# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_a_a
_database_code_depnum_ccdc_archive 'CCDC 2090079'
loop_
_audit_author_name
_audit_author_address
'Zeng Huimin'
;zhejiangnormaluniversity
China
;
_audit_update_record             
;
2021-06-15 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;
_audit_creation_date             2021-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo4 O13, C28 H31 N2 O3, C16 H36 N'
_chemical_formula_sum            'C44 H66 Mo4 N3 O16'
_chemical_formula_weight         1276.75
_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                   13.482(3)
_cell_length_b                   14.246(3)
_cell_length_c                   15.621(3)
_cell_angle_alpha                89.391(7)
_cell_angle_beta                 78.834(7)
_cell_angle_gamma                66.114(8)
_cell_volume                     2683.6(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.74
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7020
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1110 before and 0.0480 after correction.
The Ratio of minimum to maximum transmission is 0.9415.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1294
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37929
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.242
_diffrn_reflns_theta_min         2.351
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11878
_reflns_number_total             15437
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.092
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         15437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0495
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          4.836
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0704P)²+5.7757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1570
_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) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C36(H36A,H36B), C38(H38A,H38B), C33(H33A,H33B), C40(H40A,
 H40B), C32(H32A,H32B), C25(H25A,H25B), C26(H26A,H26B), C29(H29A,H29B),
 C42(H42A,H42B), C21(H21A,H21B), C27(H27A,H27B), C30(H30A,H30B), C35(H35A,H35B)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N2(H2), C13(H13), C5(H5), C10(H10), C2(H2A), C19(H19), C16(H16),
 C15(H15), C14(H14), C31(H31)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C39(H39A,H39B,H39C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C), C41(H41A,H41B,H41C), C22(H22A,H22B,H22C), C28(H28A,
 H28B,H28C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo01 Mo 0.92608(3) 0.54110(3) -0.08973(2) 0.02625(9) Uani 1 1 d . . . . .
Mo02 Mo 0.80207(3) 0.42457(3) 0.09797(2) 0.02955(9) Uani 1 1 d . . . . .
Mo03 Mo 1.02452(3) 0.25767(3) -0.04252(2) 0.03137(10) Uani 1 1 d . . . . .
Mo04 Mo 0.77519(3) 0.66914(3) 0.13830(3) 0.03408(10) Uani 1 1 d . . . . .
O005 O 0.9368(3) 0.3024(2) 0.0745(2) 0.0322(6) Uani 1 1 d . . . . .
O006 O 0.9038(3) 0.4339(2) -0.04058(19) 0.0308(6) Uani 1 1 d . . . . .
O007 O 1.0705(3) 0.5040(2) -0.1321(2) 0.0352(7) Uani 1 1 d . . . . .
O008 O 0.8795(3) 0.6463(2) -0.0096(2) 0.0340(7) Uani 1 1 d . . . . .
O009 O 0.8954(3) 0.7059(2) 0.1420(2) 0.0350(7) Uani 1 1 d . . . . .
O00A O 0.8555(3) 0.5780(3) -0.1729(2) 0.0442(8) Uani 1 1 d . . . . .
O00B O 0.9157(3) 0.1036(2) 0.5915(2) 0.0356(7) Uani 1 1 d . . . . .
O00C O 0.7366(3) 0.5697(2) 0.0893(2) 0.0336(6) Uani 1 1 d . . . . .
O00D O 0.9426(3) 0.2197(3) -0.0911(2) 0.0443(8) Uani 1 1 d . . . . .
O00E O 0.7308(3) 0.6653(3) 0.2471(2) 0.0526(10) Uani 1 1 d . . . . .
O00F O 0.7629(3) 0.4149(3) 0.2074(2) 0.0461(8) Uani 1 1 d . . . . .
O00G O 0.6763(3) 0.7785(3) 0.1121(3) 0.0480(9) Uani 1 1 d . . . . .
O00H O 0.7167(3) 0.3906(3) 0.0511(2) 0.0457(8) Uani 1 1 d . . . . .
O00I O 1.1226(3) 0.1461(3) -0.0192(3) 0.0509(9) Uani 1 1 d . . . . .
O00J O 0.4951(3) -0.0222(3) 0.6673(3) 0.0550(10) Uani 1 1 d . . . . .
O00K O 0.5952(3) 0.0710(3) 0.6510(3) 0.0577(11) Uani 1 1 d . . . . .
N3 N 1.0325(3) -0.1154(3) 0.8138(3) 0.0384(9) Uani 1 1 d . . . . .
H3 H 1.0362 -0.1701 0.8394 0.046 Uiso 1 1 calc R . . . .
N2 N 0.8095(4) 0.3433(3) 0.3816(3) 0.0477(11) Uani 1 1 d . . . . .
H2 H 0.7761 0.3645 0.3389 0.057 Uiso 1 1 calc R . . . .
C12 C 0.9776(4) -0.0897(3) 0.7489(3) 0.0326(9) Uani 1 1 d . . . . .
C11 C 0.9219(4) -0.1506(4) 0.7256(3) 0.0368(10) Uani 1 1 d . . . . .
N1 N 0.3841(3) 0.7374(3) 0.1480(3) 0.0421(9) Uani 1 1 d . . . . .
C13 C 0.9719(4) -0.0037(4) 0.7012(3) 0.0335(9) Uani 1 1 d . . . . .
H13 H 1.0070 0.0367 0.7148 0.040 Uiso 1 1 calc R . . . .
C17 C 0.7489(4) -0.0703(3) 0.5092(3) 0.0323(9) Uani 1 1 d . . . . .
C18 C 0.6471(4) -0.0707(4) 0.5492(3) 0.0349(9) Uani 1 1 d . . . . .
C9 C 0.9147(4) 0.0204(3) 0.6349(3) 0.0303(8) Uani 1 1 d . . . . .
C8 C 0.8581(4) -0.0368(3) 0.6108(3) 0.0309(9) Uani 1 1 d . . . . .
C24 C 0.9260(5) -0.2431(4) 0.7757(4) 0.0455(11) Uiso 1 1 d . . . . .
H24A H 1.0014 -0.2931 0.7674 0.068 Uiso 1 1 calc GR . . . .
H24B H 0.8821 -0.2729 0.7546 0.068 Uiso 1 1 calc GR . . . .
H24C H 0.8971 -0.2219 0.8368 0.068 Uiso 1 1 calc GR . . . .
C6 C 0.8055(4) 0.2600(4) 0.4193(3) 0.0382(10) Uani 1 1 d . . . . .
C4 C 0.8571(4) 0.1355(3) 0.5257(3) 0.0322(9) Uani 1 1 d . . . . .
C5 C 0.8620(4) 0.2210(4) 0.4875(3) 0.0380(10) Uani 1 1 d . . . . .
H5 H 0.9025 0.2531 0.5065 0.046 Uiso 1 1 calc R . . . .
C10 C 0.8651(4) -0.1231(4) 0.6597(3) 0.0355(10) Uani 1 1 d . . . . .
H10 H 0.8290 -0.1627 0.6461 0.043 Uiso 1 1 calc R . . . .
C7 C 0.8002(4) -0.0052(3) 0.5422(3) 0.0308(8) Uani 1 1 d . . . . .
C20 C 0.5781(4) 0.0011(4) 0.6270(3) 0.0381(10) Uani 1 1 d . . . . .
C2 C 0.7405(4) 0.1239(4) 0.4318(3) 0.0362(9) Uani 1 1 d . . . . .
H2A H 0.7001 0.0913 0.4134 0.043 Uiso 1 1 calc R . . . .
C3 C 0.7990(4) 0.0819(3) 0.4999(3) 0.0315(9) Uani 1 1 d . . . . .
C19 C 0.6102(4) -0.1371(4) 0.5135(4) 0.0454(12) Uani 1 1 d . . . . .
H19 H 0.5423 -0.1375 0.5397 0.055 Uiso 1 1 calc R . . . .
C37 C 0.2154(5) 0.7076(5) 0.2293(4) 0.0484(13) Uani 1 1 d . . . . .
H37A H 0.1583 0.7732 0.2203 0.058 Uiso 1 1 calc R . . . .
H37B H 0.2381 0.7151 0.2831 0.058 Uiso 1 1 calc R . . . .
C1 C 0.7411(4) 0.2093(4) 0.3926(3) 0.0385(10) Uani 1 1 d . . . . .
C36 C 0.3135(4) 0.6762(4) 0.1532(4) 0.0474(12) Uani 1 1 d . . . . .
H36A H 0.2863 0.6820 0.0994 0.057 Uiso 1 1 calc R . . . .
H36B H 0.3607 0.6042 0.1561 0.057 Uiso 1 1 calc R . . . .
C38 C 0.1702(5) 0.6251(5) 0.2357(4) 0.0528(13) Uani 1 1 d . . . . .
H38A H 0.1613 0.6092 0.1782 0.063 Uiso 1 1 calc R . . . .
H38B H 0.2241 0.5629 0.2535 0.063 Uiso 1 1 calc R . . . .
C16 C 0.8116(4) -0.1364(4) 0.4349(3) 0.0438(11) Uani 1 1 d . . . . .
H16 H 0.8800 -0.1372 0.4085 0.053 Uiso 1 1 calc R . . . .
C33 C 0.4869(4) 0.6869(5) 0.0752(4) 0.0491(13) Uani 1 1 d . . . . .
H33A H 0.5212 0.6140 0.0832 0.059 Uiso 1 1 calc R . . . .
H33B H 0.5396 0.7157 0.0810 0.059 Uiso 1 1 calc R . . . .
C15 C 0.7728(5) -0.2011(5) 0.3998(4) 0.0524(14) Uani 1 1 d . . . . .
H15 H 0.8144 -0.2436 0.3494 0.063 Uiso 1 1 calc R . . . .
C40 C 1.0870(5) -0.0549(4) 0.8438(4) 0.0446(12) Uani 1 1 d . . . . .
H40A H 1.0317 0.0138 0.8647 0.053 Uiso 1 1 calc R . . . .
H40B H 1.1398 -0.0485 0.7948 0.053 Uiso 1 1 calc R . . . .
C14 C 0.6731(5) -0.2021(5) 0.4397(4) 0.0528(14) Uani 1 1 d . . . . .
H14 H 0.6480 -0.2465 0.4171 0.063 Uiso 1 1 calc R . . . .
C23 C 0.6750(5) 0.2547(5) 0.3236(4) 0.0534(13) Uiso 1 1 d . . . . .
H23A H 0.6231 0.3241 0.3430 0.080 Uiso 1 1 calc GR . . . .
H23B H 0.6355 0.2143 0.3137 0.080 Uiso 1 1 calc GR . . . .
H23C H 0.7241 0.2548 0.2702 0.080 Uiso 1 1 calc GR . . . .
C32 C 0.4646(5) 0.7001(6) -0.0180(4) 0.0601(16) Uani 1 1 d . . . . .
H32A H 0.4054 0.6795 -0.0225 0.072 Uiso 1 1 calc R . . . .
H32B H 0.4407 0.7720 -0.0300 0.072 Uiso 1 1 calc R . . . .
C25 C 0.3161(5) 0.8468(5) 0.1312(4) 0.0519(13) Uani 1 1 d . . . . .
H25A H 0.2504 0.8744 0.1776 0.062 Uiso 1 1 calc R . . . .
H25B H 0.2916 0.8459 0.0769 0.062 Uiso 1 1 calc R . . . .
C26 C 0.3730(5) 0.9192(5) 0.1251(5) 0.0592(15) Uani 1 1 d . . . . .
H26A H 0.3788 0.9363 0.1833 0.071 Uiso 1 1 calc R . . . .
H26B H 0.4475 0.8847 0.0904 0.071 Uiso 1 1 calc R . . . .
C29 C 0.4213(5) 0.7392(5) 0.2334(4) 0.0512(14) Uani 1 1 d . . . . .
H29A H 0.4739 0.7706 0.2248 0.061 Uiso 1 1 calc R . . . .
H29B H 0.3575 0.7829 0.2770 0.061 Uiso 1 1 calc R . . . .
C42 C 0.8682(7) 0.3998(5) 0.4098(4) 0.0639(17) Uani 1 1 d . . . . .
H42A H 0.9466 0.3551 0.4000 0.077 Uiso 1 1 calc R . . . .
H42B H 0.8418 0.4185 0.4722 0.077 Uiso 1 1 calc R . . . .
C39 C 0.0614(6) 0.6555(6) 0.2989(5) 0.075(2) Uani 1 1 d . . . . .
H39A H 0.0091 0.7198 0.2844 0.112 Uiso 1 1 calc GR . . . .
H39B H 0.0715 0.6629 0.3572 0.112 Uiso 1 1 calc GR . . . .
H39C H 0.0340 0.6034 0.2955 0.112 Uiso 1 1 calc GR . . . .
C43 C 0.8533(7) 0.4963(7) 0.3627(6) 0.084(2) Uiso 1 1 d . . . . .
H43A H 0.8820 0.4782 0.3011 0.127 Uiso 1 1 calc GR . . . .
H43B H 0.8927 0.5307 0.3846 0.127 Uiso 1 1 calc GR . . . .
H43C H 0.7759 0.5412 0.3725 0.127 Uiso 1 1 calc GR . . . .
C21 C 0.4214(5) 0.0462(5) 0.7438(4) 0.0565(15) Uani 1 1 d . . . . .
H21A H 0.3899 0.1167 0.7277 0.068 Uiso 1 1 calc R . . . .
H21B H 0.4624 0.0435 0.7890 0.068 Uiso 1 1 calc R . . . .
C44 C 0.5188(15) 0.5707(13) 0.4140(11) 0.188(7) Uani 1 1 d . . . . .
H44A H 0.5782 0.5194 0.3731 0.282 Uiso 1 1 calc GR . . . .
H44B H 0.4618 0.5468 0.4342 0.282 Uiso 1 1 calc GR . . . .
H44C H 0.5465 0.5833 0.4629 0.282 Uiso 1 1 calc GR . . . .
C27 C 0.3132(6) 1.0153(6) 0.0854(6) 0.075(2) Uani 1 1 d . . . . .
H27A H 0.2358 1.0436 0.1148 0.091 Uiso 1 1 calc R . . . .
H27B H 0.3167 0.9983 0.0246 0.091 Uiso 1 1 calc R . . . .
C41 C 1.1462(5) -0.1027(5) 0.9156(4) 0.0573(14) Uiso 1 1 d . . . . .
H41A H 1.2001 -0.1712 0.8956 0.086 Uiso 1 1 calc GR . . . .
H41B H 1.0936 -0.1056 0.9656 0.086 Uiso 1 1 calc GR . . . .
H41C H 1.1827 -0.0621 0.9316 0.086 Uiso 1 1 calc GR . . . .
C30 C 0.4737(6) 0.6366(6) 0.2692(5) 0.072(2) Uani 1 1 d . . . . .
H30A H 0.5487 0.5983 0.2364 0.086 Uiso 1 1 calc R . . . .
H30B H 0.4310 0.5963 0.2666 0.086 Uiso 1 1 calc R . . . .
C22 C 0.3312(7) 0.0111(7) 0.7766(6) 0.092(3) Uani 1 1 d . . . . .
H22A H 0.2893 0.0167 0.7321 0.138 Uiso 1 1 calc GR . . . .
H22B H 0.2831 0.0534 0.8280 0.138 Uiso 1 1 calc GR . . . .
H22C H 0.3633 -0.0593 0.7906 0.138 Uiso 1 1 calc GR . . . .
C28 C 0.3567(8) 1.0976(7) 0.0891(6) 0.092(3) Uani 1 1 d . . . . .
H28A H 0.3192 1.1534 0.0560 0.137 Uiso 1 1 calc GR . . . .
H28B H 0.4349 1.0689 0.0648 0.137 Uiso 1 1 calc GR . . . .
H28C H 0.3436 1.1226 0.1489 0.137 Uiso 1 1 calc GR . . . .
C35 C 0.5653(7) 0.6373(7) -0.0836(5) 0.091(3) Uani 1 1 d . . . . .
H35A H 0.6237 0.6594 -0.0797 0.110 Uiso 1 1 calc R . . . .
H35B H 0.5904 0.5658 -0.0701 0.110 Uiso 1 1 calc R . . . .
C31 C 0.4740(12) 0.6638(9) 0.3722(10) 0.137(5) Uani 1 1 d . . . . .
H31 H 0.4488 0.7298 0.3987 0.164 Uiso 1 1 calc R . . . .
C34 C 0.5468(10) 0.6451(9) -0.1739(6) 0.135(5) Uani 1 1 d . . . . .
H34A H 0.6136 0.6011 -0.2134 0.203 Uiso 1 1 calc GR . . . .
H34B H 0.5263 0.7151 -0.1890 0.203 Uiso 1 1 calc GR . . . .
H34C H 0.4883 0.6244 -0.1780 0.203 Uiso 1 1 calc GR . . . .
H44D H 0.532(3) 0.607(3) 0.344(2) -0.001(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo01 O006 1.808(3) . ?
Mo01 O007 1.784(3) . ?
Mo01 O008 1.783(3) . ?
Mo01 O00A 1.711(3) . ?
Mo02 O005 1.912(3) . ?
Mo02 O006 2.361(3) . ?
Mo02 O007 2.461(3) 2_765 ?
Mo02 O00C 1.906(3) . ?
Mo02 O00F 1.710(3) . ?
Mo02 O00H 1.696(3) . ?
Mo03 O005 1.929(3) . ?
Mo03 O006 2.371(3) . ?
Mo03 O008 2.464(3) 2_765 ?
Mo03 O009 1.908(3) 2_765 ?
Mo03 O00D 1.704(3) . ?
Mo03 O00I 1.697(4) . ?
Mo04 O007 2.488(3) 2_765 ?
Mo04 O008 2.410(3) . ?
Mo04 O009 1.905(3) . ?
Mo04 O00C 1.907(3) . ?
Mo04 O00E 1.696(4) . ?
Mo04 O00G 1.699(4) . ?
O007 Mo02 2.461(3) 2_765 ?
O007 Mo04 2.488(3) 2_765 ?
O008 Mo03 2.464(3) 2_765 ?
O009 Mo03 1.908(3) 2_765 ?
O00B C9 1.364(5) . ?
O00B C4 1.379(5) . ?
O00J C20 1.335(6) . ?
O00J C21 1.465(6) . ?
O00K C20 1.188(6) . ?
N3 H3 0.8600 . ?
N3 C12 1.332(6) . ?
N3 C40 1.469(6) . ?
N2 H2 0.8600 . ?
N2 C6 1.336(6) . ?
N2 C42 1.459(7) . ?
C12 C11 1.446(6) . ?
C12 C13 1.409(6) . ?
C11 C24 1.512(7) . ?
C11 C10 1.361(6) . ?
N1 C36 1.522(6) . ?
N1 C33 1.527(7) . ?
N1 C25 1.505(7) . ?
N1 C29 1.516(6) . ?
C13 H13 0.9300 . ?
C13 C9 1.368(6) . ?
C17 C18 1.396(6) . ?
C17 C7 1.507(6) . ?
C17 C16 1.396(7) . ?
C18 C20 1.485(7) . ?
C18 C19 1.398(6) . ?
C9 C8 1.416(6) . ?
C8 C10 1.421(6) . ?
C8 C7 1.410(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C6 C5 1.407(7) . ?
C6 C1 1.450(7) . ?
C4 C5 1.371(6) . ?
C4 C3 1.404(6) . ?
C5 H5 0.9300 . ?
C10 H10 0.9300 . ?
C7 C3 1.395(6) . ?
C2 H2A 0.9300 . ?
C2 C3 1.430(6) . ?
C2 C1 1.358(6) . ?
C19 H19 0.9300 . ?
C19 C14 1.384(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C36 1.512(7) . ?
C37 C38 1.522(7) . ?
C1 C23 1.504(7) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.499(9) . ?
C16 H16 0.9300 . ?
C16 C15 1.391(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C32 1.538(8) . ?
C15 H15 0.9300 . ?
C15 C14 1.374(8) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.500(8) . ?
C14 H14 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C35 1.481(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.507(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.480(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.499(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.510(10) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.496(9) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44 C31 1.427(16) . ?
C44 H44D 1.22(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.514(11) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.661(15) . ?
C30 H44D 1.49(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C34 1.474(12) . ?
C31 H31 0.9300 . ?
C31 H44D 0.91(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O007 Mo01 O006 109.74(14) . . ?
O008 Mo01 O006 110.11(14) . . ?
O008 Mo01 O007 108.16(14) . . ?
O00A Mo01 O006 109.43(14) . . ?
O00A Mo01 O007 109.47(17) . . ?
O00A Mo01 O008 109.90(17) . . ?
O005 Mo02 O006 72.38(11) . . ?
O005 Mo02 O007 80.94(12) . 2_765 ?
O006 Mo02 O007 76.11(10) . 2_765 ?
O00C Mo02 O005 145.35(13) . . ?
O00C Mo02 O006 80.49(12) . . ?
O00C Mo02 O007 71.79(12) . 2_765 ?
O00F Mo02 O005 98.24(16) . . ?
O00F Mo02 O006 163.24(15) . . ?
O00F Mo02 O007 88.87(14) . 2_765 ?
O00F Mo02 O00C 102.10(16) . . ?
O00H Mo02 O005 102.17(16) . . ?
O00H Mo02 O006 91.31(15) . . ?
O00H Mo02 O007 165.59(15) . 2_765 ?
O00H Mo02 O00C 99.54(16) . . ?
O00H Mo02 O00F 104.43(18) . . ?
O005 Mo03 O006 71.87(11) . . ?
O005 Mo03 O008 80.18(11) . 2_765 ?
O006 Mo03 O008 74.72(10) . 2_765 ?
O009 Mo03 O005 145.14(13) 2_765 . ?
O009 Mo03 O006 80.98(12) 2_765 . ?
O009 Mo03 O008 71.72(12) 2_765 2_765 ?
O00D Mo03 O005 102.00(15) . . ?
O00D Mo03 O006 91.94(15) . . ?
O00D Mo03 O008 165.22(14) . 2_765 ?
O00D Mo03 O009 100.33(15) . 2_765 ?
O00I Mo03 O005 97.93(16) . . ?
O00I Mo03 O006 162.43(15) . . ?
O00I Mo03 O008 89.67(15) . 2_765 ?
O00I Mo03 O009 102.04(17) . 2_765 ?
O00I Mo03 O00D 104.37(18) . . ?
O008 Mo04 O007 76.72(11) . 2_765 ?
O009 Mo04 O007 79.19(12) . 2_765 ?
O009 Mo04 O008 73.06(12) . . ?
O009 Mo04 O00C 143.49(14) . . ?
O00C Mo04 O007 71.12(12) . 2_765 ?
O00C Mo04 O008 79.71(12) . . ?
O00E Mo04 O007 90.97(17) . 2_765 ?
O00E Mo04 O008 166.46(17) . . ?
O00E Mo04 O009 99.38(16) . . ?
O00E Mo04 O00C 101.84(16) . . ?
O00E Mo04 O00G 103.9(2) . . ?
O00G Mo04 O007 163.94(15) . 2_765 ?
O00G Mo04 O008 88.97(16) . . ?
O00G Mo04 O009 103.84(16) . . ?
O00G Mo04 O00C 99.45(15) . . ?
Mo02 O005 Mo03 121.64(15) . . ?
Mo01 O006 Mo02 130.52(16) . . ?
Mo01 O006 Mo03 131.57(16) . . ?
Mo02 O006 Mo03 90.27(10) . . ?
Mo01 O007 Mo02 130.63(16) . 2_765 ?
Mo01 O007 Mo04 128.18(15) . 2_765 ?
Mo02 O007 Mo04 87.00(11) 2_765 2_765 ?
Mo01 O008 Mo03 132.01(16) . 2_765 ?
Mo01 O008 Mo04 129.67(15) . . ?
Mo04 O008 Mo03 87.20(10) . 2_765 ?
Mo04 O009 Mo03 123.71(16) . 2_765 ?
C9 O00B C4 119.7(3) . . ?
Mo02 O00C Mo04 126.58(16) . . ?
C20 O00J C21 116.0(4) . . ?
C12 N3 H3 118.4 . . ?
C12 N3 C40 123.2(4) . . ?
C40 N3 H3 118.4 . . ?
C6 N2 H2 118.7 . . ?
C6 N2 C42 122.6(5) . . ?
C42 N2 H2 118.7 . . ?
N3 C12 C11 120.0(4) . . ?
N3 C12 C13 121.8(4) . . ?
C13 C12 C11 118.2(4) . . ?
C12 C11 C24 119.6(4) . . ?
C10 C11 C12 119.6(4) . . ?
C10 C11 C24 120.8(4) . . ?
C36 N1 C33 109.0(4) . . ?
C25 N1 C36 109.0(4) . . ?
C25 N1 C33 111.3(4) . . ?
C25 N1 C29 108.0(4) . . ?
C29 N1 C36 111.1(4) . . ?
C29 N1 C33 108.5(4) . . ?
C12 C13 H13 119.9 . . ?
C9 C13 C12 120.2(4) . . ?
C9 C13 H13 119.9 . . ?
C18 C17 C7 124.6(4) . . ?
C16 C17 C18 119.3(4) . . ?
C16 C17 C7 116.1(4) . . ?
C17 C18 C20 120.0(4) . . ?
C17 C18 C19 119.1(4) . . ?
C19 C18 C20 120.9(4) . . ?
O00B C9 C13 115.8(4) . . ?
O00B C9 C8 120.9(4) . . ?
C13 C9 C8 123.3(4) . . ?
C9 C8 C10 115.6(4) . . ?
C7 C8 C9 119.2(4) . . ?
C7 C8 C10 125.2(4) . . ?
C11 C24 H24A 109.5 . . ?
C11 C24 H24B 109.5 . . ?
C11 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C6 C5 120.4(4) . . ?
N2 C6 C1 120.9(4) . . ?
C5 C6 C1 118.7(4) . . ?
O00B C4 C3 121.4(4) . . ?
C5 C4 O00B 115.0(4) . . ?
C5 C4 C3 123.6(4) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.7(4) . . ?
C4 C5 H5 120.1 . . ?
C11 C10 C8 123.2(4) . . ?
C11 C10 H10 118.4 . . ?
C8 C10 H10 118.4 . . ?
C8 C7 C17 120.3(4) . . ?
C3 C7 C17 120.0(4) . . ?
C3 C7 C8 119.5(4) . . ?
O00J C20 C18 112.4(4) . . ?
O00K C20 O00J 123.7(5) . . ?
O00K C20 C18 123.9(4) . . ?
C3 C2 H2A 118.4 . . ?
C1 C2 H2A 118.4 . . ?
C1 C2 C3 123.1(4) . . ?
C4 C3 C2 115.7(4) . . ?
C7 C3 C4 119.3(4) . . ?
C7 C3 C2 125.0(4) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 C18 120.9(5) . . ?
C14 C19 H19 119.5 . . ?
H37A C37 H37B 108.3 . . ?
C36 C37 H37A 110.0 . . ?
C36 C37 H37B 110.0 . . ?
C36 C37 C38 108.7(4) . . ?
C38 C37 H37A 110.0 . . ?
C38 C37 H37B 110.0 . . ?
C6 C1 C23 118.7(4) . . ?
C2 C1 C6 119.1(4) . . ?
C2 C1 C23 122.2(5) . . ?
N1 C36 H36A 108.3 . . ?
N1 C36 H36B 108.3 . . ?
C37 C36 N1 116.0(4) . . ?
C37 C36 H36A 108.3 . . ?
C37 C36 H36B 108.3 . . ?
H36A C36 H36B 107.4 . . ?
C37 C38 H38A 108.8 . . ?
C37 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C39 C38 C37 113.7(5) . . ?
C39 C38 H38A 108.8 . . ?
C39 C38 H38B 108.8 . . ?
C17 C16 H16 119.6 . . ?
C15 C16 C17 120.8(5) . . ?
C15 C16 H16 119.6 . . ?
N1 C33 H33A 108.6 . . ?
N1 C33 H33B 108.6 . . ?
N1 C33 C32 114.7(4) . . ?
H33A C33 H33B 107.6 . . ?
C32 C33 H33A 108.6 . . ?
C32 C33 H33B 108.6 . . ?
C16 C15 H15 120.1 . . ?
C14 C15 C16 119.9(5) . . ?
C14 C15 H15 120.1 . . ?
N3 C40 H40A 109.1 . . ?
N3 C40 H40B 109.1 . . ?
N3 C40 C41 112.4(4) . . ?
H40A C40 H40B 107.9 . . ?
C41 C40 H40A 109.1 . . ?
C41 C40 H40B 109.1 . . ?
C19 C14 H14 120.0 . . ?
C15 C14 C19 120.0(5) . . ?
C15 C14 H14 120.0 . . ?
C1 C23 H23A 109.5 . . ?
C1 C23 H23B 109.5 . . ?
C1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C35 C32 C33 111.0(6) . . ?
C35 C32 H32A 109.4 . . ?
C35 C32 H32B 109.4 . . ?
N1 C25 H25A 108.2 . . ?
N1 C25 H25B 108.2 . . ?
N1 C25 C26 116.2(5) . . ?
H25A C25 H25B 107.4 . . ?
C26 C25 H25A 108.2 . . ?
C26 C25 H25B 108.2 . . ?
C25 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 C25 112.6(5) . . ?
C27 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
N1 C29 H29A 108.3 . . ?
N1 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C30 C29 N1 115.8(5) . . ?
C30 C29 H29A 108.3 . . ?
C30 C29 H29B 108.3 . . ?
N2 C42 H42A 108.9 . . ?
N2 C42 H42B 108.9 . . ?
N2 C42 C43 113.2(6) . . ?
H42A C42 H42B 107.7 . . ?
C43 C42 H42A 108.9 . . ?
C43 C42 H42B 108.9 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O00J C21 H21A 110.1 . . ?
O00J C21 H21B 110.1 . . ?
O00J C21 C22 107.9(5) . . ?
H21A C21 H21B 108.4 . . ?
C22 C21 H21A 110.1 . . ?
C22 C21 H21B 110.1 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44A C44 H44D 70.5 . . ?
H44B C44 H44C 109.5 . . ?
H44B C44 H44D 124.6 . . ?
H44C C44 H44D 122.9 . . ?
C31 C44 H44A 109.5 . . ?
C31 C44 H44B 109.5 . . ?
C31 C44 H44C 109.5 . . ?
C31 C44 H44D 39.0(17) . . ?
C26 C27 H27A 108.5 . . ?
C26 C27 H27B 108.5 . . ?
C26 C27 C28 115.1(7) . . ?
H27A C27 H27B 107.5 . . ?
C28 C27 H27A 108.5 . . ?
C28 C27 H27B 108.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C29 C30 H30A 110.8 . . ?
C29 C30 H30B 110.8 . . ?
C29 C30 C31 104.9(6) . . ?
C29 C30 H44D 130.7(17) . . ?
H30A C30 H30B 108.8 . . ?
H30A C30 H44D 81.1 . . ?
H30B C30 H44D 109.6 . . ?
C31 C30 H30A 110.8 . . ?
C31 C30 H30B 110.8 . . ?
C31 C30 H44D 32.8(14) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C32 C35 H35A 109.0 . . ?
C32 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C34 C35 C32 112.9(8) . . ?
C34 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
C44 C31 C30 109.7(11) . . ?
C44 C31 H31 125.1 . . ?
C44 C31 H44D 58(2) . . ?
C30 C31 H31 125.1 . . ?
C30 C31 H44D 63(3) . . ?
H31 C31 H44D 148.1 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 O005 0.86 2.25 3.099(5) 167.9 2_756
N2 H2 O00F 0.86 2.18 2.986(5) 155.0 .
C37 H37A O00D 0.97 2.62 3.196(7) 118.0 2_665
C33 H33B O00C 0.97 2.66 3.146(6) 111.7 .
C33 H33B O00G 0.97 2.48 3.440(6) 173.1 .
C43 H43A O007 0.96 2.63 3.549(9) 160.8 2_765
C43 H43C O00E 0.96 2.62 3.104(10) 111.7 .

_shelx_SHELXL_version_number     2014/7

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

data_mo_20210125_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2090082'
loop_
_audit_author_name
_audit_author_address
'Zeng Huimin'
;zhejiangnormaluniversity
China
;
_audit_update_record             
;
2021-06-15 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;
_audit_creation_date             2021-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo8 O26, 4(C28 H31 N2 O3)'
_chemical_formula_sum            'C112 H124 Mo8 N8 O38'
_chemical_formula_weight         2957.70
_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                   13.8480(6)
_cell_length_b                   14.4144(7)
_cell_length_c                   17.1863(8)
_cell_angle_alpha                99.426(2)
_cell_angle_beta                 108.483(2)
_cell_angle_gamma                96.850(2)
_cell_volume                     3155.5(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9529
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6888
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0619 before and 0.0420 after correction.
The Ratio of minimum to maximum transmission is 0.9238.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'reddish brown'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            51479
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         2.214
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bluker D8 Ventures'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12562
_reflns_number_total             14414
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         4.255
_refine_diff_density_min         -1.369
_refine_diff_density_rms         0.219
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         14414
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      1.093
_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)+(0.0889P)²+13.4673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1658
_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) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00X(H00A,H00B), C01O(H01M,H01N), C022(H02D,H02E), C026(H02I,H02J), C028(H02Q,
 H02R), C029(H02S,H02T)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N00N(H00N), C30(H30), N4(H4), C00V(H00V), C00Z(H00Z), C016(H016),
 C017(H017), C01A(H01A), C01G(H01L), C01H(H01H), N1(H1), C01P(H01P), C01Q(H01Q),
  C01S(H01S), C01T(H01T), C01U(H01U), C01X(H01X), C01Y(H01Y), C025(H025)
2.c Idealised Me refined as rotating group:
 C01F(H01I,H01J,H01K), C01J(H01B,H01C,H01D), C01K(H01E,H01F,H01G), C01W(H01O,
 H01R,H01V), C01Z(H01W,H01Z,H), C020(H02A,H02B,H02C), C023(H02F,H02G,H02H),
 C027(H02N,H02O,H02P), C02A(H02U,H02V,H02W), C02B(H02K,H02L,H02M)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo01 Mo 0.00863(3) 0.62498(2) 0.55170(2) 0.01825(10) Uani 1 1 d . . . . .
Mo02 Mo 0.25812(3) 0.53429(3) 0.56140(2) 0.02211(10) Uani 1 1 d . . . . .
Mo03 Mo 0.13516(3) 0.45976(3) 0.68501(2) 0.02266(10) Uani 1 1 d . . . . .
Mo04 Mo -0.12457(3) 0.42247(3) 0.62581(3) 0.02811(11) Uani 1 1 d . . . . .
O005 O 0.6060(2) 0.0696(2) 0.4611(2) 0.0224(6) Uani 1 1 d . . . . .
O006 O -0.2049(2) 0.4973(2) 0.5588(2) 0.0263(7) Uani 1 1 d . . . . .
O007 O 0.1176(2) 0.6175(2) 0.5185(2) 0.0244(6) Uani 1 1 d . . . . .
O008 O 0.0036(3) 0.3781(2) 0.6483(2) 0.0280(7) Uani 1 1 d . . . . .
O009 O -0.1065(2) 0.5844(2) 0.4619(2) 0.0239(6) Uani 1 1 d . . . . .
O00A O 0.0104(3) 0.5497(2) 0.6248(2) 0.0253(7) Uani 1 1 d . . . . .
O00B O 0.2206(2) 0.5552(2) 0.6594(2) 0.0248(7) Uani 1 1 d . . . . .
O00C O 0.3299(3) 0.4469(3) 0.5796(2) 0.0319(8) Uani 1 1 d . . . . .
O00D O 0.2109(3) 0.3745(2) 0.7015(2) 0.0309(7) Uani 1 1 d . . . . .
O00E O 0.1456(3) 0.5168(3) 0.7838(2) 0.0313(7) Uani 1 1 d . . . . .
O00F O 0.3463(3) 0.6352(3) 0.5807(2) 0.0323(8) Uani 1 1 d . . . . .
O00G O 0.4341(3) 1.1536(2) 0.8628(2) 0.0264(7) Uani 1 1 d . . . . .
O00H O 0.0122(3) 0.7410(2) 0.5983(2) 0.0293(7) Uani 1 1 d . . . . .
O00I O -0.2081(3) 0.3174(3) 0.6029(3) 0.0410(9) Uani 1 1 d . . . . .
N2 N 0.4747(3) 0.3431(3) 0.5379(3) 0.0243(8) Uani 1 1 d . . . . .
H2 H 0.4214 0.3722 0.5329 0.029 Uiso 1 1 calc R . . . .
O00K O -0.1173(3) 0.4774(3) 0.7239(3) 0.0441(10) Uani 1 1 d . . . . .
O00L O 0.4303(3) 0.0241(3) 0.2049(2) 0.0393(9) Uani 1 1 d . . . . .
O11 O 0.3214(4) -0.0649(3) 0.0818(2) 0.0501(11) Uani 1 1 d . . . . .
N00N N 0.1869(4) 0.8942(3) 0.6735(3) 0.0346(10) Uani 1 1 d . . . . .
H00N H 0.1215 0.8721 0.6426 0.042 Uiso 1 1 calc R . . . .
O00O O 0.2681(4) 1.1613(3) 1.0488(3) 0.0538(12) Uani 1 1 d . . . . .
C00P C 0.4589(3) 0.2544(3) 0.4917(3) 0.0202(8) Uani 1 1 d . . . . .
C30 C 0.5419(3) 0.2054(3) 0.4977(3) 0.0210(8) Uani 1 1 d . . . . .
H30 H 0.6102 0.2349 0.5335 0.025 Uiso 1 1 calc R . . . .
C31 C 0.4119(3) -0.0248(3) 0.3468(3) 0.0204(8) Uani 1 1 d . . . . .
C00S C 0.3085(3) -0.0764(3) 0.2877(3) 0.0235(9) Uani 1 1 d . . . . .
C00T C 0.5226(3) 0.1139(3) 0.4509(3) 0.0190(8) Uani 1 1 d . . . . .
N4 N 0.7702(4) -0.1822(3) 0.3871(3) 0.0383(11) Uani 1 1 d . . . . .
H4 H 0.7652 -0.2399 0.3581 0.046 Uiso 1 1 calc R . . . .
C00V C 0.4971(4) -0.1628(3) 0.3134(3) 0.0231(9) Uani 1 1 d . . . . .
H00V H 0.4327 -0.1987 0.2750 0.028 Uiso 1 1 calc R . . . .
C00W C 0.3555(3) 0.2098(3) 0.4346(3) 0.0227(9) Uani 1 1 d . . . . .
C00X C 0.5762(4) 0.3933(3) 0.5959(3) 0.0308(10) Uani 1 1 d . . . . .
H00A H 0.6262 0.3944 0.5656 0.037 Uiso 1 1 calc R . . . .
H00B H 0.6004 0.3582 0.6412 0.037 Uiso 1 1 calc R . . . .
C00Y C 0.4234(3) 0.0674(3) 0.3944(3) 0.0201(8) Uani 1 1 d . . . . .
C00Z C 0.2411(4) -0.1223(3) 0.3195(3) 0.0304(10) Uani 1 1 d . . . . .
H00Z H 0.2612 -0.1197 0.3781 0.036 Uiso 1 1 calc R . . . .
C010 C 0.3324(4) 1.1117(3) 0.8255(3) 0.0227(9) Uani 1 1 d . . . . .
C011 C 0.5963(4) -0.0205(3) 0.4153(3) 0.0217(8) Uani 1 1 d . . . . .
C012 C 0.2098(4) 0.9785(3) 0.7285(3) 0.0261(9) Uani 1 1 d . . . . .
C013 C 0.4988(3) -0.0696(3) 0.3580(3) 0.0205(8) Uani 1 1 d . . . . .
C014 C 0.3890(4) 1.2768(3) 0.9513(3) 0.0251(9) Uani 1 1 d . . . . .
C015 C 0.2829(4) 1.2369(3) 0.9106(3) 0.0228(9) Uani 1 1 d . . . . .
C016 C 0.3128(4) 1.0272(3) 0.7684(3) 0.0246(9) Uani 1 1 d . . . . .
H016 H 0.3678 1.0020 0.7559 0.029 Uiso 1 1 calc R . . . .
C017 C 0.3411(3) 0.1200(3) 0.3877(3) 0.0222(8) Uani 1 1 d . . . . .
H017 H 0.2739 0.0914 0.3491 0.027 Uiso 1 1 calc R . . . .
C018 C 0.5831(4) -0.2023(3) 0.3234(3) 0.0243(9) Uani 1 1 d . . . . .
C019 C 0.6821(4) -0.1482(3) 0.3809(3) 0.0278(10) Uani 1 1 d . . . . .
C01A C 0.1435(4) -0.1726(4) 0.2663(4) 0.0399(13) Uani 1 1 d . . . . .
H01A H 0.0978 -0.2046 0.2886 0.048 Uiso 1 1 calc R . . . .
C01B C 0.2791(4) -0.0819(3) 0.2012(3) 0.0282(10) Uani 1 1 d . . . . .
C01C C 0.2027(4) 1.2854(3) 0.9313(3) 0.0258(9) Uani 1 1 d . . . . .
O10 O 0.2601(5) 1.2824(4) 1.1485(3) 0.0696(16) Uani 1 1 d . . . . .
C01E C 0.1275(4) 1.0193(3) 0.7467(3) 0.0296(10) Uani 1 1 d . . . . .
C01F C 0.3023(6) 0.7860(4) 0.7325(4) 0.0487(15) Uani 1 1 d . . . . .
H01I H 0.3509 0.7464 0.7209 0.073 Uiso 1 1 calc GR . . . .
H01J H 0.2434 0.7454 0.7375 0.073 Uiso 1 1 calc GR . . . .
H01K H 0.3373 0.8334 0.7852 0.073 Uiso 1 1 calc GR . . . .
C01G C 0.4290(4) 1.3587(3) 1.0186(3) 0.0308(10) Uani 1 1 d . . . . .
H01L H 0.3819 1.3900 1.0382 0.037 Uiso 1 1 calc R . . . .
C01H C 0.6852(4) -0.0576(3) 0.4284(3) 0.0261(9) Uani 1 1 d . . . . .
H01H H 0.7485 -0.0227 0.4692 0.031 Uiso 1 1 calc R . . . .
N1 N 0.7055(4) 1.3910(4) 1.0520(4) 0.0615(17) Uani 1 1 d . . . . .
H1 H 0.7286 1.4373 1.0973 0.074 Uiso 1 1 calc R . . . .
C01J C 0.2668(4) 0.2630(4) 0.4269(4) 0.0357(12) Uani 1 1 d . . . . .
H01B H 0.2551 0.2751 0.4807 0.054 Uiso 1 1 calc GR . . . .
H01C H 0.2041 0.2245 0.3833 0.054 Uiso 1 1 calc GR . . . .
H01D H 0.2836 0.3240 0.4118 0.054 Uiso 1 1 calc GR . . . .
C01K C 0.5784(4) -0.2998(4) 0.2735(3) 0.0317(11) Uani 1 1 d . . . . .
H01E H 0.5061 -0.3284 0.2401 0.048 Uiso 1 1 calc GR . . . .
H01F H 0.6077 -0.3406 0.3120 0.048 Uiso 1 1 calc GR . . . .
H01G H 0.6183 -0.2940 0.2361 0.048 Uiso 1 1 calc GR . . . .
C01L C 0.3526(5) -0.0340(4) 0.1655(3) 0.0337(11) Uani 1 1 d . . . . .
C01M C 0.2549(4) 1.1535(3) 0.8474(3) 0.0225(9) Uani 1 1 d . . . . .
C01N C 0.4628(4) 1.2345(3) 0.9248(3) 0.0275(10) Uani 1 1 d . . . . .
C01O C 0.2640(5) 0.8367(4) 0.6618(4) 0.0382(13) Uani 1 1 d . . . . .
H01M H 0.3234 0.8789 0.6580 0.046 Uiso 1 1 calc R . . . .
H01N H 0.2327 0.7888 0.6082 0.046 Uiso 1 1 calc R . . . .
C01P C 0.1811(5) -0.1322(4) 0.1488(3) 0.0396(13) Uani 1 1 d . . . . .
H01P H 0.1609 -0.1364 0.0900 0.047 Uiso 1 1 calc R . . . .
C01Q C 0.1512(4) 1.1036(3) 0.8042(3) 0.0272(10) Uani 1 1 d . . . . .
H01Q H 0.0963 1.1300 0.8158 0.033 Uiso 1 1 calc R . . . .
C01R C 0.5326(4) 1.3938(4) 1.0559(3) 0.0363(12) Uani 1 1 d . . . . .
C01S C 0.1141(4) -0.1754(4) 0.1815(4) 0.0453(15) Uani 1 1 d . . . . .
H01S H 0.0469 -0.2076 0.1454 0.054 Uiso 1 1 calc R . . . .
C01T C 0.1484(4) 1.3353(4) 0.8743(4) 0.0371(12) Uani 1 1 d . . . . .
H01T H 0.1614 1.3347 0.8232 0.044 Uiso 1 1 calc R . . . .
C01U C 0.0565(5) 1.3870(4) 0.9653(4) 0.0424(13) Uani 1 1 d . . . . .
H01U H 0.0049 1.4196 0.9761 0.051 Uiso 1 1 calc R . . . .
C01V C 0.6037(5) 1.3517(4) 1.0226(4) 0.0444(14) Uani 1 1 d . . . . .
C01W C 0.5734(5) 1.4775(5) 1.1303(4) 0.0489(16) Uani 1 1 d . . . . .
H01O H 0.5153 1.5042 1.1399 0.073 Uiso 1 1 calc GR . . . .
H01R H 0.6192 1.5268 1.1189 0.073 Uiso 1 1 calc GR . . . .
H01V H 0.6122 1.4558 1.1803 0.073 Uiso 1 1 calc GR . . . .
C01X C 0.5662(4) 1.2697(4) 0.9564(4) 0.0396(13) Uani 1 1 d . . . . .
H01X H 0.6124 1.2399 0.9345 0.048 Uiso 1 1 calc R . . . .
C01Y C 0.0754(5) 1.3861(4) 0.8911(5) 0.0443(14) Uani 1 1 d . . . . .
H01Y H 0.0388 1.4199 0.8517 0.053 Uiso 1 1 calc R . . . .
C01Z C 0.0178(5) 0.9681(4) 0.7027(5) 0.0505(17) Uani 1 1 d . . . . .
H01W H 0.0023 0.9567 0.6418 0.076 Uiso 1 1 calc GR . . . .
H01Z H -0.0292 1.0074 0.7179 0.076 Uiso 1 1 calc GR . . . .
H H 0.0086 0.9068 0.7195 0.076 Uiso 1 1 calc GR . . . .
C020 C 0.5737(5) 0.4942(4) 0.6341(5) 0.0507(17) Uani 1 1 d . . . . .
H02A H 0.5563 0.5310 0.5900 0.076 Uiso 1 1 calc GR . . . .
H02B H 0.6418 0.5238 0.6758 0.076 Uiso 1 1 calc GR . . . .
H02C H 0.5214 0.4936 0.6615 0.076 Uiso 1 1 calc GR . . . .
C021 C 0.1853(5) 1.2893(4) 1.0068(4) 0.0403(13) Uani 1 1 d . . . . .
C022 C 0.8753(5) -0.1282(5) 0.4400(4) 0.0530(18) Uani 1 1 d . . . . .
H02D H 0.8866 -0.1304 0.4995 0.064 Uiso 1 1 calc R . . . .
H02E H 0.8794 -0.0604 0.4354 0.064 Uiso 1 1 calc R . . . .
C023 C 0.9586(5) -0.1671(5) 0.4153(5) 0.0495(15) Uani 1 1 d . . . . .
H02F H 0.9544 -0.1557 0.3597 0.074 Uiso 1 1 calc GR . . . .
H02G H 0.9500 -0.2360 0.4133 0.074 Uiso 1 1 calc GR . . . .
H02H H 1.0263 -0.1352 0.4564 0.074 Uiso 1 1 calc GR . . . .
C024 C 0.2435(6) 1.2364(5) 1.0693(4) 0.0472(15) Uani 1 1 d . . . . .
C025 C 0.1117(6) 1.3412(5) 1.0232(4) 0.0495(15) Uani 1 1 d . . . . .
H025 H 0.1001 1.3444 1.0751 0.059 Uiso 1 1 calc R . . . .
C026 C 0.3849(7) -0.0216(6) 0.0395(4) 0.0576(19) Uani 1 1 d . . . . .
H02I H 0.4557 -0.0357 0.0596 0.069 Uiso 1 1 calc R . . . .
H02J H 0.3894 0.0487 0.0505 0.069 Uiso 1 1 calc R . . . .
C027 C 0.4246(8) 1.2618(6) 1.2355(5) 0.075(3) Uani 1 1 d . . . . .
H02N H 0.4434 1.2302 1.1888 0.112 Uiso 1 1 calc GR . . . .
H02O H 0.4596 1.2397 1.2864 0.112 Uiso 1 1 calc GR . . . .
H02P H 0.4459 1.3312 1.2450 0.112 Uiso 1 1 calc GR . . . .
C028 C 0.3156(9) 1.2389(7) 1.2156(5) 0.077(3) Uani 1 1 d . . . . .
H02Q H 0.2982 1.2613 1.2662 0.092 Uiso 1 1 calc R . . . .
H02R H 0.2931 1.1686 1.1984 0.092 Uiso 1 1 calc R . . . .
C029 C 0.7799(6) 1.3604(7) 1.0123(6) 0.074(3) Uani 1 1 d . . . . .
H02S H 0.7729 1.2899 1.0031 0.088 Uiso 1 1 calc R . . . .
H02T H 0.8513 1.3888 1.0507 0.088 Uiso 1 1 calc R . . . .
C02A C 0.7616(8) 1.3920(8) 0.9242(8) 0.101(4) Uani 1 1 d . . . . .
H02U H 0.6897 1.3674 0.8874 0.152 Uiso 1 1 calc GR . . . .
H02V H 0.8084 1.3659 0.8976 0.152 Uiso 1 1 calc GR . . . .
H02W H 0.7755 1.4619 0.9338 0.152 Uiso 1 1 calc GR . . . .
C02B C 0.3337(10) -0.0635(8) -0.0511(5) 0.098(4) Uani 1 1 d . . . . .
H02K H 0.3692 -0.0311 -0.0830 0.146 Uiso 1 1 calc GR . . . .
H02L H 0.2612 -0.0555 -0.0686 0.146 Uiso 1 1 calc GR . . . .
H02M H 0.3368 -0.1318 -0.0619 0.146 Uiso 1 1 calc GR . . . .


_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 O007 1.782(3) . ?
Mo01 O009 1.786(3) . ?
Mo01 O00A 1.786(3) . ?
Mo01 O00H 1.720(3) . ?
Mo02 O006 1.914(3) 2_566 ?
Mo02 O007 2.389(3) . ?
Mo02 O009 2.425(3) 2_566 ?
Mo02 O00B 1.903(3) . ?
Mo02 O00C 1.704(3) . ?
Mo02 O00F 1.697(4) . ?
Mo03 O008 1.903(3) . ?
Mo03 O009 2.391(3) 2_566 ?
Mo03 O00A 2.361(3) . ?
Mo03 O00B 1.905(3) . ?
Mo03 O00D 1.710(3) . ?
Mo03 O00E 1.714(4) . ?
Mo04 O006 1.899(3) . ?
Mo04 O007 2.488(3) 2_566 ?
Mo04 O008 1.903(3) . ?
Mo04 O00A 2.464(3) . ?
Mo04 O00I 1.698(4) . ?
Mo04 O00K 1.708(4) . ?
O005 C00T 1.364(5) . ?
O005 C011 1.371(5) . ?
O006 Mo02 1.914(3) 2_566 ?
O007 Mo04 2.488(3) 2_566 ?
O009 Mo02 2.425(3) 2_566 ?
O009 Mo03 2.391(3) 2_566 ?
O00G C010 1.363(5) . ?
O00G C01N 1.367(5) . ?
N2 H2 0.8800 . ?
N2 C00P 1.342(5) . ?
N2 C00X 1.458(6) . ?
O00L C01L 1.207(7) . ?
O11 C01L 1.343(6) . ?
O11 C026 1.454(9) . ?
N00N H00N 0.8800 . ?
N00N C012 1.346(6) . ?
N00N C01O 1.469(7) . ?
O00O C024 1.205(8) . ?
C00P C30 1.406(6) . ?
C00P C00W 1.453(6) . ?
C30 H30 0.9500 . ?
C30 C00T 1.374(6) . ?
C31 C00S 1.487(6) . ?
C31 C00Y 1.404(6) . ?
C31 C013 1.407(6) . ?
C00S C00Z 1.379(7) . ?
C00S C01B 1.398(7) . ?
C00T C00Y 1.415(6) . ?
N4 H4 0.8800 . ?
N4 C019 1.348(6) . ?
N4 C022 1.486(8) . ?
C00V H00V 0.9500 . ?
C00V C013 1.427(6) . ?
C00V C018 1.356(7) . ?
C00W C017 1.364(6) . ?
C00W C01J 1.506(6) . ?
C00X H00A 0.9900 . ?
C00X H00B 0.9900 . ?
C00X C020 1.504(7) . ?
C00Y C017 1.428(6) . ?
C00Z H00Z 0.9500 . ?
C00Z C01A 1.397(7) . ?
C010 C016 1.372(6) . ?
C010 C01M 1.410(7) . ?
C011 C013 1.413(6) . ?
C011 C01H 1.369(6) . ?
C012 C016 1.407(6) . ?
C012 C01E 1.439(7) . ?
C014 C015 1.412(6) . ?
C014 C01G 1.424(6) . ?
C014 C01N 1.406(7) . ?
C015 C01C 1.484(7) . ?
C015 C01M 1.404(6) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C018 C019 1.449(7) . ?
C018 C01K 1.503(6) . ?
C019 C01H 1.410(6) . ?
C01A H01A 0.9500 . ?
C01A C01S 1.376(9) . ?
C01B C01L 1.501(8) . ?
C01B C01P 1.398(7) . ?
C01C C01T 1.390(7) . ?
C01C C021 1.387(8) . ?
O10 C024 1.347(8) . ?
O10 C028 1.449(9) . ?
C01E C01Q 1.366(7) . ?
C01E C01Z 1.498(7) . ?
C01F H01I 0.9800 . ?
C01F H01J 0.9800 . ?
C01F H01K 0.9800 . ?
C01F C01O 1.505(9) . ?
C01G H01L 0.9500 . ?
C01G C01R 1.365(8) . ?
C01H H01H 0.9500 . ?
N1 H1 0.8800 . ?
N1 C01V 1.351(8) . ?
N1 C029 1.477(10) . ?
C01J H01B 0.9800 . ?
C01J H01C 0.9800 . ?
C01J H01D 0.9800 . ?
C01K H01E 0.9800 . ?
C01K H01F 0.9800 . ?
C01K H01G 0.9800 . ?
C01M C01Q 1.427(6) . ?
C01N C01X 1.359(7) . ?
C01O H01M 0.9900 . ?
C01O H01N 0.9900 . ?
C01P H01P 0.9500 . ?
C01P C01S 1.368(9) . ?
C01Q H01Q 0.9500 . ?
C01R C01V 1.432(9) . ?
C01R C01W 1.511(7) . ?
C01S H01S 0.9500 . ?
C01T H01T 0.9500 . ?
C01T C01Y 1.390(8) . ?
C01U H01U 0.9500 . ?
C01U C01Y 1.379(10) . ?
C01U C025 1.365(10) . ?
C01V C01X 1.413(7) . ?
C01W H01O 0.9800 . ?
C01W H01R 0.9800 . ?
C01W H01V 0.9800 . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Z H01W 0.9800 . ?
C01Z H01Z 0.9800 . ?
C01Z H 0.9800 . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 C024 1.500(9) . ?
C021 C025 1.405(8) . ?
C022 H02D 0.9900 . ?
C022 H02E 0.9900 . ?
C022 C023 1.489(9) . ?
C023 H02F 0.9800 . ?
C023 H02G 0.9800 . ?
C023 H02H 0.9800 . ?
C025 H025 0.9500 . ?
C026 H02I 0.9900 . ?
C026 H02J 0.9900 . ?
C026 C02B 1.478(11) . ?
C027 H02N 0.9800 . ?
C027 H02O 0.9800 . ?
C027 H02P 0.9800 . ?
C027 C028 1.421(14) . ?
C028 H02Q 0.9900 . ?
C028 H02R 0.9900 . ?
C029 H02S 0.9900 . ?
C029 H02T 0.9900 . ?
C029 C02A 1.604(16) . ?
C02A H02U 0.9800 . ?
C02A H02V 0.9800 . ?
C02A H02W 0.9800 . ?
C02B H02K 0.9800 . ?
C02B H02L 0.9800 . ?
C02B H02M 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
O007 Mo01 O009 108.50(15) . . ?
O007 Mo01 O00A 109.09(15) . . ?
O009 Mo01 O00A 109.29(15) . . ?
O00H Mo01 O007 110.35(16) . . ?
O00H Mo01 O009 109.88(16) . . ?
O00H Mo01 O00A 109.70(17) . . ?
O006 Mo02 O007 73.29(13) 2_566 . ?
O006 Mo02 O009 79.94(13) 2_566 2_566 ?
O007 Mo02 O009 76.33(11) . 2_566 ?
O00B Mo02 O006 144.15(14) . 2_566 ?
O00B Mo02 O007 78.55(13) . . ?
O00B Mo02 O009 72.12(12) . 2_566 ?
O00C Mo02 O006 99.57(16) . 2_566 ?
O00C Mo02 O007 163.27(15) . . ?
O00C Mo02 O009 87.62(15) . 2_566 ?
O00C Mo02 O00B 101.21(16) . . ?
O00F Mo02 O006 101.68(16) . 2_566 ?
O00F Mo02 O007 91.64(15) . . ?
O00F Mo02 O009 166.95(15) . 2_566 ?
O00F Mo02 O00B 100.84(16) . . ?
O00F Mo02 O00C 104.74(18) . . ?
O008 Mo03 O009 80.13(13) . 2_566 ?
O008 Mo03 O00A 73.10(13) . . ?
O008 Mo03 O00B 145.66(14) . . ?
O00A Mo03 O009 76.48(11) . 2_566 ?
O00B Mo03 O009 72.92(12) . 2_566 ?
O00B Mo03 O00A 80.12(13) . . ?
O00D Mo03 O008 98.17(16) . . ?
O00D Mo03 O009 89.02(15) . 2_566 ?
O00D Mo03 O00A 164.05(15) . . ?
O00D Mo03 O00B 102.17(16) . . ?
O00D Mo03 O00E 104.47(17) . . ?
O00E Mo03 O008 102.05(17) . . ?
O00E Mo03 O009 165.75(14) . 2_566 ?
O00E Mo03 O00A 90.59(14) . . ?
O00E Mo03 O00B 99.28(16) . . ?
O006 Mo04 O007 71.12(12) . 2_566 ?
O006 Mo04 O008 141.43(15) . . ?
O006 Mo04 O00A 78.34(13) . . ?
O008 Mo04 O007 79.41(13) . 2_566 ?
O008 Mo04 O00A 70.64(13) . . ?
O00A Mo04 O007 75.92(11) . 2_566 ?
O00I Mo04 O006 102.94(17) . . ?
O00I Mo04 O007 88.32(17) . 2_566 ?
O00I Mo04 O008 100.44(17) . . ?
O00I Mo04 O00A 162.95(17) . . ?
O00I Mo04 O00K 105.0(2) . . ?
O00K Mo04 O006 101.12(18) . . ?
O00K Mo04 O007 165.98(18) . 2_566 ?
O00K Mo04 O008 101.88(18) . . ?
O00K Mo04 O00A 91.24(18) . . ?
C00T O005 C011 120.8(3) . . ?
Mo04 O006 Mo02 123.85(17) . 2_566 ?
Mo01 O007 Mo02 130.90(17) . . ?
Mo01 O007 Mo04 129.72(16) . 2_566 ?
Mo02 O007 Mo04 87.20(11) . 2_566 ?
Mo03 O008 Mo04 124.06(18) . . ?
Mo01 O009 Mo02 130.20(17) . 2_566 ?
Mo01 O009 Mo03 132.41(17) . 2_566 ?
Mo03 O009 Mo02 87.91(10) 2_566 2_566 ?
Mo01 O00A Mo03 130.37(17) . . ?
Mo01 O00A Mo04 130.46(16) . . ?
Mo03 O00A Mo04 88.29(11) . . ?
Mo02 O00B Mo03 122.74(16) . . ?
C010 O00G C01N 120.2(4) . . ?
C00P N2 H2 118.5 . . ?
C00P N2 C00X 123.0(4) . . ?
C00X N2 H2 118.5 . . ?
C01L O11 C026 116.2(5) . . ?
C012 N00N H00N 117.9 . . ?
C012 N00N C01O 124.3(4) . . ?
C01O N00N H00N 117.9 . . ?
N2 C00P C30 120.3(4) . . ?
N2 C00P C00W 119.6(4) . . ?
C30 C00P C00W 120.1(4) . . ?
C00P C30 H30 120.6 . . ?
C00T C30 C00P 118.8(4) . . ?
C00T C30 H30 120.6 . . ?
C00Y C31 C00S 120.6(4) . . ?
C00Y C31 C013 119.2(4) . . ?
C013 C31 C00S 120.1(4) . . ?
C00Z C00S C31 118.6(4) . . ?
C00Z C00S C01B 119.4(4) . . ?
C01B C00S C31 122.0(4) . . ?
O005 C00T C30 115.8(4) . . ?
O005 C00T C00Y 120.9(4) . . ?
C30 C00T C00Y 123.3(4) . . ?
C019 N4 H4 118.0 . . ?
C019 N4 C022 124.0(4) . . ?
C022 N4 H4 118.0 . . ?
C013 C00V H00V 118.5 . . ?
C018 C00V H00V 118.5 . . ?
C018 C00V C013 123.0(4) . . ?
C00P C00W C01J 120.1(4) . . ?
C017 C00W C00P 118.7(4) . . ?
C017 C00W C01J 121.1(4) . . ?
N2 C00X H00A 109.2 . . ?
N2 C00X H00B 109.2 . . ?
N2 C00X C020 112.0(4) . . ?
H00A C00X H00B 107.9 . . ?
C020 C00X H00A 109.2 . . ?
C020 C00X H00B 109.2 . . ?
C31 C00Y C00T 119.2(4) . . ?
C31 C00Y C017 124.1(4) . . ?
C00T C00Y C017 116.7(4) . . ?
C00S C00Z H00Z 119.6 . . ?
C00S C00Z C01A 120.7(5) . . ?
C01A C00Z H00Z 119.6 . . ?
O00G C010 C016 115.4(4) . . ?
O00G C010 C01M 120.7(4) . . ?
C016 C010 C01M 123.9(4) . . ?
O005 C011 C013 120.2(4) . . ?
C01H C011 O005 116.2(4) . . ?
C01H C011 C013 123.6(4) . . ?
N00N C012 C016 121.1(5) . . ?
N00N C012 C01E 119.3(4) . . ?
C016 C012 C01E 119.6(4) . . ?
C31 C013 C00V 124.5(4) . . ?
C31 C013 C011 119.7(4) . . ?
C011 C013 C00V 115.8(4) . . ?
C015 C014 C01G 124.9(5) . . ?
C01N C014 C015 119.2(4) . . ?
C01N C014 C01G 115.9(4) . . ?
C014 C015 C01C 120.4(4) . . ?
C01M C015 C014 118.6(4) . . ?
C01M C015 C01C 120.8(4) . . ?
C010 C016 C012 118.9(4) . . ?
C010 C016 H016 120.6 . . ?
C012 C016 H016 120.6 . . ?
C00W C017 C00Y 122.4(4) . . ?
C00W C017 H017 118.8 . . ?
C00Y C017 H017 118.8 . . ?
C00V C018 C019 119.3(4) . . ?
C00V C018 C01K 121.3(4) . . ?
C019 C018 C01K 119.4(4) . . ?
N4 C019 C018 120.7(4) . . ?
N4 C019 C01H 120.4(5) . . ?
C01H C019 C018 118.8(4) . . ?
C00Z C01A H01A 120.2 . . ?
C01S C01A C00Z 119.6(6) . . ?
C01S C01A H01A 120.2 . . ?
C00S C01B C01L 120.0(4) . . ?
C00S C01B C01P 119.2(5) . . ?
C01P C01B C01L 120.8(5) . . ?
C01T C01C C015 117.7(5) . . ?
C021 C01C C015 123.2(5) . . ?
C021 C01C C01T 118.9(5) . . ?
C024 O10 C028 116.9(6) . . ?
C012 C01E C01Z 119.3(4) . . ?
C01Q C01E C012 119.2(4) . . ?
C01Q C01E C01Z 121.5(5) . . ?
H01I C01F H01J 109.5 . . ?
H01I C01F H01K 109.5 . . ?
H01J C01F H01K 109.5 . . ?
C01O C01F H01I 109.5 . . ?
C01O C01F H01J 109.5 . . ?
C01O C01F H01K 109.5 . . ?
C014 C01G H01L 118.8 . . ?
C01R C01G C014 122.3(5) . . ?
C01R C01G H01L 118.8 . . ?
C011 C01H C019 119.4(4) . . ?
C011 C01H H01H 120.3 . . ?
C019 C01H H01H 120.3 . . ?
C01V N1 H1 118.2 . . ?
C01V N1 C029 123.5(6) . . ?
C029 N1 H1 118.2 . . ?
C00W C01J H01B 109.5 . . ?
C00W C01J H01C 109.5 . . ?
C00W C01J H01D 109.5 . . ?
H01B C01J H01C 109.5 . . ?
H01B C01J H01D 109.5 . . ?
H01C C01J H01D 109.5 . . ?
C018 C01K H01E 109.5 . . ?
C018 C01K H01F 109.5 . . ?
C018 C01K H01G 109.5 . . ?
H01E C01K H01F 109.5 . . ?
H01E C01K H01G 109.5 . . ?
H01F C01K H01G 109.5 . . ?
O00L C01L O11 122.9(5) . . ?
O00L C01L C01B 126.0(5) . . ?
O11 C01L C01B 111.0(5) . . ?
C010 C01M C01Q 115.8(4) . . ?
C015 C01M C010 119.9(4) . . ?
C015 C01M C01Q 124.3(4) . . ?
O00G C01N C014 121.3(4) . . ?
C01X C01N O00G 114.6(4) . . ?
C01X C01N C014 124.1(4) . . ?
N00N C01O C01F 112.2(5) . . ?
N00N C01O H01M 109.2 . . ?
N00N C01O H01N 109.2 . . ?
C01F C01O H01M 109.2 . . ?
C01F C01O H01N 109.2 . . ?
H01M C01O H01N 107.9 . . ?
C01B C01P H01P 119.6 . . ?
C01S C01P C01B 120.7(5) . . ?
C01S C01P H01P 119.6 . . ?
C01E C01Q C01M 122.7(5) . . ?
C01E C01Q H01Q 118.7 . . ?
C01M C01Q H01Q 118.7 . . ?
C01G C01R C01V 119.2(5) . . ?
C01G C01R C01W 121.3(5) . . ?
C01V C01R C01W 119.5(5) . . ?
C01A C01S H01S 119.8 . . ?
C01P C01S C01A 120.4(5) . . ?
C01P C01S H01S 119.8 . . ?
C01C C01T H01T 119.5 . . ?
C01Y C01T C01C 121.0(6) . . ?
C01Y C01T H01T 119.5 . . ?
C01Y C01U H01U 119.9 . . ?
C025 C01U H01U 119.9 . . ?
C025 C01U C01Y 120.2(6) . . ?
N1 C01V C01R 120.8(5) . . ?
N1 C01V C01X 119.8(6) . . ?
C01X C01V C01R 119.4(5) . . ?
C01R C01W H01O 109.5 . . ?
C01R C01W H01R 109.5 . . ?
C01R C01W H01V 109.5 . . ?
H01O C01W H01R 109.5 . . ?
H01O C01W H01V 109.5 . . ?
H01R C01W H01V 109.5 . . ?
C01N C01X C01V 118.8(5) . . ?
C01N C01X H01X 120.6 . . ?
C01V C01X H01X 120.6 . . ?
C01T C01Y H01Y 120.2 . . ?
C01U C01Y C01T 119.5(6) . . ?
C01U C01Y H01Y 120.2 . . ?
C01E C01Z H01W 109.5 . . ?
C01E C01Z H01Z 109.5 . . ?
C01E C01Z H 109.5 . . ?
H01W C01Z H01Z 109.5 . . ?
H01W C01Z H 109.5 . . ?
H01Z C01Z H 109.5 . . ?
C00X C020 H02A 109.5 . . ?
C00X C020 H02B 109.5 . . ?
C00X C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01C C021 C024 119.8(5) . . ?
C01C C021 C025 119.5(6) . . ?
C025 C021 C024 120.7(6) . . ?
N4 C022 H02D 109.1 . . ?
N4 C022 H02E 109.1 . . ?
N4 C022 C023 112.5(5) . . ?
H02D C022 H02E 107.8 . . ?
C023 C022 H02D 109.1 . . ?
C023 C022 H02E 109.1 . . ?
C022 C023 H02F 109.5 . . ?
C022 C023 H02G 109.5 . . ?
C022 C023 H02H 109.5 . . ?
H02F C023 H02G 109.5 . . ?
H02F C023 H02H 109.5 . . ?
H02G C023 H02H 109.5 . . ?
O00O C024 O10 126.2(6) . . ?
O00O C024 C021 122.7(6) . . ?
O10 C024 C021 111.1(5) . . ?
C01U C025 C021 120.7(6) . . ?
C01U C025 H025 119.6 . . ?
C021 C025 H025 119.6 . . ?
O11 C026 H02I 110.4 . . ?
O11 C026 H02J 110.4 . . ?
O11 C026 C02B 106.4(7) . . ?
H02I C026 H02J 108.6 . . ?
C02B C026 H02I 110.4 . . ?
C02B C026 H02J 110.4 . . ?
H02N C027 H02O 109.5 . . ?
H02N C027 H02P 109.5 . . ?
H02O C027 H02P 109.5 . . ?
C028 C027 H02N 109.5 . . ?
C028 C027 H02O 109.5 . . ?
C028 C027 H02P 109.5 . . ?
O10 C028 H02Q 109.2 . . ?
O10 C028 H02R 109.2 . . ?
C027 C028 O10 111.9(8) . . ?
C027 C028 H02Q 109.2 . . ?
C027 C028 H02R 109.2 . . ?
H02Q C028 H02R 107.9 . . ?
N1 C029 H02S 109.2 . . ?
N1 C029 H02T 109.2 . . ?
N1 C029 C02A 111.9(8) . . ?
H02S C029 H02T 107.9 . . ?
C02A C029 H02S 109.2 . . ?
C02A C029 H02T 109.2 . . ?
C029 C02A H02U 109.5 . . ?
C029 C02A H02V 109.5 . . ?
C029 C02A H02W 109.5 . . ?
H02U C02A H02V 109.5 . . ?
H02U C02A H02W 109.5 . . ?
H02V C02A H02W 109.5 . . ?
C026 C02B H02K 109.5 . . ?
C026 C02B H02L 109.5 . . ?
C026 C02B H02M 109.5 . . ?
H02K C02B H02L 109.5 . . ?
H02K C02B H02M 109.5 . . ?
H02L C02B H02M 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O00C 0.88 2.02 2.838(5) 153.2 .
N00N H00N O00H 0.88 2.13 2.864(5) 139.9 .
C30 H30 O00I 0.95 2.47 3.407(6) 169.7 1_655
N4 H4 O00D 0.88 2.15 3.019(6) 167.5 2_656
C00X H00A O00F 0.99 2.63 3.506(7) 146.9 2_666
C00X H00A O00I 0.99 2.61 3.277(6) 124.6 1_655
C01F H01I O00F 0.98 2.65 3.373(7) 131.3 .
N1 H1 O00E 0.88 2.16 2.900(7) 141.1 2_677
C020 H02C O00C 0.98 2.52 3.159(7) 122.5 .
C023 H02G O008 0.98 2.40 3.221(8) 140.8 2_656
C026 H02I O00G 0.99 2.66 3.500(8) 142.9 2_666
C026 H02J O00O 0.99 2.47 3.260(8) 136.7 1_544

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
