# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 2041768'
loop_
_audit_author_name
_audit_author_address
'Kosuke Suzuki'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2020-11-01 deposited with the CCDC.	2020-12-09 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C108 H98 Mn4 Mo9 N3 O43 P5'
_chemical_formula_weight         3363.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.1432(3)
_cell_length_b                   18.3888(4)
_cell_length_c                   24.5710(6)
_cell_angle_alpha                94.772(2)
_cell_angle_beta                 109.004(2)
_cell_angle_gamma                106.661(2)
_cell_volume                     6480.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    25963
_cell_measurement_theta_min      2.4320
_cell_measurement_theta_max      30.8900

_exptl_crystal_description       Block
_exptl_crystal_colour            Crimson
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_F_000             3328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.355
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75621
_exptl_absorpt_correction_T_max  1.00000
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.729
_oxdiff_exptl_absorpt_empirical_full_max 1.512
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            90053
_diffrn_reflns_av_unetI/netI     0.1004
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.601
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             35641
_reflns_number_gt                23761
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0940P)²+27.3530P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         35641
_refine_ls_number_parameters     1555
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.0911
_refine_ls_wR_factor_ref         0.2609
_refine_ls_wR_factor_gt          0.2306
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
P0 P 0.33428(13) 0.30361(10) 0.72181(9) 0.0116(4) Uani 1 1 d . . . . .
P1 P 0.71869(16) 0.90321(12) 0.73377(10) 0.0192(4) Uani 1 1 d . . . . .
P2 P 0.93619(17) 0.27609(14) 0.88760(10) 0.0250(5) Uani 1 1 d . . . . .
P3 P 0.73237(14) 0.30757(11) 0.56178(9) 0.0138(4) Uani 1 1 d . . . . .
P4 P 0.08441(16) 0.31983(11) 0.32270(10) 0.0183(4) Uani 1 1 d . . . . .
Mn1 Mn 0.24793(9) 0.23397(7) 0.82108(5) 0.0168(2) Uani 1 1 d . . . . .
Mn2 Mn 0.43091(9) 0.20421(7) 0.81668(6) 0.0184(3) Uani 1 1 d . . . . .
Mn3 Mn 0.43996(9) 0.37349(7) 0.86589(6) 0.0176(3) Uani 1 1 d . . . . .
Mn4 Mn 0.40321(9) 0.24615(7) 0.91914(6) 0.0211(3) Uani 1 1 d . . . . .
Mo1 Mo 0.12632(5) 0.13960(4) 0.67111(3) 0.01707(15) Uani 1 1 d . . . . .
Mo2 Mo 0.32778(5) 0.11756(4) 0.66513(4) 0.02261(17) Uani 1 1 d . . . . .
Mo3 Mo 0.54718(5) 0.28160(4) 0.72388(3) 0.01684(15) Uani 1 1 d . . . . .
Mo4 Mo 0.54914(5) 0.46098(4) 0.77546(3) 0.01620(15) Uani 1 1 d . . . . .
Mo5 Mo 0.33327(5) 0.48812(4) 0.77603(3) 0.01649(15) Uani 1 1 d . . . . .
Mo6 Mo 0.13167(5) 0.33373(4) 0.72509(3) 0.01446(14) Uani 1 1 d . . . . .
Mo7 Mo 0.21272(5) 0.21562(4) 0.57107(3) 0.02080(16) Uani 1 1 d . . . . .
Mo8 Mo 0.44674(5) 0.38397(4) 0.62829(3) 0.01840(15) Uani 1 1 d . . . . .
Mo9 Mo 0.22706(5) 0.41470(4) 0.62909(3) 0.01681(15) Uani 1 1 d . . . . .
O1 O 0.1819(4) 0.1874(3) 0.8782(3) 0.0237(13) Uani 1 1 d . . . . .
O2 O 0.3125(5) 0.2026(4) 0.9548(3) 0.0300(15) Uani 1 1 d . . . . .
O3 O 0.4951(5) 0.1366(4) 0.8715(3) 0.0317(15) Uani 1 1 d . . . . .
O4 O 0.4677(5) 0.1760(4) 0.9508(3) 0.0286(14) Uani 1 1 d . . . . .
O5 O 0.5154(4) 0.4275(4) 0.9542(3) 0.0262(13) Uani 1 1 d . . . . .
O6 O 0.4805(4) 0.3203(4) 0.9919(3) 0.0274(14) Uani 1 1 d . . . . .
O7 O 0.3328(4) 0.1774(3) 0.8481(3) 0.0222(12) Uani 1 1 d . . . . .
O8 O 0.4859(4) 0.2879(3) 0.8833(3) 0.0201(12) Uani 1 1 d . . . . .
O9 O 0.3409(4) 0.3124(3) 0.8877(3) 0.0215(12) Uani 1 1 d . . . . .
O10 O 0.1824(4) 0.3016(3) 0.7925(2) 0.0177(11) Uani 1 1 d . . . . .
O11 O 0.1725(4) 0.1590(3) 0.7511(3) 0.0191(12) Uani 1 1 d . . . . .
O12 O 0.3625(4) 0.1282(3) 0.7463(3) 0.0222(13) Uani 1 1 d . . . . .
O13 O 0.5231(4) 0.2448(3) 0.7852(3) 0.0218(12) Uani 1 1 d . . . . .
O14 O 0.5349(4) 0.4232(3) 0.8388(3) 0.0195(12) Uani 1 1 d . . . . .
O15 O 0.3774(4) 0.4447(3) 0.8376(2) 0.0195(12) Uani 1 1 d . . . . .
O16 O 0.3553(4) 0.2853(3) 0.7830(2) 0.0172(11) Uani 1 1 d . . . . .
O17 O 0.0205(4) 0.0737(3) 0.6544(3) 0.0241(13) Uani 1 1 d . . . . .
O18 O 0.1964(4) 0.0796(3) 0.6616(3) 0.0223(13) Uani 1 1 d . . . . .
O19 O 0.3400(5) 0.0327(4) 0.6458(3) 0.0367(17) Uani 1 1 d . . . . .
O20 O 0.4373(4) 0.1894(3) 0.6730(3) 0.0213(12) Uani 1 1 d . . . . .
O21 O 0.6357(4) 0.2517(3) 0.7219(3) 0.0213(12) Uani 1 1 d . . . . .
O22 O 0.6066(4) 0.3837(3) 0.7629(2) 0.0176(11) Uani 1 1 d . . . . .
O23 O 0.6437(4) 0.5412(3) 0.8056(3) 0.0235(13) Uani 1 1 d . . . . .
O24 O 0.4500(4) 0.4973(3) 0.7632(3) 0.0182(12) Uani 1 1 d . . . . .
O25 O 0.3576(4) 0.5821(3) 0.8065(3) 0.0234(13) Uani 1 1 d . . . . .
O26 O 0.2089(4) 0.4432(3) 0.7652(2) 0.0175(11) Uani 1 1 d . . . . .
O27 O 0.0309(4) 0.3377(3) 0.7283(3) 0.0218(12) Uani 1 1 d . . . . .
O28 O 0.1002(4) 0.2388(3) 0.6793(2) 0.0194(12) Uani 1 1 d . . . . .
O29 O 0.2759(4) 0.2289(3) 0.6765(2) 0.0167(11) Uani 1 1 d . . . . .
O30 O 0.4264(4) 0.3412(3) 0.7143(2) 0.0154(11) Uani 1 1 d . . . . .
O31 O 0.2801(4) 0.3601(3) 0.7156(2) 0.0131(10) Uani 1 1 d . . . . .
O32 O 0.1143(4) 0.1590(3) 0.5921(2) 0.0184(12) Uani 1 1 d . . . . .
O33 O 0.2692(4) 0.1371(3) 0.5880(3) 0.0219(13) Uani 1 1 d . . . . .
O34 O 0.5192(4) 0.3199(3) 0.6504(2) 0.0171(11) Uani 1 1 d . . . . .
O35 O 0.5306(4) 0.4612(4) 0.6907(3) 0.0223(13) Uani 1 1 d . . . . .
O36 O 0.2900(4) 0.4976(3) 0.6920(2) 0.0184(12) Uani 1 1 d . . . . .
O37 O 0.1282(4) 0.3815(3) 0.6542(3) 0.0190(12) Uani 1 1 d . . . . .
O38 O 0.1651(4) 0.1938(4) 0.4969(3) 0.0237(13) Uani 1 1 d . . . . .
O39 O 0.3435(4) 0.2825(3) 0.5860(3) 0.0237(13) Uani 1 1 d . . . . .
O40 O 0.4761(4) 0.4145(3) 0.5719(3) 0.0225(13) Uani 1 1 d . . . . .
O41 O 0.3473(4) 0.4199(3) 0.6245(3) 0.0189(12) Uani 1 1 d . . . . .
O42 O 0.1842(4) 0.4565(3) 0.5728(3) 0.0205(12) Uani 1 1 d . . . . .
O43 O 0.1944(4) 0.3085(3) 0.5878(3) 0.0202(12) Uani 1 1 d . . . . .
N2 N 0.2262(18) 0.7274(16) 0.7604(12) 0.178(10) Uani 1 1 d . U . . .
N1 N 0.2622(9) 0.2520(8) 1.1165(5) 0.072(4) Uani 1 1 d . U . . .
C1 C 0.2248(6) 0.1815(5) 0.9301(4) 0.0262(19) Uani 1 1 d . . . . .
C2 C 0.1708(7) 0.1486(6) 0.9667(5) 0.039(3) Uani 1 1 d . . . . .
H2A H 0.1957 0.1121 0.9861 0.059 Uiso 1 1 calc R U . . .
H2B H 0.1068 0.1229 0.9420 0.059 Uiso 1 1 calc R U . . .
H2C H 0.1751 0.1896 0.9955 0.059 Uiso 1 1 calc R U . . .
C3 C 0.4994(8) 0.1352(6) 0.9224(4) 0.035(2) Uani 1 1 d . . . . .
C4 C 0.5451(10) 0.0830(8) 0.9561(6) 0.057(4) Uani 1 1 d . . . . .
H4A H 0.5195 0.0316 0.9329 0.085 Uiso 1 1 calc R U . . .
H4B H 0.5339 0.0819 0.9922 0.085 Uiso 1 1 calc R U . . .
H4C H 0.6107 0.1025 0.9647 0.085 Uiso 1 1 calc R U . . .
C5 C 0.5232(8) 0.3929(6) 0.9952(4) 0.035(2) Uani 1 1 d . . . . .
C6 C 0.5936(10) 0.4335(7) 1.0547(5) 0.058(4) Uani 1 1 d . . . . .
H6C H 0.5819 0.4038 1.0834 0.087 Uiso 1 1 calc R U . . .
H6B H 0.5894 0.4838 1.0639 0.087 Uiso 1 1 calc R U . . .
H6A H 0.6547 0.4389 1.0550 0.087 Uiso 1 1 calc R U . . .
C21 C 0.2428(11) 0.6992(11) 0.7231(9) 0.086(5) Uani 1 1 d . U . . .
C22 C 0.2665(9) 0.6619(8) 0.6773(7) 0.067(4) Uani 1 1 d . U . . .
H22A H 0.2105 0.6285 0.6467 0.101 Uiso 1 1 calc R U . . .
H22B H 0.3047 0.6319 0.6942 0.101 Uiso 1 1 calc R U . . .
H22C H 0.2996 0.7009 0.6612 0.101 Uiso 1 1 calc R U . . .
C11 C 0.3224(10) 0.2899(9) 1.1104(6) 0.061(4) Uani 1 1 d . U . . .
C12 C 0.4059(10) 0.3429(10) 1.1025(7) 0.078(5) Uani 1 1 d . U . . .
H12A H 0.4066 0.3254 1.0648 0.118 Uiso 1 1 calc R U . . .
H12B H 0.4613 0.3427 1.1327 0.118 Uiso 1 1 calc R U . . .
H12C H 0.4031 0.3945 1.1050 0.118 Uiso 1 1 calc R U . . .
C111 C 0.8356(6) 0.9201(5) 0.7828(4) 0.0229(18) Uani 1 1 d . . . . .
C112 C 0.8592(7) 0.8635(6) 0.8145(5) 0.035(2) Uani 1 1 d . . . . .
H112 H 0.8145 0.8161 0.8102 0.042 Uiso 1 1 calc R U . . .
C113 C 0.9510(8) 0.8803(7) 0.8524(5) 0.043(3) Uani 1 1 d . . . . .
H113 H 0.9672 0.8460 0.8762 0.051 Uiso 1 1 calc R U . . .
C114 C 1.0173(7) 0.9479(7) 0.8543(6) 0.044(3) Uani 1 1 d . . . . .
H114 H 1.0793 0.9565 0.8765 0.053 Uiso 1 1 calc R U . . .
C115 C 0.9940(7) 1.0030(6) 0.8242(5) 0.037(2) Uani 1 1 d . . . . .
H115 H 1.0398 1.0493 0.8277 0.045 Uiso 1 1 calc R U . . .
C116 C 0.9029(7) 0.9903(5) 0.7888(4) 0.030(2) Uani 1 1 d . . . . .
H116 H 0.8869 1.0283 0.7692 0.036 Uiso 1 1 calc R U . . .
C121 C 0.6437(6) 0.8120(5) 0.7380(4) 0.0184(16) Uani 1 1 d . . . . .
C122 C 0.6566(6) 0.7447(5) 0.7179(4) 0.0220(18) Uani 1 1 d . . . . .
H122 H 0.7007 0.7468 0.7008 0.026 Uiso 1 1 calc R U . . .
C123 C 0.6021(6) 0.6739(5) 0.7239(4) 0.0260(19) Uani 1 1 d . . . . .
H123 H 0.6113 0.6285 0.7119 0.031 Uiso 1 1 calc R U . . .
C124 C 0.5369(8) 0.6709(6) 0.7467(5) 0.038(2) Uani 1 1 d . . . . .
H124 H 0.5005 0.6232 0.7499 0.045 Uiso 1 1 calc R U . . .
C125 C 0.5226(8) 0.7382(6) 0.7659(5) 0.040(3) Uani 1 1 d . . . . .
H125 H 0.4762 0.7350 0.7811 0.048 Uiso 1 1 calc R U . . .
C126 C 0.5768(7) 0.8091(6) 0.7624(5) 0.032(2) Uani 1 1 d . . . . .
H126 H 0.5688 0.8543 0.7761 0.038 Uiso 1 1 calc R U . . .
C131 C 0.6802(6) 0.9795(4) 0.7551(4) 0.0199(17) Uani 1 1 d . . . . .
C132 C 0.7023(7) 1.0041(6) 0.8155(4) 0.033(2) Uani 1 1 d . . . . .
H132 H 0.7382 0.9828 0.8430 0.039 Uiso 1 1 calc R U . . .
C133 C 0.6699(8) 1.0603(6) 0.8334(5) 0.039(2) Uani 1 1 d . . . . .
H133 H 0.6846 1.0770 0.8732 0.047 Uiso 1 1 calc R U . . .
C134 C 0.6161(7) 1.0915(6) 0.7927(5) 0.035(2) Uani 1 1 d . . . . .
H134 H 0.5931 1.1281 0.8049 0.042 Uiso 1 1 calc R U . . .
C135 C 0.5968(8) 1.0686(6) 0.7345(5) 0.035(2) Uani 1 1 d . . . . .
H135 H 0.5618 1.0909 0.7073 0.042 Uiso 1 1 calc R U . . .
C136 C 0.6291(7) 1.0113(5) 0.7147(4) 0.029(2) Uani 1 1 d . . . . .
H136 H 0.6156 0.9959 0.6749 0.035 Uiso 1 1 calc R U . . .
C141 C 0.7130(6) 0.9009(5) 0.6595(4) 0.0214(18) Uani 1 1 d . . . . .
C142 C 0.6246(7) 0.8724(5) 0.6147(4) 0.0259(19) Uani 1 1 d . . . . .
H142 H 0.5716 0.8540 0.6237 0.031 Uiso 1 1 calc R U . . .
C143 C 0.6176(8) 0.8723(6) 0.5573(5) 0.037(2) Uani 1 1 d . . . . .
H143 H 0.5594 0.8542 0.5273 0.044 Uiso 1 1 calc R U . . .
C144 C 0.6980(8) 0.8992(6) 0.5434(4) 0.037(3) Uani 1 1 d . . . . .
H144 H 0.6927 0.8991 0.5045 0.044 Uiso 1 1 calc R U . . .
C145 C 0.7841(8) 0.9256(6) 0.5876(5) 0.036(2) Uani 1 1 d . . . . .
H145 H 0.8374 0.9428 0.5788 0.043 Uiso 1 1 calc R U . . .
C146 C 0.7913(7) 0.9266(5) 0.6457(4) 0.028(2) Uani 1 1 d . . . . .
H146 H 0.8496 0.9447 0.6756 0.034 Uiso 1 1 calc R U . . .
C211 C 1.0594(7) 0.3265(5) 0.9214(4) 0.028(2) Uani 1 1 d . . . . .
C212 C 1.1092(7) 0.3597(6) 0.8883(5) 0.034(2) Uani 1 1 d . . . . .
H212 H 1.0794 0.3558 0.8482 0.040 Uiso 1 1 calc R U . . .
C213 C 1.2036(8) 0.3987(6) 0.9150(5) 0.039(2) Uani 1 1 d . . . . .
H213 H 1.2380 0.4198 0.8928 0.046 Uiso 1 1 calc R U . . .
C214 C 1.2464(7) 0.4060(7) 0.9743(5) 0.040(3) Uani 1 1 d . . . . .
H214 H 1.3097 0.4332 0.9923 0.048 Uiso 1 1 calc R U . . .
C215 C 1.1962(8) 0.3732(7) 1.0078(5) 0.049(3) Uani 1 1 d . . . . .
H215 H 1.2261 0.3790 1.0481 0.059 Uiso 1 1 calc R U . . .
C216 C 1.1014(8) 0.3318(7) 0.9815(5) 0.040(2) Uani 1 1 d . . . . .
H216 H 1.0675 0.3087 1.0033 0.047 Uiso 1 1 calc R U . . .
C221 C 0.9045(8) 0.2014(7) 0.9268(4) 0.038(2) Uani 1 1 d . . . . .
C222 C 0.9192(8) 0.1319(6) 0.9152(5) 0.041(3) Uani 1 1 d . . . . .
H222 H 0.9423 0.1239 0.8859 0.049 Uiso 1 1 calc R U . . .
C223 C 0.8997(10) 0.0744(8) 0.9467(6) 0.056(3) Uani 1 1 d . . . . .
H223 H 0.9127 0.0291 0.9398 0.068 Uiso 1 1 calc R U . . .
C224 C 0.8605(10) 0.0841(8) 0.9889(6) 0.061(4) Uani 1 1 d . . . . .
H224 H 0.8443 0.0442 1.0084 0.074 Uiso 1 1 calc R U . . .
C225 C 0.8460(9) 0.1528(8) 1.0013(5) 0.049(3) Uani 1 1 d . . . . .
H225 H 0.8215 0.1601 1.0299 0.059 Uiso 1 1 calc R U . . .
C226 C 0.8689(8) 0.2123(7) 0.9703(5) 0.045(3) Uani 1 1 d . . . . .
H226 H 0.8601 0.2590 0.9790 0.054 Uiso 1 1 calc R U . . .
C231 C 0.8735(8) 0.3406(6) 0.8910(5) 0.039(3) Uani 1 1 d . . . . .
C232 C 0.9232(9) 0.4198(7) 0.9090(5) 0.042(3) Uani 1 1 d . . . . .
H232 H 0.9869 0.4396 0.9178 0.050 Uiso 1 1 calc R U . . .
C233 C 0.8699(11) 0.4677(8) 0.9132(5) 0.057(4) Uani 1 1 d . . . . .
H233 H 0.9008 0.5208 0.9255 0.069 Uiso 1 1 calc R U . . .
C234 C 0.7782(10) 0.4418(8) 0.9006(5) 0.061(4) Uani 1 1 d . . . . .
H234 H 0.7470 0.4763 0.9042 0.073 Uiso 1 1 calc R U . . .
C235 C 0.7292(9) 0.3623(8) 0.8819(5) 0.054(3) Uani 1 1 d . . . . .
H235 H 0.6653 0.3430 0.8722 0.065 Uiso 1 1 calc R U . . .
C236 C 0.7789(7) 0.3138(6) 0.8783(4) 0.035(2) Uani 1 1 d . . . . .
H236 H 0.7474 0.2608 0.8668 0.042 Uiso 1 1 calc R U . . .
C241 C 0.9088(6) 0.2313(5) 0.8135(4) 0.0255(19) Uani 1 1 d . . . . .
C242 C 0.8262(6) 0.2253(5) 0.7695(4) 0.028(2) Uani 1 1 d . . . . .
H242 H 0.7849 0.2468 0.7778 0.034 Uiso 1 1 calc R U . . .
C243 C 0.8055(7) 0.1876(6) 0.7140(4) 0.031(2) Uani 1 1 d . . . . .
H243 H 0.7504 0.1843 0.6844 0.037 Uiso 1 1 calc R U . . .
C244 C 0.8662(7) 0.1536(5) 0.7006(4) 0.031(2) Uani 1 1 d . . . . .
H244 H 0.8508 0.1265 0.6631 0.038 Uiso 1 1 calc R U . . .
C245 C 0.9503(6) 0.1617(5) 0.7454(4) 0.0238(19) Uani 1 1 d . . . . .
H245 H 0.9922 0.1413 0.7370 0.029 Uiso 1 1 calc R U . . .
C246 C 0.9722(6) 0.1989(5) 0.8011(4) 0.0260(19) Uani 1 1 d . . . . .
H246 H 1.0279 0.2031 0.8305 0.031 Uiso 1 1 calc R U . . .
C311 C 0.8278(5) 0.3006(4) 0.5419(3) 0.0144(14) Uani 1 1 d . U . . .
C312 C 0.8409(6) 0.3318(5) 0.4939(4) 0.0208(16) Uani 1 1 d . U . . .
H312 H 0.7995 0.3544 0.4723 0.025 Uiso 1 1 calc R U . . .
C313 C 0.9145(6) 0.3288(5) 0.4789(4) 0.0252(17) Uani 1 1 d . U . . .
H313 H 0.9244 0.3514 0.4481 0.030 Uiso 1 1 calc R U . . .
C314 C 0.9746(6) 0.2926(5) 0.5091(4) 0.0239(16) Uani 1 1 d . U . . .
H314 H 1.0242 0.2904 0.4984 0.029 Uiso 1 1 calc R U . . .
C315 C 0.9606(6) 0.2597(5) 0.5554(4) 0.0224(16) Uani 1 1 d . U . . .
H315 H 0.9997 0.2340 0.5750 0.027 Uiso 1 1 calc R U . . .
C316 C 0.8886(5) 0.2648(4) 0.5725(3) 0.0149(14) Uani 1 1 d . U . . .
H316 H 0.8808 0.2443 0.6046 0.018 Uiso 1 1 calc R U . . .
C321 C 0.6638(6) 0.2128(4) 0.5633(4) 0.0180(16) Uani 1 1 d . . . . .
C322 C 0.6776(6) 0.1477(5) 0.5423(4) 0.0256(19) Uani 1 1 d . . . . .
H322 H 0.7223 0.1521 0.5255 0.031 Uiso 1 1 calc R U . . .
C323 C 0.6255(6) 0.0758(5) 0.5460(4) 0.029(2) Uani 1 1 d . . . . .
H323 H 0.6365 0.0319 0.5327 0.034 Uiso 1 1 calc R U . . .
C324 C 0.5578(7) 0.0683(5) 0.5690(4) 0.030(2) Uani 1 1 d . . . . .
H324 H 0.5234 0.0194 0.5715 0.036 Uiso 1 1 calc R U . . .
C325 C 0.5402(6) 0.1318(5) 0.5884(4) 0.0233(18) Uani 1 1 d . . . . .
H325 H 0.4929 0.1264 0.6031 0.028 Uiso 1 1 calc R U . . .
C326 C 0.5944(5) 0.2053(5) 0.5860(4) 0.0185(16) Uani 1 1 d . . . . .
H326 H 0.5837 0.2491 0.5997 0.022 Uiso 1 1 calc R U . . .
C331 C 0.7722(5) 0.3689(4) 0.6326(4) 0.0158(15) Uani 1 1 d . . . . .
C332 C 0.8575(6) 0.3773(5) 0.6738(4) 0.0222(18) Uani 1 1 d . . . . .
H332 H 0.8977 0.3562 0.6637 0.027 Uiso 1 1 calc R U . . .
C333 C 0.8833(7) 0.4171(6) 0.7302(4) 0.028(2) Uani 1 1 d . . . . .
H333 H 0.9400 0.4212 0.7586 0.034 Uiso 1 1 calc R U . . .
C334 C 0.8243(6) 0.4511(5) 0.7447(4) 0.0232(18) Uani 1 1 d . . . . .
H334 H 0.8416 0.4790 0.7823 0.028 Uiso 1 1 calc R U . . .
C335 C 0.7404(7) 0.4425(5) 0.7023(4) 0.0235(18) Uani 1 1 d . . . . .
H335 H 0.7010 0.4653 0.7117 0.028 Uiso 1 1 calc R U . . .
C336 C 0.7124(6) 0.4014(4) 0.6465(4) 0.0175(16) Uani 1 1 d . . . . .
H336 H 0.6546 0.3955 0.6187 0.021 Uiso 1 1 calc R U . . .
C341 C 0.6662(5) 0.3470(4) 0.5063(4) 0.0163(15) Uani 1 1 d . . . . .
C342 C 0.6831(6) 0.4263(5) 0.5120(4) 0.0177(16) Uani 1 1 d . . . . .
H342 H 0.7218 0.4593 0.5476 0.021 Uiso 1 1 calc R U . . .
C343 C 0.6424(6) 0.4558(5) 0.4644(4) 0.0210(17) Uani 1 1 d . . . . .
H343 H 0.6534 0.5088 0.4682 0.025 Uiso 1 1 calc R U . . .
C344 C 0.5851(6) 0.4068(5) 0.4111(4) 0.0225(18) Uani 1 1 d . . . . .
H344 H 0.5580 0.4270 0.3791 0.027 Uiso 1 1 calc R U . . .
C345 C 0.5680(6) 0.3275(5) 0.4055(4) 0.0243(19) Uani 1 1 d . . . . .
H345 H 0.5298 0.2948 0.3696 0.029 Uiso 1 1 calc R U . . .
C346 C 0.6076(6) 0.2973(5) 0.4529(4) 0.0224(18) Uani 1 1 d . . . . .
H346 H 0.5955 0.2441 0.4493 0.027 Uiso 1 1 calc R U . . .
C411 C 0.0703(6) 0.3181(5) 0.2473(4) 0.0226(18) Uani 1 1 d . . . . .
C412 C -0.0202(7) 0.2913(5) 0.2066(4) 0.031(2) Uani 1 1 d . . . . .
H412 H -0.0700 0.2722 0.2186 0.037 Uiso 1 1 calc R U . . .
C413 C -0.0356(8) 0.2932(6) 0.1476(5) 0.042(3) Uani 1 1 d . . . . .
H413 H -0.0958 0.2767 0.1199 0.050 Uiso 1 1 calc R U . . .
C414 C 0.0405(8) 0.3203(6) 0.1306(5) 0.038(2) Uani 1 1 d . . . . .
H414 H 0.0302 0.3219 0.0913 0.046 Uiso 1 1 calc R U . . .
C415 C 0.1302(8) 0.3445(6) 0.1704(4) 0.033(2) Uani 1 1 d . . . . .
H415 H 0.1802 0.3612 0.1582 0.040 Uiso 1 1 calc R U . . .
C416 C 0.1445(7) 0.3435(5) 0.2295(4) 0.0248(19) Uani 1 1 d . . . . .
H416 H 0.2047 0.3601 0.2571 0.030 Uiso 1 1 calc R U . . .
C421 C 0.2023(6) 0.3335(5) 0.3676(4) 0.0190(14) Uani 1 1 d . U . . .
C422 C 0.2701(6) 0.4002(5) 0.3705(4) 0.0264(17) Uani 1 1 d . U . . .
H422 H 0.2547 0.4359 0.3479 0.032 Uiso 1 1 calc R U . . .
C423 C 0.3618(7) 0.4152(6) 0.4070(4) 0.0284(17) Uani 1 1 d . U . . .
H423 H 0.4078 0.4600 0.4081 0.034 Uiso 1 1 calc R U . . .
C424 C 0.3845(7) 0.3629(6) 0.4417(4) 0.0292(17) Uani 1 1 d . U . . .
H424 H 0.4457 0.3724 0.4660 0.035 Uiso 1 1 calc R U . . .
C425 C 0.3149(7) 0.2961(6) 0.4398(4) 0.0291(17) Uani 1 1 d . U . . .
H425 H 0.3300 0.2613 0.4635 0.035 Uiso 1 1 calc R U . . .
C426 C 0.2223(6) 0.2807(5) 0.4027(4) 0.0243(16) Uani 1 1 d . U . . .
H426 H 0.1757 0.2363 0.4017 0.029 Uiso 1 1 calc R U . . .
C431 C 0.0111(7) 0.2307(5) 0.3276(4) 0.0278(18) Uani 1 1 d . U . . .
C432 C -0.0456(10) 0.2309(6) 0.3599(6) 0.058(4) Uani 1 1 d . U . . .
H432 H -0.0458 0.2775 0.3778 0.069 Uiso 1 1 calc R U . . .
C433 C -0.1023(14) 0.1605(7) 0.3654(9) 0.101(7) Uani 1 1 d . U . . .
H433 H -0.1411 0.1599 0.3863 0.121 Uiso 1 1 calc R U . . .
C434 C -0.1000(12) 0.0935(7) 0.3399(7) 0.074(5) Uani 1 1 d . U . . .
H434 H -0.1366 0.0469 0.3446 0.089 Uiso 1 1 calc R U . . .
C435 C -0.0449(10) 0.0918(6) 0.3071(6) 0.054(3) Uani 1 1 d . U . . .
H435 H -0.0445 0.0449 0.2901 0.064 Uiso 1 1 calc R U . . .
C436 C 0.0094(8) 0.1611(5) 0.3001(5) 0.038(2) Uani 1 1 d . U . . .
H436 H 0.0448 0.1609 0.2769 0.045 Uiso 1 1 calc R U . . .
C441 C 0.0533(5) 0.3970(4) 0.3513(4) 0.0155(15) Uani 1 1 d . . . . .
C442 C -0.0103(6) 0.4252(5) 0.3142(4) 0.0266(19) Uani 1 1 d . . . . .
H442 H -0.0338 0.4068 0.2739 0.032 Uiso 1 1 calc R U . . .
C443 C -0.0390(7) 0.4812(5) 0.3374(4) 0.0261(19) Uani 1 1 d . . . . .
H443 H -0.0808 0.5008 0.3127 0.031 Uiso 1 1 calc R U . . .
C444 C -0.0050(6) 0.5070(5) 0.3973(4) 0.0241(19) Uani 1 1 d . . . . .
H444 H -0.0256 0.5430 0.4129 0.029 Uiso 1 1 calc R U . . .
C445 C 0.0593(6) 0.4801(5) 0.4341(4) 0.0220(17) Uani 1 1 d . . . . .
H445 H 0.0835 0.4994 0.4743 0.026 Uiso 1 1 calc R U . . .
C446 C 0.0881(6) 0.4241(5) 0.4113(4) 0.0212(17) Uani 1 1 d . . . . .
H446 H 0.1304 0.4050 0.4362 0.025 Uiso 1 1 calc R U . . .
N3 N -0.2250(15) 0.0783(13) 0.4659(10) 0.150(9) Uani 1 1 d D U . . .
C31 C -0.1611(14) 0.0612(11) 0.4840(10) 0.113(7) Uani 1 1 d D U . . .
C32 C -0.0787(14) 0.0383(12) 0.4878(9) 0.115(7) Uani 1 1 d D U . . .
H32C H -0.0906 0.0065 0.4512 0.172 Uiso 1 1 calc R U . . .
H32A H -0.0664 0.0097 0.5187 0.172 Uiso 1 1 calc R U . . .
H32B H -0.0258 0.0838 0.4958 0.172 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P0 O16 1.520(5) . ?
P0 O30 1.528(6) . ?
P0 O29 1.528(6) . ?
P0 O31 1.526(5) . ?
P1 C141 1.794(9) . ?
P1 C111 1.796(9) . ?
P1 C121 1.799(8) . ?
P1 C131 1.795(8) . ?
P2 C231 1.779(10) . ?
P2 C211 1.801(10) . ?
P2 C241 1.791(9) . ?
P2 C221 1.793(11) . ?
P3 C341 1.785(8) . ?
P3 C321 1.787(8) . ?
P3 C311 1.795(8) . ?
P3 C331 1.801(8) . ?
P4 C431 1.765(9) . ?
P4 C411 1.789(9) . ?
P4 C421 1.794(9) . ?
P4 C441 1.797(8) . ?
Mn1 O10 1.891(6) . ?
Mn1 O11 1.902(6) . ?
Mn1 O7 1.934(6) . ?
Mn1 O9 1.944(6) . ?
Mn1 O1 2.119(6) . ?
Mn1 O16 2.243(6) . ?
Mn1 Mn4 2.7918(18) . ?
Mn1 Mn3 3.1861(17) . ?
Mn1 Mn2 3.1879(17) . ?
Mn2 O13 1.892(6) . ?
Mn2 O12 1.906(6) . ?
Mn2 O8 1.920(6) . ?
Mn2 O7 1.938(6) . ?
Mn2 O3 2.131(6) . ?
Mn2 O16 2.234(5) . ?
Mn2 Mn4 2.7822(18) . ?
Mn2 Mn3 3.1891(17) . ?
Mn3 O14 1.895(6) . ?
Mn3 O15 1.915(6) . ?
Mn3 O9 1.932(6) . ?
Mn3 O8 1.944(6) . ?
Mn3 O5 2.099(6) . ?
Mn3 O16 2.238(6) . ?
Mn3 Mn4 2.7868(17) . ?
Mn4 O8 1.854(6) . ?
Mn4 O9 1.857(6) . ?
Mn4 O7 1.859(6) . ?
Mn4 O4 1.939(6) . ?
Mn4 O6 1.943(6) . ?
Mn4 O2 1.958(6) . ?
Mo1 O17 1.683(6) . ?
Mo1 O11 1.823(6) . ?
Mo1 O18 1.843(6) . ?
Mo1 O32 1.961(6) . ?
Mo1 O28 1.995(6) . ?
Mo1 O29 2.454(5) . ?
Mo2 O19 1.677(6) . ?
Mo2 O20 1.818(6) . ?
Mo2 O12 1.864(6) . ?
Mo2 O33 1.938(6) . ?
Mo2 O18 2.003(6) . ?
Mo2 O29 2.452(5) . ?
Mo3 O21 1.685(6) . ?
Mo3 O13 1.810(6) . ?
Mo3 O22 1.854(6) . ?
Mo3 O34 1.955(6) . ?
Mo3 O20 2.015(6) . ?
Mo3 O30 2.455(5) . ?
Mo4 O23 1.687(6) . ?
Mo4 O14 1.811(6) . ?
Mo4 O24 1.852(5) . ?
Mo4 O22 1.960(5) . ?
Mo4 O35 2.007(6) . ?
Mo4 O30 2.459(6) . ?
Mo5 O25 1.704(6) . ?
Mo5 O15 1.806(6) . ?
Mo5 O26 1.857(6) . ?
Mo5 O24 1.973(6) . ?
Mo5 O36 1.993(6) . ?
Mo5 O31 2.431(5) . ?
Mo6 O27 1.677(6) . ?
Mo6 O10 1.822(6) . ?
Mo6 O28 1.835(6) . ?
Mo6 O26 2.002(6) . ?
Mo6 O37 2.007(6) . ?
Mo6 O31 2.398(5) . ?
Mo7 O38 1.692(6) . ?
Mo7 O43 1.851(6) . ?
Mo7 O32 1.884(6) . ?
Mo7 O33 1.923(6) . ?
Mo7 O39 2.009(6) . ?
Mo7 O29 2.417(6) . ?
Mo8 O40 1.692(6) . ?
Mo8 O35 1.839(6) . ?
Mo8 O34 1.880(5) . ?
Mo8 O41 1.882(5) . ?
Mo8 O39 2.026(6) . ?
Mo8 O30 2.402(5) . ?
Mo9 O42 1.685(6) . ?
Mo9 O37 1.856(6) . ?
Mo9 O36 1.856(6) . ?
Mo9 O41 1.957(5) . ?
Mo9 O43 1.963(6) . ?
Mo9 O31 2.434(5) . ?
O1 C1 1.267(11) . ?
O2 C1 1.269(11) . ?
O3 C3 1.233(12) . ?
O4 C3 1.295(12) . ?
O5 C5 1.226(12) . ?
O6 C5 1.297(12) . ?
N2 C21 1.16(3) . ?
N1 C11 1.084(17) . ?
C1 C2 1.494(13) . ?
C3 C4 1.514(14) . ?
C5 C6 1.496(15) . ?
C21 C22 1.48(2) . ?
C11 C12 1.500(19) . ?
C111 C116 1.390(12) . ?
C111 C112 1.417(12) . ?
C112 C113 1.397(14) . ?
C113 C114 1.374(16) . ?
C114 C115 1.370(16) . ?
C115 C116 1.382(14) . ?
C121 C126 1.385(12) . ?
C121 C122 1.390(11) . ?
C122 C123 1.397(12) . ?
C123 C124 1.333(14) . ?
C124 C125 1.395(14) . ?
C125 C126 1.375(13) . ?
C131 C136 1.359(12) . ?
C131 C132 1.409(13) . ?
C132 C133 1.386(14) . ?
C133 C134 1.379(15) . ?
C134 C135 1.361(14) . ?
C135 C136 1.418(12) . ?
C141 C142 1.404(13) . ?
C141 C146 1.378(12) . ?
C142 C143 1.379(13) . ?
C143 C144 1.411(15) . ?
C144 C145 1.376(16) . ?
C145 C146 1.392(13) . ?
C211 C212 1.382(14) . ?
C211 C216 1.391(14) . ?
C212 C213 1.383(14) . ?
C213 C214 1.368(15) . ?
C214 C215 1.392(16) . ?
C215 C216 1.395(15) . ?
C221 C222 1.389(15) . ?
C221 C226 1.394(15) . ?
C222 C223 1.386(15) . ?
C223 C224 1.404(19) . ?
C224 C225 1.377(19) . ?
C225 C226 1.416(16) . ?
C231 C232 1.397(16) . ?
C231 C236 1.381(15) . ?
C232 C233 1.416(16) . ?
C233 C234 1.34(2) . ?
C234 C235 1.400(19) . ?
C235 C236 1.374(15) . ?
C241 C242 1.384(13) . ?
C241 C246 1.421(13) . ?
C242 C243 1.368(13) . ?
C243 C244 1.409(14) . ?
C244 C245 1.401(14) . ?
C245 C246 1.361(13) . ?
C311 C316 1.391(10) . ?
C311 C312 1.403(11) . ?
C312 C313 1.368(12) . ?
C313 C314 1.385(12) . ?
C314 C315 1.383(12) . ?
C315 C316 1.384(11) . ?
C321 C322 1.369(11) . ?
C321 C326 1.385(11) . ?
C322 C323 1.378(12) . ?
C323 C324 1.364(14) . ?
C324 C325 1.363(13) . ?
C325 C326 1.402(11) . ?
C331 C332 1.374(11) . ?
C331 C336 1.384(11) . ?
C332 C333 1.384(12) . ?
C333 C334 1.397(12) . ?
C334 C335 1.369(13) . ?
C335 C336 1.373(12) . ?
C341 C342 1.390(11) . ?
C341 C346 1.397(12) . ?
C342 C343 1.379(11) . ?
C343 C344 1.386(13) . ?
C344 C345 1.390(11) . ?
C345 C346 1.379(12) . ?
C411 C416 1.378(12) . ?
C411 C412 1.389(14) . ?
C412 C413 1.395(15) . ?
C413 C414 1.396(15) . ?
C414 C415 1.374(15) . ?
C415 C416 1.397(13) . ?
C421 C422 1.370(12) . ?
C421 C426 1.389(11) . ?
C422 C423 1.390(13) . ?
C423 C424 1.385(13) . ?
C424 C425 1.393(14) . ?
C425 C426 1.404(13) . ?
C431 C436 1.386(13) . ?
C431 C432 1.394(14) . ?
C432 C433 1.400(15) . ?
C433 C434 1.351(18) . ?
C434 C435 1.385(18) . ?
C435 C436 1.383(14) . ?
C441 C446 1.383(12) . ?
C441 C442 1.389(12) . ?
C442 C443 1.395(12) . ?
C443 C444 1.377(13) . ?
C444 C445 1.378(12) . ?
C445 C446 1.393(11) . ?
N3 C31 1.127(16) . ?
C31 C32 1.485(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O16 P0 O30 108.4(3) . . ?
O16 P0 O29 109.2(3) . . ?
O30 P0 O29 111.3(3) . . ?
O16 P0 O31 108.8(3) . . ?
O30 P0 O31 109.5(3) . . ?
O29 P0 O31 109.6(3) . . ?
C141 P1 C111 110.8(4) . . ?
C141 P1 C121 108.7(4) . . ?
C111 P1 C121 109.7(4) . . ?
C141 P1 C131 109.4(4) . . ?
C111 P1 C131 108.9(4) . . ?
C121 P1 C131 109.3(4) . . ?
C231 P2 C211 110.5(5) . . ?
C231 P2 C241 111.6(5) . . ?
C211 P2 C241 109.4(4) . . ?
C231 P2 C221 108.5(6) . . ?
C211 P2 C221 108.7(5) . . ?
C241 P2 C221 108.1(5) . . ?
C341 P3 C321 110.4(4) . . ?
C341 P3 C311 106.4(4) . . ?
C321 P3 C311 108.9(4) . . ?
C341 P3 C331 110.3(4) . . ?
C321 P3 C331 109.3(4) . . ?
C311 P3 C331 111.5(4) . . ?
C431 P4 C411 108.0(4) . . ?
C431 P4 C421 109.4(4) . . ?
C411 P4 C421 111.6(4) . . ?
C431 P4 C441 108.9(4) . . ?
C411 P4 C441 111.4(4) . . ?
C421 P4 C441 107.4(4) . . ?
O10 Mn1 O11 89.6(2) . . ?
O10 Mn1 O7 170.0(3) . . ?
O11 Mn1 O7 93.7(2) . . ?
O10 Mn1 O9 93.4(2) . . ?
O11 Mn1 O9 170.8(3) . . ?
O7 Mn1 O9 81.9(2) . . ?
O10 Mn1 O1 100.9(2) . . ?
O11 Mn1 O1 99.4(3) . . ?
O7 Mn1 O1 87.9(2) . . ?
O9 Mn1 O1 88.6(2) . . ?
O10 Mn1 O16 91.5(2) . . ?
O11 Mn1 O16 92.2(2) . . ?
O7 Mn1 O16 79.0(2) . . ?
O9 Mn1 O16 79.1(2) . . ?
O1 Mn1 O16 163.0(2) . . ?
O10 Mn1 Mn4 134.89(18) . . ?
O11 Mn1 Mn4 135.17(17) . . ?
O7 Mn1 Mn4 41.59(18) . . ?
O9 Mn1 Mn4 41.54(17) . . ?
O1 Mn1 Mn4 79.87(17) . . ?
O16 Mn1 Mn4 83.16(15) . . ?
O10 Mn1 Mn3 90.63(18) . . ?
O11 Mn1 Mn3 136.80(19) . . ?
O7 Mn1 Mn3 80.49(18) . . ?
O9 Mn1 Mn3 34.59(17) . . ?
O1 Mn1 Mn3 122.87(18) . . ?
O16 Mn1 Mn3 44.63(14) . . ?
Mn4 Mn1 Mn3 55.10(4) . . ?
O10 Mn1 Mn2 135.93(18) . . ?
O11 Mn1 Mn2 91.50(18) . . ?
O7 Mn1 Mn2 34.63(18) . . ?
O9 Mn1 Mn2 80.28(18) . . ?
O1 Mn1 Mn2 122.25(17) . . ?
O16 Mn1 Mn2 44.47(14) . . ?
Mn4 Mn1 Mn2 54.98(4) . . ?
Mn3 Mn1 Mn2 60.04(4) . . ?
O13 Mn2 O12 89.0(3) . . ?
O13 Mn2 O8 93.4(3) . . ?
O12 Mn2 O8 171.4(2) . . ?
O13 Mn2 O7 171.3(3) . . ?
O12 Mn2 O7 94.4(3) . . ?
O8 Mn2 O7 82.1(2) . . ?
O13 Mn2 O3 99.6(3) . . ?
O12 Mn2 O3 99.4(3) . . ?
O8 Mn2 O3 88.3(3) . . ?
O7 Mn2 O3 87.7(3) . . ?
O13 Mn2 O16 92.7(2) . . ?
O12 Mn2 O16 92.6(2) . . ?
O8 Mn2 O16 79.1(2) . . ?
O7 Mn2 O16 79.1(2) . . ?
O3 Mn2 O16 162.9(2) . . ?
O13 Mn2 Mn4 134.83(19) . . ?
O12 Mn2 Mn4 136.03(18) . . ?
O8 Mn2 Mn4 41.60(17) . . ?
O7 Mn2 Mn4 41.80(18) . . ?
O3 Mn2 Mn4 79.31(19) . . ?
O16 Mn2 Mn4 83.55(15) . . ?
O13 Mn2 Mn1 137.41(18) . . ?
O12 Mn2 Mn1 92.23(18) . . ?
O8 Mn2 Mn1 80.42(17) . . ?
O7 Mn2 Mn1 34.54(18) . . ?
O3 Mn2 Mn1 122.01(19) . . ?
O16 Mn2 Mn1 44.70(15) . . ?
Mn4 Mn2 Mn1 55.26(4) . . ?
O13 Mn2 Mn3 91.69(18) . . ?
O12 Mn2 Mn3 137.14(18) . . ?
O8 Mn2 Mn3 34.64(17) . . ?
O7 Mn2 Mn3 80.35(18) . . ?
O3 Mn2 Mn3 122.6(2) . . ?
O16 Mn2 Mn3 44.57(15) . . ?
Mn4 Mn2 Mn3 55.13(4) . . ?
Mn1 Mn2 Mn3 59.95(4) . . ?
O14 Mn3 O15 89.2(3) . . ?
O14 Mn3 O9 173.6(3) . . ?
O15 Mn3 O9 94.0(2) . . ?
O14 Mn3 O8 94.1(2) . . ?
O15 Mn3 O8 170.0(3) . . ?
O9 Mn3 O8 81.9(2) . . ?
O14 Mn3 O5 95.1(3) . . ?
O15 Mn3 O5 101.4(3) . . ?
O9 Mn3 O5 89.7(3) . . ?
O8 Mn3 O5 87.7(3) . . ?
O14 Mn3 O16 95.0(2) . . ?
O15 Mn3 O16 91.8(2) . . ?
O9 Mn3 O16 79.4(2) . . ?
O8 Mn3 O16 78.5(2) . . ?
O5 Mn3 O16 163.4(2) . . ?
O14 Mn3 Mn4 135.18(18) . . ?
O15 Mn3 Mn4 135.56(18) . . ?
O9 Mn3 Mn4 41.62(17) . . ?
O8 Mn3 Mn4 41.56(17) . . ?
O5 Mn3 Mn4 80.22(18) . . ?
O16 Mn3 Mn4 83.36(14) . . ?
O14 Mn3 Mn1 139.71(19) . . ?
O15 Mn3 Mn1 91.25(18) . . ?
O9 Mn3 Mn1 34.82(18) . . ?
O8 Mn3 Mn1 80.15(17) . . ?
O5 Mn3 Mn1 124.14(18) . . ?
O16 Mn3 Mn1 44.74(15) . . ?
Mn4 Mn3 Mn1 55.24(4) . . ?
O14 Mn3 Mn2 93.46(18) . . ?
O15 Mn3 Mn2 136.27(18) . . ?
O9 Mn3 Mn2 80.39(18) . . ?
O8 Mn3 Mn2 34.14(18) . . ?
O5 Mn3 Mn2 121.71(19) . . ?
O16 Mn3 Mn2 44.45(14) . . ?
Mn4 Mn3 Mn2 55.00(4) . . ?
Mn1 Mn3 Mn2 60.01(4) . . ?
O8 Mn4 O9 86.4(3) . . ?
O8 Mn4 O7 86.1(3) . . ?
O9 Mn4 O7 86.3(3) . . ?
O8 Mn4 O4 93.3(3) . . ?
O9 Mn4 O4 179.1(3) . . ?
O7 Mn4 O4 92.9(3) . . ?
O8 Mn4 O6 91.5(3) . . ?
O9 Mn4 O6 93.4(3) . . ?
O7 Mn4 O6 177.5(3) . . ?
O4 Mn4 O6 87.4(3) . . ?
O8 Mn4 O2 178.0(3) . . ?
O9 Mn4 O2 91.9(3) . . ?
O7 Mn4 O2 92.8(3) . . ?
O4 Mn4 O2 88.4(3) . . ?
O6 Mn4 O2 89.7(3) . . ?
O8 Mn4 Mn2 43.44(18) . . ?
O9 Mn4 Mn2 93.65(19) . . ?
O7 Mn4 Mn2 44.02(19) . . ?
O4 Mn4 Mn2 85.6(2) . . ?
O6 Mn4 Mn2 133.6(2) . . ?
O2 Mn4 Mn2 135.8(2) . . ?
O8 Mn4 Mn3 44.09(18) . . ?
O9 Mn4 Mn3 43.71(18) . . ?
O7 Mn4 Mn3 93.50(19) . . ?
O4 Mn4 Mn3 136.1(2) . . ?
O6 Mn4 Mn3 84.60(19) . . ?
O2 Mn4 Mn3 134.5(2) . . ?
Mn2 Mn4 Mn3 69.87(5) . . ?
O8 Mn4 Mn1 93.22(19) . . ?
O9 Mn4 Mn1 43.95(19) . . ?
O7 Mn4 Mn1 43.65(19) . . ?
O4 Mn4 Mn1 135.3(2) . . ?
O6 Mn4 Mn1 136.5(2) . . ?
O2 Mn4 Mn1 84.83(19) . . ?
Mn2 Mn4 Mn1 69.77(5) . . ?
Mn3 Mn4 Mn1 69.66(5) . . ?
O17 Mo1 O11 102.7(3) . . ?
O17 Mo1 O18 102.8(3) . . ?
O11 Mo1 O18 96.3(3) . . ?
O17 Mo1 O32 98.5(3) . . ?
O11 Mo1 O32 157.2(2) . . ?
O18 Mo1 O32 86.9(3) . . ?
O17 Mo1 O28 101.8(3) . . ?
O11 Mo1 O28 85.2(2) . . ?
O18 Mo1 O28 154.3(2) . . ?
O32 Mo1 O28 82.4(2) . . ?
O17 Mo1 O29 169.6(3) . . ?
O11 Mo1 O29 87.5(2) . . ?
O18 Mo1 O29 73.3(2) . . ?
O32 Mo1 O29 71.8(2) . . ?
O28 Mo1 O29 81.2(2) . . ?
O19 Mo2 O20 104.2(3) . . ?
O19 Mo2 O12 102.4(3) . . ?
O20 Mo2 O12 91.4(3) . . ?
O19 Mo2 O33 99.7(3) . . ?
O20 Mo2 O33 90.6(3) . . ?
O12 Mo2 O33 156.6(2) . . ?
O19 Mo2 O18 99.6(3) . . ?
O20 Mo2 O18 156.0(2) . . ?
O12 Mo2 O18 86.3(3) . . ?
O33 Mo2 O18 82.5(3) . . ?
O19 Mo2 O29 167.4(3) . . ?
O20 Mo2 O29 85.0(2) . . ?
O12 Mo2 O29 85.6(2) . . ?
O33 Mo2 O29 71.3(2) . . ?
O18 Mo2 O29 71.0(2) . . ?
O21 Mo3 O13 102.9(3) . . ?
O21 Mo3 O22 103.0(3) . . ?
O13 Mo3 O22 95.7(3) . . ?
O21 Mo3 O34 99.6(3) . . ?
O13 Mo3 O34 155.7(2) . . ?
O22 Mo3 O34 87.8(2) . . ?
O21 Mo3 O20 100.8(3) . . ?
O13 Mo3 O20 85.7(3) . . ?
O22 Mo3 O20 155.1(2) . . ?
O34 Mo3 O20 81.3(2) . . ?
O21 Mo3 O30 169.1(2) . . ?
O13 Mo3 O30 87.7(2) . . ?
O22 Mo3 O30 72.9(2) . . ?
O34 Mo3 O30 70.4(2) . . ?
O20 Mo3 O30 82.4(2) . . ?
O23 Mo4 O14 103.0(3) . . ?
O23 Mo4 O24 104.1(3) . . ?
O14 Mo4 O24 92.7(3) . . ?
O23 Mo4 O22 100.9(3) . . ?
O14 Mo4 O22 89.1(2) . . ?
O24 Mo4 O22 153.8(2) . . ?
O23 Mo4 O35 98.6(3) . . ?
O14 Mo4 O35 157.7(3) . . ?
O24 Mo4 O35 87.4(2) . . ?
O22 Mo4 O35 81.4(2) . . ?
O23 Mo4 O30 167.0(2) . . ?
O14 Mo4 O30 87.5(2) . . ?
O24 Mo4 O30 82.8(2) . . ?
O22 Mo4 O30 71.2(2) . . ?
O35 Mo4 O30 70.4(2) . . ?
O25 Mo5 O15 104.4(3) . . ?
O25 Mo5 O26 103.0(3) . . ?
O15 Mo5 O26 95.6(3) . . ?
O25 Mo5 O24 99.2(3) . . ?
O15 Mo5 O24 86.3(2) . . ?
O26 Mo5 O24 156.4(2) . . ?
O25 Mo5 O36 97.9(3) . . ?
O15 Mo5 O36 156.2(2) . . ?
O26 Mo5 O36 87.0(2) . . ?
O24 Mo5 O36 82.2(2) . . ?
O25 Mo5 O31 168.9(2) . . ?
O15 Mo5 O31 86.4(2) . . ?
O26 Mo5 O31 73.2(2) . . ?
O24 Mo5 O31 83.4(2) . . ?
O36 Mo5 O31 71.6(2) . . ?
O27 Mo6 O10 103.0(3) . . ?
O27 Mo6 O28 104.3(3) . . ?
O10 Mo6 O28 92.8(3) . . ?
O27 Mo6 O26 97.2(3) . . ?
O10 Mo6 O26 89.4(2) . . ?
O28 Mo6 O26 157.3(2) . . ?
O27 Mo6 O37 98.4(3) . . ?
O10 Mo6 O37 157.5(2) . . ?
O28 Mo6 O37 88.9(2) . . ?
O26 Mo6 O37 80.8(2) . . ?
O27 Mo6 O31 165.6(2) . . ?
O10 Mo6 O31 86.4(2) . . ?
O28 Mo6 O31 85.9(2) . . ?
O26 Mo6 O31 71.7(2) . . ?
O37 Mo6 O31 71.3(2) . . ?
O38 Mo7 O43 102.3(3) . . ?
O38 Mo7 O32 102.1(3) . . ?
O43 Mo7 O32 93.0(2) . . ?
O38 Mo7 O33 101.5(3) . . ?
O43 Mo7 O33 155.0(3) . . ?
O32 Mo7 O33 89.3(2) . . ?
O38 Mo7 O39 102.4(3) . . ?
O43 Mo7 O39 84.5(3) . . ?
O32 Mo7 O39 155.4(3) . . ?
O33 Mo7 O39 83.1(3) . . ?
O38 Mo7 O29 172.5(2) . . ?
O43 Mo7 O29 84.3(2) . . ?
O32 Mo7 O29 73.9(2) . . ?
O33 Mo7 O29 72.4(2) . . ?
O39 Mo7 O29 81.5(2) . . ?
O40 Mo8 O35 101.6(3) . . ?
O40 Mo8 O34 101.0(3) . . ?
O35 Mo8 O34 90.2(3) . . ?
O40 Mo8 O41 103.1(3) . . ?
O35 Mo8 O41 93.5(3) . . ?
O34 Mo8 O41 154.4(2) . . ?
O40 Mo8 O39 100.7(3) . . ?
O35 Mo8 O39 157.6(3) . . ?
O34 Mo8 O39 83.6(2) . . ?
O41 Mo8 O39 83.3(2) . . ?
O40 Mo8 O30 172.3(2) . . ?
O35 Mo8 O30 74.3(2) . . ?
O34 Mo8 O30 72.7(2) . . ?
O41 Mo8 O30 83.9(2) . . ?
O39 Mo8 O30 83.3(2) . . ?
O42 Mo9 O37 102.5(3) . . ?
O42 Mo9 O36 103.1(3) . . ?
O37 Mo9 O36 92.1(3) . . ?
O42 Mo9 O41 101.5(3) . . ?
O37 Mo9 O41 155.4(2) . . ?
O36 Mo9 O41 88.0(2) . . ?
O42 Mo9 O43 101.0(3) . . ?
O37 Mo9 O43 89.2(2) . . ?
O36 Mo9 O43 155.0(2) . . ?
O41 Mo9 O43 80.7(2) . . ?
O42 Mo9 O31 173.9(2) . . ?
O37 Mo9 O31 72.7(2) . . ?
O36 Mo9 O31 73.7(2) . . ?
O41 Mo9 O31 83.7(2) . . ?
O43 Mo9 O31 82.9(2) . . ?
C1 O1 Mn1 124.3(6) . . ?
C1 O2 Mn4 126.2(6) . . ?
C3 O3 Mn2 124.8(6) . . ?
C3 O4 Mn4 125.3(6) . . ?
C5 O5 Mn3 123.9(6) . . ?
C5 O6 Mn4 124.7(6) . . ?
Mn4 O7 Mn1 94.8(3) . . ?
Mn4 O7 Mn2 94.2(3) . . ?
Mn1 O7 Mn2 110.8(3) . . ?
Mn4 O8 Mn2 95.0(3) . . ?
Mn4 O8 Mn3 94.4(3) . . ?
Mn2 O8 Mn3 111.2(3) . . ?
Mn4 O9 Mn3 94.7(3) . . ?
Mn4 O9 Mn1 94.5(3) . . ?
Mn3 O9 Mn1 110.6(3) . . ?
Mo6 O10 Mn1 141.2(3) . . ?
Mo1 O11 Mn1 146.3(3) . . ?
Mo2 O12 Mn2 141.0(3) . . ?
Mo3 O13 Mn2 146.1(4) . . ?
Mo4 O14 Mn3 140.3(3) . . ?
Mo5 O15 Mn3 146.0(3) . . ?
P0 O16 Mn2 124.9(3) . . ?
P0 O16 Mn3 124.2(3) . . ?
Mn2 O16 Mn3 91.0(2) . . ?
P0 O16 Mn1 124.9(3) . . ?
Mn2 O16 Mn1 90.83(19) . . ?
Mn3 O16 Mn1 90.6(2) . . ?
Mo1 O18 Mo2 126.7(3) . . ?
Mo2 O20 Mo3 147.5(3) . . ?
Mo3 O22 Mo4 127.5(3) . . ?
Mo4 O24 Mo5 146.5(3) . . ?
Mo5 O26 Mo6 124.6(3) . . ?
Mo6 O28 Mo1 146.8(3) . . ?
P0 O29 Mo7 127.1(3) . . ?
P0 O29 Mo2 124.2(3) . . ?
Mo7 O29 Mo2 90.02(18) . . ?
P0 O29 Mo1 126.0(3) . . ?
Mo7 O29 Mo1 88.84(18) . . ?
Mo2 O29 Mo1 88.97(17) . . ?
P0 O30 Mo8 126.8(3) . . ?
P0 O30 Mo3 125.0(3) . . ?
Mo8 O30 Mo3 89.50(18) . . ?
P0 O30 Mo4 125.8(3) . . ?
Mo8 O30 Mo4 89.56(18) . . ?
Mo3 O30 Mo4 88.26(18) . . ?
P0 O31 Mo6 124.4(3) . . ?
P0 O31 Mo5 125.9(3) . . ?
Mo6 O31 Mo5 90.10(17) . . ?
P0 O31 Mo9 125.7(3) . . ?
Mo6 O31 Mo9 90.56(17) . . ?
Mo5 O31 Mo9 89.00(17) . . ?
Mo7 O32 Mo1 124.9(3) . . ?
Mo7 O33 Mo2 126.2(3) . . ?
Mo8 O34 Mo3 126.2(3) . . ?
Mo8 O35 Mo4 125.8(3) . . ?
Mo9 O36 Mo5 124.7(3) . . ?
Mo9 O37 Mo6 125.4(3) . . ?
Mo7 O39 Mo8 146.6(3) . . ?
Mo8 O41 Mo9 155.8(3) . . ?
Mo7 O43 Mo9 156.1(3) . . ?
O1 C1 O2 124.8(8) . . ?
O1 C1 C2 119.5(8) . . ?
O2 C1 C2 115.7(8) . . ?
O3 C3 O4 125.0(8) . . ?
O3 C3 C4 119.5(10) . . ?
O4 C3 C4 115.6(9) . . ?
O5 C5 O6 126.3(9) . . ?
O5 C5 C6 119.4(10) . . ?
O6 C5 C6 114.0(9) . . ?
N2 C21 C22 178(2) . . ?
N1 C11 C12 179.4(18) . . ?
C116 C111 C112 120.4(9) . . ?
C116 C111 P1 118.3(7) . . ?
C112 C111 P1 121.3(7) . . ?
C113 C112 C111 118.6(10) . . ?
C114 C113 C112 119.5(10) . . ?
C115 C114 C113 121.5(10) . . ?
C114 C115 C116 120.5(9) . . ?
C115 C116 C111 119.1(9) . . ?
C126 C121 C122 121.0(8) . . ?
C126 C121 P1 120.8(7) . . ?
C122 C121 P1 118.2(6) . . ?
C123 C122 C121 118.6(8) . . ?
C124 C123 C122 120.6(9) . . ?
C123 C124 C125 120.9(9) . . ?
C124 C125 C126 120.2(10) . . ?
C121 C126 C125 118.7(9) . . ?
C136 C131 C132 120.7(8) . . ?
C136 C131 P1 121.7(7) . . ?
C132 C131 P1 117.6(7) . . ?
C133 C132 C131 119.2(9) . . ?
C132 C133 C134 120.4(10) . . ?
C135 C134 C133 119.8(9) . . ?
C134 C135 C136 121.0(9) . . ?
C131 C136 C135 118.7(9) . . ?
C142 C141 C146 120.1(8) . . ?
C142 C141 P1 117.6(6) . . ?
C146 C141 P1 122.3(8) . . ?
C141 C142 C143 119.1(9) . . ?
C142 C143 C144 120.7(10) . . ?
C145 C144 C143 119.6(9) . . ?
C144 C145 C146 119.7(10) . . ?
C141 C146 C145 120.8(10) . . ?
C212 C211 C216 121.8(9) . . ?
C212 C211 P2 120.3(7) . . ?
C216 C211 P2 117.8(8) . . ?
C211 C212 C213 119.6(10) . . ?
C214 C213 C212 119.8(10) . . ?
C213 C214 C215 120.7(10) . . ?
C214 C215 C216 120.5(10) . . ?
C215 C216 C211 117.6(10) . . ?
C222 C221 C226 119.0(10) . . ?
C222 C221 P2 119.1(8) . . ?
C226 C221 P2 121.8(9) . . ?
C221 C222 C223 120.6(11) . . ?
C224 C223 C222 120.3(13) . . ?
C223 C224 C225 119.8(11) . . ?
C224 C225 C226 119.5(11) . . ?
C221 C226 C225 120.6(12) . . ?
C232 C231 C236 120.3(10) . . ?
C232 C231 P2 118.1(9) . . ?
C236 C231 P2 121.6(8) . . ?
C231 C232 C233 115.3(12) . . ?
C234 C233 C232 124.3(12) . . ?
C233 C234 C235 119.6(11) . . ?
C236 C235 C234 117.8(12) . . ?
C235 C236 C231 122.7(11) . . ?
C242 C241 C246 120.4(9) . . ?
C242 C241 P2 121.1(7) . . ?
C246 C241 P2 118.4(7) . . ?
C243 C242 C241 119.6(9) . . ?
C242 C243 C244 121.3(9) . . ?
C243 C244 C245 118.2(9) . . ?
C246 C245 C244 121.5(9) . . ?
C245 C246 C241 119.0(9) . . ?
C316 C311 C312 119.3(7) . . ?
C316 C311 P3 121.8(6) . . ?
C312 C311 P3 118.9(6) . . ?
C313 C312 C311 119.8(8) . . ?
C312 C313 C314 120.8(8) . . ?
C315 C314 C313 119.7(8) . . ?
C314 C315 C316 120.2(8) . . ?
C315 C316 C311 120.1(7) . . ?
C322 C321 C326 119.2(7) . . ?
C322 C321 P3 121.9(6) . . ?
C326 C321 P3 118.9(6) . . ?
C321 C322 C323 120.3(9) . . ?
C324 C323 C322 120.5(9) . . ?
C323 C324 C325 120.6(8) . . ?
C324 C325 C326 119.1(8) . . ?
C321 C326 C325 120.2(8) . . ?
C332 C331 C336 120.8(8) . . ?
C332 C331 P3 120.0(6) . . ?
C336 C331 P3 119.0(6) . . ?
C331 C332 C333 119.8(8) . . ?
C332 C333 C334 120.1(8) . . ?
C335 C334 C333 118.5(8) . . ?
C336 C335 C334 122.3(8) . . ?
C335 C336 C331 118.5(8) . . ?
C342 C341 C346 120.2(8) . . ?
C342 C341 P3 121.4(6) . . ?
C346 C341 P3 117.5(6) . . ?
C343 C342 C341 119.8(8) . . ?
C342 C343 C344 120.2(8) . . ?
C343 C344 C345 120.1(8) . . ?
C346 C345 C344 120.2(8) . . ?
C345 C346 C341 119.5(8) . . ?
C416 C411 C412 120.7(9) . . ?
C416 C411 P4 122.5(7) . . ?
C412 C411 P4 116.8(7) . . ?
C411 C412 C413 119.3(9) . . ?
C414 C413 C412 119.2(11) . . ?
C415 C414 C413 121.8(10) . . ?
C414 C415 C416 118.5(9) . . ?
C411 C416 C415 120.7(9) . . ?
C422 C421 C426 121.2(9) . . ?
C422 C421 P4 118.4(7) . . ?
C426 C421 P4 120.1(7) . . ?
C421 C422 C423 120.5(9) . . ?
C424 C423 C422 119.8(9) . . ?
C423 C424 C425 119.6(9) . . ?
C426 C425 C424 120.7(9) . . ?
C425 C426 C421 118.2(8) . . ?
C436 C431 C432 119.8(9) . . ?
C436 C431 P4 121.1(8) . . ?
C432 C431 P4 119.1(7) . . ?
C433 C432 C431 119.5(11) . . ?
C434 C433 C432 119.3(13) . . ?
C433 C434 C435 122.2(11) . . ?
C436 C435 C434 118.9(11) . . ?
C435 C436 C431 120.1(10) . . ?
C446 C441 C442 120.1(8) . . ?
C446 C441 P4 119.2(6) . . ?
C442 C441 P4 120.5(7) . . ?
C443 C442 C441 119.9(9) . . ?
C444 C443 C442 119.5(8) . . ?
C445 C444 C443 120.7(8) . . ?
C444 C445 C446 120.1(8) . . ?
C441 C446 C445 119.6(8) . . ?
N3 C31 C32 161(3) . . ?

_refine_diff_density_max         4.683
_refine_diff_density_min         -1.904
_refine_diff_density_rms         0.339

_shelxl_version_number           2014/6



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_II
_database_code_depnum_ccdc_archive 'CCDC 2041769'
loop_
_audit_author_name
_audit_author_address
'Kosuke Suzuki'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2020-11-01 deposited with the CCDC.	2020-12-09 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C174 H174 Cl20 Mn6 Mo18 O74 P8'
_chemical_formula_weight         6462.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.3006(4)
_cell_length_b                   19.3900(4)
_cell_length_c                   20.7716(4)
_cell_angle_alpha                95.310(2)
_cell_angle_beta                 112.975(2)
_cell_angle_gamma                99.330(2)
_cell_volume                     6236.6(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    36246
_cell_measurement_theta_min      2.3340
_cell_measurement_theta_max      31.1650

_exptl_crystal_description       Plate
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_F_000             3176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.499
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84252
_exptl_absorpt_correction_T_max  1.00000
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.448
_oxdiff_exptl_absorpt_empirical_full_max 1.958
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86736
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.507
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             34193
_reflns_number_gt                24795
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0940P)²+27.3530P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         34193
_refine_ls_number_parameters     1351
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_ref         0.1928
_refine_ls_wR_factor_gt          0.1691
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
P1 P 0.15931(9) 0.60022(7) 0.59714(7) 0.0140(3) Uani 1 1 d . . . . .
P2 P 0.19538(11) 0.55572(9) 0.07996(8) 0.0224(3) Uani 1 1 d . . . . .
P3 P 0.23998(13) 0.98775(11) 0.40206(11) 0.0355(4) Uani 1 1 d . . . . .
P4 P 0.60089(11) 0.72269(9) 0.98409(9) 0.0260(4) Uani 1 1 d . . . . .
Mn1 Mn 0.00714(6) 0.53291(5) 0.42975(4) 0.01543(17) Uani 1 1 d . . . . .
Mn2 Mn -0.04286(6) 0.62705(5) 0.54403(4) 0.01613(18) Uani 1 1 d . . . . .
Mn3 Mn 0.36832(8) 0.49636(7) 0.61471(7) 0.0412(3) Uani 1 1 d . . . . .
Mo1 Mo 0.20134(3) 0.42999(3) 0.63317(3) 0.01731(11) Uani 1 1 d . . . . .
Mo2 Mo 0.15063(3) 0.53121(3) 0.74912(3) 0.01792(11) Uani 1 1 d . . . . .
Mo3 Mo 0.11345(4) 0.70915(3) 0.72044(3) 0.01934(11) Uani 1 1 d . . . . .
Mo4 Mo 0.12827(3) 0.77703(3) 0.58001(3) 0.01816(11) Uani 1 1 d . . . . .
Mo5 Mo 0.18221(3) 0.67323(3) 0.45232(3) 0.01789(11) Uani 1 1 d . . . . .
Mo6 Mo 0.21963(3) 0.50763(3) 0.47364(3) 0.01860(11) Uani 1 1 d . . . . .
Mo7 Mo 0.35083(3) 0.57663(3) 0.74613(3) 0.01872(11) Uani 1 1 d . . . . .
Mo8 Mo 0.31279(3) 0.75940(3) 0.71860(3) 0.02049(11) Uani 1 1 d . . . . .
Mo9 Mo 0.36888(3) 0.65431(3) 0.58785(3) 0.01956(11) Uani 1 1 d . . . . .
O1 O 0.0631(2) 0.5676(2) 0.5515(2) 0.0145(8) Uani 1 1 d . . . . .
O2 O 0.1701(3) 0.6757(2) 0.63512(19) 0.0151(8) Uani 1 1 d . . . . .
O3 O 0.2079(3) 0.6049(2) 0.5487(2) 0.0159(8) Uani 1 1 d . . . . .
O4 O 0.1965(3) 0.5539(2) 0.65374(19) 0.0158(8) Uani 1 1 d . . . . .
O5 O 0.1067(3) 0.4759(2) 0.4511(2) 0.0177(8) Uani 1 1 d . . . . .
O6 O 0.0744(3) 0.6286(2) 0.4218(2) 0.0181(8) Uani 1 1 d . . . . .
O7 O -0.1544(3) 0.6778(2) 0.5303(2) 0.0293(10) Uani 1 1 d . . . . .
O8 O 0.0268(3) 0.7180(2) 0.5292(2) 0.0210(9) Uani 1 1 d . . . . .
O9 O 0.0145(3) 0.6550(2) 0.6554(2) 0.0211(9) Uani 1 1 d . . . . .
O10 O 0.0456(3) 0.5065(2) 0.6793(2) 0.0192(8) Uani 1 1 d . . . . .
O11 O 0.0932(3) 0.4200(2) 0.5662(2) 0.0165(8) Uani 1 1 d . . . . .
O12 O 0.1142(3) 0.8566(2) 0.5560(2) 0.0246(9) Uani 1 1 d . . . . .
O13 O 0.0859(3) 0.7461(2) 0.7834(2) 0.0253(10) Uani 1 1 d . . . . .
O14 O 0.1371(3) 0.5061(2) 0.8206(2) 0.0223(9) Uani 1 1 d . . . . .
O15 O 0.2172(3) 0.3460(2) 0.6257(2) 0.0245(9) Uani 1 1 d . . . . .
O16 O 0.2415(3) 0.4436(2) 0.4261(2) 0.0280(10) Uani 1 1 d . . . . .
O17 O 0.1848(3) 0.7157(2) 0.3854(2) 0.0248(10) Uani 1 1 d . . . . .
O18 O 0.1791(3) 0.7442(2) 0.5179(2) 0.0192(8) Uani 1 1 d . . . . .
O19 O 0.1066(3) 0.7823(2) 0.6642(2) 0.0253(10) Uani 1 1 d . . . . .
O20 O 0.1533(3) 0.6285(2) 0.7608(2) 0.0195(8) Uani 1 1 d . . . . .
O21 O 0.1731(3) 0.4406(2) 0.7105(2) 0.0191(8) Uani 1 1 d . . . . .
O22 O 0.2451(3) 0.4675(2) 0.5638(2) 0.0191(8) Uani 1 1 d . . . . .
O23 O 0.2082(3) 0.5797(2) 0.4222(2) 0.0211(9) Uani 1 1 d . . . . .
O24 O 0.2523(3) 0.8095(2) 0.6533(2) 0.0223(9) Uani 1 1 d . . . . .
O25 O 0.2405(3) 0.7571(2) 0.7641(2) 0.0224(9) Uani 1 1 d . . . . .
O26 O 0.2790(3) 0.5539(2) 0.7909(2) 0.0187(8) Uani 1 1 d . . . . .
O27 O 0.3228(3) 0.4789(2) 0.6995(2) 0.0225(9) Uani 1 1 d . . . . .
O28 O 0.3422(3) 0.5612(2) 0.5325(2) 0.0218(9) Uani 1 1 d . . . . .
O29 O 0.3114(3) 0.6899(2) 0.5084(2) 0.0239(9) Uani 1 1 d . . . . .
O30 O 0.4489(3) 0.5800(2) 0.8108(2) 0.0241(9) Uani 1 1 d . . . . .
O31 O 0.4740(3) 0.6817(3) 0.6034(2) 0.0280(10) Uani 1 1 d . . . . .
O32 O 0.4007(3) 0.8210(2) 0.7741(2) 0.0278(10) Uani 1 1 d . . . . .
O33 O 0.3417(3) 0.6715(2) 0.7546(2) 0.0234(9) Uani 1 1 d . . . . .
O34 O 0.3743(3) 0.5936(3) 0.6628(2) 0.0279(10) Uani 1 1 d . . . . .
O35 O 0.3547(3) 0.7221(2) 0.6499(2) 0.0217(9) Uani 1 1 d . . . . .
O36 O 0.4921(4) 0.5193(4) 0.6524(4) 0.0617(19) Uani 1 1 d . . . . .
O37 O 0.3677(4) 0.4066(4) 0.5660(4) 0.0624(18) Uani 1 1 d . . . . .
Cl1 Cl 0.2064(2) 0.2330(2) 0.30032(19) 0.0865(10) Uani 1 1 d . . . . .
Cl2 Cl 0.11790(18) 0.34127(18) 0.18973(13) 0.0718(8) Uani 1 1 d . . . . .
Cl3 Cl 0.3474(2) 0.23706(17) 0.74558(15) 0.0811(9) Uani 1 1 d . . . . .
Cl4 Cl 0.3748(3) 0.1731(2) 0.6010(2) 0.1039(12) Uani 1 1 d . . . . .
Cl5 Cl 0.4018(2) 0.68117(15) 0.30654(16) 0.0792(9) Uani 1 1 d . . . . .
Cl6 Cl 0.4366(2) 0.83984(14) 0.40673(17) 0.0734(8) Uani 1 1 d . . . . .
Cl7 Cl -0.11932(19) 0.73728(18) 0.22040(14) 0.0777(9) Uani 1 1 d . . . . .
Cl8 Cl -0.0037(3) 0.83911(18) 0.37709(15) 0.0935(12) Uani 1 1 d . . . . .
C1 C 0.3909(8) 0.3364(6) 0.4786(6) 0.091(4) Uani 1 1 d D U . . .
H1A H 0.3344 0.3132 0.4724 0.137 Uiso 1 1 calc R U . . .
H1B H 0.3880 0.3525 0.4356 0.137 Uiso 1 1 calc R U . . .
H1C H 0.4283 0.3035 0.4898 0.137 Uiso 1 1 calc R U . . .
C2 C 0.4248(6) 0.3978(5) 0.5373(5) 0.061(2) Uani 1 1 d D U . . .
C3 C 0.5028(6) 0.4419(5) 0.5600(5) 0.069(2) Uani 1 1 d D U . . .
H3 H 0.5369 0.4361 0.5354 0.083 Uiso 1 1 calc R U . . .
C4 C 0.5347(5) 0.4967(5) 0.6199(4) 0.061(2) Uani 1 1 d D U . . .
C5 C 0.6274(4) 0.5264(5) 0.6547(5) 0.049(2) Uani 1 1 d D U . . .
H5A H 0.6550 0.5070 0.6273 0.073 Uiso 1 1 calc R U . . .
H5B H 0.6379 0.5770 0.6581 0.073 Uiso 1 1 calc R U . . .
H5C H 0.6502 0.5145 0.7014 0.073 Uiso 1 1 calc R U . . .
C11 C 0.1191(6) 0.2730(6) 0.2967(5) 0.059(3) Uani 1 1 d . . . . .
H11A H 0.0657 0.2424 0.2626 0.071 Uiso 1 1 calc R U . . .
H11B H 0.1168 0.2768 0.3428 0.071 Uiso 1 1 calc R U . . .
C12 C 0.1262(6) 0.3433(5) 0.2769(5) 0.053(2) Uani 1 1 d . . . . .
H12A H 0.1811 0.3731 0.3094 0.063 Uiso 1 1 calc R U . . .
H12B H 0.0812 0.3645 0.2817 0.063 Uiso 1 1 calc R U . . .
C21 C 0.2697(8) 0.2016(7) 0.6606(7) 0.083(4) Uani 1 1 d . . . . .
H21A H 0.2559 0.1503 0.6558 0.100 Uiso 1 1 calc R U . . .
H21B H 0.2178 0.2185 0.6539 0.100 Uiso 1 1 calc R U . . .
C22 C 0.2981(10) 0.2207(8) 0.6045(7) 0.092(4) Uani 1 1 d . . . . .
H22A H 0.3227 0.2712 0.6144 0.110 Uiso 1 1 calc R U . . .
H22B H 0.2489 0.2102 0.5589 0.110 Uiso 1 1 calc R U . . .
C31 C 0.3665(6) 0.6983(5) 0.3745(5) 0.052(2) Uani 1 1 d . . . . .
H31A H 0.3117 0.7122 0.3546 0.062 Uiso 1 1 calc R U . . .
H31B H 0.3580 0.6552 0.3934 0.062 Uiso 1 1 calc R U . . .
C32 C 0.4284(7) 0.7544(5) 0.4321(5) 0.060(3) Uani 1 1 d . . . . .
H32A H 0.4845 0.7425 0.4485 0.072 Uiso 1 1 calc R U . . .
H32B H 0.4115 0.7564 0.4715 0.072 Uiso 1 1 calc R U . . .
C41 C -0.0431(6) 0.7128(5) 0.2958(5) 0.054(2) Uani 1 1 d . . . . .
H41A H -0.0579 0.6619 0.2937 0.064 Uiso 1 1 calc R U . . .
H41B H 0.0135 0.7246 0.2957 0.064 Uiso 1 1 calc R U . . .
C42 C -0.0414(7) 0.7493(6) 0.3607(5) 0.067(3) Uani 1 1 d . . . . .
H42A H -0.0057 0.7297 0.4003 0.080 Uiso 1 1 calc R U . . .
H42B H -0.0992 0.7399 0.3586 0.080 Uiso 1 1 calc R U . . .
C211 C 0.1544(4) 0.4673(4) 0.0308(3) 0.0251(13) Uani 1 1 d . . . . .
C212 C 0.1004(5) 0.4171(4) 0.0469(4) 0.0329(16) Uani 1 1 d . . . . .
H212 H 0.0808 0.4304 0.0810 0.039 Uiso 1 1 calc R U . . .
C213 C 0.0760(5) 0.3481(4) 0.0124(4) 0.0402(18) Uani 1 1 d . . . . .
H213 H 0.0408 0.3147 0.0241 0.048 Uiso 1 1 calc R U . . .
C214 C 0.1031(5) 0.3278(4) -0.0395(4) 0.0352(16) Uani 1 1 d . . . . .
H214 H 0.0870 0.2807 -0.0619 0.042 Uiso 1 1 calc R U . . .
C215 C 0.1548(5) 0.3780(4) -0.0581(4) 0.0352(17) Uani 1 1 d . . . . .
H215 H 0.1705 0.3650 -0.0948 0.042 Uiso 1 1 calc R U . . .
C216 C 0.1823(4) 0.4465(4) -0.0224(3) 0.0292(15) Uani 1 1 d . . . . .
H216 H 0.2193 0.4793 -0.0329 0.035 Uiso 1 1 calc R U . . .
C221 C 0.1627(4) 0.6200(4) 0.0251(3) 0.0249(13) Uani 1 1 d . . . . .
C222 C 0.1249(4) 0.6019(4) -0.0496(3) 0.0282(14) Uani 1 1 d . . . . .
H222 H 0.1148 0.5553 -0.0714 0.034 Uiso 1 1 calc R U . . .
C223 C 0.1030(5) 0.6543(4) -0.0899(4) 0.0342(16) Uani 1 1 d . . . . .
H223 H 0.0776 0.6428 -0.1392 0.041 Uiso 1 1 calc R U . . .
C224 C 0.1187(5) 0.7237(4) -0.0574(4) 0.0382(18) Uani 1 1 d . . . . .
H224 H 0.1045 0.7587 -0.0850 0.046 Uiso 1 1 calc R U . . .
C225 C 0.1555(6) 0.7418(4) 0.0164(4) 0.0414(19) Uani 1 1 d . . . . .
H225 H 0.1657 0.7886 0.0380 0.050 Uiso 1 1 calc R U . . .
C226 C 0.1766(5) 0.6897(4) 0.0570(4) 0.0341(16) Uani 1 1 d . . . . .
H226 H 0.2003 0.7013 0.1063 0.041 Uiso 1 1 calc R U . . .
C231 C 0.1571(4) 0.5638(4) 0.1485(3) 0.0251(13) Uani 1 1 d . . . . .
C232 C 0.0753(5) 0.5763(4) 0.1321(4) 0.0358(17) Uani 1 1 d . . . . .
H232 H 0.0426 0.5841 0.0869 0.043 Uiso 1 1 calc R U . . .
C233 C 0.0427(5) 0.5772(5) 0.1827(4) 0.0374(18) Uani 1 1 d . . . . .
H233 H -0.0118 0.5864 0.1714 0.045 Uiso 1 1 calc R U . . .
C234 C 0.0885(5) 0.5651(5) 0.2488(4) 0.0410(19) Uani 1 1 d . . . . .
H234 H 0.0652 0.5650 0.2823 0.049 Uiso 1 1 calc R U . . .
C235 C 0.1698(5) 0.5530(6) 0.2659(4) 0.050(2) Uani 1 1 d . . . . .
H235 H 0.2017 0.5450 0.3112 0.060 Uiso 1 1 calc R U . . .
C236 C 0.2049(5) 0.5526(5) 0.2159(4) 0.043(2) Uani 1 1 d . . . . .
H236 H 0.2601 0.5447 0.2278 0.052 Uiso 1 1 calc R U . . .
C241 C 0.3096(4) 0.5686(4) 0.1176(3) 0.0255(13) Uani 1 1 d . . . . .
C242 C 0.3621(5) 0.6286(4) 0.1139(4) 0.0322(15) Uani 1 1 d . . . . .
H242 H 0.3380 0.6630 0.0895 0.039 Uiso 1 1 calc R U . . .
C243 C 0.4512(5) 0.6375(5) 0.1470(5) 0.046(2) Uani 1 1 d . . . . .
H243 H 0.4868 0.6779 0.1449 0.056 Uiso 1 1 calc R U . . .
C244 C 0.4868(5) 0.5853(5) 0.1832(4) 0.043(2) Uani 1 1 d . . . . .
H244 H 0.5462 0.5911 0.2051 0.051 Uiso 1 1 calc R U . . .
C245 C 0.4351(5) 0.5258(5) 0.1868(4) 0.0407(19) Uani 1 1 d . . . . .
H245 H 0.4595 0.4917 0.2116 0.049 Uiso 1 1 calc R U . . .
C246 C 0.3470(5) 0.5163(4) 0.1538(3) 0.0302(15) Uani 1 1 d . . . . .
H246 H 0.3121 0.4752 0.1553 0.036 Uiso 1 1 calc R U . . .
C311 C 0.1766(5) 0.9165(5) 0.3301(4) 0.045(2) Uani 1 1 d . . . . .
C312 C 0.2051(7) 0.8574(5) 0.3196(4) 0.057(3) Uani 1 1 d . . . . .
H312 H 0.2565 0.8512 0.3538 0.069 Uiso 1 1 calc R U . . .
C313 C 0.1607(8) 0.8059(6) 0.2601(5) 0.070(3) Uani 1 1 d . . . . .
H313 H 0.1823 0.7660 0.2543 0.084 Uiso 1 1 calc R U . . .
C314 C 0.0849(8) 0.8137(8) 0.2096(6) 0.084(4) Uani 1 1 d . . . . .
H314 H 0.0545 0.7795 0.1690 0.100 Uiso 1 1 calc R U . . .
C316 C 0.0984(7) 0.9244(7) 0.2804(6) 0.074(3) Uani 1 1 d . . . . .
H316 H 0.0754 0.9632 0.2870 0.088 Uiso 1 1 calc R U . . .
C321 C 0.2978(5) 1.0495(4) 0.3684(4) 0.0353(17) Uani 1 1 d . . . . .
C322 C 0.3003(5) 1.0288(5) 0.3032(5) 0.047(2) Uani 1 1 d . . . . .
H322 H 0.2731 0.9833 0.2777 0.057 Uiso 1 1 calc R U . . .
C323 C 0.3439(7) 1.0769(6) 0.2769(5) 0.067(3) Uani 1 1 d . . . . .
H323 H 0.3445 1.0642 0.2328 0.080 Uiso 1 1 calc R U . . .
C324 C 0.3859(7) 1.1430(7) 0.3157(7) 0.076(4) Uani 1 1 d . . . . .
H324 H 0.4162 1.1746 0.2983 0.092 Uiso 1 1 calc R U . . .
C325 C 0.3841(6) 1.1627(5) 0.3784(7) 0.066(3) Uani 1 1 d . . . . .
H325 H 0.4125 1.2081 0.4038 0.079 Uiso 1 1 calc R U . . .
C326 C 0.3401(6) 1.1161(5) 0.4058(5) 0.048(2) Uani 1 1 d . . . . .
H326 H 0.3395 1.1301 0.4497 0.057 Uiso 1 1 calc R U . . .
C331 C 0.1742(6) 1.0329(5) 0.4326(5) 0.049(2) Uani 1 1 d . . . . .
C332 C 0.1438(7) 1.0890(7) 0.4007(6) 0.075(4) Uani 1 1 d . . . . .
H332 H 0.1572 1.1029 0.3640 0.090 Uiso 1 1 calc R U . . .
C333 C 0.0933(9) 1.1239(9) 0.4247(9) 0.115(6) Uani 1 1 d . . . . .
H333 H 0.0734 1.1619 0.4045 0.139 Uiso 1 1 calc R U . . .
C334 C 0.0727(8) 1.1020(8) 0.4784(7) 0.091(4) Uani 1 1 d . . . . .
H334 H 0.0384 1.1250 0.4939 0.109 Uiso 1 1 calc R U . . .
C335 C 0.1028(6) 1.0458(7) 0.5097(6) 0.069(3) Uani 1 1 d . . . . .
H335 H 0.0887 1.0314 0.5460 0.082 Uiso 1 1 calc R U . . .
C336 C 0.1541(6) 1.0109(6) 0.4866(5) 0.052(2) Uani 1 1 d . . . . .
H336 H 0.1745 0.9733 0.5072 0.062 Uiso 1 1 calc R U . . .
C341 C 0.3126(5) 0.9550(4) 0.4745(4) 0.0312(15) Uani 1 1 d . . . . .
C342 C 0.3964(5) 0.9943(4) 0.5137(4) 0.0352(16) Uani 1 1 d . . . . .
H342 H 0.4157 1.0362 0.5007 0.042 Uiso 1 1 calc R U . . .
C343 C 0.4502(5) 0.9705(4) 0.5717(4) 0.0371(17) Uani 1 1 d . . . . .
H343 H 0.5063 0.9963 0.5975 0.045 Uiso 1 1 calc R U . . .
C344 C 0.4221(4) 0.9093(4) 0.5918(4) 0.0314(15) Uani 1 1 d . . . . .
H344 H 0.4587 0.8945 0.6318 0.038 Uiso 1 1 calc R U . . .
C345 C 0.3393(4) 0.8693(4) 0.5526(4) 0.0295(15) Uani 1 1 d . . . . .
H345 H 0.3211 0.8274 0.5659 0.035 Uiso 1 1 calc R U . . .
C346 C 0.2837(5) 0.8916(4) 0.4937(4) 0.0314(15) Uani 1 1 d . . . . .
H346 H 0.2282 0.8649 0.4673 0.038 Uiso 1 1 calc R U . . .
C411 C 0.6099(4) 0.7111(3) 0.9007(3) 0.0253(13) Uani 1 1 d . . . . .
C412 C 0.5513(4) 0.7329(4) 0.8430(4) 0.0286(14) Uani 1 1 d . . . . .
H412 H 0.5081 0.7532 0.8475 0.034 Uiso 1 1 calc R U . . .
C413 C 0.5581(5) 0.7238(4) 0.7787(4) 0.0335(16) Uani 1 1 d . . . . .
H413 H 0.5180 0.7368 0.7394 0.040 Uiso 1 1 calc R U . . .
C414 C 0.6230(5) 0.6961(4) 0.7720(4) 0.0384(18) Uani 1 1 d . . . . .
H414 H 0.6275 0.6913 0.7287 0.046 Uiso 1 1 calc R U . . .
C415 C 0.6814(5) 0.6753(4) 0.8296(4) 0.0382(18) Uani 1 1 d . . . . .
H415 H 0.7253 0.6561 0.8249 0.046 Uiso 1 1 calc R U . . .
C416 C 0.6755(5) 0.6825(4) 0.8941(4) 0.0347(16) Uani 1 1 d . . . . .
H416 H 0.7152 0.6684 0.9328 0.042 Uiso 1 1 calc R U . . .
C421 C 0.6819(5) 0.7968(4) 1.0428(4) 0.0382(18) Uani 1 1 d . . . . .
C422 C 0.7545(5) 0.8196(4) 1.0312(5) 0.048(2) Uani 1 1 d . . . . .
H422 H 0.7582 0.7996 0.9903 0.058 Uiso 1 1 calc R U . . .
C423 C 0.8212(7) 0.8714(5) 1.0795(7) 0.071(3) Uani 1 1 d . . . . .
H423 H 0.8691 0.8879 1.0707 0.085 Uiso 1 1 calc R U . . .
C424 C 0.8165(8) 0.8981(6) 1.1399(8) 0.090(5) Uani 1 1 d . . . . .
H424 H 0.8629 0.9316 1.1737 0.108 Uiso 1 1 calc R U . . .
C425 C 0.7446(8) 0.8770(5) 1.1530(6) 0.071(3) Uani 1 1 d . . . . .
H425 H 0.7419 0.8969 1.1943 0.085 Uiso 1 1 calc R U . . .
C426 C 0.6767(6) 0.8260(5) 1.1037(5) 0.051(2) Uani 1 1 d . . . . .
H426 H 0.6276 0.8114 1.1115 0.061 Uiso 1 1 calc R U . . .
C431 C 0.6181(4) 0.6436(3) 1.0223(3) 0.0235(13) Uani 1 1 d . . . . .
C432 C 0.6585(5) 0.6485(4) 1.0962(3) 0.0278(14) Uani 1 1 d . . . . .
H432 H 0.6765 0.6923 1.1257 0.033 Uiso 1 1 calc R U . . .
C433 C 0.6711(5) 0.5875(4) 1.1246(3) 0.0288(14) Uani 1 1 d . . . . .
H433 H 0.6993 0.5901 1.1734 0.035 Uiso 1 1 calc R U . . .
C434 C 0.6413(4) 0.5222(4) 1.0794(3) 0.0284(15) Uani 1 1 d . . . . .
H434 H 0.6492 0.4810 1.0985 0.034 Uiso 1 1 calc R U . . .
C435 C 0.5999(4) 0.5177(3) 1.0059(3) 0.0235(13) Uani 1 1 d . . . . .
H435 H 0.5804 0.4738 0.9763 0.028 Uiso 1 1 calc R U . . .
C436 C 0.5880(4) 0.5786(3) 0.9778(3) 0.0216(12) Uani 1 1 d . . . . .
H436 H 0.5599 0.5760 0.9290 0.026 Uiso 1 1 calc R U . . .
C441 C 0.4958(4) 0.7379(4) 0.9687(3) 0.0278(14) Uani 1 1 d . . . . .
C442 C 0.4290(5) 0.6805(4) 0.9527(4) 0.0375(17) Uani 1 1 d . . . . .
H442 H 0.4397 0.6352 0.9561 0.045 Uiso 1 1 calc R U . . .
C443 C 0.3460(5) 0.6909(5) 0.9317(4) 0.0388(18) Uani 1 1 d . . . . .
H443 H 0.3009 0.6520 0.9203 0.047 Uiso 1 1 calc R U . . .
C444 C 0.3290(6) 0.7569(5) 0.9275(4) 0.045(2) Uani 1 1 d . . . . .
H444 H 0.2730 0.7632 0.9142 0.054 Uiso 1 1 calc R U . . .
C445 C 0.3968(6) 0.8150(5) 0.9435(4) 0.046(2) Uani 1 1 d . . . . .
H445 H 0.3855 0.8601 0.9401 0.056 Uiso 1 1 calc R U . . .
C446 C 0.4812(5) 0.8063(4) 0.9644(4) 0.0406(18) Uani 1 1 d . . . . .
H446 H 0.5263 0.8450 0.9753 0.049 Uiso 1 1 calc R U . . .
Cl9 Cl 0.4266(2) 0.81587(14) 0.11662(14) 0.0715(8) Uani 1 1 d . . . . .
Cl10 Cl 0.3019(3) 0.8794(2) 0.1826(3) 0.1322(18) Uani 1 1 d . . . . .
C52 C 0.4446(10) 0.8278(7) 0.2073(5) 0.088(4) Uani 1 1 d . . . . .
H52A H 0.4150 0.7857 0.2169 0.105 Uiso 1 1 calc R U . . .
H52B H 0.5056 0.8345 0.2367 0.105 Uiso 1 1 calc R U . . .
C51 C 0.4122(12) 0.8922(9) 0.2259(7) 0.118(6) Uani 1 1 d . . . . .
H51A H 0.4389 0.9334 0.2130 0.142 Uiso 1 1 calc R U . . .
H51B H 0.4289 0.9015 0.2767 0.142 Uiso 1 1 calc R U . . .
C315 C 0.0551(8) 0.8713(11) 0.2196(7) 0.108(6) Uani 1 1 d . . . . .
H315 H 0.0036 0.8766 0.1850 0.130 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O3 1.543(4) . ?
P1 O2 1.543(4) . ?
P1 O1 1.544(4) . ?
P1 O4 1.547(4) . ?
P2 C221 1.779(6) . ?
P2 C241 1.782(7) . ?
P2 C211 1.789(7) . ?
P2 C231 1.794(6) . ?
P3 C311 1.786(10) . ?
P3 C341 1.790(7) . ?
P3 C321 1.799(7) . ?
P3 C331 1.803(9) . ?
P4 C421 1.790(8) . ?
P4 C411 1.796(7) . ?
P4 C441 1.798(7) . ?
P4 C431 1.805(6) . ?
Mn1 O6 2.080(4) . ?
Mn1 O10 2.094(4) 2_566 ?
Mn1 O11 2.114(4) 2_566 ?
Mn1 O5 2.120(4) . ?
Mn1 O1 2.273(4) 2_566 ?
Mn1 O1 2.313(4) . ?
Mn2 O8 2.088(4) . ?
Mn2 O9 2.105(4) . ?
Mn2 O5 2.151(4) 2_566 ?
Mn2 O11 2.153(4) 2_566 ?
Mn2 O7 2.239(4) . ?
Mn2 O1 2.283(4) . ?
Mn3 O36 1.927(6) . ?
Mn3 O37 1.926(7) . ?
Mn3 O22 1.929(4) . ?
Mn3 O34 2.018(5) . ?
Mn3 O28 2.162(4) . ?
Mn3 O27 2.224(4) . ?
Mn3 Mo6 3.1093(14) . ?
Mn3 Mo1 3.1463(14) . ?
Mn3 Mo7 3.1586(14) . ?
Mn3 Mo9 3.1625(14) . ?
Mo1 O15 1.698(4) . ?
Mo1 O11 1.809(4) . ?
Mo1 O21 1.855(4) . ?
Mo1 O22 2.011(4) . ?
Mo1 O27 2.016(5) . ?
Mo1 O4 2.422(4) . ?
Mo2 O14 1.692(4) . ?
Mo2 O10 1.779(4) . ?
Mo2 O20 1.870(4) . ?
Mo2 O26 1.997(4) . ?
Mo2 O21 2.022(4) . ?
Mo2 O4 2.454(4) . ?
Mo3 O13 1.695(4) . ?
Mo3 O9 1.791(4) . ?
Mo3 O19 1.909(4) . ?
Mo3 O20 1.941(4) . ?
Mo3 O25 2.036(4) . ?
Mo3 O2 2.423(4) . ?
Mo4 O12 1.689(4) . ?
Mo4 O8 1.784(4) . ?
Mo4 O19 1.924(4) . ?
Mo4 O18 1.938(4) . ?
Mo4 O24 2.038(4) . ?
Mo4 O2 2.434(4) . ?
Mo5 O17 1.692(4) . ?
Mo5 O6 1.756(4) . ?
Mo5 O18 1.868(4) . ?
Mo5 O29 2.030(4) . ?
Mo5 O23 2.039(4) . ?
Mo5 O3 2.439(4) . ?
Mo6 O16 1.696(4) . ?
Mo6 O5 1.805(4) . ?
Mo6 O23 1.825(4) . ?
Mo6 O22 2.011(4) . ?
Mo6 O28 2.023(4) . ?
Mo6 O3 2.419(4) . ?
Mo7 O30 1.691(4) . ?
Mo7 O26 1.844(4) . ?
Mo7 O33 1.870(4) . ?
Mo7 O27 1.939(4) . ?
Mo7 O34 1.970(4) . ?
Mo7 O4 2.543(4) . ?
Mo8 O32 1.691(5) . ?
Mo8 O24 1.828(4) . ?
Mo8 O25 1.836(4) . ?
Mo8 O35 1.969(4) . ?
Mo8 O33 1.983(4) . ?
Mo8 O2 2.564(4) . ?
Mo9 O31 1.701(5) . ?
Mo9 O29 1.827(4) . ?
Mo9 O35 1.867(4) . ?
Mo9 O28 1.931(4) . ?
Mo9 O34 2.020(4) . ?
Mo9 O3 2.561(4) . ?
O1 Mn1 2.274(4) 2_566 ?
O5 Mn2 2.151(4) 2_566 ?
O10 Mn1 2.094(4) 2_566 ?
O11 Mn1 2.114(4) 2_566 ?
O11 Mn2 2.153(4) 2_566 ?
O36 C4 1.277(11) . ?
O37 C2 1.363(11) . ?
Cl1 C11 1.786(9) . ?
Cl2 C12 1.755(9) . ?
Cl3 C21 1.738(13) . ?
Cl4 C22 1.755(11) . ?
Cl5 C31 1.769(8) . ?
Cl6 C32 1.785(10) . ?
Cl7 C41 1.774(9) . ?
Cl8 C42 1.709(12) . ?
C1 C2 1.481(9) . ?
C2 C3 1.353(8) . ?
C3 C4 1.418(8) . ?
C4 C5 1.464(8) . ?
C11 C12 1.461(14) . ?
C21 C22 1.485(17) . ?
C31 C32 1.464(13) . ?
C41 C42 1.451(14) . ?
C211 C212 1.392(9) . ?
C211 C216 1.420(9) . ?
C212 C213 1.373(11) . ?
C213 C214 1.383(11) . ?
C214 C215 1.399(11) . ?
C215 C216 1.370(10) . ?
C221 C226 1.388(10) . ?
C221 C222 1.410(9) . ?
C222 C223 1.382(9) . ?
C223 C224 1.383(11) . ?
C224 C225 1.393(11) . ?
C225 C226 1.381(10) . ?
C231 C236 1.379(9) . ?
C231 C232 1.388(10) . ?
C232 C233 1.373(9) . ?
C233 C234 1.356(10) . ?
C234 C235 1.377(11) . ?
C235 C236 1.393(10) . ?
C241 C242 1.384(10) . ?
C241 C246 1.409(9) . ?
C242 C243 1.394(11) . ?
C243 C244 1.396(12) . ?
C244 C245 1.367(13) . ?
C245 C246 1.377(10) . ?
C311 C312 1.352(14) . ?
C311 C316 1.387(13) . ?
C312 C313 1.378(14) . ?
C313 C314 1.365(16) . ?
C314 C315 1.34(2) . ?
C316 C315 1.41(2) . ?
C321 C326 1.368(12) . ?
C321 C322 1.396(12) . ?
C322 C323 1.387(11) . ?
C323 C324 1.368(17) . ?
C324 C325 1.336(16) . ?
C325 C326 1.390(12) . ?
C331 C336 1.379(11) . ?
C331 C332 1.394(13) . ?
C332 C333 1.393(15) . ?
C333 C334 1.378(16) . ?
C334 C335 1.390(16) . ?
C335 C336 1.393(13) . ?
C341 C342 1.397(10) . ?
C341 C346 1.403(9) . ?
C342 C343 1.378(10) . ?
C343 C344 1.372(10) . ?
C344 C345 1.389(10) . ?
C345 C346 1.386(9) . ?
C411 C412 1.387(9) . ?
C411 C416 1.388(10) . ?
C412 C413 1.384(10) . ?
C413 C414 1.367(11) . ?
C414 C415 1.375(10) . ?
C415 C416 1.379(10) . ?
C421 C426 1.379(12) . ?
C421 C422 1.380(12) . ?
C422 C423 1.371(13) . ?
C423 C424 1.351(18) . ?
C424 C425 1.381(18) . ?
C425 C426 1.379(14) . ?
C431 C436 1.383(9) . ?
C431 C432 1.402(9) . ?
C432 C433 1.380(9) . ?
C433 C434 1.394(10) . ?
C434 C435 1.397(9) . ?
C435 C436 1.375(8) . ?
C441 C442 1.378(11) . ?
C441 C446 1.395(10) . ?
C442 C443 1.384(10) . ?
C443 C444 1.362(11) . ?
C444 C445 1.399(13) . ?
C445 C446 1.394(11) . ?
Cl9 C52 1.772(10) . ?
Cl10 C51 1.724(18) . ?
C52 C51 1.526(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 P1 O2 108.7(2) . . ?
O3 P1 O1 109.2(2) . . ?
O2 P1 O1 110.0(2) . . ?
O3 P1 O4 110.5(2) . . ?
O2 P1 O4 108.8(2) . . ?
O1 P1 O4 109.6(2) . . ?
C221 P2 C241 110.1(3) . . ?
C221 P2 C211 112.0(3) . . ?
C241 P2 C211 106.4(3) . . ?
C221 P2 C231 108.9(3) . . ?
C241 P2 C231 110.5(3) . . ?
C211 P2 C231 109.1(3) . . ?
C311 P3 C341 110.1(4) . . ?
C311 P3 C321 106.4(4) . . ?
C341 P3 C321 110.9(3) . . ?
C311 P3 C331 111.9(4) . . ?
C341 P3 C331 109.0(4) . . ?
C321 P3 C331 108.4(4) . . ?
C421 P4 C411 109.5(4) . . ?
C421 P4 C441 110.2(4) . . ?
C411 P4 C441 108.7(3) . . ?
C421 P4 C431 108.9(3) . . ?
C411 P4 C431 108.2(3) . . ?
C441 P4 C431 111.3(3) . . ?
O6 Mn1 O10 94.50(16) . 2_566 ?
O6 Mn1 O11 91.83(16) . 2_566 ?
O10 Mn1 O11 98.96(16) 2_566 2_566 ?
O6 Mn1 O5 97.98(16) . . ?
O10 Mn1 O5 92.62(16) 2_566 . ?
O11 Mn1 O5 164.19(15) 2_566 . ?
O6 Mn1 O1 174.99(15) . 2_566 ?
O10 Mn1 O1 90.46(15) 2_566 2_566 ?
O11 Mn1 O1 86.66(14) 2_566 2_566 ?
O5 Mn1 O1 82.51(14) . 2_566 ?
O6 Mn1 O1 89.64(15) . . ?
O10 Mn1 O1 175.62(15) 2_566 . ?
O11 Mn1 O1 82.31(14) 2_566 . ?
O5 Mn1 O1 85.37(14) . . ?
O1 Mn1 O1 85.43(15) 2_566 . ?
O8 Mn2 O9 93.70(17) . . ?
O8 Mn2 O5 170.65(16) . 2_566 ?
O9 Mn2 O5 91.84(16) . 2_566 ?
O8 Mn2 O11 92.60(16) . 2_566 ?
O9 Mn2 O11 169.06(16) . 2_566 ?
O5 Mn2 O11 80.81(15) 2_566 2_566 ?
O8 Mn2 O7 92.07(17) . . ?
O9 Mn2 O7 94.58(17) . . ?
O5 Mn2 O7 94.99(17) 2_566 . ?
O11 Mn2 O7 94.12(16) 2_566 . ?
O8 Mn2 O1 90.96(15) . . ?
O9 Mn2 O1 88.75(15) . . ?
O5 Mn2 O1 81.63(14) 2_566 . ?
O11 Mn2 O1 82.20(14) 2_566 . ?
O7 Mn2 O1 175.34(17) . . ?
O36 Mn3 O37 89.5(3) . . ?
O36 Mn3 O22 171.3(3) . . ?
O37 Mn3 O22 83.9(2) . . ?
O36 Mn3 O34 88.0(3) . . ?
O37 Mn3 O34 176.0(3) . . ?
O22 Mn3 O34 98.31(18) . . ?
O36 Mn3 O28 98.4(2) . . ?
O37 Mn3 O28 102.8(2) . . ?
O22 Mn3 O28 77.72(17) . . ?
O34 Mn3 O28 74.58(17) . . ?
O36 Mn3 O27 111.4(2) . . ?
O37 Mn3 O27 109.9(2) . . ?
O22 Mn3 O27 76.29(17) . . ?
O34 Mn3 O27 73.89(16) . . ?
O28 Mn3 O27 135.22(16) . . ?
O36 Mn3 Mo6 135.2(2) . . ?
O37 Mn3 Mo6 86.1(2) . . ?
O22 Mn3 Mo6 38.83(12) . . ?
O34 Mn3 Mo6 93.55(13) . . ?
O28 Mn3 Mo6 40.34(12) . . ?
O27 Mn3 Mo6 111.93(12) . . ?
O36 Mn3 Mo1 148.4(2) . . ?
O37 Mn3 Mo1 91.3(2) . . ?
O22 Mn3 Mo1 37.92(12) . . ?
O34 Mn3 Mo1 92.49(13) . . ?
O28 Mn3 Mo1 112.24(12) . . ?
O27 Mn3 Mo1 39.61(12) . . ?
Mo6 Mn3 Mo1 76.31(3) . . ?
O36 Mn3 Mo7 97.1(2) . . ?
O37 Mn3 Mo7 146.5(2) . . ?
O22 Mn3 Mo7 91.53(13) . . ?
O34 Mn3 Mo7 37.08(12) . . ?
O28 Mn3 Mo7 108.64(12) . . ?
O27 Mn3 Mo7 37.40(11) . . ?
Mo6 Mn3 Mo7 110.62(4) . . ?
Mo1 Mn3 Mo7 66.41(3) . . ?
O36 Mn3 Mo9 88.6(2) . . ?
O37 Mn3 Mo9 138.4(2) . . ?
O22 Mn3 Mo9 92.59(13) . . ?
O34 Mn3 Mo9 38.46(12) . . ?
O28 Mn3 Mo9 36.81(12) . . ?
O27 Mn3 Mo9 109.36(12) . . ?
Mo6 Mn3 Mo9 66.96(3) . . ?
Mo1 Mn3 Mo9 110.92(4) . . ?
Mo7 Mn3 Mo9 74.80(3) . . ?
O15 Mo1 O11 102.1(2) . . ?
O15 Mo1 O21 104.96(18) . . ?
O11 Mo1 O21 95.97(18) . . ?
O15 Mo1 O22 99.98(18) . . ?
O11 Mo1 O22 88.14(17) . . ?
O21 Mo1 O22 153.21(17) . . ?
O15 Mo1 O27 97.8(2) . . ?
O11 Mo1 O27 158.09(17) . . ?
O21 Mo1 O27 87.46(18) . . ?
O22 Mo1 O27 79.52(17) . . ?
O15 Mo1 O4 173.16(19) . . ?
O11 Mo1 O4 84.67(16) . . ?
O21 Mo1 O4 74.73(15) . . ?
O22 Mo1 O4 79.34(15) . . ?
O27 Mo1 O4 75.34(15) . . ?
O15 Mo1 Mn3 93.87(15) . . ?
O11 Mo1 Mn3 124.11(12) . . ?
O21 Mo1 Mn3 130.92(14) . . ?
O22 Mo1 Mn3 36.12(12) . . ?
O27 Mo1 Mn3 44.70(12) . . ?
O4 Mo1 Mn3 81.56(10) . . ?
O14 Mo2 O10 104.2(2) . . ?
O14 Mo2 O20 103.64(19) . . ?
O10 Mo2 O20 95.52(19) . . ?
O14 Mo2 O26 98.21(18) . . ?
O10 Mo2 O26 155.44(17) . . ?
O20 Mo2 O26 88.89(17) . . ?
O14 Mo2 O21 99.37(18) . . ?
O10 Mo2 O21 86.92(18) . . ?
O20 Mo2 O21 155.48(16) . . ?
O26 Mo2 O21 79.46(17) . . ?
O14 Mo2 O4 167.34(17) . . ?
O10 Mo2 O4 84.36(15) . . ?
O20 Mo2 O4 84.54(15) . . ?
O26 Mo2 O4 71.98(14) . . ?
O21 Mo2 O4 71.39(14) . . ?
O13 Mo3 O9 104.3(2) . . ?
O13 Mo3 O19 100.39(19) . . ?
O9 Mo3 O19 91.9(2) . . ?
O13 Mo3 O20 100.75(18) . . ?
O9 Mo3 O20 92.93(19) . . ?
O19 Mo3 O20 156.41(18) . . ?
O13 Mo3 O25 98.4(2) . . ?
O9 Mo3 O25 157.26(17) . . ?
O19 Mo3 O25 82.08(19) . . ?
O20 Mo3 O25 84.60(17) . . ?
O13 Mo3 O2 170.14(19) . . ?
O9 Mo3 O2 83.83(16) . . ?
O19 Mo3 O2 73.38(15) . . ?
O20 Mo3 O2 84.20(14) . . ?
O25 Mo3 O2 73.43(15) . . ?
O12 Mo4 O8 104.6(2) . . ?
O12 Mo4 O19 102.00(19) . . ?
O8 Mo4 O19 91.8(2) . . ?
O12 Mo4 O18 100.47(18) . . ?
O8 Mo4 O18 93.13(19) . . ?
O19 Mo4 O18 154.96(17) . . ?
O12 Mo4 O24 97.5(2) . . ?
O8 Mo4 O24 157.79(17) . . ?
O19 Mo4 O24 81.69(19) . . ?
O18 Mo4 O24 84.55(18) . . ?
O12 Mo4 O2 169.16(19) . . ?
O8 Mo4 O2 85.28(16) . . ?
O19 Mo4 O2 72.87(15) . . ?
O18 Mo4 O2 83.08(14) . . ?
O24 Mo4 O2 72.51(15) . . ?
O17 Mo5 O6 104.1(2) . . ?
O17 Mo5 O18 103.67(19) . . ?
O6 Mo5 O18 96.58(18) . . ?
O17 Mo5 O29 96.87(19) . . ?
O6 Mo5 O29 156.21(17) . . ?
O18 Mo5 O29 89.07(18) . . ?
O17 Mo5 O23 99.71(18) . . ?
O6 Mo5 O23 87.71(18) . . ?
O18 Mo5 O23 154.36(16) . . ?
O29 Mo5 O23 77.74(18) . . ?
O17 Mo5 O3 167.06(18) . . ?
O6 Mo5 O3 85.12(15) . . ?
O18 Mo5 O3 83.88(15) . . ?
O29 Mo5 O3 72.48(14) . . ?
O23 Mo5 O3 71.27(14) . . ?
O16 Mo6 O5 102.5(2) . . ?
O16 Mo6 O23 104.9(2) . . ?
O5 Mo6 O23 96.98(18) . . ?
O16 Mo6 O22 99.14(19) . . ?
O5 Mo6 O22 88.09(17) . . ?
O23 Mo6 O22 153.67(18) . . ?
O16 Mo6 O28 97.7(2) . . ?
O5 Mo6 O28 157.63(17) . . ?
O23 Mo6 O28 86.90(19) . . ?
O22 Mo6 O28 79.26(17) . . ?
O16 Mo6 O3 172.8(2) . . ?
O5 Mo6 O3 84.64(16) . . ?
O23 Mo6 O3 75.08(15) . . ?
O22 Mo6 O3 79.73(15) . . ?
O28 Mo6 O3 75.06(15) . . ?
O16 Mo6 Mn3 92.64(16) . . ?
O5 Mo6 Mn3 124.93(12) . . ?
O23 Mo6 Mn3 129.83(15) . . ?
O22 Mo6 Mn3 36.97(12) . . ?
O28 Mo6 Mn3 43.77(12) . . ?
O3 Mo6 Mn3 82.16(9) . . ?
O30 Mo7 O26 102.39(19) . . ?
O30 Mo7 O33 102.4(2) . . ?
O26 Mo7 O33 91.67(18) . . ?
O30 Mo7 O27 100.3(2) . . ?
O26 Mo7 O27 90.75(19) . . ?
O33 Mo7 O27 156.10(18) . . ?
O30 Mo7 O34 104.0(2) . . ?
O26 Mo7 O34 153.45(18) . . ?
O33 Mo7 O34 85.68(19) . . ?
O27 Mo7 O34 81.63(19) . . ?
O30 Mo7 O4 171.46(17) . . ?
O26 Mo7 O4 72.06(15) . . ?
O33 Mo7 O4 84.47(16) . . ?
O27 Mo7 O4 73.70(15) . . ?
O34 Mo7 O4 81.39(16) . . ?
O30 Mo7 Mn3 100.47(15) . . ?
O26 Mo7 Mn3 132.42(14) . . ?
O33 Mo7 Mn3 123.06(13) . . ?
O27 Mo7 Mn3 44.15(12) . . ?
O34 Mo7 Mn3 38.15(14) . . ?
O4 Mo7 Mn3 79.55(9) . . ?
O32 Mo8 O24 103.3(2) . . ?
O32 Mo8 O25 103.2(2) . . ?
O24 Mo8 O25 93.31(19) . . ?
O32 Mo8 O35 100.6(2) . . ?
O24 Mo8 O35 88.79(18) . . ?
O25 Mo8 O35 154.89(19) . . ?
O32 Mo8 O33 101.4(2) . . ?
O24 Mo8 O33 154.45(19) . . ?
O25 Mo8 O33 87.66(18) . . ?
O35 Mo8 O33 80.01(18) . . ?
O32 Mo8 O2 173.93(18) . . ?
O24 Mo8 O2 72.51(16) . . ?
O25 Mo8 O2 73.05(16) . . ?
O35 Mo8 O2 83.80(15) . . ?
O33 Mo8 O2 83.43(15) . . ?
O31 Mo9 O29 103.7(2) . . ?
O31 Mo9 O35 102.4(2) . . ?
O29 Mo9 O35 94.61(19) . . ?
O31 Mo9 O28 100.8(2) . . ?
O29 Mo9 O28 91.23(19) . . ?
O35 Mo9 O28 153.92(18) . . ?
O31 Mo9 O34 102.97(19) . . ?
O29 Mo9 O34 153.01(19) . . ?
O35 Mo9 O34 83.58(19) . . ?
O28 Mo9 O34 79.81(19) . . ?
O31 Mo9 O3 172.56(19) . . ?
O29 Mo9 O3 72.52(16) . . ?
O35 Mo9 O3 84.41(16) . . ?
O28 Mo9 O3 73.15(15) . . ?
O34 Mo9 O3 80.51(15) . . ?
O31 Mo9 Mn3 99.55(16) . . ?
O29 Mo9 Mn3 131.23(15) . . ?
O35 Mo9 Mn3 121.32(13) . . ?
O28 Mo9 Mn3 42.15(12) . . ?
O34 Mo9 Mn3 38.42(15) . . ?
O3 Mo9 Mn3 78.99(9) . . ?
P1 O1 Mn1 122.6(2) . 2_566 ?
P1 O1 Mn2 122.7(2) . . ?
Mn1 O1 Mn2 93.27(14) 2_566 . ?
P1 O1 Mn1 123.0(2) . . ?
Mn1 O1 Mn1 94.57(15) 2_566 . ?
Mn2 O1 Mn1 92.54(14) . . ?
P1 O2 Mo3 127.2(2) . . ?
P1 O2 Mo4 127.1(2) . . ?
Mo3 O2 Mo4 88.53(12) . . ?
P1 O2 Mo8 126.0(2) . . ?
Mo3 O2 Mo8 87.33(12) . . ?
Mo4 O2 Mo8 87.51(12) . . ?
P1 O3 Mo6 127.1(2) . . ?
P1 O3 Mo5 126.0(2) . . ?
Mo6 O3 Mo5 89.22(12) . . ?
P1 O3 Mo9 126.4(2) . . ?
Mo6 O3 Mo9 87.96(12) . . ?
Mo5 O3 Mo9 87.52(12) . . ?
P1 O4 Mo1 127.2(2) . . ?
P1 O4 Mo2 125.8(2) . . ?
Mo1 O4 Mo2 89.34(12) . . ?
P1 O4 Mo7 126.2(2) . . ?
Mo1 O4 Mo7 88.08(12) . . ?
Mo2 O4 Mo7 87.58(11) . . ?
Mo6 O5 Mn1 129.6(2) . . ?
Mo6 O5 Mn2 128.0(2) . 2_566 ?
Mn1 O5 Mn2 101.71(17) . 2_566 ?
Mo5 O6 Mn1 137.3(2) . . ?
Mo4 O8 Mn2 135.5(2) . . ?
Mo3 O9 Mn2 136.0(2) . . ?
Mo2 O10 Mn1 136.2(2) . 2_566 ?
Mo1 O11 Mn1 129.2(2) . 2_566 ?
Mo1 O11 Mn2 127.7(2) . 2_566 ?
Mn1 O11 Mn2 102.22(17) 2_566 2_566 ?
Mo5 O18 Mo4 150.0(2) . . ?
Mo3 O19 Mo4 124.4(2) . . ?
Mo2 O20 Mo3 148.8(2) . . ?
Mo1 O21 Mo2 124.29(19) . . ?
Mn3 O22 Mo6 104.20(18) . . ?
Mn3 O22 Mo1 105.96(19) . . ?
Mo6 O22 Mo1 147.8(2) . . ?
Mo6 O23 Mo5 123.9(2) . . ?
Mo8 O24 Mo4 126.8(2) . . ?
Mo8 O25 Mo3 125.6(2) . . ?
Mo7 O26 Mo2 128.4(2) . . ?
Mo7 O27 Mo1 121.6(2) . . ?
Mo7 O27 Mn3 98.46(18) . . ?
Mo1 O27 Mn3 95.69(18) . . ?
Mo9 O28 Mo6 122.1(2) . . ?
Mo9 O28 Mn3 101.03(19) . . ?
Mo6 O28 Mn3 95.89(17) . . ?
Mo9 O29 Mo5 127.4(2) . . ?
Mo7 O33 Mo8 155.0(2) . . ?
Mo7 O34 Mn3 104.8(2) . . ?
Mo7 O34 Mo9 148.5(3) . . ?
Mn3 O34 Mo9 103.1(2) . . ?
Mo9 O35 Mo8 157.4(2) . . ?
C4 O36 Mn3 123.4(6) . . ?
C2 O37 Mn3 123.4(6) . . ?
C3 C2 O37 122.6(9) . . ?
C3 C2 C1 124.9(10) . . ?
O37 C2 C1 112.6(9) . . ?
C2 C3 C4 122.5(9) . . ?
O36 C4 C5 114.3(8) . . ?
O36 C4 C3 126.7(8) . . ?
C5 C4 C3 118.6(8) . . ?
C12 C11 Cl1 113.0(7) . . ?
C11 C12 Cl2 112.9(7) . . ?
C22 C21 Cl3 112.5(11) . . ?
C21 C22 Cl4 110.4(9) . . ?
C32 C31 Cl5 111.8(7) . . ?
C31 C32 Cl6 113.3(7) . . ?
C42 C41 Cl7 110.7(7) . . ?
C41 C42 Cl8 114.8(7) . . ?
C212 C211 C216 119.2(7) . . ?
C212 C211 P2 121.5(5) . . ?
C216 C211 P2 119.2(5) . . ?
C213 C212 C211 120.1(7) . . ?
C212 C213 C214 120.7(7) . . ?
C213 C214 C215 119.9(7) . . ?
C216 C215 C214 120.0(7) . . ?
C215 C216 C211 119.9(7) . . ?
C226 C221 C222 119.9(6) . . ?
C226 C221 P2 118.7(5) . . ?
C222 C221 P2 121.4(5) . . ?
C223 C222 C221 119.2(7) . . ?
C224 C223 C222 120.3(6) . . ?
C223 C224 C225 120.7(6) . . ?
C226 C225 C224 119.4(7) . . ?
C225 C226 C221 120.5(7) . . ?
C236 C231 C232 119.3(6) . . ?
C236 C231 P2 121.1(5) . . ?
C232 C231 P2 119.5(5) . . ?
C233 C232 C231 120.0(6) . . ?
C234 C233 C232 121.3(7) . . ?
C233 C234 C235 119.3(6) . . ?
C234 C235 C236 120.7(7) . . ?
C231 C236 C235 119.4(7) . . ?
C242 C241 C246 119.3(6) . . ?
C242 C241 P2 122.3(5) . . ?
C246 C241 P2 118.4(5) . . ?
C241 C242 C243 120.0(7) . . ?
C242 C243 C244 119.6(8) . . ?
C245 C244 C243 120.7(7) . . ?
C244 C245 C246 120.1(7) . . ?
C245 C246 C241 120.3(7) . . ?
C312 C311 C316 118.8(10) . . ?
C312 C311 P3 122.1(7) . . ?
C316 C311 P3 118.9(9) . . ?
C311 C312 C313 122.3(10) . . ?
C314 C313 C312 119.8(13) . . ?
C315 C314 C313 118.8(13) . . ?
C311 C316 C315 117.5(13) . . ?
C326 C321 C322 119.4(7) . . ?
C326 C321 P3 121.2(6) . . ?
C322 C321 P3 119.3(6) . . ?
C323 C322 C321 119.1(9) . . ?
C324 C323 C322 120.1(10) . . ?
C325 C324 C323 120.8(9) . . ?
C324 C325 C326 120.6(11) . . ?
C321 C326 C325 119.9(9) . . ?
C336 C331 C332 121.3(8) . . ?
C336 C331 P3 119.4(7) . . ?
C332 C331 P3 119.3(7) . . ?
C333 C332 C331 119.0(9) . . ?
C334 C333 C332 120.0(11) . . ?
C333 C334 C335 120.7(11) . . ?
C334 C335 C336 119.8(9) . . ?
C331 C336 C335 119.2(9) . . ?
C342 C341 C346 120.3(6) . . ?
C342 C341 P3 119.9(5) . . ?
C346 C341 P3 119.7(6) . . ?
C343 C342 C341 119.4(7) . . ?
C344 C343 C342 120.8(7) . . ?
C343 C344 C345 120.2(7) . . ?
C346 C345 C344 120.5(6) . . ?
C345 C346 C341 118.8(7) . . ?
C412 C411 C416 120.2(6) . . ?
C412 C411 P4 118.9(5) . . ?
C416 C411 P4 120.9(5) . . ?
C413 C412 C411 118.9(7) . . ?
C414 C413 C412 121.1(7) . . ?
C413 C414 C415 119.7(7) . . ?
C414 C415 C416 120.7(7) . . ?
C415 C416 C411 119.4(6) . . ?
C426 C421 C422 119.7(8) . . ?
C426 C421 P4 120.2(7) . . ?
C422 C421 P4 119.7(7) . . ?
C423 C422 C421 120.6(10) . . ?
C424 C423 C422 119.2(12) . . ?
C423 C424 C425 121.7(11) . . ?
C426 C425 C424 119.0(11) . . ?
C425 C426 C421 119.7(10) . . ?
C436 C431 C432 121.0(6) . . ?
C436 C431 P4 118.9(4) . . ?
C432 C431 P4 120.0(5) . . ?
C433 C432 C431 119.3(6) . . ?
C432 C433 C434 119.4(6) . . ?
C433 C434 C435 120.9(6) . . ?
C436 C435 C434 119.6(6) . . ?
C435 C436 C431 119.8(6) . . ?
C442 C441 C446 121.1(7) . . ?
C442 C441 P4 119.0(5) . . ?
C446 C441 P4 119.4(6) . . ?
C441 C442 C443 119.4(7) . . ?
C444 C443 C442 121.4(8) . . ?
C443 C444 C445 119.1(7) . . ?
C446 C445 C444 121.0(8) . . ?
C445 C446 C441 118.0(8) . . ?
C51 C52 Cl9 110.3(8) . . ?
C52 C51 Cl10 111.9(11) . . ?
C314 C315 C316 122.8(12) . . ?

_refine_diff_density_max         2.549
_refine_diff_density_min         -3.345
_refine_diff_density_rms         0.275

_shelxl_version_number           2014/6



