# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2282515'
loop_
_audit_author_name
_audit_author_address
'Kosuke Suzuki'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2023-08-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_shelx               
;
PROBLEM: Check Calcd Resid. Dens.  1.04Ang From Mo5             7.21 eA-3  
RESPONSE: This problem derived from the residual electron densities around Mo 
atoms, which was not resolved in repeated diffraction experiments with different
crystals. The relating Q peaks possibly derived from disordering polyoxomolybdate
structure, but they could hardly be assigned. Therefore, we assumed that this alert
has no significant affect on the structural analysis.
;
# 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            'C52 H114 Mo9 N3 O34 P'
_chemical_formula_weight         2219.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   26.5817(7)
_cell_length_b                   14.4781(2)
_cell_length_c                   24.2574(8)
_cell_angle_alpha                90.0
_cell_angle_beta                 115.367(3)
_cell_angle_gamma                90.0
_cell_volume                     8435.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25999
_cell_measurement_theta_min      2.0500
_cell_measurement_theta_max      30.3860

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_F_000             4448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.387
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78630
_exptl_absorpt_correction_T_max  1.00000
_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.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            82798
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.905
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17230
_reflns_number_gt                13992
_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)+(0.0959P)²+166.4525P] 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         17230
_refine_ls_number_parameters     892
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0798
_refine_ls_wR_factor_ref         0.2115
_refine_ls_wR_factor_gt          0.2020
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.62683(3) 0.58990(5) 0.75885(4) 0.01883(17) Uani 1 1 d . . . . .
Mo2 Mo 0.70434(3) 0.40229(5) 0.79727(4) 0.01744(17) Uani 1 1 d . . . . .
Mo3 Mo 0.83637(3) 0.40067(5) 0.79176(4) 0.01852(18) Uani 1 1 d . . . . .
Mo4 Mo 0.88288(3) 0.58618(5) 0.74865(4) 0.02162(19) Uani 1 1 d . . . . .
Mo5 Mo 0.78593(3) 0.78380(5) 0.68190(4) 0.0257(2) Uani 1 1 d . . . . .
Mo6 Mo 0.66567(3) 0.78963(5) 0.68952(4) 0.02211(19) Uani 1 1 d . . . . .
Mo7 Mo 0.73862(3) 0.73351(5) 0.86381(4) 0.02158(18) Uani 1 1 d . . . . .
Mo8 Mo 0.82060(3) 0.54129(5) 0.91256(4) 0.02229(19) Uani 1 1 d . . . . .
Mo9 Mo 0.86269(3) 0.73149(5) 0.85806(4) 0.0258(2) Uani 1 1 d . . . . .
O1 O 0.6349(3) 0.7698(5) 0.6125(3) 0.0314(16) Uani 1 1 d . . . . .
O2 O 0.7497(3) 0.7568(5) 0.6075(3) 0.0327(17) Uani 1 1 d . . . . .
O3 O 0.5956(3) 0.5079(5) 0.6779(3) 0.0234(14) Uani 1 1 d . . . . .
O4 O 0.6496(3) 0.3782(4) 0.7041(3) 0.0241(14) Uani 1 1 d . . . . .
O5 O 0.8133(3) 0.3774(4) 0.6966(3) 0.0223(13) Uani 1 1 d . . . . .
O6 O 0.8464(3) 0.5043(4) 0.6679(3) 0.0267(15) Uani 1 1 d . . . . .
O7 O 0.7047(2) 0.5391(4) 0.7488(3) 0.0163(12) Uani 1 1 d . . . . .
O8 O 0.7985(2) 0.5378(4) 0.7449(3) 0.0173(12) Uani 1 1 d . . . . .
O9 O 0.7357(2) 0.6772(4) 0.7090(3) 0.0188(13) Uani 1 1 d . . . . .
O10 O 0.7825(2) 0.6348(4) 0.8207(3) 0.0175(12) Uani 1 1 d . . . . .
O11 O 0.6426(3) 0.4681(4) 0.7949(3) 0.0216(13) Uani 1 1 d . . . . .
O12 O 0.7606(2) 0.3724(4) 0.7713(3) 0.0182(12) Uani 1 1 d . . . . .
O13 O 0.8958(2) 0.4647(4) 0.7853(3) 0.0226(14) Uani 1 1 d . . . . .
O14 O 0.8408(3) 0.6818(4) 0.7024(4) 0.0290(16) Uani 1 1 d . . . . .
O15 O 0.7311(3) 0.8526(4) 0.6962(3) 0.0250(15) Uani 1 1 d . . . . .
O16 O 0.6299(2) 0.6849(4) 0.7108(3) 0.0212(13) Uani 1 1 d . . . . .
O17 O 0.6738(3) 0.6448(4) 0.8296(3) 0.0211(13) Uani 1 1 d . . . . .
O18 O 0.7537(3) 0.4561(4) 0.8658(3) 0.0222(13) Uani 1 1 d . . . . .
O19 O 0.8458(2) 0.4545(4) 0.8624(3) 0.0208(13) Uani 1 1 d . . . . .
O20 O 0.8956(3) 0.6411(4) 0.8213(3) 0.0261(15) Uani 1 1 d . . . . .
O21 O 0.8304(3) 0.7870(4) 0.7860(3) 0.0265(15) Uani 1 1 d . . . . .
O22 O 0.7109(3) 0.7871(4) 0.7914(3) 0.0213(13) Uani 1 1 d . . . . .
O23 O 0.7737(3) 0.6238(5) 0.9223(3) 0.0264(14) Uani 1 1 d . . . . .
O24 O 0.8749(3) 0.6228(5) 0.9187(3) 0.0302(16) Uani 1 1 d . . . . .
O25 O 0.8131(3) 0.7761(4) 0.8912(3) 0.0258(15) Uani 1 1 d . . . . .
O26 O 0.5629(3) 0.6035(5) 0.7570(3) 0.0294(15) Uani 1 1 d . . . . .
O27 O 0.6917(3) 0.2976(4) 0.8200(3) 0.0264(15) Uani 1 1 d . . . . .
O28 O 0.8661(3) 0.2948(4) 0.8130(3) 0.0266(15) Uani 1 1 d . . . . .
O29 O 0.9434(3) 0.6002(4) 0.7428(4) 0.0332(17) Uani 1 1 d . . . . .
O30 O 0.8272(3) 0.8731(5) 0.6810(4) 0.0395(19) Uani 1 1 d . . . . .
O31 O 0.6284(3) 0.8795(5) 0.6981(3) 0.0288(15) Uani 1 1 d . . . . .
O32 O 0.7161(3) 0.7977(5) 0.9068(3) 0.0279(15) Uani 1 1 d . . . . .
O33 O 0.8486(3) 0.4861(5) 0.9805(3) 0.0315(16) Uani 1 1 d . . . . .
O34 O 0.9199(3) 0.7953(5) 0.9000(4) 0.0401(19) Uani 1 1 d . . . . .
N2 N 0.5805(5) 0.7910(8) 0.4236(5) 0.052(3) Uani 1 1 d . U . . .
N3 N 0.9476(3) 0.8670(5) 0.6333(3) 0.0210(16) Uani 1 1 d . . . . .
C1 C 0.6104(4) 0.4299(6) 0.6660(4) 0.0239(19) Uani 1 1 d . . . . .
C2 C 0.5793(5) 0.3920(8) 0.6012(5) 0.040(3) Uani 1 1 d . . . . .
H2A H 0.594480 0.332977 0.598337 0.060 Uiso 1 1 calc R U . . .
H2B H 0.540525 0.385141 0.591797 0.060 Uiso 1 1 calc R U . . .
H2C H 0.583272 0.434043 0.572710 0.060 Uiso 1 1 calc R U . . .
C3 C 0.8219(4) 0.4265(6) 0.6575(5) 0.027(2) Uani 1 1 d . . . . .
C4 C 0.8012(5) 0.3883(7) 0.5945(5) 0.033(2) Uani 1 1 d . . . . .
H4A H 0.783621 0.329686 0.592725 0.050 Uiso 1 1 calc R U . . .
H4B H 0.774669 0.430217 0.566213 0.050 Uiso 1 1 calc R U . . .
H4C H 0.831868 0.380302 0.584041 0.050 Uiso 1 1 calc R U . . .
C211 C 0.5864(5) 0.7180(8) 0.4705(5) 0.034(2) Uani 1 1 d . . . . .
H21A H 0.552831 0.680844 0.455187 0.041 Uiso 1 1 calc R U . . .
H21B H 0.589208 0.748553 0.507330 0.041 Uiso 1 1 calc R U . . .
C212 C 0.6359(5) 0.6544(7) 0.4872(5) 0.035(2) Uani 1 1 d . . . . .
H21C H 0.670133 0.689925 0.504830 0.042 Uiso 1 1 calc R U . . .
H21D H 0.634222 0.623809 0.450851 0.042 Uiso 1 1 calc R U . . .
C213 C 0.6354(5) 0.5812(8) 0.5338(6) 0.043(3) Uani 1 1 d . . . . .
H21E H 0.632550 0.612361 0.567788 0.052 Uiso 1 1 calc R U . . .
H21F H 0.603030 0.541877 0.514447 0.052 Uiso 1 1 calc R U . . .
C214 C 0.6879(6) 0.5218(10) 0.5578(8) 0.063(4) Uani 1 1 d . . . . .
H21G H 0.686128 0.477557 0.586424 0.094 Uiso 1 1 calc R U . . .
H21H H 0.690473 0.490033 0.524412 0.094 Uiso 1 1 calc R U . . .
H21I H 0.719970 0.560464 0.577712 0.094 Uiso 1 1 calc R U . . .
C221 C 0.6332(6) 0.8436(9) 0.4402(6) 0.050(3) Uani 1 1 d . . . . .
H22A H 0.627758 0.886887 0.407633 0.060 Uiso 1 1 calc R U . . .
H22B H 0.662050 0.800680 0.442633 0.060 Uiso 1 1 calc R U . . .
C222 C 0.6536(6) 0.8966(9) 0.4996(7) 0.056(3) Uani 1 1 d . . . . .
H22C H 0.627177 0.943987 0.497894 0.067 Uiso 1 1 calc R U . . .
H22D H 0.659926 0.855689 0.533584 0.067 Uiso 1 1 calc R U . . .
C223 C 0.7069(7) 0.9385(12) 0.5052(10) 0.093(5) Uani 1 1 d D U . . .
H22E H 0.699927 0.973258 0.468405 0.111 Uiso 1 1 calc R U . . .
H22F H 0.732986 0.889492 0.508543 0.111 Uiso 1 1 calc R U . . .
C224 C 0.7330(8) 1.0019(14) 0.5599(10) 0.107(6) Uani 1 1 d D U . . .
H22G H 0.767009 1.026944 0.561493 0.160 Uiso 1 1 calc R U . . .
H22H H 0.707696 1.051260 0.556380 0.160 Uiso 1 1 calc R U . . .
H22I H 0.740753 0.967500 0.596515 0.160 Uiso 1 1 calc R U . . .
C231 C 0.5331(5) 0.8524(9) 0.4192(6) 0.043(3) Uani 1 1 d . . . . .
H23A H 0.541277 0.875998 0.459590 0.051 Uiso 1 1 calc R U . . .
H23B H 0.499641 0.815187 0.406229 0.051 Uiso 1 1 calc R U . . .
C232 C 0.5212(6) 0.9345(11) 0.3754(7) 0.061(4) Uani 1 1 d . . . . .
H23C H 0.550131 0.980674 0.393395 0.074 Uiso 1 1 calc R U . . .
H23D H 0.521656 0.913816 0.337573 0.074 Uiso 1 1 calc R U . . .
C233 C 0.4651(6) 0.9771(12) 0.3621(7) 0.062(4) Uani 1 1 d . . . . .
H23E H 0.459091 1.028987 0.334661 0.074 Uiso 1 1 calc R U . . .
H23F H 0.436321 0.931796 0.340990 0.074 Uiso 1 1 calc R U . . .
C234 C 0.4586(6) 1.0098(10) 0.4171(6) 0.059(4) Uani 1 1 d . . . . .
H23G H 0.422150 1.035663 0.404750 0.088 Uiso 1 1 calc R U . . .
H23H H 0.463381 0.958666 0.444053 0.088 Uiso 1 1 calc R U . . .
H23I H 0.486188 1.056017 0.437714 0.088 Uiso 1 1 calc R U . . .
C241 C 0.5687(6) 0.7477(11) 0.3620(6) 0.072(3) Uani 1 1 d D U . . .
H24A H 0.566292 0.797076 0.333882 0.086 Uiso 1 1 calc R U . . .
H24B H 0.600456 0.709756 0.366863 0.086 Uiso 1 1 calc R U . . .
C242 C 0.5164(7) 0.6887(14) 0.3324(8) 0.098(4) Uani 1 1 d D U . . .
H24C H 0.484375 0.725284 0.328067 0.118 Uiso 1 1 calc R U . . .
H24D H 0.519156 0.637007 0.359021 0.118 Uiso 1 1 calc R U . . .
C243 C 0.5073(9) 0.6516(16) 0.2696(8) 0.128(5) Uani 1 1 d D U . . .
H24E H 0.540993 0.661098 0.264046 0.154 Uiso 1 1 calc R U . . .
H24F H 0.500532 0.585585 0.268250 0.154 Uiso 1 1 calc R U . . .
C244 C 0.4589(10) 0.698(2) 0.2174(12) 0.143(7) Uani 1 1 d D U . . .
H24G H 0.455071 0.671930 0.179321 0.214 Uiso 1 1 calc R U . . .
H24H H 0.425221 0.687269 0.222045 0.214 Uiso 1 1 calc R U . . .
H24I H 0.465692 0.762800 0.217839 0.214 Uiso 1 1 calc R U . . .
C311 C 0.9484(4) 0.9698(7) 0.6342(5) 0.029(2) Uani 1 1 d . . . . .
H31A H 0.985298 0.989895 0.662456 0.035 Uiso 1 1 calc R U . . .
H31B H 0.942126 0.991484 0.593957 0.035 Uiso 1 1 calc R U . . .
C312 C 0.9071(5) 1.0152(8) 0.6516(6) 0.039(3) Uani 1 1 d . . . . .
H31C H 0.913410 0.995132 0.692229 0.046 Uiso 1 1 calc R U . . .
H31D H 0.869903 0.995805 0.623608 0.046 Uiso 1 1 calc R U . . .
C313 C 0.9105(6) 1.1193(7) 0.6507(6) 0.046(3) Uani 1 1 d . . . . .
H31E H 0.947150 1.138284 0.680200 0.055 Uiso 1 1 calc R U . . .
H31F H 0.906342 1.138572 0.610715 0.055 Uiso 1 1 calc R U . . .
C314 C 0.8688(8) 1.1668(10) 0.6644(9) 0.072(5) Uani 1 1 d . . . . .
H31G H 0.873572 1.232329 0.662959 0.108 Uiso 1 1 calc R U . . .
H31H H 0.832249 1.149810 0.634803 0.108 Uiso 1 1 calc R U . . .
H31I H 0.873111 1.149522 0.704380 0.108 Uiso 1 1 calc R U . . .
C321 C 0.9969(4) 0.8335(7) 0.6207(5) 0.033(2) Uani 1 1 d . . . . .
H32A H 1.031382 0.852935 0.654236 0.040 Uiso 1 1 calc R U . . .
H32B H 0.996691 0.766559 0.619814 0.040 Uiso 1 1 calc R U . . .
C322 C 0.9960(4) 0.8687(7) 0.5624(5) 0.030(2) Uani 1 1 d . . . . .
H32C H 1.009867 0.931580 0.568619 0.036 Uiso 1 1 calc R U . . .
H32D H 0.957729 0.870035 0.531654 0.036 Uiso 1 1 calc R U . . .
C323 C 1.0299(5) 0.8119(8) 0.5393(5) 0.039(3) Uani 1 1 d . . . . .
H32E H 1.067485 0.807086 0.571207 0.046 Uiso 1 1 calc R U . . .
H32F H 1.014398 0.750055 0.530651 0.046 Uiso 1 1 calc R U . . .
C324 C 1.0324(5) 0.8496(8) 0.4831(5) 0.038(3) Uani 1 1 d . . . . .
H32G H 1.054699 0.809778 0.471032 0.057 Uiso 1 1 calc R U . . .
H32H H 0.995397 0.853151 0.450846 0.057 Uiso 1 1 calc R U . . .
H32I H 1.048551 0.910253 0.491453 0.057 Uiso 1 1 calc R U . . .
C331 C 0.8934(4) 0.8302(7) 0.5853(5) 0.029(2) Uani 1 1 d . . . . .
H33A H 0.884598 0.864296 0.547840 0.035 Uiso 1 1 calc R U . . .
H33B H 0.864297 0.843019 0.598188 0.035 Uiso 1 1 calc R U . . .
C332 C 0.8918(5) 0.7271(7) 0.5709(6) 0.042(3) Uani 1 1 d . . . . .
H33C H 0.910263 0.716707 0.544573 0.050 Uiso 1 1 calc R U . . .
H33D H 0.911958 0.693250 0.608472 0.050 Uiso 1 1 calc R U . . .
C333 C 0.8335(4) 0.6912(8) 0.5403(6) 0.037(3) Uani 1 1 d . . . . .
H33E H 0.811269 0.733725 0.508205 0.044 Uiso 1 1 calc R U . . .
H33F H 0.817912 0.689355 0.569853 0.044 Uiso 1 1 calc R U . . .
C334 C 0.8294(6) 0.5963(9) 0.5132(6) 0.055(4) Uani 1 1 d . . . . .
H33G H 0.791092 0.577304 0.494362 0.082 Uiso 1 1 calc R U . . .
H33H H 0.843875 0.597764 0.483141 0.082 Uiso 1 1 calc R U . . .
H33I H 0.850523 0.553361 0.544836 0.082 Uiso 1 1 calc R U . . .
C341 C 0.9555(4) 0.8277(6) 0.6960(5) 0.029(2) Uani 1 1 d . . . . .
H34A H 0.921762 0.840519 0.700699 0.034 Uiso 1 1 calc R U . . .
H34B H 0.958510 0.761119 0.694233 0.034 Uiso 1 1 calc R U . . .
C342 C 1.0032(5) 0.8600(7) 0.7522(5) 0.036(2) Uani 1 1 d . . . . .
H34C H 1.007163 0.926426 0.750339 0.044 Uiso 1 1 calc R U . . .
H34D H 1.037252 0.831286 0.755301 0.044 Uiso 1 1 calc R U . . .
C343 C 0.9936(5) 0.8355(8) 0.8076(5) 0.040(3) Uani 1 1 d . . . . .
H34E H 0.959439 0.864976 0.803627 0.048 Uiso 1 1 calc R U . . .
H34F H 0.988090 0.769289 0.807609 0.048 Uiso 1 1 calc R U . . .
C344 C 1.0392(6) 0.8623(10) 0.8680(6) 0.053(3) Uani 1 1 d . . . . .
H34G H 1.029337 0.843936 0.900071 0.080 Uiso 1 1 calc R U . . .
H34H H 1.073133 0.832078 0.873240 0.080 Uiso 1 1 calc R U . . .
H34I H 1.044412 0.928000 0.869249 0.080 Uiso 1 1 calc R U . . .
P1 P 0.75442(9) 0.59698(14) 0.75357(11) 0.0157(4) Uani 1 1 d . . . . .
N1 N 0.7644(4) 0.0735(6) 0.8091(4) 0.034(2) Uani 1 1 d . . . . .
C111 C 0.7201(5) 0.0152(7) 0.8165(5) 0.035(2) Uani 1 1 d . . . . .
H11A H 0.706091 -0.029251 0.783397 0.042 Uiso 1 1 calc R U . . .
H11B H 0.737658 -0.019295 0.854260 0.042 Uiso 1 1 calc R U . . .
C112 C 0.6712(5) 0.0670(8) 0.8172(6) 0.043(3) Uani 1 1 d . . . . .
H11C H 0.648260 0.090709 0.776781 0.051 Uiso 1 1 calc R U . . .
H11D H 0.684476 0.118960 0.844999 0.051 Uiso 1 1 calc R U . . .
C113 C 0.6367(6) 0.0036(10) 0.8374(7) 0.057(4) Uani 1 1 d . . . . .
H11E H 0.625616 -0.050122 0.810971 0.068 Uiso 1 1 calc R U . . .
H11F H 0.659548 -0.017685 0.878591 0.068 Uiso 1 1 calc R U . . .
C114 C 0.5861(7) 0.0493(15) 0.8360(11) 0.097(7) Uani 1 1 d . . . . .
H11G H 0.565913 0.006456 0.849108 0.145 Uiso 1 1 calc R U . . .
H11H H 0.596864 0.101776 0.862806 0.145 Uiso 1 1 calc R U . . .
H11I H 0.562928 0.069335 0.795177 0.145 Uiso 1 1 calc R U . . .
C121 C 0.8047(5) 0.0044(8) 0.8033(7) 0.049(3) Uani 1 1 d . . . . .
H12A H 0.784496 -0.033900 0.767761 0.058 Uiso 1 1 calc R U . . .
H12B H 0.818075 -0.035604 0.838768 0.058 Uiso 1 1 calc R U . . .
C122 C 0.8547(6) 0.0459(10) 0.7974(8) 0.065(5) Uani 1 1 d . . . . .
H12C H 0.860296 0.012896 0.765644 0.078 Uiso 1 1 calc R U . . .
H12D H 0.846267 0.109581 0.784299 0.078 Uiso 1 1 calc R U . . .
C123 C 0.9081(7) 0.0437(10) 0.8545(8) 0.063(4) Uani 1 1 d . . . . .
H12E H 0.916297 -0.019138 0.869628 0.076 Uiso 1 1 calc R U . . .
H12F H 0.904540 0.081351 0.885733 0.076 Uiso 1 1 calc R U . . .
C124 C 0.9570(7) 0.0820(11) 0.8401(10) 0.085(6) Uani 1 1 d . . . . .
H12G H 0.991208 0.080699 0.876578 0.127 Uiso 1 1 calc R U . . .
H12H H 0.960522 0.044154 0.809469 0.127 Uiso 1 1 calc R U . . .
H12I H 0.948798 0.144357 0.825529 0.127 Uiso 1 1 calc R U . . .
C131 C 0.7906(4) 0.1419(7) 0.8601(5) 0.032(2) Uani 1 1 d . . . . .
H13A H 0.763012 0.188095 0.856827 0.039 Uiso 1 1 calc R U . . .
H13B H 0.820641 0.173120 0.855111 0.039 Uiso 1 1 calc R U . . .
C132 C 0.8136(5) 0.0999(8) 0.9240(6) 0.041(3) Uani 1 1 d . . . . .
H13C H 0.783126 0.080642 0.933214 0.049 Uiso 1 1 calc R U . . .
H13D H 0.835851 0.045885 0.925700 0.049 Uiso 1 1 calc R U . . .
C133 C 0.8485(5) 0.1691(9) 0.9696(5) 0.045(3) Uani 1 1 d . . . . .
H13E H 0.878181 0.188680 0.959093 0.054 Uiso 1 1 calc R U . . .
H13F H 0.865485 0.139692 1.009274 0.054 Uiso 1 1 calc R U . . .
C134 C 0.8169(6) 0.2542(9) 0.9742(6) 0.051(3) Uani 1 1 d . . . . .
H13G H 0.842064 0.295430 1.004403 0.077 Uiso 1 1 calc R U . . .
H13H H 0.800674 0.284954 0.935394 0.077 Uiso 1 1 calc R U . . .
H13I H 0.787960 0.235897 0.985646 0.077 Uiso 1 1 calc R U . . .
C141 C 0.7377(5) 0.1324(7) 0.7502(5) 0.034(2) Uani 1 1 d . . . . .
H14A H 0.711086 0.174064 0.754601 0.041 Uiso 1 1 calc R U . . .
H14B H 0.766728 0.170075 0.747499 0.041 Uiso 1 1 calc R U . . .
C142 C 0.7082(6) 0.0812(8) 0.6902(6) 0.045(3) Uani 1 1 d . . . . .
H14C H 0.735566 0.052952 0.678855 0.054 Uiso 1 1 calc R U . . .
H14D H 0.685276 0.032445 0.694799 0.054 Uiso 1 1 calc R U . . .
C143 C 0.6721(6) 0.1473(9) 0.6404(6) 0.049(3) Uani 1 1 d . . . . .
H14E H 0.650792 0.112001 0.603781 0.058 Uiso 1 1 calc R U . . .
H14F H 0.645885 0.176416 0.653055 0.058 Uiso 1 1 calc R U . . .
C144 C 0.7034(6) 0.2213(8) 0.6251(6) 0.052(3) Uani 1 1 d . . . . .
H14G H 0.677584 0.259897 0.593406 0.078 Uiso 1 1 calc R U . . .
H14H H 0.723841 0.257991 0.660702 0.078 Uiso 1 1 calc R U . . .
H14I H 0.728756 0.193463 0.611341 0.078 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
Mo1 O26 1.693(6) . ?
Mo1 O17 1.817(7) . ?
Mo1 O16 1.826(6) . ?
Mo1 O11 1.933(6) . ?
Mo1 O3 2.134(7) . ?
Mo1 O7 2.306(6) . ?
Mo2 O27 1.696(6) . ?
Mo2 O18 1.794(7) . ?
Mo2 O11 1.878(6) . ?
Mo2 O12 1.904(6) . ?
Mo2 O4 2.128(7) . ?
Mo2 O7 2.305(6) . ?
Mo3 O28 1.700(6) . ?
Mo3 O19 1.800(6) . ?
Mo3 O13 1.895(6) . ?
Mo3 O12 1.902(6) . ?
Mo3 O5 2.145(6) . ?
Mo3 O8 2.295(6) . ?
Mo4 O29 1.686(6) . ?
Mo4 O20 1.828(7) . ?
Mo4 O14 1.830(7) . ?
Mo4 O13 1.935(6) . ?
Mo4 O6 2.133(7) . ?
Mo4 O8 2.315(6) . ?
Mo5 O2 1.687(8) . ?
Mo5 O30 1.702(7) . ?
Mo5 O15 1.917(6) . ?
Mo5 O14 1.984(6) . ?
Mo5 O21 2.286(8) . ?
Mo5 O9 2.312(6) . ?
Mo6 O31 1.700(7) . ?
Mo6 O1 1.713(7) . ?
Mo6 O15 1.908(6) . ?
Mo6 O16 1.973(6) . ?
Mo6 O22 2.239(7) . ?
Mo6 O9 2.364(6) . ?
Mo7 O32 1.685(6) . ?
Mo7 O22 1.766(6) . ?
Mo7 O25 1.902(6) . ?
Mo7 O17 2.020(6) . ?
Mo7 O23 2.067(7) . ?
Mo7 O10 2.355(6) . ?
Mo8 O33 1.690(7) . ?
Mo8 O23 1.813(6) . ?
Mo8 O24 1.822(7) . ?
Mo8 O19 2.051(6) . ?
Mo8 O18 2.060(7) . ?
Mo8 O10 2.427(6) . ?
Mo9 O34 1.696(7) . ?
Mo9 O21 1.775(8) . ?
Mo9 O25 1.925(6) . ?
Mo9 O20 1.985(6) . ?
Mo9 O24 2.081(8) . ?
Mo9 O10 2.381(6) . ?
O3 C1 1.269(12) . ?
O4 C1 1.294(12) . ?
O5 C3 1.282(12) . ?
O6 C3 1.271(12) . ?
O7 P1 1.527(6) . ?
O8 P1 1.537(6) . ?
O9 P1 1.518(6) . ?
O10 P1 1.570(6) . ?
N2 C221 1.490(18) . ?
N2 C231 1.509(13) . ?
N2 C211 1.511(13) . ?
N2 C241 1.525(17) . ?
N3 C311 1.489(12) . ?
N3 C331 1.509(12) . ?
N3 C321 1.546(12) . ?
N3 C341 1.550(12) . ?
C1 C2 1.532(14) . ?
C3 C4 1.492(15) . ?
C211 C212 1.512(14) . ?
C212 C213 1.554(15) . ?
C213 C214 1.525(17) . ?
C221 C222 1.51(2) . ?
C222 C223 1.49(2) . ?
C223 C224 1.516(10) . ?
C231 C232 1.534(16) . ?
C232 C233 1.516(16) . ?
C233 C234 1.493(19) . ?
C241 C242 1.525(10) . ?
C242 C243 1.535(9) . ?
C243 C244 1.520(10) . ?
C311 C312 1.488(14) . ?
C312 C313 1.510(15) . ?
C313 C314 1.458(18) . ?
C321 C322 1.493(15) . ?
C322 C323 1.496(14) . ?
C323 C324 1.495(16) . ?
C331 C332 1.528(14) . ?
C332 C333 1.495(16) . ?
C333 C334 1.507(16) . ?
C341 C342 1.484(15) . ?
C342 C343 1.514(16) . ?
C343 C344 1.497(17) . ?
N1 C131 1.502(14) . ?
N1 C121 1.516(14) . ?
N1 C111 1.521(13) . ?
N1 C141 1.550(13) . ?
C111 C112 1.507(16) . ?
C112 C113 1.519(16) . ?
C113 C114 1.49(2) . ?
C121 C122 1.520(18) . ?
C122 C123 1.50(2) . ?
C123 C124 1.58(2) . ?
C131 C132 1.526(15) . ?
C132 C133 1.486(17) . ?
C133 C134 1.522(19) . ?
C141 C142 1.519(16) . ?
C142 C143 1.518(17) . ?
C143 C144 1.497(17) . ?

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
O26 Mo1 O17 104.5(3) . . ?
O26 Mo1 O16 102.4(3) . . ?
O17 Mo1 O16 94.2(3) . . ?
O26 Mo1 O11 98.0(3) . . ?
O17 Mo1 O11 92.5(3) . . ?
O16 Mo1 O11 156.2(3) . . ?
O26 Mo1 O3 92.9(3) . . ?
O17 Mo1 O3 162.0(2) . . ?
O16 Mo1 O3 86.5(3) . . ?
O11 Mo1 O3 80.3(3) . . ?
O26 Mo1 O7 166.2(3) . . ?
O17 Mo1 O7 87.4(2) . . ?
O16 Mo1 O7 83.4(2) . . ?
O11 Mo1 O7 74.1(2) . . ?
O3 Mo1 O7 74.8(2) . . ?
O27 Mo2 O18 104.7(3) . . ?
O27 Mo2 O11 99.8(3) . . ?
O18 Mo2 O11 95.2(3) . . ?
O27 Mo2 O12 101.4(3) . . ?
O18 Mo2 O12 92.2(3) . . ?
O11 Mo2 O12 154.9(3) . . ?
O27 Mo2 O4 93.3(3) . . ?
O18 Mo2 O4 161.9(3) . . ?
O11 Mo2 O4 81.9(3) . . ?
O12 Mo2 O4 83.6(3) . . ?
O27 Mo2 O7 168.2(3) . . ?
O18 Mo2 O7 86.5(3) . . ?
O11 Mo2 O7 75.1(2) . . ?
O12 Mo2 O7 81.4(2) . . ?
O4 Mo2 O7 75.5(2) . . ?
O28 Mo3 O19 104.2(3) . . ?
O28 Mo3 O13 99.8(3) . . ?
O19 Mo3 O13 94.9(3) . . ?
O28 Mo3 O12 100.8(3) . . ?
O19 Mo3 O12 92.4(3) . . ?
O13 Mo3 O12 155.7(3) . . ?
O28 Mo3 O5 93.8(3) . . ?
O19 Mo3 O5 162.0(3) . . ?
O13 Mo3 O5 81.5(3) . . ?
O12 Mo3 O5 84.4(3) . . ?
O28 Mo3 O8 168.1(3) . . ?
O19 Mo3 O8 87.1(3) . . ?
O13 Mo3 O8 75.0(2) . . ?
O12 Mo3 O8 82.3(2) . . ?
O5 Mo3 O8 74.9(2) . . ?
O29 Mo4 O20 103.9(3) . . ?
O29 Mo4 O14 102.2(3) . . ?
O20 Mo4 O14 94.2(3) . . ?
O29 Mo4 O13 99.2(3) . . ?
O20 Mo4 O13 91.7(3) . . ?
O14 Mo4 O13 155.7(3) . . ?
O29 Mo4 O6 93.8(3) . . ?
O20 Mo4 O6 161.7(3) . . ?
O14 Mo4 O6 86.5(3) . . ?
O13 Mo4 O6 80.7(3) . . ?
O29 Mo4 O8 167.6(3) . . ?
O20 Mo4 O8 86.9(3) . . ?
O14 Mo4 O8 82.9(2) . . ?
O13 Mo4 O8 73.8(2) . . ?
O6 Mo4 O8 75.1(2) . . ?
O2 Mo5 O30 103.8(4) . . ?
O2 Mo5 O15 100.7(3) . . ?
O30 Mo5 O15 98.7(3) . . ?
O2 Mo5 O14 96.7(3) . . ?
O30 Mo5 O14 99.2(3) . . ?
O15 Mo5 O14 151.2(3) . . ?
O2 Mo5 O21 167.1(3) . . ?
O30 Mo5 O21 88.1(3) . . ?
O15 Mo5 O21 82.1(3) . . ?
O14 Mo5 O21 76.2(3) . . ?
O2 Mo5 O9 90.9(3) . . ?
O30 Mo5 O9 164.7(3) . . ?
O15 Mo5 O9 73.7(2) . . ?
O14 Mo5 O9 83.3(2) . . ?
O21 Mo5 O9 77.8(2) . . ?
O31 Mo6 O1 103.4(3) . . ?
O31 Mo6 O15 100.4(3) . . ?
O1 Mo6 O15 99.5(3) . . ?
O31 Mo6 O16 100.6(3) . . ?
O1 Mo6 O16 95.7(3) . . ?
O15 Mo6 O16 150.4(3) . . ?
O31 Mo6 O22 86.7(3) . . ?
O1 Mo6 O22 169.0(3) . . ?
O15 Mo6 O22 82.8(3) . . ?
O16 Mo6 O22 77.8(2) . . ?
O31 Mo6 O9 162.3(3) . . ?
O1 Mo6 O9 93.9(3) . . ?
O15 Mo6 O9 72.6(2) . . ?
O16 Mo6 O9 81.1(2) . . ?
O22 Mo6 O9 76.4(2) . . ?
O32 Mo7 O22 105.4(3) . . ?
O32 Mo7 O25 101.4(3) . . ?
O22 Mo7 O25 97.7(3) . . ?
O32 Mo7 O17 98.0(3) . . ?
O22 Mo7 O17 87.2(3) . . ?
O25 Mo7 O17 157.9(2) . . ?
O32 Mo7 O23 100.0(3) . . ?
O22 Mo7 O23 153.3(3) . . ?
O25 Mo7 O23 85.0(3) . . ?
O17 Mo7 O23 81.3(3) . . ?
O32 Mo7 O10 169.7(3) . . ?
O22 Mo7 O10 84.3(2) . . ?
O25 Mo7 O10 73.3(2) . . ?
O17 Mo7 O10 85.9(2) . . ?
O23 Mo7 O10 71.0(2) . . ?
O33 Mo8 O23 103.0(3) . . ?
O33 Mo8 O24 102.9(3) . . ?
O23 Mo8 O24 97.3(3) . . ?
O33 Mo8 O19 99.8(3) . . ?
O23 Mo8 O19 153.9(3) . . ?
O24 Mo8 O19 89.8(3) . . ?
O33 Mo8 O18 99.8(3) . . ?
O23 Mo8 O18 89.3(3) . . ?
O24 Mo8 O18 154.2(3) . . ?
O19 Mo8 O18 74.3(2) . . ?
O33 Mo8 O10 174.3(3) . . ?
O23 Mo8 O10 73.3(3) . . ?
O24 Mo8 O10 73.6(3) . . ?
O19 Mo8 O10 84.8(2) . . ?
O18 Mo8 O10 84.6(2) . . ?
O34 Mo9 O21 105.9(4) . . ?
O34 Mo9 O25 99.5(3) . . ?
O21 Mo9 O25 97.5(3) . . ?
O34 Mo9 O20 100.0(3) . . ?
O21 Mo9 O20 88.6(3) . . ?
O25 Mo9 O20 157.0(3) . . ?
O34 Mo9 O24 99.2(3) . . ?
O21 Mo9 O24 154.3(3) . . ?
O25 Mo9 O24 83.5(3) . . ?
O20 Mo9 O24 81.6(3) . . ?
O34 Mo9 O10 167.2(3) . . ?
O21 Mo9 O10 85.2(2) . . ?
O25 Mo9 O10 72.3(2) . . ?
O20 Mo9 O10 86.3(2) . . ?
O24 Mo9 O10 70.6(2) . . ?
C1 O3 Mo1 131.9(6) . . ?
C1 O4 Mo2 129.6(6) . . ?
C3 O5 Mo3 130.5(6) . . ?
C3 O6 Mo4 131.9(6) . . ?
P1 O7 Mo2 128.7(3) . . ?
P1 O7 Mo1 127.1(3) . . ?
Mo2 O7 Mo1 91.2(2) . . ?
P1 O8 Mo3 127.8(3) . . ?
P1 O8 Mo4 127.5(3) . . ?
Mo3 O8 Mo4 91.7(2) . . ?
P1 O9 Mo5 131.3(3) . . ?
P1 O9 Mo6 131.2(3) . . ?
Mo5 O9 Mo6 89.1(2) . . ?
P1 O10 Mo7 124.5(3) . . ?
P1 O10 Mo9 123.4(3) . . ?
Mo7 O10 Mo9 90.4(2) . . ?
P1 O10 Mo8 125.7(3) . . ?
Mo7 O10 Mo8 91.2(2) . . ?
Mo9 O10 Mo8 91.4(2) . . ?
Mo2 O11 Mo1 119.6(3) . . ?
Mo3 O12 Mo2 139.3(3) . . ?
Mo3 O13 Mo4 119.5(3) . . ?
Mo4 O14 Mo5 155.2(4) . . ?
Mo6 O15 Mo5 118.2(3) . . ?
Mo1 O16 Mo6 154.7(4) . . ?
Mo1 O17 Mo7 141.8(3) . . ?
Mo2 O18 Mo8 152.4(4) . . ?
Mo3 O19 Mo8 152.0(4) . . ?
Mo4 O20 Mo9 141.7(4) . . ?
Mo9 O21 Mo5 151.9(3) . . ?
Mo7 O22 Mo6 154.5(3) . . ?
Mo8 O23 Mo7 123.4(4) . . ?
Mo8 O24 Mo9 123.6(4) . . ?
Mo7 O25 Mo9 122.8(3) . . ?
C221 N2 C231 112.1(11) . . ?
C221 N2 C211 111.8(9) . . ?
C231 N2 C211 106.2(8) . . ?
C221 N2 C241 104.5(9) . . ?
C231 N2 C241 111.0(10) . . ?
C211 N2 C241 111.3(11) . . ?
C311 N3 C331 111.6(8) . . ?
C311 N3 C321 107.9(7) . . ?
C331 N3 C321 110.2(7) . . ?
C311 N3 C341 111.0(7) . . ?
C331 N3 C341 108.2(7) . . ?
C321 N3 C341 107.9(7) . . ?
O3 C1 O4 125.9(9) . . ?
O3 C1 C2 117.9(9) . . ?
O4 C1 C2 116.2(9) . . ?
O6 C3 O5 125.6(10) . . ?
O6 C3 C4 117.8(9) . . ?
O5 C3 C4 116.6(9) . . ?
N2 C211 C212 115.1(9) . . ?
C211 C212 C213 109.4(9) . . ?
C214 C213 C212 111.8(10) . . ?
N2 C221 C222 115.5(9) . . ?
C223 C222 C221 103.4(12) . . ?
C222 C223 C224 112.6(16) . . ?
N2 C231 C232 115.1(9) . . ?
C233 C232 C231 110.8(11) . . ?
C234 C233 C232 114.7(13) . . ?
C242 C241 N2 117.0(12) . . ?
C241 C242 C243 112.8(9) . . ?
C244 C243 C242 113(2) . . ?
C312 C311 N3 116.0(8) . . ?
C311 C312 C313 112.4(10) . . ?
C314 C313 C312 114.3(11) . . ?
C322 C321 N3 114.1(8) . . ?
C321 C322 C323 113.6(9) . . ?
C324 C323 C322 114.2(10) . . ?
N3 C331 C332 116.5(9) . . ?
C333 C332 C331 112.1(10) . . ?
C332 C333 C334 113.6(10) . . ?
C342 C341 N3 119.3(8) . . ?
C341 C342 C343 109.9(9) . . ?
C344 C343 C342 115.7(10) . . ?
O9 P1 O7 110.9(3) . . ?
O9 P1 O8 111.4(3) . . ?
O7 P1 O8 111.6(3) . . ?
O9 P1 O10 109.7(3) . . ?
O7 P1 O10 106.3(3) . . ?
O8 P1 O10 106.6(3) . . ?
C131 N1 C121 114.6(9) . . ?
C131 N1 C111 112.2(8) . . ?
C121 N1 C111 104.9(8) . . ?
C131 N1 C141 105.4(7) . . ?
C121 N1 C141 109.8(9) . . ?
C111 N1 C141 110.0(9) . . ?
C112 C111 N1 116.2(9) . . ?
C111 C112 C113 110.3(10) . . ?
C114 C113 C112 112.8(13) . . ?
N1 C121 C122 115.4(10) . . ?
C123 C122 C121 115.1(13) . . ?
C122 C123 C124 109.2(14) . . ?
N1 C131 C132 114.6(9) . . ?
C133 C132 C131 109.7(9) . . ?
C132 C133 C134 114.4(10) . . ?
C142 C141 N1 117.4(8) . . ?
C143 C142 C141 110.2(10) . . ?
C144 C143 C142 114.8(11) . . ?

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
O27 Mo2 O11 Mo1 -170.1(4) . . . . ?
O18 Mo2 O11 Mo1 84.0(4) . . . . ?
O12 Mo2 O11 Mo1 -22.7(9) . . . . ?
O4 Mo2 O11 Mo1 -78.0(4) . . . . ?
O7 Mo2 O11 Mo1 -1.0(3) . . . . ?
O28 Mo3 O13 Mo4 169.6(4) . . . . ?
O19 Mo3 O13 Mo4 -85.1(4) . . . . ?
O12 Mo3 O13 Mo4 21.9(9) . . . . ?
O5 Mo3 O13 Mo4 77.1(4) . . . . ?
O8 Mo3 O13 Mo4 0.5(3) . . . . ?
O29 Mo4 O14 Mo5 -141.7(10) . . . . ?
O20 Mo4 O14 Mo5 -36.5(10) . . . . ?
O13 Mo4 O14 Mo5 67.0(14) . . . . ?
O6 Mo4 O14 Mo5 125.2(10) . . . . ?
O8 Mo4 O14 Mo5 49.8(10) . . . . ?
O26 Mo1 O16 Mo6 136.2(8) . . . . ?
O17 Mo1 O16 Mo6 30.4(9) . . . . ?
O11 Mo1 O16 Mo6 -75.6(12) . . . . ?
O3 Mo1 O16 Mo6 -131.6(9) . . . . ?
O7 Mo1 O16 Mo6 -56.5(8) . . . . ?
O26 Mo1 O17 Mo7 -133.3(5) . . . . ?
O16 Mo1 O17 Mo7 -29.3(6) . . . . ?
O11 Mo1 O17 Mo7 127.9(5) . . . . ?
O3 Mo1 O17 Mo7 62.1(11) . . . . ?
O7 Mo1 O17 Mo7 53.9(5) . . . . ?
O27 Mo2 O18 Mo8 146.8(7) . . . . ?
O11 Mo2 O18 Mo8 -111.5(7) . . . . ?
O12 Mo2 O18 Mo8 44.4(8) . . . . ?
O4 Mo2 O18 Mo8 -31.6(14) . . . . ?
O7 Mo2 O18 Mo8 -36.9(7) . . . . ?
O28 Mo3 O19 Mo8 -147.4(7) . . . . ?
O13 Mo3 O19 Mo8 111.2(7) . . . . ?
O12 Mo3 O19 Mo8 -45.6(7) . . . . ?
O5 Mo3 O19 Mo8 33.4(14) . . . . ?
O8 Mo3 O19 Mo8 36.5(7) . . . . ?
O29 Mo4 O20 Mo9 130.4(6) . . . . ?
O14 Mo4 O20 Mo9 26.6(6) . . . . ?
O13 Mo4 O20 Mo9 -129.7(6) . . . . ?
O6 Mo4 O20 Mo9 -65.1(11) . . . . ?
O8 Mo4 O20 Mo9 -56.0(6) . . . . ?
O34 Mo9 O21 Mo5 138.3(7) . . . . ?
O25 Mo9 O21 Mo5 -119.5(7) . . . . ?
O20 Mo9 O21 Mo5 38.3(7) . . . . ?
O24 Mo9 O21 Mo5 -29.0(11) . . . . ?
O10 Mo9 O21 Mo5 -48.2(7) . . . . ?
O32 Mo7 O22 Mo6 -130.7(8) . . . . ?
O25 Mo7 O22 Mo6 125.2(8) . . . . ?
O17 Mo7 O22 Mo6 -33.2(8) . . . . ?
O23 Mo7 O22 Mo6 31.1(12) . . . . ?
O10 Mo7 O22 Mo6 53.0(8) . . . . ?
O33 Mo8 O23 Mo7 166.1(4) . . . . ?
O24 Mo8 O23 Mo7 60.9(5) . . . . ?
O19 Mo8 O23 Mo7 -43.8(8) . . . . ?
O18 Mo8 O23 Mo7 -94.1(4) . . . . ?
O10 Mo8 O23 Mo7 -9.5(3) . . . . ?
O33 Mo8 O24 Mo9 -167.4(4) . . . . ?
O23 Mo8 O24 Mo9 -62.2(4) . . . . ?
O19 Mo8 O24 Mo9 92.6(4) . . . . ?
O18 Mo8 O24 Mo9 41.4(8) . . . . ?
O10 Mo8 O24 Mo9 7.9(3) . . . . ?
Mo1 O3 C1 O4 2.5(14) . . . . ?
Mo1 O3 C1 C2 -178.1(7) . . . . ?
Mo2 O4 C1 O3 -1.7(13) . . . . ?
Mo2 O4 C1 C2 178.9(7) . . . . ?
Mo4 O6 C3 O5 0.2(14) . . . . ?
Mo4 O6 C3 C4 -179.7(6) . . . . ?
Mo3 O5 C3 O6 -1.6(14) . . . . ?
Mo3 O5 C3 C4 178.4(6) . . . . ?
C221 N2 C211 C212 -51.2(14) . . . . ?
C231 N2 C211 C212 -173.8(11) . . . . ?
C241 N2 C211 C212 65.3(14) . . . . ?
N2 C211 C212 C213 -178.0(11) . . . . ?
C211 C212 C213 C214 -173.6(11) . . . . ?
C231 N2 C221 C222 57.8(12) . . . . ?
C211 N2 C221 C222 -61.4(12) . . . . ?
C241 N2 C221 C222 178.1(10) . . . . ?
N2 C221 C222 C223 177.9(10) . . . . ?
C221 C222 C223 C224 175.5(13) . . . . ?
C221 N2 C231 C232 55.3(16) . . . . ?
C211 N2 C231 C232 177.7(13) . . . . ?
C241 N2 C231 C232 -61.1(17) . . . . ?
N2 C231 C232 C233 165.7(13) . . . . ?
C231 C232 C233 C234 58(2) . . . . ?
C221 N2 C241 C242 -179.8(13) . . . . ?
C231 N2 C241 C242 -58.8(17) . . . . ?
C211 N2 C241 C242 59.4(16) . . . . ?
N2 C241 C242 C243 177.8(15) . . . . ?
C241 C242 C243 C244 -109(2) . . . . ?
C331 N3 C311 C312 64.4(12) . . . . ?
C321 N3 C311 C312 -174.4(9) . . . . ?
C341 N3 C311 C312 -56.3(12) . . . . ?
N3 C311 C312 C313 -179.5(10) . . . . ?
C311 C312 C313 C314 177.0(13) . . . . ?
C311 N3 C321 C322 -58.1(11) . . . . ?
C331 N3 C321 C322 63.9(10) . . . . ?
C341 N3 C321 C322 -178.1(8) . . . . ?
N3 C321 C322 C323 -159.1(9) . . . . ?
C321 C322 C323 C324 -176.2(10) . . . . ?
C311 N3 C331 C332 168.0(9) . . . . ?
C321 N3 C331 C332 48.1(11) . . . . ?
C341 N3 C331 C332 -69.7(11) . . . . ?
N3 C331 C332 C333 160.3(9) . . . . ?
C331 C332 C333 C334 167.4(10) . . . . ?
C311 N3 C341 C342 -51.7(12) . . . . ?
C331 N3 C341 C342 -174.4(9) . . . . ?
C321 N3 C341 C342 66.4(11) . . . . ?
N3 C341 C342 C343 163.5(9) . . . . ?
C341 C342 C343 C344 178.7(10) . . . . ?
Mo5 O9 P1 O7 -172.4(4) . . . . ?
Mo6 O9 P1 O7 49.7(6) . . . . ?
Mo5 O9 P1 O8 -47.3(6) . . . . ?
Mo6 O9 P1 O8 174.8(4) . . . . ?
Mo5 O9 P1 O10 70.4(5) . . . . ?
Mo6 O9 P1 O10 -67.5(5) . . . . ?
Mo2 O7 P1 O9 174.5(4) . . . . ?
Mo1 O7 P1 O9 -55.7(5) . . . . ?
Mo2 O7 P1 O8 49.6(5) . . . . ?
Mo1 O7 P1 O8 179.4(4) . . . . ?
Mo2 O7 P1 O10 -66.2(5) . . . . ?
Mo1 O7 P1 O10 63.5(5) . . . . ?
Mo3 O8 P1 O9 -173.7(4) . . . . ?
Mo4 O8 P1 O9 56.4(5) . . . . ?
Mo3 O8 P1 O7 -49.0(5) . . . . ?
Mo4 O8 P1 O7 -179.0(4) . . . . ?
Mo3 O8 P1 O10 66.7(5) . . . . ?
Mo4 O8 P1 O10 -63.3(5) . . . . ?
Mo7 O10 P1 O9 57.9(4) . . . . ?
Mo9 O10 P1 O9 -59.6(4) . . . . ?
Mo8 O10 P1 O9 179.7(3) . . . . ?
Mo7 O10 P1 O7 -62.1(4) . . . . ?
Mo9 O10 P1 O7 -179.7(3) . . . . ?
Mo8 O10 P1 O7 59.6(4) . . . . ?
Mo7 O10 P1 O8 178.6(3) . . . . ?
Mo9 O10 P1 O8 61.1(4) . . . . ?
Mo8 O10 P1 O8 -59.6(4) . . . . ?
C131 N1 C111 C112 60.7(12) . . . . ?
C121 N1 C111 C112 -174.3(11) . . . . ?
C141 N1 C111 C112 -56.2(12) . . . . ?
N1 C111 C112 C113 -168.6(10) . . . . ?
C111 C112 C113 C114 -177.0(14) . . . . ?
C131 N1 C121 C122 -54.6(15) . . . . ?
C111 N1 C121 C122 -178.1(12) . . . . ?
C141 N1 C121 C122 63.8(15) . . . . ?
N1 C121 C122 C123 102.1(14) . . . . ?
C121 C122 C123 C124 175.7(12) . . . . ?
C121 N1 C131 C132 -66.2(12) . . . . ?
C111 N1 C131 C132 53.3(12) . . . . ?
C141 N1 C131 C132 172.9(9) . . . . ?
N1 C131 C132 C133 168.3(10) . . . . ?
C131 C132 C133 C134 63.6(13) . . . . ?
C131 N1 C141 C142 179.3(10) . . . . ?
C121 N1 C141 C142 55.5(13) . . . . ?
C111 N1 C141 C142 -59.6(13) . . . . ?
N1 C141 C142 C143 165.1(10) . . . . ?
C141 C142 C143 C144 64.3(15) . . . . ?

_refine_diff_density_max         6.538
_refine_diff_density_min         -2.052
_refine_diff_density_rms         0.247



####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2282517'
loop_
_audit_author_name
_audit_author_address
'Kosuke Suzuki'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2023-08-24 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            'C66 H126 Cu Mo9 N5 O39 P3'
_chemical_formula_weight         2633.62

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

_cell_length_a                   27.4763(4)
_cell_length_b                   21.2915(3)
_cell_length_c                   17.3843(3)
_cell_angle_alpha                90.0
_cell_angle_beta                 105.5757(15)
_cell_angle_gamma                90.0
_cell_volume                     9796.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    47230
_cell_measurement_theta_min      2.2590
_cell_measurement_theta_max      31.1260


_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_F_000             5284
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.454
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94948
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            72602
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.868
_diffrn_reflns_theta_max         31.184
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.822
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.708
_diffrn_reflns_point_group_measured_fraction_full 0.945
_reflns_number_total             22455
_reflns_number_gt                21155
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.722
_reflns_Friedel_fraction_max     0.594
_reflns_Friedel_fraction_full    0.891

_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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)+(0.0611P)²+34.4978P] 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_abs_structure_details 
;
 Flack x determined using 8472 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         22455
_refine_ls_number_parameters     1108
_refine_ls_number_restraints     245
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.1024
_refine_ls_wR_factor_gt          0.1002
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.008
_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
Mo1 Mo 0.52993(2) 0.31167(3) 0.70438(3) 0.01650(11) Uani 1 1 d . . . . .
Mo2 Mo 0.52685(2) 0.15452(2) 0.69635(3) 0.01763(11) Uani 1 1 d . . . . .
Mo3 Mo 0.44200(2) 0.07619(2) 0.53177(3) 0.01622(11) Uani 1 1 d . . . . .
Mo4 Mo 0.36784(2) 0.15614(2) 0.37949(3) 0.01476(11) Uani 1 1 d . . . . .
Mo5 Mo 0.35512(2) 0.32846(2) 0.40341(3) 0.01437(11) Uani 1 1 d . . . . .
Mo6 Mo 0.43236(2) 0.40160(2) 0.55536(3) 0.01444(11) Uani 1 1 d . . . . .
Mo7 Mo 0.54866(2) 0.32377(3) 0.50708(3) 0.01600(11) Uani 1 1 d . . . . .
Mo8 Mo 0.55152(2) 0.16430(3) 0.49382(3) 0.01689(11) Uani 1 1 d . . . . .
Mo9 Mo 0.47001(2) 0.25148(3) 0.35035(3) 0.01524(11) Uani 1 1 d . . . . .
Cu1 Cu 0.35216(4) 0.19614(4) 0.67438(6) 0.02324(18) Uani 1 1 d . . . . .
P1 P 0.44734(6) 0.23840(7) 0.53973(10) 0.0111(3) Uani 1 1 d . . . . .
P2 P 0.45737(7) 0.23207(8) 0.79354(11) 0.0211(3) Uani 1 1 d . . . . .
P3 P 0.32176(7) 0.10808(8) 0.52625(12) 0.0208(3) Uani 1 1 d . . . . .
O1 O 0.38397(18) 0.3984(2) 0.6011(3) 0.0196(9) Uani 1 1 d . . . . .
O2 O 0.31148(18) 0.3308(2) 0.4580(3) 0.0210(10) Uani 1 1 d . . . . .
O3 O 0.4014(2) 0.2372(2) 0.7564(4) 0.0277(11) Uani 1 1 d . . . . .
O4 O 0.3098(2) 0.1550(2) 0.5847(3) 0.0262(11) Uani 1 1 d . . . . .
O5 O 0.48457(19) 0.2911(2) 0.7768(3) 0.0212(10) Uani 1 1 d . . . . .
O6 O 0.4796(2) 0.1715(2) 0.7685(3) 0.0252(11) Uani 1 1 d . . . . .
O7 O 0.37270(19) 0.0759(2) 0.5612(3) 0.0231(10) Uani 1 1 d . . . . .
O8 O 0.31651(18) 0.1379(2) 0.4455(3) 0.0222(10) Uani 1 1 d . . . . .
O9 O 0.47426(18) 0.2356(2) 0.6287(3) 0.0155(9) Uani 1 1 d . . . . .
O10 O 0.41516(17) 0.1802(2) 0.5123(3) 0.0145(8) Uani 1 1 d . . . . .
O11 O 0.41422(16) 0.2973(2) 0.5206(3) 0.0143(8) Uani 1 1 d . . . . .
O12 O 0.48861(17) 0.24185(19) 0.4925(3) 0.0133(8) Uani 1 1 d . . . . .
O13 O 0.55839(19) 0.2298(2) 0.7411(3) 0.0219(10) Uani 1 1 d . . . . .
O14 O 0.47203(19) 0.1022(2) 0.6370(3) 0.0188(9) Uani 1 1 d . . . . .
O15 O 0.39748(17) 0.0802(2) 0.4249(3) 0.0172(9) Uani 1 1 d . . . . .
O16 O 0.34727(17) 0.2397(2) 0.3809(3) 0.0181(9) Uani 1 1 d . . . . .
O17 O 0.39568(17) 0.4006(2) 0.4468(3) 0.0169(9) Uani 1 1 d . . . . .
O18 O 0.48219(18) 0.3666(2) 0.6502(3) 0.0175(9) Uani 1 1 d . . . . .
O19 O 0.56017(18) 0.3085(2) 0.6218(3) 0.0197(9) Uani 1 1 d . . . . .
O20 O 0.55353(18) 0.1561(2) 0.6125(3) 0.0194(9) Uani 1 1 d . . . . .
O21 O 0.49533(18) 0.1020(2) 0.4977(3) 0.0184(9) Uani 1 1 d . . . . .
O22 O 0.42412(18) 0.1813(2) 0.3494(3) 0.0177(9) Uani 1 1 d . . . . .
O23 O 0.42242(17) 0.3047(2) 0.3585(3) 0.0173(9) Uani 1 1 d . . . . .
O24 O 0.49842(17) 0.3745(2) 0.5105(3) 0.0164(9) Uani 1 1 d . . . . .
O25 O 0.58586(19) 0.2380(2) 0.5156(3) 0.0205(10) Uani 1 1 d . . . . .
O26 O 0.52195(18) 0.1791(2) 0.3893(3) 0.0188(9) Uani 1 1 d . . . . .
O27 O 0.52715(18) 0.3045(2) 0.3960(3) 0.0192(9) Uani 1 1 d . . . . .
O28 O 0.5694(2) 0.3590(2) 0.7711(3) 0.0240(10) Uani 1 1 d . . . . .
O29 O 0.5640(2) 0.1011(2) 0.7562(3) 0.0249(11) Uani 1 1 d . . . . .
O30 O 0.4496(2) -0.0026(2) 0.5398(3) 0.0250(10) Uani 1 1 d . . . . .
O31 O 0.33003(18) 0.1289(2) 0.2926(3) 0.0216(10) Uani 1 1 d . . . . .
O32 O 0.32382(19) 0.3591(2) 0.3130(3) 0.0220(10) Uani 1 1 d . . . . .
O33 O 0.45074(19) 0.4781(2) 0.5650(3) 0.0211(10) Uani 1 1 d . . . . .
O34 O 0.59817(19) 0.3706(3) 0.5081(3) 0.0255(11) Uani 1 1 d . . . . .
O35 O 0.59687(19) 0.1123(2) 0.4890(3) 0.0249(10) Uani 1 1 d . . . . .
O36 O 0.4706(2) 0.2531(2) 0.2536(3) 0.0247(11) Uani 1 1 d . . . . .
N31 N 0.3448(3) 0.1294(3) 0.7499(5) 0.0330(15) Uani 1 1 d . U . . .
C11 C 0.4679(4) 0.2295(5) 0.9002(5) 0.043(2) Uani 1 1 d . U . . .
C12 C 0.4958(7) 0.2690(6) 0.9491(7) 0.078(3) Uani 1 1 d . U . . .
H12 H 0.512911 0.300897 0.928434 0.093 Uiso 1 1 calc R U . . .
C13 C 0.5017(9) 0.2664(7) 1.0316(9) 0.094(4) Uani 1 1 d . U . . .
H13 H 0.524788 0.293162 1.067397 0.113 Uiso 1 1 calc R U . . .
C14 C 0.4732(7) 0.2242(7) 1.0583(9) 0.077(3) Uani 1 1 d . U . . .
H14 H 0.473202 0.225480 1.112945 0.093 Uiso 1 1 calc R U . . .
C15 C 0.4454(7) 0.1817(9) 1.0119(9) 0.090(4) Uani 1 1 d . U . . .
H15 H 0.427336 0.151405 1.033394 0.108 Uiso 1 1 calc R U . . .
C16 C 0.4429(7) 0.1815(8) 0.9313(8) 0.084(4) Uani 1 1 d . U . . .
H16 H 0.424671 0.149552 0.897275 0.100 Uiso 1 1 calc R U . . .
C21 C 0.2742(3) 0.0476(4) 0.5093(5) 0.0300(17) Uani 1 1 d . . . . .
C22 C 0.2272(4) 0.0576(6) 0.4606(10) 0.070(4) Uani 1 1 d . . . . .
H22 H 0.220093 0.097533 0.435675 0.084 Uiso 1 1 calc R U . . .
C23 C 0.1889(5) 0.0129(7) 0.4452(11) 0.082(5) Uani 1 1 d . . . . .
H23 H 0.156635 0.021729 0.410276 0.099 Uiso 1 1 calc R U . . .
C24 C 0.1995(6) -0.0452(6) 0.4823(10) 0.080(5) Uani 1 1 d . . . . .
H24 H 0.174184 -0.076833 0.473932 0.096 Uiso 1 1 calc R U . . .
C26 C 0.2840(5) -0.0112(6) 0.5421(8) 0.065(4) Uani 1 1 d . . . . .
H26 H 0.317354 -0.020754 0.572764 0.078 Uiso 1 1 calc R U . . .
C31 C 0.3208(5) 0.1414(6) 0.8046(8) 0.064(3) Uani 1 1 d . U . . .
H31 H 0.307015 0.182204 0.805786 0.077 Uiso 1 1 calc R U . . .
C32 C 0.3145(5) 0.0984(5) 0.8597(8) 0.064(3) Uani 1 1 d . U . . .
H32 H 0.295351 0.108843 0.895918 0.076 Uiso 1 1 calc R U . . .
C33 C 0.3356(5) 0.0413(5) 0.8621(7) 0.054(2) Uani 1 1 d . U . . .
H33 H 0.333896 0.011299 0.901743 0.065 Uiso 1 1 calc R U . . .
C34 C 0.3593(7) 0.0289(6) 0.8056(9) 0.080(3) Uani 1 1 d . U . . .
H34 H 0.375275 -0.010623 0.805585 0.096 Uiso 1 1 calc R U . . .
C35 C 0.3607(6) 0.0728(5) 0.7473(8) 0.068(3) Uani 1 1 d . U . . .
H35 H 0.373921 0.060765 0.704199 0.081 Uiso 1 1 calc R U . . .
C25B C 0.2476(7) -0.0564(6) 0.5321(12) 0.096(6) Uani 1 1 d . . . . .
H25B H 0.255148 -0.095419 0.559175 0.116 Uiso 1 1 calc R U . . .
O1W O 0.3418(2) 0.2753(2) 0.6138(4) 0.0277(11) Uani 1 1 d . . . . .
N1 N 0.4501(3) 0.5054(3) 0.3091(4) 0.0353(16) Uani 1 1 d . . . . .
C111 C 0.4219(4) 0.5674(4) 0.2931(5) 0.038(2) Uani 1 1 d . . . . .
H11A H 0.409468 0.573375 0.234581 0.046 Uiso 1 1 calc R U . . .
H11B H 0.445955 0.601818 0.314399 0.046 Uiso 1 1 calc R U . . .
C112 C 0.3768(4) 0.5733(5) 0.3293(6) 0.046(2) Uani 1 1 d . . . . .
H11C H 0.350709 0.542055 0.303930 0.055 Uiso 1 1 calc R U . . .
H11D H 0.388180 0.563642 0.387109 0.055 Uiso 1 1 calc R U . . .
C113 C 0.3540(5) 0.6376(6) 0.3181(9) 0.068(4) Uani 1 1 d . . . . .
H11E H 0.380112 0.668062 0.345694 0.082 Uiso 1 1 calc R U . . .
H11F H 0.345071 0.647755 0.260422 0.082 Uiso 1 1 calc R U . . .
C114 C 0.3093(7) 0.6471(7) 0.3466(9) 0.082(5) Uani 1 1 d . . . . .
H11G H 0.297626 0.690530 0.336323 0.123 Uiso 1 1 calc R U . . .
H11H H 0.282545 0.618336 0.318563 0.123 Uiso 1 1 calc R U . . .
H11I H 0.317696 0.638707 0.404105 0.123 Uiso 1 1 calc R U . . .
C121 C 0.4873(4) 0.5023(4) 0.2597(5) 0.039(2) Uani 1 1 d . . . . .
H12A H 0.505970 0.542507 0.265322 0.047 Uiso 1 1 calc R U . . .
H12B H 0.468372 0.497760 0.202843 0.047 Uiso 1 1 calc R U . . .
C122 C 0.5256(4) 0.4485(4) 0.2818(6) 0.042(2) Uani 1 1 d . . . . .
H12C H 0.550378 0.458471 0.333140 0.050 Uiso 1 1 calc R U . . .
H12D H 0.507671 0.409609 0.289305 0.050 Uiso 1 1 calc R U . . .
C123 C 0.5532(4) 0.4371(6) 0.2196(8) 0.057(3) Uani 1 1 d . . . . .
H12E H 0.572534 0.475224 0.213609 0.068 Uiso 1 1 calc R U . . .
H12F H 0.528532 0.428598 0.167587 0.068 Uiso 1 1 calc R U . . .
C124 C 0.5896(5) 0.3810(7) 0.2428(9) 0.075(4) Uani 1 1 d . . . . .
H12G H 0.607252 0.374391 0.201390 0.112 Uiso 1 1 calc R U . . .
H12H H 0.614335 0.389742 0.293864 0.112 Uiso 1 1 calc R U . . .
H12I H 0.570391 0.343177 0.247903 0.112 Uiso 1 1 calc R U . . .
C131 C 0.4125(4) 0.4506(4) 0.2856(6) 0.039(2) Uani 1 1 d . . . . .
H13A H 0.431432 0.410688 0.298125 0.047 Uiso 1 1 calc R U . . .
H13B H 0.388652 0.452595 0.319369 0.047 Uiso 1 1 calc R U . . .
C132 C 0.3825(4) 0.4489(5) 0.2002(6) 0.048(2) Uani 1 1 d . . . . .
H13C H 0.385864 0.489503 0.174403 0.057 Uiso 1 1 calc R U . . .
H13D H 0.346307 0.442489 0.197096 0.057 Uiso 1 1 calc R U . . .
C133 C 0.4014(7) 0.3944(7) 0.1548(8) 0.079(5) Uani 1 1 d . . . . .
H13E H 0.437528 0.400672 0.157823 0.095 Uiso 1 1 calc R U . . .
H13F H 0.397790 0.353703 0.180223 0.095 Uiso 1 1 calc R U . . .
C134 C 0.3704(6) 0.3935(7) 0.0674(8) 0.075(4) Uani 1 1 d . . . . .
H13G H 0.382349 0.359384 0.039259 0.112 Uiso 1 1 calc R U . . .
H13H H 0.334670 0.386833 0.064576 0.112 Uiso 1 1 calc R U . . .
H13I H 0.374322 0.433700 0.042224 0.112 Uiso 1 1 calc R U . . .
C141 C 0.4758(4) 0.4989(4) 0.3972(5) 0.044(2) Uani 1 1 d . . . . .
H14A H 0.492137 0.457153 0.406982 0.053 Uiso 1 1 calc R U . . .
H14B H 0.449831 0.500817 0.427080 0.053 Uiso 1 1 calc R U . . .
C142 C 0.5155(5) 0.5494(4) 0.4295(6) 0.049(3) Uani 1 1 d . . . . .
H14C H 0.531562 0.561790 0.387168 0.059 Uiso 1 1 calc R U . . .
H14D H 0.498890 0.586978 0.444438 0.059 Uiso 1 1 calc R U . . .
C143 C 0.5560(4) 0.5262(4) 0.5021(6) 0.042(2) Uani 1 1 d . . . . .
H14E H 0.539953 0.512854 0.544039 0.051 Uiso 1 1 calc R U . . .
H14F H 0.573364 0.489395 0.486917 0.051 Uiso 1 1 calc R U . . .
C144 C 0.5938(5) 0.5768(6) 0.5342(8) 0.058(3) Uani 1 1 d . . . . .
H14G H 0.619431 0.560947 0.580773 0.087 Uiso 1 1 calc R U . . .
H14H H 0.610007 0.589605 0.492889 0.087 Uiso 1 1 calc R U . . .
H14I H 0.576641 0.613034 0.549936 0.087 Uiso 1 1 calc R U . . .
N2 N 0.7080(3) 0.2600(3) 0.7259(5) 0.0329(16) Uani 1 1 d . . . . .
C211 C 0.7187(4) 0.2552(5) 0.8159(6) 0.044(2) Uani 1 1 d . U . . .
H21A H 0.735095 0.214212 0.832889 0.052 Uiso 1 1 calc R U . . .
H21B H 0.743226 0.288390 0.840272 0.052 Uiso 1 1 calc R U . . .
C212 C 0.6742(4) 0.2609(7) 0.8489(7) 0.063(3) Uani 1 1 d . U . . .
H21C H 0.645787 0.236612 0.814848 0.076 Uiso 1 1 calc R U . . .
H21D H 0.663799 0.305495 0.846943 0.076 Uiso 1 1 calc R U . . .
C213 C 0.6845(6) 0.2380(9) 0.9326(10) 0.086(4) Uani 1 1 d . U . . .
H21E H 0.710652 0.264725 0.967883 0.104 Uiso 1 1 calc R U . . .
H21F H 0.697689 0.194482 0.935822 0.104 Uiso 1 1 calc R U . . .
C214 C 0.6371(8) 0.2393(11) 0.9607(14) 0.114(5) Uani 1 1 d . U . . .
H21G H 0.644721 0.224074 1.015815 0.171 Uiso 1 1 calc R U . . .
H21H H 0.624346 0.282484 0.958235 0.171 Uiso 1 1 calc R U . . .
H21I H 0.611400 0.212331 0.926215 0.171 Uiso 1 1 calc R U . . .
C221 C 0.6796(3) 0.3201(4) 0.6946(7) 0.043(2) Uani 1 1 d . . . . .
H22A H 0.648064 0.321083 0.711942 0.052 Uiso 1 1 calc R U . . .
H22B H 0.669746 0.318751 0.635496 0.052 Uiso 1 1 calc R U . . .
C222 C 0.7085(4) 0.3810(4) 0.7214(7) 0.046(2) Uani 1 1 d . . . . .
H22C H 0.736589 0.385066 0.696027 0.055 Uiso 1 1 calc R U . . .
H22D H 0.722865 0.380888 0.780039 0.055 Uiso 1 1 calc R U . . .
C223 C 0.6715(4) 0.4362(5) 0.6965(8) 0.052(3) Uani 1 1 d . . . . .
H22E H 0.655334 0.434355 0.638303 0.062 Uiso 1 1 calc R U . . .
H22F H 0.644742 0.433528 0.724664 0.062 Uiso 1 1 calc R U . . .
C224 C 0.7002(5) 0.4980(5) 0.7172(10) 0.072(4) Uani 1 1 d . . . . .
H22G H 0.676630 0.533207 0.701311 0.108 Uiso 1 1 calc R U . . .
H22H H 0.715859 0.499838 0.774854 0.108 Uiso 1 1 calc R U . . .
H22I H 0.726425 0.500663 0.688704 0.108 Uiso 1 1 calc R U . . .
C231 C 0.6746(4) 0.2063(4) 0.6852(6) 0.040(2) Uani 1 1 d . . . . .
H23A H 0.671825 0.207493 0.627267 0.048 Uiso 1 1 calc R U . . .
H23B H 0.640339 0.212028 0.692257 0.048 Uiso 1 1 calc R U . . .
C232 C 0.6947(4) 0.1420(4) 0.7181(8) 0.054(3) Uani 1 1 d . . . . .
H23C H 0.732125 0.143167 0.732791 0.065 Uiso 1 1 calc R U . . .
H23D H 0.684311 0.133909 0.767429 0.065 Uiso 1 1 calc R U . . .
C233 C 0.6771(4) 0.0883(5) 0.6613(8) 0.054(3) Uani 1 1 d . . . . .
H23E H 0.640296 0.092450 0.636554 0.065 Uiso 1 1 calc R U . . .
H23F H 0.682858 0.048279 0.691440 0.065 Uiso 1 1 calc R U . . .
C234 C 0.7047(5) 0.0863(7) 0.5955(9) 0.069(4) Uani 1 1 d . . . . .
H23G H 0.692162 0.050771 0.559780 0.103 Uiso 1 1 calc R U . . .
H23H H 0.698499 0.125495 0.564830 0.103 Uiso 1 1 calc R U . . .
H23I H 0.741042 0.081343 0.619694 0.103 Uiso 1 1 calc R U . . .
C241 C 0.7581(3) 0.2588(4) 0.7051(5) 0.0317(18) Uani 1 1 d . . . . .
H24A H 0.778703 0.294186 0.733192 0.038 Uiso 1 1 calc R U . . .
H24B H 0.775764 0.219559 0.727185 0.038 Uiso 1 1 calc R U . . .
C242 C 0.7575(4) 0.2625(5) 0.6180(6) 0.045(2) Uani 1 1 d . . . . .
H24C H 0.738272 0.300052 0.593367 0.054 Uiso 1 1 calc R U . . .
H24D H 0.740557 0.224871 0.589454 0.054 Uiso 1 1 calc R U . . .
C243 C 0.8119(4) 0.2664(7) 0.6108(9) 0.068(4) Uani 1 1 d . . . . .
H24E H 0.828610 0.304329 0.638750 0.082 Uiso 1 1 calc R U . . .
H24F H 0.831221 0.229127 0.636325 0.082 Uiso 1 1 calc R U . . .
C244 C 0.8115(8) 0.2691(9) 0.5231(12) 0.100(6) Uani 1 1 d . . . . .
H24G H 0.846312 0.271542 0.518843 0.149 Uiso 1 1 calc R U . . .
H24H H 0.795301 0.231204 0.495835 0.149 Uiso 1 1 calc R U . . .
H24I H 0.792696 0.306242 0.498254 0.149 Uiso 1 1 calc R U . . .
N3 N 0.5928(2) 0.0860(3) 0.2441(4) 0.0284(13) Uani 1 1 d . U . . .
C311 C 0.5431(4) 0.0641(8) 0.2510(8) 0.069(3) Uani 1 1 d D U . . .
H31A H 0.544377 0.066176 0.308406 0.082 Uiso 1 1 calc R U . . .
H31B H 0.540674 0.019062 0.236355 0.082 Uiso 1 1 calc R U . . .
C312 C 0.4942(4) 0.0934(6) 0.2069(8) 0.071(3) Uani 1 1 d D U . . .
H31C H 0.488158 0.087387 0.148594 0.086 Uiso 1 1 calc R U . . .
H31D H 0.494258 0.138911 0.218334 0.086 Uiso 1 1 calc R U . . .
C313 C 0.4529(4) 0.0587(5) 0.2380(7) 0.054(3) Uani 1 1 d D U . . .
H31E H 0.451402 0.012961 0.227086 0.065 Uiso 1 1 calc R U . . .
H31F H 0.455789 0.066729 0.295126 0.065 Uiso 1 1 calc R U . . .
C314 C 0.4099(5) 0.0952(6) 0.1818(7) 0.069(3) Uani 1 1 d D U . . .
H31G H 0.377548 0.081525 0.189721 0.104 Uiso 1 1 calc R U . . .
H31H H 0.414473 0.140218 0.193286 0.104 Uiso 1 1 calc R U . . .
H31I H 0.410158 0.087336 0.126367 0.104 Uiso 1 1 calc R U . . .
C321 C 0.5921(5) 0.1045(6) 0.1651(8) 0.075(3) Uani 1 1 d D U . . .
H32A H 0.627662 0.112768 0.165690 0.090 Uiso 1 1 calc R U . . .
H32B H 0.574516 0.145558 0.155776 0.090 Uiso 1 1 calc R U . . .
C322 C 0.5706(5) 0.0666(8) 0.0939(7) 0.078(3) Uani 1 1 d D U . . .
H32C H 0.563345 0.028440 0.121496 0.093 Uiso 1 1 calc R U . . .
H32D H 0.537412 0.087956 0.076709 0.093 Uiso 1 1 calc R U . . .
C323 C 0.5694(6) 0.0371(9) 0.0176(7) 0.100(4) Uani 1 1 d D U . . .
H32E H 0.561793 -0.007685 0.024058 0.120 Uiso 1 1 calc R U . . .
H32F H 0.604753 0.038449 0.013933 0.120 Uiso 1 1 calc R U . . .
C324 C 0.5385(6) 0.0546(9) -0.0615(7) 0.096(5) Uani 1 1 d D U . . .
H32G H 0.545828 0.026397 -0.101508 0.144 Uiso 1 1 calc R U . . .
H32H H 0.502661 0.051283 -0.063028 0.144 Uiso 1 1 calc R U . . .
H32I H 0.546136 0.097971 -0.073274 0.144 Uiso 1 1 calc R U . . .
C331 C 0.5984(5) 0.1391(6) 0.2992(8) 0.079(3) Uani 1 1 d D U . . .
H33A H 0.566602 0.163630 0.283705 0.095 Uiso 1 1 calc R U . . .
H33B H 0.601094 0.121779 0.353050 0.095 Uiso 1 1 calc R U . . .
C332 C 0.6401(6) 0.1831(6) 0.3064(10) 0.098(4) Uani 1 1 d D U . . .
H33C H 0.643192 0.179188 0.251166 0.118 Uiso 1 1 calc R U . . .
H33D H 0.667436 0.155823 0.337850 0.118 Uiso 1 1 calc R U . . .
C333 C 0.6660(7) 0.2432(6) 0.3259(11) 0.100(4) Uani 1 1 d D U . . .
H33E H 0.650408 0.271317 0.280675 0.120 Uiso 1 1 calc R U . . .
H33F H 0.701010 0.235597 0.322831 0.120 Uiso 1 1 calc R U . . .
C334 C 0.6711(8) 0.2819(9) 0.3994(10) 0.102(5) Uani 1 1 d D U . . .
H33G H 0.690544 0.319930 0.396130 0.153 Uiso 1 1 calc R U . . .
H33H H 0.637496 0.293616 0.403827 0.153 Uiso 1 1 calc R U . . .
H33I H 0.688698 0.257473 0.446483 0.153 Uiso 1 1 calc R U . . .
C341 C 0.6311(6) 0.0415(7) 0.2803(8) 0.090(4) Uani 1 1 d D U . . .
H34A H 0.662179 0.056028 0.267155 0.108 Uiso 1 1 calc R U . . .
H34B H 0.621276 0.001792 0.250599 0.108 Uiso 1 1 calc R U . . .
C342 C 0.6469(7) 0.0239(8) 0.3655(9) 0.104(5) Uani 1 1 d D U . . .
H34C H 0.617090 0.008612 0.381694 0.125 Uiso 1 1 calc R U . . .
H34D H 0.659879 0.061655 0.397769 0.125 Uiso 1 1 calc R U . . .
C343 C 0.6878(6) -0.0270(7) 0.3836(8) 0.087(4) Uani 1 1 d D U . . .
H34E H 0.687408 -0.044096 0.436443 0.104 Uiso 1 1 calc R U . . .
H34F H 0.674578 -0.060886 0.344616 0.104 Uiso 1 1 calc R U . . .
C344 C 0.7428(7) -0.0210(7) 0.3863(9) 0.086(4) Uani 1 1 d . U . . .
H34G H 0.759393 -0.061868 0.399544 0.129 Uiso 1 1 calc R U . . .
H34H H 0.745884 -0.007199 0.334076 0.129 Uiso 1 1 calc R U . . .
H34I H 0.758875 0.009801 0.427052 0.129 Uiso 1 1 calc R U . . .
O1A O 0.2649(5) 0.2475(5) 0.6971(8) 0.091(3) Uani 1 1 d . U . . .
O2A O 0.1862(7) 0.2711(8) 0.6456(10) 0.135(5) Uani 1 1 d . U . . .
N1A N 0.2212(7) 0.2336(8) 0.6629(10) 0.096(3) Uani 1 1 d . U . . .
C1A C 0.2063(7) 0.1663(9) 0.6391(13) 0.103(5) Uani 1 1 d . U . . .
H1AA H 0.170041 0.164390 0.612468 0.155 Uiso 1 1 calc R U . . .
H1AB H 0.225369 0.151198 0.602516 0.155 Uiso 1 1 calc R U . . .
H1AC H 0.213829 0.139724 0.686884 0.155 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
Mo1 O28 1.691(5) . ?
Mo1 O18 1.820(5) . ?
Mo1 O19 1.842(5) . ?
Mo1 O13 1.946(5) . ?
Mo1 O5 2.043(5) . ?
Mo1 O9 2.370(5) . ?
Mo2 O29 1.687(5) . ?
Mo2 O20 1.799(5) . ?
Mo2 O13 1.888(5) . ?
Mo2 O14 1.934(5) . ?
Mo2 O6 2.064(5) . ?
Mo2 O9 2.353(4) . ?
Mo3 O30 1.691(5) . ?
Mo3 O21 1.807(5) . ?
Mo3 O14 1.877(5) . ?
Mo3 O15 1.933(5) . ?
Mo3 O7 2.100(5) . ?
Mo3 O10 2.330(4) . ?
Mo4 O31 1.690(5) . ?
Mo4 O22 1.840(5) . ?
Mo4 O16 1.868(5) . ?
Mo4 O15 1.886(5) . ?
Mo4 O8 2.080(5) . ?
Mo4 O10 2.381(5) . ?
Mo5 O32 1.706(5) . ?
Mo5 O2 1.718(5) . ?
Mo5 O17 1.928(5) . ?
Mo5 O16 1.931(5) . ?
Mo5 O23 2.249(5) . ?
Mo5 O11 2.335(5) . ?
Mo6 O33 1.699(5) . ?
Mo6 O1 1.724(5) . ?
Mo6 O17 1.886(5) . ?
Mo6 O18 1.983(5) . ?
Mo6 O24 2.236(5) . ?
Mo6 O11 2.321(4) . ?
Mo7 O34 1.683(5) . ?
Mo7 O24 1.766(5) . ?
Mo7 O27 1.906(5) . ?
Mo7 O19 1.961(5) . ?
Mo7 O25 2.079(5) . ?
Mo7 O12 2.367(4) . ?
Mo8 O35 1.685(5) . ?
Mo8 O26 1.808(5) . ?
Mo8 O25 1.818(5) . ?
Mo8 O21 2.051(5) . ?
Mo8 O20 2.056(5) . ?
Mo8 O12 2.386(4) . ?
Mo9 O36 1.687(5) . ?
Mo9 O23 1.765(5) . ?
Mo9 O27 1.924(5) . ?
Mo9 O22 1.952(5) . ?
Mo9 O26 2.085(5) . ?
Mo9 O12 2.395(5) . ?
Cu1 O4 1.892(6) . ?
Cu1 O3 1.895(6) . ?
Cu1 O1W 1.967(5) . ?
Cu1 N31 1.981(7) . ?
P1 O10 1.523(5) . ?
P1 O9 1.525(5) . ?
P1 O11 1.532(5) . ?
P1 O12 1.570(5) . ?
P2 O3 1.503(6) . ?
P2 O5 1.530(5) . ?
P2 O6 1.540(5) . ?
P2 C11 1.798(8) . ?
P3 O8 1.512(5) . ?
P3 O4 1.523(6) . ?
P3 O7 1.530(5) . ?
P3 C21 1.802(8) . ?
N31 C35 1.288(12) . ?
N31 C31 1.319(13) . ?
C11 C12 1.292(17) . ?
C11 C16 1.418(17) . ?
C12 C13 1.401(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.35(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.31(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(19) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.357(15) . ?
C21 C26 1.370(14) . ?
C22 C23 1.391(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.39(2) . ?
C23 H23 0.9500 . ?
C24 C25B 1.39(2) . ?
C24 H24 0.9500 . ?
C26 C25B 1.365(17) . ?
C26 H26 0.9500 . ?
C31 C32 1.369(15) . ?
C31 H31 0.9500 . ?
C32 C33 1.342(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.341(15) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(15) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C25B H25B 0.9500 . ?
N1 C121 1.502(12) . ?
N1 C141 1.511(11) . ?
N1 C111 1.520(12) . ?
N1 C131 1.540(11) . ?
C111 C112 1.538(14) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C112 C113 1.497(16) . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C113 C114 1.46(2) . ?
C113 H11E 0.9900 . ?
C113 H11F 0.9900 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C121 C122 1.532(14) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C122 C123 1.498(15) . ?
C122 H12C 0.9900 . ?
C122 H12D 0.9900 . ?
C123 C124 1.542(17) . ?
C123 H12E 0.9900 . ?
C123 H12F 0.9900 . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C131 C132 1.493(13) . ?
C131 H13A 0.9900 . ?
C131 H13B 0.9900 . ?
C132 C133 1.567(19) . ?
C132 H13C 0.9900 . ?
C132 H13D 0.9900 . ?
C133 C134 1.530(17) . ?
C133 H13E 0.9900 . ?
C133 H13F 0.9900 . ?
C134 H13G 0.9800 . ?
C134 H13H 0.9800 . ?
C134 H13I 0.9800 . ?
C141 C142 1.527(13) . ?
C141 H14A 0.9900 . ?
C141 H14B 0.9900 . ?
C142 C143 1.522(14) . ?
C142 H14C 0.9900 . ?
C142 H14D 0.9900 . ?
C143 C144 1.496(13) . ?
C143 H14E 0.9900 . ?
C143 H14F 0.9900 . ?
C144 H14G 0.9800 . ?
C144 H14H 0.9800 . ?
C144 H14I 0.9800 . ?
N2 C241 1.512(12) . ?
N2 C211 1.517(12) . ?
N2 C231 1.518(11) . ?
N2 C221 1.523(10) . ?
C211 C212 1.487(16) . ?
C211 H21A 0.9900 . ?
C211 H21B 0.9900 . ?
C212 C213 1.49(2) . ?
C212 H21C 0.9900 . ?
C212 H21D 0.9900 . ?
C213 C214 1.51(2) . ?
C213 H21E 0.9900 . ?
C213 H21F 0.9900 . ?
C214 H21G 0.9800 . ?
C214 H21H 0.9800 . ?
C214 H21I 0.9800 . ?
C221 C222 1.527(13) . ?
C221 H22A 0.9900 . ?
C221 H22B 0.9900 . ?
C222 C223 1.538(13) . ?
C222 H22C 0.9900 . ?
C222 H22D 0.9900 . ?
C223 C224 1.525(16) . ?
C223 H22E 0.9900 . ?
C223 H22F 0.9900 . ?
C224 H22G 0.9800 . ?
C224 H22H 0.9800 . ?
C224 H22I 0.9800 . ?
C231 C232 1.528(13) . ?
C231 H23A 0.9900 . ?
C231 H23B 0.9900 . ?
C232 C233 1.503(16) . ?
C232 H23C 0.9900 . ?
C232 H23D 0.9900 . ?
C233 C234 1.535(19) . ?
C233 H23E 0.9900 . ?
C233 H23F 0.9900 . ?
C234 H23G 0.9800 . ?
C234 H23H 0.9800 . ?
C234 H23I 0.9800 . ?
C241 C242 1.511(14) . ?
C241 H24A 0.9900 . ?
C241 H24B 0.9900 . ?
C242 C243 1.537(15) . ?
C242 H24C 0.9900 . ?
C242 H24D 0.9900 . ?
C243 C244 1.52(2) . ?
C243 H24E 0.9900 . ?
C243 H24F 0.9900 . ?
C244 H24G 0.9800 . ?
C244 H24H 0.9800 . ?
C244 H24I 0.9800 . ?
N3 C321 1.424(15) . ?
N3 C341 1.431(14) . ?
N3 C331 1.463(14) . ?
N3 C311 1.478(13) . ?
C311 C312 1.491(11) . ?
C311 H31A 0.9900 . ?
C311 H31B 0.9900 . ?
C312 C313 1.568(11) . ?
C312 H31C 0.9900 . ?
C312 H31D 0.9900 . ?
C313 C314 1.528(11) . ?
C313 H31E 0.9900 . ?
C313 H31F 0.9900 . ?
C314 H31G 0.9800 . ?
C314 H31H 0.9800 . ?
C314 H31I 0.9800 . ?
C321 C322 1.464(11) . ?
C321 H32A 0.9900 . ?
C321 H32B 0.9900 . ?
C322 C323 1.458(11) . ?
C322 H32C 0.9900 . ?
C322 H32D 0.9900 . ?
C323 C324 1.459(12) . ?
C323 H32E 0.9900 . ?
C323 H32F 0.9900 . ?
C324 H32G 0.9800 . ?
C324 H32H 0.9800 . ?
C324 H32I 0.9800 . ?
C331 C332 1.459(12) . ?
C331 H33A 0.9900 . ?
C331 H33B 0.9900 . ?
C332 C333 1.460(11) . ?
C332 H33C 0.9900 . ?
C332 H33D 0.9900 . ?
C333 C334 1.496(12) . ?
C333 H33E 0.9900 . ?
C333 H33F 0.9900 . ?
C334 H33G 0.9800 . ?
C334 H33H 0.9800 . ?
C334 H33I 0.9800 . ?
C341 C342 1.477(12) . ?
C341 H34A 0.9900 . ?
C341 H34B 0.9900 . ?
C342 C343 1.531(11) . ?
C342 H34C 0.9900 . ?
C342 H34D 0.9900 . ?
C343 C344 1.51(2) . ?
C343 H34E 0.9900 . ?
C343 H34F 0.9900 . ?
C344 H34G 0.9800 . ?
C344 H34H 0.9800 . ?
C344 H34I 0.9800 . ?
O1A N1A 1.22(2) . ?
O2A N1A 1.226(19) . ?
N1A C1A 1.52(2) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O28 Mo1 O18 102.3(2) . . ?
O28 Mo1 O19 102.4(2) . . ?
O18 Mo1 O19 91.9(2) . . ?
O28 Mo1 O13 100.5(2) . . ?
O18 Mo1 O13 156.3(2) . . ?
O19 Mo1 O13 89.8(2) . . ?
O28 Mo1 O5 95.2(2) . . ?
O18 Mo1 O5 89.0(2) . . ?
O19 Mo1 O5 161.8(2) . . ?
O13 Mo1 O5 82.2(2) . . ?
O28 Mo1 O9 170.9(2) . . ?
O18 Mo1 O9 83.35(18) . . ?
O19 Mo1 O9 84.34(18) . . ?
O13 Mo1 O9 73.28(18) . . ?
O5 Mo1 O9 77.67(17) . . ?
O29 Mo2 O20 101.7(2) . . ?
O29 Mo2 O13 100.6(2) . . ?
O20 Mo2 O13 94.4(2) . . ?
O29 Mo2 O14 101.3(2) . . ?
O20 Mo2 O14 90.4(2) . . ?
O13 Mo2 O14 156.1(2) . . ?
O29 Mo2 O6 96.8(2) . . ?
O20 Mo2 O6 161.5(2) . . ?
O13 Mo2 O6 84.0(2) . . ?
O14 Mo2 O6 84.2(2) . . ?
O29 Mo2 O9 172.3(2) . . ?
O20 Mo2 O9 84.85(19) . . ?
O13 Mo2 O9 74.66(19) . . ?
O14 Mo2 O9 82.52(18) . . ?
O6 Mo2 O9 76.92(18) . . ?
O30 Mo3 O21 103.6(2) . . ?
O30 Mo3 O14 101.5(2) . . ?
O21 Mo3 O14 92.7(2) . . ?
O30 Mo3 O15 98.9(2) . . ?
O21 Mo3 O15 91.8(2) . . ?
O14 Mo3 O15 157.4(2) . . ?
O30 Mo3 O7 94.4(2) . . ?
O21 Mo3 O7 161.59(19) . . ?
O14 Mo3 O7 87.3(2) . . ?
O15 Mo3 O7 81.6(2) . . ?
O30 Mo3 O10 169.1(2) . . ?
O21 Mo3 O10 85.22(18) . . ?
O14 Mo3 O10 84.29(18) . . ?
O15 Mo3 O10 74.02(18) . . ?
O7 Mo3 O10 76.46(17) . . ?
O31 Mo4 O22 102.0(2) . . ?
O31 Mo4 O16 102.9(2) . . ?
O22 Mo4 O16 90.4(2) . . ?
O31 Mo4 O15 99.9(2) . . ?
O22 Mo4 O15 93.9(2) . . ?
O16 Mo4 O15 155.4(2) . . ?
O31 Mo4 O8 94.8(2) . . ?
O22 Mo4 O8 163.2(2) . . ?
O16 Mo4 O8 85.3(2) . . ?
O15 Mo4 O8 83.7(2) . . ?
O31 Mo4 O10 170.1(2) . . ?
O22 Mo4 O10 86.07(18) . . ?
O16 Mo4 O10 82.58(18) . . ?
O15 Mo4 O10 73.55(18) . . ?
O8 Mo4 O10 77.25(18) . . ?
O32 Mo5 O2 104.1(2) . . ?
O32 Mo5 O17 98.7(2) . . ?
O2 Mo5 O17 100.2(2) . . ?
O32 Mo5 O16 100.8(2) . . ?
O2 Mo5 O16 94.8(2) . . ?
O17 Mo5 O16 151.70(19) . . ?
O32 Mo5 O23 91.4(2) . . ?
O2 Mo5 O23 163.5(2) . . ?
O17 Mo5 O23 82.64(18) . . ?
O16 Mo5 O23 76.54(18) . . ?
O32 Mo5 O11 166.7(2) . . ?
O2 Mo5 O11 87.2(2) . . ?
O17 Mo5 O11 72.06(17) . . ?
O16 Mo5 O11 84.95(18) . . ?
O23 Mo5 O11 78.17(16) . . ?
O33 Mo6 O1 103.8(2) . . ?
O33 Mo6 O17 100.0(2) . . ?
O1 Mo6 O17 101.0(2) . . ?
O33 Mo6 O18 99.0(2) . . ?
O1 Mo6 O18 92.7(2) . . ?
O17 Mo6 O18 153.06(19) . . ?
O33 Mo6 O24 92.0(2) . . ?
O1 Mo6 O24 161.7(2) . . ?
O17 Mo6 O24 85.02(19) . . ?
O18 Mo6 O24 75.47(18) . . ?
O33 Mo6 O11 168.5(2) . . ?
O1 Mo6 O11 86.78(19) . . ?
O17 Mo6 O11 73.08(17) . . ?
O18 Mo6 O11 84.78(17) . . ?
O24 Mo6 O11 78.43(16) . . ?
O34 Mo7 O24 105.9(2) . . ?
O34 Mo7 O27 99.7(2) . . ?
O24 Mo7 O27 97.6(2) . . ?
O34 Mo7 O19 100.2(2) . . ?
O24 Mo7 O19 88.9(2) . . ?
O27 Mo7 O19 156.4(2) . . ?
O34 Mo7 O25 98.0(2) . . ?
O24 Mo7 O25 155.3(2) . . ?
O27 Mo7 O25 84.1(2) . . ?
O19 Mo7 O25 80.78(19) . . ?
O34 Mo7 O12 167.4(2) . . ?
O24 Mo7 O12 85.71(18) . . ?
O27 Mo7 O12 73.50(18) . . ?
O19 Mo7 O12 84.50(18) . . ?
O25 Mo7 O12 71.07(17) . . ?
O35 Mo8 O26 101.7(2) . . ?
O35 Mo8 O25 103.2(2) . . ?
O26 Mo8 O25 97.3(2) . . ?
O35 Mo8 O21 98.6(2) . . ?
O26 Mo8 O21 90.4(2) . . ?
O25 Mo8 O21 154.8(2) . . ?
O35 Mo8 O20 100.0(2) . . ?
O26 Mo8 O20 155.1(2) . . ?
O25 Mo8 O20 89.5(2) . . ?
O21 Mo8 O20 74.33(19) . . ?
O35 Mo8 O12 175.8(2) . . ?
O26 Mo8 O12 74.98(18) . . ?
O25 Mo8 O12 74.86(19) . . ?
O21 Mo8 O12 84.16(16) . . ?
O20 Mo8 O12 83.82(17) . . ?
O36 Mo9 O23 105.8(2) . . ?
O36 Mo9 O27 100.0(2) . . ?
O23 Mo9 O27 97.5(2) . . ?
O36 Mo9 O22 100.8(2) . . ?
O23 Mo9 O22 90.1(2) . . ?
O27 Mo9 O22 155.0(2) . . ?
O36 Mo9 O26 98.6(2) . . ?
O23 Mo9 O26 154.9(2) . . ?
O27 Mo9 O26 83.6(2) . . ?
O22 Mo9 O26 79.72(19) . . ?
O36 Mo9 O12 167.0(2) . . ?
O23 Mo9 O12 85.95(19) . . ?
O27 Mo9 O12 72.55(18) . . ?
O22 Mo9 O12 84.36(18) . . ?
O26 Mo9 O12 70.37(17) . . ?
O4 Cu1 O3 172.2(3) . . ?
O4 Cu1 O1W 89.2(2) . . ?
O3 Cu1 O1W 88.8(2) . . ?
O4 Cu1 N31 93.7(3) . . ?
O3 Cu1 N31 90.7(3) . . ?
O1W Cu1 N31 160.6(3) . . ?
O10 P1 O9 111.6(3) . . ?
O10 P1 O11 109.7(3) . . ?
O9 P1 O11 110.5(3) . . ?
O10 P1 O12 108.3(2) . . ?
O9 P1 O12 108.1(3) . . ?
O11 P1 O12 108.6(2) . . ?
O3 P2 O5 110.8(3) . . ?
O3 P2 O6 112.2(3) . . ?
O5 P2 O6 112.6(3) . . ?
O3 P2 C11 107.9(4) . . ?
O5 P2 C11 105.6(4) . . ?
O6 P2 C11 107.5(4) . . ?
O8 P3 O4 111.1(3) . . ?
O8 P3 O7 114.0(3) . . ?
O4 P3 O7 111.6(3) . . ?
O8 P3 C21 105.4(4) . . ?
O4 P3 C21 107.5(3) . . ?
O7 P3 C21 106.9(3) . . ?
P2 O3 Cu1 137.0(4) . . ?
P3 O4 Cu1 131.2(3) . . ?
P2 O5 Mo1 134.7(3) . . ?
P2 O6 Mo2 132.9(3) . . ?
P3 O7 Mo3 134.0(3) . . ?
P3 O8 Mo4 132.9(3) . . ?
P1 O9 Mo2 127.0(2) . . ?
P1 O9 Mo1 126.9(2) . . ?
Mo2 O9 Mo1 90.32(17) . . ?
P1 O10 Mo3 126.4(3) . . ?
P1 O10 Mo4 126.8(3) . . ?
Mo3 O10 Mo4 90.33(15) . . ?
P1 O11 Mo6 130.8(3) . . ?
P1 O11 Mo5 131.0(3) . . ?
Mo6 O11 Mo5 90.30(15) . . ?
P1 O12 Mo7 124.0(2) . . ?
P1 O12 Mo8 125.9(2) . . ?
Mo7 O12 Mo8 91.51(16) . . ?
P1 O12 Mo9 124.0(3) . . ?
Mo7 O12 Mo9 89.80(15) . . ?
Mo8 O12 Mo9 91.27(15) . . ?
Mo2 O13 Mo1 121.7(3) . . ?
Mo3 O14 Mo2 140.0(3) . . ?
Mo4 O15 Mo3 122.0(2) . . ?
Mo4 O16 Mo5 156.5(3) . . ?
Mo6 O17 Mo5 119.8(2) . . ?
Mo1 O18 Mo6 155.8(3) . . ?
Mo1 O19 Mo7 143.4(3) . . ?
Mo2 O20 Mo8 155.2(3) . . ?
Mo3 O21 Mo8 153.0(3) . . ?
Mo4 O22 Mo9 144.1(3) . . ?
Mo9 O23 Mo5 150.2(2) . . ?
Mo7 O24 Mo6 152.2(2) . . ?
Mo8 O25 Mo7 121.7(3) . . ?
Mo8 O26 Mo9 122.6(2) . . ?
Mo7 O27 Mo9 122.7(3) . . ?
C35 N31 C31 116.6(9) . . ?
C35 N31 Cu1 123.4(7) . . ?
C31 N31 Cu1 119.9(6) . . ?
C12 C11 C16 118.8(11) . . ?
C12 C11 P2 124.2(9) . . ?
C16 C11 P2 117.0(9) . . ?
C11 C12 C13 122.3(13) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C14 C13 C12 117.3(15) . . ?
C14 C13 H13 121.3 . . ?
C12 C13 H13 121.3 . . ?
C15 C14 C13 122.8(13) . . ?
C15 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
C14 C15 C16 119.2(15) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C11 119.0(15) . . ?
C15 C16 H16 120.5 . . ?
C11 C16 H16 120.5 . . ?
C22 C21 C26 116.9(9) . . ?
C22 C21 P3 121.0(7) . . ?
C26 C21 P3 122.1(8) . . ?
C21 C22 C23 123.7(13) . . ?
C21 C22 H22 118.1 . . ?
C23 C22 H22 118.1 . . ?
C24 C23 C22 117.9(15) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
C23 C24 C25B 119.0(11) . . ?
C23 C24 H24 120.5 . . ?
C25B C24 H24 120.5 . . ?
C25B C26 C21 122.4(14) . . ?
C25B C26 H26 118.8 . . ?
C21 C26 H26 118.8 . . ?
N31 C31 C32 123.8(10) . . ?
N31 C31 H31 118.1 . . ?
C32 C31 H31 118.1 . . ?
C33 C32 C31 119.6(10) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C34 C33 C32 116.4(9) . . ?
C34 C33 H33 121.8 . . ?
C32 C33 H33 121.8 . . ?
C33 C34 C35 121.2(10) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
N31 C35 C34 121.8(10) . . ?
N31 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C26 C25B C24 120.0(14) . . ?
C26 C25B H25B 120.0 . . ?
C24 C25B H25B 120.0 . . ?
C121 N1 C141 111.8(8) . . ?
C121 N1 C111 109.0(6) . . ?
C141 N1 C111 109.9(7) . . ?
C121 N1 C131 109.1(7) . . ?
C141 N1 C131 107.3(6) . . ?
C111 N1 C131 109.6(7) . . ?
N1 C111 C112 115.1(7) . . ?
N1 C111 H11A 108.5 . . ?
C112 C111 H11A 108.5 . . ?
N1 C111 H11B 108.5 . . ?
C112 C111 H11B 108.5 . . ?
H11A C111 H11B 107.5 . . ?
C113 C112 C111 112.0(9) . . ?
C113 C112 H11C 109.2 . . ?
C111 C112 H11C 109.2 . . ?
C113 C112 H11D 109.2 . . ?
C111 C112 H11D 109.2 . . ?
H11C C112 H11D 107.9 . . ?
C114 C113 C112 116.3(11) . . ?
C114 C113 H11E 108.2 . . ?
C112 C113 H11E 108.2 . . ?
C114 C113 H11F 108.2 . . ?
C112 C113 H11F 108.2 . . ?
H11E C113 H11F 107.4 . . ?
C113 C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
N1 C121 C122 114.6(7) . . ?
N1 C121 H12A 108.6 . . ?
C122 C121 H12A 108.6 . . ?
N1 C121 H12B 108.6 . . ?
C122 C121 H12B 108.6 . . ?
H12A C121 H12B 107.6 . . ?
C123 C122 C121 112.7(8) . . ?
C123 C122 H12C 109.0 . . ?
C121 C122 H12C 109.0 . . ?
C123 C122 H12D 109.0 . . ?
C121 C122 H12D 109.0 . . ?
H12C C122 H12D 107.8 . . ?
C122 C123 C124 110.8(10) . . ?
C122 C123 H12E 109.5 . . ?
C124 C123 H12E 109.5 . . ?
C122 C123 H12F 109.5 . . ?
C124 C123 H12F 109.5 . . ?
H12E C123 H12F 108.1 . . ?
C123 C124 H12G 109.5 . . ?
C123 C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
C123 C124 H12I 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
C132 C131 N1 115.7(7) . . ?
C132 C131 H13A 108.3 . . ?
N1 C131 H13A 108.3 . . ?
C132 C131 H13B 108.3 . . ?
N1 C131 H13B 108.3 . . ?
H13A C131 H13B 107.4 . . ?
C131 C132 C133 110.5(10) . . ?
C131 C132 H13C 109.6 . . ?
C133 C132 H13C 109.6 . . ?
C131 C132 H13D 109.6 . . ?
C133 C132 H13D 109.6 . . ?
H13C C132 H13D 108.1 . . ?
C134 C133 C132 109.8(12) . . ?
C134 C133 H13E 109.7 . . ?
C132 C133 H13E 109.7 . . ?
C134 C133 H13F 109.7 . . ?
C132 C133 H13F 109.7 . . ?
H13E C133 H13F 108.2 . . ?
C133 C134 H13G 109.5 . . ?
C133 C134 H13H 109.5 . . ?
H13G C134 H13H 109.5 . . ?
C133 C134 H13I 109.5 . . ?
H13G C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
N1 C141 C142 113.7(7) . . ?
N1 C141 H14A 108.8 . . ?
C142 C141 H14A 108.8 . . ?
N1 C141 H14B 108.8 . . ?
C142 C141 H14B 108.8 . . ?
H14A C141 H14B 107.7 . . ?
C143 C142 C141 111.6(8) . . ?
C143 C142 H14C 109.3 . . ?
C141 C142 H14C 109.3 . . ?
C143 C142 H14D 109.3 . . ?
C141 C142 H14D 109.3 . . ?
H14C C142 H14D 108.0 . . ?
C144 C143 C142 110.8(8) . . ?
C144 C143 H14E 109.5 . . ?
C142 C143 H14E 109.5 . . ?
C144 C143 H14F 109.5 . . ?
C142 C143 H14F 109.5 . . ?
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 . . ?
C241 N2 C211 108.0(6) . . ?
C241 N2 C231 110.5(7) . . ?
C211 N2 C231 110.7(7) . . ?
C241 N2 C221 110.1(7) . . ?
C211 N2 C221 111.3(8) . . ?
C231 N2 C221 106.2(6) . . ?
C212 C211 N2 116.2(8) . . ?
C212 C211 H21A 108.2 . . ?
N2 C211 H21A 108.2 . . ?
C212 C211 H21B 108.2 . . ?
N2 C211 H21B 108.2 . . ?
H21A C211 H21B 107.4 . . ?
C211 C212 C213 112.9(10) . . ?
C211 C212 H21C 109.0 . . ?
C213 C212 H21C 109.0 . . ?
C211 C212 H21D 109.0 . . ?
C213 C212 H21D 109.0 . . ?
H21C C212 H21D 107.8 . . ?
C212 C213 C214 110.9(14) . . ?
C212 C213 H21E 109.5 . . ?
C214 C213 H21E 109.5 . . ?
C212 C213 H21F 109.5 . . ?
C214 C213 H21F 109.5 . . ?
H21E C213 H21F 108.1 . . ?
C213 C214 H21G 109.5 . . ?
C213 C214 H21H 109.5 . . ?
H21G C214 H21H 109.5 . . ?
C213 C214 H21I 109.5 . . ?
H21G C214 H21I 109.5 . . ?
H21H C214 H21I 109.5 . . ?
N2 C221 C222 115.4(7) . . ?
N2 C221 H22A 108.4 . . ?
C222 C221 H22A 108.4 . . ?
N2 C221 H22B 108.4 . . ?
C222 C221 H22B 108.4 . . ?
H22A C221 H22B 107.5 . . ?
C221 C222 C223 108.2(8) . . ?
C221 C222 H22C 110.1 . . ?
C223 C222 H22C 110.0 . . ?
C221 C222 H22D 110.0 . . ?
C223 C222 H22D 110.0 . . ?
H22C C222 H22D 108.4 . . ?
C224 C223 C222 109.5(8) . . ?
C224 C223 H22E 109.8 . . ?
C222 C223 H22E 109.8 . . ?
C224 C223 H22F 109.8 . . ?
C222 C223 H22F 109.8 . . ?
H22E C223 H22F 108.2 . . ?
C223 C224 H22G 109.5 . . ?
C223 C224 H22H 109.5 . . ?
H22G C224 H22H 109.5 . . ?
C223 C224 H22I 109.5 . . ?
H22G C224 H22I 109.5 . . ?
H22H C224 H22I 109.5 . . ?
N2 C231 C232 112.9(7) . . ?
N2 C231 H23A 109.0 . . ?
C232 C231 H23A 109.0 . . ?
N2 C231 H23B 109.0 . . ?
C232 C231 H23B 109.0 . . ?
H23A C231 H23B 107.8 . . ?
C233 C232 C231 114.5(9) . . ?
C233 C232 H23C 108.6 . . ?
C231 C232 H23C 108.6 . . ?
C233 C232 H23D 108.6 . . ?
C231 C232 H23D 108.6 . . ?
H23C C232 H23D 107.6 . . ?
C232 C233 C234 111.9(10) . . ?
C232 C233 H23E 109.2 . . ?
C234 C233 H23E 109.2 . . ?
C232 C233 H23F 109.2 . . ?
C234 C233 H23F 109.2 . . ?
H23E C233 H23F 107.9 . . ?
C233 C234 H23G 109.5 . . ?
C233 C234 H23H 109.5 . . ?
H23G C234 H23H 109.5 . . ?
C233 C234 H23I 109.5 . . ?
H23G C234 H23I 109.5 . . ?
H23H C234 H23I 109.5 . . ?
C242 C241 N2 118.1(7) . . ?
C242 C241 H24A 107.8 . . ?
N2 C241 H24A 107.8 . . ?
C242 C241 H24B 107.8 . . ?
N2 C241 H24B 107.8 . . ?
H24A C241 H24B 107.1 . . ?
C241 C242 C243 109.6(9) . . ?
C241 C242 H24C 109.8 . . ?
C243 C242 H24C 109.8 . . ?
C241 C242 H24D 109.8 . . ?
C243 C242 H24D 109.8 . . ?
H24C C242 H24D 108.2 . . ?
C244 C243 C242 109.8(12) . . ?
C244 C243 H24E 109.7 . . ?
C242 C243 H24E 109.7 . . ?
C244 C243 H24F 109.7 . . ?
C242 C243 H24F 109.7 . . ?
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 C341 115.1(9) . . ?
C321 N3 C331 112.9(8) . . ?
C341 N3 C331 106.7(10) . . ?
C321 N3 C311 113.1(9) . . ?
C341 N3 C311 110.0(10) . . ?
C331 N3 C311 97.3(9) . . ?
N3 C311 C312 123.4(11) . . ?
N3 C311 H31A 106.5 . . ?
C312 C311 H31A 106.5 . . ?
N3 C311 H31B 106.5 . . ?
C312 C311 H31B 106.5 . . ?
H31A C311 H31B 106.5 . . ?
C311 C312 C313 105.1(10) . . ?
C311 C312 H31C 110.7 . . ?
C313 C312 H31C 110.7 . . ?
C311 C312 H31D 110.7 . . ?
C313 C312 H31D 110.7 . . ?
H31C C312 H31D 108.8 . . ?
C314 C313 C312 92.7(10) . . ?
C314 C313 H31E 113.2 . . ?
C312 C313 H31E 113.2 . . ?
C314 C313 H31F 113.2 . . ?
C312 C313 H31F 113.2 . . ?
H31E C313 H31F 110.5 . . ?
C313 C314 H31G 109.5 . . ?
C313 C314 H31H 109.5 . . ?
H31G C314 H31H 109.5 . . ?
C313 C314 H31I 109.5 . . ?
H31G C314 H31I 109.5 . . ?
H31H C314 H31I 109.5 . . ?
N3 C321 C322 124.1(12) . . ?
N3 C321 H32A 106.3 . . ?
C322 C321 H32A 106.3 . . ?
N3 C321 H32B 106.3 . . ?
C322 C321 H32B 106.3 . . ?
H32A C321 H32B 106.4 . . ?
C323 C322 C321 155.6(12) . . ?
C323 C322 H32C 97.5 . . ?
C321 C322 H32C 97.5 . . ?
C323 C322 H32D 97.5 . . ?
C321 C322 H32D 97.5 . . ?
H32C C322 H32D 103.6 . . ?
C322 C323 C324 127.8(16) . . ?
C322 C323 H32E 105.4 . . ?
C324 C323 H32E 105.4 . . ?
C322 C323 H32F 105.4 . . ?
C324 C323 H32F 105.4 . . ?
H32E C323 H32F 106.0 . . ?
C323 C324 H32G 109.5 . . ?
C323 C324 H32H 109.5 . . ?
H32G C324 H32H 109.5 . . ?
C323 C324 H32I 109.5 . . ?
H32G C324 H32I 109.5 . . ?
H32H C324 H32I 109.5 . . ?
C332 C331 N3 119.6(12) . . ?
C332 C331 H33A 107.4 . . ?
N3 C331 H33A 107.4 . . ?
C332 C331 H33B 107.4 . . ?
N3 C331 H33B 107.4 . . ?
H33A C331 H33B 107.0 . . ?
C331 C332 C333 154.9(19) . . ?
C331 C332 H33C 97.7 . . ?
C333 C332 H33C 97.7 . . ?
C331 C332 H33D 97.7 . . ?
C333 C332 H33D 97.7 . . ?
H33C C332 H33D 103.7 . . ?
C332 C333 C334 127.5(18) . . ?
C332 C333 H33E 105.4 . . ?
C334 C333 H33E 105.4 . . ?
C332 C333 H33F 105.4 . . ?
C334 C333 H33F 105.4 . . ?
H33E C333 H33F 106.0 . . ?
C333 C334 H33G 109.5 . . ?
C333 C334 H33H 109.5 . . ?
H33G C334 H33H 109.5 . . ?
C333 C334 H33I 109.5 . . ?
H33G C334 H33I 109.5 . . ?
H33H C334 H33I 109.5 . . ?
N3 C341 C342 126.4(14) . . ?
N3 C341 H34A 105.7 . . ?
C342 C341 H34A 105.7 . . ?
N3 C341 H34B 105.7 . . ?
C342 C341 H34B 105.7 . . ?
H34A C341 H34B 106.2 . . ?
C341 C342 C343 112.8(13) . . ?
C341 C342 H34C 109.0 . . ?
C343 C342 H34C 109.0 . . ?
C341 C342 H34D 109.0 . . ?
C343 C342 H34D 109.0 . . ?
H34C C342 H34D 107.8 . . ?
C344 C343 C342 128.4(16) . . ?
C344 C343 H34E 105.2 . . ?
C342 C343 H34E 105.2 . . ?
C344 C343 H34F 105.2 . . ?
C342 C343 H34F 105.2 . . ?
H34E C343 H34F 105.9 . . ?
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 . . ?
O1A N1A O2A 124(2) . . ?
O1A N1A C1A 121.3(15) . . ?
O2A N1A C1A 114(2) . . ?
N1A C1A H1AA 109.5 . . ?
N1A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
N1A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?

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 P2 O3 Cu1 114.4(5) . . . . ?
O6 P2 O3 Cu1 -12.3(6) . . . . ?
C11 P2 O3 Cu1 -130.5(6) . . . . ?
O1W Cu1 O3 P2 -115.3(5) . . . . ?
N31 Cu1 O3 P2 84.2(5) . . . . ?
O8 P3 O4 Cu1 -108.0(4) . . . . ?
O7 P3 O4 Cu1 20.3(5) . . . . ?
C21 P3 O4 Cu1 137.2(5) . . . . ?
O1W Cu1 O4 P3 108.6(5) . . . . ?
N31 Cu1 O4 P3 -90.7(5) . . . . ?
O3 P2 O5 Mo1 -106.9(5) . . . . ?
O6 P2 O5 Mo1 19.5(5) . . . . ?
C11 P2 O5 Mo1 136.5(5) . . . . ?
O3 P2 O6 Mo2 110.1(5) . . . . ?
O5 P2 O6 Mo2 -15.6(6) . . . . ?
C11 P2 O6 Mo2 -131.5(5) . . . . ?
O8 P3 O7 Mo3 12.2(6) . . . . ?
O4 P3 O7 Mo3 -114.6(5) . . . . ?
C21 P3 O7 Mo3 128.2(5) . . . . ?
O4 P3 O8 Mo4 116.2(4) . . . . ?
O7 P3 O8 Mo4 -10.8(5) . . . . ?
C21 P3 O8 Mo4 -127.7(4) . . . . ?
O10 P1 O9 Mo2 54.2(4) . . . . ?
O11 P1 O9 Mo2 176.5(3) . . . . ?
O12 P1 O9 Mo2 -64.8(4) . . . . ?
O10 P1 O9 Mo1 179.3(3) . . . . ?
O11 P1 O9 Mo1 -58.4(4) . . . . ?
O12 P1 O9 Mo1 60.3(3) . . . . ?
O9 P1 O10 Mo3 -52.9(4) . . . . ?
O11 P1 O10 Mo3 -175.7(3) . . . . ?
O12 P1 O10 Mo3 66.0(4) . . . . ?
O9 P1 O10 Mo4 -176.9(3) . . . . ?
O11 P1 O10 Mo4 60.3(4) . . . . ?
O12 P1 O10 Mo4 -58.1(4) . . . . ?
O10 P1 O11 Mo6 172.3(3) . . . . ?
O9 P1 O11 Mo6 48.9(4) . . . . ?
O12 P1 O11 Mo6 -69.5(4) . . . . ?
O10 P1 O11 Mo5 -48.4(4) . . . . ?
O9 P1 O11 Mo5 -171.9(3) . . . . ?
O12 P1 O11 Mo5 69.8(4) . . . . ?
O10 P1 O12 Mo7 178.3(3) . . . . ?
O9 P1 O12 Mo7 -60.6(3) . . . . ?
O11 P1 O12 Mo7 59.3(4) . . . . ?
O10 P1 O12 Mo8 -59.9(4) . . . . ?
O9 P1 O12 Mo8 61.2(3) . . . . ?
O11 P1 O12 Mo8 -178.9(3) . . . . ?
O10 P1 O12 Mo9 61.6(3) . . . . ?
O9 P1 O12 Mo9 -177.4(2) . . . . ?
O11 P1 O12 Mo9 -57.5(3) . . . . ?
O29 Mo2 O13 Mo1 -174.5(3) . . . . ?
O20 Mo2 O13 Mo1 82.7(3) . . . . ?
O14 Mo2 O13 Mo1 -18.2(7) . . . . ?
O6 Mo2 O13 Mo1 -78.7(3) . . . . ?
O9 Mo2 O13 Mo1 -0.7(3) . . . . ?
O30 Mo3 O14 Mo2 119.8(4) . . . . ?
O21 Mo3 O14 Mo2 15.3(4) . . . . ?
O15 Mo3 O14 Mo2 -85.8(7) . . . . ?
O7 Mo3 O14 Mo2 -146.3(4) . . . . ?
O10 Mo3 O14 Mo2 -69.6(4) . . . . ?
O31 Mo4 O15 Mo3 -174.8(3) . . . . ?
O22 Mo4 O15 Mo3 82.4(3) . . . . ?
O16 Mo4 O15 Mo3 -17.1(7) . . . . ?
O8 Mo4 O15 Mo3 -80.9(3) . . . . ?
O10 Mo4 O15 Mo3 -2.4(2) . . . . ?
O31 Mo4 O16 Mo5 -145.7(7) . . . . ?
O22 Mo4 O16 Mo5 -43.3(8) . . . . ?
O15 Mo4 O16 Mo5 56.9(10) . . . . ?
O8 Mo4 O16 Mo5 120.5(8) . . . . ?
O10 Mo4 O16 Mo5 42.7(7) . . . . ?
O33 Mo6 O17 Mo5 -169.6(3) . . . . ?
O1 Mo6 O17 Mo5 -63.3(3) . . . . ?
O18 Mo6 O17 Mo5 55.9(6) . . . . ?
O24 Mo6 O17 Mo5 99.3(3) . . . . ?
O11 Mo6 O17 Mo5 19.9(2) . . . . ?
O28 Mo1 O18 Mo6 144.2(7) . . . . ?
O19 Mo1 O18 Mo6 41.1(7) . . . . ?
O13 Mo1 O18 Mo6 -52.9(10) . . . . ?
O5 Mo1 O18 Mo6 -120.7(7) . . . . ?
O9 Mo1 O18 Mo6 -43.0(7) . . . . ?
O28 Mo1 O19 Mo7 -123.9(4) . . . . ?
O18 Mo1 O19 Mo7 -20.9(5) . . . . ?
O13 Mo1 O19 Mo7 135.5(4) . . . . ?
O5 Mo1 O19 Mo7 71.7(8) . . . . ?
O9 Mo1 O19 Mo7 62.2(4) . . . . ?
O29 Mo2 O20 Mo8 146.1(6) . . . . ?
O13 Mo2 O20 Mo8 -112.2(6) . . . . ?
O14 Mo2 O20 Mo8 44.4(6) . . . . ?
O6 Mo2 O20 Mo8 -28.1(12) . . . . ?
O9 Mo2 O20 Mo8 -38.0(6) . . . . ?
O30 Mo3 O21 Mo8 -144.2(6) . . . . ?
O14 Mo3 O21 Mo8 -41.6(6) . . . . ?
O15 Mo3 O21 Mo8 116.2(6) . . . . ?
O7 Mo3 O21 Mo8 48.0(11) . . . . ?
O10 Mo3 O21 Mo8 42.4(6) . . . . ?
O31 Mo4 O22 Mo9 126.8(5) . . . . ?
O16 Mo4 O22 Mo9 23.5(5) . . . . ?
O15 Mo4 O22 Mo9 -132.3(5) . . . . ?
O8 Mo4 O22 Mo9 -51.3(9) . . . . ?
O10 Mo4 O22 Mo9 -59.1(4) . . . . ?
O36 Mo9 O23 Mo5 134.4(5) . . . . ?
O27 Mo9 O23 Mo5 -123.0(5) . . . . ?
O22 Mo9 O23 Mo5 33.1(5) . . . . ?
O26 Mo9 O23 Mo5 -32.2(9) . . . . ?
O12 Mo9 O23 Mo5 -51.2(5) . . . . ?
O34 Mo7 O24 Mo6 -137.4(5) . . . . ?
O27 Mo7 O24 Mo6 120.2(6) . . . . ?
O19 Mo7 O24 Mo6 -37.1(6) . . . . ?
O25 Mo7 O24 Mo6 27.8(9) . . . . ?
O12 Mo7 O24 Mo6 47.5(6) . . . . ?
O35 Mo8 O25 Mo7 167.7(3) . . . . ?
O26 Mo8 O25 Mo7 63.8(3) . . . . ?
O21 Mo8 O25 Mo7 -42.9(7) . . . . ?
O20 Mo8 O25 Mo7 -92.1(3) . . . . ?
O12 Mo8 O25 Mo7 -8.4(3) . . . . ?
O35 Mo8 O26 Mo9 -169.1(3) . . . . ?
O25 Mo8 O26 Mo9 -64.0(3) . . . . ?
O21 Mo8 O26 Mo9 92.0(3) . . . . ?
O20 Mo8 O26 Mo9 40.8(6) . . . . ?
O12 Mo8 O26 Mo9 8.2(2) . . . . ?
O3 P2 C11 C12 -122.3(13) . . . . ?
O5 P2 C11 C12 -3.8(14) . . . . ?
O6 P2 C11 C12 116.5(13) . . . . ?
O3 P2 C11 C16 56.5(11) . . . . ?
O5 P2 C11 C16 175.0(10) . . . . ?
O6 P2 C11 C16 -64.7(11) . . . . ?
C16 C11 C12 C13 -1(2) . . . . ?
P2 C11 C12 C13 178.0(14) . . . . ?
C11 C12 C13 C14 -6(3) . . . . ?
C12 C13 C14 C15 8(3) . . . . ?
C13 C14 C15 C16 -3(3) . . . . ?
C14 C15 C16 C11 -4(3) . . . . ?
C12 C11 C16 C15 6(2) . . . . ?
P2 C11 C16 C15 -173.1(13) . . . . ?
O8 P3 C21 C22 -41.4(10) . . . . ?
O4 P3 C21 C22 77.1(10) . . . . ?
O7 P3 C21 C22 -163.0(10) . . . . ?
O8 P3 C21 C26 136.0(9) . . . . ?
O4 P3 C21 C26 -105.4(9) . . . . ?
O7 P3 C21 C26 14.4(10) . . . . ?
C26 C21 C22 C23 2(2) . . . . ?
P3 C21 C22 C23 180.0(12) . . . . ?
C21 C22 C23 C24 1(2) . . . . ?
C22 C23 C24 C25B -1(2) . . . . ?
C22 C21 C26 C25B -5(2) . . . . ?
P3 C21 C26 C25B 177.3(13) . . . . ?
C35 N31 C31 C32 3(2) . . . . ?
Cu1 N31 C31 C32 -179.1(12) . . . . ?
N31 C31 C32 C33 3(2) . . . . ?
C31 C32 C33 C34 -4(2) . . . . ?
C32 C33 C34 C35 -1(3) . . . . ?
C31 N31 C35 C34 -9(2) . . . . ?
Cu1 N31 C35 C34 173.7(13) . . . . ?
C33 C34 C35 N31 8(3) . . . . ?
C21 C26 C25B C24 5(3) . . . . ?
C23 C24 C25B C26 -2(3) . . . . ?
C121 N1 C111 C112 170.9(8) . . . . ?
C141 N1 C111 C112 -66.1(10) . . . . ?
C131 N1 C111 C112 51.6(10) . . . . ?
N1 C111 C112 C113 174.4(9) . . . . ?
C111 C112 C113 C114 176.8(12) . . . . ?
C141 N1 C121 C122 46.7(10) . . . . ?
C111 N1 C121 C122 168.5(7) . . . . ?
C131 N1 C121 C122 -71.8(9) . . . . ?
N1 C121 C122 C123 165.8(9) . . . . ?
C121 C122 C123 C124 -177.7(10) . . . . ?
C121 N1 C131 C132 -59.4(11) . . . . ?
C141 N1 C131 C132 179.3(9) . . . . ?
C111 N1 C131 C132 60.0(11) . . . . ?
N1 C131 C132 C133 107.3(11) . . . . ?
C131 C132 C133 C134 -179.8(11) . . . . ?
C121 N1 C141 C142 59.1(11) . . . . ?
C111 N1 C141 C142 -62.2(12) . . . . ?
C131 N1 C141 C142 178.7(9) . . . . ?
N1 C141 C142 C143 -153.2(9) . . . . ?
C141 C142 C143 C144 -178.5(10) . . . . ?
C241 N2 C211 C212 175.2(9) . . . . ?
C231 N2 C211 C212 -63.7(12) . . . . ?
C221 N2 C211 C212 54.2(12) . . . . ?
N2 C211 C212 C213 163.6(12) . . . . ?
C211 C212 C213 C214 -174.9(15) . . . . ?
C241 N2 C221 C222 -54.6(12) . . . . ?
C211 N2 C221 C222 65.2(12) . . . . ?
C231 N2 C221 C222 -174.2(9) . . . . ?
N2 C221 C222 C223 -170.6(10) . . . . ?
C221 C222 C223 C224 -176.0(11) . . . . ?
C241 N2 C231 C232 68.0(11) . . . . ?
C211 N2 C231 C232 -51.7(12) . . . . ?
C221 N2 C231 C232 -172.7(10) . . . . ?
N2 C231 C232 C233 -156.1(10) . . . . ?
C231 C232 C233 C234 75.8(12) . . . . ?
C211 N2 C241 C242 179.5(8) . . . . ?
C231 N2 C241 C242 58.3(10) . . . . ?
C221 N2 C241 C242 -58.7(10) . . . . ?
N2 C241 C242 C243 175.0(9) . . . . ?
C241 C242 C243 C244 179.1(11) . . . . ?
C321 N3 C311 C312 -38.1(17) . . . . ?
C341 N3 C311 C312 -168.5(13) . . . . ?
C331 N3 C311 C312 80.7(14) . . . . ?
N3 C311 C312 C313 -175.5(11) . . . . ?
C311 C312 C313 C314 -177.7(10) . . . . ?
C341 N3 C321 C322 78.5(16) . . . . ?
C331 N3 C321 C322 -158.5(12) . . . . ?
C311 N3 C321 C322 -49.2(16) . . . . ?
N3 C321 C322 C323 -134(4) . . . . ?
C321 C322 C323 C324 -108(4) . . . . ?
C321 N3 C331 C332 -53.1(15) . . . . ?
C341 N3 C331 C332 74.4(15) . . . . ?
C311 N3 C331 C332 -172.1(13) . . . . ?
N3 C331 C332 C333 158(3) . . . . ?
C331 C332 C333 C334 46(4) . . . . ?
C321 N3 C341 C342 167.1(16) . . . . ?
C331 N3 C341 C342 41(2) . . . . ?
C311 N3 C341 C342 -64(2) . . . . ?
N3 C341 C342 C343 177.9(15) . . . . ?
C341 C342 C343 C344 73(2) . . . . ?

_refine_diff_density_max         2.140
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.159



####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2282516'
loop_
_audit_author_name
_audit_author_address
'Kosuke Suzuki'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2023-07-19 deposited with the CCDC.	2023-08-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_shelx               
;
PROBLEM: Short Inter D...A Contact  O1W      ..O4       .       2.53 Ang.  
RESPONSE: This alert derived from a short hydrogen bond between a water molecule
and terminal O atom on a coordinated phenylphosphonic acid, and it was not resolved
in repeated diffraction experiments with different crystals. We supposed that it is 
commonly difficult to assign the isolated water molecule onto a fine position due to its
much smaller electron density than those of lots of heavy atoms (i.e., Mo, P).
;
# 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            'C65 H123 Mo9 N4 O37 P3'
_chemical_formula_weight         2509.04

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

_cell_length_a                   27.5817(4)
_cell_length_b                   21.2628(3)
_cell_length_c                   17.2310(3)
_cell_angle_alpha                90.0
_cell_angle_beta                 105.7192(18)
_cell_angle_gamma                90.0
_cell_volume                     9727.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    49006
_cell_measurement_theta_min      1.9270
_cell_measurement_theta_max      30.4950

_exptl_crystal_description       Block
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_F_000             5040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.247
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86263
_exptl_absorpt_correction_T_max  1.00000
_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   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            98347
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.916
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             28019
_reflns_number_gt                24249
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_max     0.888
_reflns_Friedel_fraction_full    0.940

_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 1.171.42.49 (Rigaku OD, 2022)'
_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)+(0.0598P)²+20.9061P] 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_abs_structure_details 
;
 Flack x determined using 9565 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         28019
_refine_ls_number_parameters     1063
_refine_ls_number_restraints     364
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1155
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.009
_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
Mo1 Mo 0.37002(2) 0.84635(3) 0.37667(3) 0.01630(12) Uani 1 1 d . . . . .
Mo2 Mo 0.44561(2) 0.92605(3) 0.52914(4) 0.01700(12) Uani 1 1 d . . . . .
Mo3 Mo 0.53063(2) 0.84718(3) 0.69519(4) 0.01818(12) Uani 1 1 d . . . . .
Mo4 Mo 0.53124(3) 0.68981(3) 0.70142(4) 0.01860(12) Uani 1 1 d . . . . .
Mo5 Mo 0.43393(2) 0.59907(3) 0.55163(4) 0.01804(12) Uani 1 1 d . . . . .
Mo6 Mo 0.35705(2) 0.67327(3) 0.39872(4) 0.01788(12) Uani 1 1 d . . . . .
Mo7 Mo 0.47140(2) 0.75102(3) 0.34540(4) 0.01680(12) Uani 1 1 d . . . . .
Mo8 Mo 0.55419(2) 0.83702(3) 0.49039(4) 0.01819(13) Uani 1 1 d . . . . .
Mo9 Mo 0.55018(2) 0.67718(3) 0.50210(4) 0.01814(13) Uani 1 1 d . . . . .
P1 P 0.44969(7) 0.76360(7) 0.53717(11) 0.0122(3) Uani 1 1 d . . . . .
P2 P 0.32654(8) 0.89731(9) 0.52614(12) 0.0219(4) Uani 1 1 d . . . . .
P3 P 0.46237(9) 0.77164(9) 0.79734(12) 0.0242(4) Uani 1 1 d . . . . .
O1 O 0.3129(2) 0.6682(3) 0.4523(4) 0.0279(12) Uani 1 1 d . . . . .
O2 O 0.3851(2) 0.5999(3) 0.5950(3) 0.0237(11) Uani 1 1 d . . . . .
O3 O 0.3147(2) 0.8527(3) 0.5870(4) 0.0282(12) Uani 1 1 d . . . . .
O4 O 0.4052(2) 0.7728(3) 0.7674(4) 0.0326(14) Uani 1 1 d . . . . .
O5 O 0.32046(19) 0.8656(2) 0.4444(3) 0.0210(10) Uani 1 1 d . . . . .
O6 O 0.3778(2) 0.9291(2) 0.5599(3) 0.0240(11) Uani 1 1 d . . . . .
O7 O 0.4849(2) 0.8320(3) 0.7724(3) 0.0260(12) Uani 1 1 d . . . . .
O8 O 0.4842(2) 0.7110(2) 0.7725(3) 0.0235(11) Uani 1 1 d . . . . .
O9 O 0.41851(18) 0.8225(2) 0.5100(3) 0.0148(9) Uani 1 1 d . . . . .
O10 O 0.47743(19) 0.7663(2) 0.6272(3) 0.0159(9) Uani 1 1 d . . . . .
O11 O 0.41562(18) 0.7050(2) 0.5193(3) 0.0161(9) Uani 1 1 d . . . . .
O12 O 0.49021(18) 0.7592(2) 0.4890(3) 0.0143(9) Uani 1 1 d . . . . .
O13 O 0.40132(19) 0.9225(2) 0.4225(3) 0.0177(10) Uani 1 1 d . . . . .
O14 O 0.4763(2) 0.8993(2) 0.6360(3) 0.0195(10) Uani 1 1 d . . . . .
O15 O 0.5601(2) 0.7713(2) 0.7404(3) 0.0234(11) Uani 1 1 d . . . . .
O16 O 0.48273(19) 0.6352(2) 0.6476(3) 0.0195(10) Uani 1 1 d . . . . .
O17 O 0.3979(2) 0.6012(2) 0.4410(3) 0.0190(10) Uani 1 1 d . . . . .
O18 O 0.34984(19) 0.7631(2) 0.3785(3) 0.0176(10) Uani 1 1 d . . . . .
O19 O 0.42605(19) 0.8209(2) 0.3453(3) 0.0164(9) Uani 1 1 d . . . . .
O20 O 0.49854(19) 0.8993(2) 0.4950(3) 0.0183(10) Uani 1 1 d . . . . .
O21 O 0.55683(19) 0.8445(2) 0.6102(3) 0.0200(10) Uani 1 1 d . . . . .
O22 O 0.56192(19) 0.6919(2) 0.6194(3) 0.0199(10) Uani 1 1 d . . . . .
O23 O 0.50022(19) 0.6267(2) 0.5058(3) 0.0180(10) Uani 1 1 d . . . . .
O24 O 0.42401(18) 0.6974(2) 0.3531(3) 0.0163(9) Uani 1 1 d . . . . .
O25 O 0.52429(19) 0.8227(2) 0.3853(3) 0.0196(10) Uani 1 1 d . . . . .
O26 O 0.5878(2) 0.7627(3) 0.5120(3) 0.0230(11) Uani 1 1 d . . . . .
O27 O 0.52823(19) 0.6970(2) 0.3902(3) 0.0204(10) Uani 1 1 d . . . . .
O28 O 0.3324(2) 0.8739(2) 0.2900(3) 0.0217(11) Uani 1 1 d . . . . .
O29 O 0.4549(2) 1.0048(2) 0.5367(3) 0.0253(11) Uani 1 1 d . . . . .
O30 O 0.5684(2) 0.9002(3) 0.7552(3) 0.0276(12) Uani 1 1 d . . . . .
O31 O 0.5699(2) 0.6425(3) 0.7699(3) 0.0272(12) Uani 1 1 d . . . . .
O32 O 0.4533(2) 0.5227(2) 0.5604(3) 0.0247(11) Uani 1 1 d . . . . .
O33 O 0.3264(2) 0.6449(3) 0.3063(4) 0.0272(12) Uani 1 1 d . . . . .
O34 O 0.4716(2) 0.7498(3) 0.2480(3) 0.0269(12) Uani 1 1 d . . . . .
O35 O 0.6001(2) 0.8889(3) 0.4861(3) 0.0250(11) Uani 1 1 d . . . . .
O36 O 0.5992(2) 0.6299(3) 0.5029(4) 0.0281(12) Uani 1 1 d . . . . .
C11 C 0.2808(3) 0.9591(4) 0.5086(6) 0.0325(17) Uani 1 1 d . U . . .
C12 C 0.2333(5) 0.9514(7) 0.4615(10) 0.076(3) Uani 1 1 d . U . . .
H12 H 0.224475 0.911114 0.438156 0.091 Uiso 1 1 calc R U . . .
C13 C 0.1970(6) 0.9967(8) 0.4446(12) 0.090(4) Uani 1 1 d . U . . .
H13 H 0.165366 0.989440 0.406649 0.108 Uiso 1 1 calc R U . . .
C14 C 0.2076(6) 1.0532(7) 0.4841(10) 0.075(3) Uani 1 1 d . U . . .
H14 H 0.183737 1.086497 0.474062 0.090 Uiso 1 1 calc R U . . .
C15 C 0.2526(7) 1.0598(7) 0.5371(10) 0.085(4) Uani 1 1 d . U . . .
H15 H 0.259350 1.097498 0.567644 0.102 Uiso 1 1 calc R U . . .
C16 C 0.2896(6) 1.0149(6) 0.5496(8) 0.064(3) Uani 1 1 d . U . . .
H16 H 0.321384 1.022456 0.586902 0.076 Uiso 1 1 calc R U . . .
C21 C 0.4765(4) 0.7694(4) 0.9053(5) 0.0359(19) Uani 1 1 d . U . . .
C22 C 0.5235(5) 0.7494(5) 0.9471(6) 0.053(3) Uani 1 1 d . U . . .
H22 H 0.548296 0.739412 0.920006 0.063 Uiso 1 1 calc R U . . .
C23 C 0.5342(6) 0.7440(6) 1.0327(7) 0.063(3) Uani 1 1 d . U . . .
H23 H 0.566463 0.729027 1.061898 0.076 Uiso 1 1 calc R U . . .
C24 C 0.5013(6) 0.7590(6) 1.0737(7) 0.063(3) Uani 1 1 d . U . . .
H24 H 0.510040 0.756575 1.130910 0.076 Uiso 1 1 calc R U . . .
C25 C 0.4546(6) 0.7780(7) 1.0306(8) 0.069(3) Uani 1 1 d . U . . .
H25 H 0.430431 0.788374 1.058638 0.083 Uiso 1 1 calc R U . . .
C26 C 0.4411(5) 0.7829(6) 0.9472(7) 0.059(3) Uani 1 1 d . U . . .
H26 H 0.407950 0.795246 0.918888 0.070 Uiso 1 1 calc R U . . .
N1 N 0.4533(4) 0.4953(4) 0.3046(5) 0.052(3) Uani 1 1 d D . . . .
C111 C 0.4247(5) 0.4320(5) 0.2882(6) 0.052(3) Uani 1 1 d . U . . .
H11A H 0.412247 0.425726 0.229223 0.063 Uiso 1 1 calc R U . . .
H11B H 0.448527 0.397472 0.310252 0.063 Uiso 1 1 calc R U . . .
C112 C 0.3798(6) 0.4275(6) 0.3250(8) 0.066(3) Uani 1 1 d . U . . .
H11C H 0.390662 0.437579 0.383235 0.080 Uiso 1 1 calc R U . . .
H11D H 0.353021 0.457384 0.298013 0.080 Uiso 1 1 calc R U . . .
C113 C 0.3604(7) 0.3598(7) 0.3121(9) 0.080(4) Uani 1 1 d . U . . .
H11E H 0.353965 0.348824 0.254376 0.096 Uiso 1 1 calc R U . . .
H11F H 0.386694 0.330959 0.343374 0.096 Uiso 1 1 calc R U . . .
C114 C 0.3128(7) 0.3503(8) 0.3375(10) 0.094(5) Uani 1 1 d . U . . .
H11G H 0.301838 0.306412 0.328147 0.141 Uiso 1 1 calc R U . . .
H11H H 0.319089 0.360192 0.394917 0.141 Uiso 1 1 calc R U . . .
H11I H 0.286358 0.378057 0.305914 0.141 Uiso 1 1 calc R U . . .
C121 C 0.4777(6) 0.4993(6) 0.3935(7) 0.067(4) Uani 1 1 d . . . . .
H12A H 0.451639 0.493880 0.422805 0.081 Uiso 1 1 calc R U . . .
H12B H 0.492634 0.541631 0.406490 0.081 Uiso 1 1 calc R U . . .
C122 C 0.5188(7) 0.4496(6) 0.4227(8) 0.078(5) Uani 1 1 d . . . . .
H12C H 0.533480 0.438885 0.377954 0.094 Uiso 1 1 calc R U . . .
H12D H 0.503403 0.411000 0.437663 0.094 Uiso 1 1 calc R U . . .
C123 C 0.5617(6) 0.4725(6) 0.4968(9) 0.075(4) Uani 1 1 d . . . . .
H12E H 0.578151 0.510086 0.481396 0.090 Uiso 1 1 calc R U . . .
H12F H 0.547020 0.484619 0.541069 0.090 Uiso 1 1 calc R U . . .
C124 C 0.5991(6) 0.4237(8) 0.5248(10) 0.089(5) Uani 1 1 d . . . . .
H12G H 0.625427 0.439225 0.571154 0.133 Uiso 1 1 calc R U . . .
H12H H 0.582946 0.386686 0.540978 0.133 Uiso 1 1 calc R U . . .
H12I H 0.614047 0.412129 0.481364 0.133 Uiso 1 1 calc R U . . .
C131 C 0.4161(5) 0.5494(5) 0.2843(7) 0.062(3) Uani 1 1 d D U . . .
H13A H 0.434830 0.589193 0.299775 0.074 Uiso 1 1 calc R U . . .
H13B H 0.392192 0.545353 0.317826 0.074 Uiso 1 1 calc R U . . .
C132 C 0.3856(6) 0.5544(6) 0.1959(7) 0.064(3) Uani 1 1 d . U . . .
H13C H 0.388749 0.514434 0.168174 0.077 Uiso 1 1 calc R U . . .
H13D H 0.349603 0.560190 0.193456 0.077 Uiso 1 1 calc R U . . .
C133 C 0.4021(7) 0.6077(7) 0.1516(8) 0.088(4) Uani 1 1 d D U . . .
H13E H 0.438423 0.602827 0.155588 0.105 Uiso 1 1 calc R U . . .
H13F H 0.397675 0.647863 0.177819 0.105 Uiso 1 1 calc R U . . .
C134 C 0.3730(7) 0.6104(8) 0.0637(8) 0.098(5) Uani 1 1 d D U . . .
H13G H 0.385153 0.645726 0.037653 0.146 Uiso 1 1 calc R U . . .
H13H H 0.377862 0.571044 0.037097 0.146 Uiso 1 1 calc R U . . .
H13I H 0.337107 0.616088 0.059332 0.146 Uiso 1 1 calc R U . . .
C141 C 0.4913(6) 0.4983(5) 0.2548(7) 0.066(4) Uani 1 1 d D . . . .
H14A H 0.472690 0.501539 0.197156 0.079 Uiso 1 1 calc R U . . .
H14B H 0.510484 0.458332 0.262092 0.079 Uiso 1 1 calc R U . . .
C142 C 0.5287(6) 0.5527(6) 0.2758(7) 0.064(4) Uani 1 1 d . . . . .
H14C H 0.510446 0.591564 0.282623 0.077 Uiso 1 1 calc R U . . .
H14D H 0.553774 0.543728 0.327707 0.077 Uiso 1 1 calc R U . . .
C143 C 0.5553(6) 0.5632(7) 0.2121(8) 0.070(4) Uani 1 1 d . . . . .
H14E H 0.530518 0.572722 0.160064 0.083 Uiso 1 1 calc R U . . .
H14F H 0.573871 0.524667 0.205135 0.083 Uiso 1 1 calc R U . . .
C144 C 0.5922(6) 0.6182(8) 0.2367(11) 0.089(5) Uani 1 1 d . . . . .
H14G H 0.609710 0.625061 0.194905 0.134 Uiso 1 1 calc R U . . .
H14H H 0.573636 0.656263 0.242930 0.134 Uiso 1 1 calc R U . . .
H14I H 0.616882 0.608327 0.287889 0.134 Uiso 1 1 calc R U . . .
N2 N 0.7095(3) 0.7384(4) 0.7246(5) 0.0359(17) Uani 1 1 d . . . . .
C211 C 0.6799(4) 0.6795(4) 0.6940(7) 0.041(2) Uani 1 1 d . . . . .
H21A H 0.669415 0.680725 0.634380 0.049 Uiso 1 1 calc R U . . .
H21B H 0.648999 0.679437 0.712735 0.049 Uiso 1 1 calc R U . . .
C212 C 0.7084(4) 0.6189(6) 0.7208(9) 0.059(3) Uani 1 1 d . . . . .
H21C H 0.722113 0.618817 0.780192 0.071 Uiso 1 1 calc R U . . .
H21D H 0.736880 0.615506 0.696408 0.071 Uiso 1 1 calc R U . . .
C213 C 0.6723(4) 0.5624(6) 0.6943(9) 0.060(3) Uani 1 1 d . . . . .
H21E H 0.645113 0.564577 0.721747 0.073 Uiso 1 1 calc R U . . .
H21F H 0.656625 0.564635 0.635486 0.073 Uiso 1 1 calc R U . . .
C214 C 0.6991(5) 0.5025(6) 0.7139(11) 0.089(6) Uani 1 1 d . . . . .
H21G H 0.675374 0.467693 0.696488 0.134 Uiso 1 1 calc R U . . .
H21H H 0.725655 0.499962 0.686077 0.134 Uiso 1 1 calc R U . . .
H21I H 0.714154 0.499904 0.772259 0.134 Uiso 1 1 calc R U . . .
C221 C 0.6755(4) 0.7934(4) 0.6863(7) 0.046(2) Uani 1 1 d D U . . .
H22A H 0.670415 0.792331 0.627198 0.055 Uiso 1 1 calc R U . . .
H22B H 0.642215 0.788252 0.696863 0.055 Uiso 1 1 calc R U . . .
C222 C 0.6973(4) 0.8570(4) 0.7183(7) 0.063(3) Uani 1 1 d D U . . .
H22C H 0.687812 0.865998 0.768692 0.076 Uiso 1 1 calc R U . . .
H22D H 0.734461 0.854385 0.732193 0.076 Uiso 1 1 calc R U . . .
C223 C 0.6804(5) 0.9114(5) 0.6610(8) 0.081(4) Uani 1 1 d D U . . .
H22E H 0.687202 0.951448 0.691292 0.097 Uiso 1 1 calc R U . . .
H22F H 0.643604 0.908406 0.636113 0.097 Uiso 1 1 calc R U . . .
C224 C 0.7081(5) 0.9110(8) 0.5947(9) 0.093(5) Uani 1 1 d D U . . .
H22G H 0.696577 0.946569 0.558190 0.140 Uiso 1 1 calc R U . . .
H22H H 0.744414 0.914555 0.619334 0.140 Uiso 1 1 calc R U . . .
H22I H 0.700876 0.871572 0.564231 0.140 Uiso 1 1 calc R U . . .
C231 C 0.7592(3) 0.7402(4) 0.7015(6) 0.0314(18) Uani 1 1 d . U . . .
H23A H 0.776553 0.780063 0.721994 0.038 Uiso 1 1 calc R U . . .
H23B H 0.780585 0.705386 0.729729 0.038 Uiso 1 1 calc R U . . .
C232 C 0.7558(4) 0.7353(5) 0.6120(6) 0.040(2) Uani 1 1 d . U . . .
H23C H 0.738593 0.772869 0.583280 0.049 Uiso 1 1 calc R U . . .
H23D H 0.736091 0.697630 0.588823 0.049 Uiso 1 1 calc R U . . .
C233 C 0.8091(5) 0.7307(7) 0.6021(8) 0.064(3) Uani 1 1 d . U . . .
H23E H 0.825336 0.691290 0.626997 0.077 Uiso 1 1 calc R U . . .
H23F H 0.829678 0.766589 0.629291 0.077 Uiso 1 1 calc R U . . .
C234 C 0.8060(7) 0.7313(9) 0.5104(10) 0.094(5) Uani 1 1 d . U . . .
H23G H 0.839951 0.728288 0.503291 0.141 Uiso 1 1 calc R U . . .
H23H H 0.785798 0.695412 0.484006 0.141 Uiso 1 1 calc R U . . .
H23I H 0.790127 0.770481 0.486293 0.141 Uiso 1 1 calc R U . . .
C241 C 0.7233(4) 0.7426(6) 0.8149(6) 0.047(3) Uani 1 1 d D U . . .
H24A H 0.740326 0.783408 0.830951 0.057 Uiso 1 1 calc R U . . .
H24B H 0.748123 0.709105 0.836916 0.057 Uiso 1 1 calc R U . . .
C242 C 0.6801(5) 0.7369(8) 0.8559(7) 0.070(3) Uani 1 1 d D U . . .
H24C H 0.652676 0.766448 0.830219 0.084 Uiso 1 1 calc R U . . .
H24D H 0.666189 0.693686 0.848706 0.084 Uiso 1 1 calc R U . . .
C243 C 0.6991(6) 0.7517(10) 0.9452(8) 0.100(4) Uani 1 1 d D U . . .
H24E H 0.727216 0.722618 0.969417 0.119 Uiso 1 1 calc R U . . .
H24F H 0.712973 0.794884 0.951160 0.119 Uiso 1 1 calc R U . . .
C244 C 0.6606(8) 0.7469(11) 0.9927(11) 0.131(6) Uani 1 1 d D U . . .
H24G H 0.676539 0.757210 1.049278 0.197 Uiso 1 1 calc R U . . .
H24H H 0.633042 0.776368 0.970623 0.197 Uiso 1 1 calc R U . . .
H24I H 0.647323 0.703908 0.988930 0.197 Uiso 1 1 calc R U . . .
N3 N 0.5969(3) 0.9124(4) 0.2420(5) 0.0415(14) Uani 1 1 d . U . . .
C311 C 0.5914(5) 0.8961(6) 0.1531(7) 0.060(2) Uani 1 1 d D U . . .
H31A H 0.624243 0.880073 0.148570 0.073 Uiso 1 1 calc R U . . .
H31B H 0.566810 0.861341 0.137742 0.073 Uiso 1 1 calc R U . . .
C312 C 0.5749(6) 0.9487(6) 0.0923(7) 0.090(4) Uani 1 1 d D U . . .
H31C H 0.592526 0.987853 0.115166 0.108 Uiso 1 1 calc R U . . .
H31D H 0.538315 0.955859 0.083563 0.108 Uiso 1 1 calc R U . . .
C313 C 0.5850(7) 0.9362(11) 0.0113(7) 0.154(6) Uani 1 1 d D U . . .
H31E H 0.613514 0.962850 0.006729 0.185 Uiso 1 1 calc R U . . .
H31F H 0.595399 0.891733 0.009723 0.185 Uiso 1 1 calc R U . . .
C314 C 0.5405(9) 0.9485(13) -0.0607(8) 0.155(7) Uani 1 1 d D U . . .
H31G H 0.550022 0.939391 -0.110401 0.233 Uiso 1 1 calc R U . . .
H31H H 0.512333 0.921513 -0.057705 0.233 Uiso 1 1 calc R U . . .
H31I H 0.530477 0.992744 -0.060703 0.233 Uiso 1 1 calc R U . . .
C321 C 0.5483(3) 0.9383(6) 0.2542(7) 0.055(2) Uani 1 1 d D U . . .
H32A H 0.550029 0.934702 0.312221 0.066 Uiso 1 1 calc R U . . .
H32B H 0.546499 0.983605 0.240759 0.066 Uiso 1 1 calc R U . . .
C322 C 0.5006(4) 0.9083(6) 0.2074(8) 0.066(3) Uani 1 1 d D U . . .
H32C H 0.501284 0.862700 0.219290 0.080 Uiso 1 1 calc R U . . .
H32D H 0.496535 0.913711 0.148891 0.080 Uiso 1 1 calc R U . . .
C323 C 0.4553(3) 0.9408(4) 0.2321(6) 0.046(2) Uani 1 1 d D U . . .
H32E H 0.458444 0.934981 0.290279 0.055 Uiso 1 1 calc R U . . .
H32F H 0.453763 0.986306 0.219720 0.055 Uiso 1 1 calc R U . . .
C324 C 0.4084(4) 0.9059(7) 0.1796(8) 0.080(4) Uani 1 1 d D U . . .
H32G H 0.377964 0.922890 0.190730 0.121 Uiso 1 1 calc R U . . .
H32H H 0.406517 0.911844 0.122462 0.121 Uiso 1 1 calc R U . . .
H32I H 0.411163 0.860912 0.192480 0.121 Uiso 1 1 calc R U . . .
C331 C 0.6043(4) 0.8508(6) 0.2910(8) 0.063(2) Uani 1 1 d D U . . .
H33A H 0.607440 0.860862 0.348230 0.075 Uiso 1 1 calc R U . . .
H33B H 0.574049 0.824122 0.271200 0.075 Uiso 1 1 calc R U . . .
C332 C 0.6494(6) 0.8147(7) 0.2857(10) 0.092(4) Uani 1 1 d D U . . .
H33C H 0.679014 0.842932 0.300747 0.111 Uiso 1 1 calc R U . . .
H33D H 0.644787 0.802094 0.228817 0.111 Uiso 1 1 calc R U . . .
C333 C 0.6609(6) 0.7569(6) 0.3372(12) 0.094(4) Uani 1 1 d D U . . .
H33E H 0.670626 0.770407 0.394337 0.112 Uiso 1 1 calc R U . . .
H33F H 0.629487 0.732183 0.328413 0.112 Uiso 1 1 calc R U . . .
C334 C 0.7008(8) 0.7144(9) 0.3250(15) 0.148(7) Uani 1 1 d D U . . .
H33G H 0.704600 0.678698 0.362114 0.222 Uiso 1 1 calc R U . . .
H33H H 0.691361 0.699041 0.269312 0.222 Uiso 1 1 calc R U . . .
H33I H 0.732670 0.737423 0.335509 0.222 Uiso 1 1 calc R U . . .
C341 C 0.6390(5) 0.9581(6) 0.2738(7) 0.066(2) Uani 1 1 d D U . . .
H34A H 0.668060 0.944050 0.254928 0.079 Uiso 1 1 calc R U . . .
H34B H 0.628154 0.999257 0.247960 0.079 Uiso 1 1 calc R U . . .
C342 C 0.6574(6) 0.9690(8) 0.3619(8) 0.103(4) Uani 1 1 d D U . . .
H34C H 0.673455 0.929893 0.387823 0.124 Uiso 1 1 calc R U . . .
H34D H 0.628025 0.977611 0.383020 0.124 Uiso 1 1 calc R U . . .
C343 C 0.6946(5) 1.0226(7) 0.3867(8) 0.089(4) Uani 1 1 d D U . . .
H34E H 0.681572 1.058785 0.351062 0.107 Uiso 1 1 calc R U . . .
H34F H 0.695034 1.035202 0.442152 0.107 Uiso 1 1 calc R U . . .
C344 C 0.7480(5) 1.0116(8) 0.3852(10) 0.096(5) Uani 1 1 d D U . . .
H34G H 0.767708 1.049928 0.402509 0.145 Uiso 1 1 calc R U . . .
H34H H 0.762335 0.977049 0.421846 0.145 Uiso 1 1 calc R U . . .
H34I H 0.748809 1.000744 0.330327 0.145 Uiso 1 1 calc R U . . .
N31 N 0.3369(3) 0.8940(4) 0.7339(5) 0.0372(17) Uani 1 1 d . . . . .
C31 C 0.3013(4) 0.8931(6) 0.7756(7) 0.048(3) Uani 1 1 d . . . . .
H31 H 0.268657 0.876490 0.751654 0.058 Uiso 1 1 calc R U . . .
C32 C 0.3136(4) 0.9168(6) 0.8538(7) 0.048(3) Uani 1 1 d . . . . .
H32 H 0.289357 0.915482 0.883876 0.058 Uiso 1 1 calc R U . . .
C33 C 0.3602(4) 0.9421(5) 0.8879(7) 0.048(3) Uani 1 1 d . . . . .
H33 H 0.368527 0.959411 0.940727 0.058 Uiso 1 1 calc R U . . .
C34 C 0.3946(4) 0.9417(5) 0.8432(8) 0.052(3) Uani 1 1 d . . . . .
H34 H 0.427364 0.958677 0.865033 0.063 Uiso 1 1 calc R U . . .
C35 C 0.3817(4) 0.9169(4) 0.7674(7) 0.044(2) Uani 1 1 d . . . . .
H35 H 0.406103 0.916273 0.737787 0.053 Uiso 1 1 calc R U . . .
O1W O 0.3522(2) 0.7374(3) 0.6308(4) 0.0288(13) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O28 1.676(5) . ?
Mo1 O19 1.851(5) . ?
Mo1 O18 1.858(5) . ?
Mo1 O13 1.904(5) . ?
Mo1 O5 2.064(5) . ?
Mo1 O9 2.379(5) . ?
Mo2 O29 1.694(5) . ?
Mo2 O20 1.807(5) . ?
Mo2 O14 1.893(5) . ?
Mo2 O13 1.913(5) . ?
Mo2 O6 2.079(5) . ?
Mo2 O9 2.319(5) . ?
Mo3 O30 1.686(5) . ?
Mo3 O21 1.801(5) . ?
Mo3 O15 1.878(5) . ?
Mo3 O14 1.920(5) . ?
Mo3 O7 2.092(6) . ?
Mo3 O10 2.357(5) . ?
Mo4 O31 1.691(5) . ?
Mo4 O16 1.823(5) . ?
Mo4 O22 1.834(5) . ?
Mo4 O15 1.950(5) . ?
Mo4 O8 2.061(5) . ?
Mo4 O10 2.335(5) . ?
Mo5 O32 1.704(5) . ?
Mo5 O2 1.707(5) . ?
Mo5 O17 1.896(5) . ?
Mo5 O16 1.983(5) . ?
Mo5 O23 2.257(5) . ?
Mo5 O11 2.343(5) . ?
Mo6 O33 1.699(6) . ?
Mo6 O1 1.720(6) . ?
Mo6 O17 1.925(5) . ?
Mo6 O18 1.943(5) . ?
Mo6 O24 2.254(5) . ?
Mo6 O11 2.358(5) . ?
Mo7 O34 1.679(5) . ?
Mo7 O24 1.766(5) . ?
Mo7 O27 1.928(5) . ?
Mo7 O19 1.943(5) . ?
Mo7 O25 2.093(5) . ?
Mo7 O12 2.394(5) . ?
Mo8 O35 1.696(5) . ?
Mo8 O25 1.801(5) . ?
Mo8 O26 1.820(5) . ?
Mo8 O20 2.045(5) . ?
Mo8 O21 2.052(5) . ?
Mo8 O12 2.415(5) . ?
Mo9 O36 1.682(5) . ?
Mo9 O23 1.762(5) . ?
Mo9 O27 1.905(5) . ?
Mo9 O22 1.983(5) . ?
Mo9 O26 2.078(5) . ?
Mo9 O12 2.371(5) . ?
P1 O9 1.520(5) . ?
P1 O10 1.534(5) . ?
P1 O11 1.540(5) . ?
P1 O12 1.565(5) . ?
P2 O3 1.514(6) . ?
P2 O5 1.529(5) . ?
P2 O6 1.532(6) . ?
P2 C11 1.790(8) . ?
P3 O4 1.520(7) . ?
P3 O8 1.533(6) . ?
P3 O7 1.536(6) . ?
P3 C21 1.795(9) . ?
C11 C12 1.350(16) . ?
C11 C16 1.368(15) . ?
C12 C13 1.362(17) . ?
C12 H12 0.9500 . ?
C13 C14 1.37(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.33(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.372(17) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.370(17) . ?
C21 C26 1.391(14) . ?
C22 C23 1.429(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.332(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.36(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(18) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
N1 C121 1.500(14) . ?
N1 C131 1.519(13) . ?
N1 C141 1.526(14) . ?
N1 C111 1.546(15) . ?
C111 C112 1.538(19) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C112 C113 1.531(19) . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C113 C114 1.51(2) . ?
C113 H11E 0.9900 . ?
C113 H11F 0.9900 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C121 C122 1.531(18) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C122 C123 1.57(2) . ?
C122 H12C 0.9900 . ?
C122 H12D 0.9900 . ?
C123 C124 1.45(2) . ?
C123 H12E 0.9900 . ?
C123 H12F 0.9900 . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C131 C132 1.532(17) . ?
C131 H13A 0.9900 . ?
C131 H13B 0.9900 . ?
C132 C133 1.50(2) . ?
C132 H13C 0.9900 . ?
C132 H13D 0.9900 . ?
C133 C134 1.511(12) . ?
C133 H13E 0.9900 . ?
C133 H13F 0.9900 . ?
C134 H13G 0.9800 . ?
C134 H13H 0.9800 . ?
C134 H13I 0.9800 . ?
C141 C142 1.527(18) . ?
C141 H14A 0.9900 . ?
C141 H14B 0.9900 . ?
C142 C143 1.495(19) . ?
C142 H14C 0.9900 . ?
C142 H14D 0.9900 . ?
C143 C144 1.53(2) . ?
C143 H14E 0.9900 . ?
C143 H14F 0.9900 . ?
C144 H14G 0.9800 . ?
C144 H14H 0.9800 . ?
C144 H14I 0.9800 . ?
N2 C241 1.502(13) . ?
N2 C211 1.509(12) . ?
N2 C231 1.528(12) . ?
N2 C221 1.531(12) . ?
C211 C212 1.514(14) . ?
C211 H21A 0.9900 . ?
C211 H21B 0.9900 . ?
C212 C213 1.548(16) . ?
C212 H21C 0.9900 . ?
C212 H21D 0.9900 . ?
C213 C214 1.464(18) . ?
C213 H21E 0.9900 . ?
C213 H21F 0.9900 . ?
C214 H21G 0.9800 . ?
C214 H21H 0.9800 . ?
C214 H21I 0.9800 . ?
C221 C222 1.521(10) . ?
C221 H22A 0.9900 . ?
C221 H22B 0.9900 . ?
C222 C223 1.509(11) . ?
C222 H22C 0.9900 . ?
C222 H22D 0.9900 . ?
C223 C224 1.538(12) . ?
C223 H22E 0.9900 . ?
C223 H22F 0.9900 . ?
C224 H22G 0.9800 . ?
C224 H22H 0.9800 . ?
C224 H22I 0.9800 . ?
C231 C232 1.522(14) . ?
C231 H23A 0.9900 . ?
C231 H23B 0.9900 . ?
C232 C233 1.530(17) . ?
C232 H23C 0.9900 . ?
C232 H23D 0.9900 . ?
C233 C234 1.56(2) . ?
C233 H23E 0.9900 . ?
C233 H23F 0.9900 . ?
C234 H23G 0.9800 . ?
C234 H23H 0.9800 . ?
C234 H23I 0.9800 . ?
C241 C242 1.546(10) . ?
C241 H24A 0.9900 . ?
C241 H24B 0.9900 . ?
C242 C243 1.518(12) . ?
C242 H24C 0.9900 . ?
C242 H24D 0.9900 . ?
C243 C244 1.509(12) . ?
C243 H24E 0.9900 . ?
C243 H24F 0.9900 . ?
C244 H24G 0.9800 . ?
C244 H24H 0.9800 . ?
C244 H24I 0.9800 . ?
N3 C341 1.498(14) . ?
N3 C321 1.517(13) . ?
N3 C311 1.538(14) . ?
N3 C331 1.542(14) . ?
C311 C312 1.517(7) . ?
C311 H31A 0.9900 . ?
C311 H31B 0.9900 . ?
C312 C313 1.519(7) . ?
C312 H31C 0.9900 . ?
C312 H31D 0.9900 . ?
C313 C314 1.513(7) . ?
C313 H31E 0.9900 . ?
C313 H31F 0.9900 . ?
C314 H31G 0.9800 . ?
C314 H31H 0.9800 . ?
C314 H31I 0.9800 . ?
C321 C322 1.487(11) . ?
C321 H32A 0.9900 . ?
C321 H32B 0.9900 . ?
C322 C323 1.583(10) . ?
C322 H32C 0.9900 . ?
C322 H32D 0.9900 . ?
C323 C324 1.552(11) . ?
C323 H32E 0.9900 . ?
C323 H32F 0.9900 . ?
C324 H32G 0.9800 . ?
C324 H32H 0.9800 . ?
C324 H32I 0.9800 . ?
C331 C332 1.486(11) . ?
C331 H33A 0.9900 . ?
C331 H33B 0.9900 . ?
C332 C333 1.499(12) . ?
C332 H33C 0.9900 . ?
C332 H33D 0.9900 . ?
C333 C334 1.480(12) . ?
C333 H33E 0.9900 . ?
C333 H33F 0.9900 . ?
C334 H33G 0.9800 . ?
C334 H33H 0.9800 . ?
C334 H33I 0.9800 . ?
C341 C342 1.484(11) . ?
C341 H34A 0.9900 . ?
C341 H34B 0.9900 . ?
C342 C343 1.516(11) . ?
C342 H34C 0.9900 . ?
C342 H34D 0.9900 . ?
C343 C344 1.496(12) . ?
C343 H34E 0.9900 . ?
C343 H34F 0.9900 . ?
C344 H34G 0.9800 . ?
C344 H34H 0.9800 . ?
C344 H34I 0.9800 . ?
N31 C35 1.307(13) . ?
N31 C31 1.365(13) . ?
C31 C32 1.392(15) . ?
C31 H31 0.9500 . ?
C32 C33 1.372(15) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(16) . ?
C33 H33 0.9500 . ?
C34 C35 1.363(16) . ?
C34 H34 0.9500 . ?
C35 H35 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
O28 Mo1 O19 101.9(2) . . ?
O28 Mo1 O18 103.4(2) . . ?
O19 Mo1 O18 90.3(2) . . ?
O28 Mo1 O13 100.0(2) . . ?
O19 Mo1 O13 92.8(2) . . ?
O18 Mo1 O13 155.2(2) . . ?
O28 Mo1 O5 95.1(2) . . ?
O19 Mo1 O5 163.0(2) . . ?
O18 Mo1 O5 86.1(2) . . ?
O13 Mo1 O5 83.8(2) . . ?
O28 Mo1 O9 170.1(2) . . ?
O19 Mo1 O9 85.69(19) . . ?
O18 Mo1 O9 82.7(2) . . ?
O13 Mo1 O9 73.01(19) . . ?
O5 Mo1 O9 77.39(18) . . ?
O29 Mo2 O20 102.6(3) . . ?
O29 Mo2 O14 101.8(2) . . ?
O20 Mo2 O14 91.9(2) . . ?
O29 Mo2 O13 99.0(2) . . ?
O20 Mo2 O13 92.1(2) . . ?
O14 Mo2 O13 157.4(2) . . ?
O29 Mo2 O6 94.4(3) . . ?
O20 Mo2 O6 162.7(2) . . ?
O14 Mo2 O6 87.6(2) . . ?
O13 Mo2 O6 82.0(2) . . ?
O29 Mo2 O9 170.2(2) . . ?
O20 Mo2 O9 84.99(19) . . ?
O14 Mo2 O9 83.98(19) . . ?
O13 Mo2 O9 74.29(19) . . ?
O6 Mo2 O9 77.77(19) . . ?
O30 Mo3 O21 101.7(3) . . ?
O30 Mo3 O15 101.1(3) . . ?
O21 Mo3 O15 94.9(2) . . ?
O30 Mo3 O14 101.8(2) . . ?
O21 Mo3 O14 90.8(2) . . ?
O15 Mo3 O14 154.7(2) . . ?
O30 Mo3 O7 95.3(3) . . ?
O21 Mo3 O7 163.0(2) . . ?
O15 Mo3 O7 82.6(2) . . ?
O14 Mo3 O7 84.8(2) . . ?
O30 Mo3 O10 172.4(2) . . ?
O21 Mo3 O10 84.6(2) . . ?
O15 Mo3 O10 73.8(2) . . ?
O14 Mo3 O10 82.30(19) . . ?
O7 Mo3 O10 78.56(19) . . ?
O31 Mo4 O16 102.3(3) . . ?
O31 Mo4 O22 102.5(3) . . ?
O16 Mo4 O22 93.0(2) . . ?
O31 Mo4 O15 99.6(3) . . ?
O16 Mo4 O15 156.4(2) . . ?
O22 Mo4 O15 90.7(2) . . ?
O31 Mo4 O8 95.4(3) . . ?
O16 Mo4 O8 87.0(2) . . ?
O22 Mo4 O8 161.6(2) . . ?
O15 Mo4 O8 82.3(2) . . ?
O31 Mo4 O10 169.5(2) . . ?
O16 Mo4 O10 83.9(2) . . ?
O22 Mo4 O10 85.34(19) . . ?
O15 Mo4 O10 73.1(2) . . ?
O8 Mo4 O10 76.38(19) . . ?
O32 Mo5 O2 103.7(3) . . ?
O32 Mo5 O17 100.3(2) . . ?
O2 Mo5 O17 100.3(3) . . ?
O32 Mo5 O16 99.8(2) . . ?
O2 Mo5 O16 93.9(2) . . ?
O17 Mo5 O16 151.8(2) . . ?
O32 Mo5 O23 90.8(2) . . ?
O2 Mo5 O23 163.7(2) . . ?
O17 Mo5 O23 84.0(2) . . ?
O16 Mo5 O23 76.1(2) . . ?
O32 Mo5 O11 168.5(2) . . ?
O2 Mo5 O11 87.1(2) . . ?
O17 Mo5 O11 73.59(19) . . ?
O16 Mo5 O11 83.07(19) . . ?
O23 Mo5 O11 78.99(17) . . ?
O33 Mo6 O1 103.6(3) . . ?
O33 Mo6 O17 99.4(2) . . ?
O1 Mo6 O17 100.0(3) . . ?
O33 Mo6 O18 100.4(2) . . ?
O1 Mo6 O18 96.0(2) . . ?
O17 Mo6 O18 150.7(2) . . ?
O33 Mo6 O24 90.1(2) . . ?
O1 Mo6 O24 165.5(2) . . ?
O17 Mo6 O24 82.1(2) . . ?
O18 Mo6 O24 76.51(19) . . ?
O33 Mo6 O11 167.3(2) . . ?
O1 Mo6 O11 87.8(2) . . ?
O17 Mo6 O11 72.76(19) . . ?
O18 Mo6 O11 83.62(19) . . ?
O24 Mo6 O11 79.13(17) . . ?
O34 Mo7 O24 105.5(3) . . ?
O34 Mo7 O27 99.7(3) . . ?
O24 Mo7 O27 97.1(2) . . ?
O34 Mo7 O19 100.8(3) . . ?
O24 Mo7 O19 90.3(2) . . ?
O27 Mo7 O19 155.5(2) . . ?
O34 Mo7 O25 98.6(2) . . ?
O24 Mo7 O25 155.4(2) . . ?
O27 Mo7 O25 83.3(2) . . ?
O19 Mo7 O25 80.5(2) . . ?
O34 Mo7 O12 167.4(3) . . ?
O24 Mo7 O12 85.8(2) . . ?
O27 Mo7 O12 72.79(19) . . ?
O19 Mo7 O12 84.56(18) . . ?
O25 Mo7 O12 70.81(18) . . ?
O35 Mo8 O25 102.1(3) . . ?
O35 Mo8 O26 103.2(3) . . ?
O25 Mo8 O26 97.4(2) . . ?
O35 Mo8 O20 99.1(2) . . ?
O25 Mo8 O20 90.3(2) . . ?
O26 Mo8 O20 154.3(2) . . ?
O35 Mo8 O21 99.8(2) . . ?
O25 Mo8 O21 155.0(2) . . ?
O26 Mo8 O21 89.1(2) . . ?
O20 Mo8 O21 74.5(2) . . ?
O35 Mo8 O12 176.1(2) . . ?
O25 Mo8 O12 74.9(2) . . ?
O26 Mo8 O12 74.8(2) . . ?
O20 Mo8 O12 83.69(18) . . ?
O21 Mo8 O12 83.64(18) . . ?
O36 Mo9 O23 105.7(3) . . ?
O36 Mo9 O27 100.0(3) . . ?
O23 Mo9 O27 97.7(2) . . ?
O36 Mo9 O22 100.2(3) . . ?
O23 Mo9 O22 88.4(2) . . ?
O27 Mo9 O22 156.3(2) . . ?
O36 Mo9 O26 98.0(3) . . ?
O23 Mo9 O26 155.3(2) . . ?
O27 Mo9 O26 84.5(2) . . ?
O22 Mo9 O26 80.7(2) . . ?
O36 Mo9 O12 168.2(2) . . ?
O23 Mo9 O12 85.3(2) . . ?
O27 Mo9 O12 73.69(19) . . ?
O22 Mo9 O12 84.13(19) . . ?
O26 Mo9 O12 71.64(19) . . ?
O9 P1 O10 111.5(3) . . ?
O9 P1 O11 110.0(3) . . ?
O10 P1 O11 110.0(3) . . ?
O9 P1 O12 108.2(3) . . ?
O10 P1 O12 107.8(3) . . ?
O11 P1 O12 109.2(3) . . ?
O3 P2 O5 111.8(3) . . ?
O3 P2 O6 111.3(3) . . ?
O5 P2 O6 113.8(3) . . ?
O3 P2 C11 107.6(4) . . ?
O5 P2 C11 105.7(4) . . ?
O6 P2 C11 106.1(4) . . ?
O4 P3 O8 111.7(3) . . ?
O4 P3 O7 110.7(3) . . ?
O8 P3 O7 113.9(3) . . ?
O4 P3 C21 105.4(4) . . ?
O8 P3 C21 106.0(4) . . ?
O7 P3 C21 108.7(4) . . ?
P2 O5 Mo1 133.1(3) . . ?
P2 O6 Mo2 133.7(3) . . ?
P3 O7 Mo3 131.8(3) . . ?
P3 O8 Mo4 135.1(3) . . ?
P1 O9 Mo2 127.2(3) . . ?
P1 O9 Mo1 126.6(3) . . ?
Mo2 O9 Mo1 90.60(16) . . ?
P1 O10 Mo4 126.7(3) . . ?
P1 O10 Mo3 127.0(3) . . ?
Mo4 O10 Mo3 91.05(18) . . ?
P1 O11 Mo5 130.5(3) . . ?
P1 O11 Mo6 130.0(3) . . ?
Mo5 O11 Mo6 89.22(16) . . ?
P1 O12 Mo9 125.0(3) . . ?
P1 O12 Mo7 124.5(3) . . ?
Mo9 O12 Mo7 89.73(16) . . ?
P1 O12 Mo8 125.3(3) . . ?
Mo9 O12 Mo8 90.80(17) . . ?
Mo7 O12 Mo8 90.72(16) . . ?
Mo1 O13 Mo2 122.1(3) . . ?
Mo2 O14 Mo3 140.3(3) . . ?
Mo3 O15 Mo4 122.0(3) . . ?
Mo4 O16 Mo5 155.5(3) . . ?
Mo5 O17 Mo6 119.5(3) . . ?
Mo1 O18 Mo6 157.4(3) . . ?
Mo1 O19 Mo7 144.2(3) . . ?
Mo2 O20 Mo8 153.8(3) . . ?
Mo3 O21 Mo8 155.2(3) . . ?
Mo4 O22 Mo9 143.1(3) . . ?
Mo9 O23 Mo5 152.5(3) . . ?
Mo7 O24 Mo6 150.1(3) . . ?
Mo8 O25 Mo7 122.8(3) . . ?
Mo8 O26 Mo9 121.8(3) . . ?
Mo9 O27 Mo7 122.5(3) . . ?
C12 C11 C16 115.0(10) . . ?
C12 C11 P2 122.5(8) . . ?
C16 C11 P2 122.0(9) . . ?
C11 C12 C13 125.4(14) . . ?
C11 C12 H12 117.3 . . ?
C13 C12 H12 117.3 . . ?
C12 C13 C14 117.8(15) . . ?
C12 C13 H13 121.1 . . ?
C14 C13 H13 121.1 . . ?
C15 C14 C13 117.7(12) . . ?
C15 C14 H14 121.1 . . ?
C13 C14 H14 121.1 . . ?
C14 C15 C16 123.4(14) . . ?
C14 C15 H15 118.3 . . ?
C16 C15 H15 118.3 . . ?
C11 C16 C15 120.1(14) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C22 C21 C26 119.2(10) . . ?
C22 C21 P3 117.5(7) . . ?
C26 C21 P3 123.1(9) . . ?
C21 C22 C23 118.0(11) . . ?
C21 C22 H22 121.0 . . ?
C23 C22 H22 121.0 . . ?
C24 C23 C22 123.3(14) . . ?
C24 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
C23 C24 C25 117.4(12) . . ?
C23 C24 H24 121.3 . . ?
C25 C24 H24 121.3 . . ?
C24 C25 C26 122.5(12) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C25 C26 C21 119.5(13) . . ?
C25 C26 H26 120.2 . . ?
C21 C26 H26 120.2 . . ?
C121 N1 C131 106.3(8) . . ?
C121 N1 C141 112.6(11) . . ?
C131 N1 C141 111.3(9) . . ?
C121 N1 C111 107.6(9) . . ?
C131 N1 C111 109.8(10) . . ?
C141 N1 C111 109.2(8) . . ?
C112 C111 N1 114.0(8) . . ?
C112 C111 H11A 108.8 . . ?
N1 C111 H11A 108.8 . . ?
C112 C111 H11B 108.8 . . ?
N1 C111 H11B 108.8 . . ?
H11A C111 H11B 107.7 . . ?
C113 C112 C111 106.7(10) . . ?
C113 C112 H11C 110.4 . . ?
C111 C112 H11C 110.4 . . ?
C113 C112 H11D 110.4 . . ?
C111 C112 H11D 110.4 . . ?
H11C C112 H11D 108.6 . . ?
C114 C113 C112 112.5(12) . . ?
C114 C113 H11E 109.1 . . ?
C112 C113 H11E 109.1 . . ?
C114 C113 H11F 109.1 . . ?
C112 C113 H11F 109.1 . . ?
H11E C113 H11F 107.8 . . ?
C113 C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
N1 C121 C122 112.5(9) . . ?
N1 C121 H12A 109.1 . . ?
C122 C121 H12A 109.1 . . ?
N1 C121 H12B 109.1 . . ?
C122 C121 H12B 109.1 . . ?
H12A C121 H12B 107.8 . . ?
C121 C122 C123 112.5(10) . . ?
C121 C122 H12C 109.1 . . ?
C123 C122 H12C 109.1 . . ?
C121 C122 H12D 109.1 . . ?
C123 C122 H12D 109.1 . . ?
H12C C122 H12D 107.8 . . ?
C124 C123 C122 111.2(12) . . ?
C124 C123 H12E 109.4 . . ?
C122 C123 H12E 109.4 . . ?
C124 C123 H12F 109.4 . . ?
C122 C123 H12F 109.4 . . ?
H12E C123 H12F 108.0 . . ?
C123 C124 H12G 109.5 . . ?
C123 C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
C123 C124 H12I 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
N1 C131 C132 115.8(8) . . ?
N1 C131 H13A 108.3 . . ?
C132 C131 H13A 108.3 . . ?
N1 C131 H13B 108.3 . . ?
C132 C131 H13B 108.3 . . ?
H13A C131 H13B 107.4 . . ?
C133 C132 C131 113.4(12) . . ?
C133 C132 H13C 108.9 . . ?
C131 C132 H13C 108.9 . . ?
C133 C132 H13D 108.9 . . ?
C131 C132 H13D 108.9 . . ?
H13C C132 H13D 107.7 . . ?
C132 C133 C134 112.7(14) . . ?
C132 C133 H13E 109.1 . . ?
C134 C133 H13E 109.1 . . ?
C132 C133 H13F 109.1 . . ?
C134 C133 H13F 109.1 . . ?
H13E C133 H13F 107.8 . . ?
C133 C134 H13G 109.5 . . ?
C133 C134 H13H 109.5 . . ?
H13G C134 H13H 109.5 . . ?
C133 C134 H13I 109.5 . . ?
H13G C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
N1 C141 C142 114.9(9) . . ?
N1 C141 H14A 108.5 . . ?
C142 C141 H14A 108.5 . . ?
N1 C141 H14B 108.5 . . ?
C142 C141 H14B 108.5 . . ?
H14A C141 H14B 107.5 . . ?
C143 C142 C141 111.9(10) . . ?
C143 C142 H14C 109.2 . . ?
C141 C142 H14C 109.2 . . ?
C143 C142 H14D 109.2 . . ?
C141 C142 H14D 109.2 . . ?
H14C C142 H14D 107.9 . . ?
C142 C143 C144 109.4(12) . . ?
C142 C143 H14E 109.8 . . ?
C144 C143 H14E 109.8 . . ?
C142 C143 H14F 109.8 . . ?
C144 C143 H14F 109.8 . . ?
H14E C143 H14F 108.2 . . ?
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 . . ?
C241 N2 C211 111.8(8) . . ?
C241 N2 C231 106.0(7) . . ?
C211 N2 C231 111.6(7) . . ?
C241 N2 C221 110.8(8) . . ?
C211 N2 C221 105.9(7) . . ?
C231 N2 C221 110.8(8) . . ?
N2 C211 C212 114.4(8) . . ?
N2 C211 H21A 108.7 . . ?
C212 C211 H21A 108.7 . . ?
N2 C211 H21B 108.7 . . ?
C212 C211 H21B 108.7 . . ?
H21A C211 H21B 107.6 . . ?
C211 C212 C213 109.4(9) . . ?
C211 C212 H21C 109.8 . . ?
C213 C212 H21C 109.8 . . ?
C211 C212 H21D 109.8 . . ?
C213 C212 H21D 109.8 . . ?
H21C C212 H21D 108.2 . . ?
C214 C213 C212 111.3(10) . . ?
C214 C213 H21E 109.4 . . ?
C212 C213 H21E 109.4 . . ?
C214 C213 H21F 109.4 . . ?
C212 C213 H21F 109.4 . . ?
H21E C213 H21F 108.0 . . ?
C213 C214 H21G 109.5 . . ?
C213 C214 H21H 109.5 . . ?
H21G C214 H21H 109.5 . . ?
C213 C214 H21I 109.5 . . ?
H21G C214 H21I 109.5 . . ?
H21H C214 H21I 109.5 . . ?
C222 C221 N2 112.8(8) . . ?
C222 C221 H22A 109.0 . . ?
N2 C221 H22A 109.0 . . ?
C222 C221 H22B 109.0 . . ?
N2 C221 H22B 109.0 . . ?
H22A C221 H22B 107.8 . . ?
C223 C222 C221 115.0(9) . . ?
C223 C222 H22C 108.5 . . ?
C221 C222 H22C 108.5 . . ?
C223 C222 H22D 108.5 . . ?
C221 C222 H22D 108.5 . . ?
H22C C222 H22D 107.5 . . ?
C222 C223 C224 110.8(9) . . ?
C222 C223 H22E 109.5 . . ?
C224 C223 H22E 109.5 . . ?
C222 C223 H22F 109.5 . . ?
C224 C223 H22F 109.5 . . ?
H22E C223 H22F 108.1 . . ?
C223 C224 H22G 109.5 . . ?
C223 C224 H22H 109.5 . . ?
H22G C224 H22H 109.5 . . ?
C223 C224 H22I 109.5 . . ?
H22G C224 H22I 109.5 . . ?
H22H C224 H22I 109.5 . . ?
C232 C231 N2 116.7(8) . . ?
C232 C231 H23A 108.1 . . ?
N2 C231 H23A 108.1 . . ?
C232 C231 H23B 108.1 . . ?
N2 C231 H23B 108.1 . . ?
H23A C231 H23B 107.3 . . ?
C231 C232 C233 108.7(8) . . ?
C231 C232 H23C 109.9 . . ?
C233 C232 H23C 109.9 . . ?
C231 C232 H23D 109.9 . . ?
C233 C232 H23D 109.9 . . ?
H23C C232 H23D 108.3 . . ?
C232 C233 C234 108.7(11) . . ?
C232 C233 H23E 109.9 . . ?
C234 C233 H23E 109.9 . . ?
C232 C233 H23F 109.9 . . ?
C234 C233 H23F 109.9 . . ?
H23E C233 H23F 108.3 . . ?
C233 C234 H23G 109.5 . . ?
C233 C234 H23H 109.5 . . ?
H23G C234 H23H 109.5 . . ?
C233 C234 H23I 109.5 . . ?
H23G C234 H23I 109.5 . . ?
H23H C234 H23I 109.5 . . ?
N2 C241 C242 117.3(8) . . ?
N2 C241 H24A 108.0 . . ?
C242 C241 H24A 108.0 . . ?
N2 C241 H24B 108.0 . . ?
C242 C241 H24B 108.0 . . ?
H24A C241 H24B 107.2 . . ?
C243 C242 C241 110.4(9) . . ?
C243 C242 H24C 109.6 . . ?
C241 C242 H24C 109.6 . . ?
C243 C242 H24D 109.6 . . ?
C241 C242 H24D 109.6 . . ?
H24C C242 H24D 108.1 . . ?
C244 C243 C242 115.7(11) . . ?
C244 C243 H24E 108.4 . . ?
C242 C243 H24E 108.4 . . ?
C244 C243 H24F 108.4 . . ?
C242 C243 H24F 108.4 . . ?
H24E C243 H24F 107.4 . . ?
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 . . ?
C341 N3 C321 109.9(9) . . ?
C341 N3 C311 111.6(8) . . ?
C321 N3 C311 111.6(9) . . ?
C341 N3 C331 112.2(9) . . ?
C321 N3 C331 102.8(8) . . ?
C311 N3 C331 108.5(9) . . ?
C312 C311 N3 116.9(9) . . ?
C312 C311 H31A 108.1 . . ?
N3 C311 H31A 108.1 . . ?
C312 C311 H31B 108.1 . . ?
N3 C311 H31B 108.1 . . ?
H31A C311 H31B 107.3 . . ?
C311 C312 C313 114.1(7) . . ?
C311 C312 H31C 108.7 . . ?
C313 C312 H31C 108.7 . . ?
C311 C312 H31D 108.7 . . ?
C313 C312 H31D 108.7 . . ?
H31C C312 H31D 107.6 . . ?
C314 C313 C312 114.4(7) . . ?
C314 C313 H31E 108.7 . . ?
C312 C313 H31E 108.7 . . ?
C314 C313 H31F 108.7 . . ?
C312 C313 H31F 108.7 . . ?
H31E C313 H31F 107.6 . . ?
C313 C314 H31G 109.5 . . ?
C313 C314 H31H 109.5 . . ?
H31G C314 H31H 109.5 . . ?
C313 C314 H31I 109.5 . . ?
H31G C314 H31I 109.5 . . ?
H31H C314 H31I 109.5 . . ?
C322 C321 N3 117.1(9) . . ?
C322 C321 H32A 108.0 . . ?
N3 C321 H32A 108.0 . . ?
C322 C321 H32B 108.0 . . ?
N3 C321 H32B 108.0 . . ?
H32A C321 H32B 107.3 . . ?
C321 C322 C323 108.2(9) . . ?
C321 C322 H32C 110.1 . . ?
C323 C322 H32C 110.1 . . ?
C321 C322 H32D 110.1 . . ?
C323 C322 H32D 110.1 . . ?
H32C C322 H32D 108.4 . . ?
C324 C323 C322 103.2(8) . . ?
C324 C323 H32E 111.1 . . ?
C322 C323 H32E 111.1 . . ?
C324 C323 H32F 111.1 . . ?
C322 C323 H32F 111.1 . . ?
H32E C323 H32F 109.1 . . ?
C323 C324 H32G 109.5 . . ?
C323 C324 H32H 109.5 . . ?
H32G C324 H32H 109.5 . . ?
C323 C324 H32I 109.5 . . ?
H32G C324 H32I 109.5 . . ?
H32H C324 H32I 109.5 . . ?
C332 C331 N3 113.2(10) . . ?
C332 C331 H33A 108.9 . . ?
N3 C331 H33A 108.9 . . ?
C332 C331 H33B 108.9 . . ?
N3 C331 H33B 108.9 . . ?
H33A C331 H33B 107.8 . . ?
C331 C332 C333 115.7(11) . . ?
C331 C332 H33C 108.4 . . ?
C333 C332 H33C 108.4 . . ?
C331 C332 H33D 108.4 . . ?
C333 C332 H33D 108.4 . . ?
H33C C332 H33D 107.4 . . ?
C334 C333 C332 117.5(13) . . ?
C334 C333 H33E 107.9 . . ?
C332 C333 H33E 107.9 . . ?
C334 C333 H33F 107.9 . . ?
C332 C333 H33F 107.9 . . ?
H33E C333 H33F 107.2 . . ?
C333 C334 H33G 109.5 . . ?
C333 C334 H33H 109.5 . . ?
H33G C334 H33H 109.5 . . ?
C333 C334 H33I 109.5 . . ?
H33G C334 H33I 109.5 . . ?
H33H C334 H33I 109.5 . . ?
C342 C341 N3 119.5(10) . . ?
C342 C341 H34A 107.5 . . ?
N3 C341 H34A 107.5 . . ?
C342 C341 H34B 107.5 . . ?
N3 C341 H34B 107.5 . . ?
H34A C341 H34B 107.0 . . ?
C341 C342 C343 115.0(10) . . ?
C341 C342 H34C 108.5 . . ?
C343 C342 H34C 108.5 . . ?
C341 C342 H34D 108.5 . . ?
C343 C342 H34D 108.5 . . ?
H34C C342 H34D 107.5 . . ?
C344 C343 C342 118.3(11) . . ?
C344 C343 H34E 107.7 . . ?
C342 C343 H34E 107.7 . . ?
C344 C343 H34F 107.7 . . ?
C342 C343 H34F 107.7 . . ?
H34E C343 H34F 107.1 . . ?
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 . . ?
C35 N31 C31 120.1(9) . . ?
N31 C31 C32 118.8(9) . . ?
N31 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
C33 C32 C31 120.7(10) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 117.8(10) . . ?
C32 C33 H33 121.1 . . ?
C34 C33 H33 121.1 . . ?
C35 C34 C33 119.8(10) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
N31 C35 C34 122.6(10) . . ?
N31 C35 H35 118.7 . . ?
C34 C35 H35 118.7 . . ?

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
O3 P2 O5 Mo1 -117.5(4) . . . . ?
O6 P2 O5 Mo1 9.7(5) . . . . ?
C11 P2 O5 Mo1 125.7(5) . . . . ?
O3 P2 O6 Mo2 114.9(5) . . . . ?
O5 P2 O6 Mo2 -12.5(6) . . . . ?
C11 P2 O6 Mo2 -128.3(5) . . . . ?
O4 P3 O7 Mo3 -115.1(5) . . . . ?
O8 P3 O7 Mo3 11.7(6) . . . . ?
C21 P3 O7 Mo3 129.7(5) . . . . ?
O4 P3 O8 Mo4 117.4(5) . . . . ?
O7 P3 O8 Mo4 -8.8(6) . . . . ?
C21 P3 O8 Mo4 -128.3(5) . . . . ?
O10 P1 O9 Mo2 52.2(4) . . . . ?
O11 P1 O9 Mo2 174.5(3) . . . . ?
O12 P1 O9 Mo2 -66.2(4) . . . . ?
O10 P1 O9 Mo1 177.7(3) . . . . ?
O11 P1 O9 Mo1 -60.0(4) . . . . ?
O12 P1 O9 Mo1 59.3(4) . . . . ?
O9 P1 O10 Mo4 -179.3(3) . . . . ?
O11 P1 O10 Mo4 58.4(4) . . . . ?
O12 P1 O10 Mo4 -60.7(4) . . . . ?
O9 P1 O10 Mo3 -53.1(4) . . . . ?
O11 P1 O10 Mo3 -175.4(3) . . . . ?
O12 P1 O10 Mo3 65.5(4) . . . . ?
O9 P1 O11 Mo5 -174.8(3) . . . . ?
O10 P1 O11 Mo5 -51.6(4) . . . . ?
O12 P1 O11 Mo5 66.6(4) . . . . ?
O9 P1 O11 Mo6 51.3(4) . . . . ?
O10 P1 O11 Mo6 174.5(3) . . . . ?
O12 P1 O11 Mo6 -67.3(4) . . . . ?
O9 P1 O12 Mo9 -179.2(3) . . . . ?
O10 P1 O12 Mo9 60.1(4) . . . . ?
O11 P1 O12 Mo9 -59.5(4) . . . . ?
O9 P1 O12 Mo7 -60.8(4) . . . . ?
O10 P1 O12 Mo7 178.5(3) . . . . ?
O11 P1 O12 Mo7 58.9(4) . . . . ?
O9 P1 O12 Mo8 59.6(4) . . . . ?
O10 P1 O12 Mo8 -61.1(4) . . . . ?
O11 P1 O12 Mo8 179.3(3) . . . . ?
O29 Mo2 O14 Mo3 -118.0(5) . . . . ?
O20 Mo2 O14 Mo3 -14.7(5) . . . . ?
O13 Mo2 O14 Mo3 85.5(7) . . . . ?
O6 Mo2 O14 Mo3 148.0(5) . . . . ?
O9 Mo2 O14 Mo3 70.1(4) . . . . ?
O30 Mo3 O15 Mo4 176.4(3) . . . . ?
O21 Mo3 O15 Mo4 -80.7(3) . . . . ?
O14 Mo3 O15 Mo4 21.7(7) . . . . ?
O7 Mo3 O15 Mo4 82.4(3) . . . . ?
O10 Mo3 O15 Mo4 2.2(3) . . . . ?
O31 Mo4 O16 Mo5 -140.8(7) . . . . ?
O22 Mo4 O16 Mo5 -37.3(7) . . . . ?
O15 Mo4 O16 Mo5 61.4(10) . . . . ?
O8 Mo4 O16 Mo5 124.3(7) . . . . ?
O10 Mo4 O16 Mo5 47.7(7) . . . . ?
O32 Mo5 O17 Mo6 169.7(3) . . . . ?
O2 Mo5 O17 Mo6 63.6(3) . . . . ?
O16 Mo5 O17 Mo6 -55.5(6) . . . . ?
O23 Mo5 O17 Mo6 -100.5(3) . . . . ?
O11 Mo5 O17 Mo6 -20.3(2) . . . . ?
O28 Mo1 O18 Mo6 142.9(8) . . . . ?
O19 Mo1 O18 Mo6 40.6(8) . . . . ?
O13 Mo1 O18 Mo6 -56.6(10) . . . . ?
O5 Mo1 O18 Mo6 -122.7(8) . . . . ?
O9 Mo1 O18 Mo6 -45.0(8) . . . . ?
O28 Mo1 O19 Mo7 -127.1(5) . . . . ?
O18 Mo1 O19 Mo7 -23.3(5) . . . . ?
O13 Mo1 O19 Mo7 132.1(5) . . . . ?
O5 Mo1 O19 Mo7 54.3(10) . . . . ?
O9 Mo1 O19 Mo7 59.4(5) . . . . ?
O29 Mo2 O20 Mo8 144.1(7) . . . . ?
O14 Mo2 O20 Mo8 41.6(7) . . . . ?
O13 Mo2 O20 Mo8 -116.2(7) . . . . ?
O6 Mo2 O20 Mo8 -46.5(12) . . . . ?
O9 Mo2 O20 Mo8 -42.2(7) . . . . ?
O30 Mo3 O21 Mo8 -144.0(7) . . . . ?
O15 Mo3 O21 Mo8 113.6(7) . . . . ?
O14 Mo3 O21 Mo8 -41.8(7) . . . . ?
O7 Mo3 O21 Mo8 32.8(13) . . . . ?
O10 Mo3 O21 Mo8 40.4(7) . . . . ?
O31 Mo4 O22 Mo9 125.6(5) . . . . ?
O16 Mo4 O22 Mo9 22.3(5) . . . . ?
O15 Mo4 O22 Mo9 -134.3(5) . . . . ?
O8 Mo4 O22 Mo9 -67.2(9) . . . . ?
O10 Mo4 O22 Mo9 -61.3(5) . . . . ?
O36 Mo9 O23 Mo5 137.5(6) . . . . ?
O27 Mo9 O23 Mo5 -119.8(6) . . . . ?
O22 Mo9 O23 Mo5 37.3(6) . . . . ?
O26 Mo9 O23 Mo5 -26.1(10) . . . . ?
O12 Mo9 O23 Mo5 -47.0(6) . . . . ?
O34 Mo7 O24 Mo6 -134.6(5) . . . . ?
O27 Mo7 O24 Mo6 123.2(5) . . . . ?
O19 Mo7 O24 Mo6 -33.3(6) . . . . ?
O25 Mo7 O24 Mo6 33.8(9) . . . . ?
O12 Mo7 O24 Mo6 51.2(5) . . . . ?
O35 Mo8 O25 Mo7 169.4(3) . . . . ?
O26 Mo8 O25 Mo7 64.1(3) . . . . ?
O20 Mo8 O25 Mo7 -91.2(3) . . . . ?
O21 Mo8 O25 Mo7 -39.7(7) . . . . ?
O12 Mo8 O25 Mo7 -7.8(3) . . . . ?
O35 Mo8 O26 Mo9 -167.5(3) . . . . ?
O25 Mo8 O26 Mo9 -63.1(4) . . . . ?
O20 Mo8 O26 Mo9 43.1(7) . . . . ?
O21 Mo8 O26 Mo9 92.7(3) . . . . ?
O12 Mo8 O26 Mo9 9.0(3) . . . . ?
O3 P2 C11 C12 -77.2(11) . . . . ?
O5 P2 C11 C12 42.4(11) . . . . ?
O6 P2 C11 C12 163.5(11) . . . . ?
O3 P2 C11 C16 94.7(9) . . . . ?
O5 P2 C11 C16 -145.7(9) . . . . ?
O6 P2 C11 C16 -24.5(10) . . . . ?
C16 C11 C12 C13 9(2) . . . . ?
P2 C11 C12 C13 -178.8(14) . . . . ?
C11 C12 C13 C14 -6(3) . . . . ?
C12 C13 C14 C15 -1(3) . . . . ?
C13 C14 C15 C16 5(3) . . . . ?
C12 C11 C16 C15 -4.4(19) . . . . ?
P2 C11 C16 C15 -176.9(11) . . . . ?
C14 C15 C16 C11 -2(3) . . . . ?
O4 P3 C21 C22 160.9(8) . . . . ?
O8 P3 C21 C22 42.4(9) . . . . ?
O7 P3 C21 C22 -80.5(9) . . . . ?
O4 P3 C21 C26 -14.7(10) . . . . ?
O8 P3 C21 C26 -133.2(9) . . . . ?
O7 P3 C21 C26 104.0(10) . . . . ?
C26 C21 C22 C23 -0.8(17) . . . . ?
P3 C21 C22 C23 -176.5(9) . . . . ?
C21 C22 C23 C24 -2(2) . . . . ?
C22 C23 C24 C25 3(2) . . . . ?
C23 C24 C25 C26 -1(2) . . . . ?
C24 C25 C26 C21 -2(2) . . . . ?
C22 C21 C26 C25 2.4(18) . . . . ?
P3 C21 C26 C25 177.9(9) . . . . ?
C121 N1 C111 C112 66.2(13) . . . . ?
C131 N1 C111 C112 -49.0(12) . . . . ?
C141 N1 C111 C112 -171.3(10) . . . . ?
N1 C111 C112 C113 -173.1(10) . . . . ?
C111 C112 C113 C114 -173.9(12) . . . . ?
C131 N1 C121 C122 -176.7(12) . . . . ?
C141 N1 C121 C122 -54.5(15) . . . . ?
C111 N1 C121 C122 65.8(15) . . . . ?
N1 C121 C122 C123 149.6(13) . . . . ?
C121 C122 C123 C124 177.9(14) . . . . ?
C121 N1 C131 C132 -179.1(12) . . . . ?
C141 N1 C131 C132 57.9(15) . . . . ?
C111 N1 C131 C132 -63.1(14) . . . . ?
N1 C131 C132 C133 -106.6(14) . . . . ?
C131 C132 C133 C134 177.8(13) . . . . ?
C121 N1 C141 C142 -50.3(13) . . . . ?
C131 N1 C141 C142 69.0(13) . . . . ?
C111 N1 C141 C142 -169.7(9) . . . . ?
N1 C141 C142 C143 -164.8(10) . . . . ?
C141 C142 C143 C144 -179.9(12) . . . . ?
C241 N2 C211 C212 -63.0(12) . . . . ?
C231 N2 C211 C212 55.6(13) . . . . ?
C221 N2 C211 C212 176.2(10) . . . . ?
N2 C211 C212 C213 173.3(11) . . . . ?
C211 C212 C213 C214 175.9(13) . . . . ?
C241 N2 C221 C222 52.0(12) . . . . ?
C211 N2 C221 C222 173.5(10) . . . . ?
C231 N2 C221 C222 -65.4(12) . . . . ?
N2 C221 C222 C223 153.4(10) . . . . ?
C221 C222 C223 C224 -76.5(14) . . . . ?
C241 N2 C231 C232 178.8(8) . . . . ?
C211 N2 C231 C232 56.8(10) . . . . ?
C221 N2 C231 C232 -60.9(10) . . . . ?
N2 C231 C232 C233 -173.8(9) . . . . ?
C231 C232 C233 C234 -175.3(11) . . . . ?
C211 N2 C241 C242 -53.8(13) . . . . ?
C231 N2 C241 C242 -175.7(10) . . . . ?
C221 N2 C241 C242 64.1(13) . . . . ?
N2 C241 C242 C243 -171.7(13) . . . . ?
C241 C242 C243 C244 -179.2(17) . . . . ?
C341 N3 C311 C312 -66.2(15) . . . . ?
C321 N3 C311 C312 57.2(14) . . . . ?
C331 N3 C311 C312 169.7(11) . . . . ?
N3 C311 C312 C313 162.6(12) . . . . ?
C311 C312 C313 C314 131.6(19) . . . . ?
C341 N3 C321 C322 163.9(10) . . . . ?
C311 N3 C321 C322 39.5(14) . . . . ?
C331 N3 C321 C322 -76.6(12) . . . . ?
N3 C321 C322 C323 177.8(9) . . . . ?
C321 C322 C323 C324 179.9(10) . . . . ?
C341 N3 C331 C332 -64.3(15) . . . . ?
C321 N3 C331 C332 177.6(12) . . . . ?
C311 N3 C331 C332 59.4(14) . . . . ?
N3 C331 C332 C333 175.3(14) . . . . ?
C331 C332 C333 C334 171.1(17) . . . . ?
C321 N3 C341 C342 68.8(16) . . . . ?
C311 N3 C341 C342 -166.9(13) . . . . ?
C331 N3 C341 C342 -44.9(17) . . . . ?
N3 C341 C342 C343 -171.7(13) . . . . ?
C341 C342 C343 C344 -77(2) . . . . ?
C35 N31 C31 C32 0.0(16) . . . . ?
N31 C31 C32 C33 1.5(18) . . . . ?
C31 C32 C33 C34 -1.7(18) . . . . ?
C32 C33 C34 C35 0.3(18) . . . . ?
C31 N31 C35 C34 -1.4(16) . . . . ?
C33 C34 C35 N31 1.2(18) . . . . ?

_refine_diff_density_max         2.087
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.141



####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2282518'
loop_
_audit_author_name
_audit_author_address
'Kosuke Suzuki'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2023-08-24 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            'C120 H267 Mo18 N10 O72 P6'
_chemical_formula_weight         4915.16

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'

_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                   14.2945(2)
_cell_length_b                   24.5625(4)
_cell_length_c                   29.1153(5)
_cell_angle_alpha                111.6533(15)
_cell_angle_beta                 98.3822(14)
_cell_angle_gamma                95.1863(13)
_cell_volume                     9283.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    38178
_cell_measurement_theta_min      2.0630
_cell_measurement_theta_max      30.0170

_exptl_crystal_description       Block
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_F_000             4958
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.304
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97016
_exptl_absorpt_correction_T_max  1.00000
_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.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            187889
_diffrn_reflns_av_unetI/netI     0.1198
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.060
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             56613
_reflns_number_gt                30141
_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)+(0.1028P)²+6.0955P] 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         56613
_refine_ls_number_parameters     2036
_refine_ls_number_restraints     802
_refine_ls_R_factor_all          0.1524
_refine_ls_R_factor_gt           0.0775
_refine_ls_wR_factor_ref         0.2217
_refine_ls_wR_factor_gt          0.1899
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo11 Mo 0.04802(5) 0.62470(3) 0.87594(2) 0.03157(14) Uani 1 1 d . . . . .
Mo12 Mo -0.12784(4) 0.56695(3) 0.76138(2) 0.03079(14) Uani 1 1 d . . . . .
Mo13 Mo -0.09840(5) 0.60382(3) 0.66415(2) 0.03097(14) Uani 1 1 d . . . . .
Mo14 Mo 0.13622(5) 0.68791(3) 0.67015(2) 0.03497(15) Uani 1 1 d . . . . .
Mo15 Mo 0.29618(5) 0.74028(3) 0.77579(3) 0.03505(15) Uani 1 1 d . . . . .
Mo16 Mo 0.24241(5) 0.72020(3) 0.88994(2) 0.03057(14) Uani 1 1 d . . . . .
Mo17 Mo -0.10114(5) 0.72905(3) 0.84420(3) 0.03801(16) Uani 1 1 d . . . . .
Mo18 Mo -0.06007(5) 0.76036(3) 0.74296(2) 0.03370(15) Uani 1 1 d . . . . .
Mo19 Mo 0.10430(5) 0.81587(3) 0.85001(3) 0.03499(15) Uani 1 1 d . . . . .
Mo21 Mo 0.39009(4) 0.28058(3) 0.68791(2) 0.02555(13) Uani 1 1 d . . . . .
Mo22 Mo 0.15949(4) 0.21737(3) 0.60826(2) 0.02576(13) Uani 1 1 d . . . . .
Mo23 Mo -0.01401(4) 0.15177(3) 0.64520(2) 0.02986(14) Uani 1 1 d . . . . .
Mo24 Mo 0.02162(5) 0.16883(3) 0.77940(3) 0.03735(16) Uani 1 1 d . . . . .
Mo25 Mo 0.23335(5) 0.22806(3) 0.85298(2) 0.03718(16) Uani 1 1 d . . . . .
Mo26 Mo 0.43821(4) 0.27503(3) 0.80225(2) 0.02784(13) Uani 1 1 d . . . . .
Mo27 Mo 0.32307(5) 0.11546(3) 0.63445(2) 0.03273(15) Uani 1 1 d . . . . .
Mo28 Mo 0.14312(5) 0.05913(3) 0.67810(3) 0.03524(15) Uani 1 1 d . . . . .
Mo29 Mo 0.35853(5) 0.11808(3) 0.75420(3) 0.03429(15) Uani 1 1 d . . . . .
P1 P 0.07529(12) 0.66456(8) 0.77563(6) 0.0232(3) Uani 1 1 d . . . . .
P2 P 0.25051(14) 0.57622(8) 0.84838(7) 0.0290(4) Uani 1 1 d . . . . .
P3 P -0.01505(13) 0.48719(8) 0.67406(7) 0.0286(4) Uani 1 1 d . . . . .
P4 P 0.21075(12) 0.21208(8) 0.72666(6) 0.0238(4) Uani 1 1 d . . . . .
P5 P 0.00635(13) 0.29484(8) 0.66990(7) 0.0294(4) Uani 1 1 d . . . . .
P6 P 0.35658(13) 0.39031(8) 0.78924(7) 0.0286(4) Uani 1 1 d . . . . .
O101 O 0.2012(4) 0.6327(3) 0.6490(2) 0.0480(15) Uani 1 1 d . . . . .
O102 O 0.3481(4) 0.6799(3) 0.7497(2) 0.0450(14) Uani 1 1 d . . . . .
O103 O -0.0222(4) 0.4220(2) 0.64047(19) 0.0368(12) Uani 1 1 d . . . . .
O104 O 0.3121(4) 0.5371(2) 0.86504(18) 0.0368(12) Uani 1 1 d . . . . .
O105 O -0.0469(3) 0.5231(2) 0.64315(17) 0.0301(11) Uani 1 1 d . . . . .
O106 O -0.0669(3) 0.4947(2) 0.71772(18) 0.0298(11) Uani 1 1 d . . . . .
O107 O 0.1503(4) 0.5679(2) 0.85962(17) 0.0299(11) Uani 1 1 d . . . . .
O108 O 0.2993(3) 0.6412(2) 0.87198(17) 0.0283(10) Uani 1 1 d . . . . .
O109 O -0.0008(3) 0.61233(19) 0.74073(16) 0.0252(10) Uani 1 1 d . . . . .
O110 O 0.1226(3) 0.65371(19) 0.82123(17) 0.0260(10) Uani 1 1 d . . . . .
O111 O 0.1510(3) 0.6756(2) 0.74689(17) 0.0301(11) Uani 1 1 d . . . . .
O112 O 0.0251(3) 0.7197(2) 0.79609(17) 0.0268(10) Uani 1 1 d . . . . .
O113 O -0.1760(3) 0.5680(2) 0.69792(19) 0.0345(12) Uani 1 1 d . . . . .
O114 O -0.0280(3) 0.5694(2) 0.81419(18) 0.0317(11) Uani 1 1 d . . . . .
O115 O 0.1589(4) 0.6815(2) 0.91763(17) 0.0348(12) Uani 1 1 d . . . . .
O116 O 0.2932(4) 0.7296(2) 0.83882(19) 0.0356(12) Uani 1 1 d . . . . .
O117 O 0.2334(4) 0.7499(2) 0.71735(19) 0.0367(12) Uani 1 1 d . . . . .
O118 O 0.0132(4) 0.6348(2) 0.65362(18) 0.0346(12) Uani 1 1 d . . . . .
O119 O -0.1235(3) 0.6775(2) 0.70168(18) 0.0327(11) Uani 1 1 d . . . . .
O120 O -0.1468(4) 0.6408(2) 0.79734(19) 0.0354(12) Uani 1 1 d . . . . .
O121 O -0.0238(4) 0.6817(2) 0.87740(18) 0.0351(12) Uani 1 1 d . . . . .
O122 O 0.1633(4) 0.7755(2) 0.89104(19) 0.0363(12) Uani 1 1 d . . . . .
O123 O 0.1938(3) 0.8010(2) 0.81372(19) 0.0337(11) Uani 1 1 d . . . . .
O124 O 0.0341(4) 0.7464(2) 0.70983(18) 0.0331(11) Uani 1 1 d . . . . .
O125 O -0.1447(4) 0.7493(2) 0.7923(2) 0.0395(13) Uani 1 1 d . . . . .
O126 O -0.0130(4) 0.7947(2) 0.87929(19) 0.0378(12) Uani 1 1 d . . . . .
O127 O 0.0091(4) 0.8251(2) 0.80126(19) 0.0357(12) Uani 1 1 d . . . . .
O128 O -0.1740(4) 0.5862(2) 0.60889(19) 0.0408(13) Uani 1 1 d . . . . .
O129 O -0.2195(4) 0.5242(2) 0.7682(2) 0.0379(12) Uani 1 1 d . . . . .
O130 O 0.0124(4) 0.5995(3) 0.91823(19) 0.0436(14) Uani 1 1 d . . . . .
O131 O 0.3287(4) 0.7572(2) 0.9413(2) 0.0427(14) Uani 1 1 d . . . . .
O132 O 0.3870(4) 0.7981(3) 0.7953(2) 0.0485(15) Uani 1 1 d . . . . .
O133 O 0.1176(4) 0.7118(3) 0.6226(2) 0.0481(15) Uani 1 1 d . . . . .
O134 O -0.1305(4) 0.7967(3) 0.7164(2) 0.0456(14) Uani 1 1 d . . . . .
O135 O -0.1895(4) 0.7394(3) 0.8779(2) 0.0501(15) Uani 1 1 d . . . . .
O136 O 0.1383(4) 0.8871(2) 0.8909(2) 0.0451(14) Uani 1 1 d . . . . .
O201 O -0.0134(4) 0.2355(3) 0.8071(2) 0.0474(15) Uani 1 1 d . . . . .
O202 O 0.1867(4) 0.2922(3) 0.8756(2) 0.0466(15) Uani 1 1 d . . . . .
O203 O -0.0608(4) 0.3363(2) 0.6630(2) 0.0399(13) Uani 1 1 d . . . . .
O204 O 0.3862(4) 0.4575(2) 0.8100(2) 0.0368(12) Uani 1 1 d . . . . .
O205 O -0.0514(3) 0.2366(2) 0.66371(19) 0.0329(11) Uani 1 1 d . . . . .
O206 O 0.0813(3) 0.2882(2) 0.63691(17) 0.0287(10) Uani 1 1 d . . . . .
O207 O 0.3673(3) 0.36479(19) 0.73463(17) 0.0260(10) Uani 1 1 d . . . . .
O208 O 0.4101(3) 0.3623(2) 0.82153(18) 0.0303(11) Uani 1 1 d . . . . .
O209 O 0.1370(3) 0.2150(2) 0.68446(17) 0.0263(10) Uani 1 1 d . . . . .
O210 O 0.2984(3) 0.2600(2) 0.74151(17) 0.0247(10) Uani 1 1 d . . . . .
O211 O 0.1651(3) 0.2191(2) 0.77243(18) 0.0304(11) Uani 1 1 d . . . . .
O212 O 0.2452(3) 0.1513(2) 0.70627(17) 0.0267(10) Uani 1 1 d . . . . .
O213 O 0.0374(3) 0.1712(2) 0.59478(17) 0.0318(11) Uani 1 1 d . . . . .
O214 O 0.2667(3) 0.2760(2) 0.65070(17) 0.0258(10) Uani 1 1 d . . . . .
O215 O 0.4781(3) 0.2894(2) 0.74710(17) 0.0270(10) Uani 1 1 d . . . . .
O216 O 0.3502(3) 0.2662(2) 0.84019(18) 0.0349(12) Uani 1 1 d . . . . .
O217 O 0.1194(4) 0.1710(3) 0.8325(2) 0.0439(14) Uani 1 1 d . . . . .
O218 O -0.0212(3) 0.1626(2) 0.70994(18) 0.0320(11) Uani 1 1 d . . . . .
O219 O 0.0573(4) 0.0911(2) 0.63856(18) 0.0337(11) Uani 1 1 d . . . . .
O220 O 0.2266(3) 0.1580(2) 0.60328(18) 0.0313(11) Uani 1 1 d . . . . .
O221 O 0.3862(3) 0.2015(2) 0.66016(18) 0.0308(11) Uani 1 1 d . . . . .
O222 O 0.4370(3) 0.1955(2) 0.77131(19) 0.0341(12) Uani 1 1 d . . . . .
O223 O 0.2990(4) 0.1507(2) 0.80380(19) 0.0361(12) Uani 1 1 d . . . . .
O224 O 0.0902(4) 0.0932(2) 0.7303(2) 0.0386(12) Uani 1 1 d . . . . .
O225 O 0.2242(4) 0.0572(2) 0.6233(2) 0.0372(12) Uani 1 1 d . . . . .
O226 O 0.3983(4) 0.1047(2) 0.6847(2) 0.0362(12) Uani 1 1 d . . . . .
O227 O 0.2628(4) 0.0514(2) 0.7142(2) 0.0397(13) Uani 1 1 d . . . . .
O228 O -0.1230(3) 0.1152(2) 0.61227(19) 0.0371(12) Uani 1 1 d . . . . .
O229 O 0.1579(4) 0.2246(2) 0.55261(18) 0.0334(11) Uani 1 1 d . . . . .
O230 O 0.4636(3) 0.3062(2) 0.65789(18) 0.0325(11) Uani 1 1 d . . . . .
O231 O 0.5438(4) 0.2958(2) 0.8431(2) 0.0358(12) Uani 1 1 d . . . . .
O232 O 0.2825(4) 0.2182(3) 0.9056(2) 0.0469(14) Uani 1 1 d . . . . .
O233 O -0.0659(4) 0.1203(3) 0.7836(2) 0.0502(15) Uani 1 1 d . . . . .
O234 O 0.0909(4) -0.0125(2) 0.6537(2) 0.0455(14) Uani 1 1 d . . . . .
O235 O 0.3765(4) 0.0866(2) 0.5855(2) 0.0441(14) Uani 1 1 d . . . . .
O236 O 0.4410(4) 0.0843(2) 0.7765(2) 0.0471(14) Uani 1 1 d . . . . .
N7 N 0.2887(9) -0.0527(6) 0.7955(4) 0.114(3) Uani 1 1 d D U . . .
N11 N 0.1378(4) 0.5187(2) 0.7534(2) 0.0257(12) Uani 1 1 d . U . . .
N12 N 0.1695(4) 0.3614(2) 0.7411(2) 0.0262(12) Uani 1 1 d . U . . .
C1 C 0.1125(5) 0.5150(3) 0.7008(2) 0.0253(14) Uani 1 1 d . U . . .
H1A H 0.151153 0.488292 0.679623 0.030 Uiso 1 1 calc R U . . .
H1B H 0.128511 0.554817 0.700296 0.030 Uiso 1 1 calc R U . . .
C2 C 0.2361(5) 0.5517(3) 0.7798(2) 0.0261(14) Uani 1 1 d . U . . .
H2A H 0.248171 0.586755 0.771155 0.031 Uiso 1 1 calc R U . . .
H2B H 0.284001 0.525805 0.768018 0.031 Uiso 1 1 calc R U . . .
C3 C 0.0703(5) 0.3297(3) 0.7354(3) 0.0331(16) Uani 1 1 d . U . . .
H3A H 0.032635 0.358536 0.755146 0.040 Uiso 1 1 calc R U . . .
H3B H 0.075377 0.298936 0.749558 0.040 Uiso 1 1 calc R U . . .
C4 C 0.2303(5) 0.3752(3) 0.7907(2) 0.0268(14) Uani 1 1 d . U . . .
H4A H 0.219323 0.341214 0.800839 0.032 Uiso 1 1 calc R U . . .
H4B H 0.212106 0.410149 0.816061 0.032 Uiso 1 1 calc R U . . .
C5 C 0.1194(5) 0.4605(3) 0.7585(3) 0.0278(14) Uani 1 1 d . U . . .
H5A H 0.049579 0.446306 0.749473 0.033 Uiso 1 1 calc R U . . .
H5B H 0.140958 0.466535 0.794149 0.033 Uiso 1 1 calc R U . . .
C6 C 0.1694(5) 0.4128(3) 0.7257(3) 0.0280(15) Uani 1 1 d . U . . .
H6A H 0.136539 0.399027 0.690113 0.034 Uiso 1 1 calc R U . . .
H6B H 0.236270 0.430010 0.728276 0.034 Uiso 1 1 calc R U . . .
C711 C 0.3151(10) -0.0715(6) 0.8399(5) 0.097(4) Uani 1 1 d . U . . .
H71A H 0.255334 -0.084914 0.848700 0.117 Uiso 1 1 calc R U . . .
H71B H 0.349913 -0.105683 0.828986 0.117 Uiso 1 1 calc R U . . .
C712 C 0.3742(10) -0.0247(6) 0.8852(5) 0.094(4) Uani 1 1 d . U . . .
H71C H 0.344998 0.011970 0.893507 0.113 Uiso 1 1 calc R U . . .
H71D H 0.438729 -0.015889 0.878622 0.113 Uiso 1 1 calc R U . . .
C713 C 0.3833(10) -0.0440(6) 0.9307(5) 0.097(4) Uani 1 1 d . U . . .
H71E H 0.420389 -0.010541 0.960807 0.116 Uiso 1 1 calc R U . . .
H71F H 0.318429 -0.051722 0.937244 0.116 Uiso 1 1 calc R U . . .
C714 C 0.4305(12) -0.0982(7) 0.9244(6) 0.120(5) Uani 1 1 d . U . . .
H71G H 0.432863 -0.106832 0.954787 0.180 Uiso 1 1 calc R U . . .
H71H H 0.393461 -0.132195 0.895299 0.180 Uiso 1 1 calc R U . . .
H71I H 0.495685 -0.090907 0.918923 0.180 Uiso 1 1 calc R U . . .
C721 C 0.2275(9) -0.0041(7) 0.8070(6) 0.101(4) Uani 1 1 d D U . . .
H72A H 0.266874 0.032227 0.833345 0.121 Uiso 1 1 calc R U . . .
H72B H 0.210810 0.004300 0.776324 0.121 Uiso 1 1 calc R U . . .
C722 C 0.1360(10) -0.0155(7) 0.8243(6) 0.114(5) Uani 1 1 d D U . . .
H72C H 0.151889 -0.014210 0.858991 0.137 Uiso 1 1 calc R U . . .
H72D H 0.102146 -0.055772 0.802243 0.137 Uiso 1 1 calc R U . . .
C723 C 0.0698(11) 0.0291(7) 0.8237(6) 0.108(5) Uani 1 1 d . U . . .
H72E H 0.103644 0.069217 0.846327 0.130 Uiso 1 1 calc R U . . .
H72F H 0.056005 0.028611 0.789164 0.130 Uiso 1 1 calc R U . . .
C724 C -0.0205(15) 0.0192(9) 0.8388(8) 0.163(8) Uani 1 1 d . U . . .
H72G H -0.058572 0.049972 0.837270 0.244 Uiso 1 1 calc R U . . .
H72H H -0.055822 -0.019839 0.816041 0.244 Uiso 1 1 calc R U . . .
H72I H -0.008083 0.020852 0.873326 0.244 Uiso 1 1 calc R U . . .
C731 C 0.3779(11) -0.0332(8) 0.7816(7) 0.135(4) Uani 1 1 d D U . . .
H73A H 0.413872 0.000828 0.811652 0.162 Uiso 1 1 calc R U . . .
H73B H 0.358373 -0.017312 0.755531 0.162 Uiso 1 1 calc R U . . .
C732 C 0.4480(11) -0.0736(9) 0.7627(8) 0.161(5) Uani 1 1 d D U . . .
H73C H 0.455884 -0.096734 0.784232 0.193 Uiso 1 1 calc R U . . .
H73D H 0.416982 -0.102227 0.728504 0.193 Uiso 1 1 calc R U . . .
C733 C 0.5458(15) -0.0511(9) 0.7594(7) 0.178(5) Uani 1 1 d D U . . .
H73E H 0.539026 -0.034589 0.732957 0.213 Uiso 1 1 calc R U . . .
H73F H 0.579828 -0.085513 0.747499 0.213 Uiso 1 1 calc R U . . .
C734 C 0.6121(13) -0.0028(9) 0.8079(8) 0.190(6) Uani 1 1 d D U . . .
H73G H 0.673748 0.007610 0.799868 0.286 Uiso 1 1 calc R U . . .
H73H H 0.581369 0.032630 0.819671 0.286 Uiso 1 1 calc R U . . .
H73I H 0.622384 -0.018558 0.834288 0.286 Uiso 1 1 calc R U . . .
C741 C 0.2287(14) -0.1078(8) 0.7515(6) 0.148(5) Uani 1 1 d D U . . .
H74A H 0.161660 -0.112446 0.756177 0.178 Uiso 1 1 calc R U . . .
H74B H 0.255397 -0.143956 0.750278 0.178 Uiso 1 1 calc R U . . .
C742 C 0.2322(13) -0.0984(8) 0.7012(6) 0.183(5) Uani 1 1 d D U . . .
H74C H 0.206959 -0.061570 0.702955 0.219 Uiso 1 1 calc R U . . .
H74D H 0.299328 -0.094172 0.696498 0.219 Uiso 1 1 calc R U . . .
C743 C 0.1714(12) -0.1521(8) 0.6560(6) 0.183(6) Uani 1 1 d D U . . .
H74E H 0.184842 -0.150944 0.623980 0.220 Uiso 1 1 calc R U . . .
H74F H 0.187663 -0.189589 0.658067 0.220 Uiso 1 1 calc R U . . .
C744 C 0.0654(12) -0.1490(9) 0.6579(8) 0.180(6) Uani 1 1 d D U . . .
H74G H 0.025875 -0.182695 0.629586 0.271 Uiso 1 1 calc R U . . .
H74H H 0.052643 -0.150400 0.689660 0.271 Uiso 1 1 calc R U . . .
H74I H 0.049831 -0.111882 0.655686 0.271 Uiso 1 1 calc R U . . .
N1 N 0.4700(6) 0.6680(4) 1.0089(3) 0.0532(16) Uani 1 1 d . U . . .
C111 C 0.3665(7) 0.6419(4) 0.9887(3) 0.051(2) Uani 1 1 d . . . . .
H11A H 0.362029 0.607507 0.956578 0.061 Uiso 1 1 calc R U . . .
H11B H 0.333060 0.671785 0.980627 0.061 Uiso 1 1 calc R U . . .
C112 C 0.3130(6) 0.6216(5) 1.0219(4) 0.060(3) Uani 1 1 d . . . . .
H11C H 0.319059 0.654786 1.054927 0.072 Uiso 1 1 calc R U . . .
H11D H 0.341364 0.588876 1.027793 0.072 Uiso 1 1 calc R U . . .
C113 C 0.2075(8) 0.6005(6) 0.9973(5) 0.085(4) Uani 1 1 d . . . . .
H11E H 0.179424 0.634071 0.992990 0.103 Uiso 1 1 calc R U . . .
H11F H 0.202682 0.569270 0.963400 0.103 Uiso 1 1 calc R U . . .
C114 C 0.1502(9) 0.5766(7) 1.0261(5) 0.104(5) Uani 1 1 d . . . . .
H11G H 0.083521 0.564036 1.008009 0.156 Uiso 1 1 calc R U . . .
H11H H 0.176148 0.542600 1.029815 0.156 Uiso 1 1 calc R U . . .
H11I H 0.152856 0.607499 1.059448 0.156 Uiso 1 1 calc R U . . .
C121 C 0.4844(8) 0.7201(4) 1.0558(4) 0.068(2) Uani 1 1 d D U . . .
H12A H 0.553492 0.736568 1.066221 0.081 Uiso 1 1 calc R U . . .
H12B H 0.465652 0.707652 1.082243 0.081 Uiso 1 1 calc R U . . .
C122 C 0.4293(9) 0.7683(4) 1.0526(4) 0.085(3) Uani 1 1 d D U . . .
H12C H 0.360177 0.756099 1.050142 0.102 Uiso 1 1 calc R U . . .
H12D H 0.437714 0.776508 1.022529 0.102 Uiso 1 1 calc R U . . .
C123 C 0.4696(13) 0.8256(5) 1.1023(6) 0.131(5) Uani 1 1 d D U . . .
H12E H 0.437803 0.823822 1.129800 0.157 Uiso 1 1 calc R U . . .
H12F H 0.539215 0.827368 1.112771 0.157 Uiso 1 1 calc R U . . .
C124 C 0.4511(16) 0.8803(6) 1.0924(7) 0.176(6) Uani 1 1 d D U . . .
H12G H 0.476074 0.915688 1.123076 0.263 Uiso 1 1 calc R U . . .
H12H H 0.483253 0.882046 1.065323 0.263 Uiso 1 1 calc R U . . .
H12I H 0.382086 0.878508 1.082312 0.263 Uiso 1 1 calc R U . . .
C131 C 0.5157(9) 0.6205(6) 1.0205(5) 0.091(3) Uani 1 1 d D U . . .
H13A H 0.486478 0.616673 1.048166 0.109 Uiso 1 1 calc R U . . .
H13B H 0.489520 0.583616 0.990649 0.109 Uiso 1 1 calc R U . . .
C132 C 0.6184(9) 0.6158(7) 1.0342(7) 0.134(4) Uani 1 1 d D U . . .
H13C H 0.651395 0.652640 1.062600 0.161 Uiso 1 1 calc R U . . .
H13D H 0.650100 0.610597 1.005179 0.161 Uiso 1 1 calc R U . . .
C133 C 0.6248(11) 0.5618(8) 1.0497(8) 0.154(5) Uani 1 1 d D U . . .
H13E H 0.595560 0.568563 1.079734 0.184 Uiso 1 1 calc R U . . .
H13F H 0.587185 0.525884 1.021992 0.184 Uiso 1 1 calc R U . . .
C134 C 0.7250(12) 0.5510(9) 1.0611(8) 0.189(7) Uani 1 1 d D U . . .
H13G H 0.724425 0.516597 1.070563 0.284 Uiso 1 1 calc R U . . .
H13H H 0.753962 0.543306 1.031282 0.284 Uiso 1 1 calc R U . . .
H13I H 0.762343 0.586013 1.089062 0.284 Uiso 1 1 calc R U . . .
C141 C 0.5027(8) 0.6770(5) 0.9656(4) 0.073(2) Uani 1 1 d D U . . .
H14A H 0.452602 0.693800 0.950188 0.087 Uiso 1 1 calc R U . . .
H14B H 0.505884 0.637489 0.940158 0.087 Uiso 1 1 calc R U . . .
C142 C 0.5964(8) 0.7156(7) 0.9751(5) 0.103(3) Uani 1 1 d D U . . .
H14C H 0.649082 0.701957 0.991937 0.124 Uiso 1 1 calc R U . . .
H14D H 0.593810 0.757502 0.995817 0.124 Uiso 1 1 calc R U . . .
C143 C 0.6090(10) 0.7071(8) 0.9176(5) 0.107(3) Uani 1 1 d . U . . .
H14E H 0.674717 0.725780 0.919791 0.129 Uiso 1 1 calc R U . . .
H14F H 0.604517 0.664069 0.897799 0.129 Uiso 1 1 calc R U . . .
C144 C 0.5421(11) 0.7306(7) 0.8889(6) 0.121(4) Uani 1 1 d . U . . .
H14G H 0.558120 0.722307 0.855604 0.181 Uiso 1 1 calc R U . . .
H14H H 0.476489 0.711470 0.884892 0.181 Uiso 1 1 calc R U . . .
H14I H 0.547035 0.773485 0.906993 0.181 Uiso 1 1 calc R U . . .
N2 N 0.7454(4) 0.3633(3) 0.7612(2) 0.0373(15) Uani 1 1 d . . . . .
C211 C 0.7663(6) 0.3007(4) 0.7363(3) 0.049(2) Uani 1 1 d . . . . .
H21A H 0.806173 0.300140 0.711076 0.058 Uiso 1 1 calc R U . . .
H21B H 0.804510 0.290274 0.762193 0.058 Uiso 1 1 calc R U . . .
C212 C 0.6794(7) 0.2537(4) 0.7106(4) 0.067(3) Uani 1 1 d . . . . .
H21C H 0.643448 0.261145 0.682316 0.081 Uiso 1 1 calc R U . . .
H21D H 0.636709 0.254963 0.734752 0.081 Uiso 1 1 calc R U . . .
C213 C 0.7117(8) 0.1916(5) 0.6905(5) 0.085(4) Uani 1 1 d . . . . .
H21E H 0.741620 0.187107 0.660915 0.102 Uiso 1 1 calc R U . . .
H21F H 0.759856 0.188018 0.716889 0.102 Uiso 1 1 calc R U . . .
C214 C 0.6278(9) 0.1445(6) 0.6759(5) 0.098(4) Uani 1 1 d . U . . .
H21G H 0.648425 0.105535 0.663239 0.147 Uiso 1 1 calc R U . . .
H21H H 0.598859 0.148838 0.705302 0.147 Uiso 1 1 calc R U . . .
H21I H 0.580662 0.147928 0.649453 0.147 Uiso 1 1 calc R U . . .
C221 C 0.6877(7) 0.3645(4) 0.8003(4) 0.057(2) Uani 1 1 d . U . . .
H22A H 0.722577 0.349889 0.824246 0.069 Uiso 1 1 calc R U . . .
H22B H 0.626121 0.337500 0.783854 0.069 Uiso 1 1 calc R U . . .
C222 C 0.6668(9) 0.4302(6) 0.8306(4) 0.085(3) Uani 1 1 d D U . . .
H22C H 0.726705 0.458622 0.839735 0.103 Uiso 1 1 calc R U . . .
H22D H 0.619372 0.440809 0.808265 0.103 Uiso 1 1 calc R U . . .
C223 C 0.6301(10) 0.4361(6) 0.8772(5) 0.109(4) Uani 1 1 d D U . . .
H22E H 0.680612 0.432869 0.902786 0.131 Uiso 1 1 calc R U . . .
H22F H 0.574611 0.404911 0.869757 0.131 Uiso 1 1 calc R U . . .
C224 C 0.5997(9) 0.4989(6) 0.8962(6) 0.110(5) Uani 1 1 d . U . . .
H22G H 0.574573 0.505732 0.927117 0.165 Uiso 1 1 calc R U . . .
H22H H 0.655384 0.529074 0.903142 0.165 Uiso 1 1 calc R U . . .
H22I H 0.550018 0.501282 0.870310 0.165 Uiso 1 1 calc R U . . .
C231 C 0.8408(6) 0.4047(4) 0.7842(3) 0.044(2) Uani 1 1 d . . . . .
H23A H 0.878816 0.399461 0.757491 0.053 Uiso 1 1 calc R U . . .
H23B H 0.828139 0.446146 0.796351 0.053 Uiso 1 1 calc R U . . .
C232 C 0.9003(7) 0.3953(5) 0.8276(4) 0.062(3) Uani 1 1 d . . . . .
H23C H 0.859037 0.392532 0.851436 0.075 Uiso 1 1 calc R U . . .
H23D H 0.925289 0.357350 0.814417 0.075 Uiso 1 1 calc R U . . .
C233 C 0.9830(7) 0.4451(5) 0.8553(3) 0.061(3) Uani 1 1 d . . . . .
H23E H 1.019971 0.450614 0.830677 0.073 Uiso 1 1 calc R U . . .
H23F H 0.957498 0.482276 0.871326 0.073 Uiso 1 1 calc R U . . .
C234 C 1.0493(9) 0.4343(7) 0.8951(5) 0.104(5) Uani 1 1 d . . . . .
H23G H 1.101326 0.467975 0.911623 0.156 Uiso 1 1 calc R U . . .
H23H H 1.013643 0.429727 0.920059 0.156 Uiso 1 1 calc R U . . .
H23I H 1.076160 0.398043 0.879381 0.156 Uiso 1 1 calc R U . . .
C241 C 0.6876(6) 0.3829(4) 0.7228(3) 0.045(2) Uani 1 1 d . . . . .
H24A H 0.622987 0.358807 0.711396 0.055 Uiso 1 1 calc R U . . .
H24B H 0.679499 0.424675 0.740558 0.055 Uiso 1 1 calc R U . . .
C242 C 0.7277(6) 0.3786(5) 0.6772(3) 0.053(2) Uani 1 1 d . . . . .
H24C H 0.727731 0.336409 0.656238 0.063 Uiso 1 1 calc R U . . .
H24D H 0.794793 0.399132 0.687688 0.063 Uiso 1 1 calc R U . . .
C243 C 0.6697(7) 0.4061(5) 0.6465(4) 0.070(3) Uani 1 1 d . . . . .
H24E H 0.671694 0.448596 0.667378 0.084 Uiso 1 1 calc R U . . .
H24F H 0.602145 0.386672 0.637549 0.084 Uiso 1 1 calc R U . . .
C244 C 0.7051(9) 0.4010(7) 0.5977(5) 0.104(5) Uani 1 1 d . . . . .
H24G H 0.664539 0.419681 0.579655 0.156 Uiso 1 1 calc R U . . .
H24H H 0.771437 0.421077 0.606230 0.156 Uiso 1 1 calc R U . . .
H24I H 0.701821 0.359094 0.576373 0.156 Uiso 1 1 calc R U . . .
N3 N 0.2202(5) 0.0608(3) 0.4399(3) 0.0480(19) Uani 1 1 d . . . . .
C311 C 0.2809(8) 0.0109(5) 0.4291(4) 0.069(3) Uani 1 1 d . . . . .
H31A H 0.241098 -0.024795 0.402151 0.083 Uiso 1 1 calc R U . . .
H31B H 0.334846 0.022365 0.415037 0.083 Uiso 1 1 calc R U . . .
C312 C 0.3208(7) -0.0065(4) 0.4694(4) 0.063(3) Uani 1 1 d . . . . .
H31C H 0.269307 -0.012450 0.487191 0.076 Uiso 1 1 calc R U . . .
H31D H 0.369809 0.026510 0.493852 0.076 Uiso 1 1 calc R U . . .
C313 C 0.3650(9) -0.0609(6) 0.4531(6) 0.100(5) Uani 1 1 d . . . . .
H31E H 0.314931 -0.094226 0.430141 0.121 Uiso 1 1 calc R U . . .
H31F H 0.413622 -0.055735 0.433431 0.121 Uiso 1 1 calc R U . . .
C314 C 0.4104(9) -0.0775(6) 0.4929(6) 0.107(5) Uani 1 1 d . . . . .
H31G H 0.437236 -0.113933 0.478124 0.161 Uiso 1 1 calc R U . . .
H31H H 0.461785 -0.045533 0.515427 0.161 Uiso 1 1 calc R U . . .
H31I H 0.362800 -0.084139 0.512127 0.161 Uiso 1 1 calc R U . . .
C321 C 0.1257(8) 0.0387(5) 0.4521(4) 0.073(3) Uani 1 1 d . . . . .
H32A H 0.098417 -0.000412 0.425015 0.088 Uiso 1 1 calc R U . . .
H32B H 0.142144 0.032018 0.483652 0.088 Uiso 1 1 calc R U . . .
C322 C 0.0511(6) 0.0752(4) 0.4580(4) 0.053(2) Uani 1 1 d . . . . .
H32C H 0.027937 0.078052 0.425303 0.063 Uiso 1 1 calc R U . . .
H32D H 0.078843 0.115729 0.482593 0.063 Uiso 1 1 calc R U . . .
C323 C -0.0315(8) 0.0532(5) 0.4750(5) 0.079(4) Uani 1 1 d . . . . .
H32E H -0.009218 0.055488 0.509597 0.094 Uiso 1 1 calc R U . . .
H32F H -0.052789 0.010798 0.453091 0.094 Uiso 1 1 calc R U . . .
C324 C -0.1175(7) 0.0852(6) 0.4752(5) 0.079(4) Uani 1 1 d . . . . .
H32G H -0.167612 0.067063 0.487089 0.118 Uiso 1 1 calc R U . . .
H32H H -0.098352 0.127099 0.497694 0.118 Uiso 1 1 calc R U . . .
H32I H -0.142065 0.082263 0.441004 0.118 Uiso 1 1 calc R U . . .
C331 C 0.2692(7) 0.1158(4) 0.4850(4) 0.057(3) Uani 1 1 d . . . . .
H33A H 0.224412 0.145024 0.491450 0.068 Uiso 1 1 calc R U . . .
H33B H 0.280121 0.104871 0.514661 0.068 Uiso 1 1 calc R U . . .
C332 C 0.3619(6) 0.1456(4) 0.4819(4) 0.057(2) Uani 1 1 d . . . . .
H33C H 0.352113 0.158104 0.453089 0.069 Uiso 1 1 calc R U . . .
H33D H 0.407990 0.117169 0.475720 0.069 Uiso 1 1 calc R U . . .
C333 C 0.4029(8) 0.1988(5) 0.5292(4) 0.072(3) Uani 1 1 d . . . . .
H33E H 0.417500 0.184860 0.556957 0.086 Uiso 1 1 calc R U . . .
H33F H 0.352663 0.224114 0.537080 0.086 Uiso 1 1 calc R U . . .
C334 C 0.4914(8) 0.2368(6) 0.5293(5) 0.091(4) Uani 1 1 d . . . . .
H33G H 0.510933 0.269839 0.562171 0.136 Uiso 1 1 calc R U . . .
H33H H 0.543076 0.212959 0.522892 0.136 Uiso 1 1 calc R U . . .
H33I H 0.477977 0.252372 0.502934 0.136 Uiso 1 1 calc R U . . .
C341 C 0.2006(8) 0.0721(6) 0.3927(4) 0.073(3) Uani 1 1 d . . . . .
H34A H 0.162717 0.105064 0.398903 0.088 Uiso 1 1 calc R U . . .
H34B H 0.262666 0.086143 0.386313 0.088 Uiso 1 1 calc R U . . .
C342 C 0.1495(9) 0.0221(6) 0.3459(4) 0.094(4) Uani 1 1 d . . . . .
H34C H 0.092098 0.003600 0.353196 0.113 Uiso 1 1 calc R U . . .
H34D H 0.191880 -0.008209 0.335718 0.113 Uiso 1 1 calc R U . . .
C343 C 0.1177(13) 0.0408(8) 0.3008(7) 0.131(6) Uani 1 1 d . U . . .
H34E H 0.077797 0.006601 0.272364 0.157 Uiso 1 1 calc R U . . .
H34F H 0.078779 0.073018 0.311235 0.157 Uiso 1 1 calc R U . . .
C344 C 0.2040(14) 0.0616(9) 0.2844(8) 0.162(8) Uani 1 1 d . U . . .
H34G H 0.183369 0.073220 0.256214 0.244 Uiso 1 1 calc R U . . .
H34H H 0.242940 0.095755 0.312571 0.244 Uiso 1 1 calc R U . . .
H34I H 0.241959 0.029469 0.273776 0.244 Uiso 1 1 calc R U . . .
N4 N 0.0436(5) 0.3500(3) 0.5092(2) 0.0432(16) Uani 1 1 d . . . . .
N6 N 0.5668(7) 0.6668(5) 0.6902(4) 0.087(3) Uani 1 1 d . U . . .
C411 C -0.0018(6) 0.4053(4) 0.5233(3) 0.046(2) Uani 1 1 d . U . . .
H41A H -0.023828 0.411621 0.555338 0.055 Uiso 1 1 calc R U . . .
H41B H 0.048171 0.439282 0.529776 0.055 Uiso 1 1 calc R U . . .
C412 C -0.0844(8) 0.4060(5) 0.4856(4) 0.068(3) Uani 1 1 d . U . . .
H41C H -0.131975 0.369789 0.475706 0.082 Uiso 1 1 calc R U . . .
H41D H -0.061618 0.405939 0.455102 0.082 Uiso 1 1 calc R U . . .
C413 C -0.1321(7) 0.4609(4) 0.5075(4) 0.057(2) Uani 1 1 d . U . . .
H41E H -0.150009 0.461938 0.539345 0.068 Uiso 1 1 calc R U . . .
H41F H -0.084471 0.496652 0.515808 0.068 Uiso 1 1 calc R U . . .
C414 C -0.2174(9) 0.4644(6) 0.4747(5) 0.084(4) Uani 1 1 d . U . . .
H41G H -0.242586 0.500768 0.491883 0.125 Uiso 1 1 calc R U . . .
H41H H -0.200466 0.464695 0.443405 0.125 Uiso 1 1 calc R U . . .
H41I H -0.266169 0.429894 0.467000 0.125 Uiso 1 1 calc R U . . .
C421 C 0.0917(7) 0.3423(4) 0.4639(3) 0.049(2) Uani 1 1 d . U . . .
H42A H 0.041010 0.331806 0.433684 0.059 Uiso 1 1 calc R U . . .
H42B H 0.128916 0.381055 0.469677 0.059 Uiso 1 1 calc R U . . .
C422 C 0.1572(7) 0.2966(4) 0.4529(3) 0.053(2) Uani 1 1 d . U . . .
H42C H 0.214750 0.310737 0.480121 0.064 Uiso 1 1 calc R U . . .
H42D H 0.124150 0.259513 0.453074 0.064 Uiso 1 1 calc R U . . .
C423 C 0.1872(9) 0.2838(5) 0.4045(4) 0.077(3) Uani 1 1 d . U . . .
H42E H 0.216487 0.321271 0.403402 0.092 Uiso 1 1 calc R U . . .
H42F H 0.130154 0.266999 0.377066 0.092 Uiso 1 1 calc R U . . .
C424 C 0.2599(8) 0.2398(5) 0.3954(4) 0.066(3) Uani 1 1 d . U . . .
H42G H 0.277668 0.232626 0.362648 0.099 Uiso 1 1 calc R U . . .
H42H H 0.317140 0.256518 0.422056 0.099 Uiso 1 1 calc R U . . .
H42I H 0.230794 0.202238 0.395717 0.099 Uiso 1 1 calc R U . . .
C431 C -0.0295(7) 0.2945(4) 0.4956(3) 0.052(2) Uani 1 1 d . U . . .
H43A H -0.071667 0.287547 0.463161 0.062 Uiso 1 1 calc R U . . .
H43B H 0.005496 0.260363 0.490036 0.062 Uiso 1 1 calc R U . . .
C432 C -0.0918(7) 0.2948(5) 0.5329(4) 0.059(2) Uani 1 1 d . U . . .
H43C H -0.049985 0.303562 0.565794 0.070 Uiso 1 1 calc R U . . .
H43D H -0.129677 0.327581 0.537157 0.070 Uiso 1 1 calc R U . . .
C433 C -0.1554(10) 0.2418(6) 0.5201(6) 0.100(4) Uani 1 1 d . U . . .
H43E H -0.115227 0.210014 0.514457 0.120 Uiso 1 1 calc R U . . .
H43F H -0.194888 0.234285 0.486823 0.120 Uiso 1 1 calc R U . . .
C434 C -0.2221(8) 0.2312(5) 0.5507(5) 0.081(3) Uani 1 1 d . U . . .
H43G H -0.258111 0.190943 0.533470 0.122 Uiso 1 1 calc R U . . .
H43H H -0.186145 0.235483 0.583509 0.122 Uiso 1 1 calc R U . . .
H43I H -0.266628 0.260004 0.555590 0.122 Uiso 1 1 calc R U . . .
C441 C 0.1194(7) 0.3555(4) 0.5546(3) 0.053(2) Uani 1 1 d . U . . .
H44A H 0.086327 0.359566 0.583029 0.064 Uiso 1 1 calc R U . . .
H44B H 0.145303 0.317731 0.545936 0.064 Uiso 1 1 calc R U . . .
C442 C 0.2019(8) 0.4046(5) 0.5730(4) 0.070(3) Uani 1 1 d . U . . .
H44C H 0.227423 0.406524 0.543708 0.084 Uiso 1 1 calc R U . . .
H44D H 0.178976 0.442528 0.589594 0.084 Uiso 1 1 calc R U . . .
C443 C 0.2806(8) 0.3981(6) 0.6088(4) 0.077(3) Uani 1 1 d D U . . .
H44E H 0.253163 0.379430 0.629788 0.093 Uiso 1 1 calc R U . . .
H44F H 0.315507 0.437916 0.631518 0.093 Uiso 1 1 calc R U . . .
C444 C 0.3488(13) 0.3616(9) 0.5827(8) 0.172(7) Uani 1 1 d D U . . .
H44G H 0.399545 0.358471 0.607698 0.259 Uiso 1 1 calc R U . . .
H44H H 0.314715 0.321924 0.560711 0.259 Uiso 1 1 calc R U . . .
H44I H 0.377041 0.380393 0.562440 0.259 Uiso 1 1 calc R U . . .
C611 C 0.5365(10) 0.6330(7) 0.7210(6) 0.109(4) Uani 1 1 d D U . . .
H61A H 0.487771 0.598514 0.698657 0.130 Uiso 1 1 calc R U . . .
H61B H 0.505284 0.658977 0.747171 0.130 Uiso 1 1 calc R U . . .
C612 C 0.6162(10) 0.6103(7) 0.7469(6) 0.114(4) Uani 1 1 d D U . . .
H61C H 0.633976 0.575490 0.721216 0.136 Uiso 1 1 calc R U . . .
H61D H 0.673213 0.641634 0.760908 0.136 Uiso 1 1 calc R U . . .
C613 C 0.5920(12) 0.5937(7) 0.7870(7) 0.131(4) Uani 1 1 d D U . . .
H61E H 0.557973 0.622788 0.809307 0.157 Uiso 1 1 calc R U . . .
H61F H 0.648653 0.587382 0.807272 0.157 Uiso 1 1 calc R U . . .
C614 C 0.5273(11) 0.5368(7) 0.7542(6) 0.126(5) Uani 1 1 d D U . . .
H61G H 0.502480 0.518009 0.775317 0.189 Uiso 1 1 calc R U . . .
H61H H 0.473721 0.545044 0.733885 0.189 Uiso 1 1 calc R U . . .
H61I H 0.563236 0.510094 0.731876 0.189 Uiso 1 1 calc R U . . .
C621 C 0.6389(10) 0.7201(7) 0.7220(5) 0.102(4) Uani 1 1 d . U . . .
H62A H 0.651835 0.743011 0.701211 0.122 Uiso 1 1 calc R U . . .
H62B H 0.699252 0.706628 0.731367 0.122 Uiso 1 1 calc R U . . .
C622 C 0.6127(11) 0.7615(6) 0.7696(6) 0.114(5) Uani 1 1 d D U . . .
H62C H 0.621450 0.743933 0.795194 0.137 Uiso 1 1 calc R U . . .
H62D H 0.543969 0.764750 0.762421 0.137 Uiso 1 1 calc R U . . .
C623 C 0.6703(11) 0.8232(6) 0.7914(6) 0.115(5) Uani 1 1 d D U . . .
H62E H 0.738873 0.818931 0.793613 0.138 Uiso 1 1 calc R U . . .
H62F H 0.654995 0.841844 0.766860 0.138 Uiso 1 1 calc R U . . .
C624 C 0.6588(15) 0.8655(9) 0.8414(8) 0.166(8) Uani 1 1 d . U . . .
H62G H 0.700500 0.903256 0.850376 0.250 Uiso 1 1 calc R U . . .
H62H H 0.592018 0.872003 0.839900 0.250 Uiso 1 1 calc R U . . .
H62I H 0.676338 0.848969 0.866794 0.250 Uiso 1 1 calc R U . . .
C631 C 0.4756(10) 0.6852(7) 0.6702(6) 0.104(4) Uani 1 1 d . U . . .
H63A H 0.425667 0.649610 0.655396 0.125 Uiso 1 1 calc R U . . .
H63B H 0.454534 0.713721 0.699427 0.125 Uiso 1 1 calc R U . . .
C632 C 0.4770(11) 0.7120(7) 0.6325(6) 0.114(4) Uani 1 1 d . U . . .
H63C H 0.491752 0.682947 0.601414 0.137 Uiso 1 1 calc R U . . .
H63D H 0.528187 0.746943 0.645702 0.137 Uiso 1 1 calc R U . . .
C633 C 0.3826(12) 0.7308(8) 0.6202(6) 0.127(4) Uani 1 1 d D U . . .
H63E H 0.372046 0.762607 0.651000 0.152 Uiso 1 1 calc R U . . .
H63F H 0.331436 0.696680 0.611466 0.152 Uiso 1 1 calc R U . . .
C634 C 0.3711(14) 0.7531(9) 0.5777(7) 0.157(5) Uani 1 1 d D U . . .
H63G H 0.307200 0.764038 0.572978 0.236 Uiso 1 1 calc R U . . .
H63H H 0.419725 0.787856 0.586137 0.236 Uiso 1 1 calc R U . . .
H63I H 0.378978 0.721706 0.546470 0.236 Uiso 1 1 calc R U . . .
C641 C 0.6090(11) 0.6268(7) 0.6478(6) 0.109(4) Uani 1 1 d . U . . .
H64A H 0.669066 0.617515 0.662897 0.131 Uiso 1 1 calc R U . . .
H64B H 0.626451 0.649354 0.627526 0.131 Uiso 1 1 calc R U . . .
C642 C 0.5468(12) 0.5682(7) 0.6121(5) 0.126(4) Uani 1 1 d D U . . .
H64C H 0.482467 0.575697 0.600459 0.151 Uiso 1 1 calc R U . . .
H64D H 0.539219 0.541374 0.630112 0.151 Uiso 1 1 calc R U . . .
C643 C 0.5936(13) 0.5385(7) 0.5662(6) 0.142(4) Uani 1 1 d D U . . .
H64E H 0.558328 0.498065 0.545618 0.171 Uiso 1 1 calc R U . . .
H64F H 0.660716 0.535185 0.577730 0.171 Uiso 1 1 calc R U . . .
C644 C 0.5905(14) 0.5776(9) 0.5339(7) 0.162(5) Uani 1 1 d D U . . .
H64G H 0.619861 0.559324 0.504628 0.243 Uiso 1 1 calc R U . . .
H64H H 0.523794 0.580357 0.522482 0.243 Uiso 1 1 calc R U . . .
H64I H 0.625840 0.617354 0.554487 0.243 Uiso 1 1 calc R U . . .
N5 N 0.0123(9) 0.7930(6) 1.0374(4) 0.111(3) Uani 1 1 d . U . . .
C511 C -0.0607(11) 0.8314(8) 1.0520(5) 0.118(4) Uani 1 1 d . U . . .
H51A H -0.027685 0.871652 1.074863 0.142 Uiso 1 1 calc R U . . .
H51B H -0.099704 0.816056 1.071366 0.142 Uiso 1 1 calc R U . . .
C512 C -0.1290(12) 0.8368(8) 1.0081(6) 0.130(4) Uani 1 1 d . U . . .
H51C H -0.093410 0.856874 0.990520 0.156 Uiso 1 1 calc R U . . .
H51D H -0.160971 0.797163 0.983514 0.156 Uiso 1 1 calc R U . . .
C513 C -0.2032(13) 0.8741(8) 1.0327(7) 0.139(5) Uani 1 1 d . U . . .
H51E H -0.238571 0.853331 1.049848 0.167 Uiso 1 1 calc R U . . .
H51F H -0.169888 0.912918 1.058291 0.167 Uiso 1 1 calc R U . . .
C514 C -0.2702(14) 0.8834(9) 0.9946(8) 0.157(6) Uani 1 1 d . U . . .
H51G H -0.316923 0.907105 1.010533 0.235 Uiso 1 1 calc R U . . .
H51H H -0.235169 0.904484 0.977958 0.235 Uiso 1 1 calc R U . . .
H51I H -0.303722 0.845010 0.969530 0.235 Uiso 1 1 calc R U . . .
C521 C 0.0782(10) 0.8119(7) 1.0089(5) 0.099(4) Uani 1 1 d . U . . .
H52A H 0.040325 0.813815 0.978357 0.119 Uiso 1 1 calc R U . . .
H52B H 0.121392 0.782263 0.997999 0.119 Uiso 1 1 calc R U . . .
C522 C 0.1372(11) 0.8719(8) 1.0409(5) 0.119(6) Uani 1 1 d . . . . .
H52C H 0.172209 0.870933 1.072419 0.142 Uiso 1 1 calc R U . . .
H52D H 0.094586 0.902269 1.049824 0.142 Uiso 1 1 calc R U . . .
C523 C 0.2083(11) 0.8883(6) 1.0120(5) 0.099(5) Uani 1 1 d . . . . .
H52E H 0.172139 0.887101 0.979899 0.118 Uiso 1 1 calc R U . . .
H52F H 0.250373 0.857507 1.003585 0.118 Uiso 1 1 calc R U . . .
C524 C 0.2718(12) 0.9490(7) 1.0394(5) 0.117(5) Uani 1 1 d . . . . .
H52G H 0.314701 0.955207 1.017759 0.175 Uiso 1 1 calc R U . . .
H52H H 0.231423 0.980187 1.047014 0.175 Uiso 1 1 calc R U . . .
H52I H 0.309878 0.950509 1.070768 0.175 Uiso 1 1 calc R U . . .
C531 C -0.0342(11) 0.7290(8) 1.0018(5) 0.119(4) Uani 1 1 d . U . . .
H53A H 0.017644 0.704837 0.994388 0.143 Uiso 1 1 calc R U . . .
H53B H -0.065772 0.730138 0.969655 0.143 Uiso 1 1 calc R U . . .
C532 C -0.1107(12) 0.6955(8) 1.0210(6) 0.137(4) Uani 1 1 d . U . . .
H53C H -0.084332 0.700193 1.055825 0.164 Uiso 1 1 calc R U . . .
H53D H -0.169252 0.714242 1.021651 0.164 Uiso 1 1 calc R U . . .
C533 C -0.1371(13) 0.6304(9) 0.9882(7) 0.141(5) Uani 1 1 d . U . . .
H53E H -0.179482 0.610660 1.003401 0.170 Uiso 1 1 calc R U . . .
H53F H -0.078620 0.611557 0.985398 0.170 Uiso 1 1 calc R U . . .
C534 C -0.1899(13) 0.6234(9) 0.9345(8) 0.154(6) Uani 1 1 d . U . . .
H53G H -0.207482 0.581183 0.912869 0.231 Uiso 1 1 calc R U . . .
H53H H -0.247899 0.641892 0.937641 0.231 Uiso 1 1 calc R U . . .
H53I H -0.147349 0.642786 0.919694 0.231 Uiso 1 1 calc R U . . .
C541 C 0.0710(11) 0.7925(9) 1.0887(5) 0.133(4) Uani 1 1 d D U . . .
H54A H 0.100640 0.833591 1.111042 0.159 Uiso 1 1 calc R U . . .
H54B H 0.025527 0.778470 1.106083 0.159 Uiso 1 1 calc R U . . .
C542 C 0.1459(12) 0.7550(9) 1.0812(5) 0.148(5) Uani 1 1 d D U . . .
H54C H 0.196564 0.773611 1.069432 0.177 Uiso 1 1 calc R U . . .
H54D H 0.117953 0.716377 1.053677 0.177 Uiso 1 1 calc R U . . .
C543 C 0.1946(12) 0.7424(8) 1.1267(6) 0.171(5) Uani 1 1 d D U . . .
H54E H 0.145634 0.727170 1.141650 0.205 Uiso 1 1 calc R U . . .
H54F H 0.237304 0.712514 1.115844 0.205 Uiso 1 1 calc R U . . .
C544 C 0.2515(13) 0.8004(10) 1.1648(6) 0.183(6) Uani 1 1 d D U . . .
H54G H 0.283474 0.794245 1.194191 0.274 Uiso 1 1 calc R U . . .
H54H H 0.299671 0.815024 1.149530 0.274 Uiso 1 1 calc R U . . .
H54I H 0.208407 0.829616 1.175222 0.274 Uiso 1 1 calc R U . . .
N1A N 0.5372(12) -0.0804(9) 0.6278(8) 0.196(6) Uani 1 1 d D U . . .
C1A C 0.3708(12) -0.0406(7) 0.6212(6) 0.134(5) Uani 1 1 d D U . . .
H1AA H 0.368741 0.001011 0.641544 0.201 Uiso 1 1 calc R U . . .
H1AB H 0.334153 -0.066229 0.633533 0.201 Uiso 1 1 calc R U . . .
H1AC H 0.342941 -0.049623 0.585937 0.201 Uiso 1 1 calc R U . . .
C2A C 0.4767(12) -0.0517(9) 0.6255(8) 0.156(5) Uani 1 1 d 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
Mo11 O130 1.688(5) . ?
Mo11 O121 1.801(5) . ?
Mo11 O114 1.903(5) . ?
Mo11 O115 1.929(5) . ?
Mo11 O107 2.096(5) . ?
Mo11 O110 2.319(5) . ?
Mo12 O129 1.685(5) . ?
Mo12 O120 1.798(5) . ?
Mo12 O113 1.886(5) . ?
Mo12 O114 1.919(5) . ?
Mo12 O106 2.112(5) . ?
Mo12 O109 2.312(4) . ?
Mo13 O128 1.685(5) . ?
Mo13 O118 1.820(5) . ?
Mo13 O119 1.836(5) . ?
Mo13 O113 1.937(5) . ?
Mo13 O105 2.085(5) . ?
Mo13 O109 2.378(5) . ?
Mo14 O133 1.688(6) . ?
Mo14 O101 1.691(6) . ?
Mo14 O117 1.911(5) . ?
Mo14 O118 1.975(5) . ?
Mo14 O124 2.275(5) . ?
Mo14 O111 2.345(5) . ?
Mo15 O102 1.692(6) . ?
Mo15 O132 1.697(6) . ?
Mo15 O117 1.909(5) . ?
Mo15 O116 1.953(5) . ?
Mo15 O123 2.288(5) . ?
Mo15 O111 2.335(5) . ?
Mo16 O131 1.686(5) . ?
Mo16 O116 1.826(5) . ?
Mo16 O122 1.838(5) . ?
Mo16 O115 1.902(5) . ?
Mo16 O108 2.088(5) . ?
Mo16 O110 2.384(5) . ?
Mo17 O135 1.689(5) . ?
Mo17 O125 1.804(6) . ?
Mo17 O126 1.809(6) . ?
Mo17 O121 2.065(5) . ?
Mo17 O120 2.070(5) . ?
Mo17 O112 2.417(4) . ?
Mo18 O134 1.688(5) . ?
Mo18 O124 1.754(5) . ?
Mo18 O127 1.903(5) . ?
Mo18 O119 1.988(5) . ?
Mo18 O125 2.083(5) . ?
Mo18 O112 2.384(5) . ?
Mo19 O136 1.689(5) . ?
Mo19 O123 1.755(5) . ?
Mo19 O127 1.910(5) . ?
Mo19 O122 1.964(5) . ?
Mo19 O126 2.096(5) . ?
Mo19 O112 2.364(5) . ?
Mo21 O230 1.679(5) . ?
Mo21 O221 1.799(5) . ?
Mo21 O214 1.901(5) . ?
Mo21 O215 1.908(5) . ?
Mo21 O207 2.100(4) . ?
Mo21 O210 2.338(4) . ?
Mo22 O229 1.691(5) . ?
Mo22 O220 1.790(5) . ?
Mo22 O213 1.897(5) . ?
Mo22 O214 1.919(5) . ?
Mo22 O206 2.127(5) . ?
Mo22 O209 2.309(4) . ?
Mo23 O228 1.683(5) . ?
Mo23 O218 1.824(5) . ?
Mo23 O219 1.847(5) . ?
Mo23 O213 1.921(5) . ?
Mo23 O205 2.091(5) . ?
Mo23 O209 2.397(5) . ?
Mo24 O201 1.696(6) . ?
Mo24 O233 1.699(5) . ?
Mo24 O217 1.908(6) . ?
Mo24 O218 1.970(5) . ?
Mo24 O224 2.288(5) . ?
Mo24 O211 2.371(5) . ?
Mo25 O232 1.701(6) . ?
Mo25 O202 1.706(6) . ?
Mo25 O217 1.914(5) . ?
Mo25 O216 1.990(5) . ?
Mo25 O223 2.290(5) . ?
Mo25 O211 2.327(5) . ?
Mo26 O231 1.686(5) . ?
Mo26 O222 1.822(5) . ?
Mo26 O216 1.840(5) . ?
Mo26 O215 1.918(5) . ?
Mo26 O208 2.100(5) . ?
Mo26 O210 2.369(5) . ?
Mo27 O235 1.669(5) . ?
Mo27 O226 1.802(5) . ?
Mo27 O225 1.819(5) . ?
Mo27 O221 2.033(5) . ?
Mo27 O220 2.101(5) . ?
Mo27 O212 2.426(4) . ?
Mo28 O234 1.687(5) . ?
Mo28 O224 1.759(5) . ?
Mo28 O227 1.935(6) . ?
Mo28 O219 1.970(5) . ?
Mo28 O225 2.093(5) . ?
Mo28 O212 2.369(5) . ?
Mo29 O236 1.687(6) . ?
Mo29 O223 1.755(5) . ?
Mo29 O227 1.907(6) . ?
Mo29 O222 1.968(5) . ?
Mo29 O226 2.098(5) . ?
Mo29 O212 2.378(5) . ?
P1 O111 1.524(5) . ?
P1 O110 1.524(5) . ?
P1 O109 1.525(5) . ?
P1 O112 1.552(5) . ?
P2 O104 1.519(5) . ?
P2 O107 1.527(5) . ?
P2 O108 1.535(5) . ?
P2 C2 1.832(7) . ?
P3 O103 1.521(5) . ?
P3 O106 1.525(5) . ?
P3 O105 1.528(5) . ?
P3 C1 1.835(7) . ?
P4 O209 1.525(5) . ?
P4 O211 1.528(5) . ?
P4 O210 1.531(5) . ?
P4 O212 1.545(5) . ?
P5 O203 1.507(6) . ?
P5 O205 1.520(5) . ?
P5 O206 1.521(5) . ?
P5 C3 1.830(8) . ?
P6 O207 1.516(5) . ?
P6 O208 1.518(5) . ?
P6 O204 1.528(5) . ?
P6 C4 1.819(7) . ?
N7 C731 1.484(9) . ?
N7 C721 1.509(17) . ?
N7 C711 1.536(17) . ?
N7 C741 1.549(19) . ?
N11 C1 1.489(8) . ?
N11 C5 1.495(9) . ?
N11 C2 1.497(8) . ?
N12 C4 1.475(9) . ?
N12 C6 1.487(9) . ?
N12 C3 1.511(9) . ?
C5 C6 1.522(9) . ?
C711 C712 1.468(17) . ?
C712 C713 1.555(18) . ?
C713 C714 1.510(18) . ?
C721 C722 1.508(9) . ?
C722 C723 1.515(19) . ?
C723 C724 1.45(2) . ?
C731 C732 1.49(2) . ?
C732 C733 1.49(2) . ?
C733 C734 1.571(10) . ?
C741 C742 1.571(9) . ?
C742 C743 1.551(9) . ?
C743 C744 1.532(9) . ?
N1 C121 1.458(12) . ?
N1 C141 1.489(11) . ?
N1 C111 1.498(12) . ?
N1 C131 1.503(13) . ?
C111 C112 1.508(13) . ?
C112 C113 1.526(14) . ?
C113 C114 1.479(17) . ?
C121 C122 1.503(9) . ?
C122 C123 1.584(16) . ?
C123 C124 1.510(9) . ?
C131 C132 1.490(9) . ?
C132 C133 1.556(9) . ?
C133 C134 1.492(9) . ?
C141 C142 1.496(9) . ?
C142 C143 1.646(18) . ?
C143 C144 1.474(19) . ?
N2 C221 1.492(10) . ?
N2 C211 1.517(10) . ?
N2 C231 1.524(10) . ?
N2 C241 1.538(11) . ?
C211 C212 1.506(12) . ?
C212 C213 1.559(14) . ?
C213 C214 1.482(16) . ?
C221 C222 1.608(15) . ?
C222 C223 1.488(9) . ?
C223 C224 1.561(18) . ?
C231 C232 1.520(13) . ?
C232 C233 1.509(12) . ?
C233 C234 1.504(16) . ?
C241 C242 1.496(12) . ?
C242 C243 1.509(14) . ?
C243 C244 1.540(15) . ?
N3 C341 1.492(13) . ?
N3 C331 1.514(11) . ?
N3 C311 1.530(13) . ?
N3 C321 1.548(12) . ?
C311 C312 1.451(15) . ?
C312 C313 1.477(14) . ?
C313 C314 1.452(19) . ?
C321 C322 1.444(14) . ?
C322 C323 1.478(13) . ?
C323 C324 1.519(15) . ?
C331 C332 1.487(12) . ?
C332 C333 1.498(14) . ?
C333 C334 1.502(14) . ?
C341 C342 1.488(15) . ?
C342 C343 1.56(2) . ?
C343 C344 1.50(2) . ?
N4 C411 1.502(10) . ?
N4 C431 1.526(11) . ?
N4 C421 1.533(10) . ?
N4 C441 1.538(11) . ?
N6 C621 1.490(17) . ?
N6 C611 1.509(17) . ?
N6 C641 1.510(16) . ?
N6 C631 1.524(17) . ?
C411 C412 1.497(13) . ?
C412 C413 1.533(13) . ?
C413 C414 1.463(14) . ?
C421 C422 1.500(12) . ?
C422 C423 1.464(14) . ?
C423 C424 1.546(14) . ?
C431 C432 1.499(13) . ?
C432 C433 1.411(16) . ?
C433 C434 1.466(17) . ?
C441 C442 1.487(14) . ?
C442 C443 1.480(15) . ?
C443 C444 1.484(9) . ?
C611 C612 1.533(9) . ?
C612 C613 1.45(2) . ?
C613 C614 1.499(9) . ?
C621 C622 1.508(18) . ?
C622 C623 1.514(9) . ?
C623 C624 1.49(2) . ?
C631 C632 1.473(19) . ?
C632 C633 1.50(2) . ?
C633 C634 1.523(9) . ?
C641 C642 1.53(2) . ?
C642 C643 1.548(9) . ?
C643 C644 1.571(9) . ?
N5 C511 1.474(15) . ?
N5 C521 1.493(17) . ?
N5 C531 1.549(19) . ?
N5 C541 1.608(17) . ?
C511 C512 1.55(2) . ?
C512 C513 1.55(2) . ?
C513 C514 1.46(2) . ?
C521 C522 1.51(2) . ?
C522 C523 1.524(19) . ?
C523 C524 1.534(19) . ?
C531 C532 1.592(19) . ?
C532 C533 1.51(2) . ?
C533 C534 1.57(3) . ?
C541 C542 1.463(18) . ?
C542 C543 1.551(9) . ?
C543 C544 1.510(10) . ?
N1A C2A 1.174(9) . ?
C1A C2A 1.557(9) . ?

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
O130 Mo11 O121 103.8(2) . . ?
O130 Mo11 O114 102.1(2) . . ?
O121 Mo11 O114 92.7(2) . . ?
O130 Mo11 O115 100.2(2) . . ?
O121 Mo11 O115 92.9(2) . . ?
O114 Mo11 O115 155.0(2) . . ?
O130 Mo11 O107 93.6(2) . . ?
O121 Mo11 O107 162.6(2) . . ?
O114 Mo11 O107 84.99(19) . . ?
O115 Mo11 O107 82.4(2) . . ?
O130 Mo11 O110 169.7(2) . . ?
O121 Mo11 O110 85.46(19) . . ?
O114 Mo11 O110 81.67(18) . . ?
O115 Mo11 O110 74.51(19) . . ?
O107 Mo11 O110 77.14(17) . . ?
O129 Mo12 O120 102.8(2) . . ?
O129 Mo12 O113 100.9(2) . . ?
O120 Mo12 O113 95.6(2) . . ?
O129 Mo12 O114 101.5(2) . . ?
O120 Mo12 O114 91.9(2) . . ?
O113 Mo12 O114 154.2(2) . . ?
O129 Mo12 O106 94.6(2) . . ?
O120 Mo12 O106 162.5(2) . . ?
O113 Mo12 O106 82.8(2) . . ?
O114 Mo12 O106 82.75(19) . . ?
O129 Mo12 O109 170.8(2) . . ?
O120 Mo12 O109 85.84(19) . . ?
O113 Mo12 O109 74.72(19) . . ?
O114 Mo12 O109 81.20(18) . . ?
O106 Mo12 O109 76.85(17) . . ?
O128 Mo13 O118 103.1(3) . . ?
O128 Mo13 O119 102.2(2) . . ?
O118 Mo13 O119 92.4(2) . . ?
O128 Mo13 O113 100.6(2) . . ?
O118 Mo13 O113 154.9(2) . . ?
O119 Mo13 O113 90.7(2) . . ?
O128 Mo13 O105 95.2(2) . . ?
O118 Mo13 O105 86.8(2) . . ?
O119 Mo13 O105 162.3(2) . . ?
O113 Mo13 O105 82.9(2) . . ?
O128 Mo13 O109 170.4(2) . . ?
O118 Mo13 O109 83.18(19) . . ?
O119 Mo13 O109 84.57(19) . . ?
O113 Mo13 O109 72.28(18) . . ?
O105 Mo13 O109 77.79(16) . . ?
O133 Mo14 O101 103.6(3) . . ?
O133 Mo14 O117 100.7(3) . . ?
O101 Mo14 O117 100.8(3) . . ?
O133 Mo14 O118 98.7(3) . . ?
O101 Mo14 O118 95.2(3) . . ?
O117 Mo14 O118 151.0(2) . . ?
O133 Mo14 O124 90.3(2) . . ?
O101 Mo14 O124 164.0(2) . . ?
O117 Mo14 O124 84.1(2) . . ?
O118 Mo14 O124 74.53(19) . . ?
O133 Mo14 O111 166.7(2) . . ?
O101 Mo14 O111 89.3(2) . . ?
O117 Mo14 O111 72.95(19) . . ?
O118 Mo14 O111 83.38(19) . . ?
O124 Mo14 O111 77.50(17) . . ?
O102 Mo15 O132 104.2(3) . . ?
O102 Mo15 O117 101.4(3) . . ?
O132 Mo15 O117 98.3(3) . . ?
O102 Mo15 O116 95.2(2) . . ?
O132 Mo15 O116 100.5(3) . . ?
O117 Mo15 O116 151.0(2) . . ?
O102 Mo15 O123 162.6(2) . . ?
O132 Mo15 O123 91.8(2) . . ?
O117 Mo15 O123 82.6(2) . . ?
O116 Mo15 O123 74.9(2) . . ?
O102 Mo15 O111 86.5(2) . . ?
O132 Mo15 O111 167.7(2) . . ?
O117 Mo15 O111 73.24(19) . . ?
O116 Mo15 O111 84.31(19) . . ?
O123 Mo15 O111 78.39(17) . . ?
O131 Mo16 O116 103.6(3) . . ?
O131 Mo16 O122 102.9(2) . . ?
O116 Mo16 O122 92.2(2) . . ?
O131 Mo16 O115 100.0(3) . . ?
O116 Mo16 O115 154.4(2) . . ?
O122 Mo16 O115 92.0(2) . . ?
O131 Mo16 O108 93.8(2) . . ?
O116 Mo16 O108 86.4(2) . . ?
O122 Mo16 O108 163.2(2) . . ?
O115 Mo16 O108 82.5(2) . . ?
O131 Mo16 O110 170.2(2) . . ?
O116 Mo16 O110 81.88(19) . . ?
O122 Mo16 O110 84.81(19) . . ?
O115 Mo16 O110 73.38(18) . . ?
O108 Mo16 O110 78.39(17) . . ?
O135 Mo17 O125 103.7(3) . . ?
O135 Mo17 O126 103.2(3) . . ?
O125 Mo17 O126 97.3(3) . . ?
O135 Mo17 O121 99.1(3) . . ?
O125 Mo17 O121 153.7(2) . . ?
O126 Mo17 O121 90.0(2) . . ?
O135 Mo17 O120 98.9(3) . . ?
O125 Mo17 O120 88.9(2) . . ?
O126 Mo17 O120 154.9(2) . . ?
O121 Mo17 O120 74.7(2) . . ?
O135 Mo17 O112 176.8(2) . . ?
O125 Mo17 O112 74.26(19) . . ?
O126 Mo17 O112 74.84(19) . . ?
O121 Mo17 O112 83.42(17) . . ?
O120 Mo17 O112 83.56(17) . . ?
O134 Mo18 O124 106.1(3) . . ?
O134 Mo18 O127 100.2(2) . . ?
O124 Mo18 O127 97.3(2) . . ?
O134 Mo18 O119 99.4(2) . . ?
O124 Mo18 O119 88.6(2) . . ?
O127 Mo18 O119 157.1(2) . . ?
O134 Mo18 O125 98.8(3) . . ?
O124 Mo18 O125 154.4(2) . . ?
O127 Mo18 O125 83.8(2) . . ?
O119 Mo18 O125 81.4(2) . . ?
O134 Mo18 O112 167.6(2) . . ?
O124 Mo18 O112 85.15(19) . . ?
O127 Mo18 O112 72.74(19) . . ?
O119 Mo18 O112 85.79(18) . . ?
O125 Mo18 O112 70.66(18) . . ?
O136 Mo19 O123 105.0(3) . . ?
O136 Mo19 O127 100.6(2) . . ?
O123 Mo19 O127 97.6(2) . . ?
O136 Mo19 O122 99.7(2) . . ?
O123 Mo19 O122 89.9(2) . . ?
O127 Mo19 O122 155.6(2) . . ?
O136 Mo19 O126 98.4(2) . . ?
O123 Mo19 O126 155.8(2) . . ?
O127 Mo19 O126 84.3(2) . . ?
O122 Mo19 O126 79.7(2) . . ?
O136 Mo19 O112 168.3(2) . . ?
O123 Mo19 O112 85.92(19) . . ?
O127 Mo19 O112 73.09(19) . . ?
O122 Mo19 O112 84.45(19) . . ?
O126 Mo19 O112 71.44(17) . . ?
O230 Mo21 O221 103.6(2) . . ?
O230 Mo21 O214 102.9(2) . . ?
O221 Mo21 O214 92.4(2) . . ?
O230 Mo21 O215 100.3(2) . . ?
O221 Mo21 O215 93.3(2) . . ?
O214 Mo21 O215 154.06(19) . . ?
O230 Mo21 O207 95.0(2) . . ?
O221 Mo21 O207 161.39(19) . . ?
O214 Mo21 O207 84.59(18) . . ?
O215 Mo21 O207 81.94(19) . . ?
O230 Mo21 O210 170.2(2) . . ?
O221 Mo21 O210 84.73(19) . . ?
O214 Mo21 O210 81.70(17) . . ?
O215 Mo21 O210 73.68(17) . . ?
O207 Mo21 O210 76.66(17) . . ?
O229 Mo22 O220 103.4(2) . . ?
O229 Mo22 O213 100.1(2) . . ?
O220 Mo22 O213 95.9(2) . . ?
O229 Mo22 O214 101.7(2) . . ?
O220 Mo22 O214 92.2(2) . . ?
O213 Mo22 O214 154.24(19) . . ?
O229 Mo22 O206 94.3(2) . . ?
O220 Mo22 O206 162.2(2) . . ?
O213 Mo22 O206 82.00(19) . . ?
O214 Mo22 O206 82.88(18) . . ?
O229 Mo22 O209 169.7(2) . . ?
O220 Mo22 O209 85.94(19) . . ?
O213 Mo22 O209 74.38(18) . . ?
O214 Mo22 O209 81.89(17) . . ?
O206 Mo22 O209 76.49(17) . . ?
O228 Mo23 O218 103.6(2) . . ?
O228 Mo23 O219 102.7(2) . . ?
O218 Mo23 O219 92.2(2) . . ?
O228 Mo23 O213 100.5(2) . . ?
O218 Mo23 O213 153.7(2) . . ?
O219 Mo23 O213 92.5(2) . . ?
O228 Mo23 O205 95.6(2) . . ?
O218 Mo23 O205 85.4(2) . . ?
O219 Mo23 O205 161.6(2) . . ?
O213 Mo23 O205 82.0(2) . . ?
O228 Mo23 O209 170.1(2) . . ?
O218 Mo23 O209 82.91(18) . . ?
O219 Mo23 O209 84.23(19) . . ?
O213 Mo23 O209 71.87(18) . . ?
O205 Mo23 O209 77.34(17) . . ?
O201 Mo24 O233 103.3(3) . . ?
O201 Mo24 O217 100.2(3) . . ?
O233 Mo24 O217 99.4(3) . . ?
O201 Mo24 O218 95.1(3) . . ?
O233 Mo24 O218 100.7(3) . . ?
O217 Mo24 O218 151.1(2) . . ?
O201 Mo24 O224 163.4(2) . . ?
O233 Mo24 O224 91.6(2) . . ?
O217 Mo24 O224 84.1(2) . . ?
O218 Mo24 O224 74.8(2) . . ?
O201 Mo24 O211 88.8(2) . . ?
O233 Mo24 O211 166.8(3) . . ?
O217 Mo24 O211 72.9(2) . . ?
O218 Mo24 O211 83.14(18) . . ?
O224 Mo24 O211 77.13(17) . . ?
O232 Mo25 O202 104.0(3) . . ?
O232 Mo25 O217 98.9(3) . . ?
O202 Mo25 O217 100.3(3) . . ?
O232 Mo25 O216 99.3(2) . . ?
O202 Mo25 O216 94.6(2) . . ?
O217 Mo25 O216 152.9(2) . . ?
O232 Mo25 O223 90.8(2) . . ?
O202 Mo25 O223 163.4(2) . . ?
O217 Mo25 O223 84.6(2) . . ?
O216 Mo25 O223 75.22(19) . . ?
O232 Mo25 O211 167.4(2) . . ?
O202 Mo25 O211 87.6(2) . . ?
O217 Mo25 O211 73.9(2) . . ?
O216 Mo25 O211 84.42(19) . . ?
O223 Mo25 O211 78.44(18) . . ?
O231 Mo26 O222 101.2(2) . . ?
O231 Mo26 O216 103.9(2) . . ?
O222 Mo26 O216 93.6(2) . . ?
O231 Mo26 O215 99.7(2) . . ?
O222 Mo26 O215 92.0(2) . . ?
O216 Mo26 O215 154.2(2) . . ?
O231 Mo26 O208 93.6(2) . . ?
O222 Mo26 O208 164.7(2) . . ?
O216 Mo26 O208 86.5(2) . . ?
O215 Mo26 O208 81.64(19) . . ?
O231 Mo26 O210 170.2(2) . . ?
O222 Mo26 O210 85.6(2) . . ?
O216 Mo26 O210 82.55(19) . . ?
O215 Mo26 O210 72.78(17) . . ?
O208 Mo26 O210 79.23(17) . . ?
O235 Mo27 O226 103.2(3) . . ?
O235 Mo27 O225 103.2(3) . . ?
O226 Mo27 O225 97.3(2) . . ?
O235 Mo27 O221 99.4(2) . . ?
O226 Mo27 O221 90.9(2) . . ?
O225 Mo27 O221 153.6(2) . . ?
O235 Mo27 O220 98.8(2) . . ?
O226 Mo27 O220 155.3(2) . . ?
O225 Mo27 O220 88.6(2) . . ?
O221 Mo27 O220 74.3(2) . . ?
O235 Mo27 O212 176.3(2) . . ?
O226 Mo27 O212 74.65(19) . . ?
O225 Mo27 O212 74.33(19) . . ?
O221 Mo27 O212 83.77(17) . . ?
O220 Mo27 O212 83.99(17) . . ?
O234 Mo28 O224 104.8(3) . . ?
O234 Mo28 O227 98.9(3) . . ?
O224 Mo28 O227 98.1(2) . . ?
O234 Mo28 O219 100.1(2) . . ?
O224 Mo28 O219 89.3(2) . . ?
O227 Mo28 O219 157.0(2) . . ?
O234 Mo28 O225 99.2(2) . . ?
O224 Mo28 O225 155.3(2) . . ?
O227 Mo28 O225 83.3(2) . . ?
O219 Mo28 O225 81.1(2) . . ?
O234 Mo28 O212 167.8(2) . . ?
O224 Mo28 O212 85.5(2) . . ?
O227 Mo28 O212 72.80(19) . . ?
O219 Mo28 O212 86.22(18) . . ?
O225 Mo28 O212 71.28(18) . . ?
O236 Mo29 O223 105.6(3) . . ?
O236 Mo29 O227 100.3(3) . . ?
O223 Mo29 O227 98.5(2) . . ?
O236 Mo29 O222 99.4(2) . . ?
O223 Mo29 O222 89.7(2) . . ?
O227 Mo29 O222 155.7(2) . . ?
O236 Mo29 O226 98.7(2) . . ?
O223 Mo29 O226 154.8(2) . . ?
O227 Mo29 O226 82.9(2) . . ?
O222 Mo29 O226 80.1(2) . . ?
O236 Mo29 O212 168.1(2) . . ?
O223 Mo29 O212 85.3(2) . . ?
O227 Mo29 O212 73.0(2) . . ?
O222 Mo29 O212 84.98(18) . . ?
O226 Mo29 O212 71.05(17) . . ?
O111 P1 O110 109.7(3) . . ?
O111 P1 O109 109.9(3) . . ?
O110 P1 O109 111.5(3) . . ?
O111 P1 O112 111.0(3) . . ?
O110 P1 O112 106.7(3) . . ?
O109 P1 O112 108.0(3) . . ?
O104 P2 O107 110.2(3) . . ?
O104 P2 O108 110.9(3) . . ?
O107 P2 O108 112.9(3) . . ?
O104 P2 C2 108.2(3) . . ?
O107 P2 C2 106.6(3) . . ?
O108 P2 C2 107.7(3) . . ?
O103 P3 O106 111.1(3) . . ?
O103 P3 O105 111.0(3) . . ?
O106 P3 O105 113.9(3) . . ?
O103 P3 C1 106.5(3) . . ?
O106 P3 C1 107.7(3) . . ?
O105 P3 C1 106.2(3) . . ?
O209 P4 O211 109.7(3) . . ?
O209 P4 O210 111.4(3) . . ?
O211 P4 O210 109.9(3) . . ?
O209 P4 O212 107.4(3) . . ?
O211 P4 O212 111.0(3) . . ?
O210 P4 O212 107.4(3) . . ?
O203 P5 O205 109.5(3) . . ?
O203 P5 O206 112.2(3) . . ?
O205 P5 O206 114.4(3) . . ?
O203 P5 C3 105.9(3) . . ?
O205 P5 C3 107.3(3) . . ?
O206 P5 C3 107.0(3) . . ?
O207 P6 O208 113.7(3) . . ?
O207 P6 O204 108.5(3) . . ?
O208 P6 O204 112.2(3) . . ?
O207 P6 C4 107.6(3) . . ?
O208 P6 C4 106.6(3) . . ?
O204 P6 C4 107.9(3) . . ?
P3 O105 Mo13 130.7(3) . . ?
P3 O106 Mo12 130.7(3) . . ?
P2 O107 Mo11 132.3(3) . . ?
P2 O108 Mo16 131.2(3) . . ?
P1 O109 Mo12 127.9(2) . . ?
P1 O109 Mo13 126.9(3) . . ?
Mo12 O109 Mo13 90.93(16) . . ?
P1 O110 Mo11 127.6(3) . . ?
P1 O110 Mo16 127.0(3) . . ?
Mo11 O110 Mo16 90.58(16) . . ?
P1 O111 Mo15 130.1(3) . . ?
P1 O111 Mo14 131.0(3) . . ?
Mo15 O111 Mo14 89.42(16) . . ?
P1 O112 Mo19 124.9(3) . . ?
P1 O112 Mo18 123.0(2) . . ?
Mo19 O112 Mo18 89.85(16) . . ?
P1 O112 Mo17 126.5(3) . . ?
Mo19 O112 Mo17 91.12(15) . . ?
Mo18 O112 Mo17 90.96(15) . . ?
Mo12 O113 Mo13 122.0(3) . . ?
Mo11 O114 Mo12 139.7(3) . . ?
Mo16 O115 Mo11 121.5(2) . . ?
Mo16 O116 Mo15 158.1(3) . . ?
Mo15 O117 Mo14 119.0(3) . . ?
Mo13 O118 Mo14 157.5(3) . . ?
Mo13 O119 Mo18 142.2(3) . . ?
Mo12 O120 Mo17 153.6(3) . . ?
Mo11 O121 Mo17 153.0(3) . . ?
Mo16 O122 Mo19 142.5(3) . . ?
Mo19 O123 Mo15 150.8(3) . . ?
Mo18 O124 Mo14 153.3(3) . . ?
Mo17 O125 Mo18 123.3(3) . . ?
Mo17 O126 Mo19 121.7(2) . . ?
Mo18 O127 Mo19 123.1(3) . . ?
P5 O205 Mo23 130.8(3) . . ?
P5 O206 Mo22 130.2(3) . . ?
P6 O207 Mo21 132.1(3) . . ?
P6 O208 Mo26 129.7(3) . . ?
P4 O209 Mo22 128.6(2) . . ?
P4 O209 Mo23 127.0(3) . . ?
Mo22 O209 Mo23 90.86(16) . . ?
P4 O210 Mo21 127.2(3) . . ?
P4 O210 Mo26 126.8(3) . . ?
Mo21 O210 Mo26 90.94(15) . . ?
P4 O211 Mo25 130.3(3) . . ?
P4 O211 Mo24 130.8(3) . . ?
Mo25 O211 Mo24 89.20(16) . . ?
P4 O212 Mo28 123.8(2) . . ?
P4 O212 Mo29 124.3(3) . . ?
Mo28 O212 Mo29 90.28(16) . . ?
P4 O212 Mo27 125.8(3) . . ?
Mo28 O212 Mo27 91.28(15) . . ?
Mo29 O212 Mo27 90.94(15) . . ?
Mo22 O213 Mo23 122.8(2) . . ?
Mo21 O214 Mo22 139.4(3) . . ?
Mo21 O215 Mo26 122.6(2) . . ?
Mo26 O216 Mo25 155.3(3) . . ?
Mo24 O217 Mo25 119.3(3) . . ?
Mo23 O218 Mo24 158.1(3) . . ?
Mo23 O219 Mo28 142.2(3) . . ?
Mo22 O220 Mo27 152.1(3) . . ?
Mo21 O221 Mo27 154.9(3) . . ?
Mo26 O222 Mo29 142.4(3) . . ?
Mo29 O223 Mo25 151.8(3) . . ?
Mo28 O224 Mo24 152.2(3) . . ?
Mo27 O225 Mo28 122.2(3) . . ?
Mo27 O226 Mo29 122.7(2) . . ?
Mo29 O227 Mo28 122.3(3) . . ?
C731 N7 C721 110.3(12) . . ?
C731 N7 C711 109.0(12) . . ?
C721 N7 C711 112.5(11) . . ?
C731 N7 C741 110.9(12) . . ?
C721 N7 C741 107.4(12) . . ?
C711 N7 C741 106.7(11) . . ?
C1 N11 C5 114.0(5) . . ?
C1 N11 C2 113.4(5) . . ?
C5 N11 C2 112.4(5) . . ?
C4 N12 C6 113.7(5) . . ?
C4 N12 C3 113.1(5) . . ?
C6 N12 C3 113.3(5) . . ?
N11 C1 P3 111.8(4) . . ?
N11 C2 P2 111.9(4) . . ?
N12 C3 P5 113.2(5) . . ?
N12 C4 P6 111.5(4) . . ?
N11 C5 C6 113.8(5) . . ?
N12 C6 C5 111.7(5) . . ?
C712 C711 N7 114.5(12) . . ?
C711 C712 C713 110.9(12) . . ?
C714 C713 C712 115.6(12) . . ?
C722 C721 N7 117.2(12) . . ?
C721 C722 C723 112.9(13) . . ?
C724 C723 C722 115.0(15) . . ?
N7 C731 C732 122.9(14) . . ?
C733 C732 C731 122.1(17) . . ?
C732 C733 C734 118.9(16) . . ?
N7 C741 C742 107.9(12) . . ?
C743 C742 C741 109.7(11) . . ?
C744 C743 C742 108.4(12) . . ?
C121 N1 C141 116.5(8) . . ?
C121 N1 C111 112.4(7) . . ?
C141 N1 C111 103.3(7) . . ?
C121 N1 C131 107.6(8) . . ?
C141 N1 C131 111.4(8) . . ?
C111 N1 C131 104.9(8) . . ?
N1 C111 C112 117.2(8) . . ?
C111 C112 C113 110.4(9) . . ?
C114 C113 C112 114.3(11) . . ?
N1 C121 C122 114.4(8) . . ?
C121 C122 C123 107.3(9) . . ?
C124 C123 C122 109.5(11) . . ?
C132 C131 N1 130.8(11) . . ?
C131 C132 C133 109.1(10) . . ?
C134 C133 C132 113.2(12) . . ?
N1 C141 C142 118.6(10) . . ?
C141 C142 C143 102.1(10) . . ?
C144 C143 C142 118.5(13) . . ?
C221 N2 C211 108.5(7) . . ?
C221 N2 C231 111.7(6) . . ?
C211 N2 C231 108.0(6) . . ?
C221 N2 C241 108.4(7) . . ?
C211 N2 C241 111.3(6) . . ?
C231 N2 C241 109.0(6) . . ?
C212 C211 N2 115.2(7) . . ?
C211 C212 C213 109.3(8) . . ?
C214 C213 C212 109.7(9) . . ?
N2 C221 C222 111.7(7) . . ?
C223 C222 C221 113.2(10) . . ?
C222 C223 C224 105.2(12) . . ?
C232 C231 N2 114.7(7) . . ?
C233 C232 C231 111.8(8) . . ?
C234 C233 C232 113.3(10) . . ?
C242 C241 N2 117.3(7) . . ?
C241 C242 C243 111.0(8) . . ?
C242 C243 C244 113.6(10) . . ?
C341 N3 C331 112.6(8) . . ?
C341 N3 C311 106.1(8) . . ?
C331 N3 C311 112.1(8) . . ?
C341 N3 C321 110.5(8) . . ?
C331 N3 C321 107.5(6) . . ?
C311 N3 C321 108.0(8) . . ?
C312 C311 N3 119.9(9) . . ?
C311 C312 C313 115.0(11) . . ?
C314 C313 C312 116.1(13) . . ?
C322 C321 N3 118.7(9) . . ?
C321 C322 C323 114.3(9) . . ?
C322 C323 C324 116.4(11) . . ?
C332 C331 N3 117.4(7) . . ?
C331 C332 C333 111.8(8) . . ?
C332 C333 C334 117.4(9) . . ?
C342 C341 N3 117.9(11) . . ?
C341 C342 C343 113.9(13) . . ?
C344 C343 C342 110.1(15) . . ?
C411 N4 C431 112.0(7) . . ?
C411 N4 C421 110.8(6) . . ?
C431 N4 C421 108.1(6) . . ?
C411 N4 C441 108.2(6) . . ?
C431 N4 C441 108.5(7) . . ?
C421 N4 C441 109.3(7) . . ?
C621 N6 C611 110.9(11) . . ?
C621 N6 C641 109.5(10) . . ?
C611 N6 C641 109.3(12) . . ?
C621 N6 C631 110.2(12) . . ?
C611 N6 C631 105.4(10) . . ?
C641 N6 C631 111.4(11) . . ?
C412 C411 N4 116.4(8) . . ?
C411 C412 C413 110.9(8) . . ?
C414 C413 C412 115.5(9) . . ?
C422 C421 N4 116.0(7) . . ?
C423 C422 C421 113.3(9) . . ?
C422 C423 C424 112.6(10) . . ?
C432 C431 N4 117.1(7) . . ?
C433 C432 C431 115.4(10) . . ?
C432 C433 C434 125.5(12) . . ?
C442 C441 N4 118.5(8) . . ?
C443 C442 C441 113.9(10) . . ?
C442 C443 C444 112.1(12) . . ?
N6 C611 C612 116.3(12) . . ?
C613 C612 C611 115.0(14) . . ?
C612 C613 C614 97.0(14) . . ?
N6 C621 C622 116.6(12) . . ?
C621 C622 C623 114.4(13) . . ?
C624 C623 C622 119.0(15) . . ?
C632 C631 N6 119.5(13) . . ?
C631 C632 C633 111.4(13) . . ?
C632 C633 C634 116.6(15) . . ?
N6 C641 C642 117.3(12) . . ?
C641 C642 C643 110.1(13) . . ?
C642 C643 C644 108.4(11) . . ?
C511 N5 C521 114.3(13) . . ?
C511 N5 C531 111.3(12) . . ?
C521 N5 C531 104.4(9) . . ?
C511 N5 C541 106.4(9) . . ?
C521 N5 C541 110.9(11) . . ?
C531 N5 C541 109.6(13) . . ?
N5 C511 C512 115.6(11) . . ?
C513 C512 C511 105.4(13) . . ?
C514 C513 C512 110.1(16) . . ?
N5 C521 C522 111.1(10) . . ?
C521 C522 C523 109.9(10) . . ?
C522 C523 C524 115.9(11) . . ?
N5 C531 C532 117.4(10) . . ?
C533 C532 C531 112.8(11) . . ?
C532 C533 C534 108.7(17) . . ?
C542 C541 N5 114.0(10) . . ?
C541 C542 C543 118.1(11) . . ?
C544 C543 C542 107.1(12) . . ?
N1A C2A C1A 154(2) . . ?

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
O103 P3 O105 Mo13 156.6(3) . . . . ?
O106 P3 O105 Mo13 30.3(5) . . . . ?
C1 P3 O105 Mo13 -88.0(4) . . . . ?
O103 P3 O106 Mo12 -155.2(3) . . . . ?
O105 P3 O106 Mo12 -28.9(5) . . . . ?
C1 P3 O106 Mo12 88.5(4) . . . . ?
O104 P2 O107 Mo11 151.1(3) . . . . ?
O108 P2 O107 Mo11 26.5(5) . . . . ?
C2 P2 O107 Mo11 -91.6(4) . . . . ?
O104 P2 O108 Mo16 -152.6(3) . . . . ?
O107 P2 O108 Mo16 -28.3(5) . . . . ?
C2 P2 O108 Mo16 89.1(4) . . . . ?
O111 P1 O109 Mo12 174.1(3) . . . . ?
O110 P1 O109 Mo12 52.3(4) . . . . ?
O112 P1 O109 Mo12 -64.7(4) . . . . ?
O111 P1 O109 Mo13 -58.3(4) . . . . ?
O110 P1 O109 Mo13 179.8(3) . . . . ?
O112 P1 O109 Mo13 62.9(3) . . . . ?
O111 P1 O110 Mo11 -173.1(3) . . . . ?
O109 P1 O110 Mo11 -51.2(4) . . . . ?
O112 P1 O110 Mo11 66.6(4) . . . . ?
O111 P1 O110 Mo16 60.3(4) . . . . ?
O109 P1 O110 Mo16 -177.8(3) . . . . ?
O112 P1 O110 Mo16 -60.0(4) . . . . ?
O110 P1 O111 Mo15 -50.0(4) . . . . ?
O109 P1 O111 Mo15 -173.0(3) . . . . ?
O112 P1 O111 Mo15 67.6(4) . . . . ?
O110 P1 O111 Mo14 174.4(3) . . . . ?
O109 P1 O111 Mo14 51.4(4) . . . . ?
O112 P1 O111 Mo14 -68.0(4) . . . . ?
O111 P1 O112 Mo19 -57.3(4) . . . . ?
O110 P1 O112 Mo19 62.2(3) . . . . ?
O109 P1 O112 Mo19 -177.7(3) . . . . ?
O111 P1 O112 Mo18 59.4(4) . . . . ?
O110 P1 O112 Mo18 178.9(3) . . . . ?
O109 P1 O112 Mo18 -61.1(3) . . . . ?
O111 P1 O112 Mo17 179.7(3) . . . . ?
O110 P1 O112 Mo17 -60.8(4) . . . . ?
O109 P1 O112 Mo17 59.3(4) . . . . ?
O129 Mo12 O113 Mo13 -173.5(3) . . . . ?
O120 Mo12 O113 Mo13 82.3(3) . . . . ?
O114 Mo12 O113 Mo13 -23.7(7) . . . . ?
O106 Mo12 O113 Mo13 -80.1(3) . . . . ?
O109 Mo12 O113 Mo13 -1.9(3) . . . . ?
O131 Mo16 O116 Mo15 -144.7(8) . . . . ?
O122 Mo16 O116 Mo15 -41.0(8) . . . . ?
O115 Mo16 O116 Mo15 58.2(11) . . . . ?
O108 Mo16 O116 Mo15 122.3(8) . . . . ?
O110 Mo16 O116 Mo15 43.5(8) . . . . ?
O128 Mo13 O118 Mo14 144.3(8) . . . . ?
O119 Mo13 O118 Mo14 41.2(8) . . . . ?
O113 Mo13 O118 Mo14 -55.4(11) . . . . ?
O105 Mo13 O118 Mo14 -121.1(8) . . . . ?
O109 Mo13 O118 Mo14 -43.0(8) . . . . ?
O128 Mo13 O119 Mo18 -126.7(5) . . . . ?
O118 Mo13 O119 Mo18 -22.8(5) . . . . ?
O113 Mo13 O119 Mo18 132.3(4) . . . . ?
O105 Mo13 O119 Mo18 64.2(9) . . . . ?
O109 Mo13 O119 Mo18 60.1(4) . . . . ?
O129 Mo12 O120 Mo17 144.8(7) . . . . ?
O113 Mo12 O120 Mo17 -112.6(7) . . . . ?
O114 Mo12 O120 Mo17 42.6(7) . . . . ?
O106 Mo12 O120 Mo17 -29.0(12) . . . . ?
O109 Mo12 O120 Mo17 -38.4(7) . . . . ?
O130 Mo11 O121 Mo17 -144.0(6) . . . . ?
O114 Mo11 O121 Mo17 -40.8(7) . . . . ?
O115 Mo11 O121 Mo17 114.8(7) . . . . ?
O107 Mo11 O121 Mo17 41.2(12) . . . . ?
O110 Mo11 O121 Mo17 40.6(6) . . . . ?
O131 Mo16 O122 Mo19 125.1(5) . . . . ?
O116 Mo16 O122 Mo19 20.6(5) . . . . ?
O115 Mo16 O122 Mo19 -134.2(5) . . . . ?
O108 Mo16 O122 Mo19 -64.0(10) . . . . ?
O110 Mo16 O122 Mo19 -61.1(5) . . . . ?
O136 Mo19 O123 Mo15 136.1(6) . . . . ?
O127 Mo19 O123 Mo15 -120.7(6) . . . . ?
O122 Mo19 O123 Mo15 36.1(6) . . . . ?
O126 Mo19 O123 Mo15 -27.8(10) . . . . ?
O112 Mo19 O123 Mo15 -48.3(6) . . . . ?
O134 Mo18 O124 Mo14 -135.7(6) . . . . ?
O127 Mo18 O124 Mo14 121.4(6) . . . . ?
O119 Mo18 O124 Mo14 -36.3(6) . . . . ?
O125 Mo18 O124 Mo14 30.4(10) . . . . ?
O112 Mo18 O124 Mo14 49.6(6) . . . . ?
O135 Mo17 O125 Mo18 169.2(3) . . . . ?
O126 Mo17 O125 Mo18 63.7(3) . . . . ?
O121 Mo17 O125 Mo18 -41.3(7) . . . . ?
O120 Mo17 O125 Mo18 -91.9(3) . . . . ?
O112 Mo17 O125 Mo18 -8.3(3) . . . . ?
O135 Mo17 O126 Mo19 -169.0(3) . . . . ?
O125 Mo17 O126 Mo19 -63.0(3) . . . . ?
O121 Mo17 O126 Mo19 91.6(3) . . . . ?
O120 Mo17 O126 Mo19 40.0(7) . . . . ?
O112 Mo17 O126 Mo19 8.4(3) . . . . ?
O203 P5 O205 Mo23 157.7(4) . . . . ?
O206 P5 O205 Mo23 30.7(5) . . . . ?
C3 P5 O205 Mo23 -87.8(4) . . . . ?
O203 P5 O206 Mo22 -154.6(3) . . . . ?
O205 P5 O206 Mo22 -29.0(5) . . . . ?
C3 P5 O206 Mo22 89.6(4) . . . . ?
O208 P6 O207 Mo21 29.1(5) . . . . ?
O204 P6 O207 Mo21 154.7(3) . . . . ?
C4 P6 O207 Mo21 -88.8(4) . . . . ?
O207 P6 O208 Mo26 -32.8(4) . . . . ?
O204 P6 O208 Mo26 -156.4(3) . . . . ?
C4 P6 O208 Mo26 85.6(4) . . . . ?
O211 P4 O209 Mo22 173.0(3) . . . . ?
O210 P4 O209 Mo22 51.1(4) . . . . ?
O212 P4 O209 Mo22 -66.2(4) . . . . ?
O211 P4 O209 Mo23 -58.2(4) . . . . ?
O210 P4 O209 Mo23 179.8(3) . . . . ?
O212 P4 O209 Mo23 62.5(3) . . . . ?
O209 P4 O210 Mo21 -51.0(4) . . . . ?
O211 P4 O210 Mo21 -172.8(3) . . . . ?
O212 P4 O210 Mo21 66.3(4) . . . . ?
O209 P4 O210 Mo26 -177.5(3) . . . . ?
O211 P4 O210 Mo26 60.8(4) . . . . ?
O212 P4 O210 Mo26 -60.1(3) . . . . ?
O209 P4 O211 Mo25 -173.7(3) . . . . ?
O210 P4 O211 Mo25 -51.0(4) . . . . ?
O212 P4 O211 Mo25 67.7(4) . . . . ?
O209 P4 O211 Mo24 51.2(4) . . . . ?
O210 P4 O211 Mo24 174.0(3) . . . . ?
O212 P4 O211 Mo24 -67.3(4) . . . . ?
O209 P4 O212 Mo28 -61.0(3) . . . . ?
O211 P4 O212 Mo28 58.9(4) . . . . ?
O210 P4 O212 Mo28 179.1(3) . . . . ?
O209 P4 O212 Mo29 -178.7(3) . . . . ?
O211 P4 O212 Mo29 -58.8(4) . . . . ?
O210 P4 O212 Mo29 61.4(3) . . . . ?
O209 P4 O212 Mo27 60.1(4) . . . . ?
O211 P4 O212 Mo27 -180.0(3) . . . . ?
O210 P4 O212 Mo27 -59.8(4) . . . . ?
O229 Mo22 O213 Mo23 -174.4(3) . . . . ?
O220 Mo22 O213 Mo23 80.8(3) . . . . ?
O214 Mo22 O213 Mo23 -26.8(7) . . . . ?
O206 Mo22 O213 Mo23 -81.4(3) . . . . ?
O209 Mo22 O213 Mo23 -3.3(3) . . . . ?
O231 Mo26 O216 Mo25 -141.8(7) . . . . ?
O222 Mo26 O216 Mo25 -39.3(8) . . . . ?
O215 Mo26 O216 Mo25 62.7(10) . . . . ?
O208 Mo26 O216 Mo25 125.4(7) . . . . ?
O210 Mo26 O216 Mo25 45.8(7) . . . . ?
O228 Mo23 O218 Mo24 143.4(7) . . . . ?
O219 Mo23 O218 Mo24 39.7(8) . . . . ?
O213 Mo23 O218 Mo24 -60.6(10) . . . . ?
O205 Mo23 O218 Mo24 -122.0(8) . . . . ?
O209 Mo23 O218 Mo24 -44.2(7) . . . . ?
O228 Mo23 O219 Mo28 -127.6(4) . . . . ?
O218 Mo23 O219 Mo28 -23.0(5) . . . . ?
O213 Mo23 O219 Mo28 131.1(4) . . . . ?
O205 Mo23 O219 Mo28 58.9(9) . . . . ?
O209 Mo23 O219 Mo28 59.6(4) . . . . ?
O229 Mo22 O220 Mo27 145.9(6) . . . . ?
O213 Mo22 O220 Mo27 -112.2(6) . . . . ?
O214 Mo22 O220 Mo27 43.3(6) . . . . ?
O206 Mo22 O220 Mo27 -29.9(11) . . . . ?
O209 Mo22 O220 Mo27 -38.4(6) . . . . ?
O230 Mo21 O221 Mo27 -145.1(7) . . . . ?
O214 Mo21 O221 Mo27 -41.3(7) . . . . ?
O215 Mo21 O221 Mo27 113.4(7) . . . . ?
O207 Mo21 O221 Mo27 38.9(12) . . . . ?
O210 Mo21 O221 Mo27 40.1(7) . . . . ?
O231 Mo26 O222 Mo29 127.1(5) . . . . ?
O216 Mo26 O222 Mo29 22.2(5) . . . . ?
O215 Mo26 O222 Mo29 -132.6(5) . . . . ?
O208 Mo26 O222 Mo29 -67.6(10) . . . . ?
O210 Mo26 O222 Mo29 -60.0(5) . . . . ?
O236 Mo29 O223 Mo25 136.7(6) . . . . ?
O227 Mo29 O223 Mo25 -120.0(6) . . . . ?
O222 Mo29 O223 Mo25 37.1(6) . . . . ?
O226 Mo29 O223 Mo25 -28.4(10) . . . . ?
O212 Mo29 O223 Mo25 -47.9(6) . . . . ?
O234 Mo28 O224 Mo24 -135.7(6) . . . . ?
O227 Mo28 O224 Mo24 122.8(6) . . . . ?
O219 Mo28 O224 Mo24 -35.4(6) . . . . ?
O225 Mo28 O224 Mo24 31.2(10) . . . . ?
O212 Mo28 O224 Mo24 50.9(6) . . . . ?
O235 Mo27 O225 Mo28 168.7(3) . . . . ?
O226 Mo27 O225 Mo28 63.3(3) . . . . ?
O221 Mo27 O225 Mo28 -43.7(7) . . . . ?
O220 Mo27 O225 Mo28 -92.7(3) . . . . ?
O212 Mo27 O225 Mo28 -8.5(3) . . . . ?
O235 Mo27 O226 Mo29 -169.3(3) . . . . ?
O225 Mo27 O226 Mo29 -63.9(3) . . . . ?
O221 Mo27 O226 Mo29 90.9(3) . . . . ?
O220 Mo27 O226 Mo29 38.7(7) . . . . ?
O212 Mo27 O226 Mo29 7.6(3) . . . . ?
C5 N11 C1 P3 60.7(6) . . . . ?
C2 N11 C1 P3 -169.0(4) . . . . ?
O103 P3 C1 N11 -100.8(5) . . . . ?
O106 P3 C1 N11 18.5(5) . . . . ?
O105 P3 C1 N11 140.8(4) . . . . ?
C1 N11 C2 P2 161.5(5) . . . . ?
C5 N11 C2 P2 -67.3(6) . . . . ?
O104 P2 C2 N11 106.0(5) . . . . ?
O107 P2 C2 N11 -12.6(5) . . . . ?
O108 P2 C2 N11 -134.0(4) . . . . ?
C4 N12 C3 P5 -164.2(5) . . . . ?
C6 N12 C3 P5 64.6(6) . . . . ?
O203 P5 C3 N12 -100.2(5) . . . . ?
O205 P5 C3 N12 142.9(5) . . . . ?
O206 P5 C3 N12 19.7(6) . . . . ?
C6 N12 C4 P6 -67.7(6) . . . . ?
C3 N12 C4 P6 161.2(5) . . . . ?
O207 P6 C4 N12 -18.9(6) . . . . ?
O208 P6 C4 N12 -141.2(5) . . . . ?
O204 P6 C4 N12 98.0(5) . . . . ?
C1 N11 C5 C6 55.8(8) . . . . ?
C2 N11 C5 C6 -75.0(7) . . . . ?
C4 N12 C6 C5 -68.4(7) . . . . ?
C3 N12 C6 C5 62.5(7) . . . . ?
N11 C5 C6 N12 165.7(5) . . . . ?
C731 N7 C711 C712 59.1(16) . . . . ?
C721 N7 C711 C712 -63.5(16) . . . . ?
C741 N7 C711 C712 178.9(13) . . . . ?
N7 C711 C712 C713 170.6(11) . . . . ?
C711 C712 C713 C714 61.4(17) . . . . ?
C731 N7 C721 C722 -177.1(14) . . . . ?
C711 N7 C721 C722 -55.2(17) . . . . ?
C741 N7 C721 C722 62.0(16) . . . . ?
N7 C721 C722 C723 -167.2(13) . . . . ?
C721 C722 C723 C724 178.5(15) . . . . ?
C721 N7 C731 C732 -173.1(16) . . . . ?
C711 N7 C731 C732 63(2) . . . . ?
C741 N7 C731 C732 -54(2) . . . . ?
N7 C731 C732 C733 -166.7(18) . . . . ?
C731 C732 C733 C734 55(3) . . . . ?
C731 N7 C741 C742 -41(2) . . . . ?
C721 N7 C741 C742 79.4(17) . . . . ?
C711 N7 C741 C742 -159.7(14) . . . . ?
N7 C741 C742 C743 -179.0(14) . . . . ?
C741 C742 C743 C744 72(2) . . . . ?
C121 N1 C111 C112 -59.3(11) . . . . ?
C141 N1 C111 C112 174.3(9) . . . . ?
C131 N1 C111 C112 57.4(11) . . . . ?
N1 C111 C112 C113 175.9(9) . . . . ?
C111 C112 C113 C114 176.9(11) . . . . ?
C141 N1 C121 C122 63.7(12) . . . . ?
C111 N1 C121 C122 -55.3(12) . . . . ?
C131 N1 C121 C122 -170.4(10) . . . . ?
N1 C121 C122 C123 -168.3(11) . . . . ?
C121 C122 C123 C124 155.3(16) . . . . ?
C121 N1 C131 C132 -70.3(17) . . . . ?
C141 N1 C131 C132 58.6(19) . . . . ?
C111 N1 C131 C132 169.7(15) . . . . ?
N1 C131 C132 C133 172.0(14) . . . . ?
C131 C132 C133 C134 176.4(16) . . . . ?
C121 N1 C141 C142 41.8(14) . . . . ?
C111 N1 C141 C142 165.6(11) . . . . ?
C131 N1 C141 C142 -82.2(13) . . . . ?
N1 C141 C142 C143 173.9(10) . . . . ?
C141 C142 C143 C144 67.0(18) . . . . ?
C221 N2 C211 C212 59.9(11) . . . . ?
C231 N2 C211 C212 -178.9(8) . . . . ?
C241 N2 C211 C212 -59.3(10) . . . . ?
N2 C211 C212 C213 -175.7(9) . . . . ?
C211 C212 C213 C214 166.9(11) . . . . ?
C211 N2 C221 C222 177.1(8) . . . . ?
C231 N2 C221 C222 58.2(11) . . . . ?
C241 N2 C221 C222 -61.9(10) . . . . ?
N2 C221 C222 C223 -166.4(10) . . . . ?
C221 C222 C223 C224 -171.5(10) . . . . ?
C221 N2 C231 C232 53.0(10) . . . . ?
C211 N2 C231 C232 -66.2(9) . . . . ?
C241 N2 C231 C232 172.7(7) . . . . ?
N2 C231 C232 C233 -168.3(8) . . . . ?
C231 C232 C233 C234 -174.1(9) . . . . ?
C221 N2 C241 C242 -173.5(8) . . . . ?
C211 N2 C241 C242 -54.3(9) . . . . ?
C231 N2 C241 C242 64.7(9) . . . . ?
N2 C241 C242 C243 -173.2(7) . . . . ?
C241 C242 C243 C244 -177.8(9) . . . . ?
C341 N3 C311 C312 173.5(9) . . . . ?
C331 N3 C311 C312 50.2(11) . . . . ?
C321 N3 C311 C312 -68.0(11) . . . . ?
N3 C311 C312 C313 170.9(9) . . . . ?
C311 C312 C313 C314 176.6(11) . . . . ?
C341 N3 C321 C322 -57.2(11) . . . . ?
C331 N3 C321 C322 66.0(12) . . . . ?
C311 N3 C321 C322 -172.9(9) . . . . ?
N3 C321 C322 C323 -173.7(9) . . . . ?
C321 C322 C323 C324 -172.2(10) . . . . ?
C341 N3 C331 C332 -57.5(12) . . . . ?
C311 N3 C331 C332 62.0(12) . . . . ?
C321 N3 C331 C332 -179.4(9) . . . . ?
N3 C331 C332 C333 -179.3(10) . . . . ?
C331 C332 C333 C334 -173.9(11) . . . . ?
C331 N3 C341 C342 -177.9(10) . . . . ?
C311 N3 C341 C342 59.1(12) . . . . ?
C321 N3 C341 C342 -57.7(12) . . . . ?
N3 C341 C342 C343 170.6(11) . . . . ?
C341 C342 C343 C344 65.9(18) . . . . ?
C431 N4 C411 C412 -54.8(10) . . . . ?
C421 N4 C411 C412 65.9(10) . . . . ?
C441 N4 C411 C412 -174.3(8) . . . . ?
N4 C411 C412 C413 172.4(8) . . . . ?
C411 C412 C413 C414 -176.6(10) . . . . ?
C411 N4 C421 C422 167.3(8) . . . . ?
C431 N4 C421 C422 -69.7(9) . . . . ?
C441 N4 C421 C422 48.2(10) . . . . ?
N4 C421 C422 C423 169.6(9) . . . . ?
C421 C422 C423 C424 176.2(9) . . . . ?
C411 N4 C431 C432 -52.2(10) . . . . ?
C421 N4 C431 C432 -174.5(8) . . . . ?
C441 N4 C431 C432 67.1(10) . . . . ?
N4 C431 C432 C433 -177.2(10) . . . . ?
C431 C432 C433 C434 179.1(12) . . . . ?
C411 N4 C441 C442 -61.9(10) . . . . ?
C431 N4 C441 C442 176.4(8) . . . . ?
C421 N4 C441 C442 58.8(11) . . . . ?
N4 C441 C442 C443 -167.1(8) . . . . ?
C441 C442 C443 C444 86.6(15) . . . . ?
C621 N6 C611 C612 -59.2(16) . . . . ?
C641 N6 C611 C612 61.6(17) . . . . ?
C631 N6 C611 C612 -178.5(13) . . . . ?
N6 C611 C612 C613 163.0(13) . . . . ?
C611 C612 C613 C614 74.1(17) . . . . ?
C611 N6 C621 C622 -52.5(17) . . . . ?
C641 N6 C621 C622 -173.2(14) . . . . ?
C631 N6 C621 C622 63.9(17) . . . . ?
N6 C621 C622 C623 -161.1(13) . . . . ?
C621 C622 C623 C624 -172.8(16) . . . . ?
C621 N6 C631 C632 68.9(17) . . . . ?
C611 N6 C631 C632 -171.4(14) . . . . ?
C641 N6 C631 C632 -53.0(18) . . . . ?
N6 C631 C632 C633 -176.2(14) . . . . ?
C631 C632 C633 C634 -173.6(15) . . . . ?
C621 N6 C641 C642 177.7(13) . . . . ?
C611 N6 C641 C642 56.1(17) . . . . ?
C631 N6 C641 C642 -60.0(18) . . . . ?
N6 C641 C642 C643 170.1(13) . . . . ?
C641 C642 C643 C644 -67.7(19) . . . . ?
C521 N5 C511 C512 60(2) . . . . ?
C531 N5 C511 C512 -58.5(19) . . . . ?
C541 N5 C511 C512 -177.8(16) . . . . ?
N5 C511 C512 C513 174.9(16) . . . . ?
C511 C512 C513 C514 178.5(17) . . . . ?
C511 N5 C521 C522 63.8(17) . . . . ?
C531 N5 C521 C522 -174.3(12) . . . . ?
C541 N5 C521 C522 -56.4(16) . . . . ?
N5 C521 C522 C523 176.3(12) . . . . ?
C521 C522 C523 C524 178.5(13) . . . . ?
C511 N5 C531 C532 -55.5(19) . . . . ?
C521 N5 C531 C532 -179.3(14) . . . . ?
C541 N5 C531 C532 61.9(17) . . . . ?
N5 C531 C532 C533 -169.0(16) . . . . ?
C531 C532 C533 C534 -65.3(19) . . . . ?
C511 N5 C541 C542 178.7(16) . . . . ?
C521 N5 C541 C542 -57(2) . . . . ?
C531 N5 C541 C542 58.2(18) . . . . ?
N5 C541 C542 C543 -169.4(15) . . . . ?
C541 C542 C543 C544 -68(2) . . . . ?

_refine_diff_density_max         1.873
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.191



