#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:13:52 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296498 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/72/7717220.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_7717220
loop_
_publ_author_name
'Yu, Xiang'
'Xu, Xinyu'
'Gao, Lei'
'Luo, Rengan'
'Liu, Yi-Fan'
'Gu, Yu-Hao'
'Yuan, Shuai'
_publ_section_title
;
 Imine bond-directed assembly of polyoxometalate-based metal-organic
 frameworks.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17902
_journal_page_last               17908
_journal_paper_doi               10.1039/d4dt02609h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C12 H11.5 Mn0.5 Mo3 N O14, C12 H10.5 Mn0.5 Mo3 N O14, C16 H35 N, 2(C2 H6 O S), 3(C16 H36 N), 1.4[C2H6SO], 0.1[C2H6SO]'
_chemical_formula_sum            'C95 H186 Mn Mo6 N6 O31.5 S3.5'
_chemical_formula_weight         2659.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-09-03
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-03 deposited with the CCDC.	2024-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.450(4)
_cell_angle_beta                 106.263(4)
_cell_angle_gamma                95.652(4)
_cell_formula_units_Z            2
_cell_length_a                   16.5890(17)
_cell_length_b                   17.1075(18)
_cell_length_c                   22.616(2)
_cell_measurement_reflns_used    9761
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      60.14
_cell_measurement_theta_min      4.13
_cell_volume                     6127.3(11)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193.00
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            62217
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        52.982
_diffrn_reflns_theta_max         52.982
_diffrn_reflns_theta_min         1.772
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.588
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.5651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1197 before and 0.0846 after correction.
The Ratio of minimum to maximum transmission is 0.7517.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       block
_exptl_crystal_F_000             2766
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.148
_refine_diff_density_min         -1.586
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1276
_refine_ls_number_reflns         21332
_refine_ls_number_restraints     864
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0833
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0414P)²+123.0957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2149
_refine_ls_wR_factor_ref         0.2173
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19230
_reflns_number_total             21332
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02609h2.cif
_cod_data_source_block           POM-COOH
_cod_depositor_comments
'Adding full bibliography for 7717220--7717223.cif.'
_cod_original_cell_volume        6127.2(11)
_cod_original_formula_sum        'C95 H186 Mn Mo6 N6 O31.50 S3.50'
_cod_database_code               7717220
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.461
_shelx_estimated_absorpt_t_min   0.418
_olex2_refinement_description
;
1. Restrained distances
 C36-C35 = C35-C34 = C34-C33 = C30-C29 = C31-C30 = C32-C31 = C38-C37 = C39-C38
 = C40-C39 = C26-C25 = C28-C27 = C27-C26
 1.53 with sigma of 0.01
 C88-C87 = C87-C86 = C86-C85 = C78-C77 = C79-C78 = C80-C79 = C82-C81 = C83-C82
 = C84-C83 = C75-C74 = C74-C73 = C76-C75
 1.53 with sigma of 0.01
 C62-C61 = C63-C62 = C64-C63 = C70-C69 = C71-C70 = C72A-C71 = C58-C57 = C59-
 C58 = C60-C59 = C66-C65 = C67-C66 = C68-C67
 1.53 with sigma of 0.01
 C46-C45 = C47-C46 = C48-C47 = C42-C41 = C43-C42 = C44-C43 = C54-C53 = C55-C54
 = C56-C55 = C50-C49 = C51-C50 = C52-C51
 1.53 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
3. Others
 Sof(H71A)=Sof(C72A)=Sof(H72D)=Sof(H72E)=Sof(H72F)=1-FVAR(1)
 Sof(H71)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=FVAR(1)
 Sof(H91D)=Sof(H91E)=Sof(H91F)=Sof(H92D)=Sof(H92E)=Sof(H92F)=Sof(S2A)=1-FVAR(2)
 Sof(H91A)=Sof(H91B)=Sof(H91C)=Sof(H92A)=Sof(H92B)=Sof(H92C)=Sof(S2)=FVAR(2)
 Fixed Sof: H1(0.5) H15A(0.5)
4.a Riding coordinates:
 C91(H91A,H91B,H91C), C91(H91D,H91E,H91F), C92(H92A,H92B,H92C), C92(H92D,H92E,
 H92F)
4.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C11(H11A,H11B), C12(H12A,
 H12B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C61(H61A,H61B),
 C62(H62A,H62B), C63(H63A,H63B), C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B),
  C69(H69A,H69B), C70(H70A,H70B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B),
 C34(H34A,H34B), C35(H35A,H35B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B),
  C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C45(H45A,H45B), C46(H46A,
 H46B), C47(H47A,H47B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B),
 C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C73(H73A,H73B), C74(H74A,H74B),
  C75(H75A,H75B), C77(H77A,H77B), C78(H78A,H78B), C79(H79A,H79B), C81(H81A,
 H81B), C82(H82A,H82B), C83(H83A,H83B), C85(H85A,H85B), C86(H86A,H86B),
 C87(H87A,H87B)
4.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C3(H3), C4(H4), C6(H6),
 C7(H7), C8(H8), C10(H10), C71(H71), C71(H71A)
4.d Tetrahedral OH refined with riding coordinates:
 O1(H1), O15(H15A)
4.e Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C), C64(H64A,H64B,H64C), C68(H68A,H68B,H68C), C72(H72A,H72B,
 H72C), C72A(H72D,H72E,H72F), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C),
 C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C40(H40A,H40B,
 H40C), C44(H44A,H44B,H44C), C48(H48A,H48B,H48C), C52(H52A,H52B,H52C), C56(H56A,
 H56B,H56C), C76(H76A,H76B,H76C), C80(H80A,H80B,H80C), C84(H84A,H84B,H84C),
 C88(H88A,H88B,H88C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 120 electrons were 
found in a volume of 484Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1.4[C2H6SO], 0.1[C2H6SO] per formula unit 
which account for 126 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Mo1 Mo 0.36606(4) 0.60087(4) 0.89706(3) 0.02614(17) Uani 1 1 d . U . . .
Mo2 Mo 0.37174(4) 0.60955(4) 1.04632(3) 0.02723(17) Uani 1 1 d . U . . .
Mo3 Mo 0.50384(5) 0.50727(5) 1.14980(3) 0.03028(18) Uani 1 1 d . U . . .
Mn1 Mn 0.500000 0.500000 1.000000 0.0181(3) Uani 1 2 d S U P . .
O1 O 0.9887(8) 1.0456(6) 1.0418(8) 0.114(4) Uani 1 1 d . U . . .
H1 H 0.992525 1.003835 1.023573 0.171 Uiso 0.5 1 calc R U P . .
O2 O 0.9656(7) 1.0718(6) 1.1315(7) 0.113(4) Uani 1 1 d . U . . .
O3 O 0.5837(4) 0.5169(3) 0.9543(3) 0.0266(12) Uani 1 1 d . U . . .
O4 O 0.4721(4) 0.6116(3) 0.9926(3) 0.0256(12) Uani 1 1 d . U . . .
O5 O 0.5878(4) 0.5244(3) 1.0818(3) 0.0260(12) Uani 1 1 d . U . . .
O6 O 0.5375(4) 0.4076(3) 1.1330(3) 0.0289(13) Uani 1 1 d . U . . .
O7 O 0.5827(5) 0.5427(4) 1.2122(3) 0.0450(17) Uani 1 1 d . U . . .
O8 O 0.4221(5) 0.4750(4) 1.1779(3) 0.0446(17) Uani 1 1 d . U . . .
O9 O 0.4693(4) 0.6048(4) 1.1151(3) 0.0296(13) Uani 1 1 d . U . . .
O10 O 0.2923(4) 0.5782(5) 1.0768(3) 0.0425(17) Uani 1 1 d . U . . .
O11 O 0.3728(4) 0.7088(4) 1.0455(3) 0.0411(16) Uani 1 1 d . U . . .
O12 O 0.3165(3) 0.5771(3) 0.9622(3) 0.0260(12) Uani 1 1 d . U . . .
O13 O 0.3639(4) 0.6999(4) 0.8934(3) 0.0379(15) Uani 1 1 d . U . . .
O14 O 0.2845(4) 0.5631(4) 0.8367(3) 0.0393(15) Uani 1 1 d . U . . .
N2 N 0.6932(5) 0.7065(5) 1.0253(4) 0.0446(19) Uani 1 1 d . U . . .
C13 C 0.9547(9) 1.0294(8) 1.0850(10) 0.082(4) Uani 1 1 d . U . . .
C14 C 0.8941(7) 0.9546(7) 1.0788(7) 0.063(3) Uani 1 1 d . U . . .
C15 C 0.8691(8) 0.9291(8) 1.1286(8) 0.072(3) Uani 1 1 d . U . . .
H15 H 0.889497 0.959401 1.166186 0.086 Uiso 1 1 calc R U . . .
C16 C 0.8159(8) 0.8620(8) 1.1270(8) 0.070(3) Uani 1 1 d . U . . .
H16 H 0.801807 0.845076 1.163107 0.085 Uiso 1 1 calc R U . . .
C17 C 0.7836(8) 0.8201(7) 1.0725(7) 0.059(2) Uani 1 1 d . U . . .
C18 C 0.8049(7) 0.8440(7) 1.0202(7) 0.057(3) Uani 1 1 d . U . . .
H18 H 0.782365 0.814494 0.982437 0.068 Uiso 1 1 calc R U . . .
C19 C 0.8610(8) 0.9134(7) 1.0235(7) 0.063(3) Uani 1 1 d . U . . .
H19 H 0.875432 0.931047 0.987700 0.076 Uiso 1 1 calc R U . . .
C20 C 0.7227(8) 0.7476(7) 1.0711(6) 0.056(2) Uani 1 1 d . U . . .
H20 H 0.707360 0.734240 1.107516 0.067 Uiso 1 1 calc R U . . .
C21 C 0.6291(6) 0.6378(5) 1.0231(4) 0.0305(17) Uani 1 1 d . U . . .
C22 C 0.6453(6) 0.5941(5) 1.0845(4) 0.0318(18) Uani 1 1 d . U . . .
H22A H 0.703699 0.579249 1.095878 0.038 Uiso 1 1 calc R U . . .
H22B H 0.640616 0.630420 1.117340 0.038 Uiso 1 1 calc R U . . .
C23 C 0.5438(6) 0.6721(5) 1.0057(4) 0.0313(18) Uani 1 1 d . U . . .
H23A H 0.541162 0.707250 1.039931 0.038 Uiso 1 1 calc R U . . .
H23B H 0.539720 0.704231 0.968911 0.038 Uiso 1 1 calc R U . . .
C24 C 0.6420(6) 0.5865(5) 0.9716(4) 0.0318(18) Uani 1 1 d . U . . .
H24A H 0.637553 0.618531 0.934822 0.038 Uiso 1 1 calc R U . . .
H24B H 0.700016 0.570690 0.984883 0.038 Uiso 1 1 calc R U . . .
Mo4 Mo -0.34858(4) 0.11144(4) 0.60636(3) 0.02697(17) Uani 1 1 d . U . . .
Mo5 Mo -0.35661(4) 0.12252(4) 0.45675(3) 0.02613(17) Uani 1 1 d . U . . .
Mo6 Mo -0.50832(5) 0.01083(4) 0.35139(3) 0.02807(18) Uani 1 1 d . U . . .
Mn2 Mn -0.500000 0.000000 0.500000 0.0180(3) Uani 1 2 d S U P . .
O15 O -0.0425(5) -0.4481(5) 0.5042(4) 0.054(2) Uani 1 1 d . U . . .
H15A H -0.042857 -0.495282 0.493444 0.081 Uiso 0.5 1 calc R U P . .
O16 O -0.0352(5) -0.4829(5) 0.6006(4) 0.060(2) Uani 1 1 d . U . . .
O17 O -0.4232(4) -0.0095(3) 0.4517(3) 0.0242(11) Uani 1 1 d . U . . .
O18 O -0.4146(4) -0.0194(3) 0.5758(2) 0.0236(11) Uani 1 1 d . U . . .
O19 O -0.5482(4) -0.1197(3) 0.4859(3) 0.0244(12) Uani 1 1 d . U . . .
O20 O -0.4357(5) -0.0152(4) 0.3174(3) 0.0445(17) Uani 1 1 d . U . . .
O21 O -0.5873(5) 0.0418(4) 0.2933(3) 0.0461(18) Uani 1 1 d . U . . .
O22 O -0.4591(4) 0.1110(3) 0.3897(3) 0.0287(12) Uani 1 1 d . U . . .
O23 O -0.2877(4) 0.0885(4) 0.4225(3) 0.0405(16) Uani 1 1 d . U . . .
O24 O -0.3375(4) 0.2220(4) 0.4590(3) 0.0381(15) Uani 1 1 d . U . . .
O25 O -0.3015(4) 0.0937(4) 0.5393(3) 0.0295(12) Uani 1 1 d . U . . .
O26 O -0.3298(5) 0.2100(4) 0.6199(3) 0.0428(17) Uani 1 1 d . U . . .
O27 O -0.2745(4) 0.0728(5) 0.6635(3) 0.0458(17) Uani 1 1 d . U . . .
O28 O -0.4457(4) 0.0929(3) 0.6361(2) 0.0264(12) Uani 1 1 d . U . . .
N1 N -0.3370(5) -0.1906(5) 0.5111(4) 0.0356(16) Uani 1 1 d . U . . .
N5 N -0.0888(7) 0.2815(6) 0.5960(5) 0.060(2) Uani 1 1 d . U . . .
C1 C -0.0622(6) -0.4450(6) 0.5552(5) 0.040(2) Uani 1 1 d . U . . .
C2 C -0.1281(6) -0.3902(6) 0.5544(5) 0.0371(19) Uani 1 1 d . U . . .
C3 C -0.1545(7) -0.3791(6) 0.6067(5) 0.047(2) Uani 1 1 d . U . . .
H3 H -0.132120 -0.407530 0.642448 0.056 Uiso 1 1 calc R U . . .
C4 C -0.2121(7) -0.3278(7) 0.6070(5) 0.049(2) Uani 1 1 d . U . . .
H4 H -0.228760 -0.320175 0.643360 0.059 Uiso 1 1 calc R U . . .
C5 C -0.2467(7) -0.2869(6) 0.5556(5) 0.0406(19) Uani 1 1 d . U . . .
C6 C -0.2220(7) -0.2985(6) 0.5031(5) 0.046(2) Uani 1 1 d . U . . .
H6 H -0.245670 -0.271040 0.467079 0.055 Uiso 1 1 calc R U . . .
C7 C -0.1628(7) -0.3499(6) 0.5027(5) 0.048(2) Uani 1 1 d . U . . .
H7 H -0.146042 -0.357477 0.466350 0.057 Uiso 1 1 calc R U . . .
C8 C -0.3091(7) -0.2296(6) 0.5568(5) 0.044(2) Uani 1 1 d . U . . .
H8 H -0.327163 -0.223188 0.592724 0.053 Uiso 1 1 calc R U . . .
C9 C -0.3928(6) -0.1300(5) 0.5128(4) 0.0289(16) Uani 1 1 d . U . . .
C10 C -0.3779(6) -0.0759(5) 0.4614(4) 0.0319(18) Uani 1 1 d . U . . .
H10 H -0.340569 -0.086749 0.437962 0.038 Uiso 1 1 calc R U . . .
C11 C -0.3686(6) -0.0858(5) 0.5752(4) 0.0290(17) Uani 1 1 d . U . . .
H11A H -0.378543 -0.122534 0.606628 0.035 Uiso 1 1 calc R U . . .
H11B H -0.307493 -0.067726 0.586741 0.035 Uiso 1 1 calc R U . . .
C12 C -0.4831(5) -0.1720(5) 0.4955(4) 0.0277(17) Uani 1 1 d . U . . .
H12A H -0.492329 -0.204645 0.457382 0.033 Uiso 1 1 calc R U . . .
H12B H -0.488415 -0.207787 0.528726 0.033 Uiso 1 1 calc R U . . .
C57 C -0.0308(7) 0.3405(8) 0.6451(7) 0.069(3) Uani 1 1 d D U . . .
H57A H -0.035131 0.393866 0.628771 0.083 Uiso 1 1 calc R U . . .
H57B H -0.052072 0.339347 0.681889 0.083 Uiso 1 1 calc R U . . .
C58 C 0.0628(7) 0.3265(9) 0.6656(7) 0.085(4) Uani 1 1 d D U . . .
H58A H 0.088443 0.337832 0.631628 0.102 Uiso 1 1 calc R U . . .
H58B H 0.068244 0.270867 0.676237 0.102 Uiso 1 1 calc R U . . .
C59 C 0.1089(9) 0.3806(10) 0.7222(7) 0.104(5) Uani 1 1 d D U . . .
H59A H 0.102073 0.436074 0.711708 0.125 Uiso 1 1 calc R U . . .
H59B H 0.083526 0.368536 0.756301 0.125 Uiso 1 1 calc R U . . .
C60 C 0.2029(9) 0.3692(14) 0.7432(10) 0.130(7) Uani 1 1 d D U . . .
H60A H 0.233240 0.411391 0.773013 0.195 Uiso 1 1 calc R U . . .
H60B H 0.225372 0.370649 0.707416 0.195 Uiso 1 1 calc R U . . .
H60C H 0.210266 0.318318 0.762445 0.195 Uiso 1 1 calc R U . . .
C61 C -0.1774(8) 0.2977(7) 0.5854(6) 0.063(3) Uani 1 1 d D U . . .
H61A H -0.190464 0.296050 0.625473 0.076 Uiso 1 1 calc R U . . .
H61B H -0.213910 0.254411 0.558663 0.076 Uiso 1 1 calc R U . . .
C62 C -0.2019(8) 0.3754(8) 0.5562(8) 0.080(3) Uani 1 1 d D U . . .
H62A H -0.196873 0.375567 0.513548 0.095 Uiso 1 1 calc R U . . .
H62B H -0.163197 0.419608 0.580094 0.095 Uiso 1 1 calc R U . . .
C63 C -0.2928(8) 0.3857(10) 0.5553(8) 0.089(4) Uani 1 1 d D U . . .
H63A H -0.328926 0.336244 0.539227 0.107 Uiso 1 1 calc R U . . .
H63B H -0.294719 0.395219 0.598104 0.107 Uiso 1 1 calc R U . . .
C64 C -0.3290(13) 0.4526(11) 0.5165(10) 0.122(6) Uani 1 1 d D U . . .
H64A H -0.323378 0.445839 0.474838 0.183 Uiso 1 1 calc R U . . .
H64B H -0.298118 0.502628 0.535191 0.183 Uiso 1 1 calc R U . . .
H64C H -0.388762 0.452502 0.514487 0.183 Uiso 1 1 calc R U . . .
C65 C -0.0593(8) 0.2859(8) 0.5393(6) 0.066(3) Uani 1 1 d D U . . .
H65A H -0.001207 0.270431 0.549779 0.079 Uiso 1 1 calc R U . . .
H65B H -0.056663 0.341364 0.527141 0.079 Uiso 1 1 calc R U . . .
C66 C -0.1133(9) 0.2354(9) 0.4840(5) 0.076(3) Uani 1 1 d D U . . .
H66A H -0.171567 0.250535 0.471995 0.091 Uiso 1 1 calc R U . . .
H66B H -0.115548 0.179308 0.494614 0.091 Uiso 1 1 calc R U . . .
C67 C -0.0742(11) 0.2474(10) 0.4304(7) 0.087(4) Uani 1 1 d D U . . .
H67A H -0.084329 0.299746 0.413136 0.105 Uiso 1 1 calc R U . . .
H67B H -0.012443 0.244859 0.445167 0.105 Uiso 1 1 calc R U . . .
C68 C -0.1140(15) 0.1836(13) 0.3810(10) 0.141(7) Uani 1 1 d D U . . .
H68A H -0.075719 0.142767 0.383991 0.211 Uiso 1 1 calc R U . . .
H68B H -0.124475 0.206415 0.340239 0.211 Uiso 1 1 calc R U . . .
H68C H -0.167558 0.160451 0.386787 0.211 Uiso 1 1 calc R U . . .
C69 C -0.0821(10) 0.1952(8) 0.6179(6) 0.074(3) Uani 1 1 d D U . . .
H69A H -0.128688 0.160520 0.589900 0.088 Uiso 1 1 calc R U . . .
H69B H -0.028332 0.178392 0.613943 0.088 Uiso 1 1 calc R U . . .
C70 C -0.0855(11) 0.1834(8) 0.6837(6) 0.089(4) Uani 1 1 d D U . . .
H70A H -0.140788 0.194976 0.688291 0.107 Uiso 1 1 calc R U . . .
H70B H -0.040333 0.218160 0.712911 0.107 Uiso 1 1 calc R U . . .
C71 C -0.0727(13) 0.0972(9) 0.6956(9) 0.108(5) Uani 1 1 d D U . . .
H71 H -0.118646 0.058678 0.694099 0.130 Uiso 0.52(3) 1 calc R U P A 1
H71A H -0.066771 0.059936 0.666161 0.130 Uiso 0.48(3) 1 calc R U P A 2
C91 C -0.1051(12) -0.1809(12) 0.7426(10) 0.108(4) Uani 1 1 d . U . . .
H91A H -0.092139 -0.183971 0.787442 0.162 Uiso 0.752(10) 1 d R U P B 1
H91B H -0.062479 -0.143921 0.732242 0.162 Uiso 0.752(10) 1 d R U P B 1
H91C H -0.104639 -0.233041 0.724412 0.162 Uiso 0.752(10) 1 d R U P B 1
H91D H -0.061169 -0.196701 0.778002 0.162 Uiso 0.248(10) 1 d R U P B 2
H91E H -0.084479 -0.131681 0.727232 0.162 Uiso 0.248(10) 1 d R U P B 2
H91F H -0.118839 -0.222051 0.709842 0.162 Uiso 0.248(10) 1 d R U P B 2
C92 C -0.2684(9) -0.2153(9) 0.7125(8) 0.082(3) Uani 1 1 d . U . . .
H92A H -0.238706 -0.260808 0.728601 0.123 Uiso 0.752(10) 1 d R U P B 1
H92B H -0.304086 -0.227888 0.670321 0.123 Uiso 0.752(10) 1 d R U P B 1
H92C H -0.303606 -0.202188 0.738611 0.123 Uiso 0.752(10) 1 d R U P B 1
H92D H -0.241956 -0.237318 0.683251 0.123 Uiso 0.248(10) 1 d R U P B 2
H92E H -0.311766 -0.182618 0.690521 0.123 Uiso 0.248(10) 1 d R U P B 2
H92F H -0.294376 -0.258148 0.731671 0.123 Uiso 0.248(10) 1 d R U P B 2
S2 S -0.2059(4) -0.1480(4) 0.7129(4) 0.100(2) Uani 0.752(10) 1 d . U P B 1
C72 C 0.006(3) 0.079(3) 0.708(2) 0.126(11) Uani 0.52(3) 1 d . U P A 1
H72A H 0.035530 0.091672 0.751886 0.189 Uiso 0.52(3) 1 calc R U P A 1
H72B H 0.035945 0.108795 0.682501 0.189 Uiso 0.52(3) 1 calc R U P A 1
H72C H 0.005971 0.022444 0.700010 0.189 Uiso 0.52(3) 1 calc R U P A 1
S2A S -0.2030(14) -0.1659(13) 0.7670(13) 0.109(3) Uani 0.248(10) 1 d . U P B 2
O29A O -0.2065(10) -0.0833(10) 0.7649(8) 0.147(4) Uani 1 1 d . U . . .
C72A C -0.071(3) 0.080(3) 0.7621(12) 0.125(11) Uani 0.48(3) 1 d D U P A 2
H72D H -0.037314 0.035798 0.775836 0.187 Uiso 0.48(3) 1 calc R U P A 2
H72E H -0.128500 0.066053 0.764520 0.187 Uiso 0.48(3) 1 calc R U P A 2
H72F H -0.045239 0.126433 0.788732 0.187 Uiso 0.48(3) 1 calc R U P A 2
S1 S 0.1912(3) 0.3723(4) 1.1697(2) 0.1071(16) Uani 1 1 d . U . . .
O30 O 0.1132(7) 0.3170(8) 1.1563(7) 0.116(4) Uani 1 1 d . U . . .
C89 C 0.2734(13) 0.3184(14) 1.1638(11) 0.129(6) Uani 1 1 d . U . . .
H89A H 0.289877 0.286167 1.200007 0.193 Uiso 1 1 calc R U . . .
H89B H 0.321988 0.354632 1.161627 0.193 Uiso 1 1 calc R U . . .
H89C H 0.254320 0.284248 1.126465 0.193 Uiso 1 1 calc R U . . .
C90 C 0.1900(12) 0.4204(14) 1.1050(9) 0.118(6) Uani 1 1 d . U . . .
H90A H 0.237116 0.462087 1.113693 0.178 Uiso 1 1 calc R U . . .
H90B H 0.136586 0.443579 1.090109 0.178 Uiso 1 1 calc R U . . .
H90C H 0.195649 0.383477 1.073353 0.178 Uiso 1 1 calc R U . . .
N3 N -0.1224(5) 0.2806(5) 1.0667(4) 0.0455(18) Uani 1 1 d . U . . .
C25 C -0.0612(7) 0.2493(7) 1.0363(5) 0.053(2) Uani 1 1 d D U . . .
H25A H -0.060271 0.192351 1.043330 0.064 Uiso 1 1 calc R U . . .
H25B H -0.003866 0.275278 1.056474 0.064 Uiso 1 1 calc R U . . .
C26 C -0.0816(8) 0.2617(9) 0.9672(5) 0.068(3) Uani 1 1 d D U . . .
H26A H -0.085353 0.318164 0.959005 0.081 Uiso 1 1 calc R U . . .
H26B H -0.136704 0.232322 0.945673 0.081 Uiso 1 1 calc R U . . .
C27 C -0.0121(9) 0.2325(11) 0.9433(6) 0.084(4) Uani 1 1 d D U . . .
H27A H 0.042843 0.261707 0.965275 0.101 Uiso 1 1 calc R U . . .
H27B H -0.008478 0.176051 0.951878 0.101 Uiso 1 1 calc R U . . .
C28 C -0.0294(13) 0.2435(13) 0.8742(7) 0.109(6) Uani 1 1 d D U . . .
H28A H -0.085162 0.217066 0.852583 0.164 Uiso 1 1 calc R U . . .
H28B H 0.013845 0.220932 0.859491 0.164 Uiso 1 1 calc R U . . .
H28C H -0.027993 0.299769 0.866014 0.164 Uiso 1 1 calc R U . . .
C29 C -0.0886(7) 0.2677(7) 1.1359(5) 0.054(2) Uani 1 1 d D U . . .
H29A H -0.079900 0.211476 1.141603 0.064 Uiso 1 1 calc R U . . .
H29B H -0.032731 0.298580 1.151526 0.064 Uiso 1 1 calc R U . . .
C30 C -0.1450(8) 0.2901(9) 1.1747(5) 0.070(3) Uani 1 1 d D U . . .
H30A H -0.164463 0.342142 1.162896 0.083 Uiso 1 1 calc R U . . .
H30B H -0.195296 0.251047 1.167067 0.083 Uiso 1 1 calc R U . . .
C31 C -0.0964(10) 0.2930(11) 1.2428(6) 0.093(4) Uani 1 1 d D U . . .
H31A H -0.136509 0.289083 1.268114 0.112 Uiso 1 1 calc R U . . .
H31B H -0.062101 0.248098 1.251769 0.112 Uiso 1 1 calc R U . . .
C32 C -0.0393(14) 0.3699(12) 1.2587(10) 0.142(7) Uani 1 1 d D U . . .
H32A H 0.008599 0.367934 1.241564 0.213 Uiso 1 1 calc R U . . .
H32B H -0.018402 0.377617 1.303625 0.213 Uiso 1 1 calc R U . . .
H32C H -0.071219 0.413546 1.241284 0.213 Uiso 1 1 calc R U . . .
C33 C -0.1329(6) 0.3667(6) 1.0554(6) 0.056(3) Uani 1 1 d D U . . .
H33A H -0.171322 0.383545 1.078382 0.067 Uiso 1 1 calc R U . . .
H33B H -0.160513 0.372237 1.010984 0.067 Uiso 1 1 calc R U . . .
C34 C -0.0516(7) 0.4223(6) 1.0738(7) 0.065(3) Uani 1 1 d D U . . .
H34A H -0.025333 0.419967 1.118702 0.079 Uiso 1 1 calc R U . . .
H34B H -0.011577 0.404609 1.052474 0.079 Uiso 1 1 calc R U . . .
C35 C -0.0667(10) 0.5065(7) 1.0578(8) 0.088(4) Uani 1 1 d D U . . .
H35A H -0.096703 0.508144 1.013392 0.105 Uiso 1 1 calc R U . . .
H35B H -0.011589 0.538648 1.065256 0.105 Uiso 1 1 calc R U . . .
C36 C -0.1183(12) 0.5424(10) 1.0951(10) 0.115(6) Uani 1 1 d D U . . .
H36A H -0.169396 0.507050 1.092618 0.173 Uiso 1 1 calc R U . . .
H36B H -0.134046 0.593229 1.078514 0.173 Uiso 1 1 calc R U . . .
H36C H -0.084474 0.550053 1.138270 0.173 Uiso 1 1 calc R U . . .
C37 C -0.2116(7) 0.2377(6) 1.0424(6) 0.050(2) Uani 1 1 d D U . . .
H37A H -0.248591 0.260791 1.063828 0.060 Uiso 1 1 calc R U . . .
H37B H -0.233188 0.248052 0.998029 0.060 Uiso 1 1 calc R U . . .
C38 C -0.2194(7) 0.1493(6) 1.0498(6) 0.059(3) Uani 1 1 d D U . . .
H38A H -0.195646 0.136877 1.093487 0.071 Uiso 1 1 calc R U . . .
H38B H -0.188201 0.123746 1.024858 0.071 Uiso 1 1 calc R U . . .
C39 C -0.3131(7) 0.1197(7) 1.0278(8) 0.077(4) Uani 1 1 d D U . . .
H39A H -0.343302 0.146141 1.052919 0.092 Uiso 1 1 calc R U . . .
H39B H -0.336134 0.134029 0.984422 0.092 Uiso 1 1 calc R U . . .
C40 C -0.3296(11) 0.0312(8) 1.0321(9) 0.100(5) Uani 1 1 d D U . . .
H40A H -0.305718 0.004585 1.003439 0.150 Uiso 1 1 calc R U . . .
H40B H -0.390553 0.016001 1.021518 0.150 Uiso 1 1 calc R U . . .
H40C H -0.303029 0.016111 1.074282 0.150 Uiso 1 1 calc R U . . .
N4 N 0.4216(6) 0.7408(5) 0.7322(4) 0.0486(19) Uani 1 1 d . U . . .
C41 C 0.3591(7) 0.6682(7) 0.7323(4) 0.051(2) Uani 1 1 d D U . . .
H41A H 0.391722 0.623554 0.747903 0.061 Uiso 1 1 calc R U . . .
H41B H 0.326596 0.679105 0.761524 0.061 Uiso 1 1 calc R U . . .
C42 C 0.2974(8) 0.6435(7) 0.6703(5) 0.061(3) Uani 1 1 d D U . . .
H42A H 0.328461 0.636464 0.639443 0.073 Uiso 1 1 calc R U . . .
H42B H 0.259202 0.684843 0.656186 0.073 Uiso 1 1 calc R U . . .
C43 C 0.2459(8) 0.5666(7) 0.6763(5) 0.067(3) Uani 1 1 d D U . . .
H43A H 0.284871 0.526351 0.691817 0.080 Uiso 1 1 calc R U . . .
H43B H 0.214687 0.574593 0.706882 0.080 Uiso 1 1 calc R U . . .
C44 C 0.1837(10) 0.5366(10) 0.6157(5) 0.082(4) Uani 1 1 d D U . . .
H44A H 0.153064 0.486806 0.621908 0.123 Uiso 1 1 calc R U . . .
H44B H 0.214214 0.528380 0.585236 0.123 Uiso 1 1 calc R U . . .
H44C H 0.143482 0.575330 0.600890 0.123 Uiso 1 1 calc R U . . .
C45 C 0.4682(7) 0.7293(6) 0.6845(6) 0.053(2) Uani 1 1 d D U . . .
H45A H 0.510198 0.775336 0.686818 0.064 Uiso 1 1 calc R U . . .
H45B H 0.427383 0.726896 0.642945 0.064 Uiso 1 1 calc R U . . .
C46 C 0.5132(9) 0.6550(7) 0.6929(6) 0.071(3) Uani 1 1 d D U . . .
H46A H 0.471792 0.608373 0.690447 0.085 Uiso 1 1 calc R U . . .
H46B H 0.555168 0.657147 0.733932 0.085 Uiso 1 1 calc R U . . .
C47 C 0.5575(10) 0.6481(9) 0.6425(7) 0.084(4) Uani 1 1 d D U . . .
H47A H 0.599460 0.694432 0.645728 0.101 Uiso 1 1 calc R U . . .
H47B H 0.515367 0.647961 0.601592 0.101 Uiso 1 1 calc R U . . .
C48 C 0.6020(14) 0.5732(11) 0.6473(12) 0.135(7) Uani 1 1 d D U . . .
H48A H 0.624493 0.561422 0.690842 0.203 Uiso 1 1 calc R U . . .
H48B H 0.648407 0.580955 0.628360 0.203 Uiso 1 1 calc R U . . .
H48C H 0.561594 0.529348 0.625939 0.203 Uiso 1 1 calc R U . . .
C49 C 0.4819(8) 0.7510(7) 0.7962(5) 0.060(3) Uani 1 1 d D U . . .
H49A H 0.510189 0.702405 0.805723 0.072 Uiso 1 1 calc R U . . .
H49B H 0.448623 0.756511 0.825821 0.072 Uiso 1 1 calc R U . . .
C50 C 0.5501(9) 0.8209(8) 0.8069(5) 0.075(3) Uani 1 1 d D U . . .
H50A H 0.588771 0.813077 0.781613 0.090 Uiso 1 1 calc R U . . .
H50B H 0.523381 0.869661 0.794217 0.090 Uiso 1 1 calc R U . . .
C51 C 0.5997(10) 0.8290(9) 0.8746(5) 0.085(4) Uani 1 1 d D U . . .
H51A H 0.654215 0.861143 0.879095 0.102 Uiso 1 1 calc R U . . .
H51B H 0.611959 0.776349 0.890431 0.102 Uiso 1 1 calc R U . . .
C52 C 0.5504(12) 0.8674(11) 0.9122(8) 0.114(6) Uani 1 1 d D U . . .
H52A H 0.577110 0.861283 0.956231 0.171 Uiso 1 1 calc R U . . .
H52B H 0.492261 0.842284 0.901125 0.171 Uiso 1 1 calc R U . . .
H52C H 0.550207 0.923463 0.903648 0.171 Uiso 1 1 calc R U . . .
C53 C 0.3739(8) 0.8124(7) 0.7138(5) 0.054(2) Uani 1 1 d D U . . .
H53A H 0.333469 0.801581 0.672417 0.064 Uiso 1 1 calc R U . . .
H53B H 0.414641 0.857412 0.710569 0.064 Uiso 1 1 calc R U . . .
C54 C 0.3256(9) 0.8359(7) 0.7583(6) 0.069(3) Uani 1 1 d D U . . .
H54A H 0.280835 0.793520 0.759028 0.082 Uiso 1 1 calc R U . . .
H54B H 0.364535 0.844055 0.800419 0.082 Uiso 1 1 calc R U . . .
C55 C 0.2865(10) 0.9113(8) 0.7376(7) 0.083(4) Uani 1 1 d D U . . .
H55A H 0.332537 0.954152 0.741345 0.100 Uiso 1 1 calc R U . . .
H55B H 0.254759 0.904464 0.693410 0.100 Uiso 1 1 calc R U . . .
C56 C 0.2275(13) 0.9369(12) 0.7728(9) 0.110(5) Uani 1 1 d D U . . .
H56A H 0.255661 0.937559 0.817180 0.165 Uiso 1 1 calc R U . . .
H56B H 0.176144 0.899957 0.763244 0.165 Uiso 1 1 calc R U . . .
H56C H 0.212573 0.989686 0.760879 0.165 Uiso 1 1 calc R U . . .
N6 N -0.4135(9) 0.2442(7) 0.7702(5) 0.081(3) Uani 1 1 d . U . . .
C73 C -0.4608(10) 0.2566(8) 0.7032(7) 0.083(3) Uani 1 1 d D U . . .
H73A H -0.499245 0.208694 0.686237 0.099 Uiso 1 1 calc R U . . .
H73B H -0.419630 0.264438 0.678849 0.099 Uiso 1 1 calc R U . . .
C74 C -0.5121(11) 0.3271(9) 0.6959(7) 0.091(4) Uani 1 1 d D U . . .
H74A H -0.556031 0.318622 0.717804 0.109 Uiso 1 1 calc R U . . .
H74B H -0.474790 0.375278 0.713682 0.109 Uiso 1 1 calc R U . . .
C75 C -0.5530(12) 0.3361(10) 0.6275(7) 0.101(4) Uani 1 1 d D U . . .
H75A H -0.590267 0.287605 0.610248 0.121 Uiso 1 1 calc R U . . .
H75B H -0.508671 0.343110 0.605926 0.121 Uiso 1 1 calc R U . . .
C76 C -0.6048(14) 0.4065(10) 0.6165(11) 0.128(7) Uani 1 1 d D U . . .
H76A H -0.618466 0.418876 0.572758 0.192 Uiso 1 1 calc R U . . .
H76B H -0.571952 0.451955 0.641504 0.192 Uiso 1 1 calc R U . . .
H76C H -0.657136 0.393645 0.627994 0.192 Uiso 1 1 calc R U . . .
C77 C -0.3668(11) 0.1724(9) 0.7693(5) 0.085(3) Uani 1 1 d D U . . .
H77A H -0.329312 0.182060 0.742288 0.102 Uiso 1 1 calc R U . . .
H77B H -0.408448 0.127021 0.751057 0.102 Uiso 1 1 calc R U . . .
C78 C -0.3139(12) 0.1510(9) 0.8327(6) 0.095(4) Uani 1 1 d D U . . .
H78A H -0.269493 0.194551 0.850528 0.114 Uiso 1 1 calc R U . . .
H78B H -0.350124 0.142452 0.860634 0.114 Uiso 1 1 calc R U . . .
C79 C -0.2735(13) 0.0766(10) 0.8262(7) 0.105(5) Uani 1 1 d D U . . .
H79A H -0.241192 0.085238 0.795613 0.126 Uiso 1 1 calc R U . . .
H79B H -0.319043 0.033659 0.809353 0.126 Uiso 1 1 calc R U . . .
C80 C -0.2147(15) 0.0495(12) 0.8853(7) 0.130(7) Uani 1 1 d D U . . .
H80A H -0.167999 0.090547 0.901731 0.195 Uiso 1 1 calc R U . . .
H80B H -0.192229 0.001234 0.876376 0.195 Uiso 1 1 calc R U . . .
H80C H -0.246133 0.039166 0.915677 0.195 Uiso 1 1 calc R U . . .
C81 C -0.4703(10) 0.2336(9) 0.8105(7) 0.084(3) Uani 1 1 d D U . . .
H81A H -0.495069 0.283540 0.812669 0.101 Uiso 1 1 calc R U . . .
H81B H -0.435713 0.223797 0.852652 0.101 Uiso 1 1 calc R U . . .
C82 C -0.5422(11) 0.1676(10) 0.7910(8) 0.105(4) Uani 1 1 d D U . . .
H82A H -0.579315 0.178488 0.750031 0.126 Uiso 1 1 calc R U . . .
H82B H -0.518305 0.117592 0.787147 0.126 Uiso 1 1 calc R U . . .
C83 C -0.5946(12) 0.1581(12) 0.8364(8) 0.116(5) Uani 1 1 d D U . . .
H83A H -0.646118 0.122213 0.817354 0.140 Uiso 1 1 calc R U . . .
H83B H -0.612625 0.209880 0.843804 0.140 Uiso 1 1 calc R U . . .
C84 C -0.5494(15) 0.1263(13) 0.8983(10) 0.136(7) Uani 1 1 d D U . . .
H84A H -0.539178 0.071739 0.892389 0.204 Uiso 1 1 calc R U . . .
H84B H -0.584535 0.128519 0.926475 0.204 Uiso 1 1 calc R U . . .
H84C H -0.495344 0.158288 0.915779 0.204 Uiso 1 1 calc R U . . .
C85 C -0.3526(10) 0.3167(10) 0.7960(7) 0.089(3) Uani 1 1 d D U . . .
H85A H -0.322366 0.308160 0.839508 0.106 Uiso 1 1 calc R U . . .
H85B H -0.385434 0.362063 0.795566 0.106 Uiso 1 1 calc R U . . .
C86 C -0.2876(11) 0.3370(10) 0.7607(8) 0.099(4) Uani 1 1 d D U . . .
H86A H -0.316840 0.352131 0.718559 0.118 Uiso 1 1 calc R U . . .
H86B H -0.258465 0.290191 0.757179 0.118 Uiso 1 1 calc R U . . .
C87 C -0.2225(11) 0.4046(11) 0.7932(9) 0.111(5) Uani 1 1 d D U . . .
H87A H -0.252203 0.451463 0.795799 0.134 Uiso 1 1 calc R U . . .
H87B H -0.195377 0.389829 0.835887 0.134 Uiso 1 1 calc R U . . .
C88 C -0.1539(14) 0.4266(14) 0.7613(11) 0.140(7) Uani 1 1 d D U . . .
H88A H -0.180204 0.433569 0.717440 0.210 Uiso 1 1 calc R U . . .
H88B H -0.116758 0.384506 0.766045 0.210 Uiso 1 1 calc R U . . .
H88C H -0.120764 0.475643 0.780119 0.210 Uiso 1 1 calc R U . . .
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'
S S 0.2924 0.4247 '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
O5 Mo1 O4 72.4(2) 2_667 . ?
O6 Mo1 O4 81.3(2) 2_667 . ?
O6 Mo1 O5 70.9(2) 2_667 2_667 ?
O12 Mo1 O4 70.3(2) . . ?
O12 Mo1 O5 82.0(2) . 2_667 ?
O12 Mo1 O6 145.6(2) . 2_667 ?
O13 Mo1 O4 92.7(3) . . ?
O13 Mo1 O5 162.5(3) . 2_667 ?
O13 Mo1 O6 98.4(3) . 2_667 ?
O13 Mo1 O12 101.9(3) . . ?
O14 Mo1 O4 161.2(3) . . ?
O14 Mo1 O5 91.2(3) . 2_667 ?
O14 Mo1 O6 102.6(3) . 2_667 ?
O14 Mo1 O12 98.8(3) . . ?
O14 Mo1 O13 104.8(3) . . ?
O4 Mo2 O3 71.2(2) . 2_667 ?
O9 Mo2 O3 71.7(2) . 2_667 ?
O9 Mo2 O4 81.8(2) . . ?
O9 Mo2 O12 146.2(2) . . ?
O10 Mo2 O3 92.9(3) . 2_667 ?
O10 Mo2 O4 161.8(3) . . ?
O10 Mo2 O9 102.0(3) . . ?
O10 Mo2 O11 105.0(4) . . ?
O10 Mo2 O12 98.1(3) . . ?
O11 Mo2 O3 160.9(3) . 2_667 ?
O11 Mo2 O4 92.0(3) . . ?
O11 Mo2 O9 97.6(3) . . ?
O11 Mo2 O12 103.2(3) . . ?
O12 Mo2 O3 80.4(2) . 2_667 ?
O12 Mo2 O4 71.2(2) . . ?
O5 Mo3 O3 70.7(2) . 2_667 ?
O6 Mo3 O3 80.7(2) . 2_667 ?
O6 Mo3 O5 71.2(2) . . ?
O6 Mo3 O9 144.7(2) . . ?
O7 Mo3 O3 162.5(3) . 2_667 ?
O7 Mo3 O5 93.9(3) . . ?
O7 Mo3 O6 102.7(3) . . ?
O7 Mo3 O8 105.2(4) . . ?
O7 Mo3 O9 99.3(3) . . ?
O8 Mo3 O3 91.1(3) . 2_667 ?
O8 Mo3 O5 160.1(3) . . ?
O8 Mo3 O6 98.7(3) . . ?
O8 Mo3 O9 101.7(3) . . ?
O9 Mo3 O3 70.5(2) . 2_667 ?
O9 Mo3 O5 80.2(2) . . ?
O3 Mn1 O3 180.0 . 2_667 ?
O3 Mn1 O4 86.8(2) 2_667 . ?
O3 Mn1 O4 86.8(2) . 2_667 ?
O3 Mn1 O4 93.2(2) . . ?
O3 Mn1 O4 93.2(2) 2_667 2_667 ?
O3 Mn1 O5 87.6(2) . 2_667 ?
O3 Mn1 O5 92.4(2) 2_667 2_667 ?
O3 Mn1 O5 92.4(2) . . ?
O3 Mn1 O5 87.6(2) 2_667 . ?
O4 Mn1 O4 180.0 2_667 . ?
O4 Mn1 O5 92.3(2) 2_667 2_667 ?
O4 Mn1 O5 92.3(2) . . ?
O4 Mn1 O5 87.7(2) 2_667 . ?
O4 Mn1 O5 87.7(2) . 2_667 ?
O5 Mn1 O5 180.0 2_667 . ?
C13 O1 H1 109.5 . . ?
Mo2 O3 Mo3 89.86(19) 2_667 2_667 ?
Mn1 O3 Mo2 101.2(2) . 2_667 ?
Mn1 O3 Mo3 101.0(2) . 2_667 ?
C24 O3 Mo2 122.5(5) . 2_667 ?
C24 O3 Mo3 121.3(5) . 2_667 ?
C24 O3 Mn1 116.0(5) . . ?
Mo2 O4 Mo1 91.4(2) . . ?
Mn1 O4 Mo1 99.9(2) . . ?
Mn1 O4 Mo2 100.8(2) . . ?
C23 O4 Mo1 122.2(5) . . ?
C23 O4 Mo2 121.3(5) . . ?
C23 O4 Mn1 116.2(5) . . ?
Mo3 O5 Mo1 90.94(19) . 2_667 ?
Mn1 O5 Mo1 100.0(2) . 2_667 ?
Mn1 O5 Mo3 100.8(2) . . ?
C22 O5 Mo1 122.6(5) . 2_667 ?
C22 O5 Mo3 122.0(5) . . ?
C22 O5 Mn1 115.5(5) . . ?
Mo3 O6 Mo1 121.9(3) . 2_667 ?
Mo2 O9 Mo3 122.4(3) . . ?
Mo1 O12 Mo2 122.5(3) . . ?
C20 N2 C21 121.5(10) . . ?
O1 C13 C14 119.1(16) . . ?
O2 C13 O1 124.2(14) . . ?
O2 C13 C14 116.7(17) . . ?
C15 C14 C13 119.7(14) . . ?
C15 C14 C19 118.5(11) . . ?
C19 C14 C13 121.8(15) . . ?
C14 C15 H15 118.4 . . ?
C14 C15 C16 123.2(14) . . ?
C16 C15 H15 118.4 . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.6(15) . . ?
C17 C16 H16 120.7 . . ?
C16 C17 C18 120.8(12) . . ?
C16 C17 C20 117.8(12) . . ?
C18 C17 C20 121.4(12) . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.3(13) . . ?
C19 C18 H18 120.3 . . ?
C14 C19 C18 119.5(14) . . ?
C14 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
N2 C20 C17 121.8(12) . . ?
N2 C20 H20 119.1 . . ?
C17 C20 H20 119.1 . . ?
N2 C21 C22 113.1(7) . . ?
N2 C21 C23 104.9(7) . . ?
N2 C21 C24 101.1(7) . . ?
C23 C21 C22 112.6(8) . . ?
C24 C21 C22 111.1(7) . . ?
C24 C21 C23 113.3(8) . . ?
O5 C22 C21 113.8(7) . . ?
O5 C22 H22A 108.8 . . ?
O5 C22 H22B 108.8 . . ?
C21 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
O4 C23 C21 112.7(7) . . ?
O4 C23 H23A 109.1 . . ?
O4 C23 H23B 109.1 . . ?
C21 C23 H23A 109.1 . . ?
C21 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
O3 C24 C21 115.1(7) . . ?
O3 C24 H24A 108.5 . . ?
O3 C24 H24B 108.5 . . ?
C21 C24 H24A 108.5 . . ?
C21 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
O19 Mo4 O18 72.94(19) 2_456 . ?
O25 Mo4 O18 81.7(2) . . ?
O25 Mo4 O19 71.0(2) . 2_456 ?
O26 Mo4 O18 164.1(3) . . ?
O26 Mo4 O19 94.3(3) . 2_456 ?
O26 Mo4 O25 103.6(3) . . ?
O26 Mo4 O27 105.1(4) . . ?
O26 Mo4 O28 98.6(3) . . ?
O27 Mo4 O18 88.7(3) . . ?
O27 Mo4 O19 159.7(3) . 2_456 ?
O27 Mo4 O25 98.4(3) . . ?
O27 Mo4 O28 100.8(3) . . ?
O28 Mo4 O18 70.6(2) . . ?
O28 Mo4 O19 81.5(2) . 2_456 ?
O28 Mo4 O25 145.6(2) . . ?
O19 Mo5 O17 71.91(19) 2_456 . ?
O22 Mo5 O17 70.5(2) . . ?
O22 Mo5 O19 81.7(2) . 2_456 ?
O22 Mo5 O25 146.0(2) . . ?
O23 Mo5 O17 88.4(3) . . ?
O23 Mo5 O19 158.1(3) . 2_456 ?
O23 Mo5 O22 101.0(3) . . ?
O23 Mo5 O24 105.7(3) . . ?
O23 Mo5 O25 97.1(3) . . ?
O24 Mo5 O17 163.8(3) . . ?
O24 Mo5 O19 95.2(3) . 2_456 ?
O24 Mo5 O22 98.5(3) . . ?
O24 Mo5 O25 104.1(3) . . ?
O25 Mo5 O17 81.6(2) . . ?
O25 Mo5 O19 71.2(2) . 2_456 ?
O17 Mo6 O18 69.25(19) . 2_456 ?
O20 Mo6 O17 93.4(3) . . ?
O20 Mo6 O18 160.6(3) . 2_456 ?
O20 Mo6 O21 105.4(4) . . ?
O20 Mo6 O22 102.8(3) . . ?
O20 Mo6 O28 97.8(3) . 2_456 ?
O21 Mo6 O17 160.5(3) . . ?
O21 Mo6 O18 92.8(3) . 2_456 ?
O21 Mo6 O22 98.7(3) . . ?
O21 Mo6 O28 102.3(3) . 2_456 ?
O22 Mo6 O17 71.6(2) . . ?
O22 Mo6 O18 80.4(2) . 2_456 ?
O22 Mo6 O28 145.4(2) . 2_456 ?
O28 Mo6 O17 79.7(2) 2_456 . ?
O28 Mo6 O18 71.4(2) 2_456 2_456 ?
O17 Mn2 O17 180.0 . 2_456 ?
O17 Mn2 O18 92.0(2) . . ?
O17 Mn2 O18 88.0(2) . 2_456 ?
O17 Mn2 O18 88.0(2) 2_456 . ?
O17 Mn2 O18 92.0(2) 2_456 2_456 ?
O17 Mn2 O19 93.4(2) . . ?
O17 Mn2 O19 93.4(2) 2_456 2_456 ?
O17 Mn2 O19 86.6(2) 2_456 . ?
O17 Mn2 O19 86.6(2) . 2_456 ?
O18 Mn2 O18 180.0(2) . 2_456 ?
O18 Mn2 O19 92.8(2) . . ?
O18 Mn2 O19 87.2(2) . 2_456 ?
O18 Mn2 O19 92.8(2) 2_456 2_456 ?
O18 Mn2 O19 87.2(2) 2_456 . ?
O19 Mn2 O19 180.0 . 2_456 ?
C1 O15 H15A 109.5 . . ?
Mo6 O17 Mo5 89.69(19) . . ?
Mn2 O17 Mo5 102.1(2) . . ?
Mn2 O17 Mo6 101.9(2) . . ?
C10 O17 Mo5 123.1(5) . . ?
C10 O17 Mo6 118.7(5) . . ?
C10 O17 Mn2 116.5(5) . . ?
Mo6 O18 Mo4 89.56(18) 2_456 . ?
Mn2 O18 Mo4 100.9(2) . . ?
Mn2 O18 Mo6 100.8(2) . 2_456 ?
C11 O18 Mo4 123.6(5) . . ?
C11 O18 Mo6 119.5(5) . 2_456 ?
C11 O18 Mn2 117.1(5) . . ?
Mo5 O19 Mo4 93.2(2) 2_456 2_456 ?
Mn2 O19 Mo4 98.9(2) . 2_456 ?
Mn2 O19 Mo5 99.4(2) . 2_456 ?
C12 O19 Mo4 124.2(5) . 2_456 ?
C12 O19 Mo5 122.9(5) . 2_456 ?
C12 O19 Mn2 113.1(5) . . ?
Mo6 O22 Mo5 122.1(3) . . ?
Mo4 O25 Mo5 121.3(3) . . ?
Mo4 O28 Mo6 122.3(3) . 2_456 ?
C8 N1 C9 121.1(8) . . ?
C57 N5 C69 111.0(10) . . ?
C61 N5 C57 109.6(10) . . ?
C61 N5 C65 113.6(10) . . ?
C61 N5 C69 107.7(10) . . ?
C65 N5 C57 108.4(9) . . ?
C65 N5 C69 106.5(10) . . ?
O15 C1 C2 113.3(9) . . ?
O16 C1 O15 126.6(9) . . ?
O16 C1 C2 120.0(10) . . ?
C3 C2 C1 120.1(9) . . ?
C7 C2 C1 121.2(9) . . ?
C7 C2 C3 118.8(9) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(10) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.1(11) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 118.8(9) . . ?
C4 C5 C8 120.6(10) . . ?
C6 C5 C8 120.6(9) . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.3(10) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 120.5(11) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
N1 C8 C5 120.0(10) . . ?
N1 C8 H8 120.0 . . ?
C5 C8 H8 120.0 . . ?
N1 C9 C10 101.5(7) . . ?
N1 C9 C11 112.2(7) . . ?
N1 C9 C12 106.3(7) . . ?
C11 C9 C10 111.5(7) . . ?
C11 C9 C12 112.8(7) . . ?
C12 C9 C10 112.0(7) . . ?
O17 C10 C9 115.6(7) . . ?
O17 C10 H10 122.2 . . ?
C9 C10 H10 122.2 . . ?
O18 C11 C9 113.5(7) . . ?
O18 C11 H11A 108.9 . . ?
O18 C11 H11B 108.9 . . ?
C9 C11 H11A 108.9 . . ?
C9 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
O19 C12 C9 114.2(7) . . ?
O19 C12 H12A 108.7 . . ?
O19 C12 H12B 108.7 . . ?
C9 C12 H12A 108.7 . . ?
C9 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
N5 C57 H57A 108.3 . . ?
N5 C57 H57B 108.3 . . ?
H57A C57 H57B 107.4 . . ?
C58 C57 N5 115.8(11) . . ?
C58 C57 H57A 108.3 . . ?
C58 C57 H57B 108.3 . . ?
C57 C58 H58A 109.8 . . ?
C57 C58 H58B 109.8 . . ?
C57 C58 C59 109.3(11) . . ?
H58A C58 H58B 108.3 . . ?
C59 C58 H58A 109.8 . . ?
C59 C58 H58B 109.8 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 108.1 . . ?
C60 C59 C58 110.6(13) . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N5 C61 H61A 108.0 . . ?
N5 C61 H61B 108.0 . . ?
N5 C61 C62 117.3(10) . . ?
H61A C61 H61B 107.2 . . ?
C62 C61 H61A 108.0 . . ?
C62 C61 H61B 108.0 . . ?
C61 C62 H62A 109.8 . . ?
C61 C62 H62B 109.8 . . ?
C61 C62 C63 109.6(11) . . ?
H62A C62 H62B 108.2 . . ?
C63 C62 H62A 109.8 . . ?
C63 C62 H62B 109.8 . . ?
C62 C63 H63A 108.8 . . ?
C62 C63 H63B 108.8 . . ?
H63A C63 H63B 107.7 . . ?
C64 C63 C62 113.7(14) . . ?
C64 C63 H63A 108.8 . . ?
C64 C63 H63B 108.8 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N5 C65 H65A 108.3 . . ?
N5 C65 H65B 108.3 . . ?
N5 C65 C66 115.8(10) . . ?
H65A C65 H65B 107.4 . . ?
C66 C65 H65A 108.3 . . ?
C66 C65 H65B 108.3 . . ?
C65 C66 H66A 109.9 . . ?
C65 C66 H66B 109.9 . . ?
C65 C66 C67 108.7(11) . . ?
H66A C66 H66B 108.3 . . ?
C67 C66 H66A 109.9 . . ?
C67 C66 H66B 109.9 . . ?
C66 C67 H67A 109.9 . . ?
C66 C67 H67B 109.9 . . ?
H67A C67 H67B 108.3 . . ?
C68 C67 C66 108.9(14) . . ?
C68 C67 H67A 109.9 . . ?
C68 C67 H67B 109.9 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N5 C69 H69A 108.5 . . ?
N5 C69 H69B 108.5 . . ?
H69A C69 H69B 107.5 . . ?
C70 C69 N5 114.9(11) . . ?
C70 C69 H69A 108.5 . . ?
C70 C69 H69B 108.5 . . ?
C69 C70 H70A 110.7 . . ?
C69 C70 H70B 110.7 . . ?
C69 C70 C71 105.4(13) . . ?
H70A C70 H70B 108.8 . . ?
C71 C70 H70A 110.7 . . ?
C71 C70 H70B 110.7 . . ?
C70 C71 H71 121.8 . . ?
C70 C71 H71A 125.1 . . ?
C70 C71 C72A 110(2) . . ?
C72 C71 C70 116(2) . . ?
C72 C71 H71 121.8 . . ?
C72A C71 H71A 125.1 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
H91D C91 H91E 109.5 . . ?
H91D C91 H91F 109.5 . . ?
H91E C91 H91F 109.5 . . ?
S2 C91 H91A 109.5 . . ?
S2 C91 H91B 109.4 . . ?
S2 C91 H91C 109.6 . . ?
S2A C91 H91D 109.5 . . ?
S2A C91 H91E 109.4 . . ?
S2A C91 H91F 109.6 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
H92D C92 H92E 109.5 . . ?
H92D C92 H92F 109.5 . . ?
H92E C92 H92F 109.5 . . ?
S2 C92 H92A 109.0 . . ?
S2 C92 H92B 110.2 . . ?
S2 C92 H92C 109.2 . . ?
S2A C92 H92D 112.8 . . ?
S2A C92 H92E 109.9 . . ?
S2A C92 H92F 105.7 . . ?
C92 S2 C91 106.9(10) . . ?
C92 S2 O29A 110.1(11) . . ?
O29A S2 C91 101.9(10) . . ?
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 . . ?
C92 S2A C91 97.1(16) . . ?
O29A S2A C91 103.8(17) . . ?
O29A S2A C92 115.1(18) . . ?
C71 C72A H72D 109.5 . . ?
C71 C72A H72E 109.5 . . ?
C71 C72A H72F 109.5 . . ?
H72D C72A H72E 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
O30 S1 C89 107.4(10) . . ?
O30 S1 C90 107.5(9) . . ?
C90 S1 C89 92.9(11) . . ?
S1 C89 H89A 109.5 . . ?
S1 C89 H89B 109.5 . . ?
S1 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
S1 C90 H90A 109.5 . . ?
S1 C90 H90B 109.5 . . ?
S1 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C25 N3 C29 106.8(8) . . ?
C25 N3 C33 113.1(9) . . ?
C25 N3 C37 112.1(9) . . ?
C29 N3 C37 109.3(8) . . ?
C33 N3 C29 110.4(9) . . ?
C33 N3 C37 105.2(7) . . ?
N3 C25 H25A 108.7 . . ?
N3 C25 H25B 108.7 . . ?
N3 C25 C26 114.4(9) . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C25 C26 H26A 109.9 . . ?
C25 C26 H26B 109.9 . . ?
C25 C26 C27 108.9(10) . . ?
H26A C26 H26B 108.3 . . ?
C27 C26 H26A 109.9 . . ?
C27 C26 H26B 109.9 . . ?
C26 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 C26 111.1(12) . . ?
C28 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 H29A 108.5 . . ?
N3 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 N3 115.1(9) . . ?
C30 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
C29 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C31 C30 C29 110.0(11) . . ?
C31 C30 H30A 109.7 . . ?
C31 C30 H30B 109.7 . . ?
C30 C31 H31A 109.8 . . ?
C30 C31 H31B 109.8 . . ?
H31A C31 H31B 108.2 . . ?
C32 C31 C30 109.4(14) . . ?
C32 C31 H31A 109.8 . . ?
C32 C31 H31B 109.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 H33A 108.4 . . ?
N3 C33 H33B 108.4 . . ?
N3 C33 C34 115.5(9) . . ?
H33A C33 H33B 107.5 . . ?
C34 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
C33 C34 H34A 109.1 . . ?
C33 C34 H34B 109.1 . . ?
H34A C34 H34B 107.9 . . ?
C35 C34 C33 112.3(10) . . ?
C35 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
C34 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
C34 C35 C36 112.8(13) . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 H37A 108.3 . . ?
N3 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?
C38 C37 N3 116.1(8) . . ?
C38 C37 H37A 108.3 . . ?
C38 C37 H37B 108.3 . . ?
C37 C38 H38A 110.2 . . ?
C37 C38 H38B 110.2 . . ?
C37 C38 C39 107.5(9) . . ?
H38A C38 H38B 108.5 . . ?
C39 C38 H38A 110.2 . . ?
C39 C38 H38B 110.2 . . ?
C38 C39 H39A 109.0 . . ?
C38 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 C38 112.7(11) . . ?
C40 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C45 N4 C41 110.4(9) . . ?
C45 N4 C53 106.4(7) . . ?
C49 N4 C41 106.9(7) . . ?
C49 N4 C45 111.2(10) . . ?
C49 N4 C53 112.1(10) . . ?
C53 N4 C41 109.9(9) . . ?
N4 C41 H41A 108.5 . . ?
N4 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?
C42 C41 N4 115.3(8) . . ?
C42 C41 H41A 108.5 . . ?
C42 C41 H41B 108.5 . . ?
C41 C42 H42A 109.8 . . ?
C41 C42 H42B 109.8 . . ?
C41 C42 C43 109.3(8) . . ?
H42A C42 H42B 108.3 . . ?
C43 C42 H42A 109.8 . . ?
C43 C42 H42B 109.8 . . ?
C42 C43 H43A 109.0 . . ?
C42 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
C44 C43 C42 112.7(10) . . ?
C44 C43 H43A 109.0 . . ?
C44 C43 H43B 109.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N4 C45 H45A 108.9 . . ?
N4 C45 H45B 108.9 . . ?
N4 C45 C46 113.2(9) . . ?
H45A C45 H45B 107.8 . . ?
C46 C45 H45A 108.9 . . ?
C46 C45 H45B 108.9 . . ?
C45 C46 H46A 109.8 . . ?
C45 C46 H46B 109.8 . . ?
C45 C46 C47 109.3(10) . . ?
H46A C46 H46B 108.3 . . ?
C47 C46 H46A 109.8 . . ?
C47 C46 H46B 109.8 . . ?
C46 C47 H47A 109.3 . . ?
C46 C47 H47B 109.3 . . ?
C46 C47 C48 111.8(13) . . ?
H47A C47 H47B 107.9 . . ?
C48 C47 H47A 109.3 . . ?
C48 C47 H47B 109.3 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N4 C49 H49A 108.3 . . ?
N4 C49 H49B 108.3 . . ?
N4 C49 C50 116.0(8) . . ?
H49A C49 H49B 107.4 . . ?
C50 C49 H49A 108.3 . . ?
C50 C49 H49B 108.3 . . ?
C49 C50 H50A 109.6 . . ?
C49 C50 H50B 109.6 . . ?
H50A C50 H50B 108.1 . . ?
C51 C50 C49 110.2(10) . . ?
C51 C50 H50A 109.6 . . ?
C51 C50 H50B 109.6 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 C52 110.9(14) . . ?
H51A C51 H51B 108.1 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N4 C53 H53A 108.7 . . ?
N4 C53 H53B 108.7 . . ?
N4 C53 C54 114.4(8) . . ?
H53A C53 H53B 107.6 . . ?
C54 C53 H53A 108.7 . . ?
C54 C53 H53B 108.7 . . ?
C53 C54 H54A 109.8 . . ?
C53 C54 H54B 109.8 . . ?
H54A C54 H54B 108.3 . . ?
C55 C54 C53 109.3(9) . . ?
C55 C54 H54A 109.8 . . ?
C55 C54 H54B 109.8 . . ?
C54 C55 H55A 108.4 . . ?
C54 C55 H55B 108.4 . . ?
H55A C55 H55B 107.5 . . ?
C56 C55 C54 115.4(12) . . ?
C56 C55 H55A 108.4 . . ?
C56 C55 H55B 108.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C77 N6 C73 106.0(8) . . ?
C77 N6 C85 111.4(13) . . ?
C81 N6 C73 112.8(13) . . ?
C81 N6 C77 111.4(13) . . ?
C81 N6 C85 106.0(9) . . ?
C85 N6 C73 109.4(13) . . ?
N6 C73 H73A 109.0 . . ?
N6 C73 H73B 109.0 . . ?
N6 C73 C74 112.7(10) . . ?
H73A C73 H73B 107.8 . . ?
C74 C73 H73A 109.0 . . ?
C74 C73 H73B 109.0 . . ?
C73 C74 H74A 110.1 . . ?
C73 C74 H74B 110.1 . . ?
H74A C74 H74B 108.4 . . ?
C75 C74 C73 108.2(11) . . ?
C75 C74 H74A 110.1 . . ?
C75 C74 H74B 110.1 . . ?
C74 C75 H75A 109.4 . . ?
C74 C75 H75B 109.4 . . ?
C74 C75 C76 111.3(14) . . ?
H75A C75 H75B 108.0 . . ?
C76 C75 H75A 109.4 . . ?
C76 C75 H75B 109.4 . . ?
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 . . ?
N6 C77 H77A 108.8 . . ?
N6 C77 H77B 108.8 . . ?
N6 C77 C78 114.0(10) . . ?
H77A C77 H77B 107.7 . . ?
C78 C77 H77A 108.8 . . ?
C78 C77 H77B 108.8 . . ?
C77 C78 H78A 109.9 . . ?
C77 C78 H78B 109.9 . . ?
H78A C78 H78B 108.3 . . ?
C79 C78 C77 109.1(11) . . ?
C79 C78 H78A 109.9 . . ?
C79 C78 H78B 109.9 . . ?
C78 C79 H79A 108.4 . . ?
C78 C79 H79B 108.4 . . ?
C78 C79 C80 115.6(13) . . ?
H79A C79 H79B 107.4 . . ?
C80 C79 H79A 108.4 . . ?
C80 C79 H79B 108.4 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N6 C81 H81A 108.3 . . ?
N6 C81 H81B 108.3 . . ?
N6 C81 C82 116.1(11) . . ?
H81A C81 H81B 107.4 . . ?
C82 C81 H81A 108.3 . . ?
C82 C81 H81B 108.3 . . ?
C81 C82 H82A 109.0 . . ?
C81 C82 H82B 109.0 . . ?
H82A C82 H82B 107.8 . . ?
C83 C82 C81 112.7(13) . . ?
C83 C82 H82A 109.0 . . ?
C83 C82 H82B 109.0 . . ?
C82 C83 H83A 108.6 . . ?
C82 C83 H83B 108.6 . . ?
C82 C83 C84 114.7(19) . . ?
H83A C83 H83B 107.6 . . ?
C84 C83 H83A 108.6 . . ?
C84 C83 H83B 108.6 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N6 C85 H85A 108.8 . . ?
N6 C85 H85B 108.8 . . ?
N6 C85 C86 114.0(10) . . ?
H85A C85 H85B 107.7 . . ?
C86 C85 H85A 108.8 . . ?
C86 C85 H85B 108.8 . . ?
C85 C86 H86A 109.4 . . ?
C85 C86 H86B 109.4 . . ?
C85 C86 C87 111.2(11) . . ?
H86A C86 H86B 108.0 . . ?
C87 C86 H86A 109.4 . . ?
C87 C86 H86B 109.4 . . ?
C86 C87 H87A 108.8 . . ?
C86 C87 H87B 108.8 . . ?
H87A C87 H87B 107.6 . . ?
C88 C87 C86 114.0(13) . . ?
C88 C87 H87A 108.8 . . ?
C88 C87 H87B 108.8 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
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 O4 2.365(6) . ?
Mo1 O5 2.353(6) 2_667 ?
Mo1 O6 1.922(6) 2_667 ?
Mo1 O12 1.907(6) . ?
Mo1 O13 1.701(6) . ?
Mo1 O14 1.700(7) . ?
Mo2 O3 2.355(6) 2_667 ?
Mo2 O4 2.319(6) . ?
Mo2 O9 1.914(6) . ?
Mo2 O10 1.695(6) . ?
Mo2 O11 1.696(7) . ?
Mo2 O12 1.916(6) . ?
Mo3 O3 2.402(6) 2_667 ?
Mo3 O5 2.349(6) . ?
Mo3 O6 1.912(6) . ?
Mo3 O7 1.693(7) . ?
Mo3 O8 1.700(7) . ?
Mo3 O9 1.920(6) . ?
Mn1 O3 1.951(6) . ?
Mn1 O3 1.951(6) 2_667 ?
Mn1 O4 2.005(6) 2_667 ?
Mn1 O4 2.005(6) . ?
Mn1 O5 2.019(6) 2_667 ?
Mn1 O5 2.019(6) . ?
O1 H1 0.8400 . ?
O1 C13 1.28(2) . ?
O2 C13 1.23(2) . ?
O3 C24 1.436(10) . ?
O4 C23 1.460(10) . ?
O5 C22 1.441(10) . ?
N2 C20 1.202(15) . ?
N2 C21 1.496(12) . ?
C13 C14 1.528(17) . ?
C14 C15 1.37(2) . ?
C14 C19 1.37(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.371(18) . ?
C16 H16 0.9500 . ?
C16 C17 1.365(19) . ?
C17 C18 1.379(19) . ?
C17 C20 1.516(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.421(16) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.551(12) . ?
C21 C23 1.534(13) . ?
C21 C24 1.528(13) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
Mo4 O18 2.400(6) . ?
Mo4 O19 2.315(6) 2_456 ?
Mo4 O25 1.924(6) . ?
Mo4 O26 1.693(6) . ?
Mo4 O27 1.704(7) . ?
Mo4 O28 1.913(6) . ?
Mo5 O17 2.402(6) . ?
Mo5 O19 2.305(6) 2_456 ?
Mo5 O22 1.926(6) . ?
Mo5 O23 1.692(7) . ?
Mo5 O24 1.697(6) . ?
Mo5 O25 1.927(6) . ?
Mo6 O17 2.362(6) . ?
Mo6 O18 2.362(5) 2_456 ?
Mo6 O20 1.690(6) . ?
Mo6 O21 1.705(7) . ?
Mo6 O22 1.913(6) . ?
Mo6 O28 1.916(6) 2_456 ?
Mn2 O17 1.914(5) . ?
Mn2 O17 1.914(5) 2_456 ?
Mn2 O18 1.949(5) . ?
Mn2 O18 1.949(5) 2_456 ?
Mn2 O19 2.112(6) . ?
Mn2 O19 2.112(6) 2_456 ?
O15 H15A 0.8400 . ?
O15 C1 1.287(13) . ?
O16 C1 1.219(13) . ?
O17 C10 1.407(10) . ?
O18 C11 1.433(10) . ?
O19 C12 1.440(10) . ?
N1 C8 1.237(13) . ?
N1 C9 1.463(10) . ?
N5 C57 1.540(16) . ?
N5 C61 1.475(16) . ?
N5 C65 1.495(16) . ?
N5 C69 1.564(17) . ?
C1 C2 1.505(13) . ?
C2 C3 1.387(15) . ?
C2 C7 1.375(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.362(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(15) . ?
C5 C6 1.379(15) . ?
C5 C8 1.500(13) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(14) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.551(12) . ?
C9 C11 1.525(12) . ?
C9 C12 1.539(12) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.533(9) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.540(9) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.530(10) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.529(9) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.531(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.514(10) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.523(9) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.534(9) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.517(10) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.520(9) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.526(9) . ?
C71 H71 0.9500 . ?
C71 H71A 0.9500 . ?
C71 C72 1.33(4) . ?
C71 C72A 1.527(10) . ?
C91 H91A 0.9798 . ?
C91 H91B 0.9801 . ?
C91 H91C 0.9801 . ?
C91 H91D 0.9801 . ?
C91 H91E 0.9801 . ?
C91 H91F 0.9800 . ?
C91 S2 1.768(18) . ?
C91 S2A 1.90(3) . ?
C92 H92A 0.9801 . ?
C92 H92B 0.9802 . ?
C92 H92C 0.9796 . ?
C92 H92D 0.9800 . ?
C92 H92E 0.9802 . ?
C92 H92F 0.9798 . ?
C92 S2 1.470(17) . ?
C92 S2A 1.57(3) . ?
S2 O29A 1.611(19) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
S2A O29A 1.42(3) . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 0.9800 . ?
S1 O30 1.482(11) . ?
S1 C89 1.75(2) . ?
S1 C90 1.681(19) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
N3 C25 1.510(14) . ?
N3 C29 1.532(14) . ?
N3 C33 1.516(14) . ?
N3 C37 1.534(13) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.525(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.526(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.526(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.524(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.522(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.521(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.524(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.516(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.523(10) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.520(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.525(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.519(9) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N4 C41 1.538(13) . ?
N4 C45 1.513(14) . ?
N4 C49 1.509(14) . ?
N4 C53 1.522(14) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.515(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.524(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.515(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.524(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.530(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.530(10) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.530(9) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.519(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.520(10) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.525(9) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.520(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.516(9) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
N6 C73 1.527(19) . ?
N6 C77 1.518(18) . ?
N6 C81 1.485(18) . ?
N6 C85 1.520(18) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.527(9) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.520(9) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.529(9) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.525(9) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.521(9) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.523(9) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.525(9) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.520(10) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.523(10) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.527(9) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.530(9) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.529(10) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 O4 C23 C21 -122.5(6) . . . . ?
Mo1 O5 C22 C21 121.9(7) 2_667 . . . ?
Mo2 O3 C24 C21 -125.2(7) 2_667 . . . ?
Mo2 O4 C23 C21 122.9(7) . . . . ?
Mo3 O3 C24 C21 122.2(7) 2_667 . . . ?
Mo3 O5 C22 C21 -123.1(7) . . . . ?
Mn1 O3 C24 C21 -0.7(10) . . . . ?
Mn1 O4 C23 C21 0.0(9) . . . . ?
Mn1 O5 C22 C21 -0.3(9) . . . . ?
O1 C13 C14 C15 168.4(14) . . . . ?
O1 C13 C14 C19 -14(2) . . . . ?
O2 C13 C14 C15 -14(2) . . . . ?
O2 C13 C14 C19 163.7(14) . . . . ?
N2 C21 C22 O5 -175.7(7) . . . . ?
N2 C21 C23 O4 171.6(7) . . . . ?
N2 C21 C24 O3 -175.1(7) . . . . ?
C13 C14 C15 C16 -179.0(13) . . . . ?
C13 C14 C19 C18 179.9(12) . . . . ?
C14 C15 C16 C17 -3(2) . . . . ?
C15 C14 C19 C18 -2.7(19) . . . . ?
C15 C16 C17 C18 1(2) . . . . ?
C15 C16 C17 C20 -178.0(13) . . . . ?
C16 C17 C18 C19 0(2) . . . . ?
C16 C17 C20 N2 -178.1(13) . . . . ?
C17 C18 C19 C14 1.1(19) . . . . ?
C18 C17 C20 N2 3(2) . . . . ?
C19 C14 C15 C16 4(2) . . . . ?
C20 N2 C21 C22 -36.6(14) . . . . ?
C20 N2 C21 C23 86.5(12) . . . . ?
C20 N2 C21 C24 -155.4(11) . . . . ?
C20 C17 C18 C19 178.7(11) . . . . ?
C21 N2 C20 C17 -176.2(10) . . . . ?
C22 C21 C23 O4 -65.0(9) . . . . ?
C22 C21 C24 O3 64.7(10) . . . . ?
C23 C21 C22 O5 65.6(10) . . . . ?
C23 C21 C24 O3 -63.4(10) . . . . ?
C24 C21 C22 O5 -62.8(10) . . . . ?
C24 C21 C23 O4 62.3(9) . . . . ?
Mo4 O18 C11 C9 -124.6(7) . . . . ?
Mo4 O19 C12 C9 118.6(7) 2_456 . . . ?
Mo5 O17 C10 C9 123.9(7) . . . . ?
Mo5 O19 C12 C9 -120.1(6) 2_456 . . . ?
Mo6 O17 C10 C9 -125.6(7) . . . . ?
Mo6 O18 C11 C9 124.0(6) 2_456 . . . ?
Mn2 O17 C10 C9 -3.3(10) . . . . ?
Mn2 O18 C11 C9 1.9(9) . . . . ?
Mn2 O19 C12 C9 -1.0(9) . . . . ?
O15 C1 C2 C3 -178.4(10) . . . . ?
O15 C1 C2 C7 1.1(15) . . . . ?
O16 C1 C2 C3 3.9(16) . . . . ?
O16 C1 C2 C7 -176.5(11) . . . . ?
N1 C9 C10 O17 -179.4(7) . . . . ?
N1 C9 C11 O18 172.2(7) . . . . ?
N1 C9 C12 O19 -171.4(7) . . . . ?
N5 C57 C58 C59 -170.1(13) . . . . ?
N5 C61 C62 C63 -173.8(13) . . . . ?
N5 C65 C66 C67 179.8(13) . . . . ?
N5 C69 C70 C71 -176.8(13) . . . . ?
C1 C2 C3 C4 178.0(10) . . . . ?
C1 C2 C7 C6 -178.6(10) . . . . ?
C2 C3 C4 C5 1.2(18) . . . . ?
C3 C2 C7 C6 0.9(17) . . . . ?
C3 C4 C5 C6 -0.1(18) . . . . ?
C3 C4 C5 C8 -179.0(11) . . . . ?
C4 C5 C6 C7 -0.6(18) . . . . ?
C4 C5 C8 N1 176.9(11) . . . . ?
C5 C6 C7 C2 0.1(18) . . . . ?
C6 C5 C8 N1 -2.0(17) . . . . ?
C7 C2 C3 C4 -1.6(17) . . . . ?
C8 N1 C9 C10 155.7(10) . . . . ?
C8 N1 C9 C11 36.6(13) . . . . ?
C8 N1 C9 C12 -87.1(11) . . . . ?
C8 C5 C6 C7 178.3(11) . . . . ?
C9 N1 C8 C5 -175.2(9) . . . . ?
C10 C9 C11 O18 59.1(10) . . . . ?
C10 C9 C12 O19 -61.4(9) . . . . ?
C11 C9 C10 O17 -59.8(10) . . . . ?
C11 C9 C12 O19 65.3(9) . . . . ?
C12 C9 C10 O17 67.7(10) . . . . ?
C12 C9 C11 O18 -67.9(9) . . . . ?
C57 N5 C61 C62 66.3(15) . . . . ?
C57 N5 C65 C66 -176.0(12) . . . . ?
C57 N5 C69 C70 46.0(16) . . . . ?
C57 C58 C59 C60 -178.9(15) . . . . ?
C61 N5 C57 C58 174.6(12) . . . . ?
C61 N5 C65 C66 -53.9(16) . . . . ?
C61 N5 C69 C70 -74.0(15) . . . . ?
C61 C62 C63 C64 -168.9(15) . . . . ?
C65 N5 C57 C58 -60.9(15) . . . . ?
C65 N5 C61 C62 -55.1(16) . . . . ?
C65 N5 C69 C70 163.8(12) . . . . ?
C65 C66 C67 C68 166.3(16) . . . . ?
C69 N5 C57 C58 55.7(16) . . . . ?
C69 N5 C61 C62 -172.8(12) . . . . ?
C69 N5 C65 C66 64.5(15) . . . . ?
C69 C70 C71 C72 79(3) . . . . ?
C69 C70 C71 C72A 177(2) . . . . ?
N3 C25 C26 C27 176.3(12) . . . . ?
N3 C29 C30 C31 -166.8(11) . . . . ?
N3 C33 C34 C35 176.8(12) . . . . ?
N3 C37 C38 C39 175.4(11) . . . . ?
C25 N3 C29 C30 -175.8(11) . . . . ?
C25 N3 C33 C34 -55.3(15) . . . . ?
C25 N3 C37 C38 58.3(13) . . . . ?
C25 C26 C27 C28 -179.9(14) . . . . ?
C29 N3 C25 C26 -176.4(11) . . . . ?
C29 N3 C33 C34 64.3(14) . . . . ?
C29 N3 C37 C38 -59.9(13) . . . . ?
C29 C30 C31 C32 79.0(19) . . . . ?
C33 N3 C25 C26 -54.8(14) . . . . ?
C33 N3 C29 C30 60.9(13) . . . . ?
C33 N3 C37 C38 -178.4(11) . . . . ?
C33 C34 C35 C36 66.5(19) . . . . ?
C37 N3 C25 C26 63.9(13) . . . . ?
C37 N3 C29 C30 -54.4(13) . . . . ?
C37 N3 C33 C34 -177.9(11) . . . . ?
C37 C38 C39 C40 179.4(14) . . . . ?
N4 C41 C42 C43 174.2(11) . . . . ?
N4 C45 C46 C47 179.5(12) . . . . ?
N4 C49 C50 C51 173.9(13) . . . . ?
N4 C53 C54 C55 175.7(12) . . . . ?
C41 N4 C45 C46 -55.5(13) . . . . ?
C41 N4 C49 C50 -179.5(12) . . . . ?
C41 N4 C53 C54 63.1(13) . . . . ?
C41 C42 C43 C44 -178.7(13) . . . . ?
C45 N4 C41 C42 -53.9(14) . . . . ?
C45 N4 C49 C50 59.9(15) . . . . ?
C45 N4 C53 C54 -177.4(11) . . . . ?
C45 C46 C47 C48 -178.4(15) . . . . ?
C49 N4 C41 C42 -174.9(12) . . . . ?
C49 N4 C45 C46 62.9(13) . . . . ?
C49 N4 C53 C54 -55.7(14) . . . . ?
C49 C50 C51 C52 -78.2(17) . . . . ?
C53 N4 C41 C42 63.2(13) . . . . ?
C53 N4 C45 C46 -174.8(11) . . . . ?
C53 N4 C49 C50 -59.0(15) . . . . ?
C53 C54 C55 C56 172.9(15) . . . . ?
N6 C73 C74 C75 177.4(15) . . . . ?
N6 C77 C78 C79 177.6(16) . . . . ?
N6 C81 C82 C83 177.1(17) . . . . ?
N6 C85 C86 C87 -173.6(17) . . . . ?
C73 N6 C77 C78 179.0(15) . . . . ?
C73 N6 C81 C82 56(2) . . . . ?
C73 N6 C85 C86 -58.7(19) . . . . ?
C73 C74 C75 C76 -179.2(17) . . . . ?
C77 N6 C73 C74 179.6(14) . . . . ?
C77 N6 C81 C82 -63(2) . . . . ?
C77 N6 C85 C86 58(2) . . . . ?
C77 C78 C79 C80 177.1(19) . . . . ?
C81 N6 C73 C74 57.5(18) . . . . ?
C81 N6 C77 C78 -57.9(19) . . . . ?
C81 N6 C85 C86 179.4(16) . . . . ?
C81 C82 C83 C84 -69(2) . . . . ?
C85 N6 C73 C74 -60.2(17) . . . . ?
C85 N6 C77 C78 60.2(19) . . . . ?
C85 N6 C81 C82 175.5(17) . . . . ?
C85 C86 C87 C88 178(2) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 458.0 114.0 '2.8 DMSO'
2 0.119 0.176 0.087 13.3 3.4 '0.1 DMSO'
3 0.500 0.500 0.500 45.0 0.0 '2 ?'
4 0.478 -0.011 0.817 7.2 1.1 ?
5 0.522 0.011 0.183 7.2 1.1 ?
6 0.881 0.824 0.913 13.3 3.5 '0.1 DMSO'
