C13B C25B C40 -130(2) . . . . ?
C12B C13B C25B C39 120.7(14) . . . . ?
C12B C13B C25B C38 8.9(19) . . . . ?
C14B C13B C12B C11B 2.0(11) . . . . ?
C14B C13B C25B C28B 35.1(17) . . . . ?
C14B C13B C25B C27B -89.0(13) . . . . ?
C14B C13B C25B C26B 148.8(11) . . . . ?
C14B C13B C25B C40 49(2) . . . . ?
C14B C13B C25B C39 -60.5(14) . . . . ?
C14B C13B C25B C38 -172.3(17) . . . . ?
C14B C15B C29B C32B 122.9(7) . . . . ?
C14B C15B C29B C30B 2.7(9) . . . . ?
C14B C15B C29B C31B -115.0(7) . . . . ?
C8C C9C C10C O1C -176.2(6) . . . . ?
C8C C9C C10C C5C 1.9(9) . . . . ?
C8C C9C C21C C23C -124.0(7) . . . . ?
C8C C9C C21C C24C 113.5(7) . . . . ?
C8C C9C C21C C22C -4.1(10) . . . . ?
C8C C7C C17C C20C 52.8(10) . . . . ?
C8C C7C C17C C19C 173.9(8) . . . . ?
C8C C7C C17C C18C -65.9(9) . . . . ?
C8C C7C C17C C20D 128(2) . . . . ?
C8C C7C C17C C18D 2(2) . . . . ?
C8C C7C C17C C19D -114.6(18) . . . . ?
C61C N3C N2C N1C 177.3(6) . . . . ?
C61C N3C C2C C1C -175.8(7) . . . . ?
C61C N3C C2C C5C 6.1(11) . . . . ?
C14 C15 C16 O2 177.0(6) . . . . ?
C14 C15 C16 C11 -3.4(10) . . . . ?
C14 C15 C29 C32 117.8(7) . . . . ?
C14 C15 C29 C30 -121.3(7) . . . . ?
C14 C15 C29 C31 0.0(10) . . . . ?
C14 C13 C25 C26 107.7(11) . . . . ?
C14 C13 C25 C28 -14.0(15) . . . . ?
C14 C13 C25 C27 -132.7(9) . . . . ?
C14 C13 C3 C33 167.3(11) . . . . ?
C14 C13 C3 C4 48.3(18) . . . . ?
C14 C13 C3 C34 -72.8(17) . . . . ?
C10C C5C C2C N3C -170.7(6) . . . . ?
C10C C5C C2C C1C 11.6(10) . . . . ?
C10C C5C C6C C7C 2.1(10) . . . . ?
C10C C9C C8C C7C 2.0(10) . . . . ?
C10C C9C C21C C23C 59.1(9) . . . . ?
C10C C9C C21C C24C -63.4(8) . . . . ?
C10C C9C C21C C22C 179.1(6) . . . . ?
C14C C15C C29C C32C -122.5(7) . . . . ?
C14C C15C C29C C31C 117.3(7) . . . . ?
C14C C15C C29C C30C -2.4(10) . . . . ?
C14C C13C C12C C11C -0.8(10) . . . . ?
C5A C10A C9A C8A -4.3(10) . . . . ?
C5A C10A C9A C21A -179.1(7) . . . . ?
C5A C6A C7A C8A -1.4(10) . . . . ?
C5A C6A C7A C17A 175.0(6) . . . . ?
C21C C9C C8C C7C -175.0(6) . . . . ?
C21C C9C C10C O1C 0.8(9) . . . . ?
C21C C9C C10C C5C 178.9(6) . . . . ?
C10 C9 C21 C23 57.6(10) . . . . ?
C10 C9 C21 C22 -64.2(9) . . . . ?
C10 C9 C21 C24 177.4(7) . . . . ?
C10 C9 C8 C7 0.6(11) . . . . ?
C12A C11A C16A O2A 176.3(6) . . . . ?
C12A C11A C16A C15A -4.5(10) . . . . ?
C9A C8A C7A C6A 2.0(11) . . . . ?
C9A C8A C7A C17A -174.5(6) . . . . ?
C9A C10A C5A C6A 4.9(10) . . . . ?
C9A C10A C5A C2A 179.4(6) . . . . ?
C8B C7B C17B C18B 119.3(9) . . . . ?
C8B C7B C17B C19B -118.5(9) . . . . ?
C8B C7B C17B C20B 4.7(11) . . . . ?
C8B C7B C17B C35 -170.8(14) . . . . ?
C8B C7B C17B C36 -56.8(15) . . . . ?
C8B C7B C17B C37 66.1(15) . . . . ?
C8B C9B C21B C22B 124.2(7) . . . . ?
C8B C9B C21B C23B -114.5(8) . . . . ?
C8B C9B C21B C24B 5.3(10) . . . . ?
C25C C13C C12C C11C 179.1(6) . . . . ?
C1 N1 N2 N3 -1.3(7) . . . . ?
C1 N1 C11 C16 2.4(10) . . . . ?
C1 N1 C11 C12 -176.2(6) . . . . ?
C1 C2 C5 C6 -169.9(7) . . . . ?
C1 C2 C5 C10 6.4(11) . . . . ?
C9B C10B C5B C6B 4.4(10) . . . . ?
C9B C10B C5B C2B -179.5(6) . . . . ?
C17C C7C C8C C9C 173.4(6) . . . . ?
C7 C6 C5 C2 178.8(6) . . . . ?
C7 C6 C5 C10 2.5(10) . . . . ?
C1B N1B N2B N3B -0.4(7) . . . . ?
C1B N1B C11B C16B 0.7(10) . . . . ?
C1B N1B C11B C12B 179.7(7) . . . . ?
C1B C2B C5B C6B 163.0(7) . . . . ?
C1B C2B C5B C10B -12.9(10) . . . . ?
C17 C7 C8 C9 174.9(7) . . . . ?
C61B N3B N2B N1B -176.1(6) . . . . ?
C61B N3B C2B C5B -6.1(12) . . . . ?
C61B N3B C2B C1B 175.7(7) . . . . ?
C21 C9 C10 O1 1.2(10) . . . . ?
C21 C9 C10 C5 -179.0(7) . . . . ?
C21 C9 C8 C7 -176.7(7) . . . . ?
C8 C9 C10 O1 -176.2(6) . . . . ?
C8 C9 C10 C5 3.7(10) . . . . ?
C8 C9 C21 C23 -125.2(8) . . . . ?
C8 C9 C21 C22 113.0(8) . . . . ?
C8 C9 C21 C24 -5.4(11) . . . . ?
C8 C7 C17 C19 173.4(8) . . . . ?
C8 C7 C17 C20 54.3(9) . . . . ?
C8 C7 C17 C18 -65.5(9) . . . . ?
C25 C13 C14 C15 177.9(9) . . . . ?
C61 N3 N2 N1 177.9(7) . . . . ?
C61 N3 C2 C5 2.9(13) . . . . ?
C61 N3 C2 C1 -175.7(8) . . . . ?
C17B C7B C8B C9B -174.6(6) . . . . ?
C61A N3A C2A C1A 174.8(8) . . . . ?
C61A N3A C2A C5A -6.1(13) . . . . ?
C29 C15 C16 O2 -4.3(10) . . . . ?
C29 C15 C16 C11 175.3(6) . . . . ?
C29 C15 C14 C13 -177.4(6) . . . . ?
C27C C25C C13C C14C 64.3(9) . . . . ?
C27C C25C C13C C12C -115.6(8) . . . . ?
C28A C25A C13A C14A -173.7(7) . . . . ?
C28A C25A C13A C12A 9.1(10) . . . . ?
C25B C13B C12B C11B -179.1(7) . . . . ?
C25B C13B C14B C15B 178.8(7) . . . . ?
C26A C25A C13A C14A 65.5(9) . . . . ?
C26A C25A C13A C12A -111.7(8) . . . . ?
C27A C25A C13A C14A -53.3(9) . . . . ?
C27A C25A C13A C12A 129.5(7) . . . . ?
C28C C25C C13C C14C -54.2(9) . . . . ?
C28C C25C C13C C12C 125.9(8) . . . . ?
C26C C25C C13C C14C -176.0(8) . . . . ?
C26C C25C C13C C12C 4.1(11) . . . . ?
C3 C13 C14 C15 -176.1(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT971_sh_437wh_0m         
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PROBLEM: Check Calcd Resid. Dens.  1.88Ang From O1A             3.94 eA-3  
RESPONSE: The error results from unresolvable twinning (> 5%). 
Several crystals have been measured, but show the same twinning effect.
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