# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_ic20844
_database_code_depnum_ccdc_archive 'CCDC 2173671'
loop_
_audit_author_name
_audit_author_address
'Mitch Chiang'
;Academia Sinica
Taiwan
;
_audit_update_record             
;
2022-05-19 deposited with the CCDC.	2022-08-15 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            'C52 H102 Cl2 Mo6 N5 O16.50'
_chemical_formula_weight         1707.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   16.5251(4)
_cell_length_b                   17.7115(4)
_cell_length_c                   24.5234(6)
_cell_angle_alpha                71.8079(6)
_cell_angle_beta                 89.1477(7)
_cell_angle_gamma                86.6843(7)
_cell_volume                     6807.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    29622
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.50

_exptl_crystal_description       columnar
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_F_000             3468
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.192
_exptl_absorpt_coefficient_mu    1.213
_shelx_estimated_absorpt_T_min   0.627
_shelx_estimated_absorpt_T_max   0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5944
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50054
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.060
_diffrn_reflns_theta_max         25.500
_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             25302
_reflns_number_gt                20659
_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. 
  
 _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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0554P)²+24.1273P] 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         25302
_refine_ls_number_parameters     1600
_refine_ls_number_restraints     288
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1373
_refine_ls_wR_factor_gt          0.1228
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.068
_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 0.23693(3) 0.23222(4) 0.80458(2) 0.04873(14) Uani 1 1 d . . . . .
Mo2 Mo 0.04104(3) 0.24872(3) 0.78695(2) 0.03566(11) Uani 1 1 d . . . . .
Mo3 Mo 0.06449(3) 0.31776(2) 0.64798(2) 0.03172(10) Uani 1 1 d . . . . .
Mo4 Mo 0.14932(3) 0.40306(3) 0.73371(2) 0.03963(12) Uani 1 1 d . . . . .
Mo5 Mo 0.26434(3) 0.30070(3) 0.66606(2) 0.03898(12) Uani 1 1 d . . . . .
Mo6 Mo 0.15388(3) 0.14520(3) 0.72245(2) 0.03713(11) Uani 1 1 d . . . . .
Cl1 Cl 0.14093(14) 0.33916(12) 0.90834(8) 0.0752(5) Uani 1 1 d . . . . .
Cl2 Cl 0.10226(17) 0.04309(12) 0.89771(9) 0.0888(7) Uani 1 1 d . . . . .
O1 O 0.15080(19) 0.27196(19) 0.73224(14) 0.0306(7) Uani 1 1 d . . . . .
O2 O 0.0025(2) 0.3523(2) 0.58977(15) 0.0417(9) Uani 1 1 d . . . . .
O3 O 0.1518(3) 0.4979(3) 0.7342(2) 0.0592(12) Uani 1 1 d . . . . .
O4 O 0.3434(2) 0.3172(3) 0.61965(19) 0.0526(10) Uani 1 1 d . . . . .
O5 O 0.1511(3) 0.0530(2) 0.7159(2) 0.0546(11) Uani 1 1 d . . . . .
O6 O 0.2253(2) 0.3464(2) 0.79189(17) 0.0483(10) Uani 1 1 d . . . . .
O7 O 0.3140(2) 0.2572(3) 0.73739(18) 0.0499(10) Uani 1 1 d . . . . .
O8 O 0.2209(2) 0.1326(2) 0.78532(17) 0.0488(10) Uani 1 1 d . . . . .
O9 O -0.0087(2) 0.2951(2) 0.71141(14) 0.0341(8) Uani 1 1 d . . . . .
O10 O 0.0849(2) 0.41294(19) 0.66736(15) 0.0361(8) Uani 1 1 d . . . . .
O11 O 0.1700(2) 0.3282(2) 0.61516(15) 0.0366(8) Uani 1 1 d . . . . .
O12 O 0.0788(2) 0.20778(19) 0.66098(15) 0.0335(7) Uani 1 1 d . . . . .
O13 O 0.0639(2) 0.3618(2) 0.78065(15) 0.0407(8) Uani 1 1 d . . . . .
O14 O 0.2418(2) 0.3967(2) 0.68090(16) 0.0414(9) Uani 1 1 d . . . . .
O15 O 0.2377(2) 0.1915(2) 0.67181(17) 0.0422(9) Uani 1 1 d . . . . .
O16 O 0.0600(2) 0.1500(2) 0.77139(15) 0.0354(8) Uani 1 1 d . . . . .
N1 N 0.1318(3) 0.2170(3) 0.84691(18) 0.0416(11) Uani 1 1 d . . . . .
N2 N 0.3048(16) 0.1898(12) 0.8588(8) 0.054(4) Uani 0.609(3) 1 d . . P A 1
N2' N 0.299(3) 0.213(2) 0.8648(13) 0.054(4) Uani 0.391(3) 1 d D . P A 2
N3 N -0.0403(3) 0.2359(3) 0.8327(2) 0.0457(11) Uani 1 1 d D . . . .
C1 C 0.1228(4) 0.1878(4) 0.9073(3) 0.0552(16) Uani 1 1 d . . . . .
C2 C 0.1268(5) 0.2381(5) 0.9403(3) 0.068(2) Uani 1 1 d . . . . .
C3 C 0.1175(6) 0.2110(6) 1.0001(3) 0.092(3) Uani 1 1 d . . . . .
H3 H 0.119134 0.246544 1.022034 0.110 Uiso 1 1 calc R U . . .
C4 C 0.1059(7) 0.1312(7) 1.0262(4) 0.113(4) Uani 1 1 d . . . . .
H4 H 0.101693 0.111554 1.066790 0.135 Uiso 1 1 calc R U . . .
C5 C 0.1002(6) 0.0793(6) 0.9949(3) 0.094(3) Uani 1 1 d . . . . .
H5 H 0.090036 0.025010 1.013186 0.112 Uiso 1 1 calc R U . . .
C6 C 0.1098(5) 0.1084(5) 0.9361(3) 0.069(2) Uani 1 1 d . . . . .
C7 C 0.3658(7) 0.1542(10) 0.9011(5) 0.080(4) Uani 0.609(3) 1 d D . P A 1
H7 H 0.375868 0.099860 0.897393 0.095 Uiso 0.609(3) 1 calc R U P A 1
C8 C 0.4468(9) 0.1903(11) 0.8869(8) 0.110(5) Uani 0.609(3) 1 d D U P A 1
H8A H 0.442594 0.247221 0.884400 0.132 Uiso 0.609(3) 1 calc R U P A 1
H8B H 0.466891 0.185643 0.849760 0.132 Uiso 0.609(3) 1 calc R U P A 1
C9 C 0.5035(13) 0.1430(15) 0.9358(8) 0.148(8) Uani 0.609(3) 1 d D U P A 1
H9A H 0.559444 0.161152 0.929347 0.178 Uiso 0.609(3) 1 calc R U P A 1
H9B H 0.504430 0.085202 0.941160 0.178 Uiso 0.609(3) 1 calc R U P A 1
C10 C 0.4632(14) 0.1634(15) 0.9875(10) 0.148(8) Uani 0.609(3) 1 d D U P A 1
H10A H 0.503170 0.157452 1.018479 0.178 Uiso 0.609(3) 1 calc R U P A 1
H10B H 0.438948 0.218596 0.975533 0.178 Uiso 0.609(3) 1 calc R U P A 1
C11 C 0.3975(11) 0.1030(14) 1.0076(7) 0.137(8) Uani 0.609(3) 1 d D . P A 1
H11A H 0.417763 0.049063 1.008138 0.165 Uiso 0.609(3) 1 calc R U P A 1
H11B H 0.377114 0.100813 1.046209 0.165 Uiso 0.609(3) 1 calc R U P A 1
C12 C 0.3320(9) 0.1374(12) 0.9615(5) 0.104(4) Uani 0.609(3) 1 d D U P A 1
H12A H 0.288752 0.099297 0.967078 0.124 Uiso 0.609(3) 1 calc R U P A 1
H12B H 0.307398 0.187423 0.966028 0.124 Uiso 0.609(3) 1 calc R U P A 1
C13 C -0.0971(10) 0.2484(13) 0.8764(8) 0.048(4) Uani 0.609(3) 1 d . . P A 1
H13 H -0.152269 0.252706 0.859029 0.057 Uiso 0.609(3) 1 calc R U P A 1
C14 C -0.0946(12) 0.1731(13) 0.9256(10) 0.084(6) Uani 0.609(3) 1 d . . P A 1
H14A H -0.039705 0.162705 0.942895 0.101 Uiso 0.609(3) 1 calc R U P A 1
H14B H -0.106330 0.128033 0.911698 0.101 Uiso 0.609(3) 1 calc R U P A 1
C15 C -0.1581(11) 0.1798(10) 0.9715(8) 0.096(5) Uani 0.609(3) 1 d D U P A 1
H15A H -0.213385 0.185457 0.955206 0.115 Uiso 0.609(3) 1 calc R U P A 1
H15B H -0.154053 0.130966 1.004997 0.115 Uiso 0.609(3) 1 calc R U P A 1
C16 C -0.1423(12) 0.2523(9) 0.9903(7) 0.102(5) Uani 0.609(3) 1 d D U P A 1
H16A H -0.182530 0.257402 1.019439 0.123 Uiso 0.609(3) 1 calc R U P A 1
H16B H -0.087447 0.246524 1.007283 0.123 Uiso 0.609(3) 1 calc R U P A 1
C17 C -0.1494(19) 0.3254(13) 0.9374(9) 0.110(4) Uani 0.609(3) 1 d D U P A 1
H17A H -0.140376 0.373053 0.948872 0.132 Uiso 0.609(3) 1 calc R U P A 1
H17B H -0.205320 0.331116 0.922065 0.132 Uiso 0.609(3) 1 calc R U P A 1
C18 C -0.0899(16) 0.3229(11) 0.8895(9) 0.087(5) Uani 0.609(3) 1 d D U P A 1
H18A H -0.102267 0.368791 0.854781 0.105 Uiso 0.609(3) 1 calc R U P A 1
H18B H -0.033866 0.326252 0.901866 0.105 Uiso 0.609(3) 1 calc R U P A 1
C7' C 0.3432(12) 0.1835(11) 0.9186(9) 0.080(4) Uani 0.391(3) 1 d D . P A 2
H7' H 0.307341 0.189609 0.950330 0.095 Uiso 0.391(3) 1 calc R U P A 2
C8' C 0.4171(14) 0.2314(16) 0.9152(13) 0.110(5) Uani 0.391(3) 1 d D . P A 2
H8'A H 0.401084 0.276150 0.929923 0.132 Uiso 0.391(3) 1 calc R U P A 2
H8'B H 0.430072 0.255024 0.874020 0.132 Uiso 0.391(3) 1 calc R U P A 2
C9' C 0.4959(17) 0.1915(19) 0.9459(17) 0.148(8) Uani 0.391(3) 1 d D . P A 2
H9'A H 0.517590 0.224913 0.967409 0.178 Uiso 0.391(3) 1 calc R U P A 2
H9'B H 0.536907 0.186069 0.917347 0.178 Uiso 0.391(3) 1 calc R U P A 2
C10' C 0.479(2) 0.1089(19) 0.9876(16) 0.148(8) Uani 0.391(3) 1 d D . P A 2
H10C H 0.531632 0.077568 0.991225 0.178 Uiso 0.391(3) 1 calc R U P A 2
H10D H 0.469854 0.117440 1.025249 0.178 Uiso 0.391(3) 1 calc R U P A 2
C11' C 0.4153(18) 0.0518(19) 0.9834(11) 0.137(8) Uani 0.391(3) 1 d D . P A 2
H11C H 0.441342 0.001500 0.980467 0.165 Uiso 0.391(3) 1 calc R U P A 2
H11D H 0.379849 0.039380 1.017660 0.165 Uiso 0.391(3) 1 calc R U P A 2
C12' C 0.3665(15) 0.0951(12) 0.9295(10) 0.104(4) Uani 0.391(3) 1 d D . P A 2
H12C H 0.316030 0.067173 0.930767 0.124 Uiso 0.391(3) 1 calc R U P A 2
H12D H 0.398052 0.090000 0.896033 0.124 Uiso 0.391(3) 1 calc R U P A 2
C13' C -0.1100(16) 0.232(2) 0.8702(14) 0.048(4) Uani 0.391(3) 1 d D . P A 2
H13' H -0.161206 0.248796 0.847338 0.057 Uiso 0.391(3) 1 calc R U P A 2
C14' C -0.1180(19) 0.151(2) 0.9162(16) 0.084(6) Uani 0.391(3) 1 d D . P A 2
H14C H -0.066457 0.135330 0.937891 0.101 Uiso 0.391(3) 1 calc R U P A 2
H14D H -0.127083 0.110310 0.897136 0.101 Uiso 0.391(3) 1 calc R U P A 2
C15' C -0.1874(17) 0.1507(16) 0.9585(12) 0.096(5) Uani 0.391(3) 1 d D . P A 2
H15C H -0.240467 0.160470 0.938653 0.115 Uiso 0.391(3) 1 calc R U P A 2
H15D H -0.187118 0.099044 0.989571 0.115 Uiso 0.391(3) 1 calc R U P A 2
C16' C -0.171(2) 0.2183(13) 0.9827(11) 0.102(5) Uani 0.391(3) 1 d D . P A 2
H16C H -0.217436 0.221163 1.008019 0.123 Uiso 0.391(3) 1 calc R U P A 2
H16D H -0.123348 0.198787 1.008406 0.123 Uiso 0.391(3) 1 calc R U P A 2
C17' C -0.156(3) 0.3042(15) 0.9493(18) 0.110(4) Uani 0.391(3) 1 d D . P A 2
H17C H -0.135557 0.332869 0.974681 0.132 Uiso 0.391(3) 1 calc R U P A 2
H17D H -0.205375 0.332799 0.929400 0.132 Uiso 0.391(3) 1 calc R U P A 2
C18' C -0.091(2) 0.295(2) 0.9062(15) 0.087(5) Uani 0.391(3) 1 d D . P A 2
H18C H -0.038684 0.277171 0.927111 0.105 Uiso 0.391(3) 1 calc R U P A 2
H18D H -0.083319 0.348171 0.878025 0.105 Uiso 0.391(3) 1 calc R U P A 2
Mo7 Mo 0.58093(3) 0.71768(3) 0.78308(2) 0.04637(13) Uani 1 1 d . . . . .
Mo8 Mo 0.77555(3) 0.73548(3) 0.76194(2) 0.03708(11) Uani 1 1 d . . . . .
Mo9 Mo 0.74460(3) 0.82717(3) 0.62643(2) 0.03872(12) Uani 1 1 d . . . . .
Mo10 Mo 0.67173(3) 0.64954(2) 0.68884(2) 0.03185(10) Uani 1 1 d . . . . .
Mo11 Mo 0.54682(3) 0.80912(3) 0.64550(2) 0.04307(13) Uani 1 1 d . . . . .
Mo12 Mo 0.64959(3) 0.89273(3) 0.72387(2) 0.04639(13) Uani 1 1 d . . . . .
Cl3 Cl 0.69744(17) 0.79693(14) 0.89757(9) 0.0893(7) Uani 1 1 d . . . . .
Cl4 Cl 0.70553(14) 0.51308(11) 0.85769(8) 0.0737(5) Uani 1 1 d . . . . .
O17 O 0.6624(2) 0.76847(19) 0.71023(15) 0.0333(7) Uani 1 1 d . . . . .
O18 O 0.8044(3) 0.8651(3) 0.56898(18) 0.0569(11) Uani 1 1 d . . . . .
O19 O 0.6750(2) 0.5627(2) 0.67338(17) 0.0421(9) Uani 1 1 d . . . . .
O20 O 0.4683(3) 0.8412(3) 0.5988(2) 0.0639(13) Uani 1 1 d . . . . .
O21 O 0.6451(3) 0.9829(3) 0.7335(2) 0.0702(14) Uani 1 1 d . . . . .
O22 O 0.5968(2) 0.6311(2) 0.75130(15) 0.0373(8) Uani 1 1 d . . . . .
O23 O 0.5008(2) 0.7657(3) 0.71650(19) 0.0528(11) Uani 1 1 d . . . . .
O24 O 0.5857(3) 0.8306(3) 0.78128(19) 0.0548(11) Uani 1 1 d . . . . .
O25 O 0.8224(2) 0.7812(2) 0.68731(16) 0.0410(9) Uani 1 1 d . . . . .
O26 O 0.7344(2) 0.7166(2) 0.62940(15) 0.0370(8) Uani 1 1 d . . . . .
O27 O 0.6394(2) 0.8451(2) 0.59472(16) 0.0452(9) Uani 1 1 d . . . . .
O28 O 0.7239(2) 0.9103(2) 0.65775(18) 0.0465(9) Uani 1 1 d . . . . .
O29 O 0.7584(2) 0.6390(2) 0.73896(16) 0.0365(8) Uani 1 1 d . . . . .
O30 O 0.5779(2) 0.7075(2) 0.64191(15) 0.0381(8) Uani 1 1 d . . . . .
O31 O 0.5666(3) 0.9029(2) 0.66831(19) 0.0523(11) Uani 1 1 d . . . . .
O32 O 0.7466(2) 0.8400(2) 0.76653(17) 0.0442(9) Uani 1 1 d . . . . .
N4 N 0.6865(3) 0.6934(3) 0.82253(19) 0.0414(11) Uani 1 1 d . . . . .
N5 N 0.5216(9) 0.6702(7) 0.8440(6) 0.046(3) Uani 0.609(3) 1 d D U P A 1
N5' N 0.5120(15) 0.6967(12) 0.8329(10) 0.046(3) Uani 0.391(3) 1 d D . P A 2
N6 N 0.8607(3) 0.7024(3) 0.8035(2) 0.0474(12) Uani 1 1 d . . . . .
C19 C 0.7040(4) 0.6529(4) 0.8808(3) 0.0527(15) Uani 1 1 d . . . . .
C20 C 0.7126(5) 0.6948(5) 0.9197(3) 0.068(2) Uani 1 1 d . . . . .
C21 C 0.7316(6) 0.6561(6) 0.9773(3) 0.090(3) Uani 1 1 d . . . . .
H21 H 0.734232 0.685690 1.003413 0.109 Uiso 1 1 calc R U . . .
C22 C 0.7466(6) 0.5748(6) 0.9960(3) 0.092(3) Uani 1 1 d . . . . .
H22 H 0.762512 0.548776 1.034736 0.111 Uiso 1 1 calc R U . . .
C23 C 0.7388(6) 0.5310(5) 0.9593(3) 0.081(2) Uani 1 1 d . . . . .
H23 H 0.747660 0.474691 0.972366 0.097 Uiso 1 1 calc R U . . .
C24 C 0.7177(5) 0.5708(4) 0.9025(3) 0.0638(18) Uani 1 1 d . . . . .
C25 C 0.4702(8) 0.6433(9) 0.8935(5) 0.058(3) Uani 0.609(3) 1 d D . P A 1
H25 H 0.458292 0.586999 0.898020 0.069 Uiso 0.609(3) 1 calc R U P A 1
C26 C 0.3896(9) 0.6925(9) 0.8823(6) 0.085(4) Uani 0.609(3) 1 d . . P A 1
H26A H 0.362983 0.686337 0.848176 0.102 Uiso 0.609(3) 1 calc R U P A 1
H26B H 0.399620 0.749542 0.874327 0.102 Uiso 0.609(3) 1 calc R U P A 1
C27 C 0.3335(10) 0.6654(11) 0.9345(7) 0.108(5) Uani 0.609(3) 1 d . U P A 1
H27A H 0.283964 0.701290 0.927954 0.130 Uiso 0.609(3) 1 calc R U P A 1
H27B H 0.317065 0.611022 0.938812 0.130 Uiso 0.609(3) 1 calc R U P A 1
C28 C 0.3725(11) 0.6658(14) 0.9866(8) 0.098(5) Uani 0.609(3) 1 d . U P A 1
H28A H 0.334962 0.645546 1.019078 0.118 Uiso 0.609(3) 1 calc R U P A 1
H28B H 0.382658 0.721408 0.983757 0.118 Uiso 0.609(3) 1 calc R U P A 1
C29 C 0.4537(11) 0.6153(12) 1.0002(7) 0.097(5) Uani 0.609(3) 1 d . . P A 1
H29A H 0.444048 0.558222 1.008344 0.116 Uiso 0.609(3) 1 calc R U P A 1
H29B H 0.479515 0.622273 1.034411 0.116 Uiso 0.609(3) 1 calc R U P A 1
C30 C 0.5096(9) 0.6438(10) 0.9473(5) 0.082(4) Uani 0.609(3) 1 d . . P A 1
H30A H 0.525222 0.698447 0.943162 0.099 Uiso 0.609(3) 1 calc R U P A 1
H30B H 0.559776 0.608728 0.953689 0.099 Uiso 0.609(3) 1 calc R U P A 1
C25' C 0.4550(14) 0.6759(12) 0.8799(8) 0.058(3) Uani 0.391(3) 1 d D . P A 2
H25' H 0.401385 0.667279 0.865169 0.069 Uiso 0.391(3) 1 calc R U P A 2
C26' C 0.4448(14) 0.7435(12) 0.9066(9) 0.085(4) Uani 0.391(3) 1 d D . P A 2
H26C H 0.498750 0.754993 0.918082 0.102 Uiso 0.391(3) 1 calc R U P A 2
H26D H 0.422505 0.792115 0.877153 0.102 Uiso 0.391(3) 1 calc R U P A 2
C27' C 0.3899(17) 0.7249(18) 0.9581(12) 0.108(5) Uani 0.391(3) 1 d . . P A 2
H27C H 0.388229 0.769742 0.974250 0.130 Uiso 0.391(3) 1 calc R U P A 2
H27D H 0.334199 0.719771 0.945849 0.130 Uiso 0.391(3) 1 calc R U P A 2
C28' C 0.415(2) 0.656(2) 1.0001(14) 0.098(5) Uani 0.391(3) 1 d . . P A 2
H28C H 0.374305 0.644952 1.031431 0.118 Uiso 0.391(3) 1 calc R U P A 2
H28D H 0.466849 0.664194 1.016178 0.118 Uiso 0.391(3) 1 calc R U P A 2
C29' C 0.4259(18) 0.5788(16) 0.9765(10) 0.097(5) Uani 0.391(3) 1 d . . P A 2
H29C H 0.449720 0.532052 1.006747 0.116 Uiso 0.391(3) 1 calc R U P A 2
H29D H 0.372851 0.565228 0.964921 0.116 Uiso 0.391(3) 1 calc R U P A 2
C30' C 0.4842(15) 0.6035(17) 0.9233(9) 0.082(4) Uani 0.391(3) 1 d . . P A 2
H30C H 0.538534 0.611297 0.936518 0.099 Uiso 0.391(3) 1 calc R U P A 2
H30D H 0.489850 0.559818 0.906121 0.099 Uiso 0.391(3) 1 calc R U P A 2
C31 C 0.9330(4) 0.6596(4) 0.8322(3) 0.0595(17) Uani 1 1 d . . . . .
H31 H 0.980782 0.688696 0.812592 0.071 Uiso 1 1 calc R U . . .
C32 C 0.9330(5) 0.6601(5) 0.8935(3) 0.079(2) Uani 1 1 d . . . . .
H32A H 0.884337 0.634845 0.913504 0.095 Uiso 1 1 calc R U . . .
H32B H 0.931540 0.715642 0.894501 0.095 Uiso 1 1 calc R U . . .
C33 C 1.0109(6) 0.6136(7) 0.9241(4) 0.104(4) Uani 1 1 d . . . . .
H33A H 1.059078 0.642868 0.907017 0.125 Uiso 1 1 calc R U . . .
H33B H 1.009012 0.609705 0.965279 0.125 Uiso 1 1 calc R U . . .
C34 C 1.0183(7) 0.5307(7) 0.9184(4) 0.116(4) Uani 1 1 d . . . . .
H34A H 1.069565 0.503555 0.936744 0.140 Uiso 1 1 calc R U . . .
H34B H 0.973083 0.500013 0.939296 0.140 Uiso 1 1 calc R U . . .
C35 C 1.0173(6) 0.5300(6) 0.8575(4) 0.100(3) Uani 1 1 d . . . . .
H35A H 1.018953 0.474399 0.856741 0.120 Uiso 1 1 calc R U . . .
H35B H 1.065841 0.555264 0.837213 0.120 Uiso 1 1 calc R U . . .
C36 C 0.9406(5) 0.5752(4) 0.8267(3) 0.070(2) Uani 1 1 d . . . . .
H36A H 0.892420 0.546018 0.843744 0.084 Uiso 1 1 calc R U . . .
H36B H 0.943008 0.578698 0.785636 0.084 Uiso 1 1 calc R U . . .
N7 N 0.3813(3) 0.0723(3) 0.58986(19) 0.0395(10) Uani 1 1 d . . . . .
C37 C 0.3218(4) 0.0280(3) 0.6348(2) 0.0458(14) Uani 1 1 d . . . . .
H37A H 0.310084 0.059143 0.661491 0.055 Uiso 1 1 calc R U . . .
H37B H 0.270410 0.025913 0.615229 0.055 Uiso 1 1 calc R U . . .
C38 C 0.3493(4) -0.0562(3) 0.6698(3) 0.0503(15) Uani 1 1 d . . . . .
H38A H 0.369775 -0.085792 0.643770 0.060 Uiso 1 1 calc R U . . .
H38B H 0.394229 -0.054500 0.695615 0.060 Uiso 1 1 calc R U . . .
C39 C 0.2803(5) -0.0987(4) 0.7050(3) 0.084(3) Uani 1 1 d . . . . .
H39A H 0.236610 -0.102042 0.678819 0.100 Uiso 1 1 calc R U . . .
H39B H 0.258018 -0.066923 0.729212 0.100 Uiso 1 1 calc R U . . .
C40 C 0.3052(6) -0.1822(5) 0.7435(4) 0.093(3) Uani 1 1 d . . . . .
H40A H 0.258063 -0.206679 0.765185 0.139 Uiso 1 1 calc R U . . .
H40B H 0.326080 -0.214425 0.719804 0.139 Uiso 1 1 calc R U . . .
H40C H 0.347502 -0.179283 0.770230 0.139 Uiso 1 1 calc R U . . .
C41 C 0.4015(4) 0.0286(3) 0.5463(2) 0.0425(13) Uani 1 1 d . . . . .
H41A H 0.428375 0.065513 0.512982 0.051 Uiso 1 1 calc R U . . .
H41B H 0.441013 -0.016280 0.563968 0.051 Uiso 1 1 calc R U . . .
C42 C 0.3302(4) -0.0037(3) 0.5244(3) 0.0489(14) Uani 1 1 d . . . . .
H42A H 0.288892 0.039947 0.507765 0.059 Uiso 1 1 calc R U . . .
H42B H 0.305032 -0.044083 0.556606 0.059 Uiso 1 1 calc R U . . .
C43 C 0.3585(5) -0.0415(4) 0.4786(3) 0.0577(17) Uani 1 1 d . . . . .
H43A H 0.383701 -0.000887 0.446577 0.069 Uiso 1 1 calc R U . . .
H43B H 0.400082 -0.084726 0.495366 0.069 Uiso 1 1 calc R U . . .
C44 C 0.2893(6) -0.0748(4) 0.4557(3) 0.084(3) Uani 1 1 d . . . . .
H44A H 0.309680 -0.098348 0.426558 0.126 Uiso 1 1 calc R U . . .
H44B H 0.264788 -0.115689 0.487148 0.126 Uiso 1 1 calc R U . . .
H44C H 0.248415 -0.031891 0.438383 0.126 Uiso 1 1 calc R U . . .
C45 C 0.3404(3) 0.1540(3) 0.5596(2) 0.0396(12) Uani 1 1 d . . . . .
H45A H 0.299537 0.147491 0.532473 0.047 Uiso 1 1 calc R U . . .
H45B H 0.310946 0.172891 0.588704 0.047 Uiso 1 1 calc R U . . .
C46 C 0.3955(4) 0.2182(3) 0.5266(2) 0.0429(13) Uani 1 1 d . . . . .
H46A H 0.429187 0.199167 0.499353 0.052 Uiso 1 1 calc R U . . .
H46B H 0.432046 0.231467 0.553573 0.052 Uiso 1 1 calc R U . . .
C47 C 0.3430(4) 0.2919(3) 0.4941(2) 0.0454(13) Uani 1 1 d . . . . .
H47A H 0.313760 0.280332 0.462941 0.054 Uiso 1 1 calc R U . . .
H47B H 0.302138 0.303755 0.520621 0.054 Uiso 1 1 calc R U . . .
C48 C 0.3914(5) 0.3641(4) 0.4686(3) 0.0579(17) Uani 1 1 d . . . . .
H48A H 0.354848 0.409456 0.448282 0.087 Uiso 1 1 calc R U . . .
H48B H 0.419594 0.376691 0.499291 0.087 Uiso 1 1 calc R U . . .
H48C H 0.431221 0.353258 0.441587 0.087 Uiso 1 1 calc R U . . .
C49 C 0.4601(4) 0.0806(3) 0.6173(3) 0.0490(14) Uani 1 1 d . . . . .
H49A H 0.496270 0.111484 0.586952 0.059 Uiso 1 1 calc R U . . .
H49B H 0.486739 0.026889 0.634252 0.059 Uiso 1 1 calc R U . . .
C50 C 0.4514(4) 0.1208(4) 0.6636(3) 0.0597(18) Uani 1 1 d . . . . .
H50A H 0.433205 0.082275 0.699740 0.072 Uiso 1 1 calc R U . . .
H50B H 0.410076 0.165583 0.651775 0.072 Uiso 1 1 calc R U . . .
C51 C 0.5326(5) 0.1518(5) 0.6735(4) 0.092(3) Uani 1 1 d . . . . .
H51A H 0.575055 0.107978 0.680915 0.110 Uiso 1 1 calc R U . . .
H51B H 0.547788 0.194217 0.638370 0.110 Uiso 1 1 calc R U . . .
C52 C 0.5289(7) 0.1846(6) 0.7236(5) 0.118(4) Uani 1 1 d . U . . .
H52A H 0.581862 0.203835 0.728684 0.176 Uiso 1 1 calc R U . . .
H52B H 0.487680 0.228631 0.716094 0.176 Uiso 1 1 calc R U . . .
H52C H 0.514932 0.142440 0.758615 0.176 Uiso 1 1 calc R U . . .
N8 N 0.4435(3) 0.4868(4) 0.7160(2) 0.0667(16) Uani 1 1 d D . . . .
C53 C 0.4395(5) 0.4383(5) 0.6751(3) 0.071(2) Uani 1 1 d D . . . .
H53A H 0.386517 0.450898 0.655036 0.086 Uiso 1 1 calc R U . . .
H53B H 0.441763 0.381125 0.697860 0.086 Uiso 1 1 calc R U . . .
C54 C 0.5066(6) 0.4518(6) 0.6303(4) 0.107(4) Uani 1 1 d D . . . .
H54A H 0.493893 0.503425 0.600437 0.129 Uiso 1 1 calc R U . . .
H54B H 0.557838 0.456678 0.649068 0.129 Uiso 1 1 calc DR U . . .
C55 C 0.5205(6) 0.3907(6) 0.6019(5) 0.102(3) Uani 1 1 d D . . . .
H55A H 0.533382 0.339184 0.631752 0.122 Uiso 1 1 calc R U . . .
H55B H 0.469197 0.385769 0.583241 0.122 Uiso 1 1 calc R U . . .
C56 C 0.5846(5) 0.4040(6) 0.5589(4) 0.094(3) Uani 1 1 d . . . . .
H56A H 0.588510 0.359749 0.542774 0.141 Uiso 1 1 calc R U . . .
H56B H 0.571914 0.453895 0.528167 0.141 Uiso 1 1 calc R U . . .
H56C H 0.636308 0.407158 0.576836 0.141 Uiso 1 1 calc R U . . .
C57 C 0.5233(8) 0.4632(12) 0.7483(7) 0.081(3) Uani 0.609(3) 1 d D U P A 1
H57A H 0.520294 0.485691 0.780595 0.097 Uiso 0.609(3) 1 calc R U P A 1
H57B H 0.566005 0.490824 0.722196 0.097 Uiso 0.609(3) 1 calc DR U P A 1
C58 C 0.5534(12) 0.3758(11) 0.7733(8) 0.084(5) Uani 0.609(3) 1 d D U P A 1
H58A H 0.578411 0.357405 0.742387 0.101 Uiso 0.609(3) 1 calc R U P A 1
H58B H 0.506709 0.342929 0.788540 0.101 Uiso 0.609(3) 1 calc R U P A 1
C59 C 0.6159(15) 0.3640(17) 0.8217(10) 0.119(6) Uani 0.609(3) 1 d D U P A 1
H59A H 0.662333 0.397339 0.806668 0.143 Uiso 0.609(3) 1 calc R U P A 1
H59B H 0.590721 0.381605 0.852944 0.143 Uiso 0.609(3) 1 calc R U P A 1
C60 C 0.646(2) 0.2771(18) 0.8457(13) 0.157(11) Uani 0.609(3) 1 d D U P A 1
H60A H 0.685859 0.271275 0.876296 0.236 Uiso 0.609(3) 1 calc R U P A 1
H60B H 0.600526 0.244200 0.861164 0.236 Uiso 0.609(3) 1 calc R U P A 1
H60C H 0.672059 0.259917 0.814939 0.236 Uiso 0.609(3) 1 calc R U P A 1
C57' C 0.5211(10) 0.475(2) 0.7499(9) 0.081(3) Uani 0.391(3) 1 d D . P A 2
H57C H 0.518957 0.510610 0.774099 0.097 Uiso 0.391(3) 1 calc R U P A 2
H57D H 0.567418 0.489207 0.723248 0.097 Uiso 0.391(3) 1 calc DR U P A 2
C58' C 0.5332(18) 0.3885(19) 0.7878(14) 0.084(5) Uani 0.391(3) 1 d D . P A 2
H58C H 0.516258 0.352018 0.767244 0.101 Uiso 0.391(3) 1 calc R U P A 2
H58D H 0.500973 0.379321 0.823430 0.101 Uiso 0.391(3) 1 calc R U P A 2
C59' C 0.624(2) 0.374(3) 0.8021(19) 0.119(6) Uani 0.391(3) 1 d D . P A 2
H59C H 0.653984 0.406201 0.768052 0.143 Uiso 0.391(3) 1 calc R U P A 2
H59D H 0.634552 0.396483 0.833584 0.143 Uiso 0.391(3) 1 calc R U P A 2
C60' C 0.662(4) 0.290(3) 0.819(2) 0.157(11) Uani 0.391(3) 1 d D . P A 2
H60D H 0.720068 0.290408 0.827042 0.236 Uiso 0.391(3) 1 calc R U P A 2
H60E H 0.635544 0.257195 0.854102 0.236 Uiso 0.391(3) 1 calc R U P A 2
H60F H 0.655080 0.266965 0.788217 0.236 Uiso 0.391(3) 1 calc R U P A 2
C61 C 0.3681(13) 0.4722(18) 0.7524(10) 0.083(6) Uani 0.609(3) 1 d D . P A 1
H61A H 0.371853 0.416715 0.778526 0.099 Uiso 0.609(3) 1 calc R U P A 1
H61B H 0.320506 0.477816 0.727068 0.099 Uiso 0.609(3) 1 calc R U P A 1
C62 C 0.3545(10) 0.5288(10) 0.7882(6) 0.086(4) Uani 0.609(3) 1 d D U P A 1
H62A H 0.407812 0.542410 0.799279 0.103 Uiso 0.609(3) 1 calc R U P A 1
H62B H 0.326207 0.578719 0.764268 0.103 Uiso 0.609(3) 1 calc R U P A 1
C63 C 0.3050(14) 0.4937(11) 0.8423(8) 0.118(5) Uani 0.609(3) 1 d D U P A 1
H63A H 0.340371 0.470631 0.876303 0.142 Uiso 0.609(3) 1 calc R U P A 1
H63B H 0.270023 0.452353 0.837951 0.142 Uiso 0.609(3) 1 calc R U P A 1
C64 C 0.2543(14) 0.5674(13) 0.8464(12) 0.149(9) Uani 0.609(3) 1 d D U P A 1
H64A H 0.219215 0.552068 0.880233 0.224 Uiso 0.609(3) 1 calc R U P A 1
H64B H 0.290512 0.607588 0.849832 0.224 Uiso 0.609(3) 1 calc R U P A 1
H64C H 0.220786 0.589472 0.811819 0.224 Uiso 0.609(3) 1 calc R U P A 1
C61' C 0.381(2) 0.459(3) 0.7619(14) 0.083(6) Uani 0.391(3) 1 d D . P A 2
H61C H 0.378106 0.400575 0.772047 0.099 Uiso 0.391(3) 1 calc R U P A 2
H61D H 0.326844 0.483462 0.746660 0.099 Uiso 0.391(3) 1 calc R U P A 2
C62' C 0.3990(14) 0.4807(16) 0.8161(9) 0.086(4) Uani 0.391(3) 1 d D . P A 2
H62C H 0.450533 0.453376 0.833710 0.103 Uiso 0.391(3) 1 calc R U P A 2
H62D H 0.403598 0.538835 0.806588 0.103 Uiso 0.391(3) 1 calc R U P A 2
C63' C 0.3285(15) 0.4535(19) 0.8572(12) 0.118(5) Uani 0.391(3) 1 d D . P A 2
H63C H 0.342183 0.450991 0.896871 0.142 Uiso 0.391(3) 1 calc R U P A 2
H63D H 0.310539 0.401208 0.856962 0.142 Uiso 0.391(3) 1 calc R U P A 2
C64' C 0.264(2) 0.522(2) 0.830(2) 0.149(9) Uani 0.391(3) 1 d D . P A 2
H64D H 0.214221 0.512363 0.852041 0.224 Uiso 0.391(3) 1 calc R U P A 2
H64E H 0.284958 0.572492 0.829732 0.224 Uiso 0.391(3) 1 calc R U P A 2
H64F H 0.253649 0.523235 0.790246 0.224 Uiso 0.391(3) 1 calc R U P A 2
C65 C 0.4411(5) 0.5751(5) 0.6827(4) 0.078(2) Uani 1 1 d D . . . .
H65A H 0.435028 0.605958 0.710076 0.093 Uiso 0.609(3) 1 calc R U P A 1
H65B H 0.493355 0.587762 0.662519 0.093 Uiso 0.609(3) 1 calc R U P A 1
H65C H 0.478208 0.583756 0.649485 0.093 Uiso 0.391(3) 1 calc R U P A 2
H65D H 0.460924 0.604513 0.707725 0.093 Uiso 0.391(3) 1 calc R U P A 2
C66 C 0.3729(9) 0.6008(9) 0.6393(7) 0.095(5) Uani 0.609(3) 1 d D U P A 1
H66A H 0.320173 0.584298 0.657417 0.114 Uiso 0.609(3) 1 calc R U P A 1
H66B H 0.382264 0.578285 0.607387 0.114 Uiso 0.609(3) 1 calc R U P A 1
C67 C 0.3757(10) 0.6906(9) 0.6184(9) 0.103(5) Uani 0.609(3) 1 d D U P A 1
H67A H 0.425451 0.705548 0.595441 0.124 Uiso 0.609(3) 1 calc R U P A 1
H67B H 0.378339 0.710379 0.651884 0.124 Uiso 0.609(3) 1 calc R U P A 1
C68 C 0.3019(10) 0.7302(10) 0.5820(9) 0.120(6) Uani 0.609(3) 1 d D U P A 1
H68A H 0.305889 0.788069 0.569307 0.180 Uiso 0.609(3) 1 calc R U P A 1
H68B H 0.299750 0.711538 0.548418 0.180 Uiso 0.609(3) 1 calc R U P A 1
H68C H 0.252661 0.716367 0.604834 0.180 Uiso 0.609(3) 1 calc R U P A 1
C66' C 0.3559(10) 0.6087(16) 0.6610(13) 0.095(5) Uani 0.391(3) 1 d D . P A 2
H66C H 0.337054 0.574991 0.638861 0.114 Uiso 0.391(3) 1 calc R U P A 2
H66D H 0.321145 0.598542 0.695521 0.114 Uiso 0.391(3) 1 calc R U P A 2
C67' C 0.3351(18) 0.6948(15) 0.6248(11) 0.103(5) Uani 0.391(3) 1 d D . P A 2
H67C H 0.358867 0.732734 0.641454 0.124 Uiso 0.391(3) 1 calc R U P A 2
H67D H 0.275758 0.706081 0.621025 0.124 Uiso 0.391(3) 1 calc R U P A 2
C68' C 0.3738(17) 0.6989(17) 0.5668(12) 0.120(6) Uani 0.391(3) 1 d D . P A 2
H68D H 0.363879 0.752552 0.539837 0.180 Uiso 0.391(3) 1 calc R U P A 2
H68E H 0.432288 0.686601 0.571909 0.180 Uiso 0.391(3) 1 calc R U P A 2
H68F H 0.349854 0.660165 0.551645 0.180 Uiso 0.391(3) 1 calc R U P A 2
N9 N 0.9117(4) 0.0025(3) 0.7348(3) 0.0622(15) Uani 1 1 d D . . . .
C69 C 0.9090(4) -0.0465(4) 0.6936(3) 0.0641(18) Uani 1 1 d . . . . .
H69A H 0.895559 -0.101341 0.715756 0.077 Uiso 1 1 calc R U . . .
H69B H 0.864515 -0.023609 0.665641 0.077 Uiso 1 1 calc R U . . .
C70 C 0.9867(5) -0.0508(4) 0.6605(3) 0.071(2) Uani 1 1 d . . . . .
H70A H 1.003955 0.003895 0.641800 0.085 Uiso 1 1 calc R U . . .
H70B H 1.029855 -0.079938 0.687894 0.085 Uiso 1 1 calc R U . . .
C71 C 0.9779(5) -0.0913(5) 0.6156(4) 0.080(2) Uani 1 1 d . . . . .
H71A H 0.960027 -0.145707 0.634418 0.096 Uiso 1 1 calc R U . . .
H71B H 0.934913 -0.061817 0.588209 0.096 Uiso 1 1 calc R U . . .
C72 C 1.0535(6) -0.0966(5) 0.5832(4) 0.087(3) Uani 1 1 d . . . . .
H72A H 1.043425 -0.123519 0.554793 0.130 Uiso 1 1 calc R U . . .
H72B H 1.070906 -0.042914 0.563588 0.130 Uiso 1 1 calc R U . . .
H72C H 1.096048 -0.126898 0.609847 0.130 Uiso 1 1 calc R U . . .
C73 C 0.9840(5) -0.0244(3) 0.7736(3) 0.0652(18) Uani 1 1 d D . . . .
H73A H 0.989298 0.011614 0.797037 0.078 Uiso 0.609(3) 1 calc R U P A 1
H73B H 1.033885 -0.022870 0.750507 0.078 Uiso 0.609(3) 1 calc R U P A 1
H73C H 0.977788 0.005362 0.801696 0.078 Uiso 0.391(3) 1 calc R U P A 2
H73D H 1.030925 -0.002500 0.749434 0.078 Uiso 0.391(3) 1 calc R U P A 2
C74 C 0.9732(7) -0.1093(6) 0.8128(6) 0.061(3) Uani 0.609(3) 1 d D . P A 1
H74A H 0.971134 -0.145874 0.789520 0.073 Uiso 0.609(3) 1 calc R U P A 1
H74B H 0.921824 -0.111439 0.834322 0.073 Uiso 0.609(3) 1 calc R U P A 1
C75 C 1.0450(7) -0.1346(7) 0.8546(5) 0.070(3) Uani 0.609(3) 1 d D . P A 1
H75A H 1.050958 -0.093778 0.873962 0.084 Uiso 0.609(3) 1 calc R U P A 1
H75B H 1.034087 -0.185362 0.884438 0.084 Uiso 0.609(3) 1 calc R U P A 1
C76 C 1.1236(9) -0.1450(11) 0.8239(8) 0.106(5) Uani 0.609(3) 1 d D U P A 1
H76A H 1.168147 -0.161138 0.851803 0.159 Uiso 0.609(3) 1 calc R U P A 1
H76B H 1.118157 -0.186058 0.805319 0.159 Uiso 0.609(3) 1 calc R U P A 1
H76C H 1.135015 -0.094543 0.794851 0.159 Uiso 0.609(3) 1 calc R U P A 1
C74' C 1.0131(10) -0.1100(8) 0.8094(10) 0.061(3) Uani 0.391(3) 1 d D . P A 2
H74C H 0.973156 -0.130481 0.840168 0.073 Uiso 0.391(3) 1 calc R U P A 2
H74D H 1.013349 -0.144127 0.784164 0.073 Uiso 0.391(3) 1 calc R U P A 2
C75' C 1.0971(12) -0.1187(9) 0.8369(9) 0.070(3) Uani 0.391(3) 1 d D . P A 2
H75C H 1.138619 -0.097106 0.807509 0.084 Uiso 0.391(3) 1 calc R U P A 2
H75D H 1.097508 -0.090418 0.865896 0.084 Uiso 0.391(3) 1 calc R U P A 2
C76' C 1.1131(12) -0.2077(10) 0.8649(11) 0.106(5) Uani 0.391(3) 1 d D . P A 2
H76D H 1.166428 -0.217932 0.883601 0.159 Uiso 0.391(3) 1 calc R U P A 2
H76E H 1.071219 -0.228000 0.893604 0.159 Uiso 0.391(3) 1 calc R U P A 2
H76F H 1.112072 -0.234646 0.835582 0.159 Uiso 0.391(3) 1 calc R U P A 2
C77 C 0.8335(5) -0.0070(5) 0.7685(4) 0.083(3) Uani 1 1 d . . . . .
H77A H 0.827658 -0.064550 0.787628 0.100 Uiso 1 1 calc R U . . .
H77B H 0.788049 0.012381 0.740939 0.100 Uiso 1 1 calc R U . . .
C78 C 0.8241(6) 0.0348(6) 0.8138(5) 0.100(3) Uani 1 1 d D . . . .
H78A H 0.820453 0.093161 0.794830 0.121 Uiso 0.609(3) 1 calc R U P A 1
H78B H 0.872431 0.021522 0.839041 0.121 Uiso 0.609(3) 1 calc R U P A 1
H78C H 0.846155 0.088238 0.799186 0.121 Uiso 0.391(3) 1 calc R U P A 2
H78D H 0.854899 0.003929 0.848670 0.121 Uiso 0.391(3) 1 calc R U P A 2
C79 C 0.7475(9) 0.0101(11) 0.8503(8) 0.100(5) Uani 0.609(3) 1 d D U P A 1
H79A H 0.701894 0.008892 0.824922 0.120 Uiso 0.609(3) 1 calc R U P A 1
H79B H 0.757418 -0.044246 0.877431 0.120 Uiso 0.609(3) 1 calc R U P A 1
C80 C 0.724(8) 0.067(4) 0.8841(18) 0.166(11) Uani 0.609(3) 1 d D . P A 1
H80A H 0.675429 0.050009 0.906758 0.249 Uiso 0.609(3) 1 calc R U P A 1
H80B H 0.768756 0.068011 0.909821 0.249 Uiso 0.609(3) 1 calc R U P A 1
H80C H 0.713267 0.121115 0.857345 0.249 Uiso 0.609(3) 1 calc R U P A 1
C81 C 0.9240(18) 0.0916(10) 0.7018(15) 0.064(2) Uani 0.609(3) 1 d D . P A 1
H81A H 0.935405 0.120403 0.729301 0.077 Uiso 0.609(3) 1 calc R U P A 1
H81B H 0.970514 0.096049 0.675353 0.077 Uiso 0.609(3) 1 calc R U P A 1
C82 C 0.8467(10) 0.1277(9) 0.6680(7) 0.071(4) Uani 0.609(3) 1 d D U P A 1
H82A H 0.837894 0.102166 0.638121 0.085 Uiso 0.609(3) 1 calc R U P A 1
H82B H 0.799346 0.119028 0.693973 0.085 Uiso 0.609(3) 1 calc R U P A 1
C83 C 0.8560(11) 0.2159(9) 0.6404(8) 0.086(5) Uani 0.609(3) 1 d D U P A 1
H83A H 0.904611 0.223641 0.615517 0.104 Uiso 0.609(3) 1 calc R U P A 1
H83B H 0.864862 0.240575 0.670734 0.104 Uiso 0.609(3) 1 calc R U P A 1
C84 C 0.7826(11) 0.2581(12) 0.6046(9) 0.118(7) Uani 0.609(3) 1 d D U P A 1
H84A H 0.791832 0.314793 0.587725 0.177 Uiso 0.609(3) 1 calc R U P A 1
H84B H 0.774259 0.234766 0.573845 0.177 Uiso 0.609(3) 1 calc R U P A 1
H84C H 0.734496 0.251705 0.629080 0.177 Uiso 0.609(3) 1 calc R U P A 1
C79' C 0.7338(9) 0.043(2) 0.8287(13) 0.100(5) Uani 0.391(3) 1 d D . P A 2
H79C H 0.707796 0.093500 0.803652 0.120 Uiso 0.391(3) 1 calc R U P A 2
H79D H 0.704102 -0.002068 0.825044 0.120 Uiso 0.391(3) 1 calc R U P A 2
C80' C 0.736(14) 0.043(6) 0.891(2) 0.166(11) Uani 0.391(3) 1 d D . P A 2
H80D H 0.680570 0.047661 0.904824 0.249 Uiso 0.391(3) 1 calc R U P A 2
H80E H 0.762661 -0.007479 0.914941 0.249 Uiso 0.391(3) 1 calc R U P A 2
H80F H 0.766326 0.087361 0.893713 0.249 Uiso 0.391(3) 1 calc R U P A 2
C81' C 0.918(3) 0.0879(15) 0.699(2) 0.064(2) Uani 0.391(3) 1 d D . P A 2
H81C H 0.975103 0.094787 0.687386 0.077 Uiso 0.391(3) 1 calc R U P A 2
H81D H 0.905932 0.120526 0.724754 0.077 Uiso 0.391(3) 1 calc R U P A 2
C82' C 0.8663(17) 0.1250(15) 0.6450(11) 0.071(4) Uani 0.391(3) 1 d D . P A 2
H82C H 0.882620 0.098956 0.615882 0.085 Uiso 0.391(3) 1 calc R U P A 2
H82D H 0.808644 0.114937 0.654415 0.085 Uiso 0.391(3) 1 calc R U P A 2
C83' C 0.875(2) 0.2142(15) 0.6195(13) 0.086(5) Uani 0.391(3) 1 d D . P A 2
H83C H 0.931042 0.223816 0.605634 0.104 Uiso 0.391(3) 1 calc R U P A 2
H83D H 0.865447 0.239299 0.650121 0.104 Uiso 0.391(3) 1 calc R U P A 2
C84' C 0.8162(19) 0.254(2) 0.5701(13) 0.118(7) Uani 0.391(3) 1 d D . P A 2
H84D H 0.824575 0.310970 0.555591 0.177 Uiso 0.391(3) 1 calc R U P A 2
H84E H 0.825998 0.230211 0.539245 0.177 Uiso 0.391(3) 1 calc R U P A 2
H84F H 0.760359 0.245704 0.583762 0.177 Uiso 0.391(3) 1 calc R U P A 2
N10 N 0.9146(3) 0.5910(3) 0.5872(2) 0.0498(13) Uani 1 1 d . . . . .
C85 C 0.8607(4) 0.5513(4) 0.6383(3) 0.067(2) Uani 1 1 d D . . . .
H85A H 0.807958 0.542075 0.623520 0.081 Uiso 0.609(3) 1 calc R U P A 1
H85B H 0.850164 0.588428 0.660845 0.081 Uiso 0.609(3) 1 calc R U P A 1
H85C H 0.803009 0.563074 0.626783 0.081 Uiso 0.391(3) 1 calc R U P A 2
H85D H 0.870311 0.573300 0.669950 0.081 Uiso 0.391(3) 1 calc R U P A 2
C86 C 0.8966(8) 0.4720(6) 0.6783(5) 0.063(4) Uani 0.609(3) 1 d D U P A 1
H86A H 0.917141 0.437889 0.655349 0.075 Uiso 0.609(3) 1 calc R U P A 1
H86B H 0.942793 0.481860 0.700002 0.075 Uiso 0.609(3) 1 calc R U P A 1
C87 C 0.8325(13) 0.4293(15) 0.7202(7) 0.062(4) Uani 0.609(3) 1 d D U P A 1
H87A H 0.803170 0.467647 0.736401 0.075 Uiso 0.609(3) 1 calc R U P A 1
H87B H 0.859361 0.386990 0.752237 0.075 Uiso 0.609(3) 1 calc R U P A 1
C88 C 0.7721(8) 0.3924(7) 0.6909(6) 0.084(3) Uani 0.609(3) 1 d D . P A 1
H88A H 0.731839 0.365521 0.718928 0.126 Uiso 0.609(3) 1 calc R U P A 1
H88B H 0.744761 0.434298 0.659589 0.126 Uiso 0.609(3) 1 calc R U P A 1
H88C H 0.800912 0.353698 0.675415 0.126 Uiso 0.609(3) 1 calc R U P A 1
C86' C 0.8791(15) 0.4601(7) 0.6594(9) 0.063(4) Uani 0.391(3) 1 d D . P A 2
H86C H 0.870421 0.438849 0.627164 0.075 Uiso 0.391(3) 1 calc R U P A 2
H86D H 0.936837 0.448957 0.670748 0.075 Uiso 0.391(3) 1 calc R U P A 2
C87' C 0.827(2) 0.416(2) 0.7101(11) 0.062(4) Uani 0.391(3) 1 d D . P A 2
H87C H 0.839489 0.358095 0.721074 0.075 Uiso 0.391(3) 1 calc R U P A 2
H87D H 0.768489 0.426837 0.699941 0.075 Uiso 0.391(3) 1 calc R U P A 2
C88' C 0.8465(14) 0.4477(12) 0.7596(10) 0.084(3) Uani 0.391(3) 1 d D . P A 2
H88D H 0.814174 0.421204 0.793309 0.126 Uiso 0.391(3) 1 calc R U P A 2
H88E H 0.904229 0.436850 0.769164 0.126 Uiso 0.391(3) 1 calc R U P A 2
H88F H 0.833577 0.505254 0.748135 0.126 Uiso 0.391(3) 1 calc R U P A 2
C89 C 0.9991(4) 0.5975(4) 0.6068(3) 0.0524(15) Uani 1 1 d . . . . .
H89A H 1.030941 0.626185 0.572926 0.063 Uiso 1 1 calc R U . . .
H89B H 1.024750 0.543145 0.622508 0.063 Uiso 1 1 calc R U . . .
C90 C 1.0045(5) 0.6393(5) 0.6515(3) 0.071(2) Uani 1 1 d . . . . .
H90A H 0.993221 0.601785 0.689898 0.085 Uiso 1 1 calc R U . . .
H90B H 0.963037 0.684125 0.643455 0.085 Uiso 1 1 calc R U . . .
C91 C 1.0881(6) 0.6707(5) 0.6516(3) 0.081(2) Uani 1 1 d . . . . .
H91A H 1.129439 0.627373 0.652997 0.097 Uiso 1 1 calc R U . . .
H91B H 1.095461 0.713957 0.615133 0.097 Uiso 1 1 calc R U . . .
C92 C 1.1023(8) 0.7021(6) 0.7013(4) 0.111(4) Uani 1 1 d . . . . .
H92A H 1.157140 0.721325 0.698806 0.166 Uiso 1 1 calc R U . . .
H92B H 1.062542 0.745982 0.699727 0.166 Uiso 1 1 calc R U . . .
H92C H 1.096554 0.659312 0.737629 0.166 Uiso 1 1 calc R U . . .
C93 C 0.8753(4) 0.6733(4) 0.5574(3) 0.0566(17) Uani 1 1 d . . . . .
H93A H 0.858718 0.698103 0.587167 0.068 Uiso 1 1 calc R U . . .
H93B H 0.825465 0.666861 0.537802 0.068 Uiso 1 1 calc R U . . .
C94 C 0.9281(4) 0.7306(3) 0.5135(2) 0.0510(15) Uani 1 1 d . . . . .
H94A H 0.966127 0.754221 0.533522 0.061 Uiso 1 1 calc R U . . .
H94B H 0.960275 0.701254 0.491440 0.061 Uiso 1 1 calc R U . . .
C95 C 0.8748(5) 0.7960(4) 0.4729(3) 0.0574(17) Uani 1 1 d . . . . .
H95A H 0.849885 0.774937 0.444540 0.069 Uiso 1 1 calc R U . . .
H95B H 0.830532 0.812818 0.494950 0.069 Uiso 1 1 calc R U . . .
C96 C 0.9215(5) 0.8673(4) 0.4415(3) 0.073(2) Uani 1 1 d . . . . .
H96A H 0.884856 0.907990 0.415837 0.110 Uiso 1 1 calc R U . . .
H96B H 0.945386 0.889085 0.469355 0.110 Uiso 1 1 calc R U . . .
H96C H 0.964736 0.851211 0.418954 0.110 Uiso 1 1 calc R U . . .
C97 C 0.9207(3) 0.5435(3) 0.5449(3) 0.0489(15) Uani 1 1 d . . . . .
H97A H 0.951642 0.492597 0.563495 0.059 Uiso 1 1 calc R U . . .
H97B H 0.952495 0.573498 0.511393 0.059 Uiso 1 1 calc R U . . .
C98 C 0.8406(4) 0.5247(4) 0.5229(3) 0.0587(17) Uani 1 1 d . . . . .
H98A H 0.808496 0.493308 0.555704 0.070 Uiso 1 1 calc R U . . .
H98B H 0.808894 0.574997 0.503731 0.070 Uiso 1 1 calc R U . . .
C99 C 0.8552(4) 0.4787(4) 0.4813(3) 0.0591(18) Uani 1 1 d . . . . .
H99A H 0.886278 0.428189 0.500907 0.071 Uiso 1 1 calc R U . . .
H99B H 0.888547 0.509775 0.449177 0.071 Uiso 1 1 calc R U . . .
C100 C 0.7775(4) 0.4600(5) 0.4574(3) 0.074(2) Uani 1 1 d . . . . .
H10E H 0.790503 0.430001 0.430647 0.112 Uiso 1 1 calc R U . . .
H10F H 0.744662 0.428150 0.488957 0.112 Uiso 1 1 calc R U . . .
H10G H 0.746932 0.509768 0.437206 0.112 Uiso 1 1 calc R U . . .
O1S O 0.6019(6) 0.0570(7) 1.1188(5) 0.181(4) Uani 1 1 d D U . . .
C1S C 0.4697(8) 0.0281(13) 1.1524(8) 0.257(11) Uani 1 1 d D U . . .
H1SA H 0.433889 0.020301 1.185669 0.386 Uiso 1 1 calc R U . . .
H1SB H 0.469042 -0.018166 1.138573 0.386 Uiso 1 1 calc R U . . .
H1SC H 0.450741 0.076037 1.121761 0.386 Uiso 1 1 calc R U . . .
C2S C 0.5544(9) 0.0375(14) 1.1694(6) 0.229(9) Uani 1 1 d D U . . .
H2SA H 0.554875 0.080372 1.187316 0.275 Uiso 1 1 calc R U . . .
H2SB H 0.576335 -0.012637 1.197304 0.275 Uiso 1 1 calc R U . . .
C3S C 0.6856(8) 0.0528(13) 1.1341(7) 0.233(9) Uani 1 1 d D U . . .
H3SA H 0.703861 -0.001573 1.157837 0.279 Uiso 1 1 calc R U . . .
H3SB H 0.696139 0.090852 1.155005 0.279 Uiso 1 1 calc R U . . .
C4S C 0.7273(10) 0.076(2) 1.0746(9) 0.45(2) Uani 1 1 d D U . . .
H4SA H 0.768496 0.114220 1.073480 0.674 Uiso 1 1 calc DR U . . .
H4SB H 0.686679 0.100553 1.044614 0.674 Uiso 1 1 calc R U . . .
H4SC H 0.753001 0.028460 1.068109 0.674 Uiso 1 1 calc DR 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 N2 1.707(14) . ?
Mo1 N2' 1.74(2) . ?
Mo1 O6 1.947(4) . ?
Mo1 O8 1.996(4) . ?
Mo1 N1 1.999(5) . ?
Mo1 O7 2.020(4) . ?
Mo1 O1 2.202(3) . ?
Mo2 N3 1.718(5) . ?
Mo2 O16 1.911(3) . ?
Mo2 O9 1.949(3) . ?
Mo2 O13 2.018(4) . ?
Mo2 N1 2.044(4) . ?
Mo2 O1 2.220(3) . ?
Mo3 O2 1.699(4) . ?
Mo3 O12 1.874(3) . ?
Mo3 O11 1.904(3) . ?
Mo3 O9 1.912(3) . ?
Mo3 O10 1.937(3) . ?
Mo3 O1 2.423(3) . ?
Mo4 O3 1.687(4) . ?
Mo4 O13 1.843(4) . ?
Mo4 O6 1.906(4) . ?
Mo4 O10 1.914(4) . ?
Mo4 O14 2.009(4) . ?
Mo4 O1 2.332(3) . ?
Mo5 O4 1.697(4) . ?
Mo5 O7 1.859(4) . ?
Mo5 O14 1.862(4) . ?
Mo5 O11 1.954(4) . ?
Mo5 O15 1.970(4) . ?
Mo5 O1 2.433(3) . ?
Mo6 O5 1.694(4) . ?
Mo6 O8 1.861(4) . ?
Mo6 O15 1.892(4) . ?
Mo6 O16 1.961(3) . ?
Mo6 O12 1.973(3) . ?
Mo6 O1 2.329(3) . ?
Cl1 C2 1.743(8) . ?
Cl2 C6 1.714(8) . ?
N1 C1 1.417(7) . ?
N2 C7 1.428(16) . ?
N2' C7' 1.450(10) . ?
N3 C13' 1.454(10) . ?
N3 C13 1.474(14) . ?
C1 C2 1.383(10) . ?
C1 C6 1.391(10) . ?
C2 C3 1.401(10) . ?
C3 C4 1.381(14) . ?
C4 C5 1.376(14) . ?
C5 C6 1.381(10) . ?
C7 C8 1.506(9) . ?
C7 C12 1.520(9) . ?
C8 C9 1.528(10) . ?
C9 C10 1.555(10) . ?
C10 C11 1.535(10) . ?
C11 C12 1.533(9) . ?
C13 C18 1.46(3) . ?
C13 C14 1.492(19) . ?
C14 C15 1.55(2) . ?
C15 C16 1.530(10) . ?
C16 C17 1.520(10) . ?
C17 C18 1.529(9) . ?
C7' C8' 1.514(10) . ?
C7' C12' 1.529(10) . ?
C8' C9' 1.534(10) . ?
C9' C10' 1.538(10) . ?
C10' C11' 1.530(10) . ?
C11' C12' 1.522(10) . ?
C13' C14' 1.531(10) . ?
C13' C18' 1.68(5) . ?
C14' C15' 1.534(10) . ?
C15' C16' 1.532(10) . ?
C16' C17' 1.520(10) . ?
C17' C18' 1.531(10) . ?
Mo7 N5' 1.629(19) . ?
Mo7 N5 1.780(11) . ?
Mo7 O22 1.929(4) . ?
Mo7 N4 1.966(5) . ?
Mo7 O24 1.993(4) . ?
Mo7 O23 2.051(4) . ?
Mo7 O17 2.208(3) . ?
Mo8 N6 1.713(5) . ?
Mo8 O32 1.922(4) . ?
Mo8 O25 1.926(4) . ?
Mo8 O29 1.995(4) . ?
Mo8 N4 2.073(5) . ?
Mo8 O17 2.220(3) . ?
Mo9 O18 1.690(4) . ?
Mo9 O28 1.874(4) . ?
Mo9 O27 1.885(4) . ?
Mo9 O25 1.930(4) . ?
Mo9 O26 1.953(3) . ?
Mo9 O17 2.428(3) . ?
Mo10 O19 1.694(4) . ?
Mo10 O29 1.864(4) . ?
Mo10 O26 1.904(3) . ?
Mo10 O22 1.915(3) . ?
Mo10 O30 1.979(3) . ?
Mo10 O17 2.321(3) . ?
Mo11 O20 1.695(4) . ?
Mo11 O23 1.842(5) . ?
Mo11 O30 1.870(4) . ?
Mo11 O31 1.957(4) . ?
Mo11 O27 1.964(4) . ?
Mo11 O17 2.429(3) . ?
Mo12 O21 1.684(4) . ?
Mo12 O24 1.852(5) . ?
Mo12 O31 1.909(4) . ?
Mo12 O32 1.951(4) . ?
Mo12 O28 1.976(4) . ?
Mo12 O17 2.325(3) . ?
Cl3 C20 1.723(8) . ?
Cl4 C24 1.740(7) . ?
N4 C19 1.411(7) . ?
N5 C25 1.442(8) . ?
N5' C25' 1.448(10) . ?
N6 C31 1.444(8) . ?
C19 C24 1.390(10) . ?
C19 C20 1.390(9) . ?
C20 C21 1.396(10) . ?
C21 C22 1.376(13) . ?
C22 C23 1.371(12) . ?
C23 C24 1.390(10) . ?
C25 C30 1.482(18) . ?
C25 C26 1.529(17) . ?
C26 C27 1.536(19) . ?
C27 C28 1.44(3) . ?
C28 C29 1.55(2) . ?
C29 C30 1.550(17) . ?
C25' C30' 1.45(3) . ?
C25' C26' 1.533(10) . ?
C26' C27' 1.51(3) . ?
C27' C28' 1.37(4) . ?
C28' C29' 1.65(4) . ?
C29' C30' 1.57(3) . ?
C31 C32 1.506(10) . ?
C31 C36 1.540(10) . ?
C32 C33 1.556(11) . ?
C33 C34 1.516(15) . ?
C34 C35 1.498(14) . ?
C35 C36 1.533(10) . ?
N7 C49 1.510(7) . ?
N7 C37 1.521(7) . ?
N7 C41 1.526(7) . ?
N7 C45 1.528(6) . ?
C37 C38 1.516(7) . ?
C38 C39 1.510(10) . ?
C39 C40 1.523(9) . ?
C41 C42 1.515(8) . ?
C42 C43 1.530(9) . ?
C43 C44 1.509(10) . ?
C45 C46 1.517(8) . ?
C46 C47 1.526(7) . ?
C47 C48 1.507(8) . ?
C49 C50 1.519(8) . ?
C50 C51 1.529(11) . ?
C51 C52 1.514(12) . ?
N8 C61' 1.506(10) . ?
N8 C57' 1.507(10) . ?
N8 C61 1.509(9) . ?
N8 C53 1.515(9) . ?
N8 C57 1.518(9) . ?
N8 C65 1.520(9) . ?
C53 C54 1.525(7) . ?
C54 C55 1.465(8) . ?
C55 C56 1.460(11) . ?
C57 C58 1.532(9) . ?
C58 C59 1.543(10) . ?
C59 C60 1.524(10) . ?
C57' C58' 1.529(10) . ?
C58' C59' 1.538(10) . ?
C59' C60' 1.524(10) . ?
C61 C62 1.532(10) . ?
C62 C63 1.526(10) . ?
C63 C64 1.540(10) . ?
C61' C62' 1.532(10) . ?
C62' C63' 1.527(10) . ?
C63' C64' 1.547(10) . ?
C65 C66 1.511(9) . ?
C65 C66' 1.532(10) . ?
C66 C67 1.515(9) . ?
C67 C68 1.523(9) . ?
C66' C67' 1.528(10) . ?
C67' C68' 1.532(10) . ?
N9 C73 1.499(9) . ?
N9 C81' 1.501(10) . ?
N9 C77 1.513(9) . ?
N9 C69 1.526(9) . ?
N9 C81 1.555(15) . ?
C69 C70 1.520(10) . ?
C70 C71 1.503(11) . ?
C71 C72 1.486(12) . ?
C73 C74 1.530(8) . ?
C73 C74' 1.548(9) . ?
C74 C75 1.533(9) . ?
C75 C76 1.522(9) . ?
C74' C75' 1.532(10) . ?
C75' C76' 1.519(10) . ?
C77 C78 1.516(12) . ?
C78 C79' 1.541(10) . ?
C78 C79 1.544(9) . ?
C79 C80 1.528(10) . ?
C81 C82 1.528(10) . ?
C82 C83 1.512(9) . ?
C83 C84 1.522(9) . ?
C79' C80' 1.529(10) . ?
C81' C82' 1.529(10) . ?
C82' C83' 1.521(10) . ?
C83' C84' 1.525(10) . ?
N10 C89 1.506(8) . ?
N10 C93 1.524(7) . ?
N10 C97 1.524(8) . ?
N10 C85 1.531(7) . ?
C85 C86 1.534(8) . ?
C85 C86' 1.548(10) . ?
C86 C87 1.524(9) . ?
C87 C88 1.526(9) . ?
C86' C87' 1.530(10) . ?
C87' C88' 1.533(10) . ?
C89 C90 1.510(10) . ?
C90 C91 1.519(12) . ?
C91 C92 1.518(12) . ?
C93 C94 1.531(8) . ?
C94 C95 1.515(8) . ?
C95 C96 1.507(9) . ?
C97 C98 1.529(9) . ?
C98 C99 1.500(10) . ?
C99 C100 1.515(10) . ?
O1S C2S 1.417(9) . ?
O1S C3S 1.430(9) . ?
C1S C2S 1.500(9) . ?
C3S C4S 1.548(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Mo1 O6 109.4(6) . . ?
N2' Mo1 O6 94.8(11) . . ?
N2 Mo1 O8 95.7(6) . . ?
N2' Mo1 O8 110.7(11) . . ?
O6 Mo1 O8 154.50(16) . . ?
N2 Mo1 N1 101.5(10) . . ?
N2' Mo1 N1 96.6(17) . . ?
O6 Mo1 N1 90.72(18) . . ?
O8 Mo1 N1 88.53(18) . . ?
N2 Mo1 O7 99.3(10) . . ?
N2' Mo1 O7 104.7(17) . . ?
O6 Mo1 O7 86.73(18) . . ?
O8 Mo1 O7 84.84(17) . . ?
N1 Mo1 O7 158.73(17) . . ?
N2 Mo1 O1 172.5(5) . . ?
N2' Mo1 O1 171.6(9) . . ?
O6 Mo1 O1 77.92(14) . . ?
O8 Mo1 O1 76.88(14) . . ?
N1 Mo1 O1 79.60(15) . . ?
O7 Mo1 O1 79.21(14) . . ?
N3 Mo2 O16 105.8(2) . . ?
N3 Mo2 O9 103.34(19) . . ?
O16 Mo2 O9 89.71(15) . . ?
N3 Mo2 O13 99.5(2) . . ?
O16 Mo2 O13 154.64(15) . . ?
O9 Mo2 O13 85.06(15) . . ?
N3 Mo2 N1 98.5(2) . . ?
O16 Mo2 N1 90.11(17) . . ?
O9 Mo2 N1 157.35(17) . . ?
O13 Mo2 N1 85.45(17) . . ?
N3 Mo2 O1 174.8(2) . . ?
O16 Mo2 O1 78.42(13) . . ?
O9 Mo2 O1 79.57(13) . . ?
O13 Mo2 O1 76.24(13) . . ?
N1 Mo2 O1 78.22(15) . . ?
O2 Mo3 O12 105.41(17) . . ?
O2 Mo3 O11 103.11(17) . . ?
O12 Mo3 O11 88.16(15) . . ?
O2 Mo3 O9 103.68(16) . . ?
O12 Mo3 O9 87.85(15) . . ?
O11 Mo3 O9 153.02(15) . . ?
O2 Mo3 O10 103.25(16) . . ?
O12 Mo3 O10 151.34(15) . . ?
O11 Mo3 O10 85.29(15) . . ?
O9 Mo3 O10 85.51(15) . . ?
O2 Mo3 O1 178.05(15) . . ?
O12 Mo3 O1 76.23(13) . . ?
O11 Mo3 O1 77.90(13) . . ?
O9 Mo3 O1 75.23(13) . . ?
O10 Mo3 O1 75.12(13) . . ?
O3 Mo4 O13 105.0(2) . . ?
O3 Mo4 O6 103.5(2) . . ?
O13 Mo4 O6 91.03(17) . . ?
O3 Mo4 O10 103.00(19) . . ?
O13 Mo4 O10 90.27(16) . . ?
O6 Mo4 O10 152.14(16) . . ?
O3 Mo4 O14 101.53(19) . . ?
O13 Mo4 O14 153.42(15) . . ?
O6 Mo4 O14 83.23(17) . . ?
O10 Mo4 O14 83.25(15) . . ?
O3 Mo4 O1 177.98(19) . . ?
O13 Mo4 O1 76.77(14) . . ?
O6 Mo4 O1 75.48(14) . . ?
O10 Mo4 O1 77.75(13) . . ?
O14 Mo4 O1 76.66(13) . . ?
O4 Mo5 O7 103.49(19) . . ?
O4 Mo5 O14 105.42(18) . . ?
O7 Mo5 O14 90.73(18) . . ?
O4 Mo5 O11 103.04(18) . . ?
O7 Mo5 O11 152.98(16) . . ?
O14 Mo5 O11 87.12(16) . . ?
O4 Mo5 O15 102.84(18) . . ?
O7 Mo5 O15 86.83(18) . . ?
O14 Mo5 O15 151.42(15) . . ?
O11 Mo5 O15 82.41(15) . . ?
O4 Mo5 O1 177.78(16) . . ?
O7 Mo5 O1 76.52(14) . . ?
O14 Mo5 O1 76.79(14) . . ?
O11 Mo5 O1 76.78(13) . . ?
O15 Mo5 O1 74.95(13) . . ?
O5 Mo6 O8 105.0(2) . . ?
O5 Mo6 O15 103.49(18) . . ?
O8 Mo6 O15 90.58(18) . . ?
O5 Mo6 O16 102.62(18) . . ?
O8 Mo6 O16 88.75(16) . . ?
O15 Mo6 O16 153.12(15) . . ?
O5 Mo6 O12 101.75(19) . . ?
O8 Mo6 O12 153.10(16) . . ?
O15 Mo6 O12 85.88(16) . . ?
O16 Mo6 O12 82.71(14) . . ?
O5 Mo6 O1 177.16(17) . . ?
O8 Mo6 O1 76.34(15) . . ?
O15 Mo6 O1 78.92(14) . . ?
O16 Mo6 O1 74.82(13) . . ?
O12 Mo6 O1 76.81(12) . . ?
Mo1 O1 Mo2 94.86(12) . . ?
Mo1 O1 Mo6 91.73(11) . . ?
Mo2 O1 Mo6 91.75(12) . . ?
Mo1 O1 Mo4 91.50(12) . . ?
Mo2 O1 Mo4 91.54(12) . . ?
Mo6 O1 Mo4 175.18(16) . . ?
Mo1 O1 Mo3 175.81(16) . . ?
Mo2 O1 Mo3 89.34(11) . . ?
Mo6 O1 Mo3 88.16(11) . . ?
Mo4 O1 Mo3 88.35(11) . . ?
Mo1 O1 Mo5 89.44(11) . . ?
Mo2 O1 Mo5 175.70(16) . . ?
Mo6 O1 Mo5 88.06(11) . . ?
Mo4 O1 Mo5 88.39(11) . . ?
Mo3 O1 Mo5 86.36(10) . . ?
Mo4 O6 Mo1 114.97(19) . . ?
Mo5 O7 Mo1 114.62(18) . . ?
Mo6 O8 Mo1 114.96(18) . . ?
Mo3 O9 Mo2 115.59(16) . . ?
Mo4 O10 Mo3 118.74(17) . . ?
Mo3 O11 Mo5 118.93(18) . . ?
Mo3 O12 Mo6 118.45(17) . . ?
Mo4 O13 Mo2 115.30(18) . . ?
Mo5 O14 Mo4 118.15(18) . . ?
Mo6 O15 Mo5 118.00(18) . . ?
Mo2 O16 Mo6 115.01(17) . . ?
C1 N1 Mo1 125.8(4) . . ?
C1 N1 Mo2 126.9(4) . . ?
Mo1 N1 Mo2 107.3(2) . . ?
C7 N2 Mo1 175.9(19) . . ?
C7' N2' Mo1 170(4) . . ?
C13' N3 Mo2 175.7(15) . . ?
C13 N3 Mo2 159.7(7) . . ?
C2 C1 C6 117.0(6) . . ?
C2 C1 N1 120.7(6) . . ?
C6 C1 N1 122.3(6) . . ?
C1 C2 C3 121.9(8) . . ?
C1 C2 Cl1 120.7(5) . . ?
C3 C2 Cl1 117.4(7) . . ?
C4 C3 C2 118.3(9) . . ?
C5 C4 C3 121.7(8) . . ?
C4 C5 C6 118.2(9) . . ?
C5 C6 C1 122.9(8) . . ?
C5 C6 Cl2 117.6(7) . . ?
C1 C6 Cl2 119.5(5) . . ?
N2 C7 C8 113.7(16) . . ?
N2 C7 C12 111.3(14) . . ?
C8 C7 C12 119.8(14) . . ?
C7 C8 C9 105.7(14) . . ?
C8 C9 C10 101.1(17) . . ?
C11 C10 C9 104.2(19) . . ?
C12 C11 C10 101.7(16) . . ?
C7 C12 C11 112.2(12) . . ?
C18 C13 N3 115.1(13) . . ?
C18 C13 C14 117.5(16) . . ?
N3 C13 C14 107.2(14) . . ?
C13 C14 C15 110.0(16) . . ?
C16 C15 C14 109.4(14) . . ?
C17 C16 C15 107.6(17) . . ?
C16 C17 C18 114.2(16) . . ?
C13 C18 C17 109.0(19) . . ?
N2' C7' C8' 109(3) . . ?
N2' C7' C12' 107.9(19) . . ?
C8' C7' C12' 111.7(19) . . ?
C7' C8' C9' 120(2) . . ?
C8' C9' C10' 110(3) . . ?
C11' C10' C9' 129(3) . . ?
C12' C11' C10' 106(2) . . ?
C11' C12' C7' 117(2) . . ?
N3 C13' C14' 115(2) . . ?
N3 C13' C18' 103(2) . . ?
C14' C13' C18' 105(3) . . ?
C13' C14' C15' 113(2) . . ?
C16' C15' C14' 105(2) . . ?
C17' C16' C15' 128(3) . . ?
C16' C17' C18' 103(2) . . ?
C17' C18' C13' 115(3) . . ?
N5' Mo7 O22 109.8(9) . . ?
N5 Mo7 O22 99.2(5) . . ?
N5' Mo7 N4 106.6(10) . . ?
N5 Mo7 N4 96.5(5) . . ?
O22 Mo7 N4 92.65(17) . . ?
N5' Mo7 O24 94.4(9) . . ?
N5 Mo7 O24 106.3(5) . . ?
O22 Mo7 O24 154.01(16) . . ?
N4 Mo7 O24 89.34(19) . . ?
N5' Mo7 O23 95.4(9) . . ?
N5 Mo7 O23 106.2(5) . . ?
O22 Mo7 O23 85.13(16) . . ?
N4 Mo7 O23 157.28(18) . . ?
O24 Mo7 O23 83.16(18) . . ?
N5' Mo7 O17 169.2(7) . . ?
N5 Mo7 O17 175.2(4) . . ?
O22 Mo7 O17 78.18(13) . . ?
N4 Mo7 O17 79.73(16) . . ?
O24 Mo7 O17 76.69(15) . . ?
O23 Mo7 O17 77.67(15) . . ?
N6 Mo8 O32 106.1(2) . . ?
N6 Mo8 O25 101.2(2) . . ?
O32 Mo8 O25 90.47(17) . . ?
N6 Mo8 O29 99.4(2) . . ?
O32 Mo8 O29 154.36(15) . . ?
O25 Mo8 O29 87.44(15) . . ?
N6 Mo8 N4 100.3(2) . . ?
O32 Mo8 N4 87.50(18) . . ?
O25 Mo8 N4 158.14(17) . . ?
O29 Mo8 N4 85.08(16) . . ?
N6 Mo8 O17 175.49(18) . . ?
O32 Mo8 O17 77.69(14) . . ?
O25 Mo8 O17 81.05(14) . . ?
O29 Mo8 O17 76.74(13) . . ?
N4 Mo8 O17 77.24(16) . . ?
O18 Mo9 O28 105.1(2) . . ?
O18 Mo9 O27 103.4(2) . . ?
O28 Mo9 O27 89.79(17) . . ?
O18 Mo9 O25 102.58(19) . . ?
O28 Mo9 O25 87.87(17) . . ?
O27 Mo9 O25 153.65(16) . . ?
O18 Mo9 O26 104.42(19) . . ?
O28 Mo9 O26 150.37(16) . . ?
O27 Mo9 O26 85.50(16) . . ?
O25 Mo9 O26 83.68(16) . . ?
O18 Mo9 O17 177.87(18) . . ?
O28 Mo9 O17 76.19(15) . . ?
O27 Mo9 O17 78.24(14) . . ?
O25 Mo9 O17 75.72(13) . . ?
O26 Mo9 O17 74.21(13) . . ?
O19 Mo10 O29 104.75(17) . . ?
O19 Mo10 O26 103.55(17) . . ?
O29 Mo10 O26 88.61(16) . . ?
O19 Mo10 O22 102.90(17) . . ?
O29 Mo10 O22 90.79(15) . . ?
O26 Mo10 O22 152.79(15) . . ?
O19 Mo10 O30 101.16(17) . . ?
O29 Mo10 O30 154.08(15) . . ?
O26 Mo10 O30 84.41(16) . . ?
O22 Mo10 O30 84.35(15) . . ?
O19 Mo10 O17 178.01(15) . . ?
O29 Mo10 O17 76.76(13) . . ?
O26 Mo10 O17 77.71(13) . . ?
O22 Mo10 O17 75.68(14) . . ?
O30 Mo10 O17 77.37(13) . . ?
O20 Mo11 O23 105.8(2) . . ?
O20 Mo11 O30 104.87(18) . . ?
O23 Mo11 O30 90.77(17) . . ?
O20 Mo11 O31 103.02(19) . . ?
O23 Mo11 O31 87.91(19) . . ?
O30 Mo11 O31 151.34(16) . . ?
O20 Mo11 O27 101.2(2) . . ?
O23 Mo11 O27 152.83(17) . . ?
O30 Mo11 O27 85.67(16) . . ?
O31 Mo11 O27 82.62(18) . . ?
O20 Mo11 O17 177.5(2) . . ?
O23 Mo11 O17 76.14(15) . . ?
O30 Mo11 O17 76.60(13) . . ?
O31 Mo11 O17 75.30(14) . . ?
O27 Mo11 O17 76.83(14) . . ?
O21 Mo12 O24 105.3(2) . . ?
O21 Mo12 O31 103.1(2) . . ?
O24 Mo12 O31 90.9(2) . . ?
O21 Mo12 O32 103.3(2) . . ?
O24 Mo12 O32 89.84(18) . . ?
O31 Mo12 O32 152.42(15) . . ?
O21 Mo12 O28 101.2(2) . . ?
O24 Mo12 O28 153.45(16) . . ?
O31 Mo12 O28 84.64(18) . . ?
O32 Mo12 O28 82.53(17) . . ?
O21 Mo12 O17 177.3(2) . . ?
O24 Mo12 O17 76.49(15) . . ?
O31 Mo12 O17 78.76(14) . . ?
O32 Mo12 O17 74.61(13) . . ?
O28 Mo12 O17 76.97(14) . . ?
Mo7 O17 Mo8 95.09(13) . . ?
Mo7 O17 Mo10 91.21(12) . . ?
Mo8 O17 Mo10 91.42(12) . . ?
Mo7 O17 Mo12 91.53(12) . . ?
Mo8 O17 Mo12 92.18(12) . . ?
Mo10 O17 Mo12 175.27(17) . . ?
Mo7 O17 Mo9 176.49(17) . . ?
Mo8 O17 Mo9 88.41(12) . . ?
Mo10 O17 Mo9 88.90(11) . . ?
Mo12 O17 Mo9 88.13(11) . . ?
Mo7 O17 Mo11 90.45(12) . . ?
Mo8 O17 Mo11 174.43(17) . . ?
Mo10 O17 Mo11 88.00(11) . . ?
Mo12 O17 Mo11 88.12(11) . . ?
Mo9 O17 Mo11 86.04(11) . . ?
Mo10 O22 Mo7 114.72(17) . . ?
Mo11 O23 Mo7 115.56(19) . . ?
Mo12 O24 Mo7 115.28(19) . . ?
Mo8 O25 Mo9 114.59(18) . . ?
Mo10 O26 Mo9 119.16(17) . . ?
Mo9 O27 Mo11 118.89(19) . . ?
Mo9 O28 Mo12 118.3(2) . . ?
Mo10 O29 Mo8 114.75(17) . . ?
Mo11 O30 Mo10 118.04(18) . . ?
Mo12 O31 Mo11 117.61(19) . . ?
Mo8 O32 Mo12 115.49(18) . . ?
C19 N4 Mo7 129.1(4) . . ?
C19 N4 Mo8 122.9(4) . . ?
Mo7 N4 Mo8 107.9(2) . . ?
C25 N5 Mo7 171.6(11) . . ?
C25' N5' Mo7 176(2) . . ?
C31 N6 Mo8 166.3(5) . . ?
C24 C19 C20 116.0(6) . . ?
C24 C19 N4 123.2(6) . . ?
C20 C19 N4 120.7(6) . . ?
C19 C20 C21 121.7(8) . . ?
C19 C20 Cl3 120.1(5) . . ?
C21 C20 Cl3 118.2(6) . . ?
C22 C21 C20 119.8(8) . . ?
C23 C22 C21 120.5(8) . . ?
C22 C23 C24 118.5(8) . . ?
C23 C24 C19 123.5(7) . . ?
C23 C24 Cl4 117.2(6) . . ?
C19 C24 Cl4 119.3(5) . . ?
N5 C25 C30 112.8(13) . . ?
N5 C25 C26 109.3(10) . . ?
C30 C25 C26 112.4(13) . . ?
C25 C26 C27 110.5(11) . . ?
C28 C27 C26 111.8(15) . . ?
C27 C28 C29 114.5(16) . . ?
C28 C29 C30 108.0(13) . . ?
C25 C30 C29 112.4(13) . . ?
N5' C25' C30' 109.9(17) . . ?
N5' C25' C26' 109.8(19) . . ?
C30' C25' C26' 109.4(18) . . ?
C27' C26' C25' 113(2) . . ?
C28' C27' C26' 113(2) . . ?
C27' C28' C29' 113(3) . . ?
C30' C29' C28' 106(2) . . ?
C25' C30' C29' 112(2) . . ?
N6 C31 C32 109.5(6) . . ?
N6 C31 C36 110.6(6) . . ?
C32 C31 C36 113.2(6) . . ?
C31 C32 C33 109.0(8) . . ?
C34 C33 C32 110.8(8) . . ?
C35 C34 C33 113.6(8) . . ?
C34 C35 C36 110.3(8) . . ?
C35 C36 C31 110.3(7) . . ?
C49 N7 C37 111.0(4) . . ?
C49 N7 C41 107.2(4) . . ?
C37 N7 C41 111.6(4) . . ?
C49 N7 C45 110.7(4) . . ?
C37 N7 C45 106.5(4) . . ?
C41 N7 C45 109.8(4) . . ?
C38 C37 N7 115.8(5) . . ?
C39 C38 C37 110.7(5) . . ?
C38 C39 C40 113.2(6) . . ?
C42 C41 N7 115.7(5) . . ?
C41 C42 C43 110.0(5) . . ?
C44 C43 C42 111.8(6) . . ?
C46 C45 N7 116.4(4) . . ?
C45 C46 C47 108.6(5) . . ?
C48 C47 C46 112.9(5) . . ?
N7 C49 C50 114.6(5) . . ?
C49 C50 C51 110.0(6) . . ?
C52 C51 C50 111.8(9) . . ?
C61' N8 C57' 103(2) . . ?
C61' N8 C53 108.3(11) . . ?
C57' N8 C53 115.4(8) . . ?
C61 N8 C53 106.9(7) . . ?
C61 N8 C57 115.7(15) . . ?
C53 N8 C57 107.4(7) . . ?
C61' N8 C65 117(2) . . ?
C57' N8 C65 102.4(14) . . ?
C61 N8 C65 107.3(14) . . ?
C53 N8 C65 110.3(6) . . ?
C57 N8 C65 109.1(9) . . ?
N8 C53 C54 114.8(5) . . ?
C55 C54 C53 116.5(7) . . ?
C56 C55 C54 116.4(7) . . ?
N8 C57 C58 121.5(13) . . ?
C57 C58 C59 111.5(15) . . ?
C60 C59 C58 111(2) . . ?
N8 C57' C58' 110(2) . . ?
C57' C58' C59' 106(2) . . ?
C60' C59' C58' 119(4) . . ?
N8 C61 C62 113.5(11) . . ?
C63 C62 C61 113.0(12) . . ?
C62 C63 C64 101.8(17) . . ?
N8 C61' C62' 112.3(15) . . ?
C63' C62' C61' 106.6(18) . . ?
C62' C63' C64' 100(3) . . ?
C66 C65 N8 113.1(8) . . ?
N8 C65 C66' 112.7(12) . . ?
C65 C66 C67 103.2(10) . . ?
C66 C67 C68 111.8(12) . . ?
C67' C66' C65 125(2) . . ?
C66' C67' C68' 103(2) . . ?
C73 N9 C81' 110.0(13) . . ?
C73 N9 C77 111.4(6) . . ?
C81' N9 C77 110(3) . . ?
C73 N9 C69 110.2(6) . . ?
C81' N9 C69 107(2) . . ?
C77 N9 C69 108.2(5) . . ?
C73 N9 C81 104.8(8) . . ?
C77 N9 C81 111.1(17) . . ?
C69 N9 C81 111.2(16) . . ?
C70 C69 N9 115.2(6) . . ?
C71 C70 C69 113.0(6) . . ?
C72 C71 C70 113.8(7) . . ?
N9 C73 C74 108.9(6) . . ?
N9 C73 C74' 128.8(9) . . ?
C73 C74 C75 108.6(8) . . ?
C76 C75 C74 111.5(12) . . ?
C75' C74' C73 115.7(12) . . ?
C76' C75' C74' 104.9(9) . . ?
N9 C77 C78 117.3(6) . . ?
C77 C78 C79' 109.8(14) . . ?
C77 C78 C79 111.3(10) . . ?
C80 C79 C78 112(5) . . ?
C82 C81 N9 108.6(13) . . ?
C83 C82 C81 108.3(11) . . ?
C82 C83 C84 112.8(15) . . ?
C80' C79' C78 103(9) . . ?
N9 C81' C82' 122(2) . . ?
C83' C82' C81' 112.7(17) . . ?
C82' C83' C84' 113(2) . . ?
C89 N10 C93 110.5(5) . . ?
C89 N10 C97 107.9(4) . . ?
C93 N10 C97 109.2(5) . . ?
C89 N10 C85 111.0(5) . . ?
C93 N10 C85 107.0(4) . . ?
C97 N10 C85 111.3(5) . . ?
N10 C85 C86 114.4(7) . . ?
N10 C85 C86' 110.7(10) . . ?
C87 C86 C85 110.3(14) . . ?
C86 C87 C88 111.6(12) . . ?
C87' C86' C85 114(2) . . ?
C86' C87' C88' 106(2) . . ?
N10 C89 C90 115.3(5) . . ?
C89 C90 C91 110.7(6) . . ?
C92 C91 C90 113.6(8) . . ?
N10 C93 C94 115.8(5) . . ?
C95 C94 C93 109.7(5) . . ?
C96 C95 C94 112.2(6) . . ?
N10 C97 C98 116.4(5) . . ?
C99 C98 C97 111.0(5) . . ?
C98 C99 C100 112.9(6) . . ?
C2S O1S C3S 109.3(8) . . ?
O1S C2S C1S 107.4(9) . . ?
O1S C3S C4S 102.0(9) . . ?

_refine_diff_density_max         2.533
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.109



# start Validation Reply Form
_vrf_PLAT910_ic20844             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: The missing reflections were too closed to the
beamstop and should have been masked out.
;
# end Validation Reply Form
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_ic21211
_database_code_depnum_ccdc_archive 'CCDC 2173673'
loop_
_audit_author_name
_audit_author_address
'Mitch Chiang'
;Academia Sinica
Taiwan
;
_audit_update_record             
;
2022-05-19 deposited with the CCDC.	2022-08-15 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            'C108 H204 F12 Mo12 N10 O33'
_chemical_formula_weight         3550.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_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                   12.3882(4)
_cell_length_b                   23.0920(7)
_cell_length_c                   27.7838(8)
_cell_angle_alpha                113.2757(6)
_cell_angle_beta                 98.5545(6)
_cell_angle_gamma                96.7016(6)
_cell_volume                     7084.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    41948
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.50

_exptl_crystal_description       plate
_exptl_crystal_colour            orange-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_F_000             3596
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.422
_exptl_crystal_size_mid          0.366
_exptl_crystal_size_min          0.041
_exptl_absorpt_coefficient_mu    1.108
_shelx_estimated_absorpt_T_min   0.652
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7706
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55342
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.943
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             29355
_reflns_number_gt                22691
_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. 
  
 _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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0253P)²+32.3405P] 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         29355
_refine_ls_number_parameters     1657
_refine_ls_number_restraints     282
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.1404
_refine_ls_wR_factor_gt          0.1320
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.69557(4) 0.34317(3) 0.28189(2) 0.03387(13) Uani 1 1 d . . . . .
Mo2 Mo 0.48903(5) 0.23869(3) 0.27698(2) 0.03593(13) Uani 1 1 d . . . . .
Mo3 Mo 0.47146(4) 0.15622(3) 0.14898(2) 0.03380(13) Uani 1 1 d . . . . .
Mo4 Mo 0.46109(4) 0.31095(2) 0.19764(2) 0.03244(13) Uani 1 1 d . . . . .
Mo5 Mo 0.68456(4) 0.26228(3) 0.15356(2) 0.03024(12) Uani 1 1 d . . . . .
Mo6 Mo 0.71055(4) 0.19158(3) 0.23677(2) 0.03269(12) Uani 1 1 d . . . . .
O1 O 0.5858(3) 0.25312(18) 0.22051(15) 0.0274(8) Uani 1 1 d . . . . .
O2 O 0.3936(4) 0.0870(2) 0.10025(19) 0.0455(11) Uani 1 1 d . . . . .
O3 O 0.3667(4) 0.3513(2) 0.18220(19) 0.0412(11) Uani 1 1 d . . . . .
O4 O 0.7455(4) 0.2700(2) 0.10529(17) 0.0400(10) Uani 1 1 d . . . . .
O5 O 0.8052(4) 0.1481(2) 0.24669(19) 0.0420(11) Uani 1 1 d . . . . .
O6 O 0.5699(3) 0.37499(19) 0.25440(17) 0.0344(9) Uani 1 1 d . . . . .
O7 O 0.7506(3) 0.33611(19) 0.21518(16) 0.0334(9) Uani 1 1 d . . . . .
O8 O 0.7825(3) 0.2779(2) 0.28202(17) 0.0353(10) Uani 1 1 d . . . . .
O9 O 0.4207(4) 0.1611(2) 0.21161(18) 0.0400(10) Uani 1 1 d . . . . .
O10 O 0.3911(3) 0.22174(19) 0.14997(17) 0.0359(10) Uani 1 1 d . . . . .
O11 O 0.5673(3) 0.1859(2) 0.11254(17) 0.0355(10) Uani 1 1 d . . . . .
O12 O 0.5989(3) 0.12874(19) 0.17701(18) 0.0366(10) Uani 1 1 d . . . . .
O13 O 0.4058(3) 0.2896(2) 0.25246(18) 0.0380(10) Uani 1 1 d . . . . .
O14 O 0.5555(3) 0.30554(19) 0.15031(16) 0.0326(9) Uani 1 1 d . . . . .
O15 O 0.7620(3) 0.21206(19) 0.17825(16) 0.0333(9) Uani 1 1 d . . . . .
O16 O 0.6163(4) 0.1925(2) 0.28224(18) 0.0402(10) Uani 1 1 d . . . . .
N1 N 0.6044(4) 0.3201(2) 0.3275(2) 0.0355(12) Uani 1 1 d . . . . .
N2 N 0.7778(5) 0.4146(3) 0.3287(2) 0.0429(13) Uani 1 1 d . . . . .
N3 N 0.4213(5) 0.2256(3) 0.3221(2) 0.0472(15) Uani 1 1 d . . . . .
C1 C 0.6159(6) 0.3521(3) 0.3833(3) 0.0424(16) Uani 1 1 d . . . . .
C2 C 0.7200(7) 0.3708(4) 0.4182(3) 0.056(2) Uani 1 1 d . . . . .
H2 H 0.784843 0.361795 0.404416 0.067 Uiso 1 1 calc R U . . .
C3 C 0.7281(8) 0.4026(5) 0.4729(4) 0.071(2) Uani 1 1 d . U . . .
C4 C 0.6345(9) 0.4152(5) 0.4936(3) 0.075(3) Uani 1 1 d . . . . .
H4 H 0.640867 0.436592 0.531276 0.090 Uiso 1 1 calc R U . . .
C5 C 0.5335(8) 0.3970(4) 0.4599(3) 0.065(2) Uani 1 1 d . . . . .
C6 C 0.5224(7) 0.3655(4) 0.4051(3) 0.0523(19) Uani 1 1 d . . . . .
H6 H 0.450844 0.352854 0.382139 0.063 Uiso 1 1 calc R U . . .
C7 C 0.8377(9) 0.4244(5) 0.5094(4) 0.105(3) Uani 1 1 d D U . . .
C8 C 0.4297(11) 0.4078(6) 0.4823(4) 0.089(3) Uani 1 1 d . . . . .
C9 C 0.8401(7) 0.4783(3) 0.3635(3) 0.058(2) Uani 1 1 d D . . . .
H9 H 0.902050 0.474458 0.388891 0.070 Uiso 1 1 calc R U . . .
C10 C 0.8913(7) 0.5090(4) 0.3298(4) 0.073(3) Uani 1 1 d D . . . .
H10A H 0.945175 0.548933 0.353874 0.088 Uiso 1 1 calc R U . . .
H10B H 0.931850 0.479048 0.306216 0.088 Uiso 1 1 calc R U . . .
C11 C 0.8008(8) 0.5244(4) 0.2956(3) 0.065(2) Uani 1 1 d D . . . .
H11A H 0.835893 0.547217 0.276607 0.078 Uiso 1 1 calc R U . . .
H11B H 0.753025 0.483794 0.268277 0.078 Uiso 1 1 calc R U . . .
C12 C 0.7299(8) 0.5653(4) 0.3288(4) 0.068(2) Uani 1 1 d D . . . .
H12A H 0.669841 0.572196 0.305055 0.081 Uiso 1 1 calc R U . . .
H12B H 0.775873 0.607733 0.353673 0.081 Uiso 1 1 calc R U . . .
C13 C 0.6792(8) 0.5334(4) 0.3607(4) 0.068(2) Uani 1 1 d D . . . .
H13A H 0.636072 0.562193 0.383556 0.081 Uiso 1 1 calc R U . . .
H13B H 0.627061 0.493160 0.335677 0.081 Uiso 1 1 calc R U . . .
C14 C 0.7662(8) 0.5181(4) 0.3958(3) 0.067(2) Uani 1 1 d D . . . .
H14A H 0.812277 0.558683 0.424022 0.081 Uiso 1 1 calc R U . . .
H14B H 0.729010 0.494383 0.413564 0.081 Uiso 1 1 calc R U . . .
C15 C 0.3668(7) 0.2013(4) 0.3547(3) 0.0551(19) Uani 1 1 d . U . . .
H15 H 0.325957 0.233626 0.376446 0.066 Uiso 1 1 calc R U . . .
C16 C 0.4558(8) 0.1893(5) 0.3919(3) 0.082(3) Uani 1 1 d . U . . .
H16A H 0.501415 0.161034 0.370403 0.099 Uiso 1 1 calc R U . . .
H16B H 0.505446 0.230588 0.416695 0.099 Uiso 1 1 calc R U . . .
C17 C 0.4050(11) 0.1584(6) 0.4238(5) 0.110(4) Uani 1 1 d . U . . .
H17A H 0.363779 0.187864 0.447391 0.132 Uiso 1 1 calc R U . . .
H17B H 0.464312 0.149829 0.446728 0.132 Uiso 1 1 calc R U . . .
C18 C 0.3258(10) 0.0956(5) 0.3860(4) 0.101(4) Uani 1 1 d D U . . .
H18A H 0.368830 0.065287 0.364541 0.121 Uiso 1 1 calc R U . . .
H18B H 0.291586 0.076147 0.407464 0.121 Uiso 1 1 calc R U . . .
C19 C 0.2350(8) 0.1047(5) 0.3485(4) 0.089(3) Uani 1 1 d D . . . .
H19A H 0.189488 0.062370 0.323079 0.107 Uiso 1 1 calc R U . . .
H19B H 0.185828 0.130548 0.369405 0.107 Uiso 1 1 calc R U . . .
C20 C 0.2842(8) 0.1381(5) 0.3180(4) 0.084(3) Uani 1 1 d D U . . .
H20A H 0.223362 0.147545 0.296531 0.101 Uiso 1 1 calc R U . . .
H20B H 0.323124 0.108867 0.292876 0.101 Uiso 1 1 calc R U . . .
F1 F 0.8453(10) 0.4042(9) 0.5488(5) 0.147(5) Uani 0.653(4) 1 d D . P A 1
F2 F 0.9220(9) 0.4026(8) 0.4864(5) 0.129(5) Uani 0.653(4) 1 d D . P A 1
F3 F 0.8666(14) 0.4892(6) 0.5360(8) 0.176(7) Uani 0.653(4) 1 d D . P A 1
F1' F 0.879(2) 0.3733(9) 0.5107(9) 0.147(5) Uani 0.347(4) 1 d D . P A 2
F2' F 0.9177(16) 0.4530(17) 0.4939(11) 0.129(5) Uani 0.347(4) 1 d D U P A 2
F3' F 0.837(3) 0.4641(15) 0.5603(8) 0.176(7) Uani 0.347(4) 1 d D . P A 2
F4 F 0.3523(6) 0.4202(4) 0.4507(3) 0.123(3) Uani 1 1 d . . . . .
F5 F 0.4504(6) 0.4559(3) 0.5307(2) 0.115(2) Uani 1 1 d . . . . .
F6 F 0.3827(6) 0.3554(4) 0.4871(3) 0.123(3) Uani 1 1 d . . . . .
Mo7 Mo 0.45015(5) 0.28422(3) 0.74380(3) 0.04487(15) Uani 1 1 d . . . . .
Mo8 Mo 0.23595(6) 0.18493(3) 0.74247(3) 0.05082(17) Uani 1 1 d . . . . .
Mo9 Mo 0.29200(5) 0.24822(3) 0.87346(3) 0.04448(15) Uani 1 1 d . . . . .
Mo10 Mo 0.48176(6) 0.18976(3) 0.80455(3) 0.04860(17) Uani 1 1 d . . . . .
Mo11 Mo 0.50891(5) 0.34665(3) 0.87366(2) 0.03747(13) Uani 1 1 d . . . . .
Mo12 Mo 0.25825(5) 0.33932(3) 0.80702(2) 0.03737(13) Uani 1 1 d . . . . .
O17 O 0.3689(3) 0.26352(19) 0.80272(17) 0.0335(9) Uani 1 1 d . . . . .
O18 O 0.2406(5) 0.2357(3) 0.9220(2) 0.0650(16) Uani 1 1 d . . . . .
O19 O 0.5683(5) 0.1382(3) 0.8049(3) 0.0676(16) Uani 1 1 d . . . . .
O20 O 0.6028(4) 0.4069(2) 0.9241(2) 0.0480(12) Uani 1 1 d . . . . .
O21 O 0.1745(4) 0.3930(2) 0.8109(2) 0.0492(12) Uani 1 1 d . . . . .
O22 O 0.5268(4) 0.2205(2) 0.7539(2) 0.0534(13) Uani 1 1 d . . . . .
O23 O 0.5446(4) 0.3502(2) 0.81140(18) 0.0408(11) Uani 1 1 d . . . . .
O24 O 0.3399(4) 0.3422(2) 0.75656(18) 0.0431(11) Uani 1 1 d . . . . .
O25 O 0.2002(4) 0.1839(2) 0.8091(2) 0.0492(12) Uani 1 1 d . . . . .
O26 O 0.4022(4) 0.1921(2) 0.8584(2) 0.0465(12) Uani 1 1 d . . . . .
O27 O 0.4203(4) 0.3153(2) 0.91290(18) 0.0400(10) Uani 1 1 d . . . . .
O28 O 0.2181(3) 0.3087(2) 0.86132(18) 0.0397(10) Uani 1 1 d . . . . .
O29 O 0.3555(4) 0.1382(2) 0.7519(2) 0.0517(13) Uani 1 1 d . . . . .
O30 O 0.5710(4) 0.2725(2) 0.8590(2) 0.0465(12) Uani 1 1 d . . . . .
O31 O 0.3872(3) 0.38843(19) 0.86308(17) 0.0340(9) Uani 1 1 d . . . . .
O32 O 0.1663(4) 0.2598(2) 0.7564(2) 0.0491(12) Uani 1 1 d . . . . .
N4 N 0.3209(5) 0.2135(3) 0.6965(2) 0.0514(15) Uani 1 1 d . U . . .
N5 N 0.5080(6) 0.2983(3) 0.6955(3) 0.0639(19) Uani 1 1 d D . . . .
N6 N 0.1333(6) 0.1251(3) 0.6937(3) 0.076(2) Uani 1 1 d D U . . .
C21 C 0.3000(7) 0.1895(4) 0.6405(3) 0.0583(19) Uani 1 1 d . U . . .
C22 C 0.2461(7) 0.2216(4) 0.6139(3) 0.061(2) Uani 1 1 d . . . . .
H22 H 0.221336 0.259846 0.633384 0.073 Uiso 1 1 calc R U . . .
C23 C 0.2295(9) 0.1966(5) 0.5587(4) 0.080(3) Uani 1 1 d . U . . .
C24 C 0.2654(12) 0.1410(5) 0.5299(4) 0.105(4) Uani 1 1 d . . . . .
H24 H 0.255311 0.124834 0.492027 0.126 Uiso 1 1 calc R U . . .
C25 C 0.3158(13) 0.1098(6) 0.5572(5) 0.112(5) Uani 1 1 d . . . . .
C26 C 0.3328(10) 0.1319(5) 0.6114(4) 0.094(4) Uani 1 1 d . . . . .
H26 H 0.366191 0.108671 0.629146 0.113 Uiso 1 1 calc R U . . .
C27 C 0.1743(10) 0.2322(5) 0.5319(4) 0.114(3) Uani 1 1 d D U . . .
C28 C 0.3841(13) 0.0571(8) 0.5275(5) 0.096(5) Uani 0.653(4) 1 d D U P A 1
C29 C 0.5723(9) 0.3102(6) 0.6600(5) 0.051(3) Uani 0.653(4) 1 d D . P A 1
H29 H 0.649997 0.333036 0.679704 0.061 Uiso 0.653(4) 1 calc R U P A 1
C30 C 0.572(3) 0.2467(9) 0.6129(9) 0.077(4) Uani 0.653(4) 1 d D . P A 1
H30A H 0.608314 0.218699 0.626754 0.093 Uiso 0.653(4) 1 calc R U P A 1
H30B H 0.494461 0.224654 0.594936 0.093 Uiso 0.653(4) 1 calc R U P A 1
C31 C 0.6332(13) 0.2563(9) 0.5717(8) 0.078(5) Uani 0.653(4) 1 d D . P A 1
H31A H 0.630827 0.214370 0.541718 0.094 Uiso 0.653(4) 1 calc R U P A 1
H31B H 0.712029 0.277064 0.588609 0.094 Uiso 0.653(4) 1 calc R U P A 1
C32 C 0.5733(14) 0.2993(6) 0.5511(5) 0.073(4) Uani 0.653(4) 1 d D . P A 1
H32A H 0.612735 0.307904 0.525363 0.087 Uiso 0.653(4) 1 calc R U P A 1
H32B H 0.496869 0.275934 0.531428 0.087 Uiso 0.653(4) 1 calc R U P A 1
C33 C 0.5669(13) 0.3632(6) 0.5954(5) 0.067(5) Uani 0.653(4) 1 d D . P A 1
H33A H 0.523208 0.387376 0.580005 0.081 Uiso 0.653(4) 1 calc R U P A 1
H33B H 0.642731 0.389239 0.612657 0.081 Uiso 0.653(4) 1 calc R U P A 1
C34 C 0.5118(10) 0.3512(5) 0.6373(4) 0.051(3) Uani 0.653(4) 1 d D . P A 1
H34A H 0.433483 0.329101 0.620734 0.061 Uiso 0.653(4) 1 calc R U P A 1
H34B H 0.511811 0.392923 0.666997 0.061 Uiso 0.653(4) 1 calc R U P A 1
C35 C 0.0528(12) 0.0691(5) 0.6578(5) 0.078(4) Uani 0.653(4) 1 d D U P A 1
H35 H -0.003888 0.058120 0.676572 0.094 Uiso 0.653(4) 1 calc R U P A 1
C36 C 0.1118(13) 0.0123(7) 0.6331(6) 0.096(4) Uani 0.653(4) 1 d D U P A 1
H36A H 0.147119 -0.000264 0.660941 0.115 Uiso 0.653(4) 1 calc R U P A 1
H36B H 0.169645 0.023811 0.615626 0.115 Uiso 0.653(4) 1 calc R U P A 1
C37 C 0.0168(17) -0.0437(8) 0.5906(8) 0.124(5) Uani 0.653(4) 1 d D U P A 1
H37A H 0.048769 -0.081592 0.571436 0.149 Uiso 0.653(4) 1 calc R U P A 1
H37B H -0.037952 -0.056522 0.608923 0.149 Uiso 0.653(4) 1 calc R U P A 1
C38 C -0.0390(19) -0.0213(9) 0.5518(8) 0.142(7) Uani 0.653(4) 1 d D U P A 1
H38A H -0.101101 -0.056153 0.526605 0.171 Uiso 0.653(4) 1 calc R U P A 1
H38B H 0.014901 -0.014534 0.530710 0.171 Uiso 0.653(4) 1 calc R U P A 1
C39 C -0.0839(17) 0.0386(10) 0.5749(8) 0.153(8) Uani 0.653(4) 1 d D U P A 1
H39A H -0.148189 0.030055 0.590122 0.184 Uiso 0.653(4) 1 calc R U P A 1
H39B H -0.110551 0.051673 0.546058 0.184 Uiso 0.653(4) 1 calc R U P A 1
C40 C 0.0026(14) 0.0926(7) 0.6182(6) 0.093(4) Uani 0.653(4) 1 d D U P A 1
H40A H 0.061065 0.106664 0.602222 0.112 Uiso 0.653(4) 1 calc R U P A 1
H40B H -0.032013 0.129643 0.636285 0.112 Uiso 0.653(4) 1 calc R U P A 1
C28' C 0.320(2) 0.0437(15) 0.5227(11) 0.096(5) Uani 0.347(4) 1 d D . P A 2
C29' C 0.5163(19) 0.3008(11) 0.6453(6) 0.051(3) Uani 0.347(4) 1 d D . P A 2
H29' H 0.441972 0.300963 0.625548 0.061 Uiso 0.347(4) 1 calc R U P A 2
C30' C 0.561(6) 0.242(2) 0.6127(18) 0.077(4) Uani 0.347(4) 1 d D . P A 2
H30C H 0.633939 0.241094 0.632811 0.093 Uiso 0.347(4) 1 calc R U P A 2
H30D H 0.508749 0.201831 0.604640 0.093 Uiso 0.347(4) 1 calc R U P A 2
C31' C 0.575(3) 0.2479(16) 0.5610(16) 0.078(5) Uani 0.347(4) 1 d D . P A 2
H31C H 0.503310 0.253093 0.543320 0.094 Uiso 0.347(4) 1 calc R U P A 2
H31D H 0.594597 0.208244 0.536095 0.094 Uiso 0.347(4) 1 calc R U P A 2
C32' C 0.665(2) 0.3058(11) 0.5728(10) 0.073(4) Uani 0.347(4) 1 d D . P A 2
H32C H 0.736816 0.301476 0.591333 0.087 Uiso 0.347(4) 1 calc R U P A 2
H32D H 0.676135 0.307916 0.538940 0.087 Uiso 0.347(4) 1 calc R U P A 2
C33' C 0.630(3) 0.3667(13) 0.6085(9) 0.067(5) Uani 0.347(4) 1 d D . P A 2
H33C H 0.564779 0.374049 0.587600 0.081 Uiso 0.347(4) 1 calc R U P A 2
H33D H 0.691016 0.403942 0.619633 0.081 Uiso 0.347(4) 1 calc R U P A 2
C34' C 0.599(2) 0.3625(9) 0.6584(7) 0.051(3) Uani 0.347(4) 1 d D . P A 2
H34C H 0.565611 0.399961 0.677292 0.061 Uiso 0.347(4) 1 calc R U P A 2
H34D H 0.667074 0.364478 0.682957 0.061 Uiso 0.347(4) 1 calc R U P A 2
C35' C 0.0425(17) 0.0901(10) 0.6485(7) 0.078(4) Uani 0.347(4) 1 d D . P A 2
H35' H -0.010623 0.120215 0.651442 0.094 Uiso 0.347(4) 1 calc R U P A 2
C36' C -0.023(2) 0.0322(13) 0.6532(12) 0.096(4) Uani 0.347(4) 1 d D . P A 2
H36C H -0.092033 0.013333 0.625212 0.115 Uiso 0.347(4) 1 calc R U P A 2
H36D H -0.042121 0.045579 0.688828 0.115 Uiso 0.347(4) 1 calc R U P A 2
C37' C 0.055(3) -0.0169(14) 0.6457(13) 0.124(5) Uani 0.347(4) 1 d D . P A 2
H37C H 0.123296 0.002769 0.674425 0.149 Uiso 0.347(4) 1 calc R U P A 2
H37D H 0.017353 -0.054731 0.649292 0.149 Uiso 0.347(4) 1 calc R U P A 2
C38' C 0.087(4) -0.0386(15) 0.5919(14) 0.142(7) Uani 0.347(4) 1 d D . P A 2
H38C H 0.143841 -0.065837 0.590577 0.171 Uiso 0.347(4) 1 calc R U P A 2
H38D H 0.021161 -0.064700 0.563199 0.171 Uiso 0.347(4) 1 calc R U P A 2
C39' C 0.133(3) 0.0186(17) 0.5828(16) 0.153(8) Uani 0.347(4) 1 d D . P A 2
H39C H 0.144528 0.003313 0.545554 0.184 Uiso 0.347(4) 1 calc R U P A 2
H39D H 0.207011 0.039198 0.607190 0.184 Uiso 0.347(4) 1 calc R U P A 2
C40' C 0.060(3) 0.0684(14) 0.5916(10) 0.093(4) Uani 0.347(4) 1 d D . P A 2
H40C H -0.011841 0.049762 0.565607 0.112 Uiso 0.347(4) 1 calc R U P A 2
H40D H 0.097022 0.105429 0.586484 0.112 Uiso 0.347(4) 1 calc R U P A 2
F7 F 0.1017(10) 0.2674(6) 0.5551(4) 0.113(3) Uani 0.653(4) 1 d D U P A 1
F8 F 0.2459(12) 0.2808(6) 0.5297(5) 0.140(4) Uani 0.653(4) 1 d D U P A 1
F9 F 0.1214(10) 0.1975(6) 0.4802(4) 0.116(3) Uani 0.653(4) 1 d D . P A 1
F10 F 0.4915(12) 0.0763(7) 0.5302(6) 0.186(6) Uani 0.653(4) 1 d D U P A 1
F11 F 0.3317(13) 0.0238(7) 0.4758(4) 0.144(5) Uani 0.653(4) 1 d D U P A 1
F12 F 0.3923(12) 0.0169(6) 0.5506(5) 0.132(5) Uani 0.653(4) 1 d D U P A 1
F7' F 0.211(2) 0.2960(6) 0.5558(8) 0.113(3) Uani 0.347(4) 1 d D U P A 2
F8' F 0.186(3) 0.2106(15) 0.4807(6) 0.140(4) Uani 0.347(4) 1 d D U P A 2
F9' F 0.0638(12) 0.2226(12) 0.5322(8) 0.116(3) Uani 0.347(4) 1 d D U P A 2
F10' F 0.233(2) 0.0072(14) 0.4818(12) 0.186(6) Uani 0.347(4) 1 d D . P A 2
F11' F 0.397(2) 0.0527(14) 0.4953(10) 0.144(5) Uani 0.347(4) 1 d D . P A 2
F12' F 0.306(2) -0.0024(12) 0.5402(11) 0.132(5) Uani 0.347(4) 1 d D . P A 2
N7 N 0.4504(4) 0.5811(2) 0.9210(2) 0.0321(11) Uani 1 1 d . . . . .
C41 C 0.3326(5) 0.5427(3) 0.9059(2) 0.0333(13) Uani 1 1 d . . . . .
H41A H 0.335576 0.496428 0.890389 0.040 Uiso 1 1 calc R U . . .
H41B H 0.303686 0.552330 0.939045 0.040 Uiso 1 1 calc R U . . .
C42 C 0.2515(6) 0.5552(3) 0.8667(3) 0.0414(15) Uani 1 1 d . . . . .
H42A H 0.259812 0.529595 0.829745 0.050 Uiso 1 1 calc R U . . .
H42B H 0.267996 0.601183 0.873875 0.050 Uiso 1 1 calc R U . . .
C43 C 0.1322(6) 0.5373(3) 0.8714(3) 0.0470(17) Uani 1 1 d . . . . .
H43A H 0.120951 0.494185 0.871466 0.056 Uiso 1 1 calc R U . . .
H43B H 0.120491 0.568392 0.905960 0.056 Uiso 1 1 calc R U . . .
C44 C 0.0475(7) 0.5369(4) 0.8262(3) 0.069(2) Uani 1 1 d . . . . .
H44A H -0.027573 0.525231 0.830924 0.103 Uiso 1 1 calc R U . . .
H44B H 0.057242 0.579764 0.826402 0.103 Uiso 1 1 calc R U . . .
H44C H 0.057702 0.505555 0.791907 0.103 Uiso 1 1 calc R U . . .
C45 C 0.4525(6) 0.6531(3) 0.9486(3) 0.0357(14) Uani 1 1 d . . . . .
H45A H 0.528979 0.674874 0.969294 0.043 Uiso 1 1 calc R U . . .
H45B H 0.435558 0.668946 0.920493 0.043 Uiso 1 1 calc R U . . .
C46 C 0.3732(5) 0.6732(3) 0.9858(2) 0.0342(14) Uani 1 1 d . . . . .
H46A H 0.383900 0.654409 1.012253 0.041 Uiso 1 1 calc R U . . .
H46B H 0.295575 0.656877 0.964984 0.041 Uiso 1 1 calc R U . . .
C47 C 0.3943(5) 0.7468(3) 1.0153(3) 0.0371(14) Uani 1 1 d . . . . .
H47A H 0.466522 0.762314 1.041324 0.045 Uiso 1 1 calc R U . . .
H47B H 0.398263 0.765733 0.989096 0.045 Uiso 1 1 calc R U . . .
C48 C 0.3016(6) 0.7685(3) 1.0448(3) 0.0482(17) Uani 1 1 d . . . . .
H48A H 0.316639 0.815545 1.063230 0.072 Uiso 1 1 calc R U . . .
H48B H 0.230303 0.753727 1.018895 0.072 Uiso 1 1 calc R U . . .
H48C H 0.298470 0.750313 1.071052 0.072 Uiso 1 1 calc R U . . .
C49 C 0.5191(5) 0.5605(3) 0.9598(2) 0.0334(13) Uani 1 1 d . . . . .
H49A H 0.493187 0.576422 0.993956 0.040 Uiso 1 1 calc R U . . .
H49B H 0.503138 0.512949 0.944679 0.040 Uiso 1 1 calc R U . . .
C50 C 0.6429(5) 0.5828(3) 0.9723(3) 0.0403(15) Uani 1 1 d . . . . .
H50A H 0.660860 0.630264 0.986631 0.048 Uiso 1 1 calc R U . . .
H50B H 0.671565 0.564783 0.939022 0.048 Uiso 1 1 calc R U . . .
C51 C 0.6982(5) 0.5612(3) 1.0132(3) 0.0412(15) Uani 1 1 d . . . . .
H51A H 0.678892 0.513801 0.998826 0.049 Uiso 1 1 calc R U . . .
H51B H 0.669240 0.579464 1.046341 0.049 Uiso 1 1 calc R U . . .
C52 C 0.8252(6) 0.5824(4) 1.0269(3) 0.0497(18) Uani 1 1 d . . . . .
H52A H 0.857807 0.567685 1.053356 0.075 Uiso 1 1 calc R U . . .
H52B H 0.854309 0.563784 0.994326 0.075 Uiso 1 1 calc R U . . .
H52C H 0.844662 0.629416 1.041819 0.075 Uiso 1 1 calc R U . . .
C53 C 0.4982(6) 0.5691(3) 0.8713(3) 0.0369(15) Uani 1 1 d . . . . .
H53A H 0.452998 0.584868 0.848251 0.044 Uiso 1 1 calc R U . . .
H53B H 0.574639 0.594761 0.882545 0.044 Uiso 1 1 calc R U . . .
C54 C 0.5021(6) 0.4994(3) 0.8382(3) 0.0445(17) Uani 1 1 d . . . . .
H54A H 0.425375 0.475066 0.820395 0.053 Uiso 1 1 calc R U . . .
H54B H 0.534197 0.480781 0.862329 0.053 Uiso 1 1 calc R U . . .
C55 C 0.5713(6) 0.4920(3) 0.7957(3) 0.0485(18) Uani 1 1 d . . . . .
H55A H 0.551544 0.447164 0.768006 0.058 Uiso 1 1 calc R U . . .
H55B H 0.552869 0.520470 0.778110 0.058 Uiso 1 1 calc R U . . .
C56 C 0.6951(7) 0.5083(4) 0.8192(4) 0.066(2) Uani 1 1 d . . . . .
H56A H 0.735954 0.502919 0.790523 0.099 Uiso 1 1 calc R U . . .
H56B H 0.715418 0.552999 0.846106 0.099 Uiso 1 1 calc R U . . .
H56C H 0.714093 0.479694 0.836002 0.099 Uiso 1 1 calc R U . . .
N8 N 0.3529(4) 0.0426(2) 0.9016(2) 0.0363(12) Uani 1 1 d . . . . .
C57 C 0.3750(5) -0.0025(3) 0.9280(3) 0.0374(14) Uani 1 1 d . . . . .
H57A H 0.426874 0.022642 0.963116 0.045 Uiso 1 1 calc R U . . .
H57B H 0.413242 -0.035040 0.905524 0.045 Uiso 1 1 calc R U . . .
C58 C 0.2733(5) -0.0374(3) 0.9371(3) 0.0394(15) Uani 1 1 d . . . . .
H58A H 0.228822 -0.070284 0.902288 0.047 Uiso 1 1 calc R U . . .
H58B H 0.226198 -0.006397 0.953550 0.047 Uiso 1 1 calc R U . . .
C59 C 0.3094(6) -0.0696(3) 0.9741(3) 0.0403(15) Uani 1 1 d . . . . .
H59A H 0.363339 -0.096779 0.959578 0.048 Uiso 1 1 calc R U . . .
H59B H 0.346902 -0.036216 1.010059 0.048 Uiso 1 1 calc R U . . .
C60 C 0.2107(7) -0.1107(4) 0.9789(3) 0.059(2) Uani 1 1 d . . . . .
H60A H 0.236259 -0.130593 1.002704 0.088 Uiso 1 1 calc R U . . .
H60B H 0.157837 -0.083720 0.993835 0.088 Uiso 1 1 calc R U . . .
H60C H 0.174259 -0.144228 0.943399 0.088 Uiso 1 1 calc R U . . .
C61 C 0.3047(6) 0.0979(3) 0.9370(3) 0.0456(17) Uani 1 1 d . . . . .
H61A H 0.299372 0.128465 0.920192 0.055 Uiso 1 1 calc R U . . .
H61B H 0.228103 0.080619 0.937409 0.055 Uiso 1 1 calc R U . . .
C62 C 0.3675(7) 0.1345(4) 0.9937(3) 0.058(2) Uani 1 1 d . U . . .
H62A H 0.444984 0.151544 0.994102 0.070 Uiso 1 1 calc R U . . .
H62B H 0.369913 0.105315 1.011830 0.070 Uiso 1 1 calc R U . . .
C63 C 0.3130(9) 0.1901(5) 1.0239(4) 0.083(2) Uani 1 1 d . U . . .
H63A H 0.363576 0.218304 1.058778 0.100 Uiso 1 1 calc R U . . .
H63B H 0.301265 0.215790 1.003016 0.100 Uiso 1 1 calc R U . . .
C64 C 0.2043(9) 0.1673(6) 1.0337(5) 0.109(4) Uani 1 1 d . U . . .
H64A H 0.172287 0.204388 1.053141 0.164 Uiso 1 1 calc R U . . .
H64B H 0.153451 0.140037 0.999252 0.164 Uiso 1 1 calc R U . . .
H64C H 0.215747 0.142551 1.055003 0.164 Uiso 1 1 calc R U . . .
C65 C 0.4645(6) 0.0697(3) 0.8936(3) 0.0406(15) Uani 1 1 d . . . . .
H65A H 0.455995 0.107751 0.886397 0.049 Uiso 1 1 calc R U . . .
H65B H 0.520168 0.084477 0.927622 0.049 Uiso 1 1 calc R U . . .
C66 C 0.5097(6) 0.0234(3) 0.8489(3) 0.0404(15) Uani 1 1 d . . . . .
H66A H 0.473314 0.022439 0.814272 0.048 Uiso 1 1 calc R U . . .
H66B H 0.491214 -0.020324 0.847144 0.048 Uiso 1 1 calc R U . . .
C67 C 0.6351(6) 0.0422(3) 0.8569(3) 0.0466(17) Uani 1 1 d . . . . .
H67A H 0.654409 0.087855 0.863248 0.056 Uiso 1 1 calc R U . . .
H67B H 0.671908 0.038013 0.889233 0.056 Uiso 1 1 calc R U . . .
C68 C 0.6784(7) 0.0015(3) 0.8096(3) 0.056(2) Uani 1 1 d . . . . .
H68A H 0.759249 0.015307 0.816569 0.083 Uiso 1 1 calc R U . . .
H68B H 0.660919 -0.043622 0.803633 0.083 Uiso 1 1 calc R U . . .
H68C H 0.643421 0.006218 0.777649 0.083 Uiso 1 1 calc R U . . .
C69 C 0.2694(6) 0.0050(3) 0.8490(3) 0.0475(17) Uani 1 1 d . . . . .
H69A H 0.300262 -0.031489 0.826301 0.057 Uiso 1 1 calc R U . . .
H69B H 0.200787 -0.013116 0.856526 0.057 Uiso 1 1 calc R U . . .
C70 C 0.2392(7) 0.0433(4) 0.8181(3) 0.072(2) Uani 1 1 d D U . . .
H70A H 0.220105 0.083477 0.842594 0.086 Uiso 1 1 calc R U . . .
H70B H 0.305304 0.055456 0.805477 0.086 Uiso 1 1 calc R U . . .
C71 C 0.1447(8) 0.0095(5) 0.7710(4) 0.095(3) Uani 1 1 d D U . . .
H71A H 0.171460 -0.025141 0.743733 0.114 Uiso 1 1 calc R U . . .
H71B H 0.128955 0.040504 0.755650 0.114 Uiso 1 1 calc R U . . .
C72 C 0.0354(8) -0.0201(6) 0.7767(5) 0.108(4) Uani 1 1 d D U . . .
H72A H -0.016484 -0.040103 0.741763 0.161 Uiso 1 1 calc R U . . .
H72B H 0.047062 -0.052814 0.790108 0.161 Uiso 1 1 calc R U . . .
H72C H 0.004266 0.013281 0.802106 0.161 Uiso 1 1 calc R U . . .
N9 N 0.0891(4) 0.2821(3) 0.2213(2) 0.0393(13) Uani 1 1 d D . . . .
C73 C 0.0142(5) 0.2904(3) 0.1765(3) 0.0397(15) Uani 1 1 d . . . . .
H73A H -0.039785 0.249718 0.154698 0.048 Uiso 1 1 calc R U . . .
H73B H -0.028589 0.324042 0.192854 0.048 Uiso 1 1 calc R U . . .
C74 C 0.0756(5) 0.3087(3) 0.1393(3) 0.0426(16) Uani 1 1 d . . . . .
H74A H 0.133598 0.282433 0.130365 0.051 Uiso 1 1 calc R U . . .
H74B H 0.112968 0.354384 0.158050 0.051 Uiso 1 1 calc R U . . .
C75 C -0.0036(6) 0.2981(4) 0.0878(3) 0.0494(18) Uani 1 1 d . . . . .
H75A H -0.066761 0.319946 0.096764 0.059 Uiso 1 1 calc R U . . .
H75B H -0.033684 0.251606 0.066734 0.059 Uiso 1 1 calc R U . . .
C76 C 0.0557(7) 0.3243(4) 0.0539(3) 0.062(2) Uani 1 1 d . . . . .
H76A H 0.003088 0.316916 0.021088 0.093 Uiso 1 1 calc R U . . .
H76B H 0.084501 0.370471 0.074479 0.093 Uiso 1 1 calc R U . . .
H76C H 0.117543 0.302203 0.044482 0.093 Uiso 1 1 calc R U . . .
C77 C 0.1810(5) 0.3397(3) 0.2515(3) 0.0409(15) Uani 1 1 d . . . . .
H77A H 0.223389 0.345453 0.225637 0.049 Uiso 1 1 calc R U . . .
H77B H 0.232336 0.330508 0.277299 0.049 Uiso 1 1 calc R U . . .
C78 C 0.1460(6) 0.4028(4) 0.2821(3) 0.0574(19) Uani 1 1 d D U . . .
H78A H 0.087657 0.410326 0.257902 0.069 Uiso 1 1 calc R U . . .
H78B H 0.114416 0.400453 0.312088 0.069 Uiso 1 1 calc R U . . .
C79 C 0.2448(7) 0.4582(4) 0.3039(4) 0.083(3) Uani 1 1 d D U . . .
H79A H 0.269019 0.463199 0.273133 0.099 Uiso 1 1 calc R U . . .
H79B H 0.219362 0.498039 0.324681 0.099 Uiso 1 1 calc R U . . .
C80 C 0.3443(9) 0.4528(5) 0.3390(4) 0.106(4) Uani 1 1 d D . . . .
H80A H 0.402560 0.490961 0.350695 0.160 Uiso 1 1 calc R U . . .
H80B H 0.322627 0.449345 0.370437 0.160 Uiso 1 1 calc R U . . .
H80C H 0.372452 0.414387 0.318716 0.160 Uiso 1 1 calc R U . . .
C81 C 0.1444(5) 0.2241(3) 0.1971(3) 0.0413(16) Uani 1 1 d . . . . .
H81A H 0.197945 0.234824 0.177328 0.050 Uiso 1 1 calc R U . . .
H81B H 0.187550 0.217495 0.226831 0.050 Uiso 1 1 calc R U . . .
C82 C 0.0676(5) 0.1612(3) 0.1595(3) 0.0495(18) Uani 1 1 d . . . . .
H82A H 0.034374 0.163966 0.125966 0.059 Uiso 1 1 calc R U . . .
H82B H 0.006555 0.152523 0.176464 0.059 Uiso 1 1 calc R U . . .
C83 C 0.1326(6) 0.1070(4) 0.1467(4) 0.060(2) Uani 1 1 d . . . . .
H83A H 0.155138 0.100045 0.179429 0.072 Uiso 1 1 calc R U . . .
H83B H 0.201208 0.119782 0.136110 0.072 Uiso 1 1 calc R U . . .
C84 C 0.0659(7) 0.0437(4) 0.1016(4) 0.073(3) Uani 1 1 d . . . . .
H84A H 0.111523 0.010545 0.095041 0.110 Uiso 1 1 calc R U . . .
H84B H -0.001304 0.030190 0.112166 0.110 Uiso 1 1 calc R U . . .
H84C H 0.044784 0.049935 0.068832 0.110 Uiso 1 1 calc R U . . .
C85 C 0.0209(11) 0.2764(8) 0.2603(5) 0.037(3) Uani 0.653(4) 1 d D U P A 1
H85A H -0.041318 0.239185 0.240514 0.044 Uiso 0.653(4) 1 calc R U P A 1
H85B H -0.011954 0.315316 0.273937 0.044 Uiso 0.653(4) 1 calc R U P A 1
C86 C 0.0822(12) 0.2682(6) 0.3082(5) 0.050(3) Uani 0.653(4) 1 d D U P A 1
H86A H 0.099090 0.224404 0.296110 0.060 Uiso 0.653(4) 1 calc R U P A 1
H86B H 0.153669 0.299376 0.323854 0.060 Uiso 0.653(4) 1 calc R U P A 1
C87 C 0.0139(16) 0.2785(8) 0.3506(6) 0.066(4) Uani 0.653(4) 1 d D U P A 1
H87A H -0.058864 0.248580 0.334614 0.080 Uiso 0.653(4) 1 calc R U P A 1
H87B H -0.000066 0.322915 0.363935 0.080 Uiso 0.653(4) 1 calc R U P A 1
C88 C 0.0738(14) 0.2673(11) 0.3973(6) 0.113(6) Uani 0.653(4) 1 d D U P A 1
H88A H 0.028004 0.274241 0.424241 0.169 Uiso 0.653(4) 1 calc R U P A 1
H88B H 0.086637 0.223103 0.384224 0.169 Uiso 0.653(4) 1 calc R U P A 1
H88C H 0.145365 0.297349 0.413509 0.169 Uiso 0.653(4) 1 calc R U P A 1
C85' C 0.012(2) 0.2600(18) 0.2504(12) 0.037(3) Uani 0.347(4) 1 d D . P A 2
H85C H -0.042907 0.221984 0.223805 0.044 Uiso 0.347(4) 1 calc R U P A 2
H85D H -0.029079 0.294486 0.266797 0.044 Uiso 0.347(4) 1 calc R U P A 2
C86' C 0.069(3) 0.2427(13) 0.2941(10) 0.050(3) Uani 0.347(4) 1 d D . P A 2
H86C H 0.071043 0.196250 0.277619 0.060 Uiso 0.347(4) 1 calc R U P A 2
H86D H 0.147447 0.266171 0.306348 0.060 Uiso 0.347(4) 1 calc R U P A 2
C87' C 0.019(3) 0.2562(15) 0.3433(12) 0.066(4) Uani 0.347(4) 1 d D . P A 2
H87C H 0.055568 0.235694 0.364793 0.080 Uiso 0.347(4) 1 calc R U P A 2
H87D H -0.060840 0.235886 0.331290 0.080 Uiso 0.347(4) 1 calc R U P A 2
C88' C 0.030(3) 0.3279(15) 0.3796(12) 0.113(6) Uani 0.347(4) 1 d D . P A 2
H88D H -0.004724 0.332354 0.410147 0.169 Uiso 0.347(4) 1 calc R U P A 2
H88E H 0.108393 0.348408 0.392655 0.169 Uiso 0.347(4) 1 calc R U P A 2
H88F H -0.008233 0.348600 0.359089 0.169 Uiso 0.347(4) 1 calc R U P A 2
N10 N 0.8667(5) 0.2605(3) 0.7950(3) 0.0635(19) Uani 1 1 d . . . . .
C89 C 0.7716(8) 0.2063(5) 0.7606(4) 0.093(3) Uani 1 1 d . U . . .
H89A H 0.719586 0.221864 0.740004 0.111 Uiso 1 1 calc R U . . .
H89B H 0.731110 0.193785 0.784245 0.111 Uiso 1 1 calc R U . . .
C90 C 0.8049(11) 0.1465(6) 0.7212(5) 0.111(4) Uani 1 1 d . U . . .
H90A H 0.832156 0.156974 0.693308 0.134 Uiso 1 1 calc R U . . .
H90B H 0.867542 0.135974 0.740768 0.134 Uiso 1 1 calc R U . . .
C91 C 0.7145(12) 0.0882(6) 0.6941(6) 0.133(5) Uani 1 1 d D U . . .
H91A H 0.678855 0.079468 0.720746 0.159 Uiso 1 1 calc R U . . .
H91B H 0.744762 0.050143 0.673568 0.159 Uiso 1 1 calc R U . . .
C92 C 0.6323(12) 0.1028(7) 0.6570(6) 0.136(5) Uani 1 1 d D U . . .
H92A H 0.570619 0.065956 0.638005 0.204 Uiso 1 1 calc R U . . .
H92B H 0.603480 0.140645 0.677950 0.204 Uiso 1 1 calc R U . . .
H92C H 0.669027 0.111481 0.631029 0.204 Uiso 1 1 calc R U . . .
C93 C 0.9274(7) 0.2855(5) 0.7613(4) 0.067(2) Uani 1 1 d . . . . .
H93A H 0.990060 0.320668 0.785441 0.081 Uiso 1 1 calc R U . . .
H93B H 0.959437 0.250439 0.737390 0.081 Uiso 1 1 calc R U . . .
C94 C 0.8558(7) 0.3102(5) 0.7270(4) 0.080(3) Uani 1 1 d . . . . .
H94A H 0.814076 0.340411 0.749514 0.096 Uiso 1 1 calc R U . . .
H94B H 0.801134 0.273704 0.698266 0.096 Uiso 1 1 calc R U . . .
C95 C 0.9280(9) 0.3447(5) 0.7017(5) 0.091(3) Uani 1 1 d . . . . .
H95A H 0.880171 0.363915 0.682680 0.109 Uiso 1 1 calc R U . . .
H95B H 0.984515 0.379965 0.730502 0.109 Uiso 1 1 calc R U . . .
C96 C 0.9853(10) 0.3000(7) 0.6631(5) 0.121(5) Uani 1 1 d . . . . .
H96A H 1.029912 0.323815 0.648038 0.181 Uiso 1 1 calc R U . . .
H96B H 1.033960 0.281518 0.681844 0.181 Uiso 1 1 calc R U . . .
H96C H 0.929629 0.265470 0.634027 0.181 Uiso 1 1 calc R U . . .
C97 C 0.8219(6) 0.3144(4) 0.8337(4) 0.060(2) Uani 1 1 d . . . . .
H97A H 0.792298 0.299576 0.858914 0.072 Uiso 1 1 calc R U . . .
H97B H 0.759080 0.323657 0.813144 0.072 Uiso 1 1 calc R U . . .
C98 C 0.9069(7) 0.3764(4) 0.8659(3) 0.064(2) Uani 1 1 d . . . . .
H98A H 0.922930 0.397230 0.842062 0.077 Uiso 1 1 calc R U . . .
H98B H 0.977036 0.366091 0.879740 0.077 Uiso 1 1 calc R U . . .
C99 C 0.8666(7) 0.4236(4) 0.9132(3) 0.064(2) Uani 1 1 d . . . . .
H99A H 0.917569 0.465767 0.928131 0.077 Uiso 1 1 calc R U . . .
H99B H 0.791888 0.429445 0.899830 0.077 Uiso 1 1 calc R U . . .
C100 C 0.8603(7) 0.4018(5) 0.9580(4) 0.067(2) Uani 1 1 d . . . . .
H10C H 0.834139 0.433966 0.986751 0.101 Uiso 1 1 calc R U . . .
H10D H 0.808531 0.360553 0.943822 0.101 Uiso 1 1 calc R U . . .
H10E H 0.934345 0.396913 0.972152 0.101 Uiso 1 1 calc R U . . .
C101 C 0.9508(7) 0.2380(5) 0.8253(4) 0.080(3) Uani 1 1 d . . . . .
H10F H 0.983201 0.205356 0.799178 0.095 Uiso 1 1 calc R U . . .
H10G H 1.011761 0.274796 0.848315 0.095 Uiso 1 1 calc R U . . .
C102 C 0.9042(9) 0.2098(6) 0.8594(5) 0.100(4) Uani 1 1 d D U . . .
H10H H 0.827951 0.185220 0.840825 0.120 Uiso 1 1 calc R U . . .
H10I H 0.899247 0.244994 0.893465 0.120 Uiso 1 1 calc R U . . .
C103 C 0.9729(11) 0.1665(6) 0.8718(5) 0.118(4) Uani 1 1 d D U . . .
H10J H 1.051559 0.189059 0.883904 0.142 Uiso 1 1 calc R U . . .
H10K H 0.967158 0.128102 0.838028 0.142 Uiso 1 1 calc R U . . .
C104 C 0.9447(8) 0.1440(5) 0.9132(4) 0.089(3) Uani 1 1 d D . . . .
H10L H 0.995332 0.116082 0.917722 0.134 Uiso 1 1 calc R U . . .
H10M H 0.952615 0.181265 0.947434 0.134 Uiso 1 1 calc R U . . .
H10N H 0.867887 0.120072 0.901380 0.134 Uiso 1 1 calc R U . . .
O1S O 0.6957(8) 0.1169(4) 0.3836(4) 0.120(3) Uani 1 1 d D U . . .
C1S C 0.7947(15) 0.2180(8) 0.4488(6) 0.179(7) Uani 1 1 d D U . . .
H1SA H 0.858045 0.252146 0.456117 0.268 Uiso 1 1 calc R U . . .
H1SB H 0.813364 0.194232 0.470342 0.268 Uiso 1 1 calc R U . . .
H1SC H 0.729816 0.237010 0.458134 0.268 Uiso 1 1 calc R U . . .
C2S C 0.7681(12) 0.1722(6) 0.3894(5) 0.133(5) Uani 1 1 d D U . . .
H2SA H 0.731861 0.192620 0.367684 0.160 Uiso 1 1 calc R U . . .
H2SB H 0.837079 0.160849 0.377381 0.160 Uiso 1 1 calc R U . . .
C3S C 0.6640(12) 0.0756(6) 0.3291(4) 0.124(5) Uani 1 1 d D U . . .
H3SA H 0.730637 0.064706 0.314340 0.149 Uiso 1 1 calc R U . . .
H3SB H 0.623701 0.096743 0.309202 0.149 Uiso 1 1 calc R U . . .
C4S C 0.5896(13) 0.0154(7) 0.3230(7) 0.159(6) Uani 1 1 d D U . . .
H4SA H 0.568128 -0.014616 0.285037 0.239 Uiso 1 1 calc R U . . .
H4SB H 0.522768 0.026525 0.336630 0.239 Uiso 1 1 calc R U . . .
H4SC H 0.629623 -0.004637 0.343425 0.239 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 N2 1.723(6) . ?
Mo1 O8 1.954(4) . ?
Mo1 O6 1.975(4) . ?
Mo1 N1 1.995(5) . ?
Mo1 O7 2.022(4) . ?
Mo1 O1 2.220(4) . ?
Mo2 N3 1.709(5) . ?
Mo2 O13 1.902(4) . ?
Mo2 O9 1.960(5) . ?
Mo2 O16 2.023(4) . ?
Mo2 N1 2.059(5) . ?
Mo2 O1 2.211(4) . ?
Mo3 O2 1.691(5) . ?
Mo3 O10 1.900(4) . ?
Mo3 O11 1.903(4) . ?
Mo3 O9 1.904(4) . ?
Mo3 O12 1.939(4) . ?
Mo3 O1 2.423(4) . ?
Mo4 O3 1.684(4) . ?
Mo4 O14 1.864(4) . ?
Mo4 O6 1.884(4) . ?
Mo4 O10 1.958(4) . ?
Mo4 O13 1.964(4) . ?
Mo4 O1 2.331(4) . ?
Mo5 O4 1.691(4) . ?
Mo5 O15 1.852(4) . ?
Mo5 O7 1.860(4) . ?
Mo5 O11 1.960(4) . ?
Mo5 O14 1.990(4) . ?
Mo5 O1 2.435(4) . ?
Mo6 O5 1.691(4) . ?
Mo6 O16 1.840(4) . ?
Mo6 O8 1.902(4) . ?
Mo6 O12 1.929(4) . ?
Mo6 O15 2.030(4) . ?
Mo6 O1 2.329(4) . ?
N1 C1 1.407(8) . ?
N2 C9 1.443(9) . ?
N3 C15 1.446(8) . ?
C1 C6 1.395(9) . ?
C1 C2 1.399(10) . ?
C2 C3 1.383(11) . ?
C3 C4 1.381(13) . ?
C3 C7 1.468(14) . ?
C4 C5 1.356(13) . ?
C5 C6 1.380(10) . ?
C5 C8 1.513(13) . ?
C7 F2' 1.343(10) . ?
C7 F1 1.344(9) . ?
C7 F3' 1.347(10) . ?
C7 F2 1.350(9) . ?
C7 F1' 1.351(10) . ?
C7 F3 1.354(9) . ?
C8 F5 1.327(11) . ?
C8 F4 1.336(13) . ?
C8 F6 1.344(12) . ?
C9 C14 1.509(10) . ?
C9 C10 1.542(10) . ?
C10 C11 1.526(12) . ?
C11 C12 1.504(11) . ?
C12 C13 1.515(10) . ?
C13 C14 1.510(11) . ?
C15 C16 1.523(12) . ?
C15 C20 1.543(12) . ?
C16 C17 1.499(12) . ?
C17 C18 1.526(14) . ?
C18 C19 1.508(8) . ?
C19 C20 1.497(8) . ?
Mo7 N5 1.732(5) . ?
Mo7 O22 1.928(5) . ?
Mo7 O23 1.971(5) . ?
Mo7 O24 1.995(4) . ?
Mo7 N4 2.006(7) . ?
Mo7 O17 2.218(4) . ?
Mo8 N6 1.721(7) . ?
Mo8 O32 1.950(5) . ?
Mo8 O29 1.976(5) . ?
Mo8 O25 1.976(5) . ?
Mo8 N4 2.020(6) . ?
Mo8 O17 2.211(4) . ?
Mo9 O18 1.681(5) . ?
Mo9 O28 1.865(4) . ?
Mo9 O25 1.896(5) . ?
Mo9 O27 1.921(5) . ?
Mo9 O26 1.968(5) . ?
Mo9 O17 2.433(4) . ?
Mo10 O19 1.695(5) . ?
Mo10 O29 1.874(5) . ?
Mo10 O26 1.898(5) . ?
Mo10 O22 1.930(5) . ?
Mo10 O30 1.972(5) . ?
Mo10 O17 2.337(4) . ?
Mo11 O20 1.688(5) . ?
Mo11 O23 1.878(4) . ?
Mo11 O30 1.881(4) . ?
Mo11 O27 1.927(4) . ?
Mo11 O31 1.929(4) . ?
Mo11 O17 2.407(4) . ?
Mo12 O21 1.689(4) . ?
Mo12 O24 1.863(4) . ?
Mo12 O32 1.908(5) . ?
Mo12 O31 1.925(4) . ?
Mo12 O28 2.003(4) . ?
Mo12 O17 2.324(4) . ?
N4 C21 1.400(10) . ?
N5 C29' 1.436(10) . ?
N5 C29 1.441(8) . ?
N6 C35 1.430(9) . ?
N6 C35' 1.436(10) . ?
C21 C22 1.393(11) . ?
C21 C26 1.402(11) . ?
C22 C23 1.382(11) . ?
C23 C24 1.383(14) . ?
C23 C27 1.468(15) . ?
C24 C25 1.371(15) . ?
C25 C26 1.358(14) . ?
C25 C28' 1.46(3) . ?
C25 C28 1.59(2) . ?
C27 F7' 1.341(10) . ?
C27 F8' 1.348(10) . ?
C27 F7 1.348(9) . ?
C27 F9 1.351(9) . ?
C27 F9' 1.363(10) . ?
C27 F8 1.374(9) . ?
C28 F12 1.326(9) . ?
C28 F10 1.335(9) . ?
C28 F11 1.345(9) . ?
C29 C30 1.531(10) . ?
C29 C34 1.534(9) . ?
C30 C31 1.531(10) . ?
C31 C32 1.538(9) . ?
C32 C33 1.523(9) . ?
C33 C34 1.531(9) . ?
C35 C40 1.498(15) . ?
C35 C36 1.544(16) . ?
C36 C37 1.574(16) . ?
C37 C38 1.486(18) . ?
C38 C39 1.490(17) . ?
C39 C40 1.505(17) . ?
C28' F12' 1.339(10) . ?
C28' F10' 1.351(10) . ?
C28' F11' 1.352(10) . ?
C29' C34' 1.529(10) . ?
C29' C30' 1.531(10) . ?
C30' C31' 1.530(10) . ?
C31' C32' 1.532(10) . ?
C32' C33' 1.528(10) . ?
C33' C34' 1.529(10) . ?
C35' C40' 1.518(18) . ?
C35' C36' 1.541(18) . ?
C36' C37' 1.544(19) . ?
C37' C38' 1.51(2) . ?
C38' C39' 1.51(2) . ?
C39' C40' 1.51(2) . ?
N7 C41 1.520(8) . ?
N7 C53 1.522(7) . ?
N7 C45 1.528(7) . ?
N7 C49 1.529(7) . ?
C41 C42 1.506(9) . ?
C42 C43 1.525(9) . ?
C43 C44 1.509(10) . ?
C45 C46 1.509(8) . ?
C46 C47 1.537(8) . ?
C47 C48 1.526(9) . ?
C49 C50 1.502(8) . ?
C50 C51 1.520(9) . ?
C51 C52 1.535(9) . ?
C53 C54 1.517(8) . ?
C54 C55 1.528(8) . ?
C55 C56 1.514(11) . ?
N8 C69 1.515(9) . ?
N8 C57 1.519(7) . ?
N8 C61 1.521(8) . ?
N8 C65 1.532(8) . ?
C57 C58 1.523(8) . ?
C58 C59 1.534(8) . ?
C59 C60 1.513(9) . ?
C61 C62 1.493(10) . ?
C62 C63 1.526(11) . ?
C63 C64 1.488(15) . ?
C65 C66 1.516(9) . ?
C66 C67 1.521(9) . ?
C67 C68 1.502(9) . ?
C69 C70 1.499(10) . ?
C70 C71 1.489(8) . ?
C71 C72 1.505(8) . ?
N9 C77 1.500(8) . ?
N9 C85' 1.502(10) . ?
N9 C85 1.504(8) . ?
N9 C73 1.530(8) . ?
N9 C81 1.535(8) . ?
C73 C74 1.524(8) . ?
C74 C75 1.525(10) . ?
C75 C76 1.529(9) . ?
C77 C78 1.521(9) . ?
C78 C79 1.517(8) . ?
C79 C80 1.504(8) . ?
C81 C82 1.511(9) . ?
C82 C83 1.521(10) . ?
C83 C84 1.533(11) . ?
C85 C86 1.522(8) . ?
C86 C87 1.511(9) . ?
C87 C88 1.525(10) . ?
C85' C86' 1.527(10) . ?
C86' C87' 1.522(10) . ?
C87' C88' 1.537(10) . ?
N10 C89 1.498(11) . ?
N10 C101 1.508(11) . ?
N10 C97 1.514(10) . ?
N10 C93 1.521(10) . ?
C89 C90 1.533(14) . ?
C90 C91 1.493(16) . ?
C91 C92 1.502(9) . ?
C93 C94 1.521(12) . ?
C94 C95 1.548(13) . ?
C95 C96 1.498(15) . ?
C97 C98 1.521(11) . ?
C98 C99 1.533(12) . ?
C99 C100 1.522(11) . ?
C101 C102 1.490(12) . ?
C102 C103 1.490(8) . ?
C103 C104 1.504(8) . ?
O1S C3S 1.397(8) . ?
O1S C2S 1.411(9) . ?
C1S C2S 1.526(9) . ?
C3S C4S 1.509(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
N2 Mo1 O8 104.6(2) . . ?
N2 Mo1 O6 100.4(2) . . ?
O8 Mo1 O6 154.60(17) . . ?
N2 Mo1 N1 100.5(2) . . ?
O8 Mo1 N1 89.81(18) . . ?
O6 Mo1 N1 89.48(19) . . ?
N2 Mo1 O7 100.9(2) . . ?
O8 Mo1 O7 85.55(16) . . ?
O6 Mo1 O7 85.93(16) . . ?
N1 Mo1 O7 158.63(19) . . ?
N2 Mo1 O1 177.9(2) . . ?
O8 Mo1 O1 77.38(16) . . ?
O6 Mo1 O1 77.51(15) . . ?
N1 Mo1 O1 79.90(18) . . ?
O7 Mo1 O1 78.73(15) . . ?
N3 Mo2 O13 104.6(2) . . ?
N3 Mo2 O9 100.8(2) . . ?
O13 Mo2 O9 91.50(19) . . ?
N3 Mo2 O16 99.9(2) . . ?
O13 Mo2 O16 155.40(17) . . ?
O9 Mo2 O16 85.41(18) . . ?
N3 Mo2 N1 100.3(2) . . ?
O13 Mo2 N1 89.6(2) . . ?
O9 Mo2 N1 157.82(18) . . ?
O16 Mo2 N1 84.40(19) . . ?
N3 Mo2 O1 176.2(2) . . ?
O13 Mo2 O1 79.05(15) . . ?
O9 Mo2 O1 79.69(15) . . ?
O16 Mo2 O1 76.38(15) . . ?
N1 Mo2 O1 78.78(17) . . ?
O2 Mo3 O10 105.9(2) . . ?
O2 Mo3 O11 103.5(2) . . ?
O10 Mo3 O11 87.77(17) . . ?
O2 Mo3 O9 103.5(2) . . ?
O10 Mo3 O9 87.02(18) . . ?
O11 Mo3 O9 152.92(19) . . ?
O2 Mo3 O12 103.4(2) . . ?
O10 Mo3 O12 150.72(18) . . ?
O11 Mo3 O12 86.15(17) . . ?
O9 Mo3 O12 85.52(18) . . ?
O2 Mo3 O1 177.86(19) . . ?
O10 Mo3 O1 75.97(15) . . ?
O11 Mo3 O1 77.49(15) . . ?
O9 Mo3 O1 75.46(15) . . ?
O12 Mo3 O1 74.76(15) . . ?
O3 Mo4 O14 103.92(19) . . ?
O3 Mo4 O6 104.4(2) . . ?
O14 Mo4 O6 90.45(18) . . ?
O3 Mo4 O10 101.7(2) . . ?
O14 Mo4 O10 87.21(18) . . ?
O6 Mo4 O10 153.55(17) . . ?
O3 Mo4 O13 102.69(19) . . ?
O14 Mo4 O13 153.11(17) . . ?
O6 Mo4 O13 86.64(18) . . ?
O10 Mo4 O13 83.71(18) . . ?
O3 Mo4 O1 177.43(17) . . ?
O14 Mo4 O1 78.42(15) . . ?
O6 Mo4 O1 76.50(15) . . ?
O10 Mo4 O1 77.21(15) . . ?
O13 Mo4 O1 74.91(15) . . ?
O4 Mo5 O15 106.08(19) . . ?
O4 Mo5 O7 104.5(2) . . ?
O15 Mo5 O7 91.71(18) . . ?
O4 Mo5 O11 102.4(2) . . ?
O15 Mo5 O11 87.85(18) . . ?
O7 Mo5 O11 152.05(16) . . ?
O4 Mo5 O14 102.64(18) . . ?
O15 Mo5 O14 150.85(16) . . ?
O7 Mo5 O14 85.87(17) . . ?
O11 Mo5 O14 81.15(17) . . ?
O4 Mo5 O1 176.16(17) . . ?
O15 Mo5 O1 77.53(15) . . ?
O7 Mo5 O1 76.43(15) . . ?
O11 Mo5 O1 76.19(15) . . ?
O14 Mo5 O1 73.66(14) . . ?
O5 Mo6 O16 105.9(2) . . ?
O5 Mo6 O8 103.5(2) . . ?
O16 Mo6 O8 91.58(18) . . ?
O5 Mo6 O12 103.1(2) . . ?
O16 Mo6 O12 89.96(19) . . ?
O8 Mo6 O12 151.77(17) . . ?
O5 Mo6 O15 100.15(19) . . ?
O16 Mo6 O15 153.85(17) . . ?
O8 Mo6 O15 83.89(17) . . ?
O12 Mo6 O15 82.42(17) . . ?
O5 Mo6 O1 177.04(18) . . ?
O16 Mo6 O1 76.96(16) . . ?
O8 Mo6 O1 75.67(16) . . ?
O12 Mo6 O1 77.24(15) . . ?
O15 Mo6 O1 76.96(14) . . ?
Mo2 O1 Mo1 94.47(15) . . ?
Mo2 O1 Mo6 91.66(13) . . ?
Mo1 O1 Mo6 91.43(14) . . ?
Mo2 O1 Mo4 91.43(13) . . ?
Mo1 O1 Mo4 91.13(13) . . ?
Mo6 O1 Mo4 175.83(19) . . ?
Mo2 O1 Mo3 89.37(13) . . ?
Mo1 O1 Mo3 176.12(18) . . ?
Mo6 O1 Mo3 89.01(12) . . ?
Mo4 O1 Mo3 88.21(13) . . ?
Mo2 O1 Mo5 176.1(2) . . ?
Mo1 O1 Mo5 89.43(13) . . ?
Mo6 O1 Mo5 88.19(12) . . ?
Mo4 O1 Mo5 88.54(12) . . ?
Mo3 O1 Mo5 86.73(12) . . ?
Mo4 O6 Mo1 114.73(19) . . ?
Mo5 O7 Mo1 115.23(19) . . ?
Mo6 O8 Mo1 115.3(2) . . ?
Mo3 O9 Mo2 115.2(2) . . ?
Mo3 O10 Mo4 118.1(2) . . ?
Mo3 O11 Mo5 119.5(2) . . ?
Mo6 O12 Mo3 119.0(2) . . ?
Mo2 O13 Mo4 114.54(19) . . ?
Mo4 O14 Mo5 119.34(19) . . ?
Mo5 O15 Mo6 117.31(19) . . ?
Mo6 O16 Mo2 114.9(2) . . ?
C1 N1 Mo1 127.5(4) . . ?
C1 N1 Mo2 125.8(4) . . ?
Mo1 N1 Mo2 106.7(2) . . ?
C9 N2 Mo1 172.4(5) . . ?
C15 N3 Mo2 168.3(5) . . ?
C6 C1 C2 118.5(7) . . ?
C6 C1 N1 120.2(7) . . ?
C2 C1 N1 121.3(6) . . ?
C3 C2 C1 119.6(8) . . ?
C4 C3 C2 120.9(9) . . ?
C4 C3 C7 119.3(9) . . ?
C2 C3 C7 119.8(9) . . ?
C5 C4 C3 119.5(8) . . ?
C4 C5 C6 121.1(8) . . ?
C4 C5 C8 120.0(8) . . ?
C6 C5 C8 118.8(9) . . ?
C5 C6 C1 120.3(8) . . ?
F2' C7 F3' 107(2) . . ?
F1 C7 F2 101.7(12) . . ?
F2' C7 F1' 101.9(19) . . ?
F3' C7 F1' 108(2) . . ?
F1 C7 F3 103.7(13) . . ?
F2 C7 F3 108.1(13) . . ?
F2' C7 C3 115.1(13) . . ?
F1 C7 C3 114.1(10) . . ?
F3' C7 C3 114.2(18) . . ?
F2 C7 C3 114.8(10) . . ?
F1' C7 C3 109.8(13) . . ?
F3 C7 C3 113.2(11) . . ?
F5 C8 F4 107.5(10) . . ?
F5 C8 F6 106.5(8) . . ?
F4 C8 F6 106.6(11) . . ?
F5 C8 C5 112.6(10) . . ?
F4 C8 C5 112.3(8) . . ?
F6 C8 C5 111.0(9) . . ?
N2 C9 C14 110.0(6) . . ?
N2 C9 C10 109.5(6) . . ?
C14 C9 C10 112.3(7) . . ?
C11 C10 C9 110.6(7) . . ?
C12 C11 C10 112.0(7) . . ?
C11 C12 C13 110.8(7) . . ?
C14 C13 C12 112.3(7) . . ?
C9 C14 C13 111.4(7) . . ?
N3 C15 C16 108.0(7) . . ?
N3 C15 C20 109.3(6) . . ?
C16 C15 C20 110.3(7) . . ?
C17 C16 C15 111.3(9) . . ?
C16 C17 C18 109.8(9) . . ?
C19 C18 C17 112.7(9) . . ?
C20 C19 C18 110.3(8) . . ?
C19 C20 C15 113.0(7) . . ?
N5 Mo7 O22 102.9(3) . . ?
N5 Mo7 O23 102.8(3) . . ?
O22 Mo7 O23 89.4(2) . . ?
N5 Mo7 O24 102.1(3) . . ?
O22 Mo7 O24 154.95(18) . . ?
O23 Mo7 O24 85.90(19) . . ?
N5 Mo7 N4 99.8(3) . . ?
O22 Mo7 N4 88.7(2) . . ?
O23 Mo7 N4 157.1(2) . . ?
O24 Mo7 N4 86.1(2) . . ?
N5 Mo7 O17 177.3(3) . . ?
O22 Mo7 O17 77.81(17) . . ?
O23 Mo7 O17 79.75(16) . . ?
O24 Mo7 O17 77.14(16) . . ?
N4 Mo7 O17 77.5(2) . . ?
N6 Mo8 O32 101.4(3) . . ?
N6 Mo8 O29 102.8(3) . . ?
O32 Mo8 O29 155.8(2) . . ?
N6 Mo8 O25 102.4(3) . . ?
O32 Mo8 O25 87.8(2) . . ?
O29 Mo8 O25 87.0(2) . . ?
N6 Mo8 N4 100.4(3) . . ?
O32 Mo8 N4 88.0(2) . . ?
O29 Mo8 N4 87.8(2) . . ?
O25 Mo8 N4 157.2(2) . . ?
N6 Mo8 O17 177.6(3) . . ?
O32 Mo8 O17 77.76(18) . . ?
O29 Mo8 O17 78.04(18) . . ?
O25 Mo8 O17 79.84(17) . . ?
N4 Mo8 O17 77.4(2) . . ?
O18 Mo9 O28 105.4(2) . . ?
O18 Mo9 O25 103.8(2) . . ?
O28 Mo9 O25 88.6(2) . . ?
O18 Mo9 O27 103.0(2) . . ?
O28 Mo9 O27 88.79(19) . . ?
O25 Mo9 O27 152.80(19) . . ?
O18 Mo9 O26 103.6(2) . . ?
O28 Mo9 O26 151.01(18) . . ?
O25 Mo9 O26 85.2(2) . . ?
O27 Mo9 O26 84.08(19) . . ?
O18 Mo9 O17 178.3(2) . . ?
O28 Mo9 O17 76.26(16) . . ?
O25 Mo9 O17 75.79(17) . . ?
O27 Mo9 O17 77.29(16) . . ?
O26 Mo9 O17 74.76(16) . . ?
O19 Mo10 O29 104.4(3) . . ?
O19 Mo10 O26 104.0(2) . . ?
O29 Mo10 O26 89.5(2) . . ?
O19 Mo10 O22 102.7(2) . . ?
O29 Mo10 O22 88.6(2) . . ?
O26 Mo10 O22 152.86(18) . . ?
O19 Mo10 O30 102.1(3) . . ?
O29 Mo10 O30 153.48(18) . . ?
O26 Mo10 O30 85.3(2) . . ?
O22 Mo10 O30 84.4(2) . . ?
O19 Mo10 O17 177.2(2) . . ?
O29 Mo10 O17 76.84(17) . . ?
O26 Mo10 O17 78.37(16) . . ?
O22 Mo10 O17 74.84(16) . . ?
O30 Mo10 O17 76.63(16) . . ?
O20 Mo11 O23 104.0(2) . . ?
O20 Mo11 O30 105.9(2) . . ?
O23 Mo11 O30 89.2(2) . . ?
O20 Mo11 O27 101.3(2) . . ?
O23 Mo11 O27 154.6(2) . . ?
O30 Mo11 O27 86.40(19) . . ?
O20 Mo11 O31 102.7(2) . . ?
O23 Mo11 O31 87.03(18) . . ?
O30 Mo11 O31 151.2(2) . . ?
O27 Mo11 O31 84.92(17) . . ?
O20 Mo11 O17 177.47(19) . . ?
O23 Mo11 O17 76.75(17) . . ?
O30 Mo11 O17 76.50(18) . . ?
O27 Mo11 O17 77.86(17) . . ?
O31 Mo11 O17 74.88(16) . . ?
O21 Mo12 O24 104.8(2) . . ?
O21 Mo12 O32 103.2(2) . . ?
O24 Mo12 O32 91.3(2) . . ?
O21 Mo12 O31 103.8(2) . . ?
O24 Mo12 O31 89.25(19) . . ?
O32 Mo12 O31 151.93(19) . . ?
O21 Mo12 O28 101.6(2) . . ?
O24 Mo12 O28 153.51(18) . . ?
O32 Mo12 O28 84.0(2) . . ?
O31 Mo12 O28 83.05(17) . . ?
O21 Mo12 O17 177.9(2) . . ?
O24 Mo12 O17 77.04(16) . . ?
O32 Mo12 O17 75.79(18) . . ?
O31 Mo12 O17 77.01(16) . . ?
O28 Mo12 O17 76.55(15) . . ?
Mo8 O17 Mo7 95.72(16) . . ?
Mo8 O17 Mo12 91.59(15) . . ?
Mo7 O17 Mo12 91.22(14) . . ?
Mo8 O17 Mo10 90.63(14) . . ?
Mo7 O17 Mo10 91.61(14) . . ?
Mo12 O17 Mo10 176.2(2) . . ?
Mo8 O17 Mo11 175.41(19) . . ?
Mo7 O17 Mo11 88.80(14) . . ?
Mo12 O17 Mo11 89.10(14) . . ?
Mo10 O17 Mo11 88.43(15) . . ?
Mo8 O17 Mo9 89.26(14) . . ?
Mo7 O17 Mo9 175.0(2) . . ?
Mo12 O17 Mo9 88.65(13) . . ?
Mo10 O17 Mo9 88.31(13) . . ?
Mo11 O17 Mo9 86.23(14) . . ?
Mo7 O22 Mo10 115.7(2) . . ?
Mo11 O23 Mo7 114.6(2) . . ?
Mo12 O24 Mo7 114.5(2) . . ?
Mo9 O25 Mo8 115.0(2) . . ?
Mo10 O26 Mo9 118.6(2) . . ?
Mo9 O27 Mo11 118.6(2) . . ?
Mo9 O28 Mo12 118.5(2) . . ?
Mo10 O29 Mo8 114.3(2) . . ?
Mo11 O30 Mo10 118.3(2) . . ?
Mo12 O31 Mo11 118.9(2) . . ?
Mo12 O32 Mo8 114.9(2) . . ?
C21 N4 Mo7 122.3(5) . . ?
C21 N4 Mo8 128.4(5) . . ?
Mo7 N4 Mo8 109.3(3) . . ?
C29' N5 Mo7 159.8(10) . . ?
C29 N5 Mo7 171.2(7) . . ?
C35 N6 Mo8 170.5(9) . . ?
C35' N6 Mo8 163.1(12) . . ?
C22 C21 N4 120.9(7) . . ?
C22 C21 C26 120.3(8) . . ?
N4 C21 C26 118.9(8) . . ?
C23 C22 C21 118.6(8) . . ?
C22 C23 C24 121.3(10) . . ?
C22 C23 C27 117.3(9) . . ?
C24 C23 C27 121.4(9) . . ?
C25 C24 C23 118.6(10) . . ?
C26 C25 C24 122.4(10) . . ?
C26 C25 C28' 122.2(15) . . ?
C24 C25 C28' 113.2(15) . . ?
C26 C25 C28 116.9(11) . . ?
C24 C25 C28 118.8(11) . . ?
C25 C26 C21 118.7(10) . . ?
F7' C27 F8' 108.4(18) . . ?
F7 C27 F9 105.1(11) . . ?
F7' C27 F9' 106.2(17) . . ?
F8' C27 F9' 108.7(18) . . ?
F7 C27 F8 97.8(11) . . ?
F9 C27 F8 103.0(11) . . ?
F7' C27 C23 114.4(13) . . ?
F8' C27 C23 110.2(16) . . ?
F7 C27 C23 118.7(10) . . ?
F9 C27 C23 116.0(10) . . ?
F9' C27 C23 108.8(14) . . ?
F8 C27 C23 113.6(11) . . ?
F12 C28 F10 99.9(15) . . ?
F12 C28 F11 109.0(15) . . ?
F10 C28 F11 109.2(15) . . ?
F12 C28 C25 110.3(12) . . ?
F10 C28 C25 118.3(13) . . ?
F11 C28 C25 109.5(12) . . ?
N5 C29 C30 109.9(10) . . ?
N5 C29 C34 106.3(7) . . ?
C30 C29 C34 107.6(14) . . ?
C31 C30 C29 112.7(16) . . ?
C30 C31 C32 106.9(15) . . ?
C33 C32 C31 113.5(13) . . ?
C32 C33 C34 109.9(10) . . ?
C33 C34 C29 111.8(9) . . ?
N6 C35 C40 100.2(11) . . ?
N6 C35 C36 109.8(12) . . ?
C40 C35 C36 113.4(13) . . ?
C35 C36 C37 104.8(12) . . ?
C38 C37 C36 109.0(15) . . ?
C37 C38 C39 116.5(17) . . ?
C38 C39 C40 111.7(15) . . ?
C35 C40 C39 108.6(13) . . ?
F12' C28' F10' 86(2) . . ?
F12' C28' F11' 127(3) . . ?
F10' C28' F11' 101(3) . . ?
F12' C28' C25 120(2) . . ?
F10' C28' C25 120(3) . . ?
F11' C28' C25 102(2) . . ?
N5 C29' C34' 106.9(12) . . ?
N5 C29' C30' 107.2(19) . . ?
C34' C29' C30' 110(3) . . ?
C31' C30' C29' 106(3) . . ?
C30' C31' C32' 111(4) . . ?
C33' C32' C31' 108(3) . . ?
C32' C33' C34' 112.1(19) . . ?
C33' C34' C29' 112.8(17) . . ?
N6 C35' C40' 121(2) . . ?
N6 C35' C36' 111.7(19) . . ?
C40' C35' C36' 108.3(16) . . ?
C35' C36' C37' 106.1(18) . . ?
C38' C37' C36' 112(2) . . ?
C39' C38' C37' 110(2) . . ?
C38' C39' C40' 114(2) . . ?
C39' C40' C35' 107.7(19) . . ?
C41 N7 C53 110.7(5) . . ?
C41 N7 C45 111.1(5) . . ?
C53 N7 C45 107.1(4) . . ?
C41 N7 C49 107.1(4) . . ?
C53 N7 C49 111.6(5) . . ?
C45 N7 C49 109.4(5) . . ?
C42 C41 N7 115.4(5) . . ?
C41 C42 C43 110.7(5) . . ?
C44 C43 C42 112.4(6) . . ?
C46 C45 N7 116.0(5) . . ?
C45 C46 C47 110.0(5) . . ?
C48 C47 C46 110.8(5) . . ?
C50 C49 N7 116.4(5) . . ?
C49 C50 C51 109.9(5) . . ?
C50 C51 C52 111.8(5) . . ?
C54 C53 N7 114.8(5) . . ?
C53 C54 C55 112.2(5) . . ?
C56 C55 C54 112.4(6) . . ?
C69 N8 C57 108.3(5) . . ?
C69 N8 C61 108.7(5) . . ?
C57 N8 C61 110.9(5) . . ?
C69 N8 C65 112.4(5) . . ?
C57 N8 C65 107.5(5) . . ?
C61 N8 C65 109.0(5) . . ?
N8 C57 C58 116.1(5) . . ?
C57 C58 C59 110.2(5) . . ?
C60 C59 C58 111.3(6) . . ?
C62 C61 N8 116.4(6) . . ?
C61 C62 C63 111.0(7) . . ?
C64 C63 C62 112.2(9) . . ?
C66 C65 N8 115.6(5) . . ?
C65 C66 C67 112.2(6) . . ?
C68 C67 C66 112.4(6) . . ?
C70 C69 N8 114.6(6) . . ?
C71 C70 C69 114.6(8) . . ?
C70 C71 C72 121.0(9) . . ?
C77 N9 C85' 120.5(15) . . ?
C77 N9 C85 107.7(7) . . ?
C77 N9 C73 110.6(5) . . ?
C85' N9 C73 105.9(12) . . ?
C85 N9 C73 108.8(7) . . ?
C77 N9 C81 106.9(4) . . ?
C85' N9 C81 102.8(15) . . ?
C85 N9 C81 113.3(8) . . ?
C73 N9 C81 109.6(5) . . ?
C74 C73 N9 114.7(5) . . ?
C73 C74 C75 111.5(5) . . ?
C74 C75 C76 111.1(6) . . ?
N9 C77 C78 116.4(5) . . ?
C79 C78 C77 110.6(6) . . ?
C80 C79 C78 116.6(8) . . ?
C82 C81 N9 116.5(5) . . ?
C81 C82 C83 109.7(6) . . ?
C82 C83 C84 112.9(6) . . ?
N9 C85 C86 116.2(11) . . ?
C87 C86 C85 111.3(10) . . ?
C86 C87 C88 111.0(13) . . ?
N9 C85' C86' 115(2) . . ?
C87' C86' C85' 118(2) . . ?
C86' C87' C88' 115(3) . . ?
C89 N10 C101 110.3(8) . . ?
C89 N10 C97 108.8(6) . . ?
C101 N10 C97 110.4(7) . . ?
C89 N10 C93 111.3(7) . . ?
C101 N10 C93 106.8(6) . . ?
C97 N10 C93 109.3(7) . . ?
N10 C89 C90 114.8(8) . . ?
C91 C90 C89 115.3(10) . . ?
C90 C91 C92 105.8(12) . . ?
C94 C93 N10 114.9(7) . . ?
C93 C94 C95 111.0(8) . . ?
C96 C95 C94 112.3(10) . . ?
N10 C97 C98 114.5(6) . . ?
C97 C98 C99 112.5(7) . . ?
C100 C99 C98 113.7(7) . . ?
C102 C101 N10 114.1(7) . . ?
C101 C102 C103 112.7(8) . . ?
C102 C103 C104 117.2(10) . . ?
C3S O1S C2S 108.3(10) . . ?
O1S C2S C1S 106.9(12) . . ?
O1S C3S C4S 108.3(11) . . ?

_refine_diff_density_max         2.410
_refine_diff_density_min         -1.315
_refine_diff_density_rms         0.110



_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_ic20116
_database_code_depnum_ccdc_archive 'CCDC 2173672'
loop_
_audit_author_name
_audit_author_address
'Mitch Chiang'
;Academia Sinica
Taiwan
;
_audit_update_record             
;
2022-05-19 deposited with the CCDC.	2022-08-15 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            'C52 H103 Mo6 N6 O18.50'
_chemical_formula_weight         1684.04

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'
O O 0.0106 0.0060 '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                   24.5526(7)
_cell_length_b                   18.3498(5)
_cell_length_c                   15.2939(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.8086(7)
_cell_angle_gamma                90
_cell_volume                     6691.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    19758
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      29.97

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_F_000             3428
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.157
_exptl_absorpt_coefficient_mu    1.159
_shelx_estimated_absorpt_T_min   0.764
_shelx_estimated_absorpt_T_max   0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6816
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39891
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.037
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15327
_reflns_number_gt                13185
_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. 
  
 _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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0439P)²+19.9173P] 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         15327
_refine_ls_number_parameters     822
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1182
_refine_ls_wR_factor_gt          0.1112
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.077
_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 0.21973(2) 0.60179(2) 0.75371(2) 0.02708(8) Uani 1 1 d . . . . .
Mo2 Mo 0.27284(2) 0.57104(2) 0.96681(2) 0.03191(9) Uani 1 1 d . . . . .
Mo3 Mo 0.16815(2) 0.46342(2) 0.97613(2) 0.02964(8) Uani 1 1 d . . . . .
Mo4 Mo 0.14595(2) 0.63334(2) 0.90093(2) 0.03168(9) Uani 1 1 d . . . . .
Mo5 Mo 0.11400(2) 0.49468(2) 0.75843(2) 0.03210(9) Uani 1 1 d . . . . .
Mo6 Mo 0.24460(2) 0.43497(2) 0.82630(2) 0.03259(9) Uani 1 1 d . . . . .
O1 O 0.19812(10) 0.53642(13) 0.86330(16) 0.0231(5) Uani 1 1 d . . . . .
O2 O 0.14898(15) 0.41336(18) 1.0563(2) 0.0476(8) Uani 1 1 d . . . . .
O3 O 0.11000(16) 0.70544(18) 0.9267(2) 0.0517(9) Uani 1 1 d . . . . .
O4 O 0.05433(14) 0.4648(2) 0.6881(2) 0.0512(9) Uani 1 1 d . . . . .
O5 O 0.27627(16) 0.35800(19) 0.8010(2) 0.0504(9) Uani 1 1 d . . . . .
O6 O 0.17543(11) 0.67027(15) 0.80323(18) 0.0293(6) Uani 1 1 d . . . . .
O7 O 0.14782(11) 0.55511(16) 0.68881(18) 0.0311(6) Uani 1 1 d . . . . .
O8 O 0.25342(12) 0.50379(17) 0.7403(2) 0.0351(6) Uani 1 1 d . . . . .
O9 O 0.23760(14) 0.50678(16) 1.03828(18) 0.0386(7) Uani 1 1 d . . . . .
O10 O 0.13600(14) 0.55990(16) 0.9839(2) 0.0409(7) Uani 1 1 d . . . . .
O11 O 0.10862(12) 0.45079(16) 0.8730(2) 0.0333(6) Uani 1 1 d . . . . .
O12 O 0.21132(12) 0.39808(15) 0.92458(19) 0.0332(6) Uani 1 1 d . . . . .
O13 O 0.22089(14) 0.64706(16) 0.97648(19) 0.0385(7) Uani 1 1 d . . . . .
O14 O 0.09169(11) 0.58286(16) 0.8116(2) 0.0351(6) Uani 1 1 d . . . . .
O15 O 0.16732(12) 0.42168(16) 0.75474(19) 0.0341(6) Uani 1 1 d . . . . .
O16 O 0.29888(12) 0.47989(17) 0.9166(2) 0.0387(7) Uani 1 1 d . . . . .
O17 O 0.5256(13) 0.7031(15) 0.798(3) 0.084(5) Uani 0.563(6) 1 d D U P A 1
O18 O 0.4992(17) 0.8082(10) 0.838(2) 0.120(7) Uani 0.563(6) 1 d D U P A 1
O17' O 0.5218(17) 0.726(2) 0.806(4) 0.084(5) Uani 0.437(6) 1 d D . P A 2
O18' O 0.493(2) 0.8233(15) 0.863(3) 0.120(7) Uani 0.437(6) 1 d D . P A 2
N1 N 0.28604(14) 0.62052(19) 0.8538(2) 0.0327(7) Uani 1 1 d . . . . .
N2 N 0.23571(14) 0.6508(2) 0.6671(2) 0.0343(7) Uani 1 1 d . . . . .
N3 N 0.3283(5) 0.5989(11) 1.0492(8) 0.037(2) Uani 0.563(6) 1 d . . P A 1
N4 N 0.4912(6) 0.7429(9) 0.8208(19) 0.067(3) Uani 0.563(6) 1 d D U P A 1
N3' N 0.3414(5) 0.5934(15) 1.0315(11) 0.037(2) Uani 0.437(6) 1 d D . P A 2
N4' N 0.4864(9) 0.7612(13) 0.833(3) 0.067(3) Uani 0.437(6) 1 d D . P A 2
C1 C 0.33646(18) 0.6536(3) 0.8459(3) 0.0391(10) Uani 1 1 d . . . . .
C2 C 0.3458(2) 0.7282(3) 0.8636(4) 0.0535(13) Uani 1 1 d . . . . .
H2 H 0.317639 0.757029 0.879785 0.064 Uiso 1 1 calc R U . . .
C3 C 0.3955(3) 0.7597(3) 0.8577(4) 0.0653(16) Uani 1 1 d . . . . .
H3 H 0.402005 0.809970 0.870869 0.078 Uiso 1 1 calc R U . . .
C4 C 0.4361(2) 0.7176(4) 0.8324(4) 0.0580(15) Uani 1 1 d D . . . .
C5 C 0.4282(2) 0.6446(3) 0.8138(4) 0.0563(14) Uani 1 1 d . . . . .
H5 H 0.456326 0.616526 0.796414 0.068 Uiso 1 1 calc R U . . .
C6 C 0.3784(2) 0.6130(3) 0.8207(4) 0.0503(12) Uani 1 1 d . . . . .
H6 H 0.372534 0.562517 0.808162 0.060 Uiso 1 1 calc R U . . .
C7 C 0.2432(2) 0.6894(3) 0.5882(3) 0.0386(10) Uani 1 1 d . . . . .
H7 H 0.225745 0.738726 0.587580 0.046 Uiso 1 1 calc R U . . .
C8 C 0.3042(2) 0.6996(3) 0.5915(4) 0.0563(14) Uani 1 1 d . . . . .
H8A H 0.308089 0.734239 0.543683 0.068 Uiso 1 1 calc R U . . .
H8B H 0.323024 0.721275 0.650224 0.068 Uiso 1 1 calc R U . . .
C9 C 0.3327(3) 0.6297(5) 0.5792(4) 0.084(2) Uani 1 1 d . . . . .
H9A H 0.333120 0.597391 0.631236 0.100 Uiso 1 1 calc R U . . .
H9B H 0.372066 0.639895 0.577860 0.100 Uiso 1 1 calc R U . . .
C10 C 0.3040(4) 0.5909(4) 0.4938(4) 0.089(3) Uani 1 1 d . . . . .
H10A H 0.323311 0.544162 0.489100 0.107 Uiso 1 1 calc R U . . .
H10B H 0.305765 0.621224 0.440995 0.107 Uiso 1 1 calc R U . . .
C11 C 0.2427(4) 0.5765(4) 0.4950(4) 0.088(3) Uani 1 1 d . . . . .
H11A H 0.241121 0.544078 0.546047 0.106 Uiso 1 1 calc R U . . .
H11B H 0.223349 0.551878 0.438545 0.106 Uiso 1 1 calc R U . . .
C12 C 0.2129(2) 0.6492(4) 0.5045(3) 0.0588(15) Uani 1 1 d . . . . .
H12A H 0.211833 0.679972 0.450881 0.071 Uiso 1 1 calc R U . . .
H12B H 0.173799 0.639410 0.507700 0.071 Uiso 1 1 calc R U . . .
C13 C 0.3796(3) 0.6138(5) 1.1171(5) 0.0461(16) Uani 0.563(6) 1 d D . P A 1
H13 H 0.375081 0.660898 1.147421 0.055 Uiso 0.563(6) 1 calc R U P A 1
C14 C 0.4302(4) 0.6201(6) 1.0748(7) 0.064(3) Uani 0.563(6) 1 d D . P A 1
H14A H 0.463893 0.638860 1.118131 0.076 Uiso 0.563(6) 1 calc R U P A 1
H14B H 0.421893 0.650976 1.020124 0.076 Uiso 0.563(6) 1 calc R U P A 1
C15 C 0.4361(6) 0.5380(5) 1.0522(11) 0.070(3) Uani 0.563(6) 1 d D . P A 1
H15A H 0.414049 0.532475 0.989331 0.084 Uiso 0.563(6) 1 calc R U P A 1
H15B H 0.475865 0.532221 1.050071 0.084 Uiso 0.563(6) 1 calc R U P A 1
C16 C 0.4227(8) 0.4696(7) 1.1009(8) 0.087(5) Uani 0.563(6) 1 d D U P A 1
H16A H 0.383759 0.453845 1.073640 0.104 Uiso 0.563(6) 1 calc R U P A 1
H16B H 0.448241 0.429679 1.093318 0.104 Uiso 0.563(6) 1 calc R U P A 1
C17 C 0.4290(7) 0.4841(8) 1.2000(9) 0.099(4) Uani 0.563(6) 1 d D U P A 1
H17A H 0.468288 0.494258 1.231902 0.119 Uiso 0.563(6) 1 calc R U P A 1
H17B H 0.413746 0.443989 1.230458 0.119 Uiso 0.563(6) 1 calc R U P A 1
C18 C 0.3916(8) 0.5532(6) 1.1884(9) 0.072(3) Uani 0.563(6) 1 d D . P A 1
H18A H 0.353982 0.534416 1.189481 0.087 Uiso 0.563(6) 1 calc R U P A 1
H18B H 0.404833 0.579765 1.245960 0.087 Uiso 0.563(6) 1 calc R U P A 1
C13' C 0.4012(5) 0.6026(7) 1.0699(7) 0.0461(16) Uani 0.437(6) 1 d D . P A 2
H13' H 0.408079 0.652058 1.047301 0.055 Uiso 0.437(6) 1 calc R U P A 2
C14' C 0.4427(7) 0.5553(9) 1.0326(11) 0.064(3) Uani 0.437(6) 1 d D . P A 2
H14C H 0.424890 0.535821 0.972232 0.076 Uiso 0.437(6) 1 calc R U P A 2
H14D H 0.476623 0.583287 1.029372 0.076 Uiso 0.437(6) 1 calc R U P A 2
C15' C 0.4567(6) 0.4942(8) 1.1029(11) 0.070(3) Uani 0.437(6) 1 d D . P A 2
H15C H 0.490306 0.507343 1.150295 0.084 Uiso 0.437(6) 1 calc R U P A 2
H15D H 0.464647 0.448425 1.073970 0.084 Uiso 0.437(6) 1 calc R U P A 2
C16' C 0.4061(7) 0.4832(9) 1.1449(13) 0.087(5) Uani 0.437(6) 1 d D . P A 2
H16C H 0.411239 0.436617 1.178459 0.104 Uiso 0.437(6) 1 calc R U P A 2
H16D H 0.371963 0.478393 1.095440 0.104 Uiso 0.437(6) 1 calc R U P A 2
C17' C 0.3957(13) 0.5440(9) 1.2093(15) 0.099(4) Uani 0.437(6) 1 d D . P A 2
H17C H 0.356102 0.543576 1.213358 0.119 Uiso 0.437(6) 1 calc R U P A 2
H17D H 0.419988 0.536570 1.270351 0.119 Uiso 0.437(6) 1 calc R U P A 2
C18' C 0.4097(7) 0.6166(8) 1.1704(8) 0.072(3) Uani 0.437(6) 1 d D . P A 2
H18C H 0.384377 0.655614 1.181457 0.087 Uiso 0.437(6) 1 calc R U P A 2
H18D H 0.448962 0.630949 1.197611 0.087 Uiso 0.437(6) 1 calc R U P A 2
N5 N 0.29273(16) 0.2529(2) 0.5837(3) 0.0456(9) Uani 1 1 d . . . . .
C19 C 0.3081(2) 0.2481(4) 0.4933(4) 0.0624(15) Uani 1 1 d . . . . .
H19A H 0.278202 0.220868 0.451068 0.075 Uiso 1 1 calc R U . . .
H19B H 0.308868 0.298017 0.469169 0.075 Uiso 1 1 calc R U . . .
C20 C 0.3636(3) 0.2120(4) 0.4948(4) 0.0690(17) Uani 1 1 d . . . . .
H20A H 0.358572 0.158440 0.492123 0.083 Uiso 1 1 calc R U . . .
H20B H 0.390809 0.224052 0.551924 0.083 Uiso 1 1 calc R U . . .
C21 C 0.3866(3) 0.2372(5) 0.4155(4) 0.078(2) Uani 1 1 d . . . . .
H21A H 0.359379 0.225062 0.358394 0.094 Uiso 1 1 calc R U . . .
H21B H 0.391539 0.290740 0.418144 0.094 Uiso 1 1 calc R U . . .
C22 C 0.4425(4) 0.2010(7) 0.4169(7) 0.133(4) Uani 1 1 d . . . . .
H22A H 0.467062 0.204615 0.477553 0.200 Uiso 1 1 calc R U . . .
H22B H 0.460203 0.225441 0.373878 0.200 Uiso 1 1 calc R U . . .
H22C H 0.436317 0.149530 0.400322 0.200 Uiso 1 1 calc R U . . .
C23 C 0.2937(3) 0.1753(4) 0.6177(4) 0.0599(14) Uani 1 1 d . . . . .
H23A H 0.273318 0.144242 0.567632 0.072 Uiso 1 1 calc R U . . .
H23B H 0.333202 0.158567 0.633757 0.072 Uiso 1 1 calc R U . . .
C24 C 0.2692(3) 0.1628(4) 0.6969(4) 0.0652(16) Uani 1 1 d D . . . .
H24A H 0.283457 0.199773 0.743918 0.078 Uiso 0.641(4) 1 calc R U P B 1
H24B H 0.227863 0.166767 0.678512 0.078 Uiso 0.641(4) 1 calc R U P B 1
H24C H 0.227966 0.166123 0.675262 0.078 Uiso 0.359(4) 1 calc R U P B 2
H24D H 0.281171 0.203839 0.739107 0.078 Uiso 0.359(4) 1 calc R U P B 2
C25 C 0.2857(13) 0.0887(9) 0.7327(12) 0.085(4) Uani 0.641(4) 1 d . . P B 1
H25A H 0.327106 0.086311 0.751843 0.102 Uiso 0.641(4) 1 calc R U P B 1
H25B H 0.273381 0.052962 0.683377 0.102 Uiso 0.641(4) 1 calc R U P B 1
C26 C 0.2617(8) 0.0662(14) 0.8114(18) 0.098(6) Uani 0.641(4) 1 d . U P B 1
H26A H 0.282169 0.023709 0.841374 0.148 Uiso 0.641(4) 1 calc R U P B 1
H26B H 0.221946 0.053770 0.789427 0.148 Uiso 0.641(4) 1 calc R U P B 1
H26C H 0.265450 0.106610 0.854367 0.148 Uiso 0.641(4) 1 calc R U P B 1
C25' C 0.282(2) 0.0924(17) 0.751(3) 0.085(4) Uani 0.359(4) 1 d D . P B 2
H25C H 0.285832 0.051816 0.710452 0.102 Uiso 0.359(4) 1 calc R U P B 2
H25D H 0.318439 0.097648 0.796097 0.102 Uiso 0.359(4) 1 calc R U P B 2
C26' C 0.2364(17) 0.074(3) 0.800(4) 0.098(6) Uani 0.359(4) 1 d D . P B 2
H26D H 0.248553 0.032547 0.840692 0.148 Uiso 0.359(4) 1 calc R U P B 2
H26E H 0.201835 0.060957 0.755838 0.148 Uiso 0.359(4) 1 calc R U P B 2
H26F H 0.229482 0.116153 0.835029 0.148 Uiso 0.359(4) 1 calc R U P B 2
C27 C 0.3343(3) 0.2982(3) 0.6496(4) 0.0600(15) Uani 1 1 d . . . . .
H27A H 0.316275 0.315797 0.697079 0.072 Uiso 0.641(4) 1 calc R U P B 1
H27B H 0.366307 0.266902 0.678951 0.072 Uiso 0.641(4) 1 calc R U P B 1
H27C H 0.318339 0.302414 0.703045 0.072 Uiso 0.359(4) 1 calc R U P B 2
H27D H 0.367868 0.266819 0.668392 0.072 Uiso 0.359(4) 1 calc R U P B 2
C28 C 0.3558(7) 0.3607(10) 0.6098(10) 0.063(3) Uani 0.641(4) 1 d . . P B 1
H28A H 0.324719 0.385806 0.567157 0.075 Uiso 0.641(4) 1 calc R U P B 1
H28B H 0.383544 0.344633 0.576373 0.075 Uiso 0.641(4) 1 calc R U P B 1
C29 C 0.3840(6) 0.4138(9) 0.6876(11) 0.084(4) Uani 0.641(4) 1 d D U P B 1
H29A H 0.354585 0.442260 0.706643 0.101 Uiso 0.641(4) 1 calc R U P B 1
H29B H 0.404472 0.385025 0.739902 0.101 Uiso 0.641(4) 1 calc R U P B 1
C30 C 0.4235(8) 0.4645(9) 0.6590(13) 0.101(5) Uani 0.641(4) 1 d D U P B 1
H30A H 0.444609 0.491657 0.711316 0.151 Uiso 0.641(4) 1 calc R U P B 1
H30B H 0.402456 0.498609 0.614164 0.151 Uiso 0.641(4) 1 calc R U P B 1
H30C H 0.449645 0.436589 0.632485 0.151 Uiso 0.641(4) 1 calc R U P B 1
C31 C 0.2309(4) 0.2727(5) 0.5686(8) 0.055(2) Uani 0.641(4) 1 d . . P B 1
H31A H 0.208819 0.238223 0.524196 0.066 Uiso 0.641(4) 1 calc R U P B 1
H31B H 0.219612 0.265593 0.625959 0.066 Uiso 0.641(4) 1 calc R U P B 1
C32 C 0.2159(4) 0.3482(5) 0.5364(7) 0.0576(19) Uani 0.641(4) 1 d . . P B 1
H32A H 0.223797 0.355579 0.476519 0.069 Uiso 0.641(4) 1 calc R U P B 1
H32B H 0.238088 0.383941 0.578853 0.069 Uiso 0.641(4) 1 calc R U P B 1
C33 C 0.1523(4) 0.3588(6) 0.5304(7) 0.053(2) Uani 0.641(4) 1 d . . P B 1
H33A H 0.130465 0.321174 0.490540 0.064 Uiso 0.641(4) 1 calc R U P B 1
H33B H 0.144907 0.353509 0.590897 0.064 Uiso 0.641(4) 1 calc R U P B 1
C34 C 0.1346(6) 0.4334(7) 0.4935(11) 0.075(3) Uani 0.641(4) 1 d . . P B 1
H34A H 0.093730 0.437798 0.482080 0.113 Uiso 0.641(4) 1 calc R U P B 1
H34B H 0.146244 0.440632 0.437122 0.113 Uiso 0.641(4) 1 calc R U P B 1
H34C H 0.152302 0.470460 0.537317 0.113 Uiso 0.641(4) 1 calc R U P B 1
C28' C 0.3566(15) 0.371(2) 0.6385(19) 0.063(3) Uani 0.359(4) 1 d . . P B 2
H28C H 0.324785 0.405852 0.625582 0.075 Uiso 0.359(4) 1 calc R U P B 2
H28D H 0.372539 0.370157 0.584822 0.075 Uiso 0.359(4) 1 calc R U P B 2
C29' C 0.4019(13) 0.4020(16) 0.718(2) 0.084(4) Uani 0.359(4) 1 d D . P B 2
H29C H 0.385586 0.406290 0.771196 0.101 Uiso 0.359(4) 1 calc R U P B 2
H29D H 0.433182 0.366523 0.733544 0.101 Uiso 0.359(4) 1 calc R U P B 2
C30' C 0.4254(17) 0.4747(15) 0.701(2) 0.101(5) Uani 0.359(4) 1 d D . P B 2
H30D H 0.425494 0.507329 0.751927 0.151 Uiso 0.359(4) 1 calc R U P B 2
H30E H 0.402109 0.495879 0.645851 0.151 Uiso 0.359(4) 1 calc R U P B 2
H30F H 0.463813 0.468543 0.694395 0.151 Uiso 0.359(4) 1 calc R U P B 2
C31' C 0.2425(7) 0.3068(10) 0.5804(15) 0.055(2) Uani 0.359(4) 1 d . . P B 2
H31C H 0.235949 0.312699 0.641377 0.066 Uiso 0.359(4) 1 calc R U P B 2
H31D H 0.251480 0.355261 0.558899 0.066 Uiso 0.359(4) 1 calc R U P B 2
C32' C 0.1917(7) 0.2771(9) 0.5186(12) 0.0576(19) Uani 0.359(4) 1 d . . P B 2
H32C H 0.187998 0.224610 0.531214 0.069 Uiso 0.359(4) 1 calc R U P B 2
H32D H 0.194917 0.282010 0.455528 0.069 Uiso 0.359(4) 1 calc R U P B 2
C33' C 0.1376(7) 0.3199(10) 0.5314(12) 0.053(2) Uani 0.359(4) 1 d . . P B 2
H33C H 0.103309 0.297786 0.493128 0.064 Uiso 0.359(4) 1 calc R U P B 2
H33D H 0.135101 0.316757 0.594961 0.064 Uiso 0.359(4) 1 calc R U P B 2
C34' C 0.1420(12) 0.3992(15) 0.505(2) 0.075(3) Uani 0.359(4) 1 d . . P B 2
H34D H 0.110068 0.426584 0.516427 0.113 Uiso 0.359(4) 1 calc R U P B 2
H34E H 0.141723 0.402187 0.441052 0.113 Uiso 0.359(4) 1 calc R U P B 2
H34F H 0.176995 0.420039 0.540978 0.113 Uiso 0.359(4) 1 calc R U P B 2
N6 N 0.04560(15) 0.68111(19) 0.1623(2) 0.0347(8) Uani 1 1 d . . . . .
C35 C 0.1048(2) 0.6823(3) 0.2206(3) 0.0421(10) Uani 1 1 d . . . . .
H35A H 0.112573 0.732135 0.245260 0.051 Uiso 1 1 calc R U . . .
H35B H 0.106291 0.649189 0.272238 0.051 Uiso 1 1 calc R U . . .
C36 C 0.1513(2) 0.6612(3) 0.1769(3) 0.0428(10) Uani 1 1 d . . . . .
H36A H 0.155370 0.698789 0.132463 0.051 Uiso 1 1 calc R U . . .
H36B H 0.142160 0.614306 0.144818 0.051 Uiso 1 1 calc R U . . .
C37 C 0.2062(2) 0.6540(3) 0.2490(3) 0.0503(12) Uani 1 1 d . . . . .
H37A H 0.215559 0.702020 0.278361 0.060 Uiso 1 1 calc R U . . .
H37B H 0.200331 0.619476 0.295617 0.060 Uiso 1 1 calc R U . . .
C38 C 0.2553(2) 0.6285(3) 0.2150(4) 0.0524(12) Uani 1 1 d . . . . .
H38A H 0.246759 0.580840 0.186075 0.079 Uiso 1 1 calc R U . . .
H38B H 0.288296 0.624274 0.265553 0.079 Uiso 1 1 calc R U . . .
H38C H 0.262966 0.663633 0.171232 0.079 Uiso 1 1 calc R U . . .
C39 C 0.0311(2) 0.6068(2) 0.1192(3) 0.0413(10) Uani 1 1 d D . . . .
H39A H -0.009985 0.606362 0.093787 0.050 Uiso 0.641(4) 1 calc R U P B 1
H39B H 0.048792 0.604057 0.067548 0.050 Uiso 0.641(4) 1 calc R U P B 1
H39C H 0.053806 0.596871 0.075076 0.050 Uiso 0.359(4) 1 calc R U P B 2
H39D H -0.009107 0.604785 0.087634 0.050 Uiso 0.359(4) 1 calc R U P B 2
C40 C 0.0454(6) 0.5374(5) 0.1712(7) 0.042(2) Uani 0.641(4) 1 d . . P B 1
H40A H 0.028319 0.537585 0.223755 0.051 Uiso 0.641(4) 1 calc R U P B 1
H40B H 0.086536 0.533433 0.193759 0.051 Uiso 0.641(4) 1 calc R U P B 1
C41 C 0.0232(4) 0.4719(5) 0.1103(7) 0.044(2) Uani 0.641(4) 1 d . . P B 1
H41A H -0.018067 0.475745 0.088766 0.053 Uiso 0.641(4) 1 calc R U P B 1
H41B H 0.039523 0.472783 0.057035 0.053 Uiso 0.641(4) 1 calc R U P B 1
C42 C 0.0377(4) 0.4013(5) 0.1593(9) 0.063(3) Uani 0.641(4) 1 d . . P B 1
H42A H 0.021785 0.360815 0.119615 0.095 Uiso 0.641(4) 1 calc R U P B 1
H42B H 0.022353 0.400786 0.212830 0.095 Uiso 0.641(4) 1 calc R U P B 1
H42C H 0.078610 0.396081 0.177596 0.095 Uiso 0.641(4) 1 calc R U P B 1
C40' C 0.0441(13) 0.5505(9) 0.1959(11) 0.042(2) Uani 0.359(4) 1 d D . P B 2
H40C H 0.021544 0.560868 0.240219 0.051 Uiso 0.359(4) 1 calc R U P B 2
H40D H 0.084291 0.552573 0.227240 0.051 Uiso 0.359(4) 1 calc R U P B 2
C41' C 0.0293(9) 0.4748(11) 0.1537(12) 0.044(2) Uani 0.359(4) 1 d . . P B 2
H41C H -0.011112 0.474188 0.123304 0.053 Uiso 0.359(4) 1 calc R U P B 2
H41D H 0.050549 0.467212 0.107041 0.053 Uiso 0.359(4) 1 calc R U P B 2
C42' C 0.0413(8) 0.4115(9) 0.2195(16) 0.063(3) Uani 0.359(4) 1 d . . P B 2
H42D H 0.016983 0.370358 0.195174 0.095 Uiso 0.359(4) 1 calc R U P B 2
H42E H 0.034094 0.426527 0.277202 0.095 Uiso 0.359(4) 1 calc R U P B 2
H42F H 0.080661 0.396879 0.228610 0.095 Uiso 0.359(4) 1 calc R U P B 2
C43 C 0.0070(2) 0.6987(3) 0.2244(4) 0.0494(12) Uani 1 1 d . . . . .
H43A H 0.006771 0.656022 0.263950 0.059 Uiso 1 1 calc R U . . .
H43B H 0.023677 0.739868 0.263493 0.059 Uiso 1 1 calc R U . . .
C44 C -0.0530(2) 0.7179(3) 0.1806(4) 0.0511(13) Uani 1 1 d . . . . .
H44A H -0.069726 0.679311 0.137262 0.061 Uiso 1 1 calc R U . . .
H44B H -0.054157 0.764257 0.147147 0.061 Uiso 1 1 calc R U . . .
C45 C -0.0863(3) 0.7255(3) 0.2514(5) 0.0662(18) Uani 1 1 d . . . . .
H45A H -0.088778 0.677426 0.279522 0.079 Uiso 1 1 calc R U . . .
H45B H -0.066425 0.759159 0.299018 0.079 Uiso 1 1 calc R U . . .
C46 C -0.1448(3) 0.7540(4) 0.2129(7) 0.090(3) Uani 1 1 d . . . . .
H46A H -0.142623 0.801524 0.184604 0.135 Uiso 1 1 calc R U . . .
H46B H -0.164447 0.759337 0.261269 0.135 Uiso 1 1 calc R U . . .
H46C H -0.165307 0.719727 0.167725 0.135 Uiso 1 1 calc R U . . .
C47 C 0.0382(2) 0.7354(2) 0.0862(3) 0.0414(10) Uani 1 1 d D . . . .
H47A H -0.000736 0.732758 0.048837 0.050 Uiso 0.641(4) 1 calc R U P B 1
H47B H 0.063980 0.723282 0.047530 0.050 Uiso 0.641(4) 1 calc R U P B 1
H47C H -0.000864 0.728031 0.050937 0.050 Uiso 0.359(4) 1 calc R U P B 2
H47D H 0.062397 0.717006 0.047780 0.050 Uiso 0.359(4) 1 calc R U P B 2
C48 C 0.0506(5) 0.8143(4) 0.1245(5) 0.0413(18) Uani 0.641(4) 1 d . . P B 1
H48A H 0.035135 0.820280 0.178274 0.050 Uiso 0.641(4) 1 calc R U P B 1
H48B H 0.091621 0.822051 0.143138 0.050 Uiso 0.641(4) 1 calc R U P B 1
C49 C 0.0240(3) 0.8717(4) 0.0525(6) 0.0489(18) Uani 0.641(4) 1 d . . P B 1
H49A H -0.016073 0.859473 0.028104 0.059 Uiso 0.641(4) 1 calc R U P B 1
H49B H 0.025769 0.920166 0.081417 0.059 Uiso 0.641(4) 1 calc R U P B 1
C50 C 0.0522(5) 0.8751(6) -0.0218(7) 0.068(2) Uani 0.641(4) 1 d . . P B 1
H50A H 0.034319 0.912584 -0.064828 0.102 Uiso 0.641(4) 1 calc R U P B 1
H50B H 0.049232 0.827753 -0.052095 0.102 Uiso 0.641(4) 1 calc R U P B 1
H50C H 0.091788 0.887387 0.002005 0.102 Uiso 0.641(4) 1 calc R U P B 1
C48' C 0.0464(10) 0.8172(6) 0.0883(10) 0.0413(18) Uani 0.359(4) 1 d D . P B 2
H48C H 0.022346 0.839802 0.124332 0.050 Uiso 0.359(4) 1 calc R U P B 2
H48D H 0.085949 0.828686 0.117644 0.050 Uiso 0.359(4) 1 calc R U P B 2
C49' C 0.0321(6) 0.8482(8) -0.0043(13) 0.0489(18) Uani 0.359(4) 1 d . . P B 2
H49C H -0.007858 0.839041 -0.033178 0.059 Uiso 0.359(4) 1 calc R U P B 2
H49D H 0.055316 0.825054 -0.041330 0.059 Uiso 0.359(4) 1 calc R U P B 2
C50' C 0.0435(8) 0.9302(9) 0.0029(12) 0.068(2) Uani 0.359(4) 1 d . . P B 2
H50D H 0.039080 0.950755 -0.057522 0.102 Uiso 0.359(4) 1 calc R U P B 2
H50E H 0.081807 0.938862 0.038277 0.102 Uiso 0.359(4) 1 calc R U P B 2
H50F H 0.016810 0.953590 0.032597 0.102 Uiso 0.359(4) 1 calc R U P B 2
O19 O 0.5211(7) 0.5127(11) 0.5294(17) 0.238(12) Uiso 0.5 1 d D . P . .
C51 C 0.4787(14) 0.4155(13) 0.425(2) 0.421(15) Uiso 1 1 d D . . C -1
H51A H 0.486299 0.365125 0.410076 0.631 Uiso 1 1 calc R U . C -1
H51B H 0.443297 0.417348 0.443888 0.631 Uiso 1 1 calc R U . C -1
H51C H 0.475992 0.446467 0.371973 0.631 Uiso 1 1 calc R U . C -1
C52 C 0.5257(12) 0.4423(10) 0.501(2) 0.421(15) Uiso 1 1 d D . . C -1
H52A H 0.528672 0.409294 0.552735 0.505 Uiso 1 1 calc R U . C -1
H52B H 0.561262 0.438318 0.481052 0.505 Uiso 1 1 calc R U . C -1


_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 N2 1.722(3) . ?
Mo1 O6 1.931(3) . ?
Mo1 N1 1.980(3) . ?
Mo1 O7 2.000(3) . ?
Mo1 O8 2.010(3) . ?
Mo1 O1 2.226(2) . ?
Mo2 N3 1.698(12) . ?
Mo2 N3' 1.786(14) . ?
Mo2 O13 1.920(3) . ?
Mo2 O9 1.945(3) . ?
Mo2 O16 2.007(3) . ?
Mo2 N1 2.046(4) . ?
Mo2 O1 2.211(2) . ?
Mo3 O2 1.687(3) . ?
Mo3 O11 1.891(3) . ?
Mo3 O12 1.892(3) . ?
Mo3 O9 1.916(3) . ?
Mo3 O10 1.954(3) . ?
Mo3 O1 2.433(2) . ?
Mo4 O3 1.689(3) . ?
Mo4 O14 1.905(3) . ?
Mo4 O10 1.906(3) . ?
Mo4 O6 1.932(3) . ?
Mo4 O13 1.941(3) . ?
Mo4 O1 2.343(2) . ?
Mo5 O4 1.689(3) . ?
Mo5 O7 1.864(3) . ?
Mo5 O15 1.883(3) . ?
Mo5 O14 1.947(3) . ?
Mo5 O11 1.961(3) . ?
Mo5 O1 2.417(2) . ?
Mo6 O5 1.701(3) . ?
Mo6 O16 1.867(3) . ?
Mo6 O8 1.873(3) . ?
Mo6 O15 1.966(3) . ?
Mo6 O12 1.993(3) . ?
Mo6 O1 2.323(2) . ?
O17 N4 1.229(9) . ?
O18 N4 1.230(9) . ?
O17' N4' 1.228(9) . ?
O18' N4' 1.226(10) . ?
N1 C1 1.410(5) . ?
N2 C7 1.449(5) . ?
N3 C13 1.455(14) . ?
N4 C4 1.479(8) . ?
N3' C13' 1.455(10) . ?
N4' C4 1.470(9) . ?
C1 C6 1.398(7) . ?
C1 C2 1.403(7) . ?
C2 C3 1.371(8) . ?
C3 C4 1.388(9) . ?
C4 C5 1.373(9) . ?
C5 C6 1.379(7) . ?
C7 C8 1.498(7) . ?
C7 C12 1.511(7) . ?
C8 C9 1.496(9) . ?
C9 C10 1.506(10) . ?
C10 C11 1.533(11) . ?
C11 C12 1.545(10) . ?
C13 C14 1.535(8) . ?
C13 C18 1.536(9) . ?
C14 C15 1.561(9) . ?
C15 C16 1.535(9) . ?
C16 C17 1.509(9) . ?
C17 C18 1.551(9) . ?
C13' C18' 1.522(9) . ?
C13' C14' 1.546(9) . ?
C14' C15' 1.535(10) . ?
C15' C16' 1.541(10) . ?
C16' C17' 1.549(10) . ?
C17' C18' 1.530(10) . ?
N5 C27 1.504(7) . ?
N5 C23 1.514(8) . ?
N5 C19 1.520(7) . ?
N5 C31 1.523(9) . ?
N5 C31' 1.573(18) . ?
C19 C20 1.508(8) . ?
C20 C21 1.528(9) . ?
C21 C22 1.520(11) . ?
C23 C24 1.493(8) . ?
C24 C25 1.485(16) . ?
C24 C25' 1.528(10) . ?
C25 C26 1.519(19) . ?
C25' C26' 1.527(10) . ?
C27 C28 1.46(2) . ?
C27 C28' 1.47(4) . ?
C28 C29 1.56(2) . ?
C29 C30 1.484(9) . ?
C31 C32 1.488(13) . ?
C32 C33 1.553(12) . ?
C33 C34 1.505(14) . ?
C28' C29' 1.55(4) . ?
C29' C30' 1.502(10) . ?
C31' C32' 1.48(2) . ?
C32' C33' 1.60(2) . ?
C33' C34' 1.52(3) . ?
N6 C47 1.509(6) . ?
N6 C35 1.513(6) . ?
N6 C39 1.520(5) . ?
N6 C43 1.527(5) . ?
C35 C36 1.504(6) . ?
C36 C37 1.531(7) . ?
C37 C38 1.496(7) . ?
C39 C40 1.498(11) . ?
C39 C40' 1.538(10) . ?
C40 C41 1.539(12) . ?
C41 C42 1.497(15) . ?
C40' C41' 1.54(3) . ?
C41' C42' 1.52(3) . ?
C43 C44 1.507(8) . ?
C44 C45 1.512(7) . ?
C45 C46 1.509(10) . ?
C47 C48' 1.514(9) . ?
C47 C48 1.565(10) . ?
C48 C49 1.550(11) . ?
C49 C50 1.467(14) . ?
C48' C49' 1.49(2) . ?
C49' C50' 1.53(2) . ?
O19 O19 1.29(3) 3_666 ?
O19 C52 1.377(9) . ?
O19 C52 1.402(9) 3_666 ?
C51 C52 1.509(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Mo1 O6 102.39(15) . . ?
N2 Mo1 N1 101.97(16) . . ?
O6 Mo1 N1 91.15(14) . . ?
N2 Mo1 O7 100.27(14) . . ?
O6 Mo1 O7 87.71(12) . . ?
N1 Mo1 O7 157.44(13) . . ?
N2 Mo1 O8 102.36(15) . . ?
O6 Mo1 O8 155.00(11) . . ?
N1 Mo1 O8 87.25(14) . . ?
O7 Mo1 O8 84.39(12) . . ?
N2 Mo1 O1 178.66(14) . . ?
O6 Mo1 O1 78.32(10) . . ?
N1 Mo1 O1 79.12(12) . . ?
O7 Mo1 O1 78.58(10) . . ?
O8 Mo1 O1 76.87(10) . . ?
N3 Mo2 O13 98.9(5) . . ?
N3' Mo2 O13 110.3(8) . . ?
N3 Mo2 O9 98.7(5) . . ?
N3' Mo2 O9 108.4(7) . . ?
O13 Mo2 O9 90.25(13) . . ?
N3 Mo2 O16 105.2(5) . . ?
N3' Mo2 O16 93.4(7) . . ?
O13 Mo2 O16 155.93(12) . . ?
O9 Mo2 O16 86.27(13) . . ?
N3 Mo2 N1 103.4(5) . . ?
N3' Mo2 N1 92.7(6) . . ?
O13 Mo2 N1 89.13(14) . . ?
O9 Mo2 N1 157.69(13) . . ?
O16 Mo2 N1 85.26(14) . . ?
N3 Mo2 O1 177.5(3) . . ?
N3' Mo2 O1 167.0(5) . . ?
O13 Mo2 O1 79.10(11) . . ?
O9 Mo2 O1 79.85(11) . . ?
O16 Mo2 O1 76.84(10) . . ?
N1 Mo2 O1 78.13(11) . . ?
O2 Mo3 O11 104.20(16) . . ?
O2 Mo3 O12 103.84(15) . . ?
O11 Mo3 O12 88.46(13) . . ?
O2 Mo3 O9 103.61(16) . . ?
O11 Mo3 O9 152.10(12) . . ?
O12 Mo3 O9 87.09(13) . . ?
O2 Mo3 O10 105.20(14) . . ?
O11 Mo3 O10 85.34(14) . . ?
O12 Mo3 O10 150.94(12) . . ?
O9 Mo3 O10 85.30(14) . . ?
O2 Mo3 O1 178.48(15) . . ?
O11 Mo3 O1 77.31(10) . . ?
O12 Mo3 O1 76.06(10) . . ?
O9 Mo3 O1 74.88(10) . . ?
O10 Mo3 O1 74.88(10) . . ?
O3 Mo4 O14 103.51(17) . . ?
O3 Mo4 O10 103.95(14) . . ?
O14 Mo4 O10 87.42(14) . . ?
O3 Mo4 O6 102.66(14) . . ?
O14 Mo4 O6 86.72(12) . . ?
O10 Mo4 O6 153.38(12) . . ?
O3 Mo4 O13 103.49(17) . . ?
O14 Mo4 O13 152.98(12) . . ?
O10 Mo4 O13 87.09(14) . . ?
O6 Mo4 O13 86.44(12) . . ?
O3 Mo4 O1 177.81(14) . . ?
O14 Mo4 O1 77.55(10) . . ?
O10 Mo4 O1 77.95(11) . . ?
O6 Mo4 O1 75.43(10) . . ?
O13 Mo4 O1 75.43(11) . . ?
O4 Mo5 O7 105.47(15) . . ?
O4 Mo5 O15 104.67(16) . . ?
O7 Mo5 O15 89.91(13) . . ?
O4 Mo5 O14 104.37(16) . . ?
O7 Mo5 O14 87.27(12) . . ?
O15 Mo5 O14 150.51(12) . . ?
O4 Mo5 O11 101.65(15) . . ?
O7 Mo5 O11 152.72(12) . . ?
O15 Mo5 O11 86.00(12) . . ?
O14 Mo5 O11 83.25(12) . . ?
O4 Mo5 O1 178.07(14) . . ?
O7 Mo5 O1 76.36(10) . . ?
O15 Mo5 O1 75.83(10) . . ?
O14 Mo5 O1 74.97(10) . . ?
O11 Mo5 O1 76.49(10) . . ?
O5 Mo6 O16 104.50(17) . . ?
O5 Mo6 O8 105.31(15) . . ?
O16 Mo6 O8 92.31(14) . . ?
O5 Mo6 O15 101.73(16) . . ?
O16 Mo6 O15 152.92(13) . . ?
O8 Mo6 O15 87.17(13) . . ?
O5 Mo6 O12 100.45(15) . . ?
O16 Mo6 O12 86.61(13) . . ?
O8 Mo6 O12 153.62(12) . . ?
O15 Mo6 O12 82.12(12) . . ?
O5 Mo6 O1 177.12(14) . . ?
O16 Mo6 O1 76.79(11) . . ?
O8 Mo6 O1 77.11(11) . . ?
O15 Mo6 O1 76.71(10) . . ?
O12 Mo6 O1 76.99(10) . . ?
Mo2 O1 Mo1 94.48(9) . . ?
Mo2 O1 Mo6 91.88(9) . . ?
Mo1 O1 Mo6 91.67(8) . . ?
Mo2 O1 Mo4 90.85(9) . . ?
Mo1 O1 Mo4 91.06(9) . . ?
Mo6 O1 Mo4 175.97(12) . . ?
Mo2 O1 Mo5 176.01(12) . . ?
Mo1 O1 Mo5 89.46(8) . . ?
Mo6 O1 Mo5 88.63(8) . . ?
Mo4 O1 Mo5 88.44(8) . . ?
Mo2 O1 Mo3 89.43(8) . . ?
Mo1 O1 Mo3 176.02(12) . . ?
Mo6 O1 Mo3 88.91(8) . . ?
Mo4 O1 Mo3 88.17(8) . . ?
Mo5 O1 Mo3 86.62(8) . . ?
Mo1 O6 Mo4 115.16(13) . . ?
Mo5 O7 Mo1 115.60(13) . . ?
Mo6 O8 Mo1 114.30(13) . . ?
Mo3 O9 Mo2 115.82(14) . . ?
Mo4 O10 Mo3 118.84(14) . . ?
Mo3 O11 Mo5 119.42(14) . . ?
Mo3 O12 Mo6 118.05(14) . . ?
Mo2 O13 Mo4 114.38(14) . . ?
Mo4 O14 Mo5 119.02(14) . . ?
Mo5 O15 Mo6 118.71(14) . . ?
Mo6 O16 Mo2 114.49(14) . . ?
C1 N1 Mo1 125.8(3) . . ?
C1 N1 Mo2 125.7(3) . . ?
Mo1 N1 Mo2 108.01(15) . . ?
C7 N2 Mo1 173.6(3) . . ?
C13 N3 Mo2 172.2(13) . . ?
O17 N4 O18 123(2) . . ?
O17 N4 C4 124(2) . . ?
O18 N4 C4 113(2) . . ?
C13' N3' Mo2 167.9(13) . . ?
O18' N4' O17' 124(3) . . ?
O18' N4' C4 123(3) . . ?
O17' N4' C4 112(3) . . ?
C6 C1 C2 118.4(5) . . ?
C6 C1 N1 120.9(4) . . ?
C2 C1 N1 120.7(5) . . ?
C3 C2 C1 120.4(5) . . ?
C2 C3 C4 119.6(5) . . ?
C5 C4 C3 121.6(5) . . ?
C5 C4 N4' 127.5(11) . . ?
C3 C4 N4' 110.9(10) . . ?
C5 C4 N4 111.8(8) . . ?
C3 C4 N4 126.7(8) . . ?
C4 C5 C6 118.7(5) . . ?
C5 C6 C1 121.4(5) . . ?
N2 C7 C8 111.0(4) . . ?
N2 C7 C12 109.4(4) . . ?
C8 C7 C12 112.1(4) . . ?
C9 C8 C7 112.5(5) . . ?
C8 C9 C10 112.3(5) . . ?
C9 C10 C11 109.1(5) . . ?
C10 C11 C12 109.9(5) . . ?
C7 C12 C11 110.7(5) . . ?
N3 C13 C14 111.3(8) . . ?
N3 C13 C18 111.0(11) . . ?
C14 C13 C18 108.5(10) . . ?
C13 C14 C15 98.5(9) . . ?
C16 C15 C14 129.8(11) . . ?
C17 C16 C15 111.2(12) . . ?
C16 C17 C18 96.5(12) . . ?
C13 C18 C17 132.9(13) . . ?
N3' C13' C18' 108.0(12) . . ?
N3' C13' C14' 118.4(12) . . ?
C18' C13' C14' 121.5(11) . . ?
C15' C14' C13' 102.1(11) . . ?
C14' C15' C16' 108.6(12) . . ?
C15' C16' C17' 116.2(16) . . ?
C18' C17' C16' 107.0(14) . . ?
C13' C18' C17' 104.9(13) . . ?
C27 N5 C23 109.7(4) . . ?
C27 N5 C19 111.5(4) . . ?
C23 N5 C19 105.7(4) . . ?
C27 N5 C31 117.5(6) . . ?
C23 N5 C31 102.1(5) . . ?
C19 N5 C31 109.4(5) . . ?
C27 N5 C31' 94.3(8) . . ?
C23 N5 C31' 123.4(7) . . ?
C19 N5 C31' 111.8(9) . . ?
C20 C19 N5 115.5(5) . . ?
C19 C20 C21 111.0(6) . . ?
C22 C21 C20 111.1(7) . . ?
C24 C23 N5 116.6(5) . . ?
C25 C24 C23 108.3(8) . . ?
C23 C24 C25' 120.0(14) . . ?
C24 C25 C26 114.7(16) . . ?
C26' C25' C24 112(3) . . ?
C28 C27 N5 114.2(7) . . ?
C28' C27 N5 129.6(14) . . ?
C27 C28 C29 108.1(11) . . ?
C30 C29 C28 111.6(13) . . ?
C32 C31 N5 115.6(7) . . ?
C31 C32 C33 107.7(8) . . ?
C34 C33 C32 109.4(10) . . ?
C27 C28' C29' 117(3) . . ?
C30' C29' C28' 115(3) . . ?
C32' C31' N5 108.9(14) . . ?
C31' C32' C33' 109.8(14) . . ?
C34' C33' C32' 109.0(17) . . ?
C47 N6 C35 111.6(3) . . ?
C47 N6 C39 106.6(3) . . ?
C35 N6 C39 111.2(4) . . ?
C47 N6 C43 111.2(4) . . ?
C35 N6 C43 106.4(3) . . ?
C39 N6 C43 110.0(3) . . ?
C36 C35 N6 117.3(4) . . ?
C35 C36 C37 109.5(4) . . ?
C38 C37 C36 114.9(4) . . ?
C40 C39 N6 122.1(6) . . ?
N6 C39 C40' 106.7(9) . . ?
C39 C40 C41 109.7(8) . . ?
C42 C41 C40 111.4(9) . . ?
C39 C40' C41' 107.5(14) . . ?
C42' C41' C40' 115.1(14) . . ?
C44 C43 N6 117.3(4) . . ?
C43 C44 C45 110.1(5) . . ?
C46 C45 C44 112.3(6) . . ?
N6 C47 C48' 130.3(7) . . ?
N6 C47 C48 110.2(4) . . ?
C49 C48 C47 110.5(6) . . ?
C50 C49 C48 112.5(7) . . ?
C49' C48' C47 111.0(11) . . ?
C48' C49' C50' 108.1(13) . . ?
O19 O19 C52 63.4(7) 3_666 . ?
O19 O19 C52 61.5(8) 3_666 3_666 ?
C52 O19 C52 124.8(10) . 3_666 ?
O19 C52 C51 116.4(10) . . ?

_refine_diff_density_max         1.955
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.109



_chemical_properties_physical    Moisture-sensitive
