# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2345494'
loop_
_audit_author_name
_audit_author_address
'Kosuke Suzuki'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2024-04-03 deposited with the CCDC.	2024-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H134 Cl4 Mo9 N9 O31 P'
_chemical_formula_weight         2634.08

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'
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'
Mo Mo -1.6832 0.6857 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.9192(2)
_cell_length_b                   25.1964(4)
_cell_length_c                   43.0574(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     20525.3(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    87844
_cell_measurement_theta_min      2.0000
_cell_measurement_theta_max      30.4770

_exptl_crystal_description       Cylinder
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_F_000             10608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.255
_shelx_estimated_absorpt_T_min   0.940
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_T_min  0.86927
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.927
_oxdiff_exptl_absorpt_empirical_full_max 1.143
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            208108
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_theta_min         1.873
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             31297
_reflns_number_gt                22011
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_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)+(0.0750P)²+79.0196P] 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         31297
_refine_ls_number_parameters     1117
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1583
_refine_ls_wR_factor_gt          0.1368
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_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 0.72314(6) 0.68286(4) 0.37687(2) 0.0204(2) Uani 1 1 d . . . . .
Mo1 Mo 0.71343(2) 0.68201(2) 0.29581(2) 0.02360(8) Uani 1 1 d . . . . .
Mo2 Mo 0.86607(2) 0.74026(2) 0.33690(2) 0.02432(8) Uani 1 1 d . . . . .
Mo3 Mo 0.84958(2) 0.76076(2) 0.41370(2) 0.02308(8) Uani 1 1 d . . . . .
Mo4 Mo 0.73733(2) 0.66690(2) 0.45748(2) 0.02584(9) Uani 1 1 d . . . . .
Mo5 Mo 0.59491(2) 0.61665(2) 0.42089(2) 0.02570(9) Uani 1 1 d . . . . .
Mo6 Mo 0.61238(2) 0.59560(2) 0.33601(2) 0.02609(9) Uani 1 1 d . . . . .
Mo7 Mo 0.67933(2) 0.80442(2) 0.34022(2) 0.02239(8) Uani 1 1 d . . . . .
Mo8 Mo 0.66070(2) 0.79399(2) 0.41863(2) 0.02168(8) Uani 1 1 d . . . . .
Mo9 Mo 0.54683(2) 0.72882(2) 0.37095(2) 0.02314(8) Uani 1 1 d . . . . .
O1 O 0.92406(18) 0.68860(15) 0.34059(7) 0.0305(7) Uani 1 1 d . . . . .
O2 O 0.7839(2) 0.60853(14) 0.45772(8) 0.0329(8) Uani 1 1 d . . . . .
O3 O 0.6705(2) 0.54407(14) 0.33296(8) 0.0346(8) Uani 1 1 d . . . . .
O4 O 0.70827(16) 0.65004(12) 0.34766(6) 0.0227(6) Uani 1 1 d . . . . .
O5 O 0.79946(17) 0.70291(12) 0.37678(6) 0.0228(6) Uani 1 1 d . . . . .
O6 O 0.70812(17) 0.65037(12) 0.40627(6) 0.0232(6) Uani 1 1 d . . . . .
O7 O 0.67338(16) 0.73223(12) 0.37690(6) 0.0214(6) Uani 1 1 d . . . . .
O8 O 0.80345(17) 0.70359(13) 0.30877(7) 0.0261(7) Uani 1 1 d . . . . .
O9 O 0.88946(17) 0.77840(13) 0.37513(7) 0.0262(7) Uani 1 1 d . . . . .
O10 O 0.81206(18) 0.71041(13) 0.44130(7) 0.0267(7) Uani 1 1 d . . . . .
O11 O 0.64167(19) 0.63803(13) 0.45734(7) 0.0290(7) Uani 1 1 d . . . . .
O12 O 0.59949(19) 0.58922(13) 0.38063(7) 0.0289(7) Uani 1 1 d . . . . .
O13 O 0.63699(17) 0.63446(13) 0.29835(7) 0.0270(7) Uani 1 1 d . . . . .
O14 O 0.67147(16) 0.74140(13) 0.30919(7) 0.0241(6) Uani 1 1 d . . . . .
O15 O 0.77112(17) 0.79121(13) 0.33928(7) 0.0245(6) Uani 1 1 d . . . . .
O16 O 0.76939(17) 0.79846(12) 0.41272(7) 0.0244(6) Uani 1 1 d . . . . .
O17 O 0.67864(17) 0.73947(12) 0.44342(7) 0.0250(6) Uani 1 1 d . . . . .
O18 O 0.55741(18) 0.67822(13) 0.40821(7) 0.0269(7) Uani 1 1 d . . . . .
O19 O 0.56193(17) 0.67252(13) 0.34750(7) 0.0260(7) Uani 1 1 d . . . . .
O20 O 0.66962(17) 0.83633(12) 0.37826(7) 0.0238(6) Uani 1 1 d . . . . .
O21 O 0.56921(17) 0.78014(13) 0.40692(7) 0.0248(6) Uani 1 1 d . . . . .
O22 O 0.57566(17) 0.78196(13) 0.34477(7) 0.0253(6) Uani 1 1 d . . . . .
O23 O 0.71716(18) 0.69037(15) 0.25662(7) 0.0317(8) Uani 1 1 d . . . . .
O24 O 0.90796(18) 0.78302(15) 0.31213(7) 0.0328(8) Uani 1 1 d . . . . .
O25 O 0.90342(18) 0.79766(14) 0.43666(7) 0.0295(7) Uani 1 1 d . . . . .
O26 O 0.7394(2) 0.68579(15) 0.49561(7) 0.0331(8) Uani 1 1 d . . . . .
O27 O 0.5251(2) 0.58430(14) 0.43687(8) 0.0348(8) Uani 1 1 d . . . . .
O28 O 0.5344(2) 0.56952(14) 0.32347(8) 0.0349(8) Uani 1 1 d . . . . .
O29 O 0.66754(19) 0.85593(14) 0.31522(7) 0.0310(7) Uani 1 1 d . . . . .
O30 O 0.65071(19) 0.84586(13) 0.44345(7) 0.0291(7) Uani 1 1 d . . . . .
O31 O 0.45767(18) 0.73652(15) 0.37041(8) 0.0319(7) Uani 1 1 d . . . . .
C1A C 0.7999(3) 0.5230(3) 0.27486(15) 0.0497(16) Uani 1 1 d . . . . .
H1A H 0.799188 0.489896 0.264350 0.060 Uiso 1 1 calc R U . . .
C2A C 0.7539(3) 0.5636(3) 0.27109(13) 0.0467(15) Uani 1 1 d . . . . .
H2A H 0.714634 0.563613 0.257326 0.056 Uiso 1 1 calc R U . . .
C3A C 0.8298(3) 0.5887(2) 0.30555(11) 0.0328(11) Uani 1 1 d . . . . .
H3A H 0.854310 0.609341 0.320528 0.039 Uiso 1 1 calc R U . . .
C4A C 1.0343(3) 0.6535(3) 0.40487(16) 0.0468(14) Uani 1 1 d . . . . .
H4A H 1.082657 0.645929 0.400797 0.056 Uiso 1 1 calc R U . . .
C5A C 1.0031(3) 0.7017(2) 0.40393(15) 0.0423(13) Uani 1 1 d . . . . .
H5A H 1.025817 0.734023 0.398554 0.051 Uiso 1 1 calc R U . . .
C6A C 0.9226(3) 0.6450(2) 0.41673(11) 0.0300(10) Uani 1 1 d . . . . .
H6A H 0.878420 0.629589 0.422133 0.036 Uiso 1 1 calc R U . . .
C7A C 0.7193(3) 0.4785(2) 0.45222(13) 0.0415(13) Uani 1 1 d . . . . .
H7A H 0.737618 0.455008 0.467474 0.050 Uiso 1 1 calc R U . . .
C8A C 0.6753(3) 0.5200(2) 0.45692(12) 0.0381(12) Uani 1 1 d . . . . .
H8A H 0.656939 0.530790 0.476464 0.046 Uiso 1 1 calc R U . . .
C9A C 0.6973(3) 0.51769(19) 0.40762(12) 0.0323(10) Uani 1 1 d . . . . .
H9A H 0.698256 0.526208 0.386131 0.039 Uiso 1 1 calc R U . . .
C10A C 0.9913(3) 0.5602(2) 0.41611(13) 0.0390(12) Uani 1 1 d . . . . .
H10A H 0.983497 0.550259 0.438089 0.047 Uiso 1 1 calc R U . . .
H10B H 1.040344 0.550193 0.410562 0.047 Uiso 1 1 calc R U . . .
C11A C 0.7802(3) 0.4408(2) 0.40413(15) 0.0426(13) Uani 1 1 d . . . . .
H11A H 0.753715 0.421349 0.387908 0.051 Uiso 1 1 calc R U . . .
H11B H 0.799641 0.414519 0.418939 0.051 Uiso 1 1 calc R U . . .
C12A C 0.9063(3) 0.5070(2) 0.30965(13) 0.0422(13) Uani 1 1 d . . . . .
H12A H 0.952113 0.522990 0.303718 0.051 Uiso 1 1 calc R U . . .
H12B H 0.904205 0.470747 0.300826 0.051 Uiso 1 1 calc R U . . .
C13A C 0.9403(3) 0.5296(2) 0.39577(13) 0.0365(12) Uani 1 1 d . . . . .
C14A C 0.8869(3) 0.5000(2) 0.40848(13) 0.0376(12) Uani 1 1 d . . . . .
H14A H 0.881678 0.498948 0.430418 0.045 Uiso 1 1 calc R U . . .
C15A C 0.8393(3) 0.4710(2) 0.38954(14) 0.0380(12) Uani 1 1 d . . . . .
C16A C 0.8473(3) 0.4733(2) 0.35800(14) 0.0398(13) Uani 1 1 d . . . . .
H16A H 0.816160 0.453730 0.345043 0.048 Uiso 1 1 calc R U . . .
C17A C 0.9010(3) 0.5041(2) 0.34445(13) 0.0384(12) Uani 1 1 d . . . . .
C18A C 0.9474(3) 0.5320(2) 0.36320(14) 0.0383(12) Uani 1 1 d . . . . .
H18A H 0.983919 0.552792 0.354159 0.046 Uiso 1 1 calc R U . . .
N1A N 0.7727(2) 0.60451(17) 0.29024(9) 0.0299(9) Uani 1 1 d . . . . .
N2A N 0.9332(2) 0.69645(17) 0.41201(9) 0.0290(8) Uani 1 1 d . . . . .
N3A N 0.6614(2) 0.54412(16) 0.42901(9) 0.0301(9) Uani 1 1 d . . . . .
N4A N 0.8480(2) 0.53920(19) 0.29688(10) 0.0366(10) Uani 1 1 d . . . . .
N5A N 0.9831(2) 0.61766(17) 0.41279(10) 0.0328(9) Uani 1 1 d . . . . .
N6A N 0.7320(3) 0.47734(17) 0.42068(10) 0.0370(10) Uani 1 1 d . . . . .
C1B C 0.4915(3) 0.8909(2) 0.37736(15) 0.0451(14) Uani 1 1 d . . . . .
H1B1 H 0.532572 0.914785 0.374482 0.054 Uiso 1 1 calc R U . . .
H1B2 H 0.508112 0.859102 0.388737 0.054 Uiso 1 1 calc R U . . .
C2B C 0.4646(4) 0.8744(3) 0.34631(18) 0.0617(19) Uani 1 1 d . . . . .
H2B1 H 0.422504 0.851579 0.349211 0.074 Uiso 1 1 calc R U . . .
H2B2 H 0.501302 0.852860 0.335786 0.074 Uiso 1 1 calc R U . . .
Cl1B Cl 0.42618(10) 0.92416(8) 0.40019(4) 0.0604(4) Uani 1 1 d . . . . .
Cl2B Cl 0.44156(8) 0.92902(7) 0.32195(4) 0.0511(4) Uani 1 1 d . . . . .
C1C C 0.1929(5) 0.4517(4) 0.47503(19) 0.075(2) Uani 1 1 d . U . . .
H1C1 H 0.189103 0.456458 0.497786 0.090 Uiso 1 1 calc R U . . .
H1C2 H 0.158400 0.424181 0.468732 0.090 Uiso 1 1 calc R U . . .
C2C C 0.2675(5) 0.4328(4) 0.46698(18) 0.085(3) Uani 1 1 d . . . . .
H2C1 H 0.278860 0.401421 0.479876 0.102 Uiso 1 1 calc R U . . .
H2C2 H 0.301505 0.461196 0.472444 0.102 Uiso 1 1 calc R U . . .
Cl1C Cl 0.17205(18) 0.51198(15) 0.45634(7) 0.1236(12) Uani 1 1 d . U . . .
Cl2C Cl 0.27903(13) 0.41611(11) 0.42773(5) 0.0858(7) Uani 1 1 d . . . . .
N1 N 0.4996(2) 0.42334(19) 0.37852(11) 0.0365(10) Uani 1 1 d . . . . .
C111 C 0.4408(3) 0.3948(2) 0.36089(14) 0.0392(12) Uani 1 1 d . . . . .
H11C H 0.395065 0.404038 0.370706 0.047 Uiso 1 1 calc R U . . .
H11D H 0.439703 0.408620 0.339378 0.047 Uiso 1 1 calc R U . . .
C112 C 0.4463(3) 0.3353(2) 0.35944(16) 0.0447(14) Uani 1 1 d . . . . .
H11E H 0.438020 0.320100 0.380330 0.054 Uiso 1 1 calc R U . . .
H11F H 0.494417 0.325037 0.352680 0.054 Uiso 1 1 calc R U . . .
C113 C 0.3920(5) 0.3133(3) 0.3367(2) 0.072(2) Uani 1 1 d . . . . .
H11G H 0.344153 0.324234 0.343488 0.086 Uiso 1 1 calc R U . . .
H11H H 0.400534 0.328893 0.315937 0.086 Uiso 1 1 calc R U . . .
C114 C 0.3943(4) 0.2532(3) 0.33413(18) 0.0599(18) Uani 1 1 d . . . . .
H11I H 0.358387 0.241322 0.319262 0.090 Uiso 1 1 calc R U . . .
H11J H 0.441141 0.242136 0.326946 0.090 Uiso 1 1 calc R U . . .
H11K H 0.384734 0.237475 0.354509 0.090 Uiso 1 1 calc R U . . .
C121 C 0.5719(3) 0.4118(2) 0.36401(16) 0.0444(14) Uani 1 1 d . . . . .
H12C H 0.607821 0.433724 0.374737 0.053 Uiso 1 1 calc R U . . .
H12D H 0.583821 0.374111 0.367905 0.053 Uiso 1 1 calc R U . . .
C122 C 0.5773(3) 0.4221(3) 0.32941(16) 0.0482(15) Uani 1 1 d . . . . .
H12E H 0.561884 0.458861 0.324806 0.058 Uiso 1 1 calc R U . . .
H12F H 0.545948 0.397419 0.318029 0.058 Uiso 1 1 calc R U . . .
C123 C 0.6539(4) 0.4144(3) 0.3187(2) 0.066(2) Uani 1 1 d . . . . .
H12G H 0.684867 0.439733 0.329832 0.079 Uiso 1 1 calc R U . . .
H12H H 0.669563 0.378005 0.324000 0.079 Uiso 1 1 calc R U . . .
C124 C 0.6610(5) 0.4229(4) 0.2844(2) 0.099(3) Uani 1 1 d . . . . .
H12I H 0.710416 0.417665 0.278212 0.148 Uiso 1 1 calc R U . . .
H12J H 0.631024 0.397405 0.273318 0.148 Uiso 1 1 calc R U . . .
H12K H 0.646313 0.459075 0.279144 0.148 Uiso 1 1 calc R U . . .
C131 C 0.4862(3) 0.4833(2) 0.37645(13) 0.0380(12) Uani 1 1 d . . . . .
H13A H 0.529683 0.502145 0.382913 0.046 Uiso 1 1 calc R U . . .
H13B H 0.477003 0.492606 0.354475 0.046 Uiso 1 1 calc R U . . .
C132 C 0.4244(3) 0.5036(2) 0.39620(13) 0.0391(12) Uani 1 1 d . . . . .
H13C H 0.383218 0.479739 0.393745 0.047 Uiso 1 1 calc R U . . .
H13D H 0.438107 0.503847 0.418396 0.047 Uiso 1 1 calc R U . . .
C133 C 0.4049(4) 0.5593(3) 0.38594(14) 0.0487(15) Uani 1 1 d . . . . .
H13E H 0.381549 0.557861 0.365383 0.058 Uiso 1 1 calc R U . . .
H13F H 0.448272 0.581012 0.383917 0.058 Uiso 1 1 calc R U . . .
C134 C 0.3548(5) 0.5850(4) 0.40977(17) 0.076(3) Uani 1 1 d . . . . .
H13G H 0.342560 0.620920 0.402917 0.114 Uiso 1 1 calc R U . . .
H13H H 0.311683 0.563653 0.411538 0.114 Uiso 1 1 calc R U . . .
H13I H 0.378283 0.586761 0.430037 0.114 Uiso 1 1 calc R U . . .
C141 C 0.4987(3) 0.4048(2) 0.41185(14) 0.0401(12) Uani 1 1 d . . . . .
H14B H 0.508422 0.366232 0.412164 0.048 Uiso 1 1 calc R U . . .
H14C H 0.450514 0.410183 0.420214 0.048 Uiso 1 1 calc R U . . .
C142 C 0.5512(3) 0.4322(3) 0.43362(15) 0.0480(15) Uani 1 1 d . . . . .
H14D H 0.599982 0.421772 0.427900 0.058 Uiso 1 1 calc R U . . .
H14E H 0.547176 0.471157 0.431236 0.058 Uiso 1 1 calc R U . . .
C143 C 0.5373(3) 0.4171(3) 0.46727(15) 0.0494(15) Uani 1 1 d . . . . .
H14F H 0.538755 0.377991 0.469094 0.059 Uiso 1 1 calc R U . . .
H14G H 0.575849 0.431641 0.480286 0.059 Uiso 1 1 calc R U . . .
C144 C 0.4685(4) 0.4363(3) 0.47980(17) 0.0625(19) Uani 1 1 d . . . . .
H14H H 0.463590 0.425031 0.501473 0.094 Uiso 1 1 calc R U . . .
H14I H 0.466886 0.475155 0.478692 0.094 Uiso 1 1 calc R U . . .
H14J H 0.429727 0.421410 0.467480 0.094 Uiso 1 1 calc R U . . .
N2 N 0.4489(3) 0.7153(3) 0.26605(12) 0.0608(16) Uani 1 1 d . . . . .
C211 C 0.4693(4) 0.6905(3) 0.23474(14) 0.0552(17) Uani 1 1 d . . . . .
H21A H 0.428607 0.669701 0.226951 0.066 Uiso 1 1 calc R U . . .
H21B H 0.478220 0.719449 0.219711 0.066 Uiso 1 1 calc R U . . .
C212 C 0.5340(5) 0.6544(4) 0.23550(17) 0.081(3) Uani 1 1 d . . . . .
H21C H 0.576784 0.676070 0.239340 0.098 Uiso 1 1 calc R U . . .
H21D H 0.529190 0.628743 0.252761 0.098 Uiso 1 1 calc R U . . .
C213 C 0.5422(5) 0.6246(4) 0.20512(19) 0.080(2) Uani 1 1 d . U . . .
H21E H 0.496551 0.607882 0.199661 0.096 Uiso 1 1 calc R U . . .
H21F H 0.554273 0.650154 0.188473 0.096 Uiso 1 1 calc R U . . .
C214 C 0.5985(6) 0.5823(5) 0.2065(3) 0.105(3) Uani 1 1 d . U . . .
H21G H 0.601618 0.564388 0.186355 0.158 Uiso 1 1 calc R U . . .
H21H H 0.644155 0.598715 0.211426 0.158 Uiso 1 1 calc R U . . .
H21I H 0.586410 0.556427 0.222618 0.158 Uiso 1 1 calc R U . . .
C221 C 0.4320(4) 0.6730(4) 0.28944(19) 0.079(3) Uani 1 1 d . . . . .
H22A H 0.475369 0.652232 0.293708 0.095 Uiso 1 1 calc R U . . .
H22B H 0.417274 0.690110 0.309094 0.095 Uiso 1 1 calc R U . . .
C222 C 0.3752(6) 0.6362(4) 0.2791(2) 0.088(3) Uani 1 1 d . U . . .
H22C H 0.335869 0.656816 0.269886 0.106 Uiso 1 1 calc R U . . .
H22D H 0.393947 0.612021 0.262910 0.106 Uiso 1 1 calc R U . . .
C223 C 0.3489(7) 0.6048(5) 0.3058(2) 0.109(3) Uani 1 1 d . U . . .
H22E H 0.389413 0.589840 0.317449 0.131 Uiso 1 1 calc R U . . .
H22F H 0.319631 0.574941 0.298201 0.131 Uiso 1 1 calc R U . . .
C224 C 0.3037(7) 0.6409(6) 0.3279(3) 0.126(4) Uani 1 1 d . U . . .
H22G H 0.286546 0.619798 0.345490 0.189 Uiso 1 1 calc R U . . .
H22H H 0.332922 0.670173 0.335630 0.189 Uiso 1 1 calc R U . . .
H22I H 0.263271 0.655303 0.316418 0.189 Uiso 1 1 calc R U . . .
C231 C 0.3850(4) 0.7503(3) 0.25965(14) 0.0597(19) Uani 1 1 d . . . . .
H23A H 0.399185 0.779214 0.245421 0.072 Uiso 1 1 calc R U . . .
H23B H 0.348447 0.728839 0.248971 0.072 Uiso 1 1 calc R U . . .
C232 C 0.3529(5) 0.7744(5) 0.2886(2) 0.088(3) Uani 1 1 d . . . . .
H23C H 0.324480 0.746926 0.299284 0.106 Uiso 1 1 calc R U . . .
H23D H 0.391696 0.784805 0.302818 0.106 Uiso 1 1 calc R U . . .
C233 C 0.3079(6) 0.8210(5) 0.2831(3) 0.109(4) Uani 1 1 d D . . . .
H23E H 0.338820 0.850841 0.276858 0.131 Uiso 1 1 calc R U . . .
H23F H 0.285592 0.830908 0.303066 0.131 Uiso 1 1 calc R U . . .
C234 C 0.2511(5) 0.8160(4) 0.2595(2) 0.093(3) Uani 1 1 d D . . . .
H23G H 0.225185 0.849587 0.258107 0.139 Uiso 1 1 calc R U . . .
H23H H 0.272097 0.807601 0.239322 0.139 Uiso 1 1 calc R U . . .
H23I H 0.218644 0.787585 0.265640 0.139 Uiso 1 1 calc R U . . .
C241 C 0.5114(4) 0.7464(3) 0.27837(16) 0.072(2) Uani 1 1 d D . . . .
H24A H 0.547502 0.720325 0.285065 0.087 Uiso 1 1 calc R U . . .
H24B H 0.495431 0.765273 0.297272 0.087 Uiso 1 1 calc R U . . .
C242 C 0.5487(5) 0.7871(3) 0.2577(2) 0.091(3) Uani 1 1 d D U . . .
H24C H 0.599017 0.789188 0.263839 0.109 Uiso 1 1 calc R U . . .
H24D H 0.546838 0.774649 0.235902 0.109 Uiso 1 1 calc R U . . .
C243 C 0.5171(6) 0.8416(4) 0.2594(3) 0.123(3) Uani 1 1 d D U . . .
H24H H 0.505079 0.848958 0.281331 0.147 Uiso 1 1 calc R U . . .
H24I H 0.472269 0.841285 0.247515 0.147 Uiso 1 1 calc R U . . .
C244 C 0.5617(5) 0.8866(3) 0.2475(2) 0.101(3) Uani 1 1 d D U . . .
H24E H 0.535662 0.920059 0.249798 0.152 Uiso 1 1 calc R U . . .
H24F H 0.605664 0.888485 0.259491 0.152 Uiso 1 1 calc R U . . .
H24G H 0.572736 0.880784 0.225553 0.152 Uiso 1 1 calc R U . . .
N3 N 0.4232(2) 0.75793(18) 0.47375(9) 0.0313(9) Uani 1 1 d . . . . .
C311 C 0.4931(3) 0.7278(2) 0.47372(12) 0.0389(12) Uani 1 1 d D . . . .
H31A H 0.485262 0.693593 0.462896 0.047 Uiso 1 1 calc R U . . .
H31B H 0.527192 0.748325 0.461115 0.047 Uiso 1 1 calc R U . . .
C312 C 0.5273(3) 0.7159(4) 0.50435(15) 0.073(3) Uani 1 1 d D . . . .
H31C H 0.489511 0.714704 0.520230 0.088 Uiso 1 1 calc R U . . .
H31D H 0.547599 0.679717 0.503035 0.088 Uiso 1 1 calc R U . . .
C313 C 0.5833(4) 0.7514(4) 0.51604(15) 0.089(3) Uani 1 1 d D U . . .
H31E H 0.562317 0.785899 0.522166 0.107 Uiso 1 1 calc R U . . .
H31F H 0.618300 0.758104 0.499418 0.107 Uiso 1 1 calc R U . . .
C314 C 0.6210(4) 0.7254(4) 0.54484(14) 0.090(3) Uani 1 1 d D U . . .
H31G H 0.658017 0.749260 0.552478 0.135 Uiso 1 1 calc R U . . .
H31H H 0.586233 0.719272 0.561344 0.135 Uiso 1 1 calc R U . . .
H31I H 0.642101 0.691535 0.538642 0.135 Uiso 1 1 calc R U . . .
C321 C 0.4295(3) 0.8102(2) 0.49017(12) 0.0379(12) Uani 1 1 d . . . . .
H32A H 0.444296 0.803466 0.511869 0.046 Uiso 1 1 calc R U . . .
H32B H 0.382202 0.826953 0.490865 0.046 Uiso 1 1 calc R U . . .
C322 C 0.4812(3) 0.8496(2) 0.47576(12) 0.0355(11) Uani 1 1 d . . . . .
H32C H 0.461268 0.863298 0.456068 0.043 Uiso 1 1 calc R U . . .
H32D H 0.526083 0.831198 0.470903 0.043 Uiso 1 1 calc R U . . .
C323 C 0.4959(3) 0.8959(2) 0.49765(14) 0.0423(13) Uani 1 1 d . . . . .
H32E H 0.450506 0.911506 0.504524 0.051 Uiso 1 1 calc R U . . .
H32F H 0.521016 0.882647 0.516272 0.051 Uiso 1 1 calc R U . . .
C324 C 0.5395(4) 0.9378(3) 0.48237(15) 0.0510(15) Uani 1 1 d . . . . .
H32G H 0.547895 0.966808 0.497059 0.077 Uiso 1 1 calc R U . . .
H32H H 0.584831 0.922583 0.475886 0.077 Uiso 1 1 calc R U . . .
H32I H 0.514364 0.951425 0.464145 0.077 Uiso 1 1 calc R U . . .
C331 C 0.4036(3) 0.7656(2) 0.43982(11) 0.0309(10) Uani 1 1 d . . . . .
H33A H 0.400252 0.730289 0.429878 0.037 Uiso 1 1 calc R U . . .
H33B H 0.442368 0.785197 0.429448 0.037 Uiso 1 1 calc R U . . .
C332 C 0.3348(3) 0.7953(3) 0.43412(13) 0.0472(14) Uani 1 1 d . U . . .
H33C H 0.297080 0.779595 0.447151 0.057 Uiso 1 1 calc R U . . .
H33D H 0.340651 0.832823 0.440340 0.057 Uiso 1 1 calc R U . . .
C333 C 0.3128(4) 0.7927(3) 0.40022(15) 0.0570(16) Uani 1 1 d . U . . .
H33E H 0.278751 0.821816 0.396327 0.068 Uiso 1 1 calc R U . . .
H33F H 0.355078 0.799827 0.387318 0.068 Uiso 1 1 calc R U . . .
C334 C 0.2810(5) 0.7433(4) 0.3895(2) 0.086(2) Uani 1 1 d . U . . .
H33G H 0.269081 0.746356 0.367460 0.129 Uiso 1 1 calc R U . . .
H33H H 0.314579 0.714085 0.392462 0.129 Uiso 1 1 calc R U . . .
H33I H 0.237976 0.736154 0.401503 0.129 Uiso 1 1 calc R U . . .
C341 C 0.3663(3) 0.7270(3) 0.49105(12) 0.0415(13) Uani 1 1 d . . . . .
H34A H 0.323059 0.749040 0.491916 0.050 Uiso 1 1 calc R U . . .
H34B H 0.382462 0.721375 0.512678 0.050 Uiso 1 1 calc R U . . .
C342 C 0.3471(4) 0.6732(4) 0.47715(15) 0.072(2) Uani 1 1 d . U . . .
H34C H 0.331366 0.678054 0.455399 0.086 Uiso 1 1 calc R U . . .
H34D H 0.389330 0.650033 0.477017 0.086 Uiso 1 1 calc R U . . .
C343 C 0.2885(4) 0.6468(4) 0.49572(19) 0.091(2) Uani 1 1 d D U . . .
H34E H 0.294170 0.607774 0.494465 0.109 Uiso 1 1 calc R U . . .
H34F H 0.292925 0.657213 0.517799 0.109 Uiso 1 1 calc R U . . .
C344 C 0.2194(5) 0.6611(5) 0.4846(2) 0.110(3) Uani 1 1 d D U . . .
H34G H 0.183428 0.643172 0.497251 0.165 Uiso 1 1 calc R U . . .
H34H H 0.213198 0.699569 0.486244 0.165 Uiso 1 1 calc R U . . .
H34I H 0.214442 0.650136 0.462913 0.165 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 O5 1.530(3) . ?
P1 O4 1.531(3) . ?
P1 O6 1.534(3) . ?
P1 O7 1.560(3) . ?
Mo1 O23 1.702(3) . ?
Mo1 O14 1.789(3) . ?
Mo1 O8 1.873(3) . ?
Mo1 O13 1.881(3) . ?
Mo1 N1A 2.265(4) . ?
Mo1 O4 2.375(3) . ?
Mo2 O1 1.710(3) . ?
Mo2 O24 1.711(3) . ?
Mo2 O8 1.930(3) . ?
Mo2 O9 1.957(3) . ?
Mo2 O15 2.210(3) . ?
Mo2 O5 2.329(3) . ?
Mo3 O25 1.697(3) . ?
Mo3 O16 1.791(3) . ?
Mo3 O10 1.878(3) . ?
Mo3 O9 1.878(3) . ?
Mo3 N2A 2.265(4) . ?
Mo3 O5 2.356(3) . ?
Mo4 O26 1.710(3) . ?
Mo4 O2 1.714(4) . ?
Mo4 O10 1.920(3) . ?
Mo4 O11 1.951(4) . ?
Mo4 O17 2.223(3) . ?
Mo4 O6 2.311(3) . ?
Mo5 O27 1.697(4) . ?
Mo5 O18 1.791(3) . ?
Mo5 O12 1.868(3) . ?
Mo5 O11 1.881(3) . ?
Mo5 N3A 2.245(4) . ?
Mo5 O6 2.389(3) . ?
Mo6 O28 1.702(4) . ?
Mo6 O3 1.707(4) . ?
Mo6 O12 1.943(3) . ?
Mo6 O13 1.951(3) . ?
Mo6 O19 2.216(3) . ?
Mo6 O4 2.329(3) . ?
Mo7 O29 1.701(3) . ?
Mo7 O15 1.769(3) . ?
Mo7 O20 1.834(3) . ?
Mo7 O22 2.051(3) . ?
Mo7 O14 2.081(3) . ?
Mo7 O7 2.412(3) . ?
Mo8 O30 1.699(3) . ?
Mo8 O17 1.772(3) . ?
Mo8 O21 1.836(3) . ?
Mo8 O20 2.047(3) . ?
Mo8 O16 2.075(3) . ?
Mo8 O7 2.389(3) . ?
Mo9 O31 1.698(3) . ?
Mo9 O19 1.765(3) . ?
Mo9 O22 1.833(3) . ?
Mo9 O18 2.059(3) . ?
Mo9 O21 2.061(3) . ?
Mo9 O7 2.409(3) . ?
C1A C2A 1.352(8) . ?
C1A N4A 1.376(7) . ?
C2A N1A 1.368(6) . ?
C3A N1A 1.326(6) . ?
C3A N4A 1.346(6) . ?
C4A C5A 1.351(8) . ?
C4A N5A 1.368(8) . ?
C5A N2A 1.374(7) . ?
C6A N2A 1.327(7) . ?
C6A N5A 1.348(6) . ?
C7A C8A 1.351(8) . ?
C7A N6A 1.380(7) . ?
C8A N3A 1.372(6) . ?
C9A N3A 1.325(6) . ?
C9A N6A 1.334(7) . ?
C10A N5A 1.463(7) . ?
C10A C13A 1.516(7) . ?
C11A N6A 1.480(7) . ?
C11A C15A 1.490(8) . ?
C12A N4A 1.475(7) . ?
C12A C17A 1.503(8) . ?
C13A C14A 1.368(8) . ?
C13A C18A 1.410(8) . ?
C14A C15A 1.419(8) . ?
C15A C16A 1.368(8) . ?
C16A C17A 1.404(9) . ?
C17A C18A 1.385(8) . ?
C1B C2B 1.490(9) . ?
C1B Cl1B 1.788(7) . ?
C2B Cl2B 1.785(7) . ?
C1C C2C 1.528(12) . ?
C1C Cl1C 1.764(9) . ?
C2C Cl2C 1.756(8) . ?
N1 C141 1.509(7) . ?
N1 C111 1.528(7) . ?
N1 C121 1.531(7) . ?
N1 C131 1.535(7) . ?
C111 C112 1.504(8) . ?
C112 C113 1.524(9) . ?
C113 C114 1.518(10) . ?
C121 C122 1.516(9) . ?
C122 C123 1.533(8) . ?
C123 C124 1.500(12) . ?
C131 C132 1.533(7) . ?
C132 C133 1.517(8) . ?
C133 C134 1.540(9) . ?
C141 C142 1.530(8) . ?
C142 C143 1.521(9) . ?
C143 C144 1.489(10) . ?
N2 C221 1.500(11) . ?
N2 C241 1.516(9) . ?
N2 C231 1.521(9) . ?
N2 C211 1.536(8) . ?
C211 C212 1.524(10) . ?
C212 C213 1.517(11) . ?
C213 C214 1.507(12) . ?
C221 C222 1.488(13) . ?
C222 C223 1.484(13) . ?
C223 C224 1.570(15) . ?
C231 C232 1.514(10) . ?
C232 C233 1.470(14) . ?
C233 C234 1.481(8) . ?
C241 C242 1.530(11) . ?
C242 C243 1.498(8) . ?
C243 C244 1.504(8) . ?
N3 C321 1.501(7) . ?
N3 C331 1.519(6) . ?
N3 C341 1.523(6) . ?
N3 C311 1.525(7) . ?
C311 C312 1.500(6) . ?
C312 C313 1.475(8) . ?
C313 C314 1.574(7) . ?
C321 C322 1.524(8) . ?
C322 C323 1.526(7) . ?
C323 C324 1.492(9) . ?
C331 C332 1.520(8) . ?
C332 C333 1.519(8) . ?
C333 C334 1.458(12) . ?
C341 C342 1.526(10) . ?
C342 C343 1.519(9) . ?
C343 C344 1.438(8) . ?

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 P1 O4 110.47(17) . . ?
O5 P1 O6 110.68(17) . . ?
O4 P1 O6 110.84(18) . . ?
O5 P1 O7 107.84(18) . . ?
O4 P1 O7 108.69(17) . . ?
O6 P1 O7 108.23(17) . . ?
O23 Mo1 O14 103.54(15) . . ?
O23 Mo1 O8 102.81(15) . . ?
O14 Mo1 O8 93.72(14) . . ?
O23 Mo1 O13 99.69(16) . . ?
O14 Mo1 O13 99.96(14) . . ?
O8 Mo1 O13 150.07(14) . . ?
O23 Mo1 N1A 88.91(16) . . ?
O14 Mo1 N1A 167.17(14) . . ?
O8 Mo1 N1A 80.29(15) . . ?
O13 Mo1 N1A 80.66(15) . . ?
O23 Mo1 O4 167.28(15) . . ?
O14 Mo1 O4 87.88(12) . . ?
O8 Mo1 O4 81.71(12) . . ?
O13 Mo1 O4 72.41(12) . . ?
N1A Mo1 O4 80.07(12) . . ?
O1 Mo2 O24 103.90(17) . . ?
O1 Mo2 O8 95.04(15) . . ?
O24 Mo2 O8 101.23(15) . . ?
O1 Mo2 O9 98.65(15) . . ?
O24 Mo2 O9 96.33(15) . . ?
O8 Mo2 O9 154.41(13) . . ?
O1 Mo2 O15 163.61(15) . . ?
O24 Mo2 O15 92.27(15) . . ?
O8 Mo2 O15 78.95(13) . . ?
O9 Mo2 O15 81.92(13) . . ?
O1 Mo2 O5 88.34(14) . . ?
O24 Mo2 O5 164.79(15) . . ?
O8 Mo2 O5 86.39(12) . . ?
O9 Mo2 O5 72.57(12) . . ?
O15 Mo2 O5 76.15(11) . . ?
O25 Mo3 O16 103.40(16) . . ?
O25 Mo3 O10 103.20(15) . . ?
O16 Mo3 O10 93.04(15) . . ?
O25 Mo3 O9 98.30(15) . . ?
O16 Mo3 O9 101.19(14) . . ?
O10 Mo3 O9 150.67(14) . . ?
O25 Mo3 N2A 89.52(16) . . ?
O16 Mo3 N2A 165.98(15) . . ?
O10 Mo3 N2A 78.52(15) . . ?
O9 Mo3 N2A 81.98(15) . . ?
O25 Mo3 O5 166.82(14) . . ?
O16 Mo3 O5 88.36(12) . . ?
O10 Mo3 O5 81.77(12) . . ?
O9 Mo3 O5 73.22(13) . . ?
N2A Mo3 O5 79.43(13) . . ?
O26 Mo4 O2 102.79(17) . . ?
O26 Mo4 O10 99.94(15) . . ?
O2 Mo4 O10 96.55(16) . . ?
O26 Mo4 O11 97.35(15) . . ?
O2 Mo4 O11 99.01(16) . . ?
O10 Mo4 O11 153.52(13) . . ?
O26 Mo4 O17 92.52(15) . . ?
O2 Mo4 O17 164.54(13) . . ?
O10 Mo4 O17 78.42(13) . . ?
O11 Mo4 O17 80.94(13) . . ?
O26 Mo4 O6 166.35(15) . . ?
O2 Mo4 O6 88.51(14) . . ?
O10 Mo4 O6 86.15(12) . . ?
O11 Mo4 O6 73.02(12) . . ?
O17 Mo4 O6 76.64(11) . . ?
O27 Mo5 O18 103.38(17) . . ?
O27 Mo5 O12 103.58(16) . . ?
O18 Mo5 O12 93.21(14) . . ?
O27 Mo5 O11 99.50(16) . . ?
O18 Mo5 O11 101.10(15) . . ?
O12 Mo5 O11 149.16(15) . . ?
O27 Mo5 N3A 88.93(17) . . ?
O18 Mo5 N3A 166.94(15) . . ?
O12 Mo5 N3A 79.48(15) . . ?
O11 Mo5 N3A 80.78(15) . . ?
O27 Mo5 O6 167.19(15) . . ?
O18 Mo5 O6 88.10(13) . . ?
O12 Mo5 O6 81.11(13) . . ?
O11 Mo5 O6 72.32(12) . . ?
N3A Mo5 O6 80.13(13) . . ?
O28 Mo6 O3 103.90(18) . . ?
O28 Mo6 O12 99.96(16) . . ?
O3 Mo6 O12 95.39(16) . . ?
O28 Mo6 O13 97.87(16) . . ?
O3 Mo6 O13 99.44(15) . . ?
O12 Mo6 O13 153.30(14) . . ?
O28 Mo6 O19 92.02(15) . . ?
O3 Mo6 O19 163.74(15) . . ?
O12 Mo6 O19 78.33(13) . . ?
O13 Mo6 O19 81.34(12) . . ?
O28 Mo6 O4 166.02(15) . . ?
O3 Mo6 O4 87.86(15) . . ?
O12 Mo6 O4 86.19(12) . . ?
O13 Mo6 O4 72.39(12) . . ?
O19 Mo6 O4 76.84(11) . . ?
O29 Mo7 O15 104.94(16) . . ?
O29 Mo7 O20 102.56(15) . . ?
O15 Mo7 O20 101.61(14) . . ?
O29 Mo7 O22 98.37(15) . . ?
O15 Mo7 O22 152.79(14) . . ?
O20 Mo7 O22 86.55(13) . . ?
O29 Mo7 O14 99.59(15) . . ?
O15 Mo7 O14 84.94(13) . . ?
O20 Mo7 O14 154.30(13) . . ?
O22 Mo7 O14 77.43(12) . . ?
O29 Mo7 O7 169.71(14) . . ?
O15 Mo7 O7 85.35(13) . . ?
O20 Mo7 O7 75.00(12) . . ?
O22 Mo7 O7 71.62(12) . . ?
O14 Mo7 O7 80.89(11) . . ?
O30 Mo8 O17 103.82(15) . . ?
O30 Mo8 O21 102.36(15) . . ?
O17 Mo8 O21 101.45(15) . . ?
O30 Mo8 O20 98.18(14) . . ?
O17 Mo8 O20 154.12(13) . . ?
O21 Mo8 O20 86.76(13) . . ?
O30 Mo8 O16 98.38(15) . . ?
O17 Mo8 O16 85.77(14) . . ?
O21 Mo8 O16 155.60(12) . . ?
O20 Mo8 O16 77.63(12) . . ?
O30 Mo8 O7 170.20(13) . . ?
O17 Mo8 O7 85.92(12) . . ?
O21 Mo8 O7 76.37(12) . . ?
O20 Mo8 O7 72.09(11) . . ?
O16 Mo8 O7 81.00(11) . . ?
O31 Mo9 O19 104.16(16) . . ?
O31 Mo9 O22 101.75(16) . . ?
O19 Mo9 O22 100.78(14) . . ?
O31 Mo9 O18 100.25(15) . . ?
O19 Mo9 O18 86.13(14) . . ?
O22 Mo9 O18 154.48(14) . . ?
O31 Mo9 O21 98.20(15) . . ?
O19 Mo9 O21 154.28(14) . . ?
O22 Mo9 O21 86.72(13) . . ?
O18 Mo9 O21 77.46(13) . . ?
O31 Mo9 O7 169.90(14) . . ?
O19 Mo9 O7 85.91(13) . . ?
O22 Mo9 O7 75.15(12) . . ?
O18 Mo9 O7 80.95(12) . . ?
O21 Mo9 O7 72.17(11) . . ?
P1 O4 Mo6 129.65(17) . . ?
P1 O4 Mo1 125.54(18) . . ?
Mo6 O4 Mo1 91.69(10) . . ?
P1 O5 Mo2 130.25(16) . . ?
P1 O5 Mo3 125.63(17) . . ?
Mo2 O5 Mo3 91.71(11) . . ?
P1 O6 Mo4 130.31(18) . . ?
P1 O6 Mo5 124.99(18) . . ?
Mo4 O6 Mo5 91.56(10) . . ?
P1 O7 Mo8 125.50(16) . . ?
P1 O7 Mo9 124.84(17) . . ?
Mo8 O7 Mo9 90.20(10) . . ?
P1 O7 Mo7 124.93(16) . . ?
Mo8 O7 Mo7 90.34(10) . . ?
Mo9 O7 Mo7 90.21(10) . . ?
Mo1 O8 Mo2 152.16(18) . . ?
Mo3 O9 Mo2 122.47(18) . . ?
Mo3 O10 Mo4 153.37(19) . . ?
Mo5 O11 Mo4 123.08(16) . . ?
Mo5 O12 Mo6 153.20(19) . . ?
Mo1 O13 Mo6 123.47(16) . . ?
Mo1 O14 Mo7 144.42(18) . . ?
Mo7 O15 Mo2 155.28(19) . . ?
Mo3 O16 Mo8 143.89(18) . . ?
Mo8 O17 Mo4 153.77(17) . . ?
Mo5 O18 Mo9 144.31(17) . . ?
Mo9 O19 Mo6 154.21(18) . . ?
Mo7 O20 Mo8 122.56(16) . . ?
Mo8 O21 Mo9 121.27(16) . . ?
Mo9 O22 Mo7 123.01(17) . . ?
C2A C1A N4A 106.6(5) . . ?
C1A C2A N1A 109.2(5) . . ?
N1A C3A N4A 110.4(4) . . ?
C5A C4A N5A 106.9(5) . . ?
C4A C5A N2A 109.1(5) . . ?
N2A C6A N5A 110.6(5) . . ?
C8A C7A N6A 105.7(5) . . ?
C7A C8A N3A 109.3(5) . . ?
N3A C9A N6A 110.0(5) . . ?
N5A C10A C13A 112.3(4) . . ?
N6A C11A C15A 110.4(4) . . ?
N4A C12A C17A 110.4(4) . . ?
C14A C13A C18A 119.5(5) . . ?
C14A C13A C10A 121.1(5) . . ?
C18A C13A C10A 119.4(5) . . ?
C13A C14A C15A 121.3(5) . . ?
C16A C15A C14A 118.5(6) . . ?
C16A C15A C11A 121.6(5) . . ?
C14A C15A C11A 119.8(5) . . ?
C15A C16A C17A 121.1(5) . . ?
C18A C17A C16A 119.8(5) . . ?
C18A C17A C12A 120.9(6) . . ?
C16A C17A C12A 119.3(5) . . ?
C17A C18A C13A 119.8(6) . . ?
C3A N1A C2A 106.6(4) . . ?
C3A N1A Mo1 127.6(3) . . ?
C2A N1A Mo1 125.8(3) . . ?
C6A N2A C5A 106.1(4) . . ?
C6A N2A Mo3 126.0(3) . . ?
C5A N2A Mo3 127.7(4) . . ?
C9A N3A C8A 106.7(4) . . ?
C9A N3A Mo5 126.0(3) . . ?
C8A N3A Mo5 127.2(3) . . ?
C3A N4A C1A 107.2(5) . . ?
C3A N4A C12A 126.7(4) . . ?
C1A N4A C12A 126.0(5) . . ?
C6A N5A C4A 107.2(5) . . ?
C6A N5A C10A 125.7(5) . . ?
C4A N5A C10A 127.0(5) . . ?
C9A N6A C7A 108.3(5) . . ?
C9A N6A C11A 125.1(5) . . ?
C7A N6A C11A 126.5(5) . . ?
C2B C1B Cl1B 112.8(5) . . ?
C1B C2B Cl2B 113.3(5) . . ?
C2C C1C Cl1C 111.8(6) . . ?
C1C C2C Cl2C 114.0(6) . . ?
C141 N1 C111 108.6(4) . . ?
C141 N1 C121 109.8(4) . . ?
C111 N1 C121 111.0(4) . . ?
C141 N1 C131 111.0(4) . . ?
C111 N1 C131 108.3(4) . . ?
C121 N1 C131 108.1(4) . . ?
C112 C111 N1 116.0(5) . . ?
C111 C112 C113 110.0(5) . . ?
C114 C113 C112 113.0(6) . . ?
C122 C121 N1 115.4(5) . . ?
C121 C122 C123 109.7(6) . . ?
C124 C123 C122 111.3(7) . . ?
C132 C131 N1 115.0(4) . . ?
C133 C132 C131 109.4(5) . . ?
C132 C133 C134 110.2(6) . . ?
N1 C141 C142 115.9(5) . . ?
C143 C142 C141 111.0(5) . . ?
C144 C143 C142 114.6(6) . . ?
C221 N2 C241 107.3(5) . . ?
C221 N2 C231 111.4(6) . . ?
C241 N2 C231 112.6(6) . . ?
C221 N2 C211 110.7(7) . . ?
C241 N2 C211 108.7(5) . . ?
C231 N2 C211 106.1(4) . . ?
C212 C211 N2 115.2(5) . . ?
C213 C212 C211 111.1(6) . . ?
C214 C213 C212 112.9(7) . . ?
C222 C221 N2 113.2(6) . . ?
C223 C222 C221 110.0(9) . . ?
C222 C223 C224 110.1(10) . . ?
C232 C231 N2 113.7(6) . . ?
C233 C232 C231 114.8(9) . . ?
C232 C233 C234 117.6(9) . . ?
N2 C241 C242 120.2(6) . . ?
C243 C242 C241 113.7(8) . . ?
C242 C243 C244 116.8(8) . . ?
C321 N3 C331 111.1(4) . . ?
C321 N3 C341 106.0(4) . . ?
C331 N3 C341 111.3(4) . . ?
C321 N3 C311 111.7(4) . . ?
C331 N3 C311 105.9(4) . . ?
C341 N3 C311 110.9(4) . . ?
C312 C311 N3 118.3(5) . . ?
C313 C312 C311 119.3(6) . . ?
C312 C313 C314 109.9(7) . . ?
N3 C321 C322 115.5(4) . . ?
C321 C322 C323 111.3(4) . . ?
C324 C323 C322 111.7(5) . . ?
N3 C331 C332 115.3(4) . . ?
C333 C332 C331 111.7(5) . . ?
C334 C333 C332 116.9(7) . . ?
N3 C341 C342 115.5(5) . . ?
C343 C342 C341 110.9(7) . . ?
C344 C343 C342 112.3(8) . . ?

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
O5 P1 O4 Mo6 168.17(19) . . . . ?
O6 P1 O4 Mo6 45.1(3) . . . . ?
O7 P1 O4 Mo6 -73.7(2) . . . . ?
O5 P1 O4 Mo1 -62.1(2) . . . . ?
O6 P1 O4 Mo1 174.82(18) . . . . ?
O7 P1 O4 Mo1 56.0(2) . . . . ?
O4 P1 O5 Mo2 44.0(3) . . . . ?
O6 P1 O5 Mo2 167.2(2) . . . . ?
O7 P1 O5 Mo2 -74.6(2) . . . . ?
O4 P1 O5 Mo3 174.93(18) . . . . ?
O6 P1 O5 Mo3 -61.9(2) . . . . ?
O7 P1 O5 Mo3 56.3(2) . . . . ?
O5 P1 O6 Mo4 44.2(3) . . . . ?
O4 P1 O6 Mo4 167.1(2) . . . . ?
O7 P1 O6 Mo4 -73.8(3) . . . . ?
O5 P1 O6 Mo5 173.80(18) . . . . ?
O4 P1 O6 Mo5 -63.3(2) . . . . ?
O7 P1 O6 Mo5 55.8(2) . . . . ?
O5 P1 O7 Mo8 -67.5(2) . . . . ?
O4 P1 O7 Mo8 172.70(18) . . . . ?
O6 P1 O7 Mo8 52.3(2) . . . . ?
O5 P1 O7 Mo9 172.38(16) . . . . ?
O4 P1 O7 Mo9 52.6(2) . . . . ?
O6 P1 O7 Mo9 -67.8(2) . . . . ?
O5 P1 O7 Mo7 53.0(2) . . . . ?
O4 P1 O7 Mo7 -66.8(2) . . . . ?
O6 P1 O7 Mo7 172.72(18) . . . . ?
O23 Mo1 O8 Mo2 138.6(4) . . . . ?
O14 Mo1 O8 Mo2 33.8(4) . . . . ?
O13 Mo1 O8 Mo2 -83.6(5) . . . . ?
N1A Mo1 O8 Mo2 -134.8(4) . . . . ?
O4 Mo1 O8 Mo2 -53.5(4) . . . . ?
O25 Mo3 O9 Mo2 168.3(2) . . . . ?
O16 Mo3 O9 Mo2 -86.2(2) . . . . ?
O10 Mo3 O9 Mo2 31.4(4) . . . . ?
N2A Mo3 O9 Mo2 80.0(2) . . . . ?
O5 Mo3 O9 Mo2 -1.35(17) . . . . ?
O25 Mo3 O10 Mo4 141.1(4) . . . . ?
O16 Mo3 O10 Mo4 36.5(4) . . . . ?
O9 Mo3 O10 Mo4 -82.9(5) . . . . ?
N2A Mo3 O10 Mo4 -132.2(4) . . . . ?
O5 Mo3 O10 Mo4 -51.4(4) . . . . ?
O27 Mo5 O11 Mo4 168.4(2) . . . . ?
O18 Mo5 O11 Mo4 -85.8(2) . . . . ?
O12 Mo5 O11 Mo4 30.3(4) . . . . ?
N3A Mo5 O11 Mo4 81.0(2) . . . . ?
O6 Mo5 O11 Mo4 -1.47(17) . . . . ?
O27 Mo5 O12 Mo6 138.6(5) . . . . ?
O18 Mo5 O12 Mo6 34.0(5) . . . . ?
O11 Mo5 O12 Mo6 -84.1(5) . . . . ?
N3A Mo5 O12 Mo6 -135.1(5) . . . . ?
O6 Mo5 O12 Mo6 -53.6(4) . . . . ?
O23 Mo1 O13 Mo6 167.7(2) . . . . ?
O14 Mo1 O13 Mo6 -86.6(2) . . . . ?
O8 Mo1 O13 Mo6 29.3(4) . . . . ?
N1A Mo1 O13 Mo6 80.4(2) . . . . ?
O4 Mo1 O13 Mo6 -2.03(16) . . . . ?
O23 Mo1 O14 Mo7 -128.1(3) . . . . ?
O8 Mo1 O14 Mo7 -24.0(3) . . . . ?
O13 Mo1 O14 Mo7 129.3(3) . . . . ?
N1A Mo1 O14 Mo7 37.6(9) . . . . ?
O4 Mo1 O14 Mo7 57.6(3) . . . . ?
O29 Mo7 O15 Mo2 -135.1(4) . . . . ?
O20 Mo7 O15 Mo2 118.4(4) . . . . ?
O22 Mo7 O15 Mo2 13.0(6) . . . . ?
O14 Mo7 O15 Mo2 -36.5(4) . . . . ?
O7 Mo7 O15 Mo2 44.7(4) . . . . ?
O25 Mo3 O16 Mo8 -129.7(3) . . . . ?
O10 Mo3 O16 Mo8 -25.3(3) . . . . ?
O9 Mo3 O16 Mo8 128.9(3) . . . . ?
N2A Mo3 O16 Mo8 27.1(7) . . . . ?
O5 Mo3 O16 Mo8 56.3(3) . . . . ?
O30 Mo8 O17 Mo4 -134.9(4) . . . . ?
O21 Mo8 O17 Mo4 119.2(4) . . . . ?
O20 Mo8 O17 Mo4 12.6(6) . . . . ?
O16 Mo8 O17 Mo4 -37.3(4) . . . . ?
O7 Mo8 O17 Mo4 44.0(4) . . . . ?
O27 Mo5 O18 Mo9 -128.1(3) . . . . ?
O12 Mo5 O18 Mo9 -23.3(3) . . . . ?
O11 Mo5 O18 Mo9 129.3(3) . . . . ?
N3A Mo5 O18 Mo9 32.2(9) . . . . ?
O6 Mo5 O18 Mo9 57.7(3) . . . . ?
O31 Mo9 O19 Mo6 -136.2(4) . . . . ?
O22 Mo9 O19 Mo6 118.7(4) . . . . ?
O18 Mo9 O19 Mo6 -36.6(4) . . . . ?
O21 Mo9 O19 Mo6 13.5(7) . . . . ?
O7 Mo9 O19 Mo6 44.6(4) . . . . ?
O29 Mo7 O20 Mo8 168.99(19) . . . . ?
O15 Mo7 O20 Mo8 -82.6(2) . . . . ?
O22 Mo7 O20 Mo8 71.17(19) . . . . ?
O14 Mo7 O20 Mo8 20.1(4) . . . . ?
O7 Mo7 O20 Mo8 -0.71(16) . . . . ?
O30 Mo8 O21 Mo9 169.59(18) . . . . ?
O17 Mo8 O21 Mo9 -83.32(19) . . . . ?
O20 Mo8 O21 Mo9 71.91(19) . . . . ?
O16 Mo8 O21 Mo9 22.0(4) . . . . ?
O7 Mo8 O21 Mo9 -0.44(16) . . . . ?
O31 Mo9 O22 Mo7 169.14(19) . . . . ?
O19 Mo9 O22 Mo7 -83.8(2) . . . . ?
O18 Mo9 O22 Mo7 20.1(4) . . . . ?
O21 Mo9 O22 Mo7 71.44(19) . . . . ?
O7 Mo9 O22 Mo7 -0.97(16) . . . . ?
N4A C1A C2A N1A 0.3(8) . . . . ?
N5A C4A C5A N2A 1.6(7) . . . . ?
N6A C7A C8A N3A -0.3(6) . . . . ?
N5A C10A C13A C14A -112.5(6) . . . . ?
N5A C10A C13A C18A 66.8(6) . . . . ?
C18A C13A C14A C15A 1.1(8) . . . . ?
C10A C13A C14A C15A -179.6(5) . . . . ?
C13A C14A C15A C16A -0.4(8) . . . . ?
C13A C14A C15A C11A -177.8(5) . . . . ?
N6A C11A C15A C16A -115.1(6) . . . . ?
N6A C11A C15A C14A 62.3(7) . . . . ?
C14A C15A C16A C17A -0.7(8) . . . . ?
C11A C15A C16A C17A 176.7(5) . . . . ?
C15A C16A C17A C18A 1.1(8) . . . . ?
C15A C16A C17A C12A -177.8(5) . . . . ?
N4A C12A C17A C18A -106.8(6) . . . . ?
N4A C12A C17A C16A 72.1(7) . . . . ?
C16A C17A C18A C13A -0.3(8) . . . . ?
C12A C17A C18A C13A 178.6(5) . . . . ?
C14A C13A C18A C17A -0.8(8) . . . . ?
C10A C13A C18A C17A 179.9(5) . . . . ?
N4A C3A N1A C2A 0.0(6) . . . . ?
N4A C3A N1A Mo1 177.1(3) . . . . ?
C1A C2A N1A C3A -0.2(7) . . . . ?
C1A C2A N1A Mo1 -177.4(4) . . . . ?
N5A C6A N2A C5A 1.6(6) . . . . ?
N5A C6A N2A Mo3 177.6(3) . . . . ?
C4A C5A N2A C6A -2.0(6) . . . . ?
C4A C5A N2A Mo3 -177.9(4) . . . . ?
N6A C9A N3A C8A 1.4(6) . . . . ?
N6A C9A N3A Mo5 178.7(3) . . . . ?
C7A C8A N3A C9A -0.7(6) . . . . ?
C7A C8A N3A Mo5 -178.0(4) . . . . ?
N1A C3A N4A C1A 0.2(7) . . . . ?
N1A C3A N4A C12A -177.0(5) . . . . ?
C2A C1A N4A C3A -0.3(7) . . . . ?
C2A C1A N4A C12A 176.9(6) . . . . ?
C17A C12A N4A C3A 52.6(8) . . . . ?
C17A C12A N4A C1A -124.0(6) . . . . ?
N2A C6A N5A C4A -0.7(6) . . . . ?
N2A C6A N5A C10A 180.0(4) . . . . ?
C5A C4A N5A C6A -0.6(6) . . . . ?
C5A C4A N5A C10A 178.8(5) . . . . ?
C13A C10A N5A C6A 55.0(7) . . . . ?
C13A C10A N5A C4A -124.2(6) . . . . ?
N3A C9A N6A C7A -1.6(6) . . . . ?
N3A C9A N6A C11A -176.9(5) . . . . ?
C8A C7A N6A C9A 1.1(6) . . . . ?
C8A C7A N6A C11A 176.4(5) . . . . ?
C15A C11A N6A C9A 58.7(7) . . . . ?
C15A C11A N6A C7A -115.8(6) . . . . ?
Cl1B C1B C2B Cl2B 64.8(7) . . . . ?
Cl1C C1C C2C Cl2C -65.2(9) . . . . ?
C141 N1 C111 C112 -61.4(6) . . . . ?
C121 N1 C111 C112 59.4(6) . . . . ?
C131 N1 C111 C112 178.0(5) . . . . ?
N1 C111 C112 C113 -170.2(6) . . . . ?
C111 C112 C113 C114 -179.7(6) . . . . ?
C141 N1 C121 C122 172.8(5) . . . . ?
C111 N1 C121 C122 52.6(6) . . . . ?
C131 N1 C121 C122 -66.0(6) . . . . ?
N1 C121 C122 C123 174.3(5) . . . . ?
C121 C122 C123 C124 178.5(6) . . . . ?
C141 N1 C131 C132 -46.3(6) . . . . ?
C111 N1 C131 C132 72.7(6) . . . . ?
C121 N1 C131 C132 -166.9(5) . . . . ?
N1 C131 C132 C133 -165.5(5) . . . . ?
C131 C132 C133 C134 -167.6(6) . . . . ?
C111 N1 C141 C142 -176.0(5) . . . . ?
C121 N1 C141 C142 62.4(7) . . . . ?
C131 N1 C141 C142 -57.1(6) . . . . ?
N1 C141 C142 C143 170.6(5) . . . . ?
C141 C142 C143 C144 -65.8(8) . . . . ?
C221 N2 C211 C212 -60.4(9) . . . . ?
C241 N2 C211 C212 57.3(9) . . . . ?
C231 N2 C211 C212 178.6(7) . . . . ?
N2 C211 C212 C213 170.1(8) . . . . ?
C211 C212 C213 C214 -171.1(9) . . . . ?
C241 N2 C221 C222 -175.0(8) . . . . ?
C231 N2 C221 C222 61.3(9) . . . . ?
C211 N2 C221 C222 -56.5(9) . . . . ?
N2 C221 C222 C223 -165.6(8) . . . . ?
C221 C222 C223 C224 72.4(12) . . . . ?
C221 N2 C231 C232 54.2(10) . . . . ?
C241 N2 C231 C232 -66.4(9) . . . . ?
C211 N2 C231 C232 174.7(8) . . . . ?
N2 C231 C232 C233 160.6(9) . . . . ?
C231 C232 C233 C234 51.4(15) . . . . ?
C221 N2 C241 C242 170.8(7) . . . . ?
C231 N2 C241 C242 -66.3(8) . . . . ?
C211 N2 C241 C242 51.0(9) . . . . ?
N2 C241 C242 C243 88.3(10) . . . . ?
C241 C242 C243 C244 162.8(9) . . . . ?
C321 N3 C311 C312 56.8(6) . . . . ?
C331 N3 C311 C312 177.9(5) . . . . ?
C341 N3 C311 C312 -61.2(6) . . . . ?
N3 C311 C312 C313 -96.5(8) . . . . ?
C311 C312 C313 C314 -169.1(7) . . . . ?
C331 N3 C321 C322 -55.8(6) . . . . ?
C341 N3 C321 C322 -176.8(5) . . . . ?
C311 N3 C321 C322 62.2(6) . . . . ?
N3 C321 C322 C323 -167.5(5) . . . . ?
C321 C322 C323 C324 -173.2(5) . . . . ?
C321 N3 C331 C332 -58.5(6) . . . . ?
C341 N3 C331 C332 59.3(6) . . . . ?
C311 N3 C331 C332 -180.0(5) . . . . ?
N3 C331 C332 C333 -170.0(5) . . . . ?
C331 C332 C333 C334 77.3(8) . . . . ?
C321 N3 C341 C342 176.2(6) . . . . ?
C331 N3 C341 C342 55.3(7) . . . . ?
C311 N3 C341 C342 -62.4(7) . . . . ?
N3 C341 C342 C343 -178.3(6) . . . . ?
C341 C342 C343 C344 89.3(10) . . . . ?

_refine_diff_density_max         2.780
_refine_diff_density_min         -1.853
_refine_diff_density_rms         0.167



####################################################################### 
# 
# 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_Compound_II
_database_code_depnum_ccdc_archive 'CCDC 2345495'
loop_
_audit_author_name
_audit_author_address
'Kosuke Suzuki'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2024-04-03 deposited with the CCDC.	2024-05-16 downloaded from the CCDC.
;
_audit_creation_date             2024-02-20
_audit_creation_method           'Olex2 1.5'

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C36 H30 Mo18 N12 O62 P2, 3(C16 H36 N), 4(C2 H4 Cl2)'
_chemical_formula_sum            'C92 H154 Cl8 Mo18 N15 O62 P2'
_chemical_formula_weight         4534.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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 0.0555 0.0531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo 0.0279 1.8749 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0005 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0349 0.0309 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   27.1448(3)
_cell_length_b                   27.3825(3)
_cell_length_c                   29.9056(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.6111(13)
_cell_angle_gamma                90
_cell_volume                     21848.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36664
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      14.9900
_cell_measurement_theta_min      0.6970
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    1.526
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8916
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            302178
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        14.390
_diffrn_reflns_theta_max         15.003
_diffrn_reflns_theta_min         0.653
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00 180.00   0.50    1.00    --    0.00  45.00   0.00  360
  2  ω      0.00 180.00   0.50    1.00    --    0.00  45.00 -90.00  360
;
_diffrn_measurement_device       'SPring-8 BL02B1'
_diffrn_measurement_device_type  Synchrotron
_diffrn_radiation_monochromator  Si(311)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4142
_diffrn_detector                 'PILATUS3 X CdTe 1M'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0110553000
_diffrn_orient_matrix_UB_12      -0.0044720000
_diffrn_orient_matrix_UB_13      0.0069895000
_diffrn_orient_matrix_UB_21      0.0010397000
_diffrn_orient_matrix_UB_22      0.0132354000
_diffrn_orient_matrix_UB_23      0.0068176000
_diffrn_orient_matrix_UB_31      -0.0108535000
_diffrn_orient_matrix_UB_32      0.0058030000
_diffrn_orient_matrix_UB_33      -0.0101497000
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                31641
_reflns_number_total             44637
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'RAPID AUTO (Rigaku OD)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         2.121
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1933
_refine_ls_number_reflns         44637
_refine_ls_number_restraints     741
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0645
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1011P)²+58.3815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.1922
_refine_special_details          ?
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?

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 0.40063(6) 0.35112(6) 0.61361(6) 0.0378(4) Uani 1 1 d . . . . .
P2 P 0.15760(7) 0.73122(7) 0.40951(7) 0.0447(4) Uani 1 1 d . . . . .
Mo1 Mo 0.51063(2) 0.41793(2) 0.64628(2) 0.04319(13) Uani 1 1 d . . . . .
Mo2 Mo 0.48442(2) 0.37464(2) 0.53922(2) 0.03741(12) Uani 1 1 d . . . . .
Mo3 Mo 0.38218(2) 0.28418(2) 0.51333(2) 0.04153(13) Uani 1 1 d . . . . .
Mo4 Mo 0.28655(2) 0.29302(2) 0.56971(2) 0.04762(15) Uani 1 1 d . . . . .
Mo5 Mo 0.31494(2) 0.34207(2) 0.68686(2) 0.05123(15) Uani 1 1 d . . . . .
Mo6 Mo 0.40614(2) 0.42651(2) 0.70964(2) 0.04857(15) Uani 1 1 d . . . . .
Mo7A Mo 0.48551(3) 0.30942(3) 0.71055(2) 0.04934(19) Uani 0.8657(14) 1 d D . P
A 1
Mo8A Mo 0.48492(2) 0.25455(2) 0.60838(2) 0.04435(18) Uani 0.8657(14) 1 d D . P
A 1
Mo9A Mo 0.38845(3) 0.23578(2) 0.66429(3) 0.0508(2) Uani 0.8657(14) 1 d D . P A
1
Mo7B Mo 0.51641(16) 0.28329(16) 0.63667(17) 0.0514(13) Uani 0.1343(14) 1 d D U
P A 2
Mo8B Mo 0.40636(19) 0.21981(16) 0.61844(16) 0.0529(13) Uani 0.1343(14) 1 d D U
P A 2
Mo9B Mo 0.44050(19) 0.2863(2) 0.71572(16) 0.0576(14) Uani 0.1343(14) 1 d D U P
A 2
Mo11 Mo 0.17032(3) 0.79060(2) 0.51225(2) 0.05610(16) Uani 1 1 d . . . . .
Mo12 Mo 0.07810(2) 0.70754(3) 0.48847(3) 0.06314(19) Uani 1 1 d . . . . .
Mo13 Mo 0.05071(2) 0.66192(3) 0.36958(3) 0.0645(2) Uani 1 1 d . . . . .
Mo14 Mo 0.14768(2) 0.65561(2) 0.31412(2) 0.05367(16) Uani 1 1 d . . . . .
Mo15 Mo 0.24692(2) 0.74871(2) 0.34093(2) 0.04821(15) Uani 1 1 d . . . . .
Mo16 Mo 0.27406(2) 0.78970(2) 0.44799(2) 0.04852(15) Uani 1 1 d . . . . .
Mo17 Mo 0.14951(3) 0.86008(2) 0.40481(3) 0.05964(18) Uani 1 1 d . . . . .
Mo18 Mo 0.04120(3) 0.79412(3) 0.38518(3) 0.0694(2) Uani 1 1 d . . . . .
Mo19 Mo 0.11834(3) 0.79480(2) 0.30720(3) 0.06132(18) Uani 1 1 d . . . . .
O1 O 0.45842(16) 0.42755(16) 0.51480(17) 0.0435(11) Uani 1 1 d . . . . .
O2 O 0.25811(17) 0.34109(18) 0.53824(18) 0.0493(12) Uani 1 1 d . . . . .
O3 O 0.3696(2) 0.47350(19) 0.68336(19) 0.0565(13) Uani 1 1 d . . . . .
O4 O 0.43944(15) 0.38446(15) 0.59749(16) 0.0391(10) Uani 1 1 d . . . . .
O5 O 0.36252(15) 0.33309(15) 0.57243(16) 0.0385(10) Uani 1 1 d . . . . .
O6 O 0.37346(17) 0.37798(16) 0.64662(16) 0.0433(11) Uani 1 1 d . . . . .
O7 O 0.42845(17) 0.30632(16) 0.63818(16) 0.0416(10) Uani 1 1 d . . . . .
O8 O 0.53001(16) 0.40357(16) 0.59044(16) 0.0431(11) Uani 1 1 d . . . . .
O9 O 0.43088(16) 0.33309(16) 0.51290(16) 0.0413(10) Uani 1 1 d . . . . .
O10 O 0.31918(17) 0.26310(16) 0.52350(18) 0.0475(12) Uani 1 1 d . . . . .
O11 O 0.28596(17) 0.32187(18) 0.62741(18) 0.0496(12) Uani 1 1 d . . . . .
O12 O 0.35226(19) 0.38745(19) 0.72623(18) 0.0518(12) Uani 1 1 d . . . . .
O13 O 0.46155(17) 0.43756(17) 0.67982(16) 0.0448(11) Uani 1 1 d . . . . .
O14 O 0.51918(18) 0.36018(18) 0.67411(19) 0.0555(13) Uani 1 1 d . . . . .
O15 O 0.50220(17) 0.30733(17) 0.58017(17) 0.0459(11) Uani 1 1 d . . . . .
O16 O 0.42196(19) 0.24876(17) 0.55558(17) 0.0500(12) Uani 1 1 d . . . . .
O17 O 0.33998(19) 0.24582(18) 0.61559(19) 0.0553(13) Uani 1 1 d . . . . .
O18 O 0.3547(2) 0.29049(19) 0.69673(18) 0.0553(13) Uani 1 1 d . . . . .
O19 O 0.44720(19) 0.35737(19) 0.72459(17) 0.0522(12) Uani 1 1 d . . . . .
O20A O 0.5168(2) 0.2671(2) 0.6659(2) 0.0501(13) Uani 0.8657(14) 1 d D . P A 1
O21A O 0.4372(3) 0.21072(19) 0.6365(2) 0.0509(13) Uani 0.8657(14) 1 d D . P A 1
O22A O 0.4449(2) 0.2575(3) 0.7153(2) 0.0544(15) Uani 0.8657(14) 1 d D . P A 1
O20B O 0.4738(3) 0.2209(3) 0.6227(8) 0.057(4) Uani 0.1343(14) 1 d D U P A 2
O21B O 0.4210(9) 0.2284(4) 0.6879(3) 0.066(5) Uani 0.1343(14) 1 d D U P A 2
O22B O 0.5070(4) 0.2746(9) 0.6949(4) 0.067(8) Uani 0.1343(14) 1 d D . P A 2
O23 O 0.56094(19) 0.4510(2) 0.67149(18) 0.0563(13) Uani 1 1 d . . . . .
O24 O 0.52940(16) 0.36122(16) 0.50783(16) 0.0429(11) Uani 1 1 d . . . . .
O25 O 0.38333(19) 0.25394(16) 0.46388(18) 0.0508(12) Uani 1 1 d . . . . .
O26 O 0.2394(2) 0.2512(2) 0.5669(2) 0.0638(15) Uani 1 1 d . . . . .
O27 O 0.2698(2) 0.3295(2) 0.7176(2) 0.0664(15) Uani 1 1 d . . . . .
O28 O 0.4286(2) 0.4496(2) 0.76279(19) 0.0606(14) Uani 1 1 d . . . . .
O29A O 0.5309(2) 0.3037(2) 0.7575(2) 0.0638(17) Uani 0.8657(14) 1 d D . P A 1
O30A O 0.5203(2) 0.2092(2) 0.5909(2) 0.0544(14) Uani 0.8657(14) 1 d D . P A 1
O31A O 0.3688(3) 0.1857(2) 0.6900(2) 0.0647(17) Uani 0.8657(14) 1 d D . P A 1
O29B O 0.5767(5) 0.2637(13) 0.6493(14) 0.057(5) Uani 0.1343(14) 1 d D U P A 2
O30B O 0.4044(17) 0.1590(4) 0.6053(15) 0.067(9) Uani 0.1343(14) 1 d D . P A 2
O31B O 0.4497(16) 0.2631(13) 0.7695(5) 0.063(8) Uani 0.1343(14) 1 d D . P A 2
O101 O 0.1125(2) 0.6607(2) 0.5161(2) 0.0646(15) Uani 1 1 d . . . . .
O102 O 0.17337(19) 0.60421(18) 0.34190(19) 0.0563(13) Uani 1 1 d . . . . .
O103 O 0.30819(17) 0.73940(18) 0.46814(18) 0.0511(12) Uani 1 1 d . . . . .
O104 O 0.14956(17) 0.72904(18) 0.45857(18) 0.0493(12) Uani 1 1 d . . . . .
O105 O 0.13658(17) 0.68553(17) 0.38382(17) 0.0478(12) Uani 1 1 d . . . . .
O106 O 0.21298(17) 0.73727(16) 0.40759(17) 0.0441(11) Uani 1 1 d . . . . .
O107 O 0.12885(17) 0.77623(17) 0.38601(18) 0.0485(12) Uani 1 1 d . . . . .
O108 O 0.1111(2) 0.7617(2) 0.5238(2) 0.0650(15) Uani 1 1 d . . . . .
O109 O 0.05779(19) 0.6710(2) 0.4331(2) 0.0725(18) Uani 1 1 d . . . . .
O110 O 0.0775(2) 0.6447(2) 0.3185(2) 0.0697(17) Uani 1 1 d . . . . .
O111 O 0.20863(19) 0.69368(18) 0.32386(17) 0.0504(12) Uani 1 1 d . . . . .
O112 O 0.28580(18) 0.78720(16) 0.38576(18) 0.0483(12) Uani 1 1 d . . . . .
O113 O 0.23149(19) 0.78858(18) 0.49291(18) 0.0526(12) Uani 1 1 d . . . . .
O114 O 0.1446(2) 0.83411(18) 0.4688(2) 0.0608(14) Uani 1 1 d . . . . .
O115 O 0.04990(19) 0.7650(2) 0.4394(2) 0.0649(15) Uani 1 1 d . . . . .
O116 O 0.0350(2) 0.7243(2) 0.3580(2) 0.0693(17) Uani 1 1 d . . . . .
O117 O 0.1181(2) 0.73074(18) 0.29796(19) 0.0583(14) Uani 1 1 d . . . . .
O118 O 0.1958(2) 0.78922(18) 0.32126(19) 0.0563(13) Uani 1 1 d . . . . .
O119 O 0.21249(19) 0.84050(17) 0.41751(18) 0.0528(13) Uani 1 1 d . . . . .
O120 O 0.0734(2) 0.8497(2) 0.4015(2) 0.078(2) Uani 1 1 d . . . . .
O121 O 0.0576(2) 0.8026(2) 0.3206(2) 0.080(2) Uani 1 1 d . . . . .
O122 O 0.1406(2) 0.85739(18) 0.3448(2) 0.0696(17) Uani 1 1 d . . . . .
O123 O 0.1854(2) 0.8247(2) 0.5609(2) 0.0720(17) Uani 1 1 d . . . . .
O124 O 0.0248(2) 0.7066(3) 0.5108(3) 0.087(2) Uani 1 1 d . . . . .
O125 O -0.0051(2) 0.6329(2) 0.3566(3) 0.082(2) Uani 1 1 d . . . . .
O126 O 0.1441(2) 0.6408(2) 0.2583(2) 0.0671(16) Uani 1 1 d . . . . .
O127 O 0.2814(2) 0.75223(19) 0.2996(2) 0.0595(14) Uani 1 1 d . . . . .
O128 O 0.3133(2) 0.83699(19) 0.4668(2) 0.0638(15) Uani 1 1 d . . . . .
O129 O 0.1518(2) 0.9206(2) 0.4160(2) 0.0739(17) Uani 1 1 d . . . . .
O130 O -0.0200(2) 0.8099(2) 0.3744(3) 0.093(2) Uani 1 1 d . . . . .
O131 O 0.1117(2) 0.8188(2) 0.2540(2) 0.0765(18) Uani 1 1 d . . . . .
N1X N 0.4778(2) 0.4833(2) 0.6060(2) 0.0482(14) Uani 1 1 d . . . . .
N2X N 0.4220(2) 0.5371(2) 0.5755(2) 0.0477(14) Uani 1 1 d . . . . .
N11X N 0.2043(2) 0.7237(2) 0.5490(2) 0.0558(16) Uani 1 1 d . . . . .
N12X N 0.2549(2) 0.6599(2) 0.5667(2) 0.0576(17) Uani 1 1 d . . . . .
C1X C 0.4326(3) 0.5003(2) 0.6055(3) 0.0481(17) Uani 1 1 d . . . . .
H1X H 0.410223 0.488313 0.623906 0.058 Uiso 1 1 calc R U . . .
C2X C 0.4976(2) 0.5119(2) 0.5754(3) 0.0519(19) Uani 1 1 d D . . . .
H2X H 0.530230 0.508431 0.568692 0.062 Uiso 1 1 calc R U . . .
C3X C 0.4635(2) 0.5456(2) 0.5566(3) 0.0496(17) Uani 1 1 d D . . . .
H3X H 0.467528 0.569927 0.534923 0.059 Uiso 1 1 calc R U . . .
C4X C 0.3772(3) 0.5677(3) 0.5700(3) 0.0521(17) Uani 1 1 d . U . . .
C5X C 0.3382(3) 0.5535(3) 0.5907(3) 0.065(2) Uani 1 1 d . U . . .
H5X H 0.339313 0.523166 0.606156 0.078 Uiso 1 1 calc R U . . .
C6X C 0.2969(3) 0.5844(3) 0.5886(4) 0.074(2) Uani 1 1 d . U . . .
H6X H 0.270029 0.575248 0.603139 0.088 Uiso 1 1 calc R U . . .
C7X C 0.2950(3) 0.6273(3) 0.5658(3) 0.0554(17) Uani 1 1 d . U . . .
C8X C 0.3322(3) 0.6379(3) 0.5421(3) 0.0595(18) Uani 1 1 d . U . . .
H8X H 0.329480 0.666573 0.523925 0.071 Uiso 1 1 calc R U . . .
C9X C 0.3731(3) 0.6084(3) 0.5441(3) 0.0576(18) Uani 1 1 d . U . . .
H9X H 0.398426 0.616497 0.527260 0.069 Uiso 1 1 calc R U . . .
C10X C 0.2421(3) 0.6979(3) 0.5381(3) 0.059(2) Uani 1 1 d . . . . .
H10X H 0.258150 0.705460 0.513239 0.071 Uiso 1 1 calc R U . . .
C11X C 0.1944(4) 0.7013(3) 0.5879(3) 0.070(2) Uani 1 1 d . . . . .
H11X H 0.170266 0.712573 0.604804 0.083 Uiso 1 1 calc R U . . .
C12X C 0.2233(3) 0.6618(3) 0.5988(3) 0.065(2) Uani 1 1 d . . . . .
H12X H 0.222502 0.639758 0.623174 0.077 Uiso 1 1 calc R U . . .
N3Y N 0.3354(2) 0.34488(19) 0.4740(2) 0.0432(13) Uani 1 1 d . . . . .
N4Y N 0.3134(2) 0.4185(2) 0.4473(2) 0.0441(13) Uani 1 1 d . . . . .
N13Y N 0.2984(2) 0.6901(2) 0.3763(2) 0.0454(13) Uani 1 1 d . . . . .
N14Y N 0.3232(2) 0.6187(2) 0.4066(2) 0.0464(14) Uani 1 1 d . . . . .
C1Y C 0.3462(2) 0.3921(2) 0.4786(2) 0.0426(15) Uani 1 1 d . . . . .
H1Y H 0.372664 0.405650 0.500364 0.051 Uiso 1 1 calc R U . . .
C2Y C 0.2932(3) 0.3409(2) 0.4410(3) 0.0490(17) Uani 1 1 d D . . . .
H2Y H 0.275807 0.311395 0.432001 0.059 Uiso 1 1 calc R U . . .
C3Y C 0.2800(3) 0.3855(2) 0.4231(3) 0.0542(19) Uani 1 1 d D . . . .
H3Y H 0.253147 0.392717 0.398863 0.065 Uiso 1 1 calc R U . . .
C4Y C 0.3162(2) 0.4697(2) 0.4397(2) 0.0424(15) Uani 1 1 d . . . . .
C5Y C 0.3610(3) 0.4946(2) 0.4501(3) 0.0500(18) Uani 1 1 d . . . . .
H5Y H 0.390556 0.478076 0.464177 0.060 Uiso 1 1 calc R U . . .
C6Y C 0.3625(3) 0.5437(3) 0.4399(3) 0.0527(19) Uani 1 1 d . . . . .
H6Y H 0.393501 0.560659 0.447073 0.063 Uiso 1 1 calc R U . . .
C7Y C 0.3204(2) 0.5685(2) 0.4197(2) 0.0439(16) Uani 1 1 d . . . . .
C8Y C 0.2751(3) 0.5441(3) 0.4101(3) 0.056(2) Uani 1 1 d . . . . .
H8Y H 0.245349 0.560774 0.396783 0.067 Uiso 1 1 calc R U . . .
C9Y C 0.2739(3) 0.4954(3) 0.4203(3) 0.060(2) Uani 1 1 d . . . . .
H9Y H 0.242736 0.478714 0.413701 0.072 Uiso 1 1 calc R U . . .
C10Y C 0.2832(3) 0.6469(2) 0.3868(3) 0.0474(17) Uani 1 1 d . . . . .
H10Y H 0.249180 0.636536 0.381440 0.057 Uiso 1 1 calc R U . . .
C11Y C 0.3495(3) 0.6898(3) 0.3896(3) 0.0554(19) Uani 1 1 d . . . . .
H11Y H 0.370711 0.716646 0.386401 0.066 Uiso 1 1 calc R U . . .
C12Y C 0.3654(3) 0.6471(3) 0.4073(3) 0.0509(18) Uani 1 1 d . . . . .
H12Y H 0.399141 0.637811 0.418393 0.061 Uiso 1 1 calc R U . . .
N5Z N 0.2713(3) 0.4093(2) 0.6588(2) 0.0590(16) Uani 1 1 d . U . . .
N6Z N 0.2270(3) 0.4599(3) 0.6103(3) 0.0670(17) Uani 1 1 d . U . . .
N15Z N 0.0878(3) 0.5899(3) 0.3958(3) 0.068(2) Uani 1 1 d . . . . .
N16Z N 0.1284(3) 0.5374(3) 0.4432(3) 0.0665(19) Uani 1 1 d . . . . .
C1Z C 0.2590(3) 0.4208(3) 0.6164(3) 0.0577(18) Uani 1 1 d . U . . .
H1Z H 0.270651 0.404155 0.592462 0.069 Uiso 1 1 calc R U . . .
C2Z C 0.2474(4) 0.4426(4) 0.6817(4) 0.098(3) Uani 1 1 d D U . . .
H2Z H 0.250005 0.444024 0.713818 0.117 Uiso 1 1 calc R U . . .
C3Z C 0.2196(4) 0.4732(4) 0.6516(4) 0.101(3) Uani 1 1 d D U . . .
H3Z H 0.198922 0.499060 0.658443 0.121 Uiso 1 1 calc R U . . .
C4Z C 0.2042(3) 0.4790(3) 0.5677(3) 0.060(2) Uani 1 1 d . . . . .
C5Z C 0.2027(3) 0.4539(3) 0.5277(3) 0.065(2) Uani 1 1 d . . . . .
H5Z H 0.218902 0.423057 0.528171 0.078 Uiso 1 1 calc R U . . .
C6Z C 0.1784(3) 0.4726(3) 0.4876(3) 0.066(2) Uani 1 1 d . . . . .
H6Z H 0.177790 0.454553 0.460375 0.079 Uiso 1 1 calc R U . . .
C7Z C 0.1541(3) 0.5184(3) 0.4855(3) 0.060(2) Uani 1 1 d . . . . .
C8Z C 0.1554(3) 0.5436(3) 0.5257(3) 0.070(2) Uani 1 1 d . . . . .
H8Z H 0.139296 0.574396 0.525618 0.084 Uiso 1 1 calc R U . . .
C9Z C 0.1799(4) 0.5240(3) 0.5655(4) 0.075(3) Uani 1 1 d . . . . .
H9Z H 0.180486 0.541692 0.592856 0.090 Uiso 1 1 calc R U . . .
C10Z C 0.1130(3) 0.5843(3) 0.4360(4) 0.066(2) Uani 1 1 d . . . . .
H10Z H 0.119969 0.609622 0.457965 0.079 Uiso 1 1 calc R U . . .
C11Z C 0.0872(4) 0.5461(3) 0.3751(4) 0.080(3) Uani 1 1 d . . . . .
H11Z H 0.071892 0.540118 0.344391 0.096 Uiso 1 1 calc R U . . .
C12Z C 0.1108(4) 0.5124(4) 0.4032(4) 0.091(3) Uani 1 1 d . . . . .
H12Z H 0.114679 0.478669 0.397206 0.109 Uiso 1 1 calc R U . . .
N1 N 0.0820(4) 0.7198(3) 0.1573(3) 0.086(3) Uani 1 1 d D . . . .
C111 C 0.0817(6) 0.6779(4) 0.1258(5) 0.122(4) Uani 1 1 d D U . . .
H11A H 0.099322 0.687457 0.101039 0.147 Uiso 1 1 calc R U . . .
H11B H 0.046501 0.670302 0.111952 0.147 Uiso 1 1 calc R U . . .
C112 C 0.1062(6) 0.6318(4) 0.1487(4) 0.139(4) Uani 1 1 d D U . . .
H11C H 0.086944 0.620080 0.171676 0.167 Uiso 1 1 calc R U . . .
H11D H 0.140689 0.639483 0.164577 0.167 Uiso 1 1 calc R U . . .
C113 C 0.1080(7) 0.5914(5) 0.1130(5) 0.169(5) Uani 1 1 d D U . . .
H11E H 0.073962 0.577993 0.102790 0.202 Uiso 1 1 calc R U . . .
H11F H 0.119393 0.605656 0.086204 0.202 Uiso 1 1 calc R U . . .
C114 C 0.1433(7) 0.5504(5) 0.1324(7) 0.196(6) Uani 1 1 d D U . . .
H11G H 0.153129 0.531831 0.107425 0.295 Uiso 1 1 calc R U . . .
H11H H 0.126380 0.528733 0.150767 0.295 Uiso 1 1 calc R U . . .
H11I H 0.173294 0.564309 0.151485 0.295 Uiso 1 1 calc R U . . .
C121 C 0.0556(4) 0.7592(4) 0.1262(4) 0.094(4) Uani 1 1 d D . . . .
H12A H 0.022483 0.746720 0.111023 0.113 Uiso 1 1 calc R U . . .
H12B H 0.075396 0.766277 0.102292 0.113 Uiso 1 1 calc R U . . .
C122 C 0.0479(5) 0.8067(4) 0.1509(4) 0.106(4) Uani 1 1 d . . . . .
H12C H 0.079556 0.815660 0.171467 0.127 Uiso 1 1 calc R U . . .
H12D H 0.021920 0.801704 0.169726 0.127 Uiso 1 1 calc R U . . .
C123 C 0.0318(5) 0.8489(4) 0.1167(4) 0.107(4) Uani 1 1 d . . . . .
H12E H 0.005848 0.836518 0.091498 0.128 Uiso 1 1 calc R U . . .
H12F H 0.016360 0.875124 0.132238 0.128 Uiso 1 1 calc R U . . .
C124 C 0.0737(4) 0.8700(5) 0.0971(4) 0.099(4) Uani 1 1 d . . . . .
H12G H 0.060824 0.895981 0.075597 0.148 Uiso 1 1 calc R U . . .
H12H H 0.088957 0.844376 0.081274 0.148 Uiso 1 1 calc R U . . .
H12I H 0.098969 0.883524 0.121663 0.148 Uiso 1 1 calc R U . . .
C131 C 0.1332(4) 0.7347(4) 0.1808(3) 0.082(3) Uani 1 1 d . . . . .
H13A H 0.147493 0.708139 0.201697 0.098 Uiso 1 1 calc R U . . .
H13B H 0.130127 0.763952 0.199499 0.098 Uiso 1 1 calc R U . . .
C132 C 0.1704(5) 0.7462(6) 0.1488(4) 0.116(4) Uani 1 1 d . . . . .
H13C H 0.175247 0.716673 0.131065 0.139 Uiso 1 1 calc R U . . .
H13D H 0.156146 0.772129 0.127142 0.139 Uiso 1 1 calc R U . . .
C133 C 0.2210(5) 0.7631(6) 0.1757(5) 0.126(5) Uani 1 1 d . . . . .
H13E H 0.233253 0.738436 0.199341 0.152 Uiso 1 1 calc R U . . .
H13F H 0.245341 0.764585 0.154812 0.152 Uiso 1 1 calc R U . . .
C134 C 0.2194(6) 0.8116(6) 0.1980(5) 0.124(5) Uani 1 1 d . U . . .
H13G H 0.198646 0.834107 0.176920 0.186 Uiso 1 1 calc R U . . .
H13H H 0.253455 0.824752 0.206060 0.186 Uiso 1 1 calc R U . . .
H13I H 0.205002 0.807987 0.225516 0.186 Uiso 1 1 calc R U . . .
C141 C 0.0536(4) 0.7092(5) 0.1951(4) 0.108(3) Uani 1 1 d D U . . .
H14A H 0.055140 0.738818 0.214272 0.130 Uiso 1 1 calc R U . . .
H14B H 0.071685 0.683012 0.214213 0.130 Uiso 1 1 calc R U . . .
C142 C -0.0014(4) 0.6939(5) 0.1822(4) 0.129(4) Uani 1 1 d D U . . .
H14C H -0.004048 0.663176 0.164494 0.155 Uiso 1 1 calc R U . . .
H14D H -0.020598 0.719474 0.162916 0.155 Uiso 1 1 calc R U . . .
C143 C -0.0235(6) 0.6866(5) 0.2256(5) 0.146(4) Uani 1 1 d D U . . .
H14E H -0.000191 0.666845 0.247786 0.176 Uiso 1 1 calc R U . . .
H14F H -0.055693 0.668691 0.218021 0.176 Uiso 1 1 calc R U . . .
C144 C -0.0323(7) 0.7364(6) 0.2468(5) 0.159(5) Uani 1 1 d D U . . .
H14G H -0.065293 0.749053 0.232653 0.238 Uiso 1 1 calc R U . . .
H14H H -0.006274 0.759424 0.241535 0.238 Uiso 1 1 calc R U . . .
H14I H -0.030890 0.732505 0.279537 0.238 Uiso 1 1 calc R U . . .
N2 N -0.1076(3) 0.6896(3) 0.4388(4) 0.107(3) Uani 1 1 d D . . . .
C211 C -0.1414(4) 0.6770(5) 0.4716(5) 0.114(5) Uani 1 1 d . . . . .
H21A H -0.161016 0.647702 0.460034 0.137 Uiso 1 1 calc R U . . .
H21B H -0.165393 0.704199 0.471751 0.137 Uiso 1 1 calc R U . . .
C212 C -0.1157(5) 0.6672(6) 0.5206(6) 0.122(5) Uani 1 1 d . . . . .
H21C H -0.091475 0.693576 0.531255 0.146 Uiso 1 1 calc R U . . .
H21D H -0.097114 0.635907 0.522228 0.146 Uiso 1 1 calc R U . . .
C213 C -0.1554(5) 0.6647(5) 0.5509(5) 0.114(4) Uani 1 1 d . U . . .
H21E H -0.169279 0.697820 0.553041 0.137 Uiso 1 1 calc R U . . .
H21F H -0.183062 0.643445 0.535874 0.137 Uiso 1 1 calc R U . . .
C214 C -0.1370(6) 0.6459(7) 0.5981(6) 0.154(6) Uani 1 1 d . U . . .
H21G H -0.129201 0.611027 0.596745 0.231 Uiso 1 1 calc R U . . .
H21H H -0.163141 0.650508 0.616370 0.231 Uiso 1 1 calc R U . . .
H21I H -0.106828 0.663791 0.611937 0.231 Uiso 1 1 calc R U . . .
C221 C -0.0666(4) 0.6517(4) 0.4409(5) 0.117(4) Uani 1 1 d D U . . .
H22A H -0.046297 0.651124 0.471951 0.141 Uiso 1 1 calc R U . . .
H22B H -0.044312 0.661126 0.419608 0.141 Uiso 1 1 calc R U . . .
C222 C -0.0872(4) 0.6003(3) 0.4286(5) 0.132(4) Uani 1 1 d D U . . .
H22C H -0.110294 0.591165 0.449281 0.159 Uiso 1 1 calc R U . . .
H22D H -0.106604 0.600527 0.397186 0.159 Uiso 1 1 calc R U . . .
C223 C -0.0457(5) 0.5618(4) 0.4322(5) 0.163(5) Uani 1 1 d D U . . .
H22E H -0.061013 0.529223 0.425273 0.196 Uiso 1 1 calc R U . . .
H22F H -0.024574 0.568893 0.409231 0.196 Uiso 1 1 calc R U . . .
C224 C -0.0129(6) 0.5609(7) 0.4792(6) 0.194(6) Uani 1 1 d D U . . .
H22G H 0.021392 0.551701 0.476611 0.292 Uiso 1 1 calc R U . . .
H22H H -0.026220 0.536973 0.498274 0.292 Uiso 1 1 calc R U . . .
H22I H -0.012632 0.593310 0.493078 0.292 Uiso 1 1 calc R U . . .
C231 C -0.0795(5) 0.7382(4) 0.4513(6) 0.122(4) Uani 1 1 d D U . . .
H23A H -0.056083 0.733481 0.480461 0.147 Uiso 1 1 calc R U . . .
H23B H -0.059051 0.745018 0.427803 0.147 Uiso 1 1 calc R U . . .
C232 C -0.1111(5) 0.7839(5) 0.4559(6) 0.141(4) Uani 1 1 d D U . . .
H23C H -0.132907 0.777885 0.478486 0.169 Uiso 1 1 calc R U . . .
H23D H -0.132823 0.791439 0.426297 0.169 Uiso 1 1 calc R U . . .
C233 C -0.0760(6) 0.8272(5) 0.4712(7) 0.165(5) Uani 1 1 d D U . . .
H23E H -0.047811 0.815755 0.494780 0.199 Uiso 1 1 calc R U . . .
H23F H -0.061765 0.838900 0.444964 0.199 Uiso 1 1 calc R U . . .
C234 C -0.1019(7) 0.8699(6) 0.4904(7) 0.193(6) Uani 1 1 d D U . . .
H23G H -0.120687 0.889085 0.465279 0.289 Uiso 1 1 calc R U . . .
H23H H -0.076639 0.890643 0.508936 0.289 Uiso 1 1 calc R U . . .
H23I H -0.124953 0.857252 0.509282 0.289 Uiso 1 1 calc R U . . .
C241 C -0.1391(4) 0.6918(7) 0.3919(5) 0.136(5) Uani 1 1 d D U . . .
H24A H -0.167348 0.714341 0.392983 0.164 Uiso 1 1 calc R U . . .
H24B H -0.153600 0.658935 0.384573 0.164 Uiso 1 1 calc R U . . .
C242 C -0.1135(5) 0.7078(6) 0.3526(4) 0.155(5) Uani 1 1 d D U . . .
H24C H -0.081855 0.689502 0.354083 0.186 Uiso 1 1 calc R U . . .
H24D H -0.105212 0.743020 0.355828 0.186 Uiso 1 1 calc R U . . .
C243 C -0.1475(6) 0.6989(7) 0.3059(5) 0.180(5) Uani 1 1 d D U . . .
H24E H -0.135721 0.718676 0.282217 0.216 Uiso 1 1 calc R U . . .
H24F H -0.182397 0.708706 0.307036 0.216 Uiso 1 1 calc R U . . .
C244 C -0.1457(7) 0.6436(7) 0.2941(7) 0.200(6) Uani 1 1 d D U . . .
H24G H -0.135793 0.639781 0.264386 0.300 Uiso 1 1 calc R U . . .
H24H H -0.178912 0.629072 0.293063 0.300 Uiso 1 1 calc R U . . .
H24I H -0.121280 0.627046 0.317408 0.300 Uiso 1 1 calc R U . . .
N3 N 0.5396(4) 0.5429(4) 0.7754(4) 0.112(2) Uani 1 1 d . U . . .
C311 C 0.5867(6) 0.5677(5) 0.7652(5) 0.117(3) Uani 1 1 d . U . . .
H31A H 0.614122 0.563151 0.791673 0.141 Uiso 1 1 calc R U . . .
H31B H 0.580199 0.603190 0.761629 0.141 Uiso 1 1 calc R U . . .
C312 C 0.6043(6) 0.5484(6) 0.7221(5) 0.133(4) Uani 1 1 d . U . . .
H31C H 0.609610 0.512746 0.725233 0.159 Uiso 1 1 calc R U . . .
H31D H 0.577283 0.554059 0.695495 0.159 Uiso 1 1 calc R U . . .
C313 C 0.6502(6) 0.5710(6) 0.7133(5) 0.132(4) Uani 1 1 d . U . . .
H31E H 0.676728 0.567080 0.740643 0.159 Uiso 1 1 calc R U . . .
H31F H 0.644283 0.606414 0.708351 0.159 Uiso 1 1 calc R U . . .
C314 C 0.6682(6) 0.5504(6) 0.6738(5) 0.136(4) Uani 1 1 d . U . . .
H31G H 0.642603 0.554968 0.646383 0.204 Uiso 1 1 calc R U . . .
H31H H 0.674934 0.515468 0.678685 0.204 Uiso 1 1 calc R U . . .
H31I H 0.699102 0.567104 0.669944 0.204 Uiso 1 1 calc R U . . .
C321 C 0.5289(5) 0.5658(5) 0.8186(4) 0.112(3) Uani 1 1 d . U . . .
H32A H 0.522938 0.601240 0.813423 0.135 Uiso 1 1 calc R U . . .
H32B H 0.558753 0.562078 0.842914 0.135 Uiso 1 1 calc R U . . .
C322 C 0.4840(6) 0.5437(5) 0.8346(5) 0.120(3) Uani 1 1 d . U . . .
H32C H 0.454340 0.546125 0.809898 0.144 Uiso 1 1 calc R U . . .
H32D H 0.490525 0.508672 0.841359 0.144 Uiso 1 1 calc R U . . .
C323 C 0.4731(6) 0.5677(6) 0.8747(6) 0.137(4) Uani 1 1 d . U . . .
H32E H 0.466364 0.602608 0.867586 0.165 Uiso 1 1 calc R U . . .
H32F H 0.503274 0.565855 0.898982 0.165 Uiso 1 1 calc R U . . .
C324 C 0.4266(6) 0.5453(6) 0.8938(6) 0.150(5) Uani 1 1 d . U . . .
H32G H 0.401179 0.533846 0.868307 0.225 Uiso 1 1 calc R U . . .
H32H H 0.412041 0.570465 0.910686 0.225 Uiso 1 1 calc R U . . .
H32I H 0.438017 0.517797 0.914056 0.225 Uiso 1 1 calc R U . . .
C331 C 0.4976(5) 0.5460(4) 0.7381(4) 0.118(3) Uani 1 1 d D U . . .
H33A H 0.469919 0.525910 0.745509 0.141 Uiso 1 1 calc R U . . .
H33B H 0.507690 0.531730 0.710739 0.141 Uiso 1 1 calc R U . . .
C332 C 0.4779(5) 0.5979(4) 0.7265(4) 0.137(4) Uani 1 1 d D U . . .
H33C H 0.505632 0.619066 0.720783 0.164 Uiso 1 1 calc R U . . .
H33D H 0.464670 0.611625 0.752568 0.164 Uiso 1 1 calc R U . . .
C333 C 0.4362(6) 0.5970(4) 0.6842(5) 0.158(4) Uani 1 1 d D U . . .
H33E H 0.409703 0.573846 0.689216 0.190 Uiso 1 1 calc R U . . .
H33F H 0.450112 0.585288 0.657771 0.190 Uiso 1 1 calc R U . . .
C334 C 0.4131(6) 0.6479(5) 0.6737(6) 0.179(6) Uani 1 1 d D U . . .
H33G H 0.386958 0.646201 0.646423 0.269 Uiso 1 1 calc R U . . .
H33H H 0.439272 0.670766 0.668561 0.269 Uiso 1 1 calc R U . . .
H33I H 0.398504 0.659105 0.699519 0.269 Uiso 1 1 calc R U . . .
C341 C 0.5486(6) 0.4878(5) 0.7810(5) 0.138(4) Uani 1 1 d D U . . .
H34A H 0.554387 0.474589 0.751618 0.166 Uiso 1 1 calc R U . . .
H34B H 0.517667 0.472561 0.787534 0.166 Uiso 1 1 calc R U . . .
C342 C 0.5927(6) 0.4720(5) 0.8183(6) 0.184(5) Uani 1 1 d D U . . .
H34C H 0.588018 0.484790 0.848241 0.221 Uiso 1 1 calc R U . . .
H34D H 0.624569 0.484991 0.811681 0.221 Uiso 1 1 calc R U . . .
C343 C 0.5942(8) 0.4148(5) 0.8194(8) 0.230(6) Uani 1 1 d D U . . .
H34E H 0.563033 0.401769 0.827666 0.276 Uiso 1 1 calc R U . . .
H34F H 0.597103 0.401879 0.789081 0.276 Uiso 1 1 calc R U . . .
C344 C 0.6403(9) 0.3989(8) 0.8553(8) 0.261(7) Uani 1 1 d D U . . .
H34G H 0.661131 0.376531 0.841205 0.391 Uiso 1 1 calc R U . . .
H34H H 0.628820 0.382305 0.880578 0.391 Uiso 1 1 calc R U . . .
H34I H 0.659943 0.427745 0.866765 0.391 Uiso 1 1 calc R U . . .
C1C C 0.1884(4) 0.5005(3) 0.3087(4) 0.094(3) Uani 1 1 d D U . . .
H1CA H 0.177741 0.522565 0.331295 0.113 Uiso 0.45(2) 1 calc R U P B 1
H1CB H 0.225380 0.503269 0.312901 0.113 Uiso 0.45(2) 1 calc R U P B 1
H1CC H 0.169616 0.513576 0.331401 0.113 Uiso 0.55(2) 1 calc R U P B 2
H1CD H 0.224085 0.509834 0.318078 0.113 Uiso 0.55(2) 1 calc R U P B 2
C2C C 0.1680(4) 0.5218(5) 0.2628(4) 0.118(4) Uani 1 1 d D U . . .
H2CA H 0.181894 0.505185 0.238437 0.142 Uiso 0.45(2) 1 calc R U P B 1
H2CB H 0.174918 0.557273 0.261856 0.142 Uiso 0.45(2) 1 calc R U P B 1
H2CC H 0.187429 0.507090 0.241238 0.142 Uiso 0.55(2) 1 calc R U P B 2
H2CD H 0.176559 0.557003 0.264583 0.142 Uiso 0.55(2) 1 calc R U P B 2
Cl1C Cl 0.1751(6) 0.4384(4) 0.3254(6) 0.109(3) Uani 0.45(2) 1 d D U P B 1
Cl2C Cl 0.0986(5) 0.5092(6) 0.2579(6) 0.124(4) Uani 0.45(2) 1 d D U P B 1
Cl1K Cl 0.1831(4) 0.4365(3) 0.3064(5) 0.091(2) Uani 0.55(2) 1 d D U P B 2
Cl2K Cl 0.1077(5) 0.5180(5) 0.2383(6) 0.128(3) Uani 0.55(2) 1 d D U P B 2
C3D C -0.0723(7) 0.7511(7) 0.0130(5) 0.166(4) Uani 1 1 d D U . . .
H3DA H -0.096823 0.725731 0.000148 0.199 Uiso 1 1 calc R U . . .
H3DB H -0.078557 0.780357 -0.006780 0.199 Uiso 1 1 calc R U . . .
C4D C -0.0194(7) 0.7324(6) 0.0130(8) 0.199(4) Uani 1 1 d D U . . .
H4DA H 0.006164 0.751872 0.033385 0.239 Uiso 1 1 calc R U . . .
H4DB H -0.011397 0.731896 -0.017989 0.239 Uiso 1 1 calc R U . . .
Cl3D Cl -0.08143(16) 0.76671(16) 0.06957(15) 0.1412(15) Uani 1 1 d D U . . .
Cl4D Cl -0.0251(2) 0.6726(2) 0.0344(2) 0.205(2) Uani 1 1 d D U . . .
C5E C 0.7237(9) 0.3470(7) 0.7511(5) 0.274(5) Uani 1 1 d D U . . .
H5EA H 0.750119 0.352957 0.732925 0.329 Uiso 1 1 calc R U . . .
H5EB H 0.719921 0.311368 0.754943 0.329 Uiso 1 1 calc R U . . .
C6E C 0.6735(6) 0.3705(6) 0.7285(7) 0.250(5) Uani 1 1 d D U . . .
H6EA H 0.650033 0.372380 0.750074 0.300 Uiso 1 1 calc R U . . .
H6EB H 0.657639 0.351649 0.701368 0.300 Uiso 1 1 calc R U . . .
Cl5E Cl 0.7377(4) 0.3771(4) 0.8048(3) 0.304(4) Uani 1 1 d D U . . .
Cl6E Cl 0.6907(3) 0.4293(3) 0.7129(3) 0.250(3) Uani 1 1 d D U . . .
C7F C 0.0772(11) 0.6267(10) 0.6076(9) 0.160(5) Uani 0.5 1 d D U P . .
H7FA H 0.060481 0.650665 0.624611 0.192 Uiso 0.5 1 calc R U P . .
H7FB H 0.099907 0.644896 0.591298 0.192 Uiso 0.5 1 calc R U P . .
C8F C 0.0371(10) 0.6009(13) 0.5726(11) 0.166(5) Uani 0.5 1 d D U P . .
H8FA H 0.053640 0.574942 0.557662 0.199 Uiso 0.5 1 calc R U P . .
H8FB H 0.023147 0.624928 0.548826 0.199 Uiso 0.5 1 calc R U P . .
Cl7F Cl 0.1130(3) 0.5866(4) 0.6467(3) 0.157(3) Uani 0.5 1 d D U P . .
Cl8F Cl -0.0131(4) 0.5746(4) 0.5943(4) 0.178(4) Uani 0.5 1 d D U P . .
C9G C 0.3425(11) 0.5486(7) 0.7563(8) 0.160(5) Uani 0.5 1 d D U P . .
H9GA H 0.372699 0.531266 0.750442 0.193 Uiso 0.342(7) 1 calc R U P C 1
H9GB H 0.324022 0.527566 0.774544 0.193 Uiso 0.342(7) 1 calc R U P C 1
H9GC H 0.365944 0.575100 0.768524 0.193 Uiso 0.158(7) 1 calc R U P C 2
H9GD H 0.362824 0.520775 0.748774 0.193 Uiso 0.158(7) 1 calc R U P C 2
C10G C 0.3093(6) 0.5665(13) 0.7126(11) 0.150(5) Uani 0.5 1 d D U P C .
H10A H 0.308401 0.539714 0.690217 0.179 Uiso 0.5 1 calc R U P . .
H10B H 0.327673 0.593768 0.701380 0.179 Uiso 0.5 1 calc R U P . .
Cl9G Cl 0.3569(7) 0.6063(6) 0.7816(6) 0.183(5) Uani 0.342(7) 1 d D U P C 1
Cl9L Cl 0.3099(12) 0.5298(12) 0.7995(10) 0.165(7) Uani 0.158(7) 1 d D U P C 2
Cl0G Cl 0.2467(3) 0.5866(3) 0.7083(3) 0.129(2) Uani 0.5 1 d D U P . .


_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 O4 1.537(4) . ?
P1 O5 1.537(5) . ?
P1 O6 1.526(5) . ?
P1 O7 1.553(5) . ?
P2 O104 1.524(5) . ?
P2 O105 1.523(5) . ?
P2 O106 1.524(5) . ?
P2 O107 1.555(5) . ?
Mo1 O4 2.380(4) . ?
Mo1 O8 1.883(5) . ?
Mo1 O13 1.887(5) . ?
Mo1 O14 1.782(5) . ?
Mo1 O23 1.695(5) . ?
Mo1 N1X 2.247(6) . ?
Mo2 O1 1.715(4) . ?
Mo2 O4 2.320(5) . ?
Mo2 O8 1.951(5) . ?
Mo2 O9 1.899(4) . ?
Mo2 O15 2.216(5) . ?
Mo2 O24 1.712(4) . ?
Mo3 O5 2.356(5) . ?
Mo3 O9 1.884(4) . ?
Mo3 O10 1.882(5) . ?
Mo3 O16 1.789(5) . ?
Mo3 O25 1.700(5) . ?
Mo3 N3Y 2.283(5) . ?
Mo4 O2 1.717(5) . ?
Mo4 O5 2.324(4) . ?
Mo4 O10 1.953(5) . ?
Mo4 O11 1.900(5) . ?
Mo4 O17 2.219(5) . ?
Mo4 O26 1.706(5) . ?
Mo5 O6 2.375(4) . ?
Mo5 O11 1.890(5) . ?
Mo5 O12 1.875(5) . ?
Mo5 O18 1.769(5) . ?
Mo5 O27 1.696(5) . ?
Mo5 N5Z 2.266(7) . ?
Mo6 O3 1.724(5) . ?
Mo6 O6 2.343(5) . ?
Mo6 O12 1.948(5) . ?
Mo6 O13 1.909(5) . ?
Mo6 O19 2.201(5) . ?
Mo6 O28 1.715(6) . ?
Mo7A O7 2.420(5) . ?
Mo7A O14 2.079(5) . ?
Mo7A O19 1.773(5) . ?
Mo7A O20A 2.064(6) . ?
Mo7A O22A 1.820(7) . ?
Mo7A O29A 1.697(6) . ?
Mo8A O7 2.378(5) . ?
Mo8A O15 1.779(5) . ?
Mo8A O16 2.108(5) . ?
Mo8A O20A 1.811(6) . ?
Mo8A O21A 2.055(6) . ?
Mo8A O30A 1.709(6) . ?
Mo9A O7 2.415(4) . ?
Mo9A O17 1.795(5) . ?
Mo9A O18 2.086(6) . ?
Mo9A O21A 1.822(7) . ?
Mo9A O22A 2.042(7) . ?
Mo9A O31A 1.704(6) . ?
Mo7B O7 2.478(6) . ?
Mo7B O14 2.379(7) . ?
Mo7B O15 1.788(7) . ?
Mo7B O20B 2.063(7) . ?
Mo7B O22B 1.820(7) . ?
Mo7B O29B 1.697(6) . ?
Mo8B O7 2.488(6) . ?
Mo8B O16 2.153(7) . ?
Mo8B O17 1.925(8) . ?
Mo8B O20B 1.811(7) . ?
Mo8B O21B 2.055(6) . ?
Mo8B O30B 1.710(6) . ?
Mo9B O7 2.347(7) . ?
Mo9B O18 2.296(7) . ?
Mo9B O19 1.968(8) . ?
Mo9B O21B 1.822(7) . ?
Mo9B O22B 2.042(7) . ?
Mo9B O31B 1.705(6) . ?
Mo11 O104 2.324(5) . ?
Mo11 O108 1.879(6) . ?
Mo11 O113 1.857(5) . ?
Mo11 O114 1.806(5) . ?
Mo11 O123 1.713(6) . ?
Mo11 N11X 2.247(6) . ?
Mo12 O101 1.706(6) . ?
Mo12 O104 2.355(5) . ?
Mo12 O108 1.942(6) . ?
Mo12 O109 1.927(7) . ?
Mo12 O115 2.191(6) . ?
Mo12 O124 1.702(6) . ?
Mo13 O105 2.381(5) . ?
Mo13 O109 1.890(7) . ?
Mo13 O110 1.871(7) . ?
Mo13 O116 1.780(6) . ?
Mo13 O125 1.691(6) . ?
Mo13 N15Z 2.286(7) . ?
Mo14 O102 1.716(5) . ?
Mo14 O105 2.310(5) . ?
Mo14 O110 1.956(6) . ?
Mo14 O111 1.932(5) . ?
Mo14 O117 2.229(5) . ?
Mo14 O126 1.705(6) . ?
Mo15 O106 2.366(5) . ?
Mo15 O111 1.848(5) . ?
Mo15 O112 1.871(5) . ?
Mo15 O118 1.790(5) . ?
Mo15 O127 1.684(6) . ?
Mo15 N13Y 2.260(6) . ?
Mo16 O103 1.707(5) . ?
Mo16 O106 2.352(5) . ?
Mo16 O112 1.946(5) . ?
Mo16 O113 1.927(6) . ?
Mo16 O119 2.236(5) . ?
Mo16 O128 1.705(5) . ?
Mo17 O107 2.405(5) . ?
Mo17 O114 2.069(6) . ?
Mo17 O119 1.765(5) . ?
Mo17 O120 2.071(6) . ?
Mo17 O122 1.767(7) . ?
Mo17 O129 1.691(6) . ?
Mo18 O107 2.425(5) . ?
Mo18 O115 1.783(6) . ?
Mo18 O116 2.072(6) . ?
Mo18 O120 1.777(7) . ?
Mo18 O121 2.073(7) . ?
Mo18 O130 1.690(6) . ?
Mo19 O107 2.377(5) . ?
Mo19 O117 1.776(5) . ?
Mo19 O118 2.072(5) . ?
Mo19 O121 1.780(7) . ?
Mo19 O122 2.078(6) . ?
Mo19 O131 1.700(6) . ?
N1X C1X 1.310(9) . ?
N1X C2X 1.386(9) . ?
N2X C1X 1.344(9) . ?
N2X C3X 1.369(9) . ?
N2X C4X 1.462(9) . ?
N11X C10X 1.335(10) . ?
N11X C11X 1.383(11) . ?
N12X C7X 1.412(9) . ?
N12X C10X 1.352(10) . ?
N12X C12X 1.402(10) . ?
C1X H1X 0.9500 . ?
C2X H2X 0.9500 . ?
C2X C3X 1.352(6) . ?
C3X H3X 0.9500 . ?
C4X C5X 1.376(10) . ?
C4X C9X 1.353(10) . ?
C5X H5X 0.9500 . ?
C5X C6X 1.394(11) . ?
C6X H6X 0.9500 . ?
C6X C7X 1.354(11) . ?
C7X C8X 1.365(11) . ?
C8X H8X 0.9500 . ?
C8X C9X 1.365(10) . ?
C9X H9X 0.9500 . ?
C10X H10X 0.9500 . ?
C11X H11X 0.9500 . ?
C11X C12X 1.340(12) . ?
C12X H12X 0.9500 . ?
N3Y C1Y 1.329(8) . ?
N3Y C2Y 1.372(8) . ?
N4Y C1Y 1.374(8) . ?
N4Y C3Y 1.384(9) . ?
N4Y C4Y 1.425(8) . ?
N13Y C10Y 1.309(9) . ?
N13Y C11Y 1.371(9) . ?
N14Y C7Y 1.435(8) . ?
N14Y C10Y 1.377(8) . ?
N14Y C12Y 1.381(9) . ?
C1Y H1Y 0.9500 . ?
C2Y H2Y 0.9500 . ?
C2Y C3Y 1.353(6) . ?
C3Y H3Y 0.9500 . ?
C4Y C5Y 1.378(9) . ?
C4Y C9Y 1.381(9) . ?
C5Y H5Y 0.9500 . ?
C5Y C6Y 1.381(9) . ?
C6Y H6Y 0.9500 . ?
C6Y C7Y 1.371(9) . ?
C7Y C8Y 1.382(10) . ?
C8Y H8Y 0.9500 . ?
C8Y C9Y 1.367(10) . ?
C9Y H9Y 0.9500 . ?
C10Y H10Y 0.9500 . ?
C11Y H11Y 0.9500 . ?
C11Y C12Y 1.322(10) . ?
C12Y H12Y 0.9500 . ?
N5Z C1Z 1.289(10) . ?
N5Z C2Z 1.373(12) . ?
N6Z C1Z 1.371(10) . ?
N6Z C3Z 1.338(12) . ?
N6Z C4Z 1.411(11) . ?
N15Z C10Z 1.278(11) . ?
N15Z C11Z 1.349(11) . ?
N16Z C7Z 1.426(11) . ?
N16Z C10Z 1.356(11) . ?
N16Z C12Z 1.384(13) . ?
C1Z H1Z 0.9500 . ?
C2Z H2Z 0.9500 . ?
C2Z C3Z 1.353(6) . ?
C3Z H3Z 0.9500 . ?
C4Z C5Z 1.372(12) . ?
C4Z C9Z 1.391(11) . ?
C5Z H5Z 0.9500 . ?
C5Z C6Z 1.359(12) . ?
C6Z H6Z 0.9500 . ?
C6Z C7Z 1.414(11) . ?
C7Z C8Z 1.379(13) . ?
C8Z H8Z 0.9500 . ?
C8Z C9Z 1.362(13) . ?
C9Z H9Z 0.9500 . ?
C10Z H10Z 0.9500 . ?
C11Z H11Z 0.9500 . ?
C11Z C12Z 1.332(13) . ?
C12Z H12Z 0.9500 . ?
N1 C111 1.482(14) . ?
N1 C121 1.516(10) . ?
N1 C131 1.494(13) . ?
N1 C141 1.510(14) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C111 C112 1.529(9) . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C112 C113 1.546(9) . ?
C113 H11E 0.9900 . ?
C113 H11F 0.9900 . ?
C113 C114 1.519(9) . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C121 C122 1.528(16) . ?
C122 H12C 0.9900 . ?
C122 H12D 0.9900 . ?
C122 C123 1.553(14) . ?
C123 H12E 0.9900 . ?
C123 H12F 0.9900 . ?
C123 C124 1.489(16) . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C131 H13A 0.9900 . ?
C131 H13B 0.9900 . ?
C131 C132 1.544(17) . ?
C132 H13C 0.9900 . ?
C132 H13D 0.9900 . ?
C132 C133 1.529(18) . ?
C133 H13E 0.9900 . ?
C133 H13F 0.9900 . ?
C133 C134 1.492(19) . ?
C134 H13G 0.9800 . ?
C134 H13H 0.9800 . ?
C134 H13I 0.9800 . ?
C141 H14A 0.9900 . ?
C141 H14B 0.9900 . ?
C141 C142 1.531(9) . ?
C142 H14C 0.9900 . ?
C142 H14D 0.9900 . ?
C142 C143 1.541(9) . ?
C143 H14E 0.9900 . ?
C143 H14F 0.9900 . ?
C143 C144 1.541(9) . ?
C144 H14G 0.9800 . ?
C144 H14H 0.9800 . ?
C144 H14I 0.9800 . ?
N2 C211 1.500(15) . ?
N2 C221 1.515(11) . ?
N2 C231 1.545(14) . ?
N2 C241 1.503(16) . ?
C211 H21A 0.9900 . ?
C211 H21B 0.9900 . ?
C211 C212 1.526(19) . ?
C212 H21C 0.9900 . ?
C212 H21D 0.9900 . ?
C212 C213 1.531(18) . ?
C213 H21E 0.9900 . ?
C213 H21F 0.9900 . ?
C213 C214 1.499(19) . ?
C214 H21G 0.9800 . ?
C214 H21H 0.9800 . ?
C214 H21I 0.9800 . ?
C221 H22A 0.9900 . ?
C221 H22B 0.9900 . ?
C221 C222 1.533(9) . ?
C222 H22C 0.9900 . ?
C222 H22D 0.9900 . ?
C222 C223 1.532(8) . ?
C223 H22E 0.9900 . ?
C223 H22F 0.9900 . ?
C223 C224 1.521(9) . ?
C224 H22G 0.9800 . ?
C224 H22H 0.9800 . ?
C224 H22I 0.9800 . ?
C231 H23A 0.9900 . ?
C231 H23B 0.9900 . ?
C231 C232 1.536(9) . ?
C232 H23C 0.9900 . ?
C232 H23D 0.9900 . ?
C232 C233 1.539(9) . ?
C233 H23E 0.9900 . ?
C233 H23F 0.9900 . ?
C233 C234 1.529(9) . ?
C234 H23G 0.9800 . ?
C234 H23H 0.9800 . ?
C234 H23I 0.9800 . ?
C241 H24A 0.9900 . ?
C241 H24B 0.9900 . ?
C241 C242 1.537(9) . ?
C242 H24C 0.9900 . ?
C242 H24D 0.9900 . ?
C242 C243 1.545(9) . ?
C243 H24E 0.9900 . ?
C243 H24F 0.9900 . ?
C243 C244 1.559(10) . ?
C244 H24G 0.9800 . ?
C244 H24H 0.9800 . ?
C244 H24I 0.9800 . ?
N3 C311 1.526(14) . ?
N3 C321 1.511(14) . ?
N3 C331 1.443(15) . ?
N3 C341 1.533(16) . ?
C311 H31A 0.9900 . ?
C311 H31B 0.9900 . ?
C311 C312 1.548(17) . ?
C312 H31C 0.9900 . ?
C312 H31D 0.9900 . ?
C312 C313 1.457(19) . ?
C313 H31E 0.9900 . ?
C313 H31F 0.9900 . ?
C313 C314 1.473(18) . ?
C314 H31G 0.9800 . ?
C314 H31H 0.9800 . ?
C314 H31I 0.9800 . ?
C321 H32A 0.9900 . ?
C321 H32B 0.9900 . ?
C321 C322 1.515(15) . ?
C322 H32C 0.9900 . ?
C322 H32D 0.9900 . ?
C322 C323 1.443(18) . ?
C323 H32E 0.9900 . ?
C323 H32F 0.9900 . ?
C323 C324 1.60(2) . ?
C324 H32G 0.9800 . ?
C324 H32H 0.9800 . ?
C324 H32I 0.9800 . ?
C331 H33A 0.9900 . ?
C331 H33B 0.9900 . ?
C331 C332 1.534(9) . ?
C332 H33C 0.9900 . ?
C332 H33D 0.9900 . ?
C332 C333 1.535(9) . ?
C333 H33E 0.9900 . ?
C333 H33F 0.9900 . ?
C333 C334 1.536(9) . ?
C334 H33G 0.9800 . ?
C334 H33H 0.9800 . ?
C334 H33I 0.9800 . ?
C341 H34A 0.9900 . ?
C341 H34B 0.9900 . ?
C341 C342 1.540(9) . ?
C342 H34C 0.9900 . ?
C342 H34D 0.9900 . ?
C342 C343 1.567(9) . ?
C343 H34E 0.9900 . ?
C343 H34F 0.9900 . ?
C343 C344 1.553(10) . ?
C344 H34G 0.9800 . ?
C344 H34H 0.9800 . ?
C344 H34I 0.9800 . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C H1CC 0.9900 . ?
C1C H1CD 0.9900 . ?
C1C C2C 1.500(9) . ?
C1C Cl1C 1.829(14) . ?
C1C Cl1K 1.758(12) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C2C H2CC 0.9900 . ?
C2C H2CD 0.9900 . ?
C2C Cl2C 1.895(15) . ?
C2C Cl2K 1.668(13) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C3D C4D 1.525(10) . ?
C3D Cl3D 1.807(14) . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C4D Cl4D 1.776(15) . ?
C5E H5EA 0.9900 . ?
C5E H5EB 0.9900 . ?
C5E C6E 1.544(10) . ?
C5E Cl5E 1.783(10) . ?
C6E H6EA 0.9900 . ?
C6E H6EB 0.9900 . ?
C6E Cl6E 1.762(10) . ?
C7F H7FA 0.9900 . ?
C7F H7FB 0.9900 . ?
C7F C8F 1.535(10) . ?
C7F Cl7F 1.760(10) . ?
C8F H8FA 0.9900 . ?
C8F H8FB 0.9900 . ?
C8F Cl8F 1.769(10) . ?
C9G H9GA 0.9900 . ?
C9G H9GB 0.9900 . ?
C9G H9GC 0.9900 . ?
C9G H9GD 0.9900 . ?
C9G C10G 1.527(10) . ?
C9G Cl9G 1.766(10) . ?
C9G Cl9L 1.771(10) . ?
C10G H10A 0.9900 . ?
C10G H10B 0.9900 . ?
C10G Cl0G 1.767(10) . ?

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
O4 P1 O7 108.4(2) . . ?
O5 P1 O4 109.8(3) . . ?
O5 P1 O7 108.8(2) . . ?
O6 P1 O4 110.9(3) . . ?
O6 P1 O5 109.8(3) . . ?
O6 P1 O7 109.0(3) . . ?
O104 P2 O106 111.0(3) . . ?
O104 P2 O107 108.5(3) . . ?
O105 P2 O104 110.3(3) . . ?
O105 P2 O106 110.5(3) . . ?
O105 P2 O107 108.2(3) . . ?
O106 P2 O107 108.2(3) . . ?
O8 Mo1 O4 72.76(17) . . ?
O8 Mo1 O13 150.6(2) . . ?
O8 Mo1 N1X 80.8(2) . . ?
O13 Mo1 O4 82.09(18) . . ?
O13 Mo1 N1X 79.0(2) . . ?
O14 Mo1 O4 88.04(19) . . ?
O14 Mo1 O8 101.3(2) . . ?
O14 Mo1 O13 92.8(2) . . ?
O14 Mo1 N1X 164.0(2) . . ?
O23 Mo1 O4 167.1(2) . . ?
O23 Mo1 O8 99.9(2) . . ?
O23 Mo1 O13 101.6(2) . . ?
O23 Mo1 O14 104.0(2) . . ?
O23 Mo1 N1X 91.2(2) . . ?
N1X Mo1 O4 77.36(18) . . ?
O1 Mo2 O4 89.41(19) . . ?
O1 Mo2 O8 98.2(2) . . ?
O1 Mo2 O9 96.1(2) . . ?
O1 Mo2 O15 165.6(2) . . ?
O8 Mo2 O4 73.07(17) . . ?
O8 Mo2 O15 82.06(18) . . ?
O9 Mo2 O4 84.97(18) . . ?
O9 Mo2 O8 153.5(2) . . ?
O9 Mo2 O15 78.64(18) . . ?
O15 Mo2 O4 76.86(17) . . ?
O24 Mo2 O1 103.1(2) . . ?
O24 Mo2 O4 164.61(19) . . ?
O24 Mo2 O8 96.0(2) . . ?
O24 Mo2 O9 102.3(2) . . ?
O24 Mo2 O15 91.1(2) . . ?
O9 Mo3 O5 81.79(17) . . ?
O9 Mo3 N3Y 78.67(19) . . ?
O10 Mo3 O5 73.44(18) . . ?
O10 Mo3 O9 151.5(2) . . ?
O10 Mo3 N3Y 82.6(2) . . ?
O16 Mo3 O5 88.23(19) . . ?
O16 Mo3 O9 93.3(2) . . ?
O16 Mo3 O10 99.7(2) . . ?
O16 Mo3 N3Y 164.8(2) . . ?
O25 Mo3 O5 166.5(2) . . ?
O25 Mo3 O9 102.4(2) . . ?
O25 Mo3 O10 98.9(2) . . ?
O25 Mo3 O16 104.2(2) . . ?
O25 Mo3 N3Y 90.2(2) . . ?
N3Y Mo3 O5 77.95(18) . . ?
O2 Mo4 O5 87.91(18) . . ?
O2 Mo4 O10 98.7(2) . . ?
O2 Mo4 O11 95.8(2) . . ?
O2 Mo4 O17 164.2(2) . . ?
O10 Mo4 O5 73.01(17) . . ?
O10 Mo4 O17 82.1(2) . . ?
O11 Mo4 O5 85.85(18) . . ?
O11 Mo4 O10 153.8(2) . . ?
O11 Mo4 O17 78.1(2) . . ?
O17 Mo4 O5 77.21(16) . . ?
O26 Mo4 O2 103.3(3) . . ?
O26 Mo4 O5 166.0(2) . . ?
O26 Mo4 O10 96.8(2) . . ?
O26 Mo4 O11 101.0(3) . . ?
O26 Mo4 O17 92.2(2) . . ?
O11 Mo5 O6 81.14(18) . . ?
O11 Mo5 N5Z 77.9(2) . . ?
O12 Mo5 O6 73.12(19) . . ?
O12 Mo5 O11 150.2(2) . . ?
O12 Mo5 N5Z 83.1(2) . . ?
O18 Mo5 O6 88.3(2) . . ?
O18 Mo5 O11 93.4(2) . . ?
O18 Mo5 O12 100.5(2) . . ?
O18 Mo5 N5Z 166.4(2) . . ?
O27 Mo5 O6 167.3(2) . . ?
O27 Mo5 O11 103.5(3) . . ?
O27 Mo5 O12 98.9(3) . . ?
O27 Mo5 O18 103.1(3) . . ?
O27 Mo5 N5Z 89.2(3) . . ?
N5Z Mo5 O6 80.1(2) . . ?
O3 Mo6 O6 87.5(2) . . ?
O3 Mo6 O12 97.5(2) . . ?
O3 Mo6 O13 96.1(2) . . ?
O3 Mo6 O19 164.2(2) . . ?
O12 Mo6 O6 72.71(19) . . ?
O12 Mo6 O19 81.5(2) . . ?
O13 Mo6 O6 85.89(18) . . ?
O13 Mo6 O12 154.0(2) . . ?
O13 Mo6 O19 79.5(2) . . ?
O19 Mo6 O6 77.18(18) . . ?
O28 Mo6 O3 102.9(3) . . ?
O28 Mo6 O6 166.4(2) . . ?
O28 Mo6 O12 97.0(2) . . ?
O28 Mo6 O13 101.4(2) . . ?
O28 Mo6 O19 92.8(2) . . ?
O14 Mo7A O7 79.94(17) . . ?
O19 Mo7A O7 86.0(2) . . ?
O19 Mo7A O14 87.9(2) . . ?
O19 Mo7A O20A 153.9(2) . . ?
O19 Mo7A O22A 99.8(3) . . ?
O20A Mo7A O7 71.0(2) . . ?
O20A Mo7A O14 76.3(2) . . ?
O22A Mo7A O7 75.3(2) . . ?
O22A Mo7A O14 153.4(3) . . ?
O22A Mo7A O20A 86.5(3) . . ?
O29A Mo7A O7 170.0(3) . . ?
O29A Mo7A O14 100.0(3) . . ?
O29A Mo7A O19 104.0(3) . . ?
O29A Mo7A O20A 99.2(3) . . ?
O29A Mo7A O22A 102.7(3) . . ?
O15 Mo8A O7 86.45(19) . . ?
O15 Mo8A O16 87.4(2) . . ?
O15 Mo8A O20A 100.1(3) . . ?
O15 Mo8A O21A 155.4(2) . . ?
O16 Mo8A O7 80.56(18) . . ?
O20A Mo8A O7 76.1(2) . . ?
O20A Mo8A O16 154.9(2) . . ?
O20A Mo8A O21A 87.1(3) . . ?
O21A Mo8A O7 72.3(2) . . ?
O21A Mo8A O16 77.1(2) . . ?
O30A Mo8A O7 169.9(2) . . ?
O30A Mo8A O15 103.5(3) . . ?
O30A Mo8A O16 98.1(2) . . ?
O30A Mo8A O20A 103.3(3) . . ?
O30A Mo8A O21A 97.6(3) . . ?
O17 Mo9A O7 85.47(18) . . ?
O17 Mo9A O18 87.0(2) . . ?
O17 Mo9A O21A 99.9(3) . . ?
O17 Mo9A O22A 154.0(3) . . ?
O18 Mo9A O7 80.69(17) . . ?
O21A Mo9A O7 75.3(2) . . ?
O21A Mo9A O18 154.3(2) . . ?
O21A Mo9A O22A 86.7(3) . . ?
O22A Mo9A O7 71.8(2) . . ?
O22A Mo9A O18 77.1(3) . . ?
O31A Mo9A O7 170.3(3) . . ?
O31A Mo9A O17 104.2(3) . . ?
O31A Mo9A O18 99.6(3) . . ?
O31A Mo9A O21A 102.6(3) . . ?
O31A Mo9A O22A 98.7(3) . . ?
O14 Mo7B O7 73.3(2) . . ?
O15 Mo7B O7 83.3(3) . . ?
O15 Mo7B O14 95.8(3) . . ?
O15 Mo7B O20B 95.7(7) . . ?
O15 Mo7B O22B 155.2(5) . . ?
O20B Mo7B O7 73.0(3) . . ?
O20B Mo7B O14 142.8(5) . . ?
O22B Mo7B O7 73.2(4) . . ?
O22B Mo7B O14 70.3(8) . . ?
O22B Mo7B O20B 85.0(13) . . ?
O29B Mo7B O7 165.7(14) . . ?
O29B Mo7B O14 103.2(14) . . ?
O29B Mo7B O15 111.0(14) . . ?
O29B Mo7B O20B 105.4(13) . . ?
O29B Mo7B O22B 92.6(14) . . ?
O16 Mo8B O7 77.2(2) . . ?
O17 Mo8B O7 80.8(2) . . ?
O17 Mo8B O16 99.1(3) . . ?
O17 Mo8B O21B 90.4(7) . . ?
O20B Mo8B O7 76.8(3) . . ?
O20B Mo8B O16 72.4(8) . . ?
O20B Mo8B O17 157.3(4) . . ?
O20B Mo8B O21B 85.5(14) . . ?
O21B Mo8B O7 70.0(3) . . ?
O21B Mo8B O16 143.9(5) . . ?
O30B Mo8B O7 167.9(15) . . ?
O30B Mo8B O16 99.3(15) . . ?
O30B Mo8B O17 111.2(15) . . ?
O30B Mo8B O20B 91.1(15) . . ?
O30B Mo8B O21B 109.6(15) . . ?
O18 Mo9B O7 78.1(2) . . ?
O19 Mo9B O7 84.0(3) . . ?
O19 Mo9B O18 92.8(3) . . ?
O19 Mo9B O22B 97.5(7) . . ?
O21B Mo9B O7 77.0(3) . . ?
O21B Mo9B O18 74.6(8) . . ?
O21B Mo9B O19 158.9(5) . . ?
O21B Mo9B O22B 85.6(14) . . ?
O22B Mo9B O7 72.8(3) . . ?
O22B Mo9B O18 147.8(5) . . ?
O31B Mo9B O7 171.6(13) . . ?
O31B Mo9B O18 102.6(15) . . ?
O31B Mo9B O19 104.3(13) . . ?
O31B Mo9B O21B 95.0(13) . . ?
O31B Mo9B O22B 104.2(16) . . ?
O108 Mo11 O104 73.4(2) . . ?
O108 Mo11 N11X 81.6(2) . . ?
O113 Mo11 O104 83.1(2) . . ?
O113 Mo11 O108 152.7(2) . . ?
O113 Mo11 N11X 79.5(2) . . ?
O114 Mo11 O104 88.2(2) . . ?
O114 Mo11 O108 100.3(3) . . ?
O114 Mo11 O113 92.6(2) . . ?
O114 Mo11 N11X 163.7(2) . . ?
O123 Mo11 O104 166.2(2) . . ?
O123 Mo11 O108 98.8(3) . . ?
O123 Mo11 O113 101.1(3) . . ?
O123 Mo11 O114 104.6(3) . . ?
O123 Mo11 N11X 90.9(3) . . ?
N11X Mo11 O104 76.8(2) . . ?
O101 Mo12 O104 87.5(2) . . ?
O101 Mo12 O108 98.9(3) . . ?
O101 Mo12 O109 94.0(3) . . ?
O101 Mo12 O115 162.9(2) . . ?
O108 Mo12 O104 71.7(2) . . ?
O108 Mo12 O115 83.4(2) . . ?
O109 Mo12 O104 85.9(2) . . ?
O109 Mo12 O108 153.5(3) . . ?
O109 Mo12 O115 77.8(2) . . ?
O115 Mo12 O104 77.10(18) . . ?
O124 Mo12 O101 103.2(3) . . ?
O124 Mo12 O104 166.4(3) . . ?
O124 Mo12 O108 98.0(3) . . ?
O124 Mo12 O109 101.5(3) . . ?
O124 Mo12 O115 93.2(3) . . ?
O109 Mo13 O105 82.5(2) . . ?
O109 Mo13 N15Z 79.1(3) . . ?
O110 Mo13 O105 72.5(2) . . ?
O110 Mo13 O109 150.7(2) . . ?
O110 Mo13 N15Z 81.4(3) . . ?
O116 Mo13 O105 88.1(2) . . ?
O116 Mo13 O109 92.6(3) . . ?
O116 Mo13 O110 101.5(3) . . ?
O116 Mo13 N15Z 165.9(3) . . ?
O125 Mo13 O105 167.1(3) . . ?
O125 Mo13 O109 102.3(3) . . ?
O125 Mo13 O110 99.3(3) . . ?
O125 Mo13 O116 103.5(3) . . ?
O125 Mo13 N15Z 89.6(3) . . ?
N15Z Mo13 O105 79.5(2) . . ?
O102 Mo14 O105 87.9(2) . . ?
O102 Mo14 O110 99.0(2) . . ?
O102 Mo14 O111 96.3(2) . . ?
O102 Mo14 O117 163.8(2) . . ?
O110 Mo14 O105 72.8(2) . . ?
O110 Mo14 O117 80.8(2) . . ?
O111 Mo14 O105 85.58(19) . . ?
O111 Mo14 O110 152.9(2) . . ?
O111 Mo14 O117 78.4(2) . . ?
O117 Mo14 O105 76.52(19) . . ?
O126 Mo14 O102 102.9(3) . . ?
O126 Mo14 O105 167.2(2) . . ?
O126 Mo14 O110 98.5(3) . . ?
O126 Mo14 O111 99.7(3) . . ?
O126 Mo14 O117 93.1(2) . . ?
O111 Mo15 O106 80.70(19) . . ?
O111 Mo15 O112 150.6(2) . . ?
O111 Mo15 N13Y 79.5(2) . . ?
O112 Mo15 O106 74.13(19) . . ?
O112 Mo15 N13Y 81.2(2) . . ?
O118 Mo15 O106 87.7(2) . . ?
O118 Mo15 O111 93.0(2) . . ?
O118 Mo15 O112 100.8(2) . . ?
O118 Mo15 N13Y 165.9(2) . . ?
O127 Mo15 O106 168.8(2) . . ?
O127 Mo15 O111 101.8(3) . . ?
O127 Mo15 O112 100.2(3) . . ?
O127 Mo15 O118 103.0(3) . . ?
O127 Mo15 N13Y 90.3(2) . . ?
N13Y Mo15 O106 79.32(18) . . ?
O103 Mo16 O106 88.5(2) . . ?
O103 Mo16 O112 97.8(2) . . ?
O103 Mo16 O113 95.6(2) . . ?
O103 Mo16 O119 164.3(2) . . ?
O112 Mo16 O106 73.22(19) . . ?
O112 Mo16 O119 82.7(2) . . ?
O113 Mo16 O106 83.8(2) . . ?
O113 Mo16 O112 153.0(2) . . ?
O113 Mo16 O119 78.2(2) . . ?
O119 Mo16 O106 76.52(16) . . ?
O128 Mo16 O103 103.3(3) . . ?
O128 Mo16 O106 166.3(2) . . ?
O128 Mo16 O112 98.1(3) . . ?
O128 Mo16 O113 101.5(3) . . ?
O128 Mo16 O119 92.1(2) . . ?
O114 Mo17 O107 80.56(19) . . ?
O114 Mo17 O120 76.2(3) . . ?
O119 Mo17 O107 86.28(19) . . ?
O119 Mo17 O114 85.5(2) . . ?
O119 Mo17 O120 152.5(3) . . ?
O119 Mo17 O122 98.7(3) . . ?
O120 Mo17 O107 70.7(2) . . ?
O122 Mo17 O107 75.0(2) . . ?
O122 Mo17 O114 154.8(2) . . ?
O122 Mo17 O120 89.9(3) . . ?
O129 Mo17 O107 168.8(2) . . ?
O129 Mo17 O114 99.2(3) . . ?
O129 Mo17 O119 104.9(3) . . ?
O129 Mo17 O120 98.3(3) . . ?
O129 Mo17 O122 103.6(3) . . ?
O115 Mo18 O107 86.3(2) . . ?
O115 Mo18 O116 86.1(3) . . ?
O115 Mo18 O121 151.9(3) . . ?
O116 Mo18 O107 80.03(19) . . ?
O116 Mo18 O121 75.7(3) . . ?
O120 Mo18 O107 74.9(2) . . ?
O120 Mo18 O115 99.0(3) . . ?
O120 Mo18 O116 153.9(2) . . ?
O120 Mo18 O121 89.0(3) . . ?
O121 Mo18 O107 69.7(2) . . ?
O130 Mo18 O107 169.2(3) . . ?
O130 Mo18 O115 104.5(3) . . ?
O130 Mo18 O116 98.9(3) . . ?
O130 Mo18 O120 104.4(3) . . ?
O130 Mo18 O121 99.5(3) . . ?
O117 Mo19 O107 86.5(2) . . ?
O117 Mo19 O118 86.1(2) . . ?
O117 Mo19 O121 100.2(3) . . ?
O117 Mo19 O122 153.0(2) . . ?
O118 Mo19 O107 81.42(19) . . ?
O118 Mo19 O122 76.6(2) . . ?
O121 Mo19 O107 75.5(2) . . ?
O121 Mo19 O118 155.6(3) . . ?
O121 Mo19 O122 88.2(3) . . ?
O122 Mo19 O107 70.7(2) . . ?
O131 Mo19 O107 169.6(2) . . ?
O131 Mo19 O117 103.8(3) . . ?
O131 Mo19 O118 98.5(3) . . ?
O131 Mo19 O121 102.8(3) . . ?
O131 Mo19 O122 99.1(3) . . ?
P1 O4 Mo1 124.2(3) . . ?
P1 O4 Mo2 130.7(3) . . ?
Mo2 O4 Mo1 91.42(14) . . ?
P1 O5 Mo3 124.9(2) . . ?
P1 O5 Mo4 129.9(3) . . ?
Mo4 O5 Mo3 91.57(15) . . ?
P1 O6 Mo5 125.2(2) . . ?
P1 O6 Mo6 129.6(3) . . ?
Mo6 O6 Mo5 90.96(17) . . ?
P1 O7 Mo7A 124.8(3) . . ?
P1 O7 Mo8A 125.8(3) . . ?
P1 O7 Mo9A 125.2(2) . . ?
P1 O7 Mo7B 125.4(3) . . ?
P1 O7 Mo8B 124.4(3) . . ?
P1 O7 Mo9B 128.3(3) . . ?
Mo8A O7 Mo7A 90.31(15) . . ?
Mo8A O7 Mo9A 90.21(15) . . ?
Mo9A O7 Mo7A 89.46(15) . . ?
Mo7B O7 Mo8B 86.8(2) . . ?
Mo9B O7 Mo7B 89.9(2) . . ?
Mo9B O7 Mo8B 89.7(2) . . ?
Mo1 O8 Mo2 122.7(2) . . ?
Mo3 O9 Mo2 155.2(3) . . ?
Mo3 O10 Mo4 122.0(2) . . ?
Mo5 O11 Mo4 154.7(3) . . ?
Mo5 O12 Mo6 123.2(3) . . ?
Mo1 O13 Mo6 153.8(3) . . ?
Mo1 O14 Mo7A 143.7(3) . . ?
Mo1 O14 Mo7B 125.1(3) . . ?
Mo8A O15 Mo2 152.6(3) . . ?
Mo7B O15 Mo2 144.6(3) . . ?
Mo3 O16 Mo8A 142.1(3) . . ?
Mo3 O16 Mo8B 128.8(3) . . ?
Mo9A O17 Mo4 152.7(3) . . ?
Mo8B O17 Mo4 138.0(3) . . ?
Mo5 O18 Mo9A 143.4(3) . . ?
Mo5 O18 Mo9B 129.9(3) . . ?
Mo7A O19 Mo6 152.4(3) . . ?
Mo9B O19 Mo6 142.4(3) . . ?
Mo8A O20A Mo7A 122.6(3) . . ?
Mo9A O21A Mo8A 122.1(3) . . ?
Mo7A O22A Mo9A 123.4(3) . . ?
Mo8B O20B Mo7B 123.3(5) . . ?
Mo9B O21B Mo8B 123.2(5) . . ?
Mo7B O22B Mo9B 124.0(6) . . ?
P2 O104 Mo11 125.2(3) . . ?
P2 O104 Mo12 130.5(3) . . ?
Mo11 O104 Mo12 91.78(17) . . ?
P2 O105 Mo13 125.2(3) . . ?
P2 O105 Mo14 130.3(3) . . ?
Mo14 O105 Mo13 91.62(17) . . ?
P2 O106 Mo15 125.9(3) . . ?
P2 O106 Mo16 130.8(3) . . ?
Mo16 O106 Mo15 90.29(16) . . ?
P2 O107 Mo17 125.1(3) . . ?
P2 O107 Mo18 125.1(3) . . ?
P2 O107 Mo19 125.2(3) . . ?
Mo17 O107 Mo18 89.75(15) . . ?
Mo19 O107 Mo17 90.44(16) . . ?
Mo19 O107 Mo18 90.47(16) . . ?
Mo11 O108 Mo12 123.1(3) . . ?
Mo13 O109 Mo12 153.1(3) . . ?
Mo13 O110 Mo14 123.1(3) . . ?
Mo15 O111 Mo14 154.7(3) . . ?
Mo15 O112 Mo16 122.3(2) . . ?
Mo11 O113 Mo16 154.4(3) . . ?
Mo11 O114 Mo17 144.1(3) . . ?
Mo18 O115 Mo12 154.4(3) . . ?
Mo13 O116 Mo18 144.1(4) . . ?
Mo19 O117 Mo14 152.6(3) . . ?
Mo15 O118 Mo19 144.0(3) . . ?
Mo17 O119 Mo16 154.0(3) . . ?
Mo18 O120 Mo17 124.5(3) . . ?
Mo19 O121 Mo18 124.3(3) . . ?
Mo17 O122 Mo19 123.8(3) . . ?
C1X N1X Mo1 124.7(5) . . ?
C1X N1X C2X 105.4(6) . . ?
C2X N1X Mo1 129.8(4) . . ?
C1X N2X C3X 108.2(6) . . ?
C1X N2X C4X 125.0(6) . . ?
C3X N2X C4X 126.0(6) . . ?
C10X N11X Mo11 125.1(6) . . ?
C10X N11X C11X 104.5(7) . . ?
C11X N11X Mo11 130.3(5) . . ?
C10X N12X C7X 125.7(7) . . ?
C10X N12X C12X 106.6(7) . . ?
C12X N12X C7X 127.5(7) . . ?
N1X C1X N2X 111.0(6) . . ?
N1X C1X H1X 124.5 . . ?
N2X C1X H1X 124.5 . . ?
N1X C2X H2X 125.0 . . ?
C3X C2X N1X 110.0(6) . . ?
C3X C2X H2X 125.0 . . ?
N2X C3X H3X 127.4 . . ?
C2X C3X N2X 105.3(6) . . ?
C2X C3X H3X 127.4 . . ?
C5X C4X N2X 118.9(7) . . ?
C9X C4X N2X 121.0(6) . . ?
C9X C4X C5X 120.1(7) . . ?
C4X C5X H5X 120.4 . . ?
C4X C5X C6X 119.1(8) . . ?
C6X C5X H5X 120.4 . . ?
C5X C6X H6X 119.9 . . ?
C7X C6X C5X 120.2(8) . . ?
C7X C6X H6X 119.9 . . ?
C6X C7X N12X 119.8(7) . . ?
C6X C7X C8X 118.9(7) . . ?
C8X C7X N12X 121.3(7) . . ?
C7X C8X H8X 119.2 . . ?
C7X C8X C9X 121.6(7) . . ?
C9X C8X H8X 119.2 . . ?
C4X C9X C8X 119.5(7) . . ?
C4X C9X H9X 120.3 . . ?
C8X C9X H9X 120.3 . . ?
N11X C10X N12X 111.8(7) . . ?
N11X C10X H10X 124.1 . . ?
N12X C10X H10X 124.1 . . ?
N11X C11X H11X 124.3 . . ?
C12X C11X N11X 111.5(8) . . ?
C12X C11X H11X 124.3 . . ?
N12X C12X H12X 127.2 . . ?
C11X C12X N12X 105.6(8) . . ?
C11X C12X H12X 127.2 . . ?
C1Y N3Y Mo3 124.3(4) . . ?
C1Y N3Y C2Y 106.9(5) . . ?
C2Y N3Y Mo3 128.7(4) . . ?
C1Y N4Y C3Y 107.1(5) . . ?
C1Y N4Y C4Y 125.3(6) . . ?
C3Y N4Y C4Y 127.5(6) . . ?
C10Y N13Y Mo15 123.9(5) . . ?
C10Y N13Y C11Y 105.9(6) . . ?
C11Y N13Y Mo15 130.2(5) . . ?
C10Y N14Y C7Y 125.3(6) . . ?
C10Y N14Y C12Y 106.1(6) . . ?
C12Y N14Y C7Y 128.4(6) . . ?
N3Y C1Y N4Y 109.6(6) . . ?
N3Y C1Y H1Y 125.2 . . ?
N4Y C1Y H1Y 125.2 . . ?
N3Y C2Y H2Y 125.1 . . ?
C3Y C2Y N3Y 109.8(6) . . ?
C3Y C2Y H2Y 125.1 . . ?
N4Y C3Y H3Y 126.8 . . ?
C2Y C3Y N4Y 106.4(6) . . ?
C2Y C3Y H3Y 126.8 . . ?
C5Y C4Y N4Y 121.5(6) . . ?
C5Y C4Y C9Y 118.2(6) . . ?
C9Y C4Y N4Y 120.3(6) . . ?
C4Y C5Y H5Y 120.2 . . ?
C4Y C5Y C6Y 119.6(6) . . ?
C6Y C5Y H5Y 120.2 . . ?
C5Y C6Y H6Y 119.3 . . ?
C7Y C6Y C5Y 121.5(6) . . ?
C7Y C6Y H6Y 119.3 . . ?
C6Y C7Y N14Y 120.8(6) . . ?
C6Y C7Y C8Y 119.3(6) . . ?
C8Y C7Y N14Y 119.8(6) . . ?
C7Y C8Y H8Y 120.6 . . ?
C9Y C8Y C7Y 118.8(6) . . ?
C9Y C8Y H8Y 120.6 . . ?
C4Y C9Y H9Y 118.7 . . ?
C8Y C9Y C4Y 122.6(7) . . ?
C8Y C9Y H9Y 118.7 . . ?
N13Y C10Y N14Y 110.5(6) . . ?
N13Y C10Y H10Y 124.7 . . ?
N14Y C10Y H10Y 124.7 . . ?
N13Y C11Y H11Y 124.5 . . ?
C12Y C11Y N13Y 111.0(7) . . ?
C12Y C11Y H11Y 124.5 . . ?
N14Y C12Y H12Y 126.8 . . ?
C11Y C12Y N14Y 106.5(6) . . ?
C11Y C12Y H12Y 126.8 . . ?
C1Z N5Z Mo5 125.8(6) . . ?
C1Z N5Z C2Z 105.6(7) . . ?
C2Z N5Z Mo5 128.1(6) . . ?
C1Z N6Z C4Z 125.0(7) . . ?
C3Z N6Z C1Z 106.7(7) . . ?
C3Z N6Z C4Z 128.2(7) . . ?
C10Z N15Z Mo13 123.6(6) . . ?
C10Z N15Z C11Z 106.5(8) . . ?
C11Z N15Z Mo13 129.9(7) . . ?
C10Z N16Z C7Z 124.9(8) . . ?
C10Z N16Z C12Z 106.5(8) . . ?
C12Z N16Z C7Z 128.4(8) . . ?
N5Z C1Z N6Z 111.4(8) . . ?
N5Z C1Z H1Z 124.3 . . ?
N6Z C1Z H1Z 124.3 . . ?
N5Z C2Z H2Z 125.2 . . ?
C3Z C2Z N5Z 109.5(9) . . ?
C3Z C2Z H2Z 125.2 . . ?
N6Z C3Z C2Z 106.7(9) . . ?
N6Z C3Z H3Z 126.6 . . ?
C2Z C3Z H3Z 126.6 . . ?
C5Z C4Z N6Z 122.4(7) . . ?
C5Z C4Z C9Z 117.7(9) . . ?
C9Z C4Z N6Z 119.7(8) . . ?
C4Z C5Z H5Z 119.7 . . ?
C6Z C5Z C4Z 120.7(8) . . ?
C6Z C5Z H5Z 119.7 . . ?
C5Z C6Z H6Z 119.3 . . ?
C5Z C6Z C7Z 121.3(9) . . ?
C7Z C6Z H6Z 119.3 . . ?
C6Z C7Z N16Z 120.6(9) . . ?
C8Z C7Z N16Z 121.4(8) . . ?
C8Z C7Z C6Z 117.9(8) . . ?
C7Z C8Z H8Z 120.2 . . ?
C9Z C8Z C7Z 119.5(8) . . ?
C9Z C8Z H8Z 120.2 . . ?
C4Z C9Z H9Z 118.6 . . ?
C8Z C9Z C4Z 122.8(9) . . ?
C8Z C9Z H9Z 118.6 . . ?
N15Z C10Z N16Z 111.1(9) . . ?
N15Z C10Z H10Z 124.5 . . ?
N16Z C10Z H10Z 124.5 . . ?
N15Z C11Z H11Z 124.4 . . ?
C12Z C11Z N15Z 111.3(10) . . ?
C12Z C11Z H11Z 124.4 . . ?
N16Z C12Z H12Z 127.7 . . ?
C11Z C12Z N16Z 104.6(9) . . ?
C11Z C12Z H12Z 127.7 . . ?
C111 N1 C121 102.4(8) . . ?
C111 N1 C131 114.0(10) . . ?
C111 N1 C141 112.4(10) . . ?
C131 N1 C121 112.9(9) . . ?
C131 N1 C141 105.0(8) . . ?
C141 N1 C121 110.2(9) . . ?
N1 C111 H11A 108.8 . . ?
N1 C111 H11B 108.8 . . ?
N1 C111 C112 113.8(9) . . ?
H11A C111 H11B 107.7 . . ?
C112 C111 H11A 108.8 . . ?
C112 C111 H11B 108.8 . . ?
C111 C112 H11C 109.6 . . ?
C111 C112 H11D 109.6 . . ?
C111 C112 C113 110.4(8) . . ?
H11C C112 H11D 108.1 . . ?
C113 C112 H11C 109.6 . . ?
C113 C112 H11D 109.6 . . ?
C112 C113 H11E 109.4 . . ?
C112 C113 H11F 109.4 . . ?
H11E C113 H11F 108.0 . . ?
C114 C113 C112 111.3(9) . . ?
C114 C113 H11E 109.4 . . ?
C114 C113 H11F 109.4 . . ?
C113 C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11G C114 H11H 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
N1 C121 H12A 108.8 . . ?
N1 C121 H12B 108.8 . . ?
N1 C121 C122 113.6(9) . . ?
H12A C121 H12B 107.7 . . ?
C122 C121 H12A 108.8 . . ?
C122 C121 H12B 108.8 . . ?
C121 C122 H12C 109.4 . . ?
C121 C122 H12D 109.4 . . ?
C121 C122 C123 111.2(10) . . ?
H12C C122 H12D 108.0 . . ?
C123 C122 H12C 109.4 . . ?
C123 C122 H12D 109.4 . . ?
C122 C123 H12E 108.8 . . ?
C122 C123 H12F 108.8 . . ?
H12E C123 H12F 107.7 . . ?
C124 C123 C122 113.8(10) . . ?
C124 C123 H12E 108.8 . . ?
C124 C123 H12F 108.8 . . ?
C123 C124 H12G 109.5 . . ?
C123 C124 H12H 109.5 . . ?
C123 C124 H12I 109.5 . . ?
H12G C124 H12H 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
N1 C131 H13A 108.5 . . ?
N1 C131 H13B 108.5 . . ?
N1 C131 C132 114.9(9) . . ?
H13A C131 H13B 107.5 . . ?
C132 C131 H13A 108.5 . . ?
C132 C131 H13B 108.5 . . ?
C131 C132 H13C 109.4 . . ?
C131 C132 H13D 109.4 . . ?
H13C C132 H13D 108.0 . . ?
C133 C132 C131 111.2(11) . . ?
C133 C132 H13C 109.4 . . ?
C133 C132 H13D 109.4 . . ?
C132 C133 H13E 108.8 . . ?
C132 C133 H13F 108.8 . . ?
H13E C133 H13F 107.7 . . ?
C134 C133 C132 114.0(12) . . ?
C134 C133 H13E 108.8 . . ?
C134 C133 H13F 108.8 . . ?
C133 C134 H13G 109.5 . . ?
C133 C134 H13H 109.5 . . ?
C133 C134 H13I 109.5 . . ?
H13G C134 H13H 109.5 . . ?
H13G C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
N1 C141 H14A 107.7 . . ?
N1 C141 H14B 107.7 . . ?
N1 C141 C142 118.3(10) . . ?
H14A C141 H14B 107.1 . . ?
C142 C141 H14A 107.7 . . ?
C142 C141 H14B 107.7 . . ?
C141 C142 H14C 109.7 . . ?
C141 C142 H14D 109.7 . . ?
C141 C142 C143 109.7(9) . . ?
H14C C142 H14D 108.2 . . ?
C143 C142 H14C 109.7 . . ?
C143 C142 H14D 109.7 . . ?
C142 C143 H14E 109.6 . . ?
C142 C143 H14F 109.6 . . ?
C142 C143 C144 110.1(10) . . ?
H14E C143 H14F 108.2 . . ?
C144 C143 H14E 109.6 . . ?
C144 C143 H14F 109.6 . . ?
C143 C144 H14G 109.5 . . ?
C143 C144 H14H 109.5 . . ?
C143 C144 H14I 109.5 . . ?
H14G C144 H14H 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
C211 N2 C221 110.4(10) . . ?
C211 N2 C231 112.0(11) . . ?
C211 N2 C241 107.9(9) . . ?
C221 N2 C231 104.8(8) . . ?
C241 N2 C221 110.6(11) . . ?
C241 N2 C231 111.2(11) . . ?
N2 C211 H21A 108.2 . . ?
N2 C211 H21B 108.2 . . ?
N2 C211 C212 116.2(10) . . ?
H21A C211 H21B 107.4 . . ?
C212 C211 H21A 108.2 . . ?
C212 C211 H21B 108.2 . . ?
C211 C212 H21C 109.8 . . ?
C211 C212 H21D 109.8 . . ?
C211 C212 C213 109.2(10) . . ?
H21C C212 H21D 108.3 . . ?
C213 C212 H21C 109.8 . . ?
C213 C212 H21D 109.8 . . ?
C212 C213 H21E 108.5 . . ?
C212 C213 H21F 108.5 . . ?
H21E C213 H21F 107.5 . . ?
C214 C213 C212 115.2(13) . . ?
C214 C213 H21E 108.5 . . ?
C214 C213 H21F 108.5 . . ?
C213 C214 H21G 109.5 . . ?
C213 C214 H21H 109.5 . . ?
C213 C214 H21I 109.5 . . ?
H21G C214 H21H 109.5 . . ?
H21G C214 H21I 109.5 . . ?
H21H C214 H21I 109.5 . . ?
N2 C221 H22A 109.0 . . ?
N2 C221 H22B 109.0 . . ?
N2 C221 C222 112.8(8) . . ?
H22A C221 H22B 107.8 . . ?
C222 C221 H22A 109.0 . . ?
C222 C221 H22B 109.0 . . ?
C221 C222 H22C 109.1 . . ?
C221 C222 H22D 109.1 . . ?
H22C C222 H22D 107.8 . . ?
C223 C222 C221 112.6(7) . . ?
C223 C222 H22C 109.1 . . ?
C223 C222 H22D 109.1 . . ?
C222 C223 H22E 109.2 . . ?
C222 C223 H22F 109.2 . . ?
H22E C223 H22F 107.9 . . ?
C224 C223 C222 111.9(8) . . ?
C224 C223 H22E 109.2 . . ?
C224 C223 H22F 109.2 . . ?
C223 C224 H22G 109.5 . . ?
C223 C224 H22H 109.5 . . ?
C223 C224 H22I 109.5 . . ?
H22G C224 H22H 109.5 . . ?
H22G C224 H22I 109.5 . . ?
H22H C224 H22I 109.5 . . ?
N2 C231 H23A 107.9 . . ?
N2 C231 H23B 107.9 . . ?
H23A C231 H23B 107.2 . . ?
C232 C231 N2 117.7(10) . . ?
C232 C231 H23A 107.9 . . ?
C232 C231 H23B 107.9 . . ?
C231 C232 H23C 109.9 . . ?
C231 C232 H23D 109.9 . . ?
C231 C232 C233 109.1(10) . . ?
H23C C232 H23D 108.3 . . ?
C233 C232 H23C 109.9 . . ?
C233 C232 H23D 109.9 . . ?
C232 C233 H23E 108.9 . . ?
C232 C233 H23F 108.9 . . ?
H23E C233 H23F 107.7 . . ?
C234 C233 C232 113.5(11) . . ?
C234 C233 H23E 108.9 . . ?
C234 C233 H23F 108.9 . . ?
C233 C234 H23G 109.5 . . ?
C233 C234 H23H 109.5 . . ?
C233 C234 H23I 109.5 . . ?
H23G C234 H23H 109.5 . . ?
H23G C234 H23I 109.5 . . ?
H23H C234 H23I 109.5 . . ?
N2 C241 H24A 107.9 . . ?
N2 C241 H24B 107.9 . . ?
N2 C241 C242 117.8(10) . . ?
H24A C241 H24B 107.2 . . ?
C242 C241 H24A 107.9 . . ?
C242 C241 H24B 107.9 . . ?
C241 C242 H24C 109.3 . . ?
C241 C242 H24D 109.3 . . ?
C241 C242 C243 111.6(10) . . ?
H24C C242 H24D 108.0 . . ?
C243 C242 H24C 109.3 . . ?
C243 C242 H24D 109.3 . . ?
C242 C243 H24E 110.0 . . ?
C242 C243 H24F 110.0 . . ?
C242 C243 C244 108.6(11) . . ?
H24E C243 H24F 108.3 . . ?
C244 C243 H24E 110.0 . . ?
C244 C243 H24F 110.0 . . ?
C243 C244 H24G 109.5 . . ?
C243 C244 H24H 109.5 . . ?
C243 C244 H24I 109.5 . . ?
H24G C244 H24H 109.5 . . ?
H24G C244 H24I 109.5 . . ?
H24H C244 H24I 109.5 . . ?
C311 N3 C341 109.6(12) . . ?
C321 N3 C311 106.6(8) . . ?
C321 N3 C341 111.6(11) . . ?
C331 N3 C311 112.9(11) . . ?
C331 N3 C321 112.9(12) . . ?
C331 N3 C341 103.3(8) . . ?
N3 C311 H31A 108.6 . . ?
N3 C311 H31B 108.6 . . ?
N3 C311 C312 114.5(10) . . ?
H31A C311 H31B 107.6 . . ?
C312 C311 H31A 108.6 . . ?
C312 C311 H31B 108.6 . . ?
C311 C312 H31C 108.7 . . ?
C311 C312 H31D 108.7 . . ?
H31C C312 H31D 107.6 . . ?
C313 C312 C311 114.3(12) . . ?
C313 C312 H31C 108.7 . . ?
C313 C312 H31D 108.7 . . ?
C312 C313 H31E 108.8 . . ?
C312 C313 H31F 108.8 . . ?
C312 C313 C314 113.8(14) . . ?
H31E C313 H31F 107.7 . . ?
C314 C313 H31E 108.8 . . ?
C314 C313 H31F 108.8 . . ?
C313 C314 H31G 109.5 . . ?
C313 C314 H31H 109.5 . . ?
C313 C314 H31I 109.5 . . ?
H31G C314 H31H 109.5 . . ?
H31G C314 H31I 109.5 . . ?
H31H C314 H31I 109.5 . . ?
N3 C321 H32A 108.9 . . ?
N3 C321 H32B 108.9 . . ?
N3 C321 C322 113.4(9) . . ?
H32A C321 H32B 107.7 . . ?
C322 C321 H32A 108.9 . . ?
C322 C321 H32B 108.9 . . ?
C321 C322 H32C 109.1 . . ?
C321 C322 H32D 109.1 . . ?
H32C C322 H32D 107.9 . . ?
C323 C322 C321 112.3(11) . . ?
C323 C322 H32C 109.1 . . ?
C323 C322 H32D 109.1 . . ?
C322 C323 H32E 108.6 . . ?
C322 C323 H32F 108.6 . . ?
C322 C323 C324 114.7(13) . . ?
H32E C323 H32F 107.6 . . ?
C324 C323 H32E 108.6 . . ?
C324 C323 H32F 108.6 . . ?
C323 C324 H32G 109.5 . . ?
C323 C324 H32H 109.5 . . ?
C323 C324 H32I 109.5 . . ?
H32G C324 H32H 109.5 . . ?
H32G C324 H32I 109.5 . . ?
H32H C324 H32I 109.5 . . ?
N3 C331 H33A 108.5 . . ?
N3 C331 H33B 108.5 . . ?
N3 C331 C332 115.0(9) . . ?
H33A C331 H33B 107.5 . . ?
C332 C331 H33A 108.5 . . ?
C332 C331 H33B 108.5 . . ?
C331 C332 H33C 109.6 . . ?
C331 C332 H33D 109.6 . . ?
C331 C332 C333 110.2(8) . . ?
H33C C332 H33D 108.1 . . ?
C333 C332 H33C 109.6 . . ?
C333 C332 H33D 109.6 . . ?
C332 C333 H33E 109.4 . . ?
C332 C333 H33F 109.4 . . ?
C332 C333 C334 111.3(8) . . ?
H33E C333 H33F 108.0 . . ?
C334 C333 H33E 109.4 . . ?
C334 C333 H33F 109.4 . . ?
C333 C334 H33G 109.5 . . ?
C333 C334 H33H 109.5 . . ?
C333 C334 H33I 109.5 . . ?
H33G C334 H33H 109.5 . . ?
H33G C334 H33I 109.5 . . ?
H33H C334 H33I 109.5 . . ?
N3 C341 H34A 108.2 . . ?
N3 C341 H34B 108.2 . . ?
N3 C341 C342 116.4(11) . . ?
H34A C341 H34B 107.3 . . ?
C342 C341 H34A 108.2 . . ?
C342 C341 H34B 108.2 . . ?
C341 C342 H34C 110.1 . . ?
C341 C342 H34D 110.1 . . ?
C341 C342 C343 108.1(8) . . ?
H34C C342 H34D 108.4 . . ?
C343 C342 H34C 110.1 . . ?
C343 C342 H34D 110.1 . . ?
C342 C343 H34E 110.1 . . ?
C342 C343 H34F 110.1 . . ?
H34E C343 H34F 108.4 . . ?
C344 C343 C342 108.0(9) . . ?
C344 C343 H34E 110.1 . . ?
C344 C343 H34F 110.1 . . ?
C343 C344 H34G 109.5 . . ?
C343 C344 H34H 109.5 . . ?
C343 C344 H34I 109.5 . . ?
H34G C344 H34H 109.5 . . ?
H34G C344 H34I 109.5 . . ?
H34H C344 H34I 109.5 . . ?
H1CA C1C H1CB 106.5 . . ?
H1CC C1C H1CD 108.2 . . ?
C2C C1C H1CA 106.4 . . ?
C2C C1C H1CB 106.4 . . ?
C2C C1C H1CC 109.7 . . ?
C2C C1C H1CD 109.7 . . ?
C2C C1C Cl1C 123.6(9) . . ?
C2C C1C Cl1K 109.8(9) . . ?
Cl1C C1C H1CA 106.4 . . ?
Cl1C C1C H1CB 106.4 . . ?
Cl1K C1C H1CC 109.7 . . ?
Cl1K C1C H1CD 109.7 . . ?
C1C C2C H2CA 111.5 . . ?
C1C C2C H2CB 111.5 . . ?
C1C C2C H2CC 106.6 . . ?
C1C C2C H2CD 106.6 . . ?
C1C C2C Cl2C 101.2(10) . . ?
C1C C2C Cl2K 123.0(11) . . ?
H2CA C2C H2CB 109.3 . . ?
H2CC C2C H2CD 106.5 . . ?
Cl2C C2C H2CA 111.5 . . ?
Cl2C C2C H2CB 111.5 . . ?
Cl2K C2C H2CC 106.6 . . ?
Cl2K C2C H2CD 106.6 . . ?
H3DA C3D H3DB 107.9 . . ?
C4D C3D H3DA 109.3 . . ?
C4D C3D H3DB 109.3 . . ?
C4D C3D Cl3D 111.7(13) . . ?
Cl3D C3D H3DA 109.3 . . ?
Cl3D C3D H3DB 109.3 . . ?
C3D C4D H4DA 111.9 . . ?
C3D C4D H4DB 111.9 . . ?
C3D C4D Cl4D 99.5(13) . . ?
H4DA C4D H4DB 109.6 . . ?
Cl4D C4D H4DA 111.9 . . ?
Cl4D C4D H4DB 111.9 . . ?
H5EA C5E H5EB 109.1 . . ?
C6E C5E H5EA 111.1 . . ?
C6E C5E H5EB 111.1 . . ?
C6E C5E Cl5E 103.1(9) . . ?
Cl5E C5E H5EA 111.1 . . ?
Cl5E C5E H5EB 111.1 . . ?
C5E C6E H6EA 111.0 . . ?
C5E C6E H6EB 111.0 . . ?
C5E C6E Cl6E 104.0(10) . . ?
H6EA C6E H6EB 109.0 . . ?
Cl6E C6E H6EA 111.0 . . ?
Cl6E C6E H6EB 111.0 . . ?
H7FA C7F H7FB 107.7 . . ?
C8F C7F H7FA 108.8 . . ?
C8F C7F H7FB 108.8 . . ?
C8F C7F Cl7F 114(2) . . ?
Cl7F C7F H7FA 108.8 . . ?
Cl7F C7F H7FB 108.8 . . ?
C7F C8F H8FA 108.4 . . ?
C7F C8F H8FB 108.4 . . ?
C7F C8F Cl8F 116(2) . . ?
H8FA C8F H8FB 107.4 . . ?
Cl8F C8F H8FA 108.4 . . ?
Cl8F C8F H8FB 108.4 . . ?
H9GA C9G H9GB 109.9 . . ?
H9GC C9G H9GD 107.5 . . ?
C10G C9G H9GA 112.3 . . ?
C10G C9G H9GB 112.3 . . ?
C10G C9G H9GC 108.5 . . ?
C10G C9G H9GD 108.5 . . ?
C10G C9G Cl9G 97(2) . . ?
C10G C9G Cl9L 115(3) . . ?
Cl9G C9G H9GA 112.3 . . ?
Cl9G C9G H9GB 112.3 . . ?
Cl9L C9G H9GC 108.5 . . ?
Cl9L C9G H9GD 108.5 . . ?
C9G C10G H10A 106.1 . . ?
C9G C10G H10B 106.1 . . ?
C9G C10G Cl0G 125(2) . . ?
H10A C10G H10B 106.3 . . ?
Cl0G C10G H10A 106.1 . . ?
Cl0G C10G H10B 106.1 . . ?

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 N1X C1X N2X -174.9(5) . . . . ?
Mo1 N1X C2X C3X 175.8(5) . . . . ?
Mo3 N3Y C1Y N4Y 174.5(4) . . . . ?
Mo3 N3Y C2Y C3Y -173.8(5) . . . . ?
Mo5 N5Z C1Z N6Z 171.6(5) . . . . ?
Mo5 N5Z C2Z C3Z -171.0(8) . . . . ?
Mo11 N11X C10X N12X 179.2(5) . . . . ?
Mo11 N11X C11X C12X -179.8(6) . . . . ?
Mo13 N15Z C10Z N16Z 176.8(5) . . . . ?
Mo13 N15Z C11Z C12Z -175.8(8) . . . . ?
Mo15 N13Y C10Y N14Y 178.0(5) . . . . ?
Mo15 N13Y C11Y C12Y -176.9(6) . . . . ?
O1 Mo2 O9 Mo3 -130.9(6) . . . . ?
O4 P1 O5 Mo3 62.7(3) . . . . ?
O4 P1 O5 Mo4 -168.5(3) . . . . ?
O4 P1 O6 Mo5 -174.4(3) . . . . ?
O4 P1 O6 Mo6 -46.8(4) . . . . ?
O4 P1 O7 Mo7A 68.6(4) . . . . ?
O4 P1 O7 Mo8A -52.0(4) . . . . ?
O4 P1 O7 Mo9A -172.9(3) . . . . ?
O4 P1 O7 Mo7B -12.4(4) . . . . ?
O4 P1 O7 Mo8B -126.1(3) . . . . ?
O4 P1 O7 Mo9B 111.6(3) . . . . ?
O4 Mo1 O8 Mo2 -0.6(2) . . . . ?
O4 Mo1 O13 Mo6 51.6(6) . . . . ?
O4 Mo1 O14 Mo7A -60.2(5) . . . . ?
O4 Mo1 O14 Mo7B 46.6(3) . . . . ?
O4 Mo2 O9 Mo3 -42.0(6) . . . . ?
O5 P1 O4 Mo1 -175.3(2) . . . . ?
O5 P1 O4 Mo2 -46.6(4) . . . . ?
O5 P1 O6 Mo5 64.0(4) . . . . ?
O5 P1 O6 Mo6 -168.4(3) . . . . ?
O5 P1 O7 Mo7A -172.0(3) . . . . ?
O5 P1 O7 Mo8A 67.4(3) . . . . ?
O5 P1 O7 Mo9A -53.5(4) . . . . ?
O5 P1 O7 Mo7B 107.0(3) . . . . ?
O5 P1 O7 Mo8B -6.8(4) . . . . ?
O5 P1 O7 Mo9B -129.0(3) . . . . ?
O5 Mo3 O9 Mo2 51.2(6) . . . . ?
O5 Mo3 O10 Mo4 0.1(2) . . . . ?
O5 Mo3 O16 Mo8A -59.1(5) . . . . ?
O5 Mo3 O16 Mo8B 46.7(3) . . . . ?
O6 P1 O4 Mo1 63.2(3) . . . . ?
O6 P1 O4 Mo2 -168.1(3) . . . . ?
O6 P1 O5 Mo3 -175.1(3) . . . . ?
O6 P1 O5 Mo4 -46.2(4) . . . . ?
O6 P1 O7 Mo7A -52.2(4) . . . . ?
O6 P1 O7 Mo8A -172.8(3) . . . . ?
O6 P1 O7 Mo9A 66.2(4) . . . . ?
O6 P1 O7 Mo7B -133.2(3) . . . . ?
O6 P1 O7 Mo8B 113.0(3) . . . . ?
O6 P1 O7 Mo9B -9.3(4) . . . . ?
O6 Mo5 O11 Mo4 50.8(6) . . . . ?
O6 Mo5 O12 Mo6 -0.7(3) . . . . ?
O6 Mo5 O18 Mo9A -59.0(5) . . . . ?
O6 Mo5 O18 Mo9B 41.2(4) . . . . ?
O7 P1 O4 Mo1 -56.5(3) . . . . ?
O7 P1 O4 Mo2 72.2(4) . . . . ?
O7 P1 O5 Mo3 -55.8(3) . . . . ?
O7 P1 O5 Mo4 73.0(4) . . . . ?
O7 P1 O6 Mo5 -55.1(4) . . . . ?
O7 P1 O6 Mo6 72.5(4) . . . . ?
O7 Mo7A O19 Mo6 -48.3(6) . . . . ?
O7 Mo7A O22A Mo9A 0.3(4) . . . . ?
O7 Mo8A O15 Mo2 -45.2(6) . . . . ?
O7 Mo8A O20A Mo7A 1.6(3) . . . . ?
O7 Mo9A O17 Mo4 -46.5(6) . . . . ?
O7 Mo9A O21A Mo8A 1.2(3) . . . . ?
O7 Mo7B O15 Mo2 67.7(5) . . . . ?
O7 Mo7B O22B Mo9B 1.7(11) . . . . ?
O7 Mo8B O20B Mo7B -1.8(11) . . . . ?
O7 Mo9B O21B Mo8B 2.1(12) . . . . ?
O8 Mo1 O13 Mo6 82.8(8) . . . . ?
O8 Mo1 O14 Mo7A -132.2(5) . . . . ?
O8 Mo1 O14 Mo7B -25.4(3) . . . . ?
O8 Mo2 O9 Mo3 -8.4(9) . . . . ?
O9 Mo3 O10 Mo4 -30.5(6) . . . . ?
O9 Mo3 O16 Mo8A 22.6(5) . . . . ?
O9 Mo3 O16 Mo8B 128.4(3) . . . . ?
O10 Mo3 O9 Mo2 80.7(8) . . . . ?
O10 Mo3 O16 Mo8A -131.9(5) . . . . ?
O10 Mo3 O16 Mo8B -26.2(4) . . . . ?
O11 Mo5 O12 Mo6 -32.0(6) . . . . ?
O11 Mo5 O18 Mo9A 22.0(5) . . . . ?
O11 Mo5 O18 Mo9B 122.2(4) . . . . ?
O12 Mo5 O11 Mo4 81.0(8) . . . . ?
O12 Mo5 O18 Mo9A -131.5(5) . . . . ?
O12 Mo5 O18 Mo9B -31.3(4) . . . . ?
O13 Mo1 O8 Mo2 -33.2(5) . . . . ?
O13 Mo1 O14 Mo7A 21.8(5) . . . . ?
O13 Mo1 O14 Mo7B 128.6(3) . . . . ?
O14 Mo1 O8 Mo2 83.7(3) . . . . ?
O14 Mo1 O13 Mo6 -36.1(7) . . . . ?
O14 Mo7A O19 Mo6 31.8(6) . . . . ?
O14 Mo7A O22A Mo9A -21.6(9) . . . . ?
O14 Mo7B O15 Mo2 -4.7(5) . . . . ?
O14 Mo7B O22B Mo9B 79.6(13) . . . . ?
O15 Mo2 O9 Mo3 35.5(6) . . . . ?
O15 Mo8A O20A Mo7A 85.3(4) . . . . ?
O15 Mo7B O22B Mo9B 21(3) . . . . ?
O16 Mo3 O9 Mo2 -36.6(6) . . . . ?
O16 Mo3 O10 Mo4 85.4(3) . . . . ?
O16 Mo8A O15 Mo2 35.4(6) . . . . ?
O16 Mo8A O20A Mo7A -20.3(8) . . . . ?
O16 Mo8B O20B Mo7B 78.7(13) . . . . ?
O17 Mo9A O21A Mo8A 83.8(4) . . . . ?
O17 Mo8B O20B Mo7B 8(3) . . . . ?
O18 Mo5 O11 Mo4 -37.0(7) . . . . ?
O18 Mo5 O12 Mo6 84.3(3) . . . . ?
O18 Mo9A O17 Mo4 34.4(7) . . . . ?
O18 Mo9A O21A Mo8A -20.2(9) . . . . ?
O18 Mo9B O21B Mo8B 83.1(13) . . . . ?
O19 Mo7A O22A Mo9A 83.5(4) . . . . ?
O19 Mo9B O21B Mo8B 28(3) . . . . ?
O20A Mo7A O19 Mo6 -20.3(10) . . . . ?
O20A Mo7A O22A Mo9A -71.0(4) . . . . ?
O20A Mo8A O15 Mo2 -120.4(6) . . . . ?
O21A Mo8A O15 Mo2 -15.1(10) . . . . ?
O21A Mo8A O20A Mo7A -70.9(4) . . . . ?
O21A Mo9A O17 Mo4 -120.7(7) . . . . ?
O22A Mo7A O19 Mo6 -122.6(6) . . . . ?
O22A Mo9A O17 Mo4 -17.6(11) . . . . ?
O22A Mo9A O21A Mo8A -70.9(4) . . . . ?
O20B Mo7B O15 Mo2 139.8(5) . . . . ?
O20B Mo7B O22B Mo9B -72.0(14) . . . . ?
O21B Mo8B O20B Mo7B -72.3(14) . . . . ?
O22B Mo7B O15 Mo2 49(2) . . . . ?
O22B Mo9B O21B Mo8B -71.3(14) . . . . ?
O23 Mo1 O8 Mo2 -169.7(3) . . . . ?
O23 Mo1 O13 Mo6 -141.0(6) . . . . ?
O23 Mo1 O14 Mo7A 124.5(5) . . . . ?
O23 Mo1 O14 Mo7B -128.7(3) . . . . ?
O24 Mo2 O9 Mo3 124.2(6) . . . . ?
O25 Mo3 O9 Mo2 -141.9(6) . . . . ?
O25 Mo3 O10 Mo4 -168.5(3) . . . . ?
O25 Mo3 O16 Mo8A 126.3(5) . . . . ?
O25 Mo3 O16 Mo8B -128.0(4) . . . . ?
O27 Mo5 O11 Mo4 -141.3(6) . . . . ?
O27 Mo5 O12 Mo6 -170.5(3) . . . . ?
O27 Mo5 O18 Mo9A 126.7(5) . . . . ?
O27 Mo5 O18 Mo9B -133.2(4) . . . . ?
O29A Mo7A O19 Mo6 131.5(6) . . . . ?
O29A Mo7A O22A Mo9A -169.6(4) . . . . ?
O30A Mo8A O15 Mo2 133.1(6) . . . . ?
O30A Mo8A O20A Mo7A -168.0(4) . . . . ?
O31A Mo9A O17 Mo4 133.5(7) . . . . ?
O31A Mo9A O21A Mo8A -169.1(4) . . . . ?
O29B Mo7B O15 Mo2 -111.3(15) . . . . ?
O29B Mo7B O22B Mo9B -177.3(18) . . . . ?
O30B Mo8B O20B Mo7B 178(2) . . . . ?
O31B Mo9B O21B Mo8B -175(2) . . . . ?
O104 P2 O105 Mo13 63.0(4) . . . . ?
O104 P2 O105 Mo14 -166.8(3) . . . . ?
O104 P2 O106 Mo15 -175.1(3) . . . . ?
O104 P2 O106 Mo16 -45.8(4) . . . . ?
O104 P2 O107 Mo17 67.2(4) . . . . ?
O104 P2 O107 Mo18 -51.9(4) . . . . ?
O104 P2 O107 Mo19 -172.4(3) . . . . ?
O104 Mo11 O108 Mo12 0.5(3) . . . . ?
O104 Mo11 O113 Mo16 52.3(6) . . . . ?
O104 Mo11 O114 Mo17 -57.4(5) . . . . ?
O105 P2 O104 Mo11 -176.6(3) . . . . ?
O105 P2 O104 Mo12 -45.8(4) . . . . ?
O105 P2 O106 Mo15 62.2(4) . . . . ?
O105 P2 O106 Mo16 -168.5(3) . . . . ?
O105 P2 O107 Mo17 -173.2(3) . . . . ?
O105 P2 O107 Mo18 67.7(4) . . . . ?
O105 P2 O107 Mo19 -52.7(4) . . . . ?
O105 Mo13 O109 Mo12 48.9(6) . . . . ?
O105 Mo13 O110 Mo14 1.1(3) . . . . ?
O105 Mo13 O116 Mo18 -59.2(6) . . . . ?
O106 P2 O104 Mo11 60.6(4) . . . . ?
O106 P2 O104 Mo12 -168.6(3) . . . . ?
O106 P2 O105 Mo13 -173.9(3) . . . . ?
O106 P2 O105 Mo14 -43.7(4) . . . . ?
O106 P2 O107 Mo17 -53.3(4) . . . . ?
O106 P2 O107 Mo18 -172.4(3) . . . . ?
O106 P2 O107 Mo19 67.1(4) . . . . ?
O106 Mo15 O111 Mo14 53.0(6) . . . . ?
O106 Mo15 O112 Mo16 1.3(2) . . . . ?
O106 Mo15 O118 Mo19 -56.4(5) . . . . ?
O107 P2 O104 Mo11 -58.2(4) . . . . ?
O107 P2 O104 Mo12 72.6(4) . . . . ?
O107 P2 O105 Mo13 -55.5(4) . . . . ?
O107 P2 O105 Mo14 74.7(4) . . . . ?
O107 P2 O106 Mo15 -56.2(4) . . . . ?
O107 P2 O106 Mo16 73.1(4) . . . . ?
O107 Mo17 O119 Mo16 -43.9(7) . . . . ?
O107 Mo17 O122 Mo19 3.2(3) . . . . ?
O107 Mo18 O115 Mo12 -43.3(8) . . . . ?
O107 Mo18 O120 Mo17 4.0(4) . . . . ?
O107 Mo19 O117 Mo14 -43.9(7) . . . . ?
O107 Mo19 O121 Mo18 2.1(3) . . . . ?
O108 Mo11 O113 Mo16 83.0(9) . . . . ?
O108 Mo11 O114 Mo17 -130.2(5) . . . . ?
O109 Mo13 O110 Mo14 -31.8(7) . . . . ?
O109 Mo13 O116 Mo18 23.2(6) . . . . ?
O110 Mo13 O109 Mo12 80.5(9) . . . . ?
O110 Mo13 O116 Mo18 -130.9(6) . . . . ?
O111 Mo15 O112 Mo16 -30.8(6) . . . . ?
O111 Mo15 O118 Mo19 24.1(5) . . . . ?
O112 Mo15 O111 Mo14 84.1(8) . . . . ?
O112 Mo15 O118 Mo19 -129.8(5) . . . . ?
O113 Mo11 O108 Mo12 -31.4(8) . . . . ?
O113 Mo11 O114 Mo17 25.6(5) . . . . ?
O114 Mo11 O108 Mo12 85.5(4) . . . . ?
O114 Mo11 O113 Mo16 -35.6(7) . . . . ?
O114 Mo17 O119 Mo16 36.9(7) . . . . ?
O114 Mo17 O122 Mo19 -11.1(8) . . . . ?
O115 Mo18 O120 Mo17 87.6(4) . . . . ?
O116 Mo13 O109 Mo12 -38.8(7) . . . . ?
O116 Mo13 O110 Mo14 85.4(3) . . . . ?
O116 Mo18 O115 Mo12 37.0(8) . . . . ?
O116 Mo18 O120 Mo17 -11.9(10) . . . . ?
O117 Mo19 O121 Mo18 85.7(4) . . . . ?
O118 Mo15 O111 Mo14 -34.2(7) . . . . ?
O118 Mo15 O112 Mo16 85.8(3) . . . . ?
O118 Mo19 O117 Mo14 37.8(7) . . . . ?
O118 Mo19 O121 Mo18 -17.6(9) . . . . ?
O119 Mo17 O122 Mo19 86.9(4) . . . . ?
O120 Mo17 O119 Mo16 -11.1(11) . . . . ?
O120 Mo17 O122 Mo19 -66.9(4) . . . . ?
O120 Mo18 O115 Mo12 -117.3(8) . . . . ?
O121 Mo18 O115 Mo12 -12.4(12) . . . . ?
O121 Mo18 O120 Mo17 -65.3(4) . . . . ?
O121 Mo19 O117 Mo14 -118.4(7) . . . . ?
O122 Mo17 O119 Mo16 -118.0(7) . . . . ?
O122 Mo19 O117 Mo14 -12.0(12) . . . . ?
O122 Mo19 O121 Mo18 -68.5(4) . . . . ?
O123 Mo11 O108 Mo12 -167.8(4) . . . . ?
O123 Mo11 O113 Mo16 -141.0(7) . . . . ?
O123 Mo11 O114 Mo17 127.8(5) . . . . ?
O125 Mo13 O109 Mo12 -143.2(7) . . . . ?
O125 Mo13 O110 Mo14 -168.7(3) . . . . ?
O125 Mo13 O116 Mo18 126.5(6) . . . . ?
O127 Mo15 O111 Mo14 -138.2(7) . . . . ?
O127 Mo15 O112 Mo16 -168.7(3) . . . . ?
O127 Mo15 O118 Mo19 126.9(5) . . . . ?
O129 Mo17 O119 Mo16 135.3(7) . . . . ?
O129 Mo17 O122 Mo19 -165.4(4) . . . . ?
O130 Mo18 O115 Mo12 135.2(8) . . . . ?
O130 Mo18 O120 Mo17 -164.8(5) . . . . ?
O131 Mo19 O117 Mo14 135.6(7) . . . . ?
O131 Mo19 O121 Mo18 -167.4(4) . . . . ?
N1X Mo1 O8 Mo2 -80.2(3) . . . . ?
N1X Mo1 O13 Mo6 130.1(7) . . . . ?
N1X Mo1 O14 Mo7A -36.4(13) . . . . ?
N1X Mo1 O14 Mo7B 70.4(10) . . . . ?
N1X C2X C3X N2X -0.7(9) . . . . ?
N2X C4X C5X C6X 175.1(9) . . . . ?
N2X C4X C9X C8X -175.6(8) . . . . ?
N11X Mo11 O108 Mo12 -78.1(4) . . . . ?
N11X Mo11 O113 Mo16 130.1(7) . . . . ?
N11X Mo11 O114 Mo17 -34.7(13) . . . . ?
N11X C11X C12X N12X 2.9(11) . . . . ?
N12X C7X C8X C9X 174.7(8) . . . . ?
C1X N1X C2X C3X -0.6(9) . . . . ?
C1X N2X C3X C2X 1.8(9) . . . . ?
C1X N2X C4X C5X -12.2(12) . . . . ?
C1X N2X C4X C9X 169.8(8) . . . . ?
C2X N1X C1X N2X 1.8(9) . . . . ?
C3X N2X C1X N1X -2.3(9) . . . . ?
C3X N2X C4X C5X 178.8(8) . . . . ?
C3X N2X C4X C9X 0.8(13) . . . . ?
C4X N2X C1X N1X -172.9(7) . . . . ?
C4X N2X C3X C2X 172.3(7) . . . . ?
C4X C5X C6X C7X 1.1(16) . . . . ?
C5X C4X C9X C8X 6.5(14) . . . . ?
C5X C6X C7X N12X -175.2(9) . . . . ?
C5X C6X C7X C8X 5.0(15) . . . . ?
C6X C7X C8X C9X -5.6(14) . . . . ?
C7X N12X C10X N11X -176.6(8) . . . . ?
C7X N12X C12X C11X 174.4(8) . . . . ?
C7X C8X C9X C4X -0.2(14) . . . . ?
C9X C4X C5X C6X -6.9(14) . . . . ?
C10X N11X C11X C12X -3.4(11) . . . . ?
C10X N12X C7X C6X -164.2(9) . . . . ?
C10X N12X C7X C8X 15.5(14) . . . . ?
C10X N12X C12X C11X -1.2(10) . . . . ?
C11X N11X C10X N12X 2.5(10) . . . . ?
C12X N12X C7X C6X 21.0(14) . . . . ?
C12X N12X C7X C8X -159.3(9) . . . . ?
C12X N12X C10X N11X -0.9(10) . . . . ?
N3Y Mo3 O9 Mo2 130.4(6) . . . . ?
N3Y Mo3 O10 Mo4 -79.4(3) . . . . ?
N3Y Mo3 O16 Mo8A -34.7(12) . . . . ?
N3Y Mo3 O16 Mo8B 71.1(9) . . . . ?
N3Y C2Y C3Y N4Y -3.1(9) . . . . ?
N4Y C4Y C5Y C6Y 176.4(7) . . . . ?
N4Y C4Y C9Y C8Y -176.5(8) . . . . ?
N13Y Mo15 O111 Mo14 133.7(7) . . . . ?
N13Y Mo15 O112 Mo16 -80.0(3) . . . . ?
N13Y Mo15 O118 Mo19 -33.1(13) . . . . ?
N13Y C11Y C12Y N14Y -1.3(10) . . . . ?
N14Y C7Y C8Y C9Y 176.0(8) . . . . ?
C1Y N3Y C2Y C3Y 4.1(9) . . . . ?
C1Y N4Y C3Y C2Y 0.9(9) . . . . ?
C1Y N4Y C4Y C5Y 25.1(11) . . . . ?
C1Y N4Y C4Y C9Y -157.0(8) . . . . ?
C2Y N3Y C1Y N4Y -3.5(8) . . . . ?
C3Y N4Y C1Y N3Y 1.7(8) . . . . ?
C3Y N4Y C4Y C5Y -150.3(8) . . . . ?
C3Y N4Y C4Y C9Y 27.6(12) . . . . ?
C4Y N4Y C1Y N3Y -174.5(6) . . . . ?
C4Y N4Y C3Y C2Y 176.9(7) . . . . ?
C4Y C5Y C6Y C7Y 0.1(13) . . . . ?
C5Y C4Y C9Y C8Y 1.5(13) . . . . ?
C5Y C6Y C7Y N14Y -176.0(7) . . . . ?
C5Y C6Y C7Y C8Y 1.5(13) . . . . ?
C6Y C7Y C8Y C9Y -1.5(13) . . . . ?
C7Y N14Y C10Y N13Y -175.8(7) . . . . ?
C7Y N14Y C12Y C11Y 176.0(7) . . . . ?
C7Y C8Y C9Y C4Y 0.0(14) . . . . ?
C9Y C4Y C5Y C6Y -1.6(12) . . . . ?
C10Y N13Y C11Y C12Y 0.7(10) . . . . ?
C10Y N14Y C7Y C6Y -179.0(8) . . . . ?
C10Y N14Y C7Y C8Y 3.5(12) . . . . ?
C10Y N14Y C12Y C11Y 1.3(9) . . . . ?
C11Y N13Y C10Y N14Y 0.1(9) . . . . ?
C12Y N14Y C7Y C6Y 7.3(12) . . . . ?
C12Y N14Y C7Y C8Y -170.2(8) . . . . ?
C12Y N14Y C10Y N13Y -0.9(9) . . . . ?
N5Z Mo5 O11 Mo4 132.5(7) . . . . ?
N5Z Mo5 O12 Mo6 -82.5(3) . . . . ?
N5Z Mo5 O18 Mo9A -27.5(14) . . . . ?
N5Z Mo5 O18 Mo9B 72.7(12) . . . . ?
N5Z C2Z C3Z N6Z -1.4(15) . . . . ?
N6Z C4Z C5Z C6Z 177.0(8) . . . . ?
N6Z C4Z C9Z C8Z -177.2(9) . . . . ?
N15Z Mo13 O109 Mo12 129.6(7) . . . . ?
N15Z Mo13 O110 Mo14 -80.6(3) . . . . ?
N15Z Mo13 O116 Mo18 -30.6(17) . . . . ?
N15Z C11Z C12Z N16Z -2.1(13) . . . . ?
N16Z C7Z C8Z C9Z 179.4(8) . . . . ?
C1Z N5Z C2Z C3Z 1.6(13) . . . . ?
C1Z N6Z C3Z C2Z 0.7(14) . . . . ?
C1Z N6Z C4Z C5Z 15.1(14) . . . . ?
C1Z N6Z C4Z C9Z -168.1(8) . . . . ?
C2Z N5Z C1Z N6Z -1.2(11) . . . . ?
C3Z N6Z C1Z N5Z 0.3(11) . . . . ?
C3Z N6Z C4Z C5Z -159.9(11) . . . . ?
C3Z N6Z C4Z C9Z 16.9(15) . . . . ?
C4Z N6Z C1Z N5Z -175.5(8) . . . . ?
C4Z N6Z C3Z C2Z 176.4(10) . . . . ?
C4Z C5Z C6Z C7Z 0.2(13) . . . . ?
C5Z C4Z C9Z C8Z -0.3(14) . . . . ?
C5Z C6Z C7Z N16Z -179.5(8) . . . . ?
C5Z C6Z C7Z C8Z -0.4(13) . . . . ?
C6Z C7Z C8Z C9Z 0.3(13) . . . . ?
C7Z N16Z C10Z N15Z -175.1(8) . . . . ?
C7Z N16Z C12Z C11Z 176.2(9) . . . . ?
C7Z C8Z C9Z C4Z 0.1(15) . . . . ?
C9Z C4Z C5Z C6Z 0.1(13) . . . . ?
C10Z N15Z C11Z C12Z 2.2(13) . . . . ?
C10Z N16Z C7Z C6Z -165.8(8) . . . . ?
C10Z N16Z C7Z C8Z 15.2(13) . . . . ?
C10Z N16Z C12Z C11Z 1.2(12) . . . . ?
C11Z N15Z C10Z N16Z -1.4(11) . . . . ?
C12Z N16Z C7Z C6Z 20.0(14) . . . . ?
C12Z N16Z C7Z C8Z -159.1(10) . . . . ?
C12Z N16Z C10Z N15Z 0.2(11) . . . . ?
N1 C111 C112 C113 -175.4(14) . . . . ?
N1 C121 C122 C123 167.4(10) . . . . ?
N1 C131 C132 C133 177.7(11) . . . . ?
N1 C141 C142 C143 -178.2(11) . . . . ?
C111 N1 C121 C122 176.6(11) . . . . ?
C111 N1 C131 C132 54.9(13) . . . . ?
C111 N1 C141 C142 -56.9(14) . . . . ?
C111 C112 C113 C114 165.7(17) . . . . ?
C121 N1 C111 C112 -179.6(13) . . . . ?
C121 N1 C131 C132 -61.5(13) . . . . ?
C121 N1 C141 C142 56.7(15) . . . . ?
C121 C122 C123 C124 -77.4(15) . . . . ?
C131 N1 C111 C112 58.1(16) . . . . ?
C131 N1 C121 C122 -60.3(13) . . . . ?
C131 N1 C141 C142 178.5(11) . . . . ?
C131 C132 C133 C134 -68.1(17) . . . . ?
C141 N1 C111 C112 -61.3(16) . . . . ?
C141 N1 C121 C122 56.8(13) . . . . ?
C141 N1 C131 C132 178.4(10) . . . . ?
C141 C142 C143 C144 74.0(16) . . . . ?
N2 C211 C212 C213 169.3(11) . . . . ?
N2 C221 C222 C223 -178.3(12) . . . . ?
N2 C231 C232 C233 176.5(14) . . . . ?
N2 C241 C242 C243 169.2(13) . . . . ?
C211 N2 C221 C222 60.2(16) . . . . ?
C211 N2 C231 C232 -55.6(17) . . . . ?
C211 N2 C241 C242 175.6(14) . . . . ?
C211 C212 C213 C214 168.9(14) . . . . ?
C221 N2 C211 C212 52.2(15) . . . . ?
C221 N2 C231 C232 -175.3(14) . . . . ?
C221 N2 C241 C242 -63.6(17) . . . . ?
C221 C222 C223 C224 56.4(19) . . . . ?
C231 N2 C211 C212 -64.3(15) . . . . ?
C231 N2 C221 C222 -179.1(12) . . . . ?
C231 N2 C241 C242 52.5(17) . . . . ?
C231 C232 C233 C234 -162.8(17) . . . . ?
C241 N2 C211 C212 173.1(13) . . . . ?
C241 N2 C221 C222 -59.2(15) . . . . ?
C241 N2 C231 C232 65.1(16) . . . . ?
C241 C242 C243 C244 -77.9(19) . . . . ?
N3 C311 C312 C313 -178.0(14) . . . . ?
N3 C321 C322 C323 -177.3(14) . . . . ?
N3 C331 C332 C333 175.7(13) . . . . ?
N3 C341 C342 C343 178.1(16) . . . . ?
C311 N3 C321 C322 -177.7(13) . . . . ?
C311 N3 C331 C332 -65.2(15) . . . . ?
C311 N3 C341 C342 58.1(17) . . . . ?
C311 C312 C313 C314 176.7(14) . . . . ?
C321 N3 C311 C312 179.1(13) . . . . ?
C321 N3 C331 C332 55.8(15) . . . . ?
C321 N3 C341 C342 -59.7(18) . . . . ?
C321 C322 C323 C324 -179.0(14) . . . . ?
C331 N3 C311 C312 -56.3(17) . . . . ?
C331 N3 C321 C322 57.7(16) . . . . ?
C331 N3 C341 C342 178.7(14) . . . . ?
C331 C332 C333 C334 176.0(15) . . . . ?
C341 N3 C311 C312 58.3(16) . . . . ?
C341 N3 C321 C322 -58.1(17) . . . . ?
C341 N3 C331 C332 176.5(12) . . . . ?
C341 C342 C343 C344 177(2) . . . . ?
Cl1C C1C C2C Cl2C 52.2(15) . . . . ?
Cl1K C1C C2C Cl2K 65.2(14) . . . . ?
Cl3D C3D C4D Cl4D 76.3(15) . . . . ?
Cl5E C5E C6E Cl6E 74(2) . . . . ?
Cl7F C7F C8F Cl8F 68(3) . . . . ?
Cl9G C9G C10G Cl0G -77(3) . . . . ?
Cl9L C9G C10G Cl0G 20(4) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.565 -0.153 0.293 7626 2174 ' '
2 0.830 0.049 0.056 10 0 ' '
3 0.279 0.117 0.033 16 -1 ' '
4 0.779 0.382 0.534 16 -1 ' '
5 0.330 0.451 0.556 10 0 ' '
6 0.670 0.549 0.444 11 0 ' '
7 0.221 0.617 0.466 16 -1 ' '
8 0.721 0.882 0.966 16 -1 ' '
9 0.170 0.951 0.944 11 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.278
_oxdiff_exptl_absorpt_empirical_full_min 0.845
####################################################################### 
# 
# 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_Compound_IV
_database_code_depnum_ccdc_archive 'CCDC 2345497'
loop_
_audit_author_name
_audit_author_address
'Kosuke Suzuki'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2024-04-03 deposited with the CCDC.	2024-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H48 Mo36 N24 O124 P4'
_chemical_formula_weight         6666.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0004 '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'
N N 0.0007 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0364 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo 0.0219 1.8877 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0020 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   39.2789(3)
_cell_length_b                   39.2789(3)
_cell_length_c                   32.7662(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     50552.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    30218
_cell_measurement_theta_min      0.7620
_cell_measurement_theta_max      13.7580

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    0.876
_exptl_crystal_F_000             12560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.311
_shelx_estimated_absorpt_T_min   0.925
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_T_min  0.49269
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.574
_oxdiff_exptl_absorpt_empirical_full_max 2.142
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.4151
_diffrn_radiation_type           Synchrotron
_diffrn_measurement_device       'SPring-8 BL02B1'
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'PILATUS3 X CdTe 1M'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            275758
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         0.606
_diffrn_reflns_theta_max         13.965
_diffrn_reflns_theta_full        13.965
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             20837
_reflns_number_gt                12405
_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       'RAPID AUTO (Rigaku OD)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_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)+(0.1102P)²+78.0267P] 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         20837
_refine_ls_number_parameters     736
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.2196
_refine_ls_wR_factor_gt          0.1987
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.003
_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 0.84224(4) 0.29866(4) -0.01571(5) 0.0789(5) Uani 1 1 d . . . . .
Mo1 Mo 0.87102(2) 0.38285(2) -0.00997(2) 0.1219(3) Uani 1 1 d . . . . .
Mo2 Mo 0.81727(2) 0.35542(2) 0.06041(3) 0.1244(3) Uani 1 1 d . . . . .
Mo3 Mo 0.78969(2) 0.26602(2) 0.06041(2) 0.1120(2) Uani 1 1 d . . . . .
Mo4 Mo 0.81762(2) 0.21277(2) -0.01080(2) 0.1276(3) Uani 1 1 d . . . . .
Mo5 Mo 0.87698(2) 0.24364(2) -0.08916(2) 0.1201(3) Uani 1 1 d . . . . .
Mo6 Mo 0.90202(2) 0.32407(2) -0.08909(2) 0.1168(3) Uani 1 1 d . . . . .
Mo7A Mo 0.81260(4) 0.35265(5) -0.09357(5) 0.1234(6) Uani 0.5 1 d . U P A 1
Mo8A Mo 0.75746(3) 0.32433(5) -0.02239(4) 0.1120(5) Uani 0.5 1 d . U P A 1
Mo9A Mo 0.78703(5) 0.27033(5) -0.09410(7) 0.1268(8) Uani 0.5 1 d . . P A 1
Mo7B Mo 0.78190(5) 0.36360(5) -0.04448(8) 0.1600(8) Uani 0.5 1 d . U P A 2
Mo8B Mo 0.75574(4) 0.28214(5) -0.04400(6) 0.1327(6) Uani 0.5 1 d . . P A 2
Mo9B Mo 0.80928(6) 0.30974(9) -0.11578(7) 0.1583(11) Uani 0.5 1 d . . P A 2
O1A O 0.9421(3) 0.3112(4) -0.0527(4) 0.080(3) Uani 0.5 1 d . U P B -1
O1B O 0.9115(3) 0.3703(4) 0.0265(4) 0.072(3) Uani 0.5 1 d . U P C -2
O2A O 0.8577(3) 0.3436(3) 0.1007(4) 0.074(3) Uani 0.5 1 d . U P D -3
O2B O 0.8285(4) 0.2534(3) 0.0975(4) 0.081(3) Uani 0.5 1 d . U P E -4
O3A O 0.8583(3) 0.1988(4) 0.0277(4) 0.073(3) Uani 0.5 1 d . U P F -1
O3B O 0.9195(3) 0.2302(4) -0.0531(4) 0.083(3) Uani 0.5 1 d . U P G -2
O4 O 0.85105(9) 0.32942(10) 0.01121(11) 0.0762(10) Uani 1 1 d . . . . .
O5 O 0.83213(9) 0.26808(10) 0.01069(12) 0.0767(10) Uani 1 1 d . . . . .
O6 O 0.87298(9) 0.28875(10) -0.04297(12) 0.0757(10) Uani 1 1 d . . . . .
O7 O 0.81190(11) 0.30812(11) -0.04333(15) 0.0960(12) Uani 1 1 d . U . . .
O8 O 0.84228(10) 0.39023(10) 0.03522(14) 0.0886(12) Uani 1 1 d . . . . .
O9 O 0.80293(9) 0.31086(11) 0.07215(13) 0.0857(12) Uani 1 1 d . . . . .
O10 O 0.78992(10) 0.22285(11) 0.03444(14) 0.0894(12) Uani 1 1 d . . . . .
O11 O 0.85155(11) 0.21970(11) -0.05002(13) 0.0923(12) Uani 1 1 d . . . . .
O12 O 0.90078(10) 0.28047(10) -0.11241(12) 0.0819(11) Uani 1 1 d . . . . .
O13 O 0.89523(11) 0.35817(10) -0.04993(13) 0.0894(12) Uani 1 1 d . . . . .
O14 O 0.83035(12) 0.37948(12) -0.04735(17) 0.1163(14) Uani 1 1 d . U . . .
O15 O 0.78388(11) 0.35556(13) 0.01465(16) 0.1134(14) Uani 1 1 d . U . . .
O16 O 0.76150(11) 0.28503(12) 0.01507(14) 0.0976(13) Uani 1 1 d . . . . .
O17 O 0.78572(13) 0.23895(12) -0.04761(16) 0.1153(17) Uani 1 1 d . . . . .
O18 O 0.83262(11) 0.26365(13) -0.10883(14) 0.1056(15) Uani 1 1 d . . . . .
O19 O 0.85507(11) 0.33317(12) -0.10889(14) 0.0992(13) Uani 1 1 d . . . . .
O20A O 0.7691(3) 0.3557(3) -0.0683(4) 0.120(3) Uani 0.5 1 d . U P A 1
O21A O 0.7502(4) 0.2922(3) -0.0697(5) 0.147(6) Uani 0.5 1 d . . P A 1
O22A O 0.7926(3) 0.3142(4) -0.1234(4) 0.111(4) Uani 0.5 1 d . . P A 1
O20B O 0.7455(3) 0.3304(3) -0.0409(5) 0.121(2) Uani 0.5 1 d . U P A 2
O21B O 0.7717(4) 0.2855(4) -0.1007(5) 0.114(4) Uani 0.5 1 d . . P A 2
O22B O 0.7926(4) 0.3514(3) -0.1014(5) 0.125(2) Uani 0.5 1 d . U P A 2
O23 O 0.88116(14) 0.42396(11) -0.02130(16) 0.1130(16) Uani 1 1 d . . . . .
O24 O 0.79298(11) 0.37937(12) 0.09275(15) 0.1040(14) Uani 1 1 d . . . . .
O25 O 0.75696(11) 0.26016(13) 0.09351(14) 0.1034(14) Uani 1 1 d . . . . .
O26 O 0.80245(13) 0.17415(13) -0.02286(15) 0.1123(15) Uani 1 1 d . . . . .
O27 O 0.88114(13) 0.21400(12) -0.12670(14) 0.1076(15) Uani 1 1 d . . . . .
O28 O 0.92208(12) 0.34588(11) -0.12666(15) 0.1036(14) Uani 1 1 d . . . . .
O29A O 0.8079(3) 0.3841(3) -0.1300(3) 0.135(4) Uani 0.5 1 d . . P A 1
O30A O 0.7167(2) 0.3369(3) -0.0127(3) 0.118(3) Uani 0.5 1 d . . P A 1
O31A O 0.7650(3) 0.2463(4) -0.1294(3) 0.147(5) Uani 0.5 1 d . . P A 1
O29B O 0.7583(3) 0.4004(3) -0.0502(4) 0.141(2) Uani 0.5 1 d . U P A 2
O30B O 0.7157(3) 0.2654(4) -0.0502(4) 0.165(5) Uani 0.5 1 d . . P A 2
O31B O 0.8037(3) 0.3128(5) -0.1662(4) 0.175(6) Uani 0.5 1 d . . P A 2
N1A N 0.9079(2) 0.3803(3) 0.0290(4) 0.068(4) Uani 0.5 1 d G U P C -1
C11A C 0.9143(2) 0.3962(3) 0.0672(3) 0.103(4) Uani 0.5 1 d G . P C -1
H11A H 0.898469 0.409082 0.082665 0.124 Uiso 0.5 1 calc R U P C -1
C12A C 0.9487(2) 0.3895(3) 0.0781(3) 0.107(5) Uani 0.5 1 d G . P C -1
H12A H 0.959828 0.397143 0.102126 0.128 Uiso 0.5 1 calc R U P C -1
N11A N 0.96348(19) 0.3695(2) 0.0467(3) 0.093(3) Uani 0.5 1 d G . P C -1
C13A C 0.9383(3) 0.3637(3) 0.0164(3) 0.096(4) Uani 0.5 1 d G . P C -1
H13A H 0.941200 0.351083 -0.008080 0.115 Uiso 0.5 1 calc R U P C -1
C1 C 0.99560(8) 0.35579(12) 0.04063(15) 0.100(2) Uani 1 1 d G . . . .
H1 H 0.972362 0.362483 0.040980 0.120 Uiso 0.5 1 calc R U P C -2
C2 C 1.01785(11) 0.36804(11) 0.07017(13) 0.094(2) Uani 1 1 d G . . B .
H2 H 1.009822 0.383108 0.090702 0.113 Uiso 0.5 1 calc R U P H -4
C3 C 1.05186(10) 0.35825(12) 0.06966(13) 0.095(2) Uani 1 1 d G . . B .
H3 H 1.067063 0.366620 0.089844 0.114 Uiso 0.5 1 calc R U P I -3
C4 C 1.06361(8) 0.33620(12) 0.03961(15) 0.099(2) Uani 1 1 d G . . B .
H4 H 1.086847 0.329506 0.039265 0.118 Uiso 0.5 1 calc R U P J -1
C5 C 1.04136(12) 0.32395(11) 0.01008(12) 0.094(2) Uani 1 1 d G . . B .
H5 H 1.049388 0.308880 -0.010457 0.113 Uiso 0.5 1 calc R U P K -2
C6 C 1.00735(11) 0.33374(12) 0.01059(13) 0.097(2) Uani 1 1 d G . . B .
H6 H 0.992145 0.325368 -0.009600 0.116 Uiso 0.5 1 calc R U P L -1
N1B N 0.9454(2) 0.3116(4) -0.0634(3) 0.068(4) Uani 0.5 1 d G U P B -2
C11B C 0.9719(3) 0.2897(3) -0.0769(3) 0.088(4) Uani 0.5 1 d G . P B -2
H11B H 0.970875 0.274740 -0.099620 0.105 Uiso 0.5 1 calc R U P B -2
C12B C 1.0002(2) 0.2942(2) -0.0505(3) 0.102(5) Uani 0.5 1 d G . P B -2
H12B H 1.021457 0.282755 -0.052450 0.123 Uiso 0.5 1 calc R U P B -2
N11B N 0.9912(2) 0.3188(2) -0.0207(2) 0.086(3) Uani 0.5 1 d G . P B -2
C13B C 0.9573(2) 0.3296(3) -0.0286(3) 0.099(4) Uani 0.5 1 d G . P B -2
H13B H 0.944861 0.345927 -0.013378 0.119 Uiso 0.5 1 calc R U P B -2
N2A N 0.8224(3) 0.2473(3) 0.1000(4) 0.079(4) Uani 0.5 1 d G U P E -3
C21A C 0.8293(3) 0.2140(2) 0.1149(3) 0.098(4) Uani 0.5 1 d G . P E -3
H21A H 0.819678 0.193451 0.104875 0.118 Uiso 0.5 1 calc R U P E -3
C22A C 0.8530(2) 0.21691(17) 0.1474(3) 0.091(4) Uani 0.5 1 d G . P E -3
H22A H 0.862101 0.198623 0.162922 0.109 Uiso 0.5 1 calc R U P E -3
N21A N 0.8608(2) 0.25195(19) 0.1525(3) 0.082(3) Uani 0.5 1 d G . P E -3
C23A C 0.8419(3) 0.27070(18) 0.1233(4) 0.092(4) Uani 0.5 1 d G . P E -3
H23A H 0.842252 0.294718 0.119833 0.111 Uiso 0.5 1 calc R U P E -3
N2B N 0.8540(3) 0.3523(3) 0.0988(4) 0.067(3) Uani 0.5 1 d G U P D -4
C21B C 0.8774(3) 0.3767(2) 0.1141(3) 0.094(4) Uani 0.5 1 d G . P D -4
H21B H 0.880743 0.399100 0.103834 0.113 Uiso 0.5 1 calc R U P D -4
C22B C 0.8950(2) 0.3618(2) 0.1475(3) 0.103(5) Uani 0.5 1 d G . P D -4
H22B H 0.912104 0.372483 0.163521 0.124 Uiso 0.5 1 calc R U P D -4
N21B N 0.8824(2) 0.32823(19) 0.1528(3) 0.090(3) Uani 0.5 1 d G . P D -4
C23B C 0.8571(3) 0.3224(2) 0.1227(4) 0.106(5) Uani 0.5 1 d G . P D -4
H23B H 0.844441 0.301951 0.119200 0.128 Uiso 0.5 1 calc R U P D -4
N3A N 0.9180(2) 0.2301(3) -0.0639(3) 0.067(3) Uani 0.5 1 d G U P G -1
C31A C 0.9523(3) 0.2340(2) -0.0766(3) 0.081(3) Uani 0.5 1 d G . P G -1
H31A H 0.960021 0.247544 -0.098837 0.098 Uiso 0.5 1 calc R U P G -1
C32A C 0.97312(17) 0.2142(2) -0.0503(3) 0.092(4) Uani 0.5 1 d G . P G -1
H32A H 0.997179 0.212117 -0.051866 0.110 Uiso 0.5 1 calc R U P G -1
N31A N 0.9516(2) 0.1980(2) -0.0214(2) 0.088(3) Uani 0.5 1 d G . P G -1
C33A C 0.91756(18) 0.2079(3) -0.0298(3) 0.084(3) Uani 0.5 1 d G . P G -1
H33A H 0.897925 0.200812 -0.015094 0.101 Uiso 0.5 1 calc R U P G -1
N3B N 0.8496(2) 0.1933(3) 0.0267(4) 0.064(4) Uani 0.5 1 d G U P F -2
C31B C 0.84545(18) 0.1770(3) 0.0652(3) 0.095(4) Uani 0.5 1 d G . P F -2
H31B H 0.824964 0.175828 0.080503 0.114 Uiso 0.5 1 calc R U P F -2
C32B C 0.8773(2) 0.1629(3) 0.0766(2) 0.101(4) Uani 0.5 1 d G . P F -2
H32B H 0.881911 0.150575 0.100932 0.121 Uiso 0.5 1 calc R U P F -2
N31B N 0.90114(17) 0.1704(2) 0.0453(3) 0.091(3) Uani 0.5 1 d G . P F -2
C33B C 0.8840(2) 0.1892(3) 0.0144(2) 0.098(4) Uani 0.5 1 d G . P F -2
H33B H 0.893814 0.197507 -0.010080 0.118 Uiso 0.5 1 calc R U P F -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O5 1.533(4) . ?
P1 O4 1.535(4) . ?
P1 O7 1.542(4) . ?
P1 O6 1.551(4) . ?
Mo1 O23 1.704(4) . ?
Mo1 O8 1.884(4) . ?
Mo1 O13 1.886(4) . ?
Mo1 N1A 1.935(8) . ?
Mo1 O14 2.017(4) . ?
Mo1 O1B 2.048(11) . ?
Mo1 O4 2.345(4) . ?
Mo2 O24 1.708(5) . ?
Mo2 O8 1.875(4) . ?
Mo2 O9 1.879(4) . ?
Mo2 N2B 1.918(7) . ?
Mo2 O15 1.992(4) . ?
Mo2 O2A 2.119(11) . ?
Mo2 O4 2.324(4) . ?
Mo3 O25 1.698(4) . ?
Mo3 O9 1.876(4) . ?
Mo3 O10 1.897(4) . ?
Mo3 N2A 1.969(7) . ?
Mo3 O16 1.998(4) . ?
Mo3 O2B 2.011(10) . ?
Mo3 O5 2.332(4) . ?
Mo4 O26 1.677(5) . ?
Mo4 O11 1.871(5) . ?
Mo4 O10 1.881(4) . ?
Mo4 N3B 1.917(7) . ?
Mo4 O17 2.020(4) . ?
Mo4 O3A 2.108(11) . ?
Mo4 O5 2.354(4) . ?
Mo5 O27 1.702(5) . ?
Mo5 O11 1.878(4) . ?
Mo5 O12 1.883(4) . ?
Mo5 N3A 1.887(7) . ?
Mo5 O18 2.017(4) . ?
Mo5 O3B 2.114(12) . ?
Mo5 O6 2.335(4) . ?
Mo6 O28 1.694(5) . ?
Mo6 O13 1.874(4) . ?
Mo6 O12 1.876(4) . ?
Mo6 N1B 1.963(7) . ?
Mo6 O19 1.987(4) . ?
Mo6 O1A 2.040(11) . ?
Mo6 O6 2.347(4) . ?
Mo7A O29A 1.728(10) . ?
Mo7A O20A 1.902(13) . ?
Mo7A O19 1.903(5) . ?
Mo7A O22A 1.963(15) . ?
Mo7A O14 1.972(5) . ?
Mo7A O7 2.402(5) . ?
Mo8A O30A 1.705(9) . ?
Mo8A O16 1.979(5) . ?
Mo8A O20A 1.999(13) . ?
Mo8A O15 2.014(5) . ?
Mo8A O21A 2.018(17) . ?
Mo8A O7 2.334(5) . ?
Mo9A O31A 1.727(11) . ?
Mo9A O21A 1.865(19) . ?
Mo9A O18 1.873(5) . ?
Mo9A O17 1.960(5) . ?
Mo9A O22A 1.985(15) . ?
Mo9A O7 2.434(5) . ?
Mo7B O29B 1.728(10) . ?
Mo7B O20B 1.940(13) . ?
Mo7B O15 1.965(6) . ?
Mo7B O22B 1.972(16) . ?
Mo7B O14 2.005(5) . ?
Mo7B O7 2.478(4) . ?
Mo8B O30B 1.718(12) . ?
Mo8B O20B 1.940(12) . ?
Mo8B O16 1.952(5) . ?
Mo8B O21B 1.965(16) . ?
Mo8B O17 2.069(6) . ?
Mo8B O7 2.431(4) . ?
Mo9B O31B 1.671(13) . ?
Mo9B O22B 1.825(13) . ?
Mo9B O21B 1.827(15) . ?
Mo9B O19 2.033(5) . ?
Mo9B O18 2.042(6) . ?
Mo9B O7 2.377(5) . ?
N1A C11A 1.4200 . ?
N1A C13A 1.4200 . ?
C11A C12A 1.4200 . ?
C11A H11A 0.9500 . ?
C12A N11A 1.4200 . ?
C12A H12A 0.9500 . ?
N11A C1 1.386(8) . ?
N11A C13A 1.4200 . ?
C13A H13A 0.9500 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 H1 0.9500 . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 N11B 1.339(7) . ?
C6 H6 0.9500 . ?
N1B C11B 1.4200 . ?
N1B C13B 1.4200 . ?
C11B C12B 1.4200 . ?
C11B H11B 0.9500 . ?
C12B N11B 1.4200 . ?
C12B H12B 0.9500 . ?
N11B C13B 1.4200 . ?
C13B H13B 0.9500 . ?
N2A C23A 1.4200 . ?
N2A C21A 1.4200 . ?
C21A C22A 1.4200 . ?
C21A H21A 0.9500 . ?
C22A N21A 1.4200 . ?
C22A H22A 0.9500 . ?
N21A C23A 1.4200 . ?
C23A H23A 0.9500 . ?
N2B C21B 1.4200 . ?
N2B C23B 1.4200 . ?
C21B C22B 1.4200 . ?
C21B H21B 0.9500 . ?
C22B N21B 1.4200 . ?
C22B H22B 0.9500 . ?
N21B C23B 1.4200 . ?
C23B H23B 0.9500 . ?
N3A C31A 1.4200 . ?
N3A C33A 1.4200 . ?
C31A C32A 1.4200 . ?
C31A H31A 0.9500 . ?
C32A N31A 1.4200 . ?
C32A H32A 0.9500 . ?
N31A C33A 1.4200 . ?
C33A H33A 0.9500 . ?
N3B C31B 1.4200 . ?
N3B C33B 1.4200 . ?
C31B C32B 1.4200 . ?
C31B H31B 0.9500 . ?
C32B N31B 1.4200 . ?
C32B H32B 0.9500 . ?
N31B C33B 1.4200 . ?
C33B H33B 0.9500 . ?

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 P1 O4 110.5(2) . . ?
O5 P1 O7 108.6(2) . . ?
O4 P1 O7 108.8(2) . . ?
O5 P1 O6 109.3(2) . . ?
O4 P1 O6 110.7(2) . . ?
O7 P1 O6 108.9(3) . . ?
O23 Mo1 O8 99.5(2) . . ?
O23 Mo1 O13 102.6(2) . . ?
O8 Mo1 O13 157.90(17) . . ?
O23 Mo1 N1A 91.1(5) . . ?
O8 Mo1 N1A 86.4(4) . . ?
O13 Mo1 N1A 93.1(4) . . ?
O23 Mo1 O14 96.6(2) . . ?
O8 Mo1 O14 90.7(2) . . ?
O13 Mo1 O14 86.8(2) . . ?
N1A Mo1 O14 172.2(5) . . ?
O23 Mo1 O1B 100.0(5) . . ?
O8 Mo1 O1B 92.5(4) . . ?
O13 Mo1 O1B 83.7(4) . . ?
O14 Mo1 O1B 162.3(4) . . ?
O23 Mo1 O4 172.1(2) . . ?
O8 Mo1 O4 72.84(15) . . ?
O13 Mo1 O4 85.08(15) . . ?
N1A Mo1 O4 90.5(5) . . ?
O14 Mo1 O4 81.73(17) . . ?
O1B Mo1 O4 82.6(4) . . ?
O24 Mo2 O8 99.5(2) . . ?
O24 Mo2 O9 102.6(2) . . ?
O8 Mo2 O9 157.91(18) . . ?
O24 Mo2 N2B 92.8(5) . . ?
O8 Mo2 N2B 86.6(4) . . ?
O9 Mo2 N2B 91.9(4) . . ?
O24 Mo2 O15 95.6(2) . . ?
O8 Mo2 O15 90.7(2) . . ?
O9 Mo2 O15 87.7(2) . . ?
N2B Mo2 O15 171.5(5) . . ?
O24 Mo2 O2A 98.8(5) . . ?
O8 Mo2 O2A 92.4(4) . . ?
O9 Mo2 O2A 83.8(4) . . ?
O15 Mo2 O2A 164.5(4) . . ?
O24 Mo2 O4 172.3(2) . . ?
O8 Mo2 O4 73.49(16) . . ?
O9 Mo2 O4 84.47(16) . . ?
N2B Mo2 O4 89.9(5) . . ?
O15 Mo2 O4 81.65(18) . . ?
O2A Mo2 O4 84.7(5) . . ?
O25 Mo3 O9 101.9(2) . . ?
O25 Mo3 O10 99.7(2) . . ?
O9 Mo3 O10 158.37(18) . . ?
O25 Mo3 N2A 91.3(5) . . ?
O9 Mo3 N2A 92.0(4) . . ?
O10 Mo3 N2A 87.6(4) . . ?
O25 Mo3 O16 96.1(2) . . ?
O9 Mo3 O16 87.44(19) . . ?
O10 Mo3 O16 90.19(19) . . ?
N2A Mo3 O16 172.5(5) . . ?
O25 Mo3 O2B 98.9(5) . . ?
O9 Mo3 O2B 84.1(4) . . ?
O10 Mo3 O2B 92.7(4) . . ?
O16 Mo3 O2B 164.0(5) . . ?
O25 Mo3 O5 172.86(19) . . ?
O9 Mo3 O5 84.97(16) . . ?
O10 Mo3 O5 73.40(16) . . ?
N2A Mo3 O5 90.4(5) . . ?
O16 Mo3 O5 82.17(16) . . ?
O2B Mo3 O5 83.6(5) . . ?
O26 Mo4 O11 102.9(2) . . ?
O26 Mo4 O10 99.8(2) . . ?
O11 Mo4 O10 157.31(18) . . ?
O26 Mo4 N3B 91.3(5) . . ?
O11 Mo4 N3B 91.9(4) . . ?
O10 Mo4 N3B 87.5(4) . . ?
O26 Mo4 O17 95.7(2) . . ?
O11 Mo4 O17 87.6(2) . . ?
O10 Mo4 O17 90.3(2) . . ?
N3B Mo4 O17 172.9(5) . . ?
O26 Mo4 O3A 100.1(4) . . ?
O11 Mo4 O3A 84.8(3) . . ?
O10 Mo4 O3A 91.2(4) . . ?
O17 Mo4 O3A 163.6(4) . . ?
O26 Mo4 O5 172.5(2) . . ?
O11 Mo4 O5 84.20(16) . . ?
O10 Mo4 O5 73.14(15) . . ?
N3B Mo4 O5 91.1(4) . . ?
O17 Mo4 O5 81.89(17) . . ?
O3A Mo4 O5 82.9(4) . . ?
O27 Mo5 O11 101.6(2) . . ?
O27 Mo5 O12 100.7(2) . . ?
O11 Mo5 O12 157.67(18) . . ?
O27 Mo5 N3A 92.4(5) . . ?
O11 Mo5 N3A 90.8(4) . . ?
O12 Mo5 N3A 88.3(4) . . ?
O27 Mo5 O18 96.8(2) . . ?
O11 Mo5 O18 87.4(2) . . ?
O12 Mo5 O18 90.02(19) . . ?
N3A Mo5 O18 170.8(4) . . ?
O27 Mo5 O3B 99.0(5) . . ?
O11 Mo5 O3B 85.0(4) . . ?
O12 Mo5 O3B 91.5(4) . . ?
O18 Mo5 O3B 163.5(4) . . ?
O27 Mo5 O6 173.73(19) . . ?
O11 Mo5 O6 84.36(16) . . ?
O12 Mo5 O6 73.32(16) . . ?
N3A Mo5 O6 89.2(4) . . ?
O18 Mo5 O6 81.58(17) . . ?
O3B Mo5 O6 83.1(5) . . ?
O28 Mo6 O13 101.7(2) . . ?
O28 Mo6 O12 100.2(2) . . ?
O13 Mo6 O12 158.08(18) . . ?
O28 Mo6 N1B 92.0(5) . . ?
O13 Mo6 N1B 90.5(3) . . ?
O12 Mo6 N1B 88.2(4) . . ?
O28 Mo6 O19 95.9(2) . . ?
O13 Mo6 O19 87.9(2) . . ?
O12 Mo6 O19 90.41(18) . . ?
N1B Mo6 O19 172.1(5) . . ?
O28 Mo6 O1A 101.0(5) . . ?
O13 Mo6 O1A 83.5(4) . . ?
O12 Mo6 O1A 91.8(4) . . ?
O19 Mo6 O1A 162.2(5) . . ?
O28 Mo6 O6 173.1(2) . . ?
O13 Mo6 O6 84.97(16) . . ?
O12 Mo6 O6 73.14(16) . . ?
N1B Mo6 O6 89.9(5) . . ?
O19 Mo6 O6 82.27(16) . . ?
O1A Mo6 O6 81.5(5) . . ?
O29A Mo7A O20A 99.1(5) . . ?
O29A Mo7A O19 101.5(4) . . ?
O20A Mo7A O19 158.1(4) . . ?
O29A Mo7A O22A 99.3(6) . . ?
O20A Mo7A O22A 84.6(6) . . ?
O19 Mo7A O22A 84.9(5) . . ?
O29A Mo7A O14 100.8(5) . . ?
O20A Mo7A O14 87.1(4) . . ?
O19 Mo7A O14 96.2(2) . . ?
O22A Mo7A O14 159.2(4) . . ?
O29A Mo7A O7 173.1(4) . . ?
O20A Mo7A O7 74.8(4) . . ?
O19 Mo7A O7 84.14(18) . . ?
O22A Mo7A O7 77.1(4) . . ?
O14 Mo7A O7 82.35(19) . . ?
O30A Mo8A O16 100.7(4) . . ?
O30A Mo8A O20A 100.2(5) . . ?
O16 Mo8A O20A 158.5(4) . . ?
O30A Mo8A O15 101.2(4) . . ?
O16 Mo8A O15 93.4(2) . . ?
O20A Mo8A O15 87.7(4) . . ?
O30A Mo8A O21A 101.0(6) . . ?
O16 Mo8A O21A 90.0(4) . . ?
O20A Mo8A O21A 80.8(6) . . ?
O15 Mo8A O21A 156.4(5) . . ?
O30A Mo8A O7 173.6(3) . . ?
O16 Mo8A O7 84.03(18) . . ?
O20A Mo8A O7 74.8(4) . . ?
O15 Mo8A O7 82.59(18) . . ?
O21A Mo8A O7 74.6(5) . . ?
O31A Mo9A O21A 98.8(6) . . ?
O31A Mo9A O18 103.2(5) . . ?
O21A Mo9A O18 156.6(4) . . ?
O31A Mo9A O17 99.4(5) . . ?
O21A Mo9A O17 86.3(4) . . ?
O18 Mo9A O17 97.9(2) . . ?
O31A Mo9A O22A 101.9(6) . . ?
O21A Mo9A O22A 83.8(6) . . ?
O18 Mo9A O22A 83.8(5) . . ?
O17 Mo9A O22A 157.6(4) . . ?
O31A Mo9A O7 173.3(4) . . ?
O21A Mo9A O7 74.7(4) . . ?
O18 Mo9A O7 82.99(19) . . ?
O17 Mo9A O7 82.11(19) . . ?
O22A Mo9A O7 75.9(4) . . ?
O29B Mo7B O20B 100.0(5) . . ?
O29B Mo7B O15 105.2(5) . . ?
O20B Mo7B O15 82.0(5) . . ?
O29B Mo7B O22B 102.4(6) . . ?
O20B Mo7B O22B 92.9(6) . . ?
O15 Mo7B O22B 152.4(4) . . ?
O29B Mo7B O14 104.1(4) . . ?
O20B Mo7B O14 155.8(4) . . ?
O15 Mo7B O14 93.4(2) . . ?
O22B Mo7B O14 80.1(4) . . ?
O29B Mo7B O7 173.2(4) . . ?
O20B Mo7B O7 76.0(4) . . ?
O15 Mo7B O7 79.89(19) . . ?
O22B Mo7B O7 72.5(4) . . ?
O14 Mo7B O7 79.80(18) . . ?
O30B Mo8B O20B 100.9(7) . . ?
O30B Mo8B O16 104.2(5) . . ?
O20B Mo8B O16 85.1(5) . . ?
O30B Mo8B O21B 101.8(6) . . ?
O20B Mo8B O21B 92.9(7) . . ?
O16 Mo8B O21B 153.8(4) . . ?
O30B Mo8B O17 101.6(6) . . ?
O20B Mo8B O17 157.3(4) . . ?
O16 Mo8B O17 92.2(2) . . ?
O21B Mo8B O17 79.6(5) . . ?
O30B Mo8B O7 173.3(5) . . ?
O20B Mo8B O7 77.2(4) . . ?
O16 Mo8B O7 82.04(18) . . ?
O21B Mo8B O7 72.0(4) . . ?
O17 Mo8B O7 80.10(17) . . ?
O31B Mo9B O22B 98.2(7) . . ?
O31B Mo9B O21B 101.4(7) . . ?
O22B Mo9B O21B 96.2(7) . . ?
O31B Mo9B O19 101.2(5) . . ?
O22B Mo9B O19 83.3(5) . . ?
O21B Mo9B O19 157.2(5) . . ?
O31B Mo9B O18 103.5(6) . . ?
O22B Mo9B O18 158.1(5) . . ?
O21B Mo9B O18 82.5(6) . . ?
O19 Mo9B O18 89.5(2) . . ?
O31B Mo9B O7 174.3(5) . . ?
O22B Mo9B O7 77.4(5) . . ?
O21B Mo9B O7 75.6(5) . . ?
O19 Mo9B O7 82.13(19) . . ?
O18 Mo9B O7 81.11(18) . . ?
P1 O4 Mo2 128.0(2) . . ?
P1 O4 Mo1 127.6(2) . . ?
Mo2 O4 Mo1 90.16(14) . . ?
P1 O5 Mo3 127.4(2) . . ?
P1 O5 Mo4 128.1(2) . . ?
Mo3 O5 Mo4 90.22(13) . . ?
P1 O6 Mo5 128.0(2) . . ?
P1 O6 Mo6 126.9(2) . . ?
Mo5 O6 Mo6 89.91(14) . . ?
P1 O7 Mo8A 127.0(3) . . ?
P1 O7 Mo9B 128.8(3) . . ?
P1 O7 Mo7A 124.7(3) . . ?
Mo8A O7 Mo7A 90.76(15) . . ?
P1 O7 Mo8B 127.3(3) . . ?
Mo9B O7 Mo8B 87.87(16) . . ?
P1 O7 Mo9A 124.4(2) . . ?
Mo8A O7 Mo9A 89.97(15) . . ?
Mo7A O7 Mo9A 88.86(17) . . ?
P1 O7 Mo7B 126.1(2) . . ?
Mo9B O7 Mo7B 86.59(16) . . ?
Mo8B O7 Mo7B 86.41(15) . . ?
Mo2 O8 Mo1 123.2(2) . . ?
Mo3 O9 Mo2 156.3(3) . . ?
Mo4 O10 Mo3 123.0(2) . . ?
Mo4 O11 Mo5 157.0(3) . . ?
Mo6 O12 Mo5 123.3(2) . . ?
Mo6 O13 Mo1 156.1(3) . . ?
Mo7A O14 Mo1 141.4(3) . . ?
Mo7B O14 Mo1 138.0(3) . . ?
Mo7B O15 Mo2 140.3(3) . . ?
Mo2 O15 Mo8A 142.3(3) . . ?
Mo8B O16 Mo3 141.3(3) . . ?
Mo8A O16 Mo3 142.9(3) . . ?
Mo9A O17 Mo4 140.2(3) . . ?
Mo4 O17 Mo8B 137.4(3) . . ?
Mo9A O18 Mo5 142.9(3) . . ?
Mo5 O18 Mo9B 140.2(3) . . ?
Mo7A O19 Mo6 143.1(3) . . ?
Mo6 O19 Mo9B 140.9(3) . . ?
Mo7A O20A Mo8A 119.6(5) . . ?
Mo9A O21A Mo8A 120.5(6) . . ?
Mo7A O22A Mo9A 118.1(6) . . ?
Mo8B O20B Mo7B 120.0(7) . . ?
Mo9B O21B Mo8B 123.2(7) . . ?
Mo9B O22B Mo7B 122.5(7) . . ?
C11A N1A C13A 108.0 . . ?
C11A N1A Mo1 133.8(6) . . ?
C13A N1A Mo1 117.4(6) . . ?
N1A C11A C12A 108.0 . . ?
N1A C11A H11A 126.0 . . ?
C12A C11A H11A 126.0 . . ?
N11A C12A C11A 108.0 . . ?
N11A C12A H12A 126.0 . . ?
C11A C12A H12A 126.0 . . ?
C1 N11A C12A 133.7(7) . . ?
C1 N11A C13A 118.3(7) . . ?
C12A N11A C13A 108.0 . . ?
N11A C13A N1A 108.0 . . ?
N11A C13A H13A 126.0 . . ?
N1A C13A H13A 126.0 . . ?
N11A C1 C2 109.8(5) . . ?
N11A C1 C6 130.2(5) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
N11B C6 C5 108.9(5) . . ?
N11B C6 C1 131.1(5) . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C11B N1B C13B 108.0 . . ?
C11B N1B Mo6 130.8(5) . . ?
C13B N1B Mo6 120.4(6) . . ?
N1B C11B C12B 108.0 . . ?
N1B C11B H11B 126.0 . . ?
C12B C11B H11B 126.0 . . ?
N11B C12B C11B 108.0 . . ?
N11B C12B H12B 126.0 . . ?
C11B C12B H12B 126.0 . . ?
C6 N11B C13B 117.0(6) . . ?
C6 N11B C12B 134.9(6) . . ?
C13B N11B C12B 108.0 . . ?
N11B C13B N1B 108.0 . . ?
N11B C13B H13B 126.0 . . ?
N1B C13B H13B 126.0 . . ?
C23A N2A C21A 108.0 . . ?
C23A N2A Mo3 117.6(6) . . ?
C21A N2A Mo3 134.0(6) . . ?
C22A C21A N2A 108.0 . . ?
C22A C21A H21A 126.0 . . ?
N2A C21A H21A 126.0 . . ?
C21A C22A N21A 108.0 . . ?
C21A C22A H22A 126.0 . . ?
N21A C22A H22A 126.0 . . ?
C23A N21A C22A 108.0 . . ?
N21A C23A N2A 108.0 . . ?
N21A C23A H23A 126.0 . . ?
N2A C23A H23A 126.0 . . ?
C21B N2B C23B 108.0 . . ?
C21B N2B Mo2 132.6(7) . . ?
C23B N2B Mo2 118.6(7) . . ?
N2B C21B C22B 108.0 . . ?
N2B C21B H21B 126.0 . . ?
C22B C21B H21B 126.0 . . ?
N21B C22B C21B 108.0 . . ?
N21B C22B H22B 126.0 . . ?
C21B C22B H22B 126.0 . . ?
C22B N21B C23B 108.0 . . ?
N21B C23B N2B 108.0 . . ?
N21B C23B H23B 126.0 . . ?
N2B C23B H23B 126.0 . . ?
C31A N3A C33A 108.0 . . ?
C31A N3A Mo5 130.7(6) . . ?
C33A N3A Mo5 120.6(6) . . ?
N3A C31A C32A 108.0 . . ?
N3A C31A H31A 126.0 . . ?
C32A C31A H31A 126.0 . . ?
C31A C32A N31A 108.0 . . ?
C31A C32A H32A 126.0 . . ?
N31A C32A H32A 126.0 . . ?
C33A N31A C32A 108.0 . . ?
N3A C33A N31A 108.0 . . ?
N3A C33A H33A 126.0 . . ?
N31A C33A H33A 126.0 . . ?
C31B N3B C33B 108.0 . . ?
C31B N3B Mo4 132.4(6) . . ?
C33B N3B Mo4 119.1(7) . . ?
C32B C31B N3B 108.0 . . ?
C32B C31B H31B 126.0 . . ?
N3B C31B H31B 126.0 . . ?
N31B C32B C31B 108.0 . . ?
N31B C32B H32B 126.0 . . ?
C31B C32B H32B 126.0 . . ?
C32B N31B C33B 108.0 . . ?
N31B C33B N3B 108.0 . . ?
N31B C33B H33B 126.0 . . ?
N3B C33B H33B 126.0 . . ?

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
O5 P1 O4 Mo2 -56.1(3) . . . . ?
O7 P1 O4 Mo2 63.0(3) . . . . ?
O6 P1 O4 Mo2 -177.3(2) . . . . ?
O5 P1 O4 Mo1 176.6(2) . . . . ?
O7 P1 O4 Mo1 -64.2(3) . . . . ?
O6 P1 O4 Mo1 55.4(3) . . . . ?
O4 P1 O5 Mo3 55.1(3) . . . . ?
O7 P1 O5 Mo3 -64.2(3) . . . . ?
O6 P1 O5 Mo3 177.1(2) . . . . ?
O4 P1 O5 Mo4 -177.7(2) . . . . ?
O7 P1 O5 Mo4 63.1(3) . . . . ?
O6 P1 O5 Mo4 -55.6(3) . . . . ?
O5 P1 O6 Mo5 56.1(3) . . . . ?
O4 P1 O6 Mo5 178.1(2) . . . . ?
O7 P1 O6 Mo5 -62.4(3) . . . . ?
O5 P1 O6 Mo6 -178.1(2) . . . . ?
O4 P1 O6 Mo6 -56.2(3) . . . . ?
O7 P1 O6 Mo6 63.3(3) . . . . ?
O5 P1 O7 Mo8A 59.7(3) . . . . ?
O4 P1 O7 Mo8A -60.7(4) . . . . ?
O6 P1 O7 Mo8A 178.6(3) . . . . ?
O5 P1 O7 Mo9B -120.4(3) . . . . ?
O4 P1 O7 Mo9B 119.3(3) . . . . ?
O6 P1 O7 Mo9B -1.4(4) . . . . ?
O5 P1 O7 Mo7A -177.6(3) . . . . ?
O4 P1 O7 Mo7A 62.1(4) . . . . ?
O6 P1 O7 Mo7A -58.6(3) . . . . ?
O5 P1 O7 Mo8B 3.1(4) . . . . ?
O4 P1 O7 Mo8B -117.3(3) . . . . ?
O6 P1 O7 Mo8B 122.0(3) . . . . ?
O5 P1 O7 Mo9A -61.2(4) . . . . ?
O4 P1 O7 Mo9A 178.4(3) . . . . ?
O6 P1 O7 Mo9A 57.7(4) . . . . ?
O5 P1 O7 Mo7B 120.3(3) . . . . ?
O4 P1 O7 Mo7B -0.1(4) . . . . ?
O6 P1 O7 Mo7B -120.8(3) . . . . ?
O24 Mo2 O8 Mo1 -171.8(3) . . . . ?
O9 Mo2 O8 Mo1 9.5(7) . . . . ?
N2B Mo2 O8 Mo1 96.0(5) . . . . ?
O15 Mo2 O8 Mo1 -75.9(3) . . . . ?
O2A Mo2 O8 Mo1 88.9(5) . . . . ?
O4 Mo2 O8 Mo1 5.1(2) . . . . ?
O23 Mo1 O8 Mo2 172.8(3) . . . . ?
O13 Mo1 O8 Mo2 -7.3(7) . . . . ?
N1A Mo1 O8 Mo2 -96.7(5) . . . . ?
O14 Mo1 O8 Mo2 76.0(3) . . . . ?
O1B Mo1 O8 Mo2 -86.6(5) . . . . ?
O4 Mo1 O8 Mo2 -5.1(2) . . . . ?
O25 Mo3 O9 Mo2 -138.7(6) . . . . ?
O10 Mo3 O9 Mo2 41.0(9) . . . . ?
N2A Mo3 O9 Mo2 129.5(7) . . . . ?
O16 Mo3 O9 Mo2 -43.0(6) . . . . ?
O2B Mo3 O9 Mo2 123.4(7) . . . . ?
O5 Mo3 O9 Mo2 39.3(5) . . . . ?
O24 Mo2 O9 Mo3 137.5(6) . . . . ?
O8 Mo2 O9 Mo3 -43.8(9) . . . . ?
N2B Mo2 O9 Mo3 -129.2(7) . . . . ?
O15 Mo2 O9 Mo3 42.3(6) . . . . ?
O2A Mo2 O9 Mo3 -124.8(7) . . . . ?
O4 Mo2 O9 Mo3 -39.6(5) . . . . ?
O26 Mo4 O10 Mo3 -172.6(3) . . . . ?
O11 Mo4 O10 Mo3 7.6(7) . . . . ?
N3B Mo4 O10 Mo3 96.6(5) . . . . ?
O17 Mo4 O10 Mo3 -76.7(3) . . . . ?
O3A Mo4 O10 Mo3 87.0(5) . . . . ?
O5 Mo4 O10 Mo3 4.7(2) . . . . ?
O25 Mo3 O10 Mo4 173.2(3) . . . . ?
O9 Mo3 O10 Mo4 -6.5(7) . . . . ?
N2A Mo3 O10 Mo4 -95.9(5) . . . . ?
O16 Mo3 O10 Mo4 77.0(3) . . . . ?
O2B Mo3 O10 Mo4 -87.3(5) . . . . ?
O5 Mo3 O10 Mo4 -4.8(2) . . . . ?
O26 Mo4 O11 Mo5 136.5(6) . . . . ?
O10 Mo4 O11 Mo5 -43.7(9) . . . . ?
N3B Mo4 O11 Mo5 -131.8(7) . . . . ?
O17 Mo4 O11 Mo5 41.2(6) . . . . ?
O3A Mo4 O11 Mo5 -124.3(7) . . . . ?
O5 Mo4 O11 Mo5 -40.9(6) . . . . ?
O27 Mo5 O11 Mo4 -136.9(6) . . . . ?
O12 Mo5 O11 Mo4 43.1(9) . . . . ?
N3A Mo5 O11 Mo4 130.4(7) . . . . ?
O18 Mo5 O11 Mo4 -40.5(6) . . . . ?
O3B Mo5 O11 Mo4 124.8(8) . . . . ?
O6 Mo5 O11 Mo4 41.3(6) . . . . ?
O28 Mo6 O12 Mo5 -172.7(3) . . . . ?
O13 Mo6 O12 Mo5 8.8(6) . . . . ?
N1B Mo6 O12 Mo5 95.7(5) . . . . ?
O19 Mo6 O12 Mo5 -76.5(3) . . . . ?
O1A Mo6 O12 Mo5 85.8(5) . . . . ?
O6 Mo6 O12 Mo5 5.3(2) . . . . ?
O27 Mo5 O12 Mo6 172.8(3) . . . . ?
O11 Mo5 O12 Mo6 -7.1(6) . . . . ?
N3A Mo5 O12 Mo6 -95.0(5) . . . . ?
O18 Mo5 O12 Mo6 75.9(3) . . . . ?
O3B Mo5 O12 Mo6 -87.7(5) . . . . ?
O6 Mo5 O12 Mo6 -5.3(2) . . . . ?
O28 Mo6 O13 Mo1 137.8(6) . . . . ?
O12 Mo6 O13 Mo1 -43.6(9) . . . . ?
N1B Mo6 O13 Mo1 -130.0(7) . . . . ?
O19 Mo6 O13 Mo1 42.2(6) . . . . ?
O1A Mo6 O13 Mo1 -122.2(8) . . . . ?
O6 Mo6 O13 Mo1 -40.2(6) . . . . ?
O23 Mo1 O13 Mo6 -138.4(6) . . . . ?
O8 Mo1 O13 Mo6 41.7(9) . . . . ?
N1A Mo1 O13 Mo6 129.8(7) . . . . ?
O14 Mo1 O13 Mo6 -42.4(6) . . . . ?
O1B Mo1 O13 Mo6 122.7(7) . . . . ?
O4 Mo1 O13 Mo6 39.6(6) . . . . ?
O31A Mo9A O18 Mo5 -115.3(6) . . . . ?
O21A Mo9A O18 Mo5 85.4(12) . . . . ?
O17 Mo9A O18 Mo5 -13.6(5) . . . . ?
O22A Mo9A O18 Mo5 143.9(6) . . . . ?
O7 Mo9A O18 Mo5 67.4(5) . . . . ?
O31A Mo9A O21A Mo8A 177.8(8) . . . . ?
O18 Mo9A O21A Mo8A -22.6(17) . . . . ?
O17 Mo9A O21A Mo8A 78.8(7) . . . . ?
O22A Mo9A O21A Mo8A -81.1(8) . . . . ?
O7 Mo9A O21A Mo8A -4.0(6) . . . . ?
O31B Mo9B O21B Mo8B -164.2(10) . . . . ?
O22B Mo9B O21B Mo8B -64.5(11) . . . . ?
O19 Mo9B O21B Mo8B 23(2) . . . . ?
O18 Mo9B O21B Mo8B 93.5(10) . . . . ?
O7 Mo9B O21B Mo8B 10.8(8) . . . . ?
O31B Mo9B O22B Mo7B 167.1(9) . . . . ?
O21B Mo9B O22B Mo7B 64.6(9) . . . . ?
O19 Mo9B O22B Mo7B -92.5(8) . . . . ?
O18 Mo9B O22B Mo7B -21(2) . . . . ?
O7 Mo9B O22B Mo7B -9.1(7) . . . . ?
C13A N1A C11A C12A 0.0 . . . . ?
Mo1 N1A C11A C12A -168.7(14) . . . . ?
N1A C11A C12A N11A 0.0 . . . . ?
C11A C12A N11A C1 179.4(12) . . . . ?
C11A C12A N11A C13A 0.0 . . . . ?
C1 N11A C13A N1A -179.5(10) . . . . ?
C12A N11A C13A N1A 0.0 . . . . ?
C11A N1A C13A N11A 0.0 . . . . ?
Mo1 N1A C13A N11A 170.8(11) . . . . ?
C12A N11A C1 C2 -7.9(10) . . . . ?
C13A N11A C1 C2 171.5(7) . . . . ?
C12A N11A C1 C6 173.6(6) . . . . ?
C13A N11A C1 C6 -7.1(11) . . . . ?
N11A C1 C2 C3 -178.7(6) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 N11B 179.8(6) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C2 C1 C6 N11B -179.8(8) . . . . ?
N11A C1 C6 C5 178.4(7) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C13B N1B C11B C12B 0.0 . . . . ?
Mo6 N1B C11B C12B 169.7(13) . . . . ?
N1B C11B C12B N11B 0.0 . . . . ?
C5 C6 N11B C13B -171.3(7) . . . . ?
C1 C6 N11B C13B 8.5(11) . . . . ?
C5 C6 N11B C12B 6.3(10) . . . . ?
C1 C6 N11B C12B -173.9(6) . . . . ?
C11B C12B N11B C6 -177.8(12) . . . . ?
C11B C12B N11B C13B 0.0 . . . . ?
C6 N11B C13B N1B 178.2(10) . . . . ?
C12B N11B C13B N1B 0.0 . . . . ?
C11B N1B C13B N11B 0.0 . . . . ?
Mo6 N1B C13B N11B -171.0(12) . . . . ?
C23A N2A C21A C22A 0.0 . . . . ?
Mo3 N2A C21A C22A -172.3(14) . . . . ?
N2A C21A C22A N21A 0.0 . . . . ?
C21A C22A N21A C23A 0.0 . . . . ?
C22A N21A C23A N2A 0.0 . . . . ?
C21A N2A C23A N21A 0.0 . . . . ?
Mo3 N2A C23A N21A 173.8(11) . . . . ?
C23B N2B C21B C22B 0.0 . . . . ?
Mo2 N2B C21B C22B 169.1(14) . . . . ?
N2B C21B C22B N21B 0.0 . . . . ?
C21B C22B N21B C23B 0.0 . . . . ?
C22B N21B C23B N2B 0.0 . . . . ?
C21B N2B C23B N21B 0.0 . . . . ?
Mo2 N2B C23B N21B -170.9(12) . . . . ?
O27 Mo5 N3A C31A 70.2(9) . . . . ?
O11 Mo5 N3A C31A 171.9(9) . . . . ?
O12 Mo5 N3A C31A -30.4(9) . . . . ?
O6 Mo5 N3A C31A -103.8(9) . . . . ?
O27 Mo5 N3A C33A -98.6(7) . . . . ?
O11 Mo5 N3A C33A 3.1(7) . . . . ?
O12 Mo5 N3A C33A 160.8(7) . . . . ?
O6 Mo5 N3A C33A 87.5(7) . . . . ?
C33A N3A C31A C32A 0.0 . . . . ?
Mo5 N3A C31A C32A -169.8(12) . . . . ?
N3A C31A C32A N31A 0.0 . . . . ?
C31A C32A N31A C33A 0.0 . . . . ?
C31A N3A C33A N31A 0.0 . . . . ?
Mo5 N3A C33A N31A 171.1(11) . . . . ?
C32A N31A C33A N3A 0.0 . . . . ?
C33B N3B C31B C32B 0.0 . . . . ?
Mo4 N3B C31B C32B 171.2(12) . . . . ?
N3B C31B C32B N31B 0.0 . . . . ?
C31B C32B N31B C33B 0.0 . . . . ?
C32B N31B C33B N3B 0.0 . . . . ?
C31B N3B C33B N31B 0.0 . . . . ?
Mo4 N3B C33B N31B -172.6(10) . . . . ?

_refine_diff_density_max         0.438
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.070



####################################################################### 
# 
# 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_Compond_III
_database_code_depnum_ccdc_archive 'CCDC 2345496'
loop_
_audit_author_name
_audit_author_address
'Kosuke Suzuki'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2024-04-03 deposited with the CCDC.	2024-05-16 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_Compond_III         
;
PROBLEM: Check Calcd Resid. Dens.  1.21Ang From Mo17            5.08 eA-3  
RESPONSE: These alerts were caused by the unassigned electron density, which
are not completely cleared by repeated diffraction experiments using different
crystals. Considering that the polyoxomolybdate species are chiral, the relating
residual electron densities derived from a small portion enantiomer of PMo9 part,
which is not appropriately assignable due to the low occupancies. 
;
_vrf_PLAT973_Compond_III         
;
PROBLEM: Check Calcd Positive Resid. Density on      Mo11       2.15 eA-3  
RESPONSE: This alert is derived from a residual electron density peak around
a heavy element (i.e., Mo), which always appeared in repeated experiments 
using different crystals. This alert is unavoidable due to difference between
an anisotropic atomic orbital in a real heavy element and an ellipsoidal 
electron density model in SHELXL.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C120 H215 Cl4 Mo18 N32 O62 P2'
_chemical_formula_weight         5028.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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'
N N 0.0005 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0557 0.0533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0351 0.0311 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo 0.0252 1.8808 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 '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                   18.2063(2)
_cell_length_b                   23.9584(2)
_cell_length_c                   27.3167(3)
_cell_angle_alpha                85.3618(8)
_cell_angle_beta                 74.6634(9)
_cell_angle_gamma                87.3652(8)
_cell_volume                     11449.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    51114
_cell_measurement_theta_min      0.6650
_cell_measurement_theta_max      16.0440

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_F_000             5018
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.459
_shelx_estimated_absorpt_T_min   0.868
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_T_min  0.27486
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.4142
_diffrn_radiation_type           Synchrotron
_diffrn_measurement_device       'SPring-8 BL01B1'
_diffrn_measurement_device_type  Synchrotron
_diffrn_source                   'SPring-8 BL01B1'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'PILATUS3 X CdTe 1M'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            264611
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         0.676
_diffrn_reflns_theta_max         16.030
_diffrn_reflns_theta_full        14.390
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             56690
_reflns_number_gt                42498
_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       'RAPID AUTO (Rigaku OD)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_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)+(0.1110P)²+29.5297P] 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         56690
_refine_ls_number_parameters     2188
_refine_ls_number_restraints     525
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0644
_refine_ls_wR_factor_ref         0.1999
_refine_ls_wR_factor_gt          0.1876
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.002
_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 0.49835(8) 0.75540(6) 0.29119(5) 0.0270(3) Uani 1 1 d . . . . .
P2 P 0.03945(8) 0.75963(6) 0.75476(5) 0.0252(3) Uani 1 1 d . . . . .
Mo1 Mo 0.48422(3) 0.90287(2) 0.27074(2) 0.02921(10) Uani 1 1 d . . . . .
Mo2 Mo 0.34129(3) 0.82245(2) 0.25931(2) 0.03090(10) Uani 1 1 d . . . . .
Mo3 Mo 0.37772(3) 0.66844(2) 0.25191(2) 0.03086(10) Uani 1 1 d . . . . .
Mo4 Mo 0.49120(3) 0.61074(2) 0.32203(2) 0.03090(10) Uani 1 1 d . . . . .
Mo5 Mo 0.64968(3) 0.69569(2) 0.33670(2) 0.03308(11) Uani 1 1 d . . . . .
Mo6 Mo 0.61312(3) 0.83408(2) 0.34392(2) 0.03436(11) Uani 1 1 d . . . . .
Mo7 Mo 0.53982(3) 0.81509(2) 0.16283(2) 0.03231(10) Uani 1 1 d . . . . .
Mo8 Mo 0.57751(3) 0.67449(2) 0.18477(2) 0.03178(10) Uani 1 1 d . . . . .
Mo9 Mo 0.68787(3) 0.77199(2) 0.21316(2) 0.03166(10) Uani 1 1 d . . . . .
Mo11 Mo 0.01855(3) 0.90645(2) 0.74700(2) 0.03112(10) Uani 1 1 d . . . . .
Mo12 Mo -0.08357(3) 0.83007(2) 0.68880(2) 0.03044(10) Uani 1 1 d . . . . .
Mo13 Mo -0.09152(3) 0.67663(2) 0.72244(2) 0.02981(10) Uani 1 1 d . . . . .
Mo14 Mo 0.06522(3) 0.61361(2) 0.74750(2) 0.02953(10) Uani 1 1 d . . . . .
Mo15 Mo 0.17864(3) 0.69617(2) 0.80933(2) 0.03072(10) Uani 1 1 d . . . . .
Mo16 Mo 0.18677(3) 0.83536(2) 0.77882(2) 0.03564(11) Uani 1 1 d . . . . .
Mo17 Mo -0.12677(3) 0.82052(2) 0.83647(2) 0.03307(11) Uani 1 1 d . . . . .
Mo18 Mo -0.08993(3) 0.67965(2) 0.85434(2) 0.03053(10) Uani 1 1 d . . . . .
Mo19 Mo 0.02005(3) 0.77461(2) 0.88712(2) 0.03302(11) Uani 1 1 d . . . . .
O1 O 0.2780(2) 0.81961(18) 0.31885(17) 0.0366(9) Uani 1 1 d . . . . .
O2 O 0.4273(2) 0.61091(18) 0.38136(17) 0.0353(9) Uani 1 1 d . . . . .
O3 O 0.5518(3) 0.8324(2) 0.40353(18) 0.0437(11) Uani 1 1 d . . . . .
O4 O 0.4439(2) 0.80646(16) 0.29412(15) 0.0297(8) Uani 1 1 d . . . . .
O5 O 0.4526(2) 0.70144(16) 0.30358(15) 0.0287(8) Uani 1 1 d . . . . .
O6 O 0.5474(2) 0.75866(17) 0.32899(15) 0.0315(8) Uani 1 1 d . . . . .
O7 O 0.5517(2) 0.75469(16) 0.23593(15) 0.0307(8) Uani 1 1 d . . . . .
O8 O 0.3864(2) 0.89389(17) 0.26198(16) 0.0338(9) Uani 1 1 d . . . . .
O9 O 0.3462(2) 0.74320(17) 0.25183(16) 0.0329(9) Uani 1 1 d . . . . .
O10 O 0.4158(2) 0.60576(17) 0.28368(16) 0.0335(9) Uani 1 1 d . . . . .
O11 O 0.5750(2) 0.64355(17) 0.33908(16) 0.0340(9) Uani 1 1 d . . . . .
O12 O 0.6750(2) 0.76622(18) 0.35192(17) 0.0357(9) Uani 1 1 d . . . . .
O13 O 0.5529(2) 0.88102(18) 0.30844(17) 0.0353(9) Uani 1 1 d . . . . .
O14 O 0.5369(2) 0.87759(16) 0.21113(15) 0.0307(8) Uani 1 1 d . . . . .
O15 O 0.4395(2) 0.81488(17) 0.19080(15) 0.0337(9) Uani 1 1 d . . . . .
O16 O 0.4593(2) 0.67565(18) 0.19870(16) 0.0348(9) Uani 1 1 d . . . . .
O17 O 0.5624(2) 0.63351(17) 0.24293(16) 0.0331(9) Uani 1 1 d . . . . .
O18 O 0.6848(2) 0.70780(18) 0.26906(16) 0.0354(9) Uani 1 1 d . . . . .
O19 O 0.6703(2) 0.81736(17) 0.26318(16) 0.0347(9) Uani 1 1 d . . . . .
O20 O 0.5573(2) 0.74328(18) 0.14054(15) 0.0340(9) Uani 1 1 d . . . . .
O21 O 0.6696(3) 0.70250(18) 0.17844(16) 0.0387(10) Uani 1 1 d . . . . .
O22 O 0.6468(2) 0.81609(17) 0.16930(19) 0.0405(11) Uani 1 1 d . . . . .
O23 O 0.4937(3) 0.97287(18) 0.26067(18) 0.0407(10) Uani 1 1 d . . . . .
O24 O 0.2852(3) 0.84410(19) 0.22024(18) 0.0400(10) Uani 1 1 d . . . . .
O25 O 0.3110(2) 0.63862(19) 0.22895(17) 0.0365(9) Uani 1 1 d . . . . .
O26 O 0.5226(3) 0.54261(18) 0.31867(18) 0.0411(10) Uani 1 1 d . . . . .
O27 O 0.7198(3) 0.6548(2) 0.35254(18) 0.0419(10) Uani 1 1 d . . . . .
O28 O 0.6797(3) 0.8809(2) 0.3465(2) 0.0448(11) Uani 1 1 d . . . . .
O29 O 0.5498(3) 0.85419(19) 0.10717(17) 0.0411(10) Uani 1 1 d . . . . .
O30 O 0.5973(3) 0.62613(19) 0.14042(17) 0.0413(10) Uani 1 1 d . . . . .
O31 O 0.7839(2) 0.77537(19) 0.18683(17) 0.0406(10) Uani 1 1 d . . . . .
O101 O -0.0255(2) 0.82696(18) 0.62760(16) 0.0357(9) Uani 1 1 d . . . . .
O102 O 0.1223(2) 0.61330(18) 0.68590(16) 0.0353(9) Uani 1 1 d . . . . .
O103 O 0.2457(3) 0.8343(2) 0.71791(19) 0.0456(11) Uani 1 1 d . . . . .
O104 O 0.0216(2) 0.81073(16) 0.72289(16) 0.0309(8) Uani 1 1 d . . . . .
O105 O 0.0278(2) 0.70582(16) 0.73043(15) 0.0301(8) Uani 1 1 d . . . . .
O106 O 0.1217(2) 0.76085(16) 0.75954(15) 0.0307(8) Uani 1 1 d . . . . .
O107 O -0.0165(2) 0.75910(16) 0.80911(14) 0.0284(8) Uani 1 1 d . . . . .
O108 O -0.0477(3) 0.90030(17) 0.70519(16) 0.0357(9) Uani 1 1 d . . . . .
O109 O -0.1007(2) 0.75118(17) 0.70169(16) 0.0346(9) Uani 1 1 d . . . . .
O110 O -0.0319(2) 0.61122(17) 0.73058(16) 0.0334(9) Uani 1 1 d . . . . .
O111 O 0.1370(2) 0.64513(17) 0.77703(16) 0.0326(9) Uani 1 1 d . . . . .
O112 O 0.2237(2) 0.76593(19) 0.80800(17) 0.0380(10) Uani 1 1 d . . . . .
O113 O 0.1077(3) 0.88346(18) 0.76286(17) 0.0382(10) Uani 1 1 d . . . . .
O114 O -0.0464(2) 0.88163(17) 0.80571(16) 0.0356(9) Uani 1 1 d . . . . .
O115 O -0.1364(2) 0.82287(17) 0.77327(16) 0.0335(9) Uani 1 1 d . . . . .
O116 O -0.1284(2) 0.68350(18) 0.78946(16) 0.0341(9) Uani 1 1 d . . . . .
O117 O -0.0140(2) 0.63740(16) 0.82028(15) 0.0314(9) Uani 1 1 d . . . . .
O118 O 0.0977(2) 0.70977(17) 0.86098(15) 0.0324(9) Uani 1 1 d . . . . .
O119 O 0.0918(2) 0.81899(18) 0.84819(16) 0.0356(9) Uani 1 1 d . . . . .
O120 O -0.1593(2) 0.75046(18) 0.86174(16) 0.0346(9) Uani 1 1 d . . . . .
O121 O -0.0468(3) 0.70601(17) 0.89998(18) 0.0390(10) Uani 1 1 d . . . . .
O122 O -0.0653(3) 0.81797(17) 0.88943(16) 0.0373(10) Uani 1 1 d . . . . .
O123 O 0.0154(3) 0.97656(18) 0.75152(18) 0.0426(11) Uani 1 1 d . . . . .
O124 O -0.1676(3) 0.8549(2) 0.67914(19) 0.0445(11) Uani 1 1 d . . . . .
O125 O -0.1638(2) 0.64760(18) 0.70544(17) 0.0346(9) Uani 1 1 d . . . . .
O126 O 0.0684(3) 0.54549(17) 0.77103(17) 0.0379(10) Uani 1 1 d . . . . .
O127 O 0.2369(3) 0.6550(2) 0.83710(18) 0.0413(10) Uani 1 1 d . . . . .
O128 O 0.2301(3) 0.8793(2) 0.8073(2) 0.0504(12) Uani 1 1 d . . . . .
O129 O -0.2006(3) 0.86152(18) 0.86721(18) 0.0431(11) Uani 1 1 d . . . . .
O130 O -0.1552(2) 0.63399(17) 0.89062(17) 0.0360(9) Uani 1 1 d . . . . .
O131 O 0.0315(3) 0.7766(2) 0.94672(17) 0.0440(11) Uani 1 1 d . . . . .
C1A C 0.2579(3) 0.9035(2) 0.4597(2) 0.0295(11) Uani 1 1 d . . . . .
N1A N 0.2478(3) 0.9207(2) 0.50675(19) 0.0300(10) Uani 1 1 d . . . . .
C2A C 0.1810(3) 0.9053(2) 0.5374(2) 0.0307(12) Uani 1 1 d . . . . .
N2A N 0.1267(3) 0.8768(2) 0.5264(2) 0.0323(10) Uani 1 1 d . . . . .
C3A C 0.1455(3) 0.8625(2) 0.4785(2) 0.0308(12) Uani 1 1 d . . . . .
N3A N 0.2099(3) 0.8743(2) 0.44296(18) 0.0310(10) Uani 1 1 d . . . . .
C11A C 0.3455(3) 0.9016(3) 0.3749(2) 0.0323(12) Uani 1 1 d . . . . .
H11A H 0.313664 0.882289 0.359847 0.039 Uiso 1 1 calc R U . . .
N11A N 0.4136(3) 0.9181(2) 0.3519(2) 0.0357(11) Uani 1 1 d . . . . .
C12A C 0.4415(4) 0.9447(3) 0.3870(3) 0.0409(15) Uani 1 1 d . . . . .
H12A H 0.490475 0.960276 0.380358 0.049 Uiso 1 1 calc R U . . .
C13A C 0.3874(4) 0.9446(3) 0.4319(2) 0.0392(14) Uani 1 1 d . . . . .
H13A H 0.390539 0.960384 0.462073 0.047 Uiso 1 1 calc R U . . .
N12A N 0.3261(3) 0.9164(2) 0.42467(19) 0.0309(10) Uani 1 1 d . . . . .
C21A C 0.1005(4) 0.9070(2) 0.6246(2) 0.0339(12) Uani 1 1 d . . . . .
H21A H 0.056429 0.892007 0.618660 0.041 Uiso 1 1 calc R U . . .
N21A N 0.1070(3) 0.9197(2) 0.6696(2) 0.0337(11) Uani 1 1 d . . . . .
C22A C 0.1798(4) 0.9401(3) 0.6621(2) 0.0381(14) Uani 1 1 d . . . . .
H22A H 0.200101 0.952254 0.688012 0.046 Uiso 1 1 calc R U . . .
C23A C 0.2172(4) 0.9400(3) 0.6119(3) 0.0395(14) Uani 1 1 d . . . . .
H23A H 0.267534 0.951967 0.596003 0.047 Uiso 1 1 calc R U . . .
N22A N 0.1654(3) 0.9185(2) 0.58844(19) 0.0308(10) Uani 1 1 d . . . . .
C31A C 0.1038(4) 0.8087(3) 0.4172(3) 0.0401(14) Uani 1 1 d . . . . .
H31A H 0.145890 0.815445 0.388513 0.048 Uiso 1 1 calc R U . A 1
N31A N 0.0455(5) 0.7780(3) 0.4184(3) 0.0579(19) Uani 0.5 1 d . . P B 1
C32A C -0.0023(4) 0.7780(3) 0.4678(3) 0.0597(19) Uani 0.5 1 d . . P B 1
H32A H -0.048431 0.758258 0.479580 0.072 Uiso 0.5 1 calc R U P B 1
C32X C 0.0455(5) 0.7780(3) 0.4184(3) 0.0579(19) Uani 0.5 1 d . . P B 2
H32X H 0.037253 0.759351 0.390943 0.069 Uiso 0.5 1 calc R U P B 2
N31X N -0.0023(4) 0.7780(3) 0.4678(3) 0.0597(19) Uani 0.5 1 d . . P B 2
C33A C 0.0260(4) 0.8094(3) 0.4959(3) 0.0414(14) Uani 1 1 d . . . . .
H33A H 0.003972 0.816651 0.530512 0.050 Uiso 1 1 calc R U . B 1
N32A N 0.0945(3) 0.8298(2) 0.4648(2) 0.0332(10) Uani 1 1 d . . . . .
C1B C 0.2088(3) 0.7055(2) 0.4551(2) 0.0327(12) Uani 1 1 d . . . . .
N1B N 0.1428(3) 0.6892(2) 0.48611(19) 0.0335(11) Uani 1 1 d . . . . .
C2B C 0.1324(3) 0.7074(2) 0.5325(2) 0.0309(12) Uani 1 1 d . . . . .
N2B N 0.1785(3) 0.7388(2) 0.54906(19) 0.0307(10) Uani 1 1 d . . . . .
C3B C 0.2415(3) 0.7524(2) 0.5131(2) 0.0322(12) Uani 1 1 d . . . . .
N3B N 0.2611(3) 0.7370(2) 0.4647(2) 0.0329(11) Uani 1 1 d . . . . .
C11B C 0.2894(4) 0.6951(2) 0.3685(2) 0.0335(12) Uani 1 1 d . . . . .
H11B H 0.329849 0.717624 0.370689 0.040 Uiso 1 1 calc R U . . .
N11B N 0.2889(3) 0.6680(2) 0.3287(2) 0.0354(11) Uani 1 1 d . . . . .
C12B C 0.2194(4) 0.6420(3) 0.3412(3) 0.0490(17) Uani 1 1 d . . . . .
H12B H 0.202271 0.619603 0.319454 0.059 Uiso 1 1 calc R U . . .
C13B C 0.1793(4) 0.6528(3) 0.3889(3) 0.0500(18) Uani 1 1 d . . . . .
H13B H 0.130190 0.639846 0.406677 0.060 Uiso 1 1 calc R U . . .
N12B N 0.2245(3) 0.6866(2) 0.40595(19) 0.0339(11) Uani 1 1 d . . . . .
C21B C 0.0416(3) 0.7002(2) 0.6179(2) 0.0313(12) Uani 1 1 d . . . . .
H21B H 0.067883 0.722936 0.634379 0.038 Uiso 1 1 calc R U . . .
N21B N -0.0215(3) 0.6747(2) 0.64046(19) 0.0348(11) Uani 1 1 d . . . . .
C22B C -0.0414(4) 0.6480(3) 0.6032(3) 0.0484(18) Uani 1 1 d . . . . .
H22B H -0.085645 0.626415 0.608641 0.058 Uiso 1 1 calc R U . . .
C23B C 0.0100(4) 0.6567(3) 0.5583(3) 0.054(2) Uani 1 1 d . . . . .
H23B H 0.009442 0.643077 0.526749 0.065 Uiso 1 1 calc R U . . .
N22B N 0.0648(3) 0.6901(2) 0.56801(18) 0.0306(10) Uani 1 1 d . . . . .
C31B C 0.2874(5) 0.8020(3) 0.5757(4) 0.063(2) Uani 1 1 d . . . . .
H31B H 0.246110 0.795128 0.604958 0.075 Uiso 1 1 calc R U . C 1
N31B N 0.3503(5) 0.8305(3) 0.5747(4) 0.066(2) Uani 0.5 1 d . . P D 1
C32B C 0.3989(5) 0.8291(3) 0.5253(4) 0.073(3) Uani 0.5 1 d . . P D 1
H32B H 0.447569 0.845446 0.514291 0.087 Uiso 0.5 1 calc R U P D 1
C32Y C 0.3503(5) 0.8305(3) 0.5747(4) 0.066(2) Uani 0.5 1 d . . P D 2
H32Y H 0.359839 0.848172 0.602230 0.079 Uiso 0.5 1 calc R U P D 2
N31Y N 0.3989(5) 0.8291(3) 0.5253(4) 0.073(3) Uani 0.5 1 d . . P D 2
C33B C 0.3663(5) 0.8010(3) 0.4958(5) 0.068(3) Uani 1 1 d . . . . .
H33B H 0.388372 0.793957 0.461164 0.081 Uiso 1 1 calc R U . D 1
N32B N 0.2924(3) 0.7836(2) 0.5261(2) 0.0409(12) Uani 1 1 d . . . . .
C1C C 0.4278(3) 0.6750(2) 0.5262(2) 0.0324(12) Uani 1 1 d . . . . .
N1C N 0.4161(3) 0.6914(2) 0.57316(19) 0.0326(10) Uani 1 1 d . . . . .
C2C C 0.3498(3) 0.6756(2) 0.6039(2) 0.0308(12) Uani 1 1 d . . . . .
N2C N 0.2976(3) 0.6464(2) 0.59207(19) 0.0334(11) Uani 1 1 d . . . . .
C3C C 0.3177(3) 0.6321(2) 0.5439(2) 0.0318(12) Uani 1 1 d . . . . .
N3C N 0.3827(3) 0.6451(2) 0.50923(19) 0.0336(11) Uani 1 1 d . . . . .
C11C C 0.5178(3) 0.6776(3) 0.4420(2) 0.0340(12) Uani 1 1 d . . . . .
H11C H 0.488386 0.657755 0.425559 0.041 Uiso 1 1 calc R U . . .
N11C N 0.5857(3) 0.6977(2) 0.4205(2) 0.0385(12) Uani 1 1 d . . . . .
C12C C 0.6090(4) 0.7235(3) 0.4565(3) 0.0424(15) Uani 1 1 d . . . . .
H12C H 0.656298 0.741346 0.450973 0.051 Uiso 1 1 calc R U . . .
C13C C 0.5545(4) 0.7197(3) 0.5012(3) 0.0418(15) Uani 1 1 d . . . . .
H13C H 0.555901 0.734269 0.532252 0.050 Uiso 1 1 calc R U . . .
N12C N 0.4963(3) 0.6901(2) 0.49210(19) 0.0340(11) Uani 1 1 d . . . . .
C21C C 0.2676(3) 0.6786(3) 0.6906(2) 0.0335(12) Uani 1 1 d . . . . .
H21C H 0.224846 0.661092 0.685218 0.040 Uiso 1 1 calc R U . . .
N21C N 0.2715(3) 0.6961(2) 0.7337(2) 0.0362(11) Uani 1 1 d . . . . .
C22C C 0.3427(4) 0.7196(4) 0.7253(3) 0.0477(17) Uani 1 1 d . . . . .
H22C H 0.360545 0.736064 0.750310 0.057 Uiso 1 1 calc R U . . .
C23C C 0.3825(4) 0.7157(3) 0.6766(3) 0.0439(16) Uani 1 1 d . . . . .
H23C H 0.432522 0.728239 0.660770 0.053 Uiso 1 1 calc R U . . .
N22C N 0.3341(3) 0.6891(2) 0.6543(2) 0.0334(10) Uani 1 1 d . . . . .
C31C C 0.2776(4) 0.5804(3) 0.4808(2) 0.0375(13) Uani 1 1 d . . . . .
H31C H 0.320099 0.586238 0.452152 0.045 Uiso 1 1 calc R U . E 1
N31C N 0.2156(4) 0.5506(3) 0.4836(3) 0.0504(16) Uani 0.5 1 d . . P F 1
C32C C 0.1653(3) 0.5513(2) 0.5322(2) 0.0391(13) Uani 0.5 1 d . . P F 1
H32C H 0.117778 0.533292 0.543849 0.047 Uiso 0.5 1 calc R U P F 1
C32Z C 0.2156(4) 0.5506(3) 0.4836(3) 0.0504(16) Uani 0.5 1 d . . P F 2
H32Z H 0.207123 0.531780 0.456341 0.061 Uiso 0.5 1 calc R U P F 2
N31Z N 0.1653(3) 0.5513(2) 0.5322(2) 0.0391(13) Uani 0.5 1 d . . P F 2
C33C C 0.1967(4) 0.5813(3) 0.5581(3) 0.0375(13) Uani 1 1 d . . . . .
H33C H 0.175171 0.588957 0.592584 0.045 Uiso 1 1 calc R U . F 1
N32C N 0.2668(3) 0.6009(2) 0.5281(2) 0.0343(11) Uani 1 1 d . . . . .
N1 N 0.2711(4) 0.4858(2) 0.7929(2) 0.0477(15) Uani 1 1 d . . . . .
C111 C 0.2495(4) 0.4246(3) 0.8028(3) 0.0492(18) Uani 1 1 d . . . . .
H11D H 0.280356 0.403621 0.774293 0.059 Uiso 1 1 calc R U . . .
H11E H 0.263229 0.409339 0.834128 0.059 Uiso 1 1 calc R U . . .
C112 C 0.1659(4) 0.4138(3) 0.8089(4) 0.059(2) Uani 1 1 d . . . . .
H11F H 0.134993 0.429429 0.840533 0.071 Uiso 1 1 calc R U . . .
H11G H 0.149710 0.433133 0.779908 0.071 Uiso 1 1 calc R U . . .
C113 C 0.1521(4) 0.3529(3) 0.8110(4) 0.055(2) Uani 1 1 d . . . . .
H11H H 0.170391 0.333670 0.839153 0.066 Uiso 1 1 calc R U . . .
H11I H 0.182258 0.337791 0.778860 0.066 Uiso 1 1 calc R U . . .
C114 C 0.0695(5) 0.3397(4) 0.8186(4) 0.068(2) Uani 1 1 d . . . . .
H11J H 0.064257 0.299074 0.819658 0.101 Uiso 1 1 calc R U . . .
H11K H 0.039343 0.353675 0.850780 0.101 Uiso 1 1 calc R U . . .
H11L H 0.051221 0.357799 0.790433 0.101 Uiso 1 1 calc R U . . .
C121 C 0.2545(5) 0.5103(3) 0.7443(3) 0.0565(19) Uani 1 1 d . U . . .
H12D H 0.274821 0.548608 0.736876 0.068 Uiso 1 1 calc R U . . .
H12E H 0.198603 0.513686 0.749759 0.068 Uiso 1 1 calc R U . . .
C122 C 0.2876(5) 0.4770(3) 0.6980(3) 0.0565(19) Uani 1 1 d . U . . .
H12F H 0.339735 0.463376 0.698116 0.068 Uiso 1 1 calc R U . . .
H12G H 0.256002 0.443905 0.699889 0.068 Uiso 1 1 calc R U . . .
C123 C 0.2901(7) 0.5125(5) 0.6490(4) 0.088(3) Uani 1 1 d . U . . .
H12H H 0.238560 0.528423 0.650290 0.106 Uiso 1 1 calc R U . . .
H12I H 0.324554 0.544121 0.646233 0.106 Uiso 1 1 calc R U . . .
C124 C 0.3173(8) 0.4798(5) 0.6026(5) 0.096(3) Uani 1 1 d . U . . .
H12J H 0.317955 0.504421 0.572072 0.144 Uiso 1 1 calc R U . . .
H12K H 0.368806 0.464592 0.600714 0.144 Uiso 1 1 calc R U . . .
H12L H 0.282803 0.448893 0.604771 0.144 Uiso 1 1 calc R U . . .
C131 C 0.3557(4) 0.4876(3) 0.7893(3) 0.0530(18) Uani 1 1 d . U . . .
H13D H 0.364779 0.467579 0.820387 0.064 Uiso 1 1 calc R U . . .
H13E H 0.383537 0.466466 0.760051 0.064 Uiso 1 1 calc R U . . .
C132 C 0.3898(6) 0.5446(4) 0.7833(5) 0.083(3) Uani 1 1 d . U . . .
H13F H 0.364368 0.565580 0.813185 0.100 Uiso 1 1 calc R U . . .
H13G H 0.380322 0.565471 0.752697 0.100 Uiso 1 1 calc R U . . .
C133 C 0.4745(7) 0.5413(5) 0.7783(6) 0.097(3) Uani 1 1 d . U . . .
H13H H 0.500536 0.515427 0.752220 0.117 Uiso 1 1 calc R U . . .
H13I H 0.485224 0.528483 0.811109 0.117 Uiso 1 1 calc R U . . .
C134 C 0.5001(10) 0.6028(7) 0.7616(7) 0.142(5) Uani 1 1 d . U . . .
H13J H 0.555069 0.604854 0.757344 0.213 Uiso 1 1 calc R U . . .
H13K H 0.488200 0.614618 0.729314 0.213 Uiso 1 1 calc R U . . .
H13L H 0.473001 0.627578 0.787767 0.213 Uiso 1 1 calc R U . . .
C141 C 0.2241(6) 0.5202(3) 0.8360(4) 0.072(3) Uani 1 1 d . U . . .
H14A H 0.237025 0.560136 0.827641 0.087 Uiso 1 1 calc R U . . .
H14B H 0.169353 0.516942 0.837908 0.087 Uiso 1 1 calc R U . . .
C142 C 0.2368(7) 0.5021(4) 0.8882(4) 0.091(3) Uani 1 1 d . U . . .
H14C H 0.217774 0.463790 0.899023 0.109 Uiso 1 1 calc R U . . .
H14D H 0.292046 0.501328 0.885918 0.109 Uiso 1 1 calc R U . . .
C143 C 0.1957(8) 0.5421(5) 0.9273(5) 0.097(3) Uani 1 1 d . U . . .
H14E H 0.140056 0.540168 0.932036 0.117 Uiso 1 1 calc R U . . .
H14F H 0.211160 0.580929 0.914971 0.117 Uiso 1 1 calc R U . . .
C144 C 0.2148(9) 0.5270(6) 0.9782(5) 0.114(4) Uani 1 1 d . U . . .
H14G H 0.187930 0.553214 1.003085 0.171 Uiso 1 1 calc R U . . .
H14H H 0.198894 0.488792 0.990518 0.171 Uiso 1 1 calc R U . . .
H14I H 0.269872 0.529480 0.973483 0.171 Uiso 1 1 calc R U . . .
N2 N -0.1653(5) 0.4788(3) 0.7979(3) 0.0615(19) Uani 1 1 d . . . . .
C211 C -0.1242(5) 0.5118(3) 0.8285(3) 0.0500(17) Uani 1 1 d . . . . .
H21D H -0.088410 0.537409 0.804322 0.060 Uiso 1 1 calc R U . . .
H21E H -0.162688 0.535338 0.851097 0.060 Uiso 1 1 calc R U . . .
C212 C -0.0809(6) 0.4777(3) 0.8603(4) 0.061(2) Uani 1 1 d . . . . .
H21F H -0.037290 0.458189 0.837752 0.073 Uiso 1 1 calc R U . . .
H21G H -0.114427 0.448835 0.881873 0.073 Uiso 1 1 calc R U . . .
C213 C -0.0518(6) 0.5137(3) 0.8937(3) 0.058(2) Uani 1 1 d . . . . .
H21H H -0.017818 0.542066 0.871852 0.070 Uiso 1 1 calc R U . . .
H21I H -0.095560 0.533760 0.915477 0.070 Uiso 1 1 calc R U . . .
C214 C -0.0092(6) 0.4806(4) 0.9270(4) 0.074(3) Uani 1 1 d . . . . .
H21J H 0.008245 0.506002 0.947726 0.111 Uiso 1 1 calc R U . . .
H21K H -0.042867 0.452966 0.949301 0.111 Uiso 1 1 calc R U . . .
H21L H 0.034916 0.461276 0.905653 0.111 Uiso 1 1 calc R U . . .
C221 C -0.2037(6) 0.5212(3) 0.7678(4) 0.070(2) Uani 1 1 d . U . . .
H22D H -0.241846 0.543099 0.792140 0.084 Uiso 1 1 calc R U . . .
H22E H -0.164767 0.547561 0.747719 0.084 Uiso 1 1 calc R U . . .
C222 C -0.2426(7) 0.4980(4) 0.7321(4) 0.078(2) Uani 1 1 d . U . . .
H22F H -0.278203 0.468786 0.750932 0.094 Uiso 1 1 calc R U . . .
H22G H -0.204045 0.480121 0.704772 0.094 Uiso 1 1 calc R U . . .
C223 C -0.2862(7) 0.5431(4) 0.7086(5) 0.085(3) Uani 1 1 d . U . . .
H22H H -0.325663 0.560195 0.735980 0.102 Uiso 1 1 calc R U . . .
H22I H -0.250787 0.572858 0.690765 0.102 Uiso 1 1 calc R U . . .
C224 C -0.3235(7) 0.5205(5) 0.6716(5) 0.090(3) Uani 1 1 d . U . . .
H22J H -0.351073 0.550968 0.657334 0.136 Uiso 1 1 calc R U . . .
H22K H -0.284530 0.504230 0.644141 0.136 Uiso 1 1 calc R U . . .
H22L H -0.359382 0.491571 0.689342 0.136 Uiso 1 1 calc R U . . .
C231 C -0.1073(7) 0.4417(4) 0.7621(4) 0.074(2) Uani 1 1 d . U . . .
H23D H -0.084137 0.414499 0.783304 0.089 Uiso 1 1 calc R U . . .
H23E H -0.135323 0.420071 0.743864 0.089 Uiso 1 1 calc R U . . .
C232 C -0.0444(7) 0.4710(5) 0.7236(4) 0.085(3) Uani 1 1 d . U . . .
H23F H -0.018497 0.495332 0.741072 0.102 Uiso 1 1 calc R U . . .
H23G H -0.066448 0.495356 0.699732 0.102 Uiso 1 1 calc R U . . .
C233 C 0.0139(9) 0.4310(6) 0.6935(5) 0.109(3) Uani 1 1 d . U . . .
H23H H -0.009651 0.411022 0.671376 0.131 Uiso 1 1 calc R U . . .
H23I H 0.030396 0.402837 0.717198 0.131 Uiso 1 1 calc R U . . .
C234 C 0.0833(10) 0.4623(7) 0.6606(6) 0.130(4) Uani 1 1 d . U . . .
H23J H 0.120053 0.435563 0.641582 0.194 Uiso 1 1 calc R U . . .
H23K H 0.067096 0.489818 0.636747 0.194 Uiso 1 1 calc R U . . .
H23L H 0.107098 0.481642 0.682519 0.194 Uiso 1 1 calc R U . . .
C241 C -0.2230(6) 0.4386(5) 0.8334(4) 0.093(3) Uani 1 1 d D U . . .
H24A H -0.249123 0.418904 0.812551 0.112 Uiso 1 1 calc R U . . .
H24B H -0.194911 0.410070 0.850128 0.112 Uiso 1 1 calc R U . . .
C242 C -0.2832(7) 0.4676(5) 0.8745(5) 0.126(4) Uani 1 1 d D U . . .
H24C H -0.307666 0.499073 0.858392 0.152 Uiso 1 1 calc R U . . .
H24D H -0.258310 0.483072 0.898363 0.152 Uiso 1 1 calc R U . . .
C243 C -0.3451(7) 0.4260(7) 0.9045(6) 0.158(5) Uani 1 1 d D U . . .
H24E H -0.325317 0.386990 0.900059 0.190 Uiso 1 1 calc R U . . .
H24F H -0.357993 0.432182 0.941211 0.190 Uiso 1 1 calc R U . . .
C244 C -0.4166(8) 0.4349(10) 0.8847(9) 0.190(6) Uani 1 1 d D U . . .
H24G H -0.455654 0.408699 0.903621 0.286 Uiso 1 1 calc R U . . .
H24H H -0.436259 0.473442 0.889497 0.286 Uiso 1 1 calc R U . . .
H24I H -0.403663 0.428362 0.848446 0.286 Uiso 1 1 calc R U . . .
N3 N 1.2564(4) 1.0075(3) 0.2164(3) 0.0549(17) Uani 1 1 d . . . . .
C311 C 1.2276(5) 0.9703(3) 0.2638(3) 0.060(2) Uani 1 1 d D . . . .
H31D H 1.263820 0.970870 0.285094 0.072 Uiso 0.5 1 calc R U P G 1
H31E H 1.226914 0.931454 0.254072 0.072 Uiso 0.5 1 calc R U P G 1
H31F H 1.270674 0.959502 0.278621 0.072 Uiso 0.5 1 calc R U P H 2
H31G H 1.208748 0.935659 0.254376 0.072 Uiso 0.5 1 calc R U P H 2
C312 C 1.1473(8) 0.9862(8) 0.2962(7) 0.057(6) Uani 0.5 1 d D U P I 1
H31H H 1.146600 1.025200 0.305909 0.069 Uiso 0.5 1 calc R U P I 1
H31I H 1.109705 0.983911 0.276101 0.069 Uiso 0.5 1 calc R U P I 1
C313 C 1.1261(9) 0.9460(9) 0.3442(7) 0.070(5) Uani 0.5 1 d D U P I 1
H31J H 1.143098 0.907449 0.335305 0.084 Uiso 0.5 1 calc R U P I 1
H31K H 1.152498 0.956833 0.369236 0.084 Uiso 0.5 1 calc R U P I 1
C314 C 1.0399(9) 0.9476(11) 0.3679(9) 0.099(6) Uani 0.5 1 d D U P I 1
H31L H 1.027560 0.921720 0.398431 0.149 Uiso 0.5 1 calc R U P I 1
H31M H 1.023220 0.985678 0.377162 0.149 Uiso 0.5 1 calc R U P I 1
H31N H 1.013832 0.936363 0.343278 0.149 Uiso 0.5 1 calc R U P I 1
C315 C 1.1631(10) 0.9967(8) 0.3049(5) 0.051(5) Uani 0.5 1 d D U P I 2
H31O H 1.176874 1.035230 0.308928 0.061 Uiso 0.5 1 calc R U P I 2
H31P H 1.115733 0.999100 0.293524 0.061 Uiso 0.5 1 calc R U P I 2
C316 C 1.1484(11) 0.9630(8) 0.3565(5) 0.062(5) Uani 0.5 1 d D U P I 2
H31Q H 1.195584 0.960863 0.368161 0.074 Uiso 0.5 1 calc R U P I 2
H31R H 1.134929 0.924355 0.352557 0.074 Uiso 0.5 1 calc R U P I 2
C317 C 1.0839(11) 0.9896(9) 0.3966(6) 0.084(5) Uani 0.5 1 d D U P I 2
H31S H 1.075999 0.967063 0.429053 0.126 Uiso 0.5 1 calc R U P I 2
H31T H 1.097496 1.027658 0.401020 0.126 Uiso 0.5 1 calc R U P I 2
H31U H 1.036880 0.991173 0.385425 0.126 Uiso 0.5 1 calc R U P I 2
C321 C 1.1982(7) 1.0184(4) 0.1873(4) 0.077(3) Uani 1 1 d . U . . .
H32D H 1.220585 1.042748 0.156444 0.092 Uiso 1 1 calc R U . . .
H32E H 1.154777 1.039411 0.208392 0.092 Uiso 1 1 calc R U . . .
C322 C 1.1675(8) 0.9666(5) 0.1711(4) 0.099(3) Uani 1 1 d D U . . .
H32F H 1.210629 0.942814 0.153230 0.118 Uiso 1 1 calc R U . . .
H32G H 1.138231 0.944472 0.201599 0.118 Uiso 1 1 calc R U . . .
C323 C 1.1167(8) 0.9830(6) 0.1362(4) 0.111(3) Uani 1 1 d D U . . .
H32H H 1.077648 1.010787 0.152332 0.133 Uiso 1 1 calc R U . . .
H32I H 1.089981 0.949539 0.131546 0.133 Uiso 1 1 calc R U . . .
C324 C 1.1620(9) 1.0080(7) 0.0840(4) 0.127(4) Uani 1 1 d D U . . .
H32J H 1.127195 1.018047 0.062616 0.190 Uiso 1 1 calc R U . . .
H32K H 1.187717 1.041552 0.088435 0.190 Uiso 1 1 calc R U . . .
H32L H 1.200045 0.980328 0.067658 0.190 Uiso 1 1 calc R U . . .
C333 C 1.4259(9) 0.9644(6) 0.1039(4) 0.134(4) Uani 1 1 d D U . . .
H33D H 1.467256 0.960635 0.121364 0.161 Uiso 1 1 calc R U . . .
H33E H 1.404610 0.926861 0.105171 0.161 Uiso 1 1 calc R U . . .
C334 C 1.4591(11) 0.9853(8) 0.0483(5) 0.169(5) Uani 1 1 d D U . . .
H33F H 1.498715 0.958741 0.031756 0.254 Uiso 1 1 calc R U . . .
H33G H 1.418511 0.988316 0.030593 0.254 Uiso 1 1 calc R U . . .
H33H H 1.481160 1.022091 0.046785 0.254 Uiso 1 1 calc R U . . .
C331 C 1.3250(6) 0.9776(4) 0.1859(3) 0.076(3) Uani 1 1 d D U . . .
H33I H 1.310173 0.939169 0.182241 0.091 Uiso 1 1 calc R U . . .
H33J H 1.363623 0.974023 0.205616 0.091 Uiso 1 1 calc R U . . .
C332 C 1.3631(7) 1.0040(5) 0.1324(4) 0.094(3) Uani 1 1 d D U . . .
H33K H 1.324351 1.011510 0.112970 0.113 Uiso 1 1 calc R U . . .
H33L H 1.385361 1.040116 0.135278 0.113 Uiso 1 1 calc R U . . .
C341 C 1.2754(5) 1.0644(4) 0.2283(4) 0.070(2) Uani 1 1 d D U . . .
H34A H 1.227597 1.084474 0.244739 0.085 Uiso 1 1 calc R U . . .
H34B H 1.299386 1.086074 0.196028 0.085 Uiso 1 1 calc R U . . .
C342 C 1.3289(7) 1.0624(5) 0.2630(5) 0.106(3) Uani 1 1 d D U . . .
H34C H 1.372912 1.037074 0.249835 0.127 Uiso 1 1 calc R U . . .
H34D H 1.301689 1.047232 0.297529 0.127 Uiso 1 1 calc R U . . .
C343 C 1.3578(9) 1.1218(5) 0.2662(6) 0.134(4) Uani 1 1 d D U . . .
H34E H 1.314973 1.149530 0.271242 0.160 Uiso 1 1 calc R U . . .
H34F H 1.396340 1.133208 0.234367 0.160 Uiso 1 1 calc R U . . .
C344 C 1.3940(11) 1.1185(8) 0.3126(6) 0.162(5) Uani 1 1 d D U . . .
H34G H 1.412905 1.155314 0.315741 0.243 Uiso 1 1 calc R U . . .
H34H H 1.355287 1.107189 0.343838 0.243 Uiso 1 1 calc R U . . .
H34I H 1.436306 1.090937 0.307121 0.243 Uiso 1 1 calc R U . . .
N4 N 0.7382(4) 0.7487(3) 0.0143(2) 0.0602(18) Uani 1 1 d . . . . .
C411 C 0.7200(5) 0.7784(5) -0.0312(4) 0.082(3) Uani 1 1 d D U . . .
H41A H 0.728380 0.752297 -0.058589 0.098 Uiso 1 1 calc R U . . .
H41B H 0.755010 0.809901 -0.043684 0.098 Uiso 1 1 calc R U . . .
C412 C 0.6370(5) 0.8012(5) -0.0195(4) 0.095(3) Uani 1 1 d D U . . .
H41C H 0.602033 0.769658 -0.015213 0.114 Uiso 1 1 calc R U . . .
H41D H 0.624689 0.819873 0.012855 0.114 Uiso 1 1 calc R U . . .
C413 C 0.6253(6) 0.8427(7) -0.0621(6) 0.127(4) Uani 1 1 d D U . . .
H41E H 0.649430 0.827213 -0.095305 0.152 Uiso 1 1 calc R U . . .
H41F H 0.650753 0.878005 -0.060923 0.152 Uiso 1 1 calc R U . . .
C414 C 0.5404(6) 0.8553(7) -0.0580(6) 0.133(4) Uani 1 1 d D U . . .
H41G H 0.535335 0.882080 -0.086089 0.200 Uiso 1 1 calc R U . . .
H41H H 0.515257 0.820528 -0.059887 0.200 Uiso 1 1 calc R U . . .
H41I H 0.516580 0.871301 -0.025519 0.200 Uiso 1 1 calc R U . . .
C421 C 0.6813(7) 0.7015(5) 0.0375(4) 0.079(3) Uani 1 1 d . U . . .
H42A H 0.697147 0.681213 0.066144 0.094 Uiso 1 1 calc R U . . .
H42B H 0.630252 0.718720 0.051363 0.094 Uiso 1 1 calc R U . . .
C422 C 0.6752(8) 0.6597(5) -0.0002(4) 0.094(3) Uani 1 1 d . U . . .
H42C H 0.664450 0.680338 -0.030502 0.113 Uiso 1 1 calc R U . . .
H42D H 0.724966 0.639674 -0.011469 0.113 Uiso 1 1 calc R U . . .
C423 C 0.6167(10) 0.6189(6) 0.0203(5) 0.120(4) Uani 1 1 d D U . . .
H42E H 0.566701 0.638908 0.028854 0.145 Uiso 1 1 calc R U . . .
H42F H 0.624999 0.600962 0.052468 0.145 Uiso 1 1 calc R U . . .
C424 C 0.6130(10) 0.5727(6) -0.0146(5) 0.126(4) Uani 1 1 d D U . . .
H42G H 0.571833 0.547350 0.002647 0.190 Uiso 1 1 calc R U . . .
H42H H 0.603114 0.589654 -0.046145 0.190 Uiso 1 1 calc R U . . .
H42I H 0.661564 0.551609 -0.022469 0.190 Uiso 1 1 calc R U . . .
C431 C 0.7332(6) 0.7871(4) 0.0562(5) 0.090(3) Uani 1 1 d D U . . .
H43A H 0.744728 0.765429 0.085761 0.108 Uiso 1 1 calc R U . . .
H43B H 0.680629 0.802811 0.067178 0.108 Uiso 1 1 calc R U . . .
C432 C 0.7889(8) 0.8351(5) 0.0385(5) 0.113(3) Uani 1 1 d D U . . .
H43C H 0.841652 0.819790 0.033209 0.135 Uiso 1 1 calc R U . . .
H43D H 0.783406 0.852474 0.005519 0.135 Uiso 1 1 calc R U . . .
C433 C 0.7754(9) 0.8798(6) 0.0769(6) 0.141(4) Uani 1 1 d D U . . .
H43E H 0.777502 0.862200 0.110626 0.170 Uiso 1 1 calc R U . . .
H43F H 0.724165 0.897316 0.080404 0.170 Uiso 1 1 calc R U . . .
C434 C 0.8363(11) 0.9252(6) 0.0596(7) 0.169(6) Uani 1 1 d D U . . .
H43G H 0.826800 0.953497 0.084615 0.254 Uiso 1 1 calc R U . . .
H43H H 0.886949 0.907870 0.056624 0.254 Uiso 1 1 calc R U . . .
H43I H 0.833695 0.942932 0.026449 0.254 Uiso 1 1 calc R U . . .
C441 C 0.8183(5) 0.7234(5) -0.0020(3) 0.069(3) Uani 1 1 d . . . . .
H44A H 0.852977 0.752869 -0.021325 0.083 Uiso 1 1 calc R U . . .
H44B H 0.818438 0.693833 -0.025357 0.083 Uiso 1 1 calc R U . . .
C442 C 0.8496(8) 0.6982(6) 0.0416(4) 0.091(4) Uani 1 1 d . . . . .
H44C H 0.855915 0.728796 0.062287 0.109 Uiso 1 1 calc R U . . .
H44D H 0.811313 0.672622 0.063633 0.109 Uiso 1 1 calc R U . . .
C443 C 0.9243(7) 0.6663(5) 0.0260(5) 0.090(3) Uani 1 1 d . . . . .
H44E H 0.962142 0.691138 0.002653 0.108 Uiso 1 1 calc R U . . .
H44F H 0.942728 0.656155 0.056660 0.108 Uiso 1 1 calc R U . . .
C444 C 0.9198(9) 0.6143(6) 0.0005(6) 0.115(5) Uani 1 1 d . U . . .
H44G H 0.970199 0.595705 -0.008569 0.173 Uiso 1 1 calc R U . . .
H44H H 0.883447 0.588940 0.023667 0.173 Uiso 1 1 calc R U . . .
H44I H 0.902883 0.623962 -0.030401 0.173 Uiso 1 1 calc R U . . .
N5 N 0.8828(5) 0.8689(3) 0.2602(3) 0.0683(19) Uani 1 1 d . U . . .
C511 C 0.9083(6) 0.9012(5) 0.2968(4) 0.087(3) Uani 1 1 d D . . . .
H51A H 0.922557 0.938876 0.280190 0.105 Uiso 1 1 calc R U . . .
H51B H 0.955165 0.882523 0.302723 0.105 Uiso 1 1 calc R U . . .
C512 C 0.8508(6) 0.9091(6) 0.3502(4) 0.101(4) Uani 1 1 d D . . . .
H51C H 0.808633 0.935059 0.345979 0.121 Uiso 1 1 calc R U . . .
H51D H 0.828691 0.872562 0.365099 0.121 Uiso 1 1 calc R U . . .
C513 C 0.8917(7) 0.9324(6) 0.3854(4) 0.105(4) Uani 1 1 d D U . . .
H51E H 0.940329 0.910858 0.382156 0.125 Uiso 1 1 calc R U . . .
H51F H 0.904890 0.971485 0.372675 0.125 Uiso 1 1 calc R U . . .
C514 C 0.8521(13) 0.9327(11) 0.4413(5) 0.223(12) Uani 1 1 d D U . . .
H51G H 0.885415 0.948851 0.459032 0.335 Uiso 1 1 calc R U . . .
H51H H 0.804736 0.955137 0.445838 0.335 Uiso 1 1 calc R U . . .
H51I H 0.840359 0.894194 0.455369 0.335 Uiso 1 1 calc R U . . .
C521 C 0.9536(6) 0.8682(5) 0.2134(4) 0.083(3) Uani 1 1 d . U . . .
H52A H 0.996079 0.847597 0.223784 0.099 Uiso 1 1 calc R U . . .
H52B H 0.969662 0.907222 0.202608 0.099 Uiso 1 1 calc R U . . .
C522 C 0.9385(7) 0.8402(6) 0.1665(5) 0.096(3) Uani 1 1 d . U . . .
H52C H 0.920919 0.801571 0.177201 0.116 Uiso 1 1 calc R U . . .
H52D H 0.897994 0.861765 0.154682 0.116 Uiso 1 1 calc R U . . .
C523 C 1.0091(8) 0.8389(6) 0.1243(5) 0.109(3) Uani 1 1 d . U . . .
H52E H 1.050512 0.819721 0.136938 0.131 Uiso 1 1 calc R U . . .
H52F H 1.024724 0.877780 0.112283 0.131 Uiso 1 1 calc R U . . .
C524 C 0.9977(9) 0.8089(7) 0.0802(6) 0.122(4) Uani 1 1 d . U . . .
H52G H 1.045243 0.808786 0.053014 0.183 Uiso 1 1 calc R U . . .
H52H H 0.983107 0.770208 0.091820 0.183 Uiso 1 1 calc R U . . .
H52I H 0.957338 0.828227 0.067182 0.183 Uiso 1 1 calc R U . . .
C531 C 0.8580(6) 0.8119(4) 0.2809(4) 0.077(2) Uani 1 1 d D U . . .
H53A H 0.843528 0.792821 0.254179 0.092 Uiso 1 1 calc R U . . .
H53B H 0.811852 0.815228 0.309542 0.092 Uiso 1 1 calc R U . . .
C532 C 0.9175(5) 0.7750(5) 0.2998(5) 0.097(3) Uani 1 1 d D U . . .
H53C H 0.939595 0.796277 0.321851 0.116 Uiso 1 1 calc R U . . .
H53D H 0.959272 0.764432 0.270391 0.116 Uiso 1 1 calc R U . . .
C533 C 0.8808(7) 0.7213(4) 0.3302(5) 0.114(4) Uani 1 1 d D U . . .
H53E H 0.920860 0.692672 0.332866 0.137 Uiso 1 1 calc R U . . .
H53F H 0.846204 0.705597 0.312643 0.137 Uiso 1 1 calc R U . . .
C534 C 0.8355(10) 0.7373(7) 0.3843(5) 0.156(5) Uani 1 1 d D U . . .
H53G H 0.811730 0.703852 0.404156 0.235 Uiso 1 1 calc R U . . .
H53H H 0.870236 0.752583 0.401401 0.235 Uiso 1 1 calc R U . . .
H53I H 0.795846 0.765462 0.381249 0.235 Uiso 1 1 calc R U . . .
C541 C 0.8191(6) 0.8958(4) 0.2435(5) 0.081(3) Uani 1 1 d D U . . .
H54A H 0.775353 0.898631 0.273804 0.097 Uiso 1 1 calc R U . . .
H54B H 0.804207 0.870663 0.220873 0.097 Uiso 1 1 calc R U . . .
C542 C 0.8308(6) 0.9539(5) 0.2155(5) 0.104(3) Uani 1 1 d D U . . .
H54C H 0.854743 0.950437 0.178849 0.125 Uiso 1 1 calc R U . . .
H54D H 0.865032 0.975458 0.229326 0.125 Uiso 1 1 calc R U . . .
C543 C 0.7526(8) 0.9848(5) 0.2228(7) 0.142(4) Uani 1 1 d D U . . .
H54E H 0.727865 0.985863 0.259681 0.171 Uiso 1 1 calc R U . . .
H54F H 0.760480 1.023923 0.208232 0.171 Uiso 1 1 calc R U . . .
C544 C 0.7001(8) 0.9571(8) 0.1979(8) 0.166(5) Uani 1 1 d D U . . .
H54G H 0.651444 0.978069 0.203532 0.249 Uiso 1 1 calc R U . . .
H54H H 0.723722 0.956605 0.161226 0.249 Uiso 1 1 calc R U . . .
H54I H 0.691102 0.918539 0.212682 0.249 Uiso 1 1 calc R U . . .
C1K C 1.1724(5) 0.7408(4) 0.2309(4) 0.072(3) Uani 1 1 d D . . . .
H1K1 H 1.207485 0.708567 0.233580 0.086 Uiso 1 1 calc R U . . .
H1K2 H 1.202163 0.770697 0.208156 0.086 Uiso 1 1 calc R U . . .
C2K C 1.1395(6) 0.7620(5) 0.2830(4) 0.079(3) Uani 1 1 d D . . . .
H2K1 H 1.179546 0.760157 0.301627 0.095 Uiso 1 1 calc R U . . .
H2K2 H 1.097827 0.737507 0.302454 0.095 Uiso 1 1 calc R U . . .
Cl1K Cl 1.10102(17) 0.71989(13) 0.20411(15) 0.0937(9) Uani 1 1 d . . . . .
Cl2K Cl 1.10389(17) 0.83171(14) 0.27952(14) 0.0973(9) Uani 1 1 d . . . . .
C3L C 1.1688(14) 1.0954(9) 0.4389(10) 0.094(4) Uani 0.5 1 d D U P J 1
H3L1 H 1.161561 1.108152 0.473419 0.112 Uiso 0.5 1 calc R U P J 1
H3L2 H 1.175438 1.128766 0.414430 0.112 Uiso 0.5 1 calc R U P J 1
C4L C 1.0982(14) 1.0635(8) 0.4366(9) 0.114(5) Uani 0.5 1 d D U P J 1
H4L1 H 1.107576 1.049676 0.402262 0.137 Uiso 0.5 1 calc R U P J 1
H4L2 H 1.054338 1.090379 0.440991 0.137 Uiso 0.5 1 calc R U P J 1
Cl3L Cl 1.2509(4) 1.0511(2) 0.4237(2) 0.0825(15) Uani 0.5 1 d . U P J 1
Cl4L Cl 1.0720(6) 1.0052(3) 0.4829(3) 0.129(3) Uani 0.5 1 d D U P J 1
C5M C -0.0106(12) 0.5142(10) 0.5252(5) 0.178(5) Uani 1 1 d D U . . .
H5M1 H -0.033169 0.551423 0.518184 0.214 Uiso 1 1 calc R U . . .
H5M2 H 0.037863 0.521175 0.533342 0.214 Uiso 1 1 calc R U . . .
Cl5M Cl -0.0713(3) 0.4846(3) 0.5810(3) 0.180(2) Uani 1 1 d . 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 O4 1.532(4) . ?
P1 O5 1.536(4) . ?
P1 O6 1.542(5) . ?
P1 O7 1.565(4) . ?
P2 O104 1.517(4) . ?
P2 O106 1.539(4) . ?
P2 O105 1.545(4) . ?
P2 O107 1.562(4) . ?
Mo1 O23 1.687(4) . ?
Mo1 O14 1.794(4) . ?
Mo1 O13 1.853(5) . ?
Mo1 O8 1.882(4) . ?
Mo1 N11A 2.299(5) . ?
Mo1 O4 2.439(4) . ?
Mo2 O24 1.699(5) . ?
Mo2 O1 1.725(4) . ?
Mo2 O9 1.922(4) . ?
Mo2 O8 1.947(4) . ?
Mo2 O15 2.233(4) . ?
Mo2 O4 2.314(4) . ?
Mo3 O25 1.713(4) . ?
Mo3 O16 1.786(4) . ?
Mo3 O9 1.856(4) . ?
Mo3 O10 1.871(4) . ?
Mo3 N11B 2.284(5) . ?
Mo3 O5 2.403(4) . ?
Mo4 O26 1.706(4) . ?
Mo4 O2 1.727(4) . ?
Mo4 O11 1.925(4) . ?
Mo4 O10 1.948(4) . ?
Mo4 O17 2.245(4) . ?
Mo4 O5 2.311(4) . ?
Mo5 O27 1.699(4) . ?
Mo5 O18 1.792(4) . ?
Mo5 O11 1.874(4) . ?
Mo5 O12 1.878(5) . ?
Mo5 N11C 2.280(5) . ?
Mo5 O6 2.385(4) . ?
Mo6 O28 1.708(5) . ?
Mo6 O3 1.712(5) . ?
Mo6 O13 1.918(4) . ?
Mo6 O12 1.966(4) . ?
Mo6 O19 2.236(4) . ?
Mo6 O6 2.332(4) . ?
Mo7 O29 1.692(4) . ?
Mo7 O15 1.785(4) . ?
Mo7 O20 1.857(4) . ?
Mo7 O22 2.003(4) . ?
Mo7 O14 2.064(4) . ?
Mo7 O7 2.421(4) . ?
Mo8 O30 1.702(4) . ?
Mo8 O17 1.762(4) . ?
Mo8 O21 1.795(5) . ?
Mo8 O20 2.042(4) . ?
Mo8 O16 2.083(4) . ?
Mo8 O7 2.423(4) . ?
Mo9 O31 1.708(4) . ?
Mo9 O19 1.769(4) . ?
Mo9 O22 1.819(4) . ?
Mo9 O21 2.063(5) . ?
Mo9 O18 2.069(4) . ?
Mo9 O7 2.438(4) . ?
Mo11 O123 1.692(4) . ?
Mo11 O114 1.798(4) . ?
Mo11 O113 1.837(5) . ?
Mo11 O108 1.885(5) . ?
Mo11 N21A 2.302(5) . ?
Mo11 O104 2.431(4) . ?
Mo12 O124 1.694(5) . ?
Mo12 O101 1.731(4) . ?
Mo12 O109 1.919(4) . ?
Mo12 O108 1.958(4) . ?
Mo12 O115 2.248(4) . ?
Mo12 O104 2.355(4) . ?
Mo13 O125 1.700(4) . ?
Mo13 O116 1.794(4) . ?
Mo13 O109 1.844(4) . ?
Mo13 O110 1.897(4) . ?
Mo13 N21B 2.268(5) . ?
Mo13 O105 2.382(4) . ?
Mo14 O126 1.709(4) . ?
Mo14 O102 1.728(4) . ?
Mo14 O111 1.917(4) . ?
Mo14 O110 1.946(4) . ?
Mo14 O117 2.224(4) . ?
Mo14 O105 2.329(4) . ?
Mo15 O127 1.697(5) . ?
Mo15 O118 1.788(4) . ?
Mo15 O111 1.861(4) . ?
Mo15 O112 1.889(5) . ?
Mo15 N21C 2.298(5) . ?
Mo15 O106 2.363(4) . ?
Mo16 O128 1.695(5) . ?
Mo16 O103 1.726(5) . ?
Mo16 O113 1.921(5) . ?
Mo16 O112 1.954(5) . ?
Mo16 O119 2.223(4) . ?
Mo16 O106 2.355(4) . ?
Mo17 O129 1.701(4) . ?
Mo17 O115 1.777(5) . ?
Mo17 O120 1.826(4) . ?
Mo17 O122 2.045(5) . ?
Mo17 O114 2.082(4) . ?
Mo17 O107 2.422(4) . ?
Mo18 O130 1.706(4) . ?
Mo18 O117 1.774(4) . ?
Mo18 O121 1.805(5) . ?
Mo18 O120 2.059(4) . ?
Mo18 O116 2.065(4) . ?
Mo18 O107 2.433(4) . ?
Mo19 O131 1.700(5) . ?
Mo19 O119 1.783(4) . ?
Mo19 O122 1.820(5) . ?
Mo19 O121 2.043(4) . ?
Mo19 O118 2.090(4) . ?
Mo19 O107 2.454(4) . ?
C1A N3A 1.334(8) . ?
C1A N1A 1.346(8) . ?
C1A N12A 1.383(7) . ?
N1A C2A 1.330(7) . ?
C2A N2A 1.337(8) . ?
C2A N22A 1.407(7) . ?
N2A C3A 1.331(8) . ?
C3A N3A 1.335(7) . ?
C3A N32A 1.384(8) . ?
C11A N11A 1.297(8) . ?
C11A N12A 1.381(7) . ?
C11A H11A 0.9500 . ?
N11A C12A 1.402(9) . ?
C12A C13A 1.354(9) . ?
C12A H12A 0.9500 . ?
C13A N12A 1.395(8) . ?
C13A H13A 0.9500 . ?
C21A N21A 1.327(8) . ?
C21A N22A 1.348(7) . ?
C21A H21A 0.9500 . ?
N21A C22A 1.392(8) . ?
C22A C23A 1.362(9) . ?
C22A H22A 0.9500 . ?
C23A N22A 1.408(8) . ?
C23A H23A 0.9500 . ?
C31A C32X 1.311(10) . ?
C31A N31A 1.311(10) . ?
C31A N32A 1.398(8) . ?
C31A H31A 0.9500 . ?
N31A C32A 1.399(11) . ?
C32A C33A 1.328(10) . ?
C32A H32A 0.9500 . ?
C32X N31X 1.399(11) . ?
C32X H32X 0.9500 . ?
N31X C33A 1.328(10) . ?
C33A N32A 1.395(8) . ?
C33A H33A 0.9500 . ?
C1B N1B 1.328(8) . ?
C1B N3B 1.335(8) . ?
C1B N12B 1.405(8) . ?
N1B C2B 1.336(8) . ?
C2B N2B 1.338(8) . ?
C2B N22B 1.407(7) . ?
N2B C3B 1.331(8) . ?
C3B N32B 1.349(8) . ?
C3B N3B 1.351(8) . ?
C11B N11B 1.314(8) . ?
C11B N12B 1.355(7) . ?
C11B H11B 0.9500 . ?
N11B C12B 1.384(9) . ?
C12B C13B 1.353(10) . ?
C12B H12B 0.9500 . ?
C13B N12B 1.369(9) . ?
C13B H13B 0.9500 . ?
C21B N21B 1.305(7) . ?
C21B N22B 1.355(7) . ?
C21B H21B 0.9500 . ?
N21B C22B 1.377(9) . ?
C22B C23B 1.339(9) . ?
C22B H22B 0.9500 . ?
C23B N22B 1.396(9) . ?
C23B H23B 0.9500 . ?
C31B C32Y 1.352(12) . ?
C31B N31B 1.352(12) . ?
C31B N32B 1.440(11) . ?
C31B H31B 0.9500 . ?
N31B C32B 1.406(13) . ?
C32B C33B 1.354(13) . ?
C32B H32B 0.9500 . ?
C32Y N31Y 1.406(13) . ?
C32Y H32Y 0.9500 . ?
N31Y C33B 1.354(13) . ?
C33B N32B 1.442(11) . ?
C33B H33B 0.9500 . ?
C1C N3C 1.310(8) . ?
C1C N1C 1.332(8) . ?
C1C N12C 1.387(7) . ?
N1C C2C 1.327(7) . ?
C2C N2C 1.326(8) . ?
C2C N22C 1.391(8) . ?
N2C C3C 1.338(8) . ?
C3C N3C 1.336(8) . ?
C3C N32C 1.390(8) . ?
C11C N11C 1.315(8) . ?
C11C N12C 1.373(8) . ?
C11C H11C 0.9500 . ?
N11C C12C 1.368(9) . ?
C12C C13C 1.353(9) . ?
C12C H12C 0.9500 . ?
C13C N12C 1.389(8) . ?
C13C H13C 0.9500 . ?
C21C N21C 1.301(8) . ?
C21C N22C 1.366(8) . ?
C21C H21C 0.9500 . ?
N21C C22C 1.392(9) . ?
C22C C23C 1.345(9) . ?
C22C H22C 0.9500 . ?
C23C N22C 1.396(8) . ?
C23C H23C 0.9500 . ?
C31C C32Z 1.345(9) . ?
C31C N31C 1.345(9) . ?
C31C N32C 1.382(8) . ?
C31C H31C 0.9500 . ?
N31C C32C 1.400(9) . ?
C32C C33C 1.295(9) . ?
C32C H32C 0.9500 . ?
C32Z N31Z 1.400(9) . ?
C32Z H32Z 0.9500 . ?
N31Z C33C 1.295(9) . ?
C33C N32C 1.399(8) . ?
C33C H33C 0.9500 . ?
N1 C121 1.506(11) . ?
N1 C131 1.518(10) . ?
N1 C111 1.521(8) . ?
N1 C141 1.536(9) . ?
C111 C112 1.519(11) . ?
C111 H11D 0.9900 . ?
C111 H11E 0.9900 . ?
C112 C113 1.486(10) . ?
C112 H11F 0.9900 . ?
C112 H11G 0.9900 . ?
C113 C114 1.507(11) . ?
C113 H11H 0.9900 . ?
C113 H11I 0.9900 . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?
C121 C122 1.522(12) . ?
C121 H12D 0.9900 . ?
C121 H12E 0.9900 . ?
C122 C123 1.520(13) . ?
C122 H12F 0.9900 . ?
C122 H12G 0.9900 . ?
C123 C124 1.504(16) . ?
C123 H12H 0.9900 . ?
C123 H12I 0.9900 . ?
C124 H12J 0.9800 . ?
C124 H12K 0.9800 . ?
C124 H12L 0.9800 . ?
C131 C132 1.504(11) . ?
C131 H13D 0.9900 . ?
C131 H13E 0.9900 . ?
C132 C133 1.509(16) . ?
C132 H13F 0.9900 . ?
C132 H13G 0.9900 . ?
C133 C134 1.56(2) . ?
C133 H13H 0.9900 . ?
C133 H13I 0.9900 . ?
C134 H13J 0.9800 . ?
C134 H13K 0.9800 . ?
C134 H13L 0.9800 . ?
C141 C142 1.531(17) . ?
C141 H14A 0.9900 . ?
C141 H14B 0.9900 . ?
C142 C143 1.515(13) . ?
C142 H14C 0.9900 . ?
C142 H14D 0.9900 . ?
C143 C144 1.532(19) . ?
C143 H14E 0.9900 . ?
C143 H14F 0.9900 . ?
C144 H14G 0.9800 . ?
C144 H14H 0.9800 . ?
C144 H14I 0.9800 . ?
N2 C221 1.517(11) . ?
N2 C231 1.538(13) . ?
N2 C241 1.541(11) . ?
N2 C211 1.541(10) . ?
C211 C212 1.495(11) . ?
C211 H21D 0.9900 . ?
C211 H21E 0.9900 . ?
C212 C213 1.511(12) . ?
C212 H21F 0.9900 . ?
C212 H21G 0.9900 . ?
C213 C214 1.503(12) . ?
C213 H21H 0.9900 . ?
C213 H21I 0.9900 . ?
C214 H21J 0.9800 . ?
C214 H21K 0.9800 . ?
C214 H21L 0.9800 . ?
C221 C222 1.500(12) . ?
C221 H22D 0.9900 . ?
C221 H22E 0.9900 . ?
C222 C223 1.513(14) . ?
C222 H22F 0.9900 . ?
C222 H22G 0.9900 . ?
C223 C224 1.505(14) . ?
C223 H22H 0.9900 . ?
C223 H22I 0.9900 . ?
C224 H22J 0.9800 . ?
C224 H22K 0.9800 . ?
C224 H22L 0.9800 . ?
C231 C232 1.493(16) . ?
C231 H23D 0.9900 . ?
C231 H23E 0.9900 . ?
C232 C233 1.514(17) . ?
C232 H23F 0.9900 . ?
C232 H23G 0.9900 . ?
C233 C234 1.53(2) . ?
C233 H23H 0.9900 . ?
C233 H23I 0.9900 . ?
C234 H23J 0.9800 . ?
C234 H23K 0.9800 . ?
C234 H23L 0.9800 . ?
C241 C242 1.533(9) . ?
C241 H24A 0.9900 . ?
C241 H24B 0.9900 . ?
C242 C243 1.554(9) . ?
C242 H24C 0.9900 . ?
C242 H24D 0.9900 . ?
C243 C244 1.538(9) . ?
C243 H24E 0.9900 . ?
C243 H24F 0.9900 . ?
C244 H24G 0.9800 . ?
C244 H24H 0.9800 . ?
C244 H24I 0.9800 . ?
N3 C321 1.487(12) . ?
N3 C331 1.495(10) . ?
N3 C311 1.497(10) . ?
N3 C341 1.502(11) . ?
C311 C312 1.543(9) . ?
C311 C315 1.545(9) . ?
C311 H31D 0.9900 . ?
C311 H31E 0.9900 . ?
C311 H31F 0.9900 . ?
C311 H31G 0.9900 . ?
C312 C313 1.536(9) . ?
C312 H31H 0.9900 . ?
C312 H31I 0.9900 . ?
C313 C314 1.530(10) . ?
C313 H31J 0.9900 . ?
C313 H31K 0.9900 . ?
C314 H31L 0.9800 . ?
C314 H31M 0.9800 . ?
C314 H31N 0.9800 . ?
C315 C316 1.530(9) . ?
C315 H31O 0.9900 . ?
C315 H31P 0.9900 . ?
C316 C317 1.534(9) . ?
C316 H31Q 0.9900 . ?
C316 H31R 0.9900 . ?
C317 H31S 0.9800 . ?
C317 H31T 0.9800 . ?
C317 H31U 0.9800 . ?
C321 C322 1.527(16) . ?
C321 H32D 0.9900 . ?
C321 H32E 0.9900 . ?
C322 C323 1.513(17) . ?
C322 H32F 0.9900 . ?
C322 H32G 0.9900 . ?
C323 C324 1.536(9) . ?
C323 H32H 0.9900 . ?
C323 H32I 0.9900 . ?
C324 H32J 0.9800 . ?
C324 H32K 0.9800 . ?
C324 H32L 0.9800 . ?
C333 C334 1.532(9) . ?
C333 C332 1.536(8) . ?
C333 H33D 0.9900 . ?
C333 H33E 0.9900 . ?
C334 H33F 0.9800 . ?
C334 H33G 0.9800 . ?
C334 H33H 0.9800 . ?
C331 C332 1.541(8) . ?
C331 H33I 0.9900 . ?
C331 H33J 0.9900 . ?
C332 H33K 0.9900 . ?
C332 H33L 0.9900 . ?
C341 C342 1.525(8) . ?
C341 H34A 0.9900 . ?
C341 H34B 0.9900 . ?
C342 C343 1.555(9) . ?
C342 H34C 0.9900 . ?
C342 H34D 0.9900 . ?
C343 C344 1.570(9) . ?
C343 H34E 0.9900 . ?
C343 H34F 0.9900 . ?
C344 H34G 0.9800 . ?
C344 H34H 0.9800 . ?
C344 H34I 0.9800 . ?
N4 C411 1.487(12) . ?
N4 C431 1.508(12) . ?
N4 C441 1.521(11) . ?
N4 C421 1.548(12) . ?
C411 C412 1.543(8) . ?
C411 H41A 0.9900 . ?
C411 H41B 0.9900 . ?
C412 C413 1.522(9) . ?
C412 H41C 0.9900 . ?
C412 H41D 0.9900 . ?
C413 C414 1.538(9) . ?
C413 H41E 0.9900 . ?
C413 H41F 0.9900 . ?
C414 H41G 0.9800 . ?
C414 H41H 0.9800 . ?
C414 H41I 0.9800 . ?
C421 C422 1.521(14) . ?
C421 H42A 0.9900 . ?
C421 H42B 0.9900 . ?
C422 C423 1.448(17) . ?
C422 H42C 0.9900 . ?
C422 H42D 0.9900 . ?
C423 C424 1.532(9) . ?
C423 H42E 0.9900 . ?
C423 H42F 0.9900 . ?
C424 H42G 0.9800 . ?
C424 H42H 0.9800 . ?
C424 H42I 0.9800 . ?
C431 C432 1.529(8) . ?
C431 H43A 0.9900 . ?
C431 H43B 0.9900 . ?
C432 C433 1.527(9) . ?
C432 H43C 0.9900 . ?
C432 H43D 0.9900 . ?
C433 C434 1.543(9) . ?
C433 H43E 0.9900 . ?
C433 H43F 0.9900 . ?
C434 H43G 0.9800 . ?
C434 H43H 0.9800 . ?
C434 H43I 0.9800 . ?
C441 C442 1.523(14) . ?
C441 H44A 0.9900 . ?
C441 H44B 0.9900 . ?
C442 C443 1.505(17) . ?
C442 H44C 0.9900 . ?
C442 H44D 0.9900 . ?
C443 C444 1.493(18) . ?
C443 H44E 0.9900 . ?
C443 H44F 0.9900 . ?
C444 H44G 0.9800 . ?
C444 H44H 0.9800 . ?
C444 H44I 0.9800 . ?
N5 C541 1.461(12) . ?
N5 C531 1.477(12) . ?
N5 C511 1.490(12) . ?
N5 C521 1.558(13) . ?
C511 C512 1.574(8) . ?
C511 H51A 0.9900 . ?
C511 H51B 0.9900 . ?
C512 C513 1.518(9) . ?
C512 H51C 0.9900 . ?
C512 H51D 0.9900 . ?
C513 C514 1.506(9) . ?
C513 H51E 0.9900 . ?
C513 H51F 0.9900 . ?
C514 H51G 0.9800 . ?
C514 H51H 0.9800 . ?
C514 H51I 0.9800 . ?
C521 C522 1.584(17) . ?
C521 H52A 0.9900 . ?
C521 H52B 0.9900 . ?
C522 C523 1.483(17) . ?
C522 H52C 0.9900 . ?
C522 H52D 0.9900 . ?
C523 C524 1.517(19) . ?
C523 H52E 0.9900 . ?
C523 H52F 0.9900 . ?
C524 H52G 0.9800 . ?
C524 H52H 0.9800 . ?
C524 H52I 0.9800 . ?
C531 C532 1.536(8) . ?
C531 H53A 0.9900 . ?
C531 H53B 0.9900 . ?
C532 C533 1.549(8) . ?
C532 H53C 0.9900 . ?
C532 H53D 0.9900 . ?
C533 C534 1.558(9) . ?
C533 H53E 0.9900 . ?
C533 H53F 0.9900 . ?
C534 H53G 0.9800 . ?
C534 H53H 0.9800 . ?
C534 H53I 0.9800 . ?
C541 C542 1.528(8) . ?
C541 H54A 0.9900 . ?
C541 H54B 0.9900 . ?
C542 C543 1.547(9) . ?
C542 H54C 0.9900 . ?
C542 H54D 0.9900 . ?
C543 C544 1.515(9) . ?
C543 H54E 0.9900 . ?
C543 H54F 0.9900 . ?
C544 H54G 0.9800 . ?
C544 H54H 0.9800 . ?
C544 H54I 0.9800 . ?
C1K C2K 1.511(8) . ?
C1K Cl1K 1.759(9) . ?
C1K H1K1 0.9900 . ?
C1K H1K2 0.9900 . ?
C2K Cl2K 1.767(11) . ?
C2K H2K1 0.9900 . ?
C2K H2K2 0.9900 . ?
C3L C4L 1.542(10) . ?
C3L Cl3L 1.77(2) . ?
C3L H3L1 0.9900 . ?
C3L H3L2 0.9900 . ?
C4L Cl4L 1.799(10) . ?
C4L H4L1 0.9900 . ?
C4L H4L2 0.9900 . ?
C5M C5M 1.535(10) 2_566 ?
C5M Cl5M 1.748(19) . ?
C5M H5M1 0.9900 . ?
C5M H5M2 0.9900 . ?

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
O4 P1 O5 109.8(2) . . ?
O4 P1 O6 110.0(2) . . ?
O5 P1 O6 109.9(2) . . ?
O4 P1 O7 109.0(2) . . ?
O5 P1 O7 108.9(2) . . ?
O6 P1 O7 109.2(2) . . ?
O104 P2 O106 110.7(2) . . ?
O104 P2 O105 109.8(2) . . ?
O106 P2 O105 110.1(2) . . ?
O104 P2 O107 109.2(2) . . ?
O106 P2 O107 108.9(2) . . ?
O105 P2 O107 108.2(2) . . ?
O23 Mo1 O14 103.1(2) . . ?
O23 Mo1 O13 103.8(2) . . ?
O14 Mo1 O13 98.25(19) . . ?
O23 Mo1 O8 101.8(2) . . ?
O14 Mo1 O8 96.84(19) . . ?
O13 Mo1 O8 146.32(19) . . ?
O23 Mo1 N11A 87.4(2) . . ?
O14 Mo1 N11A 169.47(18) . . ?
O13 Mo1 N11A 78.38(19) . . ?
O8 Mo1 N11A 81.33(19) . . ?
O23 Mo1 O4 168.38(18) . . ?
O14 Mo1 O4 85.75(15) . . ?
O13 Mo1 O4 82.04(17) . . ?
O8 Mo1 O4 69.25(16) . . ?
N11A Mo1 O4 83.90(16) . . ?
O24 Mo2 O1 103.0(2) . . ?
O24 Mo2 O9 100.3(2) . . ?
O1 Mo2 O9 96.13(19) . . ?
O24 Mo2 O8 98.5(2) . . ?
O1 Mo2 O8 98.26(19) . . ?
O9 Mo2 O8 153.13(17) . . ?
O24 Mo2 O15 88.96(19) . . ?
O1 Mo2 O15 167.57(18) . . ?
O9 Mo2 O15 78.16(16) . . ?
O8 Mo2 O15 83.09(16) . . ?
O24 Mo2 O4 163.39(19) . . ?
O1 Mo2 O4 91.54(18) . . ?
O9 Mo2 O4 85.90(16) . . ?
O8 Mo2 O4 71.18(16) . . ?
O15 Mo2 O4 77.14(15) . . ?
O25 Mo3 O16 104.7(2) . . ?
O25 Mo3 O9 101.9(2) . . ?
O16 Mo3 O9 97.14(19) . . ?
O25 Mo3 O10 101.2(2) . . ?
O16 Mo3 O10 95.59(19) . . ?
O9 Mo3 O10 149.75(18) . . ?
O25 Mo3 N11B 87.3(2) . . ?
O16 Mo3 N11B 168.0(2) . . ?
O9 Mo3 N11B 79.72(18) . . ?
O10 Mo3 N11B 82.14(18) . . ?
O25 Mo3 O5 166.16(18) . . ?
O16 Mo3 O5 88.23(17) . . ?
O9 Mo3 O5 80.82(16) . . ?
O10 Mo3 O5 72.27(16) . . ?
N11B Mo3 O5 79.82(17) . . ?
O26 Mo4 O2 103.2(2) . . ?
O26 Mo4 O11 100.2(2) . . ?
O2 Mo4 O11 97.7(2) . . ?
O26 Mo4 O10 96.6(2) . . ?
O2 Mo4 O10 96.45(19) . . ?
O11 Mo4 O10 154.95(18) . . ?
O26 Mo4 O17 91.66(18) . . ?
O2 Mo4 O17 165.01(17) . . ?
O11 Mo4 O17 81.28(17) . . ?
O10 Mo4 O17 79.75(17) . . ?
O26 Mo4 O5 164.64(19) . . ?
O2 Mo4 O5 89.56(17) . . ?
O11 Mo4 O5 86.29(16) . . ?
O10 Mo4 O5 73.22(16) . . ?
O17 Mo4 O5 75.46(14) . . ?
O27 Mo5 O18 102.8(2) . . ?
O27 Mo5 O11 102.3(2) . . ?
O18 Mo5 O11 99.3(2) . . ?
O27 Mo5 O12 100.7(2) . . ?
O18 Mo5 O12 95.5(2) . . ?
O11 Mo5 O12 149.02(18) . . ?
O27 Mo5 N11C 90.4(2) . . ?
O18 Mo5 N11C 166.31(19) . . ?
O11 Mo5 N11C 81.1(2) . . ?
O12 Mo5 N11C 78.3(2) . . ?
O27 Mo5 O6 170.00(19) . . ?
O18 Mo5 O6 85.95(16) . . ?
O11 Mo5 O6 80.73(16) . . ?
O12 Mo5 O6 73.35(16) . . ?
N11C Mo5 O6 80.59(16) . . ?
O28 Mo6 O3 103.7(2) . . ?
O28 Mo6 O13 99.5(2) . . ?
O3 Mo6 O13 98.6(2) . . ?
O28 Mo6 O12 96.4(2) . . ?
O3 Mo6 O12 99.3(2) . . ?
O13 Mo6 O12 152.35(19) . . ?
O28 Mo6 O19 93.1(2) . . ?
O3 Mo6 O19 163.2(2) . . ?
O13 Mo6 O19 78.93(17) . . ?
O12 Mo6 O19 77.80(17) . . ?
O28 Mo6 O6 166.33(19) . . ?
O3 Mo6 O6 87.01(19) . . ?
O13 Mo6 O6 87.01(17) . . ?
O12 Mo6 O6 73.15(16) . . ?
O19 Mo6 O6 76.31(15) . . ?
O29 Mo7 O15 104.3(2) . . ?
O29 Mo7 O20 101.4(2) . . ?
O15 Mo7 O20 101.15(19) . . ?
O29 Mo7 O22 99.8(2) . . ?
O15 Mo7 O22 150.7(2) . . ?
O20 Mo7 O22 90.1(2) . . ?
O29 Mo7 O14 99.9(2) . . ?
O15 Mo7 O14 83.53(18) . . ?
O20 Mo7 O14 156.23(17) . . ?
O22 Mo7 O14 75.99(19) . . ?
O29 Mo7 O7 168.81(18) . . ?
O15 Mo7 O7 86.72(16) . . ?
O20 Mo7 O7 74.11(16) . . ?
O22 Mo7 O7 70.33(15) . . ?
O14 Mo7 O7 83.00(14) . . ?
O30 Mo8 O17 103.5(2) . . ?
O30 Mo8 O21 102.2(2) . . ?
O17 Mo8 O21 102.1(2) . . ?
O30 Mo8 O20 99.5(2) . . ?
O17 Mo8 O20 152.79(17) . . ?
O21 Mo8 O20 86.78(18) . . ?
O30 Mo8 O16 97.5(2) . . ?
O17 Mo8 O16 85.20(18) . . ?
O21 Mo8 O16 156.60(17) . . ?
O20 Mo8 O16 77.60(17) . . ?
O30 Mo8 O7 170.46(18) . . ?
O17 Mo8 O7 86.02(17) . . ?
O21 Mo8 O7 75.58(16) . . ?
O20 Mo8 O7 71.18(15) . . ?
O16 Mo8 O7 82.89(15) . . ?
O31 Mo9 O19 104.0(2) . . ?
O31 Mo9 O22 104.1(2) . . ?
O19 Mo9 O22 98.2(2) . . ?
O31 Mo9 O21 97.4(2) . . ?
O19 Mo9 O21 154.71(19) . . ?
O22 Mo9 O21 89.4(2) . . ?
O31 Mo9 O18 100.3(2) . . ?
O19 Mo9 O18 85.81(19) . . ?
O22 Mo9 O18 153.44(18) . . ?
O21 Mo9 O18 77.13(17) . . ?
O31 Mo9 O7 167.78(19) . . ?
O19 Mo9 O7 88.21(17) . . ?
O22 Mo9 O7 72.67(16) . . ?
O21 Mo9 O7 71.01(16) . . ?
O18 Mo9 O7 81.28(15) . . ?
O123 Mo11 O114 102.8(2) . . ?
O123 Mo11 O113 103.7(2) . . ?
O114 Mo11 O113 97.9(2) . . ?
O123 Mo11 O108 100.7(2) . . ?
O114 Mo11 O108 96.7(2) . . ?
O113 Mo11 O108 147.91(19) . . ?
O123 Mo11 N21A 88.5(2) . . ?
O114 Mo11 N21A 168.65(18) . . ?
O113 Mo11 N21A 77.89(19) . . ?
O108 Mo11 N21A 82.30(19) . . ?
O123 Mo11 O104 168.4(2) . . ?
O114 Mo11 O104 85.69(16) . . ?
O113 Mo11 O104 82.68(17) . . ?
O108 Mo11 O104 70.08(16) . . ?
N21A Mo11 O104 83.34(15) . . ?
O124 Mo12 O101 103.1(2) . . ?
O124 Mo12 O109 102.1(2) . . ?
O101 Mo12 O109 96.53(19) . . ?
O124 Mo12 O108 97.9(2) . . ?
O101 Mo12 O108 98.45(19) . . ?
O109 Mo12 O108 151.52(19) . . ?
O124 Mo12 O115 90.1(2) . . ?
O101 Mo12 O115 166.65(18) . . ?
O109 Mo12 O115 78.14(16) . . ?
O108 Mo12 O115 81.81(17) . . ?
O124 Mo12 O104 163.4(2) . . ?
O101 Mo12 O104 90.80(18) . . ?
O109 Mo12 O104 85.00(17) . . ?
O108 Mo12 O104 70.75(16) . . ?
O115 Mo12 O104 76.63(15) . . ?
O125 Mo13 O116 103.9(2) . . ?
O125 Mo13 O109 102.5(2) . . ?
O116 Mo13 O109 97.15(19) . . ?
O125 Mo13 O110 99.8(2) . . ?
O116 Mo13 O110 94.49(19) . . ?
O109 Mo13 O110 151.49(19) . . ?
O125 Mo13 N21B 88.4(2) . . ?
O116 Mo13 N21B 167.6(2) . . ?
O109 Mo13 N21B 80.83(19) . . ?
O110 Mo13 N21B 82.26(18) . . ?
O125 Mo13 O105 166.65(18) . . ?
O116 Mo13 O105 87.72(17) . . ?
O109 Mo13 O105 82.13(17) . . ?
O110 Mo13 O105 72.40(16) . . ?
N21B Mo13 O105 79.93(17) . . ?
O126 Mo14 O102 104.0(2) . . ?
O126 Mo14 O111 100.0(2) . . ?
O102 Mo14 O111 97.52(19) . . ?
O126 Mo14 O110 97.3(2) . . ?
O102 Mo14 O110 96.69(19) . . ?
O111 Mo14 O110 154.21(17) . . ?
O126 Mo14 O117 91.10(18) . . ?
O102 Mo14 O117 164.83(17) . . ?
O111 Mo14 O117 80.91(17) . . ?
O110 Mo14 O117 79.75(16) . . ?
O126 Mo14 O105 164.39(18) . . ?
O102 Mo14 O105 89.41(17) . . ?
O111 Mo14 O105 85.87(16) . . ?
O110 Mo14 O105 72.86(16) . . ?
O117 Mo14 O105 75.44(14) . . ?
O127 Mo15 O118 103.8(2) . . ?
O127 Mo15 O111 102.8(2) . . ?
O118 Mo15 O111 99.62(19) . . ?
O127 Mo15 O112 99.0(2) . . ?
O118 Mo15 O112 95.19(19) . . ?
O111 Mo15 O112 149.80(19) . . ?
O127 Mo15 N21C 88.9(2) . . ?
O118 Mo15 N21C 166.74(19) . . ?
O111 Mo15 N21C 80.97(19) . . ?
O112 Mo15 N21C 78.77(19) . . ?
O127 Mo15 O106 167.98(19) . . ?
O118 Mo15 O106 86.25(16) . . ?
O111 Mo15 O106 81.69(17) . . ?
O112 Mo15 O106 73.14(17) . . ?
N21C Mo15 O106 80.71(17) . . ?
O128 Mo16 O103 103.8(3) . . ?
O128 Mo16 O113 101.4(2) . . ?
O103 Mo16 O113 97.5(2) . . ?
O128 Mo16 O112 96.3(2) . . ?
O103 Mo16 O112 98.4(2) . . ?
O113 Mo16 O112 152.64(19) . . ?
O128 Mo16 O119 93.4(2) . . ?
O103 Mo16 O119 162.8(2) . . ?
O113 Mo16 O119 79.02(18) . . ?
O112 Mo16 O119 79.21(17) . . ?
O128 Mo16 O106 165.2(2) . . ?
O103 Mo16 O106 87.5(2) . . ?
O113 Mo16 O106 86.39(17) . . ?
O112 Mo16 O106 72.27(17) . . ?
O119 Mo16 O106 75.57(15) . . ?
O129 Mo17 O115 104.0(2) . . ?
O129 Mo17 O120 101.7(2) . . ?
O115 Mo17 O120 102.3(2) . . ?
O129 Mo17 O122 97.4(2) . . ?
O115 Mo17 O122 153.64(18) . . ?
O120 Mo17 O122 87.99(19) . . ?
O129 Mo17 O114 99.79(19) . . ?
O115 Mo17 O114 83.31(18) . . ?
O120 Mo17 O114 155.62(18) . . ?
O122 Mo17 O114 77.96(18) . . ?
O129 Mo17 O107 168.6(2) . . ?
O115 Mo17 O107 87.43(16) . . ?
O120 Mo17 O107 74.90(16) . . ?
O122 Mo17 O107 71.75(16) . . ?
O114 Mo17 O107 81.77(14) . . ?
O130 Mo18 O117 105.64(19) . . ?
O130 Mo18 O121 103.3(2) . . ?
O117 Mo18 O121 100.7(2) . . ?
O130 Mo18 O120 97.52(18) . . ?
O117 Mo18 O120 152.72(17) . . ?
O121 Mo18 O120 87.49(19) . . ?
O130 Mo18 O116 97.5(2) . . ?
O117 Mo18 O116 85.50(18) . . ?
O121 Mo18 O116 155.71(18) . . ?
O120 Mo18 O116 77.28(17) . . ?
O130 Mo18 O107 168.40(17) . . ?
O117 Mo18 O107 85.91(16) . . ?
O121 Mo18 O107 75.07(17) . . ?
O120 Mo18 O107 71.01(14) . . ?
O116 Mo18 O107 82.06(15) . . ?
O131 Mo19 O119 104.4(2) . . ?
O131 Mo19 O122 103.0(2) . . ?
O119 Mo19 O122 101.2(2) . . ?
O131 Mo19 O121 98.3(2) . . ?
O119 Mo19 O121 152.7(2) . . ?
O122 Mo19 O121 88.09(19) . . ?
O131 Mo19 O118 99.6(2) . . ?
O119 Mo19 O118 84.47(18) . . ?
O122 Mo19 O118 154.44(19) . . ?
O121 Mo19 O118 76.84(17) . . ?
O131 Mo19 O107 168.78(19) . . ?
O119 Mo19 O107 86.77(17) . . ?
O122 Mo19 O107 74.51(16) . . ?
O121 Mo19 O107 70.89(16) . . ?
O118 Mo19 O107 81.04(15) . . ?
P1 O4 Mo2 129.2(2) . . ?
P1 O4 Mo1 124.5(2) . . ?
Mo2 O4 Mo1 91.33(13) . . ?
P1 O5 Mo4 129.9(2) . . ?
P1 O5 Mo3 124.8(2) . . ?
Mo4 O5 Mo3 90.71(14) . . ?
P1 O6 Mo6 129.5(2) . . ?
P1 O6 Mo5 125.6(2) . . ?
Mo6 O6 Mo5 90.95(15) . . ?
P1 O7 Mo7 126.3(2) . . ?
P1 O7 Mo8 125.5(2) . . ?
Mo7 O7 Mo8 90.61(14) . . ?
P1 O7 Mo9 124.4(2) . . ?
Mo7 O7 Mo9 89.49(13) . . ?
Mo8 O7 Mo9 89.19(12) . . ?
Mo1 O8 Mo2 125.3(2) . . ?
Mo3 O9 Mo2 162.1(3) . . ?
Mo3 O10 Mo4 122.9(2) . . ?
Mo5 O11 Mo4 158.1(2) . . ?
Mo5 O12 Mo6 122.1(2) . . ?
Mo1 O13 Mo6 160.6(3) . . ?
Mo1 O14 Mo7 142.6(2) . . ?
Mo7 O15 Mo2 149.3(2) . . ?
Mo3 O16 Mo8 138.4(2) . . ?
Mo8 O17 Mo4 150.6(2) . . ?
Mo5 O18 Mo9 139.0(2) . . ?
Mo9 O19 Mo6 149.3(2) . . ?
Mo7 O20 Mo8 124.0(2) . . ?
Mo8 O21 Mo9 124.2(2) . . ?
Mo9 O22 Mo7 126.9(2) . . ?
P2 O104 Mo12 129.7(2) . . ?
P2 O104 Mo11 124.3(2) . . ?
Mo12 O104 Mo11 91.14(13) . . ?
P2 O105 Mo14 129.7(2) . . ?
P2 O105 Mo13 124.7(2) . . ?
Mo14 O105 Mo13 91.36(14) . . ?
P2 O106 Mo16 129.2(2) . . ?
P2 O106 Mo15 126.1(2) . . ?
Mo16 O106 Mo15 91.23(15) . . ?
P2 O107 Mo17 126.6(2) . . ?
P2 O107 Mo18 125.8(2) . . ?
Mo17 O107 Mo18 89.97(12) . . ?
P2 O107 Mo19 124.9(2) . . ?
Mo17 O107 Mo19 89.13(12) . . ?
Mo18 O107 Mo19 88.77(12) . . ?
Mo11 O108 Mo12 125.5(2) . . ?
Mo13 O109 Mo12 162.1(3) . . ?
Mo13 O110 Mo14 122.6(2) . . ?
Mo15 O111 Mo14 158.8(2) . . ?
Mo15 O112 Mo16 122.6(2) . . ?
Mo11 O113 Mo16 160.7(3) . . ?
Mo11 O114 Mo17 142.1(2) . . ?
Mo17 O115 Mo12 150.0(2) . . ?
Mo13 O116 Mo18 139.1(2) . . ?
Mo18 O117 Mo14 150.7(2) . . ?
Mo15 O118 Mo19 140.0(2) . . ?
Mo19 O119 Mo16 150.8(2) . . ?
Mo17 O120 Mo18 124.0(2) . . ?
Mo18 O121 Mo19 125.2(2) . . ?
Mo19 O122 Mo17 124.5(2) . . ?
N3A C1A N1A 127.3(5) . . ?
N3A C1A N12A 115.8(5) . . ?
N1A C1A N12A 116.8(5) . . ?
C2A N1A C1A 111.7(5) . . ?
N1A C2A N2A 128.2(5) . . ?
N1A C2A N22A 117.1(5) . . ?
N2A C2A N22A 114.7(5) . . ?
C3A N2A C2A 112.7(5) . . ?
N2A C3A N3A 126.9(6) . . ?
N2A C3A N32A 116.6(5) . . ?
N3A C3A N32A 116.4(5) . . ?
C1A N3A C3A 113.1(5) . . ?
N11A C11A N12A 109.8(5) . . ?
N11A C11A H11A 125.1 . . ?
N12A C11A H11A 125.1 . . ?
C11A N11A C12A 107.7(5) . . ?
C11A N11A Mo1 128.4(4) . . ?
C12A N11A Mo1 123.8(4) . . ?
C13A C12A N11A 109.2(6) . . ?
C13A C12A H12A 125.4 . . ?
N11A C12A H12A 125.4 . . ?
C12A C13A N12A 105.7(6) . . ?
C12A C13A H13A 127.2 . . ?
N12A C13A H13A 127.2 . . ?
C11A N12A C1A 124.1(5) . . ?
C11A N12A C13A 107.7(5) . . ?
C1A N12A C13A 128.3(5) . . ?
N21A C21A N22A 110.1(6) . . ?
N21A C21A H21A 124.9 . . ?
N22A C21A H21A 124.9 . . ?
C21A N21A C22A 107.1(5) . . ?
C21A N21A Mo11 127.3(4) . . ?
C22A N21A Mo11 125.5(4) . . ?
C23A C22A N21A 109.3(6) . . ?
C23A C22A H22A 125.4 . . ?
N21A C22A H22A 125.4 . . ?
C22A C23A N22A 105.3(5) . . ?
C22A C23A H23A 127.4 . . ?
N22A C23A H23A 127.4 . . ?
C21A N22A C2A 125.3(5) . . ?
C21A N22A C23A 108.2(5) . . ?
C2A N22A C23A 126.2(5) . . ?
C32X C31A N32A 109.6(6) . . ?
N31A C31A N32A 109.6(6) . . ?
N31A C31A H31A 125.2 . . ?
N32A C31A H31A 125.2 . . ?
C31A N31A C32A 106.7(7) . . ?
C33A C32A N31A 110.5(6) . . ?
C33A C32A H32A 124.8 . . ?
N31A C32A H32A 124.8 . . ?
C31A C32X N31X 106.7(7) . . ?
C31A C32X H32X 126.7 . . ?
N31X C32X H32X 126.7 . . ?
C33A N31X C32X 110.5(6) . . ?
N31X C33A N32A 106.5(6) . . ?
C32A C33A N32A 106.5(6) . . ?
C32A C33A H33A 126.7 . . ?
N32A C33A H33A 126.7 . . ?
C3A N32A C33A 127.0(5) . . ?
C3A N32A C31A 126.3(5) . . ?
C33A N32A C31A 106.7(5) . . ?
N1B C1B N3B 128.4(6) . . ?
N1B C1B N12B 114.8(6) . . ?
N3B C1B N12B 116.7(5) . . ?
C1B N1B C2B 111.7(5) . . ?
N1B C2B N2B 128.2(5) . . ?
N1B C2B N22B 114.9(5) . . ?
N2B C2B N22B 116.9(5) . . ?
C3B N2B C2B 112.7(5) . . ?
N2B C3B N32B 117.4(6) . . ?
N2B C3B N3B 126.7(6) . . ?
N32B C3B N3B 115.9(5) . . ?
C1B N3B C3B 112.4(5) . . ?
N11B C11B N12B 110.8(6) . . ?
N11B C11B H11B 124.6 . . ?
N12B C11B H11B 124.6 . . ?
C11B N11B C12B 105.4(5) . . ?
C11B N11B Mo3 128.2(4) . . ?
C12B N11B Mo3 126.2(4) . . ?
C13B C12B N11B 110.5(6) . . ?
C13B C12B H12B 124.8 . . ?
N11B C12B H12B 124.8 . . ?
C12B C13B N12B 105.2(6) . . ?
C12B C13B H13B 127.4 . . ?
N12B C13B H13B 127.4 . . ?
C11B N12B C13B 108.1(5) . . ?
C11B N12B C1B 125.9(6) . . ?
C13B N12B C1B 125.8(5) . . ?
N21B C21B N22B 111.0(5) . . ?
N21B C21B H21B 124.5 . . ?
N22B C21B H21B 124.5 . . ?
C21B N21B C22B 106.0(5) . . ?
C21B N21B Mo13 128.7(4) . . ?
C22B N21B Mo13 125.2(4) . . ?
C23B C22B N21B 110.9(6) . . ?
C23B C22B H22B 124.6 . . ?
N21B C22B H22B 124.6 . . ?
C22B C23B N22B 105.1(6) . . ?
C22B C23B H23B 127.5 . . ?
N22B C23B H23B 127.5 . . ?
C21B N22B C23B 107.0(5) . . ?
C21B N22B C2B 127.4(5) . . ?
C23B N22B C2B 125.6(5) . . ?
C32Y C31B N32B 110.0(9) . . ?
N31B C31B N32B 110.0(9) . . ?
N31B C31B H31B 125.0 . . ?
N32B C31B H31B 125.0 . . ?
C31B N31B C32B 107.3(8) . . ?
C33B C32B N31B 110.3(8) . . ?
C33B C32B H32B 124.9 . . ?
N31B C32B H32B 124.9 . . ?
C31B C32Y N31Y 107.3(8) . . ?
C31B C32Y H32Y 126.4 . . ?
N31Y C32Y H32Y 126.4 . . ?
C33B N31Y C32Y 110.3(8) . . ?
N31Y C33B N32B 108.0(9) . . ?
C32B C33B N32B 108.0(9) . . ?
C32B C33B H33B 126.0 . . ?
N32B C33B H33B 126.0 . . ?
C3B N32B C31B 126.7(6) . . ?
C3B N32B C33B 128.6(7) . . ?
C31B N32B C33B 104.4(7) . . ?
N3C C1C N1C 127.0(5) . . ?
N3C C1C N12C 116.6(6) . . ?
N1C C1C N12C 116.3(6) . . ?
C2C N1C C1C 113.3(5) . . ?
N2C C2C N1C 126.6(6) . . ?
N2C C2C N22C 116.1(5) . . ?
N1C C2C N22C 117.2(5) . . ?
C2C N2C C3C 113.3(5) . . ?
N3C C3C N2C 126.0(6) . . ?
N3C C3C N32C 116.6(6) . . ?
N2C C3C N32C 117.4(5) . . ?
C1C N3C C3C 113.7(5) . . ?
N11C C11C N12C 109.1(6) . . ?
N11C C11C H11C 125.4 . . ?
N12C C11C H11C 125.4 . . ?
C11C N11C C12C 107.8(5) . . ?
C11C N11C Mo5 126.2(5) . . ?
C12C N11C Mo5 125.8(4) . . ?
C13C C12C N11C 109.8(6) . . ?
C13C C12C H12C 125.1 . . ?
N11C C12C H12C 125.1 . . ?
C12C C13C N12C 105.6(6) . . ?
C12C C13C H13C 127.2 . . ?
N12C C13C H13C 127.2 . . ?
C11C N12C C1C 124.6(6) . . ?
C11C N12C C13C 107.6(5) . . ?
C1C N12C C13C 127.7(5) . . ?
N21C C21C N22C 109.8(6) . . ?
N21C C21C H21C 125.1 . . ?
N22C C21C H21C 125.1 . . ?
C21C N21C C22C 107.0(5) . . ?
C21C N21C Mo15 128.5(4) . . ?
C22C N21C Mo15 124.3(4) . . ?
C23C C22C N21C 110.2(6) . . ?
C23C C22C H22C 124.9 . . ?
N21C C22C H22C 124.9 . . ?
C22C C23C N22C 104.8(6) . . ?
C22C C23C H23C 127.6 . . ?
N22C C23C H23C 127.6 . . ?
C21C N22C C2C 125.3(5) . . ?
C21C N22C C23C 108.2(5) . . ?
C2C N22C C23C 126.6(5) . . ?
C32Z C31C N32C 105.9(6) . . ?
N31C C31C N32C 105.9(6) . . ?
N31C C31C H31C 127.0 . . ?
N32C C31C H31C 127.0 . . ?
C31C N31C C32C 110.5(6) . . ?
C33C C32C N31C 106.1(6) . . ?
C33C C32C H32C 126.9 . . ?
N31C C32C H32C 126.9 . . ?
C31C C32Z N31Z 110.5(6) . . ?
C31C C32Z H32Z 124.7 . . ?
N31Z C32Z H32Z 124.7 . . ?
C33C N31Z C32Z 106.1(6) . . ?
N31Z C33C N32C 110.6(6) . . ?
C32C C33C N32C 110.6(6) . . ?
C32C C33C H33C 124.7 . . ?
N32C C33C H33C 124.7 . . ?
C31C N32C C3C 126.6(5) . . ?
C31C N32C C33C 106.8(5) . . ?
C3C N32C C33C 126.6(5) . . ?
C121 N1 C131 110.7(6) . . ?
C121 N1 C111 110.6(6) . . ?
C131 N1 C111 106.8(5) . . ?
C121 N1 C141 107.1(6) . . ?
C131 N1 C141 111.2(7) . . ?
C111 N1 C141 110.4(6) . . ?
C112 C111 N1 115.0(6) . . ?
C112 C111 H11D 108.5 . . ?
N1 C111 H11D 108.5 . . ?
C112 C111 H11E 108.5 . . ?
N1 C111 H11E 108.5 . . ?
H11D C111 H11E 107.5 . . ?
C113 C112 C111 111.3(6) . . ?
C113 C112 H11F 109.4 . . ?
C111 C112 H11F 109.4 . . ?
C113 C112 H11G 109.4 . . ?
C111 C112 H11G 109.4 . . ?
H11F C112 H11G 108.0 . . ?
C112 C113 C114 113.5(7) . . ?
C112 C113 H11H 108.9 . . ?
C114 C113 H11H 108.9 . . ?
C112 C113 H11I 108.9 . . ?
C114 C113 H11I 108.9 . . ?
H11H C113 H11I 107.7 . . ?
C113 C114 H11J 109.5 . . ?
C113 C114 H11K 109.5 . . ?
H11J C114 H11K 109.5 . . ?
C113 C114 H11L 109.5 . . ?
H11J C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
N1 C121 C122 115.0(6) . . ?
N1 C121 H12D 108.5 . . ?
C122 C121 H12D 108.5 . . ?
N1 C121 H12E 108.5 . . ?
C122 C121 H12E 108.5 . . ?
H12D C121 H12E 107.5 . . ?
C123 C122 C121 111.1(7) . . ?
C123 C122 H12F 109.4 . . ?
C121 C122 H12F 109.4 . . ?
C123 C122 H12G 109.4 . . ?
C121 C122 H12G 109.4 . . ?
H12F C122 H12G 108.0 . . ?
C124 C123 C122 112.6(8) . . ?
C124 C123 H12H 109.1 . . ?
C122 C123 H12H 109.1 . . ?
C124 C123 H12I 109.1 . . ?
C122 C123 H12I 109.1 . . ?
H12H C123 H12I 107.8 . . ?
C123 C124 H12J 109.5 . . ?
C123 C124 H12K 109.5 . . ?
H12J C124 H12K 109.5 . . ?
C123 C124 H12L 109.5 . . ?
H12J C124 H12L 109.5 . . ?
H12K C124 H12L 109.5 . . ?
C132 C131 N1 117.0(7) . . ?
C132 C131 H13D 108.1 . . ?
N1 C131 H13D 108.1 . . ?
C132 C131 H13E 108.1 . . ?
N1 C131 H13E 108.1 . . ?
H13D C131 H13E 107.3 . . ?
C131 C132 C133 112.4(9) . . ?
C131 C132 H13F 109.1 . . ?
C133 C132 H13F 109.1 . . ?
C131 C132 H13G 109.1 . . ?
C133 C132 H13G 109.1 . . ?
H13F C132 H13G 107.9 . . ?
C132 C133 C134 103.5(12) . . ?
C132 C133 H13H 111.1 . . ?
C134 C133 H13H 111.1 . . ?
C132 C133 H13I 111.1 . . ?
C134 C133 H13I 111.1 . . ?
H13H C133 H13I 109.0 . . ?
C133 C134 H13J 109.5 . . ?
C133 C134 H13K 109.5 . . ?
H13J C134 H13K 109.5 . . ?
C133 C134 H13L 109.5 . . ?
H13J C134 H13L 109.5 . . ?
H13K C134 H13L 109.5 . . ?
C142 C141 N1 113.9(8) . . ?
C142 C141 H14A 108.8 . . ?
N1 C141 H14A 108.8 . . ?
C142 C141 H14B 108.8 . . ?
N1 C141 H14B 108.8 . . ?
H14A C141 H14B 107.7 . . ?
C143 C142 C141 110.5(10) . . ?
C143 C142 H14C 109.5 . . ?
C141 C142 H14C 109.5 . . ?
C143 C142 H14D 109.5 . . ?
C141 C142 H14D 109.5 . . ?
H14C C142 H14D 108.1 . . ?
C142 C143 C144 110.3(12) . . ?
C142 C143 H14E 109.6 . . ?
C144 C143 H14E 109.6 . . ?
C142 C143 H14F 109.6 . . ?
C144 C143 H14F 109.6 . . ?
H14E C143 H14F 108.1 . . ?
C143 C144 H14G 109.5 . . ?
C143 C144 H14H 109.5 . . ?
H14G C144 H14H 109.5 . . ?
C143 C144 H14I 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
C221 N2 C231 110.8(8) . . ?
C221 N2 C241 111.7(8) . . ?
C231 N2 C241 106.1(7) . . ?
C221 N2 C211 107.4(6) . . ?
C231 N2 C211 109.8(7) . . ?
C241 N2 C211 111.0(7) . . ?
C212 C211 N2 116.1(6) . . ?
C212 C211 H21D 108.3 . . ?
N2 C211 H21D 108.3 . . ?
C212 C211 H21E 108.3 . . ?
N2 C211 H21E 108.3 . . ?
H21D C211 H21E 107.4 . . ?
C211 C212 C213 111.5(7) . . ?
C211 C212 H21F 109.3 . . ?
C213 C212 H21F 109.3 . . ?
C211 C212 H21G 109.3 . . ?
C213 C212 H21G 109.3 . . ?
H21F C212 H21G 108.0 . . ?
C214 C213 C212 113.1(7) . . ?
C214 C213 H21H 109.0 . . ?
C212 C213 H21H 109.0 . . ?
C214 C213 H21I 109.0 . . ?
C212 C213 H21I 109.0 . . ?
H21H C213 H21I 107.8 . . ?
C213 C214 H21J 109.5 . . ?
C213 C214 H21K 109.5 . . ?
H21J C214 H21K 109.5 . . ?
C213 C214 H21L 109.5 . . ?
H21J C214 H21L 109.5 . . ?
H21K C214 H21L 109.5 . . ?
C222 C221 N2 116.3(7) . . ?
C222 C221 H22D 108.2 . . ?
N2 C221 H22D 108.2 . . ?
C222 C221 H22E 108.2 . . ?
N2 C221 H22E 108.2 . . ?
H22D C221 H22E 107.4 . . ?
C221 C222 C223 111.6(8) . . ?
C221 C222 H22F 109.3 . . ?
C223 C222 H22F 109.3 . . ?
C221 C222 H22G 109.3 . . ?
C223 C222 H22G 109.3 . . ?
H22F C222 H22G 108.0 . . ?
C224 C223 C222 112.0(9) . . ?
C224 C223 H22H 109.2 . . ?
C222 C223 H22H 109.2 . . ?
C224 C223 H22I 109.2 . . ?
C222 C223 H22I 109.2 . . ?
H22H C223 H22I 107.9 . . ?
C223 C224 H22J 109.5 . . ?
C223 C224 H22K 109.5 . . ?
H22J C224 H22K 109.5 . . ?
C223 C224 H22L 109.5 . . ?
H22J C224 H22L 109.5 . . ?
H22K C224 H22L 109.5 . . ?
C232 C231 N2 116.7(8) . . ?
C232 C231 H23D 108.1 . . ?
N2 C231 H23D 108.1 . . ?
C232 C231 H23E 108.1 . . ?
N2 C231 H23E 108.1 . . ?
H23D C231 H23E 107.3 . . ?
C231 C232 C233 113.0(11) . . ?
C231 C232 H23F 109.0 . . ?
C233 C232 H23F 109.0 . . ?
C231 C232 H23G 109.0 . . ?
C233 C232 H23G 109.0 . . ?
H23F C232 H23G 107.8 . . ?
C232 C233 C234 111.1(13) . . ?
C232 C233 H23H 109.4 . . ?
C234 C233 H23H 109.4 . . ?
C232 C233 H23I 109.4 . . ?
C234 C233 H23I 109.4 . . ?
H23H C233 H23I 108.0 . . ?
C233 C234 H23J 109.5 . . ?
C233 C234 H23K 109.5 . . ?
H23J C234 H23K 109.5 . . ?
C233 C234 H23L 109.5 . . ?
H23J C234 H23L 109.5 . . ?
H23K C234 H23L 109.5 . . ?
C242 C241 N2 114.1(9) . . ?
C242 C241 H24A 108.7 . . ?
N2 C241 H24A 108.7 . . ?
C242 C241 H24B 108.7 . . ?
N2 C241 H24B 108.7 . . ?
H24A C241 H24B 107.6 . . ?
C241 C242 C243 111.2(8) . . ?
C241 C242 H24C 109.4 . . ?
C243 C242 H24C 109.4 . . ?
C241 C242 H24D 109.4 . . ?
C243 C242 H24D 109.4 . . ?
H24C C242 H24D 108.0 . . ?
C244 C243 C242 109.4(8) . . ?
C244 C243 H24E 109.8 . . ?
C242 C243 H24E 109.8 . . ?
C244 C243 H24F 109.8 . . ?
C242 C243 H24F 109.8 . . ?
H24E C243 H24F 108.2 . . ?
C243 C244 H24G 109.5 . . ?
C243 C244 H24H 109.5 . . ?
H24G C244 H24H 109.5 . . ?
C243 C244 H24I 109.5 . . ?
H24G C244 H24I 109.5 . . ?
H24H C244 H24I 109.5 . . ?
C321 N3 C331 111.0(8) . . ?
C321 N3 C311 112.0(8) . . ?
C331 N3 C311 105.6(5) . . ?
C321 N3 C341 105.0(6) . . ?
C331 N3 C341 111.7(8) . . ?
C311 N3 C341 111.7(7) . . ?
N3 C311 C312 115.0(8) . . ?
N3 C311 C315 114.7(8) . . ?
N3 C311 H31D 108.5 . . ?
C312 C311 H31D 108.5 . . ?
N3 C311 H31E 108.5 . . ?
C312 C311 H31E 108.5 . . ?
H31D C311 H31E 107.5 . . ?
N3 C311 H31F 108.6 . . ?
C315 C311 H31F 108.6 . . ?
N3 C311 H31G 108.6 . . ?
C315 C311 H31G 108.6 . . ?
H31F C311 H31G 107.6 . . ?
C313 C312 C311 109.5(10) . . ?
C313 C312 H31H 109.8 . . ?
C311 C312 H31H 109.8 . . ?
C313 C312 H31I 109.8 . . ?
C311 C312 H31I 109.8 . . ?
H31H C312 H31I 108.2 . . ?
C314 C313 C312 110.7(11) . . ?
C314 C313 H31J 109.5 . . ?
C312 C313 H31J 109.5 . . ?
C314 C313 H31K 109.5 . . ?
C312 C313 H31K 109.5 . . ?
H31J C313 H31K 108.1 . . ?
C313 C314 H31L 109.5 . . ?
C313 C314 H31M 109.5 . . ?
H31L C314 H31M 109.5 . . ?
C313 C314 H31N 109.5 . . ?
H31L C314 H31N 109.5 . . ?
H31M C314 H31N 109.5 . . ?
C316 C315 C311 112.5(10) . . ?
C316 C315 H31O 109.1 . . ?
C311 C315 H31O 109.1 . . ?
C316 C315 H31P 109.1 . . ?
C311 C315 H31P 109.1 . . ?
H31O C315 H31P 107.8 . . ?
C315 C316 C317 111.6(11) . . ?
C315 C316 H31Q 109.3 . . ?
C317 C316 H31Q 109.3 . . ?
C315 C316 H31R 109.3 . . ?
C317 C316 H31R 109.3 . . ?
H31Q C316 H31R 108.0 . . ?
C316 C317 H31S 109.5 . . ?
C316 C317 H31T 109.5 . . ?
H31S C317 H31T 109.5 . . ?
C316 C317 H31U 109.5 . . ?
H31S C317 H31U 109.5 . . ?
H31T C317 H31U 109.5 . . ?
N3 C321 C322 115.9(8) . . ?
N3 C321 H32D 108.3 . . ?
C322 C321 H32D 108.3 . . ?
N3 C321 H32E 108.3 . . ?
C322 C321 H32E 108.3 . . ?
H32D C321 H32E 107.4 . . ?
C323 C322 C321 111.0(10) . . ?
C323 C322 H32F 109.4 . . ?
C321 C322 H32F 109.4 . . ?
C323 C322 H32G 109.4 . . ?
C321 C322 H32G 109.4 . . ?
H32F C322 H32G 108.0 . . ?
C322 C323 C324 111.9(10) . . ?
C322 C323 H32H 109.2 . . ?
C324 C323 H32H 109.2 . . ?
C322 C323 H32I 109.2 . . ?
C324 C323 H32I 109.2 . . ?
H32H C323 H32I 107.9 . . ?
C323 C324 H32J 109.5 . . ?
C323 C324 H32K 109.5 . . ?
H32J C324 H32K 109.5 . . ?
C323 C324 H32L 109.5 . . ?
H32J C324 H32L 109.5 . . ?
H32K C324 H32L 109.5 . . ?
C334 C333 C332 112.5(8) . . ?
C334 C333 H33D 109.1 . . ?
C332 C333 H33D 109.1 . . ?
C334 C333 H33E 109.1 . . ?
C332 C333 H33E 109.1 . . ?
H33D C333 H33E 107.8 . . ?
C333 C334 H33F 109.5 . . ?
C333 C334 H33G 109.5 . . ?
H33F C334 H33G 109.5 . . ?
C333 C334 H33H 109.5 . . ?
H33F C334 H33H 109.5 . . ?
H33G C334 H33H 109.5 . . ?
N3 C331 C332 117.1(7) . . ?
N3 C331 H33I 108.0 . . ?
C332 C331 H33I 108.0 . . ?
N3 C331 H33J 108.0 . . ?
C332 C331 H33J 108.0 . . ?
H33I C331 H33J 107.3 . . ?
C333 C332 C331 110.2(7) . . ?
C333 C332 H33K 109.6 . . ?
C331 C332 H33K 109.6 . . ?
C333 C332 H33L 109.6 . . ?
C331 C332 H33L 109.6 . . ?
H33K C332 H33L 108.1 . . ?
N3 C341 C342 113.5(7) . . ?
N3 C341 H34A 108.9 . . ?
C342 C341 H34A 108.9 . . ?
N3 C341 H34B 108.9 . . ?
C342 C341 H34B 108.9 . . ?
H34A C341 H34B 107.7 . . ?
C341 C342 C343 111.1(8) . . ?
C341 C342 H34C 109.4 . . ?
C343 C342 H34C 109.4 . . ?
C341 C342 H34D 109.4 . . ?
C343 C342 H34D 109.4 . . ?
H34C C342 H34D 108.0 . . ?
C342 C343 C344 107.2(8) . . ?
C342 C343 H34E 110.3 . . ?
C344 C343 H34E 110.3 . . ?
C342 C343 H34F 110.3 . . ?
C344 C343 H34F 110.3 . . ?
H34E C343 H34F 108.5 . . ?
C343 C344 H34G 109.5 . . ?
C343 C344 H34H 109.5 . . ?
H34G C344 H34H 109.5 . . ?
C343 C344 H34I 109.5 . . ?
H34G C344 H34I 109.5 . . ?
H34H C344 H34I 109.5 . . ?
C411 N4 C431 112.3(9) . . ?
C411 N4 C441 108.3(6) . . ?
C431 N4 C441 109.7(8) . . ?
C411 N4 C421 111.1(8) . . ?
C431 N4 C421 106.1(6) . . ?
C441 N4 C421 109.3(8) . . ?
N4 C411 C412 112.1(7) . . ?
N4 C411 H41A 109.2 . . ?
C412 C411 H41A 109.2 . . ?
N4 C411 H41B 109.2 . . ?
C412 C411 H41B 109.2 . . ?
H41A C411 H41B 107.9 . . ?
C413 C412 C411 110.9(7) . . ?
C413 C412 H41C 109.5 . . ?
C411 C412 H41C 109.5 . . ?
C413 C412 H41D 109.5 . . ?
C411 C412 H41D 109.5 . . ?
H41C C412 H41D 108.0 . . ?
C412 C413 C414 112.0(8) . . ?
C412 C413 H41E 109.2 . . ?
C414 C413 H41E 109.2 . . ?
C412 C413 H41F 109.2 . . ?
C414 C413 H41F 109.2 . . ?
H41E C413 H41F 107.9 . . ?
C413 C414 H41G 109.5 . . ?
C413 C414 H41H 109.5 . . ?
H41G C414 H41H 109.5 . . ?
C413 C414 H41I 109.5 . . ?
H41G C414 H41I 109.5 . . ?
H41H C414 H41I 109.5 . . ?
C422 C421 N4 113.9(8) . . ?
C422 C421 H42A 108.8 . . ?
N4 C421 H42A 108.8 . . ?
C422 C421 H42B 108.8 . . ?
N4 C421 H42B 108.8 . . ?
H42A C421 H42B 107.7 . . ?
C423 C422 C421 113.7(9) . . ?
C423 C422 H42C 108.8 . . ?
C421 C422 H42C 108.8 . . ?
C423 C422 H42D 108.8 . . ?
C421 C422 H42D 108.8 . . ?
H42C C422 H42D 107.7 . . ?
C422 C423 C424 115.6(11) . . ?
C422 C423 H42E 108.4 . . ?
C424 C423 H42E 108.4 . . ?
C422 C423 H42F 108.4 . . ?
C424 C423 H42F 108.4 . . ?
H42E C423 H42F 107.4 . . ?
C423 C424 H42G 109.5 . . ?
C423 C424 H42H 109.5 . . ?
H42G C424 H42H 109.5 . . ?
C423 C424 H42I 109.5 . . ?
H42G C424 H42I 109.5 . . ?
H42H C424 H42I 109.5 . . ?
N4 C431 C432 111.4(8) . . ?
N4 C431 H43A 109.4 . . ?
C432 C431 H43A 109.4 . . ?
N4 C431 H43B 109.4 . . ?
C432 C431 H43B 109.4 . . ?
H43A C431 H43B 108.0 . . ?
C433 C432 C431 112.2(8) . . ?
C433 C432 H43C 109.2 . . ?
C431 C432 H43C 109.2 . . ?
C433 C432 H43D 109.2 . . ?
C431 C432 H43D 109.2 . . ?
H43C C432 H43D 107.9 . . ?
C432 C433 C434 110.6(8) . . ?
C432 C433 H43E 109.5 . . ?
C434 C433 H43E 109.5 . . ?
C432 C433 H43F 109.5 . . ?
C434 C433 H43F 109.5 . . ?
H43E C433 H43F 108.1 . . ?
C433 C434 H43G 109.5 . . ?
C433 C434 H43H 109.5 . . ?
H43G C434 H43H 109.5 . . ?
C433 C434 H43I 109.5 . . ?
H43G C434 H43I 109.5 . . ?
H43H C434 H43I 109.5 . . ?
N4 C441 C442 114.7(7) . . ?
N4 C441 H44A 108.6 . . ?
C442 C441 H44A 108.6 . . ?
N4 C441 H44B 108.6 . . ?
C442 C441 H44B 108.6 . . ?
H44A C441 H44B 107.6 . . ?
C443 C442 C441 115.4(9) . . ?
C443 C442 H44C 108.4 . . ?
C441 C442 H44C 108.4 . . ?
C443 C442 H44D 108.4 . . ?
C441 C442 H44D 108.4 . . ?
H44C C442 H44D 107.5 . . ?
C444 C443 C442 113.8(12) . . ?
C444 C443 H44E 108.8 . . ?
C442 C443 H44E 108.8 . . ?
C444 C443 H44F 108.8 . . ?
C442 C443 H44F 108.8 . . ?
H44E C443 H44F 107.7 . . ?
C443 C444 H44G 109.5 . . ?
C443 C444 H44H 109.5 . . ?
H44G C444 H44H 109.5 . . ?
C443 C444 H44I 109.5 . . ?
H44G C444 H44I 109.5 . . ?
H44H C444 H44I 109.5 . . ?
C541 N5 C531 106.1(7) . . ?
C541 N5 C511 113.4(8) . . ?
C531 N5 C511 113.3(9) . . ?
C541 N5 C521 108.3(8) . . ?
C531 N5 C521 112.5(8) . . ?
C511 N5 C521 103.4(8) . . ?
N5 C511 C512 117.7(9) . . ?
N5 C511 H51A 107.9 . . ?
C512 C511 H51A 107.9 . . ?
N5 C511 H51B 107.9 . . ?
C512 C511 H51B 107.9 . . ?
H51A C511 H51B 107.2 . . ?
C513 C512 C511 109.8(7) . . ?
C513 C512 H51C 109.7 . . ?
C511 C512 H51C 109.7 . . ?
C513 C512 H51D 109.7 . . ?
C511 C512 H51D 109.7 . . ?
H51C C512 H51D 108.2 . . ?
C514 C513 C512 118.9(9) . . ?
C514 C513 H51E 107.6 . . ?
C512 C513 H51E 107.6 . . ?
C514 C513 H51F 107.6 . . ?
C512 C513 H51F 107.6 . . ?
H51E C513 H51F 107.0 . . ?
C513 C514 H51G 109.5 . . ?
C513 C514 H51H 109.5 . . ?
H51G C514 H51H 109.5 . . ?
C513 C514 H51I 109.5 . . ?
H51G C514 H51I 109.5 . . ?
H51H C514 H51I 109.5 . . ?
N5 C521 C522 113.4(9) . . ?
N5 C521 H52A 108.9 . . ?
C522 C521 H52A 108.9 . . ?
N5 C521 H52B 108.9 . . ?
C522 C521 H52B 108.9 . . ?
H52A C521 H52B 107.7 . . ?
C523 C522 C521 110.5(11) . . ?
C523 C522 H52C 109.6 . . ?
C521 C522 H52C 109.6 . . ?
C523 C522 H52D 109.6 . . ?
C521 C522 H52D 109.6 . . ?
H52C C522 H52D 108.1 . . ?
C522 C523 C524 111.6(12) . . ?
C522 C523 H52E 109.3 . . ?
C524 C523 H52E 109.3 . . ?
C522 C523 H52F 109.3 . . ?
C524 C523 H52F 109.3 . . ?
H52E C523 H52F 108.0 . . ?
C523 C524 H52G 109.5 . . ?
C523 C524 H52H 109.5 . . ?
H52G C524 H52H 109.5 . . ?
C523 C524 H52I 109.5 . . ?
H52G C524 H52I 109.5 . . ?
H52H C524 H52I 109.5 . . ?
N5 C531 C532 115.2(8) . . ?
N5 C531 H53A 108.5 . . ?
C532 C531 H53A 108.5 . . ?
N5 C531 H53B 108.5 . . ?
C532 C531 H53B 108.5 . . ?
H53A C531 H53B 107.5 . . ?
C531 C532 C533 110.7(7) . . ?
C531 C532 H53C 109.5 . . ?
C533 C532 H53C 109.5 . . ?
C531 C532 H53D 109.5 . . ?
C533 C532 H53D 109.5 . . ?
H53C C532 H53D 108.1 . . ?
C532 C533 C534 108.1(8) . . ?
C532 C533 H53E 110.1 . . ?
C534 C533 H53E 110.1 . . ?
C532 C533 H53F 110.1 . . ?
C534 C533 H53F 110.1 . . ?
H53E C533 H53F 108.4 . . ?
C533 C534 H53G 109.5 . . ?
C533 C534 H53H 109.5 . . ?
H53G C534 H53H 109.5 . . ?
C533 C534 H53I 109.5 . . ?
H53G C534 H53I 109.5 . . ?
H53H C534 H53I 109.5 . . ?
N5 C541 C542 118.0(9) . . ?
N5 C541 H54A 107.8 . . ?
C542 C541 H54A 107.8 . . ?
N5 C541 H54B 107.8 . . ?
C542 C541 H54B 107.8 . . ?
H54A C541 H54B 107.1 . . ?
C541 C542 C543 108.8(7) . . ?
C541 C542 H54C 109.9 . . ?
C543 C542 H54C 109.9 . . ?
C541 C542 H54D 109.9 . . ?
C543 C542 H54D 109.9 . . ?
H54C C542 H54D 108.3 . . ?
C544 C543 C542 112.6(9) . . ?
C544 C543 H54E 109.1 . . ?
C542 C543 H54E 109.1 . . ?
C544 C543 H54F 109.1 . . ?
C542 C543 H54F 109.1 . . ?
H54E C543 H54F 107.8 . . ?
C543 C544 H54G 109.5 . . ?
C543 C544 H54H 109.5 . . ?
H54G C544 H54H 109.5 . . ?
C543 C544 H54I 109.5 . . ?
H54G C544 H54I 109.5 . . ?
H54H C544 H54I 109.5 . . ?
C2K C1K Cl1K 112.1(7) . . ?
C2K C1K H1K1 109.2 . . ?
Cl1K C1K H1K1 109.2 . . ?
C2K C1K H1K2 109.2 . . ?
Cl1K C1K H1K2 109.2 . . ?
H1K1 C1K H1K2 107.9 . . ?
C1K C2K Cl2K 112.0(8) . . ?
C1K C2K H2K1 109.2 . . ?
Cl2K C2K H2K1 109.2 . . ?
C1K C2K H2K2 109.2 . . ?
Cl2K C2K H2K2 109.2 . . ?
H2K1 C2K H2K2 107.9 . . ?
C4L C3L Cl3L 109.9(17) . . ?
C4L C3L H3L1 109.7 . . ?
Cl3L C3L H3L1 109.7 . . ?
C4L C3L H3L2 109.7 . . ?
Cl3L C3L H3L2 109.7 . . ?
H3L1 C3L H3L2 108.2 . . ?
C3L C4L Cl4L 115.8(17) . . ?
C3L C4L H4L1 108.3 . . ?
Cl4L C4L H4L1 108.3 . . ?
C3L C4L H4L2 108.3 . . ?
Cl4L C4L H4L2 108.3 . . ?
H4L1 C4L H4L2 107.4 . . ?
C5M C5M Cl5M 123(2) 2_566 . ?
C5M C5M H5M1 106.5 2_566 . ?
Cl5M C5M H5M1 106.5 . . ?
C5M C5M H5M2 106.5 2_566 . ?
Cl5M C5M H5M2 106.5 . . ?
H5M1 C5M H5M2 106.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 P1 O4 Mo2 -47.6(3) . . . . ?
O6 P1 O4 Mo2 -168.6(2) . . . . ?
O7 P1 O4 Mo2 71.7(3) . . . . ?
O5 P1 O4 Mo1 -174.2(2) . . . . ?
O6 P1 O4 Mo1 64.7(3) . . . . ?
O7 P1 O4 Mo1 -55.0(3) . . . . ?
O4 P1 O5 Mo4 -166.7(3) . . . . ?
O6 P1 O5 Mo4 -45.5(3) . . . . ?
O7 P1 O5 Mo4 74.0(3) . . . . ?
O4 P1 O5 Mo3 66.4(3) . . . . ?
O6 P1 O5 Mo3 -172.5(2) . . . . ?
O7 P1 O5 Mo3 -53.0(3) . . . . ?
O4 P1 O6 Mo6 -46.3(3) . . . . ?
O5 P1 O6 Mo6 -167.3(2) . . . . ?
O7 P1 O6 Mo6 73.3(3) . . . . ?
O4 P1 O6 Mo5 -174.3(2) . . . . ?
O5 P1 O6 Mo5 64.6(3) . . . . ?
O7 P1 O6 Mo5 -54.7(3) . . . . ?
O4 P1 O7 Mo7 -8.6(4) . . . . ?
O5 P1 O7 Mo7 111.3(3) . . . . ?
O6 P1 O7 Mo7 -128.8(3) . . . . ?
O4 P1 O7 Mo8 -131.3(3) . . . . ?
O5 P1 O7 Mo8 -11.5(3) . . . . ?
O6 P1 O7 Mo8 108.5(3) . . . . ?
O4 P1 O7 Mo9 110.8(3) . . . . ?
O5 P1 O7 Mo9 -129.4(2) . . . . ?
O6 P1 O7 Mo9 -9.5(3) . . . . ?
O23 Mo1 O8 Mo2 171.7(3) . . . . ?
O14 Mo1 O8 Mo2 66.7(3) . . . . ?
O13 Mo1 O8 Mo2 -49.4(5) . . . . ?
N11A Mo1 O8 Mo2 -102.8(3) . . . . ?
O4 Mo1 O8 Mo2 -16.1(2) . . . . ?
O25 Mo3 O9 Mo2 -178.6(8) . . . . ?
O16 Mo3 O9 Mo2 -71.8(8) . . . . ?
O10 Mo3 O9 Mo2 42.4(10) . . . . ?
N11B Mo3 O9 Mo2 96.5(8) . . . . ?
O5 Mo3 O9 Mo2 15.2(8) . . . . ?
O25 Mo3 O10 Mo4 -176.2(2) . . . . ?
O16 Mo3 O10 Mo4 77.6(3) . . . . ?
O9 Mo3 O10 Mo4 -37.0(5) . . . . ?
N11B Mo3 O10 Mo4 -90.5(3) . . . . ?
O5 Mo3 O10 Mo4 -8.7(2) . . . . ?
O27 Mo5 O11 Mo4 -149.9(7) . . . . ?
O18 Mo5 O11 Mo4 -44.6(7) . . . . ?
O12 Mo5 O11 Mo4 73.0(8) . . . . ?
N11C Mo5 O11 Mo4 121.6(7) . . . . ?
O6 Mo5 O11 Mo4 39.8(6) . . . . ?
O27 Mo5 O12 Mo6 -178.2(3) . . . . ?
O18 Mo5 O12 Mo6 77.6(3) . . . . ?
O11 Mo5 O12 Mo6 -40.8(5) . . . . ?
N11C Mo5 O12 Mo6 -90.0(3) . . . . ?
O6 Mo5 O12 Mo6 -6.4(2) . . . . ?
O23 Mo1 O13 Mo6 -174.3(7) . . . . ?
O14 Mo1 O13 Mo6 -68.5(8) . . . . ?
O8 Mo1 O13 Mo6 47.2(9) . . . . ?
N11A Mo1 O13 Mo6 101.3(8) . . . . ?
O4 Mo1 O13 Mo6 16.0(7) . . . . ?
O23 Mo1 O14 Mo7 -147.2(4) . . . . ?
O13 Mo1 O14 Mo7 106.5(4) . . . . ?
O8 Mo1 O14 Mo7 -43.4(4) . . . . ?
N11A Mo1 O14 Mo7 35.9(13) . . . . ?
O4 Mo1 O14 Mo7 25.1(4) . . . . ?
O29 Mo7 O15 Mo2 -135.9(4) . . . . ?
O20 Mo7 O15 Mo2 119.1(4) . . . . ?
O22 Mo7 O15 Mo2 8.3(7) . . . . ?
O14 Mo7 O15 Mo2 -37.3(4) . . . . ?
O7 Mo7 O15 Mo2 46.0(4) . . . . ?
O25 Mo3 O16 Mo8 -148.6(3) . . . . ?
O9 Mo3 O16 Mo8 107.0(4) . . . . ?
O10 Mo3 O16 Mo8 -45.5(4) . . . . ?
N11B Mo3 O16 Mo8 32.9(11) . . . . ?
O5 Mo3 O16 Mo8 26.5(3) . . . . ?
O30 Mo8 O17 Mo4 -128.8(5) . . . . ?
O21 Mo8 O17 Mo4 125.3(5) . . . . ?
O20 Mo8 O17 Mo4 18.4(8) . . . . ?
O16 Mo8 O17 Mo4 -32.2(5) . . . . ?
O7 Mo8 O17 Mo4 51.0(5) . . . . ?
O27 Mo5 O18 Mo9 -141.2(4) . . . . ?
O11 Mo5 O18 Mo9 113.8(4) . . . . ?
O12 Mo5 O18 Mo9 -39.0(4) . . . . ?
N11C Mo5 O18 Mo9 23.3(12) . . . . ?
O6 Mo5 O18 Mo9 33.9(4) . . . . ?
O31 Mo9 O19 Mo6 -135.2(5) . . . . ?
O22 Mo9 O19 Mo6 117.9(5) . . . . ?
O21 Mo9 O19 Mo6 11.7(8) . . . . ?
O18 Mo9 O19 Mo6 -35.7(5) . . . . ?
O7 Mo9 O19 Mo6 45.7(5) . . . . ?
O29 Mo7 O20 Mo8 166.2(3) . . . . ?
O15 Mo7 O20 Mo8 -86.5(3) . . . . ?
O22 Mo7 O20 Mo8 66.2(3) . . . . ?
O14 Mo7 O20 Mo8 12.8(6) . . . . ?
O7 Mo7 O20 Mo8 -3.2(2) . . . . ?
O30 Mo8 O21 Mo9 170.6(3) . . . . ?
O17 Mo8 O21 Mo9 -82.5(3) . . . . ?
O20 Mo8 O21 Mo9 71.5(3) . . . . ?
O16 Mo8 O21 Mo9 23.7(6) . . . . ?
O7 Mo8 O21 Mo9 0.1(2) . . . . ?
O31 Mo9 O22 Mo7 160.3(3) . . . . ?
O19 Mo9 O22 Mo7 -93.0(3) . . . . ?
O21 Mo9 O22 Mo7 62.8(3) . . . . ?
O18 Mo9 O22 Mo7 4.2(7) . . . . ?
O7 Mo9 O22 Mo7 -7.4(3) . . . . ?
O106 P2 O104 Mo12 169.1(3) . . . . ?
O105 P2 O104 Mo12 47.4(3) . . . . ?
O107 P2 O104 Mo12 -71.0(3) . . . . ?
O106 P2 O104 Mo11 -64.3(3) . . . . ?
O105 P2 O104 Mo11 174.0(2) . . . . ?
O107 P2 O104 Mo11 55.5(3) . . . . ?
O104 P2 O105 Mo14 166.9(2) . . . . ?
O106 P2 O105 Mo14 44.8(3) . . . . ?
O107 P2 O105 Mo14 -74.0(3) . . . . ?
O104 P2 O105 Mo13 -65.3(3) . . . . ?
O106 P2 O105 Mo13 172.7(2) . . . . ?
O107 P2 O105 Mo13 53.8(3) . . . . ?
O104 P2 O106 Mo16 46.3(3) . . . . ?
O105 P2 O106 Mo16 167.9(3) . . . . ?
O107 P2 O106 Mo16 -73.7(3) . . . . ?
O104 P2 O106 Mo15 175.2(2) . . . . ?
O105 P2 O106 Mo15 -63.2(3) . . . . ?
O107 P2 O106 Mo15 55.2(3) . . . . ?
O104 P2 O107 Mo17 8.6(3) . . . . ?
O106 P2 O107 Mo17 129.6(3) . . . . ?
O105 P2 O107 Mo17 -110.8(3) . . . . ?
O104 P2 O107 Mo18 130.9(3) . . . . ?
O106 P2 O107 Mo18 -108.2(3) . . . . ?
O105 P2 O107 Mo18 11.5(3) . . . . ?
O104 P2 O107 Mo19 -111.0(3) . . . . ?
O106 P2 O107 Mo19 9.9(3) . . . . ?
O105 P2 O107 Mo19 129.5(2) . . . . ?
O123 Mo11 O108 Mo12 -172.4(3) . . . . ?
O114 Mo11 O108 Mo12 -67.9(3) . . . . ?
O113 Mo11 O108 Mo12 48.6(5) . . . . ?
N21A Mo11 O108 Mo12 100.7(3) . . . . ?
O104 Mo11 O108 Mo12 15.0(2) . . . . ?
O125 Mo13 O109 Mo12 179.5(8) . . . . ?
O116 Mo13 O109 Mo12 73.5(8) . . . . ?
O110 Mo13 O109 Mo12 -39.8(10) . . . . ?
N21B Mo13 O109 Mo12 -94.2(8) . . . . ?
O105 Mo13 O109 Mo12 -13.2(8) . . . . ?
O125 Mo13 O110 Mo14 177.2(2) . . . . ?
O116 Mo13 O110 Mo14 -77.9(3) . . . . ?
O109 Mo13 O110 Mo14 36.1(5) . . . . ?
N21B Mo13 O110 Mo14 90.1(3) . . . . ?
O105 Mo13 O110 Mo14 8.3(2) . . . . ?
O127 Mo15 O111 Mo14 154.1(7) . . . . ?
O118 Mo15 O111 Mo14 47.4(7) . . . . ?
O112 Mo15 O111 Mo14 -70.8(8) . . . . ?
N21C Mo15 O111 Mo14 -119.1(7) . . . . ?
O106 Mo15 O111 Mo14 -37.3(7) . . . . ?
O127 Mo15 O112 Mo16 178.6(3) . . . . ?
O118 Mo15 O112 Mo16 -76.5(3) . . . . ?
O111 Mo15 O112 Mo16 42.8(5) . . . . ?
N21C Mo15 O112 Mo16 91.5(3) . . . . ?
O106 Mo15 O112 Mo16 8.0(2) . . . . ?
O123 Mo11 O113 Mo16 171.7(8) . . . . ?
O114 Mo11 O113 Mo16 66.4(8) . . . . ?
O108 Mo11 O113 Mo16 -49.8(10) . . . . ?
N21A Mo11 O113 Mo16 -102.9(8) . . . . ?
O104 Mo11 O113 Mo16 -18.2(8) . . . . ?
O123 Mo11 O114 Mo17 144.9(4) . . . . ?
O113 Mo11 O114 Mo17 -109.0(4) . . . . ?
O108 Mo11 O114 Mo17 42.3(4) . . . . ?
N21A Mo11 O114 Mo17 -41.9(13) . . . . ?
O104 Mo11 O114 Mo17 -27.0(4) . . . . ?
O129 Mo17 O115 Mo12 137.4(4) . . . . ?
O120 Mo17 O115 Mo12 -117.0(4) . . . . ?
O122 Mo17 O115 Mo12 -5.8(8) . . . . ?
O114 Mo17 O115 Mo12 38.9(4) . . . . ?
O107 Mo17 O115 Mo12 -43.1(4) . . . . ?
O125 Mo13 O116 Mo18 146.4(3) . . . . ?
O109 Mo13 O116 Mo18 -108.7(4) . . . . ?
O110 Mo13 O116 Mo18 45.2(4) . . . . ?
N21B Mo13 O116 Mo18 -29.0(11) . . . . ?
O105 Mo13 O116 Mo18 -26.9(3) . . . . ?
O130 Mo18 O117 Mo14 127.0(5) . . . . ?
O121 Mo18 O117 Mo14 -125.8(5) . . . . ?
O120 Mo18 O117 Mo14 -20.1(8) . . . . ?
O116 Mo18 O117 Mo14 30.5(5) . . . . ?
O107 Mo18 O117 Mo14 -51.9(5) . . . . ?
O127 Mo15 O118 Mo19 142.1(4) . . . . ?
O111 Mo15 O118 Mo19 -112.1(4) . . . . ?
O112 Mo15 O118 Mo19 41.5(4) . . . . ?
N21C Mo15 O118 Mo19 -20.6(11) . . . . ?
O106 Mo15 O118 Mo19 -31.2(4) . . . . ?
O131 Mo19 O119 Mo16 131.9(5) . . . . ?
O122 Mo19 O119 Mo16 -121.4(5) . . . . ?
O121 Mo19 O119 Mo16 -13.3(8) . . . . ?
O118 Mo19 O119 Mo16 33.4(5) . . . . ?
O107 Mo19 O119 Mo16 -47.9(5) . . . . ?
O129 Mo17 O120 Mo18 -165.7(3) . . . . ?
O115 Mo17 O120 Mo18 87.0(3) . . . . ?
O122 Mo17 O120 Mo18 -68.5(3) . . . . ?
O114 Mo17 O120 Mo18 -14.2(6) . . . . ?
O107 Mo17 O120 Mo18 3.1(2) . . . . ?
O130 Mo18 O121 Mo19 -166.1(3) . . . . ?
O117 Mo18 O121 Mo19 84.8(3) . . . . ?
O120 Mo18 O121 Mo19 -69.0(3) . . . . ?
O116 Mo18 O121 Mo19 -18.2(6) . . . . ?
O107 Mo18 O121 Mo19 2.1(2) . . . . ?
O131 Mo19 O122 Mo17 -165.6(3) . . . . ?
O119 Mo19 O122 Mo17 86.5(3) . . . . ?
O121 Mo19 O122 Mo17 -67.6(3) . . . . ?
O118 Mo19 O122 Mo17 -14.3(6) . . . . ?
O107 Mo19 O122 Mo17 3.1(2) . . . . ?
N3A C1A N1A C2A -0.4(8) . . . . ?
N12A C1A N1A C2A -179.0(5) . . . . ?
C1A N1A C2A N2A -0.4(8) . . . . ?
C1A N1A C2A N22A 177.0(5) . . . . ?
N1A C2A N2A C3A 0.9(9) . . . . ?
N22A C2A N2A C3A -176.6(5) . . . . ?
C2A N2A C3A N3A -0.6(8) . . . . ?
C2A N2A C3A N32A 176.1(5) . . . . ?
N1A C1A N3A C3A 0.7(8) . . . . ?
N12A C1A N3A C3A 179.2(5) . . . . ?
N2A C3A N3A C1A -0.1(8) . . . . ?
N32A C3A N3A C1A -176.8(5) . . . . ?
N12A C11A N11A C12A 0.2(7) . . . . ?
N12A C11A N11A Mo1 175.8(4) . . . . ?
C11A N11A C12A C13A -1.0(8) . . . . ?
Mo1 N11A C12A C13A -176.9(5) . . . . ?
N11A C12A C13A N12A 1.4(8) . . . . ?
N11A C11A N12A C1A -178.3(5) . . . . ?
N11A C11A N12A C13A 0.7(7) . . . . ?
N3A C1A N12A C11A 1.0(8) . . . . ?
N1A C1A N12A C11A 179.7(5) . . . . ?
N3A C1A N12A C13A -177.7(6) . . . . ?
N1A C1A N12A C13A 1.0(9) . . . . ?
C12A C13A N12A C11A -1.3(7) . . . . ?
C12A C13A N12A C1A 177.6(6) . . . . ?
N22A C21A N21A C22A -0.2(7) . . . . ?
N22A C21A N21A Mo11 -177.1(4) . . . . ?
C21A N21A C22A C23A 0.4(7) . . . . ?
Mo11 N21A C22A C23A 177.3(4) . . . . ?
N21A C22A C23A N22A -0.4(7) . . . . ?
N21A C21A N22A C2A 173.6(5) . . . . ?
N21A C21A N22A C23A 0.0(7) . . . . ?
N1A C2A N22A C21A 178.9(5) . . . . ?
N2A C2A N22A C21A -3.3(8) . . . . ?
N1A C2A N22A C23A -8.6(9) . . . . ?
N2A C2A N22A C23A 169.2(6) . . . . ?
C22A C23A N22A C21A 0.2(7) . . . . ?
C22A C23A N22A C2A -173.3(6) . . . . ?
N32A C31A N31A C32A -1.2(9) . . . . ?
C31A N31A C32A C33A 1.4(10) . . . . ?
N32A C31A C32X N31X -1.2(9) . . . . ?
C31A C32X N31X C33A 1.4(10) . . . . ?
C32X N31X C33A N32A -1.1(9) . . . . ?
N31A C32A C33A N32A -1.1(9) . . . . ?
N2A C3A N32A C33A -1.1(9) . . . . ?
N3A C3A N32A C33A 176.0(6) . . . . ?
N2A C3A N32A C31A -177.8(6) . . . . ?
N3A C3A N32A C31A -0.7(9) . . . . ?
N31X C33A N32A C3A -176.9(6) . . . . ?
C32A C33A N32A C3A -176.9(6) . . . . ?
N31X C33A N32A C31A 0.3(8) . . . . ?
C32A C33A N32A C31A 0.3(8) . . . . ?
C32X C31A N32A C3A 177.9(6) . . . . ?
N31A C31A N32A C3A 177.9(6) . . . . ?
C32X C31A N32A C33A 0.6(8) . . . . ?
N31A C31A N32A C33A 0.6(8) . . . . ?
N3B C1B N1B C2B -1.5(9) . . . . ?
N12B C1B N1B C2B 178.4(5) . . . . ?
C1B N1B C2B N2B 0.9(9) . . . . ?
C1B N1B C2B N22B -177.8(5) . . . . ?
N1B C2B N2B C3B 0.1(9) . . . . ?
N22B C2B N2B C3B 178.9(5) . . . . ?
C2B N2B C3B N32B -179.3(5) . . . . ?
C2B N2B C3B N3B -0.8(8) . . . . ?
N1B C1B N3B C3B 1.0(9) . . . . ?
N12B C1B N3B C3B -179.0(5) . . . . ?
N2B C3B N3B C1B 0.4(8) . . . . ?
N32B C3B N3B C1B 178.9(5) . . . . ?
N12B C11B N11B C12B 1.3(7) . . . . ?
N12B C11B N11B Mo3 176.6(4) . . . . ?
C11B N11B C12B C13B -1.1(9) . . . . ?
Mo3 N11B C12B C13B -176.5(5) . . . . ?
N11B C12B C13B N12B 0.5(9) . . . . ?
N11B C11B N12B C13B -1.0(7) . . . . ?
N11B C11B N12B C1B 174.5(5) . . . . ?
C12B C13B N12B C11B 0.3(8) . . . . ?
C12B C13B N12B C1B -175.3(6) . . . . ?
N1B C1B N12B C11B -176.4(5) . . . . ?
N3B C1B N12B C11B 3.6(9) . . . . ?
N1B C1B N12B C13B -1.6(9) . . . . ?
N3B C1B N12B C13B 178.4(6) . . . . ?
N22B C21B N21B C22B -1.7(7) . . . . ?
N22B C21B N21B Mo13 -177.9(4) . . . . ?
C21B N21B C22B C23B 0.9(9) . . . . ?
Mo13 N21B C22B C23B 177.2(6) . . . . ?
N21B C22B C23B N22B 0.3(10) . . . . ?
N21B C21B N22B C23B 1.9(7) . . . . ?
N21B C21B N22B C2B -175.6(5) . . . . ?
C22B C23B N22B C21B -1.2(9) . . . . ?
C22B C23B N22B C2B 176.3(6) . . . . ?
N1B C2B N22B C21B 176.8(6) . . . . ?
N2B C2B N22B C21B -2.1(9) . . . . ?
N1B C2B N22B C23B -0.2(9) . . . . ?
N2B C2B N22B C23B -179.1(6) . . . . ?
N32B C31B N31B C32B -2.7(9) . . . . ?
C31B N31B C32B C33B 1.0(10) . . . . ?
N32B C31B C32Y N31Y -2.7(9) . . . . ?
C31B C32Y N31Y C33B 1.0(10) . . . . ?
C32Y N31Y C33B N32B 1.0(9) . . . . ?
N31B C32B C33B N32B 1.0(9) . . . . ?
N2B C3B N32B C31B 3.1(9) . . . . ?
N3B C3B N32B C31B -175.6(6) . . . . ?
N2B C3B N32B C33B 175.9(6) . . . . ?
N3B C3B N32B C33B -2.7(9) . . . . ?
C32Y C31B N32B C3B 177.5(7) . . . . ?
N31B C31B N32B C3B 177.5(7) . . . . ?
C32Y C31B N32B C33B 3.2(8) . . . . ?
N31B C31B N32B C33B 3.2(8) . . . . ?
N31Y C33B N32B C3B -176.6(7) . . . . ?
C32B C33B N32B C3B -176.6(7) . . . . ?
N31Y C33B N32B C31B -2.5(8) . . . . ?
C32B C33B N32B C31B -2.5(8) . . . . ?
N3C C1C N1C C2C -1.7(9) . . . . ?
N12C C1C N1C C2C -179.8(5) . . . . ?
C1C N1C C2C N2C 0.1(9) . . . . ?
C1C N1C C2C N22C 177.6(5) . . . . ?
N1C C2C N2C C3C 1.0(8) . . . . ?
N22C C2C N2C C3C -176.6(5) . . . . ?
C2C N2C C3C N3C -0.6(8) . . . . ?
C2C N2C C3C N32C 179.3(5) . . . . ?
N1C C1C N3C C3C 2.0(9) . . . . ?
N12C C1C N3C C3C -179.9(5) . . . . ?
N2C C3C N3C C1C -0.7(8) . . . . ?
N32C C3C N3C C1C 179.4(5) . . . . ?
N12C C11C N11C C12C -0.1(7) . . . . ?
N12C C11C N11C Mo5 -175.9(4) . . . . ?
C11C N11C C12C C13C -0.3(8) . . . . ?
Mo5 N11C C12C C13C 175.5(5) . . . . ?
N11C C12C C13C N12C 0.5(8) . . . . ?
N11C C11C N12C C1C -179.8(5) . . . . ?
N11C C11C N12C C13C 0.4(7) . . . . ?
N3C C1C N12C C11C 2.6(8) . . . . ?
N1C C1C N12C C11C -179.0(5) . . . . ?
N3C C1C N12C C13C -177.6(6) . . . . ?
N1C C1C N12C C13C 0.8(9) . . . . ?
C12C C13C N12C C11C -0.6(7) . . . . ?
C12C C13C N12C C1C 179.6(6) . . . . ?
N22C C21C N21C C22C 0.8(7) . . . . ?
N22C C21C N21C Mo15 176.5(4) . . . . ?
C21C N21C C22C C23C -0.6(9) . . . . ?
Mo15 N21C C22C C23C -176.6(5) . . . . ?
N21C C22C C23C N22C 0.2(9) . . . . ?
N21C C21C N22C C2C 179.7(5) . . . . ?
N21C C21C N22C C23C -0.7(7) . . . . ?
N2C C2C N22C C21C -5.5(9) . . . . ?
N1C C2C N22C C21C 176.8(5) . . . . ?
N2C C2C N22C C23C 174.9(6) . . . . ?
N1C C2C N22C C23C -2.9(9) . . . . ?
C22C C23C N22C C21C 0.3(8) . . . . ?
C22C C23C N22C C2C 179.9(6) . . . . ?
N32C C31C N31C C32C -0.5(8) . . . . ?
C31C N31C C32C C33C 0.3(8) . . . . ?
N32C C31C C32Z N31Z -0.5(8) . . . . ?
C31C C32Z N31Z C33C 0.3(8) . . . . ?
C32Z N31Z C33C N32C 0.0(7) . . . . ?
N31C C32C C33C N32C 0.0(7) . . . . ?
C32Z C31C N32C C3C 177.0(6) . . . . ?
N31C C31C N32C C3C 177.0(6) . . . . ?
C32Z C31C N32C C33C 0.4(7) . . . . ?
N31C C31C N32C C33C 0.4(7) . . . . ?
N3C C3C N32C C31C 2.2(9) . . . . ?
N2C C3C N32C C31C -177.8(6) . . . . ?
N3C C3C N32C C33C 178.1(5) . . . . ?
N2C C3C N32C C33C -1.8(8) . . . . ?
N31Z C33C N32C C31C -0.3(7) . . . . ?
C32C C33C N32C C31C -0.3(7) . . . . ?
N31Z C33C N32C C3C -176.9(6) . . . . ?
C32C C33C N32C C3C -176.9(6) . . . . ?
C121 N1 C111 C112 -60.7(8) . . . . ?
C131 N1 C111 C112 178.7(7) . . . . ?
C141 N1 C111 C112 57.7(10) . . . . ?
N1 C111 C112 C113 171.8(7) . . . . ?
C111 C112 C113 C114 178.2(8) . . . . ?
C131 N1 C121 C122 66.6(8) . . . . ?
C111 N1 C121 C122 -51.6(8) . . . . ?
C141 N1 C121 C122 -172.0(7) . . . . ?
N1 C121 C122 C123 -162.1(8) . . . . ?
C121 C122 C123 C124 -175.9(10) . . . . ?
C121 N1 C131 C132 63.8(10) . . . . ?
C111 N1 C131 C132 -175.7(8) . . . . ?
C141 N1 C131 C132 -55.2(10) . . . . ?
N1 C131 C132 C133 -178.0(9) . . . . ?
C131 C132 C133 C134 168.9(11) . . . . ?
C121 N1 C141 C142 -177.7(8) . . . . ?
C131 N1 C141 C142 -56.6(10) . . . . ?
C111 N1 C141 C142 61.8(10) . . . . ?
N1 C141 C142 C143 173.4(9) . . . . ?
C141 C142 C143 C144 -174.6(10) . . . . ?
C221 N2 C211 C212 -178.7(8) . . . . ?
C231 N2 C211 C212 -58.1(9) . . . . ?
C241 N2 C211 C212 58.9(10) . . . . ?
N2 C211 C212 C213 -172.5(8) . . . . ?
C211 C212 C213 C214 178.9(8) . . . . ?
C231 N2 C221 C222 55.8(12) . . . . ?
C241 N2 C221 C222 -62.3(12) . . . . ?
C211 N2 C221 C222 175.8(9) . . . . ?
N2 C221 C222 C223 173.6(10) . . . . ?
C221 C222 C223 C224 178.3(10) . . . . ?
C221 N2 C231 C232 58.6(11) . . . . ?
C241 N2 C231 C232 -179.9(9) . . . . ?
C211 N2 C231 C232 -59.9(10) . . . . ?
N2 C231 C232 C233 174.6(9) . . . . ?
C231 C232 C233 C234 -171.0(11) . . . . ?
C221 N2 C241 C242 -62.8(12) . . . . ?
C231 N2 C241 C242 176.3(9) . . . . ?
C211 N2 C241 C242 57.0(12) . . . . ?
N2 C241 C242 C243 173.0(9) . . . . ?
C241 C242 C243 C244 -101.0(17) . . . . ?
C321 N3 C311 C312 -46.6(15) . . . . ?
C331 N3 C311 C312 -167.5(13) . . . . ?
C341 N3 C311 C312 70.8(14) . . . . ?
C321 N3 C311 C315 -67.4(13) . . . . ?
C331 N3 C311 C315 171.7(12) . . . . ?
C341 N3 C311 C315 50.0(13) . . . . ?
N3 C311 C312 C313 -178.1(15) . . . . ?
C311 C312 C313 C314 -161.5(19) . . . . ?
N3 C311 C315 C316 -166.8(15) . . . . ?
C311 C315 C316 C317 -179.5(17) . . . . ?
C331 N3 C321 C322 60.1(12) . . . . ?
C311 N3 C321 C322 -57.5(12) . . . . ?
C341 N3 C321 C322 -179.0(10) . . . . ?
N3 C321 C322 C323 -172.7(10) . . . . ?
C321 C322 C323 C324 69.5(16) . . . . ?
C321 N3 C331 C332 53.4(13) . . . . ?
C311 N3 C331 C332 174.9(11) . . . . ?
C341 N3 C331 C332 -63.4(13) . . . . ?
C334 C333 C332 C331 173.0(16) . . . . ?
N3 C331 C332 C333 -172.9(12) . . . . ?
C321 N3 C341 C342 174.1(9) . . . . ?
C331 N3 C341 C342 -65.5(11) . . . . ?
C311 N3 C341 C342 52.5(11) . . . . ?
N3 C341 C342 C343 169.9(10) . . . . ?
C341 C342 C343 C344 165.6(12) . . . . ?
C431 N4 C411 C412 -63.7(12) . . . . ?
C441 N4 C411 C412 175.0(10) . . . . ?
C421 N4 C411 C412 54.9(12) . . . . ?
N4 C411 C412 C413 166.4(12) . . . . ?
C411 C412 C413 C414 166.3(14) . . . . ?
C411 N4 C421 C422 54.8(12) . . . . ?
C431 N4 C421 C422 177.2(11) . . . . ?
C441 N4 C421 C422 -64.6(12) . . . . ?
N4 C421 C422 C423 -174.3(12) . . . . ?
C421 C422 C423 C424 -174.9(14) . . . . ?
C411 N4 C431 C432 -60.1(13) . . . . ?
C441 N4 C431 C432 60.3(13) . . . . ?
C421 N4 C431 C432 178.3(11) . . . . ?
N4 C431 C432 C433 170.2(13) . . . . ?
C431 C432 C433 C434 176.0(16) . . . . ?
C411 N4 C441 C442 172.1(10) . . . . ?
C431 N4 C441 C442 49.3(12) . . . . ?
C421 N4 C441 C442 -66.6(12) . . . . ?
N4 C441 C442 C443 172.3(10) . . . . ?
C441 C442 C443 C444 -66.0(15) . . . . ?
C541 N5 C511 C512 64.6(13) . . . . ?
C531 N5 C511 C512 -56.4(13) . . . . ?
C521 N5 C511 C512 -178.4(10) . . . . ?
N5 C511 C512 C513 168.7(10) . . . . ?
C511 C512 C513 C514 -168.1(16) . . . . ?
C541 N5 C521 C522 -54.5(12) . . . . ?
C531 N5 C521 C522 62.3(12) . . . . ?
C511 N5 C521 C522 -175.1(10) . . . . ?
N5 C521 C522 C523 -177.6(11) . . . . ?
C521 C522 C523 C524 176.2(12) . . . . ?
C541 N5 C531 C532 178.5(10) . . . . ?
C511 N5 C531 C532 -56.5(13) . . . . ?
C521 N5 C531 C532 60.4(13) . . . . ?
N5 C531 C532 C533 168.7(10) . . . . ?
C531 C532 C533 C534 -77.5(14) . . . . ?
C531 N5 C541 C542 -174.4(11) . . . . ?
C511 N5 C541 C542 60.6(14) . . . . ?
C521 N5 C541 C542 -53.5(13) . . . . ?
N5 C541 C542 C543 -154.8(11) . . . . ?
C541 C542 C543 C544 -65.2(16) . . . . ?
Cl1K C1K C2K Cl2K -79.4(9) . . . . ?
Cl3L C3L C4L Cl4L 65(2) . . . . ?

_refine_diff_density_max         5.046
_refine_diff_density_min         -1.963
_refine_diff_density_rms         0.190



