# 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. 
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data_1ss_0m
_database_code_depnum_ccdc_archive 'CCDC 2220888'
loop_
_audit_author_name
_audit_author_address
'Fangxue Xu'
;NanJingUnversity
China
;
_audit_update_record             
;
2023-03-24 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;
_audit_creation_date             2023-03-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H66 Mn4 Mo2 N22 O, 4(H2 O), 4(C2 H3 N)'
_chemical_formula_sum            'C78 H86 Mn4 Mo2 N26 O5'
_chemical_formula_weight         1879.36
_chemical_absolute_configuration ad
_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 0.0137 0.0067 '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'
Mn Mn -0.0162 2.2332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.2130 2.1496 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.2700(7)
_cell_length_b                   16.3706(8)
_cell_length_c                   21.4855(11)
_cell_angle_alpha                90
_cell_angle_beta                 106.344(2)
_cell_angle_gamma                90
_cell_volume                     4478.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9395
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      59.51
_cell_measurement_theta_min      3.00
_shelx_estimated_absorpt_T_max   0.640
_shelx_estimated_absorpt_T_min   0.569
_exptl_absorpt_coefficient_mu    4.897
_exptl_absorpt_correction_T_max  0.1547
_exptl_absorpt_correction_T_min  0.0504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1561 before and 0.1011 after correction.
The Ratio of minimum to maximum transmission is 0.3258.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            170226
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.360
_diffrn_reflns_theta_min         1.864
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   MetalJet
_diffrn_source_current           2.86
_diffrn_source_power             0.19931339999999997
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.69
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                15682
_reflns_number_total             20184
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.10-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.098
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.107(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1149
_refine_ls_number_reflns         20184
_refine_ls_number_restraints     764
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.064
_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)+(0.1176P)²+0.1647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1766
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.893(12)
 0.107(12)
2. 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, All C(H,H,H,H,H,H) groups, All O(H,H) groups
3. Restrained distances
 C74-C73 \\sim C74-C73A
 with sigma of 0.02
 C78A-N26A \\sim C78-N26
 with sigma of 0.02
 C78A-C77A \\sim C78-C77
 with sigma of 0.02
 N24-C73 \\sim N24A-C73A
 with sigma of 0.02
 C17-C15 \\sim C17A-C15
 with sigma of 0.02
 C37-C30 \\sim C37A-C30
 with sigma of 0.02
 N26A-C77A \\sim N26-C77
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N26A \\sim C77A \\sim C78A \\sim N26 \\sim C77 \\sim C78: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
N24 \\sim C73 \\sim C73A \\sim N24A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C20A \\sim C18 \\sim C22 \\sim C22A \\sim C20 \\sim C17A \\sim C17 \\sim C19A
\\sim C19 \\sim C21A \\sim C21 \\sim C18A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C39A \\sim C41A
\\sim C42A \\sim C40A \\sim C37A \\sim C38A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(O2) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(O5) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C78A) \\sim Ueq, Uanis(N26A) \\sim Ueq, Uanis(C77A) \\sim Ueq, Uanis(C77)
\\sim Ueq, Uanis(N26) \\sim Ueq, Uanis(C78) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C73) \\sim Ueq, Uanis(C73A) \\sim Ueq, Uanis(N24A) \\sim Ueq, Uanis(N24)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 N26, C77, C78
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C73, N24, C74
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 N24A, C73A, C74
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C22, C20, C19, C17, C21, C18, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C21A, C17A, C18A, C20A, C22A, C19A, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C40A, C42A, C37A, C39A, C41A, C38A, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C42, C40, C39, C37, C41, C38, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 N26A, C77A, C78A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Sof(H74D)=Sof(H74E)=Sof(H74F)=Sof(N24A)=Sof(C73A)=1-FVAR(1)
 Sof(N24)=Sof(C73)=Sof(H74A)=Sof(H74B)=Sof(H74C)=FVAR(1)
 Sof(H15C)=Sof(C17A)=Sof(C22A)=Sof(H22C)=Sof(C21A)=Sof(H21C)=Sof(C20A)=
 Sof(H20C)=Sof(C19A)=Sof(H19C)=Sof(C18A)=Sof(H18C)=1-FVAR(2)
 Sof(H15)=Sof(C17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=
 Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=FVAR(2)
 Sof(H30A)=Sof(C37A)=Sof(C42A)=Sof(H42A)=Sof(C41A)=Sof(H41A)=Sof(C40A)=
 Sof(H40A)=Sof(C39A)=Sof(H39A)=Sof(C38A)=Sof(H38A)=1-FVAR(3)
 Sof(H30)=Sof(C37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=
 Sof(C41)=Sof(H41)=Sof(C42)=Sof(H42)=FVAR(3)
 Sof(N26A)=Sof(C77A)=Sof(C78A)=Sof(H78D)=Sof(H78E)=Sof(H78F)=1-FVAR(4)
 Sof(N26)=Sof(C77)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=FVAR(4)
7.a Riding coordinates:
 O1(H1A,H1B), O2(H2A,H2B), O3(H3A,H3B), O5(H5A,H5B), O6(H6A,H6B), C74(H74A,
 H74B,H74C), C74(H74D,H74E,H74F), C78(H78A,H78B,H78C)
7.b Ternary CH refined with riding coordinates:
 C15(H15), C15(H15C), C16(H16), C29(H29), C30(H30), C30(H30A), C43(H43),
 C44(H44), C57(H57), C58(H58)
7.c Secondary CH2 refined with riding coordinates:
 N15(H15A,H15B), N16(H16A,H16B), N17(H17A,H17B), N18(H18A,H18B), N19(H19A,
 H19B), N20(H20A,H20B), N21(H21A,H21B), N22(H22A,H22B)
7.d Aromatic/amide H refined with riding coordinates:
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
 C26(H26), C27(H27), C28(H28), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C46(H46), C47(H47),
 C48(H48), C49(H49), C50(H50), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56),
  C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C66(H66), C67(H67),
 C68(H68), C69(H69), C70(H70), C22A(H22C), C21A(H21C), C20A(H20C), C19A(H19C),
 C18A(H18C), C42A(H42A), C41A(H41A), C40A(H40A), C39A(H39A), C38A(H38A)
7.e Fitted hexagon refined as free rotating group:
 C17(C18,C19,C20,C21,C22), C37(C38,C39,C40,C41,C42), C17A(C22A,C21A,C20A,C19A,
 C18A), C37A(C42A,C41A,C40A,C39A,C38A)
7.f Idealised Me refined as rotating group:
 C72(H72A,H72B,H72C), C76(H76A,H76B,H76C), C78A(H78D,H78E,H78F)
;
_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
Mo1 Mo 0.48565(5) 0.28774(3) 0.47100(3) 0.03976(17) Uani 1 1 d . . . . .
Mo2 Mo 1.01015(5) 0.53845(3) 0.52562(3) 0.04340(19) Uani 1 1 d . . . . .
Mn1 Mn 0.60903(11) 0.56072(8) 0.37747(7) 0.0467(3) Uani 1 1 d . . . . .
Mn3 Mn 0.88667(11) 0.26852(9) 0.61792(6) 0.0475(4) Uani 1 1 d . . . . .
Mn4 Mn 0.07001(10) 0.30924(8) 0.35839(6) 0.0443(4) Uani 1 1 d . . . . .
Mn2 Mn 0.57154(10) 0.01549(8) 0.35912(6) 0.0440(3) Uani 1 1 d . . . . .
O1 O 0.6126(9) 0.1302(6) 0.2978(4) 0.110(3) Uani 1 1 d . . . . .
H1A H 0.579269 0.175490 0.299928 0.166 Uiso 1 1 d R U . . .
H1B H 0.676809 0.145520 0.301368 0.166 Uiso 1 1 d R U . . .
N1 N 0.5487(8) 0.4731(6) 0.4323(4) 0.062(2) Uani 1 1 d . . . . .
N12 N 0.7312(6) 0.2728(6) 0.5623(4) 0.053(2) Uani 1 1 d . . . . .
N13 N 0.2318(6) 0.2959(6) 0.3949(4) 0.0562(19) Uani 1 1 d . . . . .
N2 N 0.5299(7) 0.1029(5) 0.4245(4) 0.055(2) Uani 1 1 d . . . . .
N5 N 0.5003(9) 0.2937(8) 0.3210(4) 0.087(3) Uani 1 1 d . . . . .
N6 N 0.4589(7) 0.4094(6) 0.5887(4) 0.053(2) Uani 1 1 d . . . . .
N7 N 0.4396(7) 0.1674(5) 0.5826(4) 0.055(2) Uani 1 1 d . . . . .
N11 N 0.7681(6) 0.5497(6) 0.4327(4) 0.058(2) Uani 1 1 d . . . . .
N3 N 0.9409(7) 0.3573(6) 0.5598(4) 0.056(2) Uani 1 1 d . . . . .
N10 N 0.9971(10) 0.5355(8) 0.6785(4) 0.095(3) Uani 1 1 d . . . . .
N4 N 0.9808(7) 0.7238(6) 0.5774(4) 0.060(2) Uani 1 1 d . . . . .
N8 N 1.0563(7) 0.6615(6) 0.4147(4) 0.056(2) Uani 1 1 d . . . . .
N9 N 1.0432(7) 0.4139(5) 0.4110(4) 0.049(2) Uani 1 1 d . . . . .
N14 N 1.2616(6) 0.5183(6) 0.5992(4) 0.060(2) Uani 1 1 d . . . . .
N15 N 0.5176(8) 0.4874(6) 0.2924(4) 0.078(3) Uani 1 1 d . . . . .
H15A H 0.521437 0.433676 0.303707 0.094 Uiso 1 1 calc R U . . .
H15B H 0.448900 0.502593 0.282378 0.094 Uiso 1 1 calc R U . . .
N16 N 0.6562(6) 0.6125(5) 0.2902(4) 0.056(2) Uani 1 1 d . . . . .
H16A H 0.658702 0.667996 0.292754 0.067 Uiso 1 1 calc R U . . .
H16B H 0.721395 0.594166 0.291277 0.067 Uiso 1 1 calc R U . . .
N17 N 0.8548(6) 0.2189(6) 0.7086(3) 0.057(2) Uani 1 1 d . . . . .
H17A H 0.785099 0.223802 0.705102 0.069 Uiso 1 1 calc R U . . .
H17B H 0.871500 0.164911 0.712560 0.069 Uiso 1 1 calc R U . . .
N18 N 1.0117(7) 0.3224(5) 0.6976(3) 0.060(2) Uani 1 1 d . . . . .
H18A H 1.073298 0.320289 0.686866 0.072 Uiso 1 1 calc R U . . .
H18B H 0.996367 0.375967 0.701742 0.072 Uiso 1 1 calc R U . . .
N19 N 0.0605(6) 0.3724(5) 0.2624(3) 0.0520(19) Uani 1 1 d . . . . .
H19A H 0.056635 0.427353 0.267473 0.062 Uiso 1 1 calc R U . . .
H19B H 0.119782 0.361461 0.250603 0.062 Uiso 1 1 calc R U . . .
N20 N -0.0359(6) 0.2299(5) 0.2821(3) 0.0609(19) Uani 1 1 d . . . . .
H20A H -0.012855 0.177429 0.288743 0.073 Uiso 1 1 calc R U . . .
H20B H -0.101616 0.231590 0.287290 0.073 Uiso 1 1 calc R U . . .
N21 N 0.4192(7) 0.0569(6) 0.2900(3) 0.072(2) Uani 1 1 d . . . . .
H21A H 0.367336 0.050850 0.309684 0.087 Uiso 1 1 calc R U . . .
H21B H 0.424417 0.111070 0.281974 0.087 Uiso 1 1 calc R U . . .
N22 N 0.5604(6) -0.0513(6) 0.2630(3) 0.057(2) Uani 1 1 d . . . . .
H22A H 0.625304 -0.054115 0.256760 0.068 Uiso 1 1 calc R U . . .
H22B H 0.537293 -0.103280 0.265390 0.068 Uiso 1 1 calc R U . . .
C1 C 0.5245(9) 0.4098(8) 0.4479(5) 0.054(3) Uani 1 1 d . . . . .
C12 C 0.6461(7) 0.2780(7) 0.5277(4) 0.046(2) Uani 1 1 d . . . . .
C13 C 0.3204(7) 0.2941(8) 0.4220(4) 0.052(2) Uani 1 1 d . . . . .
C2 C 0.5107(8) 0.1642(7) 0.4412(4) 0.047(2) Uani 1 1 d . . . . .
C5 C 0.5002(8) 0.2897(8) 0.3742(4) 0.061(2) Uani 1 1 d . . . . .
C6 C 0.4643(8) 0.3698(6) 0.5470(5) 0.045(2) Uani 1 1 d . . . . .
C7 C 0.4528(8) 0.2085(6) 0.5438(5) 0.047(2) Uani 1 1 d . . . . .
C11 C 0.8502(6) 0.5466(6) 0.4674(4) 0.045(2) Uani 1 1 d . . . . .
C3 C 0.9684(8) 0.4190(6) 0.5492(5) 0.047(2) Uani 1 1 d . . . . .
C10 C 1.0018(9) 0.5344(8) 0.6247(5) 0.065(3) Uani 1 1 d . . . . .
C4 C 0.9920(8) 0.6610(7) 0.5584(5) 0.050(2) Uani 1 1 d . . . . .
C8 C 1.0433(8) 0.6184(6) 0.4548(5) 0.045(2) Uani 1 1 d . . . . .
C9 C 1.0325(8) 0.4602(7) 0.4503(5) 0.049(2) Uani 1 1 d . . . . .
C14 C 1.1750(6) 0.5270(7) 0.5724(4) 0.047(2) Uani 1 1 d . . . . .
C15 C 0.5561(8) 0.4976(6) 0.2334(4) 0.064(2) Uani 1 1 d D . . . .
H15 H 0.623070 0.466230 0.240637 0.076 Uiso 0.55(4) 1 calc R U P A 1
H15C H 0.624384 0.467674 0.242370 0.076 Uiso 0.45(4) 1 calc R U P A 2
C16 C 0.5809(7) 0.5878(6) 0.2287(4) 0.051(2) Uani 1 1 d . . . . .
H16 H 0.514432 0.618713 0.224901 0.061 Uiso 1 1 calc R U . . .
C17 C 0.4778(15) 0.4623(13) 0.1755(7) 0.069(3) Uani 0.55(4) 1 d DG U P A 1
C18 C 0.5062(14) 0.4004(15) 0.1395(10) 0.076(4) Uani 0.55(4) 1 d G U P A 1
H18 H 0.575979 0.379862 0.151703 0.092 Uiso 0.55(4) 1 calc R U P A 1
C19 C 0.4326(17) 0.3686(16) 0.0855(9) 0.078(4) Uani 0.55(4) 1 d G U P A 1
H19 H 0.451985 0.326299 0.060902 0.094 Uiso 0.55(4) 1 calc R U P A 1
C20 C 0.3305(17) 0.3987(13) 0.0676(7) 0.078(4) Uani 0.55(4) 1 d G U P A 1
H20 H 0.280140 0.376935 0.030733 0.094 Uiso 0.55(4) 1 calc R U P A 1
C21 C 0.3021(15) 0.4606(11) 0.1036(12) 0.079(4) Uani 0.55(4) 1 d G U P A 1
H21 H 0.232287 0.481134 0.091364 0.095 Uiso 0.55(4) 1 calc R U P A 1
C22 C 0.3757(17) 0.4924(11) 0.1575(11) 0.076(4) Uani 0.55(4) 1 d G U P A 1
H22 H 0.356279 0.534698 0.182165 0.091 Uiso 0.55(4) 1 calc R U P A 1
C23 C 0.6157(7) 0.6077(6) 0.1689(4) 0.051(2) Uani 1 1 d . . . . .
C24 C 0.7077(8) 0.5749(7) 0.1610(5) 0.068(2) Uani 1 1 d . . . . .
H24 H 0.750746 0.541232 0.193866 0.082 Uiso 1 1 calc R U . . .
C25 C 0.7373(9) 0.5918(8) 0.1040(5) 0.077(3) Uani 1 1 d . . . . .
H25 H 0.798952 0.567849 0.097776 0.093 Uiso 1 1 calc R U . . .
C26 C 0.6760(10) 0.6435(8) 0.0569(5) 0.080(3) Uani 1 1 d . . . . .
H26 H 0.697368 0.657635 0.019666 0.096 Uiso 1 1 calc R U . . .
C27 C 0.5864(10) 0.6730(10) 0.0650(5) 0.089(4) Uani 1 1 d . . . . .
H27 H 0.542427 0.705345 0.031463 0.107 Uiso 1 1 calc R U . . .
C28 C 0.5547(8) 0.6578(7) 0.1221(5) 0.073(3) Uani 1 1 d . . . . .
H28 H 0.492559 0.681819 0.127533 0.087 Uiso 1 1 calc R U . . .
C29 C 0.9171(8) 0.2635(6) 0.7684(4) 0.055(2) Uani 1 1 d . . . . .
H29 H 0.881672 0.316790 0.770774 0.066 Uiso 1 1 calc R U . . .
C30 C 1.0261(6) 0.2811(5) 0.7611(4) 0.0517(18) Uani 1 1 d D . . . .
H30 H 1.064125 0.228373 0.761175 0.062 Uiso 0.48(5) 1 calc R U P B 1
H30A H 1.059551 0.227065 0.758163 0.062 Uiso 0.52(5) 1 calc R U P B 2
C31 C 0.9219(7) 0.2153(6) 0.8297(4) 0.058(2) Uani 1 1 d . . . . .
C32 C 0.9594(9) 0.1365(6) 0.8377(5) 0.070(3) Uani 1 1 d . . . . .
H32 H 0.985409 0.112042 0.805191 0.084 Uiso 1 1 calc R U . . .
C33 C 0.9595(9) 0.0924(7) 0.8932(5) 0.079(3) Uani 1 1 d . . . . .
H33 H 0.986227 0.038213 0.899027 0.095 Uiso 1 1 calc R U . . .
C34 C 0.9198(9) 0.1287(8) 0.9398(5) 0.072(3) Uani 1 1 d . . . . .
H34 H 0.919363 0.098600 0.977477 0.087 Uiso 1 1 calc R U . . .
C35 C 0.8821(11) 0.2054(7) 0.9328(5) 0.079(3) Uani 1 1 d . . . . .
H35 H 0.855140 0.229384 0.965090 0.095 Uiso 1 1 calc R U . . .
C36 C 0.8833(8) 0.2493(6) 0.8771(4) 0.066(2) Uani 1 1 d . . . . .
H36 H 0.856932 0.303598 0.871738 0.079 Uiso 1 1 calc R U . . .
C37 C 1.092(2) 0.3367(14) 0.8132(9) 0.059(4) Uani 0.48(5) 1 d DG U P B 1
C38 C 1.195(2) 0.3156(13) 0.8451(12) 0.062(4) Uani 0.48(5) 1 d G U P B 1
H38 H 1.223397 0.265206 0.835677 0.074 Uiso 0.48(5) 1 calc R U P B 1
C39 C 1.257(2) 0.3682(14) 0.8910(13) 0.068(4) Uani 0.48(5) 1 d G U P B 1
H39 H 1.327772 0.353774 0.912817 0.081 Uiso 0.48(5) 1 calc R U P B 1
C40 C 1.216(2) 0.4419(13) 0.9048(8) 0.072(4) Uani 0.48(5) 1 d G U P B 1
H40 H 1.258689 0.477852 0.936127 0.086 Uiso 0.48(5) 1 calc R U P B 1
C41 C 1.113(2) 0.4630(14) 0.8728(12) 0.071(4) Uani 0.48(5) 1 d G U P B 1
H41 H 1.085231 0.513364 0.882298 0.086 Uiso 0.48(5) 1 calc R U P B 1
C42 C 1.0513(17) 0.4104(15) 0.8270(14) 0.067(4) Uani 0.48(5) 1 d G U P B 1
H42 H 0.980854 0.424798 0.805157 0.081 Uiso 0.48(5) 1 calc R U P B 1
C43 C -0.0328(7) 0.3443(6) 0.2105(4) 0.051(2) Uani 1 1 d . . . . .
H43 H -0.096028 0.369134 0.219540 0.061 Uiso 1 1 calc R U . . .
C44 C -0.0429(7) 0.2522(5) 0.2152(4) 0.0542(19) Uani 1 1 d . . . . .
H44 H 0.018669 0.227052 0.204278 0.065 Uiso 1 1 calc R U . . .
C45 C -0.0350(8) 0.3691(6) 0.1406(4) 0.053(2) Uani 1 1 d . . . . .
C46 C 0.0506(8) 0.3531(6) 0.1187(4) 0.059(2) Uani 1 1 d . . . . .
H46 H 0.113114 0.332323 0.147764 0.071 Uiso 1 1 calc R U . . .
C47 C 0.0463(9) 0.3668(7) 0.0549(5) 0.070(2) Uani 1 1 d . . . . .
H47 H 0.105032 0.354190 0.039628 0.084 Uiso 1 1 calc R U . . .
C48 C -0.0423(9) 0.3986(6) 0.0138(5) 0.067(3) Uani 1 1 d . . . . .
H48 H -0.044837 0.408582 -0.030163 0.081 Uiso 1 1 calc R U . . .
C49 C -0.1289(8) 0.4167(7) 0.0353(4) 0.066(2) Uani 1 1 d . . . . .
H49 H -0.190450 0.439608 0.006660 0.080 Uiso 1 1 calc R U . . .
C50 C -0.1238(7) 0.4006(6) 0.0997(4) 0.057(2) Uani 1 1 d . . . . .
H50 H -0.182856 0.411670 0.115114 0.068 Uiso 1 1 calc R U . . .
C51 C -0.1412(8) 0.2214(6) 0.1658(4) 0.059(2) Uani 1 1 d . . . . .
C52 C -0.1365(9) 0.1804(7) 0.1111(5) 0.070(3) Uani 1 1 d . . . . .
H52 H -0.069686 0.171527 0.104206 0.084 Uiso 1 1 calc R U . . .
C53 C -0.2254(10) 0.1513(7) 0.0653(5) 0.080(3) Uani 1 1 d . . . . .
H53 H -0.219102 0.123607 0.027732 0.095 Uiso 1 1 calc R U . . .
C54 C -0.3196(11) 0.1626(8) 0.0746(5) 0.083(4) Uani 1 1 d . . . . .
H54 H -0.380422 0.142430 0.043503 0.100 Uiso 1 1 calc R U . . .
C55 C -0.3304(9) 0.2044(8) 0.1304(6) 0.088(3) Uani 1 1 d . . . . .
H55 H -0.397563 0.212712 0.136932 0.106 Uiso 1 1 calc R U . . .
C56 C -0.2402(9) 0.2328(7) 0.1748(5) 0.075(3) Uani 1 1 d . . . . .
H56 H -0.245977 0.260664 0.212477 0.090 Uiso 1 1 calc R U . . .
C57 C 0.3879(7) 0.0133(6) 0.2274(4) 0.057(2) Uani 1 1 d . . . . .
H57 H 0.353017 -0.038836 0.233933 0.068 Uiso 1 1 calc R U . . .
C58 C 0.4879(8) -0.0088(7) 0.2075(4) 0.058(2) Uani 1 1 d . . . . .
H58 H 0.522279 0.043839 0.201574 0.070 Uiso 1 1 calc R U . . .
C59 C 0.3114(7) 0.0611(6) 0.1751(4) 0.0544(19) Uani 1 1 d . . . . .
C60 C 0.3328(9) 0.1388(7) 0.1592(6) 0.075(3) Uani 1 1 d . . . . .
H60 H 0.397398 0.164020 0.181392 0.090 Uiso 1 1 calc R U . . .
C61 C 0.2588(10) 0.1815(7) 0.1096(6) 0.084(3) Uani 1 1 d . . . . .
H61 H 0.276420 0.234192 0.097302 0.100 Uiso 1 1 calc R U . . .
C62 C 0.1656(10) 0.1503(9) 0.0797(5) 0.079(3) Uani 1 1 d . . . . .
H62 H 0.115099 0.182084 0.049258 0.095 Uiso 1 1 calc R U . . .
C63 C 0.1430(10) 0.0733(9) 0.0928(7) 0.107(5) Uani 1 1 d . . . . .
H63 H 0.077971 0.049655 0.069477 0.128 Uiso 1 1 calc R U . . .
C64 C 0.2153(8) 0.0270(6) 0.1413(6) 0.081(3) Uani 1 1 d . . . . .
H64 H 0.198154 -0.027121 0.150667 0.098 Uiso 1 1 calc R U . . .
C65 C 0.4627(7) -0.0520(7) 0.1448(4) 0.053(2) Uani 1 1 d . . . . .
C66 C 0.4769(9) -0.0178(7) 0.0904(4) 0.071(3) Uani 1 1 d . . . . .
H66 H 0.508374 0.034744 0.093303 0.085 Uiso 1 1 calc R U . . .
C67 C 0.4468(12) -0.0573(10) 0.0299(5) 0.094(4) Uani 1 1 d . . . . .
H67 H 0.459348 -0.032286 -0.007133 0.113 Uiso 1 1 calc R U . . .
C68 C 0.3983(10) -0.1337(9) 0.0248(6) 0.091(4) Uani 1 1 d . . . . .
H68 H 0.375220 -0.160387 -0.016029 0.110 Uiso 1 1 calc R U . . .
C69 C 0.3850(9) -0.1685(7) 0.0776(6) 0.081(3) Uani 1 1 d . . . . .
H69 H 0.353107 -0.220961 0.073841 0.098 Uiso 1 1 calc R U . . .
C70 C 0.4156(8) -0.1315(6) 0.1382(5) 0.067(2) Uani 1 1 d . . . . .
H70 H 0.405452 -0.158715 0.175039 0.080 Uiso 1 1 calc R U . . .
O2 O 0.2613(11) 0.3026(11) 0.2457(6) 0.170(5) Uani 1 1 d . U . . .
H2A H 0.260378 0.278070 0.281433 0.255 Uiso 1 1 d R U . . .
H2B H 0.326738 0.316040 0.251503 0.255 Uiso 1 1 d R U . . .
O3 O 0.7693(8) 0.0393(9) 0.2472(5) 0.133(4) Uani 1 1 d . U . . .
H3A H 0.812818 0.079318 0.248244 0.200 Uiso 1 1 d R U . . .
H3B H 0.807799 -0.004502 0.251244 0.200 Uiso 1 1 d R U . . .
O5 O 0.9091(9) 0.5456(8) 0.2972(4) 0.122(3) Uani 1 1 d . U . . .
H5A H 0.944848 0.578255 0.327311 0.183 Uiso 1 1 d R U . . .
H5B H 0.880708 0.507245 0.314631 0.183 Uiso 1 1 d R U . . .
O6 O 0.6048(9) 0.2824(9) 0.6997(5) 0.128(4) Uani 1 1 d . . . . .
H6A H 0.656005 0.316542 0.715013 0.192 Uiso 1 1 d R U . . .
H6B H 0.556255 0.306042 0.669123 0.192 Uiso 1 1 d R U . . .
N23 N 0.2597(11) 0.3028(7) 0.6788(5) 0.100(4) Uani 1 1 d . . . . .
C71 C 0.2365(8) 0.2990(7) 0.6251(5) 0.061(2) Uani 1 1 d . . . . .
C72 C 0.2027(8) 0.2967(9) 0.5545(5) 0.067(3) Uani 1 1 d . . . . .
H72A H 0.226534 0.346324 0.537381 0.101 Uiso 1 1 calc R U . . .
H72B H 0.125931 0.293620 0.539397 0.101 Uiso 1 1 calc R U . . .
H72C H 0.233009 0.248703 0.539317 0.101 Uiso 1 1 calc R U . . .
N24 N 0.219(2) 0.5290(18) 0.3129(9) 0.114(7) Uani 0.56(2) 1 d D U P C 1
C73 C 0.247(2) 0.5268(19) 0.3689(10) 0.087(6) Uani 0.56(2) 1 d D U P C 1
C74 C 0.2967(11) 0.5333(9) 0.4356(6) 0.077(3) Uani 1 1 d D . . . .
H74A H 0.351143 0.575607 0.444228 0.116 Uiso 0.56(2) 1 d R U P C 1
H74B H 0.328793 0.480397 0.450948 0.116 Uiso 0.56(2) 1 d R U P C 1
H74C H 0.244503 0.546847 0.458458 0.116 Uiso 0.56(2) 1 d R U P C 1
H74D H 0.223443 0.524717 0.435348 0.116 Uiso 0.44(2) 1 d R U P C 2
H74E H 0.324253 0.582107 0.461208 0.116 Uiso 0.44(2) 1 d R U P C 2
H74F H 0.338683 0.485657 0.454948 0.116 Uiso 0.44(2) 1 d R U P C 2
N25 N 0.7682(11) 0.4145(10) 0.6846(7) 0.128(5) Uani 1 1 d . . . . .
C75 C 0.7427(10) 0.4555(9) 0.6405(7) 0.088(4) Uani 1 1 d . . . . .
C76 C 0.7193(11) 0.5088(12) 0.5822(6) 0.097(5) Uani 1 1 d . . . . .
H76A H 0.740533 0.481165 0.547435 0.145 Uiso 1 1 calc R U . . .
H76B H 0.758126 0.560251 0.593014 0.145 Uiso 1 1 calc R U . . .
H76C H 0.643798 0.520299 0.567662 0.145 Uiso 1 1 calc R U . . .
N26 N 0.791(2) 0.396(2) 0.3077(10) 0.086(6) Uani 0.59(5) 1 d D U P D 1
C77 C 0.785(2) 0.363(2) 0.3535(11) 0.066(4) Uani 0.59(5) 1 d D U P D 1
C78 C 0.7762(16) 0.3283(17) 0.4131(9) 0.055(5) Uani 0.59(5) 1 d D U P D 1
H78A H 0.710695 0.297184 0.404796 0.083 Uiso 0.59(5) 1 d R U P D 1
H78B H 0.776065 0.372184 0.444106 0.083 Uiso 0.59(5) 1 d R U P D 1
H78C H 0.835945 0.291874 0.431196 0.083 Uiso 0.59(5) 1 d R U P D 1
N24A N 0.296(3) 0.561(2) 0.3183(12) 0.106(7) Uani 0.44(2) 1 d D U P C 2
C73A C 0.301(3) 0.543(2) 0.3706(11) 0.090(6) Uani 0.44(2) 1 d D U P C 2
C17A C 0.485(2) 0.4613(15) 0.1725(8) 0.071(4) Uani 0.45(4) 1 d DG U P A 2
C22A C 0.391(2) 0.4969(12) 0.1378(14) 0.078(4) Uani 0.45(4) 1 d G U P A 2
H22C H 0.369783 0.547874 0.151254 0.093 Uiso 0.45(4) 1 calc R U P A 2
C21A C 0.327(2) 0.4579(13) 0.0833(14) 0.080(5) Uani 0.45(4) 1 d G U P A 2
H21C H 0.262761 0.482249 0.059591 0.096 Uiso 0.45(4) 1 calc R U P A 2
C20A C 0.358(2) 0.3833(15) 0.0636(8) 0.079(4) Uani 0.45(4) 1 d G U P A 2
H20C H 0.314216 0.356687 0.026361 0.095 Uiso 0.45(4) 1 calc R U P A 2
C19A C 0.452(2) 0.3477(15) 0.0983(12) 0.077(4) Uani 0.45(4) 1 d G U P A 2
H19C H 0.472692 0.296749 0.084792 0.092 Uiso 0.45(4) 1 calc R U P A 2
C18A C 0.5154(17) 0.3867(16) 0.1527(13) 0.076(4) Uani 0.45(4) 1 d G U P A 2
H18C H 0.579716 0.362373 0.176455 0.091 Uiso 0.45(4) 1 calc R U P A 2
C37A C 1.1016(18) 0.3282(13) 0.8178(9) 0.058(3) Uani 0.52(5) 1 d DG U P B 2
C42A C 1.0675(16) 0.3967(14) 0.8444(12) 0.066(4) Uani 0.52(5) 1 d G U P B 2
H42A H 0.994772 0.409334 0.833448 0.079 Uiso 0.52(5) 1 calc R U P B 2
C41A C 1.140(2) 0.4465(14) 0.8870(11) 0.069(4) Uani 0.52(5) 1 d G U P B 2
H41A H 1.116598 0.493315 0.905156 0.083 Uiso 0.52(5) 1 calc R U P B 2
C40A C 1.2463(19) 0.4280(13) 0.9029(8) 0.071(4) Uani 0.52(5) 1 d G U P B 2
H40A H 1.295779 0.462085 0.932062 0.085 Uiso 0.52(5) 1 calc R U P B 2
C39A C 1.2804(17) 0.3596(13) 0.8763(12) 0.063(4) Uani 0.52(5) 1 d G U P B 2
H39A H 1.353135 0.346872 0.887261 0.076 Uiso 0.52(5) 1 calc R U P B 2
C38A C 1.2080(19) 0.3097(12) 0.8337(11) 0.063(4) Uani 0.52(5) 1 d G U P B 2
H38A H 1.231310 0.262889 0.815553 0.076 Uiso 0.52(5) 1 calc R U P B 2
N26A N 0.795(3) 0.359(3) 0.3119(15) 0.083(7) Uani 0.41(5) 1 d D U P D 2
C77A C 0.786(3) 0.333(3) 0.3598(16) 0.069(5) Uani 0.41(5) 1 d D U P D 2
C78A C 0.776(3) 0.288(3) 0.4145(13) 0.069(7) Uani 0.41(5) 1 d D U P D 2
H78D H 0.842791 0.262243 0.436273 0.103 Uiso 0.41(5) 1 calc R U P D 2
H78E H 0.721337 0.246641 0.400156 0.103 Uiso 0.41(5) 1 calc R U P D 2
H78F H 0.755965 0.325734 0.444840 0.103 Uiso 0.41(5) 1 calc R U P D 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
Mo1 C1 2.156(12) . ?
Mo1 C12 2.141(9) . ?
Mo1 C13 2.152(9) . ?
Mo1 C2 2.175(11) . ?
Mo1 C5 2.142(8) . ?
Mo1 C6 2.193(10) . ?
Mo1 C7 2.169(11) . ?
Mo2 C11 2.143(8) . ?
Mo2 C3 2.131(10) . ?
Mo2 C10 2.164(10) . ?
Mo2 C4 2.161(11) . ?
Mo2 C8 2.145(10) . ?
Mo2 C9 2.149(11) . ?
Mo2 C14 2.143(8) . ?
Mn1 N1 2.149(9) . ?
Mn1 N7 2.125(9) 2_656 ?
Mn1 N11 2.118(8) . ?
Mn1 N15 2.237(9) . ?
Mn1 N16 2.299(8) . ?
Mn3 N12 2.075(8) . ?
Mn3 N3 2.166(9) . ?
Mn3 N8 2.105(10) 2_746 ?
Mn3 N17 2.258(7) . ?
Mn3 N18 2.205(7) . ?
Mn4 N13 2.080(7) . ?
Mn4 N4 2.200(9) 2_646 ?
Mn4 N9 2.137(9) 1_455 ?
Mn4 N19 2.278(7) . ?
Mn4 N20 2.248(7) . ?
Mn2 O1 2.442(10) . ?
Mn2 N2 2.182(8) . ?
Mn2 N6 2.167(9) 2_646 ?
Mn2 N14 2.143(8) 2_746 ?
Mn2 N21 2.250(7) . ?
Mn2 N22 2.304(8) . ?
O1 H1A 0.8706 . ?
O1 H1B 0.8703 . ?
N1 C1 1.162(14) . ?
N12 C12 1.167(12) . ?
N13 C13 1.156(12) . ?
N2 C2 1.120(13) . ?
N5 C5 1.145(11) . ?
N6 C6 1.124(12) . ?
N7 C7 1.122(13) . ?
N11 C11 1.136(11) . ?
N3 C3 1.120(13) . ?
N10 C10 1.174(12) . ?
N4 C4 1.132(13) . ?
N8 C8 1.164(13) . ?
N9 C9 1.172(12) . ?
N14 C14 1.140(11) . ?
N15 H15A 0.9100 . ?
N15 H15B 0.9100 . ?
N15 C15 1.505(13) . ?
N16 H16A 0.9100 . ?
N16 H16B 0.9100 . ?
N16 C16 1.472(11) . ?
N17 H17A 0.9100 . ?
N17 H17B 0.9100 . ?
N17 C29 1.505(12) . ?
N18 H18A 0.9100 . ?
N18 H18B 0.9100 . ?
N18 C30 1.487(11) . ?
N19 H19A 0.9100 . ?
N19 H19B 0.9100 . ?
N19 C43 1.487(11) . ?
N20 H20A 0.9100 . ?
N20 H20B 0.9100 . ?
N20 C44 1.459(11) . ?
N21 H21A 0.9100 . ?
N21 H21B 0.9100 . ?
N21 C57 1.475(11) . ?
N22 H22A 0.9100 . ?
N22 H22B 0.9100 . ?
N22 C58 1.480(12) . ?
C15 H15 1.0000 . ?
C15 H15C 1.0000 . ?
C15 C16 1.522(13) . ?
C15 C17 1.495(14) . ?
C15 C17A 1.505(15) . ?
C16 H16 1.0000 . ?
C16 C23 1.518(12) . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.386(13) . ?
C23 C28 1.372(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.416(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(17) . ?
C26 H26 0.9500 . ?
C26 C27 1.338(18) . ?
C27 H27 0.9500 . ?
C27 C28 1.426(15) . ?
C28 H28 0.9500 . ?
C29 H29 1.0000 . ?
C29 C30 1.525(13) . ?
C29 C31 1.523(13) . ?
C30 H30 1.0000 . ?
C30 H30A 1.0000 . ?
C30 C37 1.516(15) . ?
C30 C37A 1.548(14) . ?
C31 C32 1.375(14) . ?
C31 C36 1.379(13) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(14) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(16) . ?
C34 H34 0.9500 . ?
C34 C35 1.345(16) . ?
C35 H35 0.9500 . ?
C35 C36 1.401(14) . ?
C36 H36 0.9500 . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 H38 0.9500 . ?
C38 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C42 1.3900 . ?
C42 H42 0.9500 . ?
C43 H43 1.0000 . ?
C43 C44 1.521(13) . ?
C43 C45 1.547(12) . ?
C44 H44 1.0000 . ?
C44 C51 1.517(12) . ?
C45 C46 1.371(14) . ?
C45 C50 1.358(13) . ?
C46 H46 0.9500 . ?
C46 C47 1.374(13) . ?
C47 H47 0.9500 . ?
C47 C48 1.360(15) . ?
C48 H48 0.9500 . ?
C48 C49 1.386(14) . ?
C49 H49 0.9500 . ?
C49 C50 1.391(12) . ?
C50 H50 0.9500 . ?
C51 C52 1.370(14) . ?
C51 C56 1.393(15) . ?
C52 H52 0.9500 . ?
C52 C53 1.392(14) . ?
C53 H53 0.9500 . ?
C53 C54 1.333(18) . ?
C54 H54 0.9500 . ?
C54 C55 1.422(18) . ?
C55 H55 0.9500 . ?
C55 C56 1.385(15) . ?
C56 H56 0.9500 . ?
C57 H57 1.0000 . ?
C57 C58 1.546(13) . ?
C57 C59 1.504(12) . ?
C58 H58 1.0000 . ?
C58 C65 1.473(12) . ?
C59 C60 1.367(14) . ?
C59 C64 1.395(13) . ?
C60 H60 0.9500 . ?
C60 C61 1.414(15) . ?
C61 H61 0.9500 . ?
C61 C62 1.325(18) . ?
C62 H62 0.9500 . ?
C62 C63 1.34(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.420(16) . ?
C64 H64 0.9500 . ?
C65 C66 1.357(13) . ?
C65 C70 1.434(15) . ?
C66 H66 0.9500 . ?
C66 C67 1.406(14) . ?
C67 H67 0.9500 . ?
C67 C68 1.40(2) . ?
C68 H68 0.9500 . ?
C68 C69 1.326(18) . ?
C69 H69 0.9500 . ?
C69 C70 1.390(14) . ?
C70 H70 0.9500 . ?
O2 H2A 0.8703 . ?
O2 H2B 0.8705 . ?
O3 H3A 0.8702 . ?
O3 H3B 0.8703 . ?
O5 H5A 0.8702 . ?
O5 H5B 0.8702 . ?
O6 H6A 0.8701 . ?
O6 H6B 0.8708 . ?
N23 C71 1.109(13) . ?
C71 C72 1.455(14) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
N24 C73 1.16(2) . ?
C73 C74 1.40(2) . ?
C74 H74A 0.9802 . ?
C74 H74B 0.9804 . ?
C74 H74C 0.9800 . ?
C74 H74D 0.9804 . ?
C74 H74E 0.9803 . ?
C74 H74F 0.9804 . ?
C74 C73A 1.43(2) . ?
N25 C75 1.133(17) . ?
C75 C76 1.49(2) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
N26 C77 1.14(2) . ?
C77 C78 1.44(2) . ?
C78 H78A 0.9799 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9801 . ?
N24A C73A 1.14(2) . ?
C17A C22A 1.3900 . ?
C17A C18A 1.3900 . ?
C22A H22C 0.9500 . ?
C22A C21A 1.3900 . ?
C21A H21C 0.9500 . ?
C21A C20A 1.3900 . ?
C20A H20C 0.9500 . ?
C20A C19A 1.3900 . ?
C19A H19C 0.9500 . ?
C19A C18A 1.3900 . ?
C18A H18C 0.9500 . ?
C37A C42A 1.3900 . ?
C37A C38A 1.3900 . ?
C42A H42A 0.9500 . ?
C42A C41A 1.3900 . ?
C41A H41A 0.9500 . ?
C41A C40A 1.3900 . ?
C40A H40A 0.9500 . ?
C40A C39A 1.3900 . ?
C39A H39A 0.9500 . ?
C39A C38A 1.3900 . ?
C38A H38A 0.9500 . ?
N26A C77A 1.15(2) . ?
C77A C78A 1.43(3) . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 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
C1 Mo1 C2 136.7(3) . . ?
C1 Mo1 C6 72.1(4) . . ?
C1 Mo1 C7 146.1(4) . . ?
C12 Mo1 C1 86.3(4) . . ?
C12 Mo1 C13 174.6(3) . . ?
C12 Mo1 C2 83.6(4) . . ?
C12 Mo1 C5 101.9(4) . . ?
C12 Mo1 C6 86.5(4) . . ?
C12 Mo1 C7 85.1(4) . . ?
C13 Mo1 C1 96.9(4) . . ?
C13 Mo1 C2 96.9(4) . . ?
C13 Mo1 C6 90.4(4) . . ?
C13 Mo1 C7 89.9(4) . . ?
C2 Mo1 C6 148.3(3) . . ?
C5 Mo1 C1 70.7(5) . . ?
C5 Mo1 C13 83.2(4) . . ?
C5 Mo1 C2 70.5(4) . . ?
C5 Mo1 C6 141.2(4) . . ?
C5 Mo1 C7 143.2(4) . . ?
C7 Mo1 C2 74.6(4) . . ?
C7 Mo1 C6 74.7(3) . . ?
C11 Mo2 C10 105.1(4) . . ?
C11 Mo2 C4 87.1(4) . . ?
C11 Mo2 C8 85.1(4) . . ?
C11 Mo2 C9 85.5(4) . . ?
C11 Mo2 C14 172.6(3) . . ?
C3 Mo2 C11 85.1(4) . . ?
C3 Mo2 C10 69.5(4) . . ?
C3 Mo2 C4 135.5(3) . . ?
C3 Mo2 C8 147.9(4) . . ?
C3 Mo2 C9 74.5(4) . . ?
C3 Mo2 C14 96.2(4) . . ?
C4 Mo2 C10 70.5(4) . . ?
C8 Mo2 C10 142.6(4) . . ?
C8 Mo2 C4 74.2(4) . . ?
C8 Mo2 C9 74.4(3) . . ?
C9 Mo2 C10 141.1(4) . . ?
C9 Mo2 C4 148.2(4) . . ?
C14 Mo2 C10 82.2(4) . . ?
C14 Mo2 C4 97.0(4) . . ?
C14 Mo2 C8 90.0(4) . . ?
C14 Mo2 C9 87.8(4) . . ?
N1 Mn1 N15 83.7(3) . . ?
N1 Mn1 N16 157.3(3) . . ?
N7 Mn1 N1 97.2(4) 2_656 . ?
N7 Mn1 N15 127.9(4) 2_656 . ?
N7 Mn1 N16 102.1(3) 2_656 . ?
N11 Mn1 N1 95.9(4) . . ?
N11 Mn1 N7 102.2(4) . 2_656 ?
N11 Mn1 N15 129.7(4) . . ?
N11 Mn1 N16 91.8(3) . . ?
N15 Mn1 N16 75.0(3) . . ?
N12 Mn3 N3 94.8(3) . . ?
N12 Mn3 N8 103.2(4) . 2_746 ?
N12 Mn3 N17 96.4(3) . . ?
N12 Mn3 N18 147.5(3) . . ?
N3 Mn3 N17 155.7(3) . . ?
N3 Mn3 N18 83.1(3) . . ?
N8 Mn3 N3 99.1(4) 2_746 . ?
N8 Mn3 N17 99.2(3) 2_746 . ?
N8 Mn3 N18 109.2(3) 2_746 . ?
N18 Mn3 N17 75.9(3) . . ?
N13 Mn4 N4 99.3(3) . 2_646 ?
N13 Mn4 N9 101.1(4) . 1_455 ?
N13 Mn4 N19 100.2(3) . . ?
N13 Mn4 N20 125.6(4) . . ?
N4 Mn4 N19 155.2(3) 2_646 . ?
N4 Mn4 N20 81.5(3) 2_646 . ?
N9 Mn4 N4 93.0(3) 1_455 2_646 ?
N9 Mn4 N19 98.1(3) 1_455 . ?
N9 Mn4 N20 133.3(3) 1_455 . ?
N20 Mn4 N19 74.8(3) . . ?
N2 Mn2 O1 88.8(3) . . ?
N2 Mn2 N21 83.4(3) . . ?
N2 Mn2 N22 157.5(3) . . ?
N6 Mn2 O1 176.7(3) 2_646 . ?
N6 Mn2 N2 94.3(3) 2_646 . ?
N6 Mn2 N21 108.7(4) 2_646 . ?
N6 Mn2 N22 96.2(3) 2_646 . ?
N14 Mn2 O1 81.3(4) 2_746 . ?
N14 Mn2 N2 97.8(3) 2_746 . ?
N14 Mn2 N6 97.0(3) 2_746 2_646 ?
N14 Mn2 N21 154.2(4) 2_746 . ?
N14 Mn2 N22 100.6(3) 2_746 . ?
N21 Mn2 O1 73.0(4) . . ?
N21 Mn2 N22 74.4(3) . . ?
N22 Mn2 O1 81.4(3) . . ?
Mn2 O1 H1A 115.6 . . ?
Mn2 O1 H1B 122.4 . . ?
H1A O1 H1B 104.5 . . ?
C1 N1 Mn1 158.3(9) . . ?
C12 N12 Mn3 175.2(8) . . ?
C13 N13 Mn4 171.2(8) . . ?
C2 N2 Mn2 156.4(8) . . ?
C6 N6 Mn2 159.7(9) . 2_656 ?
C7 N7 Mn1 157.0(9) . 2_646 ?
C11 N11 Mn1 173.2(8) . . ?
C3 N3 Mn3 154.6(9) . . ?
C4 N4 Mn4 154.0(9) . 2_656 ?
C8 N8 Mn3 153.2(9) . 2_756 ?
C9 N9 Mn4 166.2(8) . 1_655 ?
C14 N14 Mn2 171.9(8) . 2_756 ?
Mn1 N15 H15A 108.9 . . ?
Mn1 N15 H15B 108.9 . . ?
H15A N15 H15B 107.8 . . ?
C15 N15 Mn1 113.2(6) . . ?
C15 N15 H15A 108.9 . . ?
C15 N15 H15B 108.9 . . ?
Mn1 N16 H16A 109.4 . . ?
Mn1 N16 H16B 109.4 . . ?
H16A N16 H16B 108.0 . . ?
C16 N16 Mn1 111.1(6) . . ?
C16 N16 H16A 109.4 . . ?
C16 N16 H16B 109.4 . . ?
Mn3 N17 H17A 109.3 . . ?
Mn3 N17 H17B 109.3 . . ?
H17A N17 H17B 107.9 . . ?
C29 N17 Mn3 111.7(6) . . ?
C29 N17 H17A 109.3 . . ?
C29 N17 H17B 109.3 . . ?
Mn3 N18 H18A 108.8 . . ?
Mn3 N18 H18B 108.8 . . ?
H18A N18 H18B 107.7 . . ?
C30 N18 Mn3 113.9(5) . . ?
C30 N18 H18A 108.8 . . ?
C30 N18 H18B 108.8 . . ?
Mn4 N19 H19A 109.4 . . ?
Mn4 N19 H19B 109.4 . . ?
H19A N19 H19B 108.0 . . ?
C43 N19 Mn4 111.2(6) . . ?
C43 N19 H19A 109.4 . . ?
C43 N19 H19B 109.4 . . ?
Mn4 N20 H20A 108.4 . . ?
Mn4 N20 H20B 108.4 . . ?
H20A N20 H20B 107.5 . . ?
C44 N20 Mn4 115.3(5) . . ?
C44 N20 H20A 108.4 . . ?
C44 N20 H20B 108.4 . . ?
Mn2 N21 H21A 108.5 . . ?
Mn2 N21 H21B 108.5 . . ?
H21A N21 H21B 107.5 . . ?
C57 N21 Mn2 115.3(5) . . ?
C57 N21 H21A 108.5 . . ?
C57 N21 H21B 108.5 . . ?
Mn2 N22 H22A 109.4 . . ?
Mn2 N22 H22B 109.4 . . ?
H22A N22 H22B 108.0 . . ?
C58 N22 Mn2 111.3(6) . . ?
C58 N22 H22A 109.4 . . ?
C58 N22 H22B 109.4 . . ?
N1 C1 Mo1 175.1(10) . . ?
N12 C12 Mo1 175.4(7) . . ?
N13 C13 Mo1 178.5(11) . . ?
N2 C2 Mo1 174.7(10) . . ?
N5 C5 Mo1 174.5(11) . . ?
N6 C6 Mo1 175.4(9) . . ?
N7 C7 Mo1 177.5(10) . . ?
N11 C11 Mo2 174.9(8) . . ?
N3 C3 Mo2 176.3(10) . . ?
N10 C10 Mo2 177.5(12) . . ?
N4 C4 Mo2 177.2(10) . . ?
N8 C8 Mo2 176.7(9) . . ?
N9 C9 Mo2 176.3(9) . . ?
N14 C14 Mo2 176.8(9) . . ?
N15 C15 H15 108.0 . . ?
N15 C15 H15C 106.7 . . ?
N15 C15 C16 107.2(8) . . ?
N15 C15 C17A 114.2(13) . . ?
C16 C15 H15 108.0 . . ?
C16 C15 H15C 106.7 . . ?
C17 C15 N15 109.7(11) . . ?
C17 C15 H15 108.0 . . ?
C17 C15 C16 115.6(11) . . ?
C17A C15 H15C 106.7 . . ?
C17A C15 C16 114.8(12) . . ?
N16 C16 C15 108.1(8) . . ?
N16 C16 H16 107.1 . . ?
N16 C16 C23 114.2(7) . . ?
C15 C16 H16 107.1 . . ?
C23 C16 C15 112.8(8) . . ?
C23 C16 H16 107.1 . . ?
C18 C17 C15 120.7(14) . . ?
C18 C17 C22 120.0 . . ?
C22 C17 C15 119.3(14) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C16 120.5(8) . . ?
C28 C23 C16 119.4(9) . . ?
C28 C23 C24 120.0(9) . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.9(10) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(10) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.5 . . ?
C27 C26 C25 119.0(11) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 H27 118.8 . . ?
C26 C27 C28 122.4(12) . . ?
C28 C27 H27 118.8 . . ?
C23 C28 C27 118.6(11) . . ?
C23 C28 H28 120.7 . . ?
C27 C28 H28 120.7 . . ?
N17 C29 H29 108.3 . . ?
N17 C29 C30 108.3(7) . . ?
N17 C29 C31 111.5(8) . . ?
C30 C29 H29 108.3 . . ?
C31 C29 H29 108.3 . . ?
C31 C29 C30 112.2(8) . . ?
N18 C30 C29 107.5(7) . . ?
N18 C30 H30 109.2 . . ?
N18 C30 H30A 106.8 . . ?
N18 C30 C37 107.6(12) . . ?
N18 C30 C37A 112.5(11) . . ?
C29 C30 H30 109.2 . . ?
C29 C30 H30A 106.8 . . ?
C29 C30 C37A 115.9(11) . . ?
C37 C30 C29 114.0(13) . . ?
C37 C30 H30 109.2 . . ?
C37A C30 H30A 106.8 . . ?
C32 C31 C29 121.3(9) . . ?
C32 C31 C36 118.9(9) . . ?
C36 C31 C29 119.7(9) . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(10) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.5 . . ?
C34 C33 C32 119.0(10) . . ?
C34 C33 H33 120.5 . . ?
C33 C34 H34 119.2 . . ?
C35 C34 C33 121.7(11) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 H35 120.6 . . ?
C34 C35 C36 118.7(10) . . ?
C36 C35 H35 120.6 . . ?
C31 C36 C35 121.3(10) . . ?
C31 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C38 C37 C30 120.1(16) . . ?
C38 C37 C42 120.0 . . ?
C42 C37 C30 119.9(16) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42 120.0 . . ?
N19 C43 H43 107.1 . . ?
N19 C43 C44 109.1(8) . . ?
N19 C43 C45 115.6(8) . . ?
C44 C43 H43 107.1 . . ?
C44 C43 C45 110.3(8) . . ?
C45 C43 H43 107.1 . . ?
N20 C44 C43 109.3(7) . . ?
N20 C44 H44 107.4 . . ?
N20 C44 C51 114.2(7) . . ?
C43 C44 H44 107.4 . . ?
C51 C44 C43 110.9(7) . . ?
C51 C44 H44 107.4 . . ?
C46 C45 C43 119.4(8) . . ?
C50 C45 C43 120.3(9) . . ?
C50 C45 C46 120.2(8) . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.3(9) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.7(10) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C49 120.8(9) . . ?
C49 C48 H48 119.6 . . ?
C48 C49 H49 120.7 . . ?
C48 C49 C50 118.5(9) . . ?
C50 C49 H49 120.7 . . ?
C45 C50 C49 120.4(9) . . ?
C45 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C52 C51 C44 121.6(9) . . ?
C52 C51 C56 117.3(9) . . ?
C56 C51 C44 121.1(9) . . ?
C51 C52 H52 118.7 . . ?
C51 C52 C53 122.7(11) . . ?
C53 C52 H52 118.7 . . ?
C52 C53 H53 120.3 . . ?
C54 C53 C52 119.4(12) . . ?
C54 C53 H53 120.3 . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 120.9(11) . . ?
C55 C54 H54 119.5 . . ?
C54 C55 H55 121.0 . . ?
C56 C55 C54 118.1(12) . . ?
C56 C55 H55 121.0 . . ?
C51 C56 H56 119.2 . . ?
C55 C56 C51 121.6(11) . . ?
C55 C56 H56 119.2 . . ?
N21 C57 H57 107.9 . . ?
N21 C57 C58 108.8(7) . . ?
N21 C57 C59 112.8(7) . . ?
C58 C57 H57 107.9 . . ?
C59 C57 H57 107.9 . . ?
C59 C57 C58 111.5(7) . . ?
N22 C58 C57 107.5(7) . . ?
N22 C58 H58 106.9 . . ?
C57 C58 H58 106.9 . . ?
C65 C58 N22 116.1(8) . . ?
C65 C58 C57 111.9(8) . . ?
C65 C58 H58 106.9 . . ?
C60 C59 C57 121.8(9) . . ?
C60 C59 C64 117.8(9) . . ?
C64 C59 C57 120.5(9) . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 120.0(10) . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 119.0 . . ?
C62 C61 C60 122.0(11) . . ?
C62 C61 H61 119.0 . . ?
C61 C62 H62 120.2 . . ?
C61 C62 C63 119.6(11) . . ?
C63 C62 H62 120.2 . . ?
C62 C63 H63 119.7 . . ?
C62 C63 C64 120.7(11) . . ?
C64 C63 H63 119.7 . . ?
C59 C64 C63 119.9(11) . . ?
C59 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C66 C65 C58 122.6(10) . . ?
C66 C65 C70 116.9(9) . . ?
C70 C65 C58 120.4(9) . . ?
C65 C66 H66 118.8 . . ?
C65 C66 C67 122.3(12) . . ?
C67 C66 H66 118.8 . . ?
C66 C67 H67 120.3 . . ?
C68 C67 C66 119.3(12) . . ?
C68 C67 H67 120.3 . . ?
C67 C68 H68 120.4 . . ?
C69 C68 C67 119.2(10) . . ?
C69 C68 H68 120.4 . . ?
C68 C69 H69 118.7 . . ?
C68 C69 C70 122.7(12) . . ?
C70 C69 H69 118.7 . . ?
C65 C70 H70 120.2 . . ?
C69 C70 C65 119.6(10) . . ?
C69 C70 H70 120.2 . . ?
H2A O2 H2B 104.5 . . ?
H3A O3 H3B 104.5 . . ?
H5A O5 H5B 109.5 . . ?
H6A O6 H6B 109.4 . . ?
N23 C71 C72 177.6(13) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N24 C73 C74 169(3) . . ?
C73 C74 H74A 110.9 . . ?
C73 C74 H74B 108.1 . . ?
C73 C74 H74C 109.4 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
H74D C74 H74E 109.5 . . ?
H74D C74 H74F 109.4 . . ?
H74E C74 H74F 109.5 . . ?
C73A C74 H74D 109.2 . . ?
C73A C74 H74E 110.0 . . ?
C73A C74 H74F 109.3 . . ?
N25 C75 C76 174.8(15) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N26 C77 C78 175(3) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N24A C73A C74 170(3) . . ?
C22A C17A C15 123.4(17) . . ?
C22A C17A C18A 120.0 . . ?
C18A C17A C15 116.5(17) . . ?
C17A C22A H22C 120.0 . . ?
C17A C22A C21A 120.0 . . ?
C21A C22A H22C 120.0 . . ?
C22A C21A H21C 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C20A C21A H21C 120.0 . . ?
C21A C20A H20C 120.0 . . ?
C21A C20A C19A 120.0 . . ?
C19A C20A H20C 120.0 . . ?
C20A C19A H19C 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C18A C19A H19C 120.0 . . ?
C17A C18A H18C 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18C 120.0 . . ?
C42A C37A C30 120.8(14) . . ?
C42A C37A C38A 120.0 . . ?
C38A C37A C30 118.3(14) . . ?
C37A C42A H42A 120.0 . . ?
C37A C42A C41A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C40A C41A C42A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C41A C40A C39A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
N26A C77A C78A 171(4) . . ?
C77A C78A H78D 109.5 . . ?
C77A C78A H78E 109.5 . . ?
C77A C78A H78F 109.5 . . ?
H78D C78A H78E 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 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
_geom_hbond_publ_flag
O1 H1A N5 0.87 2.31 3.171(17) 172.0 . yes
N15 H15A N5 0.91 2.35 3.250(15) 169.7 . yes
N15 H15B N24A 0.91 2.55 3.36(3) 149.2 . yes
N16 H16A N23 0.91 2.46 3.312(15) 156.5 2_656 yes
N16 H16B O5 0.91 2.58 3.493(15) 178.1 . yes
N17 H17A O6 0.91 2.55 3.429(15) 162.8 . yes
N17 H17B N24 0.91 2.51 3.25(3) 138.7 2_646 yes
N18 H18A N23 0.91 2.54 3.441(16) 168.9 1_655 yes
N18 H18B N10 0.91 2.66 3.510(16) 156.2 . yes
N19 H19A N24 0.91 2.68 3.30(3) 126.3 . yes
N19 H19B O2 0.91 2.14 3.012(16) 160.4 . yes
N20 H20A N10 0.91 2.42 3.298(15) 161.9 2_646 yes
N20 H20B N26 0.91 3.13 3.69(3) 122.2 1_455 yes
N22 H22A O3 0.91 2.50 3.245(13) 139.4 . yes
O2 H2A N13 0.87 2.59 3.340(15) 145.3 . yes
O2 H2B N5 0.87 2.39 3.132(18) 142.9 . yes
O3 H3A N10 0.87 2.67 3.063(16) 108.8 2_746 yes
O5 H5A N8 0.87 2.45 3.318(15) 175.4 . yes
O5 H5B N26 0.87 2.16 2.96(3) 151.3 . yes
O5 H5B N26A 0.87 2.67 3.46(5) 151.6 . yes
O6 H6A N25 0.87 2.40 3.14(2) 143.5 . yes
O6 H6B N6 0.87 2.50 3.341(15) 161.9 . yes

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
Mn1 N15 C15 C16 -41.3(10) . . . . ?
Mn1 N15 C15 C17 -167.5(10) . . . . ?
Mn1 N15 C15 C17A -169.6(13) . . . . ?
Mn1 N16 C16 C15 -44.0(9) . . . . ?
Mn1 N16 C16 C23 -170.5(6) . . . . ?
Mn3 N17 C29 C30 -38.9(9) . . . . ?
Mn3 N17 C29 C31 -162.8(6) . . . . ?
Mn3 N18 C30 C29 -42.3(8) . . . . ?
Mn3 N18 C30 C37 -165.5(13) . . . . ?
Mn3 N18 C30 C37A -171.0(11) . . . . ?
Mn4 N19 C43 C44 -42.9(9) . . . . ?
Mn4 N19 C43 C45 -167.8(7) . . . . ?
Mn4 N20 C44 C43 -33.1(9) . . . . ?
Mn4 N20 C44 C51 -158.0(6) . . . . ?
Mn2 N21 C57 C58 -34.4(10) . . . . ?
Mn2 N21 C57 C59 -158.7(6) . . . . ?
Mn2 N22 C58 C57 -45.4(9) . . . . ?
Mn2 N22 C58 C65 -171.6(7) . . . . ?
N15 C15 C16 N16 55.6(10) . . . . ?
N15 C15 C16 C23 -177.1(7) . . . . ?
N15 C15 C17 C18 -121.8(14) . . . . ?
N15 C15 C17 C22 58.6(16) . . . . ?
N15 C15 C17A C22A 75(2) . . . . ?
N15 C15 C17A C18A -102.3(17) . . . . ?
N16 C16 C23 C24 60.1(12) . . . . ?
N16 C16 C23 C28 -120.6(10) . . . . ?
N17 C29 C30 N18 52.2(9) . . . . ?
N17 C29 C30 C37 171.4(13) . . . . ?
N17 C29 C30 C37A 179.0(12) . . . . ?
N17 C29 C31 C32 55.9(12) . . . . ?
N17 C29 C31 C36 -120.8(10) . . . . ?
N18 C30 C37 C38 -109.1(17) . . . . ?
N18 C30 C37 C42 68.3(17) . . . . ?
N18 C30 C37A C42A 78.5(16) . . . . ?
N18 C30 C37A C38A -90.3(15) . . . . ?
N19 C43 C44 N20 49.5(10) . . . . ?
N19 C43 C44 C51 176.3(7) . . . . ?
N19 C43 C45 C46 51.4(12) . . . . ?
N19 C43 C45 C50 -133.7(10) . . . . ?
N20 C44 C51 C52 -130.2(10) . . . . ?
N20 C44 C51 C56 48.8(12) . . . . ?
N21 C57 C58 N22 51.9(11) . . . . ?
N21 C57 C58 C65 -179.5(8) . . . . ?
N21 C57 C59 C60 55.0(12) . . . . ?
N21 C57 C59 C64 -124.8(10) . . . . ?
N22 C58 C65 C66 -125.2(11) . . . . ?
N22 C58 C65 C70 58.5(13) . . . . ?
C15 C16 C23 C24 -63.9(11) . . . . ?
C15 C16 C23 C28 115.4(10) . . . . ?
C15 C17 C18 C19 -179.6(16) . . . . ?
C15 C17 C22 C21 179.6(16) . . . . ?
C15 C17A C22A C21A -177(2) . . . . ?
C15 C17A C18A C19A 178(2) . . . . ?
C16 C15 C17 C18 117.0(14) . . . . ?
C16 C15 C17 C22 -62.7(16) . . . . ?
C16 C15 C17A C22A -49(2) . . . . ?
C16 C15 C17A C18A 133.3(15) . . . . ?
C16 C23 C24 C25 177.8(9) . . . . ?
C16 C23 C28 C27 -177.4(10) . . . . ?
C17 C15 C16 N16 178.3(12) . . . . ?
C17 C15 C16 C23 -54.5(15) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
C23 C24 C25 C26 2.3(16) . . . . ?
C24 C23 C28 C27 1.8(16) . . . . ?
C24 C25 C26 C27 -3.6(18) . . . . ?
C25 C26 C27 C28 4(2) . . . . ?
C26 C27 C28 C23 -3(2) . . . . ?
C28 C23 C24 C25 -1.4(15) . . . . ?
C29 C30 C37 C38 131.8(16) . . . . ?
C29 C30 C37 C42 -50.8(18) . . . . ?
C29 C30 C37A C42A -45.7(17) . . . . ?
C29 C30 C37A C38A 145.5(12) . . . . ?
C29 C31 C32 C33 -177.6(10) . . . . ?
C29 C31 C36 C35 177.1(10) . . . . ?
C30 C29 C31 C32 -65.7(12) . . . . ?
C30 C29 C31 C36 117.6(10) . . . . ?
C30 C37 C38 C39 177(2) . . . . ?
C30 C37 C42 C41 -177(2) . . . . ?
C30 C37A C42A C41A -168.6(18) . . . . ?
C30 C37A C38A C39A 168.9(17) . . . . ?
C31 C29 C30 N18 175.7(8) . . . . ?
C31 C29 C30 C37 -65.1(15) . . . . ?
C31 C29 C30 C37A -57.5(14) . . . . ?
C31 C32 C33 C34 0.9(18) . . . . ?
C32 C31 C36 C35 0.3(16) . . . . ?
C32 C33 C34 C35 0(2) . . . . ?
C33 C34 C35 C36 0(2) . . . . ?
C34 C35 C36 C31 0.1(18) . . . . ?
C36 C31 C32 C33 -0.8(17) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C37 0.0 . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
C43 C44 C51 C52 105.7(11) . . . . ?
C43 C44 C51 C56 -75.3(11) . . . . ?
C43 C45 C46 C47 173.3(9) . . . . ?
C43 C45 C50 C49 -174.7(9) . . . . ?
C44 C43 C45 C46 -72.9(11) . . . . ?
C44 C43 C45 C50 102.0(10) . . . . ?
C44 C51 C52 C53 179.7(9) . . . . ?
C44 C51 C56 C55 -179.5(10) . . . . ?
C45 C43 C44 N20 177.5(7) . . . . ?
C45 C43 C44 C51 -55.7(10) . . . . ?
C45 C46 C47 C48 1.8(15) . . . . ?
C46 C45 C50 C49 0.1(14) . . . . ?
C46 C47 C48 C49 -0.6(16) . . . . ?
C47 C48 C49 C50 -0.9(16) . . . . ?
C48 C49 C50 C45 1.1(15) . . . . ?
C50 C45 C46 C47 -1.6(15) . . . . ?
C51 C52 C53 C54 -0.6(17) . . . . ?
C52 C51 C56 C55 -0.4(16) . . . . ?
C52 C53 C54 C55 0.4(18) . . . . ?
C53 C54 C55 C56 -0.3(18) . . . . ?
C54 C55 C56 C51 0.3(17) . . . . ?
C56 C51 C52 C53 0.6(15) . . . . ?
C57 C58 C65 C66 110.9(11) . . . . ?
C57 C58 C65 C70 -65.4(12) . . . . ?
C57 C59 C60 C61 179.8(10) . . . . ?
C57 C59 C64 C63 178.9(11) . . . . ?
C58 C57 C59 C60 -67.8(12) . . . . ?
C58 C57 C59 C64 112.5(11) . . . . ?
C58 C65 C66 C67 -176.0(10) . . . . ?
C58 C65 C70 C69 175.0(9) . . . . ?
C59 C57 C58 N22 176.9(8) . . . . ?
C59 C57 C58 C65 -54.5(11) . . . . ?
C59 C60 C61 C62 3.6(19) . . . . ?
C60 C59 C64 C63 -0.9(17) . . . . ?
C60 C61 C62 C63 -5(2) . . . . ?
C61 C62 C63 C64 4(2) . . . . ?
C62 C63 C64 C59 -1(2) . . . . ?
C64 C59 C60 C61 -0.4(16) . . . . ?
C65 C66 C67 C68 1.5(18) . . . . ?
C66 C65 C70 C69 -1.5(14) . . . . ?
C66 C67 C68 C69 -2.3(18) . . . . ?
C67 C68 C69 C70 1.2(18) . . . . ?
C68 C69 C70 C65 0.7(16) . . . . ?
C70 C65 C66 C67 0.4(15) . . . . ?
C17A C15 C16 N16 -176.4(14) . . . . ?
C17A C15 C16 C23 -49.1(17) . . . . ?
C17A C22A C21A C20A 0.0 . . . . ?
C22A C17A C18A C19A 0.0 . . . . ?
C22A C21A C20A C19A 0.0 . . . . ?
C21A C20A C19A C18A 0.0 . . . . ?
C20A C19A C18A C17A 0.0 . . . . ?
C18A C17A C22A C21A 0.0 . . . . ?
C37A C42A C41A C40A 0.0 . . . . ?
C42A C37A C38A C39A 0.0 . . . . ?
C42A C41A C40A C39A 0.0 . . . . ?
C41A C40A C39A C38A 0.0 . . . . ?
C40A C39A C38A C37A 0.0 . . . . ?
C38A C37A C42A C41A 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.893(12)
2 0.107(12)

# start Validation Reply Form
_vrf_PLAT420_1ss_0m              
;
PROBLEM: D-H Bond Without Acceptor  O3       --H3A      .     Please Check
         D-H Bond Without Acceptor  O3       --H3B      .     Please Check
RESPONSE: Checked, there is no suitable acceptor atom found for O3 --
H3A to form h-bond. Checked, there is no suitable acceptor atom found for 
O3 --H3B to form h-bond.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20211224xfxd3_0m
_database_code_depnum_ccdc_archive 'CCDC 2220890'
loop_
_audit_author_name
_audit_author_address
'Fangxue Xu'
;NanJingUnversity
China
;
_audit_update_record             
;
2023-03-24 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;
_audit_creation_date             2023-03-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C19 H29.6 Mn2 Mo N11 O0.8, 2(C2 H3 N), 0.5(H2 O), 2[C2H3N], 0.5[H2O]'
_chemical_formula_sum            'C27 H43.60 Mn2 Mo N15 O1.80'
_chemical_formula_weight         812.99
_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'
Mn Mn 0.3368 0.7283 '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                   7.9030(6)
_cell_length_b                   14.1521(10)
_cell_length_c                   18.6565(14)
_cell_angle_alpha                71.456(2)
_cell_angle_beta                 78.641(2)
_cell_angle_gamma                88.548(2)
_cell_volume                     1938.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7089
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.881
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1065 before and 0.0433 after correction.
The Ratio of minimum to maximum transmission is 0.6207.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14170
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.350
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON 100'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   TXS
_diffrn_source_type              'Rotaing Anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5801
_reflns_number_total             7057
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.10-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.483
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         7057
_refine_ls_number_restraints     641
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      1.042
_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)+(0.0585P)²+3.6285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1353
_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, 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
 C16-C15 = C16-C17 = C18-C17 = C18-C19 = C14-C19 = C14-C15 = C15A-C14A = C19A-
 C14A = C18A-C19A = C18A-C17A = C17A-C16A = C15A-C16A
 1.53 with sigma of 0.005
 C9-C10 = C11-C10 = C11-C12 = C13-C12 = C13-C8 = C8A-C9A = C9-C8 = C8A-C13A =
 C13A-C12A = C11A-C12A = C11A-C10A = C10A-C9A
 1.53 with sigma of 0.005
 C16A-C18A
 2.6 with sigma of 0.005
 C17A-C19A
 2.6 with sigma of 0.005
 C15-C19
 2.6 with sigma of 0.005
 C16-C14
 2.6 with sigma of 0.005
 C18-C14
 2.6 with sigma of 0.005
 C13A-C11A
 2.6 with sigma of 0.005
 C10A-C12A
 2.6 with sigma of 0.005
 C11A-C9A
 2.6 with sigma of 0.005
 N8-C8 \\sim N8A-C8A
 with sigma of 0.02
 N9-C9A \\sim N9-C9
 with sigma of 0.02
 C11A-C12A \\sim C11-C12
 with sigma of 0.02
 N10-C14 \\sim N10A-C14A
 with sigma of 0.02
 C21A-C20A \\sim C21-C20
 with sigma of 0.02
 N13A-C21A \\sim N13-C21
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N9 \\sim N8A \\sim C10 \\sim C9A \\sim C8 \\sim C13A \\sim C11A \\sim C12 \\sim
C9 \\sim C10A \\sim C11 \\sim C12A \\sim C13 \\sim C8A \\sim N8: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N11 \\sim N10A \\sim C14 \\sim C16 \\sim C15A \\sim C19A \\sim C17A \\sim C18
\\sim C15 \\sim C16A \\sim C17 \\sim C18A \\sim C19 \\sim C14A \\sim N10:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C21A \\sim C20A \\sim N13A \\sim C20 \\sim C21 \\sim N13: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C10, C11, N8, C8, C13, C12, C9, N9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N8A, C10A, C8A, C9A, C12A, C13A, C11A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H9BC)=Sof(H9BD)=Sof(N8A)=Sof(H8AA)=Sof(H8AB)=Sof(C9A)=Sof(H9A)=Sof(C13A)=
 Sof(H13A)=Sof(H13B)=Sof(C11A)=Sof(H11E)=Sof(H11F)=Sof(C10A)=Sof(H10E)=
 Sof(H10F)=Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C8A)=Sof(H8A)=1-FVAR(1)
 Sof(H9AA)=Sof(H9AB)=Sof(C10)=Sof(H10C)=Sof(H10D)=Sof(C8)=Sof(H8)=Sof(C12)=
 Sof(H12A)=Sof(H12B)=Sof(C9)=Sof(H9)=Sof(C11)=Sof(H11G)=Sof(H11H)=Sof(C13)=
 Sof(H13C)=Sof(H13D)=Sof(N8)=Sof(H8B)=Sof(H8C)=FVAR(1)
 Sof(H11C)=Sof(H11D)=Sof(N10A)=Sof(H10A)=Sof(H10B)=Sof(C15A)=Sof(H15A)=
 Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(C16A)=
 Sof(H16C)=Sof(H16D)=Sof(C18A)=Sof(H18C)=Sof(H18D)=Sof(C14A)=Sof(H14A)=1-FVAR(2)
 Sof(H11A)=Sof(H11B)=Sof(C14)=Sof(H14)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C18)=
 Sof(H18A)=Sof(H18B)=Sof(C15)=Sof(H15)=Sof(C17)=Sof(H17C)=Sof(H17D)=Sof(C19)=
 Sof(H19C)=Sof(H19D)=Sof(N10)=Sof(H10G)=Sof(H10H)=FVAR(2)
 Sof(C21A)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(N13A)=1-FVAR(3)
 Sof(C20)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C21)=Sof(N13)=FVAR(3)
 Fixed Sof: O1(0.8) H1A(0.8) H1B(0.8) O2(0.5) H2A(0.5) H2B(0.5)
6.a Free rotating group:
 O2(H2A,H2B)
6.b Rotating group:
 O1(H1A,H1B)
6.c Ternary CH refined with riding coordinates:
 C14(H14), C9A(H9A), C8(H8), C15A(H15A), C9(H9), C8A(H8A), C15(H15), C14A(H14A)
6.d Secondary CH2 refined with riding coordinates:
 N9(H9BC,H9BD), N9(H9AA,H9AB), N11(H11A,H11B), N11(H11C,H11D), N8A(H8AA,H8AB),
 N10A(H10A,H10B), C10(H10C,H10D), C16(H16A,H16B), C19A(H19A,H19B), C13A(H13A,
 H13B), C17A(H17A,H17B), C18(H18A,H18B), C11A(H11E,H11F), C12(H12A,H12B),
 C10A(H10E,H10F), C11(H11G,H11H), C12A(H12C,H12D), C13(H13C,H13D), N8(H8B,H8C),
 C16A(H16C,H16D), C17(H17C,H17D), C18A(H18C,H18D), C19(H19C,H19D), N10(H10G,
 H10H)
6.e Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C20A(H20A,H20B,H20C), C20(H20D,H20E,H20F)
;
_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
Mo1 Mo 0.77826(4) 0.26909(2) 0.45668(2) 0.03880(13) Uani 1 1 d . . . . .
Mn2 Mn 0.79503(8) -0.05026(5) 0.36704(4) 0.04086(18) Uani 1 1 d . . . . .
Mn1 Mn 0.31921(8) 0.52973(5) 0.33146(4) 0.04277(19) Uani 1 1 d . . . . .
N7 N 0.5649(5) -0.1429(3) 0.4217(2) 0.0463(9) Uani 1 1 d . . . . .
N4 N 1.0802(5) 0.4486(3) 0.3959(3) 0.0526(10) Uani 1 1 d . . . . .
N6 N 0.9660(5) -0.1387(3) 0.4316(3) 0.0567(11) Uani 1 1 d . . . . .
N3 N 0.6915(6) 0.3831(3) 0.5893(3) 0.0555(11) Uani 1 1 d . . . . .
N1 N 0.5017(5) 0.4211(3) 0.3721(3) 0.0577(11) Uani 1 1 d . . . . .
N2 N 0.7264(5) 0.0649(3) 0.4153(3) 0.0564(11) Uani 1 1 d . . . . .
C1 C 0.5991(6) 0.3664(3) 0.3998(3) 0.0457(11) Uani 1 1 d . . . . .
C6 C 1.0525(6) -0.1827(3) 0.4716(3) 0.0481(12) Uani 1 1 d . . . . .
C3 C 0.7198(6) 0.3434(3) 0.5437(3) 0.0445(11) Uani 1 1 d . . . . .
C2 C 0.7390(6) 0.1367(3) 0.4303(3) 0.0474(11) Uani 1 1 d . . . . .
C7 C 0.4448(6) -0.1880(3) 0.4624(3) 0.0443(11) Uani 1 1 d . . . . .
N9 N 0.5331(7) 0.6291(4) 0.2411(3) 0.0813(15) Uani 1 1 d D U . . .
H9BC H 0.586752 0.664891 0.263565 0.098 Uiso 0.592(10) 1 calc R U P A 2
H9BD H 0.612664 0.590096 0.223255 0.098 Uiso 0.592(10) 1 calc R U P A 2
H9AA H 0.617801 0.642009 0.263797 0.098 Uiso 0.408(10) 1 calc R U P A 1
H9AB H 0.580172 0.598592 0.206058 0.098 Uiso 0.408(10) 1 calc R U P A 1
C4 C 0.9712(6) 0.3875(3) 0.4195(3) 0.0441(10) Uani 1 1 d . . . . .
N11 N 1.0131(7) 0.0510(4) 0.2810(3) 0.0878(16) Uani 1 1 d . U . . .
H11A H 1.038882 0.099979 0.299501 0.105 Uiso 0.538(9) 1 calc R U P B 1
H11B H 1.108955 0.014946 0.275460 0.105 Uiso 0.538(9) 1 calc R U P B 1
H11C H 1.000171 0.114934 0.281327 0.105 Uiso 0.462(9) 1 calc R U P B 2
H11D H 1.116964 0.030477 0.293100 0.105 Uiso 0.462(9) 1 calc R U P B 2
C22 C 0.7627(7) 0.6196(4) 0.4362(3) 0.0639(15) Uani 1 1 d . . . . .
H22A H 0.862997 0.578165 0.443625 0.096 Uiso 1 1 calc R U . . .
H22B H 0.660623 0.577142 0.443481 0.096 Uiso 1 1 calc R U . . .
H22C H 0.742483 0.655712 0.473941 0.096 Uiso 1 1 calc R U . . .
N8A N 0.176(2) 0.6510(10) 0.2534(12) 0.092(4) Uani 0.592(10) 1 d D U P A 2
H8AA H 0.122070 0.623379 0.225754 0.110 Uiso 0.592(10) 1 calc R U P A 2
H8AB H 0.094664 0.676291 0.283228 0.110 Uiso 0.592(10) 1 calc R U P A 2
C5 C 0.9226(9) 0.2815(4) 0.3445(4) 0.0700(16) Uani 1 1 d . . . . .
O1 O 0.2947(8) 0.4444(4) 0.2414(3) 0.0876(18) Uani 0.8 1 d . . P A .
H1A H 0.228858 0.389841 0.264859 0.131 Uiso 0.8 1 d R U P . .
H1B H 0.395756 0.422384 0.225837 0.131 Uiso 0.8 1 d R U P . .
C23 C 0.7941(10) 0.6886(5) 0.3610(4) 0.0802(18) Uani 1 1 d . . . . .
N10A N 0.713(4) -0.0180(18) 0.2569(15) 0.102(4) Uani 0.462(9) 1 d D U P B 2
H10A H 0.717470 -0.074741 0.243709 0.122 Uiso 0.462(9) 1 calc R U P B 2
H10B H 0.600325 -0.000504 0.263265 0.122 Uiso 0.462(9) 1 calc R U P B 2
N5 N 0.9987(10) 0.2894(5) 0.2822(4) 0.112(3) Uani 1 1 d . . . . .
N12 N 0.8194(12) 0.7426(7) 0.3008(4) 0.140(3) Uani 1 1 d . . . . .
C21A C 0.379(4) 0.104(3) 0.3277(13) 0.135(7) Uani 0.57(3) 1 d D U P C 2
C10 C 0.574(3) 0.8023(16) 0.1394(17) 0.124(4) Uani 0.408(10) 1 d D U P A 1
H10C H 0.626195 0.775402 0.097525 0.148 Uiso 0.408(10) 1 calc R U P A 1
H10D H 0.667917 0.821750 0.160449 0.148 Uiso 0.408(10) 1 calc R U P A 1
C20A C 0.301(5) 0.139(3) 0.3941(15) 0.130(8) Uani 0.57(3) 1 d D U P C 2
H20A H 0.298749 0.211506 0.376474 0.195 Uiso 0.57(3) 1 calc R U P C 2
H20B H 0.370763 0.116868 0.434135 0.195 Uiso 0.57(3) 1 calc R U P C 2
H20C H 0.183302 0.110113 0.415301 0.195 Uiso 0.57(3) 1 calc R U P C 2
O2 O 0.3107(15) 0.8795(10) 0.3018(6) 0.108(4) Uani 0.5 1 d G . P . .
H2A H 0.333327 0.864410 0.259318 0.162 Uiso 0.5 1 d G U P . .
H2B H 0.214146 0.846769 0.327098 0.162 Uiso 0.5 1 d G U P . .
C14 C 0.882(2) 0.0121(10) 0.1877(5) 0.109(3) Uani 0.538(9) 1 d D U P B 1
H14 H 0.974534 -0.038007 0.192172 0.131 Uiso 0.538(9) 1 calc R U P B 1
C16 C 1.103(2) 0.1622(12) 0.1407(8) 0.126(4) Uani 0.538(9) 1 d D U P B 1
H16A H 1.128126 0.222841 0.153051 0.151 Uiso 0.538(9) 1 calc R U P B 1
H16B H 1.211386 0.125710 0.136314 0.151 Uiso 0.538(9) 1 calc R U P B 1
C9A C 0.4721(15) 0.6949(10) 0.1788(7) 0.111(3) Uani 0.592(10) 1 d D U P A 2
H9A H 0.458278 0.653720 0.145458 0.133 Uiso 0.592(10) 1 calc R U P A 2
C8 C 0.290(3) 0.6930(16) 0.1821(13) 0.115(3) Uani 0.408(10) 1 d D U P A 1
H8 H 0.342546 0.647981 0.152623 0.138 Uiso 0.408(10) 1 calc R U P A 1
C15A C 1.002(2) 0.0439(15) 0.2006(10) 0.114(3) Uani 0.462(9) 1 d D U P B 2
H15A H 1.036893 -0.023293 0.197147 0.137 Uiso 0.462(9) 1 calc R U P B 2
C19A C 0.768(2) 0.0767(16) 0.1150(8) 0.123(4) Uani 0.462(9) 1 d D U P B 2
H19A H 0.654727 0.107816 0.113661 0.147 Uiso 0.462(9) 1 calc R U P B 2
H19B H 0.758968 0.011563 0.106541 0.147 Uiso 0.462(9) 1 calc R U P B 2
N13A N 0.429(3) 0.090(2) 0.2698(11) 0.150(7) Uani 0.57(3) 1 d D U P C 2
C13A C 0.2110(14) 0.8199(11) 0.1564(9) 0.126(4) Uani 0.592(10) 1 d D U P A 2
H13A H 0.132447 0.847932 0.192137 0.152 Uiso 0.592(10) 1 calc R U P A 2
H13B H 0.140903 0.800293 0.124502 0.152 Uiso 0.592(10) 1 calc R U P A 2
C17A C 1.0931(19) 0.1299(17) 0.0615(9) 0.140(4) Uani 0.462(9) 1 d D U P B 2
H17A H 1.132559 0.067464 0.051664 0.167 Uiso 0.462(9) 1 calc R U P B 2
H17B H 1.165765 0.185576 0.022020 0.167 Uiso 0.462(9) 1 calc R U P B 2
C18 C 1.009(3) 0.0995(12) 0.0424(6) 0.140(4) Uani 0.538(9) 1 d D U P B 1
H18A H 0.974821 0.119692 -0.008547 0.168 Uiso 0.538(9) 1 calc R U P B 1
H18B H 1.115365 0.061458 0.038905 0.168 Uiso 0.538(9) 1 calc R U P B 1
C11A C 0.5169(15) 0.8643(10) 0.0690(7) 0.141(4) Uani 0.592(10) 1 d D U P A 2
H11E H 0.600797 0.921918 0.045920 0.169 Uiso 0.592(10) 1 calc R U P A 2
H11F H 0.498172 0.840150 0.026753 0.169 Uiso 0.592(10) 1 calc R U P A 2
C12 C 0.356(3) 0.8579(17) 0.0626(13) 0.138(4) Uani 0.408(10) 1 d D U P A 1
H12A H 0.289783 0.914270 0.036510 0.166 Uiso 0.408(10) 1 calc R U P A 1
H12B H 0.429857 0.834947 0.022430 0.166 Uiso 0.408(10) 1 calc R U P A 1
C9 C 0.455(2) 0.7220(13) 0.2031(13) 0.109(3) Uani 0.408(10) 1 d D U P A 1
H9 H 0.414004 0.752625 0.244576 0.131 Uiso 0.408(10) 1 calc R U P A 1
C10A C 0.5975(13) 0.7808(11) 0.1263(11) 0.126(4) Uani 0.592(10) 1 d D U P A 2
H10E H 0.692661 0.753303 0.096710 0.151 Uiso 0.592(10) 1 calc R U P A 2
H10F H 0.648633 0.810419 0.159028 0.151 Uiso 0.592(10) 1 calc R U P A 2
C11 C 0.471(3) 0.8940(15) 0.1069(13) 0.135(4) Uani 0.408(10) 1 d D U P A 1
H11G H 0.549063 0.950518 0.071975 0.162 Uiso 0.408(10) 1 calc R U P A 1
H11H H 0.400414 0.914857 0.148880 0.162 Uiso 0.408(10) 1 calc R U P A 1
C12A C 0.3450(15) 0.9007(8) 0.1037(10) 0.141(4) Uani 0.592(10) 1 d D U P A 2
H12C H 0.370209 0.943671 0.133376 0.169 Uiso 0.592(10) 1 calc R U P A 2
H12D H 0.292904 0.942846 0.060766 0.169 Uiso 0.592(10) 1 calc R U P A 2
C13 C 0.231(3) 0.7729(17) 0.1163(14) 0.132(4) Uani 0.408(10) 1 d D U P A 1
H13C H 0.129225 0.803318 0.139255 0.158 Uiso 0.408(10) 1 calc R U P A 1
H13D H 0.190204 0.738518 0.083757 0.158 Uiso 0.408(10) 1 calc R U P A 1
C8A C 0.2900(17) 0.7274(11) 0.2033(9) 0.114(3) Uani 0.592(10) 1 d D U P A 2
H8A H 0.316207 0.755557 0.242958 0.137 Uiso 0.592(10) 1 calc R U P A 2
N8 N 0.188(4) 0.6223(18) 0.2432(18) 0.107(5) Uani 0.408(10) 1 d D U P A 1
H8B H 0.136391 0.581650 0.224085 0.128 Uiso 0.408(10) 1 calc R U P A 1
H8C H 0.103662 0.654134 0.266065 0.128 Uiso 0.408(10) 1 calc R U P A 1
C15 C 0.966(2) 0.0960(12) 0.2059(6) 0.108(3) Uani 0.538(9) 1 d D U P B 1
H15 H 0.870041 0.141138 0.214734 0.130 Uiso 0.538(9) 1 calc R U P B 1
C16A C 1.125(2) 0.1255(15) 0.1408(9) 0.127(4) Uani 0.462(9) 1 d D U P B 2
H16C H 1.246621 0.109562 0.144353 0.152 Uiso 0.462(9) 1 calc R U P B 2
H16D H 1.102130 0.190463 0.149560 0.152 Uiso 0.462(9) 1 calc R U P B 2
C17 C 1.043(3) 0.1925(12) 0.0636(9) 0.138(4) Uani 0.538(9) 1 d D U P B 1
H17C H 1.133015 0.236455 0.022709 0.165 Uiso 0.538(9) 1 calc R U P B 1
H17D H 0.936292 0.230100 0.067480 0.165 Uiso 0.538(9) 1 calc R U P B 1
C18A C 0.906(2) 0.1439(15) 0.0505(8) 0.138(4) Uani 0.462(9) 1 d D U P B 2
H18C H 0.877861 0.214182 0.044739 0.165 Uiso 0.462(9) 1 calc R U P B 2
H18D H 0.897886 0.132352 0.001644 0.165 Uiso 0.462(9) 1 calc R U P B 2
C19 C 0.864(2) 0.0338(13) 0.1041(6) 0.125(4) Uani 0.538(9) 1 d D U P B 1
H19C H 0.753203 0.066536 0.097804 0.150 Uiso 0.538(9) 1 calc R U P B 1
H19D H 0.856998 -0.030586 0.094222 0.150 Uiso 0.538(9) 1 calc R U P B 1
C14A C 0.813(2) 0.0602(16) 0.1941(8) 0.111(3) Uani 0.462(9) 1 d D U P B 2
H14A H 0.784153 0.123206 0.206309 0.134 Uiso 0.462(9) 1 calc R U P B 2
N10 N 0.748(3) -0.0391(15) 0.2497(12) 0.095(4) Uani 0.538(9) 1 d D U P B 1
H10G H 0.733497 -0.101818 0.247867 0.114 Uiso 0.538(9) 1 calc R U P B 1
H10H H 0.647957 -0.007294 0.243190 0.114 Uiso 0.538(9) 1 calc R U P B 1
C20 C 0.295(7) 0.109(4) 0.4110(14) 0.129(8) Uani 0.43(3) 1 d D U P C 1
H20D H 0.171404 0.119946 0.416933 0.194 Uiso 0.43(3) 1 calc R U P C 1
H20E H 0.346608 0.142351 0.440476 0.194 Uiso 0.43(3) 1 calc R U P C 1
H20F H 0.313360 0.036811 0.430105 0.194 Uiso 0.43(3) 1 calc R U P C 1
C21 C 0.379(6) 0.149(4) 0.3283(16) 0.134(7) Uani 0.43(3) 1 d D U P C 1
N13 N 0.451(3) 0.166(3) 0.2664(14) 0.149(8) Uani 0.43(3) 1 d D U P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C1 2.142(5) . y
Mo1 C6 2.157(5) 2_756 y
Mo1 C3 2.174(5) . y
Mo1 C2 2.128(5) . y
Mo1 C7 2.158(5) 2_656 y
Mo1 C4 2.142(5) . y
Mo1 C5 2.132(6) . y
Mn2 N7 2.146(4) . y
Mn2 N6 2.107(4) . y
Mn2 N2 2.111(4) . y
Mn2 N11 2.274(5) . y
Mn2 N10A 2.18(4) . y
Mn2 N10 2.25(3) . y
Mn1 N4 2.161(4) 1_455 y
Mn1 N3 2.196(5) 2_666 y
Mn1 N1 2.144(4) . y
Mn1 N9 2.273(4) . y
Mn1 N8A 2.301(18) . y
Mn1 O1 2.398(5) . y
Mn1 N8 2.17(3) . y
N7 C7 1.150(6) . ?
N4 C4 1.153(6) . ?
N6 C6 1.138(6) . ?
N3 C3 1.144(6) . ?
N1 C1 1.154(6) . ?
N2 C2 1.148(6) . ?
N9 H9BC 0.9100 . ?
N9 H9BD 0.9100 . ?
N9 H9AA 0.9100 . ?
N9 H9AB 0.9100 . ?
N9 C9A 1.400(11) . ?
N9 C9 1.466(15) . ?
N11 H11A 0.9100 . ?
N11 H11B 0.9100 . ?
N11 H11C 0.9100 . ?
N11 H11D 0.9100 . ?
N11 C15A 1.55(2) . ?
N11 C15 1.461(15) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C23 1.409(8) . ?
N8A H8AA 0.9100 . ?
N8A H8AB 0.9100 . ?
N8A C8A 1.388(12) . ?
C5 N5 1.171(8) . ?
O1 H1A 0.8797 . ?
O1 H1B 0.8794 . ?
C23 N12 1.122(9) . ?
N10A H10A 0.9100 . ?
N10A H10B 0.9100 . ?
N10A C14A 1.443(15) . ?
C21A C20A 1.49(3) . ?
C21A N13A 1.145(18) . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C10 C9 1.529(5) . ?
C10 C11 1.532(5) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
O2 H2A 0.8699 . ?
O2 H2B 0.8697 . ?
C14 H14 1.0000 . ?
C14 C15 1.530(5) . ?
C14 C19 1.528(5) . ?
C14 N10 1.419(13) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.532(5) . ?
C16 C17 1.531(5) . ?
C9A H9A 1.0000 . ?
C9A C10A 1.530(5) . ?
C9A C8A 1.528(5) . ?
C8 H8 1.0000 . ?
C8 C9 1.531(5) . ?
C8 C13 1.525(5) . ?
C8 N8 1.379(15) . ?
C15A H15A 1.0000 . ?
C15A C16A 1.527(5) . ?
C15A C14A 1.530(5) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C18A 1.531(5) . ?
C19A C14A 1.530(5) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C13A C12A 1.527(5) . ?
C13A C8A 1.522(5) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C16A 1.531(5) . ?
C17A C18A 1.534(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.535(5) . ?
C18 C19 1.535(5) . ?
C11A H11E 0.9900 . ?
C11A H11F 0.9900 . ?
C11A C10A 1.540(5) . ?
C11A C12A 1.537(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.534(5) . ?
C12 C13 1.528(5) . ?
C9 H9 1.0000 . ?
C10A H10E 0.9900 . ?
C10A H10F 0.9900 . ?
C11 H11G 0.9900 . ?
C11 H11H 0.9900 . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C8A H8A 1.0000 . ?
N8 H8B 0.9100 . ?
N8 H8C 0.9100 . ?
C15 H15 1.0000 . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C14A H14A 1.0000 . ?
N10 H10G 0.9100 . ?
N10 H10H 0.9100 . ?
C20 H20D 0.9800 . ?
C20 H20E 0.9800 . ?
C20 H20F 0.9800 . ?
C20 C21 1.48(3) . ?
C21 N13 1.132(19) . ?

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
C1 Mo1 C6 170.58(19) . 2_756 y
C1 Mo1 C3 85.99(18) . . y
C1 Mo1 C7 86.42(17) . 2_656 y
C6 Mo1 C3 84.59(18) 2_756 . y
C6 Mo1 C7 90.76(17) 2_756 2_656 y
C2 Mo1 C1 101.94(18) . . y
C2 Mo1 C6 85.70(18) . 2_756 y
C2 Mo1 C3 145.29(17) . . y
C2 Mo1 C7 72.18(17) . 2_656 y
C2 Mo1 C4 136.60(18) . . y
C2 Mo1 C5 70.30(19) . . y
C7 Mo1 C3 74.71(16) 2_656 . y
C4 Mo1 C1 91.47(17) . . y
C4 Mo1 C6 86.58(17) . 2_756 y
C4 Mo1 C3 75.86(17) . . y
C4 Mo1 C7 150.58(18) . 2_656 y
C5 Mo1 C1 86.9(2) . . y
C5 Mo1 C6 101.0(2) . 2_756 y
C5 Mo1 C3 144.36(18) . . y
C5 Mo1 C7 139.5(2) . 2_656 y
C5 Mo1 C4 69.46(19) . . y
N7 Mn2 N11 165.1(2) . . y
N7 Mn2 N10A 88.7(6) . . y
N7 Mn2 N10 91.0(5) . . y
N6 Mn2 N7 98.20(16) . . y
N6 Mn2 N2 106.14(18) . . y
N6 Mn2 N11 92.8(2) . . y
N6 Mn2 N10A 141.5(8) . . y
N6 Mn2 N10 130.2(7) . . y
N2 Mn2 N7 97.21(15) . . y
N2 Mn2 N11 89.3(2) . . y
N2 Mn2 N10A 110.5(8) . . y
N2 Mn2 N10 121.1(6) . . y
N10A Mn2 N11 76.4(6) . . y
N10 Mn2 N11 74.2(5) . . y
N4 Mn1 N3 92.12(16) 1_455 2_666 y
N4 Mn1 N9 166.20(19) 1_455 . y
N4 Mn1 N8A 92.0(4) 1_455 . y
N4 Mn1 O1 84.14(18) 1_455 . y
N4 Mn1 N8 91.2(6) 1_455 . y
N3 Mn1 N9 93.8(2) 2_666 . y
N3 Mn1 N8A 90.5(6) 2_666 . y
N3 Mn1 O1 172.2(2) 2_666 . y
N1 Mn1 N4 100.20(16) . 1_455 y
N1 Mn1 N3 100.64(18) . 2_666 y
N1 Mn1 N9 90.95(18) . . y
N1 Mn1 N8A 163.0(4) . . y
N1 Mn1 O1 86.8(2) . . y
N1 Mn1 N8 153.4(8) . . y
N9 Mn1 N8A 75.5(4) . . y
N9 Mn1 O1 88.4(2) . . y
N8A Mn1 O1 82.8(6) . . y
N8 Mn1 N3 102.9(9) . 2_666 y
N8 Mn1 N9 75.4(6) . . y
N8 Mn1 O1 70.4(9) . . y
C7 N7 Mn2 167.6(4) . . ?
C4 N4 Mn1 161.1(4) . 1_655 ?
C6 N6 Mn2 173.8(5) . . ?
C3 N3 Mn1 170.5(4) . 2_666 ?
C1 N1 Mn1 173.3(5) . . ?
C2 N2 Mn2 159.3(4) . . ?
N1 C1 Mo1 176.5(5) . . ?
N6 C6 Mo1 177.4(5) . 2_756 ?
N3 C3 Mo1 179.0(4) . . ?
N2 C2 Mo1 176.7(4) . . ?
N7 C7 Mo1 177.0(4) . 2_656 ?
Mn1 N9 H9BC 109.0 . . ?
Mn1 N9 H9BD 109.0 . . ?
Mn1 N9 H9AA 110.3 . . ?
Mn1 N9 H9AB 110.3 . . ?
H9BC N9 H9BD 107.8 . . ?
H9AA N9 H9AB 108.5 . . ?
C9A N9 Mn1 112.8(6) . . ?
C9A N9 H9BC 109.0 . . ?
C9A N9 H9BD 109.0 . . ?
C9 N9 Mn1 107.2(8) . . ?
C9 N9 H9AA 110.3 . . ?
C9 N9 H9AB 110.3 . . ?
N4 C4 Mo1 175.6(4) . . ?
Mn2 N11 H11A 109.4 . . ?
Mn2 N11 H11B 109.4 . . ?
Mn2 N11 H11C 110.5 . . ?
Mn2 N11 H11D 110.5 . . ?
H11A N11 H11B 108.0 . . ?
H11C N11 H11D 108.6 . . ?
C15A N11 Mn2 106.4(6) . . ?
C15A N11 H11C 110.5 . . ?
C15A N11 H11D 110.5 . . ?
C15 N11 Mn2 111.4(6) . . ?
C15 N11 H11A 109.4 . . ?
C15 N11 H11B 109.4 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
Mn1 N8A H8AA 109.4 . . ?
Mn1 N8A H8AB 109.4 . . ?
H8AA N8A H8AB 108.0 . . ?
C8A N8A Mn1 111.2(11) . . ?
C8A N8A H8AA 109.4 . . ?
C8A N8A H8AB 109.4 . . ?
N5 C5 Mo1 178.4(7) . . ?
Mn1 O1 H1A 109.9 . . ?
Mn1 O1 H1B 109.7 . . ?
H1A O1 H1B 104.0 . . ?
N12 C23 C22 179.2(9) . . ?
Mn2 N10A H10A 108.6 . . ?
Mn2 N10A H10B 108.6 . . ?
H10A N10A H10B 107.5 . . ?
C14A N10A Mn2 114.8(19) . . ?
C14A N10A H10A 108.6 . . ?
C14A N10A H10B 108.6 . . ?
N13A C21A C20A 169(3) . . ?
H10C C10 H10D 108.1 . . ?
C9 C10 H10C 109.6 . . ?
C9 C10 H10D 109.6 . . ?
C9 C10 C11 110.2(14) . . ?
C11 C10 H10C 109.6 . . ?
C11 C10 H10D 109.6 . . ?
C21A C20A H20A 109.5 . . ?
C21A C20A H20B 109.5 . . ?
C21A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
H2A O2 H2B 104.4 . . ?
C15 C14 H14 101.7 . . ?
C19 C14 H14 101.7 . . ?
C19 C14 C15 116.1(5) . . ?
N10 C14 H14 101.7 . . ?
N10 C14 C15 110.9(13) . . ?
N10 C14 C19 120.9(15) . . ?
H16A C16 H16B 108.0 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C17 C16 C15 111.2(11) . . ?
N9 C9A H9A 104.6 . . ?
N9 C9A C10A 115.7(10) . . ?
N9 C9A C8A 112.0(9) . . ?
C10A C9A H9A 104.6 . . ?
C8A C9A H9A 104.6 . . ?
C8A C9A C10A 113.9(10) . . ?
C9 C8 H8 98.1 . . ?
C13 C8 H8 98.1 . . ?
C13 C8 C9 114.4(16) . . ?
N8 C8 H8 98.1 . . ?
N8 C8 C9 112(2) . . ?
N8 C8 C13 127.3(19) . . ?
N11 C15A H15A 110.6 . . ?
C16A C15A N11 106.8(14) . . ?
C16A C15A H15A 110.6 . . ?
C16A C15A C14A 112.9(15) . . ?
C14A C15A N11 105.3(13) . . ?
C14A C15A H15A 110.6 . . ?
H19A C19A H19B 108.0 . . ?
C18A C19A H19A 109.4 . . ?
C18A C19A H19B 109.4 . . ?
C14A C19A H19A 109.4 . . ?
C14A C19A H19B 109.4 . . ?
C14A C19A C18A 111.0(11) . . ?
H13A C13A H13B 107.7 . . ?
C12A C13A H13A 108.9 . . ?
C12A C13A H13B 108.9 . . ?
C8A C13A H13A 108.9 . . ?
C8A C13A H13B 108.9 . . ?
C8A C13A C12A 113.4(9) . . ?
H17A C17A H17B 107.4 . . ?
C16A C17A H17A 108.3 . . ?
C16A C17A H17B 108.3 . . ?
C16A C17A C18A 116.1(5) . . ?
C18A C17A H17A 108.3 . . ?
C18A C17A H17B 108.3 . . ?
H18A C18 H18B 108.2 . . ?
C17 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
C19 C18 H18A 109.8 . . ?
C19 C18 H18B 109.8 . . ?
C19 C18 C17 109.5(11) . . ?
H11E C11A H11F 107.5 . . ?
C10A C11A H11E 108.5 . . ?
C10A C11A H11F 108.5 . . ?
C12A C11A H11E 108.5 . . ?
C12A C11A H11F 108.5 . . ?
C12A C11A C10A 115.1(5) . . ?
H12A C12 H12B 108.0 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C13 C12 C11 111.6(19) . . ?
N9 C9 C10 117.4(14) . . ?
N9 C9 C8 107.1(13) . . ?
N9 C9 H9 105.0 . . ?
C10 C9 C8 115.9(19) . . ?
C10 C9 H9 105.0 . . ?
C8 C9 H9 105.0 . . ?
C9A C10A C11A 115.0(5) . . ?
C9A C10A H10E 108.5 . . ?
C9A C10A H10F 108.5 . . ?
C11A C10A H10E 108.5 . . ?
C11A C10A H10F 108.5 . . ?
H10E C10A H10F 107.5 . . ?
C10 C11 C12 104(2) . . ?
C10 C11 H11G 111.0 . . ?
C10 C11 H11H 111.0 . . ?
C12 C11 H11G 111.0 . . ?
C12 C11 H11H 111.0 . . ?
H11G C11 H11H 109.0 . . ?
C13A C12A C11A 116.3(5) . . ?
C13A C12A H12C 108.2 . . ?
C13A C12A H12D 108.2 . . ?
C11A C12A H12C 108.2 . . ?
C11A C12A H12D 108.2 . . ?
H12C C12A H12D 107.4 . . ?
C8 C13 C12 120.0(17) . . ?
C8 C13 H13C 107.3 . . ?
C8 C13 H13D 107.3 . . ?
C12 C13 H13C 107.3 . . ?
C12 C13 H13D 107.3 . . ?
H13C C13 H13D 106.9 . . ?
N8A C8A C9A 114.7(11) . . ?
N8A C8A C13A 117.0(11) . . ?
N8A C8A H8A 97.0 . . ?
C9A C8A H8A 97.0 . . ?
C13A C8A C9A 124.0(10) . . ?
C13A C8A H8A 97.0 . . ?
Mn1 N8 H8B 108.2 . . ?
Mn1 N8 H8C 108.2 . . ?
C8 N8 Mn1 116(2) . . ?
C8 N8 H8B 108.2 . . ?
C8 N8 H8C 108.2 . . ?
H8B N8 H8C 107.4 . . ?
N11 C15 C14 106.4(10) . . ?
N11 C15 C16 117.4(12) . . ?
N11 C15 H15 105.4 . . ?
C14 C15 C16 115.8(5) . . ?
C14 C15 H15 105.4 . . ?
C16 C15 H15 105.4 . . ?
C15A C16A C17A 106.8(13) . . ?
C15A C16A H16C 110.4 . . ?
C15A C16A H16D 110.4 . . ?
C17A C16A H16C 110.4 . . ?
C17A C16A H16D 110.4 . . ?
H16C C16A H16D 108.6 . . ?
C16 C17 C18 110.2(14) . . ?
C16 C17 H17C 109.6 . . ?
C16 C17 H17D 109.6 . . ?
C18 C17 H17C 109.6 . . ?
C18 C17 H17D 109.6 . . ?
H17C C17 H17D 108.1 . . ?
C19A C18A C17A 116.2(5) . . ?
C19A C18A H18C 108.2 . . ?
C19A C18A H18D 108.2 . . ?
C17A C18A H18C 108.2 . . ?
C17A C18A H18D 108.2 . . ?
H18C C18A H18D 107.4 . . ?
C14 C19 C18 116.0(5) . . ?
C14 C19 H19C 108.3 . . ?
C14 C19 H19D 108.3 . . ?
C18 C19 H19C 108.3 . . ?
C18 C19 H19D 108.3 . . ?
H19C C19 H19D 107.4 . . ?
N10A C14A C15A 106.6(18) . . ?
N10A C14A C19A 115.3(18) . . ?
N10A C14A H14A 105.4 . . ?
C15A C14A C19A 117.5(16) . . ?
C15A C14A H14A 105.4 . . ?
C19A C14A H14A 105.4 . . ?
Mn2 N10 H10G 108.7 . . ?
Mn2 N10 H10H 108.7 . . ?
C14 N10 Mn2 114.3(16) . . ?
C14 N10 H10G 108.7 . . ?
C14 N10 H10H 108.7 . . ?
H10G N10 H10H 107.6 . . ?
H20D C20 H20E 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
C21 C20 H20D 109.5 . . ?
C21 C20 H20E 109.5 . . ?
C21 C20 H20F 109.5 . . ?
N13 C21 C20 170(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
Mn2 N11 C15A C16A 169.6(12) . . . . ?
Mn2 N11 C15A C14A 49.4(15) . . . . ?
Mn2 N11 C15 C14 -45.5(15) . . . . ?
Mn2 N11 C15 C16 -177.0(10) . . . . ?
Mn2 N10A C14A C15A 42(2) . . . . ?
Mn2 N10A C14A C19A 174.4(15) . . . . ?
Mn1 N9 C9A C10A 165.3(11) . . . . ?
Mn1 N9 C9A C8A 32.4(18) . . . . ?
Mn1 N9 C9 C10 180(2) . . . . ?
Mn1 N9 C9 C8 -48(2) . . . . ?
Mn1 N8A C8A C9A 31(2) . . . . ?
Mn1 N8A C8A C13A -171.3(13) . . . . ?
N9 C9A C10A C11A -167.6(13) . . . . ?
N9 C9A C8A N8A -44(2) . . . . ?
N9 C9A C8A C13A 160.5(16) . . . . ?
N11 C15A C16A C17A -170.9(13) . . . . ?
N11 C15A C14A N10A -60(2) . . . . ?
N11 C15A C14A C19A 168.9(14) . . . . ?
C9 C10 C11 C12 -70(3) . . . . ?
C9 C8 C13 C12 17(4) . . . . ?
C9 C8 N8 Mn1 -24(3) . . . . ?
C10A C9A C8A N8A -177.6(17) . . . . ?
C10A C9A C8A C13A 27(3) . . . . ?
C10A C11A C12A C13A -46.0(17) . . . . ?
C11 C10 C9 N9 -179(2) . . . . ?
C11 C10 C9 C8 52(3) . . . . ?
C11 C12 C13 C8 -39(4) . . . . ?
C12A C13A C8A N8A 179.2(17) . . . . ?
C12A C13A C8A C9A -26(3) . . . . ?
C12A C11A C10A C9A 46.5(17) . . . . ?
C13 C8 C9 N9 -157(2) . . . . ?
C13 C8 C9 C10 -23(3) . . . . ?
C13 C8 N8 Mn1 -175(2) . . . . ?
C13 C12 C11 C10 63(3) . . . . ?
C8A C9A C10A C11A -36(2) . . . . ?
C8A C13A C12A C11A 34(2) . . . . ?
N8 C8 C9 N9 48(3) . . . . ?
N8 C8 C9 C10 -178(2) . . . . ?
N8 C8 C13 C12 168(3) . . . . ?
C15 C14 C19 C18 34(2) . . . . ?
C15 C14 N10 Mn2 -34(2) . . . . ?
C15 C16 C17 C18 -61(2) . . . . ?
C16A C15A C14A N10A -176.0(18) . . . . ?
C16A C15A C14A C19A 53(3) . . . . ?
C16A C17A C18A C19A -47(2) . . . . ?
C17 C16 C15 N11 172.5(15) . . . . ?
C17 C16 C15 C14 45(2) . . . . ?
C17 C18 C19 C14 -48.7(19) . . . . ?
C18A C19A C14A N10A -168(2) . . . . ?
C18A C19A C14A C15A -40(2) . . . . ?
C18A C17A C16A C15A 54.2(19) . . . . ?
C19 C14 C15 N11 -164.8(13) . . . . ?
C19 C14 C15 C16 -32(2) . . . . ?
C19 C14 N10 Mn2 -174.9(12) . . . . ?
C19 C18 C17 C16 62(2) . . . . ?
C14A C15A C16A C17A -56(2) . . . . ?
C14A C19A C18A C17A 37(2) . . . . ?
N10 C14 C15 N11 52(2) . . . . ?
N10 C14 C15 C16 -175.3(18) . . . . ?
N10 C14 C19 C18 173.5(18) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 100 electrons were 
found in a volume of 369Å³ in 1 void per unit cell. 
This is consistent with the presence of 2[C2H3N], 0.5[H2O] 
per Asymmetric Unit which account for 98 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 -0.699 0.500 0.000 369.1 99.5 '4 C2H3N,1 H2O'

_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU

# start Validation Reply Form
_vrf_PLAT420_20211224xfxd3_0m    
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1B      .     Please Check
         D-H Bond Without Acceptor  O2       --H2A      .     Please Check 
RESPONSE: The solvent molecules are highly disordered, which
supposed to form hydrogen bond with solvent molecules have been removed
by the Solvent Mask routine in the OLEX2 software package.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1rr_0m
_database_code_depnum_ccdc_archive 'CCDC 2220889'
loop_
_audit_author_name
_audit_author_address
'Fangxue Xu'
;NanJingUnversity
China
;
_audit_update_record             
;
2023-03-24 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;
_audit_creation_date             2023-03-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H66 Mn4 Mo2 N22 O, 4.5(H2 O), 4(C2 H3 N)'
_chemical_formula_sum            'C78 H87 Mn4 Mo2 N26 O5.50'
_chemical_formula_weight         1888.37
_chemical_absolute_configuration ad
_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 0.0137 0.0067 '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'
Mn Mn -0.0162 2.2332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.2130 2.1496 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.2786(12)
_cell_length_b                   16.2861(13)
_cell_length_c                   21.4317(19)
_cell_angle_alpha                90
_cell_angle_beta                 105.389(4)
_cell_angle_gamma                90
_cell_volume                     4468.6(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9630
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      58.20
_cell_measurement_theta_min      3.01
_shelx_estimated_absorpt_T_max   0.639
_shelx_estimated_absorpt_T_min   0.568
_exptl_absorpt_coefficient_mu    4.912
_exptl_absorpt_correction_T_max  0.3104
_exptl_absorpt_correction_T_min  0.1719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1589 before and 0.1072 after correction.
The Ratio of minimum to maximum transmission is 0.5538.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1930
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            139140
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.538
_diffrn_reflns_theta_min         1.860
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   MetalJet
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.904
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.961
_reflns_number_gt                13775
_reflns_number_total             19979
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.10-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.124
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.134(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1299
_refine_ls_number_reflns         19979
_refine_ls_number_restraints     2210
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0657
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1219P)²+0.8899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1782
_refine_ls_wR_factor_ref         0.2036
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.866(14)
 0.134(14)
2. 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, All O(H,H) groups
3. Shared sites
{C78, C78A}
4. Restrained distances
 N10A-Mo2A
 3.4 with sigma of 0.01
 N26-C77 \\sim N26A-C77A
 with sigma of 0.02
 C78-C77 \\sim C78A-C77A
 with sigma of 0.02
 Mo2-N14B \\sim N14A-Mo2A
 with sigma of 0.02
 Mo2-Mo2A \\sim Mo2A-N10A
 with sigma of 0.02
 N26-C78 \\sim N26A-C78A
 with sigma of 0.02
 Mo2-C9B \\sim Mo2A-C9A \\sim Mo2A-C8A \\sim Mo2-C8B \\sim Mo2A-C4A \\sim
Mo2-C4B \\sim Mo2A-C10A ~
 Mo2-C10B \\sim Mo2-C3B \\sim Mo2A-C3A \\sim Mo2-C14B \\sim Mo2A-C14A \\sim
Mo2A-C11A \\sim Mo2-C11B
 with sigma of 0.02
 N9A-Mo2A \\sim N9B-Mo2 \\sim Mo2-N3B \\sim Mo2A-N3A \\sim N8A-Mo2A \\sim
N8B-Mo2 \\sim N11B-Mo2 ~
 N11A-Mo2A \\sim Mo2-N4B \\sim Mo2A-N4A
 with sigma of 0.02
 N9B-C9B \\sim N9A-C9A \\sim N8B-C8B \\sim N8A-C8A \\sim N4B-C4B \\sim N4A-C4A
\\sim N10A-C10A \\sim N10B-
 C10B \\sim N3B-C3B \\sim N3A-C3A \\sim N14B-C14B \\sim N14A-C14A \\sim
N11B-C11B \\sim N11A-C11A
 with sigma of 0.02
 C59A-C57 \\sim C59-C57
 with sigma of 0.02
 C62A-C61A \\sim C74-C73 \\sim C74A-C73A
 with sigma of 0.02
 N24-C74 \\sim N24A-C74A
 with sigma of 0.02
 N24-C73 \\sim N24A-C73A
 with sigma of 0.02
 Mn2-H1A \\sim Mn2-H1B
 with sigma of 0.02
5. Uiso/Uaniso restraints and constraints
N26A \\sim C77A \\sim C78A \\sim N26 \\sim C77 \\sim C78: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
N3B \\sim C3B \\sim C3A \\sim N3A \\sim N10B \\sim C10B \\sim C10A \\sim N10A
\\sim N4B \\sim C4B \\sim C4A \\sim N4A \\sim N8B \\sim C8B \\sim C8A \\sim N8A
\\sim N9B \\sim C9B \\sim C9A \\sim N9A \\sim N14B \\sim C14B \\sim C14A \\sim
N14A \\sim N11B \\sim C11B \\sim C11A \\sim N11A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C38A \\sim C39A
\\sim C40A \\sim C41A \\sim C42A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C59A \\sim C60A
\\sim C61A \\sim C62A \\sim C63A \\sim C64A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
N25A \\sim C75A \\sim C76A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C73A \\sim N24A \\sim C74A \\sim C73 \\sim N24 \\sim C74: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(N26A) \\sim Ueq, Uanis(C77A) \\sim Ueq, Uanis(C78A) \\sim Ueq, Uanis(N26)
\\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C78) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(N25A) \\sim Ueq, Uanis(C75A) \\sim Ueq, Uanis(C76A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O3) \\sim
Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C78) = Uanis(C78A)
6. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N26, C77, C78
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 N26A, C77A, C78A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C39A, C42A, C40A, C38A, C41A, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C37, C41, C40, C38, C42, C39, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C64, C62, C61, C59, C63, C60, C57
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C64A, C62A, C61A, C59A, C63A, C60A, C57
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 N25A, C75A, C76A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C73, N24, C74
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C73A, N24A, C74A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
7. Others
 Sof(Mo2A)=Sof(C3A)=Sof(N3A)=Sof(C10A)=Sof(N10A)=Sof(C4A)=Sof(N4A)=Sof(C14A)=
 Sof(N14A)=Sof(C8A)=Sof(N8A)=Sof(C9A)=Sof(N9A)=Sof(C11A)=Sof(N11A)=1-FVAR(1)
 Sof(Mo2)=Sof(N9B)=Sof(N14B)=Sof(N11B)=Sof(N8B)=Sof(N4B)=Sof(N10B)=Sof(N3B)=
 Sof(C9B)=Sof(C14B)=Sof(C11B)=Sof(C8B)=Sof(C4B)=Sof(C10B)=Sof(C3B)=FVAR(1)
 Sof(N26A)=Sof(C77A)=Sof(C78A)=Sof(H78D)=Sof(H78E)=Sof(H78F)=1-FVAR(2)
 Sof(N26)=Sof(C77)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=FVAR(2)
 Sof(H30A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=
 Sof(C41A)=Sof(H41A)=Sof(C42A)=Sof(H42A)=1-FVAR(3)
 Sof(H30)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=Sof(C41)=
 Sof(H41)=Sof(C42)=Sof(H42)=FVAR(3)
 Sof(H57A)=Sof(C59A)=Sof(C60A)=Sof(H60A)=Sof(C61A)=Sof(H61A)=Sof(C62A)=
 Sof(H62A)=Sof(C63A)=Sof(H63A)=Sof(C64A)=Sof(H64A)=1-FVAR(4)
 Sof(H57)=Sof(C59)=Sof(C60)=Sof(H60)=Sof(C61)=Sof(H61)=Sof(C62)=Sof(H62)=
 Sof(C63)=Sof(H63)=Sof(C64)=Sof(H64)=FVAR(4)
 Sof(C73A)=Sof(N24A)=Sof(C74A)=Sof(H74D)=Sof(H74E)=Sof(H74F)=1-FVAR(5)
 Sof(N24)=Sof(C73)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=FVAR(5)
 Fixed Sof: O4(0.5) H4A(0.5) H4B(0.5)
8.a Riding coordinates:
 O1(H1A,H1B), O2(H2A,H2B), O3(H3A,H3B), O4(H4A,H4B), O5(H5A,H5B), O6(H6A,H6B),
 C78A(H78D,H78E,H78F)
8.b Ternary CH refined with riding coordinates:
 C15(H15), C16(H16), C29(H29), C30(H30), C30(H30A), C43(H43), C44(H44),
 C57(H57), C57(H57A), C58(H58)
8.c Secondary CH2 refined with riding coordinates:
 N15(H15A,H15B), N16(H16A,H16B), N17(H17A,H17B), N18(H18A,H18B), N19(H19A,
 H19B), N20(H20A,H20B), N21(H21A,H21B), N22(H22A,H22B)
8.d Aromatic/amide H refined with riding coordinates:
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
 C26(H26), C27(H27), C28(H28), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C46(H46), C47(H47),
 C48(H48), C49(H49), C50(H50), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56),
  C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C66(H66), C67(H67),
 C68(H68), C69(H69), C70(H70), C38A(H38A), C39A(H39A), C40A(H40A), C41A(H41A),
 C42A(H42A), C60A(H60A), C61A(H61A), C62A(H62A), C63A(H63A), C64A(H64A)
8.e Fitted hexagon refined as free rotating group:
 C37(C38,C39,C40,C41,C42), C59(C60,C61,C62,C63,C64), C59A(C60A,C61A,C62A,C63A,
 C64A)
8.f Idealised Me refined as rotating group:
 C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), C78(H78A,H78B,H78C), C76A(H76A,H76B,
 H76C), C74A(H74D,H74E,H74F)
;
_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 0.51187(12) 0.46080(8) 0.52646(16) 0.0418(5) Uani 0.744(10) 1 d D . P A
1
Mo2A Mo 0.5029(4) 0.4631(2) 0.4928(6) 0.045(2) Uani 0.256(10) 1 d D . P A 2
Mo1 Mo 0.98777(5) 0.71205(4) 0.47202(4) 0.0471(2) Uani 1 1 d . . . . .
Mn4 Mn 0.57767(13) 0.69666(12) 0.35729(9) 0.0651(6) Uani 1 1 d . . . . .
Mn2 Mn 0.92265(14) 0.48265(10) 0.64065(9) 0.0528(4) Uani 1 1 d D . . . .
Mn1 Mn 0.11042(15) 0.43854(10) 0.37646(9) 0.0593(5) Uani 1 1 d . . . . .
Mn3 Mn 0.61755(13) 0.22540(12) 0.37790(8) 0.0617(5) Uani 1 1 d . . . . .
O1 O 0.8753(9) 0.3708(6) 0.6979(5) 0.101(3) Uani 1 1 d . . . . .
H1A H 0.857562 0.386925 0.732216 0.152 Uiso 1 1 d DR U . . .
H1B H 0.899692 0.321435 0.707356 0.152 Uiso 1 1 d DR U . . .
N9B N 0.5445(12) 0.5858(8) 0.4115(6) 0.049(3) Uani 0.744(10) 1 d D U P A 1
N14B N 0.7648(9) 0.4806(9) 0.5975(9) 0.055(3) Uani 0.744(10) 1 d D U P A 1
N11B N 0.2715(9) 0.4481(11) 0.4332(7) 0.053(3) Uani 0.744(10) 1 d D U P A 1
N8B N 0.5606(15) 0.3355(11) 0.4171(7) 0.058(3) Uani 0.744(10) 1 d D U P A 1
N4B N 0.4698(14) 0.2767(8) 0.5751(7) 0.072(4) Uani 0.744(10) 1 d D U P A 1
N10B N 0.5098(16) 0.4684(11) 0.6834(7) 0.090(4) Uani 0.744(10) 1 d D U P A 1
N3B N 0.4361(12) 0.6427(7) 0.5610(6) 0.054(3) Uani 0.744(10) 1 d D U P A 1
N13 N 0.7415(8) 0.6969(8) 0.3956(5) 0.077(3) Uani 1 1 d . . . . .
N6 N 0.9575(9) 0.5884(7) 0.5873(6) 0.065(3) Uani 1 1 d . . . . .
N7 N 0.9338(9) 0.8329(6) 0.5823(6) 0.068(3) Uani 1 1 d . . . . .
N2 N 1.0335(10) 0.8977(7) 0.4269(6) 0.077(3) Uani 1 1 d . . . . .
N5 N 1.0123(11) 0.7152(9) 0.3221(6) 0.101(4) Uani 1 1 d . . . . .
N1 N 1.0525(9) 0.5290(7) 0.4319(6) 0.076(3) Uani 1 1 d . . . . .
N12 N 1.2271(7) 0.7266(7) 0.5651(4) 0.059(2) Uani 1 1 d . . . . .
N15 N 0.4550(8) 0.7662(6) 0.2847(4) 0.078(3) Uani 1 1 d . . . . .
H15A H 0.391697 0.755473 0.291881 0.094 Uiso 1 1 calc R U . . .
H15B H 0.467499 0.820876 0.291097 0.094 Uiso 1 1 calc R U . . .
N16 N 0.5611(7) 0.6308(6) 0.2609(4) 0.065(2) Uani 1 1 d . . . . .
H16A H 0.617642 0.642470 0.246096 0.078 Uiso 1 1 calc R U . . .
H16B H 0.560123 0.575612 0.267438 0.078 Uiso 1 1 calc R U . . .
N17 N 0.9401(7) 0.5538(6) 0.7353(4) 0.060(2) Uani 1 1 d . . . . .
H17A H 0.964724 0.605131 0.731187 0.073 Uiso 1 1 calc R U . . .
H17B H 0.876552 0.558856 0.743408 0.073 Uiso 1 1 calc R U . . .
N18 N 1.0818(7) 0.4447(7) 0.7062(4) 0.077(3) Uani 1 1 d . . . . .
H18A H 1.080619 0.389798 0.713990 0.092 Uiso 1 1 calc R U . . .
H18B H 1.131399 0.453792 0.684790 0.092 Uiso 1 1 calc R U . . .
N19 N 0.0253(10) 0.5141(7) 0.2938(5) 0.088(3) Uani 1 1 d . . . . .
H19A H -0.044084 0.502952 0.285764 0.106 Uiso 1 1 calc R U . . .
H19B H 0.034651 0.567924 0.305165 0.106 Uiso 1 1 calc R U . . .
N20 N 0.1583(8) 0.3864(6) 0.2888(5) 0.063(2) Uani 1 1 d . . . . .
H20A H 0.223062 0.405045 0.289175 0.075 Uiso 1 1 calc R U . . .
H20B H 0.160891 0.330634 0.291284 0.075 Uiso 1 1 calc R U . . .
N21 N 0.4865(7) 0.1779(6) 0.2983(4) 0.065(2) Uani 1 1 d . . . . .
H21A H 0.496682 0.123269 0.293254 0.078 Uiso 1 1 calc R U . . .
H21B H 0.425914 0.183534 0.310129 0.078 Uiso 1 1 calc R U . . .
N22 N 0.6452(7) 0.2798(6) 0.2871(4) 0.060(2) Uani 1 1 d . . . . .
H22A H 0.627053 0.333817 0.284474 0.072 Uiso 1 1 calc R U . . .
H22B H 0.714363 0.276422 0.288961 0.072 Uiso 1 1 calc R U . . .
C9B C 0.5334(13) 0.5418(9) 0.4515(7) 0.046(3) Uani 0.744(10) 1 d D U P A 1
C14B C 0.6778(10) 0.4727(12) 0.5704(11) 0.048(4) Uani 0.744(10) 1 d D U P A 1
C11B C 0.3530(9) 0.4514(10) 0.4679(7) 0.045(3) Uani 0.744(10) 1 d D U P A 1
C8B C 0.5452(14) 0.3806(10) 0.4555(7) 0.047(3) Uani 0.744(10) 1 d D U P A 1
C4B C 0.484(2) 0.3416(9) 0.5599(11) 0.068(4) Uani 0.744(10) 1 d D U P A 1
C10B C 0.5147(18) 0.4671(12) 0.6275(6) 0.073(4) Uani 0.744(10) 1 d D U P A 1
C3B C 0.4643(17) 0.5806(8) 0.5475(9) 0.047(3) Uani 0.744(10) 1 d D U P A 1
C13 C 0.8263(8) 0.6995(8) 0.4230(5) 0.057(3) Uani 1 1 d . . . . .
C6 C 0.9632(10) 0.6317(7) 0.5468(6) 0.055(3) Uani 1 1 d . . . . .
C7 C 0.9495(9) 0.7918(7) 0.5437(7) 0.055(3) Uani 1 1 d . . . . .
C2 C 1.0148(9) 0.8340(8) 0.4444(6) 0.056(3) Uani 1 1 d . . . . .
C5 C 1.0081(9) 0.7136(9) 0.3761(6) 0.068(3) Uani 1 1 d . . . . .
C1 C 1.0282(10) 0.5943(7) 0.4452(6) 0.055(3) Uani 1 1 d . . . . .
C12 C 1.1459(8) 0.7210(8) 0.5312(5) 0.053(2) Uani 1 1 d . . . . .
C15 C 0.4495(10) 0.7467(7) 0.2171(5) 0.072(3) Uani 1 1 d . . . . .
H15 H 0.509872 0.774523 0.206309 0.086 Uiso 1 1 calc R U . . .
C16 C 0.4638(9) 0.6552(7) 0.2107(5) 0.061(3) Uani 1 1 d . . . . .
H16 H 0.403491 0.626943 0.221223 0.073 Uiso 1 1 calc R U . . .
C17 C 0.3484(11) 0.7776(8) 0.1681(6) 0.076(3) Uani 1 1 d . . . . .
C18 C 0.3529(13) 0.8180(8) 0.1140(7) 0.094(4) Uani 1 1 d . . . . .
H18 H 0.419178 0.826675 0.106106 0.113 Uiso 1 1 calc R U . . .
C19 C 0.2648(13) 0.8475(10) 0.0693(7) 0.100(4) Uani 1 1 d . . . . .
H19 H 0.269323 0.876813 0.031841 0.120 Uiso 1 1 calc R U . . .
C20 C 0.1703(13) 0.8321(10) 0.0823(8) 0.098(5) Uani 1 1 d . . . . .
H20 H 0.108530 0.850948 0.052243 0.118 Uiso 1 1 calc R U . . .
C21 C 0.1611(13) 0.7921(11) 0.1347(8) 0.108(5) Uani 1 1 d . . . . .
H21 H 0.094604 0.783080 0.142313 0.130 Uiso 1 1 calc R U . . .
C22 C 0.2539(12) 0.7636(9) 0.1788(8) 0.101(4) Uani 1 1 d . . . . .
H22 H 0.249677 0.734263 0.216379 0.121 Uiso 1 1 calc R U . . .
C23 C 0.4627(9) 0.6323(7) 0.1418(6) 0.059(3) Uani 1 1 d . . . . .
C24 C 0.5453(9) 0.6504(7) 0.1172(5) 0.069(3) Uani 1 1 d . . . . .
H24 H 0.606382 0.673898 0.145026 0.083 Uiso 1 1 calc R U . . .
C25 C 0.5429(10) 0.6358(8) 0.0536(6) 0.075(3) Uani 1 1 d . . . . .
H25 H 0.601846 0.648391 0.038164 0.090 Uiso 1 1 calc R U . . .
C26 C 0.4546(11) 0.6027(7) 0.0126(6) 0.074(3) Uani 1 1 d . . . . .
H26 H 0.451066 0.593092 -0.031640 0.089 Uiso 1 1 calc R U . . .
C27 C 0.3702(10) 0.5835(7) 0.0372(6) 0.073(3) Uani 1 1 d . . . . .
H27 H 0.309238 0.559864 0.009469 0.087 Uiso 1 1 calc R U . . .
C28 C 0.3737(9) 0.5981(7) 0.1007(5) 0.065(3) Uani 1 1 d . . . . .
H28 H 0.315347 0.584932 0.116542 0.077 Uiso 1 1 calc R U . . .
C29 C 1.0128(9) 0.5109(7) 0.7899(5) 0.058(3) Uani 1 1 d . . . . .
H29 H 0.978370 0.458117 0.796190 0.070 Uiso 1 1 calc R U . . .
C30 C 1.1123(8) 0.4880(6) 0.7686(5) 0.063(2) Uani 1 1 d . . . . .
H30 H 1.147428 0.540333 0.761884 0.075 Uiso 0.58(5) 1 calc R U P B 1
H30A H 1.147428 0.540333 0.761884 0.075 Uiso 0.42(5) 1 calc R U P B 2
C31 C 1.0392(9) 0.5546(7) 0.8541(6) 0.061(3) Uani 1 1 d . . . . .
C32 C 1.0853(9) 0.6317(7) 0.8579(6) 0.076(3) Uani 1 1 d . . . . .
H32 H 1.095971 0.657843 0.820508 0.091 Uiso 1 1 calc R U . . .
C33 C 1.1160(11) 0.6700(9) 0.9197(7) 0.092(4) Uani 1 1 d . . . . .
H33 H 1.146968 0.723014 0.923266 0.111 Uiso 1 1 calc R U . . .
C34 C 1.1024(12) 0.6329(10) 0.9745(7) 0.094(4) Uani 1 1 d . . . . .
H34 H 1.124671 0.659157 1.015480 0.112 Uiso 1 1 calc R U . . .
C35 C 1.0576(12) 0.5601(11) 0.9690(6) 0.092(4) Uani 1 1 d . . . . .
H35 H 1.045824 0.534784 1.006371 0.111 Uiso 1 1 calc R U . . .
C36 C 1.0263(10) 0.5179(8) 0.9082(6) 0.076(3) Uani 1 1 d . . . . .
H36 H 0.996741 0.464482 0.905910 0.092 Uiso 1 1 calc R U . . .
C37 C 1.1892(8) 0.4393(6) 0.8214(5) 0.070(2) Uani 1 1 d G U . . .
C38 C 1.2795(12) 0.4735(8) 0.8612(11) 0.079(5) Uani 0.58(5) 1 d G U P B 1
H38 H 1.296764 0.529091 0.855359 0.095 Uiso 0.58(5) 1 calc R U P B 1
C39 C 1.3445(18) 0.4264(13) 0.9095(12) 0.083(4) Uani 0.58(5) 1 d G U P B 1
H39 H 1.406277 0.449735 0.936649 0.100 Uiso 0.58(5) 1 calc R U P B 1
C40 C 1.319(2) 0.3451(13) 0.9180(7) 0.084(5) Uani 0.58(5) 1 d G U P B 1
H40 H 1.363736 0.312851 0.950992 0.100 Uiso 0.58(5) 1 calc R U P B 1
C41 C 1.2290(18) 0.3109(9) 0.8782(12) 0.082(4) Uani 0.58(5) 1 d G U P B 1
H41 H 1.211681 0.255322 0.884045 0.099 Uiso 0.58(5) 1 calc R U P B 1
C42 C 1.1639(11) 0.3580(7) 0.8299(11) 0.080(4) Uani 0.58(5) 1 d G U P B 1
H42 H 1.102167 0.334677 0.802754 0.096 Uiso 0.58(5) 1 calc R U P B 1
C43 C 0.0571(10) 0.5016(7) 0.2334(6) 0.070(3) Uani 1 1 d . . . . .
H43 H 0.123419 0.532893 0.237845 0.084 Uiso 1 1 calc R U . . .
C44 C 0.0821(9) 0.4118(6) 0.2278(6) 0.062(3) Uani 1 1 d . . . . .
H44 H 0.016277 0.380480 0.224940 0.075 Uiso 1 1 calc R U . . .
C45 C -0.0211(11) 0.5349(8) 0.1755(6) 0.079(3) Uani 1 1 d . . . . .
C46 C 0.0061(13) 0.5991(11) 0.1398(7) 0.103(5) Uani 1 1 d . . . . .
H46 H 0.076226 0.618240 0.151662 0.124 Uiso 1 1 calc R U . . .
C47 C -0.0640(16) 0.6359(13) 0.0881(8) 0.121(6) Uani 1 1 d . . . . .
H47 H -0.044675 0.681156 0.065806 0.145 Uiso 1 1 calc R U . . .
C48 C -0.1610(19) 0.6046(16) 0.0710(8) 0.134(7) Uani 1 1 d . . . . .
H48 H -0.210995 0.628650 0.035570 0.160 Uiso 1 1 calc R U . . .
C49 C -0.1901(13) 0.5417(13) 0.1011(10) 0.124(6) Uani 1 1 d . . . . .
H49 H -0.258377 0.519308 0.086057 0.148 Uiso 1 1 calc R U . . .
C50 C -0.1179(13) 0.5079(11) 0.1564(9) 0.114(5) Uani 1 1 d . . . . .
H50 H -0.139837 0.465218 0.180019 0.136 Uiso 1 1 calc R U . . .
C51 C 0.1161(9) 0.3922(7) 0.1670(6) 0.065(3) Uani 1 1 d . . . . .
C52 C 0.2090(9) 0.4210(7) 0.1574(6) 0.074(3) Uani 1 1 d . . . . .
H52 H 0.254243 0.453123 0.190116 0.089 Uiso 1 1 calc R U . . .
C53 C 0.2368(10) 0.4038(8) 0.1014(6) 0.081(3) Uani 1 1 d . . . . .
H53 H 0.299898 0.425299 0.095202 0.097 Uiso 1 1 calc R U . . .
C54 C 0.1721(14) 0.3548(10) 0.0536(7) 0.098(4) Uani 1 1 d . . . . .
H54 H 0.189453 0.343231 0.014282 0.118 Uiso 1 1 calc R U . . .
C55 C 0.0825(12) 0.3238(11) 0.0655(7) 0.093(4) Uani 1 1 d . . . . .
H55 H 0.039599 0.287672 0.034885 0.111 Uiso 1 1 calc R U . . .
C56 C 0.0546(10) 0.3432(9) 0.1192(6) 0.085(4) Uani 1 1 d . . . . .
H56 H -0.009568 0.322782 0.124568 0.102 Uiso 1 1 calc R U . . .
C57 C 0.4750(8) 0.2188(7) 0.2363(5) 0.061(2) Uani 1 1 d D . . . .
H57 H 0.438738 0.272360 0.237307 0.073 Uiso 0.46(5) 1 calc R U P C 1
H57A H 0.442657 0.273406 0.239889 0.073 Uiso 0.54(5) 1 calc R U P C 2
C58 C 0.5836(9) 0.2363(7) 0.2285(5) 0.059(3) Uani 1 1 d . . . . .
H58 H 0.618363 0.182418 0.225837 0.071 Uiso 1 1 calc R U . . .
C59 C 0.407(2) 0.1663(15) 0.1834(10) 0.064(4) Uani 0.46(5) 1 d DG U P C 1
C60 C 0.4485(17) 0.0917(17) 0.1705(15) 0.069(4) Uani 0.46(5) 1 d G U P C 1
H60 H 0.518488 0.077659 0.192162 0.083 Uiso 0.46(5) 1 calc R U P C 1
C61 C 0.387(2) 0.0377(15) 0.1260(15) 0.079(4) Uani 0.46(5) 1 d G U P C 1
H61 H 0.415627 -0.013250 0.117170 0.095 Uiso 0.46(5) 1 calc R U P C 1
C62 C 0.285(2) 0.0583(15) 0.0943(10) 0.080(5) Uani 0.46(5) 1 d G U P C 1
H62 H 0.243255 0.021396 0.063822 0.096 Uiso 0.46(5) 1 calc R U P C 1
C63 C 0.244(2) 0.1329(15) 0.1071(14) 0.077(4) Uani 0.46(5) 1 d G U P C 1
H63 H 0.173743 0.146951 0.085464 0.093 Uiso 0.46(5) 1 calc R U P C 1
C64 C 0.305(2) 0.1869(14) 0.1517(14) 0.068(4) Uani 0.46(5) 1 d G U P C 1
H64 H 0.276603 0.237861 0.160455 0.082 Uiso 0.46(5) 1 calc R U P C 1
C65 C 0.5795(8) 0.2842(6) 0.1661(5) 0.057(2) Uani 1 1 d . . . . .
C66 C 0.5396(10) 0.3639(8) 0.1568(7) 0.081(3) Uani 1 1 d . . . . .
H66 H 0.511550 0.387827 0.189008 0.097 Uiso 1 1 calc R U . . .
C67 C 0.5396(11) 0.4083(8) 0.1029(7) 0.089(4) Uani 1 1 d . . . . .
H67 H 0.512810 0.462694 0.097821 0.107 Uiso 1 1 calc R U . . .
C68 C 0.5789(11) 0.3733(9) 0.0559(6) 0.081(4) Uani 1 1 d . . . . .
H68 H 0.579641 0.403933 0.018315 0.097 Uiso 1 1 calc R U . . .
C69 C 0.6166(12) 0.2957(9) 0.0625(6) 0.088(4) Uani 1 1 d . . . . .
H69 H 0.641475 0.271313 0.029159 0.106 Uiso 1 1 calc R U . . .
C70 C 0.6187(10) 0.2517(7) 0.1191(5) 0.074(3) Uani 1 1 d . . . . .
H70 H 0.647939 0.198068 0.124580 0.089 Uiso 1 1 calc R U . . .
O2 O 0.7340(9) 0.4554(9) 0.7554(6) 0.130(4) Uani 1 1 d . U . . .
H2A H 0.668731 0.455541 0.756022 0.195 Uiso 1 1 d R U . . .
H2B H 0.733351 0.475251 0.717622 0.195 Uiso 1 1 d R U . . .
O3 O 0.8948(9) 0.2117(12) 0.3009(5) 0.143(5) Uani 1 1 d . U . . .
H3A H 0.844218 0.175974 0.292675 0.215 Uiso 1 1 d R U . . .
H3B H 0.943938 0.188814 0.330965 0.215 Uiso 1 1 d R U . . .
O4 O 0.667(2) 0.831(3) 0.3035(14) 0.175(12) Uani 0.5 1 d . U P D 2
H4A H 0.710065 0.817408 0.280863 0.263 Uiso 0.5 1 d R U P D 2
H4B H 0.652855 0.882127 0.294513 0.263 Uiso 0.5 1 d R U P D 2
O5 O 0.7794(13) 0.6812(14) 0.2487(6) 0.202(8) Uani 1 1 d . U . . .
H5A H 0.839844 0.695834 0.243741 0.303 Uiso 1 1 d R U . . .
H5B H 0.786004 0.686594 0.289991 0.303 Uiso 1 1 d R U . . .
O6 O 0.4134(12) 0.4558(10) 0.2971(6) 0.158(6) Uani 1 1 d . U . . .
H6A H 0.467189 0.481380 0.321405 0.237 Uiso 1 1 d R U . . .
H6B H 0.360949 0.489560 0.285775 0.237 Uiso 1 1 d R U . . .
N23 N 0.2414(11) 0.2032(9) 0.3190(6) 0.103(4) Uani 1 1 d . . . . .
C71 C 0.2655(10) 0.2011(7) 0.3741(6) 0.069(3) Uani 1 1 d . . . . .
C72 C 0.3009(9) 0.2049(11) 0.4444(5) 0.070(3) Uani 1 1 d . . . . .
H72A H 0.376464 0.214460 0.457687 0.104 Uiso 1 1 calc R U . . .
H72B H 0.285055 0.152830 0.462679 0.104 Uiso 1 1 calc R U . . .
H72C H 0.265086 0.249828 0.460033 0.104 Uiso 1 1 calc R U . . .
N24 N 0.2861(14) 0.6117(15) 0.3121(10) 0.128(7) Uani 0.84(4) 1 d D U P E 1
C73 C 0.282(3) 0.649(2) 0.3596(11) 0.115(7) Uani 0.84(4) 1 d D U P E 1
C74 C 0.2833(16) 0.6858(19) 0.4186(9) 0.108(7) Uani 0.84(4) 1 d D U P E 1
H74A H 0.231458 0.730075 0.411411 0.162 Uiso 0.84(4) 1 calc R U P E 1
H74B H 0.352888 0.708522 0.438146 0.162 Uiso 0.84(4) 1 calc R U P E 1
H74C H 0.266519 0.644798 0.447799 0.162 Uiso 0.84(4) 1 calc R U P E 1
N26 N 0.729(3) 0.4794(19) 0.3096(12) 0.128(8) Uani 0.53(2) 1 d D U P F 1
C77 C 0.747(3) 0.469(2) 0.3660(12) 0.097(6) Uani 0.53(2) 1 d D U P F 1
C78 C 0.7966(12) 0.4643(11) 0.4304(8) 0.083(4) Uani 0.53(2) 1 d D U P F 1
H78A H 0.844751 0.510729 0.442744 0.125 Uiso 0.53(2) 1 calc R U P F 1
H78B H 0.835947 0.412750 0.439140 0.125 Uiso 0.53(2) 1 calc R U P F 1
H78C H 0.744795 0.465893 0.455458 0.125 Uiso 0.53(2) 1 calc R U P F 1
N26A N 0.819(3) 0.437(2) 0.3183(13) 0.128(8) Uani 0.47(2) 1 d D U P F 2
C77A C 0.804(3) 0.451(2) 0.3685(13) 0.094(6) Uani 0.47(2) 1 d D U P F 2
C78A C 0.7966(12) 0.4643(11) 0.4304(8) 0.083(4) Uani 0.47(2) 1 d D U P F 2
H78D H 0.841779 0.425812 0.459998 0.125 Uiso 0.47(2) 1 d R U P F 2
H78E H 0.723879 0.456312 0.431758 0.125 Uiso 0.47(2) 1 d R U P F 2
H78F H 0.817929 0.520842 0.443538 0.125 Uiso 0.47(2) 1 d R U P F 2
C38A C 1.290(3) 0.474(2) 0.843(2) 0.082(5) Uani 0.42(5) 1 d . U P B 2
H38A H 1.304438 0.526184 0.826836 0.099 Uiso 0.42(5) 1 calc R U P B 2
C39A C 1.368(3) 0.431(2) 0.888(2) 0.082(5) Uani 0.42(5) 1 d . U P B 2
H39A H 1.436451 0.453385 0.902149 0.098 Uiso 0.42(5) 1 calc R U P B 2
C40A C 1.348(3) 0.362(3) 0.911(2) 0.085(5) Uani 0.42(5) 1 d . U P B 2
H40A H 1.402907 0.334552 0.941046 0.102 Uiso 0.42(5) 1 calc R U P B 2
C41A C 1.253(3) 0.327(2) 0.896(2) 0.082(4) Uani 0.42(5) 1 d . U P B 2
H41A H 1.240577 0.278765 0.917356 0.099 Uiso 0.42(5) 1 calc R U P B 2
C42A C 1.170(3) 0.365(2) 0.846(2) 0.079(4) Uani 0.42(5) 1 d . U P B 2
H42A H 1.104042 0.338432 0.831400 0.095 Uiso 0.42(5) 1 calc R U P B 2
C59A C 0.3979(17) 0.1727(13) 0.1804(9) 0.063(3) Uani 0.54(5) 1 d DG U P C 2
C60A C 0.4319(15) 0.1061(15) 0.1510(13) 0.074(4) Uani 0.54(5) 1 d G U P C 2
H60A H 0.504395 0.093997 0.160232 0.089 Uiso 0.54(5) 1 calc R U P C 2
C61A C 0.360(2) 0.0570(15) 0.1080(13) 0.077(4) Uani 0.54(5) 1 d DG U P C 2
H61A H 0.383245 0.011480 0.087856 0.092 Uiso 0.54(5) 1 calc R U P C 2
C62A C 0.2539(19) 0.0747(14) 0.0944(8) 0.078(4) Uani 0.54(5) 1 d DG U P C 2
H62A H 0.204746 0.041170 0.065017 0.093 Uiso 0.54(5) 1 calc R U P C 2
C63A C 0.2199(16) 0.1413(12) 0.1238(12) 0.072(4) Uani 0.54(5) 1 d G U P C 2
H63A H 0.147395 0.153376 0.114553 0.086 Uiso 0.54(5) 1 calc R U P C 2
C64A C 0.2918(18) 0.1903(12) 0.1668(12) 0.066(4) Uani 0.54(5) 1 d G U P C 2
H64A H 0.268543 0.235895 0.186929 0.079 Uiso 0.54(5) 1 calc R U P C 2
C75A C 0.7497(16) 0.0363(14) 0.3594(10) 0.127(5) Uani 1 1 d . U . . .
N25A N 0.7189(14) 0.0914(11) 0.3196(8) 0.147(6) Uani 1 1 d . U . . .
C76A C 0.7821(13) -0.0158(14) 0.4178(8) 0.108(6) Uani 1 1 d . U . . .
H76A H 0.740205 -0.001816 0.447749 0.162 Uiso 1 1 calc R U . . .
H76B H 0.856126 -0.006276 0.439074 0.162 Uiso 1 1 calc R U . . .
H76C H 0.771332 -0.073665 0.405442 0.162 Uiso 1 1 calc R U . . .
C73A C 0.278(12) 0.669(8) 0.386(5) 0.115(9) Uani 0.16(4) 1 d D U P E 2
N24A N 0.278(12) 0.617(8) 0.344(7) 0.117(10) Uani 0.16(4) 1 d D U P E 2
C74A C 0.269(8) 0.747(8) 0.411(4) 0.109(11) Uani 0.16(4) 1 d D U P E 2
H74D H 0.241976 0.785816 0.375995 0.164 Uiso 0.16(4) 1 calc R U P E 2
H74E H 0.338249 0.765382 0.436849 0.164 Uiso 0.16(4) 1 calc R U P E 2
H74F H 0.221640 0.744044 0.439140 0.164 Uiso 0.16(4) 1 calc R U P E 2
C3A C 0.458(6) 0.556(2) 0.552(3) 0.055(5) Uani 0.256(10) 1 d D U P A 2
N3A N 0.435(4) 0.6131(18) 0.5767(17) 0.054(5) Uani 0.256(10) 1 d D U P A 2
C10A C 0.489(4) 0.456(3) 0.5925(13) 0.074(5) Uani 0.256(10) 1 d D U P A 2
N10A N 0.498(6) 0.456(4) 0.6503(13) 0.095(9) Uani 0.256(10) 1 d D U P A 2
C4A C 0.477(6) 0.367(3) 0.557(3) 0.072(5) Uani 0.256(10) 1 d D U P A 2
N4A N 0.452(4) 0.313(2) 0.5835(19) 0.070(6) Uani 0.256(10) 1 d D U P A 2
C14A C 0.653(3) 0.484(4) 0.561(3) 0.054(6) Uani 0.256(10) 1 d D U P A 2
N14A N 0.737(2) 0.499(3) 0.591(3) 0.056(6) Uani 0.256(10) 1 d D U P A 2
C8A C 0.540(5) 0.369(3) 0.432(2) 0.052(5) Uani 0.256(10) 1 d D U P A 2
N8A N 0.560(4) 0.322(3) 0.397(2) 0.056(5) Uani 0.256(10) 1 d D U P A 2
C9A C 0.531(4) 0.557(2) 0.429(2) 0.045(5) Uani 0.256(10) 1 d D U P A 2
N9A N 0.536(4) 0.614(2) 0.3982(19) 0.051(5) Uani 0.256(10) 1 d D U P A 2
C11A C 0.3417(16) 0.458(3) 0.4374(18) 0.044(5) Uani 0.256(10) 1 d D U P A 2
N11A N 0.2570(17) 0.452(3) 0.4065(18) 0.047(5) Uani 0.256(10) 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
Mo2 C9B 2.155(11) . ?
Mo2 C14B 2.162(12) . ?
Mo2 C11B 2.155(11) . ?
Mo2 C8B 2.138(12) . ?
Mo2 C4B 2.133(12) . ?
Mo2 C10B 2.159(10) . ?
Mo2 C3B 2.136(11) . ?
Mo2A C3A 2.158(18) . ?
Mo2A C10A 2.196(17) . ?
Mo2A C4A 2.165(18) . ?
Mo2A C14A 2.163(19) . ?
Mo2A C8A 2.149(18) . ?
Mo2A C9A 2.144(18) . ?
Mo2A C11A 2.155(17) . ?
Mo1 C13 2.133(11) . ?
Mo1 C6 2.159(13) . ?
Mo1 C7 2.172(12) . ?
Mo1 C2 2.129(12) . ?
Mo1 C5 2.143(11) . ?
Mo1 C1 2.112(12) . ?
Mo1 C12 2.150(11) . ?
Mn4 N9B 2.252(12) . ?
Mn4 N4B 2.163(12) 2_656 ?
Mn4 N13 2.112(10) . ?
Mn4 N15 2.239(9) . ?
Mn4 N16 2.285(9) . ?
Mn4 N4A 2.36(2) 2_656 ?
Mn4 N9A 1.78(2) . ?
Mn2 O1 2.373(9) . ?
Mn2 N14B 2.054(11) . ?
Mn2 N6 2.183(12) . ?
Mn2 N2 2.190(10) 2_746 ?
Mn2 N17 2.293(9) . ?
Mn2 N18 2.291(9) . ?
Mn2 N14A 2.42(3) . ?
Mn1 N11B 2.167(11) . ?
Mn1 N7 2.089(10) 2_646 ?
Mn1 N1 2.160(11) 1_455 ?
Mn1 N19 2.206(10) . ?
Mn1 N20 2.299(9) . ?
Mn1 N11A 1.89(2) . ?
Mn3 N8B 2.198(14) . ?
Mn3 N3B 2.129(11) 2_646 ?
Mn3 N12 2.100(9) 2_746 ?
Mn3 N21 2.227(9) . ?
Mn3 N22 2.255(9) . ?
Mn3 N3A 2.268(19) 2_646 ?
Mn3 N8A 1.84(3) . ?
O1 H1A 0.8697 . ?
O1 H1B 0.8701 . ?
N9B C9B 1.158(13) . ?
N14B C14B 1.155(14) . ?
N11B C11B 1.140(13) . ?
N8B C8B 1.160(14) . ?
N4B C4B 1.139(14) . ?
N10B C10B 1.216(15) . ?
N3B C3B 1.141(13) . ?
N13 C13 1.123(14) . ?
N6 C6 1.138(15) . ?
N7 C7 1.126(14) . ?
N2 C2 1.153(14) . ?
N5 C5 1.175(14) . ?
N1 C1 1.167(15) . ?
N12 C12 1.133(13) . ?
N15 H15A 0.9100 . ?
N15 H15B 0.9100 . ?
N15 C15 1.466(14) . ?
N16 H16A 0.9100 . ?
N16 H16B 0.9100 . ?
N16 C16 1.499(14) . ?
N17 H17A 0.9100 . ?
N17 H17B 0.9100 . ?
N17 C29 1.480(14) . ?
N18 H18A 0.9100 . ?
N18 H18B 0.9100 . ?
N18 C30 1.471(14) . ?
N19 H19A 0.9100 . ?
N19 H19B 0.9100 . ?
N19 C43 1.478(15) . ?
N20 H20A 0.9100 . ?
N20 H20B 0.9100 . ?
N20 C44 1.484(15) . ?
N21 H21A 0.9100 . ?
N21 H21B 0.9100 . ?
N21 C57 1.458(13) . ?
N22 H22A 0.9100 . ?
N22 H22B 0.9100 . ?
N22 C58 1.485(13) . ?
C15 H15 1.0000 . ?
C15 C16 1.513(15) . ?
C15 C17 1.552(17) . ?
C16 H16 1.0000 . ?
C16 C23 1.519(15) . ?
C17 C18 1.35(2) . ?
C17 C22 1.35(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.38(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.38(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.33(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.42(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.369(16) . ?
C23 C28 1.390(16) . ?
C24 H24 0.9500 . ?
C24 C25 1.375(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(18) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(17) . ?
C27 H27 0.9500 . ?
C27 C28 1.369(16) . ?
C28 H28 0.9500 . ?
C29 H29 1.0000 . ?
C29 C30 1.553(14) . ?
C29 C31 1.505(15) . ?
C30 H30 1.0000 . ?
C30 H30A 1.0000 . ?
C30 C37 1.529(14) . ?
C31 C32 1.389(17) . ?
C31 C36 1.357(17) . ?
C32 H32 0.9500 . ?
C32 C33 1.424(18) . ?
C33 H33 0.9500 . ?
C33 C34 1.38(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.32(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.433(18) . ?
C36 H36 0.9500 . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C37 C38A 1.41(4) . ?
C37 C42A 1.38(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C42 1.3900 . ?
C42 H42 0.9500 . ?
C43 H43 1.0000 . ?
C43 C44 1.510(14) . ?
C43 C45 1.493(16) . ?
C44 H44 1.0000 . ?
C44 C51 1.523(16) . ?
C45 C46 1.40(2) . ?
C45 C50 1.32(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.38(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.34(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.32(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.42(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.384(16) . ?
C51 C56 1.382(15) . ?
C52 H52 0.9500 . ?
C52 C53 1.374(17) . ?
C53 H53 0.9500 . ?
C53 C54 1.40(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.38(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.337(18) . ?
C56 H56 0.9500 . ?
C57 H57 1.0000 . ?
C57 H57A 1.0000 . ?
C57 C58 1.522(14) . ?
C57 C59 1.512(16) . ?
C57 C59A 1.549(14) . ?
C58 H58 1.0000 . ?
C58 C65 1.536(14) . ?
C59 C60 1.3900 . ?
C59 C64 1.3900 . ?
C60 H60 0.9500 . ?
C60 C61 1.3900 . ?
C61 H61 0.9500 . ?
C61 C62 1.3900 . ?
C62 H62 0.9500 . ?
C62 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C64 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.395(16) . ?
C65 C70 1.359(15) . ?
C66 H66 0.9500 . ?
C66 C67 1.364(17) . ?
C67 H67 0.9500 . ?
C67 C68 1.375(18) . ?
C68 H68 0.9500 . ?
C68 C69 1.352(19) . ?
C69 H69 0.9500 . ?
C69 C70 1.403(17) . ?
C70 H70 0.9500 . ?
O2 H2A 0.8696 . ?
O2 H2B 0.8702 . ?
O3 H3A 0.8704 . ?
O3 H3B 0.8703 . ?
O4 H4A 0.8700 . ?
O4 H4B 0.8700 . ?
O5 H5A 0.8699 . ?
O5 H5B 0.8698 . ?
O6 H6A 0.8704 . ?
O6 H6B 0.8698 . ?
N23 C71 1.141(15) . ?
C71 C72 1.454(17) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
N24 C73 1.20(3) . ?
C73 C74 1.40(2) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
N26 C77 1.18(3) . ?
C77 C78 1.36(3) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
N26A C77A 1.17(3) . ?
C77A C78A 1.37(3) . ?
C78A H78D 0.9764 . ?
C78A H78E 0.9832 . ?
C78A H78F 0.9825 . ?
C38A H38A 0.9500 . ?
C38A C39A 1.41(4) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.28(5) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.34(5) . ?
C41A H41A 0.9500 . ?
C41A C42A 1.45(5) . ?
C42A H42A 0.9500 . ?
C59A C60A 1.3900 . ?
C59A C64A 1.3900 . ?
C60A H60A 0.9500 . ?
C60A C61A 1.3900 . ?
C61A H61A 0.9500 . ?
C61A C62A 1.3900 . ?
C62A H62A 0.9500 . ?
C62A C63A 1.3900 . ?
C63A H63A 0.9500 . ?
C63A C64A 1.3900 . ?
C64A H64A 0.9500 . ?
C75A N25A 1.23(2) . ?
C75A C76A 1.48(3) . ?
C76A H76A 0.9800 . ?
C76A H76B 0.9800 . ?
C76A H76C 0.9800 . ?
C73A N24A 1.22(4) . ?
C73A C74A 1.40(3) . ?
C74A H74D 0.9800 . ?
C74A H74E 0.9800 . ?
C74A H74F 0.9800 . ?
C3A N3A 1.150(18) . ?
C10A N10A 1.212(18) . ?
C4A N4A 1.156(19) . ?
C14A N14A 1.163(19) . ?
C8A N8A 1.153(18) . ?
C9A N9A 1.150(18) . ?
C11A N11A 1.147(18) . ?

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
C9B Mo2 C14B 87.1(7) . . ?
C9B Mo2 C10B 138.4(7) . . ?
C11B Mo2 C9B 85.0(6) . . ?
C11B Mo2 C14B 170.7(7) . . ?
C11B Mo2 C10B 110.0(7) . . ?
C8B Mo2 C9B 75.6(6) . . ?
C8B Mo2 C14B 89.2(8) . . ?
C8B Mo2 C11B 84.1(6) . . ?
C8B Mo2 C10B 142.3(7) . . ?
C4B Mo2 C9B 151.1(7) . . ?
C4B Mo2 C14B 100.3(9) . . ?
C4B Mo2 C11B 84.4(8) . . ?
C4B Mo2 C8B 76.6(8) . . ?
C4B Mo2 C10B 70.4(8) . . ?
C4B Mo2 C3B 132.4(8) . . ?
C10B Mo2 C14B 79.3(9) . . ?
C3B Mo2 C9B 72.7(6) . . ?
C3B Mo2 C14B 98.6(8) . . ?
C3B Mo2 C11B 83.7(8) . . ?
C3B Mo2 C8B 146.9(7) . . ?
C3B Mo2 C10B 70.8(7) . . ?
C3A Mo2A C10A 50(2) . . ?
C3A Mo2A C4A 91(3) . . ?
C3A Mo2A C14A 81(3) . . ?
C4A Mo2A C10A 44(2) . . ?
C14A Mo2A C10A 70(3) . . ?
C14A Mo2A C4A 88(3) . . ?
C8A Mo2A C3A 177(3) . . ?
C8A Mo2A C10A 130(2) . . ?
C8A Mo2A C4A 88(3) . . ?
C8A Mo2A C14A 102(3) . . ?
C8A Mo2A C11A 90(2) . . ?
C9A Mo2A C3A 90(2) . . ?
C9A Mo2A C10A 136.5(18) . . ?
C9A Mo2A C4A 179(3) . . ?
C9A Mo2A C14A 92(2) . . ?
C9A Mo2A C8A 91(2) . . ?
C9A Mo2A C11A 89.4(18) . . ?
C11A Mo2A C3A 88(2) . . ?
C11A Mo2A C10A 101.9(18) . . ?
C11A Mo2A C4A 91(2) . . ?
C11A Mo2A C14A 169(2) . . ?
C13 Mo1 C6 88.7(5) . . ?
C13 Mo1 C7 90.7(4) . . ?
C13 Mo1 C5 84.0(4) . . ?
C13 Mo1 C12 173.5(4) . . ?
C6 Mo1 C7 74.2(3) . . ?
C2 Mo1 C13 100.0(5) . . ?
C2 Mo1 C6 147.3(4) . . ?
C2 Mo1 C7 74.2(4) . . ?
C2 Mo1 C5 69.5(5) . . ?
C2 Mo1 C12 83.7(5) . . ?
C5 Mo1 C6 143.2(5) . . ?
C5 Mo1 C7 141.6(5) . . ?
C5 Mo1 C12 102.3(4) . . ?
C1 Mo1 C13 94.2(5) . . ?
C1 Mo1 C6 75.6(5) . . ?
C1 Mo1 C7 149.3(5) . . ?
C1 Mo1 C2 134.2(4) . . ?
C1 Mo1 C5 69.1(5) . . ?
C1 Mo1 C12 86.7(5) . . ?
C12 Mo1 C6 85.3(4) . . ?
C12 Mo1 C7 85.3(4) . . ?
N9B Mn4 N16 96.0(5) . . ?
N9B Mn4 N4A 106.3(12) . 2_656 ?
N4B Mn4 N9B 90.3(5) 2_656 . ?
N4B Mn4 N15 82.7(5) 2_656 . ?
N4B Mn4 N16 155.9(5) 2_656 . ?
N4B Mn4 N4A 16.4(12) 2_656 2_656 ?
N13 Mn4 N9B 97.1(5) . . ?
N13 Mn4 N4B 101.1(6) . 2_656 ?
N13 Mn4 N15 139.0(5) . . ?
N13 Mn4 N16 101.2(4) . . ?
N13 Mn4 N4A 95.1(14) . 2_656 ?
N15 Mn4 N9B 123.9(5) . . ?
N15 Mn4 N16 74.4(3) . . ?
N15 Mn4 N4A 77.1(12) . 2_656 ?
N16 Mn4 N4A 150.5(12) . 2_656 ?
N9A Mn4 N13 103.3(15) . . ?
N9A Mn4 N15 117.7(15) . . ?
N9A Mn4 N16 96.9(16) . . ?
N9A Mn4 N4A 103.1(18) . 2_656 ?
O1 Mn2 N14A 86.0(15) . . ?
N14B Mn2 O1 80.9(6) . . ?
N14B Mn2 N6 96.3(6) . . ?
N14B Mn2 N2 96.4(6) . 2_746 ?
N14B Mn2 N17 104.9(5) . . ?
N14B Mn2 N18 159.5(6) . . ?
N6 Mn2 O1 176.8(4) . . ?
N6 Mn2 N2 91.3(4) . 2_746 ?
N6 Mn2 N17 94.5(4) . . ?
N6 Mn2 N18 104.2(4) . . ?
N6 Mn2 N14A 91.1(14) . . ?
N2 Mn2 O1 90.6(4) 2_746 . ?
N2 Mn2 N17 157.2(4) 2_746 . ?
N2 Mn2 N18 82.6(4) 2_746 . ?
N2 Mn2 N14A 101.4(13) 2_746 . ?
N17 Mn2 O1 84.8(3) . . ?
N17 Mn2 N14A 100.6(13) . . ?
N18 Mn2 O1 78.6(4) . . ?
N18 Mn2 N17 74.5(3) . . ?
N18 Mn2 N14A 164.2(15) . . ?
N11B Mn1 N19 129.0(6) . . ?
N11B Mn1 N20 92.2(5) . . ?
N7 Mn1 N11B 99.7(6) 2_646 . ?
N7 Mn1 N1 98.5(4) 2_646 1_455 ?
N7 Mn1 N19 131.1(5) 2_646 . ?
N7 Mn1 N20 102.2(4) 2_646 . ?
N1 Mn1 N11B 94.9(6) 1_455 . ?
N1 Mn1 N19 83.1(4) 1_455 . ?
N1 Mn1 N20 156.6(4) 1_455 . ?
N19 Mn1 N20 75.1(4) . . ?
N11A Mn1 N19 118.0(13) . . ?
N11A Mn1 N20 80.7(14) . . ?
N8B Mn3 N21 107.4(5) . . ?
N8B Mn3 N22 99.3(6) . . ?
N8B Mn3 N3A 108.5(11) . 2_646 ?
N3B Mn3 N8B 94.3(7) 2_646 . ?
N3B Mn3 N21 86.0(4) 2_646 . ?
N3B Mn3 N22 159.6(4) 2_646 . ?
N3B Mn3 N3A 15.0(9) 2_646 2_646 ?
N12 Mn3 N8B 98.9(6) 2_746 . ?
N12 Mn3 N3B 94.9(5) 2_746 2_646 ?
N12 Mn3 N21 153.6(4) 2_746 . ?
N12 Mn3 N22 97.9(4) 2_746 . ?
N12 Mn3 N3A 97.2(13) 2_746 2_646 ?
N21 Mn3 N22 75.5(3) . . ?
N21 Mn3 N3A 77.3(12) . 2_646 ?
N22 Mn3 N3A 145.7(10) . 2_646 ?
N8A Mn3 N21 100.5(17) . . ?
N8A Mn3 N22 91.5(16) . . ?
Mn2 O1 H1A 111.9 . . ?
Mn2 O1 H1B 134.1 . . ?
H1A O1 H1B 104.5 . . ?
C9B N9B Mn4 163.7(14) . . ?
C14B N14B Mn2 173.5(13) . . ?
C11B N11B Mn1 173.6(13) . . ?
C8B N8B Mn3 158.5(15) . . ?
C4B N4B Mn4 148.6(17) . 2_646 ?
C3B N3B Mn3 154.4(13) . 2_656 ?
C13 N13 Mn4 171.6(10) . . ?
C6 N6 Mn2 162.9(11) . . ?
C7 N7 Mn1 158.2(12) . 2_656 ?
C2 N2 Mn2 154.4(11) . 2_756 ?
C1 N1 Mn1 156.5(11) . 1_655 ?
C12 N12 Mn3 173.3(9) . 2_756 ?
Mn4 N15 H15A 108.7 . . ?
Mn4 N15 H15B 108.7 . . ?
H15A N15 H15B 107.6 . . ?
C15 N15 Mn4 114.4(7) . . ?
C15 N15 H15A 108.7 . . ?
C15 N15 H15B 108.7 . . ?
Mn4 N16 H16A 109.1 . . ?
Mn4 N16 H16B 109.1 . . ?
H16A N16 H16B 107.8 . . ?
C16 N16 Mn4 112.5(6) . . ?
C16 N16 H16A 109.1 . . ?
C16 N16 H16B 109.1 . . ?
Mn2 N17 H17A 109.5 . . ?
Mn2 N17 H17B 109.5 . . ?
H17A N17 H17B 108.1 . . ?
C29 N17 Mn2 110.7(6) . . ?
C29 N17 H17A 109.5 . . ?
C29 N17 H17B 109.5 . . ?
Mn2 N18 H18A 108.6 . . ?
Mn2 N18 H18B 108.6 . . ?
H18A N18 H18B 107.6 . . ?
C30 N18 Mn2 114.5(6) . . ?
C30 N18 H18A 108.6 . . ?
C30 N18 H18B 108.6 . . ?
Mn1 N19 H19A 108.5 . . ?
Mn1 N19 H19B 108.5 . . ?
H19A N19 H19B 107.5 . . ?
C43 N19 Mn1 115.0(7) . . ?
C43 N19 H19A 108.5 . . ?
C43 N19 H19B 108.5 . . ?
Mn1 N20 H20A 109.6 . . ?
Mn1 N20 H20B 109.6 . . ?
H20A N20 H20B 108.1 . . ?
C44 N20 Mn1 110.2(6) . . ?
C44 N20 H20A 109.6 . . ?
C44 N20 H20B 109.6 . . ?
Mn3 N21 H21A 108.7 . . ?
Mn3 N21 H21B 108.7 . . ?
H21A N21 H21B 107.6 . . ?
C57 N21 Mn3 114.2(6) . . ?
C57 N21 H21A 108.7 . . ?
C57 N21 H21B 108.7 . . ?
Mn3 N22 H22A 109.4 . . ?
Mn3 N22 H22B 109.4 . . ?
H22A N22 H22B 108.0 . . ?
C58 N22 Mn3 111.3(6) . . ?
C58 N22 H22A 109.4 . . ?
C58 N22 H22B 109.4 . . ?
N9B C9B Mo2 179.4(15) . . ?
N14B C14B Mo2 175.6(18) . . ?
N11B C11B Mo2 175.0(12) . . ?
N8B C8B Mo2 177.8(15) . . ?
N4B C4B Mo2 176.9(19) . . ?
N10B C10B Mo2 175.7(18) . . ?
N3B C3B Mo2 176.3(15) . . ?
N13 C13 Mo1 176.2(12) . . ?
N6 C6 Mo1 175.3(11) . . ?
N7 C7 Mo1 177.1(12) . . ?
N2 C2 Mo1 175.3(12) . . ?
N5 C5 Mo1 175.6(11) . . ?
N1 C1 Mo1 178.2(13) . . ?
N12 C12 Mo1 176.4(9) . . ?
N15 C15 H15 107.4 . . ?
N15 C15 C16 109.2(10) . . ?
N15 C15 C17 113.9(10) . . ?
C16 C15 H15 107.4 . . ?
C16 C15 C17 111.4(10) . . ?
C17 C15 H15 107.4 . . ?
N16 C16 C15 107.5(10) . . ?
N16 C16 H16 107.8 . . ?
N16 C16 C23 114.7(9) . . ?
C15 C16 H16 107.8 . . ?
C15 C16 C23 111.2(10) . . ?
C23 C16 H16 107.8 . . ?
C18 C17 C15 120.9(14) . . ?
C18 C17 C22 118.8(14) . . ?
C22 C17 C15 120.3(13) . . ?
C17 C18 H18 118.6 . . ?
C17 C18 C19 122.8(17) . . ?
C19 C18 H18 118.6 . . ?
C18 C19 H19 121.8 . . ?
C20 C19 C18 116.4(16) . . ?
C20 C19 H19 121.8 . . ?
C19 C20 H20 118.2 . . ?
C21 C20 C19 123.5(15) . . ?
C21 C20 H20 118.2 . . ?
C20 C21 H21 121.2 . . ?
C20 C21 C22 117.6(18) . . ?
C22 C21 H21 121.2 . . ?
C17 C22 C21 120.9(17) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C16 121.3(10) . . ?
C24 C23 C28 118.4(11) . . ?
C28 C23 C16 120.1(10) . . ?
C23 C24 H24 118.9 . . ?
C23 C24 C25 122.2(11) . . ?
C25 C24 H24 118.9 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.5(11) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 120.6 . . ?
C25 C26 C27 118.7(11) . . ?
C27 C26 H26 120.6 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.2(11) . . ?
C28 C27 H27 119.4 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 119.9(11) . . ?
C27 C28 H28 120.0 . . ?
N17 C29 H29 106.7 . . ?
N17 C29 C30 108.0(9) . . ?
N17 C29 C31 116.4(8) . . ?
C30 C29 H29 106.7 . . ?
C31 C29 H29 106.7 . . ?
C31 C29 C30 111.8(9) . . ?
N18 C30 C29 109.3(9) . . ?
N18 C30 H30 107.7 . . ?
N18 C30 H30A 107.7 . . ?
N18 C30 C37 113.1(8) . . ?
C29 C30 H30 107.7 . . ?
C29 C30 H30A 107.7 . . ?
C37 C30 C29 111.2(9) . . ?
C37 C30 H30 107.7 . . ?
C37 C30 H30A 107.7 . . ?
C32 C31 C29 118.2(11) . . ?
C36 C31 C29 121.4(11) . . ?
C36 C31 C32 120.1(11) . . ?
C31 C32 H32 121.2 . . ?
C31 C32 C33 117.6(13) . . ?
C33 C32 H32 121.2 . . ?
C32 C33 H33 118.9 . . ?
C34 C33 C32 122.2(14) . . ?
C34 C33 H33 118.9 . . ?
C33 C34 H34 120.7 . . ?
C35 C34 C33 118.5(13) . . ?
C35 C34 H34 120.7 . . ?
C34 C35 H35 119.0 . . ?
C34 C35 C36 121.9(14) . . ?
C36 C35 H35 119.0 . . ?
C31 C36 C35 119.6(13) . . ?
C31 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C38 C37 C30 123.0(9) . . ?
C38 C37 C42 120.0 . . ?
C42 C37 C30 117.0(9) . . ?
C38A C37 C30 114.8(19) . . ?
C42A C37 C30 126.0(19) . . ?
C42A C37 C38A 119(2) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42 120.0 . . ?
N19 C43 H43 107.1 . . ?
N19 C43 C44 108.8(10) . . ?
N19 C43 C45 112.4(10) . . ?
C44 C43 H43 107.1 . . ?
C45 C43 H43 107.1 . . ?
C45 C43 C44 113.9(10) . . ?
N20 C44 C43 108.3(9) . . ?
N20 C44 H44 107.0 . . ?
N20 C44 C51 114.1(9) . . ?
C43 C44 H44 107.0 . . ?
C43 C44 C51 113.1(10) . . ?
C51 C44 H44 107.0 . . ?
C46 C45 C43 120.2(13) . . ?
C50 C45 C43 122.9(15) . . ?
C50 C45 C46 116.9(14) . . ?
C45 C46 H46 118.4 . . ?
C47 C46 C45 123.1(18) . . ?
C47 C46 H46 118.4 . . ?
C46 C47 H47 121.7 . . ?
C48 C47 C46 116.6(19) . . ?
C48 C47 H47 121.7 . . ?
C47 C48 H48 118.5 . . ?
C49 C48 C47 123(2) . . ?
C49 C48 H48 118.5 . . ?
C48 C49 H49 120.5 . . ?
C48 C49 C50 119(2) . . ?
C50 C49 H49 120.5 . . ?
C45 C50 C49 121.1(19) . . ?
C45 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C52 C51 C44 122.3(10) . . ?
C56 C51 C44 120.4(11) . . ?
C56 C51 C52 117.4(12) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 C51 121.1(12) . . ?
C53 C52 H52 119.4 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0(13) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 121.1 . . ?
C55 C54 C53 117.8(14) . . ?
C55 C54 H54 121.1 . . ?
C54 C55 H55 119.2 . . ?
C56 C55 C54 121.5(14) . . ?
C56 C55 H55 119.2 . . ?
C51 C56 H56 119.0 . . ?
C55 C56 C51 122.1(13) . . ?
C55 C56 H56 119.0 . . ?
N21 C57 H57 108.3 . . ?
N21 C57 H57A 106.3 . . ?
N21 C57 C58 108.3(8) . . ?
N21 C57 C59 108.9(13) . . ?
N21 C57 C59A 111.8(12) . . ?
C58 C57 H57 108.3 . . ?
C58 C57 H57A 106.3 . . ?
C58 C57 C59A 117.2(11) . . ?
C59 C57 H57 108.3 . . ?
C59 C57 C58 114.5(14) . . ?
C59A C57 H57A 106.3 . . ?
N22 C58 C57 108.7(8) . . ?
N22 C58 H58 107.9 . . ?
N22 C58 C65 112.2(9) . . ?
C57 C58 H58 107.9 . . ?
C57 C58 C65 112.1(9) . . ?
C65 C58 H58 107.9 . . ?
C60 C59 C57 117.1(17) . . ?
C60 C59 C64 120.0 . . ?
C64 C59 C57 122.7(17) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C59 C64 H64 120.0 . . ?
C63 C64 C59 120.0 . . ?
C63 C64 H64 120.0 . . ?
C66 C65 C58 121.4(10) . . ?
C70 C65 C58 121.0(9) . . ?
C70 C65 C66 117.6(10) . . ?
C65 C66 H66 119.1 . . ?
C67 C66 C65 121.9(12) . . ?
C67 C66 H66 119.1 . . ?
C66 C67 H67 120.5 . . ?
C66 C67 C68 119.1(12) . . ?
C68 C67 H67 120.5 . . ?
C67 C68 H68 119.6 . . ?
C69 C68 C67 120.9(12) . . ?
C69 C68 H68 119.6 . . ?
C68 C69 H69 120.3 . . ?
C68 C69 C70 119.3(12) . . ?
C70 C69 H69 120.3 . . ?
C65 C70 C69 121.2(11) . . ?
C65 C70 H70 119.4 . . ?
C69 C70 H70 119.4 . . ?
H2A O2 H2B 104.5 . . ?
H3A O3 H3B 104.5 . . ?
H4A O4 H4B 104.5 . . ?
H5A O5 H5B 104.5 . . ?
H6A O6 H6B 109.5 . . ?
N23 C71 C72 175.2(15) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N24 C73 C74 174(3) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N26 C77 C78 163(4) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N26A C77A C78A 174(4) . . ?
C77A C78A H78D 109.9 . . ?
C77A C78A H78E 109.4 . . ?
C77A C78A H78F 109.5 . . ?
H78D C78A H78E 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.0 . . ?
C37 C38A H38A 120.6 . . ?
C39A C38A C37 119(3) . . ?
C39A C38A H38A 120.6 . . ?
C38A C39A H39A 119.7 . . ?
C40A C39A C38A 121(3) . . ?
C40A C39A H39A 119.7 . . ?
C39A C40A H40A 118.0 . . ?
C39A C40A C41A 124(4) . . ?
C41A C40A H40A 118.0 . . ?
C40A C41A H41A 120.5 . . ?
C40A C41A C42A 119(3) . . ?
C42A C41A H41A 120.5 . . ?
C37 C42A C41A 118(3) . . ?
C37 C42A H42A 120.9 . . ?
C41A C42A H42A 120.9 . . ?
C60A C59A C57 120.1(14) . . ?
C60A C59A C64A 120.0 . . ?
C64A C59A C57 119.2(14) . . ?
C59A C60A H60A 120.0 . . ?
C61A C60A C59A 120.0 . . ?
C61A C60A H60A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C60A C61A C62A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C61A C62A C63A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C64A C63A C62A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C59A C64A H64A 120.0 . . ?
C63A C64A C59A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
N25A C75A C76A 167(2) . . ?
C75A C76A H76A 109.5 . . ?
C75A C76A H76B 109.5 . . ?
C75A C76A H76C 109.5 . . ?
H76A C76A H76B 109.5 . . ?
H76A C76A H76C 109.5 . . ?
H76B C76A H76C 109.5 . . ?
N24A C73A C74A 158(9) . . ?
C73A C74A H74D 109.5 . . ?
C73A C74A H74E 109.5 . . ?
C73A C74A H74F 109.5 . . ?
H74D C74A H74E 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
N3A C3A Mo2A 170(5) . . ?
N10A C10A Mo2A 169(5) . . ?
N4A C4A Mo2A 170(6) . . ?
N14A C14A Mo2A 172(6) . . ?
C14A N14A Mn2 160(4) . . ?
N8A C8A Mo2A 176(5) . . ?
C8A N8A Mn3 153(5) . . ?
N9A C9A Mo2A 171(5) . . ?
C9A N9A Mn4 166(5) . . ?
N11A C11A Mo2A 177(4) . . ?
C11A N11A Mn1 165(4) . . ?

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
_geom_hbond_publ_flag
O1 H1A O2 0.87 2.15 2.858(16) 138.4 . yes
O1 H1B N5 0.87 2.27 3.029(17) 145.8 2_746 yes
N15 H15A N24 0.91 2.82 3.52(2) 134.7 . yes
N15 H15A N24A 0.91 3.08 3.82(17) 139.8 . yes
N15 H15B N10B 0.91 2.46 3.37(2) 174.0 2_656 yes
N16 H16A O5 0.91 2.23 3.091(18) 158.6 . yes
N16 H16B O6 0.91 2.94 3.66(2) 136.4 . yes
N16 H16B N26 0.91 2.69 3.30(3) 125.6 . yes
N17 H17A O3 0.91 2.77 3.595(18) 152.1 2_756 yes
N17 H17B O2 0.91 2.60 3.298(15) 134.3 . yes
N19 H19A N26A 0.91 2.37 3.18(4) 148.5 1_455 yes
N19 H19B N5 0.91 2.46 3.344(18) 165.4 1_455 yes
N20 H20A O6 0.91 2.62 3.530(19) 176.7 . yes
N20 H20B N23 0.91 2.34 3.187(18) 155.3 . yes
N21 H21A N10B 0.91 2.58 3.43(2) 156.8 2_646 yes
N21 H21B N23 0.91 2.53 3.424(17) 168.5 . yes
N22 H22A N26 0.91 2.71 3.43(3) 136.2 . yes
N22 H22B O3 0.91 2.57 3.432(16) 158.9 . yes
O2 H2A N10B 0.87 2.28 2.98(2) 137.5 . yes
O2 H2B N14B 0.87 2.72 3.54(2) 158.2 . yes
O3 H3A N12 0.87 3.52 3.659(14) 92.2 2_746 yes
O3 H3A N25A 0.87 2.35 3.15(2) 154.4 . yes
O3 H3B N6 0.87 2.50 3.336(19) 161.9 2_746 yes
O3 H3B N7 0.87 3.16 3.510(19) 106.5 2_746 yes
O4 H4A O5 0.87 2.56 3.23(4) 134.4 . yes
O5 H5A N5 0.87 2.47 3.12(2) 132.0 . yes
O5 H5B N13 0.87 2.49 3.328(17) 161.2 . yes
O6 H6A N9B 0.87 2.57 3.356(19) 150.0 . yes
O6 H6B N24 0.87 2.36 3.11(3) 145.4 . yes
O6 H6B N24A 0.87 2.80 3.48(13) 136.5 . yes

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
Mn4 N15 C15 C16 40.3(13) . . . . ?
Mn4 N15 C15 C17 165.5(9) . . . . ?
Mn4 N16 C16 C15 40.0(12) . . . . ?
Mn4 N16 C16 C23 164.1(8) . . . . ?
Mn2 N17 C29 C30 48.0(10) . . . . ?
Mn2 N17 C29 C31 174.7(8) . . . . ?
Mn2 N18 C30 C29 30.4(11) . . . . ?
Mn2 N18 C30 C37 154.8(7) . . . . ?
Mn1 N19 C43 C44 36.6(12) . . . . ?
Mn1 N19 C43 C45 163.7(9) . . . . ?
Mn1 N20 C44 C43 43.8(11) . . . . ?
Mn1 N20 C44 C51 170.6(7) . . . . ?
Mn3 N21 C57 C58 38.3(10) . . . . ?
Mn3 N21 C57 C59 163.4(13) . . . . ?
Mn3 N21 C57 C59A 168.9(11) . . . . ?
Mn3 N22 C58 C57 41.4(10) . . . . ?
Mn3 N22 C58 C65 166.0(7) . . . . ?
N13 Mn4 N9A C9A -6(21) . . . . ?
N7 Mn1 N11A C11A -50(16) 2_646 . . . ?
N1 Mn1 N11A C11A 53(16) 1_455 . . . ?
N12 Mn3 N8A C8A -53(12) 2_746 . . . ?
N15 Mn4 N9A C9A 174(20) . . . . ?
N15 C15 C16 N16 -51.7(13) . . . . ?
N15 C15 C16 C23 -177.9(9) . . . . ?
N15 C15 C17 C18 132.9(13) . . . . ?
N15 C15 C17 C22 -47.7(16) . . . . ?
N16 Mn4 N9A C9A 98(21) . . . . ?
N16 C16 C23 C24 -49.1(15) . . . . ?
N16 C16 C23 C28 136.1(11) . . . . ?
N17 C29 C30 N18 -51.4(11) . . . . ?
N17 C29 C30 C37 -177.0(8) . . . . ?
N17 C29 C31 C32 -59.1(14) . . . . ?
N17 C29 C31 C36 126.0(12) . . . . ?
N18 C30 C37 C38 132.4(15) . . . . ?
N18 C30 C37 C42 -49.3(14) . . . . ?
N18 C30 C37 C38A 114(2) . . . . ?
N18 C30 C37 C42A -63(3) . . . . ?
N19 Mn1 N11A C11A 142(15) . . . . ?
N19 C43 C44 N20 -52.5(13) . . . . ?
N19 C43 C44 C51 -179.9(10) . . . . ?
N19 C43 C45 C46 116.8(14) . . . . ?
N19 C43 C45 C50 -61.4(17) . . . . ?
N20 Mn1 N11A C11A -150(16) . . . . ?
N20 C44 C51 C52 -57.1(14) . . . . ?
N20 C44 C51 C56 121.9(12) . . . . ?
N21 Mn3 N8A C8A 133(11) . . . . ?
N21 C57 C58 N22 -51.9(11) . . . . ?
N21 C57 C58 C65 -176.5(8) . . . . ?
N21 C57 C59 C60 -67.9(19) . . . . ?
N21 C57 C59 C64 107.0(19) . . . . ?
N21 C57 C59A C60A -83.0(17) . . . . ?
N21 C57 C59A C64A 87.1(17) . . . . ?
N22 Mn3 N8A C8A -152(12) . . . . ?
N22 C58 C65 C66 -58.2(14) . . . . ?
N22 C58 C65 C70 119.1(12) . . . . ?
C15 C16 C23 C24 73.1(14) . . . . ?
C15 C16 C23 C28 -101.8(13) . . . . ?
C15 C17 C18 C19 -179.2(12) . . . . ?
C15 C17 C22 C21 179.4(12) . . . . ?
C16 C15 C17 C18 -103.1(14) . . . . ?
C16 C15 C17 C22 76.3(14) . . . . ?
C16 C23 C24 C25 -175.1(11) . . . . ?
C16 C23 C28 C27 174.9(10) . . . . ?
C17 C15 C16 N16 -178.4(10) . . . . ?
C17 C15 C16 C23 55.4(14) . . . . ?
C17 C18 C19 C20 -1(2) . . . . ?
C18 C17 C22 C21 -1(2) . . . . ?
C18 C19 C20 C21 1(2) . . . . ?
C19 C20 C21 C22 -1(2) . . . . ?
C20 C21 C22 C17 1(2) . . . . ?
C22 C17 C18 C19 1(2) . . . . ?
C23 C24 C25 C26 0.8(18) . . . . ?
C24 C23 C28 C27 -0.1(16) . . . . ?
C24 C25 C26 C27 -1.2(17) . . . . ?
C25 C26 C27 C28 1.0(17) . . . . ?
C26 C27 C28 C23 -0.3(17) . . . . ?
C28 C23 C24 C25 -0.2(17) . . . . ?
C29 C30 C37 C38 -104.1(16) . . . . ?
C29 C30 C37 C42 74.1(13) . . . . ?
C29 C30 C37 C38A -123(2) . . . . ?
C29 C30 C37 C42A 60(3) . . . . ?
C29 C31 C32 C33 -176.0(10) . . . . ?
C29 C31 C36 C35 176.7(11) . . . . ?
C30 C29 C31 C32 65.6(13) . . . . ?
C30 C29 C31 C36 -109.2(12) . . . . ?
C30 C37 C38 C39 178.2(12) . . . . ?
C30 C37 C42 C41 -178.3(11) . . . . ?
C30 C37 C38A C39A -176(2) . . . . ?
C30 C37 C42A C41A 179(2) . . . . ?
C31 C29 C30 N18 179.3(9) . . . . ?
C31 C29 C30 C37 53.7(12) . . . . ?
C31 C32 C33 C34 0.7(19) . . . . ?
C32 C31 C36 C35 1.9(18) . . . . ?
C32 C33 C34 C35 -1(2) . . . . ?
C33 C34 C35 C36 2(2) . . . . ?
C34 C35 C36 C31 -2(2) . . . . ?
C36 C31 C32 C33 -1.1(17) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C37 C38A C39A C40A -2(5) . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C37 0.0 . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
C43 C44 C51 C52 67.2(15) . . . . ?
C43 C44 C51 C56 -113.8(13) . . . . ?
C43 C45 C46 C47 -176.1(15) . . . . ?
C43 C45 C50 C49 179.7(14) . . . . ?
C44 C43 C45 C46 -119.0(14) . . . . ?
C44 C43 C45 C50 62.9(18) . . . . ?
C44 C51 C52 C53 -178.6(11) . . . . ?
C44 C51 C56 C55 -179.0(13) . . . . ?
C45 C43 C44 N20 -178.7(10) . . . . ?
C45 C43 C44 C51 53.9(15) . . . . ?
C45 C46 C47 C48 -3(3) . . . . ?
C46 C45 C50 C49 1(2) . . . . ?
C46 C47 C48 C49 0(3) . . . . ?
C47 C48 C49 C50 3(3) . . . . ?
C48 C49 C50 C45 -4(3) . . . . ?
C50 C45 C46 C47 2(2) . . . . ?
C51 C52 C53 C54 -1.7(19) . . . . ?
C52 C51 C56 C55 0(2) . . . . ?
C52 C53 C54 C55 -1(2) . . . . ?
C53 C54 C55 C56 4(2) . . . . ?
C54 C55 C56 C51 -3(2) . . . . ?
C56 C51 C52 C53 2.3(18) . . . . ?
C57 C58 C65 C66 64.5(14) . . . . ?
C57 C58 C65 C70 -118.2(12) . . . . ?
C57 C59 C60 C61 175(2) . . . . ?
C57 C59 C64 C63 -175(2) . . . . ?
C57 C59A C60A C61A 170.0(19) . . . . ?
C57 C59A C64A C63A -170.1(19) . . . . ?
C58 C57 C59 C60 53.5(19) . . . . ?
C58 C57 C59 C64 -131.6(18) . . . . ?
C58 C57 C59A C60A 42.8(19) . . . . ?
C58 C57 C59A C64A -147.1(13) . . . . ?
C58 C65 C66 C67 177.2(12) . . . . ?
C58 C65 C70 C69 -179.0(12) . . . . ?
C59 C57 C58 N22 -173.6(14) . . . . ?
C59 C57 C58 C65 61.8(16) . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C59 C64 C63 0.0 . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C59 0.0 . . . . ?
C64 C59 C60 C61 0.0 . . . . ?
C65 C66 C67 C68 1(2) . . . . ?
C66 C65 C70 C69 -1.6(19) . . . . ?
C66 C67 C68 C69 0(2) . . . . ?
C67 C68 C69 C70 -2(2) . . . . ?
C68 C69 C70 C65 3(2) . . . . ?
C70 C65 C66 C67 0(2) . . . . ?
C38A C37 C42A C41A 3(4) . . . . ?
C38A C39A C40A C41A -2(6) . . . . ?
C39A C40A C41A C42A 6(6) . . . . ?
C40A C41A C42A C37 -6(5) . . . . ?
C42A C37 C38A C39A 1(4) . . . . ?
C59A C57 C58 N22 -179.5(13) . . . . ?
C59A C57 C58 C65 55.9(16) . . . . ?
C59A C60A C61A C62A 0.0 . . . . ?
C60A C59A C64A C63A 0.0 . . . . ?
C60A C61A C62A C63A 0.0 . . . . ?
C61A C62A C63A C64A 0.0 . . . . ?
C62A C63A C64A C59A 0.0 . . . . ?
C64A C59A C60A C61A 0.0 . . . . ?
N3A Mn3 N8A C8A 52(12) 2_646 . . . ?
N4A Mn4 N9A C9A -104(21) 2_656 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.866(14)
2 0.134(14)

# start Validation Reply Form
_vrf_PLAT420_1rr_0m              
;
PROBLEM: D-H Bond Without Acceptor O2 --H2B . Please Check
         D-H Bond Without Acceptor O4 --H4B . Please Check
RESPONSE: A weak h-bond O2-H2B...N14B with D...A distance of
3.539 angstrom and D-H...A angle of 158.208 degree between the water
O2 and cyanide ion C14BN14B coordinated to Mo2. 
A weak h-bond O4-H4B...N10B(1-X,1/2+Y,1-Z) with D...A distance of 3.312 
angstrom and D-H...A angle of 126.395 degree between the water O4 and cyanide
ion C10B(1-X,1/2+Y,1-Z)N10B(1-X,1/2+Y,1-Z) coordinated to Mo2(1-X,1/2+Y,1-Z). 
;
# end Validation Reply Form
