#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:57:02 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286140 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/69/7246942.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7246942
loop_
_publ_author_name
'Dai, Guoyong'
'Li, Qi'
'Zang, Dejin'
'Wei, Yongge'
_publ_section_title
;
 A bifunctional molecular catalyst built up of l-proline grafted
 polyoxometalate for one-pot three-component green synthesis of
 heterocycles
;
_journal_issue                   16
_journal_name_full               'Green Chemistry'
_journal_page_first              6263
_journal_page_last               6269
_journal_paper_doi               10.1039/D3GC00951C
_journal_volume                  25
_journal_year                    2023
_chemical_absolute_configuration rmad
_chemical_formula_moiety
'C18 H32 Mn Mo6 N4 O26, C8 H24 Mo1.5 O8 S4, 7(C2 H6 O S)'
_chemical_formula_sum            'C46 H106 Mn Mo7.5 N4 O44 S14'
_chemical_formula_weight         2642.67
_chemical_name_systematic        L-Pro-Mn-Anderson
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-03-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-09 deposited with the CCDC.	2023-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.5555(4)
_cell_length_b                   30.4959(4)
_cell_length_c                   9.33799(9)
_cell_measurement_reflns_used    21640
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.8570
_cell_measurement_theta_min      4.1780
_cell_volume                     9555.61(19)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00  31.00   1.00    4.82    --  -40.81  57.00  90.00   91
  2  ω   -115.00 -19.00   1.00    4.82    --  -40.81 -38.00 -60.00   96
  3  ω   -111.00 -27.00   1.00    4.82    --  -40.81 -38.00-150.00   84
  4  ω      6.00  60.00   1.00    4.82    --   40.81 -99.00-180.00   54
  5  ω     52.00  95.00   1.00    4.82    --   40.81-125.00 -90.00   43
  6  ω     28.00 109.00   1.00   19.29    --  110.27 -95.00  90.00   81
  7  ω     88.00 177.00   1.00   19.29    --  110.27  30.00-120.00   89
  8  ω     95.00 139.00   1.00   19.29    --  110.27 -77.00-180.00   44
  9  ω     91.00 122.00   1.00   19.29    --  110.27  30.00-150.00   31
 10  ω     49.00 103.00   1.00   19.29    --  110.27-125.00  30.00   54
 11  ω    151.00 177.00   1.00   19.29    --  110.27  30.00-150.00   26
 12  ω    100.00 167.00   1.00   19.29    --  110.27 125.00 150.00   67
 13  ω     55.00 143.00   1.00   19.29    --  110.27 -77.00 120.00   88
 14  ω     35.00  82.00   1.00   19.29    --  110.27 -30.00-150.00   47
 15  ω     41.00 109.00   1.00   19.29    --  110.27-125.00 -60.00   68
 16  ω    127.00 173.00   1.00   19.29    --  110.27  30.00 150.00   46
 17  ω     91.00 117.00   1.00   19.29    --  110.27-125.00  60.00   26
 18  ω     54.00 133.00   1.00   19.29    --  110.27 -30.00  30.00   79
 19  ω    120.00 177.00   1.00   19.29    --  110.27  77.00  90.00   57
 20  ω     56.00  82.00   1.00   19.29    --  110.27 -77.00-180.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0158147000
_diffrn_orient_matrix_UB_12      -0.0472700000
_diffrn_orient_matrix_UB_13      -0.0124889000
_diffrn_orient_matrix_UB_21      0.0413632000
_diffrn_orient_matrix_UB_22      0.0177583000
_diffrn_orient_matrix_UB_23      -0.0418123000
_diffrn_orient_matrix_UB_31      0.0121281000
_diffrn_orient_matrix_UB_32      0.0009674000
_diffrn_orient_matrix_UB_33      0.1591299000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            69366
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.393
_diffrn_reflns_theta_min         3.917
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.431
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             5304
_exptl_crystal_size_length       0.200
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_size_rad          0.030
_platon_squeeze_details
;
;
_refine_diff_density_max         1.582
_refine_diff_density_min         -1.397
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details
;
 Flack x determined using 7044 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1040
_refine_ls_number_reflns         19625
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0482
_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)+(0.0504P)²+30.0886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1195
_reflns_Friedel_coverage         0.798
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.964
_reflns_number_gt                17924
_reflns_number_total             19625
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3gc00951c2.cif
_cod_data_source_block           exp_3927
_cod_depositor_comments
'Adding full bibliography for 7246941--7246942.cif.'
_cod_original_cell_volume        9555.6(2)
_cod_original_formula_sum        'C46 H106 Mn Mo7.50 N4 O44 S14'
_cod_database_code               7246942
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Mn Mo C N O'
_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.
;
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(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
2. Restrained distances
 S7B-O36B \\sim S7A-O36A
 with sigma of 0.02
 S6A-O35A \\sim S6B-O35B
 with sigma of 0.02
3. Rigid bond restraints
 C31, C32, O36B, S7B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C31, C32, O36A, S7A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C29, C30, O35A, S6A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C29, C30, O35B, S6B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(O36B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O35B) \\sim Ueq, Uanis(O35A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(S7A) = Uanis(S7B)
5. Others
 Fixed Sof: H19D(0.5) H19E(0.5) H19F(0.5) H19A(0.5) H19B(0.5) H19C(0.5)
 H20D(0.5) H20E(0.5) H20F(0.5) H20A(0.5) H20B(0.5) H20C(0.5) O27A(0.5)
 O27B(0.5) O30A(0.5) O30B(0.5) S1A(0.5) S1B(0.5) H29D(0.5) H29E(0.5) H29F(0.5)
 H29A(0.5) H29B(0.5) H29C(0.5) H30D(0.5) H30E(0.5) H30F(0.5) H30A(0.5)
 H30B(0.5) H30C(0.5) O35A(0.5) O35B(0.5) S6A(0.5) S6B(0.5) H31A(0.75)
 H31B(0.75) H31C(0.75) H31D(0.25) H31E(0.25) H31F(0.25) H32A(0.75) H32B(0.75)
 H32C(0.75) H32D(0.25) H32E(0.25) H32F(0.25) O36A(0.75) O36B(0.25) S7A(0.75)
 S7B(0.25) H33A(0.5) H33B(0.5) H33C(0.5) H33D(0.5) H33E(0.5) H33F(0.5)
 C34A(0.5) H34A(0.5) H34B(0.5) H34C(0.5) C34B(0.5) H34D(0.5) H34E(0.5)
 H34F(0.5) S8A(0.5) S8B(0.5)
6.a Ternary CH refined with riding coordinates:
 C6(H6), C15(H15)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C16(H16A,H16B), C17(H17A,H17B),
  C18(H18A,H18B), N2(H2C,H2D), N4(H4A,H4B)
6.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3)
6.d Idealised Me refined as rotating group:
 C19(H19D,H19E,H19F), C19(H19A,H19B,H19C), C20(H20D,H20E,H20F), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C),
 C28(H28A,H28B,H28C), C29(H29D,H29E,H29F), C29(H29A,H29B,H29C), C30(H30D,H30E,
 H30F), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C31(H31D,H31E,H31F), C32(H32A,
 H32B,H32C), C32(H32D,H32E,H32F), C33(H33A,H33B,H33C), C33(H33D,H33E,H33F),
 C34A(H34A,H34B,H34C), C34B(H34D,H34E,H34F), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.503
_oxdiff_exptl_absorpt_empirical_full_min 0.662
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3797(3) 0.2093(4) 0.2159(10) 0.031(2) Uani 1 1 d . . . . .
H1A H 0.3715 0.1855 0.1532 0.038 Uiso 1 1 calc R . . . .
H1B H 0.4060 0.2021 0.2525 0.038 Uiso 1 1 calc R . . . .
C2 C 0.3424(3) 0.2627(4) 0.0545(9) 0.026(2) Uani 1 1 d . . . . .
H2A H 0.3458 0.2887 -0.0040 0.031 Uiso 1 1 calc R . . . .
H2B H 0.3350 0.2387 -0.0083 0.031 Uiso 1 1 calc R . . . .
C3 C 0.4000(3) 0.2910(3) 0.2118(9) 0.0221(17) Uani 1 1 d . . . . .
H3A H 0.4262 0.2831 0.2474 0.027 Uiso 1 1 calc R . . . .
H3B H 0.4032 0.3156 0.1470 0.027 Uiso 1 1 calc R . . . .
C4 C 0.3825(3) 0.2516(4) 0.1277(10) 0.026(2) Uani 1 1 d . . . . .
C5 C 0.4468(3) 0.2277(4) 0.0157(10) 0.032(2) Uani 1 1 d . . . . .
C6 C 0.4627(3) 0.2104(4) -0.1279(10) 0.030(2) Uani 1 1 d . . . . .
H6 H 0.4525 0.2274 -0.2090 0.036 Uiso 1 1 calc R . . . .
C7 C 0.4535(4) 0.1602(4) -0.1444(15) 0.045(3) Uani 1 1 d . . . . .
H7A H 0.4374 0.1500 -0.0651 0.054 Uiso 1 1 calc R . . . .
H7B H 0.4394 0.1547 -0.2330 0.054 Uiso 1 1 calc R . . . .
C8 C 0.4940(6) 0.1371(6) -0.145(3) 0.089(6) Uani 1 1 d . . . . .
H8A H 0.4925 0.1094 -0.0944 0.107 Uiso 1 1 calc R . . . .
H8B H 0.5027 0.1315 -0.2426 0.107 Uiso 1 1 calc R . . . .
C9 C 0.5211(4) 0.1666(5) -0.0740(18) 0.058(4) Uani 1 1 d . . . . .
H9A H 0.5484 0.1610 -0.1032 0.069 Uiso 1 1 calc R . . . .
H9B H 0.5193 0.1635 0.0291 0.069 Uiso 1 1 calc R . . . .
C10 C 0.3044(3) 0.2707(3) 0.6596(10) 0.0260(19) Uani 1 1 d . . . . .
H10A H 0.3115 0.2947 0.7230 0.031 Uiso 1 1 calc R . . . .
H10B H 0.3014 0.2445 0.7175 0.031 Uiso 1 1 calc R . . . .
C11 C 0.2470(3) 0.2416(4) 0.4983(9) 0.031(2) Uani 1 1 d . . . . .
H11A H 0.2437 0.2167 0.5619 0.037 Uiso 1 1 calc R . . . .
H11B H 0.2208 0.2494 0.4620 0.037 Uiso 1 1 calc R . . . .
C12 C 0.2664(3) 0.3242(4) 0.5006(10) 0.030(2) Uani 1 1 d . . . . .
H12A H 0.2402 0.3312 0.4631 0.036 Uiso 1 1 calc R . . . .
H12B H 0.2744 0.3477 0.5643 0.036 Uiso 1 1 calc R . . . .
C13 C 0.2639(3) 0.2813(4) 0.5863(9) 0.027(2) Uani 1 1 d . . . . .
C14 C 0.1999(3) 0.3009(5) 0.7112(10) 0.035(2) Uani 1 1 d . . . . .
C15 C 0.1785(3) 0.2933(5) 0.8535(11) 0.039(3) Uani 1 1 d . . . . .
H15 H 0.1959 0.2998 0.9351 0.047 Uiso 1 1 calc R . . . .
C16 C 0.1618(4) 0.2473(5) 0.8621(11) 0.047(3) Uani 1 1 d . . . . .
H16A H 0.1568 0.2389 0.9607 0.056 Uiso 1 1 calc R . . . .
H16B H 0.1799 0.2263 0.8191 0.056 Uiso 1 1 calc R . . . .
C17 C 0.1231(4) 0.2505(5) 0.7775(15) 0.052(3) Uani 1 1 d . . . . .
H17A H 0.1281 0.2508 0.6752 0.063 Uiso 1 1 calc R . . . .
H17B H 0.1053 0.2265 0.8003 0.063 Uiso 1 1 calc R . . . .
C18 C 0.1066(4) 0.2929(8) 0.827(2) 0.088(7) Uani 1 1 d . . . . .
H18A H 0.0909 0.2891 0.9128 0.106 Uiso 1 1 calc R . . . .
H18B H 0.0899 0.3059 0.7531 0.106 Uiso 1 1 calc R . . . .
Mn1 Mn 0.32343(4) 0.26709(5) 0.35744(15) 0.0183(3) Uani 1 1 d . . . . .
Mo1 Mo 0.37292(2) 0.19868(3) 0.56909(8) 0.02385(15) Uani 1 1 d . . . . .
Mo2 Mo 0.29966(3) 0.15995(3) 0.36010(9) 0.03149(18) Uani 1 1 d . . . . .
Mo3 Mo 0.24950(2) 0.22854(3) 0.14923(8) 0.02845(18) Uani 1 1 d . . . . .
Mo4 Mo 0.27281(2) 0.33554(3) 0.14972(8) 0.02756(17) Uani 1 1 d . . . . .
Mo5 Mo 0.34782(2) 0.37400(3) 0.35081(8) 0.02473(16) Uani 1 1 d . . . . .
Mo6 Mo 0.39800(2) 0.30531(2) 0.56423(7) 0.02033(14) Uani 1 1 d . . . . .
N1 N 0.4089(2) 0.2424(3) 0.0067(8) 0.0249(17) Uani 1 1 d . . . . .
H1 H 0.3995 0.2467 -0.0778 0.030 Uiso 1 1 calc R . . . .
N2 N 0.5080(3) 0.2116(4) -0.1205(10) 0.041(2) Uani 1 1 d . . . . .
H2C H 0.5182 0.2181 -0.2059 0.050 Uiso 1 1 calc R . . . .
H2D H 0.5161 0.2317 -0.0578 0.050 Uiso 1 1 calc R . . . .
N3 N 0.2369(2) 0.2863(4) 0.7098(8) 0.033(2) Uani 1 1 d . . . . .
H3 H 0.2466 0.2788 0.7915 0.040 Uiso 1 1 calc R . . . .
N4 N 0.1420(3) 0.3211(5) 0.8553(12) 0.056(3) Uani 1 1 d . . . . .
H4A H 0.1439 0.3419 0.7888 0.068 Uiso 1 1 calc R . . . .
H4B H 0.1395 0.3341 0.9403 0.068 Uiso 1 1 calc R . . . .
O1 O 0.35231(19) 0.2118(2) 0.3341(6) 0.0214(13) Uani 1 1 d . . . . .
O2 O 0.31062(18) 0.2702(3) 0.1566(7) 0.0259(14) Uani 1 1 d . . . . .
O3 O 0.37556(18) 0.3044(2) 0.3300(6) 0.0206(12) Uani 1 1 d . . . . .
O4 O 0.33605(16) 0.2641(2) 0.5585(6) 0.0187(12) Uani 1 1 d . . . . .
O5 O 0.27167(19) 0.2288(3) 0.3807(6) 0.0262(14) Uani 1 1 d . . . . .
O6 O 0.29435(18) 0.3216(2) 0.3834(6) 0.0237(14) Uani 1 1 d . . . . .
O7 O 0.3208(2) 0.1748(3) 0.5454(7) 0.0318(16) Uani 1 1 d . . . . .
O8 O 0.2869(2) 0.1817(3) 0.1726(8) 0.0338(17) Uani 1 1 d . . . . .
O9 O 0.2375(2) 0.2880(3) 0.1970(7) 0.0290(16) Uani 1 1 d . . . . .
O10 O 0.32587(19) 0.3590(2) 0.1677(6) 0.0267(14) Uani 1 1 d . . . . .
O11 O 0.3614(2) 0.3526(2) 0.5402(6) 0.0261(14) Uani 1 1 d . . . . .
O12 O 0.40911(18) 0.2454(2) 0.5192(6) 0.0226(13) Uani 1 1 d . . . . .
O13 O 0.4027(2) 0.1554(3) 0.5261(8) 0.0359(17) Uani 1 1 d . . . . .
O14 O 0.3313(3) 0.1186(3) 0.3101(9) 0.047(2) Uani 1 1 d . . . . .
O15 O 0.2509(2) 0.2321(3) -0.0330(7) 0.0382(19) Uani 1 1 d . . . . .
O16 O 0.2692(2) 0.3357(3) -0.0318(8) 0.0365(18) Uani 1 1 d . . . . .
O17 O 0.3898(2) 0.3991(3) 0.2927(8) 0.0309(15) Uani 1 1 d . . . . .
O18 O 0.4428(2) 0.3282(3) 0.5222(7) 0.0279(15) Uani 1 1 d . . . . .
O19 O 0.3735(2) 0.2024(3) 0.7523(7) 0.0320(16) Uani 1 1 d . . . . .
O20 O 0.2565(3) 0.1354(3) 0.4120(9) 0.046(2) Uani 1 1 d . . . . .
O21 O 0.2054(2) 0.2043(3) 0.1903(8) 0.0396(19) Uani 1 1 d . . . . .
O22 O 0.2443(2) 0.3787(3) 0.2062(9) 0.0420(19) Uani 1 1 d . . . . .
O23 O 0.3167(2) 0.4152(3) 0.4023(8) 0.0364(17) Uani 1 1 d . . . . .
O24 O 0.3966(2) 0.3031(3) 0.7464(7) 0.0300(15) Uani 1 1 d . . . . .
O25 O 0.4668(2) 0.2252(4) 0.1239(7) 0.044(2) Uani 1 1 d . . . . .
O26 O 0.1824(3) 0.3175(4) 0.6100(9) 0.060(3) Uani 1 1 d . . . . .
C19 C 0.5194(3) 0.3922(4) -0.4714(13) 0.036(2) Uani 1 1 d . . . . .
H19D H 0.5262 0.4066 -0.5595 0.054 Uiso 0.5 1 calc GR . . A 2
H19E H 0.5077 0.3641 -0.4920 0.054 Uiso 0.5 1 calc GR . . A 2
H19F H 0.5430 0.3881 -0.4150 0.054 Uiso 0.5 1 calc GR . . A 2
H19A H 0.5440 0.3860 -0.4230 0.054 Uiso 0.5 1 calc GR . . B 1
H19B H 0.5233 0.3899 -0.5730 0.054 Uiso 0.5 1 calc GR . . B 1
H19C H 0.4995 0.3715 -0.4417 0.054 Uiso 0.5 1 calc GR . . B 1
C20 C 0.4540(4) 0.4395(5) -0.5105(16) 0.050(3) Uani 1 1 d . . . . .
H20D H 0.4337 0.4591 -0.4768 0.075 Uiso 0.5 1 calc GR . . C 2
H20E H 0.4419 0.4136 -0.5494 0.075 Uiso 0.5 1 calc GR . . C 2
H20F H 0.4694 0.4538 -0.5834 0.075 Uiso 0.5 1 calc GR . . C 2
H20A H 0.4565 0.4313 -0.6093 0.075 Uiso 0.5 1 calc GR . . D 1
H20B H 0.4407 0.4673 -0.5039 0.075 Uiso 0.5 1 calc GR . . D 1
H20C H 0.4389 0.4177 -0.4602 0.075 Uiso 0.5 1 calc GR . . D 1
C21 C 0.4052(4) 0.4015(4) -0.0769(15) 0.049(3) Uani 1 1 d . . . . .
H21A H 0.4307 0.4156 -0.0711 0.073 Uiso 1 1 calc GR . . . .
H21B H 0.4087 0.3716 -0.1070 0.073 Uiso 1 1 calc GR . . . .
H21C H 0.3926 0.4020 0.0154 0.073 Uiso 1 1 calc GR . . . .
C22 C 0.3296(4) 0.4000(5) -0.1769(15) 0.055(4) Uani 1 1 d . . . . .
H22A H 0.3257 0.3948 -0.0765 0.083 Uiso 1 1 calc GR . . . .
H22B H 0.3310 0.3725 -0.2266 0.083 Uiso 1 1 calc GR . . . .
H22C H 0.3077 0.4169 -0.2136 0.083 Uiso 1 1 calc GR . . . .
C23 C 0.4280(4) 0.5392(5) 0.2712(13) 0.047(3) Uani 1 1 d . . . . .
H23A H 0.4543 0.5465 0.2379 0.070 Uiso 1 1 calc GR . . . .
H23B H 0.4300 0.5223 0.3577 0.070 Uiso 1 1 calc GR . . . .
H23C H 0.4134 0.5656 0.2897 0.070 Uiso 1 1 calc GR . . . .
C24 C 0.3579(4) 0.4987(5) 0.2282(16) 0.053(3) Uani 1 1 d . . . . .
H24A H 0.3463 0.5263 0.2548 0.079 Uiso 1 1 calc GR . . . .
H24B H 0.3628 0.4816 0.3128 0.079 Uiso 1 1 calc GR . . . .
H24C H 0.3399 0.4831 0.1665 0.079 Uiso 1 1 calc GR . . . .
C25 C 0.3313(4) 0.6209(5) 0.0100(17) 0.055(3) Uani 1 1 d . . . . .
H25A H 0.3576 0.6190 0.0496 0.083 Uiso 1 1 calc GR . . . .
H25B H 0.3129 0.6299 0.0832 0.083 Uiso 1 1 calc GR . . . .
H25C H 0.3311 0.6419 -0.0666 0.083 Uiso 1 1 calc GR . . . .
C26 C 0.2705(4) 0.5817(6) -0.1403(15) 0.061(4) Uani 1 1 d . . . . .
H26A H 0.2747 0.6049 -0.2079 0.092 Uiso 1 1 calc GR . . . .
H26B H 0.2519 0.5911 -0.0684 0.092 Uiso 1 1 calc GR . . . .
H26C H 0.2600 0.5565 -0.1890 0.092 Uiso 1 1 calc GR . . . .
Mo7 Mo 0.5000 0.5000 -0.11991(10) 0.0211(2) Uani 1 2 d S T P . .
Mo8 Mo 0.39966(3) 0.53333(3) -0.20897(9) 0.02967(17) Uani 1 1 d . . . . .
O5AA O 0.4431(2) 0.4991(3) -0.1658(8) 0.0333(15) Uani 1 1 d . . . . .
O27A O 0.5019(6) 0.5502(7) -0.0434(19) 0.034(4) Uani 0.5 1 d . . . E 1
O27B O 0.4975(5) 0.5360(7) 0.0181(19) 0.034(4) Uani 0.5 1 d . . . E 2
O28 O 0.4197(3) 0.5845(3) -0.2189(11) 0.055(3) Uani 1 1 d . . . . .
O29 O 0.3909(3) 0.5201(3) -0.3811(9) 0.046(2) Uani 1 1 d . . . . .
O30A O 0.4968(5) 0.4419(5) -0.2693(14) 0.028(3) Uani 0.5 1 d . . . E 1
O30B O 0.5065(4) 0.4680(4) -0.3398(13) 0.024(3) Uani 0.5 1 d . . . E 2
O31 O 0.36541(19) 0.4742(3) -0.1325(8) 0.0319(16) Uani 1 1 d . . . . .
O32 O 0.3935(2) 0.5428(2) 0.0250(7) 0.0304(15) Uani 1 1 d . . . . .
O33 O 0.3422(3) 0.5594(4) -0.1925(8) 0.050(2) Uani 1 1 d . . . . .
S1A S 0.50414(16) 0.44397(18) -0.4295(6) 0.0327(11) Uani 0.5 1 d . . . E 1
S1B S 0.48408(13) 0.42547(15) -0.3726(5) 0.0231(9) Uani 0.5 1 d . . . E 2
S2 S 0.37475(9) 0.42946(10) -0.2028(3) 0.0369(6) Uani 1 1 d . . . . .
S3 S 0.40295(8) 0.50785(8) 0.1381(3) 0.0309(5) Uani 1 1 d . . . . .
S4 S 0.31658(9) 0.56781(11) -0.0580(3) 0.0398(6) Uani 1 1 d . . . . .
C27 C 0.3731(5) 0.6699(5) -0.3939(16) 0.067(5) Uani 1 1 d . . . . .
H27A H 0.3845 0.6443 -0.3505 0.100 Uiso 1 1 calc GR . . . .
H27B H 0.3503 0.6792 -0.3394 0.100 Uiso 1 1 calc GR . . . .
H27C H 0.3925 0.6930 -0.3957 0.100 Uiso 1 1 calc GR . . . .
C28 C 0.3303(4) 0.6083(6) -0.5359(16) 0.056(4) Uani 1 1 d . . . . .
H28A H 0.3213 0.5957 -0.6244 0.085 Uiso 1 1 calc GR . . . .
H28B H 0.3077 0.6153 -0.4770 0.085 Uiso 1 1 calc GR . . . .
H28C H 0.3471 0.5877 -0.4868 0.085 Uiso 1 1 calc GR . . . .
O34 O 0.3952(3) 0.6442(4) -0.6495(11) 0.064(3) Uani 1 1 d . . . . .
S5 S 0.35801(12) 0.65734(14) -0.5726(4) 0.0601(10) Uani 1 1 d . . . . .
C29 C 0.2846(8) 0.5073(9) -0.483(3) 0.110(8) Uani 1 1 d . U . . .
H29D H 0.2867 0.5333 -0.4254 0.165 Uiso 0.5 1 calc GR . . F 2
H29E H 0.2700 0.5137 -0.5686 0.165 Uiso 0.5 1 calc GR . . F 2
H29F H 0.3108 0.4971 -0.5074 0.165 Uiso 0.5 1 calc GR . . F 2
H29A H 0.3045 0.4889 -0.4398 0.165 Uiso 0.5 1 calc GR . . G 1
H29B H 0.2910 0.5375 -0.4653 0.165 Uiso 0.5 1 calc GR . . G 1
H29C H 0.2839 0.5020 -0.5841 0.165 Uiso 0.5 1 calc GR . . G 1
C30 C 0.2218(7) 0.4454(10) -0.509(2) 0.107(8) Uani 1 1 d . U . . .
H30D H 0.1984 0.4635 -0.5029 0.160 Uiso 0.5 1 calc GR . . H 2
H30E H 0.2146 0.4155 -0.4899 0.160 Uiso 0.5 1 calc GR . . H 2
H30F H 0.2331 0.4476 -0.6028 0.160 Uiso 0.5 1 calc GR . . H 2
H30A H 0.2049 0.4537 -0.5870 0.160 Uiso 0.5 1 calc GR . . I 1
H30B H 0.2080 0.4248 -0.4486 0.160 Uiso 0.5 1 calc GR . . I 1
H30C H 0.2456 0.4320 -0.5452 0.160 Uiso 0.5 1 calc GR . . I 1
O35A O 0.2509(11) 0.4732(13) -0.262(3) 0.096(8) Uani 0.5 1 d D U . J 1
O35B O 0.2299(12) 0.4890(16) -0.270(4) 0.129(13) Uani 0.5 1 d D U . K 2
S6A S 0.2349(4) 0.4944(5) -0.4035(11) 0.094(3) Uani 0.5 1 d D U . J 1
S6B S 0.2577(3) 0.4633(4) -0.3782(10) 0.075(2) Uani 0.5 1 d D U . K 2
C31 C 0.2472(5) 0.4787(6) 0.0809(18) 0.071(4) Uani 1 1 d . U . . .
H31A H 0.2495 0.4593 0.1615 0.106 Uiso 0.75 1 calc GR . . L 1
H31B H 0.2566 0.5073 0.1071 0.106 Uiso 0.75 1 calc GR . . L 1
H31C H 0.2629 0.4676 0.0030 0.106 Uiso 0.75 1 calc GR . . L 1
H31D H 0.2640 0.4562 0.1197 0.106 Uiso 0.25 1 calc GR . . M 2
H31E H 0.2522 0.5059 0.1297 0.106 Uiso 0.25 1 calc GR . . M 2
H31F H 0.2527 0.4822 -0.0193 0.106 Uiso 0.25 1 calc GR . . M 2
C32 C 0.1917(6) 0.4269(7) -0.040(2) 0.089(6) Uani 1 1 d . U . . .
H32A H 0.2113 0.4218 -0.1131 0.134 Uiso 0.75 1 calc GR . . N 1
H32B H 0.1655 0.4234 -0.0800 0.134 Uiso 0.75 1 calc GR . . N 1
H32C H 0.1954 0.4063 0.0364 0.134 Uiso 0.75 1 calc GR . . N 1
H32D H 0.1955 0.4423 -0.1287 0.134 Uiso 0.25 1 calc GR . . O 2
H32E H 0.1655 0.4143 -0.0384 0.134 Uiso 0.25 1 calc GR . . O 2
H32F H 0.2112 0.4041 -0.0319 0.134 Uiso 0.25 1 calc GR . . O 2
O36A O 0.1717(7) 0.4842(9) 0.173(3) 0.141(10) Uani 0.75 1 d D U . P 1
O36B O 0.177(2) 0.506(2) 0.028(8) 0.123(16) Uani 0.25 1 d D U . Q 2
S7A S 0.1971(2) 0.4822(3) 0.0282(10) 0.091(2) Uani 0.75 1 d D U . P 1
S7B S 0.1969(8) 0.4638(8) 0.104(3) 0.091(2) Uani 0.25 1 d D U . Q 2
C33 C 0.1394(4) 0.2892(6) 1.3063(15) 0.058(4) Uani 1 1 d . . . . .
H33A H 0.1194 0.2667 1.3075 0.087 Uiso 0.5 1 calc GR . . R 1
H33B H 0.1529 0.2898 1.3970 0.087 Uiso 0.5 1 calc GR . . R 1
H33C H 0.1583 0.2831 1.2317 0.087 Uiso 0.5 1 calc GR . . R 1
H33D H 0.1176 0.2781 1.2503 0.087 Uiso 0.5 1 calc GR . . S 2
H33E H 0.1330 0.2869 1.4062 0.087 Uiso 0.5 1 calc GR . . S 2
H33F H 0.1630 0.2723 1.2864 0.087 Uiso 0.5 1 calc GR . . S 2
C34A C 0.1529(8) 0.3788(12) 1.348(3) 0.059(8) Uani 0.5 1 d . . . T 1
H34A H 0.1789 0.3671 1.3277 0.089 Uiso 0.5 1 calc GR . . T 1
H34B H 0.1493 0.3808 1.4495 0.089 Uiso 0.5 1 calc GR . . T 1
H34C H 0.1506 0.4074 1.3060 0.089 Uiso 0.5 1 calc GR . . T 1
C34B C 0.1141(15) 0.3652(18) 1.391(4) 0.12(2) Uani 0.5 1 d . . . U 2
H34D H 0.1150 0.3966 1.3844 0.179 Uiso 0.5 1 calc GR . . U 2
H34E H 0.1217 0.3563 1.4856 0.179 Uiso 0.5 1 calc GR . . U 2
H34F H 0.0875 0.3552 1.3712 0.179 Uiso 0.5 1 calc GR . . U 2
O37 O 0.1206(4) 0.3498(4) 1.1144(10) 0.070(3) Uani 1 1 d . . . . .
S8A S 0.11560(15) 0.3432(2) 1.2728(6) 0.0383(13) Uani 0.5 1 d . . . T 1
S8B S 0.1476(2) 0.3421(3) 1.2641(8) 0.0548(17) Uani 0.5 1 d . . . U 2
C35 C 0.3082(6) 0.1243(8) 0.8814(18) 0.092(8) Uani 1 1 d . . . . .
H35A H 0.2961 0.1448 0.9462 0.138 Uiso 1 1 calc GR . . . .
H35B H 0.3321 0.1369 0.8425 0.138 Uiso 1 1 calc GR . . . .
H35C H 0.3146 0.0978 0.9318 0.138 Uiso 1 1 calc GR . . . .
C36 C 0.3078(6) 0.0768(6) 0.649(2) 0.078(5) Uani 1 1 d . . . . .
H36A H 0.3344 0.0882 0.6552 0.116 Uiso 1 1 calc GR . . . .
H36B H 0.3002 0.0747 0.5497 0.116 Uiso 1 1 calc GR . . . .
H36C H 0.3069 0.0482 0.6914 0.116 Uiso 1 1 calc GR . . . .
O38 O 0.2420(3) 0.0839(4) 0.8029(11) 0.064(3) Uani 1 1 d . . . . .
S9 S 0.27440(12) 0.11233(13) 0.7399(4) 0.0548(8) Uani 1 1 d . . . . .
C37 C 0.5035(6) 0.3322(6) -0.1451(18) 0.074(5) Uani 1 1 d . . . . .
H37A H 0.5038 0.3175 -0.2360 0.112 Uiso 1 1 calc GR . . . .
H37B H 0.5001 0.3631 -0.1597 0.112 Uiso 1 1 calc GR . . . .
H37C H 0.4819 0.3211 -0.0882 0.112 Uiso 1 1 calc GR . . . .
C38 C 0.5394(9) 0.3591(7) 0.088(2) 0.124(11) Uani 1 1 d . . . . .
H38A H 0.5148 0.3510 0.1335 0.187 Uiso 1 1 calc GR . . . .
H38B H 0.5373 0.3885 0.0513 0.187 Uiso 1 1 calc GR . . . .
H38C H 0.5607 0.3578 0.1565 0.187 Uiso 1 1 calc GR . . . .
O39 O 0.5468(3) 0.2782(4) 0.0127(11) 0.061(3) Uani 1 1 d . . . . .
S10 S 0.54943(13) 0.32247(14) -0.0546(5) 0.0617(10) Uani 1 1 d . . . . .
C39 C 0.5232(4) 0.2754(5) -0.6202(12) 0.043(3) Uani 1 1 d . . . . .
H39A H 0.4979 0.2852 -0.5842 0.064 Uiso 1 1 calc GR . . . .
H39B H 0.5208 0.2689 -0.7205 0.064 Uiso 1 1 calc GR . . . .
H39C H 0.5427 0.2980 -0.6066 0.064 Uiso 1 1 calc GR . . . .
C40 C 0.4942(4) 0.1947(5) -0.5530(13) 0.050(3) Uani 1 1 d . . . . .
H40A H 0.4977 0.1666 -0.5079 0.075 Uiso 1 1 calc GR . . . .
H40B H 0.4898 0.1906 -0.6537 0.075 Uiso 1 1 calc GR . . . .
H40C H 0.4716 0.2093 -0.5115 0.075 Uiso 1 1 calc GR . . . .
O40 O 0.5385(3) 0.2391(4) -0.3699(10) 0.059(3) Uani 1 1 d . . . . .
S11 S 0.53807(8) 0.22736(13) -0.5265(3) 0.0425(7) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
H1A C1 H1B 107.7 . . ?
C4 C1 H1A 108.8 . . ?
C4 C1 H1B 108.8 . . ?
O1 C1 H1A 108.8 . . ?
O1 C1 H1B 108.8 . . ?
O1 C1 C4 113.9(8) . . ?
H2A C2 H2B 107.8 . . ?
C4 C2 H2A 109.1 . . ?
C4 C2 H2B 109.1 . . ?
O2 C2 H2A 109.1 . . ?
O2 C2 H2B 109.1 . . ?
O2 C2 C4 112.6(7) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
O3 C3 H3A 108.9 . . ?
O3 C3 H3B 108.9 . . ?
O3 C3 C4 113.3(7) . . ?
C1 C4 C2 111.6(8) . . ?
C1 C4 C3 113.8(7) . . ?
C2 C4 C3 112.6(9) . . ?
N1 C4 C1 106.8(8) . . ?
N1 C4 C2 103.2(7) . . ?
N1 C4 C3 108.1(7) . . ?
N1 C5 C6 112.7(8) . . ?
O25 C5 C6 120.8(10) . . ?
O25 C5 N1 126.3(10) . . ?
C5 C6 H6 111.8 . . ?
C5 C6 C7 110.6(9) . . ?
C7 C6 H6 111.8 . . ?
N2 C6 C5 107.4(8) . . ?
N2 C6 H6 111.8 . . ?
N2 C6 C7 102.9(9) . . ?
C6 C7 H7A 110.5 . . ?
C6 C7 H7B 110.5 . . ?
H7A C7 H7B 108.7 . . ?
C8 C7 C6 106.1(11) . . ?
C8 C7 H7A 110.5 . . ?
C8 C7 H7B 110.5 . . ?
C7 C8 H8A 110.6 . . ?
C7 C8 H8B 110.6 . . ?
H8A C8 H8B 108.7 . . ?
C9 C8 C7 105.6(14) . . ?
C9 C8 H8A 110.6 . . ?
C9 C8 H8B 110.6 . . ?
C8 C9 H9A 110.8 . . ?
C8 C9 H9B 110.8 . . ?
C8 C9 N2 104.6(12) . . ?
H9A C9 H9B 108.9 . . ?
N2 C9 H9A 110.8 . . ?
N2 C9 H9B 110.8 . . ?
H10A C10 H10B 107.8 . . ?
C13 C10 H10A 109.0 . . ?
C13 C10 H10B 109.0 . . ?
O4 C10 H10A 109.0 . . ?
O4 C10 H10B 109.0 . . ?
O4 C10 C13 112.7(7) . . ?
H11A C11 H11B 107.7 . . ?
C13 C11 H11A 108.8 . . ?
C13 C11 H11B 108.8 . . ?
O5 C11 H11A 108.8 . . ?
O5 C11 H11B 108.8 . . ?
O5 C11 C13 113.8(7) . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
O6 C12 H12A 109.1 . . ?
O6 C12 H12B 109.1 . . ?
O6 C12 C13 112.5(9) . . ?
C10 C13 C11 112.8(9) . . ?
C12 C13 C10 111.0(8) . . ?
C12 C13 C11 113.8(8) . . ?
N3 C13 C10 102.3(7) . . ?
N3 C13 C11 105.6(7) . . ?
N3 C13 C12 110.5(9) . . ?
N3 C14 C15 113.6(10) . . ?
O26 C14 C15 120.6(10) . . ?
O26 C14 N3 125.7(9) . . ?
C14 C15 H15 111.5 . . ?
C16 C15 C14 111.2(10) . . ?
C16 C15 H15 111.5 . . ?
N4 C15 C14 108.0(10) . . ?
N4 C15 H15 111.5 . . ?
N4 C15 C16 102.9(9) . . ?
C15 C16 H16A 111.1 . . ?
C15 C16 H16B 111.1 . . ?
C15 C16 C17 103.2(11) . . ?
H16A C16 H16B 109.1 . . ?
C17 C16 H16A 111.1 . . ?
C17 C16 H16B 111.1 . . ?
C16 C17 H17A 111.3 . . ?
C16 C17 H17B 111.3 . . ?
H17A C17 H17B 109.2 . . ?
C18 C17 C16 102.4(12) . . ?
C18 C17 H17A 111.3 . . ?
C18 C17 H17B 111.3 . . ?
C17 C18 H18A 110.7 . . ?
C17 C18 H18B 110.7 . . ?
C17 C18 N4 105.2(11) . . ?
H18A C18 H18B 108.8 . . ?
N4 C18 H18A 110.7 . . ?
N4 C18 H18B 110.7 . . ?
O1 Mn1 O3 92.3(3) . . ?
O1 Mn1 O5 86.7(3) . . ?
O2 Mn1 O1 92.6(3) . . ?
O2 Mn1 O3 92.3(2) . . ?
O2 Mn1 O4 179.8(4) . . ?
O2 Mn1 O5 86.8(2) . . ?
O2 Mn1 O6 88.1(3) . . ?
O3 Mn1 O5 178.6(3) . . ?
O4 Mn1 O1 87.6(3) . . ?
O4 Mn1 O3 87.8(2) . . ?
O4 Mn1 O5 93.1(2) . . ?
O4 Mn1 O6 91.7(3) . . ?
O6 Mn1 O1 179.0(3) . . ?
O6 Mn1 O3 88.3(3) . . ?
O6 Mn1 O5 92.7(3) . . ?
O1 Mo1 O4 70.0(2) . . ?
O7 Mo1 O1 71.6(2) . . ?
O7 Mo1 O4 80.6(3) . . ?
O7 Mo1 O12 146.2(3) . . ?
O12 Mo1 O1 80.4(2) . . ?
O12 Mo1 O4 72.2(3) . . ?
O13 Mo1 O1 94.9(3) . . ?
O13 Mo1 O4 163.1(3) . . ?
O13 Mo1 O7 102.4(4) . . ?
O13 Mo1 O12 98.4(3) . . ?
O13 Mo1 O19 106.2(4) . . ?
O19 Mo1 O1 158.4(3) . . ?
O19 Mo1 O4 89.6(3) . . ?
O19 Mo1 O7 98.7(3) . . ?
O19 Mo1 O12 100.7(3) . . ?
O5 Mo2 O1 72.9(2) . . ?
O7 Mo2 O1 70.2(2) . . ?
O7 Mo2 O5 82.0(3) . . ?
O8 Mo2 O1 80.9(3) . . ?
O8 Mo2 O5 70.8(3) . . ?
O8 Mo2 O7 145.1(3) . . ?
O14 Mo2 O1 90.0(3) . . ?
O14 Mo2 O5 160.7(3) . . ?
O14 Mo2 O7 100.9(4) . . ?
O14 Mo2 O8 98.3(4) . . ?
O20 Mo2 O1 162.2(4) . . ?
O20 Mo2 O5 91.8(4) . . ?
O20 Mo2 O7 99.3(3) . . ?
O20 Mo2 O8 102.9(4) . . ?
O20 Mo2 O14 106.4(5) . . ?
O5 Mo3 O2 72.2(2) . . ?
O8 Mo3 O2 80.3(3) . . ?
O8 Mo3 O5 71.4(3) . . ?
O9 Mo3 O2 71.0(3) . . ?
O9 Mo3 O5 81.0(3) . . ?
O9 Mo3 O8 145.1(3) . . ?
O15 Mo3 O2 88.4(3) . . ?
O15 Mo3 O5 159.1(3) . . ?
O15 Mo3 O8 98.3(4) . . ?
O15 Mo3 O9 100.2(4) . . ?
O21 Mo3 O2 164.4(3) . . ?
O21 Mo3 O5 94.1(3) . . ?
O21 Mo3 O8 102.8(4) . . ?
O21 Mo3 O9 100.2(4) . . ?
O21 Mo3 O15 106.1(4) . . ?
O6 Mo4 O2 69.8(2) . . ?
O9 Mo4 O2 71.9(3) . . ?
O9 Mo4 O6 80.7(3) . . ?
O9 Mo4 O10 146.0(3) . . ?
O10 Mo4 O2 79.3(3) . . ?
O10 Mo4 O6 72.6(2) . . ?
O16 Mo4 O2 93.9(3) . . ?
O16 Mo4 O6 162.5(3) . . ?
O16 Mo4 O9 100.8(3) . . ?
O16 Mo4 O10 98.7(3) . . ?
O16 Mo4 O22 105.4(4) . . ?
O22 Mo4 O2 160.2(3) . . ?
O22 Mo4 O6 91.5(3) . . ?
O22 Mo4 O9 99.5(4) . . ?
O22 Mo4 O10 101.8(4) . . ?
O3 Mo5 O6 72.8(2) . . ?
O10 Mo5 O3 82.0(3) . . ?
O10 Mo5 O6 70.7(2) . . ?
O10 Mo5 O11 145.4(3) . . ?
O11 Mo5 O3 71.0(3) . . ?
O11 Mo5 O6 80.6(2) . . ?
O17 Mo5 O3 93.0(3) . . ?
O17 Mo5 O6 162.8(3) . . ?
O17 Mo5 O10 98.2(3) . . ?
O17 Mo5 O11 104.4(3) . . ?
O17 Mo5 O23 105.5(4) . . ?
O23 Mo5 O3 160.4(3) . . ?
O23 Mo5 O6 89.8(3) . . ?
O23 Mo5 O10 101.1(3) . . ?
O23 Mo5 O11 97.8(3) . . ?
O3 Mo6 O4 72.2(2) . . ?
O11 Mo6 O3 71.9(2) . . ?
O11 Mo6 O4 80.7(3) . . ?
O11 Mo6 O12 145.3(3) . . ?
O12 Mo6 O3 81.0(2) . . ?
O12 Mo6 O4 70.6(2) . . ?
O18 Mo6 O3 94.3(3) . . ?
O18 Mo6 O4 164.2(3) . . ?
O18 Mo6 O11 103.3(3) . . ?
O18 Mo6 O12 99.8(3) . . ?
O24 Mo6 O3 159.2(3) . . ?
O24 Mo6 O4 88.7(3) . . ?
O24 Mo6 O11 97.5(3) . . ?
O24 Mo6 O12 100.8(3) . . ?
O24 Mo6 O18 105.7(3) . . ?
C4 N1 H1 117.1 . . ?
C5 N1 C4 125.9(8) . . ?
C5 N1 H1 117.1 . . ?
C6 N2 H2C 110.4 . . ?
C6 N2 H2D 110.4 . . ?
C9 N2 C6 106.5(10) . . ?
C9 N2 H2C 110.4 . . ?
C9 N2 H2D 110.4 . . ?
H2C N2 H2D 108.6 . . ?
C13 N3 H3 115.8 . . ?
C14 N3 C13 128.4(9) . . ?
C14 N3 H3 115.8 . . ?
C15 N4 C18 108.9(13) . . ?
C15 N4 H4A 109.9 . . ?
C15 N4 H4B 109.9 . . ?
C18 N4 H4A 109.9 . . ?
C18 N4 H4B 109.9 . . ?
H4A N4 H4B 108.3 . . ?
C1 O1 Mn1 116.7(6) . . ?
C1 O1 Mo1 121.5(6) . . ?
C1 O1 Mo2 121.0(6) . . ?
Mn1 O1 Mo1 101.0(3) . . ?
Mn1 O1 Mo2 101.1(3) . . ?
Mo1 O1 Mo2 90.6(2) . . ?
C2 O2 Mn1 118.0(5) . . ?
C2 O2 Mo3 121.6(6) . . ?
C2 O2 Mo4 120.7(6) . . ?
Mn1 O2 Mo3 101.0(3) . . ?
Mn1 O2 Mo4 100.8(3) . . ?
Mo4 O2 Mo3 89.2(2) . . ?
C3 O3 Mn1 114.5(5) . . ?
C3 O3 Mo5 123.6(5) . . ?
C3 O3 Mo6 123.0(5) . . ?
Mn1 O3 Mo5 98.7(3) . . ?
Mn1 O3 Mo6 99.3(2) . . ?
Mo6 O3 Mo5 92.3(2) . . ?
C10 O4 Mn1 118.1(5) . . ?
C10 O4 Mo1 118.8(6) . . ?
C10 O4 Mo6 123.1(5) . . ?
Mn1 O4 Mo1 101.4(3) . . ?
Mn1 O4 Mo6 100.7(2) . . ?
Mo1 O4 Mo6 89.30(19) . . ?
C11 O5 Mn1 114.0(6) . . ?
C11 O5 Mo2 123.2(6) . . ?
C11 O5 Mo3 122.6(6) . . ?
Mn1 O5 Mo2 99.2(3) . . ?
Mn1 O5 Mo3 100.0(2) . . ?
Mo3 O5 Mo2 92.9(2) . . ?
C12 O6 Mn1 118.0(6) . . ?
C12 O6 Mo4 119.8(5) . . ?
C12 O6 Mo5 122.7(6) . . ?
Mn1 O6 Mo4 101.2(3) . . ?
Mn1 O6 Mo5 100.2(3) . . ?
Mo4 O6 Mo5 89.5(2) . . ?
Mo1 O7 Mo2 122.2(4) . . ?
Mo3 O8 Mo2 120.5(4) . . ?
Mo3 O9 Mo4 122.1(4) . . ?
Mo5 O10 Mo4 121.5(3) . . ?
Mo6 O11 Mo5 120.9(3) . . ?
Mo6 O12 Mo1 122.0(3) . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S1A C19 H19A 109.5 . . ?
S1A C19 H19B 109.5 . . ?
S1A C19 H19C 109.5 . . ?
S1B C19 H19D 109.5 . . ?
S1B C19 H19E 109.5 . . ?
S1B C19 H19F 109.5 . . ?
H20D C20 H20E 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
S1A C20 H20A 109.5 . . ?
S1A C20 H20B 109.5 . . ?
S1A C20 H20C 109.5 . . ?
S1B C20 H20D 109.5 . . ?
S1B C20 H20E 109.5 . . ?
S1B C20 H20F 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
S2 C21 H21A 109.5 . . ?
S2 C21 H21B 109.5 . . ?
S2 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
S2 C22 H22A 109.5 . . ?
S2 C22 H22B 109.5 . . ?
S2 C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S3 C23 H23A 109.5 . . ?
S3 C23 H23B 109.5 . . ?
S3 C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S3 C24 H24A 109.5 . . ?
S3 C24 H24B 109.5 . . ?
S3 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S4 C25 H25A 109.5 . . ?
S4 C25 H25B 109.5 . . ?
S4 C25 H25C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
S4 C26 H26A 109.5 . . ?
S4 C26 H26B 109.5 . . ?
S4 C26 H26C 109.5 . . ?
O5AA Mo7 O5AA 154.7(5) . 2_665 ?
O5AA Mo7 O30A 85.5(5) . 2_665 ?
O5AA Mo7 O30A 78.9(5) 2_665 2_665 ?
O5AA Mo7 O30A 78.9(5) . . ?
O5AA Mo7 O30A 85.5(5) 2_665 . ?
O5AA Mo7 O30B 83.7(4) . . ?
O5AA Mo7 O30B 83.7(4) 2_665 2_665 ?
O5AA Mo7 O30B 73.5(4) 2_665 . ?
O5AA Mo7 O30B 73.5(4) . 2_665 ?
O27A Mo7 O5AA 98.2(7) . . ?
O27A Mo7 O5AA 92.4(7) 2_665 . ?
O27A Mo7 O5AA 98.2(7) 2_665 2_665 ?
O27A Mo7 O5AA 92.5(7) . 2_665 ?
O27A Mo7 O27A 130.0(13) . 2_665 ?
O27A Mo7 O30A 166.8(8) 2_665 2_665 ?
O27A Mo7 O30A 63.2(7) 2_665 . ?
O27A Mo7 O30A 63.2(7) . 2_665 ?
O27A Mo7 O30A 166.8(8) . . ?
O27B Mo7 O5AA 101.9(7) 2_665 . ?
O27B Mo7 O5AA 101.9(7) . 2_665 ?
O27B Mo7 O5AA 97.4(6) 2_665 2_665 ?
O27B Mo7 O5AA 97.4(6) . . ?
O27B Mo7 O27B 81.0(14) 2_665 . ?
O27B Mo7 O30B 113.7(8) 2_665 . ?
O27B Mo7 O30B 164.8(8) 2_665 2_665 ?
O27B Mo7 O30B 164.8(8) . . ?
O27B Mo7 O30B 113.7(8) . 2_665 ?
O30A Mo7 O30A 103.6(7) 2_665 . ?
O30B Mo7 O30B 51.9(7) 2_665 . ?
O5AA Mo8 O31 83.1(3) . . ?
O5AA Mo8 O32 86.1(3) . . ?
O5AA Mo8 O33 158.6(3) . . ?
O28 Mo8 O5AA 102.6(4) . . ?
O28 Mo8 O31 162.2(4) . . ?
O28 Mo8 O32 88.3(4) . . ?
O28 Mo8 O33 91.2(5) . . ?
O29 Mo8 O5AA 102.2(4) . . ?
O29 Mo8 O28 103.7(5) . . ?
O29 Mo8 O31 91.3(4) . . ?
O29 Mo8 O32 163.3(4) . . ?
O29 Mo8 O33 90.0(4) . . ?
O32 Mo8 O31 75.2(3) . . ?
O33 Mo8 O31 79.1(4) . . ?
O33 Mo8 O32 78.0(3) . . ?
Mo8 O5AA Mo7 144.4(4) . . ?
S1A O30A Mo7 124.7(9) . . ?
S1B O30B Mo7 119.7(7) . . ?
S2 O31 Mo8 117.9(4) . . ?
S3 O32 Mo8 124.7(4) . . ?
S4 O33 Mo8 129.5(5) . . ?
C19 S1A C20 96.4(6) . . ?
O30A S1A C19 103.7(8) . . ?
O30A S1A C20 104.7(8) . . ?
C20 S1B C19 98.3(6) . . ?
O30B S1B C19 104.8(7) . . ?
O30B S1B C20 103.4(8) . . ?
C21 S2 C22 99.1(7) . . ?
O31 S2 C21 105.1(5) . . ?
O31 S2 C22 102.4(6) . . ?
C24 S3 C23 99.1(7) . . ?
O32 S3 C23 101.8(5) . . ?
O32 S3 C24 105.3(6) . . ?
C26 S4 C25 100.2(8) . . ?
O33 S4 C25 106.4(7) . . ?
O33 S4 C26 99.9(6) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
S5 C27 H27A 109.5 . . ?
S5 C27 H27B 109.5 . . ?
S5 C27 H27C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
S5 C28 H28A 109.5 . . ?
S5 C28 H28B 109.5 . . ?
S5 C28 H28C 109.5 . . ?
C27 S5 C28 98.5(7) . . ?
O34 S5 C27 105.7(7) . . ?
O34 S5 C28 107.5(7) . . ?
H29D C29 H29E 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
S6A C29 H29A 109.5 . . ?
S6A C29 H29B 109.5 . . ?
S6A C29 H29C 109.5 . . ?
S6B C29 H29D 109.5 . . ?
S6B C29 H29E 109.5 . . ?
S6B C29 H29F 109.5 . . ?
H30D C30 H30E 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
S6A C30 H30A 109.5 . . ?
S6A C30 H30B 109.5 . . ?
S6A C30 H30C 109.5 . . ?
S6B C30 H30D 109.5 . . ?
S6B C30 H30E 109.5 . . ?
S6B C30 H30F 109.5 . . ?
C30 S6A C29 100.0(12) . . ?
O35A S6A C29 96.7(18) . . ?
O35A S6A C30 101.5(18) . . ?
C30 S6B C29 100.7(13) . . ?
O35B S6B C29 105(2) . . ?
O35B S6B C30 101(2) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
H31D C31 H31E 109.5 . . ?
H31D C31 H31F 109.5 . . ?
H31E C31 H31F 109.5 . . ?
S7A C31 H31A 109.5 . . ?
S7A C31 H31B 109.5 . . ?
S7A C31 H31C 109.5 . . ?
S7B C31 H31D 109.5 . . ?
S7B C31 H31E 109.5 . . ?
S7B C31 H31F 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H32D C32 H32E 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
S7A C32 H32A 109.5 . . ?
S7A C32 H32B 109.5 . . ?
S7A C32 H32C 109.5 . . ?
S7B C32 H32D 109.5 . . ?
S7B C32 H32E 109.5 . . ?
S7B C32 H32F 109.5 . . ?
C31 S7A C32 98.0(10) . . ?
O36A S7A C31 106.0(13) . . ?
O36A S7A C32 106.4(13) . . ?
C31 S7B C32 99.5(17) . . ?
O36B S7B C31 98(4) . . ?
O36B S7B C32 97(3) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H33D C33 H33E 109.5 . . ?
H33D C33 H33F 109.5 . . ?
H33E C33 H33F 109.5 . . ?
S8A C33 H33A 109.5 . . ?
S8A C33 H33B 109.5 . . ?
S8A C33 H33C 109.5 . . ?
S8B C33 H33D 109.5 . . ?
S8B C33 H33E 109.5 . . ?
S8B C33 H33F 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
S8A C34A H34A 109.5 . . ?
S8A C34A H34B 109.5 . . ?
S8A C34A H34C 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
S8B C34B H34D 109.5 . . ?
S8B C34B H34E 109.5 . . ?
S8B C34B H34F 109.5 . . ?
C34A S8A C33 99.8(12) . . ?
O37 S8A C33 103.7(7) . . ?
O37 S8A C34A 103.0(12) . . ?
C33 S8B C34B 97(2) . . ?
O37 S8B C33 103.9(8) . . ?
O37 S8B C34B 99.1(12) . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
S9 C35 H35A 109.5 . . ?
S9 C35 H35B 109.5 . . ?
S9 C35 H35C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
S9 C36 H36A 109.5 . . ?
S9 C36 H36B 109.5 . . ?
S9 C36 H36C 109.5 . . ?
C36 S9 C35 94.6(10) . . ?
O38 S9 C35 106.7(7) . . ?
O38 S9 C36 106.9(8) . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
S10 C37 H37A 109.5 . . ?
S10 C37 H37B 109.5 . . ?
S10 C37 H37C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
S10 C38 H38A 109.5 . . ?
S10 C38 H38B 109.5 . . ?
S10 C38 H38C 109.5 . . ?
C38 S10 C37 95.0(10) . . ?
O39 S10 C37 107.4(7) . . ?
O39 S10 C38 104.1(9) . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
S11 C39 H39A 109.5 . . ?
S11 C39 H39B 109.5 . . ?
S11 C39 H39C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
S11 C40 H40A 109.5 . . ?
S11 C40 H40B 109.5 . . ?
S11 C40 H40C 109.5 . . ?
C39 S11 C40 99.2(6) . . ?
O40 S11 C39 106.5(6) . . ?
O40 S11 C40 105.9(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C4 1.535(15) . ?
C1 O1 1.439(11) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C4 1.546(13) . ?
C2 O2 1.449(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.549(13) . ?
C3 O3 1.434(10) . ?
C4 N1 1.464(11) . ?
C5 C6 1.535(13) . ?
C5 N1 1.351(13) . ?
C5 O25 1.216(13) . ?
C6 H6 0.9800 . ?
C6 C7 1.569(17) . ?
C6 N2 1.523(13) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.53(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.44(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 N2 1.505(19) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C13 1.555(13) . ?
C10 O4 1.435(11) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C13 1.568(14) . ?
C11 O5 1.430(12) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.536(15) . ?
C12 O6 1.444(11) . ?
C13 N3 1.474(11) . ?
C14 C15 1.528(14) . ?
C14 N3 1.319(14) . ?
C14 O26 1.223(14) . ?
C15 H15 0.9800 . ?
C15 C16 1.512(19) . ?
C15 N4 1.491(16) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.525(16) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.48(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 N4 1.492(19) . ?
Mn1 O1 1.956(7) . ?
Mn1 O2 1.926(6) . ?
Mn1 O3 2.102(6) . ?
Mn1 O4 1.927(6) . ?
Mn1 O5 2.103(7) . ?
Mn1 O6 1.942(7) . ?
Mo1 O1 2.335(6) . ?
Mo1 O4 2.349(7) . ?
Mo1 O7 1.907(7) . ?
Mo1 O12 1.928(6) . ?
Mo1 O13 1.703(8) . ?
Mo1 O19 1.714(7) . ?
Mo2 O1 2.384(6) . ?
Mo2 O5 2.310(8) . ?
Mo2 O7 1.924(7) . ?
Mo2 O8 1.921(8) . ?
Mo2 O14 1.713(10) . ?
Mo2 O20 1.700(8) . ?
Mo3 O2 2.414(6) . ?
Mo3 O5 2.286(6) . ?
Mo3 O8 1.914(8) . ?
Mo3 O9 1.910(8) . ?
Mo3 O15 1.706(7) . ?
Mo3 O21 1.697(7) . ?
Mo4 O2 2.363(8) . ?
Mo4 O6 2.338(6) . ?
Mo4 O9 1.925(7) . ?
Mo4 O10 1.926(6) . ?
Mo4 O16 1.699(7) . ?
Mo4 O22 1.711(9) . ?
Mo5 O3 2.326(7) . ?
Mo5 O6 2.423(7) . ?
Mo5 O10 1.917(6) . ?
Mo5 O11 1.940(6) . ?
Mo5 O17 1.694(7) . ?
Mo5 O23 1.705(8) . ?
Mo6 O3 2.313(5) . ?
Mo6 O4 2.430(6) . ?
Mo6 O11 1.906(7) . ?
Mo6 O12 1.913(7) . ?
Mo6 O18 1.704(7) . ?
Mo6 O24 1.703(7) . ?
N1 H1 0.8600 . ?
N2 H2C 0.8900 . ?
N2 H2D 0.8900 . ?
N3 H3 0.8600 . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
C19 H19D 0.9600 . ?
C19 H19E 0.9600 . ?
C19 H19F 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 S1A 1.706(13) . ?
C19 S1B 1.813(12) . ?
C20 H20D 0.9600 . ?
C20 H20E 0.9600 . ?
C20 H20F 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 S1A 1.849(14) . ?
C20 S1B 1.690(15) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 S2 1.776(15) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 S2 1.778(12) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 S3 1.779(12) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 S3 1.754(13) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 S4 1.807(16) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 S4 1.777(12) . ?
Mo7 O5AA 1.956(7) . ?
Mo7 O5AA 1.956(7) 2_665 ?
Mo7 O27A 1.691(19) . ?
Mo7 O27A 1.691(19) 2_665 ?
Mo7 O27B 1.694(17) 2_665 ?
Mo7 O27B 1.694(17) . ?
Mo7 O30A 2.257(13) . ?
Mo7 O30A 2.257(13) 2_665 ?
Mo7 O30B 2.284(12) . ?
Mo7 O30B 2.284(12) 2_665 ?
Mo8 O5AA 1.839(7) . ?
Mo8 O28 1.701(10) . ?
Mo8 O29 1.682(9) . ?
Mo8 O31 2.254(7) . ?
Mo8 O32 2.213(7) . ?
Mo8 O33 2.092(8) . ?
O30A S1A 1.517(14) . ?
O30B S1B 1.531(13) . ?
O31 S2 1.547(8) . ?
O32 S3 1.535(7) . ?
O33 S4 1.543(8) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 S5 1.785(17) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 S5 1.794(16) . ?
O34 S5 1.494(10) . ?
C29 H29D 0.9600 . ?
C29 H29E 0.9600 . ?
C29 H29F 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 S6A 1.87(2) . ?
C29 S6B 1.89(3) . ?
C30 H30D 0.9600 . ?
C30 H30E 0.9600 . ?
C30 H30F 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 S6A 1.84(3) . ?
C30 S6B 1.80(2) . ?
O35A S6A 1.57(3) . ?
O35B S6B 1.58(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 H31D 0.9600 . ?
C31 H31E 0.9600 . ?
C31 H31F 0.9600 . ?
C31 S7A 1.755(19) . ?
C31 S7B 1.76(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 H32D 0.9600 . ?
C32 H32E 0.9600 . ?
C32 H32F 0.9600 . ?
C32 S7A 1.81(2) . ?
C32 S7B 1.76(3) . ?
O36A S7A 1.60(3) . ?
O36B S7B 1.62(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 H33D 0.9600 . ?
C33 H33E 0.9600 . ?
C33 H33F 0.9600 . ?
C33 S8A 1.857(18) . ?
C33 S8B 1.683(18) . ?
C34A H34A 0.9600 . ?
C34A H34B 0.9600 . ?
C34A H34C 0.9600 . ?
C34A S8A 1.80(3) . ?
C34B H34D 0.9600 . ?
C34B H34E 0.9600 . ?
C34B H34F 0.9600 . ?
C34B S8B 1.78(4) . ?
O37 S8A 1.502(11) . ?
O37 S8B 1.681(13) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 S9 1.779(18) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C36 S9 1.778(18) . ?
O38 S9 1.510(10) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C37 S10 1.782(16) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38 S10 1.77(2) . ?
O39 S10 1.492(11) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39 S11 1.778(13) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C40 S11 1.796(14) . ?
O40 S11 1.506(10) . ?
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
C1 C4 N1 C5 -56.9(13) . . . . ?
C2 C4 N1 C5 -174.6(10) . . . . ?
C3 C4 N1 C5 66.0(13) . . . . ?
C4 C1 O1 Mn1 1.4(10) . . . . ?
C4 C1 O1 Mo1 -122.5(7) . . . . ?
C4 C1 O1 Mo2 125.1(7) . . . . ?
C4 C2 O2 Mn1 1.8(11) . . . . ?
C4 C2 O2 Mo3 -123.7(7) . . . . ?
C4 C2 O2 Mo4 126.1(7) . . . . ?
C4 C3 O3 Mn1 0.4(9) . . . . ?
C4 C3 O3 Mo5 -119.7(7) . . . . ?
C4 C3 O3 Mo6 121.0(7) . . . . ?
C5 C6 C7 C8 -114.5(14) . . . . ?
C5 C6 N2 C9 94.9(11) . . . . ?
C6 C5 N1 C4 165.6(10) . . . . ?
C6 C7 C8 C9 23(2) . . . . ?
C7 C6 N2 C9 -21.9(11) . . . . ?
C7 C8 C9 N2 -37(2) . . . . ?
C8 C9 N2 C6 37.4(16) . . . . ?
C10 C13 N3 C14 170.6(12) . . . . ?
C11 C13 N3 C14 -71.2(15) . . . . ?
C12 C13 N3 C14 52.3(15) . . . . ?
C13 C10 O4 Mn1 -2.1(10) . . . . ?
C13 C10 O4 Mo1 -125.4(7) . . . . ?
C13 C10 O4 Mo6 124.6(7) . . . . ?
C13 C11 O5 Mn1 -0.5(11) . . . . ?
C13 C11 O5 Mo2 119.5(8) . . . . ?
C13 C11 O5 Mo3 -121.2(7) . . . . ?
C13 C12 O6 Mn1 -1.1(10) . . . . ?
C13 C12 O6 Mo4 122.8(7) . . . . ?
C13 C12 O6 Mo5 -126.4(7) . . . . ?
C14 C15 C16 C17 -81.0(12) . . . . ?
C14 C15 N4 C18 103.2(13) . . . . ?
C15 C14 N3 C13 168.7(10) . . . . ?
C15 C16 C17 C18 -42.2(14) . . . . ?
C16 C15 N4 C18 -14.5(13) . . . . ?
C16 C17 C18 N4 32.8(17) . . . . ?
C17 C18 N4 C15 -11.7(18) . . . . ?
N1 C5 C6 C7 -89.8(12) . . . . ?
N1 C5 C6 N2 158.6(10) . . . . ?
N2 C6 C7 C8 -0.1(15) . . . . ?
N3 C14 C15 C16 -82.8(12) . . . . ?
N3 C14 C15 N4 165.0(11) . . . . ?
N4 C15 C16 C17 34.5(11) . . . . ?
O1 C1 C4 C2 -63.7(10) . . . . ?
O1 C1 C4 C3 65.0(10) . . . . ?
O1 C1 C4 N1 -175.7(7) . . . . ?
O2 C2 C4 C1 61.7(11) . . . . ?
O2 C2 C4 C3 -67.6(10) . . . . ?
O2 C2 C4 N1 176.1(8) . . . . ?
O3 C3 C4 C1 -64.1(10) . . . . ?
O3 C3 C4 C2 64.1(10) . . . . ?
O3 C3 C4 N1 177.4(7) . . . . ?
O4 C10 C13 C11 66.8(10) . . . . ?
O4 C10 C13 C12 -62.2(11) . . . . ?
O4 C10 C13 N3 179.8(8) . . . . ?
O5 C11 C13 C10 -63.2(10) . . . . ?
O5 C11 C13 C12 64.4(11) . . . . ?
O5 C11 C13 N3 -174.2(8) . . . . ?
O6 C12 C13 C10 63.7(10) . . . . ?
O6 C12 C13 C11 -64.8(10) . . . . ?
O6 C12 C13 N3 176.5(7) . . . . ?
O25 C5 C6 C7 86.3(13) . . . . ?
O25 C5 C6 N2 -25.3(15) . . . . ?
O25 C5 N1 C4 -10.2(19) . . . . ?
O26 C14 C15 C16 94.6(16) . . . . ?
O26 C14 C15 N4 -17.6(17) . . . . ?
O26 C14 N3 C13 -9(2) . . . . ?
Mo7 O30A S1A C19 154.3(8) . . . . ?
Mo7 O30A S1A C20 -105.2(10) . . . . ?
Mo7 O30B S1B C19 -138.9(7) . . . . ?
Mo7 O30B S1B C20 118.6(8) . . . . ?
Mo8 O31 S2 C21 102.2(6) . . . . ?
Mo8 O31 S2 C22 -154.8(6) . . . . ?
Mo8 O32 S3 C23 138.1(6) . . . . ?
Mo8 O32 S3 C24 -118.8(7) . . . . ?
Mo8 O33 S4 C25 85.0(9) . . . . ?
Mo8 O33 S4 C26 -171.3(9) . . . . ?
O28 Mo8 O5AA Mo7 4.6(9) . . . . ?
O29 Mo8 O5AA Mo7 111.8(8) . . . . ?
O31 Mo8 O5AA Mo7 -158.4(8) . . . . ?
O32 Mo8 O5AA Mo7 -82.8(8) . . . . ?
O33 Mo8 O5AA Mo7 -124.6(10) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.268 717 142 ' '
2 0.000 0.500 0.718 717 142 ' '
