# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_MUV27-bpy-c3
_database_code_depnum_ccdc_archive 'CCDC 2258028'
loop_
_audit_author_name
_audit_author_address
'Inigo J. Vitorica Yrezabal'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2023-04-21 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
_audit_creation_date             2023-04-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C66 H45.716 Mo6 N6 O30, 3(C2 H8 N), 4.202(C3 H7 N1 O1)'
_chemical_formula_sum            'C85.08 H101.63 Mo6 N13.36 O34.36'
_chemical_formula_weight         2436.82
_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'
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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   39.015(4)
_cell_length_b                   39.015(4)
_cell_length_c                   13.9911(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     18444(4)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    1061
_cell_measurement_temperature    149.8(4)
_cell_measurement_theta_max      36.3630
_cell_measurement_theta_min      3.3790
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.135
_exptl_absorpt_coefficient_mu    5.468
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             7395
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1699
_diffrn_reflns_av_unetI/netI     0.1369
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12642
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        41.103
_diffrn_reflns_theta_max         41.103
_diffrn_reflns_theta_min         2.265
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.8(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00  54.00   1.00   80.00    --  -35.40 -13.00 -90.00   51
  2  ω    -54.00 -26.00   1.00   80.00    --  -35.40 -13.00 -90.00   28
  3  ω    -56.00  40.00   1.00   80.00    --  -35.40  76.00 150.00   96
  4  ω   -123.00   4.00   1.00   80.00    --  -35.40 -36.00-114.00  127
  5  ω    -66.00  19.00   1.00   80.00    --  -35.40  57.00 -30.00   85
  6  ω   -119.00 -11.00   1.00   80.00    --  -35.40 -65.00-111.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0284293000
_diffrn_orient_matrix_UB_12      -0.0204328000
_diffrn_orient_matrix_UB_13      -0.0840764000
_diffrn_orient_matrix_UB_21      0.0308166000
_diffrn_orient_matrix_UB_22      0.0305436000
_diffrn_orient_matrix_UB_23      -0.0694287000
_diffrn_orient_matrix_UB_31      0.0179553000
_diffrn_orient_matrix_UB_32      -0.0269765000
_diffrn_orient_matrix_UB_33      -0.0145708000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1408
_reflns_number_total             2615
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.054
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         2615
_refine_ls_number_restraints     231
_refine_ls_R_factor_all          0.1744
_refine_ls_R_factor_gt           0.1145
_refine_ls_restrained_S_all      0.998
_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          0.2869
_refine_ls_wR_factor_ref         0.3268
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C29-C28
 2.4 with sigma of 0.02
 C26-C22
 1.45 with sigma of 0.02
 C11-N3 \\sim C18-N2
 with sigma of 0.02
 C9-C10 \\sim C16-C17
 with sigma of 0.02
 C9-C11 \\sim C16-C18
 with sigma of 0.04
 C10-C11 \\sim C17-C18
 with sigma of 0.02
 C9-C12 \\sim C16-C14
 with sigma of 0.04
 C10-N3 \\sim C17-N2
 with sigma of 0.04
 N3-C12 \\sim N2-C14
 with sigma of 0.02
 C8-C9 \\sim C8-C16
 with sigma of 0.02
 C11-C12 \\sim C18-C14
 with sigma of 0.04
 C8-C13 \\sim C8-C15
 with sigma of 0.04
 N13S-C14S \\sim N13S-C15S
 with sigma of 0.02
 C8-C10 \\sim C8-C17
 with sigma of 0.04
 C13-C10 \\sim C15-C17
 with sigma of 0.04
 C13-C9 \\sim C15-C16
 with sigma of 0.02
 C13-N3 \\sim C15-N2
 with sigma of 0.04
 C13-C12 \\sim C15-C14
 with sigma of 0.02
 N8S-C9S \\sim N8S-C10S
 with sigma of 0.02
 N4-C29 \\sim N4-C28
 with sigma of 0.02
2. Restrained planarity
 C12S, O11S, N13S, C14S, C15S
 with sigma of 0.1
 C7S, O6S, N8S, C9S, C10S
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
N4: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C13 \\sim C10 \\sim C11 \\sim N3 \\sim C12 \\sim C9: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004 within 2A
C17 \\sim C18 \\sim N3 \\sim C14 \\sim C15 \\sim C16: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
C14S \\sim C12S \\sim O11S \\sim N13S \\sim C15S: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 2A
C12S \\sim O11S \\sim N13S \\sim C14S \\sim C15S: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C7S \\sim N8S \\sim C10S \\sim C9S \\sim O6S: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 2A
C7S \\sim O6S \\sim N8S \\sim C9S \\sim C10S: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C29 \\sim N4 \\sim C28: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C6 \\sim C7 \\sim C3 \\sim C8: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 2A
C5 \\sim N1 \\sim C1 \\sim C2 \\sim C3 \\sim C4: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C12S, O11S, N13S, C14S, C15S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7S, O6S, N8S, C9S, C10S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C12S)=Sof(H12S)=Sof(O11S)=Sof(N13S)=Sof(C14S)=Sof(H14A)=Sof(H14B)=
 Sof(H14C)=Sof(C15S)=Sof(H15A)=Sof(H15B)=Sof(H15C)=1-FVAR(1)
 Sof(H8A)=Sof(H8B)=FVAR(1)
 Sof(C7S)=Sof(H7S)=Sof(O6S)=Sof(N8S)=Sof(C9S)=Sof(H9SA)=Sof(H9SB)=Sof(H9SC)=
 Sof(C10S)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(2)
 Sof(C18)=Sof(H18)=Sof(C17)=Sof(H17)=Sof(C16)=Sof(C15)=Sof(H15)=Sof(C14)=
 Sof(H14)=Sof(N2)=1-FVAR(3)
 Sof(N3)=Sof(C11)=Sof(H11)=Sof(C10)=Sof(H10)=Sof(C9)=Sof(C13)=Sof(H13)=
 Sof(C12)=Sof(H12)=FVAR(3)
6.a Free rotating group:
 C12S(O11S,N13S,C14S,C15S), C7S(O6S,N8S,C9S,C10S)
6.b Secondary CH2 refined with riding coordinates:
 N4(H4A,H4B), C8(H8A,H8B), C6(H6A,H6B), C7(H7A,H7B)
6.c Me refined with riding coordinates:
 C14S(H14A,H14B,H14C), C15S(H15A,H15B,H15C), C9S(H9SA,H9SB,H9SC), C10S(H10A,
 H10B,H10C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
6.d Aromatic/amide H refined with riding coordinates:
 C21(H21), C25(H25), C23(H23), C1(H1), C2(H2), C4(H4), C5(H5), C11(H11),
 C10(H10), C13(H13), C12(H12), C12S(H12S), C7S(H7S), C18(H18), C17(H17),
 C15(H15), C14(H14)
6.e Fitted hexagon refined as free rotating group:
 C21(C20,C25,C24,C23,C22), C1(C2,C3,C4,C5,N1), N3(C11,C10,C9,C13,C12), C18(C17,
 C16,C15,C14,N2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo2 Mo 0.13462(8) 0.50215(8) 0.43923(16) 0.1109(14) Uani 1 1 d . . . . .
Mo1 Mo 0.11876(8) 0.55760(8) 0.44156(17) 0.1139(14) Uani 1 1 d . . . . .
O8 O 0.3029(5) 0.4858(5) 0.7381(11) 0.106(6) Uani 1 1 d . . . . .
O2 O 0.0904(5) 0.5052(5) 0.4812(11) 0.110(4) Uani 1 1 d . . . . .
O5 O 0.1848(6) 0.4983(6) 0.4491(12) 0.120(5) Uani 1 1 d . . . . .
O7 O 0.2391(6) 0.4730(6) 0.7397(11) 0.103(6) Uani 1 1 d . . . . .
O9 O 0.3834(6) 0.5341(6) 0.4515(12) 0.122(6) Uani 1 1 d . . . . .
O3 O 0.1003(5) 0.5555(5) 0.3302(12) 0.119(5) Uani 1 1 d . . . . .
O1 O 0.1665(5) 0.5569(5) 0.4212(11) 0.107(4) Uani 1 1 d . . . . .
O10 O 0.3605(6) 0.5535(7) 0.3279(14) 0.141(7) Uani 1 1 d . . . . .
O4 O 0.1203(5) 0.4824(5) 0.3247(11) 0.114(5) Uani 1 1 d . . . . .
C27 C 0.2707(10) 0.4849(9) 0.702(2) 0.105(8) Uani 1 1 d . . . . .
O6 O 0.2231(6) 0.5310(7) 0.3283(14) 0.143(7) Uani 1 1 d . . . . .
C21 C 0.2861(6) 0.5245(5) 0.4103(10) 0.105(8) Uani 1 1 d G . . . .
H21 H 0.288849 0.532935 0.345705 0.126 Uiso 1 1 calc R U . . .
C20 C 0.2509(5) 0.5126(6) 0.4588(13) 0.120(9) Uani 1 1 d G . . . .
C25 C 0.2469(5) 0.5001(6) 0.5533(13) 0.119(9) Uani 1 1 d G . . . .
H25 H 0.222785 0.492005 0.586491 0.143 Uiso 1 1 calc R U . . .
C24 C 0.2782(6) 0.4996(5) 0.5993(10) 0.102(7) Uani 1 1 d G . . . .
C23 C 0.3135(5) 0.5115(6) 0.5508(13) 0.128(10) Uani 1 1 d G . . . .
H23 H 0.334908 0.511179 0.582239 0.154 Uiso 1 1 calc R U . . .
C22 C 0.3175(5) 0.5239(6) 0.4563(13) 0.125(9) Uani 1 1 d DG . . . .
C26 C 0.3567(7) 0.5376(9) 0.412(2) 0.108(8) Uani 1 1 d D . . . .
N4 N 0.1966(11) 0.5773(11) 0.235(2) 0.226(16) Uani 1 1 d D U . . .
H4A H 0.190264 0.592043 0.273591 0.271 Uiso 1 1 calc R U . . .
H4B H 0.199353 0.559765 0.271969 0.271 Uiso 1 1 calc R U . . .
C8 C 0.0766(14) 0.3067(13) 0.660(3) 0.208(15) Uiso 1 1 d D U . . .
H8A H 0.084271 0.308518 0.591606 0.250 Uiso 0.12(4) 1 calc R U P A -1
H8B H 0.074080 0.281994 0.685816 0.250 Uiso 0.12(4) 1 calc R U P A -1
C19 C 0.2160(10) 0.5113(11) 0.407(2) 0.130(9) Uani 1 1 d . . . . .
C1 C 0.0730(7) 0.4287(7) 0.5611(16) 0.156(11) Uiso 1 1 d G U . . .
H1 H 0.066836 0.447394 0.587658 0.187 Uiso 1 1 calc R U . . .
C2 C 0.0489(6) 0.3886(8) 0.5802(16) 0.171(11) Uiso 1 1 d G U . . .
H2 H 0.026219 0.379889 0.619739 0.205 Uiso 1 1 calc R U . . .
C3 C 0.0579(7) 0.3613(5) 0.5413(18) 0.168(11) Uiso 1 1 d G U . . .
C4 C 0.0910(8) 0.3740(7) 0.4834(17) 0.164(11) Uiso 1 1 d G U . . .
H4 H 0.097177 0.355332 0.456874 0.197 Uiso 1 1 calc R U . . .
C5 C 0.1151(6) 0.4141(8) 0.4644(14) 0.175(12) Uiso 1 1 d G U . . .
H5 H 0.137794 0.422837 0.424792 0.209 Uiso 1 1 calc R U . . .
N1 N 0.1061(6) 0.4415(5) 0.5032(15) 0.138(8) Uiso 1 1 d G U . . .
C6 C 0.0277(12) 0.3175(12) 0.566(3) 0.209(13) Uiso 1 1 d . U . . .
H6A H 0.027257 0.300165 0.513341 0.250 Uiso 1 1 calc R U . . .
H6B H 0.000870 0.314090 0.571149 0.250 Uiso 1 1 calc R U . . .
N3 N 0.1734(12) 0.4087(9) 0.814(3) 0.186(11) Uiso 0.58(2) 1 d DG U P B -1
C11 C 0.1819(9) 0.3915(13) 0.737(3) 0.186(11) Uiso 0.58(2) 1 d DG U P B -1
H11 H 0.208501 0.401526 0.717243 0.224 Uiso 0.58(2) 1 calc R U P B -1
C10 C 0.1514(15) 0.3596(13) 0.689(3) 0.186(11) Uiso 0.58(2) 1 d DG U P B -1
H10 H 0.157155 0.347815 0.636725 0.224 Uiso 0.58(2) 1 calc R U P B -1
C9 C 0.1124(12) 0.3448(9) 0.718(3) 0.186(11) Uiso 0.58(2) 1 d DG U P B -1
C13 C 0.1039(9) 0.3620(12) 0.795(3) 0.186(11) Uiso 0.58(2) 1 d DG U P B -1
H13 H 0.077267 0.351971 0.814414 0.223 Uiso 0.58(2) 1 calc R U P B -1
C12 C 0.1344(15) 0.3939(12) 0.843(3) 0.186(11) Uiso 0.58(2) 1 d DG U P B -1
H12 H 0.128613 0.405683 0.894934 0.223 Uiso 0.58(2) 1 calc R U P B -1
C7 C 0.0394(14) 0.3046(14) 0.665(3) 0.227(15) Uiso 1 1 d . U . . .
H7A H 0.040049 0.322121 0.717195 0.272 Uiso 1 1 calc R U . . .
H7B H 0.018877 0.277148 0.681358 0.272 Uiso 1 1 calc R U . . .
C12S C 0.1232(17) 0.4255(14) 0.111(4) 0.52(4) Uiso 0.88(4) 1 d G U P A 1
H12S H 0.130506 0.452712 0.113612 0.623 Uiso 0.88(4) 1 calc R U P A 1
O11S O 0.1430(18) 0.4154(19) 0.159(4) 0.53(4) Uiso 0.88(4) 1 d G U P A 1
N13S N 0.0914(15) 0.4013(16) 0.056(3) 0.52(4) Uiso 0.88(4) 1 d DG U P A 1
C14S C 0.070(2) 0.416(2) 0.002(6) 0.51(5) Uiso 0.88(4) 1 d DG U P A 1
H14A H 0.048149 0.394345 -0.033123 0.760 Uiso 0.88(4) 1 calc R U P A 1
H14B H 0.058805 0.427710 0.046302 0.760 Uiso 0.88(4) 1 calc R U P A 1
H14C H 0.087666 0.436437 -0.042988 0.760 Uiso 0.88(4) 1 calc R U P A 1
C15S C 0.078(2) 0.3593(16) 0.049(7) 0.53(5) Uiso 0.88(4) 1 d DG U P A 1
H15A H 0.055317 0.346495 0.005981 0.799 Uiso 0.88(4) 1 calc R U P A 1
H15B H 0.099759 0.355894 0.022893 0.799 Uiso 0.88(4) 1 calc R U P A 1
H15C H 0.070896 0.347184 0.112169 0.799 Uiso 0.88(4) 1 calc R U P A 1
C7S C 0.308(2) 0.610(2) 0.514(6) 0.40(4) Uiso 0.52(3) 1 d G U P C -1
H7S H 0.324610 0.611392 0.463056 0.481 Uiso 0.52(3) 1 calc R U P C -1
O6S O 0.314(3) 0.601(3) 0.593(7) 0.47(5) Uiso 0.52(3) 1 d G U P C -1
N8S N 0.2778(17) 0.6169(14) 0.492(5) 0.39(4) Uiso 0.52(3) 1 d DG U P C -1
C9S C 0.272(3) 0.627(3) 0.395(5) 0.38(5) Uiso 0.52(3) 1 d DG U P C -1
H9SA H 0.249302 0.631072 0.394031 0.570 Uiso 0.52(3) 1 calc R U P C -1
H9SB H 0.295869 0.651290 0.374968 0.570 Uiso 0.52(3) 1 calc R U P C -1
H9SC H 0.267370 0.605355 0.351741 0.570 Uiso 0.52(3) 1 calc R U P C -1
C10S C 0.250(2) 0.615(3) 0.565(6) 0.28(4) Uiso 0.52(3) 1 d DG U P C -1
H10A H 0.230968 0.620772 0.536892 0.423 Uiso 0.52(3) 1 calc R U P C -1
H10B H 0.236519 0.588001 0.592374 0.423 Uiso 0.52(3) 1 calc R U P C -1
H10C H 0.265005 0.633929 0.615703 0.423 Uiso 0.52(3) 1 calc R U P C -1
C18 C 0.1480(14) 0.4113(11) 0.768(3) 0.194(18) Uiso 0.42(2) 1 d DG U P B -2
H18 H 0.153612 0.437778 0.758814 0.232 Uiso 0.42(2) 1 calc R U P B -2
C17 C 0.1152(14) 0.3803(16) 0.724(4) 0.19(2) Uiso 0.42(2) 1 d DG U P B -2
H17 H 0.098295 0.385548 0.685116 0.229 Uiso 0.42(2) 1 calc R U P B -2
C16 C 0.1070(12) 0.3416(13) 0.737(4) 0.19(2) Uiso 0.42(2) 1 d DG U P B -2
C15 C 0.1317(15) 0.3339(9) 0.793(4) 0.18(2) Uiso 0.42(2) 1 d DG U P B -2
H15 H 0.126062 0.307470 0.801991 0.221 Uiso 0.42(2) 1 calc R U P B -2
C14 C 0.1645(12) 0.3649(13) 0.837(3) 0.182(17) Uiso 0.42(2) 1 d DG U P B -2
H14 H 0.181378 0.359700 0.875690 0.218 Uiso 0.42(2) 1 calc R U P B -2
N2 N 0.1727(8) 0.4036(10) 0.824(3) 0.068(15) Uiso 0.42(2) 1 d DG . P B -2
C28 C 0.2339(10) 0.6031(10) 0.189(3) 0.227(17) Uani 1 1 d D U . . .
H28A H 0.254254 0.616829 0.237916 0.341 Uiso 1 1 calc R U . . .
H28B H 0.241304 0.587489 0.148249 0.341 Uiso 1 1 calc R U . . .
H28C H 0.231405 0.622647 0.150016 0.341 Uiso 1 1 calc R U . . .
C29 C 0.1644(10) 0.5556(13) 0.169(3) 0.25(2) Uani 1 1 d D U . . .
H29A H 0.140020 0.538756 0.204283 0.371 Uiso 1 1 calc R U . . .
H29B H 0.160654 0.574293 0.129088 0.371 Uiso 1 1 calc R U . . .
H29C H 0.170553 0.539135 0.127321 0.371 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo2 Mo1 2.531(4) . ?
Mo2 O8 2.273(16) 14_456 ?
Mo2 O2 1.882(18) . ?
Mo2 O5 2.04(2) . ?
Mo2 O1 1.876(18) . ?
Mo2 O4 1.744(16) . ?
Mo2 N1 2.238(16) . ?
Mo1 O2 1.858(18) . ?
Mo1 O7 2.242(17) 14_456 ?
Mo1 O9 2.00(2) 3_565 ?
Mo1 O3 1.700(17) . ?
Mo1 O1 1.896(18) . ?
O8 C27 1.34(3) . ?
O5 C19 1.21(3) . ?
O7 C27 1.20(3) . ?
O9 C26 1.24(3) . ?
O10 C26 1.30(3) . ?
C27 C24 1.51(3) . ?
O6 C19 1.30(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.3900 . ?
C21 C22 1.3900 . ?
C20 C25 1.3900 . ?
C20 C19 1.52(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.3900 . ?
C24 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C22 1.3900 . ?
C22 C26 1.485(18) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 C28 1.44(3) . ?
N4 C29 1.45(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.66(5) . ?
C8 C7 1.41(5) . ?
C8 C16 1.67(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.3900 . ?
C1 N1 1.3900 . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 C6 1.55(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 N1 1.3900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.62(5) . ?
N3 C11 1.3900 . ?
N3 C12 1.3900 . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C9 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C12 1.3900 . ?
C12 H12 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C12S H12S 0.9500 . ?
C12S O11S 1.2241 . ?
C12S N13S 1.3646 . ?
N13S C14S 1.4515 . ?
N13S C15S 1.4545 . ?
C14S H14A 0.9800 . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?
C15S H15A 0.9800 . ?
C15S H15B 0.9800 . ?
C15S H15C 0.9800 . ?
C7S H7S 0.9500 . ?
C7S O6S 1.2245 . ?
C7S N8S 1.3629 . ?
N8S C9S 1.4521 . ?
N8S C10S 1.4556 . ?
C9S H9SA 0.9800 . ?
C9S H9SB 0.9800 . ?
C9S H9SC 0.9800 . ?
C10S H10A 0.9800 . ?
C10S H10B 0.9800 . ?
C10S H10C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C18 N2 1.3900 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C16 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 N2 1.3900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
O8 Mo2 Mo1 87.6(5) 14_456 . ?
O2 Mo2 Mo1 47.0(5) . . ?
O2 Mo2 O8 82.3(7) . 14_456 ?
O2 Mo2 O5 158.0(7) . . ?
O2 Mo2 N1 87.5(9) . . ?
O5 Mo2 Mo1 135.6(6) . . ?
O5 Mo2 O8 76.3(7) . 14_456 ?
O5 Mo2 N1 83.3(8) . . ?
O1 Mo2 Mo1 48.2(5) . . ?
O1 Mo2 O8 84.6(6) . 14_456 ?
O1 Mo2 O2 94.4(8) . . ?
O1 Mo2 O5 88.8(8) . . ?
O1 Mo2 N1 162.6(7) . . ?
O4 Mo2 Mo1 103.1(6) . . ?
O4 Mo2 O8 168.7(8) . 14_456 ?
O4 Mo2 O2 102.2(8) . . ?
O4 Mo2 O5 98.0(8) . . ?
O4 Mo2 O1 105.2(7) . . ?
O4 Mo2 N1 91.2(8) . . ?
N1 Mo2 Mo1 134.0(7) . . ?
N1 Mo2 O8 78.5(7) . 14_456 ?
O2 Mo1 Mo2 47.8(5) . . ?
O2 Mo1 O7 82.5(7) . 14_456 ?
O2 Mo1 O9 158.7(7) . 3_565 ?
O2 Mo1 O1 94.5(8) . . ?
O7 Mo1 Mo2 86.1(5) 14_456 . ?
O9 Mo1 Mo2 135.0(6) 3_565 . ?
O9 Mo1 O7 77.0(7) 3_565 14_456 ?
O3 Mo1 Mo2 103.0(6) . . ?
O3 Mo1 O2 102.4(8) . . ?
O3 Mo1 O7 170.8(8) . 14_456 ?
O3 Mo1 O9 97.2(8) . 3_565 ?
O3 Mo1 O1 104.8(8) . . ?
O1 Mo1 Mo2 47.5(5) . . ?
O1 Mo1 O7 82.4(7) . 14_456 ?
O1 Mo1 O9 88.6(8) . 3_565 ?
C27 O8 Mo2 116.1(17) . 15_556 ?
Mo1 O2 Mo2 85.2(7) . . ?
C19 O5 Mo2 138(2) . . ?
C27 O7 Mo1 122(2) . 15_556 ?
C26 O9 Mo1 135.6(19) . 2_665 ?
Mo2 O1 Mo1 84.3(7) . . ?
O8 C27 C24 110(3) . . ?
O7 C27 O8 127(3) . . ?
O7 C27 C24 122(3) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C20 C25 120.0 . . ?
C21 C20 C19 120(2) . . ?
C25 C20 C19 120(2) . . ?
C20 C25 H25 120.0 . . ?
C20 C25 C24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C24 C27 116.0(19) . . ?
C25 C24 C23 120.0 . . ?
C23 C24 C27 124.0(19) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C21 C22 C26 124(2) . . ?
C23 C22 C21 120.0 . . ?
C23 C22 C26 116(2) . . ?
O9 C26 O10 124(2) . . ?
O9 C26 C22 123(3) . . ?
O10 C26 C22 113(3) . . ?
H4A N4 H4B 107.7 . . ?
C28 N4 H4A 108.8 . . ?
C28 N4 H4B 108.8 . . ?
C28 N4 C29 114(3) . . ?
C29 N4 H4A 108.8 . . ?
C29 N4 H4B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C7 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
C7 C8 C9 114(4) . . ?
C7 C8 C16 108(4) . . ?
O5 C19 O6 122(3) . . ?
O5 C19 C20 119(3) . . ?
O6 C19 C20 117(3) . . ?
C2 C1 H1 120.0 . . ?
C2 C1 N1 120.0 . . ?
N1 C1 H1 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 C6 115(3) . . ?
C4 C3 C6 125(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 N1 120.0 . . ?
N1 C5 H5 120.0 . . ?
C1 N1 Mo2 119.5(15) . . ?
C5 N1 Mo2 118.2(16) . . ?
C5 N1 C1 120.0 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 C7 111(3) . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C11 N3 C12 120.0 . . ?
N3 C11 H11 120.0 . . ?
N3 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 C8 119(3) . . ?
C10 C9 C13 120.0 . . ?
C13 C9 C8 121(3) . . ?
C9 C13 H13 120.0 . . ?
C12 C13 C9 120.0 . . ?
C12 C13 H13 120.0 . . ?
N3 C12 H12 120.0 . . ?
C13 C12 N3 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C7 C6 112(4) . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
O11S C12S H12S 117.1 . . ?
O11S C12S N13S 125.7 . . ?
N13S C12S H12S 117.1 . . ?
C12S N13S C14S 121.7 . . ?
C12S N13S C15S 120.5 . . ?
C14S N13S C15S 117.8 . . ?
N13S C14S H14A 109.5 . . ?
N13S C14S H14B 109.5 . . ?
N13S C14S H14C 109.5 . . ?
H14A C14S H14B 109.5 . . ?
H14A C14S H14C 109.5 . . ?
H14B C14S H14C 109.5 . . ?
N13S C15S H15A 109.5 . . ?
N13S C15S H15B 109.5 . . ?
N13S C15S H15C 109.5 . . ?
H15A C15S H15B 109.5 . . ?
H15A C15S H15C 109.5 . . ?
H15B C15S H15C 109.5 . . ?
O6S C7S H7S 117.2 . . ?
O6S C7S N8S 125.68(7) . . ?
N8S C7S H7S 117.2 . . ?
C7S N8S C9S 121.8 . . ?
C7S N8S C10S 120.5 . . ?
C9S N8S C10S 117.7 . . ?
N8S C9S H9SA 109.5 . . ?
N8S C9S H9SB 109.5 . . ?
N8S C9S H9SC 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?
N8S C10S H10A 109.5 . . ?
N8S C10S H10B 109.5 . . ?
N8S C10S H10C 109.5 . . ?
H10A C10S H10B 109.5 . . ?
H10A C10S H10C 109.5 . . ?
H10B C10S H10C 109.5 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 N2 120.0 . . ?
N2 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 C8 119(4) . . ?
C15 C16 C8 118(3) . . ?
C15 C16 C17 120.0 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C15 C14 N2 120.0 . . ?
N2 C14 H14 120.0 . . ?
C14 N2 C18 120.0 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 H29A 109.5 . . ?
N4 C29 H29B 109.5 . . ?
N4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo2 O8 C27 O7 -6(4) 15_556 . . . ?
Mo2 O8 C27 C24 176.8(13) 15_556 . . . ?
Mo2 O5 C19 O6 -8(6) . . . . ?
Mo2 O5 C19 C20 158.6(18) . . . . ?
Mo1 O7 C27 O8 4(4) 15_556 . . . ?
Mo1 O7 C27 C24 -178.9(16) 15_556 . . . ?
Mo1 O9 C26 O10 23(5) 2_665 . . . ?
Mo1 O9 C26 C22 -156.7(17) 2_665 . . . ?
O8 Mo2 O2 Mo1 94.0(6) 14_456 . . . ?
O8 Mo2 O1 Mo1 -91.6(6) 14_456 . . . ?
O8 C27 C24 C25 180.0(17) . . . . ?
O8 C27 C24 C23 1(3) . . . . ?
O2 Mo2 O1 Mo1 -9.8(7) . . . . ?
O2 Mo1 O1 Mo2 9.9(7) . . . . ?
O5 Mo2 O2 Mo1 108(2) . . . . ?
O5 Mo2 O1 Mo1 -167.9(6) . . . . ?
O7 Mo1 O2 Mo2 -91.6(7) 14_456 . . . ?
O7 Mo1 O1 Mo2 91.7(6) 14_456 . . . ?
O7 C27 C24 C25 3(4) . . . . ?
O7 C27 C24 C23 -176(2) . . . . ?
O9 Mo1 O2 Mo2 -108(2) 3_565 . . . ?
O9 Mo1 O1 Mo2 168.8(6) 3_565 . . . ?
O3 Mo1 O2 Mo2 96.4(8) . . . . ?
O3 Mo1 O1 Mo2 -94.2(7) . . . . ?
O1 Mo2 O2 Mo1 10.0(7) . . . . ?
O1 Mo1 O2 Mo2 -9.9(7) . . . . ?
O4 Mo2 O2 Mo1 -96.6(8) . . . . ?
O4 Mo2 O1 Mo1 94.1(8) . . . . ?
C27 C24 C23 C22 179(2) . . . . ?
C21 C20 C25 C24 0.0 . . . . ?
C21 C20 C19 O5 175(2) . . . . ?
C21 C20 C19 O6 -18(4) . . . . ?
C21 C22 C26 O9 -174(2) . . . . ?
C21 C22 C26 O10 6(3) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C20 C21 C22 C26 -178(2) . . . . ?
C20 C25 C24 C27 -178.9(19) . . . . ?
C20 C25 C24 C23 0.0 . . . . ?
C25 C20 C19 O5 -2(4) . . . . ?
C25 C20 C19 O6 165(2) . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C24 C23 C22 C21 0.0 . . . . ?
C24 C23 C22 C26 178(2) . . . . ?
C23 C22 C26 O9 8(3) . . . . ?
C23 C22 C26 O10 -171.7(19) . . . . ?
C22 C21 C20 C25 0.0 . . . . ?
C22 C21 C20 C19 -177(2) . . . . ?
C8 C9 C13 C12 180(4) . . . . ?
C8 C16 C15 C14 162(4) . . . . ?
C19 C20 C25 C24 177(2) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C6 -178(2) . . . . ?
C2 C1 N1 Mo2 162.7(13) . . . . ?
C2 C1 N1 C5 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C6 C7 -88(3) . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C3 C6 C7 C8 -62(5) . . . . ?
C4 C3 C6 C7 94(4) . . . . ?
C4 C5 N1 Mo2 -162.9(13) . . . . ?
C4 C5 N1 C1 0.0 . . . . ?
N1 Mo2 O2 Mo1 172.7(7) . . . . ?
N1 Mo2 O1 Mo1 -105(3) . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
C6 C3 C4 C5 178(3) . . . . ?
N3 C11 C10 C9 0.0 . . . . ?
C11 N3 C12 C13 0.0 . . . . ?
C11 C10 C9 C8 -180(4) . . . . ?
C11 C10 C9 C13 0.0 . . . . ?
C10 C9 C13 C12 0.0 . . . . ?
C9 C8 C7 C6 106(5) . . . . ?
C9 C13 C12 N3 0.0 . . . . ?
C12 N3 C11 C10 0.0 . . . . ?
C7 C8 C9 C10 -155(3) . . . . ?
C7 C8 C9 C13 25(5) . . . . ?
C7 C8 C16 C17 -61(5) . . . . ?
C7 C8 C16 C15 137(4) . . . . ?
O11S C12S N13S C14S -180.0 . . . . ?
O11S C12S N13S C15S 0.0 . . . . ?
O6S C7S N8S C9S 179.9 . . . . ?
O6S C7S N8S C10S -0.1 . . . . ?
C18 C17 C16 C8 -162(4) . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C17 C18 N2 C14 0.0 . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C16 C8 C7 C6 116(4) . . . . ?
C16 C15 C14 N2 0.0 . . . . ?
C15 C14 N2 C18 0.0 . . . . ?
N2 C18 C17 C16 0.0 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 816 electrons were 
found in a volume of 3621Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
3[C3H7NO] per Formula Unit 
which account for 720 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 34.1 8.0 ?
2 0.167 0.333 0.333 391.4 87.6 '2 DMF'
3 0.000 0.500 1.000 391.4 87.6 '2 DMF'
4 -0.167 0.667 0.667 391.4 87.6 '2 DMF'
5 0.167 0.833 0.333 391.4 87.6 '2 DMF'
6 0.333 0.167 0.667 391.4 87.6 '2 DMF'
7 0.333 0.667 0.167 34.1 8.0 ?
8 0.500 0.000 0.000 391.4 87.6 '2 DMF'
9 0.500 0.500 0.000 391.4 87.6 '2 DMF'
10 0.667 0.833 0.333 391.4 87.6 '2 DMF'
11 0.667 0.333 0.833 34.1 8.0 ?
12 0.833 0.167 0.667 391.4 87.6 '2 DMF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.175
_oxdiff_exptl_absorpt_empirical_full_min 0.399
_vrf_PLAT201_MUV27-bpy-c3        
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         15 Report
RESPONSE: 
In order to maximize the data/parameter ratio solvent molecules and 
Disordered moieties were refines isotropically
;
_vrf_PLAT201_rivy24              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         15 Report
RESPONSE: 
Atoms were refined isotropically to maximize the data/parameter ratio
;
_vrf_PLAT342_MUV27-bpy-c3        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04062 Ang.  
RESPONSE: 
Low C-C bond precision was caused by the low resolution of the data 
;
_vrf_PLAT342_rivy24              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04062 Ang.  
RESPONSE: 
Disordered lowered the C-C bond precision.  
;
_vrf_THETM01_MUV27-bpy-c3        
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: 
Despite of the usage of a highly intense X-ray source, crystals only 
Diffracted to 1.17A of resolution, so the data was trimmed accordingly
;
# start Validation Reply Form
_vrf_THETM01_rivy24              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Despite the usage of a highly intense X-ray radiation source,
crystals only diffracted to 1.17 A of resolution, so the data was trimmed 
accordingly.
;
####################################################################### 
# 
# 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_MUV27-py-NH2-act
_database_code_depnum_ccdc_archive 'CCDC 2258031'
loop_
_audit_author_name
_audit_author_address
'Inigo J. Vitorica Yrezabal'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2023-04-21 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2022-12-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C110 H92 Mo12 N22 O62, 6.037(C2 H8 N), 1.743(C5 H6 N2), 2(C1.227 H3.435 N0.491 O0.491)'
_chemical_formula_sum            'C133.21 H157.62 Mo12 N32.49 O62.98'
_chemical_formula_weight         4372.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.0877(7)
_cell_length_b                   18.2843(6)
_cell_length_c                   26.7480(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.715(3)
_cell_angle_gamma                90
_cell_volume                     8841.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10889
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      16.1710
_cell_measurement_theta_min      3.0830
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4384
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1320
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            102160
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        17.226
_diffrn_reflns_theta_max         17.226
_diffrn_reflns_theta_min         2.851
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00  58.00   1.00   20.00    --  -14.73   0.00 -90.00  146
  2  ω    -40.00  58.00   1.00   20.00    --  -14.73  38.00 -30.00   98
  3  ω    -78.00 -11.00   1.00   20.00    --  -14.73 134.00 145.62   67
  4  ω    -84.00   7.00   1.00   20.00    --  -14.73 -57.00  30.00   91
  5  ω    -57.00  41.00   1.00   20.00    --   15.75 -38.00  60.00   98
  6  ω    -14.00  42.00   1.00   20.00    --   15.75  77.00 -90.00   56
  7  ω     -6.00  85.00   1.00   20.00    --   15.75  57.00-180.00   91
  8  ω    -14.00  42.00   1.00   20.00    --   15.75  77.00 -30.00   56
  9  ω    -42.00  46.00   1.00   20.00    --   15.75 -77.00  30.00   88
 10  ω      8.00  76.00   1.00   20.00    --   15.75-129.00  55.45   68
 11  ω    -42.00  15.00   1.00   20.00    --  -14.73 -77.00  90.00   57
 12  ω    -91.00 -37.00   1.00   20.00    --  -14.73 178.00 -90.00   54
 13  ω    -78.00 -11.00   1.00   20.00    --  -14.73 134.00  41.13   67
 14  ω    -78.00 -48.00   1.00   20.00    --  -14.73 134.00 -79.00   30
 15  ω    -15.00  58.00   1.00   20.00    --   15.75 -99.00 -60.00   73
 16  ω     -6.00  85.00   1.00   20.00    --   15.75  57.00-120.00   91
 17  ω    -57.00  41.00   1.00   20.00    --   15.75 -38.00 150.00   98
 18  ω    -14.00  42.00   1.00   20.00    --   15.75  77.00   0.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0333136000
_diffrn_orient_matrix_UB_12      -0.0120675000
_diffrn_orient_matrix_UB_13      0.0036835000
_diffrn_orient_matrix_UB_21      -0.0026468000
_diffrn_orient_matrix_UB_22      0.0335800000
_diffrn_orient_matrix_UB_23      0.0125557000
_diffrn_orient_matrix_UB_31      -0.0205453000
_diffrn_orient_matrix_UB_32      0.0152307000
_diffrn_orient_matrix_UB_33      -0.0247561000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3826
_reflns_number_total             5318
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         5318
_refine_ls_number_restraints     306
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0810
_refine_ls_restrained_S_all      1.036
_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)+(0.1305P)²+112.6222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2114
_refine_ls_wR_factor_ref         0.2415
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N15-C73 = N15-C69
 1.45 with sigma of 0.02
 C69-C73
 2.4 with sigma of 0.02
 C66-N18
 1.45 with sigma of 0.02
 N4-C8
 1.45 with sigma of 0.02
 C24-C21
 1.45 with sigma of 0.02
 C75-C74
 2.4 with sigma of 0.02
 N19-C75 = N19-C74
 1.45 with sigma of 0.02
 C72-C1B
 2.4 with sigma of 0.02
 C1A-C72
 2.4 with sigma of 0.02
 N5W-C16 = N5W-C70
 1.45 with sigma of 0.02
 C70-C16
 2.4 with sigma of 0.02
 O25-O1A
 -3 with sigma of 0.02
 C9-N4 \\sim N4-C7
 with sigma of 0.02
 C67-N18 \\sim N18-C65
 with sigma of 0.02
 C9-N4 \\sim C12-H4A
 with sigma of 0.04
 C8-N4 \\sim C13-H4A
 with sigma of 0.02
 O31-Mo5 \\sim Mo5-O32
 with sigma of 0.002
 C7-N4 \\sim C14-H4A
 with sigma of 0.04
 N13-C48 \\sim N13-C49
 with sigma of 0.02
 C10-C9 \\sim C11-C12
 with sigma of 0.02
 C7-C8 \\sim C14-C13
 with sigma of 0.02
 N3-C9 \\sim N5-C12
 with sigma of 0.04
 C10-N3 \\sim C11-N5
 with sigma of 0.02
 C6-C8 \\sim C15-C13
 with sigma of 0.04
 C7-C9 \\sim C14-C12
 with sigma of 0.04
 Mo2-N3 \\sim Mo2-N5
 with sigma of 0.02
 C8-C9 \\sim C13-C12
 with sigma of 0.02
 Mo2-C10 \\sim Mo2-C11
 with sigma of 0.04
 Mo2-C6 \\sim Mo2-C15
 with sigma of 0.04
 N3-C6 \\sim N5-C15
 with sigma of 0.02
 C10-C6 \\sim C11-C15
 with sigma of 0.04
 C10-C8 \\sim C11-C13
 with sigma of 0.04
 C6-C7 \\sim C15-C14
 with sigma of 0.02
 N3-C7 \\sim N5-C14
 with sigma of 0.04
 C24-C21 \\sim C17-C71 \\sim C23-C19
 with sigma of 0.002
 C74-C75 \\sim C74A-C75A
 with sigma of 0.04
 C74-N19 \\sim C74A-N19A
 with sigma of 0.02
 N19-C75 \\sim N19A-C75A
 with sigma of 0.02
3. Restrained planarity
 N4, C8, C9, C10, N3, C6, C7
 with sigma of 0.1
 C44, O32, N14, C45, C46
 with sigma of 0.1
 C47, O31, N13, C48, C49
 with sigma of 0.1
 C1A, O1A, N16, C1B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C26 \\sim C25 \\sim N7 \\sim C29 \\sim C28 \\sim C27 \\sim N8: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C64 \\sim C65 \\sim C66 \\sim N18 \\sim C67 \\sim C68 \\sim N17: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C44 \\sim O32 \\sim N14 \\sim C45 \\sim C46: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C44 \\sim O32 \\sim N14 \\sim C45 \\sim C46 \\sim C47 \\sim O31 \\sim N13 \\sim
C48 \\sim C49: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
C47 \\sim O31 \\sim N13 \\sim C48 \\sim C49: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C10 \\sim N3 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim N4 \\sim C11 \\sim C12
\\sim C13 \\sim H4A \\sim C14 \\sim C15 \\sim N5: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 2A
C74 \\sim N19 \\sim C75: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C75 \\sim C74 \\sim N19 \\sim N19A \\sim C74A \\sim C75A: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 2A
N16 \\sim C72 \\sim C1B \\sim C1A \\sim O1A \\sim C69 \\sim N15 \\sim C73:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C1A \\sim O1A \\sim N16 \\sim C1B: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C33 \\sim C34 \\sim N9 \\sim C30 \\sim C31 \\sim C32: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
5. Rigid body (RIGU) restrains
 C44, O32, N14, C45, C46
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N7, Mo6, O11, O10, O9, O26, N11, Mo5, C55, C54, C50, O12, O23, O32, O31, O25,
 C56, C53, C51, C43, C44, C47, C57, C61, C52, O24, C40, N14, N13, C58, C60, N12,
  C39, C41, C45, C46, C48, C49, C62, C59, C63, C38, C36, O28, O27, O29, O30,
 C42, C37, C35, Mo1, O21, O22, O20, O19, Mo2, O1, O2, O3, N1, Mo4, O13, O4, C1,
 C5, Mo3, O5, O6, N9, O8, C71, C2, C4, O16, O7, C30, C34, O14, C17, C3, C23,
 C25, C29, C31, C33, C22, C18, N2, O15, C19, C26, C28, C32, C21, C20, C27, N10,
 C24, N8, O18, O17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C11, N5, C15, C14, C13, C12, H4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10, N3, C6, C7, C8, C9, N4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C47, O31, N13, C48, C49
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C74A, N19A, C75A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C74, N19, C75
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A, O1A, N16, C1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C47)=Sof(H47)=Sof(O31)=Sof(N13)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=1-FVAR(1)
 Sof(C44)=Sof(H44)=Sof(O32)=Sof(N14)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=FVAR(1)
 Sof(N18)=Sof(H18A)=Sof(H18B)=Sof(C64)=Sof(H64)=Sof(C65)=Sof(H65)=Sof(C66)=
 Sof(C67)=Sof(H67)=Sof(C68)=Sof(H68)=Sof(N17)=FVAR(2)
 Sof(C11)=Sof(H11)=Sof(N5)=Sof(C15)=Sof(H15)=Sof(C14)=Sof(H14)=Sof(C13)=
 Sof(C12)=Sof(H12)=Sof(N6)=Sof(H6A)=Sof(H6B)=1-FVAR(3)
 Sof(C10)=Sof(H10)=Sof(N3)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(C9)=
 Sof(H9)=Sof(N4)=Sof(H4A)=Sof(H4B)=FVAR(3)
 Sof(C75A)=Sof(H75D)=Sof(H75E)=Sof(H75F)=Sof(N19A)=Sof(H19C)=Sof(H19D)=
 Sof(C74A)=Sof(H74D)=Sof(H74E)=Sof(H74F)=1-FVAR(4)
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(N19)=Sof(H19A)=Sof(H19B)=Sof(C75)=
 Sof(H75A)=Sof(H75B)=Sof(H75C)=FVAR(4)
 Sof(H72A)=Sof(H72B)=Sof(H72C)=Sof(C1A)=Sof(H1A)=Sof(O1A)=Sof(N16)=Sof(C1B)=
 Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=1-FVAR(5)
 Sof(C72)=0.5*(1-FVAR(6))
 Sof(N5W)=Sof(H5WA)=Sof(H5WB)=Sof(N15)=Sof(H15A)=Sof(H15B)=Sof(C73)=Sof(H73A)=
 Sof(H73B)=Sof(H73C)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C16)=Sof(H16A)=
 Sof(H16B)=Sof(H16C)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=FVAR(5)
7.a Riding coordinates:
 N2(H2A,H2B), C23D(H23A,H23B,H23C), N12(H12A,H12B), N10(H10A,H10B), N8(H8A,
 H8B), N18(H18A,H18B), N4(H4A,H4B), N6(H6A,H6B)
7.b Free rotating group:
 C44(O32,N14,C45,C46), C47(O31,N13,C48,C49), C1A(O1A,N16,C1B)
7.c Secondary CH2 refined with riding coordinates:
 N22D(H22A,H22B), N5W(H5WA,H5WB), N15(H15A,H15B), N19(H19A,H19B), N19A(H19C,
 H19D)
7.d Me refined with riding coordinates:
 C24D(H24A,H24B,H24C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C), C73(H73A,H73B,H73C), C72(H72A,H72B,H72C), C69(H69A,
 H69B,H69C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C75A(H75D,H75E,H75F),
 C74A(H74D,H74E,H74F), C1B(H1BA,H1BB,H1BC), C16(H16A,H16B,H16C), C70(H70A,H70B,
 H70C)
7.e Aromatic/amide H refined with riding coordinates:
 C54(H54), C53(H53), C51(H51), C50(H50), C30(H30), C31(H31), C33(H33),
 C34(H34), C57(H57), C61(H61), C25(H25), C26(H26), C28(H28), C29(H29), C39(H39),
  C41(H41), C37(H37), C22(H22), C1(H1), C18(H18), C20(H20), C59(H59), C4(H4),
 C2(H2), C5(H5), C44(H44), C47(H47), C64(H64), C65(H65), C67(H67), C68(H68),
 C10(H10), C6(H6), C7(H7), C9(H9), C11(H11), C15(H15), C14(H14), C12(H12),
 C1A(H1A)
7.f Fitted hexagon refined as free rotating group:
 N11(C54,C53,C52,C51,C50), N9(C30,C31,C32,C33,C34), N7(C25,C26,C27,C28,C29),
 C64(C65,C66,C67,C68,N17), C10(N3,C6,C7,C8,C9), C11(N5,C15,C14,C13,C12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo6 Mo 0.27707(11) 0.80426(11) 0.32331(8) 0.0810(8) Uani 1 1 d . . . . .
Mo1 Mo 0.72497(11) 0.45195(12) 0.29093(7) 0.0819(8) Uani 1 1 d . . . . .
Mo4 Mo 0.18940(12) 0.19663(12) 0.51038(8) 0.0878(8) Uani 1 1 d . . . . .
Mo5 Mo 0.18327(12) 0.75901(13) 0.36541(8) 0.0909(8) Uani 1 1 d D . . . .
Mo3 Mo 0.29707(12) 0.12251(12) 0.49898(8) 0.0929(9) Uani 1 1 d . . . . .
Mo2 Mo 0.72095(13) 0.32396(13) 0.32741(8) 0.0947(9) Uani 1 1 d D . . . .
O29 O 0.6717(9) 0.5510(8) 0.2920(5) 0.087(4) Uani 1 1 d . . . . .
O20 O 0.1575(8) 0.3044(8) 0.5026(5) 0.086(4) Uani 1 1 d . . . . .
O18 O 0.6452(7) 0.1830(8) 0.5925(5) 0.084(4) Uani 1 1 d . . . . .
O17 O 0.7277(9) 0.2259(8) 0.5570(5) 0.090(5) Uani 1 1 d . . . . .
O21 O 0.2293(7) 0.5123(8) 0.6244(5) 0.081(4) Uani 1 1 d . . . . .
O28 O 0.6294(8) 0.8130(9) 0.4311(5) 0.092(5) Uani 1 1 d . . . . .
O22 O 0.2353(8) 0.6245(9) 0.5916(5) 0.088(5) Uani 1 1 d . . . . .
O9 O 0.2629(8) 0.7081(8) 0.3504(5) 0.091(4) Uani 1 1 d . . . . .
O27 O 0.7241(8) 0.7469(8) 0.4214(5) 0.088(5) Uani 1 1 d . . . . .
O23 O 0.1688(9) 0.6679(10) 0.4082(6) 0.105(5) Uani 1 1 d . . . . .
O16 O 0.3902(8) 0.1450(9) 0.4782(6) 0.105(5) Uani 1 1 d . . . . .
O26 O 0.3785(7) 0.7704(9) 0.3180(5) 0.089(4) Uani 1 1 d . . . . .
O24 O 0.1308(9) 0.5789(8) 0.3477(6) 0.097(5) Uani 1 1 d . . . . .
O5 O 0.2591(8) 0.2212(7) 0.4769(5) 0.089(4) Uani 1 1 d . . . . .
O1 O 0.6532(7) 0.4042(8) 0.3166(5) 0.086(4) Uani 1 1 d . . . . .
O2 O 0.7996(8) 0.3789(8) 0.3184(5) 0.089(4) Uani 1 1 d . . . . .
O6 O 0.2406(8) 0.1115(8) 0.5469(6) 0.095(4) Uani 1 1 d . . . . .
O25 O 0.3475(8) 0.6655(9) 0.2720(6) 0.109(5) Uani 1 1 d D . . . .
O3 O 0.6966(8) 0.4407(8) 0.2249(5) 0.089(4) Uani 1 1 d . . . . .
O13 O 0.6631(10) 0.2715(9) 0.3701(5) 0.111(5) Uani 1 1 d . . . . .
O11 O 0.2288(7) 0.7985(8) 0.2586(5) 0.091(4) Uani 1 1 d . . . . .
O10 O 0.2132(8) 0.8566(8) 0.3540(6) 0.096(4) Uani 1 1 d . . . . .
N1 N 0.8156(10) 0.5202(10) 0.2885(7) 0.082(5) Uiso 1 1 d . . . . .
O30 O 0.5547(9) 0.5221(9) 0.2437(6) 0.115(6) Uani 1 1 d . . . . .
O15 O 0.3487(9) 0.1931(11) 0.3960(7) 0.127(6) Uani 1 1 d . . . . .
N11 N 0.3179(8) 0.9143(8) 0.3141(6) 0.097(6) Uiso 1 1 d G . . . .
C54 C 0.3433(8) 0.9235(9) 0.2713(6) 0.109(8) Uiso 1 1 d G . . . .
H54 H 0.355998 0.882045 0.254556 0.130 Uiso 1 1 calc R U . . .
C53 C 0.3501(9) 0.9934(12) 0.2529(6) 0.132(10) Uiso 1 1 d G . . . .
H53 H 0.367482 0.999660 0.223584 0.159 Uiso 1 1 calc R U . . .
C52 C 0.3315(11) 1.0540(8) 0.2773(8) 0.168(13) Uiso 1 1 d G . . . .
C51 C 0.3061(10) 1.0449(9) 0.3201(8) 0.161(12) Uiso 1 1 d G . . . .
H51 H 0.293438 1.086319 0.336807 0.193 Uiso 1 1 calc R U . . .
C50 C 0.2993(9) 0.9750(11) 0.3385(6) 0.133(10) Uiso 1 1 d G . . . .
H50 H 0.281953 0.968705 0.367780 0.160 Uiso 1 1 calc R U . . .
O12 O 0.1093(8) 0.7450(8) 0.3134(6) 0.105(5) Uani 1 1 d . . . . .
O7 O 0.2554(8) 0.0659(8) 0.4482(6) 0.099(5) Uani 1 1 d . . . . .
O14 O 0.5487(9) 0.2570(11) 0.3147(6) 0.133(7) Uani 1 1 d . . . . .
C60 C 0.5751(12) 0.6191(11) 0.3034(8) 0.073(6) Uiso 1 1 d . . . . .
O19 O 0.1285(11) 0.3239(9) 0.4148(6) 0.134(7) Uani 1 1 d . . . . .
N9 N 0.1376(9) 0.1925(13) 0.5731(6) 0.131(7) Uiso 1 1 d G U . . .
C30 C 0.1363(10) 0.2501(10) 0.6068(9) 0.163(10) Uiso 1 1 d G U . . .
H30 H 0.154054 0.296907 0.601211 0.196 Uiso 1 1 calc R U . . .
C31 C 0.1091(12) 0.2390(14) 0.6486(8) 0.178(11) Uiso 1 1 d G U . . .
H31 H 0.108293 0.278361 0.671578 0.213 Uiso 1 1 calc R U . . .
C32 C 0.0832(12) 0.1705(17) 0.6567(8) 0.194(12) Uiso 1 1 d G U . . .
C33 C 0.0845(12) 0.1130(12) 0.6230(11) 0.208(12) Uiso 1 1 d G U . . .
H33 H 0.066735 0.066121 0.628566 0.250 Uiso 1 1 calc R U . . .
C34 C 0.1116(11) 0.1240(11) 0.5812(9) 0.179(11) Uiso 1 1 d G U . . .
H34 H 0.112496 0.084665 0.558199 0.214 Uiso 1 1 calc R U . . .
C38 C 0.1941(11) 0.5277(12) 0.5308(8) 0.073(6) Uiso 1 1 d . . . . .
C55 C 0.3934(14) 0.7084(15) 0.3003(10) 0.082(7) Uiso 1 1 d . . . . .
O8 O 0.1153(8) 0.1641(8) 0.4633(6) 0.105(5) Uani 1 1 d . . . . .
C57 C 0.5249(12) 0.7358(12) 0.3525(8) 0.085(7) Uiso 1 1 d . . . . .
H57 H 0.507355 0.774912 0.368693 0.101 Uiso 1 1 calc R U . . .
C24 C 0.6607(13) 0.2052(13) 0.5536(8) 0.077(7) Uiso 1 1 d D . . . .
C56 C 0.4762(12) 0.6939(12) 0.3140(8) 0.076(6) Uiso 1 1 d . . . . .
C42 C 0.2212(12) 0.5566(15) 0.5869(10) 0.072(7) Uiso 1 1 d . . . . .
C19 C 0.4784(10) 0.1936(11) 0.4447(8) 0.072(6) Uiso 1 1 d D . . . .
C58 C 0.6008(13) 0.7199(13) 0.3674(9) 0.087(7) Uiso 1 1 d . . . . .
C61 C 0.5005(12) 0.6359(12) 0.2907(8) 0.081(7) Uiso 1 1 d . . . . .
H61 H 0.465269 0.606878 0.265289 0.097 Uiso 1 1 calc R U . . .
N7 N 0.3700(12) 0.0388(10) 0.5481(7) 0.129(7) Uiso 1 1 d G U . . .
C25 C 0.3357(10) -0.0113(13) 0.5718(9) 0.185(11) Uiso 1 1 d G U . . .
H25 H 0.283319 -0.015217 0.560167 0.222 Uiso 1 1 calc R U . . .
C26 C 0.3781(17) -0.0557(11) 0.6124(9) 0.207(12) Uiso 1 1 d G U . . .
H26 H 0.354728 -0.089964 0.628605 0.248 Uiso 1 1 calc R U . . .
C27 C 0.4548(17) -0.0500(13) 0.6294(8) 0.198(12) Uiso 1 1 d G U . . .
C28 C 0.4891(10) 0.0001(15) 0.6058(10) 0.206(12) Uiso 1 1 d G U . . .
H28 H 0.541450 0.003938 0.617390 0.247 Uiso 1 1 calc R U . . .
C29 C 0.4466(13) 0.0445(11) 0.5651(9) 0.183(11) Uiso 1 1 d G U . . .
H29 H 0.470043 0.078685 0.548951 0.219 Uiso 1 1 calc R U . . .
C39 C 0.1837(11) 0.5765(13) 0.4893(8) 0.080(7) Uiso 1 1 d . . . . .
H39 H 0.192216 0.627481 0.495274 0.096 Uiso 1 1 calc R U . . .
C40 C 0.1598(11) 0.5467(12) 0.4375(8) 0.077(7) Uiso 1 1 d . . . . .
C17 C 0.5704(11) 0.2348(11) 0.4063(7) 0.075(6) Uiso 1 1 d D . . . .
C63 C 0.6017(17) 0.5580(14) 0.2758(11) 0.088(8) Uiso 1 1 d . . . . .
C21 C 0.6065(11) 0.2070(11) 0.4993(7) 0.076(6) Uiso 1 1 d D . . . .
C36 C 0.1575(12) 0.4255(13) 0.4706(9) 0.081(7) Uiso 1 1 d . . . . .
C43 C 0.1517(13) 0.6003(15) 0.3926(11) 0.087(8) Uiso 1 1 d . . . . .
O4 O 0.6916(11) 0.2717(9) 0.2728(6) 0.127(6) Uani 1 1 d . . . . .
C71 C 0.5952(15) 0.2548(14) 0.3608(9) 0.098(8) Uiso 1 1 d D . . . .
C35 C 0.1483(13) 0.3446(14) 0.4609(12) 0.091(8) Uiso 1 1 d . . . . .
C23 C 0.3996(12) 0.1764(15) 0.4377(13) 0.110(9) Uiso 1 1 d D . . . .
C41 C 0.1470(11) 0.4736(12) 0.4286(9) 0.081(7) Uiso 1 1 d . . . . .
H41 H 0.130861 0.455553 0.393469 0.098 Uiso 1 1 calc R U . . .
C37 C 0.1806(11) 0.4553(12) 0.5213(9) 0.082(7) Uiso 1 1 d . . . . .
H37 H 0.187065 0.423539 0.550565 0.099 Uiso 1 1 calc R U . . .
C22 C 0.6250(13) 0.2297(12) 0.4563(8) 0.085(7) Uiso 1 1 d . . . . .
H22 H 0.674867 0.241930 0.460193 0.102 Uiso 1 1 calc R U . . .
C1 C 0.8854(13) 0.5083(13) 0.3152(9) 0.095(8) Uiso 1 1 d . . . . .
H1 H 0.895426 0.468269 0.339121 0.114 Uiso 1 1 calc R U . . .
C18 C 0.4995(13) 0.2170(11) 0.4015(9) 0.087(7) Uiso 1 1 d . . . . .
H18 H 0.462875 0.220443 0.367771 0.104 Uiso 1 1 calc R U . . .
C62 C 0.6571(17) 0.7632(15) 0.4098(10) 0.088(8) Uiso 1 1 d . . . . .
C20 C 0.5323(13) 0.1910(12) 0.4924(9) 0.092(7) Uiso 1 1 d . . . . .
H20 H 0.518989 0.177635 0.522448 0.111 Uiso 1 1 calc R U . . .
C59 C 0.6236(13) 0.6622(12) 0.3422(8) 0.087(7) Uiso 1 1 d . . . . .
H59 H 0.675022 0.651829 0.351945 0.105 Uiso 1 1 calc R U . . .
C3 C 0.9332(17) 0.6031(16) 0.2767(11) 0.124(9) Uiso 1 1 d . . . . .
C4 C 0.8621(16) 0.6152(16) 0.2433(11) 0.129(10) Uiso 1 1 d . . . . .
H4 H 0.851969 0.651058 0.216239 0.154 Uiso 1 1 calc R U . . .
N22D N 0.1955(15) 0.2161(16) 0.3641(11) 0.175(11) Uiso 1 1 d . . . . .
H22A H 0.185920 0.236097 0.392343 0.210 Uiso 1 1 calc R U . . .
H22B H 0.242309 0.198009 0.376254 0.210 Uiso 1 1 calc R U . . .
C2 C 0.9445(15) 0.5467(14) 0.3124(10) 0.110(8) Uiso 1 1 d . . . . .
H2 H 0.992965 0.534927 0.334691 0.132 Uiso 1 1 calc R U . . .
C5 C 0.8060(15) 0.5727(15) 0.2510(10) 0.115(9) Uiso 1 1 d . . . . .
H5 H 0.757060 0.581124 0.228288 0.138 Uiso 1 1 calc R U . . .
N2 N 0.9916(15) 0.6448(15) 0.2718(10) 0.170(10) Uiso 1 1 d . . . . .
H2A H 1.021041 0.615889 0.261364 0.204 Uiso 1 1 d R U . . .
H2B H 0.973751 0.678939 0.247864 0.204 Uiso 1 1 d R U . . .
C24D C 0.1455(18) 0.1519(18) 0.3476(13) 0.167(13) Uiso 1 1 d . . . . .
H24A H 0.153793 0.118320 0.377498 0.250 Uiso 1 1 calc R U . . .
H24B H 0.093956 0.168491 0.336088 0.250 Uiso 1 1 calc R U . . .
H24C H 0.155847 0.126686 0.318429 0.250 Uiso 1 1 calc R U . . .
C23D C 0.197(2) 0.273(2) 0.3311(14) 0.188(15) Uiso 1 1 d . . . . .
H23A H 0.244857 0.271816 0.324714 0.283 Uiso 1 1 d R U . . .
H23B H 0.157157 0.265696 0.297674 0.283 Uiso 1 1 d R U . . .
H23C H 0.190877 0.320276 0.346244 0.283 Uiso 1 1 d R U . . .
N12 N 0.3332(16) 1.1254(15) 0.2570(11) 0.195(12) Uiso 1 1 d . . . . .
H12A H 0.343453 1.119982 0.227375 0.234 Uiso 1 1 d R U . . .
H12B H 0.288273 1.143302 0.249975 0.234 Uiso 1 1 d R U . . .
N10 N 0.0483(16) 0.1522(17) 0.7008(12) 0.207(13) Uiso 1 1 d . . . . .
H10A H 0.074199 0.115032 0.721063 0.248 Uiso 1 1 d R U . . .
H10B H 0.051709 0.192842 0.721063 0.248 Uiso 1 1 d R U . . .
N8 N 0.4968(19) -0.0895(19) 0.6736(13) 0.239(14) Uiso 1 1 d . U . . .
H8A H 0.494589 -0.136330 0.665637 0.287 Uiso 1 1 d R U . . .
H8B H 0.542889 -0.074380 0.681957 0.287 Uiso 1 1 d R U . . .
C44 C 0.1409(18) 0.882(2) 0.4306(13) 0.193(14) Uiso 0.55(2) 1 d G U P A 2
H44 H 0.175420 0.909073 0.418917 0.232 Uiso 0.55(2) 1 calc R U P A 2
O32 O 0.130(2) 0.819(2) 0.4161(17) 0.171(11) Uiso 0.55(2) 1 d DG U P A 2
N14 N 0.108(2) 0.918(2) 0.4619(12) 0.26(2) Uiso 0.55(2) 1 d G U P A 2
C45 C 0.125(4) 0.994(2) 0.477(2) 0.29(3) Uiso 0.55(2) 1 d G U P A 2
H45A H 0.096504 1.009903 0.499651 0.428 Uiso 0.55(2) 1 calc R U P A 2
H45B H 0.178273 0.998905 0.496723 0.428 Uiso 0.55(2) 1 calc R U P A 2
H45C H 0.112917 1.024852 0.445512 0.428 Uiso 0.55(2) 1 calc R U P A 2
C46 C 0.055(4) 0.881(3) 0.481(3) 0.31(4) Uiso 0.55(2) 1 d G U P A 2
H46A H 0.037177 0.914877 0.503212 0.470 Uiso 0.55(2) 1 calc R U P A 2
H46B H 0.012948 0.864651 0.451483 0.470 Uiso 0.55(2) 1 calc R U P A 2
H46C H 0.078349 0.838774 0.502691 0.470 Uiso 0.55(2) 1 calc R U P A 2
C47 C 0.071(2) 0.776(3) 0.4211(17) 0.205(15) Uiso 0.45(2) 1 d G U P A 1
H47 H 0.023706 0.769650 0.395156 0.247 Uiso 0.45(2) 1 calc R U P A 1
O31 O 0.118(3) 0.812(3) 0.411(2) 0.164(12) Uiso 0.45(2) 1 d DG U P A 1
N13 N 0.085(3) 0.745(3) 0.4696(19) 0.28(2) Uiso 0.45(2) 1 d DG U P A 1
C48 C 0.031(5) 0.699(4) 0.483(3) 0.35(4) Uiso 0.45(2) 1 d DG U P A 1
H48A H 0.051861 0.681922 0.519262 0.529 Uiso 0.45(2) 1 calc R U P A 1
H48B H -0.013493 0.728198 0.479241 0.529 Uiso 0.45(2) 1 calc R U P A 1
H48C H 0.018362 0.657304 0.458830 0.529 Uiso 0.45(2) 1 calc R U P A 1
C49 C 0.157(4) 0.755(6) 0.510(2) 0.38(4) Uiso 0.45(2) 1 d DG U P A 1
H49A H 0.157434 0.729160 0.542220 0.574 Uiso 0.45(2) 1 calc R U P A 1
H49B H 0.196080 0.736810 0.497496 0.574 Uiso 0.45(2) 1 calc R U P A 1
H49C H 0.164398 0.807780 0.517946 0.574 Uiso 0.45(2) 1 calc R U P A 1
N5W N 0.367(3) 0.334(3) 0.493(2) 0.16(2) Uiso 0.51(2) 1 d D . P B 2
H5WA H 0.387278 0.289996 0.489898 0.186 Uiso 0.51(2) 1 calc R U P B 2
H5WB H 0.335875 0.327486 0.512338 0.186 Uiso 0.51(2) 1 calc R U P B 2
N18 N 0.704(3) 0.912(3) 0.334(2) 0.38(3) Uiso 0.87(3) 1 d D U P . .
H18A H 0.687011 0.934809 0.358823 0.451 Uiso 0.87(3) 1 d R U P . .
H18B H 0.740721 0.880779 0.350993 0.451 Uiso 0.87(3) 1 d R U P . .
C64 C 0.515(2) 0.869(3) 0.2404(19) 0.38(3) Uiso 0.87(3) 1 d G U P . .
H64 H 0.467002 0.888910 0.229470 0.458 Uiso 0.87(3) 1 calc R U P . .
C65 C 0.571(2) 0.899(2) 0.2824(18) 0.36(3) Uiso 0.87(3) 1 d DG U P . .
H65 H 0.559912 0.940822 0.300249 0.431 Uiso 0.87(3) 1 calc R U P . .
C66 C 0.641(2) 0.870(2) 0.2984(15) 0.35(3) Uiso 0.87(3) 1 d DG U P . .
C67 C 0.657(2) 0.809(2) 0.2723(18) 0.35(3) Uiso 0.87(3) 1 d DG U P . .
H67 H 0.705392 0.789137 0.283160 0.420 Uiso 0.87(3) 1 calc R U P . .
C68 C 0.602(3) 0.779(2) 0.2302(17) 0.36(3) Uiso 0.87(3) 1 d G U P . .
H68 H 0.612484 0.737224 0.212381 0.428 Uiso 0.87(3) 1 calc R U P . .
N17 N 0.531(3) 0.808(3) 0.2143(16) 0.38(3) Uiso 0.87(3) 1 d G U P . .
N15 N 0.317(3) 0.570(3) 0.3574(18) 0.158(19) Uiso 0.51(2) 1 d D U P B 2
H15A H 0.344373 0.604690 0.348161 0.189 Uiso 0.51(2) 1 calc R U P B 2
H15B H 0.268316 0.580701 0.341079 0.189 Uiso 0.51(2) 1 calc R U P B 2
C73 C 0.332(4) 0.573(4) 0.413(2) 0.20(3) Uiso 0.51(2) 1 d D U P B 2
H73A H 0.319568 0.621581 0.423446 0.295 Uiso 0.51(2) 1 calc R U P B 2
H73B H 0.301153 0.536229 0.423771 0.295 Uiso 0.51(2) 1 calc R U P B 2
H73C H 0.383983 0.562354 0.431484 0.295 Uiso 0.51(2) 1 calc R U P B 2
C72 C 0.333(6) 0.470(3) 0.400(3) 0.14(3) Uiso 0.245(10) 1 d D U P B 1
H72A H 0.327119 0.442201 0.429650 0.208 Uiso 0.49(2) 1 calc R U P B 1
H72B H 0.373896 0.505379 0.413622 0.208 Uiso 0.49(2) 1 calc R U P B 1
H72C H 0.287576 0.496540 0.382052 0.208 Uiso 0.49(2) 1 calc R U P B 1
C69 C 0.333(6) 0.500(4) 0.339(3) 0.25(3) Uiso 0.51(2) 1 d D U P B 2
H69A H 0.321467 0.501938 0.300475 0.380 Uiso 0.51(2) 1 calc R U P B 2
H69B H 0.385158 0.488493 0.355581 0.380 Uiso 0.51(2) 1 calc R U P B 2
H69C H 0.302329 0.462369 0.347868 0.380 Uiso 0.51(2) 1 calc R U P B 2
C10 C 0.8805(18) 0.2663(14) 0.3963(15) 0.167(11) Uiso 0.548(17) 1 d DG U P C 1
H10 H 0.894747 0.314887 0.391598 0.200 Uiso 0.548(17) 1 calc R U P C 1
N3 N 0.8062(16) 0.2466(16) 0.3781(12) 0.147(11) Uiso 0.548(17) 1 d DG U P C 1
C6 C 0.7853(13) 0.1754(18) 0.3850(14) 0.160(12) Uiso 0.548(17) 1 d DG U P C 1
H6 H 0.734597 0.161939 0.372600 0.192 Uiso 0.548(17) 1 calc R U P C 1
C7 C 0.8387(16) 0.1240(15) 0.4100(13) 0.172(12) Uiso 0.548(17) 1 d DG U P C 1
H7 H 0.824408 0.075322 0.414677 0.207 Uiso 0.548(17) 1 calc R U P C 1
C8 C 0.9129(15) 0.1437(15) 0.4281(10) 0.196(11) Uiso 0.548(17) 1 d DG U P C 1
C9 C 0.9338(14) 0.2148(17) 0.4213(14) 0.183(12) Uiso 0.548(17) 1 d DG U P C 1
H9 H 0.984560 0.228269 0.433676 0.220 Uiso 0.548(17) 1 calc R U P C 1
N4 N 0.969(2) 0.089(2) 0.4542(16) 0.22(2) Uiso 0.548(17) 1 d D U P C 1
H4A H 1.010246 0.111966 0.474752 0.259 Uiso 0.548(17) 1 d R U P C 1
H4B H 0.950436 0.059936 0.474752 0.259 Uiso 0.548(17) 1 d R U P C 1
C11 C 0.8838(19) 0.266(2) 0.3802(18) 0.169(12) Uiso 0.452(17) 1 d DG U P C 2
H11 H 0.893502 0.315967 0.389119 0.203 Uiso 0.452(17) 1 calc R U P C 2
N5 N 0.8113(16) 0.2408(17) 0.3613(16) 0.138(11) Uiso 0.452(17) 1 d DG U P C 2
C15 C 0.797(2) 0.1675(18) 0.3482(18) 0.169(12) Uiso 0.452(17) 1 d DG U P C 2
H15 H 0.747598 0.150324 0.335360 0.203 Uiso 0.452(17) 1 calc R U P C 2
C14 C 0.855(3) 0.1192(18) 0.354(2) 0.182(13) Uiso 0.452(17) 1 d DG U P C 2
H14 H 0.845818 0.069122 0.344999 0.219 Uiso 0.452(17) 1 calc R U P C 2
C13 C 0.928(3) 0.144(3) 0.373(2) 0.189(13) Uiso 0.452(17) 1 d DG U P C 2
C12 C 0.9422(16) 0.218(3) 0.386(2) 0.184(12) Uiso 0.452(17) 1 d DG U P C 2
H12 H 0.991725 0.234763 0.398759 0.221 Uiso 0.452(17) 1 calc R U P C 2
C74 C 0.547(5) 0.527(5) 0.425(4) 0.33(4) Uiso 0.47(2) 1 d D U P D 1
H74A H 0.580644 0.560656 0.449770 0.493 Uiso 0.47(2) 1 calc R U P D 1
H74B H 0.507782 0.555698 0.399279 0.493 Uiso 0.47(2) 1 calc R U P D 1
H74C H 0.524776 0.493469 0.443644 0.493 Uiso 0.47(2) 1 calc R U P D 1
N19 N 0.589(3) 0.485(4) 0.396(3) 0.25(3) Uiso 0.47(2) 1 d D U P D 1
H19A H 0.610114 0.516429 0.378379 0.301 Uiso 0.47(2) 1 calc R U P D 1
H19B H 0.625759 0.459139 0.419224 0.301 Uiso 0.47(2) 1 calc R U P D 1
C75 C 0.541(3) 0.436(3) 0.359(2) 0.11(2) Uiso 0.47(2) 1 d D U P D 1
H75A H 0.569199 0.408578 0.340085 0.171 Uiso 0.47(2) 1 calc R U P D 1
H75B H 0.518644 0.401563 0.377388 0.171 Uiso 0.47(2) 1 calc R U P D 1
H75C H 0.501650 0.463793 0.333022 0.171 Uiso 0.47(2) 1 calc R U P D 1
C75A C 0.434(5) 0.368(4) 0.277(3) 0.26(4) Uiso 0.53(2) 1 d D U P D 2
H75D H 0.472943 0.336890 0.299975 0.392 Uiso 0.53(2) 1 calc R U P D 2
H75E H 0.414919 0.400864 0.298058 0.392 Uiso 0.53(2) 1 calc R U P D 2
H75F H 0.393508 0.336371 0.255385 0.392 Uiso 0.53(2) 1 calc R U P D 2
N19A N 0.463(3) 0.409(4) 0.242(3) 0.29(3) Uiso 0.53(2) 1 d D U P D 2
H19C H 0.481727 0.378346 0.223051 0.343 Uiso 0.53(2) 1 calc R U P D 2
H19D H 0.501420 0.437665 0.262302 0.343 Uiso 0.53(2) 1 calc R U P D 2
C74A C 0.405(4) 0.458(3) 0.205(2) 0.19(3) Uiso 0.53(2) 1 d D U P D 2
H74D H 0.426567 0.485852 0.182515 0.280 Uiso 0.53(2) 1 calc R U P D 2
H74E H 0.364060 0.427909 0.183233 0.280 Uiso 0.53(2) 1 calc R U P D 2
H74F H 0.385471 0.492402 0.225907 0.280 Uiso 0.53(2) 1 calc R U P D 2
C1A C 0.362(4) 0.4459(17) 0.320(2) 0.25(3) Uiso 0.49(2) 1 d DG U P B 1
H1A H 0.380714 0.411007 0.301052 0.300 Uiso 0.49(2) 1 calc R U P B 1
O1A O 0.351(4) 0.5078(17) 0.301(2) 0.36(4) Uiso 0.49(2) 1 d DG U P B 1
N16 N 0.350(4) 0.423(2) 0.365(2) 0.21(2) Uiso 0.49(2) 1 d G U P B 1
C1B C 0.365(4) 0.348(2) 0.384(2) 0.18(3) Uiso 0.49(2) 1 d DG U P B 1
H1BA H 0.353248 0.342213 0.416371 0.272 Uiso 0.49(2) 1 calc R U P B 1
H1BB H 0.335029 0.314401 0.356823 0.272 Uiso 0.49(2) 1 calc R U P B 1
H1BC H 0.417751 0.337161 0.390311 0.272 Uiso 0.49(2) 1 calc R U P B 1
C16 C 0.327(5) 0.363(6) 0.442(3) 0.31(6) Uiso 0.51(2) 1 d D . P B 2
H16A H 0.287679 0.328712 0.423248 0.462 Uiso 0.51(2) 1 calc R U P B 2
H16B H 0.305008 0.410261 0.445517 0.462 Uiso 0.51(2) 1 calc R U P B 2
H16C H 0.360840 0.369540 0.421143 0.462 Uiso 0.51(2) 1 calc R U P B 2
C70 C 0.426(8) 0.384(8) 0.522(5) 0.69(19) Uiso 0.51(2) 1 d D . P B 2
H70A H 0.453027 0.364123 0.556468 1.031 Uiso 0.51(2) 1 calc R U P B 2
H70B H 0.460614 0.390981 0.501493 1.031 Uiso 0.51(2) 1 calc R U P B 2
H70C H 0.404782 0.431702 0.525868 1.031 Uiso 0.51(2) 1 calc R U P B 2
N6 N 0.995(5) 0.084(5) 0.376(4) 0.28(4) Uiso 0.452(17) 1 d . . P C 2
H6A H 0.992832 0.073578 0.342328 0.341 Uiso 0.452(17) 1 d R U P C 2
H6B H 1.039422 0.105778 0.393128 0.341 Uiso 0.452(17) 1 d R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo6 Mo5 2.540(3) . ?
Mo6 O18 2.276(13) 3_666 ?
Mo6 O9 1.954(14) . ?
Mo6 O26 2.080(15) . ?
Mo6 O11 1.684(13) . ?
Mo6 O10 1.928(15) . ?
Mo6 N11 2.200(13) . ?
Mo1 Mo2 2.546(3) . ?
Mo1 O29 2.081(15) . ?
Mo1 O21 2.247(13) 3_666 ?
Mo1 O1 1.928(14) . ?
Mo1 O2 1.920(14) . ?
Mo1 O3 1.687(13) . ?
Mo1 N1 2.151(18) . ?
Mo4 Mo3 2.560(3) . ?
Mo4 O20 2.053(14) . ?
Mo4 O27 2.278(13) 3_666 ?
Mo4 O5 1.882(15) . ?
Mo4 O6 1.928(14) . ?
Mo4 N9 2.205(16) . ?
Mo4 O8 1.672(14) . ?
Mo5 O17 2.239(14) 3_666 ?
Mo5 O9 1.932(15) . ?
Mo5 O23 2.090(16) . ?
Mo5 O10 1.927(15) . ?
Mo5 O12 1.652(14) . ?
Mo5 O32 2.23(2) . ?
Mo5 O31 2.23(2) . ?
Mo3 O28 2.274(14) 3_666 ?
Mo3 O16 2.067(17) . ?
Mo3 O5 1.964(14) . ?
Mo3 O6 1.932(15) . ?
Mo3 O7 1.689(14) . ?
Mo3 N7 2.199(16) . ?
Mo2 O22 2.263(13) 3_666 ?
Mo2 O1 1.916(15) . ?
Mo2 O2 1.885(15) . ?
Mo2 O13 2.063(16) . ?
Mo2 O4 1.685(15) . ?
Mo2 N3 2.253(19) . ?
Mo2 N5 2.26(2) . ?
O29 C63 1.27(3) . ?
O20 C35 1.30(3) . ?
O18 C24 1.24(2) . ?
O17 C24 1.31(2) . ?
O21 C42 1.26(2) . ?
O28 C62 1.28(3) . ?
O22 C42 1.27(2) . ?
O27 C62 1.25(3) . ?
O23 C43 1.31(3) . ?
O16 C23 1.29(3) . ?
O26 C55 1.29(2) . ?
O24 C43 1.20(3) . ?
O25 C55 1.24(3) . ?
O13 C71 1.28(2) . ?
N1 C1 1.31(2) . ?
N1 C5 1.36(3) . ?
O30 C63 1.22(3) . ?
O15 C23 1.26(3) . ?
N11 C54 1.3900 . ?
N11 C50 1.3900 . ?
C54 H54 0.9500 . ?
C54 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C52 1.3900 . ?
C52 C51 1.3900 . ?
C52 N12 1.42(3) . ?
C51 H51 0.9500 . ?
C51 C50 1.3900 . ?
C50 H50 0.9500 . ?
O14 C71 1.27(2) . ?
C60 C61 1.39(3) . ?
C60 C63 1.51(3) . ?
C60 C59 1.39(3) . ?
O19 C35 1.23(3) . ?
N9 C30 1.3900 . ?
N9 C34 1.3900 . ?
C30 H30 0.9500 . ?
C30 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C32 N10 1.57(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.3900 . ?
C34 H34 0.9500 . ?
C38 C42 1.52(3) . ?
C38 C39 1.39(3) . ?
C38 C37 1.36(3) . ?
C55 C56 1.53(3) . ?
C57 H57 0.9500 . ?
C57 C56 1.38(3) . ?
C57 C58 1.40(3) . ?
C24 C21 1.488(13) . ?
C56 C61 1.38(3) . ?
C19 C23 1.488(13) . ?
C19 C18 1.41(3) . ?
C19 C20 1.36(3) . ?
C58 C62 1.51(3) . ?
C58 C59 1.40(3) . ?
C61 H61 0.9500 . ?
N7 C25 1.3900 . ?
N7 C29 1.3900 . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C27 N8 1.40(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.42(3) . ?
C40 C43 1.52(3) . ?
C40 C41 1.36(3) . ?
C17 C71 1.488(13) . ?
C17 C22 1.41(3) . ?
C17 C18 1.36(3) . ?
C21 C22 1.37(3) . ?
C21 C20 1.40(3) . ?
C36 C35 1.50(3) . ?
C36 C41 1.39(3) . ?
C36 C37 1.40(3) . ?
C41 H41 0.9500 . ?
C37 H37 0.9500 . ?
C22 H22 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.35(3) . ?
C18 H18 0.9500 . ?
C20 H20 0.9500 . ?
C59 H59 0.9500 . ?
C3 C4 1.38(3) . ?
C3 C2 1.38(3) . ?
C3 N2 1.39(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.39(3) . ?
N22D H22A 0.9100 . ?
N22D H22B 0.9100 . ?
N22D C24D 1.49(3) . ?
N22D C23D 1.37(4) . ?
C2 H2 0.9500 . ?
C5 H5 0.9500 . ?
N2 H2A 0.8799 . ?
N2 H2B 0.8800 . ?
C24D H24A 0.9800 . ?
C24D H24B 0.9800 . ?
C24D H24C 0.9800 . ?
C23D H23A 0.9791 . ?
C23D H23B 0.9800 . ?
C23D H23C 0.9806 . ?
N12 H12A 0.8800 . ?
N12 H12B 0.8800 . ?
N10 H10A 0.9101 . ?
N10 H10B 0.9101 . ?
N8 H8A 0.8801 . ?
N8 H8B 0.8799 . ?
C44 H44 0.9500 . ?
C44 O32 1.2246 . ?
C44 N14 1.3618 . ?
N14 C45 1.4527 . ?
N14 C46 1.4562 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47 0.9500 . ?
C47 O31 1.2092 . ?
C47 N13 1.3627 . ?
N13 C48 1.4563 . ?
N13 C49 1.4547 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
N5W H5WA 0.9100 . ?
N5W H5WB 0.9100 . ?
N5W C16 1.45(2) . ?
N5W C70 1.46(2) . ?
N18 H18A 0.9098 . ?
N18 H18B 0.9100 . ?
N18 C66 1.48(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.3900 . ?
C64 N17 1.3900 . ?
C65 H65 0.9500 . ?
C65 C66 1.3900 . ?
C66 C67 1.3900 . ?
C67 H67 0.9500 . ?
C67 C68 1.3900 . ?
C68 H68 0.9500 . ?
C68 N17 1.3900 . ?
N15 H15A 0.9100 . ?
N15 H15B 0.9100 . ?
N15 C73 1.43(2) . ?
N15 C69 1.44(2) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72 N16 1.39(2) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C10 H10 0.9500 . ?
C10 N3 1.3900 . ?
C10 C9 1.3900 . ?
N3 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C8 N4 1.46(2) . ?
C9 H9 0.9500 . ?
N4 H4A 0.9101 . ?
N4 H4B 0.9099 . ?
C11 H11 0.9500 . ?
C11 N5 1.3900 . ?
C11 C12 1.3900 . ?
N5 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C13 1.3900 . ?
C13 C12 1.3900 . ?
C13 N6 1.67(9) . ?
C12 H12 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C74 N19 1.50(2) . ?
N19 H19A 0.9100 . ?
N19 H19B 0.9100 . ?
N19 C75 1.43(2) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75A H75D 0.9800 . ?
C75A H75E 0.9800 . ?
C75A H75F 0.9800 . ?
C75A N19A 1.44(3) . ?
N19A H19C 0.9100 . ?
N19A H19D 0.9100 . ?
N19A C74A 1.53(3) . ?
C74A H74D 0.9800 . ?
C74A H74E 0.9800 . ?
C74A H74F 0.9800 . ?
C1A H1A 0.9500 . ?
C1A O1A 1.2244 . ?
C1A N16 1.3634 . ?
N16 C1B 1.4515 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
N6 H6A 0.9101 . ?
N6 H6B 0.9100 . ?

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
O18 Mo6 Mo5 85.6(4) 3_666 . ?
O9 Mo6 Mo5 48.8(5) . . ?
O9 Mo6 O18 81.3(5) . 3_666 ?
O9 Mo6 O26 90.0(6) . . ?
O9 Mo6 N11 163.9(5) . . ?
O26 Mo6 Mo5 137.5(4) . . ?
O26 Mo6 O18 76.9(5) . 3_666 ?
O26 Mo6 N11 83.9(6) . . ?
O11 Mo6 Mo5 101.8(5) . . ?
O11 Mo6 O18 172.6(6) . 3_666 ?
O11 Mo6 O9 103.3(6) . . ?
O11 Mo6 O26 97.2(6) . . ?
O11 Mo6 O10 104.9(6) . . ?
O11 Mo6 N11 92.2(6) . . ?
O10 Mo6 Mo5 48.8(4) . . ?
O10 Mo6 O18 80.1(6) . 3_666 ?
O10 Mo6 O9 96.1(6) . . ?
O10 Mo6 O26 155.0(6) . . ?
O10 Mo6 N11 83.6(6) . . ?
N11 Mo6 Mo5 132.3(5) . . ?
N11 Mo6 O18 82.8(5) . 3_666 ?
O29 Mo1 Mo2 136.0(4) . . ?
O29 Mo1 O21 76.5(5) . 3_666 ?
O29 Mo1 N1 84.1(6) . . ?
O21 Mo1 Mo2 86.1(4) 3_666 . ?
O1 Mo1 Mo2 48.3(4) . . ?
O1 Mo1 O29 89.0(6) . . ?
O1 Mo1 O21 82.1(5) . 3_666 ?
O1 Mo1 N1 160.8(6) . . ?
O2 Mo1 Mo2 47.4(4) . . ?
O2 Mo1 O29 155.0(5) . . ?
O2 Mo1 O21 79.4(5) . 3_666 ?
O2 Mo1 O1 94.2(6) . . ?
O2 Mo1 N1 84.8(7) . . ?
O3 Mo1 Mo2 104.5(5) . . ?
O3 Mo1 O29 97.3(6) . . ?
O3 Mo1 O21 169.0(6) . 3_666 ?
O3 Mo1 O1 107.0(6) . . ?
O3 Mo1 O2 105.4(6) . . ?
O3 Mo1 N1 91.7(7) . . ?
N1 Mo1 Mo2 131.9(5) . . ?
N1 Mo1 O21 78.8(6) . 3_666 ?
O20 Mo4 Mo3 136.0(4) . . ?
O20 Mo4 O27 76.2(5) . 3_666 ?
O20 Mo4 N9 85.3(7) . . ?
O27 Mo4 Mo3 86.1(4) 3_666 . ?
O5 Mo4 Mo3 49.7(4) . . ?
O5 Mo4 O20 87.4(6) . . ?
O5 Mo4 O27 80.4(5) . 3_666 ?
O5 Mo4 O6 96.5(6) . . ?
O5 Mo4 N9 158.3(7) . . ?
O6 Mo4 Mo3 48.5(4) . . ?
O6 Mo4 O20 155.7(6) . . ?
O6 Mo4 O27 80.8(6) . 3_666 ?
O6 Mo4 N9 82.3(7) . . ?
N9 Mo4 Mo3 130.2(5) . . ?
N9 Mo4 O27 78.0(7) . 3_666 ?
O8 Mo4 Mo3 103.8(5) . . ?
O8 Mo4 O20 96.5(6) . . ?
O8 Mo4 O27 170.0(7) . 3_666 ?
O8 Mo4 O5 106.4(7) . . ?
O8 Mo4 O6 105.3(7) . . ?
O8 Mo4 N9 94.8(8) . . ?
O17 Mo5 Mo6 86.4(4) 3_666 . ?
O9 Mo5 Mo6 49.6(4) . . ?
O9 Mo5 O17 80.6(5) . 3_666 ?
O9 Mo5 O23 88.9(6) . . ?
O9 Mo5 O32 155.2(13) . . ?
O9 Mo5 O31 159.9(16) . . ?
O23 Mo5 Mo6 137.6(5) . . ?
O23 Mo5 O17 77.5(6) . 3_666 ?
O23 Mo5 O32 83.7(13) . . ?
O23 Mo5 O31 81.3(15) . . ?
O10 Mo5 Mo6 48.8(5) . . ?
O10 Mo5 O17 81.8(6) . 3_666 ?
O10 Mo5 O9 96.9(6) . . ?
O10 Mo5 O23 157.4(6) . . ?
O10 Mo5 O32 82.0(13) . . ?
O10 Mo5 O31 86.2(14) . . ?
O12 Mo5 Mo6 102.2(5) . . ?
O12 Mo5 O17 171.4(7) . 3_666 ?
O12 Mo5 O9 105.5(7) . . ?
O12 Mo5 O23 96.3(7) . . ?
O12 Mo5 O10 103.1(7) . . ?
O12 Mo5 O32 98.8(14) . . ?
O12 Mo5 O31 93.0(16) . . ?
O32 Mo5 Mo6 129.6(12) . . ?
O31 Mo5 Mo6 134.5(14) . . ?
O31 Mo5 O17 80.1(16) . 3_666 ?
O28 Mo3 Mo4 86.3(4) 3_666 . ?
O16 Mo3 Mo4 136.0(5) . . ?
O16 Mo3 O28 76.2(6) . 3_666 ?
O16 Mo3 N7 82.3(8) . . ?
O5 Mo3 Mo4 46.9(5) . . ?
O5 Mo3 O28 80.9(5) . 3_666 ?
O5 Mo3 O16 90.1(7) . . ?
O5 Mo3 N7 157.2(6) . . ?
O6 Mo3 Mo4 48.4(4) . . ?
O6 Mo3 O28 80.6(6) . 3_666 ?
O6 Mo3 O16 155.5(6) . . ?
O6 Mo3 O5 93.7(6) . . ?
O6 Mo3 N7 84.9(7) . . ?
O7 Mo3 Mo4 103.3(5) . . ?
O7 Mo3 O28 170.3(6) . 3_666 ?
O7 Mo3 O16 97.5(7) . . ?
O7 Mo3 O5 106.7(6) . . ?
O7 Mo3 O6 104.5(7) . . ?
O7 Mo3 N7 95.7(7) . . ?
N7 Mo3 Mo4 132.5(6) . . ?
N7 Mo3 O28 76.4(6) . 3_666 ?
O22 Mo2 Mo1 86.4(4) 3_666 . ?
O1 Mo2 Mo1 48.7(4) . . ?
O1 Mo2 O22 81.3(5) . 3_666 ?
O1 Mo2 O13 89.1(7) . . ?
O1 Mo2 N3 153.4(10) . . ?
O1 Mo2 N5 165.3(11) . . ?
O2 Mo2 Mo1 48.6(4) . . ?
O2 Mo2 O22 80.6(5) . 3_666 ?
O2 Mo2 O1 95.7(6) . . ?
O2 Mo2 O13 155.3(6) . . ?
O2 Mo2 N3 87.7(10) . . ?
O2 Mo2 N5 82.7(11) . . ?
O13 Mo2 Mo1 136.6(5) . . ?
O13 Mo2 O22 76.2(6) . 3_666 ?
O13 Mo2 N3 77.7(10) . . ?
O13 Mo2 N5 86.6(12) . . ?
O4 Mo2 Mo1 103.4(6) . . ?
O4 Mo2 O22 170.0(7) . 3_666 ?
O4 Mo2 O1 106.4(8) . . ?
O4 Mo2 O2 104.4(7) . . ?
O4 Mo2 O13 97.4(7) . . ?
O4 Mo2 N3 98.1(11) . . ?
O4 Mo2 N5 88.0(12) . . ?
N3 Mo2 Mo1 134.7(9) . . ?
N3 Mo2 O22 73.2(10) . 3_666 ?
N5 Mo2 Mo1 131.3(10) . . ?
C63 O29 Mo1 123.2(15) . . ?
C35 O20 Mo4 125.7(15) . . ?
C24 O18 Mo6 122.9(14) . 3_666 ?
C24 O17 Mo5 122.3(13) . 3_666 ?
C42 O21 Mo1 121.6(15) . 3_666 ?
C62 O28 Mo3 120.2(16) . 3_666 ?
C42 O22 Mo2 120.2(15) . 3_666 ?
Mo5 O9 Mo6 81.6(6) . . ?
C62 O27 Mo4 120.7(16) . 3_666 ?
C43 O23 Mo5 129.8(16) . . ?
C23 O16 Mo3 132.7(15) . . ?
C55 O26 Mo6 127.2(15) . . ?
Mo4 O5 Mo3 83.5(6) . . ?
Mo2 O1 Mo1 83.0(6) . . ?
Mo2 O2 Mo1 84.0(6) . . ?
Mo4 O6 Mo3 83.1(6) . . ?
C71 O13 Mo2 133.9(14) . . ?
Mo5 O10 Mo6 82.4(6) . . ?
C1 N1 Mo1 124.9(16) . . ?
C1 N1 C5 113(2) . . ?
C5 N1 Mo1 120.9(16) . . ?
C54 N11 Mo6 115.6(10) . . ?
C54 N11 C50 120.0 . . ?
C50 N11 Mo6 121.6(10) . . ?
N11 C54 H54 120.0 . . ?
C53 C54 N11 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C52 N12 121(2) . . ?
C51 C52 C53 120.0 . . ?
C51 C52 N12 119(2) . . ?
C52 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C50 C51 H51 120.0 . . ?
N11 C50 H50 120.0 . . ?
C51 C50 N11 120.0 . . ?
C51 C50 H50 120.0 . . ?
C61 C60 C63 121(2) . . ?
C61 C60 C59 116(2) . . ?
C59 C60 C63 122(2) . . ?
C30 N9 Mo4 124.9(14) . . ?
C30 N9 C34 120.0 . . ?
C34 N9 Mo4 114.8(14) . . ?
N9 C30 H30 120.0 . . ?
C31 C30 N9 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 N10 125(2) . . ?
C33 C32 C31 120.0 . . ?
C33 C32 N10 115(2) . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C34 C33 H33 120.0 . . ?
N9 C34 H34 120.0 . . ?
C33 C34 N9 120.0 . . ?
C33 C34 H34 120.0 . . ?
C39 C38 C42 119(2) . . ?
C37 C38 C42 120(2) . . ?
C37 C38 C39 121(2) . . ?
O26 C55 C56 113(2) . . ?
O25 C55 O26 126(2) . . ?
O25 C55 C56 121(2) . . ?
C56 C57 H57 120.5 . . ?
C56 C57 C58 119(2) . . ?
C58 C57 H57 120.5 . . ?
O18 C24 O17 121.8(18) . . ?
O18 C24 C21 123(2) . . ?
O17 C24 C21 115(2) . . ?
C57 C56 C55 119(2) . . ?
C57 C56 C61 121(2) . . ?
C61 C56 C55 120(2) . . ?
O21 C42 O22 126(2) . . ?
O21 C42 C38 119(2) . . ?
O22 C42 C38 116(2) . . ?
C18 C19 C23 120(2) . . ?
C20 C19 C23 123(2) . . ?
C20 C19 C18 117(2) . . ?
C57 C58 C62 122(2) . . ?
C59 C58 C57 118(2) . . ?
C59 C58 C62 120(2) . . ?
C60 C61 H61 119.2 . . ?
C56 C61 C60 122(2) . . ?
C56 C61 H61 119.2 . . ?
C25 N7 Mo3 115.5(15) . . ?
C25 N7 C29 120.0 . . ?
C29 N7 Mo3 122.8(15) . . ?
N7 C25 H25 120.0 . . ?
N7 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 N8 120(3) . . ?
C28 C27 C26 120.0 . . ?
C28 C27 N8 120(3) . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C29 C28 H28 120.0 . . ?
N7 C29 H29 120.0 . . ?
C28 C29 N7 120.0 . . ?
C28 C29 H29 120.0 . . ?
C38 C39 H39 121.6 . . ?
C38 C39 C40 117(2) . . ?
C40 C39 H39 121.6 . . ?
C39 C40 C43 116(2) . . ?
C41 C40 C39 122(2) . . ?
C41 C40 C43 122(2) . . ?
C22 C17 C71 117(2) . . ?
C18 C17 C71 123(2) . . ?
C18 C17 C22 119(2) . . ?
O29 C63 C60 113(2) . . ?
O30 C63 O29 130(3) . . ?
O30 C63 C60 117(2) . . ?
C22 C21 C24 123(2) . . ?
C22 C21 C20 118.4(19) . . ?
C20 C21 C24 119(2) . . ?
C41 C36 C35 120(2) . . ?
C41 C36 C37 117(2) . . ?
C37 C36 C35 122(2) . . ?
O23 C43 C40 114(2) . . ?
O24 C43 O23 126(2) . . ?
O24 C43 C40 120(2) . . ?
O13 C71 C17 118(2) . . ?
O14 C71 O13 122(2) . . ?
O14 C71 C17 120(2) . . ?
O20 C35 C36 116(2) . . ?
O19 C35 O20 127(2) . . ?
O19 C35 C36 117(2) . . ?
O16 C23 C19 113(2) . . ?
O15 C23 O16 125(2) . . ?
O15 C23 C19 121(3) . . ?
C40 C41 C36 121(2) . . ?
C40 C41 H41 119.7 . . ?
C36 C41 H41 119.7 . . ?
C38 C37 C36 123(2) . . ?
C38 C37 H37 118.5 . . ?
C36 C37 H37 118.5 . . ?
C17 C22 H22 119.9 . . ?
C21 C22 C17 120(2) . . ?
C21 C22 H22 119.9 . . ?
N1 C1 H1 116.4 . . ?
N1 C1 C2 127(2) . . ?
C2 C1 H1 116.4 . . ?
C19 C18 H18 118.8 . . ?
C17 C18 C19 122(2) . . ?
C17 C18 H18 118.8 . . ?
O28 C62 C58 114(2) . . ?
O27 C62 O28 127(2) . . ?
O27 C62 C58 119(3) . . ?
C19 C20 C21 123(2) . . ?
C19 C20 H20 118.4 . . ?
C21 C20 H20 118.4 . . ?
C60 C59 C58 124(2) . . ?
C60 C59 H59 118.2 . . ?
C58 C59 H59 118.2 . . ?
C4 C3 N2 120(3) . . ?
C2 C3 C4 118(3) . . ?
C2 C3 N2 122(3) . . ?
C3 C4 H4 121.4 . . ?
C3 C4 C5 117(3) . . ?
C5 C4 H4 121.4 . . ?
H22A N22D H22B 106.5 . . ?
C24D N22D H22A 106.4 . . ?
C24D N22D H22B 106.4 . . ?
C23D N22D H22A 106.4 . . ?
C23D N22D H22B 106.4 . . ?
C23D N22D C24D 124(3) . . ?
C1 C2 C3 119(3) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
N1 C5 C4 125(3) . . ?
N1 C5 H5 117.4 . . ?
C4 C5 H5 117.4 . . ?
C3 N2 H2A 108.3 . . ?
C3 N2 H2B 108.8 . . ?
H2A N2 H2B 109.5 . . ?
N22D C24D H24A 109.5 . . ?
N22D C24D H24B 109.5 . . ?
N22D C24D H24C 109.5 . . ?
H24A C24D H24B 109.5 . . ?
H24A C24D H24C 109.5 . . ?
H24B C24D H24C 109.5 . . ?
N22D C23D H23A 108.2 . . ?
N22D C23D H23B 108.3 . . ?
N22D C23D H23C 111.9 . . ?
H23A C23D H23B 109.5 . . ?
H23A C23D H23C 109.4 . . ?
H23B C23D H23C 109.4 . . ?
C52 N12 H12A 106.2 . . ?
C52 N12 H12B 106.5 . . ?
H12A N12 H12B 109.5 . . ?
C32 N10 H10A 109.1 . . ?
C32 N10 H10B 107.9 . . ?
H10A N10 H10B 109.5 . . ?
C27 N8 H8A 109.1 . . ?
C27 N8 H8B 107.9 . . ?
H8A N8 H8B 109.5 . . ?
O32 C44 H44 117.1 . . ?
O32 C44 N14 125.8 . . ?
N14 C44 H44 117.1 . . ?
C44 O32 Mo5 126(2) . . ?
C44 N14 C45 121.9 . . ?
C44 N14 C46 120.4 . . ?
C45 N14 C46 117.7 . . ?
N14 C45 H45A 109.5 . . ?
N14 C45 H45B 109.5 . . ?
N14 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N14 C46 H46A 109.5 . . ?
N14 C46 H46B 109.5 . . ?
N14 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O31 C47 H47 120.1 . . ?
O31 C47 N13 119.7 . . ?
N13 C47 H47 120.1 . . ?
C47 O31 Mo5 118(3) . . ?
C47 N13 C48 121.7 . . ?
C47 N13 C49 120.58(5) . . ?
C49 N13 C48 117.7 . . ?
N13 C48 H48A 109.5 . . ?
N13 C48 H48B 109.5 . . ?
N13 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N13 C49 H49A 109.5 . . ?
N13 C49 H49B 109.5 . . ?
N13 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H5WA N5W H5WB 108.1 . . ?
C16 N5W H5WA 109.5 . . ?
C16 N5W H5WB 109.5 . . ?
C16 N5W C70 111(2) . . ?
C70 N5W H5WA 109.5 . . ?
C70 N5W H5WB 109.5 . . ?
H18A N18 H18B 109.5 . . ?
C66 N18 H18A 108.3 . . ?
C66 N18 H18B 108.8 . . ?
C65 C64 H64 120.0 . . ?
C65 C64 N17 120.0 . . ?
N17 C64 H64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 N18 119.5(10) . . ?
C67 C66 N18 119.1(10) . . ?
C67 C66 C65 120.0 . . ?
C66 C67 H67 120.0 . . ?
C66 C67 C68 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 H68 120.0 . . ?
C67 C68 N17 120.0 . . ?
N17 C68 H68 120.0 . . ?
C68 N17 C64 120.0 . . ?
H15A N15 H15B 107.7 . . ?
C73 N15 H15A 108.8 . . ?
C73 N15 H15B 108.8 . . ?
C73 N15 C69 114(2) . . ?
C69 N15 H15A 108.8 . . ?
C69 N15 H15B 108.8 . . ?
N15 C73 H73A 109.5 . . ?
N15 C73 H73B 109.5 . . ?
N15 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N16 C72 H72A 109.5 . . ?
N16 C72 H72B 109.5 . . ?
N16 C72 H72C 109.5 . . ?
N15 C69 H69A 109.5 . . ?
N15 C69 H69B 109.5 . . ?
N15 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N3 C10 H10 120.0 . . ?
N3 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 N3 Mo2 120.4(16) . . ?
C6 N3 Mo2 119.0(16) . . ?
C6 N3 C10 120.0 . . ?
N3 C6 H6 120.0 . . ?
N3 C6 C7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 N4 119.6(8) . . ?
C9 C8 C7 120.0 . . ?
C9 C8 N4 120.4(8) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C8 N4 H4A 109.4 . . ?
C8 N4 H4B 109.0 . . ?
H4A N4 H4B 109.5 . . ?
N5 C11 H11 120.0 . . ?
N5 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 N5 Mo2 117.8(19) . . ?
C15 N5 Mo2 119.1(19) . . ?
C15 N5 C11 120.0 . . ?
N5 C15 H15 120.0 . . ?
C14 C15 N5 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 N6 117(5) . . ?
C12 C13 C14 120.0 . . ?
C12 C13 N6 122(5) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N19 C74 H74A 109.5 . . ?
N19 C74 H74B 109.5 . . ?
N19 C74 H74C 109.5 . . ?
C74 N19 H19A 109.5 . . ?
C74 N19 H19B 109.5 . . ?
H19A N19 H19B 108.1 . . ?
C75 N19 C74 111(2) . . ?
C75 N19 H19A 109.5 . . ?
C75 N19 H19B 109.5 . . ?
N19 C75 H75A 109.5 . . ?
N19 C75 H75B 109.5 . . ?
N19 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
H75D C75A H75E 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 109.5 . . ?
N19A C75A H75D 109.5 . . ?
N19A C75A H75E 109.5 . . ?
N19A C75A H75F 109.5 . . ?
C75A N19A H19C 109.3 . . ?
C75A N19A H19D 109.3 . . ?
C75A N19A C74A 112(4) . . ?
H19C N19A H19D 108.0 . . ?
C74A N19A H19C 109.3 . . ?
C74A N19A H19D 109.3 . . ?
N19A C74A H74D 109.5 . . ?
N19A C74A H74E 109.5 . . ?
N19A C74A H74F 109.5 . . ?
H74D C74A H74E 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
O1A C1A H1A 117.2 . . ?
O1A C1A N16 125.7 . . ?
N16 C1A H1A 117.2 . . ?
C72 N16 C1B 114.6(15) . . ?
C1A N16 C72 123.0(16) . . ?
C1A N16 C1B 121.7 . . ?
N16 C1B H1BA 109.5 . . ?
N16 C1B H1BB 109.5 . . ?
N16 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
N5W C16 H16A 109.5 . . ?
N5W C16 H16B 109.5 . . ?
N5W C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5W C70 H70A 109.5 . . ?
N5W C70 H70B 109.5 . . ?
N5W C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C13 N6 H6A 107.2 . . ?
C13 N6 H6B 108.3 . . ?
H6A N6 H6B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo6 O18 C24 O17 12(3) 3_666 . . . ?
Mo6 O18 C24 C21 -170.8(15) 3_666 . . . ?
Mo6 O26 C55 O25 19(3) . . . . ?
Mo6 O26 C55 C56 -166.1(12) . . . . ?
Mo6 N11 C54 C53 161.6(9) . . . . ?
Mo6 N11 C50 C51 -160.4(10) . . . . ?
Mo1 O29 C63 O30 -26(4) . . . . ?
Mo1 O29 C63 C60 151.5(13) . . . . ?
Mo1 O21 C42 O22 -2(3) 3_666 . . . ?
Mo1 O21 C42 C38 176.6(13) 3_666 . . . ?
Mo1 N1 C1 C2 175.4(19) . . . . ?
Mo1 N1 C5 C4 -174(2) . . . . ?
Mo4 O20 C35 O19 30(4) . . . . ?
Mo4 O20 C35 C36 -154.5(14) . . . . ?
Mo4 O27 C62 O28 4(3) 3_666 . . . ?
Mo4 O27 C62 C58 -174.7(14) 3_666 . . . ?
Mo4 N9 C30 C31 -173.1(13) . . . . ?
Mo4 N9 C34 C33 173.7(11) . . . . ?
Mo5 O17 C24 O18 -10(3) 3_666 . . . ?
Mo5 O17 C24 C21 172.8(13) 3_666 . . . ?
Mo5 O23 C43 O24 -11(4) . . . . ?
Mo5 O23 C43 C40 169.5(13) . . . . ?
Mo3 O28 C62 O27 -4(3) 3_666 . . . ?
Mo3 O28 C62 C58 174.2(13) 3_666 . . . ?
Mo3 O16 C23 O15 -10(4) . . . . ?
Mo3 O16 C23 C19 168.5(13) . . . . ?
Mo3 N7 C25 C26 -165.6(12) . . . . ?
Mo3 N7 C29 C28 164.5(13) . . . . ?
Mo2 O22 C42 O21 0(3) 3_666 . . . ?
Mo2 O22 C42 C38 -178.4(12) 3_666 . . . ?
Mo2 O13 C71 O14 14(4) . . . . ?
Mo2 O13 C71 C17 -163.7(15) . . . . ?
Mo2 N3 C6 C7 171.2(19) . . . . ?
Mo2 N5 C15 C14 160(3) . . . . ?
O20 Mo4 O5 Mo3 169.5(5) . . . . ?
O18 C24 C21 C22 -178(2) . . . . ?
O18 C24 C21 C20 8(3) . . . . ?
O17 C24 C21 C22 -1(3) . . . . ?
O17 C24 C21 C20 -175(2) . . . . ?
O22 Mo2 O2 Mo1 -93.6(5) 3_666 . . . ?
O27 Mo4 O5 Mo3 93.1(5) 3_666 . . . ?
O26 C55 C56 C57 15(3) . . . . ?
O26 C55 C56 C61 -169.5(19) . . . . ?
O1 Mo2 O2 Mo1 -13.3(5) . . . . ?
O6 Mo4 O5 Mo3 13.6(6) . . . . ?
O25 C55 C56 C57 -169(2) . . . . ?
O25 C55 C56 C61 6(3) . . . . ?
O13 Mo2 O2 Mo1 -113.6(15) . . . . ?
N1 C1 C2 C3 -3(4) . . . . ?
N11 C54 C53 C52 0.0 . . . . ?
C54 N11 C50 C51 0.0 . . . . ?
C54 C53 C52 C51 0.0 . . . . ?
C54 C53 C52 N12 -176(2) . . . . ?
C53 C52 C51 C50 0.0 . . . . ?
C52 C51 C50 N11 0.0 . . . . ?
C50 N11 C54 C53 0.0 . . . . ?
N9 Mo4 O5 Mo3 99.0(18) . . . . ?
N9 C30 C31 C32 0.0 . . . . ?
C30 N9 C34 C33 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C30 C31 C32 N10 -177(2) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 N9 0.0 . . . . ?
C34 N9 C30 C31 0.0 . . . . ?
C38 C39 C40 C43 -177.6(19) . . . . ?
C38 C39 C40 C41 0(3) . . . . ?
C55 C56 C61 C60 -177.6(19) . . . . ?
O8 Mo4 O5 Mo3 -94.4(6) . . . . ?
C57 C56 C61 C60 -3(3) . . . . ?
C57 C58 C62 O28 2(3) . . . . ?
C57 C58 C62 O27 -180(2) . . . . ?
C57 C58 C59 C60 -1(3) . . . . ?
C24 C21 C22 C17 -175.9(19) . . . . ?
C24 C21 C20 C19 178(2) . . . . ?
C56 C57 C58 C62 -179(2) . . . . ?
C56 C57 C58 C59 0(3) . . . . ?
C42 C38 C39 C40 178.7(18) . . . . ?
C42 C38 C37 C36 -178.2(19) . . . . ?
C58 C57 C56 C55 176(2) . . . . ?
C58 C57 C56 C61 1(3) . . . . ?
C61 C60 C63 O29 179.2(19) . . . . ?
C61 C60 C63 O30 -3(3) . . . . ?
C61 C60 C59 C58 0(3) . . . . ?
N7 C25 C26 C27 0.0 . . . . ?
C25 N7 C29 C28 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C25 C26 C27 N8 174(3) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 N7 0.0 . . . . ?
C29 N7 C25 C26 0.0 . . . . ?
C39 C38 C42 O21 178.7(19) . . . . ?
C39 C38 C42 O22 -3(3) . . . . ?
C39 C38 C37 C36 2(3) . . . . ?
C39 C40 C43 O23 1(3) . . . . ?
C39 C40 C43 O24 -179(2) . . . . ?
C39 C40 C41 C36 0(3) . . . . ?
C63 C60 C61 C56 -176.8(19) . . . . ?
C63 C60 C59 C58 178(2) . . . . ?
C43 C40 C41 C36 178(2) . . . . ?
O4 Mo2 O2 Mo1 95.3(8) . . . . ?
C71 C17 C22 C21 -176(2) . . . . ?
C71 C17 C18 C19 176(2) . . . . ?
C35 C36 C41 C40 -176(2) . . . . ?
C35 C36 C37 C38 175(2) . . . . ?
C23 C19 C18 C17 179(2) . . . . ?
C23 C19 C20 C21 180(2) . . . . ?
C41 C40 C43 O23 -178(2) . . . . ?
C41 C40 C43 O24 3(4) . . . . ?
C41 C36 C35 O20 -178(2) . . . . ?
C41 C36 C35 O19 -3(3) . . . . ?
C41 C36 C37 C38 -1(3) . . . . ?
C37 C38 C42 O21 -2(3) . . . . ?
C37 C38 C42 O22 177(2) . . . . ?
C37 C38 C39 C40 -1(3) . . . . ?
C37 C36 C35 O20 5(3) . . . . ?
C37 C36 C35 O19 -179(2) . . . . ?
C37 C36 C41 C40 1(3) . . . . ?
C22 C17 C71 O13 -5(3) . . . . ?
C22 C17 C71 O14 177(2) . . . . ?
C22 C17 C18 C19 0(3) . . . . ?
C22 C21 C20 C19 3(3) . . . . ?
C1 N1 C5 C4 -5(4) . . . . ?
C18 C19 C23 O16 170(2) . . . . ?
C18 C19 C23 O15 -11(4) . . . . ?
C18 C19 C20 C21 -3(3) . . . . ?
C18 C17 C71 O13 179(2) . . . . ?
C18 C17 C71 O14 1(4) . . . . ?
C18 C17 C22 C21 0(3) . . . . ?
C62 C58 C59 C60 179(2) . . . . ?
C20 C19 C23 O16 -13(3) . . . . ?
C20 C19 C23 O15 166(2) . . . . ?
C20 C19 C18 C17 1(3) . . . . ?
C20 C21 C22 C17 -1(3) . . . . ?
C59 C60 C61 C56 2(3) . . . . ?
C59 C60 C63 O29 0(3) . . . . ?
C59 C60 C63 O30 178(2) . . . . ?
C59 C58 C62 O28 -178(2) . . . . ?
C59 C58 C62 O27 1(3) . . . . ?
C3 C4 C5 N1 0(4) . . . . ?
C4 C3 C2 C1 -3(4) . . . . ?
C2 C3 C4 C5 5(4) . . . . ?
C5 N1 C1 C2 7(4) . . . . ?
N2 C3 C4 C5 -179(3) . . . . ?
N2 C3 C2 C1 180(2) . . . . ?
N12 C52 C51 C50 176(2) . . . . ?
N10 C32 C33 C34 178(2) . . . . ?
N8 C27 C28 C29 -174(3) . . . . ?
O32 C44 N14 C45 179.9 . . . . ?
O32 C44 N14 C46 0.0 . . . . ?
N14 C44 O32 Mo5 -179(3) . . . . ?
O31 C47 N13 C48 -178.2 . . . . ?
O31 C47 N13 C49 1.6 . . . . ?
N13 C47 O31 Mo5 100(4) . . . . ?
N18 C66 C67 C68 -166(5) . . . . ?
C64 C65 C66 N18 166(5) . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C64 N17 C68 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C67 C68 N17 0.0 . . . . ?
C67 C68 N17 C64 0.0 . . . . ?
N17 C64 C65 C66 0.0 . . . . ?
C10 N3 C6 C7 0.0 . . . . ?
N3 Mo2 O2 Mo1 -166.9(10) . . . . ?
N3 C10 C9 C8 0.0 . . . . ?
N3 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C6 C7 C8 N4 -179.8(9) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C9 C10 N3 Mo2 -171.1(19) . . . . ?
C9 C10 N3 C6 0.0 . . . . ?
N4 C8 C9 C10 179.8(9) . . . . ?
C11 N5 C15 C14 0.0 . . . . ?
N5 Mo2 O2 Mo1 -178.7(12) . . . . ?
N5 C11 C12 C13 0.0 . . . . ?
N5 C15 C14 C13 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C15 C14 C13 N6 -177(5) . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C12 C11 N5 Mo2 -160(3) . . . . ?
C12 C11 N5 C15 0.0 . . . . ?
O1A C1A N16 C72 -10(14) . . . . ?
O1A C1A N16 C1B 180.0 . . . . ?
N6 C13 C12 C11 177(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 44 electrons were 
found in a volume of 266Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
0.5[CH2Cl2] per Formula Unit 
which account for 42 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.070 0.125 0.972 8.8 0.9 ?
2 0.000 0.500 0.500 85.4 19.5 '0.5 DCM'
3 -0.070 0.875 0.028 8.8 1.0 ?
4 0.111 0.463 0.042 14.8 0.0 ?
5 0.389 0.963 0.458 14.8 0.0 ?
6 0.430 0.625 0.528 8.8 1.0 ?
7 0.500 0.000 0.000 85.4 19.5 '0.5 DCM'
8 0.570 0.375 0.472 8.8 0.9 ?
9 0.611 0.037 0.542 14.8 0.0 ?
10 0.889 0.537 0.958 14.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2022-09-30
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.140
_oxdiff_exptl_absorpt_empirical_full_min 0.858
_vrf_PLAT201_sx993               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         67 Report
RESPONSE: 
atoms were refined isotropically in order to maximize the data/parameter
ratio
;
_vrf_PLAT342_MUV27-py-NH2-act    
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03279 Ang.  
RESPONSE: 
Poor resolution and high disorder caused the low C-C bond precision
;
_vrf_PLAT910_MUV27-py-NH2-act    
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         25 Note  
RESPONSE: 
Reflexions were mask or affected by the beam stop, were removed from the 
data set
;
# start Validation Reply Form
_vrf_THETM01_MUV27-py-NH2-act    
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: 
Despite the usage of a highly intense X-ray source, crsyatls only
diffracted to 1.2 A, so the data was trimmed accordingly
;
####################################################################### 
# 
# 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_MUV27-py-CH3
_database_code_depnum_ccdc_archive 'CCDC 2258029'
loop_
_audit_author_name
_audit_author_address
'Inigo J. Vitorica Yrezabal'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2023-04-21 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2022-11-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C126 H102 Mo12 N12 O60, 6(C2 H8 N), 2(C3 H7 N O)'
_chemical_formula_sum            'C144 H164 Mo12 N20 O62'
_chemical_formula_weight         4318.22
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.5269(11)
_cell_length_b                   14.7675(7)
_cell_length_c                   32.448(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.313(5)
_cell_angle_gamma                90
_cell_volume                     10114.8(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12325
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      17.8310
_cell_measurement_theta_min      3.0060
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.932
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4336
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10579
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        20.815
_diffrn_reflns_theta_max         20.815
_diffrn_reflns_theta_min         2.804
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00   6.00   1.00   20.00    --  -16.06 -57.00 -90.00   91
  2  ω    -85.00   6.00   1.00   20.00    --  -16.06 -57.00  90.00   91
  3  ω    -85.00   6.00   1.00   20.00    --  -16.06 -57.00-180.00   91
  4  ω    -48.00  42.00   1.00   20.00    --  -16.06  77.00  60.00   90
  5  ω    -48.00  42.00   1.00   20.00    --  -16.06  77.00 150.00   90
  6  ω    -85.00   6.00   1.00   20.00    --  -16.06 -57.00   0.00   91
  7  ω    -48.00  42.00   1.00   20.00    --  -16.06  77.00 -30.00   90
  8  ω    -42.00  49.00   1.00   20.00    --   16.99 -77.00-120.00   91
  9  ω    -43.00  54.00   1.00   20.00    --  -16.06  38.00 -30.00   97
 10  ω    -78.00  -9.00   1.00   20.00    --  -16.06 131.00  70.76   69
 11  ω    -15.00  60.00   1.00   20.00    --   16.99 -99.00 -90.00   75
 12  ω    -15.00  42.00   1.00   20.00    --   16.99  77.00 -30.00   57
 13  ω    -15.00  42.00   1.00   20.00    --   16.99  77.00-180.00   57
 14  ω      7.00  76.00   1.00   20.00    --   16.99-126.00  -1.32   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0047456000
_diffrn_orient_matrix_UB_12      -0.0038822000
_diffrn_orient_matrix_UB_13      -0.0209379000
_diffrn_orient_matrix_UB_21      -0.0025888000
_diffrn_orient_matrix_UB_22      0.0476801000
_diffrn_orient_matrix_UB_23      -0.0023578000
_diffrn_orient_matrix_UB_31      0.0331738000
_diffrn_orient_matrix_UB_32      0.0042968000
_diffrn_orient_matrix_UB_33      0.0072939000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7691
_reflns_number_total             10579
_reflns_special_details          
;
 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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.297
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1217
_refine_ls_number_reflns         10579
_refine_ls_number_restraints     1706
_refine_ls_R_factor_all          0.1613
_refine_ls_R_factor_gt           0.1309
_refine_ls_restrained_S_all      0.949
_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)+(0.1791P)²+332.0431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3314
_refine_ls_wR_factor_ref         0.3600
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.749(4)
 0.251(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N8-C82 = N8-C83
 1.45 with sigma of 0.02
 C82-C83
 2.4 with sigma of 0.02
 C21-C16
 1.45 with sigma of 0.02
 Mo4-N4 \\sim Mo4-N0
 with sigma of 0.02
 C69-C70 \\sim C63-C64
 with sigma of 0.02
 N4-C38 \\sim N0-C32
 with sigma of 0.02
 N4-C28 \\sim N0-C34
 with sigma of 0.02
 Mo6-C67 \\sim Mo6-C61
 with sigma of 0.04
 C66-C68 \\sim C72-C62
 with sigma of 0.04
 N7-C71 \\sim N6-C65
 with sigma of 0.02
 C38-C37 \\sim C32-C31
 with sigma of 0.02
 C37-C30 \\sim C31-C36
 with sigma of 0.02
 C28-C29 \\sim C34-C35
 with sigma of 0.02
 C30-C33 \\sim C36-C60
 with sigma of 0.02
 C30-C29 \\sim C36-C35
 with sigma of 0.02
 N7-C70 \\sim N6-C64
 with sigma of 0.04
 C69-C71 \\sim C63-C65
 with sigma of 0.04
 Mo4-C38 \\sim Mo4-C32
 with sigma of 0.04
 Mo4-C28 \\sim Mo4-C34
 with sigma of 0.04
 C70-C68 \\sim C64-C62
 with sigma of 0.04
 N4-C37 \\sim N0-C31
 with sigma of 0.04
 N4-C29 \\sim N0-C35
 with sigma of 0.04
 N7-C67 \\sim N6-C61
 with sigma of 0.02
 C38-C28 \\sim C32-C34
 with sigma of 0.04
 C69-C66 \\sim C63-C72
 with sigma of 0.02
 C38-C30 \\sim C32-C36
 with sigma of 0.04
 C69-C68 \\sim C63-C62
 with sigma of 0.02
 C67-C68 \\sim C61-C62
 with sigma of 0.02
 C71-C70 \\sim C65-C64
 with sigma of 0.02
 C37-C33 \\sim C31-C60
 with sigma of 0.04
 C37-C29 \\sim C31-C35
 with sigma of 0.04
 Mo6-C71 \\sim Mo6-C65
 with sigma of 0.04
 N7-C68 \\sim N6-C62
 with sigma of 0.04
 C69-C67 \\sim C63-C61
 with sigma of 0.04
 C28-C30 \\sim C34-C36
 with sigma of 0.04
 C67-C71 \\sim C61-C65
 with sigma of 0.04
 C66-C70 \\sim C72-C64
 with sigma of 0.04
 C33-C29 \\sim C60-C35
 with sigma of 0.04
 Mo6-N7 \\sim Mo6-N6
 with sigma of 0.02
 C52-C51 \\sim C57-C56
 with sigma of 0.02
 C52-C50 \\sim C57-C55
 with sigma of 0.04
 C50-C59 \\sim C55-C58
 with sigma of 0.02
 C50-C48 \\sim C55-C53
 with sigma of 0.04
 C50-C51 \\sim C55-C56
 with sigma of 0.02
 N5-C52 \\sim N5-C57
 with sigma of 0.02
 C49-C48 \\sim C54-C53
 with sigma of 0.02
 N5-C49 \\sim N5-C54
 with sigma of 0.04
 C51-C59 \\sim C56-C58
 with sigma of 0.04
 N5-C51 \\sim N5-C56
 with sigma of 0.04
 C49-C51 \\sim C54-C56
 with sigma of 0.04
 C49-C59 \\sim C54-C58
 with sigma of 0.04
 N5-C48 \\sim N5-C53
 with sigma of 0.02
 C49-C50 \\sim C54-C55
 with sigma of 0.02
4. Restrained planarity
 N6, C63, C61, C65, C72, C64, C62
 with sigma of 0.1
 C59, C50, C51, C49, C48, N5, C52
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
N4 \\sim C38 \\sim C37 \\sim C28 \\sim C30 \\sim C33 \\sim C29 \\sim N0 \\sim
C32 \\sim C31 \\sim C34 \\sim C36 \\sim C60 \\sim C35: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
N7 \\sim C69 \\sim C67 \\sim C71 \\sim C66 \\sim C70 \\sim C68 \\sim N6 \\sim
C63 \\sim C61 \\sim C65 \\sim C72 \\sim C64 \\sim C62: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
N5 \\sim C49 \\sim C52 \\sim C50 \\sim C48 \\sim C51 \\sim C59 \\sim C53 \\sim
C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 2A
C52 \\sim C57: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
6. Rigid body (RIGU) restrains
 C37, Mo6, O24, O22, O21, O25, N7, Mo5, C73, C67, C71, O23, O18, N5, C74, O26,
 C68, C70, C47, C52, C48, C79, C75, C69, O17, C44, C51, C49, C78, C76, C66, C43,
  C45, C50, C77, C81, C80, C42, C40, C59, O29, O30, O27, O28, C46, C41, C39,
 Mo1, O19, O20, O16, O15, O3, O1, O2, N1, Mo2, Mo4, C5, C1, O5, N2, O4, O14,
 O12, O11, N4, Mo3, C4, C2, C13, C7, C11, C38, C28, O13, O10, N3, C3, O6, C14,
 C8, C10, C29, C21, C26, C22, C6, C15, C19, C9, C30, C16, O9, C25, C23, C18,
 C12, C33, C17, C24, C20, C27, O7, O8
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N6, C63, C61, C65, C72, C64, C62
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N0, C32, C31, C34, C36, C60, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N4, C38, C37, C28, C30, C33, C29
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N7, C69, C67, C71, C66, C70, C68
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C54, C57, C55, C53, C56, C58
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C49, C52, C50, C48, C51, C59
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5S, C4S, N3S, C2S, O1S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
7. Others
 Sof(C31)=Sof(H31)=Sof(C36)=Sof(C35)=Sof(H35)=Sof(C34)=Sof(H34)=Sof(N0)=
 Sof(C32)=Sof(H32)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=1-FVAR(1)
 Sof(N4)=Sof(C38)=Sof(H38)=Sof(C37)=Sof(H37)=Sof(C28)=Sof(H28)=Sof(C30)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C29)=Sof(H29)=FVAR(1)
 Sof(N6)=Sof(C63)=Sof(C61)=Sof(H61)=Sof(C65)=Sof(H65)=Sof(C72)=Sof(H72A)=
 Sof(H72B)=Sof(H72C)=Sof(C64)=Sof(H64)=Sof(C62)=Sof(H62)=1-FVAR(2)
 Sof(N7)=Sof(C71)=Sof(H71)=Sof(C70)=Sof(H70)=Sof(C69)=Sof(C68)=Sof(H68)=
 Sof(C67)=Sof(H67)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=FVAR(2)
 Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54)=Sof(C55)=Sof(C56)=Sof(H56)=Sof(C57)=
 Sof(H57)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=1-FVAR(3)
 Sof(C49)=Sof(H49)=Sof(C52)=Sof(H52)=Sof(C50)=Sof(C48)=Sof(H48)=Sof(C51)=
 Sof(H51)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=FVAR(3)
8.a Secondary CH2 refined with riding coordinates:
 N9(H9A,H9B), N8(H8A,H8B), N10(H10A,H10B)
8.b Me refined with riding coordinates:
 C12(H12A,H12B,H12C), C4S(H4SA,H4SB,H4SC), C6(H6A,H6B,H6C), C83(H83A,H83B,
 H83C), C86(H86A,H86B,H86C), C85(H85A,H85B,H85C), C84(H84A,H84B,H84C), C27(H27A,
 H27B,H27C), C66(H66A,H66B,H66C), C33(H33A,H33B,H33C), C59(H59A,H59B,H59C),
 C87(H87A,H87B,H87C), C82(H82A,H82B,H82C), C60(H60A,H60B,H60C), C72(H72A,H72B,
 H72C), C5S(H5SA,H5SB,H5SC), C58(H58A,H58B,H58C)
8.c Aromatic/amide H refined with riding coordinates:
 C71(H71), C70(H70), C68(H68), C67(H67), C43(H43), C45(H45), C77(H77),
 C79(H79), C49(H49), C52(H52), C41(H41), C8(H8), C15(H15), C5(H5), C1(H1),
 C10(H10), C75(H75), C17(H17), C19(H19), C2(H2), C7(H7), C38(H38), C48(H48),
 C26(H26), C11(H11), C4(H4), C25(H25), C37(H37), C22(H22), C51(H51), C28(H28),
 C23(H23), C29(H29), C2S(H2S), C31(H31), C35(H35), C34(H34), C32(H32), C61(H61),
  C65(H65), C64(H64), C62(H62), C53(H53), C54(H54), C56(H56), C57(H57)
8.d Fitted hexagon refined as free rotating group:
 N7(C71,C70,C69,C68,C67), C31(C36,C35,C34,N0,C32)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo6 Mo 0.82203(11) 0.28018(15) 0.51022(8) 0.0556(7) Uani 1 1 d D . . . .
Mo5 Mo 0.75404(11) 0.32880(15) 0.43997(7) 0.0533(7) Uani 1 1 d . . . . .
Mo2 Mo 0.42725(12) 0.06133(17) 0.72413(7) 0.0635(7) Uani 1 1 d . . . . .
Mo1 Mo 0.54799(12) 0.06759(18) 0.74230(7) 0.0656(8) Uani 1 1 d . . . . .
Mo3 Mo 0.16743(11) 0.24752(16) 0.40846(8) 0.0607(7) Uani 1 1 d . . . . .
Mo4 Mo 0.23159(11) 0.30038(17) 0.35473(8) 0.0651(8) Uani 1 1 d D . . . .
O27 O 0.8149(7) -0.1046(10) 0.6101(5) 0.048(3) Uani 1 1 d . . . . .
O21 O 0.7291(7) 0.2903(10) 0.4919(5) 0.053(3) Uani 1 1 d . . . . .
O29 O 0.6222(9) 0.0711(12) 0.7087(5) 0.065(3) Uani 1 1 d . . . . .
O2 O 0.4884(8) 0.0982(12) 0.6888(5) 0.065(3) Uani 1 1 d . . . . .
O19 O 0.4546(7) 0.0721(11) 0.2877(5) 0.052(4) Uani 1 1 d . . . . .
O10 O 0.1872(8) 0.1763(11) 0.4660(5) 0.059(3) Uani 1 1 d . . . . .
O22 O 0.8426(8) 0.2925(11) 0.4541(5) 0.060(3) Uani 1 1 d . . . . .
O20 O 0.5604(8) 0.0803(11) 0.3032(5) 0.056(4) Uani 1 1 d . . . . .
O5 O 0.3596(8) 0.0572(11) 0.6694(5) 0.060(3) Uani 1 1 d . . . . .
O28 O 0.7584(7) -0.1478(11) 0.6579(5) 0.056(4) Uani 1 1 d . . . . .
O18 O 0.6627(8) 0.3088(11) 0.4076(5) 0.058(3) Uani 1 1 d . . . . .
O15 O 0.3252(8) 0.2899(12) 0.3488(6) 0.065(3) Uani 1 1 d . . . . .
O25 O 0.8098(8) 0.2096(11) 0.5644(5) 0.056(3) Uani 1 1 d . . . . .
O12 O 0.1433(8) 0.2639(12) 0.3481(6) 0.070(3) Uani 1 1 d . . . . .
O7 O 0.2560(7) -0.1771(11) 0.5745(5) 0.055(4) Uani 1 1 d . . . . .
O8 O 0.1987(8) -0.1364(10) 0.5112(5) 0.057(4) Uani 1 1 d . . . . .
O23 O 0.7542(8) 0.4443(11) 0.4423(5) 0.060(3) Uani 1 1 d . . . . .
O11 O 0.2580(8) 0.2585(12) 0.4126(6) 0.067(3) Uani 1 1 d . . . . .
O9 O 0.2465(10) 0.2825(13) 0.5033(6) 0.085(6) Uani 1 1 d . . . . .
O1 O 0.4875(9) 0.0096(13) 0.7710(5) 0.073(3) Uani 1 1 d . . . . .
N1 N 0.6213(11) -0.0042(16) 0.7884(7) 0.069(4) Uani 1 1 d . . . . .
O13 O 0.1453(8) 0.3416(13) 0.4275(6) 0.073(4) Uani 1 1 d . . . . .
O24 O 0.8490(8) 0.3763(11) 0.5342(5) 0.062(3) Uani 1 1 d . . . . .
N5 N 0.7718(10) 0.3319(13) 0.3747(7) 0.057(3) Uani 1 1 d D U . . .
N2 N 0.3566(11) -0.0165(16) 0.7508(7) 0.070(4) Uani 1 1 d . . . . .
O4 O 0.4044(9) 0.1631(13) 0.7431(5) 0.069(4) Uani 1 1 d . . . . .
N7 N 0.9145(11) 0.205(3) 0.5245(10) 0.065(5) Uani 0.48(3) 1 d DG U P A 1
C71 C 0.9410(15) 0.178(3) 0.5653(9) 0.075(8) Uani 0.48(3) 1 d DG U P A 1
H71 H 0.919824 0.191688 0.587666 0.090 Uiso 0.48(3) 1 calc R U P A 1
C70 C 0.9986(16) 0.133(3) 0.5734(10) 0.088(8) Uani 0.48(3) 1 d DG U P A 1
H70 H 1.016693 0.114673 0.601246 0.106 Uiso 0.48(3) 1 calc R U P A 1
C69 C 1.0295(14) 0.113(3) 0.5407(12) 0.093(8) Uani 0.48(3) 1 d DG U P A 1
C68 C 1.0030(17) 0.140(3) 0.4999(10) 0.092(8) Uani 0.48(3) 1 d DG U P A 1
H68 H 1.024190 0.126327 0.477524 0.110 Uiso 0.48(3) 1 calc R U P A 1
C67 C 0.9455(15) 0.185(3) 0.4918(9) 0.083(8) Uani 0.48(3) 1 d DG U P A 1
H67 H 0.927322 0.203343 0.463943 0.099 Uiso 0.48(3) 1 calc R U P A 1
O14 O 0.2269(8) 0.4122(12) 0.3597(6) 0.072(4) Uani 1 1 d . . . . .
N3 N 0.0690(11) 0.1922(16) 0.4017(7) 0.070(4) Uani 1 1 d . . . . .
O17 O 0.6027(9) 0.3995(16) 0.4368(8) 0.099(7) Uani 1 1 d . . . . .
C21 C 0.2273(14) 0.2017(17) 0.4962(8) 0.068(6) Uani 1 1 d D . . . .
C43 C 0.5550(12) 0.2349(17) 0.3584(8) 0.053(5) Uani 1 1 d . . . . .
H43 H 0.596057 0.215515 0.355642 0.064 Uiso 1 1 calc R U . . .
C78 C 0.6901(11) 0.1141(17) 0.6639(7) 0.049(5) Uani 1 1 d . . . . .
C45 C 0.4918(11) 0.3326(17) 0.3889(8) 0.055(5) Uani 1 1 d . . . . .
H45 H 0.488605 0.379124 0.408595 0.066 Uiso 1 1 calc R U . . .
C77 C 0.7131(11) 0.0291(17) 0.6637(7) 0.050(5) Uani 1 1 d . . . . .
H77 H 0.699206 -0.015504 0.680962 0.060 Uiso 1 1 calc R U . . .
O16 O 0.3698(9) 0.3877(16) 0.3951(8) 0.097(7) Uani 1 1 d . . . . .
O6 O 0.3680(11) 0.1979(14) 0.6449(7) 0.092(6) Uani 1 1 d . . . . .
C74 C 0.7541(11) 0.1607(17) 0.6157(7) 0.051(5) Uani 1 1 d . . . . .
N4 N 0.2123(11) 0.310(2) 0.2846(6) 0.075(4) Uani 0.81(2) 1 d D U P B 1
C13 C 0.3478(13) 0.1220(19) 0.6413(8) 0.060(5) Uani 1 1 d . . . . .
C42 C 0.4998(12) 0.1902(17) 0.3332(8) 0.053(5) Uani 1 1 d . . . . .
C76 C 0.7567(11) 0.0045(16) 0.6390(7) 0.048(5) Uani 1 1 d . . . . .
O30 O 0.6143(11) 0.2111(15) 0.6843(8) 0.104(8) Uani 1 1 d . . . . .
C79 C 0.7119(12) 0.1800(19) 0.6416(9) 0.065(6) Uani 1 1 d . . . . .
H79 H 0.697985 0.240528 0.643643 0.078 Uiso 1 1 calc R U . . .
C49 C 0.749(3) 0.344(6) 0.2997(13) 0.062(5) Uani 0.27(4) 1 d D U P C 1
H49 H 0.720931 0.327851 0.274475 0.074 Uiso 0.27(4) 1 calc R U P C 1
C46 C 0.5072(12) 0.1093(17) 0.3059(7) 0.051(5) Uani 1 1 d . . . . .
C44 C 0.5501(11) 0.3016(16) 0.3851(7) 0.050(4) Uani 1 1 d . . . . .
C40 C 0.4375(12) 0.2973(16) 0.3644(8) 0.052(4) Uani 1 1 d . . . . .
C80 C 0.7786(10) -0.0916(16) 0.6370(7) 0.041(4) Uani 1 1 d . . . . .
C16 C 0.2466(11) 0.1324(15) 0.5294(7) 0.052(4) Uani 1 1 d D . . . .
C18 C 0.2516(11) -0.0228(16) 0.5558(8) 0.050(4) Uani 1 1 d . . . . .
C52 C 0.824(3) 0.379(6) 0.3750(16) 0.058(4) Uani 0.27(4) 1 d D U P C 1
H52 H 0.850745 0.391657 0.401255 0.070 Uiso 0.27(4) 1 calc R U P C 1
C39 C 0.3741(12) 0.3274(17) 0.3697(8) 0.055(5) Uani 1 1 d . . . . .
O3 O 0.5665(9) 0.1686(13) 0.7680(5) 0.073(4) Uani 1 1 d . . . . .
C14 C 0.3085(12) 0.0902(18) 0.6008(8) 0.058(5) Uani 1 1 d . . . . .
C41 C 0.4447(12) 0.2240(16) 0.3366(8) 0.053(5) Uani 1 1 d . . . . .
H41 H 0.407607 0.198653 0.319891 0.064 Uiso 1 1 calc R U . . .
C8 C 0.3073(14) -0.0427(19) 0.8101(9) 0.070(6) Uani 1 1 d . . . . .
H8 H 0.310585 -0.039871 0.839697 0.084 Uiso 1 1 calc R U . . .
C15 C 0.2891(13) 0.1580(18) 0.5704(8) 0.063(6) Uani 1 1 d . . . . .
H15 H 0.302564 0.218932 0.575685 0.075 Uiso 1 1 calc R U . . .
C50 C 0.803(3) 0.394(5) 0.2976(17) 0.064(5) Uani 0.27(4) 1 d D U P C 1
C5 C 0.6651(14) -0.053(2) 0.7804(9) 0.077(7) Uani 1 1 d . . . . .
H5 H 0.663807 -0.065820 0.751552 0.093 Uiso 1 1 calc R U . . .
C1 C 0.6223(13) 0.0083(17) 0.8300(8) 0.058(5) Uani 1 1 d . . . . .
H1 H 0.590850 0.045379 0.838220 0.070 Uiso 1 1 calc R U . . .
C10 C 0.2568(15) -0.096(2) 0.7452(10) 0.084(8) Uani 1 1 d . . . . .
H10 H 0.222916 -0.129086 0.728524 0.101 Uiso 1 1 calc R U . . .
C75 C 0.7760(12) 0.0757(17) 0.6144(8) 0.056(6) Uani 1 1 d . . . . .
H75 H 0.805147 0.062561 0.596663 0.067 Uiso 1 1 calc R U . . .
C17 C 0.2322(11) 0.0391(16) 0.5227(8) 0.054(5) Uani 1 1 d . . . . .
H17 H 0.209778 0.018543 0.496209 0.064 Uiso 1 1 calc R U . . .
C73 C 0.7680(13) 0.2354(19) 0.5848(9) 0.066(6) Uani 1 1 d . . . . .
C19 C 0.2889(11) 0.0044(17) 0.5926(8) 0.051(4) Uani 1 1 d . . . . .
H19 H 0.301862 -0.039945 0.613805 0.062 Uiso 1 1 calc R U . . .
C47 C 0.6092(12) 0.3398(16) 0.4122(8) 0.050(4) Uani 1 1 d . . . . .
C2 C 0.6682(15) -0.0316(18) 0.8609(9) 0.071(6) Uani 1 1 d . . . . .
H2 H 0.664163 -0.024628 0.889359 0.085 Uiso 1 1 calc R U . . .
C7 C 0.3521(14) -0.008(2) 0.7907(9) 0.073(7) Uani 1 1 d . . . . .
H7 H 0.384382 0.026622 0.807894 0.087 Uiso 1 1 calc R U . . .
C38 C 0.2601(13) 0.298(3) 0.2625(8) 0.076(7) Uani 0.81(2) 1 d D U P B 1
H38 H 0.301132 0.279159 0.276116 0.092 Uiso 0.81(2) 1 calc R U P B 1
C3 C 0.7181(15) -0.0796(19) 0.8531(9) 0.074(6) Uani 1 1 d . . . . .
C12 C 0.2032(15) -0.112(3) 0.8067(10) 0.096(10) Uani 1 1 d . . . . .
H12A H 0.170144 -0.138701 0.785084 0.144 Uiso 1 1 calc R U . . .
H12B H 0.218474 -0.156881 0.828462 0.144 Uiso 1 1 calc R U . . .
H12C H 0.185784 -0.059698 0.819309 0.144 Uiso 1 1 calc R U . . .
N9 N 0.3008(16) 0.416(2) 0.4640(11) 0.109(10) Uani 1 1 d . . . . .
H9A H 0.311460 0.397282 0.439587 0.131 Uiso 1 1 calc R U . . .
H9B H 0.277059 0.371073 0.472519 0.131 Uiso 1 1 calc R U . . .
C48 C 0.737(3) 0.317(6) 0.3370(11) 0.060(5) Uani 0.27(4) 1 d D U P C 1
H48 H 0.698558 0.283740 0.336066 0.072 Uiso 0.27(4) 1 calc R U P C 1
C20 C 0.2351(10) -0.1197(16) 0.5473(7) 0.043(4) Uani 1 1 d . . . . .
C26 C 0.0512(16) 0.111(3) 0.3855(15) 0.126(12) Uani 1 1 d . . . . .
H26 H 0.081434 0.064731 0.384589 0.151 Uiso 1 1 calc R U . . .
C11 C 0.3079(14) -0.061(2) 0.7296(10) 0.080(7) Uani 1 1 d . . . . .
H11 H 0.307292 -0.070706 0.700536 0.096 Uiso 1 1 calc R U . . .
N8 N 0.4893(17) 0.283(2) 0.6690(10) 0.149(15) Uani 1 1 d D . . . .
H8A H 0.450379 0.261120 0.657205 0.179 Uiso 1 1 calc R U . . .
H8B H 0.517486 0.236572 0.670416 0.179 Uiso 1 1 calc R U . . .
C81 C 0.6351(13) 0.136(2) 0.6865(9) 0.064(6) Uani 1 1 d . . . . .
C4 C 0.7153(16) -0.092(2) 0.8085(10) 0.088(8) Uani 1 1 d . . . . .
H4 H 0.746920 -0.125893 0.798584 0.106 Uiso 1 1 calc R U . . .
C4S C 0.110(3) 0.416(4) 0.513(2) 0.20(2) Uani 1 1 d . . . . .
H4SA H 0.111250 0.349303 0.512482 0.294 Uiso 1 1 calc R U . . .
H4SB H 0.094955 0.438204 0.484226 0.294 Uiso 1 1 calc R U . . .
H4SC H 0.152760 0.439093 0.523658 0.294 Uiso 1 1 calc R U . . .
C6 C 0.7678(16) -0.125(2) 0.8830(10) 0.095(9) Uani 1 1 d . . . . .
H6A H 0.797486 -0.154174 0.867837 0.142 Uiso 1 1 calc R U . . .
H6B H 0.790535 -0.080267 0.902718 0.142 Uiso 1 1 calc R U . . .
H6C H 0.748803 -0.170697 0.898553 0.142 Uiso 1 1 calc R U . . .
C24 C -0.0619(15) 0.147(3) 0.3799(12) 0.099(9) Uani 1 1 d . . . . .
C9 C 0.2604(14) -0.079(2) 0.7859(9) 0.071(6) Uani 1 1 d . . . . .
C25 C -0.0145(16) 0.096(3) 0.3696(16) 0.140(14) Uani 1 1 d . . . . .
H25 H -0.026020 0.047379 0.350594 0.168 Uiso 1 1 calc R U . . .
C83 C 0.506(3) 0.353(2) 0.6420(14) 0.22(4) Uani 1 1 d D . . . .
H83A H 0.506299 0.327425 0.614093 0.328 Uiso 1 1 calc R U . . .
H83B H 0.475741 0.402394 0.639665 0.328 Uiso 1 1 calc R U . . .
H83C H 0.548828 0.375659 0.654054 0.328 Uiso 1 1 calc R U . . .
C37 C 0.2465(14) 0.315(3) 0.2196(8) 0.087(7) Uani 0.81(2) 1 d D U P B 1
H37 H 0.279221 0.309429 0.203936 0.104 Uiso 0.81(2) 1 calc R U P B 1
O1S O 0.038(2) 0.559(3) 0.5637(16) 0.215(18) Uani 1 1 d . . . . .
C22 C 0.0204(15) 0.250(3) 0.4063(14) 0.114(12) Uani 1 1 d . . . . .
H22 H 0.029306 0.309342 0.416536 0.137 Uiso 1 1 calc R U . . .
C51 C 0.842(3) 0.411(6) 0.337(2) 0.061(5) Uani 0.27(4) 1 d D U P C 1
H51 H 0.879952 0.444549 0.338439 0.073 Uiso 0.27(4) 1 calc R U P C 1
C86 C 0.610(3) 0.314(5) 0.533(2) 0.23(3) Uiso 1 1 d . . . . .
H86A H 0.609559 0.359011 0.510468 0.340 Uiso 1 1 calc R U . . .
H86B H 0.570240 0.317519 0.543055 0.340 Uiso 1 1 calc R U . . .
H86C H 0.645748 0.325076 0.555670 0.340 Uiso 1 1 calc R U . . .
C28 C 0.1537(13) 0.344(3) 0.2655(8) 0.094(8) Uani 0.81(2) 1 d D U P B 1
H28 H 0.123566 0.360052 0.282110 0.113 Uiso 0.81(2) 1 calc R U P B 1
C30 C 0.1864(14) 0.340(3) 0.1990(8) 0.094(7) Uani 0.81(2) 1 d D U P B 1
C85 C 0.264(2) 0.492(2) 0.4558(13) 0.133(17) Uani 1 1 d . . . . .
H85A H 0.226068 0.478514 0.434331 0.200 Uiso 1 1 calc R U . . .
H85B H 0.250417 0.512080 0.481638 0.200 Uiso 1 1 calc R U . . .
H85C H 0.287957 0.540682 0.445700 0.200 Uiso 1 1 calc R U . . .
C84 C 0.360(3) 0.425(3) 0.4964(18) 0.18(3) Uani 1 1 d . . . . .
H84A H 0.382972 0.367530 0.499705 0.268 Uiso 1 1 calc R U . . .
H84B H 0.387294 0.471906 0.487304 0.268 Uiso 1 1 calc R U . . .
H84C H 0.349753 0.443304 0.523243 0.268 Uiso 1 1 calc R U . . .
C27 C -0.1303(15) 0.122(3) 0.3687(13) 0.116(12) Uani 1 1 d . . . . .
H27A H -0.134308 0.060969 0.356286 0.174 Uiso 1 1 calc R U . . .
H27B H -0.148638 0.122228 0.394023 0.174 Uiso 1 1 calc R U . . .
H27C H -0.152843 0.165335 0.348309 0.174 Uiso 1 1 calc R U . . .
O26 O 0.7486(11) 0.3105(13) 0.5895(7) 0.097(7) Uani 1 1 d . . . . .
C23 C -0.0425(17) 0.219(3) 0.3958(15) 0.128(15) Uani 1 1 d . . . . .
H23 H -0.073818 0.259212 0.401945 0.153 Uiso 1 1 calc R U . . .
N3S N 0.072(3) 0.443(4) 0.537(2) 0.21(2) Uani 1 1 d . . . . .
C66 C 1.089(3) 0.043(6) 0.553(2) 0.107(16) Uani 0.48(3) 1 d D U P A 1
H66A H 1.099052 0.034516 0.583163 0.160 Uiso 0.48(3) 1 calc R U P A 1
H66B H 1.076677 -0.015765 0.539058 0.160 Uiso 0.48(3) 1 calc R U P A 1
H66C H 1.125504 0.066939 0.542804 0.160 Uiso 0.48(3) 1 calc R U P A 1
C33 C 0.175(2) 0.371(4) 0.1517(12) 0.107(12) Uani 0.81(2) 1 d D U P B 1
H33A H 0.130032 0.386614 0.142130 0.160 Uiso 0.81(2) 1 calc R U P B 1
H33B H 0.200984 0.424459 0.149048 0.160 Uiso 0.81(2) 1 calc R U P B 1
H33C H 0.186275 0.321887 0.134418 0.160 Uiso 0.81(2) 1 calc R U P B 1
C29 C 0.1391(14) 0.355(3) 0.2222(8) 0.101(8) Uani 0.81(2) 1 d D U P B 1
H29 H 0.097656 0.372371 0.208497 0.121 Uiso 0.81(2) 1 calc R U P B 1
C59 C 0.824(4) 0.429(7) 0.260(2) 0.075(10) Uani 0.27(4) 1 d D U P C 1
H59A H 0.864253 0.462027 0.268775 0.113 Uiso 0.27(4) 1 calc R U P C 1
H59B H 0.830419 0.378917 0.241627 0.113 Uiso 0.27(4) 1 calc R U P C 1
H59C H 0.792012 0.470557 0.244922 0.113 Uiso 0.27(4) 1 calc R U P C 1
N10 N 0.616(2) 0.222(3) 0.5152(15) 0.173(17) Uiso 1 1 d . . . . .
H10A H 0.652042 0.221830 0.504604 0.208 Uiso 1 1 calc R U . . .
H10B H 0.583063 0.214927 0.493080 0.208 Uiso 1 1 calc R U . . .
C87 C 0.618(6) 0.134(10) 0.545(4) 0.49(9) Uiso 1 1 d . . . . .
H87A H 0.621826 0.078881 0.528728 0.733 Uiso 1 1 calc R U . . .
H87B H 0.653879 0.137861 0.568636 0.733 Uiso 1 1 calc R U . . .
H87C H 0.578371 0.130304 0.556021 0.733 Uiso 1 1 calc R U . . .
C2S C 0.069(4) 0.525(5) 0.538(3) 0.24(3) Uani 1 1 d . . . . .
H2S H 0.089243 0.562024 0.521087 0.290 Uiso 1 1 calc R U . . .
C82 C 0.488(3) 0.313(2) 0.7104(10) 0.15(2) Uani 1 1 d D . . . .
H82A H 0.476306 0.262680 0.726898 0.232 Uiso 1 1 calc R U . . .
H82B H 0.530264 0.335382 0.723646 0.232 Uiso 1 1 calc R U . . .
H82C H 0.457177 0.362118 0.709258 0.232 Uiso 1 1 calc R U . . .
C31 C 0.236(4) 0.327(8) 0.2169(11) 0.086(10) Uani 0.19(2) 1 d DG U P B 2
H31 H 0.262675 0.354084 0.200548 0.104 Uiso 0.19(2) 1 calc R U P B 2
C36 C 0.182(4) 0.280(8) 0.1972(7) 0.092(10) Uani 0.19(2) 1 d DG U P B 2
C35 C 0.142(4) 0.241(7) 0.2211(13) 0.094(11) Uani 0.19(2) 1 d DG U P B 2
H35 H 0.105424 0.208738 0.207676 0.112 Uiso 0.19(2) 1 calc R U P B 2
C34 C 0.156(4) 0.247(7) 0.2647(12) 0.087(11) Uani 0.19(2) 1 d DG U P B 2
H34 H 0.129451 0.219980 0.281017 0.104 Uiso 0.19(2) 1 calc R U P B 2
N0 N 0.210(3) 0.294(7) 0.2843(7) 0.083(10) Uani 0.19(2) 1 d DG U P B 2
C32 C 0.250(4) 0.334(7) 0.2604(12) 0.083(10) Uani 0.19(2) 1 d DG U P B 2
H32 H 0.286702 0.365325 0.273890 0.099 Uiso 0.19(2) 1 calc R U P B 2
C60 C 0.157(6) 0.297(12) 0.1487(18) 0.092(19) Uani 0.19(2) 1 d D U P B 2
H60A H 0.190057 0.325501 0.136531 0.137 Uiso 0.19(2) 1 calc R U P B 2
H60B H 0.144622 0.239208 0.134670 0.137 Uiso 0.19(2) 1 calc R U P B 2
H60C H 0.119631 0.337180 0.144836 0.137 Uiso 0.19(2) 1 calc R U P B 2
N6 N 0.9180(11) 0.216(2) 0.5261(11) 0.078(8) Uani 0.52(3) 1 d D U P A 2
C63 C 1.0315(15) 0.126(3) 0.5329(12) 0.096(8) Uani 0.52(3) 1 d D U P A 2
C61 C 0.9658(15) 0.254(3) 0.5090(14) 0.093(9) Uani 0.52(3) 1 d D U P A 2
H61 H 0.959157 0.310179 0.494593 0.112 Uiso 0.52(3) 1 calc R U P A 2
C65 C 0.9268(15) 0.133(3) 0.5470(14) 0.082(8) Uani 0.52(3) 1 d D U P A 2
H65 H 0.893845 0.108912 0.559194 0.098 Uiso 0.52(3) 1 calc R U P A 2
C72 C 1.097(2) 0.068(5) 0.538(2) 0.123(17) Uani 0.52(3) 1 d D U P A 2
H72A H 1.092115 0.011535 0.553073 0.184 Uiso 0.52(3) 1 calc R U P A 2
H72B H 1.105342 0.054152 0.510272 0.184 Uiso 0.52(3) 1 calc R U P A 2
H72C H 1.131700 0.103518 0.554121 0.184 Uiso 0.52(3) 1 calc R U P A 2
C64 C 0.9835(16) 0.087(3) 0.5502(15) 0.091(8) Uani 0.52(3) 1 d D U P A 2
H64 H 0.989519 0.029638 0.563770 0.109 Uiso 0.52(3) 1 calc R U P A 2
C62 C 1.0238(15) 0.210(3) 0.5129(15) 0.096(9) Uani 0.52(3) 1 d D U P A 2
H62 H 1.057479 0.236102 0.502111 0.116 Uiso 0.52(3) 1 calc R U P A 2
C5S C 0.041(5) 0.384(5) 0.564(3) 0.37(5) Uani 1 1 d . . . . .
H5SA H 0.048676 0.320763 0.558446 0.552 Uiso 1 1 calc R U . . .
H5SB H 0.058529 0.397905 0.593768 0.552 Uiso 1 1 calc R U . . .
H5SC H -0.004740 0.396165 0.558373 0.552 Uiso 1 1 calc R U . . .
C53 C 0.7312(17) 0.304(3) 0.3410(9) 0.061(5) Uani 0.73(4) 1 d D U P C 2
H53 H 0.693620 0.275197 0.345560 0.074 Uiso 0.73(4) 1 calc R U P C 2
C54 C 0.7385(18) 0.313(3) 0.3008(10) 0.064(5) Uani 0.73(4) 1 d D U P C 2
H54 H 0.705267 0.294607 0.278552 0.077 Uiso 0.73(4) 1 calc R U P C 2
C55 C 0.7941(17) 0.348(3) 0.2917(11) 0.066(5) Uani 0.73(4) 1 d D U P C 2
C56 C 0.8382(16) 0.378(3) 0.3266(11) 0.061(5) Uani 0.73(4) 1 d D U P C 2
H56 H 0.877749 0.402323 0.323067 0.073 Uiso 0.73(4) 1 calc R U P C 2
C57 C 0.8231(16) 0.373(3) 0.3681(10) 0.058(4) Uani 0.73(4) 1 d D U P C 2
H57 H 0.851044 0.399740 0.391176 0.070 Uiso 0.73(4) 1 calc R U P C 2
C58 C 0.814(2) 0.355(4) 0.2507(11) 0.085(9) Uani 0.73(4) 1 d D U P C 2
H58A H 0.855902 0.382896 0.254703 0.127 Uiso 0.73(4) 1 calc R U P C 2
H58B H 0.815696 0.294063 0.238801 0.127 Uiso 0.73(4) 1 calc R U P C 2
H58C H 0.783339 0.391840 0.231564 0.127 Uiso 0.73(4) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo6 Mo5 2.558(3) . ?
Mo6 O21 1.977(16) . ?
Mo6 O22 1.964(16) . ?
Mo6 O25 2.104(16) . ?
Mo6 O8 2.252(16) 3_656 ?
Mo6 O24 1.668(18) . ?
Mo6 N7 2.248(16) . ?
Mo6 N6 2.243(19) . ?
Mo5 O21 1.951(16) . ?
Mo5 O22 1.948(16) . ?
Mo5 O18 2.060(17) . ?
Mo5 O7 2.291(16) 3_656 ?
Mo5 O23 1.707(16) . ?
Mo5 N5 2.23(2) . ?
Mo2 Mo1 2.552(4) . ?
Mo2 O2 1.983(16) . ?
Mo2 O20 2.308(17) 3_656 ?
Mo2 O5 2.064(18) . ?
Mo2 O1 1.951(19) . ?
Mo2 N2 2.21(2) . ?
Mo2 O4 1.732(18) . ?
Mo1 O29 2.103(17) . ?
Mo1 O2 1.997(18) . ?
Mo1 O19 2.278(17) 3_656 ?
Mo1 O1 1.942(17) . ?
Mo1 N1 2.22(2) . ?
Mo1 O3 1.717(19) . ?
Mo3 Mo4 2.550(3) . ?
Mo3 O27 2.247(16) 3_656 ?
Mo3 O10 2.113(17) . ?
Mo3 O12 1.939(19) . ?
Mo3 O11 1.935(17) . ?
Mo3 O13 1.629(19) . ?
Mo3 N3 2.24(2) . ?
Mo4 O28 2.308(17) 3_656 ?
Mo4 O15 2.068(17) . ?
Mo4 O12 1.946(17) . ?
Mo4 O11 1.954(18) . ?
Mo4 O14 1.664(19) . ?
Mo4 N4 2.235(19) . ?
Mo4 N0 2.24(2) . ?
O27 C80 1.30(3) . ?
O29 C81 1.26(3) . ?
O19 C46 1.29(3) . ?
O10 C21 1.23(3) . ?
O20 C46 1.24(3) . ?
O5 C13 1.31(3) . ?
O28 C80 1.20(3) . ?
O18 C47 1.27(3) . ?
O15 C39 1.26(3) . ?
O25 C73 1.28(3) . ?
O7 C20 1.24(3) . ?
O8 C20 1.30(3) . ?
O9 C21 1.27(3) . ?
N1 C5 1.26(3) . ?
N1 C1 1.36(3) . ?
N5 C52 1.32(3) . ?
N5 C48 1.32(4) . ?
N5 C53 1.32(3) . ?
N5 C57 1.31(3) . ?
N2 C7 1.32(3) . ?
N2 C11 1.32(3) . ?
N7 C71 1.3900 . ?
N7 C67 1.3900 . ?
C71 H71 0.9500 . ?
C71 C70 1.3900 . ?
C70 H70 0.9500 . ?
C70 C69 1.3900 . ?
C69 C68 1.3900 . ?
C69 C66 1.63(4) . ?
C68 H68 0.9500 . ?
C68 C67 1.3900 . ?
C67 H67 0.9500 . ?
N3 C26 1.33(4) . ?
N3 C22 1.38(4) . ?
O17 C47 1.22(3) . ?
C21 C16 1.485(18) . ?
C43 H43 0.9500 . ?
C43 C42 1.46(3) . ?
C43 C44 1.33(3) . ?
C78 C77 1.35(3) . ?
C78 C79 1.35(3) . ?
C78 C81 1.54(3) . ?
C45 H45 0.9500 . ?
C45 C44 1.36(3) . ?
C45 C40 1.38(3) . ?
C77 H77 0.9500 . ?
C77 C76 1.40(3) . ?
O16 C39 1.23(3) . ?
O6 C13 1.20(3) . ?
C74 C79 1.38(3) . ?
C74 C75 1.35(3) . ?
C74 C73 1.56(4) . ?
N4 C38 1.376(18) . ?
N4 C28 1.389(18) . ?
C13 C14 1.49(4) . ?
C42 C46 1.51(3) . ?
C42 C41 1.31(3) . ?
C76 C80 1.50(3) . ?
C76 C75 1.43(3) . ?
O30 C81 1.19(3) . ?
C79 H79 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.39(5) . ?
C49 C48 1.35(4) . ?
C44 C47 1.51(3) . ?
C40 C39 1.48(3) . ?
C40 C41 1.44(3) . ?
C16 C15 1.51(4) . ?
C16 C17 1.42(3) . ?
C18 C17 1.41(3) . ?
C18 C19 1.36(3) . ?
C18 C20 1.49(3) . ?
C52 H52 0.9500 . ?
C52 C51 1.45(4) . ?
C14 C15 1.41(3) . ?
C14 C19 1.35(3) . ?
C41 H41 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.35(4) . ?
C8 C9 1.27(4) . ?
C15 H15 0.9500 . ?
C50 C51 1.40(5) . ?
C50 C59 1.48(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.39(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.39(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.40(4) . ?
C10 C9 1.33(4) . ?
C75 H75 0.9500 . ?
C17 H17 0.9500 . ?
C73 O26 1.21(3) . ?
C19 H19 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.35(4) . ?
C7 H7 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.388(18) . ?
C3 C4 1.45(4) . ?
C3 C6 1.46(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C9 1.59(4) . ?
N9 H9A 0.9100 . ?
N9 H9B 0.9100 . ?
N9 C85 1.38(4) . ?
N9 C84 1.49(5) . ?
C48 H48 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.42(5) . ?
C11 H11 0.9500 . ?
N8 H8A 0.9100 . ?
N8 H8B 0.9100 . ?
N8 C83 1.444(19) . ?
N8 C82 1.421(19) . ?
C4 H4 0.9500 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C4S N3S 1.31(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C24 C25 1.36(5) . ?
C24 C27 1.49(4) . ?
C24 C23 1.22(5) . ?
C25 H25 0.9500 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C30 1.385(18) . ?
O1S C2S 1.26(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.40(5) . ?
C51 H51 0.9500 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C86 N10 1.48(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(18) . ?
C30 C33 1.57(4) . ?
C30 C29 1.396(18) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C23 H23 0.9500 . ?
N3S C2S 1.22(7) . ?
N3S C5S 1.48(8) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C29 H29 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
N10 H10A 0.9100 . ?
N10 H10B 0.9100 . ?
N10 C87 1.63(14) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C2S H2S 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C36 1.3900 . ?
C31 C32 1.3900 . ?
C36 C35 1.3900 . ?
C36 C60 1.58(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 N0 1.3900 . ?
N0 C32 1.3900 . ?
C32 H32 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
N6 C61 1.384(19) . ?
N6 C65 1.382(19) . ?
C63 C72 1.62(4) . ?
C63 C64 1.392(19) . ?
C63 C62 1.389(19) . ?
C61 H61 0.9500 . ?
C61 C62 1.391(19) . ?
C65 H65 0.9500 . ?
C65 C64 1.388(19) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C64 H64 0.9500 . ?
C62 H62 0.9500 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C53 H53 0.9500 . ?
C53 C54 1.35(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.39(5) . ?
C55 C56 1.40(4) . ?
C55 C58 1.48(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.45(4) . ?
C57 H57 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 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
O21 Mo6 Mo5 48.9(5) . . ?
O21 Mo6 O25 90.2(6) . . ?
O21 Mo6 O8 81.4(6) . 3_656 ?
O21 Mo6 N7 154.4(12) . . ?
O21 Mo6 N6 159.0(11) . . ?
O22 Mo6 Mo5 48.9(5) . . ?
O22 Mo6 O21 96.5(7) . . ?
O22 Mo6 O25 155.2(7) . . ?
O22 Mo6 O8 82.4(7) . 3_656 ?
O22 Mo6 N7 83.4(9) . . ?
O22 Mo6 N6 83.5(10) . . ?
O25 Mo6 Mo5 137.7(5) . . ?
O25 Mo6 O8 75.0(6) . 3_656 ?
O25 Mo6 N7 80.4(9) . . ?
O25 Mo6 N6 81.8(9) . . ?
O8 Mo6 Mo5 86.9(4) 3_656 . ?
O24 Mo6 Mo5 105.3(6) . . ?
O24 Mo6 O21 108.4(7) . . ?
O24 Mo6 O22 103.4(8) . . ?
O24 Mo6 O25 96.9(7) . . ?
O24 Mo6 O8 167.6(7) . 3_656 ?
O24 Mo6 N7 96.4(12) . . ?
O24 Mo6 N6 91.9(12) . . ?
N7 Mo6 Mo5 130.7(8) . . ?
N7 Mo6 O8 73.2(12) . 3_656 ?
N6 Mo6 Mo5 131.7(9) . . ?
N6 Mo6 O8 77.7(11) . 3_656 ?
O21 Mo5 Mo6 49.8(5) . . ?
O21 Mo5 O18 90.1(7) . . ?
O21 Mo5 O7 82.0(6) . 3_656 ?
O21 Mo5 N5 162.9(7) . . ?
O22 Mo5 Mo6 49.4(5) . . ?
O22 Mo5 O21 97.9(7) . . ?
O22 Mo5 O18 150.8(7) . . ?
O22 Mo5 O7 80.1(6) . 3_656 ?
O22 Mo5 N5 83.5(7) . . ?
O18 Mo5 Mo6 137.4(5) . . ?
O18 Mo5 O7 73.4(6) . 3_656 ?
O18 Mo5 N5 80.9(7) . . ?
O7 Mo5 Mo6 85.6(4) 3_656 . ?
O23 Mo5 Mo6 104.2(6) . . ?
O23 Mo5 O21 104.6(7) . . ?
O23 Mo5 O22 105.7(8) . . ?
O23 Mo5 O18 99.2(7) . . ?
O23 Mo5 O7 170.2(7) . 3_656 ?
O23 Mo5 N5 91.2(8) . . ?
N5 Mo5 Mo6 132.8(5) . . ?
N5 Mo5 O7 81.4(7) . 3_656 ?
O2 Mo2 Mo1 50.4(5) . . ?
O2 Mo2 O20 83.5(6) . 3_656 ?
O2 Mo2 O5 87.0(7) . . ?
O2 Mo2 N2 162.4(8) . . ?
O20 Mo2 Mo1 86.1(4) 3_656 . ?
O5 Mo2 Mo1 135.6(4) . . ?
O5 Mo2 O20 76.0(6) . 3_656 ?
O5 Mo2 N2 84.2(8) . . ?
O1 Mo2 Mo1 48.9(5) . . ?
O1 Mo2 O2 98.2(7) . . ?
O1 Mo2 O20 80.5(7) . 3_656 ?
O1 Mo2 O5 155.2(8) . . ?
O1 Mo2 N2 83.9(8) . . ?
N2 Mo2 Mo1 132.4(6) . . ?
N2 Mo2 O20 79.6(7) . 3_656 ?
O4 Mo2 Mo1 103.5(6) . . ?
O4 Mo2 O2 103.5(8) . . ?
O4 Mo2 O20 170.2(8) . 3_656 ?
O4 Mo2 O5 97.4(8) . . ?
O4 Mo2 O1 104.8(8) . . ?
O4 Mo2 N2 92.7(8) . . ?
O29 Mo1 Mo2 136.3(5) . . ?
O29 Mo1 O19 76.0(6) . 3_656 ?
O29 Mo1 N1 81.4(7) . . ?
O2 Mo1 Mo2 49.9(5) . . ?
O2 Mo1 O29 88.1(7) . . ?
O2 Mo1 O19 82.8(6) . 3_656 ?
O2 Mo1 N1 160.8(8) . . ?
O19 Mo1 Mo2 86.0(4) 3_656 . ?
O1 Mo1 Mo2 49.2(6) . . ?
O1 Mo1 O29 155.2(8) . . ?
O1 Mo1 O2 98.0(7) . . ?
O1 Mo1 O19 80.9(7) . 3_656 ?
O1 Mo1 N1 85.5(8) . . ?
N1 Mo1 Mo2 134.1(6) . . ?
N1 Mo1 O19 79.1(7) . 3_656 ?
O3 Mo1 Mo2 105.8(6) . . ?
O3 Mo1 O29 95.9(8) . . ?
O3 Mo1 O2 105.9(8) . . ?
O3 Mo1 O19 168.1(8) . 3_656 ?
O3 Mo1 O1 105.4(8) . . ?
O3 Mo1 N1 91.2(9) . . ?
O27 Mo3 Mo4 87.8(4) 3_656 . ?
O10 Mo3 Mo4 135.6(5) . . ?
O10 Mo3 O27 75.8(6) . 3_656 ?
O10 Mo3 N3 85.8(7) . . ?
O12 Mo3 Mo4 49.1(5) . . ?
O12 Mo3 O27 82.6(7) . 3_656 ?
O12 Mo3 O10 157.2(7) . . ?
O12 Mo3 N3 83.5(8) . . ?
O11 Mo3 Mo4 49.4(5) . . ?
O11 Mo3 O27 82.9(7) . 3_656 ?
O11 Mo3 O10 87.4(7) . . ?
O11 Mo3 O12 97.3(7) . . ?
O11 Mo3 N3 163.3(8) . . ?
O13 Mo3 Mo4 103.7(6) . . ?
O13 Mo3 O27 168.5(7) . 3_656 ?
O13 Mo3 O10 96.4(8) . . ?
O13 Mo3 O12 103.7(9) . . ?
O13 Mo3 O11 105.5(9) . . ?
O13 Mo3 N3 90.4(9) . . ?
N3 Mo3 Mo4 132.3(6) . . ?
N3 Mo3 O27 80.7(7) . 3_656 ?
O28 Mo4 Mo3 84.5(4) 3_656 . ?
O15 Mo4 Mo3 135.2(5) . . ?
O15 Mo4 O28 77.5(6) . 3_656 ?
O15 Mo4 N4 84.2(8) . . ?
O15 Mo4 N0 85(2) . . ?
O12 Mo4 Mo3 48.9(5) . . ?
O12 Mo4 O28 80.4(7) . 3_656 ?
O12 Mo4 O15 156.6(8) . . ?
O12 Mo4 O11 96.4(7) . . ?
O12 Mo4 N4 85.6(8) . . ?
O12 Mo4 N0 82.9(17) . . ?
O11 Mo4 Mo3 48.7(5) . . ?
O11 Mo4 O28 80.9(7) . 3_656 ?
O11 Mo4 O15 87.8(7) . . ?
O11 Mo4 N4 163.5(10) . . ?
O11 Mo4 N0 158(3) . . ?
O14 Mo4 Mo3 100.8(6) . . ?
O14 Mo4 O28 174.5(7) . 3_656 ?
O14 Mo4 O15 99.3(8) . . ?
O14 Mo4 O12 102.1(8) . . ?
O14 Mo4 O11 103.5(9) . . ?
O14 Mo4 N4 92.0(11) . . ?
O14 Mo4 N0 98(3) . . ?
N4 Mo4 Mo3 134.2(7) . . ?
N4 Mo4 O28 83.3(10) . 3_656 ?
N0 Mo4 Mo3 130.8(15) . . ?
C80 O27 Mo3 118.5(14) . 3_656 ?
Mo5 O21 Mo6 81.3(6) . . ?
C81 O29 Mo1 126.1(17) . . ?
Mo2 O2 Mo1 79.7(6) . . ?
C46 O19 Mo1 121.8(15) . 3_656 ?
C21 O10 Mo3 122.7(15) . . ?
Mo5 O22 Mo6 81.7(6) . . ?
C46 O20 Mo2 121.1(16) . 3_656 ?
C13 O5 Mo2 125.8(17) . . ?
C80 O28 Mo4 121.1(15) . 3_656 ?
C47 O18 Mo5 133.1(16) . . ?
C39 O15 Mo4 129.9(18) . . ?
C73 O25 Mo6 120.2(16) . . ?
Mo3 O12 Mo4 82.0(7) . . ?
C20 O7 Mo5 121.0(16) . 3_656 ?
C20 O8 Mo6 120.4(14) . 3_656 ?
Mo3 O11 Mo4 81.9(7) . . ?
Mo1 O1 Mo2 81.9(7) . . ?
C5 N1 Mo1 127(2) . . ?
C5 N1 C1 115(3) . . ?
C1 N1 Mo1 118.4(19) . . ?
C52 N5 Mo5 108(3) . . ?
C52 N5 C48 115(4) . . ?
C48 N5 Mo5 135(3) . . ?
C53 N5 Mo5 125(2) . . ?
C57 N5 Mo5 118(2) . . ?
C57 N5 C53 117(3) . . ?
C7 N2 Mo2 121(2) . . ?
C11 N2 Mo2 126.5(19) . . ?
C11 N2 C7 111(2) . . ?
C71 N7 Mo6 121.1(14) . . ?
C71 N7 C67 120.0 . . ?
C67 N7 Mo6 118.9(14) . . ?
N7 C71 H71 120.0 . . ?
N7 C71 C70 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C70 H70 120.0 . . ?
C71 C70 C69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C69 C66 115(3) . . ?
C68 C69 C70 120.0 . . ?
C68 C69 C66 124(3) . . ?
C69 C68 H68 120.0 . . ?
C67 C68 C69 120.0 . . ?
C67 C68 H68 120.0 . . ?
N7 C67 H67 120.0 . . ?
C68 C67 N7 120.0 . . ?
C68 C67 H67 120.0 . . ?
C26 N3 Mo3 124(2) . . ?
C26 N3 C22 115(3) . . ?
C22 N3 Mo3 119(2) . . ?
O10 C21 O9 126(2) . . ?
O10 C21 C16 115(2) . . ?
O9 C21 C16 119(2) . . ?
C42 C43 H43 118.6 . . ?
C44 C43 H43 118.6 . . ?
C44 C43 C42 123(2) . . ?
C77 C78 C81 121(2) . . ?
C79 C78 C77 120(2) . . ?
C79 C78 C81 119(2) . . ?
C44 C45 H45 119.6 . . ?
C44 C45 C40 121(2) . . ?
C40 C45 H45 119.6 . . ?
C78 C77 H77 118.9 . . ?
C78 C77 C76 122(2) . . ?
C76 C77 H77 118.9 . . ?
C79 C74 C73 119(2) . . ?
C75 C74 C79 119(2) . . ?
C75 C74 C73 122(2) . . ?
C38 N4 Mo4 121.0(16) . . ?
C38 N4 C28 121.3(18) . . ?
C28 N4 Mo4 116.6(16) . . ?
O5 C13 C14 112(2) . . ?
O6 C13 O5 127(3) . . ?
O6 C13 C14 121(3) . . ?
C43 C42 C46 121(2) . . ?
C41 C42 C43 115(2) . . ?
C41 C42 C46 123(2) . . ?
C77 C76 C80 121(2) . . ?
C77 C76 C75 116(2) . . ?
C75 C76 C80 123(2) . . ?
C78 C79 C74 121(2) . . ?
C78 C79 H79 119.4 . . ?
C74 C79 H79 119.4 . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C48 C49 C50 121(4) . . ?
O19 C46 C42 115(2) . . ?
O20 C46 O19 124(2) . . ?
O20 C46 C42 121(2) . . ?
C43 C44 C45 120(2) . . ?
C43 C44 C47 119(2) . . ?
C45 C44 C47 120(2) . . ?
C45 C40 C39 121(2) . . ?
C45 C40 C41 118(2) . . ?
C41 C40 C39 121(2) . . ?
O27 C80 C76 114(2) . . ?
O28 C80 O27 127(2) . . ?
O28 C80 C76 119(2) . . ?
C15 C16 C21 120(2) . . ?
C17 C16 C21 122(2) . . ?
C17 C16 C15 117(2) . . ?
C17 C18 C20 117(2) . . ?
C19 C18 C17 121(2) . . ?
C19 C18 C20 122(2) . . ?
N5 C52 H52 118.8 . . ?
N5 C52 C51 122(4) . . ?
C51 C52 H52 118.8 . . ?
O15 C39 C40 120(3) . . ?
O16 C39 O15 121(2) . . ?
O16 C39 C40 119(3) . . ?
C15 C14 C13 116(2) . . ?
C19 C14 C13 125(2) . . ?
C19 C14 C15 120(3) . . ?
C42 C41 C40 123(3) . . ?
C42 C41 H41 118.3 . . ?
C40 C41 H41 118.3 . . ?
C7 C8 H8 122.4 . . ?
C9 C8 H8 122.4 . . ?
C9 C8 C7 115(3) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 C16 119(2) . . ?
C14 C15 H15 120.6 . . ?
C49 C50 C51 114(3) . . ?
C49 C50 C59 129(4) . . ?
C51 C50 C59 117(4) . . ?
N1 C5 H5 115.8 . . ?
N1 C5 C4 128(3) . . ?
C4 C5 H5 115.8 . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122(3) . . ?
C2 C1 H1 119.0 . . ?
C11 C10 H10 123.4 . . ?
C9 C10 H10 123.4 . . ?
C9 C10 C11 113(3) . . ?
C74 C75 C76 122(2) . . ?
C74 C75 H75 119.1 . . ?
C76 C75 H75 119.1 . . ?
C16 C17 C18 119(2) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
O25 C73 C74 112(2) . . ?
O26 C73 O25 130(2) . . ?
O26 C73 C74 117(2) . . ?
C18 C19 H19 118.1 . . ?
C14 C19 C18 124(2) . . ?
C14 C19 H19 118.1 . . ?
O18 C47 C44 118(2) . . ?
O17 C47 O18 124(2) . . ?
O17 C47 C44 117(2) . . ?
C1 C2 H2 117.8 . . ?
C3 C2 C1 124(3) . . ?
C3 C2 H2 117.8 . . ?
N2 C7 C8 128(3) . . ?
N2 C7 H7 116.0 . . ?
C8 C7 H7 116.0 . . ?
N4 C38 H38 121.0 . . ?
N4 C38 C37 118(2) . . ?
C37 C38 H38 121.0 . . ?
C2 C3 C4 112(3) . . ?
C2 C3 C6 128(3) . . ?
C4 C3 C6 119(3) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H9A N9 H9B 107.4 . . ?
C85 N9 H9A 108.2 . . ?
C85 N9 H9B 108.2 . . ?
C85 N9 C84 116(3) . . ?
C84 N9 H9A 108.2 . . ?
C84 N9 H9B 108.2 . . ?
N5 C48 C49 127(4) . . ?
N5 C48 H48 116.6 . . ?
C49 C48 H48 116.6 . . ?
O7 C20 O8 126(2) . . ?
O7 C20 C18 119(2) . . ?
O8 C20 C18 115(2) . . ?
N3 C26 H26 121.0 . . ?
N3 C26 C25 118(3) . . ?
C25 C26 H26 121.0 . . ?
N2 C11 C10 127(3) . . ?
N2 C11 H11 116.6 . . ?
C10 C11 H11 116.6 . . ?
H8A N8 H8B 107.7 . . ?
C83 N8 H8A 108.8 . . ?
C83 N8 H8B 108.8 . . ?
C82 N8 H8A 108.8 . . ?
C82 N8 H8B 108.8 . . ?
C82 N8 C83 114(2) . . ?
O29 C81 C78 113(2) . . ?
O30 C81 O29 128(3) . . ?
O30 C81 C78 119(2) . . ?
C5 C4 C3 119(3) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
N3S C4S H4SA 109.5 . . ?
N3S C4S H4SB 109.5 . . ?
N3S C4S H4SC 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C25 C24 C27 123(4) . . ?
C23 C24 C25 112(4) . . ?
C23 C24 C27 124(4) . . ?
C8 C9 C10 125(3) . . ?
C8 C9 C12 117(3) . . ?
C10 C9 C12 118(3) . . ?
C26 C25 H25 117.8 . . ?
C24 C25 C26 124(4) . . ?
C24 C25 H25 117.8 . . ?
N8 C83 H83A 109.5 . . ?
N8 C83 H83B 109.5 . . ?
N8 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C38 C37 H37 119.1 . . ?
C30 C37 C38 122(2) . . ?
C30 C37 H37 119.1 . . ?
N3 C22 H22 120.3 . . ?
N3 C22 C23 119(4) . . ?
C23 C22 H22 120.3 . . ?
C52 C51 H51 119.8 . . ?
C50 C51 C52 120(3) . . ?
C50 C51 H51 119.8 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N10 C86 H86A 109.5 . . ?
N10 C86 H86B 109.5 . . ?
N10 C86 H86C 109.5 . . ?
N4 C28 H28 120.0 . . ?
N4 C28 C29 120(2) . . ?
C29 C28 H28 120.0 . . ?
C37 C30 C33 120(3) . . ?
C37 C30 C29 119.6(19) . . ?
C29 C30 C33 119(2) . . ?
N9 C85 H85A 109.5 . . ?
N9 C85 H85B 109.5 . . ?
N9 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N9 C84 H84A 109.5 . . ?
N9 C84 H84B 109.5 . . ?
N9 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C23 C22 128(4) . . ?
C24 C23 H23 115.9 . . ?
C22 C23 H23 115.9 . . ?
C4S N3S C5S 126(6) . . ?
C2S N3S C4S 112(6) . . ?
C2S N3S C5S 122(6) . . ?
C69 C66 H66A 109.5 . . ?
C69 C66 H66B 109.5 . . ?
C69 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C28 C29 C30 119(2) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
C50 C59 H59A 109.5 . . ?
C50 C59 H59B 109.5 . . ?
C50 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C86 N10 H10A 107.3 . . ?
C86 N10 H10B 107.3 . . ?
C86 N10 C87 120(7) . . ?
H10A N10 H10B 106.9 . . ?
C87 N10 H10A 107.3 . . ?
C87 N10 H10B 107.3 . . ?
N10 C87 H87A 109.5 . . ?
N10 C87 H87B 109.5 . . ?
N10 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
O1S C2S H2S 121.5 . . ?
N3S C2S O1S 117(7) . . ?
N3S C2S H2S 121.5 . . ?
N8 C82 H82A 109.5 . . ?
N8 C82 H82B 109.5 . . ?
N8 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C36 C31 H31 120.0 . . ?
C36 C31 C32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C36 C60 118(3) . . ?
C35 C36 C31 120.0 . . ?
C35 C36 C60 120(3) . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C34 H34 120.0 . . ?
N0 C34 C35 120.0 . . ?
N0 C34 H34 120.0 . . ?
C34 N0 Mo4 118(2) . . ?
C34 N0 C32 120.0 . . ?
C32 N0 Mo4 122(2) . . ?
C31 C32 H32 120.0 . . ?
N0 C32 C31 120.0 . . ?
N0 C32 H32 120.0 . . ?
C36 C60 H60A 109.5 . . ?
C36 C60 H60B 109.5 . . ?
C36 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 N6 Mo6 117.2(19) . . ?
C65 N6 Mo6 121.1(19) . . ?
C65 N6 C61 121(2) . . ?
C64 C63 C72 116(3) . . ?
C62 C63 C72 123(3) . . ?
C62 C63 C64 122(2) . . ?
N6 C61 H61 120.2 . . ?
N6 C61 C62 120(2) . . ?
C62 C61 H61 120.2 . . ?
N6 C65 H65 119.8 . . ?
N6 C65 C64 120(2) . . ?
C64 C65 H65 119.8 . . ?
C63 C72 H72A 109.5 . . ?
C63 C72 H72B 109.5 . . ?
C63 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C63 C64 H64 120.9 . . ?
C65 C64 C63 118(2) . . ?
C65 C64 H64 120.9 . . ?
C63 C62 C61 119(2) . . ?
C63 C62 H62 120.6 . . ?
C61 C62 H62 120.6 . . ?
N3S C5S H5SA 109.5 . . ?
N3S C5S H5SB 109.5 . . ?
N3S C5S H5SC 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
N5 C53 H53 117.1 . . ?
N5 C53 C54 126(3) . . ?
C54 C53 H53 117.1 . . ?
C53 C54 H54 119.6 . . ?
C53 C54 C55 121(3) . . ?
C55 C54 H54 119.6 . . ?
C54 C55 C56 115(3) . . ?
C54 C55 C58 129(3) . . ?
C56 C55 C58 116(3) . . ?
C55 C56 H56 120.2 . . ?
C55 C56 C57 120(3) . . ?
C57 C56 H56 120.2 . . ?
N5 C57 C56 122(3) . . ?
N5 C57 H57 119.1 . . ?
C56 C57 H57 119.1 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo6 O25 C73 C74 164.5(16) . . . . ?
Mo6 O25 C73 O26 -31(4) . . . . ?
Mo6 O8 C20 O7 -8(3) 3_656 . . . ?
Mo6 O8 C20 C18 172.8(13) 3_656 . . . ?
Mo6 N7 C71 C70 -179(3) . . . . ?
Mo6 N7 C67 C68 179(3) . . . . ?
Mo6 N6 C61 C62 -171(3) . . . . ?
Mo6 N6 C65 C64 169(3) . . . . ?
Mo5 O18 C47 O17 8(4) . . . . ?
Mo5 O18 C47 C44 -173.1(14) . . . . ?
Mo5 O7 C20 O8 10(3) 3_656 . . . ?
Mo5 O7 C20 C18 -170.2(13) 3_656 . . . ?
Mo5 N5 C52 C51 -166(4) . . . . ?
Mo5 N5 C48 C49 162(4) . . . . ?
Mo5 N5 C53 C54 174(3) . . . . ?
Mo5 N5 C57 C56 -180(3) . . . . ?
Mo2 O20 C46 O19 -12(3) 3_656 . . . ?
Mo2 O20 C46 C42 164.4(15) 3_656 . . . ?
Mo2 O5 C13 O6 -10(4) . . . . ?
Mo2 O5 C13 C14 165.4(15) . . . . ?
Mo2 N2 C7 C8 172(2) . . . . ?
Mo2 N2 C11 C10 -167(3) . . . . ?
Mo1 O29 C81 C78 -176.5(14) . . . . ?
Mo1 O29 C81 O30 11(5) . . . . ?
Mo1 O19 C46 O20 11(3) 3_656 . . . ?
Mo1 O19 C46 C42 -165.5(14) 3_656 . . . ?
Mo1 N1 C5 C4 173(3) . . . . ?
Mo1 N1 C1 C2 -177.6(19) . . . . ?
Mo3 O27 C80 O28 10(3) 3_656 . . . ?
Mo3 O27 C80 C76 -165.3(14) 3_656 . . . ?
Mo3 O10 C21 O9 25(4) . . . . ?
Mo3 O10 C21 C16 -164.6(16) . . . . ?
Mo3 N3 C26 C25 -159(3) . . . . ?
Mo3 N3 C22 C23 170(3) . . . . ?
Mo4 O28 C80 O27 -10(3) 3_656 . . . ?
Mo4 O28 C80 C76 164.6(14) 3_656 . . . ?
Mo4 O15 C39 O16 -9(4) . . . . ?
Mo4 O15 C39 C40 169.3(15) . . . . ?
Mo4 N4 C38 C37 -173(3) . . . . ?
Mo4 N4 C28 C29 178(3) . . . . ?
Mo4 N0 C32 C31 179(7) . . . . ?
O10 C21 C16 C15 -172(2) . . . . ?
O10 C21 C16 C17 15(4) . . . . ?
O5 C13 C14 C15 174(2) . . . . ?
O5 C13 C14 C19 -3(4) . . . . ?
O9 C21 C16 C15 -1(4) . . . . ?
O9 C21 C16 C17 -174(2) . . . . ?
N1 C5 C4 C3 3(5) . . . . ?
N1 C1 C2 C3 5(4) . . . . ?
N5 C52 C51 C50 0(6) . . . . ?
N5 C53 C54 C55 5(7) . . . . ?
N7 C71 C70 C69 0.0 . . . . ?
C71 N7 C67 C68 0.0 . . . . ?
C71 C70 C69 C68 0.0 . . . . ?
C71 C70 C69 C66 -168(5) . . . . ?
C70 C69 C68 C67 0.0 . . . . ?
C69 C68 C67 N7 0.0 . . . . ?
C67 N7 C71 C70 0.0 . . . . ?
N3 C26 C25 C24 -19(8) . . . . ?
N3 C22 C23 C24 -5(8) . . . . ?
C21 C16 C15 C14 -178(2) . . . . ?
C21 C16 C17 C18 -179(2) . . . . ?
C43 C42 C46 O19 175(2) . . . . ?
C43 C42 C46 O20 -2(3) . . . . ?
C43 C42 C41 C40 -3(3) . . . . ?
C43 C44 C47 O18 2(3) . . . . ?
C43 C44 C47 O17 -178(2) . . . . ?
C78 C77 C76 C80 -176(2) . . . . ?
C78 C77 C76 C75 1(3) . . . . ?
C45 C44 C47 O18 180(2) . . . . ?
C45 C44 C47 O17 -1(4) . . . . ?
C45 C40 C39 O15 -176(2) . . . . ?
C45 C40 C39 O16 3(4) . . . . ?
C45 C40 C41 C42 -1(3) . . . . ?
C77 C78 C79 C74 5(4) . . . . ?
C77 C78 C81 O29 10(4) . . . . ?
C77 C78 C81 O30 -177(3) . . . . ?
C77 C76 C80 O27 175(2) . . . . ?
C77 C76 C80 O28 -1(3) . . . . ?
C77 C76 C75 C74 1(4) . . . . ?
O6 C13 C14 C15 -9(4) . . . . ?
O6 C13 C14 C19 173(3) . . . . ?
N4 C38 C37 C30 -2(7) . . . . ?
N4 C28 C29 C30 -7(7) . . . . ?
C13 C14 C15 C16 -177(2) . . . . ?
C13 C14 C19 C18 178(2) . . . . ?
C42 C43 C44 C45 -2(4) . . . . ?
C42 C43 C44 C47 176(2) . . . . ?
C79 C78 C77 C76 -4(4) . . . . ?
C79 C78 C81 O29 -175(2) . . . . ?
C79 C78 C81 O30 -2(4) . . . . ?
C79 C74 C75 C76 0(4) . . . . ?
C79 C74 C73 O25 177(2) . . . . ?
C79 C74 C73 O26 11(4) . . . . ?
C49 C50 C51 C52 -1(4) . . . . ?
C46 C42 C41 C40 176(2) . . . . ?
C44 C43 C42 C46 -175(2) . . . . ?
C44 C43 C42 C41 4(4) . . . . ?
C44 C45 C40 C39 177(2) . . . . ?
C44 C45 C40 C41 3(3) . . . . ?
C40 C45 C44 C43 -2(4) . . . . ?
C40 C45 C44 C47 -179(2) . . . . ?
C80 C76 C75 C74 178(2) . . . . ?
C52 N5 C48 C49 1(9) . . . . ?
C39 C40 C41 C42 -175(2) . . . . ?
C41 C42 C46 O19 -4(3) . . . . ?
C41 C42 C46 O20 179(2) . . . . ?
C41 C40 C39 O15 -2(3) . . . . ?
C41 C40 C39 O16 177(2) . . . . ?
C15 C16 C17 C18 7(3) . . . . ?
C15 C14 C19 C18 1(4) . . . . ?
C50 C49 C48 N5 -1(9) . . . . ?
C5 N1 C1 C2 -1(4) . . . . ?
C1 N1 C5 C4 -3(5) . . . . ?
C1 C2 C3 C4 -5(4) . . . . ?
C1 C2 C3 C6 -179(3) . . . . ?
C75 C74 C79 C78 -3(4) . . . . ?
C75 C74 C73 O25 -11(4) . . . . ?
C75 C74 C73 O26 -177(3) . . . . ?
C75 C76 C80 O27 -2(3) . . . . ?
C75 C76 C80 O28 -178(2) . . . . ?
C17 C16 C15 C14 -4(3) . . . . ?
C17 C18 C19 C14 2(4) . . . . ?
C17 C18 C20 O7 173.9(19) . . . . ?
C17 C18 C20 O8 -7(3) . . . . ?
C73 C74 C79 C78 169(2) . . . . ?
C73 C74 C75 C76 -172(2) . . . . ?
C19 C18 C17 C16 -6(3) . . . . ?
C19 C18 C20 O7 0(3) . . . . ?
C19 C18 C20 O8 179(2) . . . . ?
C19 C14 C15 C16 0(4) . . . . ?
C2 C3 C4 C5 1(4) . . . . ?
C7 N2 C11 C10 0(5) . . . . ?
C7 C8 C9 C10 10(5) . . . . ?
C7 C8 C9 C12 -174(3) . . . . ?
C38 N4 C28 C29 10(7) . . . . ?
C38 C37 C30 C33 172(4) . . . . ?
C38 C37 C30 C29 4(8) . . . . ?
C48 N5 C52 C51 0(8) . . . . ?
C48 C49 C50 C51 1(6) . . . . ?
C48 C49 C50 C59 -179(4) . . . . ?
C20 C18 C17 C16 179.6(19) . . . . ?
C20 C18 C19 C14 176(2) . . . . ?
C26 N3 C22 C23 3(6) . . . . ?
C11 N2 C7 C8 4(4) . . . . ?
C11 C10 C9 C8 -6(5) . . . . ?
C11 C10 C9 C12 177(3) . . . . ?
C81 C78 C77 C76 171(2) . . . . ?
C81 C78 C79 C74 -170(2) . . . . ?
C4S N3S C2S O1S -174(7) . . . . ?
C6 C3 C4 C5 176(3) . . . . ?
C9 C8 C7 N2 -8(5) . . . . ?
C9 C10 C11 N2 1(5) . . . . ?
C25 C24 C23 C22 -4(8) . . . . ?
C37 C30 C29 C28 0(7) . . . . ?
C22 N3 C26 C25 8(6) . . . . ?
C28 N4 C38 C37 -5(6) . . . . ?
C27 C24 C25 C26 -170(4) . . . . ?
C27 C24 C23 C22 -178(4) . . . . ?
C23 C24 C25 C26 16(8) . . . . ?
C66 C69 C68 C67 167(6) . . . . ?
C33 C30 C29 C28 -168(4) . . . . ?
C59 C50 C51 C52 180(3) . . . . ?
C31 C36 C35 C34 0.0 . . . . ?
C36 C31 C32 N0 0.0 . . . . ?
C36 C35 C34 N0 0.0 . . . . ?
C35 C34 N0 Mo4 -179(7) . . . . ?
C35 C34 N0 C32 0.0 . . . . ?
C34 N0 C32 C31 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C32 C31 C36 C60 163(11) . . . . ?
C60 C36 C35 C34 -163(11) . . . . ?
N6 C61 C62 C63 2(3) . . . . ?
N6 C65 C64 C63 2(4) . . . . ?
C61 N6 C65 C64 -2(3) . . . . ?
C65 N6 C61 C62 0(2) . . . . ?
C72 C63 C64 C65 180(2) . . . . ?
C72 C63 C62 C61 178.5(18) . . . . ?
C64 C63 C62 C61 -2(3) . . . . ?
C62 C63 C64 C65 0(3) . . . . ?
C5S N3S C2S O1S -1(14) . . . . ?
C53 N5 C57 C56 -7(6) . . . . ?
C53 C54 C55 C56 -4(6) . . . . ?
C53 C54 C55 C58 173(4) . . . . ?
C54 C55 C56 C57 -1(5) . . . . ?
C55 C56 C57 N5 7(6) . . . . ?
C57 N5 C53 C54 1(6) . . . . ?
C58 C55 C56 C57 -179(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 638 electrons were 
found in a volume of 2456Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
4[C3H7NO], 4[C3H7NO] per Formula Unit 
which account for 640 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.469 0.250 693.8 163.1 '4 DMF'
2 0.000 -0.965 0.750 693.8 163.7 '4 DMF'
3 0.500 -0.208 0.500 533.8 156.3 '4 DMF'
4 0.500 0.181 1.000 533.8 156.3 '4 DMF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.268
_oxdiff_exptl_absorpt_empirical_full_min 0.846
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.749(4)
2 0.251(4)

_vrf_PLAT084_MUV27-py-CH3        
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.36 Report
RESPONSE: 
High R1 and wR2 are consequence of the twinning and the poor resolution 
of the data
;
_vrf_PLAT342_MUV27-py-CH3        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03881 Ang.  
RESPONSE: 
Poor data resolution and disordered moieties lead into the low C-C
bond precision  
;
_vrf_PLAT910_MUV27-py-CH3        
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         24 Note  
RESPONSE: 
Reflexions missing were masked by the beamstop and removed from the data
;
# start Validation Reply Form
_vrf_THETM01_MUV27-py-CH3        
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: 
despite the usage of a highly intense microfocused X-ray source, crystals 
only diffracted to 1A, so the data was trimmed accordingly. 
;
####################################################################### 
# 
# 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_muv27-bpy-c2
_database_code_depnum_ccdc_archive 'CCDC 2258030'
loop_
_audit_author_name
_audit_author_address
'Inigo J. Vitorica Yrezabal'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2023-04-21 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2022-11-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C126 H90 Mo12 N12 O60, 6(C2 H8 N), 6.636(C3 H7 N O), 1.364(C3 H4 N O)'
_chemical_formula_sum            'C162 H189.79 Mo12 N26 O68'
_chemical_formula_weight         4740.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O Mo'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.5261(7)
_cell_length_b                   18.4437(10)
_cell_length_c                   20.6426(9)
_cell_angle_alpha                78.085(4)
_cell_angle_beta                 69.613(4)
_cell_angle_gamma                81.101(4)
_cell_volume                     5051.7(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5540
_cell_measurement_temperature    119.9(2)
_cell_measurement_theta_max      24.1290
_cell_measurement_theta_min      3.0320
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.961
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_av_unetI/netI     0.1917
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36477
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.830
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.9(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  54.00   1.00   20.00    --  -14.73  57.00  90.00   72
  2  ω     -9.00  31.00   1.00   20.00    --   15.83  77.00  90.00   40
  3  ω    -12.00  41.00   1.00   20.00    --   15.83  77.00 -30.00   53
  4  ω      5.00  88.00   1.00   20.00    --   15.83  38.00  30.00   83
  5  ω    -42.00  -7.00   1.00   20.00    --   15.83 -77.00 120.00   35
  6  ω      1.00  44.00   1.00   20.00    --   15.83 -77.00 120.00   43
  7  ω      1.00  84.00   1.00   20.00    --   15.83  57.00-120.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0483957000
_diffrn_orient_matrix_UB_12      0.0148553000
_diffrn_orient_matrix_UB_13      0.0008894000
_diffrn_orient_matrix_UB_21      0.0187040000
_diffrn_orient_matrix_UB_22      0.0335923000
_diffrn_orient_matrix_UB_23      -0.0208136000
_diffrn_orient_matrix_UB_31      0.0066272000
_diffrn_orient_matrix_UB_32      -0.0144362000
_diffrn_orient_matrix_UB_33      -0.0307773000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9635
_reflns_number_total             17806
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.456
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1192
_refine_ls_number_reflns         17806
_refine_ls_number_restraints     223
_refine_ls_R_factor_all          0.1460
_refine_ls_R_factor_gt           0.0735
_refine_ls_restrained_S_all      0.986
_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)+(0.0436P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1663
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N7-C67 = N7-C66
 1.45 with sigma of 0.02
 C67-C66
 2.4 with sigma of 0.02
 N8S-C10S \\sim N8T-C10T
 with sigma of 0.02
 C9S-C7S \\sim C9T-C7T
 with sigma of 0.04
 N8S-C9S \\sim N8T-C9T
 with sigma of 0.02
 O6S-C7S \\sim O6T-C7T
 with sigma of 0.02
 N8S-O6S \\sim N8T-O6T
 with sigma of 0.04
 N8S-C7S \\sim N8T-C7T
 with sigma of 0.02
 C10S-C9S \\sim C10T-C9T
 with sigma of 0.04
 C10S-C7S \\sim C10T-C7T
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O10 \\sim C20 \\sim O9: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004 within 2A
C66 \\sim N7 \\sim C67: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
O6T \\sim N8S \\sim C10S \\sim C9S \\sim C7S \\sim O6S \\sim C7T \\sim N8T
\\sim C10T \\sim C9T: within 2A with sigma of 0.02 and sigma for terminal atoms
of 0.04 within 2A
Uanis(O10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.1
4. Rigid body (RIGU) restrains
 C13, C14, C19, C18, C17, C16, C15, O6, O5, O10, O9, O7, O8, C21
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C10S, N8S, C9S, C7S, O6S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O11S, C12S, N13S, C14S, C15S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C61, C60, C59, C58, C57, C56, C55, C62, C63
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N8T, C10T, C9T, O6T, C7T
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N8S, C10S, C9S, O6S, C7S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(N8T)=Sof(C10T)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C9T)=Sof(H9TA)=Sof(H9TB)=
 Sof(H9TC)=Sof(C7T)=Sof(H7T)=Sof(O6T)=1-FVAR(1)
 Sof(N8S)=Sof(C10S)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C9S)=Sof(O6S)=Sof(C7S)=
 Sof(H7S)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 N9(H9A,H9B), N8(H8A,H8B), C27(H27A,H27B), C7(H7A,H7B), C39(H39A,H39B),
 C40(H40A,H40B), C6(H6A,H6B), C28(H28A,H28B), N7(H7C,H7D)
6.b Me refined with riding coordinates:
 C4S(H4SA,H4SB,H4SC), C5S(H5SA,H5SB,H5SC), C20S(H20A,H20B,H20C), C19S(H19A,
 H19B,H19C), C10S(H10D,H10E,H10F), C15S(H15A,H15B,H15C), C67(H67A,H67B,H67C),
 C14S(H14A,H14B,H14C), C66(H66A,H66B,H66C), C10T(H10A,H10B,H10C), C9T(H9TA,H9TB,
 H9TC)
6.c Aromatic/amide H refined with riding coordinates:
 C61(H61), C1(H1), C57(H57), C52(H52), C2(H2), C9(H9), C19(H19), C17(H17),
 C50(H50), C26(H26), C12(H12), C25(H25), C43(H43), C15(H15), C59(H59), C48(H48),
  C5(H5), C10(H10), C38(H38), C33(H33), C35(H35), C30(H30), C11(H11), C44(H44),
 C42(H42), C37(H37), C4(H4), C34(H34), C45(H45), C32(H32), C22(H22), C31(H31),
 C23(H23), C2S(H2S), C17S(H17S), C12S(H12S), C7S(H7S), C7T(H7T)
6.d Idealised Me refined as rotating group:
 C64(H64A,H64B,H64C), C69(H69A,H69B,H69C), C65(H65A,H65B,H65C), C68(H68A,H68B,
 H68C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo5 Mo -0.03580(6) 0.67977(5) 0.83802(4) 0.0210(2) Uani 1 1 d . . . . .
Mo3 Mo 0.42353(6) 0.18640(5) 0.47710(4) 0.0210(2) Uani 1 1 d . . . . .
Mo4 Mo 0.35745(6) 0.18688(5) 0.60875(4) 0.0218(2) Uani 1 1 d . . . . .
Mo1 Mo 0.23163(6) 0.80095(5) 0.16682(4) 0.0218(2) Uani 1 1 d . . . . .
Mo2 Mo 0.32163(6) 0.68963(5) 0.10746(4) 0.0209(2) Uani 1 1 d . . . . .
Mo6 Mo -0.04739(6) 0.79108(5) 0.74385(4) 0.0223(2) Uani 1 1 d . . . . .
O6 O 0.3451(4) 0.5753(3) 0.1414(3) 0.0205(14) Uani 1 1 d . . . . .
O2 O 0.2491(4) 0.7788(3) 0.0753(3) 0.0259(16) Uani 1 1 d . . . . .
O29 O 0.1476(4) 0.8172(3) 0.2685(3) 0.0220(15) Uani 1 1 d . . . . .
O14 O 0.3912(4) 0.1062(3) 0.5556(3) 0.0222(15) Uani 1 1 d . . . . .
O23 O -0.1233(4) 0.7703(3) 0.8428(3) 0.0226(15) Uani 1 1 d . . . . .
O20 O 0.0038(4) 0.5655(3) 0.8390(3) 0.0212(15) Uani 1 1 d . . . . .
O17 O -0.0904(4) 0.2532(3) 0.8101(3) 0.0213(15) Uani 1 1 d . . . . .
O13 O 0.3593(4) 0.2664(3) 0.5304(3) 0.0234(15) Uani 1 1 d . . . . .
O7 O 0.1637(4) 0.3594(3) 0.1791(3) 0.0239(15) Uani 1 1 d . . . . .
O1 O 0.2760(4) 0.7015(3) 0.2044(3) 0.0219(15) Uani 1 1 d . . . . .
O28 O -0.2076(4) 0.8234(3) 0.3975(3) 0.0240(15) Uani 1 1 d . . . . .
O8 O 0.1763(4) 0.2609(3) 0.2614(3) 0.0211(14) Uani 1 1 d . . . . .
O18 O -0.1707(4) 0.3521(3) 0.8613(3) 0.0231(15) Uani 1 1 d . . . . .
O24 O 0.0164(4) 0.6916(3) 0.7376(3) 0.0230(15) Uani 1 1 d . . . . .
O27 O -0.2633(4) 0.8229(3) 0.5132(3) 0.0235(15) Uani 1 1 d . . . . .
O16 O 0.2611(4) 0.2558(4) 0.6764(3) 0.0253(16) Uani 1 1 d . . . . .
O19 O 0.1600(4) 0.5722(3) 0.7668(3) 0.0251(16) Uani 1 1 d . . . . .
O25 O -0.0281(5) 0.8070(4) 0.6375(3) 0.0303(17) Uani 1 1 d . . . . .
O21 O 0.0550(4) 0.6963(3) 0.8663(3) 0.0262(16) Uani 1 1 d . . . . .
O4 O 0.4420(4) 0.7073(3) 0.0730(3) 0.0255(16) Uani 1 1 d . . . . .
O12 O 0.4593(4) 0.1926(4) 0.6297(3) 0.0279(16) Uani 1 1 d . . . . .
O9 O 0.4042(4) 0.2560(4) 0.3890(3) 0.0286(13) Uani 1 1 d . U . . .
O11 O 0.5464(4) 0.1913(3) 0.4546(3) 0.0239(15) Uani 1 1 d . . . . .
O5 O 0.4337(4) 0.5784(3) 0.2104(3) 0.0282(15) Uani 1 1 d . . . . .
O3 O 0.3212(4) 0.8564(3) 0.1535(3) 0.0247(15) Uani 1 1 d . . . . .
O22 O 0.0417(4) 0.8436(3) 0.7397(3) 0.0294(16) Uani 1 1 d . . . . .
N2 N 0.1341(5) 0.3612(4) 0.0539(3) 0.0202(18) Uani 1 1 d . . . . .
O30 O 0.2542(4) 0.7804(4) 0.3280(3) 0.038(2) Uani 1 1 d . . . . .
N5 N 0.2995(5) 0.1011(4) 0.7029(4) 0.0235(19) Uani 1 1 d . . . . .
N6 N -0.1286(5) 0.1014(4) 0.8570(4) 0.0221(19) Uani 1 1 d . . . . .
O15 O 0.3364(5) 0.3604(4) 0.6480(4) 0.048(2) Uani 1 1 d . . . . .
N3 N 0.4429(5) 0.1004(5) 0.4111(4) 0.025(2) Uani 1 1 d . . . . .
O10 O 0.4676(5) 0.3599(4) 0.3863(3) 0.0348(15) Uani 1 1 d . U . . .
N1 N 0.3271(5) 0.6461(4) 0.0122(4) 0.0251(19) Uani 1 1 d . . . . .
N4 N 0.1562(6) 0.1099(4) 0.2621(4) 0.031(2) Uani 1 1 d . . . . .
O26 O 0.1328(4) 0.7759(4) 0.5862(3) 0.042(2) Uani 1 1 d . . . . .
C16 C 0.2737(6) 0.3606(5) 0.2405(4) 0.0206(19) Uani 1 1 d . . . . .
N9 N 0.4269(6) 0.7001(5) 0.2688(4) 0.044(3) Uani 1 1 d . . . . .
H9A H 0.415064 0.665334 0.247821 0.053 Uiso 1 1 calc R U . . .
H9B H 0.371879 0.732514 0.279283 0.053 Uiso 1 1 calc R U . . .
C53 C 0.0836(7) 0.5386(5) 0.7978(5) 0.020(2) Uani 1 1 d . . . . .
N3S N 0.1242(7) 0.2329(5) 0.9541(4) 0.043(2) Uani 1 1 d . . . . .
C60 C 0.0843(6) 0.8030(5) 0.3921(4) 0.024(2) Uani 1 1 d . . . . .
C54 C -0.0936(7) 0.3158(5) 0.8260(5) 0.023(2) Uani 1 1 d . . . . .
C21 C 0.1993(6) 0.3229(5) 0.2256(4) 0.0211(19) Uani 1 1 d . . . . .
N8 N 0.7734(6) 0.2932(6) 0.3178(5) 0.056(3) Uani 1 1 d . . . . .
H8A H 0.815711 0.326514 0.288267 0.068 Uiso 1 1 calc R U . . .
H8B H 0.808413 0.257276 0.339365 0.068 Uiso 1 1 calc R U . . .
C61 C 0.1021(6) 0.7962(5) 0.4565(4) 0.021(2) Uani 1 1 d . . . . .
H61 H 0.167964 0.788312 0.457156 0.025 Uiso 1 1 calc R U . . .
C1 C 0.2578(7) 0.6675(5) -0.0183(4) 0.028(3) Uani 1 1 d . . . . .
H1 H 0.208790 0.706179 -0.002258 0.034 Uiso 1 1 calc R U . . .
C58 C -0.0896(7) 0.8144(5) 0.4547(5) 0.024(2) Uani 1 1 d . . . . .
C13 C 0.3822(6) 0.5462(5) 0.1910(5) 0.023(2) Uani 1 1 d . . . . .
N18S N 0.5351(6) 0.2234(5) 0.1225(5) 0.042(2) Uani 1 1 d . . . . .
C24 C 0.4607(7) 0.0005(6) 0.3216(5) 0.026(2) Uani 1 1 d . . . . .
C46 C 0.2670(7) 0.3225(6) 0.6797(5) 0.029(3) Uani 1 1 d . . . . .
C57 C -0.0712(6) 0.8081(5) 0.5176(4) 0.024(2) Uani 1 1 d . . . . .
H57 H -0.124506 0.808546 0.560328 0.028 Uiso 1 1 calc R U . . .
C52 C 0.0862(6) 0.3206(5) 0.7565(4) 0.023(2) Uani 1 1 d . . . . .
H52 H 0.086380 0.272378 0.746965 0.028 Uiso 1 1 calc R U . . .
C63 C -0.1943(7) 0.8213(5) 0.4557(5) 0.021(2) Uani 1 1 d . . . . .
C2 C 0.2549(7) 0.6353(6) -0.0722(4) 0.031(3) Uani 1 1 d . . . . .
H2 H 0.203346 0.651547 -0.091689 0.037 Uiso 1 1 calc R U . . .
C9 C 0.2944(7) 0.3654(6) -0.0323(5) 0.031(3) Uani 1 1 d . . . . .
H9 H 0.361099 0.345019 -0.047189 0.038 Uiso 1 1 calc R U . . .
C19 C 0.4034(6) 0.4308(5) 0.2740(4) 0.024(2) Uani 1 1 d . . . . .
H19 H 0.447413 0.454985 0.285608 0.029 Uiso 1 1 calc R U . . .
C51 C 0.0007(7) 0.3544(5) 0.7991(4) 0.023(2) Uani 1 1 d . . . . .
C17 C 0.3163(6) 0.3244(5) 0.2912(4) 0.025(2) Uani 1 1 d . . . . .
H17 H 0.301329 0.275241 0.313902 0.030 Uiso 1 1 calc R U . . .
C50 C -0.0001(7) 0.4248(5) 0.8136(4) 0.023(2) Uani 1 1 d . . . . .
H50 H -0.059045 0.448017 0.842180 0.028 Uiso 1 1 calc R U . . .
C8 C 0.2618(7) 0.4258(6) -0.0747(4) 0.028(2) Uani 1 1 d . . . . .
C47 C 0.1724(6) 0.3577(5) 0.7277(4) 0.022(2) Uani 1 1 d . . . . .
C26 C 0.4177(7) 0.0319(6) 0.4357(5) 0.033(3) Uani 1 1 d . . . . .
H26 H 0.393849 0.016742 0.485021 0.040 Uiso 1 1 calc R U . . .
C14 C 0.3624(6) 0.4673(5) 0.2222(4) 0.0224(19) Uani 1 1 d . . . . .
C3 C 0.3254(7) 0.5802(6) -0.0983(4) 0.026(2) Uani 1 1 d . . . . .
C12 C 0.1629(7) 0.4500(6) -0.0513(5) 0.029(2) Uani 1 1 d . . . . .
H12 H 0.136520 0.489922 -0.078749 0.035 Uiso 1 1 calc R U . . .
C25 C 0.4239(7) -0.0188(6) 0.3937(5) 0.034(3) Uani 1 1 d . . . . .
H25 H 0.403025 -0.067059 0.414193 0.041 Uiso 1 1 calc R U . . .
C20 C 0.4214(7) 0.3238(6) 0.3656(5) 0.0299(15) Uani 1 1 d . U . . .
C43 C -0.0808(7) 0.1008(6) 0.9017(5) 0.032(3) Uani 1 1 d . . . . .
H43 H -0.094787 0.141311 0.926620 0.039 Uiso 1 1 calc R U . . .
C18 C 0.3799(7) 0.3595(5) 0.3084(4) 0.025(2) Uani 1 1 d . . . . .
C15 C 0.2982(6) 0.4311(5) 0.2054(4) 0.023(2) Uani 1 1 d . . . . .
H15 H 0.271233 0.454959 0.169747 0.028 Uiso 1 1 calc R U . . .
C59 C -0.0129(6) 0.8107(5) 0.3926(5) 0.023(2) Uani 1 1 d . . . . .
H59 H -0.026372 0.813509 0.350271 0.028 Uiso 1 1 calc R U . . .
C62 C 0.1705(7) 0.7985(5) 0.3251(5) 0.025(2) Uani 1 1 d . . . . .
C48 C 0.1712(6) 0.4284(5) 0.7426(4) 0.021(2) Uani 1 1 d . . . . .
H48 H 0.229161 0.453972 0.722766 0.025 Uiso 1 1 calc R U . . .
C5 C 0.3969(7) 0.5924(5) -0.0129(4) 0.027(2) Uani 1 1 d . . . . .
H5 H 0.447452 0.576876 0.007627 0.032 Uiso 1 1 calc R U . . .
C49 C 0.0866(6) 0.4617(5) 0.7857(4) 0.022(2) Uani 1 1 d . . . . .
C10 C 0.2303(7) 0.3352(6) 0.0309(5) 0.031(3) Uani 1 1 d . . . . .
H10 H 0.254312 0.294869 0.059286 0.037 Uiso 1 1 calc R U . . .
C38 C 0.2891(7) 0.0324(6) 0.6981(5) 0.030(3) Uani 1 1 d . . . . .
H38 H 0.307099 0.019371 0.652809 0.036 Uiso 1 1 calc R U . . .
C27 C 0.4667(7) -0.0523(6) 0.2729(5) 0.039(3) Uani 1 1 d . . . . .
H27A H 0.497563 -0.028032 0.224034 0.047 Uiso 1 1 calc R U . . .
H27B H 0.510309 -0.097153 0.282261 0.047 Uiso 1 1 calc R U . . .
C29 C 0.2916(8) -0.0111(6) 0.2738(5) 0.032(3) Uani 1 1 d . . . . .
C33 C 0.3085(8) 0.0407(6) 0.2143(6) 0.041(3) Uani 1 1 d . . . . .
H33 H 0.366943 0.035000 0.175682 0.049 Uiso 1 1 calc R U . . .
C35 C 0.2375(7) 0.0671(6) 0.8279(5) 0.037(3) Uani 1 1 d . . . . .
H35 H 0.219440 0.082038 0.872353 0.045 Uiso 1 1 calc R U . . .
C30 C 0.2059(8) -0.0028(6) 0.3257(5) 0.041(3) Uani 1 1 d . . . . .
H30 H 0.190619 -0.039121 0.367023 0.049 Uiso 1 1 calc R U . . .
C7 C 0.3314(7) 0.4599(6) -0.1438(5) 0.036(3) Uani 1 1 d . . . . .
H7A H 0.318622 0.443020 -0.182106 0.044 Uiso 1 1 calc R U . . .
H7B H 0.399875 0.441281 -0.145738 0.044 Uiso 1 1 calc R U . . .
C11 C 0.1030(7) 0.4166(6) 0.0115(5) 0.029(3) Uani 1 1 d . . . . .
H11 H 0.035043 0.433886 0.025753 0.035 Uiso 1 1 calc R U . . .
C41 C 0.0080(7) -0.0182(6) 0.8790(5) 0.032(3) Uani 1 1 d . . . . .
O16S O 0.6475(7) 0.1987(5) 0.1796(4) 0.078(3) Uani 1 1 d . . . . .
C56 C 0.0259(6) 0.8009(5) 0.5176(4) 0.0202(19) Uani 1 1 d . . . . .
C44 C -0.1101(7) 0.0432(6) 0.8241(5) 0.033(3) Uani 1 1 d . . . . .
H44 H -0.144208 0.043200 0.792261 0.040 Uiso 1 1 calc R U . . .
C36 C 0.2254(7) -0.0042(6) 0.8232(5) 0.035(3) Uani 1 1 d . . . . .
C42 C -0.0128(7) 0.0446(5) 0.9131(5) 0.030(3) Uani 1 1 d . . . . .
H42 H 0.021078 0.047489 0.944237 0.036 Uiso 1 1 calc R U . . .
C37 C 0.2522(7) -0.0229(6) 0.7578(5) 0.036(3) Uani 1 1 d . . . . .
H37 H 0.246284 -0.071705 0.752386 0.044 Uiso 1 1 calc R U . . .
C39 C 0.1806(7) -0.0593(6) 0.8860(5) 0.043(3) Uani 1 1 d . . . . .
H39A H 0.169789 -0.037881 0.928517 0.051 Uiso 1 1 calc R U . . .
H39B H 0.227632 -0.104207 0.886830 0.051 Uiso 1 1 calc R U . . .
C4 C 0.3981(7) 0.5593(6) -0.0667(4) 0.033(3) Uani 1 1 d . . . . .
H4 H 0.448971 0.521688 -0.082717 0.040 Uiso 1 1 calc R U . . .
C34 C 0.2761(7) 0.1167(6) 0.7672(5) 0.039(3) Uani 1 1 d . . . . .
H34 H 0.286607 0.164729 0.771718 0.047 Uiso 1 1 calc R U . . .
N13S N 0.4014(8) 0.0651(8) -0.0208(6) 0.085(3) Uani 1 1 d . . . . .
C40 C 0.0823(8) -0.0825(6) 0.8885(5) 0.042(3) Uani 1 1 d . . . . .
H40A H 0.095262 -0.112784 0.851284 0.051 Uiso 1 1 calc R U . . .
H40B H 0.053503 -0.114335 0.934107 0.051 Uiso 1 1 calc R U . . .
C45 C -0.0453(7) -0.0162(6) 0.8334(5) 0.037(3) Uani 1 1 d . . . . .
H45 H -0.035913 -0.056550 0.808986 0.045 Uiso 1 1 calc R U . . .
O1S O 0.2809(7) 0.2275(7) 0.8781(5) 0.103(4) Uani 1 1 d . . . . .
C55 C 0.0471(7) 0.7936(6) 0.5852(5) 0.030(2) Uani 1 1 d . . . . .
C6 C 0.3231(7) 0.5451(6) -0.1566(4) 0.036(3) Uani 1 1 d . . . . .
H6A H 0.377810 0.562093 -0.199237 0.043 Uiso 1 1 calc R U . . .
H6B H 0.260643 0.563490 -0.166244 0.043 Uiso 1 1 calc R U . . .
C64 C 0.5088(8) 0.7406(7) 0.2191(6) 0.064(4) Uani 1 1 d . . . . .
H64A H 0.495417 0.759144 0.174971 0.096 Uiso 1 1 calc R U . . .
H64B H 0.569687 0.707169 0.210483 0.096 Uiso 1 1 calc R U . . .
H64C H 0.516314 0.782600 0.238657 0.096 Uiso 1 1 calc R U . . .
C28 C 0.3691(8) -0.0759(6) 0.2798(6) 0.042(3) Uani 1 1 d . . . . .
H28A H 0.343938 -0.108189 0.325704 0.051 Uiso 1 1 calc R U . . .
H28B H 0.378961 -0.105866 0.242860 0.051 Uiso 1 1 calc R U . . .
C32 C 0.2402(8) 0.1020(6) 0.2099(5) 0.037(3) Uani 1 1 d . . . . .
H32 H 0.253944 0.138785 0.168922 0.045 Uiso 1 1 calc R U . . .
C22 C 0.4834(8) 0.1175(7) 0.3412(5) 0.047(3) Uani 1 1 d . . . . .
H22 H 0.507757 0.164978 0.321999 0.056 Uiso 1 1 calc R U . . .
C31 C 0.1409(8) 0.0574(6) 0.3191(6) 0.044(3) Uani 1 1 d . . . . .
H31 H 0.081377 0.062463 0.357068 0.052 Uiso 1 1 calc R U . . .
N8S N 0.1745(11) -0.0416(8) 0.5695(7) 0.038(4) Uiso 0.682(14) 1 d D U P A -1
C23 C 0.4913(8) 0.0695(6) 0.2961(5) 0.042(3) Uani 1 1 d . . . . .
H23 H 0.518313 0.084928 0.246957 0.051 Uiso 1 1 calc R U . . .
C4S C 0.0225(9) 0.2675(6) 0.9667(6) 0.056(3) Uani 1 1 d . . . . .
H4SA H -0.020299 0.243468 1.011767 0.083 Uiso 1 1 calc R U . . .
H4SB H 0.020965 0.320608 0.967670 0.083 Uiso 1 1 calc R U . . .
H4SC H -0.000846 0.261553 0.929104 0.083 Uiso 1 1 calc R U . . .
C5S C 0.1441(8) 0.1688(6) 1.0032(6) 0.054(3) Uani 1 1 d . . . . .
H5SA H 0.083708 0.159112 1.042845 0.080 Uiso 1 1 calc R U . . .
H5SB H 0.166906 0.125216 0.979571 0.080 Uiso 1 1 calc R U . . .
H5SC H 0.195246 0.178875 1.020187 0.080 Uiso 1 1 calc R U . . .
C20S C 0.5736(9) 0.1608(7) 0.0862(6) 0.065(4) Uani 1 1 d . . . . .
H20A H 0.535593 0.159221 0.055576 0.097 Uiso 1 1 calc R U . . .
H20B H 0.642924 0.165793 0.057912 0.097 Uiso 1 1 calc R U . . .
H20C H 0.568485 0.114711 0.120359 0.097 Uiso 1 1 calc R U . . .
C19S C 0.4475(8) 0.2679(7) 0.1109(6) 0.062(4) Uani 1 1 d . . . . .
H19A H 0.429948 0.248911 0.076144 0.093 Uiso 1 1 calc R U . . .
H19B H 0.392319 0.264510 0.155081 0.093 Uiso 1 1 calc R U . . .
H19C H 0.461692 0.319966 0.093705 0.093 Uiso 1 1 calc R U . . .
C69 C 0.7332(9) 0.2598(7) 0.2776(7) 0.074(4) Uani 1 1 d . . . . .
H69A H 0.786690 0.233433 0.244316 0.111 Uiso 1 1 calc R U . . .
H69B H 0.698839 0.298584 0.251832 0.111 Uiso 1 1 calc R U . . .
H69C H 0.686557 0.224468 0.309154 0.111 Uiso 1 1 calc R U . . .
C2S C 0.1962(11) 0.2562(9) 0.8960(7) 0.073(5) Uani 1 1 d . . . . .
H2S H 0.180362 0.298856 0.865734 0.088 Uiso 1 1 calc R U . . .
C17S C 0.5751(11) 0.2372(8) 0.1676(7) 0.071(4) Uani 1 1 d . . . . .
H17S H 0.547001 0.278273 0.191508 0.085 Uiso 1 1 calc R U . . .
C12S C 0.4122(12) 0.1355(11) -0.0077(9) 0.105(5) Uani 1 1 d . . . . .
H12S H 0.453644 0.169640 -0.042382 0.126 Uiso 1 1 calc R U . . .
O11S O 0.3632(9) 0.1497(8) 0.0527(6) 0.151(5) Uani 1 1 d . . . . .
C65 C 0.4446(10) 0.6621(7) 0.3357(6) 0.079(5) Uani 1 1 d . . . . .
H65A H 0.504130 0.627410 0.324919 0.118 Uiso 1 1 calc R U . . .
H65B H 0.387922 0.634634 0.365566 0.118 Uiso 1 1 calc R U . . .
H65C H 0.453193 0.699410 0.360193 0.118 Uiso 1 1 calc R U . . .
C10S C 0.2484(13) -0.0949(10) 0.5861(8) 0.045(5) Uiso 0.682(14) 1 d D U P A -1
H10D H 0.249659 -0.091527 0.632518 0.067 Uiso 0.682(14) 1 calc R U P A -1
H10E H 0.233612 -0.144935 0.586062 0.067 Uiso 0.682(14) 1 calc R U P A -1
H10F H 0.312889 -0.084846 0.551034 0.067 Uiso 0.682(14) 1 calc R U P A -1
C15S C 0.3287(10) 0.0133(9) 0.0242(7) 0.096(5) Uani 1 1 d . . . . .
H15A H 0.337798 -0.030988 0.002641 0.144 Uiso 1 1 calc R U . . .
H15B H 0.337776 -0.001273 0.070209 0.144 Uiso 1 1 calc R U . . .
H15C H 0.262051 0.037609 0.029963 0.144 Uiso 1 1 calc R U . . .
C68 C 0.6963(9) 0.3318(7) 0.3716(7) 0.083(5) Uani 1 1 d . . . . .
H68A H 0.660236 0.372179 0.348594 0.125 Uiso 1 1 calc R U . . .
H68B H 0.727416 0.352493 0.398111 0.125 Uiso 1 1 calc R U . . .
H68C H 0.650349 0.296316 0.403626 0.125 Uiso 1 1 calc R U . . .
C9S C 0.1080(14) 0.0041(11) 0.6259(10) 0.046(5) Uiso 0.682(14) 1 d D U P A -1
C67 C 0.5130(10) 0.3848(8) 0.5110(7) 0.084(4) Uiso 1 1 d D U . . .
H67A H 0.511689 0.331913 0.531446 0.126 Uiso 1 1 calc R U . . .
H67B H 0.559178 0.390458 0.462961 0.126 Uiso 1 1 calc R U . . .
H67C H 0.534237 0.411387 0.539100 0.126 Uiso 1 1 calc R U . . .
N7 N 0.4274(14) 0.4116(12) 0.5104(11) 0.250(10) Uiso 1 1 d D U . . .
H7C H 0.393878 0.396314 0.556445 0.300 Uiso 1 1 calc R U . . .
H7D H 0.416184 0.377596 0.488349 0.300 Uiso 1 1 calc R U . . .
C14S C 0.4548(10) 0.0471(9) -0.0891(7) 0.108(5) Uani 1 1 d . . . . .
H14A H 0.441023 -0.002589 -0.091224 0.162 Uiso 1 1 calc R U . . .
H14B H 0.434198 0.083746 -0.124308 0.162 Uiso 1 1 calc R U . . .
H14C H 0.525609 0.047759 -0.098518 0.162 Uiso 1 1 calc R U . . .
O6S O 0.0711(13) -0.0093(12) 0.4951(10) 0.164(8) Uiso 0.682(14) 1 d D U P A -1
C7S C 0.1611(15) -0.0373(11) 0.5077(9) 0.075(6) Uiso 0.682(14) 1 d D U P A -1
H7S H 0.214813 -0.053882 0.470309 0.090 Uiso 0.682(14) 1 calc R U P A -1
C66 C 0.3549(17) 0.4709(15) 0.4959(14) 0.287(15) Uiso 1 1 d D U . . .
H66A H 0.290463 0.451235 0.510699 0.431 Uiso 1 1 calc R U . . .
H66B H 0.350281 0.511066 0.521673 0.431 Uiso 1 1 calc R U . . .
H66C H 0.375222 0.490137 0.445534 0.431 Uiso 1 1 calc R U . . .
N8T N 0.133(3) -0.022(2) 0.5925(19) 0.083(9) Uiso 0.318(14) 1 d D U P A -2
C10T C 0.084(3) -0.007(3) 0.542(2) 0.110(14) Uiso 0.318(14) 1 d D U P A -2
H10A H 0.025520 0.028053 0.556943 0.164 Uiso 0.318(14) 1 calc R U P A -2
H10B H 0.128284 0.014692 0.496507 0.164 Uiso 0.318(14) 1 calc R U P A -2
H10C H 0.063135 -0.053433 0.537478 0.164 Uiso 0.318(14) 1 calc R U P A -2
C9T C 0.080(3) 0.015(3) 0.656(2) 0.084(15) Uiso 0.318(14) 1 d D U P A -2
H9TA H 0.021977 0.046060 0.649042 0.126 Uiso 0.318(14) 1 calc R U P A -2
H9TB H 0.059331 -0.023105 0.697543 0.126 Uiso 0.318(14) 1 calc R U P A -2
H9TC H 0.124344 0.046067 0.662037 0.126 Uiso 0.318(14) 1 calc R U P A -2
C7T C 0.216(3) -0.068(3) 0.587(2) 0.096(11) Uiso 0.318(14) 1 d D U P A -2
H7T H 0.255429 -0.074448 0.540722 0.115 Uiso 0.318(14) 1 calc R U P A -2
O6T O 0.2562(17) -0.1110(13) 0.6418(11) 0.055(8) Uiso 0.318(14) 1 d D 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
Mo5 Mo6 2.5484(11) . ?
Mo5 O23 1.933(5) . ?
Mo5 O20 2.094(6) . ?
Mo5 O7 2.253(6) 2_566 ?
Mo5 O24 1.920(5) . ?
Mo5 O21 1.705(5) . ?
Mo5 N2 2.237(7) 2_566 ?
Mo3 Mo4 2.5490(11) . ?
Mo3 O14 1.932(6) . ?
Mo3 O13 1.946(6) . ?
Mo3 O27 2.296(6) 2_566 ?
Mo3 O9 2.077(5) . ?
Mo3 O11 1.693(6) . ?
Mo3 N3 2.223(8) . ?
Mo4 O14 1.932(6) . ?
Mo4 O13 1.943(5) . ?
Mo4 O28 2.263(6) 2_566 ?
Mo4 O16 2.085(6) . ?
Mo4 O12 1.703(5) . ?
Mo4 N5 2.235(8) . ?
Mo1 Mo2 2.5531(12) . ?
Mo1 O2 1.938(5) . ?
Mo1 O29 2.085(5) . ?
Mo1 O17 2.279(6) 2_566 ?
Mo1 O1 1.944(5) . ?
Mo1 O3 1.691(6) . ?
Mo1 N6 2.244(7) 2_566 ?
Mo2 O6 2.095(6) . ?
Mo2 O2 1.939(6) . ?
Mo2 O1 1.925(5) . ?
Mo2 O18 2.268(6) 2_566 ?
Mo2 O4 1.698(6) . ?
Mo2 N1 2.245(7) . ?
Mo6 O23 1.943(6) . ?
Mo6 O8 2.274(6) 2_566 ?
Mo6 O24 1.931(6) . ?
Mo6 O25 2.077(5) . ?
Mo6 O22 1.702(6) . ?
Mo6 N4 2.235(8) 2_566 ?
O6 C13 1.301(9) . ?
O29 C62 1.290(9) . ?
O20 C53 1.274(10) . ?
O17 C54 1.252(10) . ?
O7 C21 1.270(9) . ?
O28 C63 1.274(9) . ?
O8 C21 1.251(10) . ?
O18 C54 1.279(10) . ?
O27 C63 1.260(10) . ?
O16 C46 1.262(12) . ?
O19 C53 1.257(10) . ?
O25 C55 1.275(10) . ?
O9 C20 1.275(11) . ?
O5 C13 1.232(10) . ?
N2 C10 1.353(10) . ?
N2 C11 1.334(10) . ?
O30 C62 1.230(10) . ?
N5 C38 1.327(11) . ?
N5 C34 1.331(11) . ?
N6 C43 1.331(10) . ?
N6 C44 1.331(11) . ?
O15 C46 1.226(12) . ?
N3 C26 1.318(12) . ?
N3 C22 1.343(11) . ?
O10 C20 1.238(11) . ?
N1 C1 1.334(10) . ?
N1 C5 1.345(11) . ?
N4 C32 1.328(11) . ?
N4 C31 1.337(12) . ?
O26 C55 1.242(10) . ?
C16 C21 1.515(12) . ?
C16 C17 1.399(10) . ?
C16 C15 1.385(12) . ?
N9 H9A 0.9100 . ?
N9 H9B 0.9100 . ?
N9 C64 1.460(13) . ?
N9 C65 1.502(12) . ?
C53 C49 1.482(12) . ?
N3S C4S 1.472(13) . ?
N3S C5S 1.453(12) . ?
N3S C2S 1.331(15) . ?
C60 C61 1.418(11) . ?
C60 C59 1.393(11) . ?
C60 C62 1.515(12) . ?
C54 C51 1.517(13) . ?
N8 H8A 0.9100 . ?
N8 H8B 0.9100 . ?
N8 C69 1.440(13) . ?
N8 C68 1.486(14) . ?
C61 H61 0.9500 . ?
C61 C56 1.366(11) . ?
C1 H1 0.9500 . ?
C1 C2 1.382(12) . ?
C58 C57 1.392(11) . ?
C58 C63 1.501(11) . ?
C58 C59 1.381(11) . ?
C13 C14 1.492(12) . ?
N18S C20S 1.440(13) . ?
N18S C19S 1.470(12) . ?
N18S C17S 1.337(14) . ?
C24 C25 1.384(12) . ?
C24 C27 1.510(12) . ?
C24 C23 1.352(13) . ?
C46 C47 1.528(12) . ?
C57 H57 0.9500 . ?
C57 C56 1.396(11) . ?
C52 H52 0.9500 . ?
C52 C51 1.389(11) . ?
C52 C47 1.402(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(12) . ?
C9 H9 0.9500 . ?
C9 C8 1.398(12) . ?
C9 C10 1.375(13) . ?
C19 H19 0.9500 . ?
C19 C14 1.404(10) . ?
C19 C18 1.392(12) . ?
C51 C50 1.389(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(12) . ?
C50 H50 0.9500 . ?
C50 C49 1.407(12) . ?
C8 C12 1.379(12) . ?
C8 C7 1.508(12) . ?
C47 C48 1.396(12) . ?
C26 H26 0.9500 . ?
C26 C25 1.372(12) . ?
C14 C15 1.397(12) . ?
C3 C4 1.392(12) . ?
C3 C6 1.492(12) . ?
C12 H12 0.9500 . ?
C12 C11 1.366(12) . ?
C25 H25 0.9500 . ?
C20 C18 1.496(11) . ?
C43 H43 0.9500 . ?
C43 C42 1.361(12) . ?
C15 H15 0.9500 . ?
C59 H59 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.381(11) . ?
C5 H5 0.9500 . ?
C5 C4 1.368(12) . ?
C10 H10 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.427(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.499(13) . ?
C29 C33 1.365(13) . ?
C29 C30 1.342(13) . ?
C29 C28 1.526(12) . ?
C33 H33 0.9500 . ?
C33 C32 1.395(12) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(14) . ?
C35 C34 1.384(13) . ?
C30 H30 0.9500 . ?
C30 C31 1.359(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.532(13) . ?
C11 H11 0.9500 . ?
C41 C42 1.416(13) . ?
C41 C40 1.505(12) . ?
C41 C45 1.405(12) . ?
O16S C17S 1.245(14) . ?
C56 C55 1.507(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.358(12) . ?
C36 C37 1.369(12) . ?
C36 C39 1.487(13) . ?
C42 H42 0.9500 . ?
C37 H37 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.534(13) . ?
C4 H4 0.9500 . ?
C34 H34 0.9500 . ?
N13S C12S 1.42(2) . ?
N13S C15S 1.467(16) . ?
N13S C14S 1.434(15) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C45 H45 0.9500 . ?
O1S C2S 1.223(15) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C32 H32 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.378(13) . ?
C31 H31 0.9500 . ?
N8S C10S 1.424(18) . ?
N8S C9S 1.54(2) . ?
N8S C7S 1.340(19) . ?
C23 H23 0.9500 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C20S H20A 0.9800 . ?
C20S H20B 0.9800 . ?
C20S H20C 0.9800 . ?
C19S H19A 0.9800 . ?
C19S H19B 0.9800 . ?
C19S H19C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C2S H2S 0.9500 . ?
C17S H17S 0.9500 . ?
C12S H12S 0.9500 . ?
C12S O11S 1.261(16) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C10S H10D 0.9800 . ?
C10S H10E 0.9800 . ?
C10S H10F 0.9800 . ?
C15S H15A 0.9800 . ?
C15S H15B 0.9800 . ?
C15S H15C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C67 N7 1.268(14) . ?
N7 H7C 0.9100 . ?
N7 H7D 0.9100 . ?
N7 C66 1.456(15) . ?
C14S H14A 0.9800 . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?
O6S C7S 1.42(2) . ?
C7S H7S 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
N8T C10T 1.43(3) . ?
N8T C9T 1.51(3) . ?
N8T C7T 1.35(3) . ?
C10T H10A 0.9800 . ?
C10T H10B 0.9800 . ?
C10T H10C 0.9800 . ?
C9T H9TA 0.9800 . ?
C9T H9TB 0.9800 . ?
C9T H9TC 0.9800 . ?
C7T H7T 0.9500 . ?
C7T O6T 1.47(3) . ?

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
O23 Mo5 Mo6 49.05(17) . . ?
O23 Mo5 O20 156.3(2) . . ?
O23 Mo5 O7 80.2(2) . 2_566 ?
O23 Mo5 N2 86.4(3) . 2_566 ?
O20 Mo5 Mo6 134.78(15) . . ?
O20 Mo5 O7 77.1(2) . 2_566 ?
O20 Mo5 N2 81.7(2) . 2_566 ?
O7 Mo5 Mo6 86.35(15) 2_566 . ?
O24 Mo5 Mo6 48.76(17) . . ?
O24 Mo5 O23 96.5(2) . . ?
O24 Mo5 O20 87.1(2) . . ?
O24 Mo5 O7 82.5(2) . 2_566 ?
O24 Mo5 N2 157.3(3) . 2_566 ?
O21 Mo5 Mo6 105.0(2) . . ?
O21 Mo5 O23 104.7(3) . . ?
O21 Mo5 O20 96.5(3) . . ?
O21 Mo5 O7 168.3(3) . 2_566 ?
O21 Mo5 O24 107.1(3) . . ?
O21 Mo5 N2 93.7(3) . 2_566 ?
N2 Mo5 Mo6 134.50(19) 2_566 . ?
N2 Mo5 O7 75.8(2) 2_566 2_566 ?
O14 Mo3 Mo4 48.73(17) . . ?
O14 Mo3 O13 96.2(2) . . ?
O14 Mo3 O27 80.2(2) . 2_566 ?
O14 Mo3 O9 154.5(2) . . ?
O14 Mo3 N3 85.7(3) . . ?
O13 Mo3 Mo4 48.99(16) . . ?
O13 Mo3 O27 81.0(2) . 2_566 ?
O13 Mo3 O9 88.2(2) . . ?
O13 Mo3 N3 158.9(2) . . ?
O27 Mo3 Mo4 85.74(14) 2_566 . ?
O9 Mo3 Mo4 135.76(17) . . ?
O9 Mo3 O27 75.6(2) . 2_566 ?
O9 Mo3 N3 81.6(3) . . ?
O11 Mo3 Mo4 104.62(18) . . ?
O11 Mo3 O14 105.7(2) . . ?
O11 Mo3 O13 106.4(3) . . ?
O11 Mo3 O27 169.6(2) . 2_566 ?
O11 Mo3 O9 97.1(2) . . ?
O11 Mo3 N3 93.2(3) . . ?
N3 Mo3 Mo4 133.8(2) . . ?
N3 Mo3 O27 78.5(2) . 2_566 ?
O14 Mo4 Mo3 48.71(16) . . ?
O14 Mo4 O13 96.3(2) . . ?
O14 Mo4 O28 80.3(2) . 2_566 ?
O14 Mo4 O16 154.5(3) . . ?
O14 Mo4 N5 86.0(3) . . ?
O13 Mo4 Mo3 49.11(17) . . ?
O13 Mo4 O28 81.8(2) . 2_566 ?
O13 Mo4 O16 89.2(2) . . ?
O13 Mo4 N5 159.9(2) . . ?
O28 Mo4 Mo3 86.40(14) 2_566 . ?
O16 Mo4 Mo3 136.95(16) . . ?
O16 Mo4 O28 75.9(2) . 2_566 ?
O16 Mo4 N5 80.7(3) . . ?
O12 Mo4 Mo3 104.12(19) . . ?
O12 Mo4 O14 105.6(3) . . ?
O12 Mo4 O13 105.8(3) . . ?
O12 Mo4 O28 169.4(2) . 2_566 ?
O12 Mo4 O16 96.7(3) . . ?
O12 Mo4 N5 92.6(3) . . ?
N5 Mo4 Mo3 134.3(2) . . ?
N5 Mo4 O28 79.0(2) . 2_566 ?
O2 Mo1 Mo2 48.83(17) . . ?
O2 Mo1 O29 153.5(2) . . ?
O2 Mo1 O17 79.3(2) . 2_566 ?
O2 Mo1 O1 95.7(2) . . ?
O2 Mo1 N6 86.6(2) . 2_566 ?
O29 Mo1 Mo2 135.92(17) . . ?
O29 Mo1 O17 75.5(2) . 2_566 ?
O29 Mo1 N6 80.3(2) . 2_566 ?
O17 Mo1 Mo2 86.26(15) 2_566 . ?
O1 Mo1 Mo2 48.40(16) . . ?
O1 Mo1 O29 89.1(2) . . ?
O1 Mo1 O17 82.6(2) . 2_566 ?
O1 Mo1 N6 159.5(3) . 2_566 ?
O3 Mo1 Mo2 104.6(2) . . ?
O3 Mo1 O2 105.4(3) . . ?
O3 Mo1 O29 98.1(3) . . ?
O3 Mo1 O17 168.6(2) . 2_566 ?
O3 Mo1 O1 106.9(3) . . ?
O3 Mo1 N6 92.0(3) . 2_566 ?
N6 Mo1 Mo2 134.89(19) 2_566 . ?
N6 Mo1 O17 77.8(2) 2_566 2_566 ?
O6 Mo2 Mo1 135.17(15) . . ?
O6 Mo2 O18 76.0(2) . 2_566 ?
O6 Mo2 N1 80.2(2) . . ?
O2 Mo2 Mo1 48.79(16) . . ?
O2 Mo2 O6 154.7(2) . . ?
O2 Mo2 O18 79.8(2) . 2_566 ?
O2 Mo2 N1 87.4(3) . . ?
O1 Mo2 Mo1 49.02(16) . . ?
O1 Mo2 O6 87.5(2) . . ?
O1 Mo2 O2 96.3(2) . . ?
O1 Mo2 O18 81.9(2) . 2_566 ?
O1 Mo2 N1 157.4(3) . . ?
O18 Mo2 Mo1 86.20(15) 2_566 . ?
O4 Mo2 Mo1 105.3(2) . . ?
O4 Mo2 O6 97.1(3) . . ?
O4 Mo2 O2 105.4(3) . . ?
O4 Mo2 O1 107.8(3) . . ?
O4 Mo2 O18 168.1(3) . 2_566 ?
O4 Mo2 N1 92.5(3) . . ?
N1 Mo2 Mo1 135.42(19) . . ?
N1 Mo2 O18 76.8(2) . 2_566 ?
O23 Mo6 Mo5 48.73(16) . . ?
O23 Mo6 O8 79.6(2) . 2_566 ?
O23 Mo6 O25 154.2(2) . . ?
O23 Mo6 N4 86.3(3) . 2_566 ?
O8 Mo6 Mo5 86.06(14) 2_566 . ?
O24 Mo6 Mo5 48.39(16) . . ?
O24 Mo6 O23 95.8(2) . . ?
O24 Mo6 O8 82.9(2) . 2_566 ?
O24 Mo6 O25 89.0(2) . . ?
O24 Mo6 N4 160.1(3) . 2_566 ?
O25 Mo6 Mo5 135.83(18) . . ?
O25 Mo6 O8 75.9(2) . 2_566 ?
O25 Mo6 N4 80.9(3) . 2_566 ?
O22 Mo6 Mo5 103.69(19) . . ?
O22 Mo6 O23 104.8(3) . . ?
O22 Mo6 O8 169.9(2) . 2_566 ?
O22 Mo6 O24 105.4(3) . . ?
O22 Mo6 O25 98.2(3) . . ?
O22 Mo6 N4 93.1(3) . 2_566 ?
N4 Mo6 Mo5 134.5(2) 2_566 . ?
N4 Mo6 O8 78.1(2) 2_566 2_566 ?
C13 O6 Mo2 124.9(5) . . ?
Mo1 O2 Mo2 82.4(2) . . ?
C62 O29 Mo1 129.1(6) . . ?
Mo3 O14 Mo4 82.6(2) . . ?
Mo5 O23 Mo6 82.2(2) . . ?
C53 O20 Mo5 123.6(6) . . ?
C54 O17 Mo1 120.7(6) . 2_566 ?
Mo4 O13 Mo3 81.9(2) . . ?
C21 O7 Mo5 120.6(6) . 2_566 ?
Mo2 O1 Mo1 82.6(2) . . ?
C63 O28 Mo4 122.0(6) . 2_566 ?
C21 O8 Mo6 120.3(5) . 2_566 ?
C54 O18 Mo2 120.7(6) . 2_566 ?
Mo5 O24 Mo6 82.8(2) . . ?
C63 O27 Mo3 121.4(5) . 2_566 ?
C46 O16 Mo4 129.3(6) . . ?
C55 O25 Mo6 131.3(6) . . ?
C20 O9 Mo3 130.0(6) . . ?
C10 N2 Mo5 121.4(6) . 2_566 ?
C11 N2 Mo5 121.6(6) . 2_566 ?
C11 N2 C10 116.8(8) . . ?
C38 N5 Mo4 122.5(6) . . ?
C38 N5 C34 116.8(9) . . ?
C34 N5 Mo4 120.7(7) . . ?
C43 N6 Mo1 121.7(6) . 2_566 ?
C43 N6 C44 117.8(8) . . ?
C44 N6 Mo1 120.4(6) . 2_566 ?
C26 N3 Mo3 124.5(6) . . ?
C26 N3 C22 116.2(9) . . ?
C22 N3 Mo3 119.3(7) . . ?
C1 N1 Mo2 121.9(6) . . ?
C1 N1 C5 117.3(8) . . ?
C5 N1 Mo2 120.6(6) . . ?
C32 N4 Mo6 121.3(7) . 2_566 ?
C32 N4 C31 117.3(9) . . ?
C31 N4 Mo6 121.4(7) . 2_566 ?
C17 C16 C21 119.6(8) . . ?
C15 C16 C21 120.5(7) . . ?
C15 C16 C17 119.8(8) . . ?
H9A N9 H9B 107.7 . . ?
C64 N9 H9A 108.8 . . ?
C64 N9 H9B 108.8 . . ?
C64 N9 C65 113.9(9) . . ?
C65 N9 H9A 108.8 . . ?
C65 N9 H9B 108.8 . . ?
O20 C53 C49 117.4(9) . . ?
O19 C53 O20 125.0(9) . . ?
O19 C53 C49 117.6(8) . . ?
C5S N3S C4S 119.3(9) . . ?
C2S N3S C4S 120.7(11) . . ?
C2S N3S C5S 119.8(11) . . ?
C61 C60 C62 119.7(8) . . ?
C59 C60 C61 118.8(8) . . ?
C59 C60 C62 121.5(8) . . ?
O17 C54 O18 125.9(9) . . ?
O17 C54 C51 118.2(8) . . ?
O18 C54 C51 115.9(9) . . ?
O7 C21 C16 115.9(8) . . ?
O8 C21 O7 126.3(8) . . ?
O8 C21 C16 117.8(7) . . ?
H8A N8 H8B 107.8 . . ?
C69 N8 H8A 109.0 . . ?
C69 N8 H8B 109.0 . . ?
C69 N8 C68 112.9(10) . . ?
C68 N8 H8A 109.0 . . ?
C68 N8 H8B 109.0 . . ?
C60 C61 H61 119.5 . . ?
C56 C61 C60 121.0(8) . . ?
C56 C61 H61 119.5 . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.3(9) . . ?
C2 C1 H1 118.8 . . ?
C57 C58 C63 119.0(8) . . ?
C59 C58 C57 120.8(8) . . ?
C59 C58 C63 120.0(7) . . ?
O6 C13 C14 115.3(8) . . ?
O5 C13 O6 124.4(9) . . ?
O5 C13 C14 120.3(8) . . ?
C20S N18S C19S 117.2(9) . . ?
C17S N18S C20S 120.6(11) . . ?
C17S N18S C19S 122.2(11) . . ?
C25 C24 C27 122.2(10) . . ?
C23 C24 C25 116.8(10) . . ?
C23 C24 C27 121.0(9) . . ?
O16 C46 C47 113.0(9) . . ?
O15 C46 O16 128.0(9) . . ?
O15 C46 C47 119.0(10) . . ?
C58 C57 H57 120.2 . . ?
C58 C57 C56 119.7(8) . . ?
C56 C57 H57 120.2 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C47 120.0(9) . . ?
C47 C52 H52 120.0 . . ?
O28 C63 C58 116.9(8) . . ?
O27 C63 O28 123.9(8) . . ?
O27 C63 C58 119.1(7) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.1(9) . . ?
C3 C2 H2 119.5 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C10 C9 C8 120.3(9) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C14 120.3(8) . . ?
C52 C51 C54 119.4(8) . . ?
C50 C51 C54 120.1(8) . . ?
C50 C51 C52 120.4(9) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.5(9) . . ?
C18 C17 H17 119.7 . . ?
C51 C50 H50 120.1 . . ?
C51 C50 C49 119.7(8) . . ?
C49 C50 H50 120.1 . . ?
C9 C8 C7 120.9(9) . . ?
C12 C8 C9 116.6(9) . . ?
C12 C8 C7 122.5(9) . . ?
C52 C47 C46 121.1(9) . . ?
C48 C47 C46 119.6(9) . . ?
C48 C47 C52 119.3(8) . . ?
N3 C26 H26 118.3 . . ?
N3 C26 C25 123.5(10) . . ?
C25 C26 H26 118.3 . . ?
C19 C14 C13 118.8(8) . . ?
C15 C14 C13 121.7(7) . . ?
C15 C14 C19 119.3(8) . . ?
C2 C3 C4 115.9(8) . . ?
C2 C3 C6 121.6(8) . . ?
C4 C3 C6 122.5(9) . . ?
C8 C12 H12 120.0 . . ?
C11 C12 C8 120.0(9) . . ?
C11 C12 H12 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(10) . . ?
C26 C25 H25 120.0 . . ?
O9 C20 C18 114.1(8) . . ?
O10 C20 O9 125.6(8) . . ?
O10 C20 C18 120.3(9) . . ?
N6 C43 H43 118.7 . . ?
N6 C43 C42 122.6(9) . . ?
C42 C43 H43 118.7 . . ?
C19 C18 C20 118.7(8) . . ?
C17 C18 C19 119.7(8) . . ?
C17 C18 C20 121.6(9) . . ?
C16 C15 C14 120.3(8) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C60 C59 H59 120.1 . . ?
C58 C59 C60 119.9(8) . . ?
C58 C59 H59 120.1 . . ?
O29 C62 C60 114.7(8) . . ?
O30 C62 O29 125.6(8) . . ?
O30 C62 C60 119.7(8) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.8(9) . . ?
C49 C48 H48 119.6 . . ?
N1 C5 H5 118.6 . . ?
N1 C5 C4 122.8(8) . . ?
C4 C5 H5 118.6 . . ?
C50 C49 C53 119.4(8) . . ?
C48 C49 C53 120.7(9) . . ?
C48 C49 C50 119.7(9) . . ?
N2 C10 C9 122.2(9) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
N5 C38 H38 118.5 . . ?
N5 C38 C37 123.0(9) . . ?
C37 C38 H38 118.5 . . ?
C24 C27 H27A 108.7 . . ?
C24 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 C24 114.2(8) . . ?
C28 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C33 C29 C28 120.0(10) . . ?
C30 C29 C33 117.9(9) . . ?
C30 C29 C28 122.1(10) . . ?
C29 C33 H33 119.9 . . ?
C29 C33 C32 120.2(10) . . ?
C32 C33 H33 119.9 . . ?
C36 C35 H35 120.3 . . ?
C36 C35 C34 119.5(10) . . ?
C34 C35 H35 120.3 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(10) . . ?
C31 C30 H30 120.0 . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C8 C7 C6 114.3(8) . . ?
H7A C7 H7B 107.6 . . ?
C6 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
N2 C11 C12 124.0(8) . . ?
N2 C11 H11 118.0 . . ?
C12 C11 H11 118.0 . . ?
C42 C41 C40 124.2(9) . . ?
C45 C41 C42 114.8(9) . . ?
C45 C41 C40 121.0(10) . . ?
C61 C56 C57 119.7(8) . . ?
C61 C56 C55 119.8(8) . . ?
C57 C56 C55 120.4(8) . . ?
N6 C44 H44 118.2 . . ?
N6 C44 C45 123.7(9) . . ?
C45 C44 H44 118.2 . . ?
C35 C36 C39 122.3(9) . . ?
C37 C36 C35 118.1(10) . . ?
C37 C36 C39 119.6(11) . . ?
C43 C42 C41 120.8(9) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C38 C37 H37 120.7 . . ?
C36 C37 C38 118.7(10) . . ?
C36 C37 H37 120.7 . . ?
C36 C39 H39A 108.8 . . ?
C36 C39 H39B 108.8 . . ?
C36 C39 C40 113.7(8) . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 H39A 108.8 . . ?
C40 C39 H39B 108.8 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(9) . . ?
C5 C4 H4 119.7 . . ?
N5 C34 C35 123.9(10) . . ?
N5 C34 H34 118.0 . . ?
C35 C34 H34 118.0 . . ?
C12S N13S C15S 126.6(14) . . ?
C12S N13S C14S 117.6(15) . . ?
C14S N13S C15S 115.0(13) . . ?
C41 C40 C39 114.0(9) . . ?
C41 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
C39 C40 H40A 108.8 . . ?
C39 C40 H40B 108.8 . . ?
H40A C40 H40B 107.6 . . ?
C41 C45 H45 119.9 . . ?
C44 C45 C41 120.3(10) . . ?
C44 C45 H45 119.9 . . ?
O25 C55 C56 114.5(8) . . ?
O26 C55 O25 125.8(8) . . ?
O26 C55 C56 119.7(9) . . ?
C3 C6 C7 115.7(8) . . ?
C3 C6 H6A 108.3 . . ?
C3 C6 H6B 108.3 . . ?
C7 C6 H6A 108.3 . . ?
C7 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
N9 C64 H64A 109.5 . . ?
N9 C64 H64B 109.5 . . ?
N9 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C27 C28 C29 113.8(9) . . ?
C27 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
C29 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
N4 C32 C33 121.1(10) . . ?
N4 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
N3 C22 H22 118.5 . . ?
N3 C22 C23 123.0(11) . . ?
C23 C22 H22 118.5 . . ?
N4 C31 C30 123.5(11) . . ?
N4 C31 H31 118.3 . . ?
C30 C31 H31 118.3 . . ?
C10S N8S C9S 118.2(11) . . ?
C7S N8S C10S 118.7(15) . . ?
C7S N8S C9S 122.9(15) . . ?
C24 C23 C22 120.3(10) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
N3S C4S H4SA 109.5 . . ?
N3S C4S H4SB 109.5 . . ?
N3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
N3S C5S H5SA 109.5 . . ?
N3S C5S H5SB 109.5 . . ?
N3S C5S H5SC 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
N18S C20S H20A 109.5 . . ?
N18S C20S H20B 109.5 . . ?
N18S C20S H20C 109.5 . . ?
H20A C20S H20B 109.5 . . ?
H20A C20S H20C 109.5 . . ?
H20B C20S H20C 109.5 . . ?
N18S C19S H19A 109.5 . . ?
N18S C19S H19B 109.5 . . ?
N18S C19S H19C 109.5 . . ?
H19A C19S H19B 109.5 . . ?
H19A C19S H19C 109.5 . . ?
H19B C19S H19C 109.5 . . ?
N8 C69 H69A 109.5 . . ?
N8 C69 H69B 109.5 . . ?
N8 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N3S C2S H2S 117.2 . . ?
O1S C2S N3S 125.6(16) . . ?
O1S C2S H2S 117.2 . . ?
N18S C17S H17S 118.5 . . ?
O16S C17S N18S 123.0(14) . . ?
O16S C17S H17S 118.5 . . ?
N13S C12S H12S 122.1 . . ?
O11S C12S N13S 115.8(17) . . ?
O11S C12S H12S 122.1 . . ?
N9 C65 H65A 109.5 . . ?
N9 C65 H65B 109.5 . . ?
N9 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N8S C10S H10D 109.5 . . ?
N8S C10S H10E 109.5 . . ?
N8S C10S H10F 109.5 . . ?
H10D C10S H10E 109.5 . . ?
H10D C10S H10F 109.5 . . ?
H10E C10S H10F 109.5 . . ?
N13S C15S H15A 109.5 . . ?
N13S C15S H15B 109.5 . . ?
N13S C15S H15C 109.5 . . ?
H15A C15S H15B 109.5 . . ?
H15A C15S H15C 109.5 . . ?
H15B C15S H15C 109.5 . . ?
N8 C68 H68A 109.5 . . ?
N8 C68 H68B 109.5 . . ?
N8 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N7 C67 H67A 109.5 . . ?
N7 C67 H67B 109.5 . . ?
N7 C67 H67C 109.5 . . ?
C67 N7 H7C 97.9 . . ?
C67 N7 H7D 97.9 . . ?
C67 N7 C66 154(2) . . ?
H7C N7 H7D 103.7 . . ?
C66 N7 H7C 97.9 . . ?
C66 N7 H7D 97.9 . . ?
N13S C14S H14A 109.5 . . ?
N13S C14S H14B 109.5 . . ?
N13S C14S H14C 109.5 . . ?
H14A C14S H14B 109.5 . . ?
H14A C14S H14C 109.5 . . ?
H14B C14S H14C 109.5 . . ?
N8S C7S O6S 123.6(18) . . ?
N8S C7S H7S 118.2 . . ?
O6S C7S H7S 118.2 . . ?
N7 C66 H66A 109.5 . . ?
N7 C66 H66B 109.5 . . ?
N7 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C10T N8T C9T 113(2) . . ?
C7T N8T C10T 124(3) . . ?
C7T N8T C9T 123(3) . . ?
N8T C10T H10A 109.5 . . ?
N8T C10T H10B 109.5 . . ?
N8T C10T H10C 109.5 . . ?
H10A C10T H10B 109.5 . . ?
H10A C10T H10C 109.5 . . ?
H10B C10T H10C 109.5 . . ?
N8T C9T H9TA 109.5 . . ?
N8T C9T H9TB 109.5 . . ?
N8T C9T H9TC 109.5 . . ?
H9TA C9T H9TB 109.5 . . ?
H9TA C9T H9TC 109.5 . . ?
H9TB C9T H9TC 109.5 . . ?
N8T C7T H7T 114.7 . . ?
N8T C7T O6T 131(3) . . ?
O6T C7T H7T 114.7 . . ?

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
Mo5 O20 C53 O19 22.0(11) . . . . ?
Mo5 O20 C53 C49 -158.3(5) . . . . ?
Mo5 O7 C21 O8 6.8(12) 2_566 . . . ?
Mo5 O7 C21 C16 -170.5(5) 2_566 . . . ?
Mo5 N2 C10 C9 -172.8(7) 2_566 . . . ?
Mo5 N2 C11 C12 171.5(7) 2_566 . . . ?
Mo3 O27 C63 O28 8.6(12) 2_566 . . . ?
Mo3 O27 C63 C58 -169.6(6) 2_566 . . . ?
Mo3 O9 C20 O10 11.0(16) . . . . ?
Mo3 O9 C20 C18 -168.8(5) . . . . ?
Mo3 N3 C26 C25 175.3(7) . . . . ?
Mo3 N3 C22 C23 -174.9(8) . . . . ?
Mo4 O28 C63 O27 -9.3(12) 2_566 . . . ?
Mo4 O28 C63 C58 169.0(6) 2_566 . . . ?
Mo4 O16 C46 O15 -8.0(15) . . . . ?
Mo4 O16 C46 C47 169.6(5) . . . . ?
Mo4 N5 C38 C37 -180.0(6) . . . . ?
Mo4 N5 C34 C35 178.2(7) . . . . ?
Mo1 O29 C62 O30 15.8(14) . . . . ?
Mo1 O29 C62 C60 -166.7(6) . . . . ?
Mo1 O17 C54 O18 7.0(12) 2_566 . . . ?
Mo1 O17 C54 C51 -170.4(5) 2_566 . . . ?
Mo1 N6 C43 C42 -175.2(7) 2_566 . . . ?
Mo1 N6 C44 C45 176.9(8) 2_566 . . . ?
Mo2 O6 C13 O5 -22.1(12) . . . . ?
Mo2 O6 C13 C14 160.8(6) . . . . ?
Mo2 O18 C54 O17 -6.0(12) 2_566 . . . ?
Mo2 O18 C54 C51 171.4(5) 2_566 . . . ?
Mo2 N1 C1 C2 -173.1(7) . . . . ?
Mo2 N1 C5 C4 173.9(7) . . . . ?
Mo6 O8 C21 O7 -7.6(12) 2_566 . . . ?
Mo6 O8 C21 C16 169.7(5) 2_566 . . . ?
Mo6 O25 C55 O26 -10.4(16) . . . . ?
Mo6 O25 C55 C56 169.8(6) . . . . ?
Mo6 N4 C32 C33 179.0(8) 2_566 . . . ?
Mo6 N4 C31 C30 -178.5(8) 2_566 . . . ?
O6 C13 C14 C19 177.3(8) . . . . ?
O6 C13 C14 C15 -7.8(13) . . . . ?
O20 C53 C49 C50 6.7(12) . . . . ?
O20 C53 C49 C48 -179.0(7) . . . . ?
O17 C54 C51 C52 1.8(12) . . . . ?
O17 C54 C51 C50 177.9(7) . . . . ?
O18 C54 C51 C52 -175.8(7) . . . . ?
O18 C54 C51 C50 0.3(12) . . . . ?
O16 C46 C47 C52 -7.6(12) . . . . ?
O16 C46 C47 C48 173.1(8) . . . . ?
O19 C53 C49 C50 -173.6(8) . . . . ?
O19 C53 C49 C48 0.7(12) . . . . ?
O9 C20 C18 C19 -173.2(9) . . . . ?
O9 C20 C18 C17 9.3(14) . . . . ?
O5 C13 C14 C19 0.1(13) . . . . ?
O5 C13 C14 C15 174.9(9) . . . . ?
N5 C38 C37 C36 0.6(14) . . . . ?
N6 C43 C42 C41 -2.2(16) . . . . ?
N6 C44 C45 C41 -1.0(17) . . . . ?
O15 C46 C47 C52 170.1(9) . . . . ?
O15 C46 C47 C48 -9.1(13) . . . . ?
N3 C26 C25 C24 1.7(15) . . . . ?
N3 C22 C23 C24 -2.4(16) . . . . ?
O10 C20 C18 C19 6.9(14) . . . . ?
O10 C20 C18 C17 -170.5(9) . . . . ?
N1 C1 C2 C3 -1.4(15) . . . . ?
N1 C5 C4 C3 -0.1(15) . . . . ?
C16 C17 C18 C19 -1.3(14) . . . . ?
C16 C17 C18 C20 176.1(8) . . . . ?
C60 C61 C56 C57 3.8(14) . . . . ?
C60 C61 C56 C55 -179.9(8) . . . . ?
C54 C51 C50 C49 -177.1(8) . . . . ?
C21 C16 C17 C18 -176.2(8) . . . . ?
C21 C16 C15 C14 176.2(8) . . . . ?
C61 C60 C59 C58 2.3(14) . . . . ?
C61 C60 C62 O29 -169.2(8) . . . . ?
C61 C60 C62 O30 8.5(14) . . . . ?
C61 C56 C55 O25 172.6(9) . . . . ?
C61 C56 C55 O26 -7.3(14) . . . . ?
C1 N1 C5 C4 -0.9(14) . . . . ?
C1 C2 C3 C4 0.4(14) . . . . ?
C1 C2 C3 C6 -180.0(9) . . . . ?
C58 C57 C56 C61 -3.5(14) . . . . ?
C58 C57 C56 C55 -179.7(9) . . . . ?
C13 C14 C15 C16 -173.5(8) . . . . ?
C24 C27 C28 C29 52.6(12) . . . . ?
C46 C47 C48 C49 179.9(7) . . . . ?
C57 C58 C63 O28 -176.7(8) . . . . ?
C57 C58 C63 O27 1.7(13) . . . . ?
C57 C58 C59 C60 -2.1(14) . . . . ?
C57 C56 C55 O25 -11.2(13) . . . . ?
C57 C56 C55 O26 168.9(9) . . . . ?
C52 C51 C50 C49 -0.9(13) . . . . ?
C52 C47 C48 C49 0.6(13) . . . . ?
C63 C58 C57 C56 179.4(8) . . . . ?
C63 C58 C59 C60 -178.8(8) . . . . ?
C2 C3 C4 C5 0.3(14) . . . . ?
C2 C3 C6 C7 -129.2(10) . . . . ?
C9 C8 C12 C11 1.8(14) . . . . ?
C9 C8 C7 C6 -135.2(9) . . . . ?
C19 C14 C15 C16 1.3(14) . . . . ?
C51 C52 C47 C46 -178.9(8) . . . . ?
C51 C52 C47 C48 0.3(13) . . . . ?
C51 C50 C49 C53 176.2(7) . . . . ?
C51 C50 C49 C48 1.9(13) . . . . ?
C17 C16 C21 O7 179.7(8) . . . . ?
C17 C16 C21 O8 2.2(12) . . . . ?
C17 C16 C15 C14 -2.4(14) . . . . ?
C8 C9 C10 N2 1.3(14) . . . . ?
C8 C12 C11 N2 1.2(15) . . . . ?
C8 C7 C6 C3 49.7(11) . . . . ?
C47 C52 C51 C54 176.0(8) . . . . ?
C47 C52 C51 C50 -0.2(13) . . . . ?
C47 C48 C49 C53 -176.0(7) . . . . ?
C47 C48 C49 C50 -1.7(13) . . . . ?
C26 N3 C22 C23 5.4(14) . . . . ?
C14 C19 C18 C17 0.3(14) . . . . ?
C14 C19 C18 C20 -177.2(8) . . . . ?
C12 C8 C7 C6 47.3(13) . . . . ?
C25 C24 C27 C28 60.7(12) . . . . ?
C25 C24 C23 C22 -1.2(15) . . . . ?
C43 N6 C44 C45 -0.3(15) . . . . ?
C18 C19 C14 C13 174.7(8) . . . . ?
C18 C19 C14 C15 -0.3(14) . . . . ?
C15 C16 C21 O7 1.2(12) . . . . ?
C15 C16 C21 O8 -176.4(8) . . . . ?
C15 C16 C17 C18 2.4(14) . . . . ?
C59 C60 C61 C56 -3.2(14) . . . . ?
C59 C60 C62 O29 13.3(13) . . . . ?
C59 C60 C62 O30 -169.0(9) . . . . ?
C59 C58 C57 C56 2.7(14) . . . . ?
C59 C58 C63 O28 0.0(13) . . . . ?
C59 C58 C63 O27 178.4(9) . . . . ?
C62 C60 C61 C56 179.2(9) . . . . ?
C62 C60 C59 C58 179.8(9) . . . . ?
C5 N1 C1 C2 1.6(14) . . . . ?
C10 N2 C11 C12 -3.0(14) . . . . ?
C10 C9 C8 C12 -3.0(14) . . . . ?
C10 C9 C8 C7 179.3(9) . . . . ?
C38 N5 C34 C35 -3.5(13) . . . . ?
C27 C24 C25 C26 -178.3(8) . . . . ?
C27 C24 C23 C22 178.7(9) . . . . ?
C29 C33 C32 N4 -2.5(16) . . . . ?
C29 C30 C31 N4 1.4(17) . . . . ?
C33 C29 C30 C31 -2.8(16) . . . . ?
C33 C29 C28 C27 59.8(12) . . . . ?
C35 C36 C37 C38 -1.3(14) . . . . ?
C35 C36 C39 C40 115.1(11) . . . . ?
C30 C29 C33 C32 3.3(16) . . . . ?
C30 C29 C28 C27 -120.4(11) . . . . ?
C7 C8 C12 C11 179.5(9) . . . . ?
C11 N2 C10 C9 1.7(13) . . . . ?
C44 N6 C43 C42 1.9(15) . . . . ?
C36 C35 C34 N5 2.8(15) . . . . ?
C36 C39 C40 C41 -51.8(12) . . . . ?
C42 C41 C40 C39 -44.8(13) . . . . ?
C42 C41 C45 C44 0.7(15) . . . . ?
C37 C36 C39 C40 -62.1(12) . . . . ?
C39 C36 C37 C38 176.0(8) . . . . ?
C4 C3 C6 C7 50.4(13) . . . . ?
C34 N5 C38 C37 1.8(13) . . . . ?
C34 C35 C36 C37 -0.2(14) . . . . ?
C34 C35 C36 C39 -177.5(9) . . . . ?
C40 C41 C42 C43 179.7(9) . . . . ?
C40 C41 C45 C44 -178.2(10) . . . . ?
C45 C41 C42 C43 0.9(14) . . . . ?
C45 C41 C40 C39 134.0(10) . . . . ?
C6 C3 C4 C5 -179.3(9) . . . . ?
C28 C29 C33 C32 -176.8(9) . . . . ?
C28 C29 C30 C31 177.4(10) . . . . ?
C32 N4 C31 C30 -0.5(16) . . . . ?
C22 N3 C26 C25 -5.1(14) . . . . ?
C31 N4 C32 C33 1.1(15) . . . . ?
C23 C24 C25 C26 1.6(14) . . . . ?
C23 C24 C27 C28 -119.2(11) . . . . ?
C4S N3S C2S O1S -173.9(12) . . . . ?
C5S N3S C2S O1S 1.2(18) . . . . ?
C20S N18S C17S O16S 1.5(19) . . . . ?
C19S N18S C17S O16S 177.8(11) . . . . ?
C10S N8S C7S O6S 155.3(19) . . . . ?
C15S N13S C12S O11S 10(2) . . . . ?
C9S N8S C7S O6S -19(3) . . . . ?
C14S N13S C12S O11S 179.3(13) . . . . ?
C10T N8T C7T O6T -155(5) . . . . ?
C9T N8T C7T O6T 21(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.069 0.133 0.755 11.1 0.0 ?
2 0.000 0.500 0.500 537.0 110.1 '2.5 DMF'
3 -0.069 0.867 0.245 11.1 0.0 ?
4 0.271 0.480 0.059 20.5 0.0 ?
5 0.279 0.142 0.341 11.1 0.8 ?
6 0.419 0.500 0.659 23.5 1.9 ?
7 0.581 0.500 0.341 23.5 1.9 ?
8 0.729 0.520 0.941 20.5 0.0 ?
9 0.721 0.858 0.659 11.1 0.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2022-11-03
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.095
_oxdiff_exptl_absorpt_empirical_full_min 0.916
# start Validation Reply Form
_vrf_PLAT910_muv27-bpy-c2        
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         25 Note  
RESPONSE: 
No chemically sensible spicies could be assigned to this
region of electron density
;
_vrf_PLAT973_muv27-bpy-c2        
;
PROBLEM: Check Calcd Positive Resid. Density on       Mo2       1.89 eA-3  
RESPONSE: 
Missing reflexions were masked by the beamstop and
removed from the data
;
####################################################################### 
# 
# 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_MUV27-py-NH2-DCM
_database_code_depnum_ccdc_archive 'CCDC 2258034'
loop_
_audit_author_name
_audit_author_address
'Inigo J. Vitorica Yrezabal'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2023-04-21 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
_audit_creation_date             2022-12-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C110 H92 Mo12 N22 O62, 6(C2 H8 N), 5.764(C1 H2 Cl2), 2(C0.375 H1.499 Cl0.749)'
_chemical_formula_sum            'C128.51 H154.52 Cl13.02 Mo12 N28 O62'
_chemical_formula_weight         4696.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.3279(4)
_cell_length_b                   19.6862(3)
_cell_length_c                   27.2810(10)
_cell_angle_alpha                90
_cell_angle_beta                 109.113(3)
_cell_angle_gamma                90
_cell_volume                     9808.0(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20749
_cell_measurement_temperature    119.6(7)
_cell_measurement_theta_max      19.3930
_cell_measurement_theta_min      2.9560
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.943
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4686
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1428
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            190947
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        20.816
_diffrn_reflns_theta_max         20.816
_diffrn_reflns_theta_min         2.797
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.6(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00  58.00   1.00   20.00    --  -14.73   0.00  60.00  146
  2  ω    -10.00  88.00   1.00   20.00    --   15.67  38.00 -60.00   98
  3  ω     -6.00  84.00   1.00   20.00    --   15.67  57.00 120.00   90
  4  ω      8.00  76.00   1.00   20.00    --   15.67-129.00  65.95   68
  5  ω    -53.00  37.00   1.00   20.00    --   15.67 -57.00 120.00   90
  6  ω    -14.00  42.00   1.00   20.00    --   15.67  77.00-150.00   56
  7  ω    -42.00  46.00   1.00   20.00    --   15.67 -77.00-120.00   88
  8  ω      7.00  74.00   1.00   20.00    --   15.67-126.00 177.00   67
  9  ω     -6.00  84.00   1.00   20.00    --   15.67  57.00  30.00   90
 10  ω    -33.00  15.00   1.00   20.00    --  -14.73 -77.00 -90.00   48
 11  ω    -68.00  -7.00   1.00   20.00    --  -14.73 118.00-143.34   61
 12  ω    -77.00  -9.00   1.00   20.00    --  -14.73 132.00 119.89   68
 13  ω    -73.00  -7.00   1.00   20.00    --  -14.73 126.00-105.00   66
 14  ω    -45.00  42.00   1.00   20.00    --  -14.73  77.00   0.00   87
 15  ω    -91.00 -39.00   1.00   20.00    --  -14.73-178.00 -60.00   52
 16  ω    -57.00  89.00   1.00   20.00    --   15.67   0.00-180.00  146
 17  ω    -57.00   3.00   1.00   20.00    --   15.67   0.00-120.00   60
 18  ω    -57.00  89.00   1.00   20.00    --   15.67   0.00-150.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0107712000
_diffrn_orient_matrix_UB_12      -0.0037992000
_diffrn_orient_matrix_UB_13      -0.0223256000
_diffrn_orient_matrix_UB_21      -0.0372749000
_diffrn_orient_matrix_UB_22      0.0006281000
_diffrn_orient_matrix_UB_23      -0.0159492000
_diffrn_orient_matrix_UB_31      0.0017959000
_diffrn_orient_matrix_UB_32      0.0358271000
_diffrn_orient_matrix_UB_33      -0.0020788000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7146
_reflns_number_total             10244
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.405
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1109
_refine_ls_number_reflns         10244
_refine_ls_number_restraints     734
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0871
_refine_ls_restrained_S_all      1.031
_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)+(0.1197P)²+130.9653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2255
_refine_ls_wR_factor_ref         0.2524
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2-Cl3
 2.916 with sigma of 0.03
 Cl2-C4 = Cl3-C4
 1.771 with sigma of 0.01
 Cl7-Cl8
 2.916 with sigma of 0.03
 Cl7-C5 = Cl8-C5
 1.771 with sigma of 0.01
 Cl5-Cl6
 2.916 with sigma of 0.03
 Cl5-C2 = Cl6-C2
 1.771 with sigma of 0.01
 Cl11-C6 = Cl12-C6
 1.771 with sigma of 0.01
 Cl11-Cl12
 2.916 with sigma of 0.03
 Cl13-C7 = Cl14-C7
 1.771 with sigma of 0.01
 Cl13-Cl14
 2.916 with sigma of 0.03
 Cl15-Cl16
 2.916 with sigma of 0.03
 Cl15-C13 = Cl16-C13
 1.771 with sigma of 0.01
 C3-N2
 1.45 with sigma of 0.02
 N2-C14
 1.45 with sigma of 0.02
 C02W-N02Z \\sim C02X-N02{
 with sigma of 0.04
 Mo03-N010 \\sim Mo03-N0
 with sigma of 0.02
 N010-C02J \\sim N0-C8
 with sigma of 0.02
 N010-C02M \\sim N0-C10
 with sigma of 0.02
 C02J-C02W \\sim C8-C02X
 with sigma of 0.02
 C02J-C16 \\sim C8-C16A
 with sigma of 0.04
 C02M-C16 \\sim C10-C16A
 with sigma of 0.04
 C02M-C033 \\sim C10-C0
 with sigma of 0.02
 C02W-C16 \\sim C02X-C16A
 with sigma of 0.02
 N02Z-C033 \\sim N02{-C0
 with sigma of 0.04
 N02Z-C16 \\sim N02{-C16A
 with sigma of 0.02
 C033-C16 \\sim C0-C16A
 with sigma of 0.02
 C02W-C033 \\sim C02X-C0
 with sigma of 0.04
 Mo03-C02J \\sim Mo03-C8
 with sigma of 0.04
 Mo03-C02M \\sim Mo03-C10
 with sigma of 0.04
 N010-C02W \\sim N0-C02X
 with sigma of 0.04
 N010-C033 \\sim N0-C0
 with sigma of 0.04
 C02J-C02M \\sim C8-C10
 with sigma of 0.04
 N1-C19 \\sim N1-C1A
 with sigma of 0.02
 N4-C12 \\sim N4-C17
 with sigma of 0.02
 Mo05-N01D \\sim Mo05-N01E
 with sigma of 0.02
 C02D-C030 \\sim C02E-C21
 with sigma of 0.04
 C034-C02V \\sim C1B-C1C
 with sigma of 0.04
 N02G-C02D \\sim N02H-C02E
 with sigma of 0.02
 C02V-N01D \\sim C1C-N01E
 with sigma of 0.04
 C02D-C02V \\sim C02E-C1C
 with sigma of 0.02
 C034-N01D \\sim C1B-N01E
 with sigma of 0.04
 C02D-C02Y \\sim C02E-C02Z
 with sigma of 0.04
 C02V-C02Y \\sim C1C-C02Z
 with sigma of 0.02
 C02Y-N01D \\sim C02Z-N01E
 with sigma of 0.02
 C02Y-C030 \\sim C02Z-C21
 with sigma of 0.04
 N01D-C030 \\sim N01E-C21
 with sigma of 0.02
 Mo05-C02Y \\sim Mo05-C02Z
 with sigma of 0.04
 Mo05-C030 \\sim Mo05-C21
 with sigma of 0.04
 C034-C02D \\sim C1B-C02E
 with sigma of 0.02
 N02G-C034 \\sim N02H-C1B
 with sigma of 0.04
 N02G-C02V \\sim N02H-C1C
 with sigma of 0.04
 C034-C030 \\sim C1B-C21
 with sigma of 0.02
 N2-C14 \\sim N2A-C14A
 with sigma of 0.02
 C3-C14 \\sim C3A-C14A
 with sigma of 0.04
 C3-N2 \\sim C3A-N2A
 with sigma of 0.02
3. Restrained planarity
 N02Z, C16, C033, C02M, N010, C02J, C02W
 with sigma of 0.1
 C11, O3, N4, C12, C17
 with sigma of 0.1
 C18, O2, N1, C19, C1A
 with sigma of 0.1
 C21, N01E, C02Z, C1C, C02E, C1B, N02H
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N010 \\sim C02J \\sim C02M \\sim C02W \\sim N02Z \\sim C033 \\sim C16 \\sim N0
\\sim C8 \\sim C10 \\sim C02X \\sim N02{ \\sim C0 \\sim C16A: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C18 \\sim O2 \\sim N1 \\sim C19 \\sim C1A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C11 \\sim O3 \\sim N4 \\sim C12 \\sim C17: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C11 \\sim O3 \\sim N4 \\sim C12 \\sim C17 \\sim C18 \\sim O2 \\sim N1 \\sim C19
\\sim C1A: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 2A
N02G \\sim C034 \\sim C02D \\sim C02V \\sim C02Y \\sim N01D \\sim C030 \\sim
N01E \\sim C21 \\sim C1B \\sim C02E \\sim N02H \\sim C1C \\sim C02Z: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
Cl2 \\sim Cl3 \\sim C4: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cl7 \\sim Cl8 \\sim C5: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cl5 \\sim Cl6 \\sim C2 \\sim Cl7 \\sim Cl8 \\sim C5: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
Cl3 \\sim C4 \\sim Cl2: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
Cl5 \\sim Cl6 \\sim C2: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cl11 \\sim Cl12 \\sim C6: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cl12 \\sim C6 \\sim Cl11: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004 within 2A
Cl13 \\sim C7 \\sim Cl14 \\sim Cl3 \\sim C4 \\sim Cl2: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
Cl13 \\sim Cl14 \\sim C7: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cl15 \\sim Cl16 \\sim C13: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C14A \\sim N2A \\sim C3A \\sim C14 \\sim C3 \\sim N2: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
5. Rigid body (RIGU) restrains
 N010, C02J, C02M, C02W, N02Z, C033, C16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N0, C8, C10, C02X, N02{, C0, C16A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C11, O3, N4, C12, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C18, O2, N1, C19, C1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N02H, C1B, C02E, C1C, C02Z, N01E, C21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N02G, C034, C02D, C02V, C02Y, N01D, C030
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl2, Cl3, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl5, Cl6, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl7, Cl8, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl11, Cl12, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl13, Cl14, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N014, C02S, C02Q, C02N, C02P, C02K, N02E
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 Cl15, Cl16, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3A, N2A, C14A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3, N2, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(N0)=Sof(C8)=Sof(H8)=Sof(C10)=Sof(H10)=Sof(C02X)=Sof(H02X)=Sof(N02{)=
 Sof(H02R)=Sof(H02T)=Sof(C0)=Sof(H0)=Sof(C16A)=1-FVAR(1)
 Sof(N010)=Sof(C02J)=Sof(H02K)=Sof(C02M)=Sof(H02M)=Sof(C02W)=Sof(H02W)=
 Sof(N02Z)=Sof(H02N)=Sof(H02O)=Sof(C033)=Sof(H033)=Sof(C16)=FVAR(1)
 Sof(C18)=Sof(H18)=Sof(O2)=Sof(N1)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(H13A)=Sof(H13B)=1-FVAR(2)
 Sof(Cl15)=Sof(Cl16)=Sof(C13)=0.5*(1-FVAR(3))
 Sof(C11)=Sof(H11)=Sof(O3)=Sof(N4)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(2)
 Sof(C21)=Sof(H21)=Sof(N01E)=Sof(C02Z)=Sof(H02Z)=Sof(C1C)=Sof(H1C)=Sof(C02E)=
 Sof(C1B)=Sof(H1B)=Sof(N02H)=Sof(H02U)=Sof(H02)=1-FVAR(3)
 Sof(N02G)=Sof(H02H)=Sof(H02I)=Sof(C034)=Sof(H034)=Sof(C02D)=Sof(C02V)=
 Sof(H02V)=Sof(C02Y)=Sof(H02Y)=Sof(N01D)=Sof(C030)=Sof(H030)=FVAR(3)
 Sof(Cl7)=Sof(Cl8)=Sof(C5)=Sof(H5A)=Sof(H5B)=1-FVAR(4)
 Sof(Cl5)=Sof(Cl6)=Sof(C2)=Sof(H2C)=Sof(H2D)=FVAR(4)
 Sof(Cl13)=Sof(Cl14)=Sof(C7)=Sof(H7A)=Sof(H7B)=1-FVAR(5)
 Sof(Cl2)=Sof(Cl3)=Sof(C4)=Sof(H4A)=Sof(H4B)=FVAR(5)
 Sof(Cl11)=Sof(Cl12)=Sof(C6)=Sof(H6A)=Sof(H6B)=FVAR(6)
 Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(N2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=
 Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(7)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(N2)=Sof(H2A)=Sof(H2B)=Sof(C14)=
 Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(7)
7.a Riding coordinates:
 N01U(H01A,H01B), N022(H02A,H02B)
7.b Free rotating group:
 C11(O3,N4,C12,C17), C18(O2,N1,C19,C1A), Cl2(Cl3,C4), Cl5(Cl6,C2), Cl7(Cl8,C5),
  Cl11(Cl12,C6), Cl13(Cl14,C7), Cl15(Cl16,C13)
7.c Rotating group:
 N02E(H02E,H02F), N02G(H02H,H02I), N02Z(H02N,H02O), N02{(H02R,H02T), N02H(H02U,
 H02)
7.d Secondary CH2 refined with riding coordinates:
 N029(H1,H), N02L(H2,HA), C4(H4A,H4B), C2(H2C,H2D), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C13(H13A,H13B), N2(H2A,H2B), N2A(H2AA,H2AB)
7.e Me refined with riding coordinates:
 C1(H1A,H1D,H1E), C037(H03D,H03E,H03F), C03A(H03G,H03H,H03I), C03D(H03A,H03B,
 H03C), C12(H12A,H12B,H12C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C1A(H1AA,
 H1AB,H1AC), C3(H3A,H3B,H3C), C14(H14A,H14B,H14C), C14A(H14D,H14E,H14F),
 C3A(H3AA,H3AB,H3AC)
7.f Aromatic/amide H refined with riding coordinates:
 C01E(H01E), C01F(H01F), C01G(H01G), C01I(H01I), C01Q(H01Q), C01R(H01R),
 C01S(H01S), C01X(H01X), C024(H024), C027(H027), C02A(H02C), C02B(H02D),
 C02F(H02G), C02H(H02J), C01V(H01V), C01P(H01P), C026(H026), C02J(H02K),
 C02K(H02L), C02M(H02M), C02P(H02P), C02Q(H02Q), C02S(H02S), C02W(H02W),
 C033(H033), C034(H034), C02V(H02V), C02Y(H02Y), C030(H030), C8(H8), C10(H10),
 C02X(H02X), C0(H0), C11(H11), C18(H18), C21(H21), C02Z(H02Z), C1C(H1C),
 C1B(H1B)
7.g Fitted hexagon refined as free rotating group:
 C02H(C028,C01V,C01P,N013,C026), C034(C02D,C02V,C02Y,N01D,C030), C21(N01E,C02Z,
 C1C,C02E,C1B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo01 Mo 0.22311(7) 0.73120(6) 0.29476(6) 0.0525(4) Uani 1 1 d . . . . .
Mo02 Mo 0.13782(7) 0.68050(7) 0.33945(6) 0.0571(5) Uani 1 1 d . . . . .
Mo03 Mo 0.75286(7) 0.34485(7) 0.34735(6) 0.0564(5) Uani 1 1 d D . . . .
Mo04 Mo 0.25637(7) 0.18736(7) 0.53936(6) 0.0595(5) Uani 1 1 d . . . . .
Mo05 Mo 0.37344(7) 0.13099(7) 0.53571(6) 0.0630(5) Uani 1 1 d D . . . .
Mo06 Mo 0.72382(8) 0.45872(7) 0.30071(6) 0.0655(5) Uani 1 1 d . . . . .
O008 O 0.7061(5) 0.2381(5) 0.6234(4) 0.053(3) Uani 1 1 d . . . . .
O009 O 0.3282(5) 0.7098(5) 0.2946(4) 0.058(3) Uani 1 1 d . . . . .
O00A O 0.2310(5) 0.4924(5) 0.6206(4) 0.056(3) Uani 1 1 d . . . . .
O00B O 0.7161(6) 0.2887(5) 0.3992(4) 0.063(3) Uani 1 1 d . . . . .
O00C O 0.7826(6) 0.2822(5) 0.5860(4) 0.057(3) Uani 1 1 d . . . . .
O00D O 0.1419(6) 0.6009(5) 0.3911(4) 0.063(3) Uani 1 1 d . . . . .
O00E O 0.2258(5) 0.6441(5) 0.3304(4) 0.058(3) Uani 1 1 d . . . . .
O00F O 0.1497(5) 0.7728(5) 0.3194(4) 0.064(3) Uani 1 1 d . . . . .
O00G O 0.6686(6) 0.7471(5) 0.3955(4) 0.061(3) Uani 1 1 d . . . . .
O00H O 0.6015(6) 0.2670(6) 0.3489(5) 0.067(3) Uani 1 1 d . . . . .
O00I O 0.3157(5) 0.1163(5) 0.5808(4) 0.064(3) Uani 1 1 d . . . . .
O00J O 0.2058(6) 0.5931(6) 0.5787(4) 0.066(3) Uani 1 1 d . . . . .
O00K O 0.2075(6) 0.2839(5) 0.5236(5) 0.068(3) Uani 1 1 d . . . . .
O00L O 0.3255(6) 0.2157(5) 0.5056(4) 0.068(3) Uani 1 1 d . . . . .
O00M O 0.5666(5) 0.7969(5) 0.3990(4) 0.064(3) Uani 1 1 d . . . . .
O00N O 0.6687(5) 0.4053(5) 0.3350(5) 0.071(3) Uani 1 1 d . . . . .
O00O O 0.1790(6) 0.7142(5) 0.2312(4) 0.068(3) Uani 1 1 d . . . . .
O00P O 0.8141(6) 0.4093(5) 0.3276(5) 0.067(3) Uani 1 1 d . . . . .
O00Q O 0.6510(6) 0.5388(5) 0.2969(5) 0.077(4) Uani 1 1 d . . . . .
O00R O 0.1909(5) 0.1440(5) 0.4939(5) 0.075(4) Uani 1 1 d . . . . .
O00S O 0.1792(6) 0.2844(5) 0.4368(5) 0.068(3) Uani 1 1 d . . . . .
O00T O 0.4200(7) 0.1865(6) 0.4316(5) 0.078(3) Uani 1 1 d . . . . .
O00U O 0.4648(6) 0.1617(6) 0.5172(6) 0.076(4) Uani 1 1 d . . . . .
O00V O 0.3422(6) 0.0740(5) 0.4873(4) 0.070(3) Uani 1 1 d . . . . .
O00W O 0.3166(6) 0.6136(6) 0.2507(5) 0.077(4) Uani 1 1 d . . . . .
O00X O 0.7281(6) 0.2875(5) 0.2988(4) 0.071(3) Uani 1 1 d . . . . .
O00Y O 0.0688(6) 0.6492(6) 0.2886(5) 0.078(4) Uani 1 1 d . . . . .
N00Z N 0.7903(8) 0.5405(6) 0.2844(6) 0.064(4) Uani 1 1 d . . . . .
N010 N 0.8556(13) 0.293(2) 0.394(3) 0.078(7) Uani 0.369(14) 1 d D U P A 1
O011 O 0.5430(6) 0.4868(6) 0.2600(6) 0.102(5) Uani 1 1 d . . . . .
O012 O 0.1308(9) 0.5098(6) 0.3436(6) 0.102(5) Uani 1 1 d . . . . .
N014 N 0.1974(7) 0.1864(8) 0.5935(6) 0.081(4) Uani 1 1 d . . . . .
C015 C 0.7202(9) 0.2544(8) 0.5842(7) 0.053(4) Uani 1 1 d . . . . .
O1 O 0.6930(8) 0.4376(6) 0.2374(5) 0.104(5) Uani 1 1 d . . . . .
C017 C 0.6672(9) 0.2413(8) 0.5322(7) 0.061(5) Uani 1 1 d . . . . .
C018 C 0.2121(7) 0.5288(8) 0.5800(8) 0.053(4) Uani 1 1 d . . . . .
C01B C 0.6491(9) 0.2694(8) 0.3916(8) 0.059(5) Uani 1 1 d . . . . .
C01C C 0.1931(8) 0.4934(7) 0.5286(7) 0.049(4) Uani 1 1 d . . . . .
C01E C 0.1742(7) 0.5294(8) 0.4819(7) 0.054(5) Uani 1 1 d . . . . .
H01E H 0.171171 0.577572 0.482379 0.065 Uiso 1 1 calc R U . . .
C01F C 0.1635(8) 0.4256(8) 0.4337(7) 0.054(4) Uani 1 1 d . . . . .
H01F H 0.153294 0.402530 0.401504 0.065 Uiso 1 1 calc R U . . .
C01G C 0.6821(9) 0.2583(8) 0.4883(7) 0.061(5) Uani 1 1 d . . . . .
H01G H 0.728701 0.277137 0.491847 0.073 Uiso 1 1 calc R U . . .
C01H C 0.5547(8) 0.7007(8) 0.3458(6) 0.056(4) Uani 1 1 d . . . . .
C01I C 0.1978(7) 0.4230(8) 0.5263(7) 0.054(4) Uani 1 1 d . . . . .
H01I H 0.212126 0.397769 0.557764 0.064 Uiso 1 1 calc R U . . .
C01J C 0.1597(8) 0.4960(8) 0.4353(6) 0.049(4) Uani 1 1 d . . . . .
C01K C 0.1826(8) 0.3889(8) 0.4804(7) 0.057(4) Uani 1 1 d . . . . .
C01L C 0.4695(9) 0.1834(9) 0.4758(8) 0.065(5) Uani 1 1 d . . . . .
C01M C 0.1424(9) 0.5372(9) 0.3849(7) 0.060(5) Uani 1 1 d . . . . .
C01N C 0.5452(9) 0.5961(8) 0.2964(7) 0.067(5) Uani 1 1 d . . . . .
C01O C 0.3539(9) 0.6587(8) 0.2784(7) 0.054(4) Uani 1 1 d . . . . .
C01Q C 0.4789(9) 0.7048(8) 0.3283(6) 0.059(4) Uani 1 1 d . . . . .
H01Q H 0.455805 0.742171 0.338687 0.070 Uiso 1 1 calc R U . . .
C01R C 0.5625(9) 0.2256(8) 0.4346(7) 0.064(5) Uani 1 1 d . . . . .
H01R H 0.526760 0.220851 0.401275 0.076 Uiso 1 1 calc R U . . .
C01S C 0.4702(8) 0.6013(9) 0.2804(7) 0.066(5) Uani 1 1 d . . . . .
H01S H 0.441060 0.567464 0.258262 0.079 Uiso 1 1 calc R U . . .
C01T C 0.6336(9) 0.2497(8) 0.4394(7) 0.056(4) Uani 1 1 d . . . . .
N01U N 0.2977(9) 1.0297(7) 0.2356(6) 0.086(5) Uani 1 1 d . . . . .
H01A H 0.309838 1.025557 0.207318 0.104 Uiso 1 1 d R U . . .
H01B H 0.258078 1.054997 0.228818 0.104 Uiso 1 1 d R U . . .
C01W C 0.6008(10) 0.7520(8) 0.3833(7) 0.059(5) Uani 1 1 d . . . . .
C01X C 0.5975(8) 0.2160(8) 0.5277(7) 0.060(4) Uani 1 1 d . . . . .
H01X H 0.585911 0.203822 0.557803 0.072 Uiso 1 1 calc R U . . .
C01Y C 0.1913(9) 0.3136(8) 0.4793(8) 0.062(5) Uani 1 1 d . . . . .
C01Z C 0.4363(8) 0.6556(8) 0.2961(7) 0.057(4) Uani 1 1 d . . . . .
C021 C 0.8754(11) 0.6335(11) 0.2516(8) 0.089(6) Uani 1 1 d . . . . .
N022 N 0.9178(9) 0.6797(9) 0.2379(7) 0.107(6) Uani 1 1 d . . . . .
H02A H 0.897743 0.690832 0.205024 0.129 Uiso 1 1 d R U . . .
H02B H 0.960223 0.658492 0.248275 0.129 Uiso 1 1 d R U . . .
C023 C 0.5452(9) 0.2090(8) 0.4785(8) 0.065(5) Uani 1 1 d . . . . .
C024 C 0.5887(9) 0.6461(8) 0.3303(7) 0.067(5) Uani 1 1 d . . . . .
H024 H 0.640555 0.642437 0.342377 0.080 Uiso 1 1 calc R U . . .
C025 C 0.5826(11) 0.5353(9) 0.2831(8) 0.080(6) Uani 1 1 d . . . . .
C027 C 0.8660(11) 0.5423(9) 0.3059(8) 0.084(6) Uani 1 1 d . . . . .
H027 H 0.889535 0.512067 0.333465 0.101 Uiso 1 1 calc R U . . .
N029 N 0.5173(11) 0.3825(10) 0.3173(8) 0.115(6) Uiso 1 1 d . . . . .
H1 H 0.525393 0.413600 0.295140 0.139 Uiso 1 1 calc R U . . .
H H 0.554493 0.351880 0.324012 0.139 Uiso 1 1 calc R U . . .
C02A C 0.7610(11) 0.5828(11) 0.2479(8) 0.088(6) Uani 1 1 d . . . . .
H02C H 0.709374 0.581384 0.231569 0.106 Uiso 1 1 calc R U . . .
C02B C 0.9064(10) 0.5848(11) 0.2893(8) 0.096(7) Uani 1 1 d . . . . .
H02D H 0.958269 0.582050 0.303652 0.116 Uiso 1 1 calc R U . . .
N02E N 0.0834(13) 0.1692(11) 0.7032(9) 0.135(6) Uani 1 1 d . . . . .
H02E H 0.042348 0.146304 0.688927 0.161 Uiso 1 1 d R U . . .
H02F H 0.109880 0.146274 0.730893 0.161 Uiso 1 1 d R U . . .
C02F C 0.8009(12) 0.6306(11) 0.2312(8) 0.092(6) Uani 1 1 d . . . . .
H02G H 0.775790 0.661983 0.204969 0.110 Uiso 1 1 calc R U . . .
N02G N 0.5669(12) -0.1070(11) 0.6689(12) 0.102(7) Uani 0.733(12) 1 d D U P B 1
H02H H 0.597570 -0.125414 0.654554 0.122 Uiso 0.733(12) 1 d R U P B 1
H02I H 0.592061 -0.095349 0.701328 0.122 Uiso 0.733(12) 1 d R U P B 1
C02H C 0.3137(7) 0.9082(6) 0.2360(5) 0.103(7) Uani 1 1 d G . . . .
H02J H 0.344517 0.913775 0.215414 0.124 Uiso 1 1 calc R U . . .
C028 C 0.2826(7) 0.9648(4) 0.2511(5) 0.069(5) Uani 1 1 d G . . . .
C01V C 0.2374(6) 0.9567(4) 0.2813(5) 0.069(5) Uani 1 1 d G . . . .
H01V H 0.216153 0.995306 0.291590 0.083 Uiso 1 1 calc R U . . .
C01P C 0.2233(6) 0.8921(5) 0.2962(4) 0.062(5) Uani 1 1 d G . . . .
H01P H 0.192486 0.886530 0.316837 0.074 Uiso 1 1 calc R U . . .
N013 N 0.2544(6) 0.8355(4) 0.2811(4) 0.062(4) Uani 1 1 d G . . . .
C026 C 0.2996(7) 0.8436(4) 0.2510(5) 0.087(6) Uani 1 1 d G . . . .
H026 H 0.320849 0.804996 0.240661 0.104 Uiso 1 1 calc R U . . .
C02J C 0.9188(16) 0.3279(19) 0.413(2) 0.084(7) Uani 0.369(14) 1 d D U P A 1
H02K H 0.918660 0.374880 0.405182 0.101 Uiso 0.369(14) 1 calc R U P A 1
C02K C 0.1643(12) 0.1278(11) 0.5991(9) 0.105(6) Uani 1 1 d . . . . .
H02L H 0.168088 0.089980 0.578548 0.127 Uiso 1 1 calc R U . . .
N02L N 0.2717(13) 0.2006(12) 0.3999(9) 0.142(8) Uiso 1 1 d . . . . .
H2 H 0.250844 0.215787 0.423337 0.171 Uiso 1 1 calc R U . . .
HA H 0.319852 0.192276 0.417225 0.171 Uiso 1 1 calc R U . . .
C02M C 0.8569(17) 0.2329(18) 0.4164(19) 0.086(7) Uani 0.369(14) 1 d D U P A 1
H02M H 0.812037 0.208789 0.408890 0.103 Uiso 0.369(14) 1 calc R U P A 1
C02N C 0.1180(12) 0.1733(13) 0.6672(10) 0.109(5) Uani 1 1 d . . . . .
C02P C 0.1246(15) 0.1197(14) 0.6339(11) 0.130(8) Uani 1 1 d . . . . .
H02P H 0.101637 0.077333 0.635103 0.155 Uiso 1 1 calc R U . . .
C02Q C 0.1509(13) 0.2334(13) 0.6597(10) 0.122(7) Uani 1 1 d . . . . .
H02Q H 0.147441 0.272580 0.679149 0.146 Uiso 1 1 calc R U . . .
C02S C 0.1892(13) 0.2375(12) 0.6239(10) 0.115(7) Uani 1 1 d . . . . .
H02S H 0.211163 0.279811 0.620969 0.138 Uiso 1 1 calc R U . . .
C02W C 0.9831(18) 0.2997(18) 0.4436(19) 0.092(7) Uani 0.369(14) 1 d D U P A 1
H02W H 1.027763 0.324127 0.450901 0.110 Uiso 0.369(14) 1 calc R U P A 1
N02Z N 1.0459(18) 0.208(2) 0.4963(19) 0.115(14) Uani 0.369(14) 1 d D U P A 1
H02N H 1.034130 0.178877 0.516659 0.139 Uiso 0.369(14) 1 d R U P A 1
H02O H 1.069086 0.186944 0.477939 0.139 Uiso 0.369(14) 1 d R U P A 1
C1 C 0.5277(18) 0.4203(17) 0.3685(13) 0.181(13) Uiso 1 1 d . . . . .
H1A H 0.576569 0.440747 0.380756 0.272 Uiso 1 1 calc R U . . .
H1D H 0.490551 0.456004 0.362861 0.272 Uiso 1 1 calc R U . . .
H1E H 0.522514 0.388214 0.394573 0.272 Uiso 1 1 calc R U . . .
C033 C 0.9187(17) 0.2034(18) 0.4497(16) 0.088(7) Uani 0.369(14) 1 d D U P A 1
H033 H 0.916309 0.159347 0.463238 0.105 Uiso 0.369(14) 1 calc R U P A 1
C034 C 0.4994(10) -0.0070(9) 0.6665(5) 0.098(5) Uani 0.733(12) 1 d DG U P B 1
H034 H 0.501953 -0.015768 0.701269 0.117 Uiso 0.733(12) 1 calc R U P B 1
C02D C 0.5375(9) -0.0480(7) 0.6426(7) 0.092(5) Uani 0.733(12) 1 d DG U P B 1
C02V C 0.5337(9) -0.0353(7) 0.5917(7) 0.096(5) Uani 0.733(12) 1 d DG U P B 1
H02V H 0.559729 -0.063295 0.575390 0.115 Uiso 0.733(12) 1 calc R U P B 1
C02Y C 0.4918(9) 0.0186(8) 0.5646(5) 0.090(5) Uani 0.733(12) 1 d DG U P B 1
H02Y H 0.489191 0.027304 0.529816 0.108 Uiso 0.733(12) 1 calc R U P B 1
N01D N 0.4537(8) 0.0596(6) 0.5885(6) 0.082(4) Uani 0.733(12) 1 d DG U P B 1
C030 C 0.4575(8) 0.0468(8) 0.6394(6) 0.091(5) Uani 0.733(12) 1 d DG U P B 1
H030 H 0.431414 0.074833 0.655694 0.109 Uiso 0.733(12) 1 calc R U P B 1
C037 C 0.266(2) 0.2502(19) 0.3631(15) 0.208(16) Uiso 1 1 d . . . . .
H03D H 0.290406 0.291634 0.380043 0.311 Uiso 1 1 calc R U . . .
H03E H 0.289141 0.234306 0.338167 0.311 Uiso 1 1 calc R U . . .
H03F H 0.214114 0.259867 0.344813 0.311 Uiso 1 1 calc R U . . .
C03A C 0.2343(19) 0.1346(18) 0.3755(14) 0.194(14) Uiso 1 1 d . . . . .
H03G H 0.239440 0.100637 0.402678 0.291 Uiso 1 1 calc R U . . .
H03H H 0.182223 0.143280 0.357356 0.291 Uiso 1 1 calc R U . . .
H03I H 0.257250 0.117719 0.350711 0.291 Uiso 1 1 calc R U . . .
C03D C 0.450(2) 0.3455(18) 0.2876(14) 0.203(15) Uiso 1 1 d . . . . .
H03A H 0.456577 0.325686 0.256491 0.305 Uiso 1 1 calc R U . . .
H03B H 0.440596 0.309318 0.309239 0.305 Uiso 1 1 calc R U . . .
H03C H 0.408633 0.377109 0.277527 0.305 Uiso 1 1 calc R U . . .
C16 C 0.9824(17) 0.2370(17) 0.4631(13) 0.091(6) Uani 0.369(14) 1 d D U P A 1
N0 N 0.8583(9) 0.2925(13) 0.3866(17) 0.074(6) Uani 0.631(14) 1 d D U P A 2
C8 C 0.9223(12) 0.3212(12) 0.3880(13) 0.079(6) Uani 0.631(14) 1 d D U P A 2
H8 H 0.921736 0.367596 0.378217 0.095 Uiso 0.631(14) 1 calc R U P A 2
C10 C 0.8619(12) 0.2252(12) 0.3936(13) 0.082(6) Uani 0.631(14) 1 d D U P A 2
H10 H 0.817703 0.201420 0.390087 0.099 Uiso 0.631(14) 1 calc R U P A 2
C02X C 0.9876(13) 0.2878(12) 0.4027(14) 0.079(6) Uani 0.631(14) 1 d D U P A 2
H02X H 1.031957 0.312017 0.407938 0.095 Uiso 0.631(14) 1 calc R U P A 2
N02{ N 1.0524(12) 0.1833(13) 0.4202(15) 0.130(11) Uani 0.631(14) 1 d D U P A 2
H02R H 1.045361 0.140966 0.428552 0.156 Uiso 0.631(14) 1 d R U P A 2
H02T H 1.065881 0.182641 0.392184 0.156 Uiso 0.631(14) 1 d R U P A 2
C0 C 0.9253(13) 0.1886(13) 0.4057(15) 0.089(6) Uani 0.631(14) 1 d D U P A 2
H0 H 0.924656 0.141013 0.411171 0.107 Uiso 0.631(14) 1 calc R U P A 2
C16A C 0.9887(13) 0.2201(13) 0.4098(14) 0.089(6) Uani 0.631(14) 1 d D U P A 2
C11 C 0.024(3) 0.685(3) 0.396(2) 0.115(12) Uiso 0.251(12) 1 d G U P C 1
H11 H -0.010838 0.668715 0.364519 0.138 Uiso 0.251(12) 1 calc R U P C 1
O3 O 0.066(4) 0.730(3) 0.392(2) 0.117(11) Uiso 0.251(12) 1 d G U P C 1
N4 N 0.023(3) 0.655(3) 0.441(2) 0.167(18) Uiso 0.251(12) 1 d DG U P C 1
C12 C -0.029(5) 0.602(4) 0.441(4) 0.20(4) Uiso 0.251(12) 1 d DG U P C 1
H12A H -0.021031 0.587531 0.477034 0.303 Uiso 0.251(12) 1 calc R U P C 1
H12B H -0.078992 0.619150 0.425971 0.303 Uiso 0.251(12) 1 calc R U P C 1
H12C H -0.021683 0.563150 0.420924 0.303 Uiso 0.251(12) 1 calc R U P C 1
C17 C 0.074(6) 0.677(5) 0.490(2) 0.19(3) Uiso 0.251(12) 1 d DG U P C 1
H17A H 0.065572 0.650479 0.518462 0.288 Uiso 0.251(12) 1 calc R U P C 1
H17B H 0.124291 0.669279 0.490708 0.288 Uiso 0.251(12) 1 calc R U P C 1
H17C H 0.066900 0.725219 0.495715 0.288 Uiso 0.251(12) 1 calc R U P C 1
C18 C 0.0706(11) 0.7735(9) 0.3961(8) 0.130(9) Uiso 0.749(12) 1 d G U P C 2
H18 H 0.095670 0.809494 0.385879 0.156 Uiso 0.749(12) 1 calc R U P C 2
O2 O 0.0650(12) 0.7198(10) 0.3726(7) 0.100(6) Uiso 0.749(12) 1 d G U P C 2
N1 N 0.0440(12) 0.7863(11) 0.4358(8) 0.178(11) Uiso 0.749(12) 1 d DG U P C 2
C19 C 0.053(2) 0.8519(14) 0.4614(14) 0.29(3) Uiso 0.749(12) 1 d DG U P C 2
H19A H 0.030631 0.851012 0.488635 0.441 Uiso 0.749(12) 1 calc R U P C 2
H19B H 0.105729 0.861841 0.476855 0.441 Uiso 0.749(12) 1 calc R U P C 2
H19C H 0.030108 0.887154 0.435971 0.441 Uiso 0.749(12) 1 calc R U P C 2
C1A C 0.005(2) 0.7338(17) 0.4537(12) 0.191(15) Uiso 0.749(12) 1 d DG U P C 2
H1AA H -0.010084 0.751636 0.482159 0.286 Uiso 0.749(12) 1 calc R U P C 2
H1AB H -0.038397 0.719871 0.425029 0.286 Uiso 0.749(12) 1 calc R U P C 2
H1AC H 0.037217 0.694539 0.465912 0.286 Uiso 0.749(12) 1 calc R U P C 2
C21 C 0.5275(18) 0.0712(14) 0.6079(17) 0.091(6) Uani 0.267(12) 1 d DG U P B 2
H21 H 0.545224 0.116138 0.607414 0.109 Uiso 0.267(12) 1 calc R U P B 2
N01E N 0.4550(17) 0.0558(14) 0.5803(15) 0.087(6) Uani 0.267(12) 1 d DG U P B 2
C02Z C 0.4290(16) -0.0099(16) 0.5810(17) 0.094(6) Uani 0.267(12) 1 d DG U P B 2
H02Z H 0.379481 -0.020449 0.562137 0.113 Uiso 0.267(12) 1 calc R U P B 2
C1C C 0.476(2) -0.0602(14) 0.6093(18) 0.098(6) Uani 0.267(12) 1 d DG U P B 2
H1C H 0.457852 -0.105126 0.609830 0.118 Uiso 0.267(12) 1 calc R U P B 2
C02E C 0.5481(19) -0.0448(16) 0.6370(15) 0.095(6) Uani 0.267(12) 1 d DG U P B 2
C1B C 0.5740(15) 0.0209(18) 0.6362(16) 0.098(6) Uani 0.267(12) 1 d DG U P B 2
H1B H 0.623598 0.031459 0.655108 0.117 Uiso 0.267(12) 1 calc R U P B 2
N02H N 0.599(3) -0.092(2) 0.665(2) 0.101(12) Uani 0.267(12) 1 d D U P B 2
H02U H 0.584233 -0.109676 0.689915 0.121 Uiso 0.267(12) 1 d R U P B 2
H02 H 0.603136 -0.124265 0.644123 0.121 Uiso 0.267(12) 1 d R U P B 2
Cl2 Cl 0.6716(7) 0.0980(7) 0.3937(6) 0.145(6) Uiso 0.553(13) 1 d DG U P D 2
Cl3 Cl 0.8120(7) 0.0429(8) 0.3945(7) 0.177(7) Uiso 0.553(13) 1 d DG U P D 2
C4 C 0.7161(8) 0.0317(14) 0.3712(15) 0.141(15) Uiso 0.553(13) 1 d DG U P D 2
H4A H 0.703441 -0.012569 0.383253 0.169 Uiso 0.553(13) 1 calc R U P D 2
H4B H 0.698690 0.031449 0.332839 0.169 Uiso 0.553(13) 1 calc R U P D 2
Cl5 Cl 0.9721(16) -0.0218(14) 0.5360(10) 0.303(13) Uiso 0.605(15) 1 d DG U P E
1
Cl6 Cl 0.969(2) -0.0231(17) 0.6421(9) 0.353(15) Uiso 0.605(15) 1 d DG U P E 1
C2 C 1.0245(15) -0.013(4) 0.6026(11) 0.29(3) Uiso 0.605(15) 1 d DG U P E 1
H2C H 1.063943 -0.047453 0.612155 0.347 Uiso 0.605(15) 1 calc R U P E 1
H2D H 1.047627 0.032528 0.608678 0.347 Uiso 0.605(15) 1 calc R U P E 1
Cl7 Cl 0.8896(16) 0.0137(14) 0.6343(10) 0.195(11) Uiso 0.395(15) 1 d DG U P E 2
Cl8 Cl 0.831(4) 0.032(4) 0.5222(11) 0.50(3) Uiso 0.395(15) 1 d DG U P E 2
C5 C 0.904(5) -0.002(7) 0.5743(15) 0.35(2) Uiso 0.395(15) 1 d DG U P E 2
H5A H 0.950751 0.019758 0.574761 0.423 Uiso 0.395(15) 1 calc R U P E 2
H5B H 0.908087 -0.051103 0.569346 0.423 Uiso 0.395(15) 1 calc R U P E 2
Cl11 Cl -0.159(2) 0.377(2) 0.2026(16) 0.61(3) Uiso 0.88(4) 1 d DG U P . .
Cl12 Cl -0.018(2) 0.402(2) 0.2820(15) 0.61(3) Uiso 0.88(4) 1 d DG U P . .
C6 C -0.090(4) 0.344(3) 0.258(3) 0.61(3) Uiso 0.88(4) 1 d DG U P . .
H6A H -0.111703 0.332833 0.285008 0.735 Uiso 0.88(4) 1 calc R U P . .
H6B H -0.070851 0.301002 0.247849 0.735 Uiso 0.88(4) 1 calc R U P . .
Cl13 Cl 0.7622(16) 0.0761(15) 0.5665(11) 0.234(13) Uiso 0.447(13) 1 d DG U P D
1
Cl14 Cl 0.777(3) 0.071(3) 0.4636(13) 0.45(3) Uiso 0.447(13) 1 d DG U P D 1
C7 C 0.717(3) 0.089(5) 0.4990(12) 0.28(3) Uiso 0.447(13) 1 d DG U P D 1
H7A H 0.673880 0.059001 0.486936 0.339 Uiso 0.447(13) 1 calc R U P D 1
H7B H 0.700485 0.136569 0.492802 0.339 Uiso 0.447(13) 1 calc R U P D 1
Cl15 Cl -0.0214(8) 0.5028(9) 0.4435(5) 0.078(5) Uiso 0.375(6) 1 d DG U P C -2
Cl16 Cl 0.0248(7) 0.4686(8) 0.5535(5) 0.070(5) Uiso 0.375(6) 1 d DG U P C -2
C13 C 0.002(3) 0.4361(5) 0.4899(6) 0.112(19) Uiso 0.375(6) 1 d DG U P C -2
H13A H -0.039305 0.404141 0.483242 0.134 Uiso 0.749(12) 1 calc R U P C -2
H13B H 0.044689 0.410660 0.486389 0.134 Uiso 0.749(12) 1 calc R U P C -2
C3 C 0.3334(17) 0.4712(15) 0.3869(12) 0.077(10) Uiso 0.59(2) 1 d D U P F 1
H3A H 0.312037 0.451659 0.352179 0.115 Uiso 0.59(2) 1 calc R U P F 1
H3B H 0.368879 0.439229 0.409101 0.115 Uiso 0.59(2) 1 calc R U P F 1
H3C H 0.294468 0.479861 0.401850 0.115 Uiso 0.59(2) 1 calc R U P F 1
N2 N 0.370(3) 0.534(2) 0.3835(19) 0.194(15) Uiso 0.59(2) 1 d D U P F 1
H2A H 0.334388 0.559110 0.360387 0.232 Uiso 0.59(2) 1 calc R U P F 1
H2B H 0.401784 0.522309 0.366955 0.232 Uiso 0.59(2) 1 calc R U P F 1
C14 C 0.409(3) 0.582(3) 0.423(2) 0.186(18) Uiso 0.59(2) 1 d D U P F 1
H14A H 0.426926 0.619629 0.406518 0.278 Uiso 0.59(2) 1 calc R U P F 1
H14B H 0.376720 0.600077 0.440834 0.278 Uiso 0.59(2) 1 calc R U P F 1
H14C H 0.451131 0.559445 0.448084 0.278 Uiso 0.59(2) 1 calc R U P F 1
C14A C 0.371(4) 0.571(3) 0.482(2) 0.14(2) Uiso 0.41(2) 1 d D U P F 2
H14D H 0.342572 0.545263 0.499892 0.214 Uiso 0.41(2) 1 calc R U P F 2
H14E H 0.419895 0.550292 0.490466 0.214 Uiso 0.41(2) 1 calc R U P F 2
H14F H 0.375756 0.617994 0.493692 0.214 Uiso 0.41(2) 1 calc R U P F 2
N2A N 0.334(3) 0.568(3) 0.426(2) 0.180(17) Uiso 0.41(2) 1 d D U P F 2
H2AA H 0.328369 0.522853 0.418245 0.217 Uiso 0.41(2) 1 calc R U P F 2
H2AB H 0.288244 0.584399 0.421177 0.217 Uiso 0.41(2) 1 calc R U P F 2
C3A C 0.358(5) 0.598(5) 0.387(3) 0.19(2) Uiso 0.41(2) 1 d D U P F 2
H3AA H 0.322869 0.588622 0.352855 0.284 Uiso 0.41(2) 1 calc R U P F 2
H3AB H 0.362059 0.647753 0.392478 0.284 Uiso 0.41(2) 1 calc R U P F 2
H3AC H 0.406198 0.580051 0.389252 0.284 Uiso 0.41(2) 1 calc R U P F 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
Mo01 Mo02 2.553(2) . ?
Mo01 O008 2.285(10) 3_666 ?
Mo01 O009 2.076(11) . ?
Mo01 O00E 1.963(10) . ?
Mo01 O00F 1.939(10) . ?
Mo01 O00O 1.697(11) . ?
Mo01 N013 2.207(7) . ?
Mo02 O00C 2.235(10) 3_666 ?
Mo02 O00D 2.091(10) . ?
Mo02 O00E 1.934(10) . ?
Mo02 O00F 1.933(10) . ?
Mo02 O00Y 1.695(11) . ?
Mo02 O3 2.51(6) . ?
Mo02 O2 2.056(18) . ?
Mo03 Mo06 2.548(2) . ?
Mo03 O00B 2.094(11) . ?
Mo03 O00J 2.267(11) 3_666 ?
Mo03 O00N 1.954(10) . ?
Mo03 O00P 1.929(10) . ?
Mo03 O00X 1.685(11) . ?
Mo03 N010 2.220(18) . ?
Mo03 N0 2.221(15) . ?
Mo04 Mo05 2.551(2) . ?
Mo04 O00G 2.287(10) 3_666 ?
Mo04 O00I 1.924(10) . ?
Mo04 O00K 2.103(10) . ?
Mo04 O00L 1.936(12) . ?
Mo04 O00R 1.685(10) . ?
Mo04 N014 2.140(17) . ?
Mo05 O00I 1.933(11) . ?
Mo05 O00L 1.953(10) . ?
Mo05 O00M 2.275(11) 3_666 ?
Mo05 O00U 2.078(12) . ?
Mo05 O00V 1.687(11) . ?
Mo05 N01D 2.234(10) . ?
Mo05 N01E 2.213(16) . ?
Mo06 O00A 2.251(11) 3_666 ?
Mo06 O00N 1.942(12) . ?
Mo06 O00P 1.920(10) . ?
Mo06 O00Q 2.093(11) . ?
Mo06 N00Z 2.194(13) . ?
Mo06 O1 1.686(13) . ?
O008 C015 1.229(18) . ?
O009 C01O 1.264(18) . ?
O00A C018 1.268(19) . ?
O00B C01B 1.298(18) . ?
O00C C015 1.313(18) . ?
O00D C01M 1.265(18) . ?
O00G C01W 1.246(18) . ?
O00H C01B 1.227(19) . ?
O00J C018 1.271(18) . ?
O00K C01Y 1.29(2) . ?
O00M C01W 1.261(18) . ?
O00Q C025 1.25(2) . ?
O00S C01Y 1.245(19) . ?
O00T C01L 1.27(2) . ?
O00U C01L 1.24(2) . ?
O00W C01O 1.235(18) . ?
N00Z C027 1.39(2) . ?
N00Z C02A 1.28(2) . ?
N010 C02J 1.35(3) . ?
N010 C02M 1.34(3) . ?
O011 C025 1.26(2) . ?
O012 C01M 1.203(19) . ?
N014 C02K 1.35(2) . ?
N014 C02S 1.35(3) . ?
C015 C017 1.48(2) . ?
C017 C01G 1.36(2) . ?
C017 C01X 1.40(2) . ?
C018 C01C 1.50(2) . ?
C01B C01T 1.48(2) . ?
C01C C01E 1.40(2) . ?
C01C C01I 1.39(2) . ?
C01E H01E 0.9500 . ?
C01E C01J 1.38(2) . ?
C01F H01F 0.9500 . ?
C01F C01J 1.39(2) . ?
C01F C01K 1.41(2) . ?
C01G H01G 0.9500 . ?
C01G C01T 1.37(2) . ?
C01H C01Q 1.39(2) . ?
C01H C01W 1.50(2) . ?
C01H C024 1.39(2) . ?
C01I H01I 0.9500 . ?
C01I C01K 1.36(2) . ?
C01J C01M 1.53(2) . ?
C01K C01Y 1.49(2) . ?
C01L C023 1.53(2) . ?
C01N C01S 1.37(2) . ?
C01N C024 1.42(2) . ?
C01N C025 1.50(2) . ?
C01O C01Z 1.51(2) . ?
C01Q H01Q 0.9500 . ?
C01Q C01Z 1.38(2) . ?
C01R H01R 0.9500 . ?
C01R C01T 1.42(2) . ?
C01R C023 1.38(2) . ?
C01S H01S 0.9500 . ?
C01S C01Z 1.39(2) . ?
N01U H01A 0.8807 . ?
N01U H01B 0.8804 . ?
N01U C028 1.408(14) . ?
C01X H01X 0.9500 . ?
C01X C023 1.40(2) . ?
C021 N022 1.36(2) . ?
C021 C02B 1.39(2) . ?
C021 C02F 1.37(3) . ?
N022 H02A 0.8799 . ?
N022 H02B 0.8800 . ?
C024 H024 0.9500 . ?
C027 H027 0.9500 . ?
C027 C02B 1.32(2) . ?
N029 H1 0.9100 . ?
N029 H 0.9100 . ?
N029 C1 1.54(3) . ?
N029 C03D 1.48(4) . ?
C02A H02C 0.9500 . ?
C02A C02F 1.39(3) . ?
C02B H02D 0.9500 . ?
N02E H02E 0.8847 . ?
N02E H02F 0.8851 . ?
N02E C02N 1.36(3) . ?
C02F H02G 0.9500 . ?
N02G H02H 0.8887 . ?
N02G H02I 0.8879 . ?
N02G C02D 1.39(2) . ?
C02H H02J 0.9500 . ?
C02H C028 1.3900 . ?
C02H C026 1.3900 . ?
C028 C01V 1.3900 . ?
C01V H01V 0.9500 . ?
C01V C01P 1.3900 . ?
C01P H01P 0.9500 . ?
C01P N013 1.3900 . ?
N013 C026 1.3900 . ?
C026 H026 0.9500 . ?
C02J H02K 0.9500 . ?
C02J C02W 1.37(3) . ?
C02K H02L 0.9500 . ?
C02K C02P 1.41(3) . ?
N02L H2 0.9100 . ?
N02L HA 0.9100 . ?
N02L C037 1.38(4) . ?
N02L C03A 1.53(4) . ?
C02M H02M 0.9500 . ?
C02M C033 1.37(3) . ?
C02N C02P 1.43(3) . ?
C02N C02Q 1.39(3) . ?
C02P H02P 0.9500 . ?
C02Q H02Q 0.9500 . ?
C02Q C02S 1.41(3) . ?
C02S H02S 0.9500 . ?
C02W H02W 0.9500 . ?
C02W C16 1.35(3) . ?
N02Z H02N 0.8803 . ?
N02Z H02O 0.8800 . ?
N02Z C16 1.38(3) . ?
C1 H1A 0.9800 . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
C033 H033 0.9500 . ?
C033 C16 1.34(3) . ?
C034 H034 0.9500 . ?
C034 C02D 1.3900 . ?
C034 C030 1.3900 . ?
C02D C02V 1.3900 . ?
C02V H02V 0.9500 . ?
C02V C02Y 1.3900 . ?
C02Y H02Y 0.9500 . ?
C02Y N01D 1.3900 . ?
N01D C030 1.3900 . ?
C030 H030 0.9500 . ?
C037 H03D 0.9800 . ?
C037 H03E 0.9800 . ?
C037 H03F 0.9800 . ?
C03A H03G 0.9800 . ?
C03A H03H 0.9800 . ?
C03A H03I 0.9800 . ?
C03D H03A 0.9800 . ?
C03D H03B 0.9800 . ?
C03D H03C 0.9800 . ?
N0 C8 1.35(2) . ?
N0 C10 1.34(2) . ?
C8 H8 0.9500 . ?
C8 C02X 1.36(3) . ?
C10 H10 0.9500 . ?
C10 C0 1.37(3) . ?
C02X H02X 0.9500 . ?
C02X C16A 1.35(3) . ?
N02{ H02R 0.8863 . ?
N02{ H02T 0.8851 . ?
N02{ C16A 1.38(3) . ?
C0 H0 0.9500 . ?
C0 C16A 1.34(3) . ?
C11 H11 0.9500 . ?
C11 O3 1.2246 . ?
C11 N4 1.3633 . ?
N4 C12 1.4514 . ?
N4 C17 1.4552 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C18 O2 1.2238 . ?
C18 N1 1.3644 . ?
N1 C19 1.4512 . ?
N1 C1A 1.4551 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C21 H21 0.9500 . ?
C21 N01E 1.3900 . ?
C21 C1B 1.3900 . ?
N01E C02Z 1.3900 . ?
C02Z H02Z 0.9500 . ?
C02Z C1C 1.3900 . ?
C1C H1C 0.9500 . ?
C1C C02E 1.3900 . ?
C02E C1B 1.3900 . ?
C02E N02H 1.38(2) . ?
C1B H1B 0.9500 . ?
N02H H02U 0.8856 . ?
N02H H02 0.8856 . ?
Cl2 C4 1.7777 . ?
Cl3 C4 1.7656 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
Cl5 C2 1.7770 . ?
Cl6 C2 1.7659 . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
Cl7 C5 1.7774 . ?
Cl8 C5 1.7651 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
Cl11 C6 1.7766 . ?
Cl12 C6 1.7652 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
Cl13 C7 1.7773 . ?
Cl14 C7 1.7651 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
Cl15 C13 1.7768 . ?
Cl16 C13 1.7659 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 N2 1.435(19) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C14 1.45(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C14A N2A 1.46(3) . ?
N2A H2AA 0.9100 . ?
N2A H2AB 0.9100 . ?
N2A C3A 1.43(3) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 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
O008 Mo01 Mo02 84.9(3) 3_666 . ?
O009 Mo01 Mo02 135.0(3) . . ?
O009 Mo01 O008 77.4(4) . 3_666 ?
O009 Mo01 N013 82.3(4) . . ?
O00E Mo01 Mo02 48.6(3) . . ?
O00E Mo01 O008 80.7(4) . 3_666 ?
O00E Mo01 O009 87.5(4) . . ?
O00E Mo01 N013 158.8(4) . . ?
O00F Mo01 Mo02 48.7(3) . . ?
O00F Mo01 O008 79.7(4) . 3_666 ?
O00F Mo01 O009 156.1(4) . . ?
O00F Mo01 O00E 95.8(4) . . ?
O00F Mo01 N013 86.4(4) . . ?
O00O Mo01 Mo02 102.9(4) . . ?
O00O Mo01 O008 172.2(5) . 3_666 ?
O00O Mo01 O009 97.0(5) . . ?
O00O Mo01 O00E 104.9(4) . . ?
O00O Mo01 O00F 104.9(5) . . ?
O00O Mo01 N013 94.9(4) . . ?
N013 Mo01 Mo02 134.4(3) . . ?
N013 Mo01 O008 79.0(4) . 3_666 ?
O00C Mo02 Mo01 87.0(3) 3_666 . ?
O00C Mo02 O3 72.3(17) 3_666 . ?
O00D Mo02 Mo01 136.6(3) . . ?
O00D Mo02 O00C 76.7(4) . 3_666 ?
O00D Mo02 O3 78.9(14) . . ?
O00E Mo02 Mo01 49.6(3) . . ?
O00E Mo02 O00C 82.4(4) . 3_666 ?
O00E Mo02 O00D 88.2(4) . . ?
O00E Mo02 O3 153.6(17) . . ?
O00E Mo02 O2 162.3(7) . . ?
O00F Mo02 Mo01 48.8(3) . . ?
O00F Mo02 O00C 80.7(4) . 3_666 ?
O00F Mo02 O00D 156.0(5) . . ?
O00F Mo02 O00E 96.9(4) . . ?
O00F Mo02 O3 86.5(14) . . ?
O00F Mo02 O2 86.1(6) . . ?
O00Y Mo02 Mo01 102.1(4) . . ?
O00Y Mo02 O00C 170.9(5) . 3_666 ?
O00Y Mo02 O00D 97.2(5) . . ?
O00Y Mo02 O00E 104.4(5) . . ?
O00Y Mo02 O00F 104.2(5) . . ?
O00Y Mo02 O3 100.1(18) . . ?
O00Y Mo02 O2 91.6(7) . . ?
O3 Mo02 Mo01 133.8(14) . . ?
O2 Mo02 Mo01 134.8(5) . . ?
O2 Mo02 O00D 82.3(6) . . ?
O00B Mo03 Mo06 137.2(3) . . ?
O00B Mo03 O00J 77.4(4) . 3_666 ?
O00B Mo03 N010 79.1(15) . . ?
O00B Mo03 N0 83.7(10) . . ?
O00J Mo03 Mo06 85.8(3) 3_666 . ?
O00N Mo03 Mo06 49.0(3) . . ?
O00N Mo03 O00B 89.4(5) . . ?
O00N Mo03 O00J 81.7(4) . 3_666 ?
O00N Mo03 N010 156(2) . . ?
O00N Mo03 N0 161.2(13) . . ?
O00P Mo03 Mo06 48.4(3) . . ?
O00P Mo03 O00B 155.7(5) . . ?
O00P Mo03 O00J 79.9(4) . 3_666 ?
O00P Mo03 O00N 95.9(4) . . ?
O00P Mo03 N010 86.8(11) . . ?
O00P Mo03 N0 83.7(7) . . ?
O00X Mo03 Mo06 103.7(4) . . ?
O00X Mo03 O00B 96.0(5) . . ?
O00X Mo03 O00J 170.4(5) . 3_666 ?
O00X Mo03 O00N 105.5(5) . . ?
O00X Mo03 O00P 105.3(5) . . ?
O00X Mo03 N010 96.5(19) . . ?
O00X Mo03 N0 92.7(12) . . ?
N010 Mo03 Mo06 134.1(9) . . ?
N010 Mo03 O00J 76(2) . 3_666 ?
N0 Mo03 Mo06 131.8(6) . . ?
O00G Mo04 Mo05 86.0(3) 3_666 . ?
O00I Mo04 Mo05 48.7(3) . . ?
O00I Mo04 O00G 81.3(4) . 3_666 ?
O00I Mo04 O00K 156.7(5) . . ?
O00I Mo04 O00L 96.7(4) . . ?
O00I Mo04 N014 86.5(5) . . ?
O00K Mo04 Mo05 136.9(3) . . ?
O00K Mo04 O00G 77.1(4) . 3_666 ?
O00K Mo04 N014 81.0(5) . . ?
O00L Mo04 Mo05 49.3(3) . . ?
O00L Mo04 O00G 81.2(4) . 3_666 ?
O00L Mo04 O00K 88.7(5) . . ?
O00L Mo04 N014 159.6(5) . . ?
O00R Mo04 Mo05 102.3(4) . . ?
O00R Mo04 O00G 171.6(5) . 3_666 ?
O00R Mo04 O00I 102.9(5) . . ?
O00R Mo04 O00K 97.4(5) . . ?
O00R Mo04 O00L 105.3(6) . . ?
O00R Mo04 N014 93.5(6) . . ?
N014 Mo04 Mo05 134.6(4) . . ?
N014 Mo04 O00G 79.4(5) . 3_666 ?
O00I Mo05 Mo04 48.4(3) . . ?
O00I Mo05 O00L 95.9(5) . . ?
O00I Mo05 O00M 81.2(4) . 3_666 ?
O00I Mo05 O00U 155.6(5) . . ?
O00I Mo05 N01D 85.4(5) . . ?
O00I Mo05 N01E 90.3(12) . . ?
O00L Mo05 Mo04 48.7(3) . . ?
O00L Mo05 O00M 81.2(4) . 3_666 ?
O00L Mo05 O00U 88.5(5) . . ?
O00L Mo05 N01D 160.4(5) . . ?
O00L Mo05 N01E 163.0(10) . . ?
O00M Mo05 Mo04 85.9(3) 3_666 . ?
O00U Mo05 Mo04 135.9(4) . . ?
O00U Mo05 O00M 75.7(5) . 3_666 ?
O00U Mo05 N01D 82.8(6) . . ?
O00U Mo05 N01E 79.6(12) . . ?
O00V Mo05 Mo04 103.0(4) . . ?
O00V Mo05 O00I 105.4(5) . . ?
O00V Mo05 O00L 103.8(5) . . ?
O00V Mo05 O00M 171.0(5) . 3_666 ?
O00V Mo05 O00U 96.8(5) . . ?
O00V Mo05 N01D 94.7(5) . . ?
O00V Mo05 N01E 89.6(11) . . ?
N01D Mo05 Mo04 133.3(5) . . ?
N01D Mo05 O00M 79.6(5) . 3_666 ?
N01E Mo05 Mo04 138.6(12) . . ?
N01E Mo05 O00M 84.2(10) . 3_666 ?
O00A Mo06 Mo03 86.9(3) 3_666 . ?
O00N Mo06 Mo03 49.4(3) . . ?
O00N Mo06 O00A 82.8(4) . 3_666 ?
O00N Mo06 O00Q 88.0(5) . . ?
O00N Mo06 N00Z 161.0(5) . . ?
O00P Mo06 Mo03 48.7(3) . . ?
O00P Mo06 O00A 80.3(4) . 3_666 ?
O00P Mo06 O00N 96.6(4) . . ?
O00P Mo06 O00Q 155.8(5) . . ?
O00P Mo06 N00Z 86.0(5) . . ?
O00Q Mo06 Mo03 136.2(4) . . ?
O00Q Mo06 O00A 76.7(4) . 3_666 ?
O00Q Mo06 N00Z 82.3(5) . . ?
N00Z Mo06 Mo03 134.4(4) . . ?
N00Z Mo06 O00A 79.1(5) . 3_666 ?
O1 Mo06 Mo03 103.9(4) . . ?
O1 Mo06 O00A 168.5(5) . 3_666 ?
O1 Mo06 O00N 107.2(6) . . ?
O1 Mo06 O00P 103.8(6) . . ?
O1 Mo06 O00Q 97.4(6) . . ?
O1 Mo06 N00Z 90.4(6) . . ?
C015 O008 Mo01 123.2(10) . 3_666 ?
C01O O009 Mo01 131.2(9) . . ?
C018 O00A Mo06 120.2(10) . 3_666 ?
C01B O00B Mo03 126.0(11) . . ?
C015 O00C Mo02 121.4(10) . 3_666 ?
C01M O00D Mo02 130.8(11) . . ?
Mo02 O00E Mo01 81.9(4) . . ?
Mo02 O00F Mo01 82.5(4) . . ?
C01W O00G Mo04 120.6(10) . 3_666 ?
Mo04 O00I Mo05 82.8(4) . . ?
C018 O00J Mo03 120.6(11) . 3_666 ?
C01Y O00K Mo04 123.8(11) . . ?
Mo04 O00L Mo05 82.0(4) . . ?
C01W O00M Mo05 121.0(10) . 3_666 ?
Mo06 O00N Mo03 81.7(4) . . ?
Mo06 O00P Mo03 82.9(4) . . ?
C025 O00Q Mo06 126.9(10) . . ?
C01L O00U Mo05 130.1(12) . . ?
C027 N00Z Mo06 122.7(11) . . ?
C02A N00Z Mo06 119.8(13) . . ?
C02A N00Z C027 116.7(16) . . ?
C02J N010 Mo03 121.3(19) . . ?
C02M N010 Mo03 123.2(19) . . ?
C02M N010 C02J 113(2) . . ?
C02K N014 Mo04 117.7(15) . . ?
C02S N014 Mo04 127.9(15) . . ?
C02S N014 C02K 114(2) . . ?
O008 C015 O00C 122.7(14) . . ?
O008 C015 C017 120.6(16) . . ?
O00C C015 C017 116.6(16) . . ?
C01G C017 C015 121.5(16) . . ?
C01G C017 C01X 119.0(16) . . ?
C01X C017 C015 119.3(17) . . ?
O00A C018 O00J 125.7(16) . . ?
O00A C018 C01C 117.8(14) . . ?
O00J C018 C01C 116.4(16) . . ?
O00B C01B C01T 114.5(16) . . ?
O00H C01B O00B 124.1(18) . . ?
O00H C01B C01T 121.4(15) . . ?
C01E C01C C018 121.8(14) . . ?
C01I C01C C018 120.3(15) . . ?
C01I C01C C01E 117.8(15) . . ?
C01C C01E H01E 119.6 . . ?
C01J C01E C01C 120.9(14) . . ?
C01J C01E H01E 119.6 . . ?
C01J C01F H01F 120.5 . . ?
C01J C01F C01K 119.0(15) . . ?
C01K C01F H01F 120.5 . . ?
C017 C01G H01G 118.2 . . ?
C017 C01G C01T 123.6(16) . . ?
C01T C01G H01G 118.2 . . ?
C01Q C01H C01W 121.2(15) . . ?
C01Q C01H C024 119.4(14) . . ?
C024 C01H C01W 119.3(14) . . ?
C01C C01I H01I 118.9 . . ?
C01K C01I C01C 122.2(16) . . ?
C01K C01I H01I 118.9 . . ?
C01E C01J C01F 120.5(15) . . ?
C01E C01J C01M 119.5(15) . . ?
C01F C01J C01M 119.9(15) . . ?
C01F C01K C01Y 119.3(16) . . ?
C01I C01K C01F 119.6(14) . . ?
C01I C01K C01Y 121.0(16) . . ?
O00T C01L C023 116.1(19) . . ?
O00U C01L O00T 128.6(18) . . ?
O00U C01L C023 115.3(16) . . ?
O00D C01M C01J 114.5(16) . . ?
O012 C01M O00D 124.2(17) . . ?
O012 C01M C01J 121.3(15) . . ?
C01S C01N C024 119.5(15) . . ?
C01S C01N C025 121.6(15) . . ?
C024 C01N C025 118.7(15) . . ?
O009 C01O C01Z 114.5(14) . . ?
O00W C01O O009 124.7(14) . . ?
O00W C01O C01Z 120.8(16) . . ?
C01H C01Q H01Q 119.4 . . ?
C01Z C01Q C01H 121.3(15) . . ?
C01Z C01Q H01Q 119.4 . . ?
C01T C01R H01R 120.0 . . ?
C023 C01R H01R 120.0 . . ?
C023 C01R C01T 120.0(16) . . ?
C01N C01S H01S 119.6 . . ?
C01N C01S C01Z 120.8(14) . . ?
C01Z C01S H01S 119.6 . . ?
C01G C01T C01B 123.7(16) . . ?
C01G C01T C01R 117.7(17) . . ?
C01R C01T C01B 118.4(16) . . ?
H01A N01U H01B 109.4 . . ?
C028 N01U H01A 108.7 . . ?
C028 N01U H01B 108.9 . . ?
O00G C01W O00M 125.8(16) . . ?
O00G C01W C01H 117.9(15) . . ?
O00M C01W C01H 116.3(15) . . ?
C017 C01X H01X 120.4 . . ?
C023 C01X C017 119.3(16) . . ?
C023 C01X H01X 120.4 . . ?
O00K C01Y C01K 115.2(16) . . ?
O00S C01Y O00K 125.5(15) . . ?
O00S C01Y C01K 119.2(18) . . ?
C01Q C01Z C01O 121.5(15) . . ?
C01Q C01Z C01S 119.4(14) . . ?
C01S C01Z C01O 119.1(14) . . ?
N022 C021 C02B 120.8(18) . . ?
N022 C021 C02F 124.7(19) . . ?
C02F C021 C02B 114(2) . . ?
C021 N022 H02A 110.0 . . ?
C021 N022 H02B 100.1 . . ?
H02A N022 H02B 120.0 . . ?
C01R C023 C01L 122.5(17) . . ?
C01R C023 C01X 120.3(15) . . ?
C01X C023 C01L 117.2(17) . . ?
C01H C024 C01N 119.6(14) . . ?
C01H C024 H024 120.2 . . ?
C01N C024 H024 120.2 . . ?
O00Q C025 O011 127.1(16) . . ?
O00Q C025 C01N 115.3(15) . . ?
O011 C025 C01N 117.7(17) . . ?
N00Z C027 H027 118.9 . . ?
C02B C027 N00Z 122.1(17) . . ?
C02B C027 H027 118.9 . . ?
H1 N029 H 106.4 . . ?
C1 N029 H1 106.2 . . ?
C1 N029 H 106.2 . . ?
C03D N029 H1 106.2 . . ?
C03D N029 H 106.2 . . ?
C03D N029 C1 125(2) . . ?
N00Z C02A H02C 118.4 . . ?
N00Z C02A C02F 123.1(18) . . ?
C02F C02A H02C 118.4 . . ?
C021 C02B H02D 119.0 . . ?
C027 C02B C021 122.0(19) . . ?
C027 C02B H02D 119.0 . . ?
H02E N02E H02F 107.5 . . ?
C02N N02E H02E 107.2 . . ?
C02N N02E H02F 111.3 . . ?
C021 C02F C02A 121.4(19) . . ?
C021 C02F H02G 119.3 . . ?
C02A C02F H02G 119.3 . . ?
H02H N02G H02I 108.5 . . ?
C02D N02G H02H 109.4 . . ?
C02D N02G H02I 107.3 . . ?
C028 C02H H02J 120.0 . . ?
C028 C02H C026 120.0 . . ?
C026 C02H H02J 120.0 . . ?
C02H C028 N01U 119.0(10) . . ?
C01V C028 N01U 121.0(10) . . ?
C01V C028 C02H 120.0 . . ?
C028 C01V H01V 120.0 . . ?
C028 C01V C01P 120.0 . . ?
C01P C01V H01V 120.0 . . ?
C01V C01P H01P 120.0 . . ?
C01V C01P N013 120.0 . . ?
N013 C01P H01P 120.0 . . ?
C01P N013 Mo01 121.7(6) . . ?
C01P N013 C026 120.0 . . ?
C026 N013 Mo01 117.8(6) . . ?
C02H C026 H026 120.0 . . ?
N013 C026 C02H 120.0 . . ?
N013 C026 H026 120.0 . . ?
N010 C02J H02K 117.9 . . ?
N010 C02J C02W 124(3) . . ?
C02W C02J H02K 117.9 . . ?
N014 C02K H02L 118.1 . . ?
N014 C02K C02P 124(2) . . ?
C02P C02K H02L 118.1 . . ?
H2 N02L HA 108.0 . . ?
C037 N02L H2 109.3 . . ?
C037 N02L HA 109.3 . . ?
C037 N02L C03A 112(3) . . ?
C03A N02L H2 109.3 . . ?
C03A N02L HA 109.3 . . ?
N010 C02M H02M 117.9 . . ?
N010 C02M C033 124(3) . . ?
C033 C02M H02M 117.9 . . ?
N02E C02N C02P 126(3) . . ?
N02E C02N C02Q 121(3) . . ?
C02Q C02N C02P 113(3) . . ?
C02K C02P C02N 122(3) . . ?
C02K C02P H02P 119.1 . . ?
C02N C02P H02P 119.1 . . ?
C02N C02Q H02Q 119.3 . . ?
C02N C02Q C02S 121(3) . . ?
C02S C02Q H02Q 119.3 . . ?
N014 C02S C02Q 125(2) . . ?
N014 C02S H02S 117.3 . . ?
C02Q C02S H02S 117.3 . . ?
C02J C02W H02W 120.4 . . ?
C16 C02W C02J 119(3) . . ?
C16 C02W H02W 120.4 . . ?
H02N N02Z H02O 109.4 . . ?
C16 N02Z H02N 108.9 . . ?
C16 N02Z H02O 109.2 . . ?
N029 C1 H1A 109.5 . . ?
N029 C1 H1D 109.5 . . ?
N029 C1 H1E 109.5 . . ?
H1A C1 H1D 109.5 . . ?
H1A C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
C02M C033 H033 120.1 . . ?
C16 C033 C02M 120(3) . . ?
C16 C033 H033 120.1 . . ?
C02D C034 H034 120.0 . . ?
C02D C034 C030 120.0 . . ?
C030 C034 H034 120.0 . . ?
N02G C02D C034 115.7(16) . . ?
N02G C02D C02V 123.3(16) . . ?
C034 C02D C02V 120.0 . . ?
C02D C02V H02V 120.0 . . ?
C02Y C02V C02D 120.0 . . ?
C02Y C02V H02V 120.0 . . ?
C02V C02Y H02Y 120.0 . . ?
C02V C02Y N01D 120.0 . . ?
N01D C02Y H02Y 120.0 . . ?
C02Y N01D Mo05 115.2(8) . . ?
C030 N01D Mo05 123.8(8) . . ?
C030 N01D C02Y 120.0 . . ?
C034 C030 H030 120.0 . . ?
N01D C030 C034 120.0 . . ?
N01D C030 H030 120.0 . . ?
N02L C037 H03D 109.5 . . ?
N02L C037 H03E 109.5 . . ?
N02L C037 H03F 109.5 . . ?
H03D C037 H03E 109.5 . . ?
H03D C037 H03F 109.5 . . ?
H03E C037 H03F 109.5 . . ?
N02L C03A H03G 109.5 . . ?
N02L C03A H03H 109.5 . . ?
N02L C03A H03I 109.5 . . ?
H03G C03A H03H 109.5 . . ?
H03G C03A H03I 109.5 . . ?
H03H C03A H03I 109.5 . . ?
N029 C03D H03A 109.5 . . ?
N029 C03D H03B 109.5 . . ?
N029 C03D H03C 109.5 . . ?
H03A C03D H03B 109.5 . . ?
H03A C03D H03C 109.5 . . ?
H03B C03D H03C 109.5 . . ?
C02W C16 N02Z 121(3) . . ?
C033 C16 C02W 118(3) . . ?
C033 C16 N02Z 121(3) . . ?
C8 N0 Mo03 120.5(15) . . ?
C10 N0 Mo03 121.7(14) . . ?
C10 N0 C8 114(2) . . ?
N0 C8 H8 118.1 . . ?
N0 C8 C02X 124(2) . . ?
C02X C8 H8 118.1 . . ?
N0 C10 H10 118.1 . . ?
N0 C10 C0 124(2) . . ?
C0 C10 H10 118.1 . . ?
C8 C02X H02X 120.3 . . ?
C16A C02X C8 119(2) . . ?
C16A C02X H02X 120.3 . . ?
H02R N02{ H02T 108.7 . . ?
C16A N02{ H02R 110.2 . . ?
C16A N02{ H02T 109.0 . . ?
C10 C0 H0 120.0 . . ?
C16A C0 C10 120(2) . . ?
C16A C0 H0 120.0 . . ?
C02X C16A N02{ 121(2) . . ?
C0 C16A C02X 118(2) . . ?
C0 C16A N02{ 120(2) . . ?
O3 C11 H11 117.2 . . ?
O3 C11 N4 125.7 . . ?
N4 C11 H11 117.2 . . ?
C11 O3 Mo02 106(3) . . ?
C11 N4 C12 121.8 . . ?
C11 N4 C17 120.5 . . ?
C12 N4 C17 117.7 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 H18 117.1 . . ?
O2 C18 N1 125.7 . . ?
N1 C18 H18 117.1 . . ?
C18 O2 Mo02 126.9(12) . . ?
C18 N1 C19 121.7 . . ?
C18 N1 C1A 120.4 . . ?
C19 N1 C1A 117.8 . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
N1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C1A H1AA 109.5 . . ?
N1 C1A H1AB 109.5 . . ?
N1 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
N01E C21 H21 120.0 . . ?
N01E C21 C1B 120.0 . . ?
C1B C21 H21 120.0 . . ?
C21 N01E Mo05 124.2(16) . . ?
C21 N01E C02Z 120.0 . . ?
C02Z N01E Mo05 115.8(16) . . ?
N01E C02Z H02Z 120.0 . . ?
C1C C02Z N01E 120.0 . . ?
C1C C02Z H02Z 120.0 . . ?
C02Z C1C H1C 120.0 . . ?
C02E C1C C02Z 120.0 . . ?
C02E C1C H1C 120.0 . . ?
C1C C02E C1B 120.0 . . ?
N02H C02E C1C 124(2) . . ?
N02H C02E C1B 116(2) . . ?
C21 C1B H1B 120.0 . . ?
C02E C1B C21 120.0 . . ?
C02E C1B H1B 120.0 . . ?
C02E N02H H02U 110.8 . . ?
C02E N02H H02 109.2 . . ?
H02U N02H H02 108.9 . . ?
Cl2 C4 H4A 109.5 . . ?
Cl2 C4 H4B 109.5 . . ?
Cl3 C4 Cl2 110.7 . . ?
Cl3 C4 H4A 109.5 . . ?
Cl3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
Cl5 C2 H2C 109.5 . . ?
Cl5 C2 H2D 109.5 . . ?
Cl6 C2 Cl5 110.8 . . ?
Cl6 C2 H2C 109.5 . . ?
Cl6 C2 H2D 109.5 . . ?
H2C C2 H2D 108.1 . . ?
Cl7 C5 H5A 109.5 . . ?
Cl7 C5 H5B 109.5 . . ?
Cl8 C5 Cl7 110.8 . . ?
Cl8 C5 H5A 109.5 . . ?
Cl8 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
Cl11 C6 H6A 109.5 . . ?
Cl11 C6 H6B 109.5 . . ?
Cl12 C6 Cl11 110.8 . . ?
Cl12 C6 H6A 109.5 . . ?
Cl12 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
Cl13 C7 H7A 109.5 . . ?
Cl13 C7 H7B 109.5 . . ?
Cl14 C7 Cl13 110.8 . . ?
Cl14 C7 H7A 109.5 . . ?
Cl14 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
Cl15 C13 H13A 109.5 . . ?
Cl15 C13 H13B 109.5 . . ?
Cl16 C13 Cl15 110.8 . . ?
Cl16 C13 H13A 109.5 . . ?
Cl16 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
C3 N2 H2A 104.3 . . ?
C3 N2 H2B 104.3 . . ?
C3 N2 C14 132(4) . . ?
H2A N2 H2B 105.6 . . ?
C14 N2 H2A 104.3 . . ?
C14 N2 H2B 104.3 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
N2A C14A H14D 109.5 . . ?
N2A C14A H14E 109.5 . . ?
N2A C14A H14F 109.5 . . ?
C14A N2A H2AA 105.7 . . ?
C14A N2A H2AB 105.7 . . ?
H2AA N2A H2AB 106.1 . . ?
C3A N2A C14A 127(5) . . ?
C3A N2A H2AA 105.7 . . ?
C3A N2A H2AB 105.7 . . ?
N2A C3A H3AA 109.5 . . ?
N2A C3A H3AB 109.5 . . ?
N2A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo01 O008 C015 O00C 10(2) 3_666 . . . ?
Mo01 O008 C015 C017 -171.4(10) 3_666 . . . ?
Mo01 O009 C01O O00W 12(2) . . . . ?
Mo01 O009 C01O C01Z -166.8(10) . . . . ?
Mo01 N013 C026 C02H 172.2(7) . . . . ?
Mo02 O00C C015 O008 -11(2) 3_666 . . . ?
Mo02 O00C C015 C017 170.9(10) 3_666 . . . ?
Mo02 O00D C01M O012 -10(3) . . . . ?
Mo02 O00D C01M C01J 169.4(9) . . . . ?
Mo03 O00B C01B O00H 18(2) . . . . ?
Mo03 O00B C01B C01T -161.9(9) . . . . ?
Mo03 O00J C018 O00A 10.4(19) 3_666 . . . ?
Mo03 O00J C018 C01C -171.5(9) 3_666 . . . ?
Mo03 N010 C02J C02W 177(5) . . . . ?
Mo03 N010 C02M C033 -173(4) . . . . ?
Mo03 N0 C8 C02X -168(3) . . . . ?
Mo03 N0 C10 C0 164(3) . . . . ?
Mo04 O00G C01W O00M 10(2) 3_666 . . . ?
Mo04 O00G C01W C01H -171.2(10) 3_666 . . . ?
Mo04 O00K C01Y O00S 25(2) . . . . ?
Mo04 O00K C01Y C01K -159.0(10) . . . . ?
Mo04 N014 C02K C02P 179.0(19) . . . . ?
Mo04 N014 C02S C02Q -178.6(18) . . . . ?
Mo05 O00M C01W O00G -10(2) 3_666 . . . ?
Mo05 O00M C01W C01H 171.1(10) 3_666 . . . ?
Mo05 O00U C01L O00T -8(3) . . . . ?
Mo05 O00U C01L C023 173.0(10) . . . . ?
Mo05 N01D C030 C034 168.2(11) . . . . ?
Mo05 N01E C02Z C1C -178(3) . . . . ?
Mo06 O00A C018 O00J -11.0(19) 3_666 . . . ?
Mo06 O00A C018 C01C 171.0(9) 3_666 . . . ?
Mo06 O00Q C025 O011 -14(3) . . . . ?
Mo06 O00Q C025 C01N 165.5(12) . . . . ?
Mo06 N00Z C027 C02B 168.3(17) . . . . ?
Mo06 N00Z C02A C02F -172.1(16) . . . . ?
O008 C015 C017 C01G -179.3(15) . . . . ?
O008 C015 C017 C01X 6(2) . . . . ?
O009 C01O C01Z C01Q 1(2) . . . . ?
O009 C01O C01Z C01S -179.9(15) . . . . ?
O00A C018 C01C C01E -177.8(13) . . . . ?
O00A C018 C01C C01I -1(2) . . . . ?
O00B C01B C01T C01G 8(2) . . . . ?
O00B C01B C01T C01R -177.7(13) . . . . ?
O00C C015 C017 C01G -1(2) . . . . ?
O00C C015 C017 C01X -175.6(14) . . . . ?
O00H C01B C01T C01G -172.7(15) . . . . ?
O00H C01B C01T C01R 2(2) . . . . ?
O00J C018 C01C C01E 4(2) . . . . ?
O00J C018 C01C C01I -179.5(13) . . . . ?
O00T C01L C023 C01R -9(2) . . . . ?
O00T C01L C023 C01X 170.4(15) . . . . ?
O00U C01L C023 C01R 170.4(16) . . . . ?
O00U C01L C023 C01X -10(2) . . . . ?
O00W C01O C01Z C01Q -178.2(16) . . . . ?
O00W C01O C01Z C01S 1(2) . . . . ?
N00Z C027 C02B C021 4(4) . . . . ?
N00Z C02A C02F C021 3(3) . . . . ?
N010 C02J C02W C16 -12(7) . . . . ?
N010 C02M C033 C16 3(6) . . . . ?
N014 C02K C02P C02N -2(4) . . . . ?
C015 C017 C01G C01T -177.3(15) . . . . ?
C015 C017 C01X C023 174.7(15) . . . . ?
C017 C01G C01T C01B 178.7(15) . . . . ?
C017 C01G C01T C01R 4(2) . . . . ?
C017 C01X C023 C01L -178.1(15) . . . . ?
C017 C01X C023 C01R 1(2) . . . . ?
C018 C01C C01E C01J 177.5(12) . . . . ?
C018 C01C C01I C01K -178.6(13) . . . . ?
C01C C01E C01J C01F 0(2) . . . . ?
C01C C01E C01J C01M -177.2(13) . . . . ?
C01C C01I C01K C01F 2(2) . . . . ?
C01C C01I C01K C01Y 177.4(14) . . . . ?
C01E C01C C01I C01K -2(2) . . . . ?
C01E C01J C01M O00D -1(2) . . . . ?
C01E C01J C01M O012 178.7(16) . . . . ?
C01F C01J C01M O00D -178.6(14) . . . . ?
C01F C01J C01M O012 1(2) . . . . ?
C01F C01K C01Y O00K -178.7(14) . . . . ?
C01F C01K C01Y O00S -2(2) . . . . ?
C01G C017 C01X C023 0(2) . . . . ?
C01H C01Q C01Z C01O 178.1(15) . . . . ?
C01H C01Q C01Z C01S -1(2) . . . . ?
C01I C01C C01E C01J 1(2) . . . . ?
C01I C01K C01Y O00K 6(2) . . . . ?
C01I C01K C01Y O00S -177.7(15) . . . . ?
C01J C01F C01K C01I -1(2) . . . . ?
C01J C01F C01K C01Y -176.3(14) . . . . ?
C01K C01F C01J C01E 0(2) . . . . ?
C01K C01F C01J C01M 177.1(14) . . . . ?
C01N C01S C01Z C01O -179.0(16) . . . . ?
C01N C01S C01Z C01Q 0(3) . . . . ?
C01Q C01H C01W O00G -176.8(15) . . . . ?
C01Q C01H C01W O00M 2(2) . . . . ?
C01Q C01H C024 C01N 1(3) . . . . ?
C01S C01N C024 C01H -2(3) . . . . ?
C01S C01N C025 O00Q 175.3(18) . . . . ?
C01S C01N C025 O011 -5(3) . . . . ?
C01T C01R C023 C01L 179.5(14) . . . . ?
C01T C01R C023 C01X 0(2) . . . . ?
N01U C028 C01V C01P -179.8(13) . . . . ?
C01W C01H C01Q C01Z -176.4(15) . . . . ?
C01W C01H C024 C01N 177.7(16) . . . . ?
C01X C017 C01G C01T -3(3) . . . . ?
N022 C021 C02B C027 175(2) . . . . ?
N022 C021 C02F C02A -179(2) . . . . ?
C023 C01R C01T C01B -177.7(14) . . . . ?
C023 C01R C01T C01G -3(2) . . . . ?
C024 C01H C01Q C01Z 0(2) . . . . ?
C024 C01H C01W O00G 6(2) . . . . ?
C024 C01H C01W O00M -174.4(15) . . . . ?
C024 C01N C01S C01Z 1(3) . . . . ?
C024 C01N C025 O00Q -11(3) . . . . ?
C024 C01N C025 O011 169.0(18) . . . . ?
C025 C01N C01S C01Z 175.3(17) . . . . ?
C025 C01N C024 C01H -175.9(17) . . . . ?
C027 N00Z C02A C02F -2(3) . . . . ?
C02A N00Z C027 C02B -1(3) . . . . ?
C02B C021 C02F C02A 1(3) . . . . ?
N02E C02N C02P C02K -177(2) . . . . ?
N02E C02N C02Q C02S 178(2) . . . . ?
C02F C021 C02B C027 -4(4) . . . . ?
N02G C02D C02V C02Y 168.1(19) . . . . ?
C02H C028 C01V C01P 0.0 . . . . ?
C028 C02H C026 N013 0.0 . . . . ?
C028 C01V C01P N013 0.0 . . . . ?
C01V C01P N013 Mo01 -171.8(7) . . . . ?
C01V C01P N013 C026 0.0 . . . . ?
C01P N013 C026 C02H 0.0 . . . . ?
C026 C02H C028 N01U 179.8(12) . . . . ?
C026 C02H C028 C01V 0.0 . . . . ?
C02J N010 C02M C033 -10(8) . . . . ?
C02J C02W C16 N02Z -177(3) . . . . ?
C02J C02W C16 C033 3(5) . . . . ?
C02K N014 C02S C02Q 1(3) . . . . ?
C02M N010 C02J C02W 14(8) . . . . ?
C02M C033 C16 C02W 1(4) . . . . ?
C02M C033 C16 N02Z -179(3) . . . . ?
C02N C02Q C02S N014 1(4) . . . . ?
C02P C02N C02Q C02S -3(4) . . . . ?
C02Q C02N C02P C02K 3(4) . . . . ?
C02S N014 C02K C02P 0(3) . . . . ?
C034 C02D C02V C02Y 0.0 . . . . ?
C02D C034 C030 N01D 0.0 . . . . ?
C02D C02V C02Y N01D 0.0 . . . . ?
C02V C02Y N01D Mo05 -169.2(10) . . . . ?
C02V C02Y N01D C030 0.0 . . . . ?
C02Y N01D C030 C034 0.0 . . . . ?
C030 C034 C02D N02G -169.0(18) . . . . ?
C030 C034 C02D C02V 0.0 . . . . ?
N0 C8 C02X C16A 9(6) . . . . ?
N0 C10 C0 C16A -2(6) . . . . ?
C8 N0 C10 C0 5(6) . . . . ?
C8 C02X C16A N02{ 174(4) . . . . ?
C8 C02X C16A C0 -5(6) . . . . ?
C10 N0 C8 C02X -9(6) . . . . ?
C10 C0 C16A C02X 1(6) . . . . ?
C10 C0 C16A N02{ -178(4) . . . . ?
O3 C11 N4 C12 180.0 . . . . ?
O3 C11 N4 C17 0.0 . . . . ?
N4 C11 O3 Mo02 118(4) . . . . ?
O2 C18 N1 C19 -180.0 . . . . ?
O2 C18 N1 C1A 0.0 . . . . ?
N1 C18 O2 Mo02 -149.1(16) . . . . ?
C21 N01E C02Z C1C 0.0 . . . . ?
N01E C21 C1B C02E 0.0 . . . . ?
N01E C02Z C1C C02E 0.0 . . . . ?
C02Z C1C C02E C1B 0.0 . . . . ?
C02Z C1C C02E N02H -178(3) . . . . ?
C1C C02E C1B C21 0.0 . . . . ?
C1B C21 N01E Mo05 178(3) . . . . ?
C1B C21 N01E C02Z 0.0 . . . . ?
N02H C02E C1B C21 179(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 192 electrons were 
found in a volume of 648Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1.5[CH2Cl2], 0.75[CH2Cl2] per Formula Unit 
which account for 189 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.096 0.118 0.002 92.4 31.3 '0.75 DCM'
2 -0.038 0.213 0.288 70.3 16.7 '0.375 DCM'
3 0.038 0.787 0.712 70.3 16.7 '0.375 DCM'
4 0.096 0.882 0.998 92.4 30.6 '0.75 DCM'
5 0.462 0.287 0.788 70.3 16.8 '0.375 DCM'
6 0.404 0.382 0.502 92.4 31.1 '0.75 DCM'
7 0.538 0.713 0.212 70.3 16.7 '0.375 DCM'
8 0.596 0.618 0.498 92.4 30.8 '0.75 DCM'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2022-02-17
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.239
_oxdiff_exptl_absorpt_empirical_full_min 0.863
_vrf_PLAT201_MUV27-py-NH2-DCM    
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          5 Report
RESPONSE: 
In order to maximaze the data/parameter ratio, disordered DMF and solvent 
molecules were refined isotropically.
;
_vrf_PLAT342_MUV27-py-NH2-DCM    
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02728 Ang.  
RESPONSE: 
Due to the presence of disordered solvent and ligands, the C-C bond 
precision is lowered than usual. 
;
_vrf_PLAT910_MUV27-py-NH2-DCM    
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         25 Note  
RESPONSE: 
Reflexions close to the beamstop were mask by the beamstop mask and 
removed from the data
;
# start Validation Reply Form
_vrf_THETM01_MUV27-py-NH2-DCM    
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Despite the usage of a highly intense microfocused X-ray source,
crystals only diffracted to 1A of resolution, so the data was trimmed
accordingly. 
;
####################################################################### 
# 
# 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_muv27-py-NH2-DMF
_database_code_depnum_ccdc_archive 'CCDC 2258033'
loop_
_audit_author_name
_audit_author_address
'Inigo J. Vitorica Yrezabal'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2023-04-21 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
_audit_creation_date             2022-12-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C109.712 H91.329 Mo12 N21.904 O61.904, 6(C2 H8 N), 1.384(C5 H6 N2), 4.879(C3 H7 N O), 7.556(H2 O)'
_chemical_formula_sum            'C143.29 H196.96 Mo12 N35.56 O74.36'
_chemical_formula_weight         4758.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O Mo4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.7115(3)
_cell_length_b                   20.0909(2)
_cell_length_c                   27.2180(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.345(2)
_cell_angle_gamma                90
_cell_volume                     10106.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21884
_cell_measurement_temperature    119.9(2)
_cell_measurement_theta_max      22.2380
_cell_measurement_theta_min      3.0020
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4809
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1207
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            167847
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.820
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.9(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00  53.00   1.00   15.00    --  -15.90  57.00 -90.00   91
  2  ω    -15.00  42.00   1.00   15.00    --   16.91  77.00-180.00   57
  3  ω    -42.00  49.00   1.00   15.00    --   16.91 -77.00-180.00   91
  4  ω    -10.00  89.00   1.00   15.00    --   16.91  38.00-120.00   99
  5  ω     -5.00  86.00   1.00   15.00    --   16.91  57.00  60.00   91
  6  ω    -10.00  89.00   1.00   15.00    --   16.91  38.00-180.00   99
  7  ω     -5.00  86.00   1.00   15.00    --   16.91  57.00 -30.00   91
  8  ω    -52.00  39.00   1.00   15.00    --   16.91 -57.00  60.00   91
  9  ω      7.00  77.00   1.00   15.00    --   18.00-126.00  40.40   70
 10  ω    -56.00 -33.00   1.00   15.00    --  -15.90 129.00-140.74   23
 11  ω    -73.00  -4.00   1.00   15.00    --  -15.90 123.00  81.21   69
 12  ω    -78.00  -9.00   1.00   15.00    --  -15.90 131.00 139.95   69
 13  ω    -12.00  13.00   1.00   15.00    --  -15.90 -73.00-145.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0362112000
_diffrn_orient_matrix_UB_12      0.0090064000
_diffrn_orient_matrix_UB_13      -0.0035896000
_diffrn_orient_matrix_UB_21      0.0015365000
_diffrn_orient_matrix_UB_22      -0.0192385000
_diffrn_orient_matrix_UB_23      0.0222043000
_diffrn_orient_matrix_UB_31      0.0126260000
_diffrn_orient_matrix_UB_32      0.0281913000
_diffrn_orient_matrix_UB_33      0.0163216000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11707
_reflns_number_total             17832
_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       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.436
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1158
_refine_ls_number_reflns         17832
_refine_ls_number_restraints     651
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0664
_refine_ls_restrained_S_all      1.030
_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)+(0.0998P)²+50.1812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.2050
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups, All N(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N19-C71 = N19-C73
 1.45 with sigma of 0.02
 C32A-N10A
 1.45 with sigma of 0.002
 N14-C60
 1.45 with sigma of 0.02
 C71-C73
 2.4 with sigma of 0.02
 C25A-C19A
 2.4 with sigma of 0.02
 C14-N6 \\sim C9-N4
 with sigma of 0.04
 C13-N6 \\sim C8-N4
 with sigma of 0.02
 C31A-N10A \\sim N10A-C33A
 with sigma of 0.02
 N6-C12 \\sim N4-C7
 with sigma of 0.04
 C15-C11 \\sim C10-C6
 with sigma of 0.04
 C61-N14 \\sim N14-C59
 with sigma of 0.02
 N3S-C4S \\sim N3S-C5S
 with sigma of 0.02
 N19-C73 \\sim N19A-C73A
 with sigma of 0.02
 C15-C14 \\sim C10-C9
 with sigma of 0.02
 C71-C73 \\sim C71A-C73A
 with sigma of 0.04
 N5-C15 \\sim N3-C10
 with sigma of 0.02
 N5-C12 \\sim N3-C7
 with sigma of 0.04
 N5-C11 \\sim N3-C6
 with sigma of 0.02
 N5-C14 \\sim N3-C9
 with sigma of 0.04
 C15-C13 \\sim C10-C8
 with sigma of 0.04
 C14-C12 \\sim C9-C7
 with sigma of 0.04
 Mo2-N5 \\sim Mo2-N3
 with sigma of 0.02
 Mo2-C11 \\sim Mo2-C6
 with sigma of 0.04
 C14-C13 \\sim C9-C8
 with sigma of 0.02
 C11-C13 \\sim C6-C8
 with sigma of 0.04
 C11-C12 \\sim C6-C7
 with sigma of 0.02
 C13-C12 \\sim C8-C7
 with sigma of 0.02
 Mo2-C15 \\sim Mo2-C10
 with sigma of 0.04
 N17-C72 \\sim N17-C1M
 with sigma of 0.02
 N23-C66 \\sim N23-C65
 with sigma of 0.02
 N16-C75 \\sim N16-C25A
 with sigma of 0.02
 N16-C68 \\sim N16-C19A
 with sigma of 0.02
 N22-C76 \\sim N22-C1H
 with sigma of 0.02
 C76-C1H \\sim C9S-C10S
 with sigma of 0.04
 C70-O43 \\sim C7S-O6S
 with sigma of 0.02
 C70-N22 \\sim C7S-N8S
 with sigma of 0.02
 C70-C76 \\sim C7S-C9S
 with sigma of 0.04
 C70-C1H \\sim C7S-C10S
 with sigma of 0.04
 N22-C76 \\sim N8S-C9S
 with sigma of 0.02
 N22-C1H \\sim N8S-C10S
 with sigma of 0.02
 O43-N22 \\sim O6S-N8S
 with sigma of 0.04
 N18-C64 \\sim N18-C1L
 with sigma of 0.02
 Mo5-O31 \\sim Mo5-O32
 with sigma of 0.02
 C71-N19 \\sim C71A-N19A
 with sigma of 0.02
 C33-C31 \\sim C33A-C31A
 with sigma of 0.04
 C33-C32 \\sim C33A-C32A
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 N9-C34 \\sim N9-C34A
 with sigma of 0.02
 N9-C33 \\sim N9-C33A
 with sigma of 0.04
 N9-C31 \\sim N9-C31A
 with sigma of 0.04
 N9-C30 \\sim N9-C30A
 with sigma of 0.02
 C34-C33 \\sim C34A-C33A
 with sigma of 0.02
 C34-C32 \\sim C34A-C32A
 with sigma of 0.04
 C30-C32 \\sim C30A-C32A
 with sigma of 0.04
3. Restrained planarity
 N10A, C32A, C33A, C34A, C31A, C30A
 with sigma of 0.1
 N9, C30A, C31A, C32A, C33A, C34A, N10A
 with sigma of 0.1
 C60, N13, C58, C62, C59, C61, N14
 with sigma of 0.1
 C2S, O1S, N3S, C4S, C5S
 with sigma of 0.1
 C67, O31, N17, C72, C1M
 with sigma of 0.1
 C69, O41, N23, C66, C65
 with sigma of 0.1
 C70, O43, N22, C76, C1H
 with sigma of 0.1
 C63, O32, N18, C64, C1L
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N9 \\sim C34 \\sim C30 \\sim C33 \\sim C31 \\sim C32 \\sim N10 \\sim C34A \\sim
C30A \\sim C31A \\sim C32A \\sim C33A \\sim N10A: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 2A
N5 \\sim C15 \\sim C14 \\sim C11 \\sim C13 \\sim N6 \\sim C12 \\sim N3 \\sim C6
\\sim C7 \\sim N4 \\sim C8 \\sim C9 \\sim C10: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N14 \\sim N13 \\sim C58 \\sim C62 \\sim C59 \\sim C61 \\sim C60: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C71 \\sim N19 \\sim C73: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C2S \\sim O1S \\sim N3S \\sim C4S \\sim C5S: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C73A \\sim N19A \\sim C71A \\sim C73 \\sim N19 \\sim C71: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 2A
N3S \\sim C2S \\sim O1S \\sim C4S \\sim C5S: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 2A
C67 \\sim O31 \\sim N17 \\sim C72 \\sim C1M: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C63 \\sim O32 \\sim N18 \\sim C64 \\sim C1L \\sim C67 \\sim O31 \\sim N17 \\sim
C72 \\sim C1M: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C69 \\sim O41 \\sim N23 \\sim C66 \\sim C65: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C70 \\sim O43 \\sim N22 \\sim C76 \\sim C1H: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N8S \\sim C9S \\sim C7S \\sim C10S \\sim O6S \\sim O43 \\sim C70 \\sim N22
\\sim C76 \\sim C1H: within 2A with sigma of 0.02 and sigma for terminal atoms
of 0.04 within 2A
C63 \\sim O32 \\sim N18 \\sim C64 \\sim C1L: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C34A, C30A, C33A, C31A, C32A, N10A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N5, C15, C14, C11, C13, N6, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N3, C10, C9, C6, C8, N4, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2S, O1S, N3S, C4S, C5S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C71, N19, C73
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C67, O31, N17, C72, C1M
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C69, O41, N23, C66, C65
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19A, C25A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C68, C75
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7S, O6S, N8S, C9S, C10S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C70, O43, N22, C76, C1H
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C63, O32, N18, C64, C1L
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C71A, N19A, C73A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C34, C30, C33, C31, C32, N10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(N4)=Sof(H4A)=Sof(H4B)=Sof(C8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(N3)=
 Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=1-FVAR(1)
 Sof(N5)=Sof(C15)=Sof(H15)=Sof(C14)=Sof(H14)=Sof(C11)=Sof(H11)=Sof(C13)=
 Sof(N6)=Sof(H6A)=Sof(H6B)=Sof(C12)=Sof(H12)=FVAR(1)
 Sof(H16C)=Sof(H16D)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C19A)=
 Sof(H19A)=Sof(H19B)=Sof(H19C)=1-FVAR(2)
 Sof(H16A)=Sof(H16B)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C75)=Sof(H75A)=
 Sof(H75B)=Sof(H75C)=FVAR(2)
 Sof(C7S)=Sof(H7S)=Sof(O6S)=Sof(N8S)=Sof(C9S)=Sof(H9SA)=Sof(H9SB)=Sof(H9SC)=
 Sof(C10S)=Sof(H10E)=Sof(H10F)=Sof(H10G)=Sof(O3W)=Sof(H3WA)=Sof(H3WB)=1-FVAR(3)
 Sof(C70)=Sof(H70)=Sof(O43)=Sof(N22)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=
 Sof(C1H)=Sof(H1HA)=Sof(H1HB)=Sof(H1HC)=Sof(O5W)=Sof(H5WA)=Sof(H5WB)=Sof(O4W)=
 Sof(H4WA)=Sof(H4WB)=FVAR(3)
 Sof(C2S)=Sof(H2S)=Sof(O1S)=Sof(N3S)=Sof(C4S)=Sof(H4SA)=Sof(H4SB)=Sof(H4SC)=
 Sof(C5S)=Sof(H5SA)=Sof(H5SB)=Sof(H5SC)=0.5*(1-FVAR(5))
 Sof(C63)=Sof(H63)=Sof(O32)=Sof(N18)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=
 Sof(C1L)=Sof(H1LA)=Sof(H1LB)=Sof(H1LC)=FVAR(5)
 Sof(C67)=Sof(H67)=Sof(O31)=Sof(N17)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=
 Sof(C1M)=Sof(H1MA)=Sof(H1MB)=Sof(H1MC)=1-FVAR(6)
 Sof(N13)=Sof(C58)=Sof(H58)=Sof(C59)=Sof(H59)=Sof(C60)=Sof(C61)=Sof(H61)=
 Sof(C62)=Sof(H62)=Sof(N14)=Sof(H14A)=Sof(H14B)=FVAR(6)
 Sof(O2W)=Sof(H2WA)=Sof(H2WB)=FVAR(7)
 Sof(C73A)=Sof(H73D)=Sof(H73E)=Sof(H73F)=Sof(N19A)=Sof(H19F)=Sof(H19G)=
 Sof(C71A)=Sof(H71D)=Sof(H71E)=Sof(H71F)=Sof(O33)=Sof(H33B)=Sof(H33C)=1-FVAR(8)
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(N19)=Sof(H19D)=Sof(H19E)=Sof(C73)=
 Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(O35)=Sof(H35A)=Sof(H35B)=FVAR(8)
 Sof(O34)=Sof(H34B)=Sof(H34C)=FVAR(9)
 Sof(C32A)=Sof(C31A)=Sof(H31A)=Sof(C30A)=Sof(H30A)=Sof(C34A)=Sof(H34A)=
 Sof(C33A)=Sof(H33A)=Sof(N10A)=Sof(H10C)=Sof(H10D)=1-FVAR(10)
 Sof(C34)=Sof(H34)=Sof(C30)=Sof(H30)=Sof(C33)=Sof(H33)=Sof(C31)=Sof(H31)=
 Sof(C32)=Sof(N10)=Sof(H10A)=Sof(H10B)=FVAR(10)
 Fixed Sof: O1W(0.5) H1WA(0.5) H1WB(0.5)
7.a Riding coordinates:
 N2(H2A,H2B), N12(H12A,H12B), N6(H6A,H6B), N4(H4A,H4B), N14(H14A,H14B),
 O34(H34B,H34C), O1W(H1WA,H1WB), O2W(H2WA,H2WB), O5W(H5WA,H5WB), O3W(H3WA,H3WB),
  O4W(H4WA,H4WB), O33(H33B,H33C), O35(H35A,H35B), N10A(H10C,H10D)
7.b Free rotating group:
 C69(O41,N23,C66,C65), C70(O43,N22,C76,C1H), C7S(O6S,N8S,C9S,C10S), C2S(O1S,
 N3S,C4S,C5S), C63(O32,N18,C64,C1L), C67(O31,N17,C72,C1M)
7.c Rotating group:
 N8(H8A,H8B), N10(H10A,H10B)
7.d Secondary CH2 refined with riding coordinates:
 N15(H15A,H15B), N16(H16A,H16B), N16(H16C,H16D), N19(H19D,H19E), N19A(H19F,H19G)
7.e Me refined with riding coordinates:
 C02K(H02A,H02B,H02C), C02O(H02D,H02E,H02F), C68(H68A,H68B,H68C), C75(H75A,
 H75B,H75C), C66(H66A,H66B,H66C), C65(H65A,H65B,H65C), C25A(H25A,H25B,H25C),
 C19A(H19A,H19B,H19C), C76(H76A,H76B,H76C), C1H(H1HA,H1HB,H1HC), C9S(H9SA,H9SB,
 H9SC), C10S(H10E,H10F,H10G), C4S(H4SA,H4SB,H4SC), C5S(H5SA,H5SB,H5SC),
 C64(H64A,H64B,H64C), C1L(H1LA,H1LB,H1LC), C72(H72A,H72B,H72C), C1M(H1MA,H1MB,
 H1MC), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C73A(H73D,H73E,H73F),
 C71A(H71D,H71E,H71F)
7.f Aromatic/amide H refined with riding coordinates:
 C41(H41), C51(H51), C53(H53), C37(H37), C39(H39), C55(H55), C20(H20),
 C18(H18), C48(H48), C22(H22), C47(H47), C1(H1), C5(H5), C44(H44), C2(H2),
 C45(H45), C4(H4), C25(H25), C29(H29), C26(H26), C15(H15), C28(H28), C14(H14),
 C34(H34), C30(H30), C33(H33), C11(H11), C31(H31), C12(H12), C58(H58), C59(H59),
  C61(H61), C62(H62), C9(H9), C10(H10), C6(H6), C7(H7), C69(H69), C70(H70),
 C7S(H7S), C2S(H2S), C63(H63), C67(H67), C31A(H31A), C30A(H30A), C34A(H34A),
 C33A(H33A)
7.g Fitted hexagon refined as free rotating group:
 N13(C58,C59,C60,C61,C62), C8(C9,C10,N3,C6,C7), C32A(C31A,C30A,N9,C34A,C33A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo6 Mo 0.22003(4) 0.72190(3) 0.28750(3) 0.02802(18) Uani 1 1 d . . . . .
Mo4 Mo 0.26641(4) 0.19904(3) 0.53492(3) 0.03115(19) Uani 1 1 d . . . . .
Mo3 Mo 0.38061(4) 0.14058(3) 0.53416(3) 0.02949(19) Uani 1 1 d . . . . .
Mo2 Mo 0.75506(4) 0.34285(3) 0.35059(3) 0.03199(19) Uani 1 1 d D . . . .
Mo5 Mo 0.13347(4) 0.67861(3) 0.33136(3) 0.03275(19) Uani 1 1 d D . . . .
Mo1 Mo 0.71976(4) 0.45548(4) 0.30512(3) 0.0336(2) Uani 1 1 d . . . . .
O16 O 0.7065(3) 0.2499(3) 0.6295(2) 0.0310(13) Uani 1 1 d . . . . .
O28 O 0.5574(3) 0.7904(3) 0.3987(2) 0.0320(13) Uani 1 1 d . . . . .
O21 O 0.2301(3) 0.4986(3) 0.6149(2) 0.0335(13) Uani 1 1 d . . . . .
O13 O 0.7238(3) 0.2879(3) 0.4047(2) 0.0369(14) Uani 1 1 d . . . . .
O5 O 0.3366(3) 0.2242(3) 0.5029(2) 0.0348(13) Uani 1 1 d . . . . .
O9 O 0.2174(3) 0.6383(2) 0.3227(2) 0.0316(13) Uani 1 1 d . . . . .
O6 O 0.3234(3) 0.1284(3) 0.5785(2) 0.0325(13) Uani 1 1 d . . . . .
O26 O 0.3228(3) 0.6977(3) 0.2891(2) 0.0344(13) Uani 1 1 d . . . . .
O10 O 0.1509(3) 0.7678(3) 0.3123(2) 0.0357(13) Uani 1 1 d . . . . .
O18 O 0.4722(3) 0.1655(3) 0.5173(2) 0.0364(14) Uani 1 1 d . . . . .
O15 O 0.7841(3) 0.2891(3) 0.5923(2) 0.0330(13) Uani 1 1 d . . . . .
O22 O 0.1995(3) 0.5968(3) 0.5733(2) 0.0329(13) Uani 1 1 d . . . . .
O20 O 0.2213(3) 0.2953(3) 0.5182(2) 0.0399(14) Uani 1 1 d . . . . .
O30 O 0.6483(3) 0.5329(3) 0.3054(2) 0.0370(14) Uani 1 1 d . . . . .
O27 O 0.6588(3) 0.7385(3) 0.3995(2) 0.0365(14) Uani 1 1 d . . . . .
O1 O 0.6732(3) 0.4006(3) 0.3423(2) 0.0364(13) Uani 1 1 d . . . . .
O24 O 0.1331(3) 0.6022(3) 0.3831(2) 0.0389(14) Uani 1 1 d . . . . .
O17 O 0.4304(3) 0.1882(3) 0.4306(2) 0.0395(14) Uani 1 1 d . . . . .
O2 O 0.8108(3) 0.4075(3) 0.3275(2) 0.0390(14) Uani 1 1 d . . . . .
O12 O 0.1739(3) 0.7067(3) 0.2236(2) 0.0413(15) Uani 1 1 d . . . . .
O7 O 0.3493(3) 0.0841(3) 0.4860(2) 0.0414(15) Uani 1 1 d . . . . .
O8 O 0.2006(3) 0.1591(3) 0.4879(2) 0.0438(15) Uani 1 1 d . . . . .
O4 O 0.7269(3) 0.2872(3) 0.3010(2) 0.0425(15) Uani 1 1 d . . . . .
O25 O 0.3152(3) 0.5947(3) 0.2575(3) 0.0473(16) Uani 1 1 d . . . . .
O14 O 0.6137(3) 0.2572(3) 0.3511(2) 0.0485(16) Uani 1 1 d . . . . .
O19 O 0.1827(4) 0.2934(3) 0.4316(2) 0.0499(17) Uani 1 1 d . . . . .
N11 N 0.2548(4) 0.8229(3) 0.2734(3) 0.0334(16) Uani 1 1 d . . . . .
O23 O 0.1078(4) 0.5099(3) 0.3344(2) 0.0542(18) Uani 1 1 d . . . . .
O11 O 0.0612(3) 0.6522(3) 0.2802(3) 0.0519(18) Uani 1 1 d . . . . .
O3 O 0.6804(3) 0.4359(3) 0.2411(2) 0.0447(15) Uani 1 1 d . . . . .
N1 N 0.7841(4) 0.5366(3) 0.2874(3) 0.0376(17) Uani 1 1 d . . . . .
N7 N 0.4547(4) 0.0666(3) 0.5860(3) 0.0366(17) Uani 1 1 d . . . . .
N5 N 0.8588(5) 0.2926(6) 0.3867(5) 0.038(3) Uani 0.708(17) 1 d D U P A 2
O29 O 0.5432(4) 0.4805(3) 0.2679(3) 0.066(2) Uani 1 1 d . . . . .
C41 C 0.1571(4) 0.4319(4) 0.4271(3) 0.0298(18) Uani 1 1 d . . . . .
H41 H 0.146587 0.409396 0.394603 0.036 Uiso 1 1 calc R U . . .
C23 C 0.7243(4) 0.2628(4) 0.5902(3) 0.0314(19) Uani 1 1 d . . . . .
C42 C 0.2060(4) 0.5337(4) 0.5742(3) 0.0315(19) Uani 1 1 d . . . . .
C52 C 0.5478(4) 0.6922(4) 0.3481(3) 0.0292(18) Uani 1 1 d . . . . .
C57 C 0.5904(5) 0.7448(4) 0.3843(3) 0.0326(19) Uani 1 1 d . . . . .
C35 C 0.1946(4) 0.3228(4) 0.4731(3) 0.035(2) Uani 1 1 d . . . . .
C51 C 0.4699(4) 0.6940(4) 0.3301(3) 0.0321(19) Uani 1 1 d . . . . .
H51 H 0.445752 0.729862 0.339778 0.039 Uiso 1 1 calc R U . . .
C40 C 0.1486(4) 0.5010(4) 0.4282(3) 0.0300(18) Uani 1 1 d . . . . .
C54 C 0.5429(4) 0.5881(4) 0.3033(3) 0.035(2) Uani 1 1 d . . . . .
C53 C 0.5826(4) 0.6392(4) 0.3342(3) 0.0316(19) Uani 1 1 d . . . . .
H53 H 0.633992 0.638006 0.345949 0.038 Uiso 1 1 calc R U . . .
C38 C 0.1872(4) 0.4989(4) 0.5223(3) 0.0302(18) Uani 1 1 d . . . . .
C36 C 0.1813(4) 0.3961(4) 0.4743(3) 0.0332(19) Uani 1 1 d . . . . .
C24 C 0.4785(5) 0.1876(4) 0.4748(3) 0.034(2) Uani 1 1 d . . . . .
C37 C 0.1955(4) 0.4294(4) 0.5218(3) 0.0318(18) Uani 1 1 d . . . . .
H37 H 0.210696 0.405174 0.553714 0.038 Uiso 1 1 calc R U . . .
C39 C 0.1642(4) 0.5336(4) 0.4755(3) 0.0327(19) Uani 1 1 d . . . . .
H39 H 0.159028 0.580632 0.475872 0.039 Uiso 1 1 calc R U . . .
C43 C 0.1271(5) 0.5387(4) 0.3765(4) 0.038(2) Uani 1 1 d . . . . .
C49 C 0.3503(4) 0.6436(4) 0.2798(3) 0.0316(19) Uani 1 1 d . . . . .
C50 C 0.4304(5) 0.6432(4) 0.2986(3) 0.0306(18) Uani 1 1 d . . . . .
C55 C 0.4668(4) 0.5896(4) 0.2859(3) 0.035(2) Uani 1 1 d . . . . .
H55 H 0.439878 0.553913 0.265345 0.042 Uiso 1 1 calc R U . . .
N2 N 0.9057(4) 0.6713(5) 0.2370(4) 0.065(3) Uani 1 1 d . . . . .
H2A H 0.918365 0.652874 0.212184 0.078 Uiso 1 1 d R U . . .
H2B H 0.879475 0.707024 0.224584 0.078 Uiso 1 1 d R U . . .
N12 N 0.3066(5) 1.0125(4) 0.2340(4) 0.062(2) Uani 1 1 d . . . . .
H12A H 0.306958 1.012407 0.201729 0.075 Uiso 1 1 d R U . . .
H12B H 0.274618 1.041618 0.236479 0.075 Uiso 1 1 d R U . . .
C20 C 0.6038(4) 0.2228(4) 0.5311(3) 0.0317(19) Uani 1 1 d . . . . .
H20 H 0.590947 0.214533 0.561098 0.038 Uiso 1 1 calc R U . . .
C21 C 0.5539(4) 0.2108(4) 0.4808(3) 0.0295(18) Uani 1 1 d . . . . .
C16 C 0.6598(5) 0.2644(4) 0.3960(3) 0.037(2) Uani 1 1 d . . . . .
C19 C 0.6721(4) 0.2467(4) 0.5369(3) 0.0307(18) Uani 1 1 d . . . . .
C18 C 0.6915(5) 0.2594(4) 0.4930(3) 0.036(2) Uani 1 1 d . . . . .
H18 H 0.738558 0.275260 0.497241 0.043 Uiso 1 1 calc R U . . .
C48 C 0.3120(5) 0.8346(4) 0.2577(4) 0.039(2) Uani 1 1 d . . . . .
H48 H 0.341483 0.797744 0.256198 0.047 Uiso 1 1 calc R U . . .
N8 N 0.5635(5) -0.1004(4) 0.6663(4) 0.072(3) Uani 1 1 d . . . . .
H8A H 0.569079 -0.096579 0.699764 0.087 Uiso 1 1 d R U . . .
H8B H 0.536270 -0.135327 0.653089 0.087 Uiso 1 1 d R U . . .
C22 C 0.5724(5) 0.2236(4) 0.4372(3) 0.0344(19) Uani 1 1 d . . . . .
H22 H 0.538384 0.215459 0.403194 0.041 Uiso 1 1 calc R U . . .
C56 C 0.5801(5) 0.5296(5) 0.2907(4) 0.044(2) Uani 1 1 d . . . . .
C17 C 0.6411(5) 0.2486(4) 0.4430(3) 0.036(2) Uani 1 1 d . . . . .
C47 C 0.3300(5) 0.8956(4) 0.2439(4) 0.045(2) Uani 1 1 d . . . . .
H47 H 0.370890 0.900198 0.233337 0.054 Uiso 1 1 calc R U . . .
C27 C 0.5301(5) -0.0444(4) 0.6405(4) 0.051(3) Uani 1 1 d . . . . .
C1 C 0.8563(6) 0.5363(5) 0.3067(4) 0.052(3) Uani 1 1 d . . . . .
H1 H 0.879851 0.504902 0.333257 0.062 Uiso 1 1 calc R U . . .
C5 C 0.7526(5) 0.5836(5) 0.2525(4) 0.049(2) Uani 1 1 d . . . . .
H5 H 0.701281 0.586398 0.239550 0.059 Uiso 1 1 calc R U . . .
C46 C 0.2879(6) 0.9515(5) 0.2453(4) 0.053(3) Uani 1 1 d . . . . .
C44 C 0.2156(5) 0.8767(4) 0.2753(4) 0.054(3) Uani 1 1 d . . . . .
H44 H 0.176293 0.870917 0.287473 0.065 Uiso 1 1 calc R U . . .
C2 C 0.8984(5) 0.5794(5) 0.2900(4) 0.055(3) Uani 1 1 d . . . . .
H2 H 0.949665 0.576126 0.304151 0.066 Uiso 1 1 calc R U . . .
C3 C 0.8662(5) 0.6273(5) 0.2530(4) 0.046(2) Uani 1 1 d . . . . .
N15 N 0.2877(6) 0.2358(5) 0.3950(4) 0.081(3) Uiso 1 1 d . . . . .
H15A H 0.330397 0.214028 0.410375 0.098 Uiso 1 1 calc R U . . .
H15B H 0.270015 0.245966 0.420863 0.098 Uiso 1 1 calc R U . . .
C45 C 0.2284(6) 0.9394(5) 0.2610(5) 0.068(4) Uani 1 1 d . . . . .
H45 H 0.196832 0.974899 0.261714 0.081 Uiso 1 1 calc R U . . .
C4 C 0.7908(6) 0.6275(5) 0.2347(4) 0.057(3) Uani 1 1 d . . . . .
H4 H 0.765463 0.659347 0.209094 0.068 Uiso 1 1 calc R U . . .
C25 C 0.4680(6) 0.0592(5) 0.6368(4) 0.057(3) Uani 1 1 d . . . . .
H25 H 0.451640 0.092789 0.654609 0.068 Uiso 1 1 calc R U . . .
C29 C 0.4833(6) 0.0203(5) 0.5641(4) 0.065(3) Uani 1 1 d . . . . .
H29 H 0.476294 0.025065 0.527904 0.078 Uiso 1 1 calc R U . . .
C26 C 0.5044(6) 0.0053(5) 0.6654(4) 0.061(3) Uani 1 1 d . . . . .
H26 H 0.511900 0.002035 0.701781 0.073 Uiso 1 1 calc R U . . .
C15 C 0.9227(7) 0.3238(8) 0.3916(8) 0.061(4) Uani 0.708(17) 1 d D U P A 2
H15 H 0.921829 0.369416 0.382235 0.073 Uiso 0.708(17) 1 calc R U P A 2
C28 C 0.5223(6) -0.0341(5) 0.5900(5) 0.064(3) Uani 1 1 d . . . . .
H28 H 0.543451 -0.063932 0.572353 0.077 Uiso 1 1 calc R U . . .
C14 C 0.9884(8) 0.2910(9) 0.4097(10) 0.084(5) Uani 0.708(17) 1 d D U P A 2
H14 H 1.031539 0.314790 0.413343 0.101 Uiso 0.708(17) 1 calc R U P A 2
C02K C 0.2395(8) 0.1916(7) 0.3606(5) 0.089(4) Uiso 1 1 d . . . . .
H02A H 0.233856 0.151987 0.379850 0.133 Uiso 1 1 calc R U . . .
H02B H 0.192419 0.213297 0.344573 0.133 Uiso 1 1 calc R U . . .
H02C H 0.258381 0.178408 0.333116 0.133 Uiso 1 1 calc R U . . .
C34 C 0.2004(7) 0.2541(6) 0.6163(5) 0.065(3) Uani 0.893(9) 1 d D U P B 1
H34 H 0.219237 0.295212 0.609336 0.078 Uiso 0.893(9) 1 calc R U P B 1
C30 C 0.1755(7) 0.1441(6) 0.5977(5) 0.068(3) Uani 0.893(9) 1 d D U P B 1
H30 H 0.179927 0.104998 0.579444 0.081 Uiso 0.893(9) 1 calc R U P B 1
C33 C 0.1672(8) 0.2531(7) 0.6534(6) 0.084(3) Uani 0.893(9) 1 d D U P B 1
H33 H 0.166559 0.291719 0.673404 0.101 Uiso 0.893(9) 1 calc R U P B 1
C02O C 0.3035(9) 0.2994(8) 0.3729(6) 0.107(5) Uiso 1 1 d . . . . .
H02D H 0.337782 0.325737 0.400952 0.160 Uiso 1 1 calc R U . . .
H02E H 0.324435 0.289704 0.345943 0.160 Uiso 1 1 calc R U . . .
H02F H 0.258473 0.324593 0.357400 0.160 Uiso 1 1 calc R U . . .
C11 C 0.8621(7) 0.2270(6) 0.4013(7) 0.065(4) Uani 0.708(17) 1 d D U P A 2
H11 H 0.818766 0.204662 0.399540 0.077 Uiso 0.708(17) 1 calc R U P A 2
N16 N 0.5233(9) 0.3608(8) 0.3072(6) 0.136(5) Uiso 1 1 d D . . . .
H16A H 0.558495 0.331362 0.324675 0.164 Uiso 0.42(3) 1 calc R U P C 1
H16B H 0.544495 0.392289 0.293355 0.164 Uiso 0.42(3) 1 calc R U P C 1
H16C H 0.563375 0.341565 0.330540 0.164 Uiso 0.58(3) 1 calc R U P C 2
H16D H 0.525338 0.405585 0.312525 0.164 Uiso 0.58(3) 1 calc R U P C 2
C31 C 0.1368(9) 0.1406(7) 0.6309(6) 0.097(4) Uani 0.893(9) 1 d D U P B 1
H31 H 0.111719 0.100991 0.633058 0.116 Uiso 0.893(9) 1 calc R U P B 1
C32 C 0.1346(9) 0.1946(7) 0.6608(6) 0.091(3) Uani 0.893(9) 1 d D U P B 1
C13 C 0.9924(8) 0.2238(8) 0.4227(9) 0.089(5) Uani 0.708(17) 1 d D U P A 2
N6 N 1.0547(9) 0.1916(10) 0.4385(11) 0.135(9) Uani 0.708(17) 1 d D U P A 2
H6A H 1.089287 0.220997 0.452047 0.161 Uiso 0.708(17) 1 d R U P A 2
H6B H 1.053097 0.155147 0.455967 0.161 Uiso 0.708(17) 1 d R U P A 2
N10 N 0.0903(9) 0.1906(9) 0.6927(6) 0.131(5) Uani 0.893(9) 1 d . U P B 1
H10A H 0.109547 0.163765 0.721275 0.158 Uiso 0.893(9) 1 d R U P B 1
H10B H 0.086313 0.231383 0.705776 0.158 Uiso 0.893(9) 1 d R U P B 1
C12 C 0.9273(8) 0.1922(8) 0.4187(9) 0.094(6) Uani 0.708(17) 1 d D U P A 2
H12 H 0.927593 0.146591 0.427962 0.112 Uiso 0.708(17) 1 calc R U P A 2
N13 N 0.803(2) 0.0339(16) 0.3882(15) 0.319(18) Uiso 0.692(13) 1 d G U P . .
C58 C 0.733(2) 0.0597(17) 0.3736(11) 0.335(19) Uiso 0.692(13) 1 d G U P . .
H58 H 0.707973 0.072360 0.338290 0.402 Uiso 0.692(13) 1 calc R U P . .
C59 C 0.6996(16) 0.0668(15) 0.4107(14) 0.304(18) Uiso 0.692(13) 1 d DG U P . .
H59 H 0.651982 0.084429 0.400785 0.365 Uiso 0.692(13) 1 calc R U P . .
C60 C 0.7360(18) 0.0482(13) 0.4624(12) 0.321(19) Uiso 0.692(13) 1 d DG U P . .
C61 C 0.8057(18) 0.0225(14) 0.4770(12) 0.305(19) Uiso 0.692(13) 1 d DG U P . .
H61 H 0.830553 0.009789 0.512346 0.366 Uiso 0.692(13) 1 calc R U P . .
C62 C 0.8389(16) 0.0153(16) 0.4399(18) 0.325(19) Uiso 0.692(13) 1 d G U P . .
H62 H 0.886545 -0.002281 0.449852 0.390 Uiso 0.692(13) 1 calc R U P . .
C68 C 0.4692(18) 0.3237(17) 0.2618(13) 0.096(13) Uiso 0.42(3) 1 d D . P C 1
H68A H 0.494169 0.304646 0.239600 0.143 Uiso 0.42(3) 1 calc R U P C 1
H68B H 0.446952 0.287830 0.275409 0.143 Uiso 0.42(3) 1 calc R U P C 1
H68C H 0.431629 0.354519 0.241127 0.143 Uiso 0.42(3) 1 calc R U P C 1
C75 C 0.499(3) 0.394(2) 0.3465(17) 0.17(2) Uiso 0.42(3) 1 d D . P C 1
H75A H 0.540365 0.415521 0.372929 0.250 Uiso 0.42(3) 1 calc R U P C 1
H75B H 0.462519 0.427770 0.329221 0.250 Uiso 0.42(3) 1 calc R U P C 1
H75C H 0.477842 0.361081 0.363502 0.250 Uiso 0.42(3) 1 calc R U P C 1
N4 N 1.0542(16) 0.210(3) 0.4751(18) 0.118(14) Uani 0.292(17) 1 d D U P A 1
H4A H 1.090908 0.234828 0.475175 0.142 Uiso 0.292(17) 1 d R U P A 1
H4B H 1.059628 0.166378 0.478835 0.142 Uiso 0.292(17) 1 d R U P A 1
C8 C 0.9907(11) 0.2353(17) 0.4465(16) 0.096(8) Uani 0.292(17) 1 d DG U P A 1
C9 C 0.9859(11) 0.2799(19) 0.4064(16) 0.086(8) Uani 0.292(17) 1 d DG U P A 1
H9 H 1.027390 0.289164 0.397407 0.103 Uiso 0.292(17) 1 calc R U P A 1
C10 C 0.9205(13) 0.3110(17) 0.3796(14) 0.071(8) Uani 0.292(17) 1 d DG U P A 1
H10 H 0.917239 0.341472 0.352179 0.085 Uiso 0.292(17) 1 calc R U P A 1
N3 N 0.8599(10) 0.2974(16) 0.3928(14) 0.068(8) Uani 0.292(17) 1 d DG U P A 1
C6 C 0.8646(11) 0.2528(17) 0.4329(14) 0.082(8) Uani 0.292(17) 1 d DG U P A 1
H6 H 0.823188 0.243498 0.441922 0.098 Uiso 0.292(17) 1 calc R U P A 1
C7 C 0.9301(14) 0.2217(16) 0.4598(14) 0.091(8) Uani 0.292(17) 1 d DG U P A 1
H7 H 0.933338 0.191189 0.487151 0.109 Uiso 0.292(17) 1 calc R U P A 1
C69 C 0.2934(9) 0.4181(7) 0.1129(6) 0.341(19) Uiso 1 1 d G U . . .
H69 H 0.288287 0.373088 0.101597 0.410 Uiso 1 1 calc R U . . .
O41 O 0.3546(8) 0.4413(9) 0.1285(6) 0.219(7) Uiso 1 1 d G U . . .
N23 N 0.2320(8) 0.4514(8) 0.1103(5) 0.232(10) Uiso 1 1 d DG U . . .
C66 C 0.1614(9) 0.4197(12) 0.0912(9) 0.287(17) Uiso 1 1 d DG U . . .
H66A H 0.124382 0.451514 0.092353 0.430 Uiso 1 1 calc R U . . .
H66B H 0.151046 0.404884 0.054970 0.430 Uiso 1 1 calc R U . . .
H66C H 0.161244 0.381174 0.113240 0.430 Uiso 1 1 calc R U . . .
C65 C 0.2354(10) 0.5206(9) 0.1269(10) 0.253(15) Uiso 1 1 d DG U . . .
H65A H 0.186548 0.536369 0.122377 0.380 Uiso 1 1 calc R U . . .
H65B H 0.266071 0.524155 0.163845 0.380 Uiso 1 1 calc R U . . .
H65C H 0.255804 0.547769 0.105541 0.380 Uiso 1 1 calc R U . . .
C25A C 0.4572(18) 0.333(2) 0.3113(15) 0.169(18) Uiso 0.58(3) 1 d D . P C 2
H25A H 0.456210 0.340685 0.346592 0.254 Uiso 0.58(3) 1 calc R U P C 2
H25B H 0.415047 0.353633 0.285390 0.254 Uiso 0.58(3) 1 calc R U P C 2
H25C H 0.456075 0.284580 0.304821 0.254 Uiso 0.58(3) 1 calc R U P C 2
C19A C 0.515(2) 0.343(2) 0.2487(11) 0.179(19) Uiso 0.58(3) 1 d D . P C 2
H19A H 0.557446 0.359962 0.241341 0.268 Uiso 0.58(3) 1 calc R U P C 2
H19B H 0.512291 0.294714 0.244019 0.268 Uiso 0.58(3) 1 calc R U P C 2
H19C H 0.471263 0.363767 0.224588 0.268 Uiso 0.58(3) 1 calc R U P C 2
C70 C 0.5420(15) 0.6564(17) 0.1868(12) 0.168(18) Uiso 0.389(12) 1 d DG U P D 1
H70 H 0.592798 0.657224 0.194157 0.202 Uiso 0.389(12) 1 calc R U P D 1
O43 O 0.515(2) 0.7053(16) 0.1996(14) 0.22(2) Uiso 0.389(12) 1 d DG U P D 1
N22 N 0.5056(15) 0.6008(15) 0.1628(10) 0.184(16) Uiso 0.389(12) 1 d DG U P D 1
C76 C 0.542(2) 0.545(2) 0.1492(19) 0.19(2) Uiso 0.389(12) 1 d DG U P D 1
H76A H 0.507230 0.510298 0.132402 0.291 Uiso 0.389(12) 1 calc R U P D 1
H76B H 0.566108 0.560232 0.124863 0.291 Uiso 0.389(12) 1 calc R U P D 1
H76C H 0.578910 0.527365 0.180935 0.291 Uiso 0.389(12) 1 calc R U P D 1
C1H C 0.4278(15) 0.5957(18) 0.1502(16) 0.129(16) Uiso 0.389(12) 1 d DG U P D 1
H1HA H 0.410821 0.552728 0.133282 0.193 Uiso 0.389(12) 1 calc R U P D 1
H1HB H 0.416439 0.598932 0.182439 0.193 Uiso 0.389(12) 1 calc R U P D 1
H1HC H 0.403621 0.631806 0.126368 0.193 Uiso 0.389(12) 1 calc R U P D 1
C7S C -0.0738(13) 0.2848(10) 0.2551(8) 0.269(19) Uiso 0.611(12) 1 d DG U P D 2
H7S H -0.073701 0.237479 0.255042 0.323 Uiso 0.611(12) 1 calc R U P D 2
O6S O -0.1322(11) 0.3125(14) 0.2347(9) 0.195(11) Uiso 0.611(12) 1 d DG U P D 2
N8S N -0.0089(11) 0.3158(10) 0.2778(7) 0.275(17) Uiso 0.611(12) 1 d DG U P D 2
C9S C 0.0578(13) 0.2787(15) 0.3011(12) 0.193(17) Uiso 0.611(12) 1 d DG U P D 2
H9SA H 0.098192 0.309808 0.315246 0.290 Uiso 0.611(12) 1 calc R U P D 2
H9SB H 0.053854 0.250611 0.329406 0.290 Uiso 0.611(12) 1 calc R U P D 2
H9SC H 0.066232 0.250668 0.274330 0.290 Uiso 0.611(12) 1 calc R U P D 2
C10S C -0.0046(13) 0.3882(11) 0.2793(13) 0.158(13) Uiso 0.611(12) 1 d DG U P D
2
H10E H 0.045785 0.401849 0.296925 0.237 Uiso 0.611(12) 1 calc R U P D 2
H10F H -0.022110 0.405663 0.243447 0.237 Uiso 0.611(12) 1 calc R U P D 2
H10G H -0.034522 0.405668 0.298512 0.237 Uiso 0.611(12) 1 calc R U P D 2
C2S C 0.0084(12) 0.5403(8) 0.5353(8) 0.075(8) Uiso 0.440(11) 1 d G U P E -1
H2S H 0.003730 0.586416 0.527152 0.090 Uiso 0.440(11) 1 calc R U P E -1
O1S O 0.0248(13) 0.5248(14) 0.5815(7) 0.156(12) Uiso 0.440(11) 1 d G U P E -1
N3S N -0.0039(12) 0.4970(9) 0.4944(7) 0.087(6) Uiso 0.440(11) 1 d DG U P E -1
C4S C -0.0231(18) 0.5202(16) 0.4408(7) 0.118(13) Uiso 0.440(11) 1 d DG U P E -1
H4SA H -0.029589 0.481841 0.417329 0.177 Uiso 0.440(11) 1 calc R U P E -1
H4SB H -0.068306 0.545573 0.431093 0.177 Uiso 0.440(11) 1 calc R U P E -1
H4SC H 0.015557 0.548696 0.437753 0.177 Uiso 0.440(11) 1 calc R U P E -1
C5S C 0.002(2) 0.4256(8) 0.5037(11) 0.120(13) Uiso 0.440(11) 1 d DG U P E -1
H5SA H -0.008194 0.402208 0.470252 0.180 Uiso 0.440(11) 1 calc R U P E -1
H5SB H 0.051558 0.414794 0.526825 0.180 Uiso 0.440(11) 1 calc R U P E -1
H5SC H -0.032273 0.411548 0.520245 0.180 Uiso 0.440(11) 1 calc R U P E -1
N14 N 0.704(3) 0.060(2) 0.5022(19) 0.50(3) Uiso 0.692(13) 1 d D U P . .
H14A H 0.741136 0.049876 0.532113 0.600 Uiso 0.692(13) 1 d R U P . .
H14B H 0.663616 0.036806 0.501793 0.600 Uiso 0.692(13) 1 d R U P . .
C63 C 0.0780(7) 0.7793(6) 0.3891(5) 0.064(5) Uiso 0.644(15) 1 d G U P F 1
H63 H 0.109222 0.808228 0.379280 0.076 Uiso 0.644(15) 1 calc R U P F 1
O32 O 0.0640(8) 0.7255(6) 0.3667(6) 0.068(6) Uiso 0.644(15) 1 d DG U P F 1
N18 N 0.0526(10) 0.8012(8) 0.4268(6) 0.171(11) Uiso 0.644(15) 1 d DG U P F 1
C64 C 0.0722(17) 0.8659(11) 0.4513(10) 0.31(3) Uiso 0.644(15) 1 d DG U P F 1
H64A H 0.048595 0.872457 0.477256 0.470 Uiso 0.644(15) 1 calc R U P F 1
H64B H 0.124792 0.868304 0.468681 0.470 Uiso 0.644(15) 1 calc R U P F 1
H64C H 0.056399 0.900778 0.424522 0.470 Uiso 0.644(15) 1 calc R U P F 1
C1L C 0.0045(18) 0.7597(14) 0.4440(12) 0.233(19) Uiso 0.644(15) 1 d DG U P F 1
H1LA H -0.008278 0.783218 0.471131 0.349 Uiso 0.644(15) 1 calc R U P F 1
H1LB H -0.039545 0.750182 0.414150 0.349 Uiso 0.644(15) 1 calc R U P F 1
H1LC H 0.028969 0.717893 0.458320 0.349 Uiso 0.644(15) 1 calc R U P F 1
C67 C 0.0315(12) 0.7006(12) 0.3963(9) 0.042(7) Uiso 0.308(13) 1 d G U P F 2
H67 H -0.007918 0.676679 0.372574 0.050 Uiso 0.308(13) 1 calc R U P F 2
O31 O 0.0732(14) 0.7278(11) 0.3781(11) 0.047(9) Uiso 0.308(13) 1 d DG U P F 2
N17 N 0.037(2) 0.702(2) 0.4474(11) 0.20(2) Uiso 0.308(13) 1 d DG U P F 2
C72 C -0.016(4) 0.668(3) 0.465(2) 0.47(7) Uiso 0.308(13) 1 d DG U P F 2
H72A H -0.002804 0.674701 0.503191 0.699 Uiso 0.308(13) 1 calc R U P F 2
H72B H -0.064066 0.686288 0.447103 0.699 Uiso 0.308(13) 1 calc R U P F 2
H72C H -0.015556 0.620336 0.457889 0.699 Uiso 0.308(13) 1 calc R U P F 2
C1M C 0.095(4) 0.737(4) 0.4862(11) 0.30(4) Uiso 0.308(13) 1 d DG U P F 2
H1MA H 0.090569 0.732963 0.520745 0.451 Uiso 0.308(13) 1 calc R U P F 2
H1MB H 0.141791 0.718518 0.487450 0.451 Uiso 0.308(13) 1 calc R U P F 2
H1MC H 0.093386 0.784536 0.476686 0.451 Uiso 0.308(13) 1 calc R U P F 2
O34 O 0.4982(18) 0.4374(17) 0.1641(13) 0.150(18) Uiso 0.39(3) 1 d . . P . .
H34B H 0.506489 0.465166 0.190072 0.226 Uiso 0.39(3) 1 d R U P . .
H34C H 0.451349 0.437416 0.149082 0.226 Uiso 0.39(3) 1 d R U P . .
O1W O 0.0340(16) 0.0583(14) 0.4848(11) 0.170(11) Uiso 0.5 1 d . . P . .
H1WA H 0.077687 0.061001 0.507539 0.255 Uiso 0.5 1 d R U P . .
H1WB H 0.010137 0.035931 0.500929 0.255 Uiso 0.5 1 d R U P . .
O2W O 0.6292(18) 0.4264(18) 0.4343(13) 0.21(2) Uiso 0.50(3) 1 d . . P G 2
H2WA H 0.634963 0.384656 0.428329 0.313 Uiso 0.50(3) 1 d R U P G 2
H2WB H 0.633273 0.447236 0.407439 0.313 Uiso 0.50(3) 1 d R U P G 2
O5W O -0.1394(15) 0.3811(14) 0.2405(11) 0.113(10) Uiso 0.389(12) 1 d . . P D 1
H5WA H -0.099660 0.399785 0.260791 0.170 Uiso 0.389(12) 1 d R U P D 1
H5WB H -0.167060 0.379785 0.259371 0.170 Uiso 0.389(12) 1 d R U P D 1
O3W O 0.315(2) 0.057(2) 0.6924(14) 0.290(19) Uiso 0.611(12) 1 d . . P D 2
H3WA H 0.279284 0.052126 0.703621 0.434 Uiso 0.611(12) 1 d R U P D 2
H3WB H 0.327864 0.098916 0.699271 0.434 Uiso 0.611(12) 1 d R U P D 2
O4W O 0.0021(18) 0.4277(18) 0.3144(13) 0.150(13) Uiso 0.389(12) 1 d . . P D 1
H4WA H 0.009047 0.385834 0.309306 0.224 Uiso 0.389(12) 1 d R U P D 1
H4WB H 0.042717 0.446894 0.316716 0.224 Uiso 0.389(12) 1 d R U P D 1
C71 C 0.6726(13) 0.4267(13) 0.5521(9) 0.122(9) Uiso 0.659(12) 1 d D U P H 1
H71A H 0.724369 0.428613 0.557445 0.183 Uiso 0.659(12) 1 calc R U P H 1
H71B H 0.653717 0.382576 0.538790 0.183 Uiso 0.659(12) 1 calc R U P H 1
H71C H 0.646893 0.460711 0.526622 0.183 Uiso 0.659(12) 1 calc R U P H 1
N19 N 0.6621(14) 0.4385(15) 0.6010(9) 0.171(11) Uiso 0.659(12) 1 d D U P H 1
H19D H 0.679437 0.479374 0.613718 0.205 Uiso 0.659(12) 1 calc R U P H 1
H19E H 0.685738 0.407225 0.624954 0.205 Uiso 0.659(12) 1 calc R U P H 1
C73 C 0.5820(17) 0.435(3) 0.5902(16) 0.271(19) Uiso 0.659(12) 1 d D U P H 1
H73A H 0.572492 0.442802 0.622735 0.406 Uiso 0.659(12) 1 calc R U P H 1
H73B H 0.557214 0.468877 0.564308 0.406 Uiso 0.659(12) 1 calc R U P H 1
H73C H 0.564038 0.390742 0.576477 0.406 Uiso 0.659(12) 1 calc R U P H 1
C73A C 0.478(2) 0.3536(19) 0.5242(18) 0.112(15) Uiso 0.341(12) 1 d D U P H 2
H73D H 0.443708 0.320869 0.502080 0.167 Uiso 0.341(12) 1 calc R U P H 2
H73E H 0.504400 0.374758 0.504081 0.167 Uiso 0.341(12) 1 calc R U P H 2
H73F H 0.511557 0.331232 0.554885 0.167 Uiso 0.341(12) 1 calc R U P H 2
N19A N 0.4358(19) 0.4062(18) 0.5419(15) 0.118(13) Uiso 0.341(12) 1 d D U P H 2
H19F H 0.403808 0.426775 0.513480 0.142 Uiso 0.341(12) 1 calc R U P H 2
H19G H 0.410401 0.386677 0.560282 0.142 Uiso 0.341(12) 1 calc R U P H 2
C71A C 0.485(2) 0.4541(19) 0.5741(16) 0.100(13) Uiso 0.341(12) 1 d D U P H 2
H71D H 0.457680 0.487934 0.585512 0.150 Uiso 0.341(12) 1 calc R U P H 2
H71E H 0.518862 0.431829 0.604919 0.150 Uiso 0.341(12) 1 calc R U P H 2
H71F H 0.511706 0.475355 0.554115 0.150 Uiso 0.341(12) 1 calc R U P H 2
O33 O 0.319(2) 0.489(2) 0.3815(14) 0.145(14) Uiso 0.341(12) 1 d . . P H 2
H33B H 0.280666 0.470254 0.360051 0.217 Uiso 0.341(12) 1 d R U P H 2
H33C H 0.313136 0.531874 0.381201 0.217 Uiso 0.341(12) 1 d R U P H 2
O35 O 0.3733(16) 0.3739(14) 0.5001(11) 0.216(12) Uiso 0.659(12) 1 d . . P H 1
H35A H 0.329023 0.371976 0.499849 0.324 Uiso 0.659(12) 1 d R U P H 1
H35B H 0.394453 0.335756 0.510349 0.324 Uiso 0.659(12) 1 d R U P H 1
C32A C 0.168(2) 0.225(3) 0.6766(10) 0.089(6) Uani 0.107(9) 1 d DG U P B 2
C31A C 0.227(2) 0.185(3) 0.6815(6) 0.086(6) Uani 0.107(9) 1 d DG U P B 2
H31A H 0.254088 0.165856 0.714439 0.103 Uiso 0.107(9) 1 calc R U P B 2
C30A C 0.2470(19) 0.173(2) 0.6381(7) 0.071(6) Uani 0.107(9) 1 d DG U P B 2
H30A H 0.287570 0.145144 0.641379 0.085 Uiso 0.107(9) 1 calc R U P B 2
N9 N 0.2074(4) 0.2004(4) 0.5898(3) 0.0461(18) Uani 1 1 d DG U . . .
C34A C 0.1480(18) 0.241(2) 0.5850(10) 0.074(6) Uani 0.107(9) 1 d DG U P B 2
H34A H 0.121020 0.259593 0.552042 0.089 Uiso 0.107(9) 1 calc R U P B 2
C33A C 0.128(2) 0.253(3) 0.6284(14) 0.084(6) Uani 0.107(9) 1 d DG U P B 2
H33A H 0.087538 0.280306 0.625102 0.101 Uiso 0.107(9) 1 calc R U P B 2
N10A N 0.147(3) 0.238(4) 0.7220(14) 0.105(10) Uani 0.107(9) 1 d D U P B 2
H10C H 0.122868 0.277241 0.718776 0.127 Uiso 0.107(9) 1 d R U P B 2
H10D H 0.118518 0.204111 0.725256 0.127 Uiso 0.107(9) 1 d R U P B 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
Mo6 Mo5 2.5514(10) . ?
Mo6 O16 2.291(5) 3_666 ?
Mo6 O9 1.943(5) . ?
Mo6 O26 2.069(6) . ?
Mo6 O10 1.951(6) . ?
Mo6 O12 1.686(6) . ?
Mo6 N11 2.218(6) . ?
Mo4 Mo3 2.5454(10) . ?
Mo4 O5 1.942(6) . ?
Mo4 O6 1.937(5) . ?
Mo4 O20 2.110(5) . ?
Mo4 O27 2.260(5) 3_666 ?
Mo4 O8 1.677(6) . ?
Mo4 N9 2.190(7) . ?
Mo3 O28 2.280(5) 3_666 ?
Mo3 O5 1.945(5) . ?
Mo3 O6 1.931(5) . ?
Mo3 O18 2.073(6) . ?
Mo3 O7 1.680(6) . ?
Mo3 N7 2.213(7) . ?
Mo2 Mo1 2.5569(10) . ?
Mo2 O13 2.096(6) . ?
Mo2 O22 2.297(5) 3_666 ?
Mo2 O1 1.936(5) . ?
Mo2 O2 1.941(6) . ?
Mo2 O4 1.691(6) . ?
Mo2 N5 2.183(8) . ?
Mo2 N3 2.184(13) . ?
Mo5 O9 1.928(5) . ?
Mo5 O10 1.929(5) . ?
Mo5 O15 2.242(5) 3_666 ?
Mo5 O24 2.086(5) . ?
Mo5 O11 1.693(6) . ?
Mo5 O32 2.145(10) . ?
Mo5 O31 2.247(14) . ?
Mo1 O21 2.251(5) 3_666 ?
Mo1 O30 2.100(5) . ?
Mo1 O1 1.932(6) . ?
Mo1 O2 1.939(6) . ?
Mo1 O3 1.689(6) . ?
Mo1 N1 2.219(7) . ?
O16 C23 1.264(9) . ?
O28 C57 1.264(9) . ?
O21 C42 1.261(9) . ?
O13 C16 1.289(10) . ?
O26 C49 1.279(9) . ?
O18 C24 1.285(10) . ?
O15 C23 1.275(9) . ?
O22 C42 1.272(9) . ?
O20 C35 1.281(10) . ?
O30 C56 1.264(10) . ?
O27 C57 1.270(10) . ?
O24 C43 1.288(10) . ?
O17 C24 1.247(10) . ?
O25 C49 1.232(9) . ?
O14 C16 1.251(10) . ?
O19 C35 1.223(10) . ?
N11 C48 1.358(11) . ?
N11 C44 1.340(11) . ?
O23 C43 1.219(10) . ?
N1 C1 1.334(12) . ?
N1 C5 1.330(11) . ?
N7 C25 1.325(11) . ?
N7 C29 1.331(12) . ?
N5 C15 1.372(13) . ?
N5 C11 1.373(14) . ?
O29 C56 1.254(11) . ?
C41 H41 0.9500 . ?
C41 C40 1.399(11) . ?
C41 C36 1.402(11) . ?
C23 C19 1.493(11) . ?
C42 C38 1.501(11) . ?
C52 C57 1.489(11) . ?
C52 C51 1.440(11) . ?
C52 C53 1.390(11) . ?
C35 C36 1.499(11) . ?
C51 H51 0.9500 . ?
C51 C50 1.386(11) . ?
C40 C39 1.381(11) . ?
C40 C43 1.523(11) . ?
C54 C53 1.385(11) . ?
C54 C55 1.406(11) . ?
C54 C56 1.487(12) . ?
C53 H53 0.9500 . ?
C38 C37 1.406(11) . ?
C38 C39 1.385(11) . ?
C36 C37 1.395(11) . ?
C24 C21 1.511(11) . ?
C37 H37 0.9500 . ?
C39 H39 0.9500 . ?
C49 C50 1.482(11) . ?
C50 C55 1.402(11) . ?
C55 H55 0.9500 . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8799 . ?
N2 C3 1.347(12) . ?
N12 H12A 0.8802 . ?
N12 H12B 0.8798 . ?
N12 C46 1.346(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.401(11) . ?
C20 C19 1.385(11) . ?
C21 C22 1.381(11) . ?
C16 C17 1.485(12) . ?
C19 C18 1.398(11) . ?
C18 H18 0.9500 . ?
C18 C17 1.396(11) . ?
C48 H48 0.9500 . ?
C48 C47 1.364(12) . ?
N8 H8A 0.8811 . ?
N8 H8B 0.8810 . ?
N8 C27 1.369(12) . ?
C22 H22 0.9500 . ?
C22 C17 1.400(11) . ?
C47 H47 0.9500 . ?
C47 C46 1.406(13) . ?
C27 C26 1.397(14) . ?
C27 C28 1.346(15) . ?
C1 H1 0.9500 . ?
C1 C2 1.382(13) . ?
C5 H5 0.9500 . ?
C5 C4 1.354(13) . ?
C46 C45 1.403(14) . ?
C44 H44 0.9500 . ?
C44 C45 1.367(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(12) . ?
C3 C4 1.395(13) . ?
N15 H15A 0.9100 . ?
N15 H15B 0.9100 . ?
N15 C02K 1.397(15) . ?
N15 C02O 1.491(17) . ?
C45 H45 0.9500 . ?
C4 H4 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.379(13) . ?
C29 H29 0.9500 . ?
C29 C28 1.381(14) . ?
C26 H26 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.381(14) . ?
C28 H28 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.392(15) . ?
C02K H02A 0.9800 . ?
C02K H02B 0.9800 . ?
C02K H02C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C33 1.382(13) . ?
C34 N9 1.331(12) . ?
C30 H30 0.9500 . ?
C30 C31 1.371(13) . ?
C30 N9 1.348(11) . ?
C33 H33 0.9500 . ?
C33 C32 1.387(14) . ?
C02O H02D 0.9800 . ?
C02O H02E 0.9800 . ?
C02O H02F 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.393(14) . ?
N16 H16A 0.9100 . ?
N16 H16B 0.9100 . ?
N16 H16C 0.9100 . ?
N16 H16D 0.9100 . ?
N16 C68 1.52(3) . ?
N16 C75 1.48(3) . ?
N16 C25A 1.46(3) . ?
N16 C19A 1.59(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.366(14) . ?
C32 N10 1.433(18) . ?
C13 N6 1.320(17) . ?
C13 C12 1.403(15) . ?
N6 H6A 0.8801 . ?
N6 H6B 0.8801 . ?
N10 H10A 0.9132 . ?
N10 H10B 0.9076 . ?
C12 H12 0.9500 . ?
N13 C58 1.3900 . ?
N13 C62 1.3900 . ?
C58 H58 0.9500 . ?
C58 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C60 1.3900 . ?
C60 C61 1.3900 . ?
C60 N14 1.45(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.3900 . ?
C62 H62 0.9500 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8803 . ?
N4 C8 1.33(2) . ?
C8 C9 1.3900 . ?
C8 C7 1.3900 . ?
C9 H9 0.9500 . ?
C9 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 N3 1.3900 . ?
N3 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C7 1.3900 . ?
C7 H7 0.9500 . ?
C69 H69 0.9500 . ?
C69 O41 1.2234 . ?
C69 N23 1.3633 . ?
N23 C66 1.4521 . ?
N23 C65 1.4556 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C70 H70 0.9500 . ?
C70 O43 1.2247 . ?
C70 N22 1.3639 . ?
N22 C76 1.4511 . ?
N22 C1H 1.4544 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C1H H1HA 0.9800 . ?
C1H H1HB 0.9800 . ?
C1H H1HC 0.9800 . ?
C7S H7S 0.9500 . ?
C7S O6S 1.2246 . ?
C7S N8S 1.3636 . ?
N8S C9S 1.4509 . ?
N8S C10S 1.4550 . ?
C9S H9SA 0.9800 . ?
C9S H9SB 0.9800 . ?
C9S H9SC 0.9800 . ?
C10S H10E 0.9800 . ?
C10S H10F 0.9800 . ?
C10S H10G 0.9800 . ?
C2S H2S 0.9500 . ?
C2S O1S 1.2246 . ?
C2S N3S 1.3648 . ?
N3S C4S 1.4511 . ?
N3S C5S 1.4557 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
N14 H14A 0.9098 . ?
N14 H14B 0.9102 . ?
C63 H63 0.9500 . ?
C63 O32 1.2247 . ?
C63 N18 1.3633 . ?
N18 C64 1.4517 . ?
N18 C1L 1.4554 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C1L H1LA 0.9800 . ?
C1L H1LB 0.9800 . ?
C1L H1LC 0.9800 . ?
C67 H67 0.9500 . ?
C67 O31 1.2263 . ?
C67 N17 1.3613 . ?
N17 C72 1.4534 . ?
N17 C1M 1.4548 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C1M H1MA 0.9800 . ?
C1M H1MB 0.9800 . ?
C1M H1MC 0.9800 . ?
O34 H34B 0.8702 . ?
O34 H34C 0.8701 . ?
O1W H1WA 0.8702 . ?
O1W H1WB 0.8704 . ?
O2W H2WA 0.8699 . ?
O2W H2WB 0.8701 . ?
O5W H5WA 0.8702 . ?
O5W H5WB 0.8698 . ?
O3W H3WA 0.8700 . ?
O3W H3WB 0.8699 . ?
O4W H4WA 0.8701 . ?
O4W H4WB 0.8701 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 N19 1.436(16) . ?
N19 H19D 0.9100 . ?
N19 H19E 0.9100 . ?
N19 C73 1.504(17) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C73A H73D 0.9800 . ?
C73A H73E 0.9800 . ?
C73A H73F 0.9800 . ?
C73A N19A 1.52(2) . ?
N19A H19F 0.9100 . ?
N19A H19G 0.9100 . ?
N19A C71A 1.43(2) . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 0.9800 . ?
O33 H33B 0.8700 . ?
O33 H33C 0.8697 . ?
O35 H35A 0.8699 . ?
O35 H35B 0.8700 . ?
C32A C31A 1.3900 . ?
C32A C33A 1.3900 . ?
C32A N10A 1.450(2) . ?
C31A H31A 0.9500 . ?
C31A C30A 1.3900 . ?
C30A H30A 0.9500 . ?
C30A N9 1.3900 . ?
N9 C34A 1.3900 . ?
C34A H34A 0.9500 . ?
C34A C33A 1.3900 . ?
C33A H33A 0.9500 . ?
N10A H10C 0.9100 . ?
N10A H10D 0.9100 . ?

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
O16 Mo6 Mo5 85.39(14) 3_666 . ?
O9 Mo6 Mo5 48.52(16) . . ?
O9 Mo6 O16 81.0(2) . 3_666 ?
O9 Mo6 O26 88.9(2) . . ?
O9 Mo6 O10 95.5(2) . . ?
O9 Mo6 N11 159.9(2) . . ?
O26 Mo6 Mo5 135.98(15) . . ?
O26 Mo6 O16 76.0(2) . 3_666 ?
O26 Mo6 N11 81.9(2) . . ?
O10 Mo6 Mo5 48.52(15) . . ?
O10 Mo6 O16 79.6(2) . 3_666 ?
O10 Mo6 O26 154.2(2) . . ?
O10 Mo6 N11 85.5(2) . . ?
O12 Mo6 Mo5 102.3(2) . . ?
O12 Mo6 O16 172.3(2) . 3_666 ?
O12 Mo6 O9 104.8(3) . . ?
O12 Mo6 O26 98.8(3) . . ?
O12 Mo6 O10 104.6(3) . . ?
O12 Mo6 N11 94.3(3) . . ?
N11 Mo6 Mo5 133.62(19) . . ?
N11 Mo6 O16 79.4(2) . 3_666 ?
O5 Mo4 Mo3 49.15(16) . . ?
O5 Mo4 O20 88.7(2) . . ?
O5 Mo4 O27 80.7(2) . 3_666 ?
O5 Mo4 N9 159.0(3) . . ?
O6 Mo4 Mo3 48.74(16) . . ?
O6 Mo4 O5 96.5(2) . . ?
O6 Mo4 O20 156.0(2) . . ?
O6 Mo4 O27 81.0(2) . 3_666 ?
O6 Mo4 N9 85.7(3) . . ?
O20 Mo4 Mo3 136.76(17) . . ?
O20 Mo4 O27 76.8(2) . 3_666 ?
O20 Mo4 N9 81.5(3) . . ?
O27 Mo4 Mo3 85.79(15) 3_666 . ?
O8 Mo4 Mo3 103.0(2) . . ?
O8 Mo4 O5 105.4(3) . . ?
O8 Mo4 O6 104.3(3) . . ?
O8 Mo4 O20 96.8(3) . . ?
O8 Mo4 O27 171.2(3) . 3_666 ?
O8 Mo4 N9 94.2(3) . . ?
N9 Mo4 Mo3 133.8(2) . . ?
N9 Mo4 O27 79.0(3) . 3_666 ?
O28 Mo3 Mo4 86.68(14) 3_666 . ?
O5 Mo3 Mo4 49.04(17) . . ?
O5 Mo3 O28 81.9(2) . 3_666 ?
O5 Mo3 O18 89.1(2) . . ?
O5 Mo3 N7 162.5(2) . . ?
O6 Mo3 Mo4 48.96(16) . . ?
O6 Mo3 O28 81.0(2) . 3_666 ?
O6 Mo3 O5 96.6(2) . . ?
O6 Mo3 O18 155.6(2) . . ?
O6 Mo3 N7 85.2(2) . . ?
O18 Mo3 Mo4 136.97(16) . . ?
O18 Mo3 O28 76.4(2) . 3_666 ?
O18 Mo3 N7 82.6(2) . . ?
O7 Mo3 Mo4 103.4(2) . . ?
O7 Mo3 O28 169.9(2) . 3_666 ?
O7 Mo3 O5 104.7(3) . . ?
O7 Mo3 O6 105.4(3) . . ?
O7 Mo3 O18 95.9(3) . . ?
O7 Mo3 N7 91.5(3) . . ?
N7 Mo3 Mo4 133.96(19) . . ?
N7 Mo3 O28 81.2(2) . 3_666 ?
O13 Mo2 Mo1 135.12(16) . . ?
O13 Mo2 O22 76.3(2) . 3_666 ?
O13 Mo2 N5 84.2(4) . . ?
O13 Mo2 N3 82.3(8) . . ?
O22 Mo2 Mo1 85.64(13) 3_666 . ?
O1 Mo2 Mo1 48.56(17) . . ?
O1 Mo2 O13 87.7(2) . . ?
O1 Mo2 O22 80.5(2) . 3_666 ?
O1 Mo2 O2 96.0(2) . . ?
O1 Mo2 N5 160.3(4) . . ?
O1 Mo2 N3 155.4(11) . . ?
O2 Mo2 Mo1 48.74(17) . . ?
O2 Mo2 O13 156.5(2) . . ?
O2 Mo2 O22 81.4(2) . 3_666 ?
O2 Mo2 N5 84.7(4) . . ?
O2 Mo2 N3 84.9(8) . . ?
O4 Mo2 Mo1 103.9(2) . . ?
O4 Mo2 O13 96.7(3) . . ?
O4 Mo2 O22 170.4(2) . 3_666 ?
O4 Mo2 O1 106.0(3) . . ?
O4 Mo2 O2 104.5(3) . . ?
O4 Mo2 N5 92.8(5) . . ?
O4 Mo2 N3 97.5(11) . . ?
N5 Mo2 Mo1 133.0(3) . . ?
N3 Mo2 Mo1 132.3(8) . . ?
N3 Mo2 O22 75.3(11) . 3_666 ?
O9 Mo5 Mo6 49.01(15) . . ?
O9 Mo5 O10 96.7(2) . . ?
O9 Mo5 O15 81.9(2) . 3_666 ?
O9 Mo5 O24 88.7(2) . . ?
O9 Mo5 O32 161.4(5) . . ?
O9 Mo5 O31 153.9(8) . . ?
O10 Mo5 Mo6 49.25(17) . . ?
O10 Mo5 O15 80.9(2) . 3_666 ?
O10 Mo5 O24 155.2(2) . . ?
O10 Mo5 O32 85.1(4) . . ?
O10 Mo5 O31 85.5(6) . . ?
O15 Mo5 Mo6 87.02(14) 3_666 . ?
O15 Mo5 O31 72.8(8) 3_666 . ?
O24 Mo5 Mo6 136.62(17) . . ?
O24 Mo5 O15 76.0(2) . 3_666 ?
O24 Mo5 O32 82.4(4) . . ?
O24 Mo5 O31 79.3(6) . . ?
O11 Mo5 Mo6 103.3(2) . . ?
O11 Mo5 O9 106.3(3) . . ?
O11 Mo5 O10 104.3(3) . . ?
O11 Mo5 O15 169.5(3) . 3_666 ?
O11 Mo5 O24 97.2(3) . . ?
O11 Mo5 O32 91.2(5) . . ?
O11 Mo5 O31 98.3(8) . . ?
O32 Mo5 Mo6 134.0(4) . . ?
O32 Mo5 O15 80.1(5) . 3_666 ?
O31 Mo5 Mo6 133.3(6) . . ?
O21 Mo1 Mo2 86.62(14) 3_666 . ?
O30 Mo1 Mo2 136.38(16) . . ?
O30 Mo1 O21 76.3(2) . 3_666 ?
O30 Mo1 N1 83.8(2) . . ?
O1 Mo1 Mo2 48.69(16) . . ?
O1 Mo1 O21 81.7(2) . 3_666 ?
O1 Mo1 O30 88.8(2) . . ?
O1 Mo1 O2 96.2(2) . . ?
O1 Mo1 N1 160.9(2) . . ?
O2 Mo1 Mo2 48.80(17) . . ?
O2 Mo1 O21 81.5(2) . 3_666 ?
O2 Mo1 O30 156.3(2) . . ?
O2 Mo1 N1 84.1(2) . . ?
O3 Mo1 Mo2 104.1(2) . . ?
O3 Mo1 O21 169.2(2) . 3_666 ?
O3 Mo1 O30 96.1(3) . . ?
O3 Mo1 O1 106.0(3) . . ?
O3 Mo1 O2 104.6(3) . . ?
O3 Mo1 N1 92.2(3) . . ?
N1 Mo1 Mo2 132.47(18) . . ?
N1 Mo1 O21 79.5(2) . 3_666 ?
C23 O16 Mo6 121.1(5) . 3_666 ?
C57 O28 Mo3 120.0(5) . 3_666 ?
C42 O21 Mo1 121.7(5) . 3_666 ?
C16 O13 Mo2 124.9(5) . . ?
Mo4 O5 Mo3 81.8(2) . . ?
Mo5 O9 Mo6 82.5(2) . . ?
Mo3 O6 Mo4 82.3(2) . . ?
C49 O26 Mo6 132.4(5) . . ?
Mo5 O10 Mo6 82.2(2) . . ?
C24 O18 Mo3 130.3(5) . . ?
C23 O15 Mo5 121.5(5) . 3_666 ?
C42 O22 Mo2 120.3(5) . 3_666 ?
C35 O20 Mo4 127.2(5) . . ?
C56 O30 Mo1 127.0(5) . . ?
C57 O27 Mo4 121.9(5) . 3_666 ?
Mo1 O1 Mo2 82.8(2) . . ?
C43 O24 Mo5 131.0(6) . . ?
Mo1 O2 Mo2 82.5(2) . . ?
C48 N11 Mo6 123.5(5) . . ?
C44 N11 Mo6 121.0(6) . . ?
C44 N11 C48 115.2(7) . . ?
C1 N1 Mo1 121.5(6) . . ?
C5 N1 Mo1 121.0(6) . . ?
C5 N1 C1 117.0(8) . . ?
C25 N7 Mo3 126.1(6) . . ?
C25 N7 C29 115.3(8) . . ?
C29 N7 Mo3 118.2(6) . . ?
C15 N5 Mo2 121.2(8) . . ?
C15 N5 C11 117.4(10) . . ?
C11 N5 Mo2 121.2(9) . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C36 119.6(7) . . ?
C36 C41 H41 120.2 . . ?
O16 C23 O15 124.9(7) . . ?
O16 C23 C19 118.5(7) . . ?
O15 C23 C19 116.6(7) . . ?
O21 C42 O22 125.4(8) . . ?
O21 C42 C38 117.4(7) . . ?
O22 C42 C38 117.2(7) . . ?
C51 C52 C57 119.9(7) . . ?
C53 C52 C57 120.3(7) . . ?
C53 C52 C51 119.7(7) . . ?
O28 C57 O27 125.1(8) . . ?
O28 C57 C52 119.1(7) . . ?
O27 C57 C52 115.8(7) . . ?
O20 C35 C36 114.9(7) . . ?
O19 C35 O20 124.1(8) . . ?
O19 C35 C36 120.9(8) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 C52 119.7(7) . . ?
C50 C51 H51 120.1 . . ?
C41 C40 C43 118.1(7) . . ?
C39 C40 C41 120.1(7) . . ?
C39 C40 C43 121.7(7) . . ?
C53 C54 C55 120.1(7) . . ?
C53 C54 C56 120.4(7) . . ?
C55 C54 C56 119.5(7) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.3(7) . . ?
C54 C53 H53 119.8 . . ?
C37 C38 C42 118.8(7) . . ?
C39 C38 C42 121.7(7) . . ?
C39 C38 C37 119.5(7) . . ?
C41 C36 C35 119.5(7) . . ?
C37 C36 C41 119.8(7) . . ?
C37 C36 C35 120.7(7) . . ?
O18 C24 C21 114.1(7) . . ?
O17 C24 O18 126.5(8) . . ?
O17 C24 C21 119.4(8) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.0(8) . . ?
C36 C37 H37 120.0 . . ?
C40 C39 C38 121.0(7) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
O24 C43 C40 112.4(8) . . ?
O23 C43 O24 125.8(8) . . ?
O23 C43 C40 121.8(7) . . ?
O26 C49 C50 114.2(7) . . ?
O25 C49 O26 124.9(8) . . ?
O25 C49 C50 120.9(7) . . ?
C51 C50 C49 120.8(7) . . ?
C51 C50 C55 119.5(8) . . ?
C55 C50 C49 119.7(7) . . ?
C54 C55 H55 119.7 . . ?
C50 C55 C54 120.7(7) . . ?
C50 C55 H55 119.7 . . ?
H2A N2 H2B 109.5 . . ?
C3 N2 H2A 108.7 . . ?
C3 N2 H2B 109.4 . . ?
H12A N12 H12B 109.4 . . ?
C46 N12 H12A 108.9 . . ?
C46 N12 H12B 109.1 . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.7(8) . . ?
C20 C21 C24 119.3(7) . . ?
C22 C21 C24 120.5(7) . . ?
C22 C21 C20 120.1(7) . . ?
O13 C16 C17 116.2(7) . . ?
O14 C16 O13 123.6(8) . . ?
O14 C16 C17 120.2(8) . . ?
C20 C19 C23 120.0(7) . . ?
C20 C19 C18 120.6(8) . . ?
C18 C19 C23 119.3(7) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 C19 119.5(8) . . ?
C17 C18 H18 120.3 . . ?
N11 C48 H48 117.8 . . ?
N11 C48 C47 124.4(8) . . ?
C47 C48 H48 117.8 . . ?
H8A N8 H8B 109.3 . . ?
C27 N8 H8A 108.9 . . ?
C27 N8 H8B 109.2 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C17 120.3(8) . . ?
C17 C22 H22 119.9 . . ?
O30 C56 C54 116.2(8) . . ?
O29 C56 O30 124.6(8) . . ?
O29 C56 C54 119.2(8) . . ?
C18 C17 C16 120.1(8) . . ?
C18 C17 C22 119.8(8) . . ?
C22 C17 C16 120.0(8) . . ?
C48 C47 H47 120.0 . . ?
C48 C47 C46 119.9(9) . . ?
C46 C47 H47 120.0 . . ?
N8 C27 C26 122.0(11) . . ?
C28 C27 N8 120.9(10) . . ?
C28 C27 C26 117.1(9) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(9) . . ?
C2 C1 H1 118.4 . . ?
N1 C5 H5 118.7 . . ?
N1 C5 C4 122.6(9) . . ?
C4 C5 H5 118.7 . . ?
N12 C46 C47 120.7(9) . . ?
N12 C46 C45 123.5(9) . . ?
C45 C46 C47 115.7(8) . . ?
N11 C44 H44 117.7 . . ?
N11 C44 C45 124.5(9) . . ?
C45 C44 H44 117.7 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.1(9) . . ?
C3 C2 H2 120.0 . . ?
N2 C3 C2 121.6(9) . . ?
N2 C3 C4 123.1(9) . . ?
C2 C3 C4 115.2(9) . . ?
H15A N15 H15B 107.2 . . ?
C02K N15 H15A 107.9 . . ?
C02K N15 H15B 107.9 . . ?
C02K N15 C02O 117.5(11) . . ?
C02O N15 H15A 107.9 . . ?
C02O N15 H15B 107.9 . . ?
C46 C45 H45 119.9 . . ?
C44 C45 C46 120.1(9) . . ?
C44 C45 H45 119.9 . . ?
C5 C4 C3 121.8(9) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
N7 C25 H25 118.2 . . ?
N7 C25 C26 123.6(10) . . ?
C26 C25 H25 118.2 . . ?
N7 C29 H29 117.6 . . ?
N7 C29 C28 124.9(10) . . ?
C28 C29 H29 117.6 . . ?
C27 C26 H26 120.3 . . ?
C25 C26 C27 119.4(10) . . ?
C25 C26 H26 120.3 . . ?
N5 C15 H15 118.9 . . ?
N5 C15 C14 122.2(13) . . ?
C14 C15 H15 118.9 . . ?
C27 C28 C29 119.2(10) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C15 C14 H14 119.4 . . ?
C15 C14 C13 121.1(14) . . ?
C13 C14 H14 119.4 . . ?
N15 C02K H02A 109.5 . . ?
N15 C02K H02B 109.5 . . ?
N15 C02K H02C 109.5 . . ?
H02A C02K H02B 109.5 . . ?
H02A C02K H02C 109.5 . . ?
H02B C02K H02C 109.5 . . ?
C33 C34 H34 118.4 . . ?
N9 C34 H34 118.4 . . ?
N9 C34 C33 123.2(12) . . ?
C31 C30 H30 118.5 . . ?
N9 C30 H30 118.5 . . ?
N9 C30 C31 123.0(12) . . ?
C34 C33 H33 120.7 . . ?
C34 C33 C32 118.6(12) . . ?
C32 C33 H33 120.7 . . ?
N15 C02O H02D 109.5 . . ?
N15 C02O H02E 109.5 . . ?
N15 C02O H02F 109.5 . . ?
H02D C02O H02E 109.5 . . ?
H02D C02O H02F 109.5 . . ?
H02E C02O H02F 109.5 . . ?
N5 C11 H11 119.2 . . ?
N5 C11 C12 121.7(13) . . ?
C12 C11 H11 119.2 . . ?
H16A N16 H16B 106.9 . . ?
H16C N16 H16D 109.2 . . ?
C68 N16 H16A 107.3 . . ?
C68 N16 H16B 107.3 . . ?
C75 N16 H16A 107.3 . . ?
C75 N16 H16B 107.3 . . ?
C75 N16 C68 120(3) . . ?
C25A N16 H16C 111.3 . . ?
C25A N16 H16D 111.3 . . ?
C25A N16 C19A 102.2(17) . . ?
C19A N16 H16C 111.3 . . ?
C19A N16 H16D 111.3 . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.5(13) . . ?
C32 C31 H31 120.3 . . ?
C33 C32 N10 123.1(14) . . ?
C31 C32 C33 118.4(13) . . ?
C31 C32 N10 117.9(13) . . ?
C14 C13 C12 116.7(13) . . ?
N6 C13 C14 121.5(15) . . ?
N6 C13 C12 121.8(15) . . ?
C13 N6 H6A 107.8 . . ?
C13 N6 H6B 112.3 . . ?
H6A N6 H6B 120.0 . . ?
C32 N10 H10A 112.9 . . ?
C32 N10 H10B 109.9 . . ?
H10A N10 H10B 105.4 . . ?
C11 C12 C13 120.8(14) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C58 N13 C62 120.0 . . ?
N13 C58 H58 120.0 . . ?
C59 C58 N13 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 N14 120.4(8) . . ?
C61 C60 C59 120.0 . . ?
C61 C60 N14 119.5(8) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
N13 C62 H62 120.0 . . ?
C61 C62 N13 120.0 . . ?
C61 C62 H62 120.0 . . ?
N16 C68 H68A 109.5 . . ?
N16 C68 H68B 109.5 . . ?
N16 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N16 C75 H75A 109.5 . . ?
N16 C75 H75B 109.5 . . ?
N16 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
H4A N4 H4B 120.0 . . ?
C8 N4 H4A 112.9 . . ?
C8 N4 H4B 120.1 . . ?
N4 C8 C9 120(2) . . ?
N4 C8 C7 120(2) . . ?
C9 C8 C7 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 N3 120.0 . . ?
N3 C10 H10 120.0 . . ?
C10 N3 Mo2 121.5(13) . . ?
C10 N3 C6 120.0 . . ?
C6 N3 Mo2 118.4(13) . . ?
N3 C6 H6 120.0 . . ?
C7 C6 N3 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
O41 C69 H69 117.2 . . ?
O41 C69 N23 125.6 . . ?
N23 C69 H69 117.2 . . ?
C69 N23 C66 121.8 . . ?
C69 N23 C65 120.5 . . ?
C66 N23 C65 117.7 . . ?
N23 C66 H66A 109.5 . . ?
N23 C66 H66B 109.5 . . ?
N23 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N23 C65 H65A 109.5 . . ?
N23 C65 H65B 109.5 . . ?
N23 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N16 C25A H25A 109.5 . . ?
N16 C25A H25B 109.5 . . ?
N16 C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
N16 C19A H19A 109.5 . . ?
N16 C19A H19B 109.5 . . ?
N16 C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
O43 C70 H70 117.2 . . ?
O43 C70 N22 125.7 . . ?
N22 C70 H70 117.2 . . ?
C70 N22 C76 121.7 . . ?
C70 N22 C1H 120.6 . . ?
C76 N22 C1H 117.7 . . ?
N22 C76 H76A 109.5 . . ?
N22 C76 H76B 109.5 . . ?
N22 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N22 C1H H1HA 109.5 . . ?
N22 C1H H1HB 109.5 . . ?
N22 C1H H1HC 109.5 . . ?
H1HA C1H H1HB 109.5 . . ?
H1HA C1H H1HC 109.5 . . ?
H1HB C1H H1HC 109.5 . . ?
O6S C7S H7S 117.1 . . ?
O6S C7S N8S 125.7 . . ?
N8S C7S H7S 117.1 . . ?
C7S N8S C9S 121.8 . . ?
C7S N8S C10S 120.4 . . ?
C9S N8S C10S 117.8 . . ?
N8S C9S H9SA 109.5 . . ?
N8S C9S H9SB 109.5 . . ?
N8S C9S H9SC 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?
N8S C10S H10E 109.5 . . ?
N8S C10S H10F 109.5 . . ?
N8S C10S H10G 109.5 . . ?
H10E C10S H10F 109.5 . . ?
H10E C10S H10G 109.5 . . ?
H10F C10S H10G 109.5 . . ?
O1S C2S H2S 117.1 . . ?
O1S C2S N3S 125.7 . . ?
N3S C2S H2S 117.1 . . ?
C2S N3S C4S 121.7 . . ?
C2S N3S C5S 120.4 . . ?
C4S N3S C5S 117.8 . . ?
N3S C4S H4SA 109.5 . . ?
N3S C4S H4SB 109.5 . . ?
N3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
N3S C5S H5SA 109.5 . . ?
N3S C5S H5SB 109.5 . . ?
N3S C5S H5SC 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
C60 N14 H14A 101.7 . . ?
C60 N14 H14B 121.0 . . ?
H14A N14 H14B 109.5 . . ?
O32 C63 H63 117.2 . . ?
O32 C63 N18 125.6 . . ?
N18 C63 H63 117.2 . . ?
C63 O32 Mo5 122.8(9) . . ?
C63 N18 C64 121.8 . . ?
C63 N18 C1L 120.6 . . ?
C64 N18 C1L 117.7 . . ?
N18 C64 H64A 109.5 . . ?
N18 C64 H64B 109.5 . . ?
N18 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N18 C1L H1LA 109.5 . . ?
N18 C1L H1LB 109.5 . . ?
N18 C1L H1LC 109.5 . . ?
H1LA C1L H1LB 109.5 . . ?
H1LA C1L H1LC 109.5 . . ?
H1LB C1L H1LC 109.5 . . ?
O31 C67 H67 117.1 . . ?
O31 C67 N17 125.7 . . ?
N17 C67 H67 117.1 . . ?
C67 O31 Mo5 126.5(17) . . ?
C67 N17 C72 121.8 . . ?
C67 N17 C1M 120.6 . . ?
C72 N17 C1M 117.7 . . ?
N17 C72 H72A 109.5 . . ?
N17 C72 H72B 109.5 . . ?
N17 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N17 C1M H1MA 109.5 . . ?
N17 C1M H1MB 109.5 . . ?
N17 C1M H1MC 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
H34B O34 H34C 104.5 . . ?
H1WA O1W H1WB 104.4 . . ?
H2WA O2W H2WB 104.5 . . ?
H5WA O5W H5WB 104.5 . . ?
H3WA O3W H3WB 104.5 . . ?
H4WA O4W H4WB 104.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N19 C71 H71A 109.5 . . ?
N19 C71 H71B 109.5 . . ?
N19 C71 H71C 109.5 . . ?
C71 N19 H19D 110.3 . . ?
C71 N19 H19E 110.3 . . ?
C71 N19 C73 106.9(16) . . ?
H19D N19 H19E 108.6 . . ?
C73 N19 H19D 110.3 . . ?
C73 N19 H19E 110.3 . . ?
N19 C73 H73A 109.5 . . ?
N19 C73 H73B 109.5 . . ?
N19 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
H73D C73A H73E 109.5 . . ?
H73D C73A H73F 109.5 . . ?
H73E C73A H73F 109.5 . . ?
N19A C73A H73D 109.5 . . ?
N19A C73A H73E 109.5 . . ?
N19A C73A H73F 109.5 . . ?
C73A N19A H19F 109.7 . . ?
C73A N19A H19G 109.7 . . ?
H19F N19A H19G 108.2 . . ?
C71A N19A C73A 110(3) . . ?
C71A N19A H19F 109.7 . . ?
C71A N19A H19G 109.7 . . ?
N19A C71A H71D 109.5 . . ?
N19A C71A H71E 109.5 . . ?
N19A C71A H71F 109.5 . . ?
H71D C71A H71E 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
H33B O33 H33C 109.5 . . ?
H35A O35 H35B 109.5 . . ?
C31A C32A C33A 120.0 . . ?
C31A C32A N10A 119.9(8) . . ?
C33A C32A N10A 120.1(8) . . ?
C32A C31A H31A 120.0 . . ?
C30A C31A C32A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C31A C30A N9 120.0 . . ?
N9 C30A H30A 120.0 . . ?
C34 N9 Mo4 124.0(7) . . ?
C34 N9 C30 116.9(9) . . ?
C30 N9 Mo4 119.1(7) . . ?
C30A N9 Mo4 112.5(11) . . ?
C30A N9 C34A 120.0 . . ?
C34A N9 Mo4 124.9(12) . . ?
N9 C34A H34A 120.0 . . ?
C33A C34A N9 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C32A N10A H10C 111.5 . . ?
C32A N10A H10D 108.3 . . ?
H10C N10A H10D 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo6 O16 C23 O15 3.4(10) 3_666 . . . ?
Mo6 O16 C23 C19 -176.5(5) 3_666 . . . ?
Mo6 O26 C49 O25 14.5(13) . . . . ?
Mo6 O26 C49 C50 -165.1(5) . . . . ?
Mo6 N11 C48 C47 173.3(7) . . . . ?
Mo6 N11 C44 C45 -171.7(10) . . . . ?
Mo4 O20 C35 O19 10.1(13) . . . . ?
Mo4 O20 C35 C36 -167.4(5) . . . . ?
Mo4 O27 C57 O28 9.0(11) 3_666 . . . ?
Mo4 O27 C57 C52 -168.8(5) 3_666 . . . ?
Mo4 N9 C34A C33A -160.6(14) . . . . ?
Mo3 O28 C57 O27 -9.8(11) 3_666 . . . ?
Mo3 O28 C57 C52 168.0(5) 3_666 . . . ?
Mo3 O18 C24 O17 -13.4(12) . . . . ?
Mo3 O18 C24 C21 170.2(5) . . . . ?
Mo3 N7 C25 C26 168.1(8) . . . . ?
Mo3 N7 C29 C28 -170.9(10) . . . . ?
Mo2 O13 C16 O14 18.1(12) . . . . ?
Mo2 O13 C16 C17 -159.1(5) . . . . ?
Mo2 O22 C42 O21 7.0(11) 3_666 . . . ?
Mo2 O22 C42 C38 -169.3(5) 3_666 . . . ?
Mo2 N5 C15 C14 -173.7(16) . . . . ?
Mo2 N5 C11 C12 172.4(14) . . . . ?
Mo2 N3 C6 C7 178(3) . . . . ?
Mo5 O15 C23 O16 -3.0(10) 3_666 . . . ?
Mo5 O15 C23 C19 176.8(5) 3_666 . . . ?
Mo5 O24 C43 O23 -13.3(14) . . . . ?
Mo5 O24 C43 C40 165.5(5) . . . . ?
Mo1 O21 C42 O22 -8.1(11) 3_666 . . . ?
Mo1 O21 C42 C38 168.2(5) 3_666 . . . ?
Mo1 O30 C56 O29 -8.5(14) . . . . ?
Mo1 O30 C56 C54 169.9(5) . . . . ?
Mo1 N1 C1 C2 169.0(8) . . . . ?
Mo1 N1 C5 C4 -169.5(8) . . . . ?
O16 C23 C19 C20 4.8(11) . . . . ?
O16 C23 C19 C18 -178.6(7) . . . . ?
O21 C42 C38 C37 1.7(11) . . . . ?
O21 C42 C38 C39 -176.3(7) . . . . ?
O13 C16 C17 C18 0.1(12) . . . . ?
O13 C16 C17 C22 179.2(8) . . . . ?
O26 C49 C50 C51 9.0(11) . . . . ?
O26 C49 C50 C55 -173.3(7) . . . . ?
O18 C24 C21 C20 -16.1(10) . . . . ?
O18 C24 C21 C22 167.5(7) . . . . ?
O15 C23 C19 C20 -175.1(7) . . . . ?
O15 C23 C19 C18 1.5(11) . . . . ?
O22 C42 C38 C37 178.3(7) . . . . ?
O22 C42 C38 C39 0.3(11) . . . . ?
O20 C35 C36 C41 175.4(7) . . . . ?
O20 C35 C36 C37 -2.0(12) . . . . ?
O17 C24 C21 C20 167.3(7) . . . . ?
O17 C24 C21 C22 -9.1(11) . . . . ?
O25 C49 C50 C51 -170.6(8) . . . . ?
O25 C49 C50 C55 7.1(12) . . . . ?
O14 C16 C17 C18 -177.2(8) . . . . ?
O14 C16 C17 C22 1.9(13) . . . . ?
O19 C35 C36 C41 -2.2(12) . . . . ?
O19 C35 C36 C37 -179.6(8) . . . . ?
N11 C48 C47 C46 -0.2(15) . . . . ?
N11 C44 C45 C46 -3.2(19) . . . . ?
N1 C1 C2 C3 2.3(17) . . . . ?
N1 C5 C4 C3 -1.6(17) . . . . ?
N7 C25 C26 C27 1.0(18) . . . . ?
N7 C29 C28 C27 3.5(19) . . . . ?
N5 C15 C14 C13 2(3) . . . . ?
N5 C11 C12 C13 1(3) . . . . ?
C41 C40 C39 C38 -1.1(12) . . . . ?
C41 C40 C43 O24 -168.7(7) . . . . ?
C41 C40 C43 O23 10.3(13) . . . . ?
C41 C36 C37 C38 -1.6(12) . . . . ?
C23 C19 C18 C17 -175.8(7) . . . . ?
C42 C38 C37 C36 -177.3(7) . . . . ?
C42 C38 C39 C40 178.6(7) . . . . ?
C52 C51 C50 C49 179.6(7) . . . . ?
C52 C51 C50 C55 1.9(12) . . . . ?
C57 C52 C51 C50 -176.7(7) . . . . ?
C57 C52 C53 C54 175.8(8) . . . . ?
C35 C36 C37 C38 175.8(7) . . . . ?
C51 C52 C57 O28 0.1(12) . . . . ?
C51 C52 C57 O27 178.1(7) . . . . ?
C51 C52 C53 C54 -0.2(12) . . . . ?
C51 C50 C55 C54 -2.3(12) . . . . ?
C40 C41 C36 C35 -176.3(7) . . . . ?
C40 C41 C36 C37 1.1(12) . . . . ?
C53 C52 C57 O28 -176.0(7) . . . . ?
C53 C52 C57 O27 2.0(11) . . . . ?
C53 C52 C51 C50 -0.6(12) . . . . ?
C53 C54 C55 C50 1.4(13) . . . . ?
C53 C54 C56 O30 -6.7(13) . . . . ?
C53 C54 C56 O29 171.8(9) . . . . ?
C36 C41 C40 C39 0.3(12) . . . . ?
C36 C41 C40 C43 175.9(7) . . . . ?
C24 C21 C22 C17 176.5(7) . . . . ?
C37 C38 C39 C40 0.6(12) . . . . ?
C39 C40 C43 O24 6.9(11) . . . . ?
C39 C40 C43 O23 -174.1(8) . . . . ?
C39 C38 C37 C36 0.7(12) . . . . ?
C43 C40 C39 C38 -176.6(7) . . . . ?
C49 C50 C55 C54 180.0(8) . . . . ?
C55 C54 C53 C52 -0.1(13) . . . . ?
C55 C54 C56 O30 176.7(8) . . . . ?
C55 C54 C56 O29 -4.8(14) . . . . ?
N2 C3 C4 C5 -178.3(10) . . . . ?
N12 C46 C45 C44 -175.6(11) . . . . ?
C20 C21 C22 C17 0.1(12) . . . . ?
C20 C19 C18 C17 0.8(12) . . . . ?
C21 C20 C19 C23 176.9(7) . . . . ?
C21 C20 C19 C18 0.4(12) . . . . ?
C21 C22 C17 C16 -177.9(8) . . . . ?
C21 C22 C17 C18 1.1(12) . . . . ?
C19 C20 C21 C24 -177.3(7) . . . . ?
C19 C20 C21 C22 -0.8(12) . . . . ?
C19 C18 C17 C16 177.5(8) . . . . ?
C19 C18 C17 C22 -1.6(12) . . . . ?
C48 N11 C44 C45 2.4(15) . . . . ?
C48 C47 C46 N12 177.2(10) . . . . ?
C48 C47 C46 C45 -0.5(15) . . . . ?
N8 C27 C26 C25 -176.9(10) . . . . ?
N8 C27 C28 C29 174.9(10) . . . . ?
C56 C54 C53 C52 -176.7(8) . . . . ?
C56 C54 C55 C50 178.0(8) . . . . ?
C47 C46 C45 C44 2.1(17) . . . . ?
C1 N1 C5 C4 3.4(15) . . . . ?
C1 C2 C3 N2 178.0(10) . . . . ?
C1 C2 C3 C4 -0.4(16) . . . . ?
C5 N1 C1 C2 -3.8(15) . . . . ?
C44 N11 C48 C47 -0.7(13) . . . . ?
C2 C3 C4 C5 0.0(16) . . . . ?
C25 N7 C29 C28 2.3(17) . . . . ?
C29 N7 C25 C26 -4.4(16) . . . . ?
C26 C27 C28 C29 -6.8(17) . . . . ?
C15 N5 C11 C12 -2(3) . . . . ?
C15 C14 C13 N6 178(2) . . . . ?
C15 C14 C13 C12 -3(4) . . . . ?
C28 C27 C26 C25 4.8(16) . . . . ?
C14 C13 C12 C11 2(4) . . . . ?
C34 C33 C32 C31 0(3) . . . . ?
C34 C33 C32 N10 -171.1(16) . . . . ?
C30 C31 C32 C33 5(3) . . . . ?
C30 C31 C32 N10 176.4(16) . . . . ?
C33 C34 N9 Mo4 -175.6(10) . . . . ?
C33 C34 N9 C30 4.9(18) . . . . ?
C11 N5 C15 C14 1(3) . . . . ?
C31 C30 N9 Mo4 -179.2(12) . . . . ?
C31 C30 N9 C34 0.4(19) . . . . ?
N6 C13 C12 C11 -179(2) . . . . ?
N13 C58 C59 C60 0.0 . . . . ?
C58 N13 C62 C61 0.0 . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C58 C59 C60 N14 175.9(14) . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 N13 0.0 . . . . ?
C62 N13 C58 C59 0.0 . . . . ?
N4 C8 C9 C10 -174(5) . . . . ?
N4 C8 C7 C6 174(5) . . . . ?
C8 C9 C10 N3 0.0 . . . . ?
C9 C8 C7 C6 0.0 . . . . ?
C9 C10 N3 Mo2 -178(3) . . . . ?
C9 C10 N3 C6 0.0 . . . . ?
C10 N3 C6 C7 0.0 . . . . ?
N3 C6 C7 C8 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
O41 C69 N23 C66 180.0 . . . . ?
O41 C69 N23 C65 0.1 . . . . ?
O43 C70 N22 C76 -180.0 . . . . ?
O43 C70 N22 C1H 0.0 . . . . ?
O6S C7S N8S C9S 179.9 . . . . ?
O6S C7S N8S C10S -0.1 . . . . ?
O1S C2S N3S C4S 180.0 . . . . ?
O1S C2S N3S C5S -0.1 . . . . ?
N14 C60 C61 C62 -175.9(13) . . . . ?
O32 C63 N18 C64 179.9 . . . . ?
O32 C63 N18 C1L 0.1 . . . . ?
N18 C63 O32 Mo5 -155.8(12) . . . . ?
O31 C67 N17 C72 -180.0 . . . . ?
O31 C67 N17 C1M -0.1 . . . . ?
N17 C67 O31 Mo5 125(3) . . . . ?
C32A C31A C30A N9 0.0 . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C31A C30A N9 Mo4 162.8(13) . . . . ?
C31A C30A N9 C34A 0.0 . . . . ?
C30A N9 C34A C33A 0.0 . . . . ?
N9 C34 C33 C32 -5(2) . . . . ?
N9 C30 C31 C32 -5(3) . . . . ?
N9 C34A C33A C32A 0.0 . . . . ?
C33A C32A C31A C30A 0.0 . . . . ?
N10A C32A C31A C30A -179.7(11) . . . . ?
N10A C32A C33A C34A 179.7(11) . . . . ?

_olex2_date_sample_data_collection 2021-11-23
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.154
_oxdiff_exptl_absorpt_empirical_full_min 0.900
# start Validation Reply Form
_vrf_PLAT201_muv27-py-NH2-DMF    
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         12 Report
RESPONSE: Disordered solvent molecules were refined isotropically
;
_vrf_PLAT220_muv27-py-NH2-DMF    
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: 
Disordered moieties were modelled over two position where possible
;
_vrf_PLAT420_muv27-py-NH2-DMF    
;
PROBLEM: D-H Bond Without Acceptor  O1W      --H1WA     .     Please Check 
RESPONSE: 
Water hydrogen bond network were modelled were possible. 
;
_vrf_PLAT910_muv27-py-NH2-DMF    
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         26 Note  
RESPONSE: 
Reflexions near the beamstop wer masked and removed from the data.
;
####################################################################### 
# 
# 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_rivy31
_database_code_depnum_ccdc_archive 'CCDC 2258032'
loop_
_audit_author_name
_audit_author_address
'Inigo J. Vitorica Yrezabal'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2023-04-21 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT342_rivy31              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02045 Ang.  
RESPONSE: 
Low C-C bond precision raised from the large amount of solvent in the 
intermolecular space
;
# end Validation Reply Form

_audit_creation_date             2022-11-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C114 H78 Mo12 N12 O60, 15.038(C3 H7 N O), 6(C2 H8 N), 0.962(C3 H6 N O)'
_chemical_formula_sum            'C174 H237.05 Mo12 N34 O76'
_chemical_formula_weight         5172.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   19.2467(13)
_cell_length_b                   19.8669(13)
_cell_length_c                   19.9079(11)
_cell_angle_alpha                109.122(5)
_cell_angle_beta                 104.775(5)
_cell_angle_gamma                109.834(6)
_cell_volume                     6164.7(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4428
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      21.6290
_cell_measurement_theta_min      2.0260
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2631
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1532
_diffrn_reflns_av_unetI/netI     0.1659
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            82214
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.775
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00 -22.00   1.00   50.00    --    5.00 -22.00 173.00   45
  2  ω    -18.00  68.00   1.00   50.00    --    5.00 -22.00 173.00   86
  3  ω    -93.00  24.00   1.00   50.00    --   -8.00 -57.00  60.00  117
  4  ω    -83.00  15.00   1.00   50.00    --   -8.00 -76.00-150.00   98
  5  ω    -20.00   6.00   1.00   50.00    --   -8.00  57.00 150.00   26
  6  ω     28.00  54.00   1.00   50.00    --   -8.00  57.00 150.00   26
  7  ω    -97.00  -7.00   1.00   50.00    --   -8.00 -57.00 -30.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0240174000
_diffrn_orient_matrix_UB_12      0.0341572000
_diffrn_orient_matrix_UB_13      -0.0028484000
_diffrn_orient_matrix_UB_21      0.0232314000
_diffrn_orient_matrix_UB_22      -0.0188307000
_diffrn_orient_matrix_UB_23      -0.0116361000
_diffrn_orient_matrix_UB_31      -0.0270574000
_diffrn_orient_matrix_UB_32      -0.0172008000
_diffrn_orient_matrix_UB_33      -0.0396138000
_diffrn_oxdiff_ac4_digest_frames 
;
01b71867f3bb46232163bb38750f9e88c50048853fa
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10501
_reflns_number_total             22535
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.431
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1150
_refine_ls_number_reflns         22535
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.1858
_refine_ls_R_factor_gt           0.0822
_refine_ls_restrained_S_all      0.971
_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)+(0.1410P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2081
_refine_ls_wR_factor_ref         0.2613
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N18S-C19S \\sim N18S-C20S
 with sigma of 0.02
 N33S-C35S \\sim N33S-C34S
 with sigma of 0.02
 N13S-C14S \\sim N13S-C15S
 with sigma of 0.02
 N23S-C25S \\sim N23S-C24S
 with sigma of 0.02
 N28S-C30S \\sim N28S-C29S
 with sigma of 0.02
 N3S-C5S \\sim N3S-C4S
 with sigma of 0.02
 N47S-C48S \\sim N47S-C49S
 with sigma of 0.02
 N38S-C40S \\sim N38S-C39S
 with sigma of 0.02
 N8S-C10S \\sim N8S-C9S
 with sigma of 0.02
2. Restrained planarity
 C32S, O31S, N33S, C35S, C34S
 with sigma of 0.1
 C27S, O26S, N28S, C30S, C29S
 with sigma of 0.1
 C12S, O11S, N13S, C14S, C15S
 with sigma of 0.1
 C17S, O16S, N18S, C19S, C20S
 with sigma of 0.1
 C22S, O21S, N23S, C25S, C24S
 with sigma of 0.1
 C2S, O1S, N3S, C5S, C4S
 with sigma of 0.1
 C46S, O45S, N47S, C48S, C49S
 with sigma of 0.1
 C37S, O36S, N38S, C40S, C39S
 with sigma of 0.1
 C7S, O6S, N8S, C10S, C9S
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C12S \\sim O11S \\sim N13S \\sim C14S \\sim C15S: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C32S \\sim O31S \\sim N33S \\sim C35S \\sim C34S: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C2S \\sim O1S \\sim N3S \\sim C5S \\sim C4S: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C19S \\sim C20S \\sim N18S \\sim C17S \\sim O16S: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 2A
C24S \\sim C22S \\sim O21S \\sim N23S \\sim C25S: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 2A
C17S \\sim O16S \\sim N18S \\sim C19S \\sim C20S: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C22S \\sim O21S \\sim N23S \\sim C25S \\sim C24S: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C27S \\sim O26S \\sim N28S \\sim C30S \\sim C29S: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C46S \\sim O45S \\sim N47S \\sim C48S \\sim C49S: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C37S \\sim O36S \\sim N38S \\sim C40S \\sim C39S: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C7S \\sim O6S \\sim N8S \\sim C10S \\sim C9S: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C32S, O31S, N33S, C35S, C34S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12S, O11S, N13S, C14S, C15S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C27S, O26S, N28S, C30S, C29S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C17S, O16S, N18S, C19S, C20S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22S, O21S, N23S, C25S, C24S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2S, O1S, N3S, C5S, C4S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C46S, O45S, N47S, C48S, C49S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C37S, O36S, N38S, C40S, C39S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7S, O6S, N8S, C10S, C9S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C7S)=Sof(H7S)=Sof(O6S)=Sof(N8S)=Sof(C10S)=Sof(H10A)=Sof(H10B)=Sof(H10C)=
 Sof(C9S)=Sof(H9SA)=Sof(H9SB)=Sof(H9SC)=1-FVAR(1)
 Sof(C12S)=Sof(H12S)=Sof(O11S)=Sof(N13S)=Sof(C14S)=Sof(H14A)=Sof(H14B)=
 Sof(H14C)=Sof(C15S)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
 Sof(C45S)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(O41S)=Sof(C64)=Sof(H64A)=
 Sof(H64B)=Sof(H64C)=Sof(C42S)=Sof(H42S)=Sof(N43S)=1-FVAR(2)
 Sof(C37S)=Sof(O36S)=Sof(N38S)=Sof(C40S)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C39S)=Sof(H39A)=Sof(H39B)=Sof(H39C)=FVAR(2)
 Sof(C17S)=Sof(H17S)=Sof(O16S)=Sof(N18S)=Sof(C19S)=Sof(H19A)=Sof(H19B)=
 Sof(H19C)=Sof(C20S)=Sof(H20A)=Sof(H20B)=Sof(H20C)=1-FVAR(3)
 Sof(C22S)=Sof(H22S)=Sof(O21S)=Sof(N23S)=Sof(C25S)=Sof(H25A)=Sof(H25B)=
 Sof(H25C)=Sof(C24S)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(3)
6.a Riding coordinates:
 C44S(H44A,H44B,H44C)
6.b Free rotating group:
 C17S(O16S,N18S,C19S,C20S), C22S(O21S,N23S,C25S,C24S), C27S(O26S,N28S,C30S,
 C29S), C2S(O1S,N3S,C5S,C4S), C32S(O31S,N33S,C35S,C34S), C46S(O45S,N47S,C48S,
 C49S), C37S(O36S,N38S,C40S,C39S), C7S(O6S,N8S,C10S,C9S), C12S(O11S,N13S,C14S,
 C15S)
6.c Secondary CH2 refined with riding coordinates:
 N9(H9A,H9B), N8(H8A,H8B), N7(H7A,H7B)
6.d Me refined with riding coordinates:
 C63(H63A,H63B,H63C), C58(H58A,H58B,H58C), C43S(H43A,H43B,H43C), C45S(H45A,
 H45B,H45C), C62(H62A,H62B,H62C), C59(H59A,H59B,H59C), C61(H61A,H61B,H61C),
 C60(H60A,H60B,H60C), C64(H64A,H64B,H64C), C19S(H19A,H19B,H19C), C20S(H20A,H20B,
 H20C), C25S(H25A,H25B,H25C), C24S(H24A,H24B,H24C), C30S(H30A,H30B,H30C),
 C29S(H29A,H29B,H29C), C5S(H5SA,H5SB,H5SC), C4S(H4SA,H4SB,H4SC), C35S(H35A,H35B,
 H35C), C34S(H34A,H34B,H34C), C48S(H48A,H48B,H48C), C49S(H49A,H49B,H49C),
 C40S(H40A,H40B,H40C), C39S(H39A,H39B,H39C), C10S(H10A,H10B,H10C), C9S(H9SA,
 H9SB,H9SC), C14S(H14A,H14B,H14C), C15S(H15A,H15B,H15C)
6.e Aromatic/amide H refined with riding coordinates:
 C32(H32), C55(H55), C13(H13), C15(H15), C51(H51), C36(H36), C17(H17),
 C34(H34), C53(H53), C45(H45), C46(H46), C39(H39), C42(H42), C48(H48), C20(H20),
  C6(H6), C24(H24), C44(H44), C23(H23), C40(H40), C22(H22), C4(H4), C27(H27),
 C7(H7), C5(H5), C43(H43), C47(H47), C28(H28), C3(H3), C21(H21), C1(H1),
 C41(H41), C8(H8), C29(H29), C41S(H41S), C10(H10), C2(H2), C25(H25), C9(H9),
 C26(H26), C42S(H42S), C17S(H17S), C22S(H22S), C27S(H27S), C2S(H2S), C32S(H32S),
  C46S(H46S), C7S(H7S), C12S(H12S)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo2 Mo 0.28610(6) 0.63756(5) 0.23630(5) 0.0472(3) Uani 1 1 d . . . . .
Mo4 Mo 0.14670(6) 0.08493(5) 0.39818(5) 0.0452(3) Uani 1 1 d . . . . .
Mo3 Mo 0.08957(5) 0.06266(5) 0.25804(5) 0.0430(3) Uani 1 1 d . . . . .
Mo1 Mo 0.37674(6) 0.76893(5) 0.36168(5) 0.0470(3) Uani 1 1 d . . . . .
Mo5 Mo 0.54145(6) 0.67229(5) 0.93453(5) 0.0469(3) Uani 1 1 d . . . . .
Mo6 Mo 0.59735(6) 0.81424(5) 0.94673(5) 0.0469(3) Uani 1 1 d . . . . .
O9 O 0.1116(4) 0.1327(4) 0.1997(4) 0.0440(17) Uani 1 1 d . . . . .
O27 O 0.7871(4) 0.9201(4) 0.7391(4) 0.0425(17) Uani 1 1 d . . . . .
O12 O 0.1043(4) -0.0087(4) 0.3010(4) 0.0489(19) Uani 1 1 d . . . . .
O18 O 0.5204(4) 0.2599(4) 0.6437(4) 0.0470(18) Uani 1 1 d . . . . .
O28 O 0.7359(4) 0.8992(4) 0.6152(4) 0.0456(17) Uani 1 1 d . . . . .
O2 O 0.3564(4) 0.7436(4) 0.2540(4) 0.0487(19) Uani 1 1 d . . . . .
O7 O 0.3599(4) 0.3382(4) 0.1025(4) 0.0467(18) Uani 1 1 d . . . . .
O17 O 0.5994(4) 0.3759(4) 0.7542(4) 0.0487(19) Uani 1 1 d . . . . .
O1 O 0.3266(4) 0.6593(4) 0.3446(4) 0.0473(18) Uani 1 1 d . . . . .
O19 O 0.4859(4) 0.5570(4) 0.8435(4) 0.0501(19) Uani 1 1 d . . . . .
O11 O 0.1543(4) 0.1600(4) 0.3552(4) 0.0440(17) Uani 1 1 d . . . . .
O5 O 0.2491(4) 0.5155(4) 0.2019(4) 0.0513(19) Uani 1 1 d . . . . .
O21 O 0.5210(4) 0.7103(4) 0.8580(4) 0.0477(18) Uani 1 1 d . . . . .
O25 O 0.6027(5) 0.8598(4) 0.8673(4) 0.0538(19) Uani 1 1 d . . . . .
O8 O 0.3111(4) 0.2141(4) 0.0937(4) 0.0465(18) Uani 1 1 d . . . . .
O29 O 0.4479(5) 0.8039(4) 0.4766(4) 0.0532(19) Uani 1 1 d . . . . .
O23 O 0.5426(5) 0.8536(4) 0.9837(4) 0.057(2) Uani 1 1 d . . . . .
O3 O 0.3139(4) 0.8066(4) 0.3801(4) 0.058(2) Uani 1 1 d . . . . .
O15 O 0.2379(4) 0.1801(4) 0.5053(4) 0.0490(18) Uani 1 1 d . . . . .
O24 O 0.4651(5) 0.6614(4) 0.9640(4) 0.057(2) Uani 1 1 d . . . . .
O13 O -0.0081(4) 0.0420(4) 0.2384(4) 0.0537(19) Uani 1 1 d . . . . .
O22 O 0.6332(4) 0.7724(4) 1.0165(4) 0.0510(19) Uani 1 1 d . . . . .
O6 O 0.1767(5) 0.4905(5) 0.2706(6) 0.070(2) Uani 1 1 d . . . . .
O10 O 0.0644(5) 0.2177(4) 0.2520(5) 0.056(2) Uani 1 1 d . . . . .
O26 O 0.4701(5) 0.8209(5) 0.8044(5) 0.065(2) Uani 1 1 d . . . . .
N6 N 0.7138(6) 0.9264(5) 1.0252(5) 0.051(2) Uani 1 1 d . . . . .
O14 O 0.0674(4) 0.0741(5) 0.4231(4) 0.059(2) Uani 1 1 d . . . . .
N3 N 0.0533(5) -0.0367(5) 0.1415(5) 0.047(2) Uani 1 1 d . . . . .
O4 O 0.1936(4) 0.6328(4) 0.2137(4) 0.060(2) Uani 1 1 d . . . . .
O30 O 0.3622(5) 0.7580(5) 0.5254(5) 0.070(2) Uani 1 1 d . . . . .
O20 O 0.3657(5) 0.5361(5) 0.7660(5) 0.073(3) Uani 1 1 d . . . . .
C33 C 0.4634(6) 0.3445(6) 0.6849(6) 0.040(2) Uani 1 1 d . . . . .
N5 N 0.5894(6) 0.6158(5) 1.0035(5) 0.054(2) Uani 1 1 d . . . . .
N1 N 0.4717(6) 0.8875(5) 0.3852(6) 0.059(3) Uani 1 1 d . . . . .
O16 O 0.1888(5) 0.2699(5) 0.5282(5) 0.074(3) Uani 1 1 d . . . . .
C12 C 0.2073(6) 0.3911(6) 0.2032(6) 0.044(3) Uani 1 1 d . . . . .
C32 C 0.3879(6) 0.2904(6) 0.6209(6) 0.045(3) Uani 1 1 d . . . . .
H32 H 0.381236 0.241043 0.584629 0.054 Uiso 1 1 calc R U . . .
N4 N 0.1738(5) 0.0074(6) 0.4506(5) 0.056(3) Uani 1 1 d . . . . .
C55 C 0.4910(6) 0.8220(6) 0.6700(6) 0.048(3) Uani 1 1 d . . . . .
H55 H 0.437933 0.803667 0.668684 0.057 Uiso 1 1 calc R U . . .
C31 C 0.3243(7) 0.3076(6) 0.6103(6) 0.046(3) Uani 1 1 d . . . . .
C13 C 0.2540(6) 0.3728(6) 0.1648(6) 0.046(3) Uani 1 1 d . . . . .
H13 H 0.284490 0.410082 0.150531 0.055 Uiso 1 1 calc R U . . .
C14 C 0.2565(7) 0.2989(6) 0.1466(5) 0.045(3) Uani 1 1 d . . . . .
C35 C 0.4080(7) 0.4372(6) 0.7244(6) 0.047(3) Uani 1 1 d . . . . .
C50 C 0.5564(7) 0.8486(6) 0.7389(7) 0.050(3) Uani 1 1 d . . . . .
C56 C 0.7294(7) 0.9015(6) 0.6776(7) 0.049(3) Uani 1 1 d . . . . .
C54 C 0.5009(7) 0.8216(6) 0.6047(6) 0.047(3) Uani 1 1 d . . . . .
C18 C 0.3131(6) 0.2809(6) 0.1116(6) 0.045(3) Uani 1 1 d . . . . .
C38 C 0.4181(7) 0.5158(7) 0.7813(7) 0.056(3) Uani 1 1 d . . . . .
C15 C 0.2070(6) 0.2418(6) 0.1629(6) 0.048(3) Uani 1 1 d . . . . .
H15 H 0.206100 0.190847 0.148323 0.058 Uiso 1 1 calc R U . . .
C51 C 0.6342(7) 0.8753(7) 0.7423(6) 0.050(3) Uani 1 1 d . . . . .
H51 H 0.678548 0.892530 0.789199 0.060 Uiso 1 1 calc R U . . .
N2 N 0.2698(6) 0.6023(6) 0.1125(6) 0.063(3) Uani 1 1 d . . . . .
C37 C 0.5328(7) 0.3265(6) 0.6955(6) 0.050(3) Uani 1 1 d . . . . .
C52 C 0.6476(6) 0.8769(6) 0.6771(6) 0.044(3) Uani 1 1 d . . . . .
C19 C 0.1073(7) 0.2001(6) 0.2203(6) 0.044(3) Uani 1 1 d . . . . .
C49 C 0.5392(9) 0.8427(7) 0.8086(6) 0.054(3) Uani 1 1 d . . . . .
C36 C 0.3360(6) 0.3826(6) 0.6626(6) 0.049(3) Uani 1 1 d . . . . .
H36 H 0.292237 0.395314 0.654290 0.059 Uiso 1 1 calc R U . . .
C17 C 0.1588(6) 0.3342(6) 0.2187(6) 0.047(3) Uani 1 1 d . . . . .
H17 H 0.124313 0.345463 0.242329 0.056 Uiso 1 1 calc R U . . .
C34 C 0.4716(7) 0.4169(6) 0.7347(6) 0.052(3) Uani 1 1 d . . . . .
H34 H 0.522388 0.454431 0.777619 0.063 Uiso 1 1 calc R U . . .
C30 C 0.2419(6) 0.2485(7) 0.5414(6) 0.049(3) Uani 1 1 d . . . . .
C11 C 0.2086(8) 0.4711(7) 0.2276(8) 0.060(3) Uani 1 1 d . . . . .
N42S N 0.1355(7) 0.2088(7) -0.1238(7) 0.077(3) Uani 1 1 d . . . . .
C16 C 0.1594(6) 0.2598(6) 0.2004(6) 0.043(3) Uani 1 1 d . . . . .
C53 C 0.5805(6) 0.8504(6) 0.6074(6) 0.047(3) Uani 1 1 d . . . . .
H53 H 0.588778 0.851822 0.562708 0.056 Uiso 1 1 calc R U . . .
C45 C 0.8080(9) 1.0277(8) 1.1535(8) 0.075(4) Uani 1 1 d . . . . .
H45 H 0.820952 1.049367 1.207838 0.090 Uiso 1 1 calc R U . . .
N9 N 0.0613(8) 0.2415(8) 0.3995(7) 0.093(4) Uani 1 1 d . . . . .
H9A H 0.070931 0.223112 0.356289 0.112 Uiso 1 1 calc R U . . .
H9B H 0.098957 0.243606 0.439668 0.112 Uiso 1 1 calc R U . . .
C46 C 0.8621(9) 1.0647(8) 1.1261(9) 0.082(4) Uani 1 1 d . . . . .
H46 H 0.912210 1.111594 1.160496 0.099 Uiso 1 1 calc R U . . .
C57 C 0.4312(7) 0.7904(7) 0.5296(7) 0.054(3) Uani 1 1 d . . . . .
C39 C 0.5819(7) 0.5414(7) 0.9689(8) 0.062(3) Uani 1 1 d . . . . .
H39 H 0.560144 0.514205 0.913542 0.074 Uiso 1 1 calc R U . . .
C42 C 0.6461(8) 0.6187(8) 1.1258(7) 0.073(4) Uani 1 1 d . . . . .
H42 H 0.667946 0.647332 1.181085 0.088 Uiso 1 1 calc R U . . .
C48 C 0.7625(8) 0.9599(7) 0.9992(8) 0.067(4) Uani 1 1 d . . . . .
H48 H 0.747007 0.936869 0.944386 0.081 Uiso 1 1 calc R U . . .
N8 N 0.2177(9) 0.6190(8) 0.4120(9) 0.115(5) Uani 1 1 d . . . . .
H8A H 0.217957 0.585564 0.368147 0.138 Uiso 1 1 calc R U . . .
H8B H 0.268786 0.660487 0.440589 0.138 Uiso 1 1 calc R U . . .
C20 C 0.0045(8) -0.0433(7) 0.0787(7) 0.071(4) Uani 1 1 d . . . . .
H20 H -0.009722 -0.001174 0.082866 0.085 Uiso 1 1 calc R U . . .
C6 C 0.2312(8) 0.5253(8) 0.0568(8) 0.076(4) Uani 1 1 d . . . . .
H6 H 0.215070 0.483489 0.071405 0.091 Uiso 1 1 calc R U . . .
C24 C 0.0734(8) -0.0947(8) 0.1329(7) 0.079(4) Uani 1 1 d . . . . .
H24 H 0.110180 -0.090431 0.178113 0.094 Uiso 1 1 calc R U . . .
C44 C 0.7359(8) 0.9597(7) 1.1014(7) 0.068(4) Uani 1 1 d . . . . .
H44 H 0.700153 0.935640 1.121476 0.082 Uiso 1 1 calc R U . . .
C23 C 0.0457(9) -0.1603(8) 0.0646(8) 0.085(5) Uani 1 1 d . . . . .
H23 H 0.063584 -0.199833 0.061674 0.102 Uiso 1 1 calc R U . . .
C40 C 0.6041(8) 0.5032(7) 1.0098(9) 0.071(4) Uani 1 1 d . . . . .
H40 H 0.595888 0.449927 0.983257 0.085 Uiso 1 1 calc R U . . .
C22 C -0.0087(9) -0.1675(8) 0.0004(8) 0.080(4) Uani 1 1 d . . . . .
H22 H -0.032682 -0.214543 -0.047830 0.096 Uiso 1 1 calc R U . . .
C4 C 0.5958(9) 1.0086(9) 0.4677(9) 0.089(5) Uani 1 1 d . . . . .
H4 H 0.644395 1.038857 0.514039 0.106 Uiso 1 1 calc R U . . .
C27 C 0.1910(10) -0.0936(10) 0.5140(11) 0.093(5) Uani 1 1 d . . . . .
H27 H 0.194903 -0.128761 0.535966 0.112 Uiso 1 1 calc R U . . .
C7 C 0.2139(10) 0.5049(9) -0.0228(8) 0.091(5) Uani 1 1 d . . . . .
H7 H 0.186609 0.450239 -0.061194 0.109 Uiso 1 1 calc R U . . .
C5 C 0.5397(8) 0.9348(8) 0.4517(7) 0.078(4) Uani 1 1 d . . . . .
H5 H 0.549060 0.915740 0.489427 0.093 Uiso 1 1 calc R U . . .
C43 C 0.6216(8) 0.6535(7) 1.0805(7) 0.062(3) Uani 1 1 d . . . . .
H43 H 0.628121 0.706319 1.105759 0.074 Uiso 1 1 calc R U . . .
C47 C 0.8391(9) 1.0302(9) 1.0482(9) 0.088(5) Uani 1 1 d . . . . .
H47 H 0.873416 1.052347 1.026066 0.106 Uiso 1 1 calc R U . . .
C28 C 0.2359(11) -0.0126(10) 0.5568(9) 0.097(5) Uani 1 1 d . . . . .
H28 H 0.273023 0.010410 0.609485 0.116 Uiso 1 1 calc R U . . .
C44S C 0.1681(9) 0.1569(9) -0.1067(11) 0.113(7) Uani 1 1 d . . . . .
H44A H 0.168531 0.160321 -0.056374 0.169 Uiso 1 1 d R U . . .
H44B H 0.134201 0.101041 -0.147214 0.169 Uiso 1 1 d R U . . .
H44C H 0.223531 0.175141 -0.103444 0.169 Uiso 1 1 d R U . . .
C3 C 0.5810(9) 1.0369(8) 0.4177(12) 0.104(6) Uani 1 1 d . . . . .
H3 H 0.616336 1.090438 0.430447 0.125 Uiso 1 1 calc R U . . .
N7 N 0.3568(8) 0.6775(8) 0.7908(11) 0.121(6) Uani 1 1 d . . . . .
H7A H 0.358173 0.630854 0.785831 0.145 Uiso 1 1 calc R U . . .
H7B H 0.406650 0.712896 0.799153 0.145 Uiso 1 1 calc R U . . .
C21 C -0.0283(9) -0.1081(8) 0.0054(7) 0.081(5) Uani 1 1 d . . . . .
H21 H -0.063398 -0.110235 -0.039368 0.097 Uiso 1 1 calc R U . . .
C1 C 0.4602(9) 0.9148(8) 0.3338(9) 0.099(6) Uani 1 1 d . . . . .
H1 H 0.412745 0.881804 0.286430 0.119 Uiso 1 1 calc R U . . .
C63 C 0.1617(10) 0.6538(11) 0.3864(12) 0.124(7) Uani 1 1 d . . . . .
H63A H 0.180905 0.681281 0.356990 0.186 Uiso 1 1 calc R U . . .
H63B H 0.106393 0.610156 0.353274 0.186 Uiso 1 1 calc R U . . .
H63C H 0.162019 0.692152 0.432554 0.186 Uiso 1 1 calc R U . . .
C58 C -0.0184(10) 0.1860(11) 0.3855(10) 0.109(6) Uani 1 1 d . . . . .
H58A H -0.021602 0.132737 0.373237 0.164 Uiso 1 1 calc R U . . .
H58B H -0.028615 0.204863 0.432257 0.164 Uiso 1 1 calc R U . . .
H58C H -0.059108 0.182565 0.341540 0.164 Uiso 1 1 calc R U . . .
C41 C 0.6392(8) 0.5441(9) 1.0917(9) 0.076(4) Uani 1 1 d . . . . .
H41 H 0.657414 0.520308 1.122087 0.091 Uiso 1 1 calc R U . . .
C43S C 0.1720(12) 0.2946(9) -0.0632(11) 0.130(7) Uani 1 1 d . . . . .
H43A H 0.216861 0.305185 -0.017797 0.195 Uiso 1 1 calc R U . . .
H43B H 0.192405 0.330688 -0.085148 0.195 Uiso 1 1 calc R U . . .
H43C H 0.130652 0.303860 -0.047164 0.195 Uiso 1 1 calc R U . . .
C8 C 0.2370(13) 0.5644(13) -0.0425(10) 0.117(7) Uani 1 1 d . . . . .
H8 H 0.221113 0.552082 -0.096054 0.141 Uiso 1 1 calc R U . . .
O40S O 0.0457(9) 0.2190(9) -0.2056(11) 0.174(7) Uani 1 1 d . . . . .
C29 C 0.2266(10) 0.0359(9) 0.5222(8) 0.086(5) Uani 1 1 d . . . . .
H29 H 0.259957 0.092311 0.551618 0.104 Uiso 1 1 calc R U . . .
C45S C -0.0102(19) 0.506(2) 0.121(2) 0.17(2) Uani 0.519(10) 1 d . . P A 2
H45A H -0.060103 0.508959 0.099840 0.262 Uiso 0.519(10) 1 calc R U P A 2
H45B H -0.008301 0.496023 0.166877 0.262 Uiso 0.519(10) 1 calc R U P A 2
H45C H 0.036817 0.556285 0.137095 0.262 Uiso 0.519(10) 1 calc R U P A 2
C41S C 0.0748(11) 0.1767(11) -0.1907(11) 0.112(6) Uani 1 1 d . . . . .
H41S H 0.053529 0.121982 -0.226964 0.134 Uiso 1 1 calc R U . . .
C10 C 0.2971(13) 0.6586(10) 0.0890(9) 0.122(7) Uani 1 1 d . . . . .
H10 H 0.328250 0.712982 0.127843 0.147 Uiso 1 1 calc R U . . .
C62 C 0.2012(15) 0.5742(13) 0.4577(13) 0.163(10) Uani 1 1 d . . . . .
H62A H 0.242291 0.556183 0.469247 0.245 Uiso 1 1 calc R U . . .
H62B H 0.203016 0.609464 0.506694 0.245 Uiso 1 1 calc R U . . .
H62C H 0.147389 0.527468 0.427413 0.245 Uiso 1 1 calc R U . . .
O41S O 0.0501(11) 0.3695(12) 0.0380(12) 0.102(8) Uani 0.519(10) 1 d . . P A 2
C59 C 0.0710(13) 0.3256(12) 0.4190(12) 0.134(7) Uani 1 1 d . . . . .
H59A H 0.125901 0.360997 0.427919 0.200 Uiso 1 1 calc R U . . .
H59B H 0.031388 0.323945 0.375396 0.200 Uiso 1 1 calc R U . . .
H59C H 0.061882 0.346242 0.466113 0.200 Uiso 1 1 calc R U . . .
C61 C 0.3402(13) 0.7108(16) 0.8614(16) 0.155(10) Uani 1 1 d . . . . .
H61A H 0.382484 0.719583 0.907781 0.232 Uiso 1 1 calc R U . . .
H61B H 0.340105 0.761949 0.868380 0.232 Uiso 1 1 calc R U . . .
H61C H 0.287271 0.672534 0.853861 0.232 Uiso 1 1 calc R U . . .
C2 C 0.5129(10) 0.9885(10) 0.3447(12) 0.133(8) Uani 1 1 d . . . . .
H2 H 0.504197 1.005994 0.305623 0.159 Uiso 1 1 calc R U . . .
C25 C 0.1330(14) -0.0731(10) 0.4088(10) 0.144(9) Uani 1 1 d . . . . .
H25 H 0.097306 -0.095802 0.355616 0.173 Uiso 1 1 calc R U . . .
C9 C 0.2832(13) 0.6432(11) 0.0134(9) 0.127(7) Uani 1 1 d . . . . .
H9 H 0.304712 0.685136 0.000111 0.152 Uiso 1 1 calc R U . . .
C26 C 0.1406(14) -0.1222(10) 0.4393(11) 0.160(11) Uani 1 1 d . . . . .
H26 H 0.109851 -0.178680 0.407427 0.192 Uiso 1 1 calc R U . . .
C60 C 0.2941(12) 0.6609(16) 0.7134(13) 0.175(11) Uani 1 1 d . . . . .
H60A H 0.309163 0.639517 0.670670 0.262 Uiso 1 1 calc R U . . .
H60B H 0.240237 0.621643 0.702893 0.262 Uiso 1 1 calc R U . . .
H60C H 0.293072 0.711058 0.717412 0.262 Uiso 1 1 calc R U . . .
C64 C -0.080(3) 0.393(3) -0.005(3) 0.153(16) Uiso 0.519(10) 1 d . . P A 2
H64A H -0.118429 0.414915 -0.005695 0.230 Uiso 0.519(10) 1 calc R U P A 2
H64B H -0.064637 0.390932 -0.048950 0.230 Uiso 0.519(10) 1 calc R U P A 2
H64C H -0.104114 0.339247 -0.009321 0.230 Uiso 0.519(10) 1 calc R U P A 2
C42S C 0.0471(18) 0.4258(18) 0.0771(17) 0.078(8) Uiso 0.519(10) 1 d . . P A 2
H42S H 0.094191 0.462995 0.124016 0.094 Uiso 0.519(10) 1 calc R U P A 2
N43S N -0.0090(14) 0.4441(14) 0.0662(14) 0.078(7) Uiso 0.519(10) 1 d . . P A 2
C17S C 0.2198(15) 0.8141(15) 0.7768(12) 0.103(12) Uiso 0.399(12) 1 d G U P B 2
H17S H 0.228619 0.816828 0.827018 0.124 Uiso 0.399(12) 1 calc R U P B 2
O16S O 0.1517(14) 0.7681(14) 0.7249(15) 0.104(9) Uiso 0.399(12) 1 d G U P B 2
N18S N 0.2842(14) 0.8618(14) 0.7688(15) 0.128(12) Uiso 0.399(12) 1 d DG U P B 2
C19S C 0.3630(15) 0.915(2) 0.834(2) 0.16(2) Uiso 0.399(12) 1 d DG U P B 2
H19A H 0.400964 0.943663 0.816590 0.237 Uiso 0.399(12) 1 calc R U P B 2
H19B H 0.357936 0.953147 0.875650 0.237 Uiso 0.399(12) 1 calc R U P B 2
H19C H 0.383195 0.882611 0.853550 0.237 Uiso 0.399(12) 1 calc R U P B 2
C20S C 0.276(2) 0.861(3) 0.694(2) 0.20(2) Uiso 0.399(12) 1 d DG U P B 2
H20A H 0.327412 0.898676 0.698672 0.297 Uiso 0.399(12) 1 calc R U P B 2
H20B H 0.259278 0.806812 0.654959 0.297 Uiso 0.399(12) 1 calc R U P B 2
H20C H 0.234113 0.877405 0.677211 0.297 Uiso 0.399(12) 1 calc R U P B 2
C22S C 0.4097(17) 0.9374(19) 1.075(2) 0.26(2) Uiso 0.601(12) 1 d G U P B 1
H22S H 0.461965 0.979167 1.091057 0.307 Uiso 0.601(12) 1 calc R U P B 1
O21S O 0.397(2) 0.915(3) 1.1239(18) 0.41(3) Uiso 0.601(12) 1 d G U P B 1
N23S N 0.3548(17) 0.9071(15) 1.0010(19) 0.256(18) Uiso 0.601(12) 1 d DG U P B 1
C25S C 0.375(3) 0.937(3) 0.948(3) 0.30(3) Uiso 0.601(12) 1 d DG U P B 1
H25A H 0.327777 0.908015 0.897314 0.447 Uiso 0.601(12) 1 calc R U P B 1
H25B H 0.390136 0.994610 0.969339 0.447 Uiso 0.601(12) 1 calc R U P B 1
H25C H 0.420372 0.929131 0.940023 0.447 Uiso 0.601(12) 1 calc R U P B 1
C24S C 0.2734(17) 0.843(2) 0.9727(19) 0.177(16) Uiso 0.601(12) 1 d DG U P B 1
H24A H 0.242395 0.828878 0.918460 0.266 Uiso 0.601(12) 1 calc R U P B 1
H24B H 0.276626 0.795885 0.975686 0.266 Uiso 0.601(12) 1 calc R U P B 1
H24C H 0.246386 0.861361 1.005003 0.266 Uiso 0.601(12) 1 calc R U P B 1
C27S C 0.5874(9) 0.8604(9) 1.1727(7) 0.212(12) Uiso 1 1 d G U . . .
H27S H 0.567770 0.839188 1.117570 0.255 Uiso 1 1 calc R U . . .
O26S O 0.6392(9) 0.9308(9) 1.2117(10) 0.196(7) Uiso 1 1 d G U . . .
N28S N 0.5556(8) 0.8097(8) 1.2016(8) 0.143(6) Uiso 1 1 d DG U . . .
C30S C 0.4943(11) 0.7269(9) 1.1506(12) 0.197(11) Uiso 1 1 d DG U . . .
H30A H 0.479206 0.700485 1.182231 0.296 Uiso 1 1 calc R U . . .
H30B H 0.446313 0.725630 1.116923 0.296 Uiso 1 1 calc R U . . .
H30C H 0.515890 0.698598 1.118365 0.296 Uiso 1 1 calc R U . . .
C29S C 0.5825(16) 0.8376(13) 1.2854(8) 0.30(2) Uiso 1 1 d DG U . . .
H29A H 0.553353 0.793535 1.295552 0.456 Uiso 1 1 calc R U . . .
H29B H 0.640813 0.855379 1.309218 0.456 Uiso 1 1 calc R U . . .
H29C H 0.571294 0.882484 1.307865 0.456 Uiso 1 1 calc R U . . .
C2S C 0.2149(9) 0.1806(7) 0.6900(8) 0.157(8) Uiso 1 1 d G U . . .
H2S H 0.210498 0.214059 0.665951 0.189 Uiso 1 1 calc R U . . .
O1S O 0.2792(8) 0.2066(8) 0.7448(9) 0.212(8) Uiso 1 1 d G U . . .
N3S N 0.1491(7) 0.1079(7) 0.6604(7) 0.131(5) Uiso 1 1 d DG U . . .
C5S C 0.0751(9) 0.0822(12) 0.5950(10) 0.214(13) Uiso 1 1 d DG U . . .
H5SA H 0.035171 0.028584 0.582400 0.322 Uiso 1 1 calc R U . . .
H5SB H 0.053334 0.120229 0.608758 0.322 Uiso 1 1 calc R U . . .
H5SC H 0.086999 0.080437 0.549543 0.322 Uiso 1 1 calc R U . . .
C4S C 0.1511(11) 0.0533(9) 0.6940(12) 0.206(12) Uiso 1 1 d DG U . . .
H4SA H 0.099011 0.004237 0.665658 0.309 Uiso 1 1 calc R U . . .
H4SB H 0.194620 0.039480 0.689847 0.309 Uiso 1 1 calc R U . . .
H4SC H 0.160910 0.079289 0.749004 0.309 Uiso 1 1 calc R U . . .
C32S C 0.5461(17) 0.547(2) 0.451(2) 0.52(3) Uiso 1 1 d G U . . .
H32S H 0.595798 0.585756 0.494559 0.620 Uiso 1 1 calc R U . . .
O31S O 0.544(2) 0.485(3) 0.408(3) 0.58(3) Uiso 1 1 d G U . . .
N33S N 0.4832(15) 0.5654(16) 0.4412(15) 0.61(3) Uiso 1 1 d DG U . . .
C35S C 0.491(2) 0.6404(19) 0.495(2) 0.32(2) Uiso 1 1 d DG U . . .
H35A H 0.439819 0.642229 0.478657 0.486 Uiso 1 1 calc R U . . .
H35B H 0.505820 0.643780 0.547750 0.486 Uiso 1 1 calc R U . . .
H35C H 0.533893 0.685646 0.496426 0.486 Uiso 1 1 calc R U . . .
C34S C 0.4050(17) 0.510(2) 0.376(2) 0.38(3) Uiso 1 1 d DG U . . .
H34A H 0.367185 0.532233 0.377870 0.565 Uiso 1 1 calc R U . . .
H34B H 0.411594 0.500323 0.326645 0.565 Uiso 1 1 calc R U . . .
H34C H 0.383529 0.458469 0.377979 0.565 Uiso 1 1 calc R U . . .
C46S C 0.2233(8) 0.8006(7) 0.1776(6) 0.176(10) Uiso 1 1 d G U . C 2
H46S H 0.190275 0.745031 0.142494 0.212 Uiso 1 1 calc R U . C 2
O45S O 0.2783(10) 0.8381(10) 0.1638(8) 0.200(7) Uiso 1 1 d G U . C 2
N47S N 0.2054(6) 0.8316(7) 0.2390(6) 0.128(5) Uiso 1 1 d DG U . C 2
C48S C 0.1387(10) 0.7821(10) 0.2506(11) 0.208(12) Uiso 1 1 d DG U . C 2
H48A H 0.135671 0.815140 0.297620 0.312 Uiso 1 1 calc R U . C 2
H48B H 0.087832 0.759515 0.205331 0.312 Uiso 1 1 calc R U . C 2
H48C H 0.147705 0.738417 0.256820 0.312 Uiso 1 1 calc R U . C 2
C49S C 0.2531(9) 0.9161(7) 0.2954(8) 0.125(6) Uiso 1 1 d DG U . C 2
H49A H 0.231900 0.927846 0.335313 0.188 Uiso 1 1 calc R U . C 2
H49B H 0.309795 0.928212 0.320246 0.188 Uiso 1 1 calc R U . C 2
H49C H 0.249894 0.949276 0.268746 0.188 Uiso 1 1 calc R U . C 2
C37S C -0.0087(16) 0.4137(17) 0.2710(15) 0.153(16) Uiso 0.481(10) 1 d G U P A 1
O36S O -0.008(3) 0.4765(18) 0.3099(19) 0.44(4) Uiso 0.481(10) 1 d G U P A 1
N38S N -0.0685(12) 0.3546(13) 0.2002(12) 0.098(9) Uiso 0.481(10) 1 d DG U P A 1
C40S C -0.0643(19) 0.2820(16) 0.1582(18) 0.118(13) Uiso 0.481(10) 1 d DG U P A
1
H40A H -0.112634 0.247268 0.108917 0.177 Uiso 0.481(10) 1 calc R U P A 1
H40B H -0.015779 0.296289 0.147502 0.177 Uiso 0.481(10) 1 calc R U P A 1
H40C H -0.061689 0.253568 0.190024 0.177 Uiso 0.481(10) 1 calc R U P A 1
C39S C -0.1391(19) 0.363(2) 0.164(2) 0.20(2) Uiso 0.481(10) 1 d DG U P A 1
H39A H -0.175550 0.315226 0.113902 0.307 Uiso 0.481(10) 1 calc R U P A 1
H39B H -0.167582 0.368048 0.198476 0.307 Uiso 0.481(10) 1 calc R U P A 1
H39C H -0.121705 0.410804 0.155955 0.307 Uiso 0.481(10) 1 calc R U P A 1
C7S C 0.0698(12) 0.3150(12) 0.6175(10) 0.197(17) Uiso 0.658(12) 1 d G U P D 2
H7S H 0.106655 0.307854 0.595519 0.237 Uiso 0.658(12) 1 calc R U P D 2
O6S O 0.0014(14) 0.2945(14) 0.5723(10) 0.185(11) Uiso 0.658(12) 1 d G U P D 2
N8S N 0.0975(10) 0.3472(10) 0.6968(10) 0.111(7) Uiso 0.658(12) 1 d DG U P D 2
C10S C 0.1799(12) 0.370(2) 0.7458(15) 0.23(2) Uiso 0.658(12) 1 d DG U P D 2
H10A H 0.188112 0.391566 0.800662 0.349 Uiso 0.658(12) 1 calc R U P D 2
H10B H 0.188899 0.322255 0.731871 0.349 Uiso 0.658(12) 1 calc R U P D 2
H10C H 0.218191 0.410512 0.738001 0.349 Uiso 0.658(12) 1 calc R U P D 2
C9S C 0.0448(14) 0.3600(19) 0.7350(10) 0.159(14) Uiso 0.658(12) 1 d DG U P D 2
H9SA H 0.074491 0.383426 0.791549 0.238 Uiso 0.658(12) 1 calc R U P D 2
H9SB H 0.026712 0.396770 0.722579 0.238 Uiso 0.658(12) 1 calc R U P D 2
H9SC H -0.002486 0.308519 0.716456 0.238 Uiso 0.658(12) 1 calc R U P D 2
C12S C 0.133(3) 0.481(3) 0.691(3) 0.36(4) Uiso 0.342(12) 1 d G U P D 1
H12S H 0.087843 0.487121 0.697986 0.435 Uiso 0.342(12) 1 calc R U P D 1
O11S O 0.173(3) 0.468(3) 0.739(3) 0.21(2) Uiso 0.342(12) 1 d G U P D 1
N13S N 0.147(2) 0.486(2) 0.629(2) 0.28(3) Uiso 0.342(12) 1 d DG U P D 1
C14S C 0.095(3) 0.502(4) 0.575(3) 0.16(3) Uiso 0.342(12) 1 d DG U P D 1
H14A H 0.115203 0.503790 0.534682 0.236 Uiso 0.342(12) 1 calc R U P D 1
H14B H 0.039601 0.458766 0.550744 0.236 Uiso 0.342(12) 1 calc R U P D 1
H14C H 0.096968 0.553372 0.603389 0.236 Uiso 0.342(12) 1 calc R U P D 1
C15S C 0.214(4) 0.477(6) 0.615(4) 0.29(5) Uiso 0.342(12) 1 d DG U P D 1
H15A H 0.215038 0.482811 0.568253 0.434 Uiso 0.342(12) 1 calc R U P D 1
H15B H 0.265102 0.518033 0.659991 0.434 Uiso 0.342(12) 1 calc R U P D 1
H15C H 0.207701 0.423435 0.607334 0.434 Uiso 0.342(12) 1 calc R U P D 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
Mo2 Mo1 2.5507(13) . ?
Mo2 O2 1.931(6) . ?
Mo2 O17 2.277(7) 2_666 ?
Mo2 O1 1.936(7) . ?
Mo2 O5 2.085(7) . ?
Mo2 O4 1.683(8) . ?
Mo2 N2 2.234(10) . ?
Mo4 Mo3 2.5465(13) . ?
Mo4 O12 1.917(6) . ?
Mo4 O28 2.270(7) 2_666 ?
Mo4 O11 1.932(7) . ?
Mo4 O15 2.097(6) . ?
Mo4 O14 1.690(8) . ?
Mo4 N4 2.248(9) . ?
Mo3 O9 2.091(7) . ?
Mo3 O27 2.263(7) 2_666 ?
Mo3 O12 1.940(7) . ?
Mo3 O11 1.928(6) . ?
Mo3 O13 1.689(7) . ?
Mo3 N3 2.238(8) . ?
Mo1 O18 2.257(7) 2_666 ?
Mo1 O2 1.932(7) . ?
Mo1 O1 1.926(6) . ?
Mo1 O29 2.076(7) . ?
Mo1 O3 1.679(8) . ?
Mo1 N1 2.242(9) . ?
Mo5 Mo6 2.5552(13) . ?
Mo5 O7 2.252(7) 2_666 ?
Mo5 O19 2.075(7) . ?
Mo5 O21 1.922(7) . ?
Mo5 O24 1.690(8) . ?
Mo5 O22 1.938(7) . ?
Mo5 N5 2.250(9) . ?
Mo6 O21 1.941(7) . ?
Mo6 O25 2.071(7) . ?
Mo6 O8 2.274(8) 2_666 ?
Mo6 O23 1.686(8) . ?
Mo6 O22 1.937(7) . ?
Mo6 N6 2.229(10) . ?
O9 C19 1.305(12) . ?
O27 C56 1.266(12) . ?
O18 C37 1.280(12) . ?
O28 C56 1.268(13) . ?
O7 C18 1.288(12) . ?
O17 C37 1.266(12) . ?
O19 C38 1.301(13) . ?
O5 C11 1.297(15) . ?
O25 C49 1.306(13) . ?
O8 C18 1.242(12) . ?
O29 C57 1.260(14) . ?
O15 C30 1.277(13) . ?
O6 C11 1.212(15) . ?
O10 C19 1.231(13) . ?
O26 C49 1.220(14) . ?
N6 C48 1.281(16) . ?
N6 C44 1.321(14) . ?
N3 C20 1.293(14) . ?
N3 C24 1.310(15) . ?
O30 C57 1.230(13) . ?
O20 C38 1.214(14) . ?
C33 C32 1.410(13) . ?
C33 C37 1.479(15) . ?
C33 C34 1.382(14) . ?
N5 C39 1.348(14) . ?
N5 C43 1.320(14) . ?
N1 C5 1.347(14) . ?
N1 C1 1.311(17) . ?
O16 C30 1.237(13) . ?
C12 C13 1.383(15) . ?
C12 C17 1.381(15) . ?
C12 C11 1.491(15) . ?
C32 H32 0.9500 . ?
C32 C31 1.364(15) . ?
N4 C29 1.314(15) . ?
N4 C25 1.344(18) . ?
C55 H55 0.9500 . ?
C55 C50 1.392(14) . ?
C55 C54 1.361(15) . ?
C31 C36 1.411(15) . ?
C31 C30 1.532(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.413(14) . ?
C14 C18 1.513(15) . ?
C14 C15 1.402(15) . ?
C35 C38 1.511(15) . ?
C35 C36 1.358(14) . ?
C35 C34 1.403(15) . ?
C50 C51 1.382(15) . ?
C50 C49 1.538(16) . ?
C56 C52 1.478(15) . ?
C54 C53 1.421(15) . ?
C54 C57 1.490(15) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(15) . ?
C51 H51 0.9500 . ?
C51 C52 1.396(15) . ?
N2 C6 1.348(15) . ?
N2 C10 1.346(18) . ?
C52 C53 1.420(14) . ?
C19 C16 1.508(15) . ?
C36 H36 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.406(14) . ?
C34 H34 0.9500 . ?
N42S C44S 1.462(18) . ?
N42S C43S 1.504(18) . ?
N42S C41S 1.300(19) . ?
C53 H53 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.40(2) . ?
C45 C44 1.380(17) . ?
N9 H9A 0.9100 . ?
N9 H9B 0.9100 . ?
N9 C58 1.443(19) . ?
N9 C59 1.52(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.35(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.366(17) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(16) . ?
C42 C41 1.354(18) . ?
C48 H48 0.9500 . ?
C48 C47 1.433(19) . ?
N8 H8A 0.9100 . ?
N8 H8B 0.9100 . ?
N8 C63 1.53(2) . ?
N8 C62 1.49(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(16) . ?
C6 H6 0.9500 . ?
C6 C7 1.415(19) . ?
C24 H24 0.9500 . ?
C24 C23 1.352(16) . ?
C44 H44 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.359(18) . ?
C40 H40 0.9500 . ?
C40 C41 1.406(19) . ?
C22 H22 0.9500 . ?
C22 C21 1.337(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.365(19) . ?
C4 C3 1.31(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.36(2) . ?
C27 C26 1.35(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.34(2) . ?
C5 H5 0.9500 . ?
C43 H43 0.9500 . ?
C47 H47 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.387(19) . ?
C44S H44A 0.9799 . ?
C44S H44B 0.9800 . ?
C44S H44C 0.9799 . ?
C3 H3 0.9500 . ?
C3 C2 1.42(2) . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
N7 C61 1.51(3) . ?
N7 C60 1.55(2) . ?
C21 H21 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.377(19) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C41 H41 0.9500 . ?
C43S H43A 0.9800 . ?
C43S H43B 0.9800 . ?
C43S H43C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.37(2) . ?
O40S C41S 1.23(2) . ?
C29 H29 0.9500 . ?
C45S H45A 0.9800 . ?
C45S H45B 0.9800 . ?
C45S H45C 0.9800 . ?
C45S N43S 1.36(4) . ?
C41S H41S 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.37(2) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
O41S C42S 1.16(3) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C2 H2 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.34(2) . ?
C9 H9 0.9500 . ?
C26 H26 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64 N43S 1.42(4) . ?
C42S H42S 0.9500 . ?
C42S N43S 1.24(3) . ?
C17S H17S 0.9500 . ?
C17S O16S 1.2241 . ?
C17S N18S 1.3645 . ?
N18S C19S 1.4520 . ?
N18S C20S 1.4545 . ?
C19S H19A 0.9800 . ?
C19S H19B 0.9800 . ?
C19S H19C 0.9800 . ?
C20S H20A 0.9800 . ?
C20S H20B 0.9800 . ?
C20S H20C 0.9800 . ?
C22S H22S 0.9500 . ?
C22S O21S 1.2247 . ?
C22S N23S 1.3640 . ?
N23S C25S 1.4520 . ?
N23S C24S 1.4548 . ?
C25S H25A 0.9800 . ?
C25S H25B 0.9800 . ?
C25S H25C 0.9800 . ?
C24S H24A 0.9800 . ?
C24S H24B 0.9800 . ?
C24S H24C 0.9800 . ?
C27S H27S 0.9500 . ?
C27S O26S 1.2251 . ?
C27S N28S 1.3636 . ?
N28S C30S 1.4519 . ?
N28S C29S 1.4554 . ?
C30S H30A 0.9800 . ?
C30S H30B 0.9800 . ?
C30S H30C 0.9800 . ?
C29S H29A 0.9800 . ?
C29S H29B 0.9800 . ?
C29S H29C 0.9800 . ?
C2S H2S 0.9500 . ?
C2S O1S 1.2243 . ?
C2S N3S 1.3636 . ?
N3S C5S 1.4520 . ?
N3S C4S 1.4554 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C32S H32S 0.9500 . ?
C32S O31S 1.2254 . ?
C32S N33S 1.3625 . ?
N33S C35S 1.4515 . ?
N33S C34S 1.4553 . ?
C35S H35A 0.9800 . ?
C35S H35B 0.9800 . ?
C35S H35C 0.9800 . ?
C34S H34A 0.9800 . ?
C34S H34B 0.9800 . ?
C34S H34C 0.9800 . ?
C46S H46S 0.9500 . ?
C46S O45S 1.2251 . ?
C46S N47S 1.3637 . ?
N47S C48S 1.4518 . ?
N47S C49S 1.4554 . ?
C48S H48A 0.9800 . ?
C48S H48B 0.9800 . ?
C48S H48C 0.9800 . ?
C49S H49A 0.9800 . ?
C49S H49B 0.9800 . ?
C49S H49C 0.9800 . ?
C37S O36S 1.2248 . ?
C37S N38S 1.3641 . ?
N38S C40S 1.4518 . ?
N38S C39S 1.4549 . ?
C40S H40A 0.9800 . ?
C40S H40B 0.9800 . ?
C40S H40C 0.9800 . ?
C39S H39A 0.9800 . ?
C39S H39B 0.9800 . ?
C39S H39C 0.9800 . ?
C7S H7S 0.9500 . ?
C7S O6S 1.2246 . ?
C7S N8S 1.3638 . ?
N8S C10S 1.4520 . ?
N8S C9S 1.4552 . ?
C10S H10A 0.9800 . ?
C10S H10B 0.9800 . ?
C10S H10C 0.9800 . ?
C9S H9SA 0.9800 . ?
C9S H9SB 0.9800 . ?
C9S H9SC 0.9800 . ?
C12S H12S 0.9500 . ?
C12S O11S 1.2251 . ?
C12S N13S 1.3639 . ?
N13S C14S 1.4518 . ?
N13S C15S 1.4555 . ?
C14S H14A 0.9800 . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?
C15S H15A 0.9800 . ?
C15S H15B 0.9800 . ?
C15S H15C 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
O2 Mo2 Mo1 48.7(2) . . ?
O2 Mo2 O17 81.3(3) . 2_666 ?
O2 Mo2 O1 95.9(3) . . ?
O2 Mo2 O5 154.6(3) . . ?
O2 Mo2 N2 84.2(3) . . ?
O17 Mo2 Mo1 86.10(17) 2_666 . ?
O1 Mo2 Mo1 48.51(19) . . ?
O1 Mo2 O17 81.3(3) . 2_666 ?
O1 Mo2 O5 90.0(3) . . ?
O1 Mo2 N2 162.5(3) . . ?
O5 Mo2 Mo1 137.0(2) . . ?
O5 Mo2 O17 75.3(3) . 2_666 ?
O5 Mo2 N2 83.0(3) . . ?
O4 Mo2 Mo1 104.1(2) . . ?
O4 Mo2 O2 104.5(3) . . ?
O4 Mo2 O17 169.7(3) . 2_666 ?
O4 Mo2 O1 106.3(4) . . ?
O4 Mo2 O5 97.4(3) . . ?
O4 Mo2 N2 90.5(4) . . ?
N2 Mo2 Mo1 132.6(3) . . ?
N2 Mo2 O17 81.5(3) . 2_666 ?
O12 Mo4 Mo3 49.1(2) . . ?
O12 Mo4 O28 80.8(3) . 2_666 ?
O12 Mo4 O11 96.4(3) . . ?
O12 Mo4 O15 154.7(3) . . ?
O12 Mo4 N4 83.9(3) . . ?
O28 Mo4 Mo3 86.47(17) 2_666 . ?
O11 Mo4 Mo3 48.66(18) . . ?
O11 Mo4 O28 82.3(3) . 2_666 ?
O11 Mo4 O15 89.1(3) . . ?
O11 Mo4 N4 163.7(3) . . ?
O15 Mo4 Mo3 136.3(2) . . ?
O15 Mo4 O28 75.5(3) . 2_666 ?
O15 Mo4 N4 84.0(3) . . ?
O14 Mo4 Mo3 103.3(2) . . ?
O14 Mo4 O12 104.7(3) . . ?
O14 Mo4 O28 170.2(3) . 2_666 ?
O14 Mo4 O11 104.9(3) . . ?
O14 Mo4 O15 97.6(3) . . ?
O14 Mo4 N4 90.7(4) . . ?
N4 Mo4 Mo3 132.8(3) . . ?
N4 Mo4 O28 81.7(3) . 2_666 ?
O9 Mo3 Mo4 135.83(18) . . ?
O9 Mo3 O27 77.2(3) . 2_666 ?
O9 Mo3 N3 82.4(3) . . ?
O27 Mo3 Mo4 85.93(17) 2_666 . ?
O12 Mo3 Mo4 48.29(19) . . ?
O12 Mo3 O9 156.3(3) . . ?
O12 Mo3 O27 80.1(3) . 2_666 ?
O12 Mo3 N3 86.5(3) . . ?
O11 Mo3 Mo4 48.8(2) . . ?
O11 Mo3 O9 88.3(3) . . ?
O11 Mo3 O27 82.3(3) . 2_666 ?
O11 Mo3 O12 95.8(3) . . ?
O11 Mo3 N3 161.1(3) . . ?
O13 Mo3 Mo4 103.8(3) . . ?
O13 Mo3 O9 97.5(3) . . ?
O13 Mo3 O27 169.7(3) . 2_666 ?
O13 Mo3 O12 103.7(3) . . ?
O13 Mo3 O11 106.5(3) . . ?
O13 Mo3 N3 91.1(3) . . ?
N3 Mo3 Mo4 134.4(2) . . ?
N3 Mo3 O27 79.6(3) . 2_666 ?
O18 Mo1 Mo2 86.27(16) 2_666 . ?
O2 Mo1 Mo2 48.67(19) . . ?
O2 Mo1 O18 81.4(3) . 2_666 ?
O2 Mo1 O29 154.6(3) . . ?
O2 Mo1 N1 83.4(3) . . ?
O1 Mo1 Mo2 48.8(2) . . ?
O1 Mo1 O18 81.3(3) . 2_666 ?
O1 Mo1 O2 96.2(3) . . ?
O1 Mo1 O29 89.7(3) . . ?
O1 Mo1 N1 160.1(3) . . ?
O29 Mo1 Mo2 137.1(2) . . ?
O29 Mo1 O18 75.1(3) . 2_666 ?
O29 Mo1 N1 82.8(3) . . ?
O3 Mo1 Mo2 104.5(2) . . ?
O3 Mo1 O18 169.2(3) . 2_666 ?
O3 Mo1 O2 104.9(3) . . ?
O3 Mo1 O1 106.3(3) . . ?
O3 Mo1 O29 97.0(3) . . ?
O3 Mo1 N1 93.0(4) . . ?
N1 Mo1 Mo2 131.6(3) . . ?
N1 Mo1 O18 78.9(3) . 2_666 ?
O7 Mo5 Mo6 86.84(18) 2_666 . ?
O19 Mo5 Mo6 135.4(2) . . ?
O19 Mo5 O7 75.3(3) . 2_666 ?
O19 Mo5 N5 82.9(3) . . ?
O21 Mo5 Mo6 48.9(2) . . ?
O21 Mo5 O7 84.1(3) . 2_666 ?
O21 Mo5 O19 88.2(3) . . ?
O21 Mo5 O22 96.6(3) . . ?
O21 Mo5 N5 161.1(3) . . ?
O24 Mo5 Mo6 105.5(2) . . ?
O24 Mo5 O7 167.3(3) . 2_666 ?
O24 Mo5 O19 97.0(3) . . ?
O24 Mo5 O21 106.0(3) . . ?
O24 Mo5 O22 105.3(3) . . ?
O24 Mo5 N5 91.7(4) . . ?
O22 Mo5 Mo6 48.7(2) . . ?
O22 Mo5 O7 80.6(3) . 2_666 ?
O22 Mo5 O19 154.8(3) . . ?
O22 Mo5 N5 84.9(3) . . ?
N5 Mo5 Mo6 133.1(2) . . ?
N5 Mo5 O7 77.5(3) . 2_666 ?
O21 Mo6 Mo5 48.3(2) . . ?
O21 Mo6 O25 87.1(3) . . ?
O21 Mo6 O8 82.6(3) . 2_666 ?
O21 Mo6 N6 158.6(3) . . ?
O25 Mo6 Mo5 133.9(2) . . ?
O25 Mo6 O8 76.4(3) . 2_666 ?
O25 Mo6 N6 83.0(3) . . ?
O8 Mo6 Mo5 85.39(17) 2_666 . ?
O23 Mo6 Mo5 104.7(3) . . ?
O23 Mo6 O21 107.1(3) . . ?
O23 Mo6 O25 98.7(3) . . ?
O23 Mo6 O8 169.1(3) . 2_666 ?
O23 Mo6 O22 103.2(3) . . ?
O23 Mo6 N6 93.2(4) . . ?
O22 Mo6 Mo5 48.8(2) . . ?
O22 Mo6 O21 96.0(3) . . ?
O22 Mo6 O25 155.9(3) . . ?
O22 Mo6 O8 80.2(3) . 2_666 ?
O22 Mo6 N6 85.8(3) . . ?
N6 Mo6 Mo5 133.6(2) . . ?
N6 Mo6 O8 76.7(3) . 2_666 ?
C19 O9 Mo3 122.2(7) . . ?
C56 O27 Mo3 121.6(7) . 2_666 ?
Mo4 O12 Mo3 82.6(3) . . ?
C37 O18 Mo1 121.5(7) . 2_666 ?
C56 O28 Mo4 120.7(7) . 2_666 ?
Mo1 O2 Mo2 82.6(3) . . ?
C18 O7 Mo5 120.1(7) . 2_666 ?
C37 O17 Mo2 121.1(7) . 2_666 ?
Mo1 O1 Mo2 82.7(3) . . ?
C38 O19 Mo5 133.1(7) . . ?
Mo3 O11 Mo4 82.5(2) . . ?
C11 O5 Mo2 127.7(8) . . ?
Mo5 O21 Mo6 82.8(3) . . ?
C49 O25 Mo6 123.9(8) . . ?
C18 O8 Mo6 121.8(7) . 2_666 ?
C57 O29 Mo1 132.5(7) . . ?
C30 O15 Mo4 127.2(7) . . ?
Mo6 O22 Mo5 82.5(3) . . ?
C48 N6 Mo6 122.2(8) . . ?
C48 N6 C44 117.4(11) . . ?
C44 N6 Mo6 120.4(9) . . ?
C20 N3 Mo3 120.5(8) . . ?
C20 N3 C24 116.2(10) . . ?
C24 N3 Mo3 123.1(7) . . ?
C32 C33 C37 121.1(9) . . ?
C34 C33 C32 117.6(10) . . ?
C34 C33 C37 121.1(9) . . ?
C39 N5 Mo5 122.1(8) . . ?
C43 N5 Mo5 120.0(8) . . ?
C43 N5 C39 117.8(11) . . ?
C5 N1 Mo1 123.3(9) . . ?
C1 N1 Mo1 119.4(8) . . ?
C1 N1 C5 117.3(11) . . ?
C13 C12 C11 120.9(10) . . ?
C17 C12 C13 119.2(9) . . ?
C17 C12 C11 119.8(11) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 C33 121.2(9) . . ?
C31 C32 H32 119.4 . . ?
C29 N4 Mo4 123.8(9) . . ?
C29 N4 C25 116.4(13) . . ?
C25 N4 Mo4 119.8(10) . . ?
C50 C55 H55 119.1 . . ?
C54 C55 H55 119.1 . . ?
C54 C55 C50 121.8(11) . . ?
C32 C31 C36 118.9(9) . . ?
C32 C31 C30 121.3(10) . . ?
C36 C31 C30 119.8(10) . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(10) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C18 121.3(10) . . ?
C15 C14 C13 119.5(11) . . ?
C15 C14 C18 119.3(10) . . ?
C36 C35 C38 121.1(10) . . ?
C36 C35 C34 117.6(10) . . ?
C34 C35 C38 121.3(10) . . ?
C55 C50 C49 118.3(11) . . ?
C51 C50 C55 120.3(11) . . ?
C51 C50 C49 121.4(10) . . ?
O27 C56 O28 124.9(10) . . ?
O27 C56 C52 117.6(10) . . ?
O28 C56 C52 117.5(10) . . ?
C55 C54 C53 118.9(10) . . ?
C55 C54 C57 122.5(11) . . ?
C53 C54 C57 118.6(10) . . ?
O7 C18 C14 115.5(9) . . ?
O8 C18 O7 125.4(10) . . ?
O8 C18 C14 119.1(9) . . ?
O19 C38 C35 114.4(10) . . ?
O20 C38 O19 125.9(11) . . ?
O20 C38 C35 119.7(10) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(10) . . ?
C16 C15 H15 120.0 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.1(10) . . ?
C52 C51 H51 120.0 . . ?
C6 N2 Mo2 123.3(9) . . ?
C10 N2 Mo2 120.7(9) . . ?
C10 N2 C6 115.9(12) . . ?
O18 C37 C33 116.4(9) . . ?
O17 C37 O18 124.2(10) . . ?
O17 C37 C33 119.4(9) . . ?
C51 C52 C56 121.5(9) . . ?
C51 C52 C53 119.2(10) . . ?
C53 C52 C56 119.2(10) . . ?
O9 C19 C16 114.7(10) . . ?
O10 C19 O9 126.5(10) . . ?
O10 C19 C16 118.9(10) . . ?
O25 C49 C50 114.1(11) . . ?
O26 C49 O25 126.1(11) . . ?
O26 C49 C50 119.8(10) . . ?
C31 C36 H36 119.0 . . ?
C35 C36 C31 122.1(10) . . ?
C35 C36 H36 119.0 . . ?
C12 C17 H17 119.3 . . ?
C12 C17 C16 121.4(10) . . ?
C16 C17 H17 119.3 . . ?
C33 C34 C35 122.6(10) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 H34 118.7 . . ?
O15 C30 C31 112.2(10) . . ?
O16 C30 O15 128.4(10) . . ?
O16 C30 C31 119.4(11) . . ?
O5 C11 C12 113.7(12) . . ?
O6 C11 O5 126.2(11) . . ?
O6 C11 C12 120.1(12) . . ?
C44S N42S C43S 118.8(13) . . ?
C41S N42S C44S 117.0(14) . . ?
C41S N42S C43S 124.1(15) . . ?
C15 C16 C19 120.9(10) . . ?
C15 C16 C17 119.4(10) . . ?
C17 C16 C19 119.7(10) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 C54 119.7(10) . . ?
C52 C53 H53 120.1 . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.8(14) . . ?
H9A N9 H9B 107.8 . . ?
C58 N9 H9A 109.1 . . ?
C58 N9 H9B 109.1 . . ?
C58 N9 C59 112.5(13) . . ?
C59 N9 H9A 109.1 . . ?
C59 N9 H9B 109.1 . . ?
C45 C46 H46 121.8 . . ?
C47 C46 C45 116.3(14) . . ?
C47 C46 H46 121.8 . . ?
O29 C57 C54 116.8(10) . . ?
O30 C57 O29 124.8(10) . . ?
O30 C57 C54 118.2(12) . . ?
N5 C39 H39 118.5 . . ?
N5 C39 C40 123.0(13) . . ?
C40 C39 H39 118.5 . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.4(13) . . ?
N6 C48 H48 118.2 . . ?
N6 C48 C47 123.6(13) . . ?
C47 C48 H48 118.2 . . ?
H8A N8 H8B 106.9 . . ?
C63 N8 H8A 107.4 . . ?
C63 N8 H8B 107.4 . . ?
C62 N8 H8A 107.4 . . ?
C62 N8 H8B 107.4 . . ?
C62 N8 C63 119.8(17) . . ?
N3 C20 H20 118.0 . . ?
N3 C20 C21 124.0(12) . . ?
C21 C20 H20 118.0 . . ?
N2 C6 H6 118.9 . . ?
N2 C6 C7 122.2(13) . . ?
C7 C6 H6 118.9 . . ?
N3 C24 H24 117.5 . . ?
N3 C24 C23 125.0(11) . . ?
C23 C24 H24 117.5 . . ?
N6 C44 C45 123.5(14) . . ?
N6 C44 H44 118.3 . . ?
C45 C44 H44 118.3 . . ?
C24 C23 H23 121.3 . . ?
C24 C23 C22 117.5(12) . . ?
C22 C23 H23 121.3 . . ?
C39 C40 H40 120.5 . . ?
C39 C40 C41 118.9(13) . . ?
C41 C40 H40 120.5 . . ?
C23 C22 H22 120.1 . . ?
C21 C22 C23 119.8(12) . . ?
C21 C22 H22 120.1 . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.5(15) . . ?
C28 C27 H27 121.3 . . ?
C26 C27 H27 121.3 . . ?
C26 C27 C28 117.4(15) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 C6 118.2(14) . . ?
C8 C7 H7 120.9 . . ?
N1 C5 C4 123.4(14) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
N5 C43 C42 122.3(12) . . ?
N5 C43 H43 118.8 . . ?
C42 C43 H43 118.8 . . ?
C46 C47 C48 119.4(15) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 H47 120.3 . . ?
C27 C28 H28 120.6 . . ?
C27 C28 C29 118.9(15) . . ?
C29 C28 H28 120.6 . . ?
N42S C44S H44A 107.6 . . ?
N42S C44S H44B 110.7 . . ?
N42S C44S H44C 110.1 . . ?
H44A C44S H44B 109.5 . . ?
H44A C44S H44C 109.5 . . ?
H44B C44S H44C 109.5 . . ?
C4 C3 H3 119.6 . . ?
C4 C3 C2 120.8(14) . . ?
C2 C3 H3 119.6 . . ?
H7A N7 H7B 107.6 . . ?
C61 N7 H7A 108.6 . . ?
C61 N7 H7B 108.6 . . ?
C61 N7 C60 114.6(16) . . ?
C60 N7 H7A 108.6 . . ?
C60 N7 H7B 108.6 . . ?
C20 C21 H21 121.3 . . ?
C22 C21 C20 117.5(12) . . ?
C22 C21 H21 121.3 . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.7(13) . . ?
C2 C1 H1 118.2 . . ?
N8 C63 H63A 109.5 . . ?
N8 C63 H63B 109.5 . . ?
N8 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N9 C58 H58A 109.5 . . ?
N9 C58 H58B 109.5 . . ?
N9 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C42 C41 C40 117.5(13) . . ?
C42 C41 H41 121.2 . . ?
C40 C41 H41 121.2 . . ?
N42S C43S H43A 109.5 . . ?
N42S C43S H43B 109.5 . . ?
N42S C43S H43C 109.5 . . ?
H43A C43S H43B 109.5 . . ?
H43A C43S H43C 109.5 . . ?
H43B C43S H43C 109.5 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.1(15) . . ?
C9 C8 H8 119.4 . . ?
N4 C29 C28 123.1(14) . . ?
N4 C29 H29 118.5 . . ?
C28 C29 H29 118.5 . . ?
H45A C45S H45B 109.5 . . ?
H45A C45S H45C 109.5 . . ?
H45B C45S H45C 109.5 . . ?
N43S C45S H45A 109.5 . . ?
N43S C45S H45B 109.5 . . ?
N43S C45S H45C 109.5 . . ?
N42S C41S H41S 121.0 . . ?
O40S C41S N42S 118.0(19) . . ?
O40S C41S H41S 121.0 . . ?
N2 C10 H10 117.6 . . ?
N2 C10 C9 124.9(15) . . ?
C9 C10 H10 117.6 . . ?
N8 C62 H62A 109.5 . . ?
N8 C62 H62B 109.5 . . ?
N8 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N9 C59 H59A 109.5 . . ?
N9 C59 H59B 109.5 . . ?
N9 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N7 C61 H61A 109.5 . . ?
N7 C61 H61B 109.5 . . ?
N7 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C3 C2 H2 122.0 . . ?
C1 C2 C3 116.0(16) . . ?
C1 C2 H2 122.0 . . ?
N4 C25 H25 118.7 . . ?
C26 C25 N4 122.5(16) . . ?
C26 C25 H25 118.7 . . ?
C8 C9 H9 121.4 . . ?
C10 C9 C8 117.1(17) . . ?
C10 C9 H9 121.4 . . ?
C27 C26 H26 119.2 . . ?
C25 C26 C27 121.5(17) . . ?
C25 C26 H26 119.2 . . ?
N7 C60 H60A 109.5 . . ?
N7 C60 H60B 109.5 . . ?
N7 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N43S C64 H64A 109.5 . . ?
N43S C64 H64B 109.5 . . ?
N43S C64 H64C 109.5 . . ?
O41S C42S H42S 115.4 . . ?
O41S C42S N43S 129(3) . . ?
N43S C42S H42S 115.4 . . ?
C45S N43S C64 118(3) . . ?
C42S N43S C45S 124(3) . . ?
C42S N43S C64 118(3) . . ?
O16S C17S H17S 117.2 . . ?
O16S C17S N18S 125.7 . . ?
N18S C17S H17S 117.2 . . ?
C17S N18S C19S 121.7 . . ?
C17S N18S C20S 120.5 . . ?
C19S N18S C20S 117.8 . . ?
N18S C19S H19A 109.5 . . ?
N18S C19S H19B 109.5 . . ?
N18S C19S H19C 109.5 . . ?
H19A C19S H19B 109.5 . . ?
H19A C19S H19C 109.5 . . ?
H19B C19S H19C 109.5 . . ?
N18S C20S H20A 109.5 . . ?
N18S C20S H20B 109.5 . . ?
N18S C20S H20C 109.5 . . ?
H20A C20S H20B 109.5 . . ?
H20A C20S H20C 109.5 . . ?
H20B C20S H20C 109.5 . . ?
O21S C22S H22S 117.2 . . ?
O21S C22S N23S 125.65(8) . . ?
N23S C22S H22S 117.2 . . ?
C22S N23S C25S 121.70(11) . . ?
C22S N23S C24S 120.5 . . ?
C25S N23S C24S 117.79(7) . . ?
N23S C25S H25A 109.5 . . ?
N23S C25S H25B 109.5 . . ?
N23S C25S H25C 109.5 . . ?
H25A C25S H25B 109.5 . . ?
H25A C25S H25C 109.5 . . ?
H25B C25S H25C 109.5 . . ?
N23S C24S H24A 109.5 . . ?
N23S C24S H24B 109.5 . . ?
N23S C24S H24C 109.5 . . ?
H24A C24S H24B 109.5 . . ?
H24A C24S H24C 109.5 . . ?
H24B C24S H24C 109.5 . . ?
O26S C27S H27S 117.2 . . ?
O26S C27S N28S 125.7 . . ?
N28S C27S H27S 117.2 . . ?
C27S N28S C30S 121.7 . . ?
C27S N28S C29S 120.5 . . ?
C30S N28S C29S 117.7 . . ?
N28S C30S H30A 109.5 . . ?
N28S C30S H30B 109.5 . . ?
N28S C30S H30C 109.5 . . ?
H30A C30S H30B 109.5 . . ?
H30A C30S H30C 109.5 . . ?
H30B C30S H30C 109.5 . . ?
N28S C29S H29A 109.5 . . ?
N28S C29S H29B 109.5 . . ?
N28S C29S H29C 109.5 . . ?
H29A C29S H29B 109.5 . . ?
H29A C29S H29C 109.5 . . ?
H29B C29S H29C 109.5 . . ?
O1S C2S H2S 117.2 . . ?
O1S C2S N3S 125.7 . . ?
N3S C2S H2S 117.2 . . ?
C2S N3S C5S 121.8 . . ?
C2S N3S C4S 120.5 . . ?
C5S N3S C4S 117.8 . . ?
N3S C5S H5SA 109.5 . . ?
N3S C5S H5SB 109.5 . . ?
N3S C5S H5SC 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
N3S C4S H4SA 109.5 . . ?
N3S C4S H4SB 109.5 . . ?
N3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
O31S C32S H32S 117.2 . . ?
O31S C32S N33S 125.7 . . ?
N33S C32S H32S 117.2 . . ?
C32S N33S C35S 121.8 . . ?
C32S N33S C34S 120.5 . . ?
C35S N33S C34S 117.8 . . ?
N33S C35S H35A 109.5 . . ?
N33S C35S H35B 109.5 . . ?
N33S C35S H35C 109.5 . . ?
H35A C35S H35B 109.5 . . ?
H35A C35S H35C 109.5 . . ?
H35B C35S H35C 109.5 . . ?
N33S C34S H34A 109.5 . . ?
N33S C34S H34B 109.5 . . ?
N33S C34S H34C 109.5 . . ?
H34A C34S H34B 109.5 . . ?
H34A C34S H34C 109.5 . . ?
H34B C34S H34C 109.5 . . ?
O45S C46S H46S 117.2 . . ?
O45S C46S N47S 125.7 . . ?
N47S C46S H46S 117.2 . . ?
C46S N47S C48S 121.7 . . ?
C46S N47S C49S 120.5 . . ?
C48S N47S C49S 117.8 . . ?
N47S C48S H48A 109.5 . . ?
N47S C48S H48B 109.5 . . ?
N47S C48S H48C 109.5 . . ?
H48A C48S H48B 109.5 . . ?
H48A C48S H48C 109.5 . . ?
H48B C48S H48C 109.5 . . ?
N47S C49S H49A 109.5 . . ?
N47S C49S H49B 109.5 . . ?
N47S C49S H49C 109.5 . . ?
H49A C49S H49B 109.5 . . ?
H49A C49S H49C 109.5 . . ?
H49B C49S H49C 109.5 . . ?
O36S C37S N38S 125.6 . . ?
C37S N38S C40S 121.7 . . ?
C37S N38S C39S 120.5 . . ?
C40S N38S C39S 117.8 . . ?
N38S C40S H40A 109.5 . . ?
N38S C40S H40B 109.5 . . ?
N38S C40S H40C 109.5 . . ?
H40A C40S H40B 109.5 . . ?
H40A C40S H40C 109.5 . . ?
H40B C40S H40C 109.5 . . ?
N38S C39S H39A 109.5 . . ?
N38S C39S H39B 109.5 . . ?
N38S C39S H39C 109.5 . . ?
H39A C39S H39B 109.5 . . ?
H39A C39S H39C 109.5 . . ?
H39B C39S H39C 109.5 . . ?
O6S C7S H7S 117.2 . . ?
O6S C7S N8S 125.6 . . ?
N8S C7S H7S 117.2 . . ?
C7S N8S C10S 121.7 . . ?
C7S N8S C9S 120.5 . . ?
C10S N8S C9S 117.8 . . ?
N8S C10S H10A 109.5 . . ?
N8S C10S H10B 109.5 . . ?
N8S C10S H10C 109.5 . . ?
H10A C10S H10B 109.5 . . ?
H10A C10S H10C 109.5 . . ?
H10B C10S H10C 109.5 . . ?
N8S C9S H9SA 109.5 . . ?
N8S C9S H9SB 109.5 . . ?
N8S C9S H9SC 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?
O11S C12S H12S 117.2 . . ?
O11S C12S N13S 125.7 . . ?
N13S C12S H12S 117.2 . . ?
C12S N13S C14S 121.7 . . ?
C12S N13S C15S 120.5 . . ?
C14S N13S C15S 117.8 . . ?
N13S C14S H14A 109.5 . . ?
N13S C14S H14B 109.5 . . ?
N13S C14S H14C 109.5 . . ?
H14A C14S H14B 109.5 . . ?
H14A C14S H14C 109.5 . . ?
H14B C14S H14C 109.5 . . ?
N13S C15S H15A 109.5 . . ?
N13S C15S H15B 109.5 . . ?
N13S C15S H15C 109.5 . . ?
H15A C15S H15B 109.5 . . ?
H15A C15S H15C 109.5 . . ?
H15B C15S H15C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo2 O17 C37 O18 11.0(14) 2_666 . . . ?
Mo2 O17 C37 C33 -169.8(7) 2_666 . . . ?
Mo2 O5 C11 O6 8.9(18) . . . . ?
Mo2 O5 C11 C12 -167.7(6) . . . . ?
Mo2 N2 C6 C7 173.0(11) . . . . ?
Mo2 N2 C10 C9 -173.5(17) . . . . ?
Mo4 O28 C56 O27 7.3(13) 2_666 . . . ?
Mo4 O28 C56 C52 -169.6(6) 2_666 . . . ?
Mo4 O15 C30 O16 11.7(17) . . . . ?
Mo4 O15 C30 C31 -169.9(6) . . . . ?
Mo4 N4 C29 C28 172.2(12) . . . . ?
Mo4 N4 C25 C26 -173(2) . . . . ?
Mo3 O9 C19 O10 -28.5(14) . . . . ?
Mo3 O9 C19 C16 153.0(6) . . . . ?
Mo3 O27 C56 O28 -8.1(13) 2_666 . . . ?
Mo3 O27 C56 C52 168.9(6) 2_666 . . . ?
Mo3 N3 C20 C21 -172.2(12) . . . . ?
Mo3 N3 C24 C23 172.5(13) . . . . ?
Mo1 O18 C37 O17 -11.0(14) 2_666 . . . ?
Mo1 O18 C37 C33 169.7(7) 2_666 . . . ?
Mo1 O29 C57 O30 -9.1(18) . . . . ?
Mo1 O29 C57 C54 175.7(6) . . . . ?
Mo1 N1 C5 C4 -176.8(12) . . . . ?
Mo1 N1 C1 C2 176.6(16) . . . . ?
Mo5 O7 C18 O8 -8.1(13) 2_666 . . . ?
Mo5 O7 C18 C14 172.3(6) 2_666 . . . ?
Mo5 O19 C38 O20 -7.2(19) . . . . ?
Mo5 O19 C38 C35 171.3(7) . . . . ?
Mo5 N5 C39 C40 -174.0(10) . . . . ?
Mo5 N5 C43 C42 174.7(10) . . . . ?
Mo6 O25 C49 O26 24.6(16) . . . . ?
Mo6 O25 C49 C50 -152.8(7) . . . . ?
Mo6 O8 C18 O7 7.2(13) 2_666 . . . ?
Mo6 O8 C18 C14 -173.1(6) 2_666 . . . ?
Mo6 N6 C48 C47 -177.6(10) . . . . ?
Mo6 N6 C44 C45 178.1(10) . . . . ?
O9 C19 C16 C15 0.2(14) . . . . ?
O9 C19 C16 C17 179.1(9) . . . . ?
O27 C56 C52 C51 1.0(14) . . . . ?
O27 C56 C52 C53 -175.8(9) . . . . ?
O28 C56 C52 C51 178.2(9) . . . . ?
O28 C56 C52 C53 1.4(14) . . . . ?
O10 C19 C16 C15 -178.4(9) . . . . ?
O10 C19 C16 C17 0.5(14) . . . . ?
N6 C48 C47 C46 -1(2) . . . . ?
N3 C20 C21 C22 1(2) . . . . ?
N3 C24 C23 C22 -2(3) . . . . ?
C33 C32 C31 C36 2.9(16) . . . . ?
C33 C32 C31 C30 -179.2(10) . . . . ?
N5 C39 C40 C41 -2(2) . . . . ?
N1 C1 C2 C3 -3(3) . . . . ?
C12 C13 C14 C18 -174.2(9) . . . . ?
C12 C13 C14 C15 4.4(14) . . . . ?
C12 C17 C16 C15 -2.8(15) . . . . ?
C12 C17 C16 C19 178.3(9) . . . . ?
C32 C33 C37 O18 0.2(15) . . . . ?
C32 C33 C37 O17 -179.0(10) . . . . ?
C32 C33 C34 C35 1.0(16) . . . . ?
C32 C31 C36 C35 -1.9(17) . . . . ?
C32 C31 C30 O15 10.0(15) . . . . ?
C32 C31 C30 O16 -171.4(11) . . . . ?
N4 C25 C26 C27 -1(4) . . . . ?
C55 C50 C51 C52 1.0(16) . . . . ?
C55 C50 C49 O25 172.2(9) . . . . ?
C55 C50 C49 O26 -5.3(15) . . . . ?
C55 C54 C53 C52 1.6(15) . . . . ?
C55 C54 C57 O29 169.6(10) . . . . ?
C55 C54 C57 O30 -6.0(16) . . . . ?
C13 C12 C17 C16 3.7(15) . . . . ?
C13 C12 C11 O5 7.3(15) . . . . ?
C13 C12 C11 O6 -169.5(11) . . . . ?
C13 C14 C18 O7 2.5(13) . . . . ?
C13 C14 C18 O8 -177.2(9) . . . . ?
C13 C14 C15 C16 -3.5(14) . . . . ?
C14 C15 C16 C19 -178.5(9) . . . . ?
C14 C15 C16 C17 2.7(15) . . . . ?
C50 C55 C54 C53 -1.1(15) . . . . ?
C50 C55 C54 C57 177.5(10) . . . . ?
C50 C51 C52 C56 -177.1(9) . . . . ?
C50 C51 C52 C53 -0.4(15) . . . . ?
C56 C52 C53 C54 175.9(9) . . . . ?
C54 C55 C50 C51 -0.2(16) . . . . ?
C54 C55 C50 C49 -176.8(10) . . . . ?
C18 C14 C15 C16 175.2(9) . . . . ?
C38 C35 C36 C31 -177.7(10) . . . . ?
C38 C35 C34 C33 178.0(11) . . . . ?
C15 C14 C18 O7 -176.1(8) . . . . ?
C15 C14 C18 O8 4.2(14) . . . . ?
C51 C50 C49 O25 -4.3(15) . . . . ?
C51 C50 C49 O26 178.1(11) . . . . ?
C51 C52 C53 C54 -0.9(15) . . . . ?
N2 C6 C7 C8 0(2) . . . . ?
N2 C10 C9 C8 1(3) . . . . ?
C37 C33 C32 C31 -178.7(10) . . . . ?
C37 C33 C34 C35 177.3(10) . . . . ?
C49 C50 C51 C52 177.4(10) . . . . ?
C36 C31 C30 O15 -172.1(10) . . . . ?
C36 C31 C30 O16 6.5(16) . . . . ?
C36 C35 C38 O19 170.5(10) . . . . ?
C36 C35 C38 O20 -10.9(18) . . . . ?
C36 C35 C34 C33 -0.1(17) . . . . ?
C17 C12 C13 C14 -4.5(15) . . . . ?
C17 C12 C11 O5 -172.6(10) . . . . ?
C17 C12 C11 O6 10.6(17) . . . . ?
C34 C33 C32 C31 -2.5(16) . . . . ?
C34 C33 C37 O18 -175.9(10) . . . . ?
C34 C33 C37 O17 4.9(16) . . . . ?
C34 C35 C38 O19 -7.5(16) . . . . ?
C34 C35 C38 O20 171.1(12) . . . . ?
C34 C35 C36 C31 0.5(17) . . . . ?
C30 C31 C36 C35 -179.8(10) . . . . ?
C11 C12 C13 C14 175.7(9) . . . . ?
C11 C12 C17 C16 -176.5(10) . . . . ?
C53 C54 C57 O29 -11.8(15) . . . . ?
C53 C54 C57 O30 172.6(10) . . . . ?
C45 C46 C47 C48 0(2) . . . . ?
C46 C45 C44 N6 0(2) . . . . ?
C57 C54 C53 C52 -177.0(9) . . . . ?
C39 N5 C43 C42 -1.0(19) . . . . ?
C39 C40 C41 C42 3(2) . . . . ?
C48 N6 C44 C45 -0.3(19) . . . . ?
C20 N3 C24 C23 -2(2) . . . . ?
C6 N2 C10 C9 5(3) . . . . ?
C6 C7 C8 C9 6(3) . . . . ?
C24 N3 C20 C21 2(2) . . . . ?
C24 C23 C22 C21 5(3) . . . . ?
C44 N6 C48 C47 0.8(19) . . . . ?
C44 C45 C46 C47 0(2) . . . . ?
C23 C22 C21 C20 -4(2) . . . . ?
C4 C3 C2 C1 6(3) . . . . ?
C27 C28 C29 N4 3(3) . . . . ?
C7 C8 C9 C10 -7(3) . . . . ?
C5 N1 C1 C2 -1(3) . . . . ?
C5 C4 C3 C2 -7(3) . . . . ?
C43 N5 C39 C40 1.6(18) . . . . ?
C43 C42 C41 C40 -2(2) . . . . ?
C28 C27 C26 C25 -2(4) . . . . ?
C44S N42S C41S O40S 178.9(19) . . . . ?
C3 C4 C5 N1 4(3) . . . . ?
C1 N1 C5 C4 0(2) . . . . ?
C41 C42 C43 N5 1(2) . . . . ?
C43S N42S C41S O40S 0(3) . . . . ?
C29 N4 C25 C26 5(3) . . . . ?
C10 N2 C6 C7 -5(2) . . . . ?
O41S C42S N43S C45S 170(4) . . . . ?
O41S C42S N43S C64 -3(5) . . . . ?
C25 N4 C29 C28 -6(2) . . . . ?
C26 C27 C28 C29 1(3) . . . . ?
O16S C17S N18S C19S -180.0 . . . . ?
O16S C17S N18S C20S 0.1 . . . . ?
O21S C22S N23S C25S -180.0 . . . . ?
O21S C22S N23S C24S 0.0 . . . . ?
O26S C27S N28S C30S -180.0 . . . . ?
O26S C27S N28S C29S 0.0 . . . . ?
O1S C2S N3S C5S 180.0 . . . . ?
O1S C2S N3S C4S 0.0 . . . . ?
O31S C32S N33S C35S 180.0 . . . . ?
O31S C32S N33S C34S 0.0 . . . . ?
O45S C46S N47S C48S -180.0 . . . . ?
O45S C46S N47S C49S 0.0 . . . . ?
O36S C37S N38S C40S 180.0 . . . . ?
O36S C37S N38S C39S -0.1 . . . . ?
O6S C7S N8S C10S 180.0 . . . . ?
O6S C7S N8S C9S 0.0 . . . . ?
O11S C12S N13S C14S 180.0 . . . . ?
O11S C12S N13S C15S 0.00(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 77 electrons were 
found in a volume of 353Å³ in 4 voids per unit cell. 
This is consistent with the presence of 
1.5[C3H7NO] per Formula Unit 
which account for 60 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.042 0.359 0.891 9.1 1.8 ?
2 -0.042 0.641 0.109 9.1 1.8 ?
3 0.109 0.678 0.550 28.3 5.4 ?
4 0.500 0.500 0.500 247.3 59.0 '1.5 DMF'
5 0.241 0.959 0.120 16.5 1.9 ?
6 0.759 0.041 0.880 16.5 1.9 ?
7 0.891 0.322 0.450 28.3 5.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.803
_oxdiff_exptl_absorpt_empirical_full_min 0.570
