# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_HD_1-009_auto_sq
_database_code_depnum_ccdc_archive 'CCDC 2552066'
loop_
_audit_author_name
_audit_author_address
'Wen Zhou'
;University of Calgary
Canada
;
_audit_update_record             
;
2026-06-16 deposited with the CCDC.	2026-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2025/1
_shelx_SHELXL_version_number     2025/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H60 B4 Mo2 N18'
_chemical_formula_weight         1316.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   16.7776(7)
_cell_length_b                   25.0472(12)
_cell_length_c                   15.4369(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.112(4)
_cell_angle_gamma                90
_cell_volume                     6461.3(5)
_cell_formula_units_Z            4
_exptl_crystal_description       blocks
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             2696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.083
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    3.608
_exptl_absorpt_correction_T_min  0.61004
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.115a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.554
_oxdiff_exptl_absorpt_empirical_full_max 1.846
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6452
_cell_measurement_theta_min      3.1470
_cell_measurement_theta_max      61.6530
_diffrn_ambient_temperature      150(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            33636
_diffrn_reflns_av_unetI/netI     0.1084
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.644
_diffrn_reflns_theta_max         63.753
_diffrn_reflns_theta_full        63.753
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measured_fraction_theta_full 0.934
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_Laue_measured_fraction_full 0.934
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_point_group_measured_fraction_full 0.934
_reflns_number_total             9953
_reflns_number_gt                6103
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_vrf_PLAT029_HD_1-009_auto_sq    
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.934 Why?  
RESPONSE: The crystals are very very small and only reflections up to 0.9 
          could be measured (only connectivity).
;
_vrf_PLAT342_HD_1-009_auto_sq    
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02057 Ang.  
RESPONSE: The crystal was of bad quality and no real single crystal could be
          found (See SI)
;
_vrf_PLAT911_HD_1-009_auto_sq    
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.582        702 Report
RESPONSE: The crystals are very very small and only reflections up to 0.9 
          could be measured. 
;
_vrf_PLAT971_HD_1-009_auto_sq    
;
PROBLEM: Check Calcd Resid. Dens.  0.76Ang From C32             3.38 eA-3  
RESPONSE: The crystal had bad quality. Absorption correction could not work 
          in a proper way due to the quality of the crystals. A lot of additional 
		  reflections in the diffraction pattern which could not be assigned to 
		  other individuals.
;

_audit_creation_date             2025-11-11
_computing_data_collection       'CrysAlisPro 1.171.44.115a (Rigaku OD, 2025)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.115a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.115a (Rigaku OD, 2025)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2025/1 (Sheldrick, 2025)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1602P)²+101.7592P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9952
_refine_ls_number_parameters     804
_refine_ls_number_restraints     1549
_refine_ls_R_factor_all          0.1647
_refine_ls_R_factor_gt           0.1125
_refine_ls_wR_factor_ref         0.3272
_refine_ls_wR_factor_gt          0.2944
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      0.970
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
C6 C 0.5717(8) 0.5253(5) 0.7886(8) 0.033(2) Uani 1 1 d . U . . .
C7 C 0.6396(8) 0.4940(5) 0.7773(8) 0.036(2) Uani 1 1 d . U . . .
H7 H 0.670451 0.502179 0.730289 0.043 Uiso 1 1 calc R U . . .
C8 C 0.6638(9) 0.4515(6) 0.8316(9) 0.041(3) Uani 1 1 d . U . . .
H8 H 0.710700 0.431960 0.821935 0.050 Uiso 1 1 calc R U . . .
C9 C 0.6191(9) 0.4377(6) 0.9004(9) 0.042(2) Uani 1 1 d . U . . .
C10 C 0.5497(9) 0.4666(6) 0.9115(9) 0.042(3) Uani 1 1 d . U . . .
H10 H 0.517367 0.457019 0.956518 0.051 Uiso 1 1 calc R U . . .
C11 C 0.5277(9) 0.5088(6) 0.8579(8) 0.038(2) Uani 1 1 d . U . . .
H11 H 0.480474 0.527957 0.867876 0.046 Uiso 1 1 calc R U . . .
C12 C 0.6463(11) 0.3903(7) 0.9603(10) 0.060(4) Uani 1 1 d . U . . .
H12A H 0.627658 0.356735 0.932927 0.090 Uiso 1 1 calc R U . . .
H12B H 0.623736 0.394256 1.016350 0.090 Uiso 1 1 calc R U . . .
H12C H 0.704895 0.389939 0.969626 0.090 Uiso 1 1 calc R U . . .
C13 C 0.4991(9) 0.6335(6) 0.8505(8) 0.037(2) Uani 1 1 d . U . . .
H13 H 0.519982 0.612002 0.897959 0.045 Uiso 1 1 calc R U . . .
C14 C 0.4657(8) 0.6831(6) 0.8578(8) 0.037(2) Uani 1 1 d . U . . .
H14 H 0.460298 0.703160 0.909152 0.044 Uiso 1 1 calc R U . . .
C15 C 0.4413(8) 0.6971(6) 0.7716(8) 0.035(2) Uani 1 1 d . U . . .
H15 H 0.413807 0.728955 0.753735 0.042 Uiso 1 1 calc R U . . .
C16 C 0.4677(8) 0.4910(5) 0.6413(8) 0.034(2) Uani 1 1 d . U . . .
H16 H 0.488016 0.463274 0.678978 0.041 Uiso 1 1 calc R U . . .
C17 C 0.4207(9) 0.4841(6) 0.5644(9) 0.038(2) Uani 1 1 d . U . . .
H17 H 0.401146 0.451402 0.539517 0.046 Uiso 1 1 calc R U . . .
C18 C 0.4080(8) 0.5353(5) 0.5312(8) 0.035(2) Uani 1 1 d . U . . .
H18 H 0.378713 0.543412 0.477257 0.042 Uiso 1 1 calc R U . . .
C19 C 0.6714(9) 0.7029(5) 0.3954(9) 0.037(2) Uani 1 1 d . U . . .
C20 C 0.7229(9) 0.6629(6) 0.3713(9) 0.042(3) Uani 1 1 d . U . . .
H20 H 0.725585 0.630192 0.402611 0.050 Uiso 1 1 calc R U . . .
C21 C 0.7695(10) 0.6694(6) 0.3037(9) 0.047(3) Uani 1 1 d . U . . .
H21 H 0.805797 0.641805 0.291840 0.056 Uiso 1 1 calc R U . . .
C22 C 0.7661(10) 0.7151(6) 0.2515(9) 0.046(3) Uani 1 1 d . U . . .
C23 C 0.7128(9) 0.7543(6) 0.2727(9) 0.043(3) Uani 1 1 d . U . . .
H23 H 0.708524 0.786135 0.239306 0.051 Uiso 1 1 calc R U . . .
C24 C 0.6651(9) 0.7482(6) 0.3421(9) 0.039(2) Uani 1 1 d . U . . .
H24 H 0.627725 0.775308 0.353148 0.047 Uiso 1 1 calc R U . . .
C25 C 0.8129(11) 0.7211(7) 0.1735(10) 0.059(4) Uani 1 1 d . U . . .
H25A H 0.816424 0.686393 0.144636 0.089 Uiso 1 1 calc R U . . .
H25B H 0.866875 0.733955 0.192057 0.089 Uiso 1 1 calc R U . . .
H25C H 0.785932 0.746714 0.132828 0.089 Uiso 1 1 calc R U . . .
C26 C 0.5239(9) 0.6579(5) 0.3175(8) 0.034(2) Uani 1 1 d . U . . .
H26 H 0.564096 0.664267 0.279158 0.041 Uiso 1 1 calc R U . . .
C27 C 0.4499(9) 0.6405(5) 0.2935(8) 0.036(2) Uani 1 1 d . U . . .
H27 H 0.427667 0.632492 0.236295 0.043 Uiso 1 1 calc R U . . .
C28 C 0.4123(9) 0.6367(5) 0.3703(8) 0.033(2) Uani 1 1 d . U . . .
H28 H 0.359078 0.624600 0.374033 0.040 Uiso 1 1 calc R U . . .
C29 C 0.6083(9) 0.7890(5) 0.5261(8) 0.035(2) Uani 1 1 d . U . . .
H29 H 0.652883 0.802450 0.499061 0.042 Uiso 1 1 calc R U . . .
C30 C 0.5683(9) 0.8163(6) 0.5835(8) 0.038(2) Uani 1 1 d . U . . .
H30 H 0.577733 0.851765 0.603859 0.046 Uiso 1 1 calc R U . . .
C31 C 0.5096(9) 0.7805(5) 0.6063(9) 0.038(2) Uani 1 1 d . U . . .
H31 H 0.471719 0.787929 0.646933 0.046 Uiso 1 1 calc R U . . .
C34 C -0.0698(10) 0.6170(6) 0.4935(10) 0.050(3) Uani 1 1 d . U . . .
H34 H -0.124970 0.608691 0.482354 0.060 Uiso 1 1 calc R U . . .
C35 C -0.0187(9) 0.5967(6) 0.4384(9) 0.046(3) Uani 1 1 d . U . . .
H35 H -0.037706 0.572862 0.393396 0.056 Uiso 1 1 calc R U . . .
C36 C 0.0632(9) 0.6113(6) 0.4486(9) 0.040(2) Uani 1 1 d . U . . .
C37 C 0.0127(9) 0.7092(6) 0.7314(9) 0.041(2) Uani 1 1 d . U . . .
C38 C 0.0194(9) 0.7559(6) 0.7835(9) 0.041(2) Uani 1 1 d . U . . .
H38 H 0.054808 0.783551 0.769162 0.049 Uiso 1 1 calc R U . . .
C39 C -0.0240(9) 0.7623(7) 0.8542(10) 0.048(3) Uani 1 1 d . U . . .
H39 H -0.018018 0.794302 0.887015 0.058 Uiso 1 1 calc R U . . .
C40 C -0.0767(10) 0.7230(7) 0.8794(9) 0.048(3) Uani 1 1 d . U . . .
C41 C -0.0826(10) 0.6764(7) 0.8324(9) 0.049(3) Uani 1 1 d . U . . .
H41 H -0.117416 0.649037 0.849014 0.059 Uiso 1 1 calc R U . . .
C42 C -0.0379(9) 0.6682(6) 0.7595(9) 0.046(3) Uani 1 1 d . U . . .
H42 H -0.041742 0.635071 0.729348 0.055 Uiso 1 1 calc R U . . .
C43 C -0.1254(11) 0.7298(7) 0.9579(10) 0.060(4) Uani 1 1 d . U . . .
H43A H -0.174983 0.749158 0.940091 0.091 Uiso 1 1 calc R U . . .
H43B H -0.094024 0.750064 1.003287 0.091 Uiso 1 1 calc R U . . .
H43C H -0.138473 0.694632 0.980477 0.091 Uiso 1 1 calc R U . . .
C44 C 0.1735(9) 0.7891(6) 0.5187(9) 0.040(2) Uani 1 1 d . U . . .
H44 H 0.212112 0.796528 0.478899 0.048 Uiso 1 1 calc R U . . .
C45 C 0.1180(9) 0.8252(6) 0.5409(9) 0.043(2) Uani 1 1 d . U . . .
H45 H 0.111156 0.861237 0.522520 0.051 Uiso 1 1 calc R U . . .
C46 C 0.0729(9) 0.7958(6) 0.5983(9) 0.040(2) Uani 1 1 d . U . . .
H46 H 0.027145 0.808658 0.623927 0.048 Uiso 1 1 calc R U . . .
C47 C 0.2646(9) 0.6360(6) 0.7405(9) 0.039(2) Uani 1 1 d . U . . .
H47 H 0.316436 0.622612 0.732766 0.047 Uiso 1 1 calc R U . . .
C48 C 0.2327(9) 0.6381(6) 0.8190(9) 0.046(3) Uani 1 1 d . U . . .
H48 H 0.256420 0.627618 0.874542 0.055 Uiso 1 1 calc R U . . .
C49 C 0.1559(9) 0.6598(6) 0.7971(9) 0.046(3) Uani 1 1 d . U . . .
H49 H 0.117465 0.666541 0.837340 0.055 Uiso 1 1 calc R U . . .
C50 C 0.0912(10) 0.5529(7) 0.3022(10) 0.051(3) Uani 1 1 d . U . . .
C51 C 0.0253(10) 0.5706(8) 0.2497(10) 0.060(3) Uani 1 1 d . U . . .
H51 H 0.001592 0.604234 0.259850 0.071 Uiso 1 1 calc R U . . .
C52 C -0.0053(12) 0.5381(8) 0.1818(12) 0.072(3) Uani 1 1 d . U . . .
H52 H -0.053742 0.548466 0.149644 0.087 Uiso 1 1 calc R U . . .
C53 C 0.0320(13) 0.4904(9) 0.1583(12) 0.076(3) Uani 1 1 d . U . . .
C54 C 0.1029(12) 0.4785(8) 0.2028(11) 0.070(3) Uani 1 1 d . U . . .
H54 H 0.133228 0.448863 0.185717 0.084 Uiso 1 1 calc R U . . .
C55 C 0.1307(11) 0.5087(7) 0.2715(11) 0.061(3) Uani 1 1 d . U . . .
H55 H 0.180781 0.499205 0.300963 0.073 Uiso 1 1 calc R U . . .
C56 C -0.0077(15) 0.4540(9) 0.0863(13) 0.094(6) Uani 1 1 d . U . . .
H56A H -0.045936 0.474852 0.048359 0.141 Uiso 1 1 calc R U . . .
H56B H -0.035837 0.424800 0.112838 0.141 Uiso 1 1 calc R U . . .
H56C H 0.033462 0.439218 0.051929 0.141 Uiso 1 1 calc R U . . .
C57 C 0.1894(9) 0.6467(6) 0.2632(9) 0.047(3) Uani 1 1 d . U . . .
H57 H 0.170500 0.626345 0.213578 0.056 Uiso 1 1 calc R U . . .
C58 C 0.2310(9) 0.6931(6) 0.2624(9) 0.047(3) Uani 1 1 d . U . . .
H58 H 0.246458 0.710935 0.212247 0.056 Uiso 1 1 calc R U . . .
C59 C 0.2468(9) 0.7096(6) 0.3464(9) 0.042(2) Uani 1 1 d . U . . .
H59 H 0.274903 0.741244 0.364001 0.050 Uiso 1 1 calc R U . . .
C60 C 0.1716(10) 0.5013(6) 0.4728(10) 0.051(3) Uani 1 1 d . U . . .
H60 H 0.143291 0.475574 0.436802 0.061 Uiso 1 1 calc R U . . .
C61 C 0.2077(10) 0.4909(7) 0.5543(10) 0.052(3) Uani 1 1 d . U . . .
H61 H 0.211367 0.457722 0.584269 0.062 Uiso 1 1 calc R U . . .
C62 C 0.2379(9) 0.5403(6) 0.5829(10) 0.044(3) Uani 1 1 d . U . . .
H62 H 0.265761 0.546980 0.638102 0.053 Uiso 1 1 calc R U . . .
C63 C 0.3379(8) 0.6528(5) 0.5569(8) 0.032(2) Uani 1 1 d . U . . .
C64 C 0.3412(9) 0.7100(6) 0.5607(9) 0.032(2) Uani 1 1 d . U . . .
H64A H 0.356(8) 0.738(6) 0.522(9) 0.039 Uiso 1 1 d . U . . .
H64B H 0.343(8) 0.728(5) 0.612(9) 0.039 Uiso 1 1 d . U . . .
B1 B 0.5406(10) 0.5731(6) 0.7206(9) 0.0300(16) Uani 1 1 d . U . . .
B2 B 0.6060(10) 0.6887(6) 0.4630(9) 0.0322(17) Uani 1 1 d . U . . .
B3 B 0.0732(11) 0.6967(7) 0.6583(11) 0.0423(19) Uani 1 1 d . U . . .
B4 B 0.1285(11) 0.5867(7) 0.3850(11) 0.0424(19) Uani 1 1 d . U . . .
Mo1 Mo 0.45424(6) 0.65690(4) 0.57430(6) 0.0272(3) Uani 1 1 d . U . . .
Mo2 Mo 0.22262(7) 0.66387(4) 0.54077(7) 0.0310(3) Uani 1 1 d . U . . .
N2 N 0.4803(6) 0.5442(4) 0.6544(6) 0.0290(18) Uani 1 1 d . U . . .
N3 N 0.4425(7) 0.5713(4) 0.5852(6) 0.0324(19) Uani 1 1 d . U . . .
N4 N 0.4980(7) 0.6198(4) 0.7659(6) 0.0332(19) Uani 1 1 d . U . . .
N5 N 0.4628(7) 0.6587(4) 0.7186(6) 0.0324(19) Uani 1 1 d . U . . .
N6 N 0.5768(7) 0.7403(4) 0.5122(7) 0.0340(19) Uani 1 1 d . U . . .
N7 N 0.5140(7) 0.7341(4) 0.5625(7) 0.035(2) Uani 1 1 d . U . . .
N8 N 0.5331(6) 0.6654(4) 0.4069(6) 0.0282(17) Uani 1 1 d . U . . .
N9 N 0.4625(6) 0.6527(4) 0.4381(6) 0.0284(18) Uani 1 1 d . U . . .
N10 N 0.0894(7) 0.6409(5) 0.5184(7) 0.040(2) Uani 1 1 d . U . . .
N11 N 0.1047(7) 0.7472(5) 0.6107(7) 0.0386(19) Uani 1 1 d . U . . .
N12 N 0.1679(7) 0.7420(4) 0.5591(7) 0.037(2) Uani 1 1 d . U . . .
N13 N 0.1451(7) 0.6694(5) 0.7131(7) 0.041(2) Uani 1 1 d . U . . .
N14 N 0.2141(7) 0.6550(5) 0.6761(7) 0.038(2) Uani 1 1 d . U . . .
N15 N 0.1817(7) 0.5531(5) 0.4504(7) 0.042(2) Uani 1 1 d . U . . .
N16 N 0.2213(7) 0.5774(5) 0.5196(7) 0.041(2) Uani 1 1 d . U . . .
N17 N 0.1792(7) 0.6342(5) 0.3481(7) 0.041(2) Uani 1 1 d . U . . .
N18 N 0.2160(7) 0.6738(5) 0.4016(7) 0.039(2) Uani 1 1 d . U . . .
C32 C 0.0312(10) 0.6599(6) 0.5714(10) 0.047(2) Uani 1 1 d . U . . .
C33 C -0.0478(11) 0.6482(6) 0.5629(10) 0.052(3) Uani 1 1 d . U . . .
H33 H -0.084368 0.660703 0.601906 0.063 Uiso 1 1 calc R U . . .
N1_1 N 0.5840(6) 0.6282(4) 0.5958(6) 0.0287(18) Uani 1 1 d D U . . .
C1_1 C 0.6108(7) 0.6012(4) 0.6697(7) 0.0304(19) Uani 1 1 d D U . . .
C2_1 C 0.6908(6) 0.6001(5) 0.6972(7) 0.030(2) Uani 1 1 d D U . . .
H2_1 H 0.708682 0.581898 0.749373 0.036 Uiso 1 1 calc R U . . .
C3_1 C 0.7451(7) 0.6251(5) 0.6499(7) 0.029(2) Uani 1 1 d D U . . .
H3_1 H 0.801102 0.624525 0.666031 0.035 Uiso 1 1 calc R U . . .
C4_1 C 0.7106(6) 0.6520(4) 0.5746(6) 0.0210(18) Uani 1 1 d D U . . .
H4_1 H 0.745499 0.673062 0.543439 0.025 Uiso 1 1 calc R U . . .
C5_1 C 0.6356(7) 0.6504(5) 0.5444(7) 0.0290(18) Uani 1 1 d D 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
C6 C7 1.407(19) . ?
C6 C11 1.415(18) . ?
C6 B1 1.647(19) . ?
C7 C8 1.392(18) . ?
C7 H7 0.9500 . ?
C8 C9 1.40(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.40(2) . ?
C9 C12 1.548(19) . ?
C10 C11 1.372(18) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N4 1.348(15) . ?
C13 C14 1.372(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.402(18) . ?
C14 H14 0.9500 . ?
C15 N5 1.332(16) . ?
C15 H15 0.9500 . ?
C16 N2 1.361(16) . ?
C16 C17 1.376(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(19) . ?
C17 H17 0.9500 . ?
C18 N3 1.325(17) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(19) . ?
C19 C24 1.400(19) . ?
C19 B2 1.62(2) . ?
C20 C21 1.369(19) . ?
C20 H20 0.9500 . ?
C21 C22 1.398(19) . ?
C21 H21 0.9500 . ?
C22 C23 1.38(2) . ?
C22 C25 1.503(19) . ?
C23 C24 1.401(18) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.336(19) . ?
C26 N8 1.388(15) . ?
C26 H26 0.9500 . ?
C27 C28 1.394(18) . ?
C27 H27 0.9500 . ?
C28 N9 1.345(16) . ?
C28 H28 0.9500 . ?
C29 N6 1.339(16) . ?
C29 C30 1.345(18) . ?
C29 H29 0.9500 . ?
C30 C31 1.400(19) . ?
C30 H30 0.9500 . ?
C31 N7 1.350(16) . ?
C31 H31 0.9500 . ?
C34 C33 1.35(2) . ?
C34 C35 1.36(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.42(2) . ?
C35 H35 0.9500 . ?
C36 N10 1.349(17) . ?
C36 B4 1.65(2) . ?
C37 C38 1.419(19) . ?
C37 C42 1.43(2) . ?
C37 B3 1.61(2) . ?
C38 C39 1.373(19) . ?
C38 H38 0.9500 . ?
C39 C40 1.40(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.37(2) . ?
C40 C43 1.53(2) . ?
C41 C42 1.42(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 N12 1.342(17) . ?
C44 C45 1.363(19) . ?
C44 H44 0.9500 . ?
C45 C46 1.42(2) . ?
C45 H45 0.9500 . ?
C46 N11 1.337(17) . ?
C46 H46 0.9500 . ?
C47 N14 1.334(18) . ?
C47 C48 1.368(19) . ?
C47 H47 0.9500 . ?
C48 C49 1.41(2) . ?
C48 H48 0.9500 . ?
C49 N13 1.315(17) . ?
C49 H49 0.9500 . ?
C50 C51 1.38(2) . ?
C50 C55 1.39(2) . ?
C50 B4 1.61(2) . ?
C51 C52 1.39(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.41(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.35(3) . ?
C53 C56 1.54(2) . ?
C54 C55 1.35(2) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.36(2) . ?
C57 N17 1.372(18) . ?
C57 H57 0.9500 . ?
C58 C59 1.364(19) . ?
C58 H58 0.9500 . ?
C59 N18 1.369(18) . ?
C59 H59 0.9500 . ?
C60 N15 1.358(19) . ?
C60 C61 1.37(2) . ?
C60 H60 0.9500 . ?
C61 C62 1.39(2) . ?
C61 H61 0.9500 . ?
C62 N16 1.360(18) . ?
C62 H62 0.9500 . ?
C63 C64 1.435(18) . ?
C63 Mo2 1.947(14) . ?
C63 Mo1 1.950(14) . ?
C64 Mo2 2.297(15) . ?
C64 Mo1 2.311(14) . ?
C64 H64A 0.97(14) . ?
C64 H64B 0.91(14) . ?
B1 N2 1.550(18) . ?
B1 N4 1.567(18) . ?
B1 C1_1 1.632(18) . ?
B2 N8 1.549(19) . ?
B2 N6 1.599(18) . ?
B2 C5_1 1.623(19) . ?
B3 N13 1.57(2) . ?
B3 N11 1.58(2) . ?
B3 C32 1.72(2) . ?
B4 N15 1.54(2) . ?
B4 N17 1.60(2) . ?
Mo1 N9 2.121(9) . ?
Mo1 N3 2.160(11) . ?
Mo1 N7 2.194(11) . ?
Mo1 N5 2.220(10) . ?
Mo1 N1_1 2.288(11) . ?
Mo2 N14 2.119(11) . ?
Mo2 N18 2.156(11) . ?
Mo2 N16 2.190(12) . ?
Mo2 N12 2.191(11) . ?
Mo2 N10 2.304(13) . ?
N2 N3 1.373(14) . ?
N4 N5 1.325(15) . ?
N6 N7 1.372(15) . ?
N8 N9 1.355(14) . ?
N10 C32 1.411(18) . ?
N11 N12 1.388(15) . ?
N13 N14 1.384(16) . ?
N15 N16 1.351(16) . ?
N17 N18 1.399(16) . ?
C32 C33 1.35(2) . ?
C33 H33 0.9500 . ?
N1_1 C5_1 1.346(12) . ?
N1_1 C1_1 1.369(12) . ?
C1_1 C2_1 1.372(12) . ?
C2_1 C3_1 1.369(12) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.421(11) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.304(12) . ?
C4_1 H4_1 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
C7 C6 C11 114.5(12) . . ?
C7 C6 B1 122.7(11) . . ?
C11 C6 B1 122.5(12) . . ?
C8 C7 C6 123.1(13) . . ?
C8 C7 H7 118.4 . . ?
C6 C7 H7 118.4 . . ?
C7 C8 C9 120.0(14) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C10 118.3(13) . . ?
C8 C9 C12 119.7(14) . . ?
C10 C9 C12 122.0(13) . . ?
C11 C10 C9 120.6(13) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C6 123.3(14) . . ?
C10 C11 H11 118.3 . . ?
C6 C11 H11 118.3 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 C14 109.8(12) . . ?
N4 C13 H13 125.1 . . ?
C14 C13 H13 125.1 . . ?
C13 C14 C15 103.7(12) . . ?
C13 C14 H14 128.2 . . ?
C15 C14 H14 128.2 . . ?
N5 C15 C14 109.2(13) . . ?
N5 C15 H15 125.4 . . ?
C14 C15 H15 125.4 . . ?
N2 C16 C17 108.8(12) . . ?
N2 C16 H16 125.6 . . ?
C17 C16 H16 125.6 . . ?
C16 C17 C18 105.0(13) . . ?
C16 C17 H17 127.5 . . ?
C18 C17 H17 127.5 . . ?
N3 C18 C17 110.6(12) . . ?
N3 C18 H18 124.7 . . ?
C17 C18 H18 124.7 . . ?
C20 C19 C24 116.2(12) . . ?
C20 C19 B2 119.0(12) . . ?
C24 C19 B2 122.4(13) . . ?
C21 C20 C19 121.8(14) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C22 122.7(14) . . ?
C20 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C23 C22 C21 116.0(13) . . ?
C23 C22 C25 120.9(14) . . ?
C21 C22 C25 123.0(14) . . ?
C22 C23 C24 121.9(13) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C23 C24 C19 121.2(14) . . ?
C23 C24 H24 119.4 . . ?
C19 C24 H24 119.4 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 N8 109.7(12) . . ?
C27 C26 H26 125.1 . . ?
N8 C26 H26 125.1 . . ?
C26 C27 C28 105.5(12) . . ?
C26 C27 H27 127.3 . . ?
C28 C27 H27 127.3 . . ?
N9 C28 C27 110.0(13) . . ?
N9 C28 H28 125.0 . . ?
C27 C28 H28 125.0 . . ?
N6 C29 C30 110.8(13) . . ?
N6 C29 H29 124.6 . . ?
C30 C29 H29 124.6 . . ?
C29 C30 C31 104.1(12) . . ?
C29 C30 H30 128.0 . . ?
C31 C30 H30 128.0 . . ?
N7 C31 C30 110.8(12) . . ?
N7 C31 H31 124.6 . . ?
C30 C31 H31 124.6 . . ?
C33 C34 C35 124.8(17) . . ?
C33 C34 H34 117.6 . . ?
C35 C34 H34 117.6 . . ?
C34 C35 C36 119.6(14) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
N10 C36 C35 118.3(13) . . ?
N10 C36 B4 119.6(13) . . ?
C35 C36 B4 121.7(13) . . ?
C38 C37 C42 116.2(13) . . ?
C38 C37 B3 122.3(14) . . ?
C42 C37 B3 120.1(13) . . ?
C39 C38 C37 121.6(15) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C38 C39 C40 122.2(15) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
C41 C40 C39 117.9(14) . . ?
C41 C40 C43 119.7(15) . . ?
C39 C40 C43 122.5(15) . . ?
C40 C41 C42 121.5(15) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
C41 C42 C37 120.5(14) . . ?
C41 C42 H42 119.8 . . ?
C37 C42 H42 119.8 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N12 C44 C45 112.8(14) . . ?
N12 C44 H44 123.6 . . ?
C45 C44 H44 123.6 . . ?
C44 C45 C46 103.1(13) . . ?
C44 C45 H45 128.5 . . ?
C46 C45 H45 128.5 . . ?
N11 C46 C45 109.5(13) . . ?
N11 C46 H46 125.3 . . ?
C45 C46 H46 125.3 . . ?
N14 C47 C48 111.9(14) . . ?
N14 C47 H47 124.0 . . ?
C48 C47 H47 124.0 . . ?
C47 C48 C49 102.9(13) . . ?
C47 C48 H48 128.6 . . ?
C49 C48 H48 128.6 . . ?
N13 C49 C48 110.5(13) . . ?
N13 C49 H49 124.8 . . ?
C48 C49 H49 124.8 . . ?
C51 C50 C55 115.7(15) . . ?
C51 C50 B4 121.9(15) . . ?
C55 C50 B4 121.5(15) . . ?
C50 C51 C52 118.4(18) . . ?
C50 C51 H51 120.8 . . ?
C52 C51 H51 120.8 . . ?
C51 C52 C53 123.2(19) . . ?
C51 C52 H52 118.4 . . ?
C53 C52 H52 118.4 . . ?
C54 C53 C52 116.5(18) . . ?
C54 C53 C56 122.6(19) . . ?
C52 C53 C56 120.8(19) . . ?
C53 C54 C55 120.0(19) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C50 124.8(18) . . ?
C54 C55 H55 117.6 . . ?
C50 C55 H55 117.6 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 N17 108.2(13) . . ?
C58 C57 H57 125.9 . . ?
N17 C57 H57 125.9 . . ?
C57 C58 C59 107.9(14) . . ?
C57 C58 H58 126.0 . . ?
C59 C58 H58 126.0 . . ?
C58 C59 N18 109.9(14) . . ?
C58 C59 H59 125.0 . . ?
N18 C59 H59 125.0 . . ?
N15 C60 C61 111.1(14) . . ?
N15 C60 H60 124.4 . . ?
C61 C60 H60 124.4 . . ?
C60 C61 C62 103.9(15) . . ?
C60 C61 H61 128.1 . . ?
C62 C61 H61 128.1 . . ?
N16 C62 C61 109.5(13) . . ?
N16 C62 H62 125.2 . . ?
C61 C62 H62 125.2 . . ?
C64 C63 Mo2 84.1(8) . . ?
C64 C63 Mo1 84.7(9) . . ?
Mo2 C63 Mo1 168.8(8) . . ?
C63 C64 Mo2 57.5(7) . . ?
C63 C64 Mo1 57.1(7) . . ?
Mo2 C64 Mo1 114.6(6) . . ?
C63 C64 H64A 135(8) . . ?
Mo2 C64 H64A 123(8) . . ?
Mo1 C64 H64A 103(8) . . ?
C63 C64 H64B 121(9) . . ?
Mo2 C64 H64B 109(8) . . ?
Mo1 C64 H64B 103(8) . . ?
H64A C64 H64B 102(10) . . ?
N2 B1 N4 110.3(11) . . ?
N2 B1 C1_1 109.9(10) . . ?
N4 B1 C1_1 105.7(10) . . ?
N2 B1 C6 103.4(11) . . ?
N4 B1 C6 112.9(10) . . ?
C1_1 B1 C6 114.7(11) . . ?
N8 B2 N6 108.1(11) . . ?
N8 B2 C19 105.7(11) . . ?
N6 B2 C19 112.5(11) . . ?
N8 B2 C5_1 112.4(11) . . ?
N6 B2 C5_1 101.3(10) . . ?
C19 B2 C5_1 116.8(12) . . ?
N13 B3 N11 109.1(13) . . ?
N13 B3 C37 102.1(12) . . ?
N11 B3 C37 115.3(13) . . ?
N13 B3 C32 115.4(12) . . ?
N11 B3 C32 101.3(11) . . ?
C37 B3 C32 114.1(13) . . ?
N15 B4 N17 110.2(13) . . ?
N15 B4 C50 113.2(13) . . ?
N17 B4 C50 106.9(12) . . ?
N15 B4 C36 101.0(11) . . ?
N17 B4 C36 109.7(12) . . ?
C50 B4 C36 115.7(13) . . ?
C63 Mo1 N9 90.8(5) . . ?
C63 Mo1 N3 82.0(5) . . ?
N9 Mo1 N3 92.4(4) . . ?
C63 Mo1 N7 119.6(5) . . ?
N9 Mo1 N7 83.8(4) . . ?
N3 Mo1 N7 157.9(4) . . ?
C63 Mo1 N5 96.6(5) . . ?
N9 Mo1 N5 172.4(4) . . ?
N3 Mo1 N5 86.6(4) . . ?
N7 Mo1 N5 94.3(4) . . ?
C63 Mo1 N1_1 158.7(5) . . ?
N9 Mo1 N1_1 89.0(4) . . ?
N3 Mo1 N1_1 76.7(4) . . ?
N7 Mo1 N1_1 81.5(4) . . ?
N5 Mo1 N1_1 83.4(4) . . ?
C63 Mo1 C64 38.2(5) . . ?
N9 Mo1 C64 93.7(5) . . ?
N3 Mo1 C64 119.9(5) . . ?
N7 Mo1 C64 82.1(5) . . ?
N5 Mo1 C64 93.4(4) . . ?
N1_1 Mo1 C64 163.0(4) . . ?
C63 Mo2 N14 90.7(5) . . ?
C63 Mo2 N18 96.1(5) . . ?
N14 Mo2 N18 173.2(5) . . ?
C63 Mo2 N16 82.8(5) . . ?
N14 Mo2 N16 92.5(4) . . ?
N18 Mo2 N16 88.0(4) . . ?
C63 Mo2 N12 122.2(5) . . ?
N14 Mo2 N12 84.3(4) . . ?
N18 Mo2 N12 92.4(4) . . ?
N16 Mo2 N12 154.7(4) . . ?
C63 Mo2 C64 38.4(5) . . ?
N14 Mo2 C64 93.1(5) . . ?
N18 Mo2 C64 92.4(5) . . ?
N16 Mo2 C64 121.0(5) . . ?
N12 Mo2 C64 84.3(5) . . ?
C63 Mo2 N10 157.3(5) . . ?
N14 Mo2 N10 88.4(4) . . ?
N18 Mo2 N10 85.2(4) . . ?
N16 Mo2 N10 74.6(4) . . ?
N12 Mo2 N10 80.2(4) . . ?
C64 Mo2 N10 164.2(5) . . ?
C16 N2 N3 108.2(10) . . ?
C16 N2 B1 129.7(11) . . ?
N3 N2 B1 120.7(10) . . ?
C18 N3 N2 107.4(11) . . ?
C18 N3 Mo1 131.6(9) . . ?
N2 N3 Mo1 120.8(8) . . ?
N5 N4 C13 108.3(11) . . ?
N5 N4 B1 120.1(10) . . ?
C13 N4 B1 130.9(11) . . ?
N4 N5 C15 109.0(10) . . ?
N4 N5 Mo1 121.6(8) . . ?
C15 N5 Mo1 129.3(9) . . ?
C29 N6 N7 109.0(10) . . ?
C29 N6 B2 132.8(12) . . ?
N7 N6 B2 117.4(10) . . ?
C31 N7 N6 105.4(11) . . ?
C31 N7 Mo1 132.2(9) . . ?
N6 N7 Mo1 121.8(8) . . ?
N9 N8 C26 107.4(10) . . ?
N9 N8 B2 124.2(10) . . ?
C26 N8 B2 128.2(11) . . ?
C28 N9 N8 107.4(10) . . ?
C28 N9 Mo1 134.1(9) . . ?
N8 N9 Mo1 118.5(8) . . ?
C36 N10 C32 117.1(13) . . ?
C36 N10 Mo2 119.9(9) . . ?
C32 N10 Mo2 122.8(9) . . ?
C46 N11 N12 108.5(11) . . ?
C46 N11 B3 130.6(13) . . ?
N12 N11 B3 119.9(11) . . ?
C44 N12 N11 106.0(11) . . ?
C44 N12 Mo2 132.6(9) . . ?
N11 N12 Mo2 120.5(8) . . ?
C49 N13 N14 108.1(12) . . ?
C49 N13 B3 130.1(12) . . ?
N14 N13 B3 121.6(11) . . ?
C47 N14 N13 106.5(11) . . ?
C47 N14 Mo2 132.7(9) . . ?
N13 N14 Mo2 120.8(9) . . ?
N16 N15 C60 107.0(12) . . ?
N16 N15 B4 119.2(12) . . ?
C60 N15 B4 127.8(13) . . ?
N15 N16 C62 108.4(12) . . ?
N15 N16 Mo2 124.1(9) . . ?
C62 N16 Mo2 124.8(9) . . ?
C57 N17 N18 108.4(12) . . ?
C57 N17 B4 128.8(12) . . ?
N18 N17 B4 122.6(11) . . ?
C59 N18 N17 105.6(11) . . ?
C59 N18 Mo2 135.0(10) . . ?
N17 N18 Mo2 119.2(9) . . ?
C33 C32 N10 126.3(14) . . ?
C33 C32 B3 121.4(13) . . ?
N10 C32 B3 112.0(13) . . ?
C34 C33 C32 113.5(15) . . ?
C34 C33 H33 123.2 . . ?
C32 C33 H33 123.2 . . ?
C5_1 N1_1 C1_1 121.0(11) . . ?
C5_1 N1_1 Mo1 116.0(7) . . ?
C1_1 N1_1 Mo1 120.9(7) . . ?
N1_1 C1_1 C2_1 120.5(10) . . ?
N1_1 C1_1 B1 114.6(10) . . ?
C2_1 C1_1 B1 124.9(10) . . ?
C3_1 C2_1 C1_1 120.4(10) . . ?
C3_1 C2_1 H2_1 119.8 . . ?
C1_1 C2_1 H2_1 119.8 . . ?
C2_1 C3_1 C4_1 114.3(10) . . ?
C2_1 C3_1 H3_1 122.9 . . ?
C4_1 C3_1 H3_1 122.9 . . ?
C5_1 C4_1 C3_1 126.0(10) . . ?
C5_1 C4_1 H4_1 117.0 . . ?
C3_1 C4_1 H4_1 117.0 . . ?
C4_1 C5_1 N1_1 116.9(10) . . ?
C4_1 C5_1 B2 118.6(10) . . ?
N1_1 C5_1 B2 122.1(11) . . ?

_refine_diff_density_max         3.609
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.192



####################################################################### 
# 
# 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_cu_20250109moch3_0m_4_a
_database_code_depnum_ccdc_archive 'CCDC 2552064'
loop_
_audit_author_name
_audit_author_address
'Wen Zhou'
;University of Calgary
Canada
;
_audit_update_record             
;
2026-06-16 deposited with the CCDC.	2026-06-19 downloaded from the CCDC.
;
_audit_creation_date             2026-06-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2026.05.24 svn.rec792b02 for OlexSys, GUI svn.r7575)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C16 H15 B Mo0.5 N4.5), 2(C4 H8 O)'
_chemical_formula_sum            'C40 H46 B2 Mo N9 O2'
_chemical_formula_weight         802.42
_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 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   11.9782(5)
_cell_length_b                   20.3399(7)
_cell_length_c                   16.8895(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.234(3)
_cell_angle_gamma                90
_cell_volume                     3860.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2952
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      72.30
_cell_measurement_theta_min      3.93
_shelx_estimated_absorpt_T_max   0.920
_shelx_estimated_absorpt_T_min   0.816
_exptl_absorpt_coefficient_mu    3.157
_exptl_absorpt_correction_T_max  0.753578
_exptl_absorpt_correction_T_min  0.533164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1098 before and 0.0879 after correction.
 
For component 2:
 wR2(int) was 0.1091 before and 0.0866 after correction.
 The Ratio of minimum to maximum transmission is 0.71.

Final HKLF 4 output contains 35791 reflections, Rint = 0.1811
 (4861 with I > 3sig(I), Rint = 0.0856)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1668
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -1.00 1.00 0.0170
0.00 1.00 0.00 0.0240
0.00 -1.00 0.00 0.0240
1.00 0.00 1.00 0.0170
-1.00 0.00 -1.00 0.0080
-1.00 1.00 0.00 0.0130
1.00 -1.00 0.00 0.0220
-1.00 1.00 1.00 0.0170
1.00 -1.00 -1.00 0.0220
0.00 -1.00 1.00 0.0070
0.00 1.00 -1.00 0.0150

_exptl_crystal_size_max          0.067
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.027
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_unetI/netI     0.1822
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            7784
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.638
_diffrn_reflns_theta_min         2.788
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           0.64
_diffrn_source_power             0.0285824
_diffrn_source_voltage           44.66
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4011
_reflns_number_total             7784
_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 Bruker-AXS'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.212
_refine_diff_density_min         -1.276
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         7784
_refine_ls_number_restraints     436
_refine_ls_R_factor_all          0.2073
_refine_ls_R_factor_gt           0.1314
_refine_ls_restrained_S_all      1.054
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3203
_refine_ls_wR_factor_ref         0.3655
_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. Restrained distances
 O5-C58 = C61-O5 = O3-C55 = C62-O3 = O2-C48 = C49-O2 = O4-C41 = O4-C36
 1.45 with sigma of 0.01
 C36-C40 = C40-C38 = C58-C59 = C59-C60 = C60-C61 = C41-C38 = C62-C56 = C56-C57
 = C57-C55 = C48-C45 = C45-C46 = C46-C49
 1.54 with sigma of 0.01
 C58-C60 = O5-C60 = C41-C40 = C45-O2 = C48-C49 = C45-C49 = C61-C58 = O2-C46
 2.2 with sigma of 0.02
 Mo1-C59
 6.902 with sigma of 0.01
 Mo2-C59
 14.308 with sigma of 0.01
 Mo1-C57
 12.053 with sigma of 0.01
 Mo2-C57
 6.013 with sigma of 0.01
 Mo1-C55
 12.943 with sigma of 0.01
 Mo2-C55
 6.873 with sigma of 0.01
 Mo1-O4
 8.256 with sigma of 0.01
 Mo2-O4
 12.123 with sigma of 0.01
 Mo1-C36
 8.381 with sigma of 0.01
 Mo2-C36
 12.973 with sigma of 0.01
 Mo1-C40
 6.924 with sigma of 0.01
 Mo2-C40
 12.819 with sigma of 0.01
 Mo1-C38
 5.781 with sigma of 0.01
 Mo2-C38
 12.138 with sigma of 0.01
 Mo1-C41
 6.871 with sigma of 0.01
 Mo2-C41
 11.634 with sigma of 0.01
 C45-Mo2
 5.675 with sigma of 0.01
 Mo1-C45
 12.85 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O4 \\sim C36 \\sim C40 \\sim C38 \\sim C41 \\sim O5 \\sim C58 \\sim C59 \\sim
C60 \\sim C61 \\sim O1 \\sim C51 \\sim C50 \\sim C53 \\sim C54 \\sim O2 \\sim
O3 \\sim C45 \\sim C46 \\sim C48 \\sim C49 \\sim C55 \\sim C56 \\sim C57 \\sim
C62 \\sim C55 \\sim O4: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(O4) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(C58) \\sim Ueq,
Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(O1)
\\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C53) \\sim Ueq,
Uanis(C54) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C45)
\\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq,
Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C62)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(O3)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(C57)=
 Sof(H57A)=Sof(H57B)=Sof(C62)=Sof(H62A)=Sof(H62B)=0.5*(1-FVAR(2))
 Sof(O2)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C48)=
 Sof(H48A)=Sof(H48B)=Sof(C49)=Sof(H49A)=Sof(H49B)=0.5*FVAR(2)
 Fixed Sof: O5(0.25) C58(0.25) H58A(0.25) H58B(0.25) C59(0.25) H59A(0.25)
 H59B(0.25) C60(0.25) H60A(0.25) H60B(0.25) C61(0.25) H61A(0.25) H61B(0.25)
 O4(0.25) C36(0.25) H36A(0.25) H36B(0.25) C38(0.25) H38A(0.25) H38B(0.25)
 C40(0.25) H40A(0.25) H40B(0.25) C41(0.25) H41A(0.25) H41B(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C62(H62A,H62B), C58(H58A,
 H58B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B), C45(H45A,H45B),
 C46(H46A,H46B), C48(H48A,H48B), C49(H49A,H49B), C36(H36A,H36B), C38(H38A,H38B),
  C40(H40A,H40B), C41(H41A,H41B), C50(H50A,H50B), C51(H51A,H51B), C53(H53A,
 H53B), C54(H54A,H54B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C29(H29), C30(H30), C32(H32), C33(H33), C3(H3),
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13)
5.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C34(H34A,H34B,H34C)
5.d :
 C27(H27), C10(H10)
;
_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
Mo1 Mo 0.52533(13) 0.250000 0.53506(9) 0.0457(4) Uani 1 2 d DS T P . .
Mo2 Mo 0.45722(11) 0.750000 0.01214(9) 0.0397(4) Uani 1 2 d DS T P . .
O1 O 0.0689(17) 0.4418(11) 0.6610(14) 0.137(5) Uani 1 1 d . U . . .
N1 N 0.4404(10) 0.250000 0.3878(8) 0.037(3) Uani 1 2 d S T P . .
N5 N 0.3765(9) 0.3720(5) 0.4635(6) 0.041(2) Uani 1 1 d . . . . .
N6 N 0.6437(11) 0.750000 -0.0010(8) 0.038(3) Uani 1 2 d S T P . .
N7 N 0.4234(8) 0.6707(5) -0.0796(6) 0.041(2) Uani 1 1 d . . . . .
N8 N 0.5028(8) 0.6210(5) -0.0751(6) 0.040(2) Uani 1 1 d . . . . .
N9 N 0.5345(8) 0.6739(5) 0.1010(6) 0.039(2) Uani 1 1 d . . . . .
N10 N 0.6035(8) 0.6262(5) 0.0848(6) 0.038(2) Uani 1 1 d . . . . .
C1 C 0.4400(9) 0.3075(6) 0.3481(7) 0.044(3) Uani 1 1 d . . . . .
N2 N 0.6305(9) 0.3304(5) 0.5146(7) 0.048(2) Uani 1 1 d . . . . .
N3 N 0.5830(9) 0.3799(5) 0.4574(6) 0.039(2) Uani 1 1 d . . . . .
N4 N 0.3997(8) 0.3267(5) 0.5252(6) 0.040(2) Uani 1 1 d . . . . .
C2 C 0.4496(12) 0.3095(7) 0.2686(8) 0.050(3) Uani 1 1 d . . . . .
H2 H 0.450199 0.350336 0.241546 0.060 Uiso 1 1 calc R U . . .
C14 C 0.2901(11) 0.5537(6) 0.2449(9) 0.047(3) Uani 1 1 d . . . . .
C15 C 0.3813(11) 0.5605(7) 0.3243(8) 0.051(3) Uani 1 1 d . . . . .
H15 H 0.406488 0.603107 0.346121 0.061 Uiso 1 1 calc R U . . .
C16 C 0.4354(12) 0.5045(6) 0.3718(8) 0.051(3) Uani 1 1 d . . . . .
H16 H 0.497971 0.510540 0.424235 0.061 Uiso 1 1 calc R U . . .
C17 C 0.2324(13) 0.6136(8) 0.1965(10) 0.062(4) Uani 1 1 d . . . . .
H17A H 0.200940 0.641032 0.231725 0.093 Uiso 1 1 calc R U . . .
H17B H 0.167169 0.600382 0.145489 0.093 Uiso 1 1 calc R U . . .
H17C H 0.291282 0.638744 0.180697 0.093 Uiso 1 1 calc R U . . .
C18 C 0.6899(9) 0.6911(5) -0.0178(7) 0.036(2) Uani 1 1 d . . . . .
C19 C 0.7715(10) 0.6910(6) -0.0584(8) 0.045(3) Uani 1 1 d . . . . .
H19 H 0.797045 0.650448 -0.074350 0.054 Uiso 1 1 calc R U . . .
C20 C 0.8173(17) 0.750000 -0.0765(14) 0.053(4) Uani 1 2 d S T P . .
H20 H 0.878209 0.750000 -0.100506 0.063 Uiso 1 2 calc R U P . .
C21 C 0.3287(11) 0.6588(7) -0.1492(8) 0.049(3) Uani 1 1 d . . . . .
H21 H 0.257008 0.683617 -0.166423 0.058 Uiso 1 1 calc R U . . .
C22 C 0.3514(11) 0.6039(7) -0.1931(8) 0.051(3) Uani 1 1 d . . . . .
H22 H 0.302499 0.586282 -0.245685 0.061 Uiso 1 1 calc R U . . .
C23 C 0.4617(11) 0.5822(6) -0.1411(7) 0.042(2) Uani 1 1 d . . . . .
H23 H 0.501927 0.544776 -0.151522 0.050 Uiso 1 1 calc R U . . .
C24 C 0.5274(13) 0.6591(7) 0.1774(8) 0.052(3) Uani 1 1 d . . . . .
H24 H 0.484859 0.684116 0.205108 0.063 Uiso 1 1 calc R U . . .
C25 C 0.5909(12) 0.6023(7) 0.2093(8) 0.050(3) Uani 1 1 d . . . . .
H25 H 0.598600 0.580637 0.260706 0.061 Uiso 1 1 calc R U . . .
C26 C 0.6395(11) 0.5846(6) 0.1513(8) 0.045(3) Uani 1 1 d . . . . .
H26 H 0.691278 0.548195 0.156372 0.054 Uiso 1 1 calc R U . . .
C27 C 0.3082(19) 0.750000 0.0263(13) 0.057(5) Uani 1 2 d S T P . .
H27 H 0.232883 0.750000 0.033382 0.069 Uiso 1 2 calc R U P . .
C28 C 0.7076(10) 0.5587(6) 0.0040(7) 0.041(2) Uani 1 1 d . . . . .
C29 C 0.8326(10) 0.5619(7) 0.0419(8) 0.045(3) Uani 1 1 d . . . . .
H29 H 0.870086 0.603467 0.056774 0.054 Uiso 1 1 calc R U . . .
C30 C 0.9010(11) 0.5058(7) 0.0577(8) 0.050(3) Uani 1 1 d . . . . .
H30 H 0.984808 0.509801 0.083780 0.060 Uiso 1 1 calc R U . . .
C31 C 0.8518(11) 0.4434(6) 0.0367(8) 0.045(3) Uani 1 1 d . . . . .
C32 C 0.7330(11) 0.4392(6) 0.0023(8) 0.042(2) Uani 1 1 d . . . . .
H32 H 0.697502 0.397031 -0.011784 0.051 Uiso 1 1 calc R U . . .
C33 C 0.6593(9) 0.4949(6) -0.0137(7) 0.039(2) Uani 1 1 d . . . . .
H33 H 0.575450 0.489563 -0.036874 0.047 Uiso 1 1 calc R U . . .
C34 C 0.9322(12) 0.3825(7) 0.0568(10) 0.060(4) Uani 1 1 d . . . . .
H34A H 0.970291 0.377808 0.014291 0.091 Uiso 1 1 calc R U . . .
H34B H 0.884208 0.343396 0.056258 0.091 Uiso 1 1 calc R U . . .
H34C H 0.993343 0.387512 0.112716 0.091 Uiso 1 1 calc R U . . .
O3 O 0.9941(19) 0.755(3) 0.2240(11) 0.076(5) Uani 0.412(11) 1 d D U P A -2
C55 C 1.0161(11) 0.7514(10) 0.3147(11) 0.078(5) Uani 0.412(11) 1 d D U P A -2
H55A H 1.059757 0.790896 0.343650 0.094 Uiso 0.412(11) 1 calc R U P A -2
H55B H 1.064178 0.712023 0.339111 0.094 Uiso 0.412(11) 1 calc R U P A -2
C56 C 0.820(3) 0.761(2) 0.2320(11) 0.079(5) Uani 0.412(11) 1 d D U P A -2
H56A H 0.736404 0.747091 0.217678 0.095 Uiso 0.412(11) 1 calc R U P A -2
H56B H 0.823515 0.807736 0.217132 0.095 Uiso 0.412(11) 1 calc R U P A -2
C57 C 0.8938(12) 0.7474(9) 0.3251(10) 0.080(5) Uani 0.412(11) 1 d D U P A -2
H57A H 0.882841 0.781649 0.363343 0.096 Uiso 0.412(11) 1 calc R U P A -2
H57B H 0.877792 0.703372 0.343883 0.096 Uiso 0.412(11) 1 calc R U P A -2
C62 C 0.888(3) 0.7167(19) 0.190(3) 0.079(5) Uani 0.412(11) 1 d D U P A -2
H62A H 0.896690 0.670851 0.210426 0.095 Uiso 0.412(11) 1 calc R U P A -2
H62B H 0.853796 0.717791 0.127190 0.095 Uiso 0.412(11) 1 calc R U P A -2
O5 O 0.080(3) 0.255(3) 0.2605(19) 0.068(7) Uani 0.25 1 d D U P B -2
C58 C 0.081(3) 0.186(2) 0.280(4) 0.081(8) Uani 0.25 1 d D U P B -2
H58A H 0.134062 0.174742 0.338034 0.097 Uiso 0.25 1 calc R U P B -2
H58B H 0.095741 0.156934 0.238051 0.097 Uiso 0.25 1 calc R U P B -2
C59 C -0.0512(19) 0.1895(17) 0.272(2) 0.084(8) Uani 0.25 1 d D U P B -2
H59A H -0.103331 0.203760 0.214832 0.101 Uiso 0.25 1 calc R U P B -2
H59B H -0.081095 0.148032 0.287635 0.101 Uiso 0.25 1 calc R U P B -2
C60 C -0.031(4) 0.244(3) 0.338(3) 0.083(8) Uani 0.25 1 d D U P B -2
H60A H -0.022249 0.223997 0.393995 0.100 Uiso 0.25 1 calc R U P B -2
H60B H -0.099805 0.274163 0.322509 0.100 Uiso 0.25 1 calc R U P B -2
C61 C 0.083(4) 0.280(2) 0.342(3) 0.078(8) Uani 0.25 1 d D U P B -2
H61A H 0.075216 0.328457 0.343277 0.094 Uiso 0.25 1 calc R U P B -2
H61B H 0.154097 0.265243 0.389392 0.094 Uiso 0.25 1 calc R U P B -2
O2 O 0.971(8) 0.744(6) 0.379(4) 0.078(5) Uani 0.088(11) 1 d D U P A -1
C45 C 0.932(2) 0.742(3) 0.242(4) 0.077(5) Uani 0.088(11) 1 d D U P A -1
H45A H 0.977817 0.730865 0.205401 0.092 Uiso 0.088(11) 1 calc R U P A -1
H45B H 0.864590 0.770715 0.209818 0.092 Uiso 0.088(11) 1 calc R U P A -1
C46 C 0.885(10) 0.679(4) 0.270(5) 0.079(5) Uani 0.088(11) 1 d D U P A -1
H46A H 0.806939 0.685440 0.277520 0.094 Uiso 0.088(11) 1 calc R U P A -1
H46B H 0.882534 0.641094 0.233475 0.094 Uiso 0.088(11) 1 calc R U P A -1
C48 C 1.013(8) 0.780(4) 0.320(6) 0.077(5) Uani 0.088(11) 1 d D U P A -1
H48A H 1.098526 0.773167 0.330824 0.092 Uiso 0.088(11) 1 calc R U P A -1
H48B H 0.994312 0.827473 0.318419 0.092 Uiso 0.088(11) 1 calc R U P A -1
C49 C 0.990(11) 0.678(5) 0.354(5) 0.078(5) Uani 0.088(11) 1 d D U P A -1
H49A H 0.981345 0.643927 0.393535 0.094 Uiso 0.088(11) 1 calc R U P A -1
H49B H 1.067982 0.672791 0.346112 0.094 Uiso 0.088(11) 1 calc R U P A -1
O4 O 1.0056(12) 0.2496(8) 0.2839(10) 0.038(4) Uani 0.25 1 d D U P C -1
C36 C 1.1035(13) 0.2466(10) 0.3642(12) 0.059(5) Uani 0.25 1 d D U P C -1
H36A H 1.160664 0.283046 0.370688 0.071 Uiso 0.25 1 calc R U P C -1
H36B H 1.145995 0.203980 0.372154 0.071 Uiso 0.25 1 calc R U P C -1
C38 C 0.8955(14) 0.2528(9) 0.3896(13) 0.066(6) Uani 0.25 1 d D U P C -1
H38A H 0.859042 0.292432 0.404506 0.079 Uiso 0.25 1 calc R U P C -1
H38B H 0.861478 0.212385 0.404830 0.079 Uiso 0.25 1 calc R U P C -1
C40 C 1.0314(13) 0.2541(10) 0.4237(13) 0.067(6) Uani 0.25 1 d D U P C -1
H40A H 1.057821 0.218703 0.466485 0.081 Uiso 0.25 1 calc R U P C -1
H40B H 1.055630 0.296216 0.454136 0.081 Uiso 0.25 1 calc R U P C -1
C41 C 0.8925(15) 0.2530(8) 0.2983(12) 0.060(5) Uani 0.25 1 d D U P C -1
H41A H 0.843353 0.215254 0.268860 0.072 Uiso 0.25 1 calc R U P C -1
H41B H 0.851069 0.293468 0.270874 0.072 Uiso 0.25 1 calc R U P C -1
C50 C 0.017(2) 0.5438(13) 0.7096(18) 0.115(5) Uani 1 1 d . U . . .
H50A H -0.055435 0.568555 0.705694 0.138 Uiso 1 1 calc R U . . .
H50B H 0.083389 0.558907 0.760142 0.138 Uiso 1 1 calc R U . . .
C51 C -0.003(2) 0.4673(14) 0.7142(18) 0.119(5) Uani 1 1 d . U . . .
H51A H 0.028758 0.450742 0.772943 0.142 Uiso 1 1 calc R U . . .
H51B H -0.088416 0.455552 0.688936 0.142 Uiso 1 1 calc R U . . .
C53 C 0.047(2) 0.5533(14) 0.6340(18) 0.122(5) Uani 1 1 d . U . . .
H53A H -0.025614 0.560923 0.584423 0.146 Uiso 1 1 calc R U . . .
H53B H 0.101166 0.591324 0.640636 0.146 Uiso 1 1 calc R U . . .
C54 C 0.103(3) 0.4948(15) 0.6247(19) 0.127(5) Uani 1 1 d . U . . .
H54A H 0.084741 0.485977 0.563820 0.152 Uiso 1 1 calc R U . . .
H54B H 0.190603 0.500455 0.650686 0.152 Uiso 1 1 calc R U . . .
B1 B 0.4468(12) 0.3753(7) 0.4015(8) 0.042(3) Uani 1 1 d . . . . .
B2 B 0.6287(11) 0.6232(6) -0.0007(8) 0.038(3) Uani 1 1 d . . . . .
C3 C 0.4585(18) 0.250000 0.2288(10) 0.050(4) Uani 1 2 d S T P . .
H3 H 0.470200 0.250000 0.175995 0.060 Uiso 1 2 calc R U P . .
C4 C 0.7476(12) 0.3403(7) 0.5439(9) 0.057(3) Uani 1 1 d . . . . .
H4 H 0.803820 0.312776 0.583422 0.069 Uiso 1 1 calc R U . . .
C5 C 0.7765(11) 0.3980(8) 0.5077(10) 0.062(4) Uani 1 1 d . . . . .
H5 H 0.852999 0.417081 0.520051 0.074 Uiso 1 1 calc R U . . .
C6 C 0.6698(12) 0.4207(7) 0.4506(8) 0.050(3) Uani 1 1 d . . . . .
H6 H 0.659199 0.457443 0.413991 0.060 Uiso 1 1 calc R U . . .
C7 C 0.3288(11) 0.3398(7) 0.5692(8) 0.049(3) Uani 1 1 d . . . . .
H7 H 0.327460 0.314915 0.616493 0.059 Uiso 1 1 calc R U . . .
C8 C 0.2573(12) 0.3942(7) 0.5377(9) 0.054(3) Uani 1 1 d . . . . .
H8 H 0.199345 0.413336 0.557342 0.065 Uiso 1 1 calc R U . . .
C9 C 0.2913(11) 0.4140(7) 0.4695(9) 0.051(3) Uani 1 1 d . . . . .
H9 H 0.260165 0.450635 0.433750 0.061 Uiso 1 1 calc R U . . .
C10 C 0.5913(15) 0.250000 0.6521(12) 0.047(4) Uani 1 2 d S T P . .
H10 H 0.625012 0.250000 0.711955 0.056 Uiso 1 2 calc R U P . .
C11 C 0.4001(10) 0.4408(7) 0.3441(8) 0.046(3) Uani 1 1 d . . . . .
C12 C 0.3082(11) 0.4364(6) 0.2651(8) 0.047(3) Uani 1 1 d . . . . .
H12 H 0.280122 0.393892 0.244122 0.057 Uiso 1 1 calc R U . . .
C13 C 0.2563(12) 0.4904(7) 0.2162(8) 0.054(3) Uani 1 1 d . . . . .
H13 H 0.196955 0.483969 0.162348 0.065 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 N1 2.339(13) . ?
Mo1 N2 2.164(11) . ?
Mo1 N2 2.164(11) 4_565 ?
Mo1 N4 2.134(10) 4_565 ?
Mo1 N4 2.134(10) . ?
Mo1 C10 1.858(18) . ?
Mo2 N6 2.320(13) . ?
Mo2 N7 2.176(10) . ?
Mo2 N7 2.176(10) 4_575 ?
Mo2 N9 2.131(10) . ?
Mo2 N9 2.131(10) 4_575 ?
Mo2 C27 1.88(2) . ?
O1 C51 1.54(3) . ?
O1 C54 1.37(3) . ?
N1 C1 1.347(14) 4_565 ?
N1 C1 1.347(14) . ?
N5 N4 1.345(13) . ?
N5 B1 1.556(17) . ?
N5 C9 1.362(16) . ?
N6 C18 1.391(12) . ?
N6 C18 1.391(12) 4_575 ?
N7 N8 1.371(13) . ?
N7 C21 1.344(15) . ?
N8 C23 1.313(15) . ?
N8 B2 1.596(15) . ?
N9 N10 1.362(13) . ?
N9 C24 1.356(16) . ?
N10 C26 1.352(15) . ?
N10 B2 1.577(16) . ?
C1 C2 1.387(18) . ?
C1 B1 1.635(18) . ?
N2 N3 1.376(13) . ?
N2 C4 1.331(16) . ?
N3 B1 1.580(14) . ?
N3 C6 1.365(15) . ?
N4 C7 1.336(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.406(15) . ?
C14 C15 1.413(18) . ?
C14 C17 1.496(18) . ?
C14 C13 1.387(17) . ?
C15 H15 0.9500 . ?
C15 C16 1.414(17) . ?
C16 H16 0.9500 . ?
C16 C11 1.392(18) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.375(16) . ?
C18 B2 1.635(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(15) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.418(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(17) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.385(19) . ?
C25 H25 0.9500 . ?
C25 C26 1.350(18) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.411(15) . ?
C28 C33 1.410(16) . ?
C28 B2 1.601(16) . ?
C29 H29 0.9500 . ?
C29 C30 1.376(17) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(18) . ?
C31 C32 1.340(17) . ?
C31 C34 1.533(17) . ?
C32 H32 0.9500 . ?
C32 C33 1.405(15) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O3 C55 1.464(10) . ?
O3 C62 1.438(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C57 1.537(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.538(10) . ?
C56 C62 1.537(10) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
O5 C58 1.449(10) . ?
O5 C61 1.457(10) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.535(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.532(10) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.542(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
O2 C48 1.450(10) . ?
O2 C49 1.451(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.540(10) . ?
C45 C48 1.539(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C49 1.540(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
O4 C36 1.455(10) . ?
O4 C41 1.458(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C40 1.543(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C40 1.528(9) . ?
C38 C41 1.530(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.58(4) . ?
C50 C53 1.45(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.40(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
B1 C11 1.628(17) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.42(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.39(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.387(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.41(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.409(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(17) . ?
C13 H13 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
N2 Mo1 N1 83.9(3) 4_565 . ?
N2 Mo1 N1 83.9(3) . . ?
N2 Mo1 N2 98.2(6) 4_565 . ?
N4 Mo1 N1 83.2(3) . . ?
N4 Mo1 N1 83.2(3) 4_565 . ?
N4 Mo1 N2 82.5(4) 4_565 4_565 ?
N4 Mo1 N2 166.9(4) . 4_565 ?
N4 Mo1 N2 166.9(4) 4_565 . ?
N4 Mo1 N2 82.5(4) . . ?
N4 Mo1 N4 94.0(5) . 4_565 ?
C10 Mo1 N1 179.4(6) . . ?
C10 Mo1 N2 96.5(5) . . ?
C10 Mo1 N2 96.5(4) . 4_565 ?
C10 Mo1 N4 96.4(4) . . ?
C10 Mo1 N4 96.4(4) . 4_565 ?
N7 Mo2 N6 83.1(3) 4_575 . ?
N7 Mo2 N6 83.1(3) . . ?
N7 Mo2 N7 95.8(5) . 4_575 ?
N9 Mo2 N6 82.5(3) . . ?
N9 Mo2 N6 82.5(3) 4_575 . ?
N9 Mo2 N7 165.5(3) 4_575 . ?
N9 Mo2 N7 83.8(4) . . ?
N9 Mo2 N7 165.5(3) . 4_575 ?
N9 Mo2 N7 83.8(4) 4_575 4_575 ?
N9 Mo2 N9 93.1(5) 4_575 . ?
C27 Mo2 N6 178.3(7) . . ?
C27 Mo2 N7 98.0(5) . 4_575 ?
C27 Mo2 N7 98.0(5) . . ?
C27 Mo2 N9 96.4(5) . 4_575 ?
C27 Mo2 N9 96.4(5) . . ?
C54 O1 C51 108(2) . . ?
C1 N1 Mo1 117.0(7) . . ?
C1 N1 Mo1 117.0(7) 4_565 . ?
C1 N1 C1 120.5(15) . 4_565 ?
N4 N5 B1 122.4(10) . . ?
N4 N5 C9 109.4(10) . . ?
C9 N5 B1 128.1(11) . . ?
C18 N6 Mo2 118.9(7) 4_575 . ?
C18 N6 Mo2 118.9(7) . . ?
C18 N6 C18 119.1(13) 4_575 . ?
N8 N7 Mo2 123.6(7) . . ?
C21 N7 Mo2 130.4(9) . . ?
C21 N7 N8 106.0(10) . . ?
N7 N8 B2 118.1(9) . . ?
C23 N8 N7 110.3(10) . . ?
C23 N8 B2 131.3(10) . . ?
N10 N9 Mo2 121.5(7) . . ?
C24 N9 Mo2 132.6(8) . . ?
C24 N9 N10 105.9(10) . . ?
N9 N10 B2 122.3(9) . . ?
C26 N10 N9 108.7(10) . . ?
C26 N10 B2 129.0(10) . . ?
N1 C1 C2 121.3(12) . . ?
N1 C1 B1 117.9(10) . . ?
C2 C1 B1 120.3(11) . . ?
N3 N2 Mo1 122.9(8) . . ?
C4 N2 Mo1 130.7(9) . . ?
C4 N2 N3 106.1(11) . . ?
N2 N3 B1 117.9(9) . . ?
C6 N3 N2 111.2(10) . . ?
C6 N3 B1 130.2(10) . . ?
N5 N4 Mo1 120.8(7) . . ?
C7 N4 Mo1 132.0(9) . . ?
C7 N4 N5 107.1(10) . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.9(13) . . ?
C3 C2 H2 120.6 . . ?
C15 C14 C17 119.9(12) . . ?
C13 C14 C15 117.2(12) . . ?
C13 C14 C17 122.8(12) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(13) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 118.9 . . ?
C11 C16 C15 122.2(12) . . ?
C11 C16 H16 118.9 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N6 C18 B2 117.2(9) . . ?
C19 C18 N6 120.3(11) . . ?
C19 C18 B2 121.8(10) . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(12) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C19 118.6(16) 4_575 . ?
C19 C20 H20 120.7 . . ?
C19 C20 H20 120.7 4_575 . ?
N7 C21 H21 125.0 . . ?
N7 C21 C22 109.9(11) . . ?
C22 C21 H21 125.0 . . ?
C21 C22 H22 128.2 . . ?
C23 C22 C21 103.5(11) . . ?
C23 C22 H22 128.2 . . ?
N8 C23 C22 110.0(11) . . ?
N8 C23 H23 125.0 . . ?
C22 C23 H23 125.0 . . ?
N9 C24 H24 124.8 . . ?
N9 C24 C25 110.4(12) . . ?
C25 C24 H24 124.8 . . ?
C24 C25 H25 127.5 . . ?
C26 C25 C24 104.9(12) . . ?
C26 C25 H25 127.5 . . ?
N10 C26 C25 109.9(12) . . ?
N10 C26 H26 125.0 . . ?
C25 C26 H26 125.0 . . ?
Mo2 C27 H27 180.0 . . ?
C29 C28 B2 120.0(11) . . ?
C33 C28 C29 115.5(10) . . ?
C33 C28 B2 123.4(10) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.2(12) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 118.8 . . ?
C29 C30 C31 122.3(11) . . ?
C31 C30 H30 118.8 . . ?
C30 C31 C34 120.1(11) . . ?
C32 C31 C30 117.5(11) . . ?
C32 C31 C34 122.3(12) . . ?
C31 C32 H32 118.9 . . ?
C31 C32 C33 122.2(11) . . ?
C33 C32 H32 118.9 . . ?
C28 C33 H33 119.4 . . ?
C32 C33 C28 121.2(10) . . ?
C32 C33 H33 119.4 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C62 O3 C55 102(3) . . ?
O3 C55 H55A 110.4 . . ?
O3 C55 H55B 110.4 . . ?
O3 C55 C57 106.8(12) . . ?
H55A C55 H55B 108.6 . . ?
C57 C55 H55A 110.4 . . ?
C57 C55 H55B 110.4 . . ?
H56A C56 H56B 109.6 . . ?
C57 C56 H56A 111.9 . . ?
C57 C56 H56B 111.9 . . ?
C62 C56 H56A 111.9 . . ?
C62 C56 H56B 111.9 . . ?
C62 C56 C57 100(3) . . ?
C55 C57 C56 96.0(17) . . ?
C55 C57 H57A 112.6 . . ?
C55 C57 H57B 112.6 . . ?
C56 C57 H57A 112.6 . . ?
C56 C57 H57B 112.6 . . ?
H57A C57 H57B 110.1 . . ?
O3 C62 C56 92(2) . . ?
O3 C62 H62A 113.4 . . ?
O3 C62 H62B 113.4 . . ?
C56 C62 H62A 113.4 . . ?
C56 C62 H62B 113.4 . . ?
H62A C62 H62B 110.7 . . ?
C58 O5 C61 97.0(13) . . ?
O5 C58 H58A 113.6 . . ?
O5 C58 H58B 113.6 . . ?
O5 C58 C59 90(2) . . ?
H58A C58 H58B 110.8 . . ?
C59 C58 H58A 113.6 . . ?
C59 C58 H58B 113.6 . . ?
C58 C59 H59A 112.9 . . ?
C58 C59 H59B 112.9 . . ?
H59A C59 H59B 110.3 . . ?
C60 C59 C58 94.1(12) . . ?
C60 C59 H59A 112.9 . . ?
C60 C59 H59B 112.9 . . ?
C59 C60 H60A 110.4 . . ?
C59 C60 H60B 110.4 . . ?
C59 C60 C61 106.6(14) . . ?
H60A C60 H60B 108.6 . . ?
C61 C60 H60A 110.4 . . ?
C61 C60 H60B 110.4 . . ?
O5 C61 C60 93.6(12) . . ?
O5 C61 H61A 113.0 . . ?
O5 C61 H61B 113.0 . . ?
C60 C61 H61A 113.0 . . ?
C60 C61 H61B 113.0 . . ?
H61A C61 H61B 110.4 . . ?
C49 O2 C48 98.3(14) . . ?
H45A C45 H45B 108.2 . . ?
C46 C45 H45A 109.7 . . ?
C46 C45 H45B 109.7 . . ?
C48 C45 H45A 109.7 . . ?
C48 C45 H45B 109.7 . . ?
C48 C45 C46 109.8(11) . . ?
C45 C46 H46A 113.4 . . ?
C45 C46 H46B 113.4 . . ?
H46A C46 H46B 110.7 . . ?
C49 C46 C45 91.5(12) . . ?
C49 C46 H46A 113.4 . . ?
C49 C46 H46B 113.4 . . ?
O2 C48 C45 94.1(13) . . ?
O2 C48 H48A 112.9 . . ?
O2 C48 H48B 112.9 . . ?
C45 C48 H48A 112.9 . . ?
C45 C48 H48B 112.9 . . ?
H48A C48 H48B 110.3 . . ?
O2 C49 C46 94.8(13) . . ?
O2 C49 H49A 112.8 . . ?
O2 C49 H49B 112.8 . . ?
C46 C49 H49A 112.8 . . ?
C46 C49 H49B 112.8 . . ?
H49A C49 H49B 110.2 . . ?
C36 O4 C41 110.1(12) . . ?
O4 C36 H36A 112.0 . . ?
O4 C36 H36B 112.0 . . ?
O4 C36 C40 98.7(11) . . ?
H36A C36 H36B 109.7 . . ?
C40 C36 H36A 112.0 . . ?
C40 C36 H36B 112.0 . . ?
H38A C38 H38B 110.7 . . ?
C40 C38 H38A 113.3 . . ?
C40 C38 H38B 113.3 . . ?
C40 C38 C41 91.8(8) . . ?
C41 C38 H38A 113.3 . . ?
C41 C38 H38B 113.3 . . ?
C36 C40 H40A 107.1 . . ?
C36 C40 H40B 107.1 . . ?
C38 C40 C36 121.0(12) . . ?
C38 C40 H40A 107.1 . . ?
C38 C40 H40B 107.1 . . ?
H40A C40 H40B 106.8 . . ?
O4 C41 C38 117.9(12) . . ?
O4 C41 H41A 107.8 . . ?
O4 C41 H41B 107.8 . . ?
C38 C41 H41A 107.8 . . ?
C38 C41 H41B 107.8 . . ?
H41A C41 H41B 107.2 . . ?
H50A C50 H50B 108.8 . . ?
C51 C50 H50A 110.7 . . ?
C51 C50 H50B 110.7 . . ?
C53 C50 H50A 110.7 . . ?
C53 C50 H50B 110.7 . . ?
C53 C50 C51 105(2) . . ?
O1 C51 C50 100(2) . . ?
O1 C51 H51A 111.8 . . ?
O1 C51 H51B 111.8 . . ?
C50 C51 H51A 111.8 . . ?
C50 C51 H51B 111.8 . . ?
H51A C51 H51B 109.5 . . ?
C50 C53 H53A 110.7 . . ?
C50 C53 H53B 110.7 . . ?
H53A C53 H53B 108.8 . . ?
C54 C53 C50 105(3) . . ?
C54 C53 H53A 110.7 . . ?
C54 C53 H53B 110.7 . . ?
O1 C54 C53 113(3) . . ?
O1 C54 H54A 109.1 . . ?
O1 C54 H54B 109.1 . . ?
C53 C54 H54A 109.1 . . ?
C53 C54 H54B 109.1 . . ?
H54A C54 H54B 107.8 . . ?
N5 B1 C1 113.5(10) . . ?
N5 B1 N3 106.7(9) . . ?
N5 B1 C11 106.4(10) . . ?
N3 B1 C1 102.9(10) . . ?
N3 B1 C11 112.2(10) . . ?
C11 B1 C1 114.9(10) . . ?
N8 B2 C18 104.1(9) . . ?
N8 B2 C28 113.4(9) . . ?
N10 B2 N8 107.1(9) . . ?
N10 B2 C18 111.6(9) . . ?
N10 B2 C28 106.5(9) . . ?
C28 B2 C18 114.0(9) . . ?
C2 C3 C2 118.8(16) . 4_565 ?
C2 C3 H3 120.6 4_565 . ?
C2 C3 H3 120.6 . . ?
N2 C4 H4 124.8 . . ?
N2 C4 C5 110.3(12) . . ?
C5 C4 H4 124.8 . . ?
C4 C5 H5 127.1 . . ?
C6 C5 C4 105.8(11) . . ?
C6 C5 H5 127.1 . . ?
N3 C6 C5 106.5(12) . . ?
N3 C6 H6 126.7 . . ?
C5 C6 H6 126.7 . . ?
N4 C7 H7 124.1 . . ?
N4 C7 C8 111.9(12) . . ?
C8 C7 H7 124.1 . . ?
C7 C8 H8 128.4 . . ?
C7 C8 C9 103.2(12) . . ?
C9 C8 H8 128.4 . . ?
N5 C9 C8 108.5(12) . . ?
N5 C9 H9 125.7 . . ?
C8 C9 H9 125.7 . . ?
Mo1 C10 H10 180.0 . . ?
C16 C11 B1 124.0(11) . . ?
C16 C11 C12 115.1(11) . . ?
C12 C11 B1 120.4(11) . . ?
C11 C12 H12 118.1 . . ?
C13 C12 C11 123.8(12) . . ?
C13 C12 H12 118.1 . . ?
C14 C13 C12 120.8(12) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?

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 N1 C1 C2 147.5(9) . . . . ?
Mo1 N1 C1 B1 -24.1(14) . . . . ?
Mo1 N2 N3 B1 -3.1(14) . . . . ?
Mo1 N2 N3 C6 -173.9(8) . . . . ?
Mo1 N2 C4 C5 175.4(10) . . . . ?
Mo1 N4 C7 C8 -177.5(9) . . . . ?
Mo2 N6 C18 C19 153.8(9) . . . . ?
Mo2 N6 C18 B2 -17.1(13) . . . . ?
Mo2 N7 N8 C23 -176.5(8) . . . . ?
Mo2 N7 N8 B2 -2.6(13) . . . . ?
Mo2 N7 C21 C22 175.1(9) . . . . ?
Mo2 N9 N10 C26 -179.5(7) . . . . ?
Mo2 N9 N10 B2 -1.2(13) . . . . ?
Mo2 N9 C24 C25 177.4(9) . . . . ?
N1 C1 C2 C3 1(2) . . . . ?
N1 C1 B1 N5 -36.6(14) . . . . ?
N1 C1 B1 N3 78.3(12) . . . . ?
N1 C1 B1 C11 -159.4(11) . . . . ?
N5 N4 C7 C8 -0.1(14) . . . . ?
N5 B1 C11 C16 77.6(15) . . . . ?
N5 B1 C11 C12 -94.5(13) . . . . ?
N6 C18 C19 C20 6(2) . . . . ?
N6 C18 B2 N8 72.4(12) . . . . ?
N6 C18 B2 N10 -42.8(13) . . . . ?
N6 C18 B2 C28 -163.5(11) . . . . ?
N7 N8 C23 C22 -0.5(14) . . . . ?
N7 N8 B2 N10 56.4(12) . . . . ?
N7 N8 B2 C18 -61.9(12) . . . . ?
N7 N8 B2 C28 173.6(9) . . . . ?
N7 C21 C22 C23 4.1(15) . . . . ?
N8 N7 C21 C22 -4.5(14) . . . . ?
N9 N10 C26 C25 2.8(13) . . . . ?
N9 N10 B2 N8 -55.9(12) . . . . ?
N9 N10 B2 C18 57.5(12) . . . . ?
N9 N10 B2 C28 -177.5(9) . . . . ?
N9 C24 C25 C26 1.9(16) . . . . ?
N10 N9 C24 C25 -0.2(14) . . . . ?
C1 N1 C1 C2 -6(2) 4_565 . . . ?
C1 N1 C1 B1 -177.2(8) 4_565 . . . ?
C1 C2 C3 C2 4(3) . . . 4_565 ?
C1 B1 C11 C16 -155.8(12) . . . . ?
C1 B1 C11 C12 32.0(16) . . . . ?
N2 N3 B1 N5 57.9(13) . . . . ?
N2 N3 B1 C1 -61.9(13) . . . . ?
N2 N3 B1 C11 174.0(10) . . . . ?
N2 N3 C6 C5 -2.2(15) . . . . ?
N2 C4 C5 C6 -3.3(17) . . . . ?
N3 N2 C4 C5 1.9(15) . . . . ?
N3 B1 C11 C16 -38.7(17) . . . . ?
N3 B1 C11 C12 149.2(12) . . . . ?
N4 N5 B1 C1 58.2(14) . . . . ?
N4 N5 B1 N3 -54.4(14) . . . . ?
N4 N5 B1 C11 -174.4(10) . . . . ?
N4 N5 C9 C8 -0.8(14) . . . . ?
N4 C7 C8 C9 -0.4(15) . . . . ?
C2 C1 B1 N5 151.6(11) . . . . ?
C2 C1 B1 N3 -93.4(12) . . . . ?
C2 C1 B1 C11 28.9(15) . . . . ?
C14 C15 C16 C11 -2(2) . . . . ?
C15 C14 C13 C12 2(2) . . . . ?
C15 C16 C11 B1 -171.5(13) . . . . ?
C15 C16 C11 C12 1(2) . . . . ?
C16 C11 C12 C13 1(2) . . . . ?
C17 C14 C15 C16 178.8(13) . . . . ?
C17 C14 C13 C12 -176.7(14) . . . . ?
C18 N6 C18 C19 -7(2) 4_575 . . . ?
C18 N6 C18 B2 -177.4(8) 4_575 . . . ?
C18 C19 C20 C19 -5(3) . . . 4_575 ?
C19 C18 B2 N8 -98.4(12) . . . . ?
C19 C18 B2 N10 146.4(10) . . . . ?
C19 C18 B2 C28 25.7(15) . . . . ?
C21 N7 N8 C23 3.1(13) . . . . ?
C21 N7 N8 B2 177.0(10) . . . . ?
C21 C22 C23 N8 -2.2(15) . . . . ?
C23 N8 B2 N10 -131.2(12) . . . . ?
C23 N8 B2 C18 110.5(13) . . . . ?
C23 N8 B2 C28 -14.0(17) . . . . ?
C24 N9 N10 C26 -1.5(12) . . . . ?
C24 N9 N10 B2 176.8(10) . . . . ?
C24 C25 C26 N10 -2.8(15) . . . . ?
C26 N10 B2 N8 122.0(12) . . . . ?
C26 N10 B2 C18 -124.6(12) . . . . ?
C26 N10 B2 C28 0.4(15) . . . . ?
C28 C29 C30 C31 1(2) . . . . ?
C29 C28 C33 C32 -2.8(17) . . . . ?
C29 C28 B2 N8 155.9(11) . . . . ?
C29 C28 B2 N10 -86.5(12) . . . . ?
C29 C28 B2 C18 37.0(15) . . . . ?
C29 C30 C31 C32 -2(2) . . . . ?
C29 C30 C31 C34 -179.2(13) . . . . ?
C30 C31 C32 C33 0.9(19) . . . . ?
C31 C32 C33 C28 1.6(19) . . . . ?
C33 C28 C29 C30 1.8(18) . . . . ?
C33 C28 B2 N8 -36.2(16) . . . . ?
C33 C28 B2 N10 81.4(13) . . . . ?
C33 C28 B2 C18 -155.1(11) . . . . ?
C34 C31 C32 C33 178.0(12) . . . . ?
O3 C55 C57 C56 -8(3) . . . . ?
C55 O3 C62 C56 57(3) . . . . ?
C57 C56 C62 O3 -64(3) . . . . ?
C62 O3 C55 C57 -32(3) . . . . ?
C62 C56 C57 C55 43(3) . . . . ?
O5 C58 C59 C60 -57(3) . . . . ?
C58 O5 C61 C60 -57(2) . . . . ?
C58 C59 C60 C61 24(4) . . . . ?
C59 C60 C61 O5 18(4) . . . . ?
C61 O5 C58 C59 76(2) . . . . ?
C45 C46 C49 O2 55(3) . . . . ?
C46 C45 C48 O2 -16(4) . . . . ?
C48 O2 C49 C46 -73.3(18) . . . . ?
C48 C45 C46 C49 -24(4) . . . . ?
C49 O2 C48 C45 53(3) . . . . ?
O4 C36 C40 C38 7.9(17) . . . . ?
C36 O4 C41 C38 0.0(17) . . . . ?
C40 C38 C41 O4 4.1(15) . . . . ?
C41 O4 C36 C40 -4.1(15) . . . . ?
C41 C38 C40 C36 -7.4(16) . . . . ?
C50 C53 C54 O1 26(4) . . . . ?
C51 O1 C54 C53 -10(3) . . . . ?
C51 C50 C53 C54 -30(3) . . . . ?
C53 C50 C51 O1 23(3) . . . . ?
C54 O1 C51 C50 -8(3) . . . . ?
B1 N5 N4 Mo1 -5.7(14) . . . . ?
B1 N5 N4 C7 176.6(10) . . . . ?
B1 N5 C9 C8 -176.5(11) . . . . ?
B1 C1 C2 C3 172.1(13) . . . . ?
B1 N3 C6 C5 -171.6(12) . . . . ?
B1 C11 C12 C13 173.9(13) . . . . ?
B2 N8 C23 C22 -173.4(11) . . . . ?
B2 N10 C26 C25 -175.3(10) . . . . ?
B2 C18 C19 C20 176.3(14) . . . . ?
B2 C28 C29 C30 170.6(12) . . . . ?
B2 C28 C33 C32 -171.3(11) . . . . ?
C4 N2 N3 B1 171.0(11) . . . . ?
C4 N2 N3 C6 0.1(14) . . . . ?
C4 C5 C6 N3 3.2(16) . . . . ?
C6 N3 B1 N5 -133.3(13) . . . . ?
C6 N3 B1 C1 106.9(14) . . . . ?
C6 N3 B1 C11 -17.2(18) . . . . ?
C7 C8 C9 N5 0.7(15) . . . . ?
C9 N5 N4 Mo1 178.3(8) . . . . ?
C9 N5 N4 C7 0.6(13) . . . . ?
C9 N5 B1 C1 -126.6(12) . . . . ?
C9 N5 B1 N3 120.8(13) . . . . ?
C9 N5 B1 C11 0.8(16) . . . . ?
C11 C12 C13 C14 -3(2) . . . . ?
C13 C14 C15 C16 0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT973_cu_20250109moch3_0m_4_a 
;
PROBLEM: Check Calcd Positive Resid. Density on       Mo1       2.18 eA-3  
RESPONSE: Electron density besides heavy metals Mo
;
_vrf_PLAT084_cu_20250109moch3_0m_4_a 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.37 Report
RESPONSE: The best crystal can be found but still have poor diffraction
;
_vrf_PLAT342_cu_20250109moch3_0m_4_a 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02103 Ang.  
RESPONSE: The best crystal can be found but still have poor diffraction
;
_vrf_PLAT971_cu_20250109moch3_0m_4_a 
;
PROBLEM: Check Calcd Resid. Dens.  0.20Ang From C45             2.79 eA-3  
RESPONSE: ...
;
# end Validation Reply Form
####################################################################### 
# 
# 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_cu_20240731moch3_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2552063'
loop_
_audit_author_name
_audit_author_address
'Wen Zhou'
;University of Calgary
Canada
;
_audit_update_record             
;
2026-06-16 deposited with the CCDC.	2026-06-19 downloaded from the CCDC.
;
_audit_creation_date             2024-08-01
_audit_creation_method           
;
Olex2 1.5
(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         'C32 H32 B2 Mo N9'
_chemical_formula_sum            'C32 H32 B2 Mo N9'
_chemical_formula_weight         660.22
_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 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   20.5125(6)
_cell_length_b                   17.2977(5)
_cell_length_c                   8.6069(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.619(2)
_cell_angle_gamma                90
_cell_volume                     3019.40(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      72.16
_cell_measurement_theta_min      3.36
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.890
_exptl_absorpt_coefficient_mu    3.860
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1343 before and 0.0999 after correction.
The Ratio of minimum to maximum transmission is 0.7077.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.031
_exptl_crystal_size_mid          0.017
_exptl_crystal_size_min          0.009
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.0967
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            19557
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.359
_diffrn_reflns_theta_min         2.178
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5158
_reflns_number_total             5802
_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       ?
_computing_data_collection       'Bruker APEX3 Bruker-AXS'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.801
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5802
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0605
_refine_ls_restrained_S_all      1.078
_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)+(0.1081P)²+0.4286P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1683
_refine_ls_wR_factor_ref         0.1737
_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:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20),
  C22(H22), C23(H23), C26(H26), C27(H27), C29(H29), C30(H30)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.74810(2) 0.51526(2) 0.22010(3) 0.02445(16) Uani 1 1 d . . . . .
N1 N 0.73863(14) 0.39640(18) 0.3172(3) 0.0243(6) Uani 1 1 d . . . . .
N2 N 0.84330(17) 0.47771(18) 0.1704(4) 0.0279(7) Uani 1 1 d . . . . .
N3 N 0.88406(15) 0.43328(18) 0.2766(3) 0.0258(6) Uani 1 1 d . . . . .
N4 N 0.80226(15) 0.54475(19) 0.4437(4) 0.0278(6) Uani 1 1 d . . . . .
N5 N 0.84648(17) 0.49331(19) 0.5162(4) 0.0270(6) Uani 1 1 d . . . . .
N6 N 0.65461(15) 0.53878(19) 0.2883(4) 0.0276(6) Uani 1 1 d . . . . .
N7 N 0.60744(17) 0.48193(17) 0.2686(4) 0.0269(7) Uani 1 1 d . . . . .
N8 N 0.68975(16) 0.47398(19) 0.0041(4) 0.0276(6) Uani 1 1 d . . . . .
N9 N 0.63520(15) 0.42902(18) 0.0107(4) 0.0272(6) Uani 1 1 d . . . . .
C1 C 0.79442(17) 0.3609(2) 0.3899(4) 0.0256(7) Uani 1 1 d . . . . .
C2 C 0.79486(18) 0.2803(2) 0.4010(4) 0.0287(7) Uani 1 1 d . . . . .
H2 H 0.831984 0.255173 0.452542 0.034 Uiso 1 1 calc R U . . .
C3 C 0.74057(19) 0.2376(2) 0.3359(5) 0.0323(8) Uani 1 1 d . . . . .
H3 H 0.741716 0.183861 0.338466 0.039 Uiso 1 1 calc R U . . .
C4 C 0.68443(18) 0.2762(2) 0.2668(5) 0.0306(7) Uani 1 1 d . . . . .
H4 H 0.647515 0.248131 0.223112 0.037 Uiso 1 1 calc R U . . .
C5 C 0.68281(18) 0.3564(2) 0.2622(4) 0.0279(7) Uani 1 1 d . . . . .
C6 C 0.8713(2) 0.4822(2) 0.0405(5) 0.0360(9) Uani 1 1 d . . . . .
H6 H 0.854224 0.509577 -0.049489 0.043 Uiso 1 1 calc R U . . .
C7 C 0.9296(2) 0.4404(3) 0.0585(5) 0.0362(9) Uani 1 1 d . . . . .
H7 H 0.958389 0.434226 -0.014400 0.043 Uiso 1 1 calc R U . . .
C8 C 0.93571(19) 0.4099(2) 0.2083(5) 0.0321(8) Uani 1 1 d . . . . .
H8 H 0.969893 0.378285 0.254487 0.039 Uiso 1 1 calc R U . . .
C9 C 0.8041(2) 0.6073(2) 0.5348(5) 0.0335(8) Uani 1 1 d . . . . .
H9 H 0.778425 0.651361 0.511976 0.040 Uiso 1 1 calc R U . . .
C10 C 0.8500(2) 0.5968(3) 0.6688(5) 0.0382(9) Uani 1 1 d . . . . .
H10 H 0.860939 0.631149 0.751775 0.046 Uiso 1 1 calc R U . . .
C11 C 0.8757(2) 0.5246(2) 0.6517(5) 0.0354(9) Uani 1 1 d . . . . .
H11 H 0.908212 0.500968 0.722861 0.042 Uiso 1 1 calc R U . . .
C12 C 0.6298(2) 0.5977(2) 0.3632(5) 0.0339(8) Uani 1 1 d . . . . .
H12 H 0.651444 0.644065 0.390507 0.041 Uiso 1 1 calc R U . . .
C13 C 0.5675(2) 0.5790(3) 0.3935(5) 0.0351(8) Uani 1 1 d . . . . .
H13 H 0.539669 0.609289 0.444364 0.042 Uiso 1 1 calc R U . . .
C14 C 0.5553(2) 0.5062(2) 0.3324(5) 0.0314(8) Uani 1 1 d . . . . .
H14 H 0.516879 0.478061 0.334886 0.038 Uiso 1 1 calc R U . . .
C15 C 0.6951(2) 0.4825(2) -0.1485(5) 0.0331(9) Uani 1 1 d . . . . .
H15 H 0.727612 0.511226 -0.186669 0.040 Uiso 1 1 calc R U . . .
C16 C 0.6450(2) 0.4423(3) -0.2412(4) 0.0350(8) Uani 1 1 d . . . . .
H16 H 0.637569 0.438578 -0.350248 0.042 Uiso 1 1 calc R U . . .
C17 C 0.6087(2) 0.4092(2) -0.1365(5) 0.0322(8) Uani 1 1 d . . . . .
H17 H 0.571707 0.378051 -0.163220 0.039 Uiso 1 1 calc R U . . .
C18 C 0.91961(18) 0.3735(2) 0.5601(4) 0.0268(7) Uani 1 1 d . . . . .
C19 C 0.90551(18) 0.3238(2) 0.6801(5) 0.0302(8) Uani 1 1 d . . . . .
H19 H 0.862111 0.308399 0.680617 0.036 Uiso 1 1 calc R U . . .
C20 C 0.95372(19) 0.2970(2) 0.7975(4) 0.0297(7) Uani 1 1 d . . . . .
H20 H 0.942151 0.262858 0.872218 0.036 Uiso 1 1 calc R U . . .
C21 C 1.01932(19) 0.3201(2) 0.8061(5) 0.0313(8) Uani 1 1 d . . . . .
C22 C 1.03429(18) 0.3702(2) 0.6899(5) 0.0301(7) Uani 1 1 d . . . . .
H22 H 1.077568 0.386643 0.691803 0.036 Uiso 1 1 calc R U . . .
C23 C 0.98610(19) 0.3960(2) 0.5721(5) 0.0309(8) Uani 1 1 d . . . . .
H23 H 0.998108 0.429831 0.497252 0.037 Uiso 1 1 calc R U . . .
C24 C 1.0704(2) 0.2927(3) 0.9376(6) 0.0441(10) Uani 1 1 d . . . . .
H24A H 1.081135 0.239704 0.919938 0.066 Uiso 1 1 calc R U . . .
H24B H 1.053434 0.296933 1.035289 0.066 Uiso 1 1 calc R U . . .
H24C H 1.109314 0.323897 0.941664 0.066 Uiso 1 1 calc R U . . .
C25 C 0.54743(18) 0.3614(2) 0.1691(4) 0.0281(7) Uani 1 1 d . . . . .
C26 C 0.5357(2) 0.3104(2) 0.2884(5) 0.0341(8) Uani 1 1 d . . . . .
H26 H 0.571316 0.290878 0.356716 0.041 Uiso 1 1 calc R U . . .
C27 C 0.4718(2) 0.2880(2) 0.3073(5) 0.0350(8) Uani 1 1 d . . . . .
H27 H 0.465824 0.252691 0.385421 0.042 Uiso 1 1 calc R U . . .
C28 C 0.4173(2) 0.3178(2) 0.2110(5) 0.0329(8) Uani 1 1 d . . . . .
C29 C 0.42759(19) 0.3675(2) 0.0904(5) 0.0312(8) Uani 1 1 d . . . . .
H29 H 0.391707 0.387025 0.023027 0.037 Uiso 1 1 calc R U . . .
C30 C 0.49175(19) 0.3883(2) 0.0697(4) 0.0296(7) Uani 1 1 d . . . . .
H30 H 0.497524 0.420996 -0.012918 0.035 Uiso 1 1 calc R U . . .
C31 C 0.3481(2) 0.3007(3) 0.2442(6) 0.0404(9) Uani 1 1 d . . . . .
H31A H 0.321413 0.282862 0.149781 0.061 Uiso 1 1 calc R U . . .
H31B H 0.329127 0.346839 0.280259 0.061 Uiso 1 1 calc R U . . .
H31C H 0.349953 0.261416 0.323667 0.061 Uiso 1 1 calc R U . . .
C32 C 0.75995(19) 0.6307(2) 0.1255(5) 0.0341(8) Uani 1 1 d . . . . .
H32A H 0.770731 0.626418 0.021035 0.051 Uiso 1 1 calc R U . . .
H32B H 0.794769 0.657305 0.191219 0.051 Uiso 1 1 calc R U . . .
H32C H 0.719555 0.659036 0.122490 0.051 Uiso 1 1 calc R U . . .
B1 B 0.8614(2) 0.4127(2) 0.4380(5) 0.0274(8) Uani 1 1 d . . . . .
B2 B 0.6181(2) 0.4042(2) 0.1773(5) 0.0273(8) Uani 1 1 d . . . . .


_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 N1 2.239(3) . ?
Mo1 N2 2.161(3) . ?
Mo1 N4 2.135(3) . ?
Mo1 N6 2.127(3) . ?
Mo1 N8 2.175(3) . ?
Mo1 C32 2.183(4) . ?
N1 C1 1.366(5) . ?
N1 C5 1.360(5) . ?
N2 N3 1.377(4) . ?
N2 C6 1.335(6) . ?
N3 C8 1.349(5) . ?
N3 B1 1.571(5) . ?
N4 N5 1.354(5) . ?
N4 C9 1.334(5) . ?
N5 C11 1.342(5) . ?
N5 B1 1.598(5) . ?
N6 N7 1.372(5) . ?
N6 C12 1.346(5) . ?
N7 C14 1.340(5) . ?
N7 B2 1.589(5) . ?
N8 N9 1.371(4) . ?
N8 C15 1.342(5) . ?
N9 C17 1.347(5) . ?
N9 B2 1.585(5) . ?
C1 C2 1.397(5) . ?
C1 B1 1.641(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(5) . ?
C5 B2 1.639(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.386(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.381(6) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.387(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.381(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.374(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.390(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.407(5) . ?
C18 C23 1.407(5) . ?
C18 B1 1.617(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.395(5) . ?
C21 C22 1.392(6) . ?
C21 C24 1.499(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(6) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.401(6) . ?
C25 C30 1.400(5) . ?
C25 B2 1.620(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.399(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.388(6) . ?
C28 C29 1.387(6) . ?
C28 C31 1.519(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.401(6) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

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
N2 Mo1 N1 85.95(11) . . ?
N2 Mo1 N8 97.46(12) . . ?
N2 Mo1 C32 92.67(14) . . ?
N4 Mo1 N1 86.88(11) . . ?
N4 Mo1 N2 83.49(12) . . ?
N4 Mo1 N8 173.86(12) . . ?
N4 Mo1 C32 92.63(14) . . ?
N6 Mo1 N1 86.58(12) . . ?
N6 Mo1 N2 172.31(12) . . ?
N6 Mo1 N4 94.27(12) . . ?
N6 Mo1 N8 83.99(12) . . ?
N6 Mo1 C32 94.78(14) . . ?
N8 Mo1 N1 87.14(11) . . ?
N8 Mo1 C32 93.38(14) . . ?
C32 Mo1 N1 178.58(12) . . ?
C1 N1 Mo1 118.1(2) . . ?
C5 N1 Mo1 116.9(2) . . ?
C5 N1 C1 122.3(3) . . ?
N3 N2 Mo1 120.9(2) . . ?
C6 N2 Mo1 131.6(3) . . ?
C6 N2 N3 107.1(3) . . ?
N2 N3 B1 118.9(3) . . ?
C8 N3 N2 108.5(3) . . ?
C8 N3 B1 132.3(3) . . ?
N5 N4 Mo1 118.7(2) . . ?
C9 N4 Mo1 133.5(3) . . ?
C9 N4 N5 107.7(3) . . ?
N4 N5 B1 122.5(3) . . ?
C11 N5 N4 108.4(3) . . ?
C11 N5 B1 129.0(3) . . ?
N7 N6 Mo1 118.5(2) . . ?
C12 N6 Mo1 134.3(3) . . ?
C12 N6 N7 107.0(3) . . ?
N6 N7 B2 121.4(3) . . ?
C14 N7 N6 108.4(3) . . ?
C14 N7 B2 130.2(3) . . ?
N9 N8 Mo1 119.9(2) . . ?
C15 N8 Mo1 133.2(3) . . ?
C15 N8 N9 106.9(3) . . ?
N8 N9 B2 118.9(3) . . ?
C17 N9 N8 108.8(3) . . ?
C17 N9 B2 132.0(3) . . ?
N1 C1 C2 118.5(3) . . ?
N1 C1 B1 118.8(3) . . ?
C2 C1 B1 122.1(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.9(4) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 118.9(3) . . ?
N1 C5 B2 118.8(3) . . ?
C4 C5 B2 122.1(3) . . ?
N2 C6 H6 124.8 . . ?
N2 C6 C7 110.4(4) . . ?
C7 C6 H6 124.8 . . ?
C6 C7 H7 127.5 . . ?
C8 C7 C6 105.1(4) . . ?
C8 C7 H7 127.5 . . ?
N3 C8 C7 109.0(3) . . ?
N3 C8 H8 125.5 . . ?
C7 C8 H8 125.5 . . ?
N4 C9 H9 125.1 . . ?
N4 C9 C10 109.8(4) . . ?
C10 C9 H9 125.1 . . ?
C9 C10 H10 127.7 . . ?
C11 C10 C9 104.7(4) . . ?
C11 C10 H10 127.7 . . ?
N5 C11 C10 109.4(4) . . ?
N5 C11 H11 125.3 . . ?
C10 C11 H11 125.3 . . ?
N6 C12 H12 125.0 . . ?
N6 C12 C13 110.0(4) . . ?
C13 C12 H12 125.0 . . ?
C12 C13 H13 127.4 . . ?
C14 C13 C12 105.1(4) . . ?
C14 C13 H13 127.4 . . ?
N7 C14 C13 109.6(4) . . ?
N7 C14 H14 125.2 . . ?
C13 C14 H14 125.2 . . ?
N8 C15 H15 124.9 . . ?
N8 C15 C16 110.2(4) . . ?
C16 C15 H15 124.9 . . ?
C15 C16 H16 127.5 . . ?
C17 C16 C15 105.0(3) . . ?
C17 C16 H16 127.5 . . ?
N9 C17 C16 109.1(4) . . ?
N9 C17 H17 125.4 . . ?
C16 C17 H17 125.4 . . ?
C19 C18 C23 114.8(3) . . ?
C19 C18 B1 121.4(3) . . ?
C23 C18 B1 123.0(3) . . ?
C18 C19 H19 118.7 . . ?
C20 C19 C18 122.5(3) . . ?
C20 C19 H19 118.7 . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.4(4) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 C24 120.6(4) . . ?
C22 C21 C20 117.1(4) . . ?
C22 C21 C24 122.3(4) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(3) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 H23 118.5 . . ?
C22 C23 C18 122.9(4) . . ?
C22 C23 H23 118.5 . . ?
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 . . ?
C26 C25 B2 120.5(3) . . ?
C30 C25 C26 116.3(3) . . ?
C30 C25 B2 121.2(3) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.8(4) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.8(4) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C31 120.5(4) . . ?
C29 C28 C27 118.5(4) . . ?
C29 C28 C31 120.9(4) . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(4) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 122.2(4) . . ?
C25 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Mo1 C32 H32A 109.5 . . ?
Mo1 C32 H32B 109.5 . . ?
Mo1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 B1 N5 106.0(3) . . ?
N3 B1 C1 104.4(3) . . ?
N3 B1 C18 112.5(3) . . ?
N5 B1 C1 112.2(3) . . ?
N5 B1 C18 105.1(3) . . ?
C18 B1 C1 116.4(3) . . ?
N7 B2 C5 111.7(3) . . ?
N7 B2 C25 102.7(3) . . ?
N9 B2 N7 106.5(3) . . ?
N9 B2 C5 105.4(3) . . ?
N9 B2 C25 113.7(3) . . ?
C25 B2 C5 116.6(3) . . ?

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 N1 C1 C2 -157.7(3) . . . . ?
Mo1 N1 C1 B1 13.7(4) . . . . ?
Mo1 N1 C5 C4 154.9(3) . . . . ?
Mo1 N1 C5 B2 -19.3(4) . . . . ?
Mo1 N2 N3 C8 172.1(2) . . . . ?
Mo1 N2 N3 B1 -2.2(4) . . . . ?
Mo1 N2 C6 C7 -171.6(3) . . . . ?
Mo1 N4 N5 C11 178.4(3) . . . . ?
Mo1 N4 N5 B1 2.1(4) . . . . ?
Mo1 N4 C9 C10 -178.4(3) . . . . ?
Mo1 N6 N7 C14 174.2(2) . . . . ?
Mo1 N6 N7 B2 -7.8(4) . . . . ?
Mo1 N6 C12 C13 -173.0(3) . . . . ?
Mo1 N8 N9 C17 -178.4(2) . . . . ?
Mo1 N8 N9 B2 -3.4(4) . . . . ?
Mo1 N8 C15 C16 178.6(3) . . . . ?
N1 C1 C2 C3 1.7(5) . . . . ?
N1 C1 B1 N3 -70.1(4) . . . . ?
N1 C1 B1 N5 44.2(4) . . . . ?
N1 C1 B1 C18 165.3(3) . . . . ?
N1 C5 B2 N7 -41.7(4) . . . . ?
N1 C5 B2 N9 73.5(4) . . . . ?
N1 C5 B2 C25 -159.2(3) . . . . ?
N2 N3 C8 C7 1.4(4) . . . . ?
N2 N3 B1 N5 -55.5(4) . . . . ?
N2 N3 B1 C1 63.0(4) . . . . ?
N2 N3 B1 C18 -169.9(3) . . . . ?
N2 C6 C7 C8 -0.1(5) . . . . ?
N3 N2 C6 C7 0.9(5) . . . . ?
N4 N5 C11 C10 0.5(5) . . . . ?
N4 N5 B1 N3 57.3(4) . . . . ?
N4 N5 B1 C1 -56.0(4) . . . . ?
N4 N5 B1 C18 176.7(3) . . . . ?
N4 C9 C10 C11 0.3(5) . . . . ?
N5 N4 C9 C10 -0.1(5) . . . . ?
N6 N7 C14 C13 0.4(5) . . . . ?
N6 N7 B2 N9 -54.4(4) . . . . ?
N6 N7 B2 C5 60.2(4) . . . . ?
N6 N7 B2 C25 -174.1(3) . . . . ?
N6 C12 C13 C14 -0.4(5) . . . . ?
N7 N6 C12 C13 0.7(4) . . . . ?
N8 N9 C17 C16 -1.2(4) . . . . ?
N8 N9 B2 N7 59.8(4) . . . . ?
N8 N9 B2 C5 -58.9(4) . . . . ?
N8 N9 B2 C25 172.1(3) . . . . ?
N8 C15 C16 C17 0.3(5) . . . . ?
N9 N8 C15 C16 -1.0(4) . . . . ?
C1 N1 C5 C4 -6.2(5) . . . . ?
C1 N1 C5 B2 179.7(3) . . . . ?
C1 C2 C3 C4 -3.4(6) . . . . ?
C2 C1 B1 N3 100.9(4) . . . . ?
C2 C1 B1 N5 -144.8(3) . . . . ?
C2 C1 B1 C18 -23.7(5) . . . . ?
C2 C3 C4 C5 0.3(6) . . . . ?
C3 C4 C5 N1 4.3(6) . . . . ?
C3 C4 C5 B2 178.3(4) . . . . ?
C4 C5 B2 N7 144.4(4) . . . . ?
C4 C5 B2 N9 -100.4(4) . . . . ?
C4 C5 B2 C25 26.8(5) . . . . ?
C5 N1 C1 C2 3.2(5) . . . . ?
C5 N1 C1 B1 174.5(3) . . . . ?
C6 N2 N3 C8 -1.4(4) . . . . ?
C6 N2 N3 B1 -175.8(3) . . . . ?
C6 C7 C8 N3 -0.8(5) . . . . ?
C8 N3 B1 N5 131.7(4) . . . . ?
C8 N3 B1 C1 -109.7(4) . . . . ?
C8 N3 B1 C18 17.3(6) . . . . ?
C9 N4 N5 C11 -0.3(4) . . . . ?
C9 N4 N5 B1 -176.5(3) . . . . ?
C9 C10 C11 N5 -0.5(5) . . . . ?
C11 N5 B1 N3 -118.0(4) . . . . ?
C11 N5 B1 C1 128.7(4) . . . . ?
C11 N5 B1 C18 1.3(5) . . . . ?
C12 N6 N7 C14 -0.6(4) . . . . ?
C12 N6 N7 B2 177.4(3) . . . . ?
C12 C13 C14 N7 0.0(5) . . . . ?
C14 N7 B2 N9 123.2(4) . . . . ?
C14 N7 B2 C5 -122.3(4) . . . . ?
C14 N7 B2 C25 3.4(5) . . . . ?
C15 N8 N9 C17 1.3(4) . . . . ?
C15 N8 N9 B2 176.3(3) . . . . ?
C15 C16 C17 N9 0.5(4) . . . . ?
C17 N9 B2 N7 -126.6(4) . . . . ?
C17 N9 B2 C5 114.7(4) . . . . ?
C17 N9 B2 C25 -14.3(6) . . . . ?
C18 C19 C20 C21 2.1(6) . . . . ?
C19 C18 C23 C22 1.4(6) . . . . ?
C19 C18 B1 N3 -154.1(3) . . . . ?
C19 C18 B1 N5 91.0(4) . . . . ?
C19 C18 B1 C1 -33.7(5) . . . . ?
C19 C20 C21 C22 -1.0(6) . . . . ?
C19 C20 C21 C24 177.7(4) . . . . ?
C20 C21 C22 C23 0.2(6) . . . . ?
C21 C22 C23 C18 -0.5(6) . . . . ?
C23 C18 C19 C20 -2.2(6) . . . . ?
C23 C18 B1 N3 37.0(5) . . . . ?
C23 C18 B1 N5 -77.9(4) . . . . ?
C23 C18 B1 C1 157.4(3) . . . . ?
C24 C21 C22 C23 -178.5(4) . . . . ?
C25 C26 C27 C28 -2.2(7) . . . . ?
C26 C25 C30 C29 1.9(6) . . . . ?
C26 C25 B2 N7 -90.6(4) . . . . ?
C26 C25 B2 N9 154.9(3) . . . . ?
C26 C25 B2 C5 31.8(5) . . . . ?
C26 C27 C28 C29 3.1(6) . . . . ?
C26 C27 C28 C31 -172.8(4) . . . . ?
C27 C28 C29 C30 -1.6(6) . . . . ?
C28 C29 C30 C25 -1.0(6) . . . . ?
C30 C25 C26 C27 -0.4(6) . . . . ?
C30 C25 B2 N7 72.4(4) . . . . ?
C30 C25 B2 N9 -42.2(5) . . . . ?
C30 C25 B2 C5 -165.2(3) . . . . ?
C31 C28 C29 C30 174.3(4) . . . . ?
B1 N3 C8 C7 174.7(4) . . . . ?
B1 N5 C11 C10 176.4(4) . . . . ?
B1 C1 C2 C3 -169.3(3) . . . . ?
B1 C18 C19 C20 -172.0(4) . . . . ?
B1 C18 C23 C22 171.0(4) . . . . ?
B2 N7 C14 C13 -177.4(4) . . . . ?
B2 N9 C17 C16 -175.3(4) . . . . ?
B2 C25 C26 C27 163.4(4) . . . . ?
B2 C25 C30 C29 -161.7(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_mo_HD1001_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2552067'
loop_
_audit_author_name
_audit_author_address
'Wen Zhou'
;University of Calgary
Canada
;
_audit_update_record             
;
2026-06-16 deposited with the CCDC.	2026-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2025/1
_shelx_SHELXL_version_number     2025/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H86 B4 Mo2 N22 O4'
_chemical_formula_weight         1606.78

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'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7383(5)
_cell_length_b                   13.0096(6)
_cell_length_c                   14.4825(7)
_cell_angle_alpha                105.2550(10)
_cell_angle_beta                 112.6760(10)
_cell_angle_gamma                97.5130(10)
_cell_volume                     1900.62(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5950
_cell_measurement_theta_min      2.216
_cell_measurement_theta_max      21.51

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   0.6916
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.084
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    0.395
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59418
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.216
_diffrn_reflns_theta_max         27.029
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8307
_reflns_number_gt                6436
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 v2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2025/1 (Sheldrick, 2025)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0406P)²+0.8990P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8307
_refine_ls_number_parameters     541
_refine_ls_number_restraints     124
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.0970
_refine_ls_wR_factor_gt          0.0878
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.6515(3) 0.8758(2) 0.4847(2) 0.0254(6) Uani 1 1 d . . . . .
H1 H 0.646239 0.925384 0.446267 0.030 Uiso 1 1 calc R U . . .
C2 C 0.5712(3) 0.8551(2) 0.5313(2) 0.0263(6) Uani 1 1 d . . . . .
H2 H 0.502515 0.886575 0.531146 0.032 Uiso 1 1 calc R U . . .
C3 C 0.6131(3) 0.7790(2) 0.5776(2) 0.0250(6) Uani 1 1 d . . . . .
H3 H 0.577842 0.748482 0.616562 0.030 Uiso 1 1 calc R U . . .
C4 C 1.1125(3) 0.8665(2) 0.6957(2) 0.0261(6) Uani 1 1 d . . . . .
H4 H 1.170813 0.914113 0.684762 0.031 Uiso 1 1 calc R U . . .
C5 C 1.1391(3) 0.8441(2) 0.7891(2) 0.0282(6) Uani 1 1 d . . . . .
H5 H 1.216887 0.871866 0.852656 0.034 Uiso 1 1 calc R U . . .
C6 C 1.0277(3) 0.7726(2) 0.7697(2) 0.0257(6) Uani 1 1 d . . . . .
H6 H 1.015474 0.741457 0.818751 0.031 Uiso 1 1 calc R U . . .
C7 C 0.7385(2) 0.6235(2) 0.6666(2) 0.0221(6) Uani 1 1 d . . . . .
C8 C 0.7650(3) 0.6740(2) 0.7735(2) 0.0280(6) Uani 1 1 d . . . . .
H8 H 0.828262 0.742359 0.813672 0.034 Uiso 1 1 calc R U . . .
C9 C 0.7023(3) 0.6278(2) 0.8226(2) 0.0313(7) Uani 1 1 d . . . . .
H9 H 0.726433 0.663524 0.896153 0.038 Uiso 1 1 calc R U . . .
C10 C 0.6048(3) 0.5304(2) 0.7667(2) 0.0253(6) Uani 1 1 d . . . . .
C11 C 0.5750(3) 0.4800(2) 0.6600(2) 0.0255(6) Uani 1 1 d . . . . .
H11 H 0.508838 0.413467 0.619317 0.031 Uiso 1 1 calc R U . . .
C12 C 0.6400(3) 0.5252(2) 0.6119(2) 0.0248(6) Uani 1 1 d . . . . .
H12 H 0.616967 0.488103 0.538872 0.030 Uiso 1 1 calc R U . . .
C13 C 0.5314(3) 0.4829(3) 0.8182(2) 0.0339(7) Uani 1 1 d . . . . .
H13A H 0.457394 0.422799 0.763396 0.051 Uiso 1 1 calc R U . . .
H13B H 0.502138 0.540727 0.854541 0.051 Uiso 1 1 calc R U . . .
H13C H 0.587127 0.454361 0.869989 0.051 Uiso 1 1 calc R U . . .
C14 C 0.8095(2) 0.5862(2) 0.5048(2) 0.0213(5) Uani 1 1 d . . . . .
C15 C 0.8227(3) 0.4830(2) 0.5099(2) 0.0250(6) Uani 1 1 d . . . . .
H15 H 0.814508 0.461450 0.565267 0.030 Uiso 1 1 calc R U . . .
C16 C 0.8476(3) 0.4117(2) 0.4358(2) 0.0285(6) Uani 1 1 d . . . . .
H16 H 0.860563 0.342644 0.441529 0.034 Uiso 1 1 calc R U . . .
C17 C 0.8534(3) 0.4418(2) 0.3530(2) 0.0260(6) Uani 1 1 d . . . . .
H17 H 0.868724 0.392479 0.300427 0.031 Uiso 1 1 calc R U . . .
C18 C 0.8371(2) 0.5441(2) 0.3460(2) 0.0221(6) Uani 1 1 d . . . . .
C19 C 0.8280(2) 0.4908(2) 0.1462(2) 0.0231(6) Uani 1 1 d . . . . .
C20 C 0.7437(3) 0.3870(2) 0.1098(2) 0.0268(6) Uani 1 1 d . . . . .
H20 H 0.706547 0.370234 0.153706 0.032 Uiso 1 1 calc R U . . .
C21 C 0.7118(3) 0.3075(2) 0.0124(2) 0.0296(6) Uani 1 1 d . . . . .
H21 H 0.656426 0.237293 -0.007391 0.036 Uiso 1 1 calc R U . . .
C22 C 0.7594(3) 0.3285(2) -0.0566(2) 0.0297(6) Uani 1 1 d . . . . .
C23 C 0.8408(3) 0.4325(2) -0.0236(2) 0.0319(7) Uani 1 1 d . . . . .
H23 H 0.874157 0.450165 -0.069344 0.038 Uiso 1 1 calc R U . . .
C24 C 0.8740(3) 0.5108(2) 0.0748(2) 0.0270(6) Uani 1 1 d . . . . .
H24 H 0.930054 0.580696 0.094477 0.032 Uiso 1 1 calc R U . . .
C25 C 0.7200(3) 0.2439(3) -0.1647(3) 0.0487(9) Uani 1 1 d . . . . .
H25A H 0.645705 0.256189 -0.217688 0.073 Uiso 1 1 calc R U . . .
H25B H 0.697733 0.169700 -0.162234 0.073 Uiso 1 1 calc R U . . .
H25C H 0.791023 0.250849 -0.184307 0.073 Uiso 1 1 calc R U . . .
C26 C 0.6892(3) 0.8076(2) 0.2362(2) 0.0275(6) Uani 1 1 d . . . . .
H26 H 0.672465 0.874897 0.265985 0.033 Uiso 1 1 calc R U . . .
C27 C 0.6325(3) 0.7448(2) 0.1286(2) 0.0310(7) Uani 1 1 d . . . . .
H27 H 0.571106 0.759937 0.071739 0.037 Uiso 1 1 calc R U . . .
C28 C 0.6845(3) 0.6557(2) 0.1221(2) 0.0284(6) Uani 1 1 d . . . . .
H28 H 0.664902 0.597377 0.058351 0.034 Uiso 1 1 calc R U . . .
C29 C 1.1554(3) 0.7977(2) 0.4407(2) 0.0287(6) Uani 1 1 d . . . . .
H29 H 1.202900 0.863639 0.500100 0.034 Uiso 1 1 calc R U . . .
C30 C 1.2058(3) 0.7341(2) 0.3817(2) 0.0294(6) Uani 1 1 d . . . . .
H30 H 1.292470 0.746643 0.392923 0.035 Uiso 1 1 calc R U . . .
C31 C 1.1040(3) 0.6489(2) 0.3034(2) 0.0275(6) Uani 1 1 d . . . . .
H31 H 1.108130 0.590956 0.249852 0.033 Uiso 1 1 calc R U . . .
C32 C 0.9661(2) 0.9493(2) 0.4890(2) 0.0228(6) Uani 1 1 d . . . . .
C33 C 0.1507(3) 0.0089(3) 0.2015(3) 0.0461(9) Uani 1 1 d . . . . .
H33 H 0.183840 0.047427 0.275765 0.055 Uiso 1 1 calc R U . . .
C34 C -0.0106(4) -0.1067(3) 0.2205(3) 0.0499(9) Uani 1 1 d . . . . .
H34A H -0.099347 -0.101573 0.193041 0.075 Uiso 1 1 calc R U . . .
H34B H 0.037193 -0.057360 0.294698 0.075 Uiso 1 1 calc R U . . .
H34C H -0.009109 -0.182851 0.216686 0.075 Uiso 1 1 calc R U . . .
C35 C -0.0097(4) -0.1371(3) 0.0444(3) 0.0586(11) Uani 1 1 d . . . . .
H35A H -0.095199 -0.126626 0.010018 0.088 Uiso 1 1 calc R U . . .
H35B H -0.016247 -0.215640 0.033569 0.088 Uiso 1 1 calc R U . . .
H35C H 0.043893 -0.111013 0.013112 0.088 Uiso 1 1 calc R U . . .
B1 B 0.8556(3) 0.5863(2) 0.2548(2) 0.0230(6) Uani 1 1 d . . . . .
B2 B 0.7983(3) 0.6772(2) 0.6008(2) 0.0230(6) Uani 1 1 d . . . . .
Mo1 Mo 0.89075(2) 0.80160(2) 0.45815(2) 0.02192(8) Uani 1 1 d . . . . .
N1 N 0.7124(2) 0.75465(17) 0.55904(16) 0.0209(5) Uani 1 1 d . . . . .
N2 N 0.7373(2) 0.81595(17) 0.50163(17) 0.0227(5) Uani 1 1 d . . . . .
N3 N 0.9394(2) 0.75431(17) 0.67019(16) 0.0212(5) Uani 1 1 d . . . . .
N4 N 0.9930(2) 0.81152(17) 0.62293(17) 0.0235(5) Uani 1 1 d . . . . .
N5 N 0.8206(2) 0.61611(17) 0.42462(16) 0.0199(5) Uani 1 1 d . . . . .
N6 N 0.7676(2) 0.66454(17) 0.22075(17) 0.0219(5) Uani 1 1 d . . . . .
N7 N 0.7706(2) 0.75942(17) 0.29152(17) 0.0227(5) Uani 1 1 d . . . . .
N8 N 0.9976(2) 0.66102(17) 0.31498(17) 0.0224(5) Uani 1 1 d . . . . .
N9 N 1.0296(2) 0.75276(18) 0.40182(17) 0.0235(5) Uani 1 1 d . . . . .
N10 N 0.0472(2) -0.07510(19) 0.15731(19) 0.0335(6) Uani 1 1 d . . . . .
O2 O 0.2068(3) 0.0408(2) 0.1541(2) 0.0665(8) Uani 1 1 d . . . . .
C1_1 C 0.5915(5) 0.1140(5) 0.3066(5) 0.0290(14) Uani 0.496(5) 1 d D U P A 1
H1_1 H 0.622575 0.182690 0.363266 0.035 Uiso 0.496(5) 1 calc R U P A 1
O1_1 O 0.618(2) 0.032(2) 0.3284(17) 0.036(3) Uani 0.496(5) 1 d D U P A 1
N1_1 N 0.5216(17) 0.1117(8) 0.2077(9) 0.036(3) Uani 0.496(5) 1 d D U P A 1
C2_1 C 0.4904(8) 0.2097(6) 0.1871(7) 0.055(2) Uani 0.496(5) 1 d D U P A 1
H2A_1 H 0.397425 0.198698 0.156882 0.082 Uiso 0.496(5) 1 calc R U P A 1
H2B_1 H 0.521161 0.224088 0.136544 0.082 Uiso 0.496(5) 1 calc R U P A 1
H2C_1 H 0.531318 0.272713 0.253895 0.082 Uiso 0.496(5) 1 calc R U P A 1
C3_1 C 0.4665(7) 0.0093(6) 0.1186(6) 0.054(2) Uani 0.496(5) 1 d D U P A 1
H3A_1 H 0.493700 0.016201 0.063982 0.081 Uiso 0.496(5) 1 calc R U P A 1
H3B_1 H 0.372966 -0.007470 0.088508 0.081 Uiso 0.496(5) 1 calc R U P A 1
H3C_1 H 0.495257 -0.050413 0.142752 0.081 Uiso 0.496(5) 1 calc R U P A 1
C1_2 C 0.5220(6) 0.0343(5) 0.2359(5) 0.0341(16) Uani 0.504(5) 1 d D U P A 2
H1_2 H 0.468369 -0.036835 0.188607 0.041 Uiso 0.504(5) 1 calc R U P A 2
O1_2 O 0.598(2) 0.041(2) 0.3250(15) 0.031(3) Uani 0.504(5) 1 d D U P A 2
N1_2 N 0.5084(16) 0.1182(9) 0.1994(8) 0.034(3) Uani 0.504(5) 1 d D U P A 2
C2_2 C 0.4137(7) 0.1030(7) 0.0930(5) 0.056(2) Uani 0.504(5) 1 d D U P A 2
H2A_2 H 0.351897 0.145458 0.098042 0.084 Uiso 0.504(5) 1 calc R U P A 2
H2B_2 H 0.368983 0.024580 0.055459 0.084 Uiso 0.504(5) 1 calc R U P A 2
H2C_2 H 0.456288 0.128769 0.053796 0.084 Uiso 0.504(5) 1 calc R U P A 2
C3_2 C 0.5830(6) 0.2297(5) 0.2682(6) 0.0422(18) Uani 0.504(5) 1 d D U P A 2
H3A_2 H 0.525750 0.278275 0.267623 0.063 Uiso 0.504(5) 1 calc R U P A 2
H3B_2 H 0.643305 0.255635 0.242467 0.063 Uiso 0.504(5) 1 calc R U P A 2
H3C_2 H 0.630414 0.230631 0.340959 0.063 Uiso 0.504(5) 1 calc R U P A 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
C1 N2 1.340(3) . ?
C1 C2 1.392(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(4) . ?
C2 H2 0.9500 . ?
C3 N1 1.351(3) . ?
C3 H3 0.9500 . ?
C4 N4 1.338(3) . ?
C4 C5 1.385(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(4) . ?
C5 H5 0.9500 . ?
C6 N3 1.346(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.401(4) . ?
C7 C12 1.405(4) . ?
C7 B2 1.620(4) . ?
C8 C9 1.387(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(4) . ?
C10 C13 1.509(4) . ?
C11 C12 1.386(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N5 1.363(3) . ?
C14 C15 1.389(4) . ?
C14 B2 1.633(4) . ?
C15 C16 1.372(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(4) . ?
C17 H17 0.9500 . ?
C18 N5 1.367(3) . ?
C18 B1 1.632(4) . ?
C19 C20 1.398(4) . ?
C19 C24 1.402(4) . ?
C19 B1 1.611(4) . ?
C20 C21 1.388(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(4) . ?
C22 C25 1.509(4) . ?
C23 C24 1.386(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 N7 1.333(3) . ?
C26 C27 1.388(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.377(4) . ?
C27 H27 0.9500 . ?
C28 N6 1.347(3) . ?
C28 H28 0.9500 . ?
C29 N9 1.342(3) . ?
C29 C30 1.382(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.375(4) . ?
C30 H30 0.9500 . ?
C31 N8 1.346(3) . ?
C31 H31 0.9500 . ?
C32 C32 1.335(5) 2_776 ?
C32 Mo1 1.864(3) . ?
C33 O2 1.226(4) . ?
C33 N10 1.328(4) . ?
C33 H33 0.9500 . ?
C34 N10 1.439(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 N10 1.447(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
B1 N8 1.579(4) . ?
B1 N6 1.579(4) . ?
B2 N3 1.585(4) . ?
B2 N1 1.586(4) . ?
Mo1 N2 2.139(2) . ?
Mo1 N7 2.143(2) . ?
Mo1 N4 2.177(2) . ?
Mo1 N9 2.179(2) . ?
Mo1 N5 2.301(2) . ?
N1 N2 1.374(3) . ?
N3 N4 1.377(3) . ?
N6 N7 1.368(3) . ?
N8 N9 1.370(3) . ?
C1_1 O1_1 1.229(16) . ?
C1_1 N1_1 1.339(10) . ?
C1_1 H1_1 0.9500 . ?
N1_1 C3_1 1.444(11) . ?
N1_1 C2_1 1.444(10) . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
C3_1 H3C_1 0.9800 . ?
C1_2 O1_2 1.224(16) . ?
C1_2 N1_2 1.335(10) . ?
C1_2 H1_2 0.9500 . ?
N1_2 C3_2 1.449(11) . ?
N1_2 C2_2 1.452(10) . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 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
N2 C1 C2 110.5(2) . . ?
N2 C1 H1 124.8 . . ?
C2 C1 H1 124.8 . . ?
C3 C2 C1 104.8(2) . . ?
C3 C2 H2 127.6 . . ?
C1 C2 H2 127.6 . . ?
N1 C3 C2 109.3(2) . . ?
N1 C3 H3 125.4 . . ?
C2 C3 H3 125.4 . . ?
N4 C4 C5 110.5(2) . . ?
N4 C4 H4 124.8 . . ?
C5 C4 H4 124.8 . . ?
C4 C5 C6 105.0(2) . . ?
C4 C5 H5 127.5 . . ?
C6 C5 H5 127.5 . . ?
N3 C6 C5 108.9(2) . . ?
N3 C6 H6 125.5 . . ?
C5 C6 H6 125.5 . . ?
C8 C7 C12 115.0(2) . . ?
C8 C7 B2 125.2(2) . . ?
C12 C7 B2 119.2(2) . . ?
C9 C8 C7 122.4(2) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C8 C9 C10 121.5(3) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C11 C10 C9 117.1(2) . . ?
C11 C10 C13 121.1(2) . . ?
C9 C10 C13 121.8(3) . . ?
C12 C11 C10 121.1(2) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C7 122.8(2) . . ?
C11 C12 H12 118.6 . . ?
C7 C12 H12 118.6 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C14 C15 119.2(2) . . ?
N5 C14 B2 119.5(2) . . ?
C15 C14 B2 120.9(2) . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 119.0(3) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
N5 C18 C17 119.1(2) . . ?
N5 C18 B1 118.9(2) . . ?
C17 C18 B1 121.5(2) . . ?
C20 C19 C24 115.0(2) . . ?
C20 C19 B1 122.5(2) . . ?
C24 C19 B1 121.9(2) . . ?
C21 C20 C19 122.8(3) . . ?
C21 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
C22 C21 C20 121.3(3) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 117.1(3) . . ?
C21 C22 C25 121.2(3) . . ?
C23 C22 C25 121.6(3) . . ?
C24 C23 C22 121.3(3) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C19 122.5(3) . . ?
C23 C24 H24 118.8 . . ?
C19 C24 H24 118.8 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N7 C26 C27 109.9(3) . . ?
N7 C26 H26 125.1 . . ?
C27 C26 H26 125.1 . . ?
C28 C27 C26 105.2(2) . . ?
C28 C27 H27 127.4 . . ?
C26 C27 H27 127.4 . . ?
N6 C28 C27 109.0(2) . . ?
N6 C28 H28 125.5 . . ?
C27 C28 H28 125.5 . . ?
N9 C29 C30 110.0(2) . . ?
N9 C29 H29 125.0 . . ?
C30 C29 H29 125.0 . . ?
C31 C30 C29 105.4(2) . . ?
C31 C30 H30 127.3 . . ?
C29 C30 H30 127.3 . . ?
N8 C31 C30 108.9(2) . . ?
N8 C31 H31 125.6 . . ?
C30 C31 H31 125.6 . . ?
C32 C32 Mo1 172.3(3) 2_776 . ?
O2 C33 N10 125.3(3) . . ?
O2 C33 H33 117.4 . . ?
N10 C33 H33 117.4 . . ?
N10 C34 H34A 109.5 . . ?
N10 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N10 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N10 C35 H35A 109.5 . . ?
N10 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N10 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N8 B1 N6 106.2(2) . . ?
N8 B1 C19 113.1(2) . . ?
N6 B1 C19 106.1(2) . . ?
N8 B1 C18 103.2(2) . . ?
N6 B1 C18 112.1(2) . . ?
C19 B1 C18 115.8(2) . . ?
N3 B2 N1 105.7(2) . . ?
N3 B2 C7 114.5(2) . . ?
N1 B2 C7 106.5(2) . . ?
N3 B2 C14 103.6(2) . . ?
N1 B2 C14 112.4(2) . . ?
C7 B2 C14 113.9(2) . . ?
C32 Mo1 N2 101.10(10) . . ?
C32 Mo1 N7 98.80(10) . . ?
N2 Mo1 N7 93.75(8) . . ?
C32 Mo1 N4 92.60(10) . . ?
N2 Mo1 N4 82.67(8) . . ?
N7 Mo1 N4 168.51(8) . . ?
C32 Mo1 N9 89.92(10) . . ?
N2 Mo1 N9 168.88(8) . . ?
N7 Mo1 N9 83.01(8) . . ?
N4 Mo1 N9 98.44(8) . . ?
C32 Mo1 N5 173.46(10) . . ?
N2 Mo1 N5 84.58(8) . . ?
N7 Mo1 N5 83.93(8) . . ?
N4 Mo1 N5 84.87(8) . . ?
N9 Mo1 N5 84.50(8) . . ?
C3 N1 N2 108.6(2) . . ?
C3 N1 B2 128.7(2) . . ?
N2 N1 B2 122.6(2) . . ?
C1 N2 N1 106.8(2) . . ?
C1 N2 Mo1 133.41(18) . . ?
N1 N2 Mo1 119.77(16) . . ?
C6 N3 N4 108.7(2) . . ?
C6 N3 B2 132.8(2) . . ?
N4 N3 B2 118.3(2) . . ?
C4 N4 N3 106.9(2) . . ?
C4 N4 Mo1 130.47(18) . . ?
N3 N4 Mo1 122.64(15) . . ?
C14 N5 C18 121.1(2) . . ?
C14 N5 Mo1 117.15(16) . . ?
C18 N5 Mo1 117.40(16) . . ?
C28 N6 N7 108.4(2) . . ?
C28 N6 B1 128.4(2) . . ?
N7 N6 B1 123.0(2) . . ?
C26 N7 N6 107.6(2) . . ?
C26 N7 Mo1 132.82(19) . . ?
N6 N7 Mo1 119.60(16) . . ?
C31 N8 N9 108.8(2) . . ?
C31 N8 B1 132.1(2) . . ?
N9 N8 B1 118.9(2) . . ?
C29 N9 N8 106.9(2) . . ?
C29 N9 Mo1 130.63(18) . . ?
N8 N9 Mo1 122.45(16) . . ?
C33 N10 C34 120.9(3) . . ?
C33 N10 C35 120.6(3) . . ?
C34 N10 C35 118.5(3) . . ?
O1_1 C1_1 N1_1 123.7(13) . . ?
O1_1 C1_1 H1_1 118.1 . . ?
N1_1 C1_1 H1_1 118.1 . . ?
C1_1 N1_1 C3_1 121.0(8) . . ?
C1_1 N1_1 C2_1 121.4(9) . . ?
C3_1 N1_1 C2_1 117.4(8) . . ?
N1_1 C2_1 H2A_1 109.5 . . ?
N1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
N1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
N1_1 C3_1 H3A_1 109.5 . . ?
N1_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
N1_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
O1_2 C1_2 N1_2 125.6(13) . . ?
O1_2 C1_2 H1_2 117.2 . . ?
N1_2 C1_2 H1_2 117.2 . . ?
C1_2 N1_2 C3_2 120.4(8) . . ?
C1_2 N1_2 C2_2 121.9(9) . . ?
C3_2 N1_2 C2_2 117.6(8) . . ?
N1_2 C2_2 H2A_2 109.5 . . ?
N1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
N1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
N1_2 C3_2 H3A_2 109.5 . . ?
N1_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
N1_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?

_refine_diff_density_max         0.788
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_cu_20260313hdmocch2mo_0m
_database_code_depnum_ccdc_archive 'CCDC 2552065'
loop_
_audit_author_name
_audit_author_address
'Wen Zhou'
;University of Calgary
Canada
;
_audit_update_record             
;
2026-06-16 deposited with the CCDC.	2026-06-19 downloaded from the CCDC.
;
_audit_creation_date             2026-06-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2026.05.24 svn.rec792b02 for OlexSys, GUI svn.r7575)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H60 B4 Mo2 N18, 8(C4 H8 O)'
_chemical_formula_sum            'C96 H124 B4 Mo2 N18 O8'
_chemical_formula_weight         1893.24
_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 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   12.0032(2)
_cell_length_b                   19.1284(3)
_cell_length_c                   21.2140(4)
_cell_angle_alpha                79.0610(10)
_cell_angle_beta                 88.1770(10)
_cell_angle_gamma                87.993(2)
_cell_volume                     4777.77(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8440
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.20
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.821
_exptl_absorpt_coefficient_mu    2.663
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0931 before and 0.0823 after correction.
The Ratio of minimum to maximum transmission is 0.8810.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1988
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 1.00 0.0150
0.00 1.00 -1.00 0.0210
-1.00 1.00 1.00 0.0320
1.00 -1.00 -1.00 0.0250
1.00 1.00 1.00 0.0260
-1.00 -1.00 -1.00 0.0280
0.00 -1.00 -1.00 0.0100
0.00 1.00 1.00 0.0050

_exptl_crystal_size_max          0.077
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.031
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1264
_diffrn_reflns_av_unetI/netI     0.1021
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            57250
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        66.591
_diffrn_reflns_theta_max         66.591
_diffrn_reflns_theta_min         2.122
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           0.65
_diffrn_source_power             0.0291135
_diffrn_source_voltage           44.79
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10879
_reflns_number_total             16281
_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       ?
_computing_data_collection       'Bruker APEX3 Bruker-AXS'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1480
_refine_ls_number_reflns         16281
_refine_ls_number_restraints     1529
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      1.001
_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)+(0.0875P)²+1.5939P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1755
_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. Restrained distances
 C96-C94 = C83-C81 = C90A-C89A = C90A-C91A = O11A-C89A = C92A-O11A = C103-O15
 2.2 with sigma of 0.02
 C81-C83 = C117-C114
 2.2 with sigma of 0.01
 C98-C101 = C99-O14 = C108-C106 = C118-C120
 2.2 with sigma of 0.02
 C83-O10 = C94-O12 = O14-C101 = O15-C105 = O16-C109 = O18-C117 = O18-C114
 1.54 with sigma of 0.02
 C83-C81 = C98-C99 = C100-C101 = C95-C94 = C102-C103 = C104-C103 = C115-C114 =
 C119-C120
 1.5 with sigma of 0.02
 C106-C107 = C107-C108 = C108-C109 = C111-C112 = C112-C113 = C117-C116 = C73-C74
 1.5 with sigma of 0.02
 O11A-C90A = O11A-C91A
 1.54 with sigma of 0.02
 C89A-C91A = C89A-C92A = C92A-C90A
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O12 \\sim C94 \\sim C95 \\sim C96 \\sim C97 \\sim O14 \\sim C98 \\sim C99 \\sim
C100 \\sim C101 \\sim C106 \\sim C107 \\sim C108 \\sim C109 \\sim O16: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O10 \\sim C80 \\sim C81 \\sim C82 \\sim C83 \\sim O15 \\sim C102 \\sim C103
\\sim C104 \\sim C105: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O6 \\sim C65 \\sim C66 \\sim C67 \\sim C85 \\sim O17 \\sim C110 \\sim C111
\\sim C112 \\sim C113: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O13 \\sim C84 \\sim C86 \\sim C87 \\sim C88 \\sim C114 \\sim C115 \\sim C116
\\sim C117 \\sim O18: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
O8 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim O13 \\sim O8 \\sim O19 \\sim
C118 \\sim C119 \\sim C120 \\sim C121: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
O11A \\sim O11B \\sim C92A \\sim C92B \\sim C89B \\sim C89A \\sim C90A \\sim
C90B \\sim C91A \\sim C91B: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(O12) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C96)
\\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(C98) \\sim Ueq,
Uanis(C99) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C106)
\\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C109) \\sim Ueq,
Uanis(O16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O10) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C82)
\\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(C102) \\sim Ueq,
Uanis(C103) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C105) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C67)
\\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(C110) \\sim Ueq,
Uanis(C111) \\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(C113) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O13) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C87)
\\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C114) \\sim Ueq, Uanis(C115) \\sim Ueq,
Uanis(C116) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(O18) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74)
\\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O8) \\sim Ueq,
Uanis(O19) \\sim Ueq, Uanis(C118) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(C120)
\\sim Ueq, Uanis(C121) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O11A) \\sim Ueq, Uanis(C91A) \\sim Ueq, Uanis(C90A) \\sim Ueq,
Uanis(C89A) \\sim Ueq, Uanis(C92A) \\sim Ueq, Uanis(C92B) \\sim Ueq,
Uanis(C89B) \\sim Ueq, Uanis(C90B) \\sim Ueq, Uanis(C91B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Others
 1*[Sof(O12)+Sof(C94)+Sof(H94A)+Sof(H94B)+Sof(C95)+Sof(H95A)+Sof(H95B)+
 Sof(C96)+Sof(H96A)+Sof(H96B)+Sof(C97)+Sof(H97A)+Sof(H97B)]+1*[Sof(O14)+
 Sof(C98)+Sof(H98A)+Sof(H98B)+Sof(C99)+Sof(H99A)+Sof(H99B)+Sof(C100)+Sof(H10Q)+
 Sof(H10R)+Sof(C101)+Sof(H10S)+Sof(H10T)]+1*[Sof(O16)+Sof(C106)+Sof(H10A)+
 Sof(H10B)+Sof(C107)+Sof(H10C)+Sof(H10D)+Sof(C108)+Sof(H10E)+Sof(H10F)+
 Sof(C109)+Sof(H10G)+Sof(H10H)]=1 with esd of 0
 Sof(O12)=Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(C96)=
 Sof(H96A)=Sof(H96B)=Sof(C97)=Sof(H97A)=Sof(H97B)=FVAR(1)
 Sof(O15)=Sof(C102)=Sof(H10I)=Sof(H10J)=Sof(C103)=Sof(H10K)=Sof(H10L)=
 Sof(C104)=Sof(H10M)=Sof(H10N)=Sof(C105)=Sof(H10O)=Sof(H10P)=1-FVAR(2)
 Sof(O10)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(C82)=
 Sof(H82A)=Sof(H82B)=Sof(C83)=Sof(H83A)=Sof(H83B)=FVAR(2)
 Sof(O11B)=Sof(C89B)=Sof(H89A)=Sof(H89B)=Sof(C90B)=Sof(H90A)=Sof(H90B)=
 Sof(C91B)=Sof(H91A)=Sof(H91B)=Sof(C92B)=Sof(H92A)=Sof(H92B)=1-FVAR(3)
 Sof(O11A)=Sof(C91A)=Sof(H91C)=Sof(H91D)=Sof(C90A)=Sof(H90C)=Sof(H90D)=
 Sof(C89A)=Sof(H89C)=Sof(H89D)=Sof(C92A)=Sof(H92C)=Sof(H92D)=FVAR(3)
 Sof(O14)=Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(C100)=
 Sof(H10Q)=Sof(H10R)=Sof(C101)=Sof(H10S)=Sof(H10T)=FVAR(4)
 Sof(O16)=Sof(C106)=Sof(H10A)=Sof(H10B)=Sof(C107)=Sof(H10C)=Sof(H10D)=
 Sof(C108)=Sof(H10E)=Sof(H10F)=Sof(C109)=Sof(H10G)=Sof(H10H)=FVAR(5)
 Sof(O17)=Sof(C110)=Sof(H11M)=Sof(H11N)=Sof(C111)=Sof(H11O)=Sof(H11P)=
 Sof(C112)=Sof(H11Q)=Sof(H11R)=Sof(C113)=Sof(H11S)=Sof(H11T)=1-FVAR(6)
 Sof(O6)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(C67)=
 Sof(H67A)=Sof(H67B)=Sof(C85)=Sof(H85A)=Sof(H85B)=FVAR(6)
 Sof(O18)=Sof(C114)=Sof(H11E)=Sof(H11F)=Sof(C115)=Sof(H11G)=Sof(H11H)=
 Sof(C116)=Sof(H11I)=Sof(H11J)=Sof(C117)=Sof(H11K)=Sof(H11L)=1-FVAR(7)
 Sof(O13)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(C87)=
 Sof(H87A)=Sof(H87B)=Sof(C88)=Sof(H88A)=Sof(H88B)=FVAR(7)
 Sof(O19)=Sof(C118)=Sof(H11A)=Sof(H11B)=Sof(C119)=Sof(H11C)=Sof(H11D)=
 Sof(C120)=Sof(H12A)=Sof(H12B)=Sof(C121)=Sof(H12C)=Sof(H12D)=1-FVAR(8)
 Sof(O8)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(C74)=
 Sof(H74A)=Sof(H74B)=Sof(C75)=Sof(H75A)=Sof(H75B)=FVAR(8)
5.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B), C85(H85A,
 H85B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B),
 C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B),
  C77(H77A,H77B), C78(H78A,H78B), C79(H79A,H79B), C118(H11A,H11B), C119(H11C,
 H11D), C120(H12A,H12B), C121(H12C,H12D), C114(H11E,H11F), C115(H11G,H11H),
 C116(H11I,H11J), C117(H11K,H11L), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,
 H82B), C83(H83A,H83B), C84(H84A,H84B), C86(H86A,H86B), C87(H87A,H87B),
 C88(H88A,H88B), C110(H11M,H11N), C111(H11O,H11P), C112(H11Q,H11R), C113(H11S,
 H11T), C106(H10A,H10B), C107(H10C,H10D), C108(H10E,H10F), C109(H10G,H10H),
 C89B(H89A,H89B), C90B(H90A,H90B), C91B(H91A,H91B), C92B(H92A,H92B), C102(H10I,
 H10J), C103(H10K,H10L), C104(H10M,H10N), C105(H10O,H10P), C94(H94A,H94B),
 C95(H95A,H95B), C96(H96A,H96B), C97(H97A,H97B), C98(H98A,H98B), C99(H99A,H99B),
  C100(H10Q,H10R), C101(H10S,H10T), C91A(H91C,H91D), C90A(H90C,H90D), C89A(H89C,
 H89D), C92A(H92C,H92D)
5.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C27(H27), C29(H29), C30(H30), C15(H15), C16(H16), C17(H17),
 C12(H12), C13(H13), C14(H14), C4(H4), C3(H3), C2(H2), C8(H8), C7(H7), C6(H6),
 C9(H9), C10(H10), C11(H11), C45(H45), C46(H46), C47(H47), C23(H23), C22(H22),
 C20(H20), C19(H19), C42(H42), C43(H43), C44(H44), C41(H41), C40(H40), C39(H39),
  C48(H48), C49(H49), C50(H50), C35(H35), C36(H36), C37(H37), C63(H63),
 C62(H62), C60(H60), C59(H59), C52(H52), C53(H53), C55(H55), C56(H56)
5.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C24(H24A,H24B,H24C), C64(H64A,H64B,H64C), C57(H57A,H57B,
 H57C)
;
_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
Mo1 Mo 0.58593(4) 0.19719(2) 0.23974(2) 0.03122(12) Uani 1 1 d . . . . .
Mo2 Mo 0.47506(4) 0.30829(2) 0.41406(2) 0.03400(13) Uani 1 1 d . . . . .
O7 O 0.7491(6) 0.4675(3) 0.0145(3) 0.0853(19) Uani 1 1 d . . . . .
O9 O 0.5696(6) 0.6623(5) 0.0911(4) 0.106(2) Uani 1 1 d . . . . .
N1 N 0.5912(4) 0.1689(2) 0.1361(2) 0.0330(10) Uani 1 1 d . . . . .
N2 N 0.4209(4) 0.1592(2) 0.2407(2) 0.0351(10) Uani 1 1 d . . . . .
N3 N 0.3541(4) 0.1808(2) 0.1892(2) 0.0349(10) Uani 1 1 d . . . . .
N4 N 0.5102(4) 0.2978(2) 0.1925(2) 0.0330(10) Uani 1 1 d . . . . .
N5 N 0.4378(4) 0.3020(2) 0.1432(2) 0.0335(10) Uani 1 1 d . . . . .
N6 N 0.7580(4) 0.2256(2) 0.2163(2) 0.0342(10) Uani 1 1 d . . . . .
N7 N 0.8281(4) 0.1856(2) 0.1836(2) 0.0345(10) Uani 1 1 d . . . . .
N8 N 0.6583(4) 0.0934(2) 0.2668(2) 0.0365(10) Uani 1 1 d . . . . .
N9 N 0.7365(4) 0.0673(2) 0.2279(2) 0.0352(10) Uani 1 1 d . . . . .
N10 N 0.3819(4) 0.3927(2) 0.4553(2) 0.0326(10) Uani 1 1 d . . . . .
N11 N 0.3617(4) 0.2357(2) 0.4665(2) 0.0387(11) Uani 1 1 d . . . . .
N12 N 0.3280(4) 0.2438(3) 0.5272(2) 0.0404(11) Uani 1 1 d . . . . .
N13 N 0.5646(4) 0.2911(3) 0.5036(2) 0.0401(11) Uani 1 1 d . . . . .
N14 N 0.5082(4) 0.2891(3) 0.5612(2) 0.0381(11) Uani 1 1 d . . . . .
N15 N 0.5767(4) 0.3910(3) 0.3609(2) 0.0387(11) Uani 1 1 d . . . . .
N16 N 0.5301(4) 0.4561(3) 0.3330(2) 0.0381(11) Uani 1 1 d . . . . .
N17 N 0.3680(4) 0.3374(2) 0.3351(2) 0.0347(10) Uani 1 1 d . . . . .
N18 N 0.3436(4) 0.4081(2) 0.3140(2) 0.0343(10) Uani 1 1 d . . . . .
C1 C 0.5075(5) 0.1964(3) 0.0956(3) 0.0336(11) Uani 1 1 d . . . . .
C25 C 0.8867(5) 0.0676(3) 0.1412(3) 0.0391(13) Uani 1 1 d . . . . .
C26 C 0.8698(6) 0.0201(3) 0.0992(3) 0.0468(15) Uani 1 1 d . . . . .
H26 H 0.798091 0.018603 0.081950 0.056 Uiso 1 1 calc R U . . .
C27 C 0.9549(6) -0.0245(3) 0.0824(3) 0.0507(16) Uani 1 1 d . . . . .
H27 H 0.940351 -0.055060 0.053350 0.061 Uiso 1 1 calc R U . . .
C28 C 1.0612(6) -0.0255(3) 0.1073(3) 0.0459(15) Uani 1 1 d . . . . .
C29 C 1.0789(6) 0.0196(4) 0.1499(3) 0.0494(15) Uani 1 1 d . . . . .
H29 H 1.150353 0.020487 0.167656 0.059 Uiso 1 1 calc R U . . .
C30 C 0.9930(5) 0.0633(3) 0.1667(3) 0.0419(13) Uani 1 1 d . . . . .
H30 H 1.007289 0.092066 0.197249 0.050 Uiso 1 1 calc R U . . .
C15 C 0.6396(6) 0.0396(3) 0.3164(3) 0.0480(15) Uani 1 1 d . . . . .
H15 H 0.589720 0.042801 0.351465 0.058 Uiso 1 1 calc R U . . .
C16 C 0.7014(7) -0.0206(4) 0.3103(4) 0.060(2) Uani 1 1 d . . . . .
H16 H 0.701413 -0.065659 0.338302 0.072 Uiso 1 1 calc R U . . .
C17 C 0.7638(6) -0.0008(3) 0.2540(3) 0.0486(15) Uani 1 1 d . . . . .
H17 H 0.817057 -0.030386 0.236705 0.058 Uiso 1 1 calc R U . . .
C31 C 1.1540(7) -0.0740(4) 0.0883(4) 0.069(2) Uani 1 1 d . . . . .
H31A H 1.122261 -0.117874 0.080168 0.104 Uiso 1 1 calc R U . . .
H31B H 1.207119 -0.085747 0.123127 0.104 Uiso 1 1 calc R U . . .
H31C H 1.192572 -0.049682 0.049253 0.104 Uiso 1 1 calc R U . . .
C12 C 0.8125(5) 0.2838(3) 0.2190(3) 0.0425(14) Uani 1 1 d . . . . .
H12 H 0.784759 0.320724 0.240071 0.051 Uiso 1 1 calc R U . . .
C13 C 0.9153(5) 0.2842(3) 0.1872(3) 0.0433(14) Uani 1 1 d . . . . .
H13 H 0.969400 0.320149 0.181748 0.052 Uiso 1 1 calc R U . . .
C14 C 0.9212(5) 0.2218(3) 0.1658(3) 0.0408(13) Uani 1 1 d . . . . .
H14 H 0.982077 0.206038 0.141764 0.049 Uiso 1 1 calc R U . . .
C5 C 0.6891(5) 0.1425(3) 0.1139(3) 0.0341(12) Uani 1 1 d . . . . .
C4 C 0.7058(5) 0.1480(3) 0.0473(3) 0.0399(13) Uani 1 1 d . . . . .
H4 H 0.773276 0.129866 0.031087 0.048 Uiso 1 1 calc R U . . .
C3 C 0.6246(5) 0.1795(3) 0.0050(3) 0.0444(14) Uani 1 1 d . . . . .
H3 H 0.637541 0.185450 -0.040054 0.053 Uiso 1 1 calc R U . . .
C2 C 0.5255(5) 0.2021(3) 0.0295(3) 0.0408(13) Uani 1 1 d . . . . .
H2 H 0.468172 0.221837 0.000992 0.049 Uiso 1 1 calc R U . . .
C8 C 0.2523(5) 0.1525(4) 0.2024(3) 0.0491(15) Uani 1 1 d . . . . .
H8 H 0.190653 0.159991 0.174707 0.059 Uiso 1 1 calc R U . . .
C7 C 0.2535(6) 0.1109(4) 0.2629(3) 0.0518(16) Uani 1 1 d . . . . .
H7 H 0.194042 0.084062 0.284846 0.062 Uiso 1 1 calc R U . . .
C6 C 0.3596(5) 0.1164(3) 0.2850(3) 0.0435(14) Uani 1 1 d . . . . .
H6 H 0.385384 0.093080 0.325797 0.052 Uiso 1 1 calc R U . . .
C9 C 0.5319(5) 0.3645(3) 0.1963(3) 0.0397(13) Uani 1 1 d . . . . .
H9 H 0.577661 0.377730 0.227555 0.048 Uiso 1 1 calc R U . . .
C10 C 0.4786(5) 0.4123(3) 0.1482(3) 0.0405(13) Uani 1 1 d . . . . .
H10 H 0.481714 0.462828 0.139643 0.049 Uiso 1 1 calc R U . . .
C11 C 0.4207(5) 0.3706(3) 0.1159(3) 0.0400(13) Uani 1 1 d . . . . .
H11 H 0.375555 0.387474 0.079892 0.048 Uiso 1 1 calc R U . . .
C32 C 0.5817(4) 0.2150(3) 0.3201(2) 0.0315(11) Uani 1 1 d . . . . .
C33 C 0.5807(7) 0.2237(4) 0.3854(3) 0.0575(18) Uani 1 1 d . . . . .
H33A H 0.658331 0.231613 0.396227 0.069 Uiso 1 1 calc R U . . .
H33B H 0.558369 0.178034 0.412431 0.069 Uiso 1 1 calc R U . . .
C45 C 0.3064(7) 0.1810(4) 0.4533(3) 0.0551(18) Uani 1 1 d . . . . .
H45 H 0.315461 0.162878 0.414697 0.066 Uiso 1 1 calc R U . . .
C46 C 0.2334(8) 0.1540(4) 0.5040(4) 0.067(2) Uani 1 1 d . . . . .
H46 H 0.183047 0.116340 0.506482 0.081 Uiso 1 1 calc R U . . .
C47 C 0.2510(7) 0.1943(4) 0.5493(4) 0.0580(18) Uani 1 1 d . . . . .
H47 H 0.214607 0.188477 0.590331 0.070 Uiso 1 1 calc R U . . .
C18 C 0.2894(5) 0.2429(3) 0.0789(3) 0.0392(13) Uani 1 1 d . . . . .
C23 C 0.2072(5) 0.2958(3) 0.0799(3) 0.0439(14) Uani 1 1 d . . . . .
H23 H 0.217844 0.331683 0.104363 0.053 Uiso 1 1 calc R U . . .
C22 C 0.1084(5) 0.2973(4) 0.0453(3) 0.0530(17) Uani 1 1 d . . . . .
H22 H 0.054048 0.334284 0.046842 0.064 Uiso 1 1 calc R U . . .
C21 C 0.0889(5) 0.2465(4) 0.0095(3) 0.0491(16) Uani 1 1 d . . . . .
C20 C 0.1692(6) 0.1926(4) 0.0099(3) 0.0538(17) Uani 1 1 d . . . . .
H20 H 0.157037 0.155855 -0.013406 0.065 Uiso 1 1 calc R U . . .
C19 C 0.2667(6) 0.1909(4) 0.0433(3) 0.0505(16) Uani 1 1 d . . . . .
H19 H 0.319877 0.153161 0.042006 0.061 Uiso 1 1 calc R U . . .
C42 C 0.3044(5) 0.3003(4) 0.3014(3) 0.0432(14) Uani 1 1 d . . . . .
H42 H 0.304933 0.249837 0.306345 0.052 Uiso 1 1 calc R U . . .
C43 C 0.2397(5) 0.3466(4) 0.2592(3) 0.0473(15) Uani 1 1 d . . . . .
H43 H 0.187581 0.335032 0.230235 0.057 Uiso 1 1 calc R U . . .
C44 C 0.2672(5) 0.4143(4) 0.2681(3) 0.0426(14) Uani 1 1 d . . . . .
H44 H 0.236696 0.457969 0.245272 0.051 Uiso 1 1 calc R U . . .
C41 C 0.6119(5) 0.4992(4) 0.3073(3) 0.0469(15) Uani 1 1 d . . . . .
H41 H 0.602046 0.547233 0.285825 0.056 Uiso 1 1 calc R U . . .
C40 C 0.7130(5) 0.4625(4) 0.3169(3) 0.0533(17) Uani 1 1 d . . . . .
H40 H 0.784950 0.479676 0.303665 0.064 Uiso 1 1 calc R U . . .
C39 C 0.6869(5) 0.3960(4) 0.3499(3) 0.0466(15) Uani 1 1 d . . . . .
H39 H 0.739983 0.358525 0.363081 0.056 Uiso 1 1 calc R U . . .
C48 C 0.6745(5) 0.2878(3) 0.5162(3) 0.0453(15) Uani 1 1 d . . . . .
H48 H 0.733233 0.286707 0.485340 0.054 Uiso 1 1 calc R U . . .
C49 C 0.6886(6) 0.2861(3) 0.5811(3) 0.0488(15) Uani 1 1 d . . . . .
H49 H 0.757309 0.284475 0.602404 0.059 Uiso 1 1 calc R U . . .
C50 C 0.5843(6) 0.2874(3) 0.6080(3) 0.0450(15) Uani 1 1 d . . . . .
H50 H 0.567284 0.287208 0.652066 0.054 Uiso 1 1 calc R U . . .
C34 C 0.3770(4) 0.4597(3) 0.4186(3) 0.0340(12) Uani 1 1 d . . . . .
C35 C 0.3608(5) 0.5177(3) 0.4489(3) 0.0369(12) Uani 1 1 d . . . . .
H35 H 0.359971 0.564574 0.423944 0.044 Uiso 1 1 calc R U . . .
C36 C 0.3460(5) 0.5084(3) 0.5144(3) 0.0407(13) Uani 1 1 d . . . . .
H36 H 0.337800 0.548323 0.534976 0.049 Uiso 1 1 calc R U . . .
C37 C 0.3434(5) 0.4403(3) 0.5495(3) 0.0362(12) Uani 1 1 d . . . . .
H37 H 0.329181 0.432850 0.594580 0.043 Uiso 1 1 calc R U . . .
C38 C 0.3614(5) 0.3822(3) 0.5196(3) 0.0342(12) Uani 1 1 d . . . . .
C58 C 0.3220(6) 0.2863(3) 0.6329(3) 0.0423(14) Uani 1 1 d . . . . .
C63 C 0.3594(7) 0.2290(4) 0.6798(3) 0.0592(19) Uani 1 1 d . . . . .
H63 H 0.429162 0.206056 0.673295 0.071 Uiso 1 1 calc R U . . .
C62 C 0.2960(8) 0.2048(4) 0.7364(3) 0.066(2) Uani 1 1 d . . . . .
H62 H 0.324096 0.165987 0.767146 0.079 Uiso 1 1 calc R U . . .
C61 C 0.1957(8) 0.2357(4) 0.7479(3) 0.063(2) Uani 1 1 d . . . . .
C60 C 0.1579(7) 0.2919(4) 0.7027(4) 0.063(2) Uani 1 1 d . . . . .
H60 H 0.087997 0.314200 0.709991 0.076 Uiso 1 1 calc R U . . .
C59 C 0.2187(6) 0.3171(4) 0.6467(3) 0.0487(15) Uani 1 1 d . . . . .
H59 H 0.189386 0.356369 0.616923 0.058 Uiso 1 1 calc R U . . .
C24 C -0.0190(6) 0.2477(5) -0.0265(4) 0.068(2) Uani 1 1 d . . . . .
H24A H -0.077384 0.225004 0.002907 0.102 Uiso 1 1 calc R U . . .
H24B H -0.007148 0.221697 -0.061912 0.102 Uiso 1 1 calc R U . . .
H24C H -0.041840 0.297113 -0.043769 0.102 Uiso 1 1 calc R U . . .
C51 C 0.3545(5) 0.5429(3) 0.2984(3) 0.0395(13) Uani 1 1 d . . . . .
C52 C 0.2610(6) 0.5802(4) 0.3157(3) 0.0467(15) Uani 1 1 d . . . . .
H52 H 0.224781 0.562933 0.355814 0.056 Uiso 1 1 calc R U . . .
C53 C 0.2177(6) 0.6409(4) 0.2779(3) 0.0546(17) Uani 1 1 d . . . . .
H53 H 0.153799 0.664327 0.292737 0.066 Uiso 1 1 calc R U . . .
C54 C 0.2655(7) 0.6686(4) 0.2185(3) 0.0542(17) Uani 1 1 d . . . . .
C55 C 0.3554(7) 0.6312(4) 0.1986(3) 0.0570(18) Uani 1 1 d . . . . .
H55 H 0.388104 0.647258 0.157238 0.068 Uiso 1 1 calc R U . . .
C56 C 0.3999(6) 0.5704(4) 0.2373(3) 0.0490(15) Uani 1 1 d . . . . .
H56 H 0.463041 0.546670 0.221914 0.059 Uiso 1 1 calc R U . . .
C64 C 0.1265(9) 0.2070(5) 0.8081(4) 0.092(3) Uani 1 1 d . . . . .
H64A H 0.079922 0.168815 0.799835 0.138 Uiso 1 1 calc R U . . .
H64B H 0.078828 0.245494 0.819669 0.138 Uiso 1 1 calc R U . . .
H64C H 0.176282 0.188227 0.843466 0.138 Uiso 1 1 calc R U . . .
C57 C 0.2212(9) 0.7363(4) 0.1768(4) 0.081(3) Uani 1 1 d . . . . .
H57A H 0.268577 0.775909 0.180621 0.121 Uiso 1 1 calc R U . . .
H57B H 0.144812 0.746549 0.190822 0.121 Uiso 1 1 calc R U . . .
H57C H 0.221565 0.730289 0.131920 0.121 Uiso 1 1 calc R U . . .
O6 O 1.048(2) 0.4408(7) 0.1587(12) 0.081(2) Uani 0.760(13) 1 d . U P A 1
C65 C 1.0007(12) 0.5340(8) 0.2111(8) 0.083(3) Uani 0.760(13) 1 d . U P A 1
H65A H 1.053692 0.535740 0.245528 0.100 Uiso 0.760(13) 1 calc R U P A 1
H65B H 0.931146 0.560585 0.219142 0.100 Uiso 0.760(13) 1 calc R U P A 1
C66 C 1.0516(14) 0.5632(9) 0.1452(9) 0.093(3) Uani 0.760(13) 1 d . U P A 1
H66A H 1.127506 0.580532 0.148772 0.111 Uiso 0.760(13) 1 calc R U P A 1
H66B H 1.004710 0.602689 0.121721 0.111 Uiso 0.760(13) 1 calc R U P A 1
C67 C 1.0555(15) 0.4933(9) 0.1085(7) 0.096(3) Uani 0.760(13) 1 d . U P A 1
H67A H 0.991723 0.494620 0.079800 0.115 Uiso 0.760(13) 1 calc R U P A 1
H67B H 1.126137 0.490139 0.083735 0.115 Uiso 0.760(13) 1 calc R U P A 1
C85 C 0.978(2) 0.4598(8) 0.2062(10) 0.079(3) Uani 0.760(13) 1 d . U P A 1
H85A H 0.992089 0.427676 0.247765 0.095 Uiso 0.760(13) 1 calc R U P A 1
H85B H 0.899444 0.455967 0.195238 0.095 Uiso 0.760(13) 1 calc R U P A 1
C68 C 0.7800(8) 0.4087(4) 0.0634(4) 0.073(2) Uani 1 1 d . . . . .
H68A H 0.759224 0.419262 0.106197 0.088 Uiso 1 1 calc R U . . .
H68B H 0.861686 0.399664 0.061536 0.088 Uiso 1 1 calc R U . . .
C69 C 0.7199(7) 0.3443(4) 0.0525(3) 0.0582(18) Uani 1 1 d . . . . .
H69A H 0.655734 0.333879 0.082949 0.070 Uiso 1 1 calc R U . . .
H69B H 0.770729 0.301787 0.057159 0.070 Uiso 1 1 calc R U . . .
C70 C 0.6815(7) 0.3663(4) -0.0160(4) 0.067(2) Uani 1 1 d . . . . .
H70A H 0.738403 0.353593 -0.047065 0.080 Uiso 1 1 calc R U . . .
H70B H 0.610382 0.343982 -0.022146 0.080 Uiso 1 1 calc R U . . .
C71 C 0.6667(8) 0.4453(4) -0.0226(5) 0.077(2) Uani 1 1 d . . . . .
H71A H 0.675670 0.468895 -0.068126 0.093 Uiso 1 1 calc R U . . .
H71B H 0.591502 0.457784 -0.006801 0.093 Uiso 1 1 calc R U . . .
O8 O 0.4813(14) -0.1211(7) 0.1510(7) 0.112(3) Uani 0.671(19) 1 d . U P B 1
C72 C 0.5436(19) -0.0803(11) 0.1080(11) 0.109(3) Uani 0.671(19) 1 d . U P B 1
H72A H 0.549310 -0.099350 0.067733 0.131 Uiso 0.671(19) 1 calc R U P B 1
H72B H 0.619557 -0.078057 0.124210 0.131 Uiso 0.671(19) 1 calc R U P B 1
C73 C 0.4855(19) -0.0045(10) 0.0958(9) 0.105(3) Uani 0.671(19) 1 d D U P B 1
H73A H 0.539849 0.033004 0.080050 0.126 Uiso 0.671(19) 1 calc R U P B 1
H73B H 0.425413 -0.001262 0.064310 0.126 Uiso 0.671(19) 1 calc R U P B 1
C74 C 0.440(2) 0.0014(11) 0.1596(10) 0.106(3) Uani 0.671(19) 1 d D U P B 1
H74A H 0.367085 0.027410 0.155828 0.127 Uiso 0.671(19) 1 calc R U P B 1
H74B H 0.491541 0.027645 0.181578 0.127 Uiso 0.671(19) 1 calc R U P B 1
C75 C 0.427(2) -0.0720(11) 0.1962(12) 0.108(3) Uani 0.671(19) 1 d . U P B 1
H75A H 0.347248 -0.082416 0.205226 0.129 Uiso 0.671(19) 1 calc R U P B 1
H75B H 0.466161 -0.078808 0.237428 0.129 Uiso 0.671(19) 1 calc R U P B 1
C76 C 0.6340(9) 0.6066(6) 0.0721(4) 0.086(3) Uani 1 1 d . . . . .
H76A H 0.679001 0.624436 0.032831 0.104 Uiso 1 1 calc R U . . .
H76B H 0.585661 0.568667 0.063648 0.104 Uiso 1 1 calc R U . . .
C77 C 0.7071(10) 0.5793(5) 0.1271(5) 0.094(3) Uani 1 1 d . . . . .
H77A H 0.670062 0.541719 0.158576 0.112 Uiso 1 1 calc R U . . .
H77B H 0.778558 0.559710 0.112362 0.112 Uiso 1 1 calc R U . . .
C78 C 0.7251(11) 0.6422(6) 0.1553(6) 0.110(4) Uani 1 1 d . . . . .
H78A H 0.720750 0.629765 0.202806 0.132 Uiso 1 1 calc R U . . .
H78B H 0.799265 0.661817 0.142071 0.132 Uiso 1 1 calc R U . . .
C79 C 0.6369(9) 0.6941(6) 0.1315(6) 0.099(3) Uani 1 1 d . . . . .
H79A H 0.591389 0.706429 0.167753 0.119 Uiso 1 1 calc R U . . .
H79B H 0.669570 0.738156 0.106860 0.119 Uiso 1 1 calc R U . . .
O19 O 0.475(3) -0.0158(16) 0.1806(14) 0.106(3) Uani 0.329(19) 1 d . U P B 2
C118 C 0.536(3) -0.019(2) 0.122(2) 0.107(4) Uani 0.329(19) 1 d D U P B 2
H11A H 0.532028 0.028123 0.093244 0.129 Uiso 0.329(19) 1 calc R U P B 2
H11B H 0.614857 -0.031795 0.131149 0.129 Uiso 0.329(19) 1 calc R U P B 2
C119 C 0.494(4) -0.066(2) 0.0937(18) 0.107(4) Uani 0.329(19) 1 d D U P B 2
H11C H 0.553200 -0.095832 0.077452 0.129 Uiso 0.329(19) 1 calc R U P B 2
H11D H 0.447015 -0.043211 0.057466 0.129 Uiso 0.329(19) 1 calc R U P B 2
C120 C 0.424(4) -0.110(2) 0.147(2) 0.108(4) Uani 0.329(19) 1 d D U P B 2
H12A H 0.343400 -0.100827 0.138149 0.129 Uiso 0.329(19) 1 calc R U P B 2
H12B H 0.440013 -0.161817 0.147936 0.129 Uiso 0.329(19) 1 calc R U P B 2
C121 C 0.445(5) -0.095(2) 0.196(3) 0.107(4) Uani 0.329(19) 1 d . U P B 2
H12C H 0.508927 -0.125045 0.215194 0.128 Uiso 0.329(19) 1 calc R U P B 2
H12D H 0.380298 -0.102727 0.225999 0.128 Uiso 0.329(19) 1 calc R U P B 2
O18 O 0.859(3) 0.166(2) 0.6922(17) 0.098(3) Uani 0.235(13) 1 d D U P C 2
C114 C 0.924(4) 0.2142(17) 0.638(2) 0.098(4) Uani 0.235(13) 1 d D U P C 2
H11E H 0.880409 0.258002 0.620427 0.118 Uiso 0.235(13) 1 calc R U P C 2
H11F H 0.996966 0.227062 0.652594 0.118 Uiso 0.235(13) 1 calc R U P C 2
C115 C 0.936(4) 0.164(3) 0.592(2) 0.098(4) Uani 0.235(13) 1 d D U P C 2
H11G H 0.862829 0.160513 0.572692 0.117 Uiso 0.235(13) 1 calc R U P C 2
H11H H 0.988597 0.183866 0.556850 0.117 Uiso 0.235(13) 1 calc R U P C 2
C116 C 0.971(5) 0.100(3) 0.616(2) 0.097(3) Uani 0.235(13) 1 d D U P C 2
H11I H 1.052130 0.093046 0.608889 0.117 Uiso 0.235(13) 1 calc R U P C 2
H11J H 0.929854 0.063159 0.600626 0.117 Uiso 0.235(13) 1 calc R U P C 2
C117 C 0.942(5) 0.1023(19) 0.687(2) 0.099(3) Uani 0.235(13) 1 d D U P C 2
H11K H 1.011103 0.107170 0.709506 0.119 Uiso 0.235(13) 1 calc R U P C 2
H11L H 0.907699 0.057037 0.707236 0.119 Uiso 0.235(13) 1 calc R U P C 2
O10 O 0.4594(16) -0.0916(10) 0.4358(11) 0.147(4) Uani 0.599(11) 1 d D U P D 1
C80 C 0.409(3) -0.0820(17) 0.3795(15) 0.143(4) Uani 0.599(11) 1 d . U P D 1
H80A H 0.381286 -0.127606 0.371697 0.172 Uiso 0.599(11) 1 calc R U P D 1
H80B H 0.461658 -0.062676 0.344050 0.172 Uiso 0.599(11) 1 calc R U P D 1
C81 C 0.313(2) -0.0296(16) 0.3840(11) 0.142(4) Uani 0.599(11) 1 d D U P D 1
H81A H 0.241677 -0.051044 0.377832 0.170 Uiso 0.599(11) 1 calc R U P D 1
H81B H 0.322242 0.013886 0.350679 0.170 Uiso 0.599(11) 1 calc R U P D 1
C82 C 0.317(3) -0.0112(17) 0.4519(14) 0.145(4) Uani 0.599(11) 1 d . U P D 1
H82A H 0.367683 0.027728 0.453946 0.174 Uiso 0.599(11) 1 calc R U P D 1
H82B H 0.241518 0.000092 0.468768 0.174 Uiso 0.599(11) 1 calc R U P D 1
C83 C 0.354(2) -0.0710(15) 0.4789(10) 0.150(4) Uani 0.599(11) 1 d D U P D 1
H83A H 0.296370 -0.107185 0.482197 0.180 Uiso 0.599(11) 1 calc R U P D 1
H83B H 0.378323 -0.069044 0.522746 0.180 Uiso 0.599(11) 1 calc R U P D 1
O13 O 0.9034(9) 0.2035(6) 0.6764(5) 0.095(3) Uani 0.765(13) 1 d . U P C 1
C84 C 0.8737(15) 0.1304(9) 0.7146(8) 0.102(3) Uani 0.765(13) 1 d . U P C 1
H84A H 0.897417 0.125323 0.759591 0.122 Uiso 0.765(13) 1 calc R U P C 1
H84B H 0.792159 0.124185 0.714871 0.122 Uiso 0.765(13) 1 calc R U P C 1
C86 C 0.9632(13) 0.1915(8) 0.6211(8) 0.092(3) Uani 0.765(13) 1 d . U P C 1
H86A H 1.021483 0.227305 0.608855 0.111 Uiso 0.765(13) 1 calc R U P C 1
H86B H 0.912526 0.194556 0.584706 0.111 Uiso 0.765(13) 1 calc R U P C 1
C87 C 1.0151(13) 0.1182(8) 0.6379(8) 0.098(3) Uani 0.765(13) 1 d . U P C 1
H87A H 1.028054 0.097368 0.598906 0.118 Uiso 0.765(13) 1 calc R U P C 1
H87B H 1.087273 0.119541 0.658944 0.118 Uiso 0.765(13) 1 calc R U P C 1
C88 C 0.9334(16) 0.0758(8) 0.6829(8) 0.100(3) Uani 0.765(13) 1 d . U P C 1
H88A H 0.971973 0.039196 0.714757 0.120 Uiso 0.765(13) 1 calc R U P C 1
H88B H 0.880925 0.052113 0.659155 0.120 Uiso 0.765(13) 1 calc R U P C 1
O17 O 1.044(3) 0.5479(18) 0.1057(17) 0.093(3) Uani 0.240(13) 1 d . U P A 2
C110 C 1.018(5) 0.556(3) 0.177(3) 0.086(3) Uani 0.240(13) 1 d . U P A 2
H11M H 0.956426 0.591023 0.181128 0.103 Uiso 0.240(13) 1 calc R U P A 2
H11N H 1.084798 0.567673 0.199322 0.103 Uiso 0.240(13) 1 calc R U P A 2
C111 C 0.983(7) 0.475(3) 0.198(3) 0.082(3) Uani 0.240(13) 1 d D U P A 2
H11O H 0.999357 0.457899 0.244255 0.099 Uiso 0.240(13) 1 calc R U P A 2
H11P H 0.901955 0.471522 0.192747 0.099 Uiso 0.240(13) 1 calc R U P A 2
C112 C 1.048(10) 0.432(3) 0.157(6) 0.084(3) Uani 0.240(13) 1 d D U P A 2
H11Q H 1.091912 0.393166 0.183413 0.101 Uiso 0.240(13) 1 calc R U P A 2
H11R H 0.999025 0.412584 0.128730 0.101 Uiso 0.240(13) 1 calc R U P A 2
C113 C 1.120(4) 0.488(2) 0.121(2) 0.090(3) Uani 0.240(13) 1 d D U P A 2
H11S H 1.181452 0.498967 0.147574 0.108 Uiso 0.240(13) 1 calc R U P A 2
H11T H 1.152503 0.474165 0.081518 0.108 Uiso 0.240(13) 1 calc R U P A 2
O16 O -0.024(3) 0.0525(18) 0.4252(17) 0.129(4) Uani 0.290(3) 1 d D U P E 3
C106 C 0.018(4) 0.080(3) 0.371(3) 0.129(4) Uani 0.290(3) 1 d D U P E 3
H10A H 0.020949 0.044695 0.342673 0.154 Uiso 0.290(3) 1 calc R U P E 3
H10B H 0.095109 0.093949 0.376698 0.154 Uiso 0.290(3) 1 calc R U P E 3
C107 C -0.046(4) 0.144(3) 0.339(2) 0.128(4) Uani 0.290(3) 1 d D U P E 3
H10C H -0.058923 0.142801 0.293656 0.153 Uiso 0.290(3) 1 calc R U P E 3
H10D H -0.009949 0.188495 0.343047 0.153 Uiso 0.290(3) 1 calc R U P E 3
C108 C -0.148(3) 0.131(3) 0.380(2) 0.128(4) Uani 0.290(3) 1 d D U P E 3
H10E H -0.191401 0.092307 0.368474 0.154 Uiso 0.290(3) 1 calc R U P E 3
H10F H -0.195956 0.174608 0.376076 0.154 Uiso 0.290(3) 1 calc R U P E 3
C109 C -0.106(4) 0.110(3) 0.447(2) 0.130(4) Uani 0.290(3) 1 d D U P E 3
H10G H -0.163541 0.089122 0.478450 0.155 Uiso 0.290(3) 1 calc R U P E 3
H10H H -0.067359 0.148297 0.461455 0.155 Uiso 0.290(3) 1 calc R U P E 3
O11B O 0.9186(12) 0.3415(8) 0.4336(7) 0.129(3) Uani 0.649(9) 1 d . U P F 2
C89B C 1.055(2) 0.3837(14) 0.4786(12) 0.137(4) Uani 0.649(9) 1 d . U P F 2
H89A H 1.073327 0.434782 0.470681 0.165 Uiso 0.649(9) 1 calc R U P F 2
H89B H 1.093677 0.360720 0.518205 0.165 Uiso 0.649(9) 1 calc R U P F 2
C90B C 1.099(2) 0.3575(13) 0.4328(12) 0.134(4) Uani 0.649(9) 1 d . U P F 2
H90A H 1.146795 0.315764 0.450298 0.161 Uiso 0.649(9) 1 calc R U P F 2
H90B H 1.145906 0.393353 0.405675 0.161 Uiso 0.649(9) 1 calc R U P F 2
C91B C 1.0154(19) 0.3363(14) 0.3944(12) 0.136(4) Uani 0.649(9) 1 d . U P F 2
H91A H 1.010070 0.368903 0.352358 0.163 Uiso 0.649(9) 1 calc R U P F 2
H91B H 1.029719 0.286968 0.387569 0.163 Uiso 0.649(9) 1 calc R U P F 2
C92B C 0.950(2) 0.3793(13) 0.4902(12) 0.136(4) Uani 0.649(9) 1 d . U P F 2
H92A H 0.912751 0.426763 0.486991 0.163 Uiso 0.649(9) 1 calc R U P F 2
H92B H 0.932949 0.349736 0.532809 0.163 Uiso 0.649(9) 1 calc R U P F 2
O15 O 0.416(2) 0.0048(12) 0.4276(13) 0.147(4) Uani 0.401(11) 1 d D U P D 2
C102 C 0.484(3) -0.050(2) 0.458(2) 0.148(4) Uani 0.401(11) 1 d D U P D 2
H10I H 0.483727 -0.053434 0.505066 0.177 Uiso 0.401(11) 1 calc R U P D 2
H10J H 0.561927 -0.046914 0.440632 0.177 Uiso 0.401(11) 1 calc R U P D 2
C103 C 0.423(4) -0.1115(14) 0.438(2) 0.148(4) Uani 0.401(11) 1 d D U P D 2
H10K H 0.475589 -0.146324 0.423593 0.177 Uiso 0.401(11) 1 calc R U P D 2
H10L H 0.375702 -0.136485 0.474245 0.177 Uiso 0.401(11) 1 calc R U P D 2
C104 C 0.353(4) -0.073(3) 0.384(2) 0.144(4) Uani 0.401(11) 1 d D U P D 2
H10M H 0.298888 -0.103865 0.369393 0.173 Uiso 0.401(11) 1 calc R U P D 2
H10N H 0.398231 -0.048340 0.347160 0.173 Uiso 0.401(11) 1 calc R U P D 2
C105 C 0.294(3) -0.018(3) 0.425(3) 0.144(4) Uani 0.401(11) 1 d D U P D 2
H10O H 0.243275 0.018636 0.399859 0.173 Uiso 0.401(11) 1 calc R U P D 2
H10P H 0.259440 -0.040333 0.466333 0.173 Uiso 0.401(11) 1 calc R U P D 2
O12 O -0.027(3) 0.0959(18) 0.4604(14) 0.130(4) Uani 0.382(3) 1 d D U P G 1
C94 C -0.101(3) 0.0680(17) 0.4128(15) 0.130(4) Uani 0.382(3) 1 d D U P G 1
H94A H -0.092874 0.015576 0.417521 0.156 Uiso 0.382(3) 1 calc R U P G 1
H94B H -0.180718 0.080861 0.419537 0.156 Uiso 0.382(3) 1 calc R U P G 1
C95 C -0.059(4) 0.104(2) 0.3490(17) 0.127(4) Uani 0.382(3) 1 d D U P G 1
H95A H -0.102408 0.094865 0.312582 0.152 Uiso 0.382(3) 1 calc R U P G 1
H95B H 0.021852 0.096928 0.341564 0.152 Uiso 0.382(3) 1 calc R U P G 1
C96 C -0.097(4) 0.1850(16) 0.374(2) 0.128(4) Uani 0.382(3) 1 d D U P G 1
H96A H -0.065203 0.226221 0.344593 0.154 Uiso 0.382(3) 1 calc R U P G 1
H96B H -0.178875 0.191747 0.376935 0.154 Uiso 0.382(3) 1 calc R U P G 1
C97 C -0.053(4) 0.177(2) 0.432(2) 0.129(4) Uani 0.382(3) 1 d . U P G 1
H97A H -0.105644 0.197103 0.461286 0.155 Uiso 0.382(3) 1 calc R U P G 1
H97B H 0.016760 0.203967 0.428734 0.155 Uiso 0.382(3) 1 calc R U P G 1
O14 O 0.048(2) 0.1037(17) 0.3940(15) 0.129(4) Uani 0.328(3) 1 d D U P H 2
C98 C 0.003(3) 0.168(2) 0.3572(18) 0.128(4) Uani 0.328(3) 1 d D U P H 2
H98A H 0.034153 0.177896 0.312806 0.154 Uiso 0.328(3) 1 calc R U P H 2
H98B H 0.010578 0.209233 0.378067 0.154 Uiso 0.328(3) 1 calc R U P H 2
C99 C -0.116(2) 0.143(3) 0.360(2) 0.128(4) Uani 0.328(3) 1 d D U P H 2
H99A H -0.122350 0.091812 0.358100 0.154 Uiso 0.328(3) 1 calc R U P H 2
H99B H -0.166416 0.173469 0.330205 0.154 Uiso 0.328(3) 1 calc R U P H 2
C100 C -0.120(4) 0.160(3) 0.434(2) 0.130(4) Uani 0.328(3) 1 d D U P H 2
H10Q H -0.106968 0.210402 0.435049 0.156 Uiso 0.328(3) 1 calc R U P H 2
H10R H -0.189236 0.144239 0.458201 0.156 Uiso 0.328(3) 1 calc R U P H 2
C101 C -0.020(4) 0.111(3) 0.4561(17) 0.130(4) Uani 0.328(3) 1 d D U P H 2
H10S H -0.044453 0.064419 0.479261 0.156 Uiso 0.328(3) 1 calc R U P H 2
H10T H 0.025900 0.132865 0.485138 0.156 Uiso 0.328(3) 1 calc R U P H 2
B1 B 0.7858(6) 0.1148(3) 0.1650(3) 0.0347(13) Uani 1 1 d . . . . .
B2 B 0.3969(6) 0.2306(4) 0.1255(3) 0.0357(14) Uani 1 1 d . . . . .
B3 B 0.3790(6) 0.3015(4) 0.5622(3) 0.0394(15) Uani 1 1 d . . . . .
B4 B 0.3990(6) 0.4683(3) 0.3408(3) 0.0361(14) Uani 1 1 d . . . . .
O11A O 0.960(2) 0.4003(15) 0.3760(11) 0.140(4) Uani 0.351(9) 1 d D U P F 1
C91A C 1.078(2) 0.393(2) 0.3968(18) 0.137(4) Uani 0.351(9) 1 d D U P F 1
H91C H 1.099411 0.343702 0.416413 0.164 Uiso 0.351(9) 1 calc R U P F 1
H91D H 1.130913 0.411711 0.361352 0.164 Uiso 0.351(9) 1 calc R U P F 1
C90A C 0.910(3) 0.385(2) 0.4438(16) 0.138(4) Uani 0.351(9) 1 d D U P F 1
H90C H 0.828121 0.380305 0.445610 0.166 Uiso 0.351(9) 1 calc R U P F 1
H90D H 0.946883 0.344176 0.472213 0.166 Uiso 0.351(9) 1 calc R U P F 1
C89A C 1.066(2) 0.439(2) 0.4437(18) 0.138(4) Uani 0.351(9) 1 d D U P F 1
H89C H 1.106613 0.483588 0.428308 0.165 Uiso 0.351(9) 1 calc R U P F 1
H89D H 1.097971 0.414960 0.484783 0.165 Uiso 0.351(9) 1 calc R U P F 1
C92A C 0.947(3) 0.4563(19) 0.4535(17) 0.141(4) Uani 0.351(9) 1 d D U P F 1
H92C H 0.918606 0.496218 0.420667 0.169 Uiso 0.351(9) 1 calc R U P F 1
H92D H 0.929171 0.465328 0.497161 0.169 Uiso 0.351(9) 1 calc R U P F 1


_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 N1 2.362(4) . ?
Mo1 N2 2.132(5) . ?
Mo1 N4 2.176(5) . ?
Mo1 N6 2.173(5) . ?
Mo1 N8 2.123(5) . ?
Mo1 C32 1.800(5) . ?
Mo2 N10 2.230(4) . ?
Mo2 N11 2.113(5) . ?
Mo2 N13 2.176(5) . ?
Mo2 N15 2.153(5) . ?
Mo2 N17 2.120(5) . ?
Mo2 C33 2.186(6) . ?
O7 C68 1.425(10) . ?
O7 C71 1.406(10) . ?
O9 C76 1.407(12) . ?
O9 C79 1.427(12) . ?
N1 C1 1.366(7) . ?
N1 C5 1.367(7) . ?
N2 N3 1.367(6) . ?
N2 C6 1.343(7) . ?
N3 C8 1.354(8) . ?
N3 B2 1.581(8) . ?
N4 N5 1.371(6) . ?
N4 C9 1.329(7) . ?
N5 C11 1.342(7) . ?
N5 B2 1.581(7) . ?
N6 N7 1.378(6) . ?
N6 C12 1.322(7) . ?
N7 C14 1.341(7) . ?
N7 B1 1.584(7) . ?
N8 N9 1.373(6) . ?
N8 C15 1.344(7) . ?
N9 C17 1.348(7) . ?
N9 B1 1.576(7) . ?
N10 C34 1.369(7) . ?
N10 C38 1.355(7) . ?
N11 N12 1.373(6) . ?
N11 C45 1.337(8) . ?
N12 C47 1.355(9) . ?
N12 B3 1.590(8) . ?
N13 N14 1.374(6) . ?
N13 C48 1.351(8) . ?
N14 C50 1.366(8) . ?
N14 B3 1.560(8) . ?
N15 N16 1.381(7) . ?
N15 C39 1.339(8) . ?
N16 C41 1.340(8) . ?
N16 B4 1.590(8) . ?
N17 N18 1.365(6) . ?
N17 C42 1.367(7) . ?
N18 C44 1.345(7) . ?
N18 B4 1.555(8) . ?
C1 C2 1.398(8) . ?
C1 B2 1.624(8) . ?
C25 C26 1.411(8) . ?
C25 C30 1.395(8) . ?
C25 B1 1.611(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(10) . ?
C28 C29 1.389(9) . ?
C28 C31 1.517(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(8) . ?
C30 H30 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.371(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(9) . ?
C17 H17 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.387(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.356(9) . ?
C14 H14 0.9500 . ?
C5 C4 1.404(8) . ?
C5 B1 1.620(9) . ?
C4 H4 0.9500 . ?
C4 C3 1.389(9) . ?
C3 H3 0.9500 . ?
C3 C2 1.371(8) . ?
C2 H2 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.375(10) . ?
C7 H7 0.9500 . ?
C7 C6 1.386(9) . ?
C6 H6 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.391(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.365(8) . ?
C11 H11 0.9500 . ?
C32 C33 1.425(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C45 H45 0.9500 . ?
C45 C46 1.397(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.366(10) . ?
C47 H47 0.9500 . ?
C18 C23 1.391(8) . ?
C18 C19 1.397(8) . ?
C18 B2 1.634(8) . ?
C23 H23 0.9500 . ?
C23 C22 1.412(9) . ?
C22 H22 0.9500 . ?
C22 C21 1.373(10) . ?
C21 C20 1.385(10) . ?
C21 C24 1.521(8) . ?
C20 H20 0.9500 . ?
C20 C19 1.384(9) . ?
C19 H19 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.372(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.397(9) . ?
C44 H44 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.381(9) . ?
C40 H40 0.9500 . ?
C40 C39 1.371(10) . ?
C39 H39 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.385(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.361(10) . ?
C50 H50 0.9500 . ?
C34 C35 1.390(8) . ?
C34 B4 1.640(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.373(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.375(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(7) . ?
C38 B3 1.643(9) . ?
C58 C63 1.404(9) . ?
C58 C59 1.401(9) . ?
C58 B3 1.608(8) . ?
C63 H63 0.9500 . ?
C63 C62 1.411(9) . ?
C62 H62 0.9500 . ?
C62 C61 1.358(12) . ?
C61 C60 1.371(11) . ?
C61 C64 1.523(9) . ?
C60 H60 0.9500 . ?
C60 C59 1.389(9) . ?
C59 H59 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C51 C52 1.386(9) . ?
C51 C56 1.403(8) . ?
C51 B4 1.620(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.376(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.385(10) . ?
C54 C55 1.373(10) . ?
C54 C57 1.514(9) . ?
C55 H55 0.9500 . ?
C55 C56 1.391(9) . ?
C56 H56 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
O6 C67 1.32(2) . ?
O6 C85 1.384(16) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.521(19) . ?
C65 C85 1.48(2) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.67(2) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.508(10) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.517(10) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.498(11) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
O8 C72 1.31(2) . ?
O8 C75 1.58(3) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.57(3) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.466(16) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.48(3) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.486(12) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.468(13) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.459(14) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
O19 C118 1.43(4) . ?
O19 C121 1.55(5) . ?
C118 H11A 0.9900 . ?
C118 H11B 0.9900 . ?
C118 C119 1.29(5) . ?
C119 H11C 0.9900 . ?
C119 H11D 0.9900 . ?
C119 C120 1.52(2) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C120 C121 1.17(6) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
O18 C114 1.53(2) . ?
O18 C117 1.56(2) . ?
C114 H11E 0.9900 . ?
C114 H11F 0.9900 . ?
C114 C115 1.51(2) . ?
C115 H11G 0.9900 . ?
C115 H11H 0.9900 . ?
C115 C116 1.29(6) . ?
C116 H11I 0.9900 . ?
C116 H11J 0.9900 . ?
C116 C117 1.53(2) . ?
C117 H11K 0.9900 . ?
C117 H11L 0.9900 . ?
O10 C80 1.33(3) . ?
O10 C83 1.615(18) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.51(4) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.55(3) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.26(3) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
O13 C84 1.527(19) . ?
O13 C86 1.407(16) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C88 1.50(2) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.50(2) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.49(2) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
O17 C110 1.57(6) . ?
O17 C113 1.43(6) . ?
C110 H11M 0.9900 . ?
C110 H11N 0.9900 . ?
C110 C111 1.60(8) . ?
C111 H11O 0.9900 . ?
C111 H11P 0.9900 . ?
C111 C112 1.49(2) . ?
C112 H11Q 0.9900 . ?
C112 H11R 0.9900 . ?
C112 C113 1.49(2) . ?
C113 H11S 0.9900 . ?
C113 H11T 0.9900 . ?
O16 C106 1.27(5) . ?
O16 C109 1.56(2) . ?
C106 H10A 0.9900 . ?
C106 H10B 0.9900 . ?
C106 C107 1.46(2) . ?
C107 H10C 0.9900 . ?
C107 H10D 0.9900 . ?
C107 C108 1.48(2) . ?
C108 H10E 0.9900 . ?
C108 H10F 0.9900 . ?
C108 C109 1.49(2) . ?
C109 H10G 0.9900 . ?
C109 H10H 0.9900 . ?
O11B C91B 1.42(2) . ?
O11B C92B 1.58(3) . ?
C89B H89A 0.9900 . ?
C89B H89B 0.9900 . ?
C89B C90B 1.26(3) . ?
C89B C92B 1.28(3) . ?
C90B H90A 0.9900 . ?
C90B H90B 0.9900 . ?
C90B C91B 1.42(3) . ?
C91B H91A 0.9900 . ?
C91B H91B 0.9900 . ?
C92B H92A 0.9900 . ?
C92B H92B 0.9900 . ?
O15 C102 1.38(4) . ?
O15 C105 1.55(2) . ?
C102 H10I 0.9900 . ?
C102 H10J 0.9900 . ?
C102 C103 1.54(2) . ?
C103 H10K 0.9900 . ?
C103 H10L 0.9900 . ?
C103 C104 1.51(2) . ?
C104 H10M 0.9900 . ?
C104 H10N 0.9900 . ?
C104 C105 1.61(6) . ?
C105 H10O 0.9900 . ?
C105 H10P 0.9900 . ?
O12 C94 1.549(19) . ?
O12 C97 1.58(5) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.478(19) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.77(5) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97 1.33(5) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
O14 C98 1.42(4) . ?
O14 C101 1.56(2) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.51(2) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.66(7) . ?
C100 H10Q 0.9900 . ?
C100 H10R 0.9900 . ?
C100 C101 1.52(2) . ?
C101 H10S 0.9900 . ?
C101 H10T 0.9900 . ?
O11A C91A 1.491(19) . ?
O11A C90A 1.521(19) . ?
C91A H91C 0.9900 . ?
C91A H91D 0.9900 . ?
C91A C89A 1.447(19) . ?
C90A H90C 0.9900 . ?
C90A H90D 0.9900 . ?
C90A C92A 1.502(19) . ?
C89A H89C 0.9900 . ?
C89A H89D 0.9900 . ?
C89A C92A 1.468(19) . ?
C92A H92C 0.9900 . ?
C92A H92D 0.9900 . ?

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
N2 Mo1 N1 82.03(16) . . ?
N2 Mo1 N4 84.06(17) . . ?
N2 Mo1 N6 165.52(16) . . ?
N4 Mo1 N1 84.57(16) . . ?
N6 Mo1 N1 83.63(16) . . ?
N6 Mo1 N4 96.65(17) . . ?
N8 Mo1 N1 83.62(17) . . ?
N8 Mo1 N2 93.48(18) . . ?
N8 Mo1 N4 168.16(17) . . ?
N8 Mo1 N6 82.86(18) . . ?
C32 Mo1 N1 177.7(2) . . ?
C32 Mo1 N2 97.1(2) . . ?
C32 Mo1 N4 97.5(2) . . ?
C32 Mo1 N6 97.2(2) . . ?
C32 Mo1 N8 94.3(2) . . ?
N11 Mo2 N10 86.77(17) . . ?
N11 Mo2 N13 84.30(19) . . ?
N11 Mo2 N15 173.79(18) . . ?
N11 Mo2 N17 93.42(19) . . ?
N11 Mo2 C33 93.1(2) . . ?
N13 Mo2 N10 84.19(17) . . ?
N13 Mo2 C33 87.9(2) . . ?
N15 Mo2 N10 87.59(17) . . ?
N15 Mo2 N13 97.70(19) . . ?
N15 Mo2 C33 92.8(2) . . ?
N17 Mo2 N10 85.40(17) . . ?
N17 Mo2 N13 169.45(17) . . ?
N17 Mo2 N15 83.55(18) . . ?
N17 Mo2 C33 102.6(2) . . ?
C33 Mo2 N10 172.0(2) . . ?
C71 O7 C68 108.4(6) . . ?
C76 O9 C79 107.1(8) . . ?
C1 N1 Mo1 117.6(3) . . ?
C1 N1 C5 121.8(5) . . ?
C5 N1 Mo1 118.4(4) . . ?
N3 N2 Mo1 120.5(3) . . ?
C6 N2 Mo1 133.1(4) . . ?
C6 N2 N3 106.4(5) . . ?
N2 N3 B2 122.2(4) . . ?
C8 N3 N2 109.4(5) . . ?
C8 N3 B2 128.3(5) . . ?
N5 N4 Mo1 122.3(3) . . ?
C9 N4 Mo1 130.9(4) . . ?
C9 N4 N5 106.2(5) . . ?
N4 N5 B2 118.7(4) . . ?
C11 N5 N4 109.2(4) . . ?
C11 N5 B2 132.0(5) . . ?
N7 N6 Mo1 121.6(3) . . ?
C12 N6 Mo1 131.8(4) . . ?
C12 N6 N7 105.8(5) . . ?
N6 N7 B1 120.1(4) . . ?
C14 N7 N6 108.6(4) . . ?
C14 N7 B1 130.7(5) . . ?
N9 N8 Mo1 121.1(3) . . ?
C15 N8 Mo1 133.2(4) . . ?
C15 N8 N9 105.6(5) . . ?
N8 N9 B1 122.1(4) . . ?
C17 N9 N8 109.3(5) . . ?
C17 N9 B1 128.5(5) . . ?
C34 N10 Mo2 117.3(3) . . ?
C38 N10 Mo2 119.0(4) . . ?
C38 N10 C34 120.9(4) . . ?
N12 N11 Mo2 119.0(4) . . ?
C45 N11 Mo2 134.2(4) . . ?
C45 N11 N12 106.8(5) . . ?
N11 N12 B3 122.5(5) . . ?
C47 N12 N11 108.1(5) . . ?
C47 N12 B3 129.4(5) . . ?
N14 N13 Mo2 120.6(4) . . ?
C48 N13 Mo2 132.4(4) . . ?
C48 N13 N14 106.7(5) . . ?
N13 N14 B3 119.6(5) . . ?
C50 N14 N13 108.5(5) . . ?
C50 N14 B3 131.0(5) . . ?
N16 N15 Mo2 121.0(4) . . ?
C39 N15 Mo2 132.9(5) . . ?
C39 N15 N16 106.1(5) . . ?
N15 N16 B4 118.3(5) . . ?
C41 N16 N15 108.8(5) . . ?
C41 N16 B4 132.7(5) . . ?
N18 N17 Mo2 118.3(3) . . ?
N18 N17 C42 107.1(5) . . ?
C42 N17 Mo2 134.2(4) . . ?
N17 N18 B4 123.1(5) . . ?
C44 N18 N17 108.6(5) . . ?
C44 N18 B4 128.4(5) . . ?
N1 C1 C2 119.0(5) . . ?
N1 C1 B2 118.5(5) . . ?
C2 C1 B2 122.0(5) . . ?
C26 C25 B1 121.9(6) . . ?
C30 C25 C26 114.7(5) . . ?
C30 C25 B1 122.9(5) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 C25 122.0(6) . . ?
C27 C26 H26 119.0 . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.5(6) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 C31 121.2(6) . . ?
C29 C28 C27 117.4(6) . . ?
C29 C28 C31 121.4(7) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.5(6) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 H30 118.1 . . ?
C29 C30 C25 123.8(6) . . ?
C29 C30 H30 118.1 . . ?
N8 C15 H15 124.1 . . ?
N8 C15 C16 111.8(5) . . ?
C16 C15 H15 124.1 . . ?
C15 C16 H16 127.8 . . ?
C15 C16 C17 104.5(6) . . ?
C17 C16 H16 127.8 . . ?
N9 C17 C16 108.8(6) . . ?
N9 C17 H17 125.6 . . ?
C16 C17 H17 125.6 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N6 C12 H12 124.3 . . ?
N6 C12 C13 111.5(5) . . ?
C13 C12 H12 124.3 . . ?
C12 C13 H13 127.8 . . ?
C14 C13 C12 104.3(5) . . ?
C14 C13 H13 127.8 . . ?
N7 C14 C13 109.7(5) . . ?
N7 C14 H14 125.1 . . ?
C13 C14 H14 125.1 . . ?
N1 C5 C4 118.6(5) . . ?
N1 C5 B1 118.2(5) . . ?
C4 C5 B1 122.9(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 C5 120.6(5) . . ?
C3 C4 H4 119.7 . . ?
C4 C3 H3 120.6 . . ?
C2 C3 C4 118.9(5) . . ?
C2 C3 H3 120.6 . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 120.9(6) . . ?
C3 C2 H2 119.5 . . ?
N3 C8 H8 125.9 . . ?
N3 C8 C7 108.3(6) . . ?
C7 C8 H8 125.9 . . ?
C8 C7 H7 127.3 . . ?
C8 C7 C6 105.5(6) . . ?
C6 C7 H7 127.3 . . ?
N2 C6 C7 110.4(6) . . ?
N2 C6 H6 124.8 . . ?
C7 C6 H6 124.8 . . ?
N4 C9 H9 124.6 . . ?
N4 C9 C10 110.8(5) . . ?
C10 C9 H9 124.6 . . ?
C9 C10 H10 127.7 . . ?
C11 C10 C9 104.6(5) . . ?
C11 C10 H10 127.7 . . ?
N5 C11 C10 109.1(5) . . ?
N5 C11 H11 125.4 . . ?
C10 C11 H11 125.4 . . ?
C33 C32 Mo1 175.8(5) . . ?
Mo2 C33 H33A 107.6 . . ?
Mo2 C33 H33B 107.6 . . ?
C32 C33 Mo2 118.9(5) . . ?
C32 C33 H33A 107.6 . . ?
C32 C33 H33B 107.6 . . ?
H33A C33 H33B 107.0 . . ?
N11 C45 H45 124.6 . . ?
N11 C45 C46 110.8(6) . . ?
C46 C45 H45 124.6 . . ?
C45 C46 H46 127.9 . . ?
C47 C46 C45 104.2(7) . . ?
C47 C46 H46 127.9 . . ?
N12 C47 C46 110.1(6) . . ?
N12 C47 H47 124.9 . . ?
C46 C47 H47 124.9 . . ?
C23 C18 C19 116.1(6) . . ?
C23 C18 B2 124.2(5) . . ?
C19 C18 B2 118.8(6) . . ?
C18 C23 H23 119.3 . . ?
C18 C23 C22 121.4(6) . . ?
C22 C23 H23 119.3 . . ?
C23 C22 H22 119.2 . . ?
C21 C22 C23 121.5(7) . . ?
C21 C22 H22 119.2 . . ?
C22 C21 C20 117.2(6) . . ?
C22 C21 C24 121.1(7) . . ?
C20 C21 C24 121.7(7) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 C21 121.7(6) . . ?
C19 C20 H20 119.1 . . ?
C18 C19 H19 119.0 . . ?
C20 C19 C18 122.0(6) . . ?
C20 C19 H19 119.0 . . ?
N17 C42 H42 125.0 . . ?
N17 C42 C43 110.0(6) . . ?
C43 C42 H42 125.0 . . ?
C42 C43 H43 127.5 . . ?
C42 C43 C44 105.0(6) . . ?
C44 C43 H43 127.5 . . ?
N18 C44 C43 109.4(6) . . ?
N18 C44 H44 125.3 . . ?
C43 C44 H44 125.3 . . ?
N16 C41 H41 125.5 . . ?
N16 C41 C40 109.0(6) . . ?
C40 C41 H41 125.5 . . ?
C41 C40 H40 127.5 . . ?
C39 C40 C41 105.1(6) . . ?
C39 C40 H40 127.5 . . ?
N15 C39 C40 111.0(6) . . ?
N15 C39 H39 124.5 . . ?
C40 C39 H39 124.5 . . ?
N13 C48 H48 125.1 . . ?
N13 C48 C49 109.9(6) . . ?
C49 C48 H48 125.1 . . ?
C48 C49 H49 126.9 . . ?
C50 C49 C48 106.2(6) . . ?
C50 C49 H49 126.9 . . ?
N14 C50 H50 125.6 . . ?
C49 C50 N14 108.7(5) . . ?
C49 C50 H50 125.6 . . ?
N10 C34 C35 118.8(5) . . ?
N10 C34 B4 118.3(5) . . ?
C35 C34 B4 122.8(5) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.0(5) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 120.6 . . ?
C35 C36 C37 118.8(5) . . ?
C37 C36 H36 120.6 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.4(5) . . ?
C38 C37 H37 119.8 . . ?
N10 C38 C37 119.8(5) . . ?
N10 C38 B3 118.8(5) . . ?
C37 C38 B3 120.6(5) . . ?
C63 C58 B3 120.9(6) . . ?
C59 C58 C63 115.3(6) . . ?
C59 C58 B3 122.2(6) . . ?
C58 C63 H63 119.2 . . ?
C58 C63 C62 121.6(7) . . ?
C62 C63 H63 119.2 . . ?
C63 C62 H62 119.3 . . ?
C61 C62 C63 121.4(7) . . ?
C61 C62 H62 119.3 . . ?
C62 C61 C60 117.8(7) . . ?
C62 C61 C64 120.6(8) . . ?
C60 C61 C64 121.5(8) . . ?
C61 C60 H60 119.0 . . ?
C61 C60 C59 122.1(7) . . ?
C59 C60 H60 119.0 . . ?
C58 C59 H59 119.1 . . ?
C60 C59 C58 121.8(7) . . ?
C60 C59 H59 119.1 . . ?
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 . . ?
C52 C51 C56 114.5(6) . . ?
C52 C51 B4 123.0(5) . . ?
C56 C51 B4 122.1(5) . . ?
C51 C52 H52 118.2 . . ?
C53 C52 C51 123.5(6) . . ?
C53 C52 H52 118.2 . . ?
C52 C53 H53 119.4 . . ?
C52 C53 C54 121.2(7) . . ?
C54 C53 H53 119.4 . . ?
C53 C54 C57 122.2(7) . . ?
C55 C54 C53 116.8(6) . . ?
C55 C54 C57 121.1(7) . . ?
C54 C55 H55 119.1 . . ?
C54 C55 C56 121.8(7) . . ?
C56 C55 H55 119.1 . . ?
C51 C56 H56 119.0 . . ?
C55 C56 C51 122.1(6) . . ?
C55 C56 H56 119.0 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C67 O6 C85 111.1(17) . . ?
H65A C65 H65B 109.2 . . ?
C66 C65 H65A 111.3 . . ?
C66 C65 H65B 111.3 . . ?
C85 C65 H65A 111.3 . . ?
C85 C65 H65B 111.3 . . ?
C85 C65 C66 102.2(13) . . ?
C65 C66 H66A 111.0 . . ?
C65 C66 H66B 111.0 . . ?
C65 C66 C67 103.6(11) . . ?
H66A C66 H66B 109.0 . . ?
C67 C66 H66A 111.0 . . ?
C67 C66 H66B 111.0 . . ?
O6 C67 C66 100.3(14) . . ?
O6 C67 H67A 111.7 . . ?
O6 C67 H67B 111.7 . . ?
C66 C67 H67A 111.7 . . ?
C66 C67 H67B 111.7 . . ?
H67A C67 H67B 109.5 . . ?
O6 C85 C65 108.2(15) . . ?
O6 C85 H85A 110.1 . . ?
O6 C85 H85B 110.1 . . ?
C65 C85 H85A 110.1 . . ?
C65 C85 H85B 110.1 . . ?
H85A C85 H85B 108.4 . . ?
O7 C68 H68A 110.1 . . ?
O7 C68 H68B 110.1 . . ?
O7 C68 C69 108.2(7) . . ?
H68A C68 H68B 108.4 . . ?
C69 C68 H68A 110.1 . . ?
C69 C68 H68B 110.1 . . ?
C68 C69 H69A 111.2 . . ?
C68 C69 H69B 111.2 . . ?
C68 C69 C70 103.0(6) . . ?
H69A C69 H69B 109.1 . . ?
C70 C69 H69A 111.2 . . ?
C70 C69 H69B 111.2 . . ?
C69 C70 H70A 111.4 . . ?
C69 C70 H70B 111.4 . . ?
H70A C70 H70B 109.2 . . ?
C71 C70 C69 102.1(7) . . ?
C71 C70 H70A 111.4 . . ?
C71 C70 H70B 111.4 . . ?
O7 C71 C70 106.9(7) . . ?
O7 C71 H71A 110.3 . . ?
O7 C71 H71B 110.3 . . ?
C70 C71 H71A 110.3 . . ?
C70 C71 H71B 110.3 . . ?
H71A C71 H71B 108.6 . . ?
C72 O8 C75 106.9(15) . . ?
O8 C72 H72A 110.4 . . ?
O8 C72 H72B 110.4 . . ?
O8 C72 C73 106.6(16) . . ?
H72A C72 H72B 108.6 . . ?
C73 C72 H72A 110.4 . . ?
C73 C72 H72B 110.4 . . ?
C72 C73 H73A 111.2 . . ?
C72 C73 H73B 111.2 . . ?
H73A C73 H73B 109.1 . . ?
C74 C73 C72 102.7(15) . . ?
C74 C73 H73A 111.2 . . ?
C74 C73 H73B 111.2 . . ?
C73 C74 H74A 110.3 . . ?
C73 C74 H74B 110.3 . . ?
C73 C74 C75 107.2(17) . . ?
H74A C74 H74B 108.5 . . ?
C75 C74 H74A 110.3 . . ?
C75 C74 H74B 110.3 . . ?
O8 C75 H75A 110.9 . . ?
O8 C75 H75B 110.9 . . ?
C74 C75 O8 104.4(18) . . ?
C74 C75 H75A 110.9 . . ?
C74 C75 H75B 110.9 . . ?
H75A C75 H75B 108.9 . . ?
O9 C76 H76A 110.8 . . ?
O9 C76 H76B 110.8 . . ?
O9 C76 C77 105.0(8) . . ?
H76A C76 H76B 108.8 . . ?
C77 C76 H76A 110.8 . . ?
C77 C76 H76B 110.8 . . ?
C76 C77 H77A 111.0 . . ?
C76 C77 H77B 111.0 . . ?
H77A C77 H77B 109.0 . . ?
C78 C77 C76 103.9(9) . . ?
C78 C77 H77A 111.0 . . ?
C78 C77 H77B 111.0 . . ?
C77 C78 H78A 110.5 . . ?
C77 C78 H78B 110.5 . . ?
H78A C78 H78B 108.7 . . ?
C79 C78 C77 106.2(9) . . ?
C79 C78 H78A 110.5 . . ?
C79 C78 H78B 110.5 . . ?
O9 C79 C78 107.3(9) . . ?
O9 C79 H79A 110.3 . . ?
O9 C79 H79B 110.3 . . ?
C78 C79 H79A 110.3 . . ?
C78 C79 H79B 110.3 . . ?
H79A C79 H79B 108.5 . . ?
C118 O19 C121 96(3) . . ?
O19 C118 H11A 109.6 . . ?
O19 C118 H11B 109.6 . . ?
H11A C118 H11B 108.1 . . ?
C119 C118 O19 110(3) . . ?
C119 C118 H11A 109.6 . . ?
C119 C118 H11B 109.6 . . ?
C118 C119 H11C 111.1 . . ?
C118 C119 H11D 111.1 . . ?
C118 C119 C120 103(3) . . ?
H11C C119 H11D 109.0 . . ?
C120 C119 H11C 111.1 . . ?
C120 C119 H11D 111.1 . . ?
C119 C120 H12A 110.0 . . ?
C119 C120 H12B 110.0 . . ?
H12A C120 H12B 108.4 . . ?
C121 C120 C119 109(4) . . ?
C121 C120 H12A 110.0 . . ?
C121 C120 H12B 110.0 . . ?
O19 C121 H12C 110.5 . . ?
O19 C121 H12D 110.5 . . ?
C120 C121 O19 106(4) . . ?
C120 C121 H12C 110.5 . . ?
C120 C121 H12D 110.5 . . ?
H12C C121 H12D 108.7 . . ?
C114 O18 C117 90.4(12) . . ?
O18 C114 H11E 112.1 . . ?
O18 C114 H11F 112.1 . . ?
H11E C114 H11F 109.8 . . ?
C115 C114 O18 98(3) . . ?
C115 C114 H11E 112.1 . . ?
C115 C114 H11F 112.1 . . ?
C114 C115 H11G 108.5 . . ?
C114 C115 H11H 108.5 . . ?
H11G C115 H11H 107.5 . . ?
C116 C115 C114 115(4) . . ?
C116 C115 H11G 108.5 . . ?
C116 C115 H11H 108.5 . . ?
C115 C116 H11I 112.2 . . ?
C115 C116 H11J 112.2 . . ?
C115 C116 C117 98(4) . . ?
H11I C116 H11J 109.8 . . ?
C117 C116 H11I 112.2 . . ?
C117 C116 H11J 112.2 . . ?
O18 C117 H11K 109.4 . . ?
O18 C117 H11L 109.4 . . ?
C116 C117 O18 111(3) . . ?
C116 C117 H11K 109.4 . . ?
C116 C117 H11L 109.4 . . ?
H11K C117 H11L 108.0 . . ?
C80 O10 C83 98.1(19) . . ?
O10 C80 H80A 110.5 . . ?
O10 C80 H80B 110.5 . . ?
O10 C80 C81 106(2) . . ?
H80A C80 H80B 108.7 . . ?
C81 C80 H80A 110.5 . . ?
C81 C80 H80B 110.5 . . ?
C80 C81 H81A 110.4 . . ?
C80 C81 H81B 110.4 . . ?
C80 C81 C82 106(2) . . ?
H81A C81 H81B 108.6 . . ?
C82 C81 H81A 110.4 . . ?
C82 C81 H81B 110.4 . . ?
C81 C82 H82A 112.6 . . ?
C81 C82 H82B 112.6 . . ?
H82A C82 H82B 110.1 . . ?
C83 C82 C81 96(2) . . ?
C83 C82 H82A 112.6 . . ?
C83 C82 H82B 112.6 . . ?
O10 C83 H83A 110.2 . . ?
O10 C83 H83B 110.2 . . ?
C82 C83 O10 107(2) . . ?
C82 C83 H83A 110.2 . . ?
C82 C83 H83B 110.2 . . ?
H83A C83 H83B 108.5 . . ?
C86 O13 C84 106.5(11) . . ?
O13 C84 H84A 110.2 . . ?
O13 C84 H84B 110.2 . . ?
H84A C84 H84B 108.5 . . ?
C88 C84 O13 107.3(12) . . ?
C88 C84 H84A 110.2 . . ?
C88 C84 H84B 110.2 . . ?
O13 C86 H86A 110.5 . . ?
O13 C86 H86B 110.5 . . ?
O13 C86 C87 106.3(13) . . ?
H86A C86 H86B 108.7 . . ?
C87 C86 H86A 110.5 . . ?
C87 C86 H86B 110.5 . . ?
C86 C87 H87A 110.7 . . ?
C86 C87 H87B 110.7 . . ?
H87A C87 H87B 108.8 . . ?
C88 C87 C86 105.4(13) . . ?
C88 C87 H87A 110.7 . . ?
C88 C87 H87B 110.7 . . ?
C84 C88 H88A 111.0 . . ?
C84 C88 H88B 111.0 . . ?
C87 C88 C84 103.6(13) . . ?
C87 C88 H88A 111.0 . . ?
C87 C88 H88B 111.0 . . ?
H88A C88 H88B 109.0 . . ?
C113 O17 C110 96(3) . . ?
O17 C110 H11M 113.1 . . ?
O17 C110 H11N 113.1 . . ?
O17 C110 C111 93(4) . . ?
H11M C110 H11N 110.5 . . ?
C111 C110 H11M 113.1 . . ?
C111 C110 H11N 113.1 . . ?
C110 C111 H11O 110.1 . . ?
C110 C111 H11P 110.1 . . ?
H11O C111 H11P 108.5 . . ?
C112 C111 C110 108(5) . . ?
C112 C111 H11O 110.1 . . ?
C112 C111 H11P 110.1 . . ?
C111 C112 H11Q 111.8 . . ?
C111 C112 H11R 111.8 . . ?
H11Q C112 H11R 109.6 . . ?
C113 C112 C111 100(5) . . ?
C113 C112 H11Q 111.8 . . ?
C113 C112 H11R 111.8 . . ?
O17 C113 C112 102(6) . . ?
O17 C113 H11S 111.3 . . ?
O17 C113 H11T 111.3 . . ?
C112 C113 H11S 111.3 . . ?
C112 C113 H11T 111.3 . . ?
H11S C113 H11T 109.2 . . ?
C106 O16 C109 107(4) . . ?
O16 C106 H10A 109.0 . . ?
O16 C106 H10B 109.0 . . ?
O16 C106 C107 113(3) . . ?
H10A C106 H10B 107.8 . . ?
C107 C106 H10A 109.0 . . ?
C107 C106 H10B 109.0 . . ?
C106 C107 H10C 112.4 . . ?
C106 C107 H10D 112.4 . . ?
C106 C107 C108 96.6(16) . . ?
H10C C107 H10D 110.0 . . ?
C108 C107 H10C 112.4 . . ?
C108 C107 H10D 112.4 . . ?
C107 C108 H10E 110.9 . . ?
C107 C108 H10F 111.0 . . ?
C107 C108 C109 104(4) . . ?
H10E C108 H10F 109.0 . . ?
C109 C108 H10E 111.0 . . ?
C109 C108 H10F 111.0 . . ?
O16 C109 H10G 113.4 . . ?
O16 C109 H10H 113.4 . . ?
C108 C109 O16 91(3) . . ?
C108 C109 H10G 113.4 . . ?
C108 C109 H10H 113.4 . . ?
H10G C109 H10H 110.7 . . ?
C91B O11B C92B 108.4(17) . . ?
H89A C89B H89B 107.0 . . ?
C90B C89B H89A 107.5 . . ?
C90B C89B H89B 107.5 . . ?
C90B C89B C92B 119(3) . . ?
C92B C89B H89A 107.5 . . ?
C92B C89B H89B 107.5 . . ?
C89B C90B H90A 109.3 . . ?
C89B C90B H90B 109.3 . . ?
C89B C90B C91B 111(2) . . ?
H90A C90B H90B 108.0 . . ?
C91B C90B H90A 109.3 . . ?
C91B C90B H90B 109.3 . . ?
O11B C91B C90B 100.9(19) . . ?
O11B C91B H91A 111.6 . . ?
O11B C91B H91B 111.6 . . ?
C90B C91B H91A 111.6 . . ?
C90B C91B H91B 111.6 . . ?
H91A C91B H91B 109.4 . . ?
O11B C92B H92A 112.0 . . ?
O11B C92B H92B 112.0 . . ?
C89B C92B O11B 99(2) . . ?
C89B C92B H92A 112.0 . . ?
C89B C92B H92B 112.0 . . ?
H92A C92B H92B 109.7 . . ?
C102 O15 C105 112(3) . . ?
O15 C102 H10I 112.3 . . ?
O15 C102 H10J 112.3 . . ?
O15 C102 C103 97(2) . . ?
H10I C102 H10J 109.9 . . ?
C103 C102 H10I 112.3 . . ?
C103 C102 H10J 112.3 . . ?
C102 C103 H10K 111.4 . . ?
C102 C103 H10L 111.4 . . ?
H10K C103 H10L 109.3 . . ?
C104 C103 C102 102(3) . . ?
C104 C103 H10K 111.4 . . ?
C104 C103 H10L 111.4 . . ?
C103 C104 H10M 112.7 . . ?
C103 C104 H10N 112.7 . . ?
C103 C104 C105 95(3) . . ?
H10M C104 H10N 110.1 . . ?
C105 C104 H10M 112.7 . . ?
C105 C104 H10N 112.7 . . ?
O15 C105 C104 82(3) . . ?
O15 C105 H10O 115.0 . . ?
O15 C105 H10P 115.0 . . ?
C104 C105 H10O 115.0 . . ?
C104 C105 H10P 115.0 . . ?
H10O C105 H10P 112.1 . . ?
C94 O12 C97 95(3) . . ?
O12 C94 H94A 111.0 . . ?
O12 C94 H94B 111.0 . . ?
H94A C94 H94B 109.0 . . ?
C95 C94 O12 104(3) . . ?
C95 C94 H94A 111.0 . . ?
C95 C94 H94B 111.0 . . ?
C94 C95 H95A 114.3 . . ?
C94 C95 H95B 114.3 . . ?
C94 C95 C96 86(2) . . ?
H95A C95 H95B 111.4 . . ?
C96 C95 H95A 114.3 . . ?
C96 C95 H95B 114.3 . . ?
C95 C96 H96A 111.0 . . ?
C95 C96 H96B 111.0 . . ?
H96A C96 H96B 109.0 . . ?
C97 C96 C95 104(3) . . ?
C97 C96 H96A 111.0 . . ?
C97 C96 H96B 111.0 . . ?
O12 C97 H97A 109.5 . . ?
O12 C97 H97B 109.5 . . ?
C96 C97 O12 111(3) . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 108.0 . . ?
C98 O14 C101 94.0(19) . . ?
O14 C98 H98A 112.6 . . ?
O14 C98 H98B 112.6 . . ?
O14 C98 C99 96(2) . . ?
H98A C98 H98B 110.1 . . ?
C99 C98 H98A 112.6 . . ?
C99 C98 H98B 112.6 . . ?
C98 C99 H99A 114.5 . . ?
C98 C99 H99B 114.5 . . ?
C98 C99 C100 85(4) . . ?
H99A C99 H99B 111.6 . . ?
C100 C99 H99A 114.5 . . ?
C100 C99 H99B 114.5 . . ?
C99 C100 H10Q 112.8 . . ?
C99 C100 H10R 112.8 . . ?
H10Q C100 H10R 110.3 . . ?
C101 C100 C99 95(3) . . ?
C101 C100 H10Q 112.8 . . ?
C101 C100 H10R 112.8 . . ?
O14 C101 H10S 110.6 . . ?
O14 C101 H10T 110.6 . . ?
C100 C101 O14 106(3) . . ?
C100 C101 H10S 110.6 . . ?
C100 C101 H10T 110.6 . . ?
H10S C101 H10T 108.7 . . ?
N7 B1 C25 111.9(5) . . ?
N7 B1 C5 103.9(4) . . ?
N9 B1 N7 107.8(4) . . ?
N9 B1 C25 105.3(5) . . ?
N9 B1 C5 111.2(5) . . ?
C25 B1 C5 116.6(5) . . ?
N3 B2 C1 111.3(5) . . ?
N3 B2 C18 104.7(5) . . ?
N5 B2 N3 108.4(4) . . ?
N5 B2 C1 104.3(5) . . ?
N5 B2 C18 113.1(5) . . ?
C1 B2 C18 115.0(5) . . ?
N12 B3 C38 110.9(5) . . ?
N12 B3 C58 104.1(5) . . ?
N14 B3 N12 107.0(5) . . ?
N14 B3 C38 103.5(5) . . ?
N14 B3 C58 114.1(5) . . ?
C58 B3 C38 117.0(5) . . ?
N16 B4 C34 104.3(5) . . ?
N16 B4 C51 112.6(5) . . ?
N18 B4 N16 106.5(4) . . ?
N18 B4 C34 111.4(5) . . ?
N18 B4 C51 106.5(5) . . ?
C51 B4 C34 115.2(5) . . ?
C91A O11A C90A 94.7(14) . . ?
O11A C91A H91C 112.4 . . ?
O11A C91A H91D 112.4 . . ?
H91C C91A H91D 110.0 . . ?
C89A C91A O11A 96.8(15) . . ?
C89A C91A H91C 112.4 . . ?
C89A C91A H91D 112.4 . . ?
O11A C90A H90C 113.8 . . ?
O11A C90A H90D 113.8 . . ?
H90C C90A H90D 111.0 . . ?
C92A C90A O11A 89.4(14) . . ?
C92A C90A H90C 113.8 . . ?
C92A C90A H90D 113.8 . . ?
C91A C89A H89C 109.8 . . ?
C91A C89A H89D 109.8 . . ?
C91A C89A C92A 109.3(13) . . ?
H89C C89A H89D 108.3 . . ?
C92A C89A H89C 109.8 . . ?
C92A C89A H89D 109.8 . . ?
C90A C92A H92C 113.0 . . ?
C90A C92A H92D 113.0 . . ?
C89A C92A C90A 93.8(15) . . ?
C89A C92A H92C 113.0 . . ?
C89A C92A H92D 113.0 . . ?
H92C C92A H92D 110.4 . . ?

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 N1 C1 C2 158.4(4) . . . . ?
Mo1 N1 C1 B2 -13.8(6) . . . . ?
Mo1 N1 C5 C4 -158.8(4) . . . . ?
Mo1 N1 C5 B1 14.3(6) . . . . ?
Mo1 N2 N3 C8 -177.1(4) . . . . ?
Mo1 N2 N3 B2 3.7(6) . . . . ?
Mo1 N2 C6 C7 177.1(4) . . . . ?
Mo1 N4 N5 C11 -168.8(4) . . . . ?
Mo1 N4 N5 B2 7.3(6) . . . . ?
Mo1 N4 C9 C10 167.9(4) . . . . ?
Mo1 N6 N7 C14 169.0(4) . . . . ?
Mo1 N6 N7 B1 -3.1(6) . . . . ?
Mo1 N6 C12 C13 -167.8(4) . . . . ?
Mo1 N8 N9 C17 -176.2(4) . . . . ?
Mo1 N8 N9 B1 6.3(7) . . . . ?
Mo1 N8 C15 C16 174.4(5) . . . . ?
Mo2 N10 C34 C35 -155.0(4) . . . . ?
Mo2 N10 C34 B4 20.9(6) . . . . ?
Mo2 N10 C38 C37 155.7(4) . . . . ?
Mo2 N10 C38 B3 -14.2(7) . . . . ?
Mo2 N11 N12 C47 176.3(5) . . . . ?
Mo2 N11 N12 B3 -5.6(7) . . . . ?
Mo2 N11 C45 C46 -174.9(5) . . . . ?
Mo2 N13 N14 C50 -171.9(4) . . . . ?
Mo2 N13 N14 B3 -1.8(7) . . . . ?
Mo2 N13 C48 C49 171.2(4) . . . . ?
Mo2 N15 N16 C41 175.4(4) . . . . ?
Mo2 N15 N16 B4 -0.2(6) . . . . ?
Mo2 N15 C39 C40 -175.1(4) . . . . ?
Mo2 N17 N18 C44 -174.4(3) . . . . ?
Mo2 N17 N18 B4 5.9(6) . . . . ?
Mo2 N17 C42 C43 172.6(4) . . . . ?
O7 C68 C69 C70 16.2(9) . . . . ?
O9 C76 C77 C78 -30.9(12) . . . . ?
N1 C1 C2 C3 1.0(9) . . . . ?
N1 C1 B2 N3 -45.7(7) . . . . ?
N1 C1 B2 N5 70.9(6) . . . . ?
N1 C1 B2 C18 -164.6(5) . . . . ?
N1 C5 C4 C3 0.1(8) . . . . ?
N1 C5 B1 N7 -70.5(6) . . . . ?
N1 C5 B1 N9 45.2(6) . . . . ?
N1 C5 B1 C25 165.9(5) . . . . ?
N2 N3 C8 C7 -1.0(7) . . . . ?
N2 N3 B2 N5 -58.2(6) . . . . ?
N2 N3 B2 C1 55.9(6) . . . . ?
N2 N3 B2 C18 -179.2(5) . . . . ?
N3 N2 C6 C7 -0.8(7) . . . . ?
N3 C8 C7 C6 0.5(8) . . . . ?
N4 N5 C11 C10 -2.0(6) . . . . ?
N4 N5 B2 N3 50.1(6) . . . . ?
N4 N5 B2 C1 -68.5(6) . . . . ?
N4 N5 B2 C18 165.8(4) . . . . ?
N4 C9 C10 C11 1.5(7) . . . . ?
N5 N4 C9 C10 -2.7(6) . . . . ?
N6 N7 C14 C13 1.3(7) . . . . ?
N6 N7 B1 N9 -52.2(6) . . . . ?
N6 N7 B1 C25 -167.5(5) . . . . ?
N6 N7 B1 C5 65.9(6) . . . . ?
N6 C12 C13 C14 -1.0(7) . . . . ?
N7 N6 C12 C13 1.8(7) . . . . ?
N8 N9 C17 C16 1.2(8) . . . . ?
N8 N9 B1 N7 51.5(7) . . . . ?
N8 N9 B1 C25 171.1(5) . . . . ?
N8 N9 B1 C5 -61.7(6) . . . . ?
N8 C15 C16 C17 1.8(9) . . . . ?
N9 N8 C15 C16 -1.1(8) . . . . ?
N10 C34 C35 C36 -2.3(8) . . . . ?
N10 C34 B4 N16 -74.7(6) . . . . ?
N10 C34 B4 N18 39.9(7) . . . . ?
N10 C34 B4 C51 161.4(5) . . . . ?
N10 C38 B3 N12 -43.9(7) . . . . ?
N10 C38 B3 N14 70.5(6) . . . . ?
N10 C38 B3 C58 -163.1(5) . . . . ?
N11 N12 C47 C46 -0.2(9) . . . . ?
N11 N12 B3 N14 -54.2(7) . . . . ?
N11 N12 B3 C38 58.0(7) . . . . ?
N11 N12 B3 C58 -175.4(5) . . . . ?
N11 C45 C46 C47 -2.0(10) . . . . ?
N12 N11 C45 C46 1.9(8) . . . . ?
N13 N14 C50 C49 -1.8(7) . . . . ?
N13 N14 B3 N12 56.7(7) . . . . ?
N13 N14 B3 C38 -60.5(6) . . . . ?
N13 N14 B3 C58 171.3(5) . . . . ?
N13 C48 C49 C50 0.9(8) . . . . ?
N14 N13 C48 C49 -2.0(7) . . . . ?
N15 N16 C41 C40 1.1(6) . . . . ?
N15 N16 B4 N18 -56.5(6) . . . . ?
N15 N16 B4 C34 61.5(6) . . . . ?
N15 N16 B4 C51 -172.9(4) . . . . ?
N16 N15 C39 C40 1.3(7) . . . . ?
N16 C41 C40 C39 -0.4(7) . . . . ?
N17 N18 C44 C43 0.6(6) . . . . ?
N17 N18 B4 N16 54.7(6) . . . . ?
N17 N18 B4 C34 -58.4(7) . . . . ?
N17 N18 B4 C51 175.1(5) . . . . ?
N17 C42 C43 C44 0.5(7) . . . . ?
N18 N17 C42 C43 -0.2(7) . . . . ?
C1 N1 C5 C4 3.8(8) . . . . ?
C1 N1 C5 B1 176.9(5) . . . . ?
C25 C26 C27 C28 1.2(10) . . . . ?
C26 C25 C30 C29 3.8(10) . . . . ?
C26 C25 B1 N7 -153.9(6) . . . . ?
C26 C25 B1 N9 89.2(7) . . . . ?
C26 C25 B1 C5 -34.6(8) . . . . ?
C26 C27 C28 C29 0.3(10) . . . . ?
C26 C27 C28 C31 -179.5(7) . . . . ?
C27 C28 C29 C30 0.2(10) . . . . ?
C28 C29 C30 C25 -2.5(10) . . . . ?
C30 C25 C26 C27 -3.1(9) . . . . ?
C30 C25 B1 N7 34.8(8) . . . . ?
C30 C25 B1 N9 -82.1(7) . . . . ?
C30 C25 B1 C5 154.1(6) . . . . ?
C15 N8 N9 C17 -0.1(7) . . . . ?
C15 N8 N9 B1 -177.5(5) . . . . ?
C15 C16 C17 N9 -1.8(9) . . . . ?
C17 N9 B1 N7 -125.4(6) . . . . ?
C17 N9 B1 C25 -5.8(8) . . . . ?
C17 N9 B1 C5 121.4(6) . . . . ?
C31 C28 C29 C30 -179.9(6) . . . . ?
C12 N6 N7 C14 -1.9(6) . . . . ?
C12 N6 N7 B1 -174.0(5) . . . . ?
C12 C13 C14 N7 -0.2(7) . . . . ?
C14 N7 B1 N9 137.7(6) . . . . ?
C14 N7 B1 C25 22.3(8) . . . . ?
C14 N7 B1 C5 -104.2(7) . . . . ?
C5 N1 C1 C2 -4.4(8) . . . . ?
C5 N1 C1 B2 -176.6(5) . . . . ?
C5 C4 C3 C2 -3.3(9) . . . . ?
C4 C5 B1 N7 102.3(6) . . . . ?
C4 C5 B1 N9 -142.0(5) . . . . ?
C4 C5 B1 C25 -21.3(8) . . . . ?
C4 C3 C2 C1 2.7(9) . . . . ?
C2 C1 B2 N3 142.3(5) . . . . ?
C2 C1 B2 N5 -101.0(6) . . . . ?
C2 C1 B2 C18 23.4(8) . . . . ?
C8 N3 B2 N5 122.7(6) . . . . ?
C8 N3 B2 C1 -123.2(6) . . . . ?
C8 N3 B2 C18 1.7(8) . . . . ?
C8 C7 C6 N2 0.2(7) . . . . ?
C6 N2 N3 C8 1.1(6) . . . . ?
C6 N2 N3 B2 -178.1(5) . . . . ?
C9 N4 N5 C11 2.9(6) . . . . ?
C9 N4 N5 B2 179.0(5) . . . . ?
C9 C10 C11 N5 0.3(7) . . . . ?
C11 N5 B2 N3 -134.8(6) . . . . ?
C11 N5 B2 C1 106.5(7) . . . . ?
C11 N5 B2 C18 -19.1(8) . . . . ?
C45 N11 N12 C47 -1.0(7) . . . . ?
C45 N11 N12 B3 177.1(6) . . . . ?
C45 C46 C47 N12 1.3(10) . . . . ?
C47 N12 B3 N14 123.5(7) . . . . ?
C47 N12 B3 C38 -124.3(7) . . . . ?
C47 N12 B3 C58 2.3(9) . . . . ?
C18 C23 C22 C21 0.3(10) . . . . ?
C23 C18 C19 C20 1.2(10) . . . . ?
C23 C18 B2 N3 86.3(7) . . . . ?
C23 C18 B2 N5 -31.5(8) . . . . ?
C23 C18 B2 C1 -151.2(6) . . . . ?
C23 C22 C21 C20 1.5(10) . . . . ?
C23 C22 C21 C24 178.7(6) . . . . ?
C22 C21 C20 C19 -1.9(10) . . . . ?
C21 C20 C19 C18 0.5(11) . . . . ?
C19 C18 C23 C22 -1.6(9) . . . . ?
C19 C18 B2 N3 -82.5(6) . . . . ?
C19 C18 B2 N5 159.7(6) . . . . ?
C19 C18 B2 C1 40.1(8) . . . . ?
C42 N17 N18 C44 -0.3(6) . . . . ?
C42 N17 N18 B4 180.0(5) . . . . ?
C42 C43 C44 N18 -0.7(7) . . . . ?
C44 N18 B4 N16 -125.0(6) . . . . ?
C44 N18 B4 C34 121.9(6) . . . . ?
C44 N18 B4 C51 -4.6(8) . . . . ?
C41 N16 B4 N18 129.1(6) . . . . ?
C41 N16 B4 C34 -112.9(6) . . . . ?
C41 N16 B4 C51 12.7(8) . . . . ?
C41 C40 C39 N15 -0.6(7) . . . . ?
C39 N15 N16 C41 -1.5(6) . . . . ?
C39 N15 N16 B4 -177.1(5) . . . . ?
C48 N13 N14 C50 2.3(6) . . . . ?
C48 N13 N14 B3 172.4(5) . . . . ?
C48 C49 C50 N14 0.5(7) . . . . ?
C50 N14 B3 N12 -135.7(6) . . . . ?
C50 N14 B3 C38 107.1(7) . . . . ?
C50 N14 B3 C58 -21.1(9) . . . . ?
C34 N10 C38 C37 -4.9(8) . . . . ?
C34 N10 C38 B3 -174.8(5) . . . . ?
C34 C35 C36 C37 -2.3(9) . . . . ?
C35 C34 B4 N16 101.0(6) . . . . ?
C35 C34 B4 N18 -144.4(5) . . . . ?
C35 C34 B4 C51 -22.9(8) . . . . ?
C35 C36 C37 C38 3.5(9) . . . . ?
C36 C37 C38 N10 0.1(9) . . . . ?
C36 C37 C38 B3 169.8(6) . . . . ?
C37 C38 B3 N12 146.2(5) . . . . ?
C37 C38 B3 N14 -99.4(6) . . . . ?
C37 C38 B3 C58 27.1(8) . . . . ?
C38 N10 C34 C35 5.9(8) . . . . ?
C38 N10 C34 B4 -178.2(5) . . . . ?
C58 C63 C62 C61 0.2(13) . . . . ?
C63 C58 C59 C60 -0.6(10) . . . . ?
C63 C58 B3 N12 77.7(8) . . . . ?
C63 C58 B3 N14 -38.6(9) . . . . ?
C63 C58 B3 C38 -159.6(6) . . . . ?
C63 C62 C61 C60 -0.4(13) . . . . ?
C63 C62 C61 C64 177.7(8) . . . . ?
C62 C61 C60 C59 0.1(12) . . . . ?
C61 C60 C59 C58 0.4(12) . . . . ?
C59 C58 C63 C62 0.3(11) . . . . ?
C59 C58 B3 N12 -87.0(7) . . . . ?
C59 C58 B3 N14 156.7(6) . . . . ?
C59 C58 B3 C38 35.7(9) . . . . ?
C24 C21 C20 C19 -179.1(7) . . . . ?
C51 C52 C53 C54 0.7(11) . . . . ?
C52 C51 C56 C55 1.6(10) . . . . ?
C52 C51 B4 N16 -151.4(6) . . . . ?
C52 C51 B4 N18 92.2(7) . . . . ?
C52 C51 B4 C34 -32.0(8) . . . . ?
C52 C53 C54 C55 2.1(11) . . . . ?
C52 C53 C54 C57 -178.4(7) . . . . ?
C53 C54 C55 C56 -3.0(11) . . . . ?
C54 C55 C56 C51 1.2(11) . . . . ?
C56 C51 C52 C53 -2.5(10) . . . . ?
C56 C51 B4 N16 36.5(8) . . . . ?
C56 C51 B4 N18 -79.9(7) . . . . ?
C56 C51 B4 C34 155.9(6) . . . . ?
C64 C61 C60 C59 -178.0(8) . . . . ?
C57 C54 C55 C56 177.5(7) . . . . ?
C65 C66 C67 O6 -19.9(19) . . . . ?
C66 C65 C85 O6 23(2) . . . . ?
C67 O6 C85 C65 -41(3) . . . . ?
C85 O6 C67 C66 36(3) . . . . ?
C85 C65 C66 C67 -2.0(16) . . . . ?
C68 O7 C71 C70 -24.8(10) . . . . ?
C68 C69 C70 C71 -29.5(9) . . . . ?
C69 C70 C71 O7 34.1(9) . . . . ?
C71 O7 C68 C69 5.0(10) . . . . ?
O8 C72 C73 C74 36(2) . . . . ?
C72 O8 C75 C74 17(2) . . . . ?
C72 C73 C74 C75 -23(2) . . . . ?
C73 C74 C75 O8 6(3) . . . . ?
C75 O8 C72 C73 -32(2) . . . . ?
C76 O9 C79 C78 -20.3(13) . . . . ?
C76 C77 C78 C79 18.4(14) . . . . ?
C77 C78 C79 O9 0.3(14) . . . . ?
C79 O9 C76 C77 31.9(11) . . . . ?
O19 C118 C119 C120 -17(5) . . . . ?
C118 O19 C121 C120 -39(6) . . . . ?
C118 C119 C120 C121 -11(6) . . . . ?
C119 C120 C121 O19 32(6) . . . . ?
C121 O19 C118 C119 32(5) . . . . ?
O18 C114 C115 C116 -48(6) . . . . ?
C114 O18 C117 C116 -41(5) . . . . ?
C114 C115 C116 C117 20(7) . . . . ?
C115 C116 C117 O18 16(6) . . . . ?
C117 O18 C114 C115 46(4) . . . . ?
O10 C80 C81 C82 0(3) . . . . ?
C80 O10 C83 C82 -53(3) . . . . ?
C80 C81 C82 C83 -32(3) . . . . ?
C81 C82 C83 O10 48(3) . . . . ?
C83 O10 C80 C81 25(3) . . . . ?
O13 C84 C88 C87 12.9(19) . . . . ?
O13 C86 C87 C88 34.3(18) . . . . ?
C84 O13 C86 C87 -25.4(16) . . . . ?
C86 O13 C84 C88 7.7(18) . . . . ?
C86 C87 C88 C84 -28(2) . . . . ?
O17 C110 C111 C112 30(9) . . . . ?
C110 O17 C113 C112 64(7) . . . . ?
C110 C111 C112 C113 5(12) . . . . ?
C111 C112 C113 O17 -43(10) . . . . ?
C113 O17 C110 C111 -54(4) . . . . ?
O16 C106 C107 C108 -15(7) . . . . ?
C106 O16 C109 C108 41(5) . . . . ?
C106 C107 C108 C109 44(5) . . . . ?
C107 C108 C109 O16 -51(5) . . . . ?
C109 O16 C106 C107 -17(7) . . . . ?
C89B C90B C91B O11B -11(3) . . . . ?
C90B C89B C92B O11B -2(4) . . . . ?
C91B O11B C92B C89B -5(3) . . . . ?
C92B O11B C91B C90B 9(2) . . . . ?
C92B C89B C90B C91B 9(4) . . . . ?
O15 C102 C103 C104 17(5) . . . . ?
C102 O15 C105 C104 -61(4) . . . . ?
C102 C103 C104 C105 -55(4) . . . . ?
C103 C104 C105 O15 62(3) . . . . ?
C105 O15 C102 C103 31(5) . . . . ?
O12 C94 C95 C96 -60(3) . . . . ?
C94 O12 C97 C96 -16(4) . . . . ?
C94 C95 C96 C97 49(4) . . . . ?
C95 C96 C97 O12 -19(5) . . . . ?
C97 O12 C94 C95 54(4) . . . . ?
O14 C98 C99 C100 78(3) . . . . ?
C98 O14 C101 C100 22(5) . . . . ?
C98 C99 C100 C101 -56(4) . . . . ?
C99 C100 C101 O14 23(5) . . . . ?
C101 O14 C98 C99 -64(4) . . . . ?
B1 N7 C14 C13 172.3(6) . . . . ?
B1 N9 C17 C16 178.4(6) . . . . ?
B1 C25 C26 C27 -175.1(6) . . . . ?
B1 C25 C30 C29 175.7(6) . . . . ?
B1 C5 C4 C3 -172.7(5) . . . . ?
B2 N3 C8 C7 178.2(5) . . . . ?
B2 N5 C11 C10 -177.4(5) . . . . ?
B2 C1 C2 C3 172.9(6) . . . . ?
B2 C18 C23 C22 -170.7(6) . . . . ?
B2 C18 C19 C20 170.9(6) . . . . ?
B3 N12 C47 C46 -178.2(7) . . . . ?
B3 N14 C50 C49 -170.4(6) . . . . ?
B3 C58 C63 C62 -165.4(7) . . . . ?
B3 C58 C59 C60 164.9(6) . . . . ?
B4 N16 C41 C40 176.0(6) . . . . ?
B4 N18 C44 C43 -179.6(5) . . . . ?
B4 C34 C35 C36 -177.9(5) . . . . ?
B4 C51 C52 C53 -175.2(6) . . . . ?
B4 C51 C56 C55 174.3(6) . . . . ?
O11A C91A C89A C92A 10(4) . . . . ?
O11A C90A C92A C89A -61(2) . . . . ?
C91A O11A C90A C92A 71(2) . . . . ?
C91A C89A C92A C90A 34(3) . . . . ?
C90A O11A C91A C89A -49(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
