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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_c2c
_database_code_depnum_ccdc_archive 'CCDC 1991108'
loop_
_audit_author_name
_audit_author_address
'Dae Young Bae'
;Pohang University of Science and Technology
South Korea
;
_audit_update_record             
;
2021-09-10 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_audit_creation_date             2021-09-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H91 Mo N3 O3, C4 H10 O'
_chemical_formula_sum            'C72 H101 Mo N3 O4'
_chemical_formula_weight         1168.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0028 0.0014 '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'
Mo Mo -2.3164 0.6165 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0054 0.0027 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0097 0.0052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   39.948(8)
_cell_length_b                   9.4800(19)
_cell_length_c                   36.213(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.22(3)
_cell_angle_gamma                90
_cell_volume                     13537(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    89521
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.062
_cell_measurement_theta_min      1.058
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5024
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0968
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            89521
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_theta_full        23.328
_diffrn_reflns_theta_max         33.062
_diffrn_reflns_theta_min         1.058
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.660
_diffrn_source                   'PLSII 2D bending magnet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22119
_reflns_number_total             27164
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.752
_refine_diff_density_min         -1.163
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.00210(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         27164
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0655
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1170P)²+5.7883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1926
_refine_ls_wR_factor_ref         0.2003
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C51(H51), C54(H54), C10(H10), C35(H35), C13(H13), C7(H7), C57(H57), C32(H32),
 C29(H29)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C66(H66A,H66B), C44(H44A,H44B), C71(H71A,H71B), C70(H70A,H70B)
2.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C63(H63), C18(H18), C17(H17), C2(H2), C46(H46), C24(H24), C39(H39),
 C50(H50), C41(H41), C6(H6), C62(H62), C61(H61), C40(H40), C28(H28)
2.d Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C37(H37A,H37B,H37C), C53(H53A,H53B,H53C), C52(H52A,H52B,
 H52C), C11(H11A,H11B,H11C), C9(H9A,H9B,H9C), C15(H15A,H15B,H15C), C8(H8A,H8B,
 H8C), C56(H56A,H56B,H56C), C12(H12A,H12B,H12C), C59(H59A,H59B,H59C), C14(H14A,
 H14B,H14C), C36(H36A,H36B,H36C), C58(H58A,H58B,H58C), C69(H69A,H69B,H69C),
 C72(H72A,H72B,H72C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C67(H67A,H67B,
 H67C), C33(H33A,H33B,H33C), C68(H68A,H68B,H68C), C34(H34A,H34B,H34C)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.58969(2) 0.38201(2) 0.69001(2) 0.01508(5) Uani 1 1 d . . . . .
O1 O 0.63538(3) 0.44708(13) 0.71116(3) 0.0160(2) Uani 1 1 d . . . . .
O2 O 0.56120(3) 0.42487(14) 0.64250(3) 0.0179(2) Uani 1 1 d . . . . .
O3 O 0.62759(3) 0.24657(15) 0.55536(3) 0.0195(2) Uani 1 1 d . . . . .
H3 H 0.626403 0.235893 0.532717 0.029 Uiso 1 1 calc GR . . . .
O4 O 0.59828(3) 0.25016(18) 0.48297(4) 0.0285(3) Uani 1 1 d . . . . .
N1 N 0.62125(3) 0.27740(14) 0.64790(3) 0.0125(2) Uani 1 1 d . . . . .
N3 N 0.56838(4) 0.5009(2) 0.72254(5) 0.0283(3) Uani 1 1 d . . . . .
C20 C 0.67548(4) 0.27732(15) 0.69551(4) 0.0128(2) Uani 1 1 d . . . . .
N2 N 0.57985(4) 0.22538(19) 0.70499(4) 0.0249(3) Uani 1 1 d . . . . .
C48 C 0.68415(4) 0.17816(17) 0.51604(4) 0.0153(2) Uani 1 1 d . . . . .
C45 C 0.68637(4) 0.03615(17) 0.44814(4) 0.0153(2) Uani 1 1 d . . . . .
C19 C 0.70933(4) 0.23510(16) 0.69962(4) 0.0153(2) Uani 1 1 d . . . . .
H19 H 0.714912 0.154036 0.687484 0.018 Uiso 1 1 calc R . . . .
C22 C 0.64911(4) 0.19448(15) 0.67018(4) 0.0135(2) Uani 1 1 d . . . . .
H22A H 0.660432 0.141011 0.652960 0.016 Uiso 1 1 calc R . . . .
H22B H 0.639046 0.127141 0.685336 0.016 Uiso 1 1 calc R . . . .
C21 C 0.66729(4) 0.39900(15) 0.71434(4) 0.0126(2) Uani 1 1 d . . . . .
C16 C 0.69308(4) 0.48015(15) 0.73543(4) 0.0136(2) Uani 1 1 d . . . . .
C49 C 0.68659(4) 0.25538(17) 0.48329(4) 0.0158(3) Uani 1 1 d . . . . .
C64 C 0.66406(4) 0.35329(16) 0.60518(4) 0.0142(2) Uani 1 1 d . . . . .
C42 C 0.56723(4) 0.23051(17) 0.60145(4) 0.0150(2) Uani 1 1 d . . . . .
C63 C 0.69663(4) 0.39533(17) 0.62115(5) 0.0174(3) Uani 1 1 d . . . . .
H63 H 0.699738 0.444591 0.643649 0.021 Uiso 1 1 calc R . . . .
C3 C 0.68026(4) 0.73818(16) 0.72832(4) 0.0157(2) Uani 1 1 d . . . . .
C43 C 0.54927(4) 0.34651(18) 0.61215(4) 0.0156(2) Uani 1 1 d . . . . .
C65 C 0.65969(4) 0.28384(17) 0.57041(4) 0.0151(2) Uani 1 1 d . . . . .
C47 C 0.68107(4) 0.02973(17) 0.51439(4) 0.0162(3) Uani 1 1 d . . . . .
C4 C 0.68438(4) 0.61849(15) 0.75148(4) 0.0144(2) Uani 1 1 d . . . . .
C18 C 0.73494(4) 0.31154(17) 0.72147(5) 0.0174(3) Uani 1 1 d . . . . .
H18 H 0.757309 0.280614 0.724464 0.021 Uiso 1 1 calc R . . . .
C5 C 0.68078(4) 0.63029(16) 0.78931(5) 0.0171(3) Uani 1 1 d . . . . .
C26 C 0.49890(4) 0.50634(18) 0.60493(4) 0.0173(3) Uani 1 1 d . . . . .
C17 C 0.72660(4) 0.43510(17) 0.73879(4) 0.0163(3) Uani 1 1 d . . . . .
H17 H 0.743670 0.488189 0.752798 0.020 Uiso 1 1 calc R . . . .
C2 C 0.67359(4) 0.86845(16) 0.74362(5) 0.0172(3) Uani 1 1 d . . . . .
H2 H 0.671102 0.947811 0.728323 0.021 Uiso 1 1 calc R . . . .
C60 C 0.68760(4) 0.25295(17) 0.55271(4) 0.0157(3) Uani 1 1 d . . . . .
C46 C 0.68236(4) -0.03834(17) 0.48044(4) 0.0167(3) Uani 1 1 d . . . . .
H46 H 0.680495 -0.136089 0.479306 0.020 Uiso 1 1 calc R . . . .
C1 C 0.67056(4) 0.88242(16) 0.78148(5) 0.0173(3) Uani 1 1 d . . . . .
C38 C 0.51816(4) 0.38833(17) 0.59063(5) 0.0176(3) Uani 1 1 d . . . . .
C24 C 0.45396(5) 0.5845(2) 0.63772(5) 0.0228(3) Uani 1 1 d . . . . .
H24 H 0.435439 0.563444 0.649365 0.027 Uiso 1 1 calc R . . . .
C66 C 0.63415(4) 0.39075(15) 0.62442(4) 0.0141(2) Uani 1 1 d . . . . .
H66A H 0.640457 0.471903 0.640330 0.017 Uiso 1 1 calc R . . . .
H66B H 0.615522 0.419563 0.605334 0.017 Uiso 1 1 calc R . . . .
C39 C 0.50588(4) 0.3135(2) 0.55831(5) 0.0212(3) Uani 1 1 d . . . . .
H39 H 0.485535 0.340637 0.543838 0.025 Uiso 1 1 calc R . . . .
C50 C 0.68792(4) 0.18255(17) 0.45006(4) 0.0158(3) Uani 1 1 d . . . . .
H50 H 0.689910 0.233452 0.428567 0.019 Uiso 1 1 calc R . . . .
C41 C 0.55416(4) 0.15867(19) 0.56879(5) 0.0186(3) Uani 1 1 d . . . . .
H41 H 0.566109 0.082618 0.561204 0.022 Uiso 1 1 calc R . . . .
C25 C 0.47087(4) 0.47431(19) 0.62273(5) 0.0201(3) Uani 1 1 d . . . . .
C44 C 0.59899(4) 0.17375(16) 0.62480(4) 0.0150(2) Uani 1 1 d . . . . .
H44A H 0.592410 0.102210 0.641400 0.018 Uiso 1 1 calc R . . . .
H44B H 0.612304 0.127347 0.608193 0.018 Uiso 1 1 calc R . . . .
C27 C 0.50927(4) 0.64736(19) 0.60235(5) 0.0189(3) Uani 1 1 d . . . . .
C51 C 0.68793(4) -0.04139(17) 0.41189(4) 0.0175(3) Uani 1 1 d . . . . .
H51 H 0.692070 0.028393 0.393168 0.021 Uiso 1 1 calc R . . . .
C54 C 0.68762(5) 0.41582(18) 0.48364(5) 0.0194(3) Uani 1 1 d . . . . .
H54 H 0.681672 0.447346 0.507528 0.023 Uiso 1 1 calc R . . . .
C23 C 0.46399(5) 0.7244(2) 0.63573(5) 0.0231(3) Uani 1 1 d . . . . .
C10 C 0.68362(5) 0.72809(17) 0.68707(4) 0.0189(3) Uani 1 1 d . . . . .
H10 H 0.686271 0.628076 0.681337 0.023 Uiso 1 1 calc R . . . .
C6 C 0.67391(4) 0.76219(18) 0.80344(5) 0.0188(3) Uani 1 1 d . . . . .
H6 H 0.671511 0.769609 0.828489 0.023 Uiso 1 1 calc R . . . .
C62 C 0.72463(4) 0.3648(2) 0.60396(5) 0.0210(3) Uani 1 1 d . . . . .
H62 H 0.746276 0.392063 0.615088 0.025 Uiso 1 1 calc R . . . .
C61 C 0.71986(4) 0.2934(2) 0.57016(5) 0.0200(3) Uani 1 1 d . . . . .
H61 H 0.738562 0.272023 0.558846 0.024 Uiso 1 1 calc R . . . .
C35 C 0.53961(4) 0.6862(2) 0.58376(5) 0.0218(3) Uani 1 1 d . . . . .
H35 H 0.551089 0.598463 0.578830 0.026 Uiso 1 1 calc R . . . .
C13 C 0.68339(5) 0.50377(18) 0.81534(5) 0.0225(3) Uani 1 1 d . . . . .
H13 H 0.688710 0.420938 0.801165 0.027 Uiso 1 1 calc R . . . .
C40 C 0.52358(4) 0.1984(2) 0.54724(5) 0.0219(3) Uani 1 1 d . . . . .
H40 H 0.515037 0.148543 0.525662 0.026 Uiso 1 1 calc R . . . .
C7 C 0.66532(5) 1.02356(18) 0.79924(5) 0.0203(3) Uani 1 1 d . . . . .
H7 H 0.659133 1.004372 0.823872 0.024 Uiso 1 1 calc R . . . .
C55 C 0.66176(5) 0.4802(2) 0.45230(6) 0.0277(4) Uani 1 1 d . . . . .
H55A H 0.668353 0.459529 0.428523 0.042 Uiso 1 1 calc GR . . . .
H55B H 0.660969 0.580516 0.455612 0.042 Uiso 1 1 calc GR . . . .
H55C H 0.639757 0.440739 0.453137 0.042 Uiso 1 1 calc GR . . . .
C28 C 0.49155(5) 0.75369(19) 0.61753(5) 0.0224(3) Uani 1 1 d . . . . .
H28 H 0.498267 0.846917 0.615493 0.027 Uiso 1 1 calc R . . . .
C37 C 0.52837(5) 0.7597(2) 0.54626(5) 0.0268(4) Uani 1 1 d . . . . .
H37A H 0.514317 0.696966 0.529660 0.040 Uiso 1 1 calc GR . . . .
H37B H 0.547967 0.785024 0.535467 0.040 Uiso 1 1 calc GR . . . .
H37C H 0.515764 0.843144 0.550095 0.040 Uiso 1 1 calc GR . . . .
C53 C 0.65392(5) -0.1132(2) 0.39771(5) 0.0248(3) Uani 1 1 d . . . . .
H53A H 0.649289 -0.182314 0.415606 0.037 Uiso 1 1 calc GR . . . .
H53B H 0.654981 -0.158607 0.374220 0.037 Uiso 1 1 calc GR . . . .
H53C H 0.636201 -0.043818 0.394413 0.037 Uiso 1 1 calc GR . . . .
C52 C 0.71705(5) -0.1483(2) 0.41616(5) 0.0247(3) Uani 1 1 d . . . . .
H52A H 0.737858 -0.101971 0.426350 0.037 Uiso 1 1 calc GR . . . .
H52B H 0.718996 -0.187176 0.392119 0.037 Uiso 1 1 calc GR . . . .
H52C H 0.712540 -0.222608 0.432674 0.037 Uiso 1 1 calc GR . . . .
C57 C 0.67613(4) -0.05816(18) 0.54833(4) 0.0195(3) Uani 1 1 d . . . . .
H57 H 0.676328 0.006330 0.569517 0.023 Uiso 1 1 calc R . . . .
C11 C 0.65227(6) 0.7810(2) 0.66161(5) 0.0298(4) Uani 1 1 d . . . . .
H11A H 0.632704 0.731127 0.666993 0.045 Uiso 1 1 calc GR . . . .
H11B H 0.654746 0.765405 0.635997 0.045 Uiso 1 1 calc GR . . . .
H11C H 0.649515 0.880108 0.665731 0.045 Uiso 1 1 calc GR . . . .
C9 C 0.69863(6) 1.10625(19) 0.80574(6) 0.0263(4) Uani 1 1 d . . . . .
H9A H 0.715842 1.050880 0.820669 0.040 Uiso 1 1 calc GR . . . .
H9B H 0.695462 1.192756 0.818525 0.040 Uiso 1 1 calc GR . . . .
H9C H 0.705484 1.127021 0.782102 0.040 Uiso 1 1 calc GR . . . .
C15 C 0.71176(6) 0.5215(3) 0.84872(6) 0.0346(4) Uani 1 1 d . . . . .
H15A H 0.732930 0.535478 0.839893 0.052 Uiso 1 1 calc GR . . . .
H15B H 0.713145 0.438330 0.864020 0.052 Uiso 1 1 calc GR . . . .
H15C H 0.707030 0.601725 0.863205 0.052 Uiso 1 1 calc GR . . . .
C8 C 0.63652(6) 1.1092(2) 0.77726(6) 0.0288(4) Uani 1 1 d . . . . .
H8A H 0.643021 1.140828 0.754238 0.043 Uiso 1 1 calc GR . . . .
H8B H 0.631802 1.189350 0.791796 0.043 Uiso 1 1 calc GR . . . .
H8C H 0.616602 1.051414 0.771897 0.043 Uiso 1 1 calc GR . . . .
C32 C 0.46079(5) 0.3221(2) 0.62846(6) 0.0275(4) Uani 1 1 d . . . . .
H32 H 0.466660 0.266711 0.607556 0.033 Uiso 1 1 calc R . . . .
C56 C 0.72337(5) 0.4713(2) 0.48136(6) 0.0289(4) Uani 1 1 d . . . . .
H56A H 0.739361 0.429344 0.500895 0.043 Uiso 1 1 calc GR . . . .
H56B H 0.723765 0.571944 0.484280 0.043 Uiso 1 1 calc GR . . . .
H56C H 0.729322 0.447201 0.457495 0.043 Uiso 1 1 calc GR . . . .
C71 C 0.59627(6) 0.1390(3) 0.45623(6) 0.0334(5) Uani 1 1 d . . . . .
H71A H 0.617790 0.089475 0.459477 0.040 Uiso 1 1 calc R . . . .
H71B H 0.592575 0.179479 0.431309 0.040 Uiso 1 1 calc R . . . .
C70 C 0.57196(6) 0.3528(3) 0.47500(7) 0.0369(5) Uani 1 1 d . . . . .
H70A H 0.550114 0.309221 0.475740 0.044 Uiso 1 1 calc R . . . .
H70B H 0.571800 0.391562 0.450181 0.044 Uiso 1 1 calc R . . . .
C12 C 0.71539(6) 0.8048(3) 0.67894(6) 0.0330(4) Uani 1 1 d . . . . .
H12A H 0.713329 0.903876 0.683636 0.049 Uiso 1 1 calc GR . . . .
H12B H 0.717761 0.790646 0.653240 0.049 Uiso 1 1 calc GR . . . .
H12C H 0.734986 0.768101 0.694852 0.049 Uiso 1 1 calc GR . . . .
C59 C 0.70487(6) -0.1647(3) 0.55889(7) 0.0371(5) Uani 1 1 d . . . . .
H59A H 0.705094 -0.230025 0.538663 0.056 Uiso 1 1 calc GR . . . .
H59B H 0.701370 -0.215226 0.580930 0.056 Uiso 1 1 calc GR . . . .
H59C H 0.726159 -0.115787 0.563684 0.056 Uiso 1 1 calc GR . . . .
C29 C 0.44790(6) 0.8432(2) 0.65500(6) 0.0294(4) Uani 1 1 d . . . . .
H29 H 0.448680 0.928588 0.639896 0.035 Uiso 1 1 calc R . . . .
C14 C 0.64945(6) 0.4766(2) 0.82856(7) 0.0360(5) Uani 1 1 d . . . . .
H14A H 0.644158 0.554654 0.843517 0.054 Uiso 1 1 calc GR . . . .
H14B H 0.650965 0.391831 0.843223 0.054 Uiso 1 1 calc GR . . . .
H14C H 0.631941 0.466421 0.807246 0.054 Uiso 1 1 calc GR . . . .
C36 C 0.56504(5) 0.7773(3) 0.60904(6) 0.0365(5) Uani 1 1 d . . . . .
H36A H 0.555066 0.867485 0.612536 0.055 Uiso 1 1 calc GR . . . .
H36B H 0.584953 0.790157 0.597690 0.055 Uiso 1 1 calc GR . . . .
H36C H 0.571132 0.731738 0.632846 0.055 Uiso 1 1 calc GR . . . .
C58 C 0.64174(6) -0.1324(3) 0.54172(7) 0.0389(6) Uani 1 1 d . . . . .
H58A H 0.624083 -0.063848 0.535319 0.058 Uiso 1 1 calc GR . . . .
H58B H 0.638390 -0.181222 0.564063 0.058 Uiso 1 1 calc GR . . . .
H58C H 0.641154 -0.198841 0.521613 0.058 Uiso 1 1 calc GR . . . .
C69 C 0.57816(8) 0.4681(3) 0.50366(8) 0.0477(7) Uani 1 1 d . . . . .
H69A H 0.560089 0.535784 0.499165 0.072 Uiso 1 1 calc GR . . . .
H69B H 0.599307 0.513797 0.501943 0.072 Uiso 1 1 calc GR . . . .
H69C H 0.579060 0.428569 0.528200 0.072 Uiso 1 1 calc GR . . . .
C72 C 0.56826(7) 0.0337(3) 0.45921(9) 0.0471(6) Uani 1 1 d . . . . .
H72A H 0.569130 -0.041179 0.441550 0.071 Uiso 1 1 calc GR . . . .
H72B H 0.546670 0.080184 0.453906 0.071 Uiso 1 1 calc GR . . . .
H72C H 0.571237 -0.004511 0.484072 0.071 Uiso 1 1 calc GR . . . .
C30 C 0.41096(6) 0.8174(3) 0.65886(7) 0.0383(5) Uani 1 1 d . . . . .
H30A H 0.398384 0.791307 0.634986 0.057 Uiso 1 1 calc GR . . . .
H30B H 0.401505 0.901886 0.667546 0.057 Uiso 1 1 calc GR . . . .
H30C H 0.409721 0.742633 0.676478 0.057 Uiso 1 1 calc GR . . . .
C31 C 0.46897(8) 0.8717(3) 0.69371(7) 0.0394(5) Uani 1 1 d . . . . .
H31A H 0.469499 0.788262 0.708818 0.059 Uiso 1 1 calc GR . . . .
H31B H 0.458889 0.947553 0.705636 0.059 Uiso 1 1 calc GR . . . .
H31C H 0.491679 0.897037 0.690832 0.059 Uiso 1 1 calc GR . . . .
C67 C 0.57425(8) 0.6531(3) 0.72125(8) 0.0469(7) Uani 1 1 d . . . . .
H67A H 0.588252 0.673286 0.702689 0.070 Uiso 1 1 calc GR . . . .
H67B H 0.585431 0.684787 0.745266 0.070 Uiso 1 1 calc GR . . . .
H67C H 0.552932 0.700987 0.714948 0.070 Uiso 1 1 calc GR . . . .
C33 C 0.48243(7) 0.2649(3) 0.66508(8) 0.0439(6) Uani 1 1 d . . . . .
H33A H 0.506069 0.271452 0.663154 0.066 Uiso 1 1 calc GR . . . .
H33B H 0.476622 0.168111 0.668627 0.066 Uiso 1 1 calc GR . . . .
H33C H 0.477915 0.319878 0.685989 0.066 Uiso 1 1 calc GR . . . .
C68 C 0.54969(8) 0.4596(4) 0.75234(9) 0.0599(9) Uani 1 1 d . . . . .
H68A H 0.548493 0.358586 0.753458 0.090 Uiso 1 1 calc GR . . . .
H68B H 0.527164 0.497842 0.747305 0.090 Uiso 1 1 calc GR . . . .
H68C H 0.561113 0.495242 0.775824 0.090 Uiso 1 1 calc GR . . . .
C34 C 0.42381(7) 0.2995(3) 0.62952(13) 0.0621(10) Uani 1 1 d . . . . .
H34A H 0.417368 0.351749 0.649982 0.093 Uiso 1 1 calc GR . . . .
H34B H 0.419639 0.200948 0.632792 0.093 Uiso 1 1 calc GR . . . .
H34C H 0.410746 0.331450 0.606458 0.093 Uiso 1 1 calc GR . . . .


_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 O1 1.9622(12) . ?
Mo1 O2 1.9477(13) . ?
Mo1 N1 2.3484(13) . ?
Mo1 N3 1.9244(16) . ?
Mo1 N2 1.6499(17) . ?
O1 C21 1.3416(18) . ?
O2 C43 1.3487(19) . ?
O3 H3 0.8200 . ?
O3 C65 1.3574(19) . ?
O4 C71 1.425(3) . ?
O4 C70 1.428(3) . ?
N1 C22 1.4901(19) . ?
N1 C66 1.5112(19) . ?
N1 C44 1.489(2) . ?
N3 C67 1.464(4) . ?
N3 C68 1.461(3) . ?
C20 C19 1.395(2) . ?
C20 C22 1.503(2) . ?
C20 C21 1.405(2) . ?
C48 C49 1.410(2) . ?
C48 C47 1.413(2) . ?
C48 C60 1.492(2) . ?
C45 C46 1.398(2) . ?
C45 C50 1.390(2) . ?
C45 C51 1.514(2) . ?
C19 H19 0.9300 . ?
C19 C18 1.392(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C21 C16 1.409(2) . ?
C16 C4 1.498(2) . ?
C16 C17 1.392(2) . ?
C49 C50 1.396(2) . ?
C49 C54 1.521(2) . ?
C64 C63 1.395(2) . ?
C64 C65 1.407(2) . ?
C64 C66 1.519(2) . ?
C42 C43 1.401(2) . ?
C42 C41 1.392(2) . ?
C42 C44 1.507(2) . ?
C63 H63 0.9300 . ?
C63 C62 1.395(2) . ?
C3 C4 1.405(2) . ?
C3 C2 1.397(2) . ?
C3 C10 1.524(2) . ?
C43 C38 1.414(2) . ?
C65 C60 1.403(2) . ?
C47 C46 1.397(2) . ?
C47 C57 1.524(2) . ?
C4 C5 1.405(2) . ?
C18 H18 0.9300 . ?
C18 C17 1.394(2) . ?
C5 C6 1.395(2) . ?
C5 C13 1.519(2) . ?
C26 C38 1.496(2) . ?
C26 C25 1.412(2) . ?
C26 C27 1.407(3) . ?
C17 H17 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.402(2) . ?
C60 C61 1.395(2) . ?
C46 H46 0.9300 . ?
C1 C6 1.384(2) . ?
C1 C7 1.514(2) . ?
C38 C39 1.389(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.399(3) . ?
C24 C23 1.391(3) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C39 H39 0.9300 . ?
C39 C40 1.394(3) . ?
C50 H50 0.9300 . ?
C41 H41 0.9300 . ?
C41 C40 1.392(2) . ?
C25 C32 1.521(3) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C27 C35 1.523(2) . ?
C27 C28 1.394(2) . ?
C51 H51 0.9800 . ?
C51 C53 1.533(3) . ?
C51 C52 1.531(3) . ?
C54 H54 0.9800 . ?
C54 C55 1.534(3) . ?
C54 C56 1.536(3) . ?
C23 C28 1.399(2) . ?
C23 C29 1.520(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.517(3) . ?
C10 C12 1.532(3) . ?
C6 H6 0.9300 . ?
C62 H62 0.9300 . ?
C62 C61 1.385(2) . ?
C61 H61 0.9300 . ?
C35 H35 0.9800 . ?
C35 C37 1.528(3) . ?
C35 C36 1.523(3) . ?
C13 H13 0.9800 . ?
C13 C15 1.528(3) . ?
C13 C14 1.530(3) . ?
C40 H40 0.9300 . ?
C7 H7 0.9800 . ?
C7 C9 1.530(3) . ?
C7 C8 1.524(3) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C28 H28 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C57 H57 0.9800 . ?
C57 C59 1.531(3) . ?
C57 C58 1.528(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C32 H32 0.9800 . ?
C32 C33 1.560(4) . ?
C32 C34 1.499(3) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.516(4) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C69 1.500(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C29 H29 0.9800 . ?
C29 C30 1.524(3) . ?
C29 C31 1.539(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

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
O1 Mo1 N1 79.85(5) . . ?
O2 Mo1 O1 130.89(6) . . ?
O2 Mo1 N1 79.22(5) . . ?
N3 Mo1 O1 92.97(6) . . ?
N3 Mo1 O2 99.52(7) . . ?
N3 Mo1 N1 168.79(7) . . ?
N2 Mo1 O1 114.22(7) . . ?
N2 Mo1 O2 110.00(7) . . ?
N2 Mo1 N1 90.83(7) . . ?
N2 Mo1 N3 100.00(8) . . ?
C21 O1 Mo1 137.60(10) . . ?
C43 O2 Mo1 133.25(11) . . ?
C65 O3 H3 109.5 . . ?
C71 O4 C70 114.04(17) . . ?
C22 N1 Mo1 107.65(8) . . ?
C22 N1 C66 112.79(12) . . ?
C66 N1 Mo1 109.39(9) . . ?
C44 N1 Mo1 108.00(9) . . ?
C44 N1 C22 106.45(12) . . ?
C44 N1 C66 112.33(12) . . ?
C67 N3 Mo1 117.96(14) . . ?
C68 N3 Mo1 128.6(2) . . ?
C68 N3 C67 113.0(2) . . ?
C19 C20 C22 119.19(13) . . ?
C19 C20 C21 118.73(14) . . ?
C21 C20 C22 122.04(13) . . ?
C49 C48 C47 119.92(14) . . ?
C49 C48 C60 119.52(14) . . ?
C47 C48 C60 120.38(13) . . ?
C46 C45 C51 120.43(14) . . ?
C50 C45 C46 118.20(13) . . ?
C50 C45 C51 121.35(13) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 C20 121.52(14) . . ?
C18 C19 H19 119.2 . . ?
N1 C22 C20 116.40(12) . . ?
N1 C22 H22A 108.2 . . ?
N1 C22 H22B 108.2 . . ?
C20 C22 H22A 108.2 . . ?
C20 C22 H22B 108.2 . . ?
H22A C22 H22B 107.3 . . ?
O1 C21 C20 121.94(14) . . ?
O1 C21 C16 117.61(13) . . ?
C20 C21 C16 120.32(13) . . ?
C21 C16 C4 119.58(13) . . ?
C17 C16 C21 119.30(14) . . ?
C17 C16 C4 120.96(14) . . ?
C48 C49 C54 121.16(14) . . ?
C50 C49 C48 119.04(15) . . ?
C50 C49 C54 119.79(14) . . ?
C63 C64 C65 118.58(14) . . ?
C63 C64 C66 119.57(14) . . ?
C65 C64 C66 121.75(14) . . ?
C43 C42 C44 123.20(13) . . ?
C41 C42 C43 118.68(14) . . ?
C41 C42 C44 118.01(14) . . ?
C64 C63 H63 119.4 . . ?
C62 C63 C64 121.16(15) . . ?
C62 C63 H63 119.4 . . ?
C4 C3 C10 120.93(14) . . ?
C2 C3 C4 119.28(14) . . ?
C2 C3 C10 119.77(14) . . ?
O2 C43 C42 121.86(14) . . ?
O2 C43 C38 117.34(14) . . ?
C42 C43 C38 120.78(14) . . ?
O3 C65 C64 117.06(13) . . ?
O3 C65 C60 122.07(14) . . ?
C60 C65 C64 120.86(14) . . ?
C48 C47 C57 122.16(14) . . ?
C46 C47 C48 118.82(14) . . ?
C46 C47 C57 119.02(15) . . ?
C3 C4 C16 119.21(14) . . ?
C3 C4 C5 119.82(13) . . ?
C5 C4 C16 120.97(13) . . ?
C19 C18 H18 120.5 . . ?
C19 C18 C17 119.07(14) . . ?
C17 C18 H18 120.5 . . ?
C4 C5 C13 122.33(14) . . ?
C6 C5 C4 119.08(14) . . ?
C6 C5 C13 118.58(14) . . ?
C25 C26 C38 119.12(15) . . ?
C27 C26 C38 120.94(14) . . ?
C27 C26 C25 119.87(15) . . ?
C16 C17 C18 120.96(14) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C3 C2 H2 119.2 . . ?
C3 C2 C1 121.55(14) . . ?
C1 C2 H2 119.2 . . ?
C65 C60 C48 122.60(14) . . ?
C61 C60 C48 118.73(13) . . ?
C61 C60 C65 118.66(14) . . ?
C45 C46 H46 119.0 . . ?
C47 C46 C45 121.92(15) . . ?
C47 C46 H46 119.0 . . ?
C2 C1 C7 122.59(14) . . ?
C6 C1 C2 117.95(14) . . ?
C6 C1 C7 119.40(15) . . ?
C43 C38 C26 118.32(14) . . ?
C39 C38 C43 118.80(15) . . ?
C39 C38 C26 122.78(15) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C23 C24 C25 122.05(16) . . ?
N1 C66 C64 117.14(12) . . ?
N1 C66 H66A 108.0 . . ?
N1 C66 H66B 108.0 . . ?
C64 C66 H66A 108.0 . . ?
C64 C66 H66B 108.0 . . ?
H66A C66 H66B 107.3 . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 121.01(15) . . ?
C40 C39 H39 119.5 . . ?
C45 C50 C49 121.97(14) . . ?
C45 C50 H50 119.0 . . ?
C49 C50 H50 119.0 . . ?
C42 C41 H41 119.3 . . ?
C42 C41 C40 121.33(16) . . ?
C40 C41 H41 119.3 . . ?
C26 C25 C32 120.84(15) . . ?
C24 C25 C26 118.95(17) . . ?
C24 C25 C32 120.03(16) . . ?
N1 C44 C42 116.93(13) . . ?
N1 C44 H44A 108.1 . . ?
N1 C44 H44B 108.1 . . ?
C42 C44 H44A 108.1 . . ?
C42 C44 H44B 108.1 . . ?
H44A C44 H44B 107.3 . . ?
C26 C27 C35 121.52(15) . . ?
C28 C27 C26 119.15(15) . . ?
C28 C27 C35 119.33(16) . . ?
C45 C51 H51 107.9 . . ?
C45 C51 C53 110.40(14) . . ?
C45 C51 C52 111.70(14) . . ?
C53 C51 H51 107.9 . . ?
C52 C51 H51 107.9 . . ?
C52 C51 C53 110.97(15) . . ?
C49 C54 H54 107.6 . . ?
C49 C54 C55 112.17(15) . . ?
C49 C54 C56 111.47(14) . . ?
C55 C54 H54 107.6 . . ?
C55 C54 C56 110.25(15) . . ?
C56 C54 H54 107.6 . . ?
C24 C23 C28 117.93(16) . . ?
C24 C23 C29 122.42(16) . . ?
C28 C23 C29 119.48(18) . . ?
C3 C10 H10 107.3 . . ?
C3 C10 C12 111.37(14) . . ?
C11 C10 C3 112.41(15) . . ?
C11 C10 H10 107.3 . . ?
C11 C10 C12 110.78(16) . . ?
C12 C10 H10 107.3 . . ?
C5 C6 H6 118.9 . . ?
C1 C6 C5 122.28(15) . . ?
C1 C6 H6 118.9 . . ?
C63 C62 H62 120.4 . . ?
C61 C62 C63 119.29(16) . . ?
C61 C62 H62 120.4 . . ?
C60 C61 H61 119.3 . . ?
C62 C61 C60 121.40(14) . . ?
C62 C61 H61 119.3 . . ?
C27 C35 H35 107.7 . . ?
C27 C35 C37 111.21(15) . . ?
C27 C35 C36 111.90(16) . . ?
C37 C35 H35 107.7 . . ?
C36 C35 H35 107.7 . . ?
C36 C35 C37 110.40(17) . . ?
C5 C13 H13 107.9 . . ?
C5 C13 C15 111.88(16) . . ?
C5 C13 C14 110.53(16) . . ?
C15 C13 H13 107.9 . . ?
C15 C13 C14 110.68(17) . . ?
C14 C13 H13 107.9 . . ?
C39 C40 H40 120.3 . . ?
C41 C40 C39 119.39(15) . . ?
C41 C40 H40 120.3 . . ?
C1 C7 H7 107.2 . . ?
C1 C7 C9 110.01(15) . . ?
C1 C7 C8 113.15(15) . . ?
C9 C7 H7 107.2 . . ?
C8 C7 H7 107.2 . . ?
C8 C7 C9 111.87(16) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C27 C28 C23 122.03(17) . . ?
C27 C28 H28 119.0 . . ?
C23 C28 H28 119.0 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C47 C57 H57 107.7 . . ?
C47 C57 C59 111.92(14) . . ?
C47 C57 C58 110.79(16) . . ?
C59 C57 H57 107.7 . . ?
C58 C57 H57 107.7 . . ?
C58 C57 C59 110.76(19) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C25 C32 H32 107.6 . . ?
C25 C32 C33 108.85(18) . . ?
C33 C32 H32 107.6 . . ?
C34 C32 C25 115.0(2) . . ?
C34 C32 H32 107.6 . . ?
C34 C32 C33 110.0(2) . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O4 C71 H71A 108.8 . . ?
O4 C71 H71B 108.8 . . ?
O4 C71 C72 113.61(19) . . ?
H71A C71 H71B 107.7 . . ?
C72 C71 H71A 108.8 . . ?
C72 C71 H71B 108.8 . . ?
O4 C70 H70A 109.9 . . ?
O4 C70 H70B 109.9 . . ?
O4 C70 C69 108.80(19) . . ?
H70A C70 H70B 108.3 . . ?
C69 C70 H70A 109.9 . . ?
C69 C70 H70B 109.9 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C23 C29 H29 107.6 . . ?
C23 C29 C30 114.18(19) . . ?
C23 C29 C31 109.77(18) . . ?
C30 C29 H29 107.6 . . ?
C30 C29 C31 109.93(19) . . ?
C31 C29 H29 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C67 H67A 109.5 . . ?
N3 C67 H67B 109.5 . . ?
N3 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C68 H68A 109.5 . . ?
N3 C68 H68B 109.5 . . ?
N3 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_p21c
_database_code_depnum_ccdc_archive 'CCDC 1991109'
loop_
_audit_author_name
_audit_author_address
'Dae Young Bae'
;Pohang University of Science and Technology
South Korea
;
_audit_update_record             
;
2021-09-10 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_p21c                
; 
PROBLEM: diffrn_measured_fraction_theta_full value Low . 0.957
RESPONSE: The crystal was small which led very weak reflection at higher 
diffraction angles which were not included for refinements.
;
_vrf_PLAT220_p21c                
;
PROBLEM: NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 7.6 Ratio
RESPONSE: This alert results from the classical disorder on the isopropyl
groups. This does not mean incorrect atomic identification.
;
# end Validation Reply Form

_audit_creation_date             2021-09-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H94 Mo N3 O3'
_chemical_formula_sum            'C68 H94 Mo N3 O3'
_chemical_formula_weight         1097.40
_chemical_melting_point          ?
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'
Mo Mo -1.7762 0.6846 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0063 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0112 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   21.558(4)
_cell_length_b                   16.423(3)
_cell_length_c                   18.064(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.13(3)
_cell_angle_gamma                90
_cell_volume                     6228(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10192
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.333
_cell_measurement_theta_min      2.268
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2356
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27742
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        24.333
_diffrn_reflns_theta_max         24.333
_diffrn_reflns_theta_min         2.268
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_source                   'PLSII 2D bending magnet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9869
_reflns_number_total             10192
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.285
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         10192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0548P)²+8.8397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1086
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H36A)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=1-FVAR(1)
 Sof(H36)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 N3(H3), C11(H11), C17(H17), C62(H62), C56(H56), C14(H14), C40(H40), C33(H33),
 C36(H36), C36(H36A), C59(H59)
3.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C23(H23A,H23B), C1(H1A,H1B)
3.c Aromatic/amide H refined with riding coordinates:
 C67(H67), C21(H21), C20(H20), C22(H22), C7(H7), C45(H45), C66(H66), C65(H65),
 C54(H54), C43(H43), C44(H44), C29(H29), C9(H9), C52(H52), C31(H31)
3.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C18(H18A,H18B,H18C), C15(H15A,H15B,H15C), C57(H57A,H57B,
 H57C), C13(H13A,H13B,H13C), C63(H63A,H63B,H63C), C69(H69A,H69B,H69C), C58(H58A,
 H58B,H58C), C19(H19A,H19B,H19C), C16(H16A,H16B,H16C), C37(H37A,H37B,H37C),
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C64(H64A,H64B,H64C), C68(H68A,H68B,
 H68C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C39(H39A,H39B,H39C), C38(H38A,
 H38B,H38C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.78328(2) 0.53794(2) 0.36922(2) 0.01045(8) Uani 1 1 d . . . . .
O1 O 0.74729(7) 0.63824(9) 0.41425(8) 0.0156(3) Uani 1 1 d . . . . .
O2 O 0.70233(7) 0.47176(9) 0.34837(9) 0.0163(3) Uani 1 1 d . . . . .
O3 O 0.83834(7) 0.45112(9) 0.33527(9) 0.0170(3) Uani 1 1 d . . . . .
N1 N 0.81046(8) 0.47800(11) 0.48077(10) 0.0127(4) Uani 1 1 d . . . . .
N2 N 0.87087(11) 0.61475(13) 0.37798(14) 0.0201(4) Uani 1 1 d . . . . .
N3 N 0.74005(11) 0.58376(13) 0.25299(12) 0.0269(5) Uani 1 1 d . . . . .
H3 H 0.694147 0.570797 0.249485 0.032 Uiso 1 1 calc R . . . .
C25 C 0.67704(10) 0.42023(12) 0.39043(13) 0.0147(4) Uani 1 1 d . . . . .
C50 C 0.90923(10) 0.38048(14) 0.24724(13) 0.0166(5) Uani 1 1 d . . . . .
C46 C 0.88125(10) 0.47284(14) 0.50673(13) 0.0157(4) Uani 1 1 d . . . . .
H46A H 0.891828 0.447690 0.557862 0.019 Uiso 1 1 calc R . . . .
H46B H 0.898852 0.528762 0.511591 0.019 Uiso 1 1 calc R . . . .
C47 C 0.91379(10) 0.42434(13) 0.45449(12) 0.0141(4) Uani 1 1 d . . . . .
C48 C 0.89278(10) 0.41992(13) 0.37464(12) 0.0141(4) Uani 1 1 d . . . . .
C67 C 0.96956(11) 0.38335(14) 0.48918(13) 0.0186(5) Uani 1 1 d . . . . .
H67 H 0.983319 0.384654 0.542994 0.022 Uiso 1 1 calc R . . . .
C3 C 0.78151(10) 0.66736(13) 0.47974(12) 0.0137(4) Uani 1 1 d . . . . .
C49 C 0.93031(10) 0.37834(13) 0.33180(13) 0.0148(4) Uani 1 1 d . . . . .
C5 C 0.77944(10) 0.80811(13) 0.42099(12) 0.0142(4) Uani 1 1 d . . . . .
C4 C 0.79783(10) 0.75105(13) 0.48729(12) 0.0142(4) Uani 1 1 d . . . . .
C24 C 0.71435(10) 0.38258(13) 0.45551(13) 0.0159(4) Uani 1 1 d . . . . .
C2 C 0.80217(10) 0.61444(13) 0.54262(12) 0.0138(4) Uani 1 1 d . . . . .
C26 C 0.61119(11) 0.40382(13) 0.36877(14) 0.0186(5) Uani 1 1 d . . . . .
C21 C 0.85038(11) 0.72822(14) 0.61979(13) 0.0186(5) Uani 1 1 d . . . . .
H21 H 0.872935 0.749159 0.667331 0.022 Uiso 1 1 calc R . . . .
C27 C 0.57095(11) 0.44911(14) 0.30321(14) 0.0204(5) Uani 1 1 d . . . . .
C6 C 0.71488(10) 0.83122(13) 0.39415(13) 0.0167(5) Uani 1 1 d . . . . .
C20 C 0.83152(10) 0.77958(14) 0.55786(13) 0.0172(5) Uani 1 1 d . . . . .
H20 H 0.841803 0.835823 0.563579 0.021 Uiso 1 1 calc R . . . .
C22 C 0.83595(10) 0.64588(14) 0.61159(13) 0.0170(5) Uani 1 1 d . . . . .
H22 H 0.849342 0.610416 0.653740 0.020 Uiso 1 1 calc R . . . .
C51 C 0.86910(11) 0.32006(14) 0.20810(13) 0.0203(5) Uani 1 1 d . . . . .
C28 C 0.57234(11) 0.42917(15) 0.22795(15) 0.0240(5) Uani 1 1 d . . . . .
C10 C 0.82571(10) 0.83982(13) 0.38502(13) 0.0155(4) Uani 1 1 d . . . . .
C7 C 0.69880(11) 0.88279(14) 0.33186(13) 0.0192(5) Uani 1 1 d . . . . .
H7 H 0.655446 0.897841 0.313843 0.023 Uiso 1 1 calc R . . . .
C23 C 0.78552(10) 0.39219(13) 0.47609(13) 0.0154(4) Uani 1 1 d . . . . .
H23A H 0.803364 0.362360 0.438062 0.019 Uiso 1 1 calc R . . . .
H23B H 0.801912 0.365652 0.525910 0.019 Uiso 1 1 calc R . . . .
C45 C 0.68544(11) 0.32969(14) 0.49782(14) 0.0221(5) Uani 1 1 d . . . . .
H45 H 0.710381 0.305380 0.542493 0.027 Uiso 1 1 calc R . . . .
C11 C 0.89653(10) 0.82121(14) 0.41286(13) 0.0180(5) Uani 1 1 d . . . . .
H11 H 0.900584 0.773276 0.447775 0.022 Uiso 1 1 calc R . . . .
C1 C 0.78332(11) 0.52584(13) 0.53668(13) 0.0153(4) Uani 1 1 d . . . . .
H1A H 0.797313 0.500462 0.587451 0.018 Uiso 1 1 calc R . . . .
H1B H 0.736276 0.522240 0.521923 0.018 Uiso 1 1 calc R . . . .
C55 C 0.92807(11) 0.44608(14) 0.20701(14) 0.0208(5) Uani 1 1 d . . . . .
C66 C 1.00541(11) 0.34087(15) 0.44745(14) 0.0230(5) Uani 1 1 d . . . . .
H66 H 1.043079 0.313204 0.472361 0.028 Uiso 1 1 calc R . . . .
C17 C 0.66474(11) 0.80351(15) 0.43586(14) 0.0204(5) Uani 1 1 d . . . . .
H17 H 0.673074 0.744891 0.449564 0.024 Uiso 1 1 calc R . . . .
C8 C 0.74385(11) 0.91324(14) 0.29484(13) 0.0201(5) Uani 1 1 d . . . . .
C65 C 0.98560(11) 0.33919(14) 0.36863(13) 0.0196(5) Uani 1 1 d . . . . .
H65 H 1.010339 0.310789 0.339667 0.023 Uiso 1 1 calc R . . . .
C54 C 0.90837(14) 0.44838(16) 0.12871(15) 0.0279(6) Uani 1 1 d . . . . .
H54 H 0.922265 0.491845 0.101763 0.033 Uiso 1 1 calc R . . . .
C43 C 0.58471(11) 0.34900(15) 0.41178(15) 0.0253(5) Uani 1 1 d . . . . .
H43 H 0.540575 0.336732 0.396682 0.030 Uiso 1 1 calc R . . . .
C44 C 0.62113(12) 0.31192(15) 0.47600(16) 0.0275(6) Uani 1 1 d . . . . .
H44 H 0.602200 0.274801 0.504674 0.033 Uiso 1 1 calc R . . . .
C62 C 0.84439(12) 0.25222(16) 0.25073(15) 0.0269(5) Uani 1 1 d . . . . .
H62 H 0.873015 0.248720 0.302624 0.032 Uiso 1 1 calc R . . . .
C12 C 0.92971(12) 0.79924(15) 0.34838(15) 0.0258(5) Uani 1 1 d . . . . .
H12A H 0.904754 0.757675 0.315658 0.039 Uiso 1 1 calc GR . . . .
H12B H 0.972451 0.778088 0.370260 0.039 Uiso 1 1 calc GR . . . .
H12C H 0.933017 0.848001 0.318239 0.039 Uiso 1 1 calc GR . . . .
C29 C 0.53651(12) 0.47704(19) 0.16943(16) 0.0332(6) Uani 1 1 d . . . . .
H29 H 0.536612 0.463818 0.118257 0.040 Uiso 1 1 calc R . . . .
C56 C 0.96987(12) 0.51360(15) 0.24975(15) 0.0261(5) Uani 1 1 d . . . . .
H56 H 0.962100 0.514894 0.302245 0.031 Uiso 1 1 calc R . . . .
C9 C 0.80688(11) 0.89189(14) 0.32259(13) 0.0191(5) Uani 1 1 d . . . . .
H9 H 0.838317 0.913169 0.298610 0.023 Uiso 1 1 calc R . . . .
C52 C 0.84953(13) 0.32583(16) 0.12882(15) 0.0293(6) Uani 1 1 d . . . . .
H52 H 0.822107 0.285132 0.101859 0.035 Uiso 1 1 calc R . . . .
C53 C 0.86896(14) 0.38914(17) 0.08839(15) 0.0324(6) Uani 1 1 d . . . . .
C32 C 0.53398(11) 0.51459(15) 0.31819(16) 0.0248(5) Uani 1 1 d . . . . .
C18 C 0.59636(11) 0.81016(17) 0.38875(16) 0.0291(6) Uani 1 1 d . . . . .
H18A H 0.585868 0.867519 0.377258 0.044 Uiso 1 1 calc GR . . . .
H18B H 0.567040 0.787420 0.417614 0.044 Uiso 1 1 calc GR . . . .
H18C H 0.592344 0.779790 0.341194 0.044 Uiso 1 1 calc GR . . . .
C15 C 0.69309(15) 1.04663(17) 0.24437(18) 0.0356(7) Uani 1 1 d . . . . .
H15A H 0.653501 1.033750 0.259892 0.053 Uiso 1 1 calc GR . . . .
H15B H 0.683599 1.081734 0.199337 0.053 Uiso 1 1 calc GR . . . .
H15C H 0.722311 1.074891 0.285897 0.053 Uiso 1 1 calc GR . . . .
C30 C 0.50068(12) 0.54347(18) 0.18377(19) 0.0357(7) Uani 1 1 d . . . . .
C31 C 0.49927(12) 0.56056(17) 0.25779(17) 0.0311(6) Uani 1 1 d . . . . .
H31 H 0.474075 0.604730 0.268150 0.037 Uiso 1 1 calc R . . . .
C14 C 0.72401(13) 0.96797(16) 0.22565(15) 0.0273(6) Uani 1 1 d . . . . .
H14 H 0.763419 0.983160 0.208481 0.033 Uiso 1 1 calc R . . . .
C40 C 0.61167(12) 0.35730(17) 0.21170(15) 0.0306(6) Uani 1 1 d . . . . .
H40 H 0.653602 0.359345 0.249263 0.037 Uiso 1 1 calc R . . . .
C57 C 0.95362(15) 0.59845(16) 0.21575(18) 0.0379(7) Uani 1 1 d . . . . .
H57A H 0.966281 0.602285 0.167079 0.057 Uiso 1 1 calc GR . . . .
H57B H 0.976528 0.639646 0.250808 0.057 Uiso 1 1 calc GR . . . .
H57C H 0.907663 0.607748 0.207601 0.057 Uiso 1 1 calc GR . . . .
C13 C 0.93208(12) 0.89280(16) 0.45842(16) 0.0291(6) Uani 1 1 d . . . . .
H13A H 0.928149 0.941109 0.425838 0.044 Uiso 1 1 calc GR . . . .
H13B H 0.977182 0.878728 0.476344 0.044 Uiso 1 1 calc GR . . . .
H13C H 0.913601 0.904217 0.502130 0.044 Uiso 1 1 calc GR . . . .
C63 C 0.77758(15) 0.27114(18) 0.2602(2) 0.0441(8) Uani 1 1 d . . . . .
H63A H 0.777262 0.324800 0.283838 0.066 Uiso 1 1 calc GR . . . .
H63B H 0.764505 0.229672 0.292578 0.066 Uiso 1 1 calc GR . . . .
H63C H 0.747911 0.271144 0.210265 0.066 Uiso 1 1 calc GR . . . .
C69 C 0.75293(18) 0.53245(19) 0.19232(17) 0.0449(8) Uani 1 1 d . . . . .
H69A H 0.796903 0.540976 0.187779 0.067 Uiso 1 1 calc GR . . . .
H69B H 0.723589 0.546738 0.144214 0.067 Uiso 1 1 calc GR . . . .
H69C H 0.746945 0.475163 0.204187 0.067 Uiso 1 1 calc GR . . . .
C33 C 0.53402(13) 0.53948(16) 0.39981(17) 0.0310(6) Uani 1 1 d . . . . .
H33 H 0.539367 0.488486 0.430869 0.037 Uiso 1 1 calc R . . . .
C58 C 1.04034(14) 0.49473(18) 0.2581(2) 0.0400(7) Uani 1 1 d . . . . .
H58A H 1.049758 0.440580 0.280616 0.060 Uiso 1 1 calc GR . . . .
H58B H 1.066002 0.535556 0.291031 0.060 Uiso 1 1 calc GR . . . .
H58C H 1.050568 0.495924 0.207925 0.060 Uiso 1 1 calc GR . . . .
C19 C 0.67089(13) 0.85144(18) 0.51007(15) 0.0312(6) Uani 1 1 d . . . . .
H19A H 0.714095 0.845087 0.541481 0.047 Uiso 1 1 calc GR . . . .
H19B H 0.640036 0.830649 0.537762 0.047 Uiso 1 1 calc GR . . . .
H19C H 0.662454 0.909211 0.498363 0.047 Uiso 1 1 calc GR . . . .
C16 C 0.67994(13) 0.92289(19) 0.16006(15) 0.0347(6) Uani 1 1 d . . . . .
H16A H 0.701907 0.874834 0.146461 0.052 Uiso 1 1 calc GR . . . .
H16B H 0.668410 0.959142 0.115979 0.052 Uiso 1 1 calc GR . . . .
H16C H 0.641291 0.905834 0.175756 0.052 Uiso 1 1 calc GR . . . .
C37 C 0.50875(14) 0.64415(19) 0.08374(19) 0.0403(7) Uani 1 1 d . . . . .
H37A H 0.536626 0.678080 0.121983 0.060 Uiso 1 1 calc GR . . . .
H37B H 0.484073 0.678933 0.043567 0.060 Uiso 1 1 calc GR . . . .
H37C H 0.534656 0.606196 0.061682 0.060 Uiso 1 1 calc GR . . . .
C36 C 0.46506(14) 0.5980(2) 0.1197(2) 0.0515(10) Uani 1 1 d . . . . .
H36 H 0.444734 0.640405 0.146149 0.062 Uiso 0.688(14) 1 calc R . P A 1
H36A H 0.464343 0.643416 0.156387 0.062 Uiso 0.312(14) 1 calc R . P A 2
C41 C 0.62512(17) 0.3596(2) 0.13251(18) 0.0513(9) Uani 1 1 d . . . . .
H41A H 0.584949 0.355060 0.094298 0.077 Uiso 1 1 calc GR . . . .
H41B H 0.653037 0.314044 0.126765 0.077 Uiso 1 1 calc GR . . . .
H41C H 0.646034 0.411074 0.125530 0.077 Uiso 1 1 calc GR . . . .
C42 C 0.57964(15) 0.27634(18) 0.2235(2) 0.0465(8) Uani 1 1 d . . . . .
H42A H 0.571356 0.275051 0.274616 0.070 Uiso 1 1 calc GR . . . .
H42B H 0.607799 0.231075 0.217743 0.070 Uiso 1 1 calc GR . . . .
H42C H 0.539320 0.271198 0.185618 0.070 Uiso 1 1 calc GR . . . .
C64 C 0.84482(17) 0.16930(18) 0.2127(2) 0.0513(9) Uani 1 1 d . . . . .
H64A H 0.811074 0.167550 0.166142 0.077 Uiso 1 1 calc GR . . . .
H64B H 0.837464 0.126488 0.247555 0.077 Uiso 1 1 calc GR . . . .
H64C H 0.886200 0.160615 0.200126 0.077 Uiso 1 1 calc GR . . . .
C68 C 0.7362(2) 0.6694(2) 0.2379(2) 0.0628(11) Uani 1 1 d . . . . .
H68A H 0.724726 0.697901 0.280505 0.094 Uiso 1 1 calc GR . . . .
H68B H 0.703754 0.679752 0.191258 0.094 Uiso 1 1 calc GR . . . .
H68C H 0.777600 0.689156 0.231522 0.094 Uiso 1 1 calc GR . . . .
C34 C 0.47335(15) 0.5799(2) 0.4100(2) 0.0470(8) Uani 1 1 d . . . . .
H34A H 0.467719 0.631936 0.382711 0.070 Uiso 1 1 calc GR . . . .
H34B H 0.476114 0.589517 0.464146 0.070 Uiso 1 1 calc GR . . . .
H34C H 0.436957 0.544358 0.389561 0.070 Uiso 1 1 calc GR . . . .
C35 C 0.59164(15) 0.5930(2) 0.4316(2) 0.0490(8) Uani 1 1 d . . . . .
H35A H 0.630591 0.564270 0.427594 0.073 Uiso 1 1 calc GR . . . .
H35B H 0.593229 0.605317 0.485070 0.073 Uiso 1 1 calc GR . . . .
H35C H 0.588170 0.643848 0.402538 0.073 Uiso 1 1 calc GR . . . .
C39 C 0.4122(2) 0.5582(3) 0.0695(3) 0.0306(17) Uani 0.688(14) 1 d . . P A 1
H39A H 0.428096 0.514314 0.042091 0.046 Uiso 0.688(14) 1 calc GR . P A 1
H39B H 0.388912 0.597882 0.032944 0.046 Uiso 0.688(14) 1 calc GR . P A 1
H39C H 0.383549 0.535512 0.099271 0.046 Uiso 0.688(14) 1 calc GR . P A 1
H2A H 0.858(2) 0.661(3) 0.371(3) 0.069(13) Uiso 1 1 d . . . . .
H2B H 0.896(3) 0.606(3) 0.413(3) 0.095(19) Uiso 1 1 d . . . . .
H2C H 0.882(4) 0.604(5) 0.333(6) 0.20(4) Uiso 1 1 d . . . . .
C38 C 0.3969(5) 0.5937(8) 0.1019(7) 0.033(3) Uani 0.312(14) 1 d . . P A 2
H38A H 0.383613 0.537094 0.105912 0.050 Uiso 0.312(14) 1 calc GR . P A 2
H38B H 0.380229 0.613400 0.050037 0.050 Uiso 0.312(14) 1 calc GR . P A 2
H38C H 0.380344 0.627564 0.137719 0.050 Uiso 0.312(14) 1 calc GR . P A 2
C59 C 0.8459(2) 0.3986(2) 0.00262(17) 0.0508(9) Uani 1 1 d . . . . .
H59 H 0.879238 0.433318 -0.012238 0.061 Uiso 1 1 calc R . . . .
C60 C 0.78664(18) 0.4500(2) -0.01655(19) 0.0528(9) Uani 1 1 d . . . . .
H60A H 0.751656 0.421359 -0.001324 0.079 Uiso 1 1 calc GR . . . .
H60B H 0.775222 0.460202 -0.071428 0.079 Uiso 1 1 calc GR . . . .
H60C H 0.794431 0.502015 0.010625 0.079 Uiso 1 1 calc GR . . . .
C61 C 0.8458(3) 0.3254(3) -0.0407(2) 0.104(2) Uani 1 1 d . . . . .
H61A H 0.887672 0.299213 -0.025946 0.156 Uiso 1 1 calc GR . . . .
H61B H 0.836657 0.338724 -0.094941 0.156 Uiso 1 1 calc GR . . . .
H61C H 0.813113 0.288262 -0.030648 0.156 Uiso 1 1 calc GR . . . .


_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 O1 2.0648(15) . ?
Mo1 O2 2.0173(16) . ?
Mo1 O3 2.0370(15) . ?
Mo1 N1 2.1990(18) . ?
Mo1 N2 2.246(2) . ?
Mo1 N3 2.226(2) . ?
C39a H39A 0.9800 . ?
C39a H39B 0.9800 . ?
C39a H39C 0.9800 . ?
C38b H38A 0.9800 . ?
C38b H38B 0.9800 . ?
C38b H38C 0.9800 . ?
O1 C3 1.333(3) . ?
O2 C25 1.334(3) . ?
O3 C48 1.329(3) . ?
N1 C46 1.494(3) . ?
N1 C23 1.504(3) . ?
N1 C1 1.500(3) . ?
N2 H2A 0.81(5) . ?
N2 H2B 0.75(6) . ?
N2 H2C 0.92(10) . ?
N3 H3 1.0000 . ?
N3 C69 1.458(4) . ?
N3 C68 1.431(4) . ?
C25 C24 1.408(3) . ?
C25 C26 1.410(3) . ?
C50 C49 1.492(3) . ?
C50 C51 1.398(3) . ?
C50 C55 1.410(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.522(3) . ?
C47 C48 1.412(3) . ?
C47 C67 1.396(3) . ?
C48 C49 1.416(3) . ?
C67 H67 0.9500 . ?
C67 C66 1.384(3) . ?
C3 C4 1.418(3) . ?
C3 C2 1.419(3) . ?
C49 C65 1.384(3) . ?
C5 C4 1.501(3) . ?
C5 C6 1.418(3) . ?
C5 C10 1.408(3) . ?
C4 C20 1.397(3) . ?
C24 C23 1.503(3) . ?
C24 C45 1.394(3) . ?
C2 C22 1.392(3) . ?
C2 C1 1.508(3) . ?
C26 C27 1.497(3) . ?
C26 C43 1.393(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.386(3) . ?
C21 C22 1.388(3) . ?
C27 C28 1.405(4) . ?
C27 C32 1.401(4) . ?
C6 C7 1.388(3) . ?
C6 C17 1.521(3) . ?
C20 H20 0.9500 . ?
C22 H22 0.9500 . ?
C51 C62 1.518(4) . ?
C51 C52 1.401(4) . ?
C28 C29 1.400(4) . ?
C28 C40 1.520(4) . ?
C10 C11 1.526(3) . ?
C10 C9 1.400(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C45 H45 0.9500 . ?
C45 C44 1.384(4) . ?
C11 H11 1.0000 . ?
C11 C12 1.542(3) . ?
C11 C13 1.536(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C55 C54 1.382(4) . ?
C55 C56 1.524(4) . ?
C66 H66 0.9500 . ?
C66 C65 1.391(3) . ?
C17 H17 1.0000 . ?
C17 C18 1.530(3) . ?
C17 C19 1.534(3) . ?
C8 C9 1.382(3) . ?
C8 C14 1.520(3) . ?
C65 H65 0.9500 . ?
C54 H54 0.9500 . ?
C54 C53 1.385(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.385(4) . ?
C44 H44 0.9500 . ?
C62 H62 1.0000 . ?
C62 C63 1.521(4) . ?
C62 C64 1.526(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.395(4) . ?
C56 H56 1.0000 . ?
C56 C57 1.531(3) . ?
C56 C58 1.524(4) . ?
C9 H9 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.389(4) . ?
C53 C59 1.524(4) . ?
C32 C31 1.396(4) . ?
C32 C33 1.530(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C14 1.526(4) . ?
C30 C31 1.373(5) . ?
C30 C36 1.525(4) . ?
C31 H31 0.9500 . ?
C14 H14 1.0000 . ?
C14 C16 1.531(4) . ?
C40 H40 1.0000 . ?
C40 C41 1.523(4) . ?
C40 C42 1.535(4) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.514(4) . ?
C33 C35 1.523(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C36 1.470(4) . ?
C36 H36 1.0000 . ?
C36 H36A 1.0000 . ?
C36 C39 1.442(6) . ?
C36 C38 1.432(10) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C59 H59 1.0000 . ?
C59 C60 1.505(5) . ?
C59 C61 1.434(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 N1 92.41(6) . . ?
H39Aa C39a H39B 109.5 . . ?
H39Ba C39a H39C 109.5 . . ?
H39Aa C39a H39C 109.5 . . ?
H38Ab C38b H38B 109.5 . . ?
H38Bb C38b H38C 109.5 . . ?
H38Ab C38b H38C 109.5 . . ?
C39a C36 C30 113.7(3) . . ?
C38b C36 C30 117.1(4) . . ?
C38b C36 C37 130.8(5) . . ?
C39a C36 C37 116.7(3) . . ?
C39a C36 H36 104.3 . . ?
C38b C36 H36A 90.9 . . ?
O1 Mo1 N2 84.80(7) . . ?
O1 Mo1 N3 89.29(7) . . ?
O2 Mo1 O1 96.71(6) . . ?
O2 Mo1 O3 96.04(7) . . ?
O2 Mo1 N1 88.23(7) . . ?
O2 Mo1 N2 173.37(8) . . ?
O2 Mo1 N3 81.20(8) . . ?
O3 Mo1 O1 166.87(6) . . ?
O3 Mo1 N1 84.85(7) . . ?
O3 Mo1 N2 82.89(8) . . ?
O3 Mo1 N3 95.76(7) . . ?
N1 Mo1 N2 98.17(8) . . ?
N1 Mo1 N3 169.42(8) . . ?
N3 Mo1 N2 92.39(9) . . ?
C3 O1 Mo1 117.01(12) . . ?
C25 O2 Mo1 133.13(14) . . ?
C48 O3 Mo1 127.80(14) . . ?
C46 N1 Mo1 110.71(13) . . ?
C46 N1 C23 106.94(16) . . ?
C46 N1 C1 110.21(17) . . ?
C23 N1 Mo1 110.53(13) . . ?
C1 N1 Mo1 108.60(13) . . ?
C1 N1 C23 109.85(16) . . ?
Mo1 N2 H2A 106(3) . . ?
Mo1 N2 H2B 112(4) . . ?
Mo1 N2 H2C 102(5) . . ?
H2A N2 H2B 118(5) . . ?
H2A N2 H2C 102(6) . . ?
H2B N2 H2C 116(6) . . ?
Mo1 N3 H3 100.6 . . ?
C69 N3 Mo1 113.78(16) . . ?
C69 N3 H3 100.6 . . ?
C68 N3 Mo1 120.38(19) . . ?
C68 N3 H3 100.6 . . ?
C68 N3 C69 115.9(2) . . ?
O2 C25 C24 121.6(2) . . ?
O2 C25 C26 118.6(2) . . ?
C24 C25 C26 119.7(2) . . ?
C51 C50 C49 120.7(2) . . ?
C51 C50 C55 120.0(2) . . ?
C55 C50 C49 119.3(2) . . ?
N1 C46 H46A 108.6 . . ?
N1 C46 H46B 108.6 . . ?
N1 C46 C47 114.64(18) . . ?
H46A C46 H46B 107.6 . . ?
C47 C46 H46A 108.6 . . ?
C47 C46 H46B 108.6 . . ?
C48 C47 C46 125.02(19) . . ?
C67 C47 C46 116.4(2) . . ?
C67 C47 C48 118.5(2) . . ?
O3 C48 C47 124.5(2) . . ?
O3 C48 C49 116.00(19) . . ?
C47 C48 C49 119.51(19) . . ?
C47 C67 H67 119.0 . . ?
C66 C67 C47 121.9(2) . . ?
C66 C67 H67 119.0 . . ?
O1 C3 C4 120.57(19) . . ?
O1 C3 C2 120.03(19) . . ?
C4 C3 C2 119.4(2) . . ?
C48 C49 C50 117.99(19) . . ?
C65 C49 C50 122.1(2) . . ?
C65 C49 C48 119.9(2) . . ?
C6 C5 C4 120.04(19) . . ?
C10 C5 C4 120.85(19) . . ?
C10 C5 C6 119.1(2) . . ?
C3 C4 C5 120.91(19) . . ?
C20 C4 C3 118.6(2) . . ?
C20 C4 C5 120.46(19) . . ?
C25 C24 C23 121.2(2) . . ?
C45 C24 C25 119.3(2) . . ?
C45 C24 C23 119.2(2) . . ?
C3 C2 C1 120.23(19) . . ?
C22 C2 C3 119.6(2) . . ?
C22 C2 C1 120.0(2) . . ?
C25 C26 C27 119.4(2) . . ?
C43 C26 C25 118.9(2) . . ?
C43 C26 C27 121.7(2) . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.3(2) . . ?
C22 C21 H21 120.4 . . ?
C28 C27 C26 120.9(2) . . ?
C32 C27 C26 118.8(2) . . ?
C32 C27 C28 120.3(2) . . ?
C5 C6 C17 120.2(2) . . ?
C7 C6 C5 119.1(2) . . ?
C7 C6 C17 120.6(2) . . ?
C4 C20 H20 119.0 . . ?
C21 C20 C4 121.9(2) . . ?
C21 C20 H20 119.0 . . ?
C2 C22 H22 119.5 . . ?
C21 C22 C2 121.1(2) . . ?
C21 C22 H22 119.5 . . ?
C50 C51 C62 120.8(2) . . ?
C50 C51 C52 118.5(2) . . ?
C52 C51 C62 120.6(2) . . ?
C27 C28 C40 120.2(2) . . ?
C29 C28 C27 118.0(2) . . ?
C29 C28 C40 121.7(2) . . ?
C5 C10 C11 122.3(2) . . ?
C9 C10 C5 119.4(2) . . ?
C9 C10 C11 118.2(2) . . ?
C6 C7 H7 118.8 . . ?
C6 C7 C8 122.4(2) . . ?
C8 C7 H7 118.8 . . ?
N1 C23 H23A 108.2 . . ?
N1 C23 H23B 108.2 . . ?
C24 C23 N1 116.38(17) . . ?
C24 C23 H23A 108.2 . . ?
C24 C23 H23B 108.2 . . ?
H23A C23 H23B 107.3 . . ?
C24 C45 H45 119.4 . . ?
C44 C45 C24 121.3(2) . . ?
C44 C45 H45 119.4 . . ?
C10 C11 H11 107.6 . . ?
C10 C11 C12 113.51(19) . . ?
C10 C11 C13 111.30(19) . . ?
C12 C11 H11 107.6 . . ?
C13 C11 H11 107.6 . . ?
C13 C11 C12 108.8(2) . . ?
N1 C1 C2 114.42(18) . . ?
N1 C1 H1A 108.7 . . ?
N1 C1 H1B 108.7 . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C50 C55 C56 120.1(2) . . ?
C54 C55 C50 119.4(2) . . ?
C54 C55 C56 120.5(2) . . ?
C67 C66 H66 120.4 . . ?
C67 C66 C65 119.2(2) . . ?
C65 C66 H66 120.4 . . ?
C6 C17 H17 107.6 . . ?
C6 C17 C18 114.0(2) . . ?
C6 C17 C19 110.4(2) . . ?
C18 C17 H17 107.6 . . ?
C18 C17 C19 109.3(2) . . ?
C19 C17 H17 107.6 . . ?
C7 C8 C14 120.7(2) . . ?
C9 C8 C7 118.1(2) . . ?
C9 C8 C14 121.2(2) . . ?
C49 C65 C66 120.9(2) . . ?
C49 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
C55 C54 H54 119.1 . . ?
C55 C54 C53 121.9(2) . . ?
C53 C54 H54 119.1 . . ?
C26 C43 H43 119.2 . . ?
C44 C43 C26 121.7(2) . . ?
C44 C43 H43 119.2 . . ?
C45 C44 C43 119.1(2) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C51 C62 H62 107.7 . . ?
C51 C62 C63 110.9(2) . . ?
C51 C62 C64 112.8(2) . . ?
C63 C62 H62 107.7 . . ?
C63 C62 C64 109.6(2) . . ?
C64 C62 H62 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C28 C29 H29 118.9 . . ?
C30 C29 C28 122.2(3) . . ?
C30 C29 H29 118.9 . . ?
C55 C56 H56 106.8 . . ?
C55 C56 C57 113.8(2) . . ?
C55 C56 C58 111.3(2) . . ?
C57 C56 H56 106.8 . . ?
C58 C56 H56 106.8 . . ?
C58 C56 C57 110.9(2) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 C10 121.9(2) . . ?
C8 C9 H9 119.1 . . ?
C51 C52 H52 119.0 . . ?
C53 C52 C51 122.1(3) . . ?
C53 C52 H52 119.0 . . ?
C54 C53 C52 118.1(2) . . ?
C54 C53 C59 118.8(3) . . ?
C52 C53 C59 122.9(3) . . ?
C27 C32 C33 121.0(2) . . ?
C31 C32 C27 119.4(3) . . ?
C31 C32 C33 119.4(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
C29 C30 C36 121.5(3) . . ?
C31 C30 C29 118.5(2) . . ?
C31 C30 C36 120.0(3) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 C32 121.6(3) . . ?
C30 C31 H31 119.2 . . ?
C8 C14 C15 112.0(2) . . ?
C8 C14 H14 107.6 . . ?
C8 C14 C16 111.1(2) . . ?
C15 C14 H14 107.6 . . ?
C15 C14 C16 110.8(2) . . ?
C16 C14 H14 107.6 . . ?
C28 C40 H40 107.5 . . ?
C28 C40 C41 113.3(2) . . ?
C28 C40 C42 110.9(2) . . ?
C41 C40 H40 107.5 . . ?
C41 C40 C42 109.8(3) . . ?
C42 C40 H40 107.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N3 C69 H69A 109.5 . . ?
N3 C69 H69B 109.5 . . ?
N3 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C32 C33 H33 107.0 . . ?
C34 C33 C32 115.0(2) . . ?
C34 C33 H33 107.0 . . ?
C34 C33 C35 110.7(3) . . ?
C35 C33 C32 109.8(2) . . ?
C35 C33 H33 107.0 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C39a H39A 109.5 . . ?
C36 C39a H39B 109.5 . . ?
C36 C39a H39C 109.5 . . ?
C36 C38b H38A 109.5 . . ?
C36 C38b H38B 109.5 . . ?
C36 C38b H38C 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
C30 C36 H36 104.3 . . ?
C30 C36 H36A 90.9 . . ?
C37 C36 C30 112.0(2) . . ?
C37 C36 H36 104.3 . . ?
C37 C36 H36A 90.9 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N3 C68 H68A 109.5 . . ?
N3 C68 H68B 109.5 . . ?
N3 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C53 C59 H59 104.1 . . ?
C60 C59 C53 110.8(3) . . ?
C60 C59 H59 104.1 . . ?
C61 C59 C53 115.3(3) . . ?
C61 C59 H59 104.1 . . ?
C61 C59 C60 116.7(4) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_p21c_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1991110'
loop_
_audit_author_name
_audit_author_address
'Dae Young Bae'
;Pohang University of Science and Technology
South Korea
;
_audit_update_record             
;
2021-09-10 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_audit_creation_date             2021-09-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H92 Cl Mo N O4'
_chemical_formula_sum            'C70 H92 Cl Mo N O4'
_chemical_formula_weight         1142.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 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 0.1290 0.1544 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.9062 0.6695 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0039 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0075 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   21.259(4)
_cell_length_b                   16.589(3)
_cell_length_c                   18.108(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.74(3)
_cell_angle_gamma                90
_cell_volume                     6229(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18922
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.005
_cell_measurement_theta_min      1.548
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'brownish violet'
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            67241
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         30.005
_diffrn_reflns_theta_min         1.548
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_source                   'PLSII 2D bending magnet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14605
_reflns_number_total             18922
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.146
_refine_diff_density_min         -1.369
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.0083(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         18922
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0572
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1153P)²+2.2304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.1798
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Others
 Sof(H37D)=Sof(H37E)=Sof(H37F)=Sof(C36)=Sof(H36)=1-FVAR(1)
 Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C38)=Sof(H38)=FVAR(1)
 Fixed Sof: C39(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C40(0.5) H40A(0.5)
 H40B(0.5) H40C(0.5)
3.a Ternary CH refined with riding coordinates:
 C20(H20), C59(H59), C65(H65), C17(H17), C41(H41), C14(H14), C62(H62),
 C33(H33), C38(H38), C36(H36)
3.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C47(H47A,H47B), C1(H1A,H1B), C69(H69A,H69B), C72(H72A,H72B),
 C71(H71A,H71B), C70(H70A,H70B)
3.c Aromatic/amide H refined with riding coordinates:
 C49(H49), C50(H50), C51(H51), C46(H46), C7(H7), C6(H6), C10(H10), C44(H44),
 C5(H5), C57(H57), C12(H12), C55(H55), C45(H45), C31(H31), C29(H29)
3.d Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C67(H67A,H67B,
 H67C), C60(H60A,H60B,H60C), C18(H18A,H18B,H18C), C42(H42A,H42B,H42C), C61(H61A,
 H61B,H61C), C19(H19A,H19B,H19C), C37(H37A,H37B,H37C), C37(H37D,H37E,H37F),
 C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C43(H43A,H43B,H43C), C34(H34A,H34B,
 H34C), C15(H15A,H15B,H15C), C35(H35A,H35B,H35C), C16(H16A,H16B,H16C), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.78599(2) 0.53103(2) 0.36670(2) 0.02442(7) Uani 1 1 d . . . . .
Cl1 Cl 0.88122(3) 0.61155(3) 0.37807(3) 0.03244(13) Uani 1 1 d . . . . .
O1 O 0.75095(8) 0.62689(9) 0.40772(9) 0.0268(3) Uani 1 1 d . . . . .
O3 O 0.83776(7) 0.44811(9) 0.33288(8) 0.0249(3) Uani 1 1 d . . . . .
O2 O 0.70648(8) 0.46793(9) 0.34866(9) 0.0255(3) Uani 1 1 d . . . . .
O4 O 0.75336(9) 0.57831(10) 0.25534(9) 0.0329(4) Uani 1 1 d . . . . .
N1 N 0.81342(9) 0.47452(10) 0.47726(10) 0.0220(3) Uani 1 1 d . . . . .
C24 C 0.71697(10) 0.37945(13) 0.45481(12) 0.0241(4) Uani 1 1 d . . . . .
C23 C 0.78860(10) 0.38950(12) 0.47566(12) 0.0236(4) Uani 1 1 d . . . . .
H23A H 0.8071 0.3589 0.4400 0.028 Uiso 1 1 calc R U . . .
H23B H 0.8043 0.3659 0.5253 0.028 Uiso 1 1 calc R U . . .
C53 C 0.90353(11) 0.37167(14) 0.24061(12) 0.0271(4) Uani 1 1 d . . . . .
C48 C 0.91700(10) 0.42062(13) 0.44907(11) 0.0235(4) Uani 1 1 d . . . . .
C47 C 0.88530(10) 0.47018(13) 0.50146(12) 0.0251(4) Uani 1 1 d . . . . .
H47A H 0.8967 0.4471 0.5519 0.030 Uiso 1 1 calc R U . . .
H47B H 0.9026 0.5245 0.5043 0.030 Uiso 1 1 calc R U . . .
C49 C 0.97366(11) 0.38043(14) 0.48131(12) 0.0275(4) Uani 1 1 d . . . . .
H49 H 0.9890 0.3824 0.5335 0.033 Uiso 1 1 calc R U . . .
C52 C 0.92845(10) 0.37260(13) 0.32481(11) 0.0247(4) Uani 1 1 d . . . . .
C8 C 0.77453(11) 0.79771(13) 0.41016(13) 0.0289(4) Uani 1 1 d . . . . .
C50 C 1.00800(11) 0.33739(15) 0.43757(13) 0.0299(5) Uani 1 1 d . . . . .
H50 H 1.0460 0.3111 0.4604 0.036 Uiso 1 1 calc R U . . .
C2 C 0.80224(11) 0.61057(13) 0.53786(12) 0.0258(4) Uani 1 1 d . . . . .
C51 C 0.98544(11) 0.33364(14) 0.35945(12) 0.0281(4) Uani 1 1 d . . . . .
H51 H 1.0085 0.3049 0.3301 0.034 Uiso 1 1 calc R U . . .
C25 C 0.67952(11) 0.41654(13) 0.38959(12) 0.0248(4) Uani 1 1 d . . . . .
C3 C 0.78147(11) 0.66000(13) 0.47389(12) 0.0260(4) Uani 1 1 d . . . . .
C46 C 0.68642(11) 0.32768(15) 0.49664(14) 0.0312(5) Uani 1 1 d . . . . .
H46 H 0.7105 0.3038 0.5402 0.037 Uiso 1 1 calc R U . . .
C9 C 0.82230(11) 0.83491(13) 0.37927(13) 0.0283(4) Uani 1 1 d . . . . .
C54 C 0.86584(11) 0.30716(15) 0.20570(13) 0.0311(5) Uani 1 1 d . . . . .
C27 C 0.57284(11) 0.44501(14) 0.30151(14) 0.0303(5) Uani 1 1 d . . . . .
C26 C 0.61298(11) 0.40106(14) 0.36755(13) 0.0291(4) Uani 1 1 d . . . . .
C1 C 0.78632(11) 0.52212(13) 0.53375(12) 0.0267(4) Uani 1 1 d . . . . .
H1A H 0.8021 0.4988 0.5835 0.032 Uiso 1 1 calc R U . . .
H1B H 0.7398 0.5163 0.5215 0.032 Uiso 1 1 calc R U . . .
C7 C 0.83365(11) 0.64508(14) 0.60579(13) 0.0289(4) Uani 1 1 d . . . . .
H7 H 0.8480 0.6126 0.6480 0.035 Uiso 1 1 calc R U . . .
C58 C 0.91652(12) 0.43798(15) 0.19764(13) 0.0303(5) Uani 1 1 d . . . . .
C4 C 0.79291(11) 0.74384(13) 0.47824(13) 0.0284(4) Uani 1 1 d . . . . .
C68 C 0.89379(10) 0.41552(13) 0.36970(11) 0.0242(4) Uani 1 1 d . . . . .
C6 C 0.84375(12) 0.72819(15) 0.61109(13) 0.0318(5) Uani 1 1 d . . . . .
H6 H 0.8639 0.7514 0.6570 0.038 Uiso 1 1 calc R U . . .
C10 C 0.80493(13) 0.88854(15) 0.31886(14) 0.0332(5) Uani 1 1 d . . . . .
H10 H 0.8372 0.9129 0.2994 0.040 Uiso 1 1 calc R U . . .
C20 C 0.89391(12) 0.81904(15) 0.40878(14) 0.0336(5) Uani 1 1 d . . . . .
H20 H 0.8983 0.7725 0.4428 0.040 Uiso 1 1 calc R U . . .
C11 C 0.74128(13) 0.90671(15) 0.28701(14) 0.0338(5) Uani 1 1 d . . . . .
C44 C 0.58522(12) 0.34762(16) 0.41009(15) 0.0362(5) Uani 1 1 d . . . . .
H44 H 0.5415 0.3359 0.3950 0.043 Uiso 1 1 calc R U . . .
C5 C 0.82368(12) 0.77569(14) 0.54794(14) 0.0307(5) Uani 1 1 d . . . . .
H5 H 0.8309 0.8310 0.5520 0.037 Uiso 1 1 calc R U . . .
C59 C 0.95508(14) 0.50870(15) 0.23579(15) 0.0353(5) Uani 1 1 d . . . . .
H59 H 0.9466 0.5123 0.2867 0.042 Uiso 1 1 calc R U . . .
C57 C 0.89180(13) 0.43585(17) 0.11889(14) 0.0367(5) Uani 1 1 d . . . . .
H57 H 0.9007 0.4786 0.0896 0.044 Uiso 1 1 calc R U . . .
C12 C 0.69470(13) 0.87006(16) 0.31636(15) 0.0375(5) Uani 1 1 d . . . . .
H12 H 0.6518 0.8824 0.2957 0.045 Uiso 1 1 calc R U . . .
C28 C 0.57468(12) 0.42285(16) 0.22684(14) 0.0358(5) Uani 1 1 d . . . . .
C65 C 0.84736(12) 0.23832(16) 0.25176(14) 0.0344(5) Uani 1 1 d . . . . .
H65 H 0.8813 0.2333 0.2979 0.041 Uiso 1 1 calc R U . . .
C32 C 0.53360(12) 0.50915(16) 0.31493(17) 0.0390(6) Uani 1 1 d . . . . .
C55 C 0.84184(13) 0.30915(17) 0.12714(14) 0.0377(5) Uani 1 1 d . . . . .
H55 H 0.8165 0.2666 0.1038 0.045 Uiso 1 1 calc R U . . .
C13 C 0.70874(12) 0.81449(16) 0.37639(16) 0.0367(5) Uani 1 1 d . . . . .
C45 C 0.62163(12) 0.31115(16) 0.47502(16) 0.0387(6) Uani 1 1 d . . . . .
H45 H 0.6023 0.2760 0.5033 0.046 Uiso 1 1 calc R U . . .
C17 C 0.72356(14) 0.96590(17) 0.22103(16) 0.0401(6) Uani 1 1 d . . . . .
H17 H 0.7633 0.9812 0.2057 0.048 Uiso 1 1 calc R U . . .
C31 C 0.49849(13) 0.55179(19) 0.2522(2) 0.0498(8) Uani 1 1 d . . . . .
H31 H 0.4729 0.5949 0.2605 0.060 Uiso 1 1 calc R U . . .
C29 C 0.53801(14) 0.4673(2) 0.16731(17) 0.0483(8) Uani 1 1 d . . . . .
H29 H 0.5387 0.4527 0.1179 0.058 Uiso 1 1 calc R U . . .
C56 C 0.85488(14) 0.37277(18) 0.08353(14) 0.0401(6) Uani 1 1 d . . . . .
C41 C 0.61386(15) 0.35043(18) 0.21298(16) 0.0425(6) Uani 1 1 d . . . . .
H41 H 0.6553 0.3525 0.2497 0.051 Uiso 1 1 calc R U . . .
C66 C 0.84153(16) 0.15702(17) 0.21135(18) 0.0467(7) Uani 1 1 d . . . . .
H66A H 0.8028 0.1561 0.1723 0.070 Uiso 1 1 calc R U . . .
H66B H 0.8400 0.1147 0.2471 0.070 Uiso 1 1 calc R U . . .
H66C H 0.8781 0.1491 0.1892 0.070 Uiso 1 1 calc R U . . .
C30 C 0.50062(14) 0.5321(2) 0.1790(2) 0.0520(8) Uani 1 1 d . . . . .
C21 C 0.92751(15) 0.8910(2) 0.45438(19) 0.0490(7) Uani 1 1 d . . . . .
H21A H 0.9251 0.9371 0.4218 0.074 Uiso 1 1 calc R U . . .
H21B H 0.9719 0.8779 0.4750 0.074 Uiso 1 1 calc R U . . .
H21C H 0.9065 0.9030 0.4949 0.074 Uiso 1 1 calc R U . . .
C22 C 0.92883(14) 0.79877(18) 0.34475(17) 0.0427(6) Uani 1 1 d . . . . .
H22A H 0.9055 0.7573 0.3131 0.064 Uiso 1 1 calc R U . . .
H22B H 0.9717 0.7802 0.3664 0.064 Uiso 1 1 calc R U . . .
H22C H 0.9310 0.8462 0.3150 0.064 Uiso 1 1 calc R U . . .
C67 C 0.78424(15) 0.25730(18) 0.27592(19) 0.0459(7) Uani 1 1 d . . . . .
H67A H 0.7884 0.3077 0.3025 0.069 Uiso 1 1 calc R U . . .
H67B H 0.7752 0.2153 0.3085 0.069 Uiso 1 1 calc R U . . .
H67C H 0.7497 0.2608 0.2319 0.069 Uiso 1 1 calc R U . . .
C60 C 1.02708(17) 0.4948(2) 0.2461(2) 0.0563(8) Uani 1 1 d . . . . .
H60A H 1.0386 0.4447 0.2721 0.084 Uiso 1 1 calc R U . . .
H60B H 1.0502 0.5381 0.2753 0.084 Uiso 1 1 calc R U . . .
H60C H 1.0380 0.4928 0.1974 0.084 Uiso 1 1 calc R U . . .
C18 C 0.67875(16) 0.9271(2) 0.15348(16) 0.0477(7) Uani 1 1 d . . . . .
H18A H 0.6988 0.8798 0.1386 0.072 Uiso 1 1 calc R U . . .
H18B H 0.6700 0.9646 0.1121 0.072 Uiso 1 1 calc R U . . .
H18C H 0.6391 0.9124 0.1670 0.072 Uiso 1 1 calc R U . . .
C69 C 0.74987(16) 0.66218(17) 0.23225(17) 0.0458(7) Uani 1 1 d . . . . .
H69A H 0.7912 0.6808 0.2245 0.055 Uiso 1 1 calc R U . . .
H69B H 0.7368 0.6961 0.2699 0.055 Uiso 1 1 calc R U . . .
C42 C 0.6279(2) 0.3475(3) 0.13460(18) 0.0655(10) Uani 1 1 d . . . . .
H42A H 0.5881 0.3432 0.0975 0.098 Uiso 1 1 calc R U . . .
H42B H 0.6545 0.3016 0.1308 0.098 Uiso 1 1 calc R U . . .
H42C H 0.6500 0.3959 0.1258 0.098 Uiso 1 1 calc R U . . .
C14 C 0.65262(14) 0.7723(2) 0.39934(19) 0.0502(7) Uani 1 1 d . . . . .
H14 H 0.6706 0.7333 0.4391 0.060 Uiso 1 1 calc R U . . .
C61 C 0.93494(19) 0.58885(18) 0.19745(18) 0.0525(8) Uani 1 1 d . . . . .
H61A H 0.9459 0.5898 0.1488 0.079 Uiso 1 1 calc R U . . .
H61B H 0.9570 0.6318 0.2281 0.079 Uiso 1 1 calc R U . . .
H61C H 0.8892 0.5957 0.1912 0.079 Uiso 1 1 calc R U . . .
C72 C 0.72693(19) 0.52610(18) 0.19184(17) 0.0498(8) Uani 1 1 d . . . . .
H72A H 0.6894 0.4976 0.2004 0.060 Uiso 1 1 calc R U . . .
H72B H 0.7588 0.4869 0.1842 0.060 Uiso 1 1 calc R U . . .
C19 C 0.69348(17) 1.04252(18) 0.24557(19) 0.0486(7) Uani 1 1 d . . . . .
H19A H 0.6545 1.0289 0.2613 0.073 Uiso 1 1 calc R U . . .
H19B H 0.6837 1.0795 0.2038 0.073 Uiso 1 1 calc R U . . .
H19C H 0.7233 1.0671 0.2870 0.073 Uiso 1 1 calc R U . . .
C37 C 0.50638(15) 0.6393(2) 0.0853(2) 0.0525(8) Uani 1 1 d . . . . .
H37A H 0.5373 0.6689 0.1220 0.079 Uiso 0.46(2) 1 calc R U P A 1
H37B H 0.4819 0.6761 0.0491 0.079 Uiso 0.46(2) 1 calc R U P A 1
H37C H 0.5285 0.6017 0.0597 0.079 Uiso 0.46(2) 1 calc R U P A 1
H37D H 0.5082 0.6783 0.1249 0.079 Uiso 0.54(2) 1 calc R U P A 2
H37E H 0.4870 0.6633 0.0374 0.079 Uiso 0.54(2) 1 calc R U P A 2
H37F H 0.5492 0.6217 0.0846 0.079 Uiso 0.54(2) 1 calc R U P A 2
C63 C 0.8778(2) 0.3679(3) -0.04637(17) 0.0646(10) Uani 1 1 d . . . . .
H63A H 0.9084 0.4106 -0.0315 0.097 Uiso 1 1 calc R U . . .
H63B H 0.8585 0.3725 -0.0994 0.097 Uiso 1 1 calc R U . . .
H63C H 0.8993 0.3168 -0.0367 0.097 Uiso 1 1 calc R U . . .
C62 C 0.82635(17) 0.3735(2) -0.00184(15) 0.0521(8) Uani 1 1 d . . . . .
H62 H 0.7993 0.3253 -0.0136 0.063 Uiso 1 1 calc R U . . .
C33 C 0.52795(16) 0.5306(2) 0.3959(2) 0.0571(9) Uani 1 1 d . . . . .
H33 H 0.5197 0.4790 0.4182 0.069 Uiso 1 1 calc R U . . .
C71 C 0.70887(17) 0.5806(2) 0.12480(17) 0.0519(8) Uani 1 1 d . . . . .
H71A H 0.6693 0.5628 0.0912 0.062 Uiso 1 1 calc R U . . .
H71B H 0.7428 0.5826 0.0968 0.062 Uiso 1 1 calc R U . . .
C64 C 0.78276(18) 0.4462(3) -0.02429(18) 0.0625(9) Uani 1 1 d . . . . .
H64A H 0.7450 0.4408 -0.0037 0.094 Uiso 1 1 calc R U . . .
H64B H 0.7702 0.4494 -0.0785 0.094 Uiso 1 1 calc R U . . .
H64C H 0.8056 0.4944 -0.0048 0.094 Uiso 1 1 calc R U . . .
C43 C 0.5799(2) 0.2715(2) 0.2265(2) 0.0636(9) Uani 1 1 d . . . . .
H43A H 0.5705 0.2725 0.2760 0.095 Uiso 1 1 calc R U . . .
H43B H 0.6075 0.2266 0.2229 0.095 Uiso 1 1 calc R U . . .
H43C H 0.5404 0.2661 0.1890 0.095 Uiso 1 1 calc R U . . .
C70 C 0.69978(18) 0.6629(2) 0.1591(2) 0.0592(9) Uani 1 1 d . . . . .
H70A H 0.7075 0.7064 0.1264 0.071 Uiso 1 1 calc R U . . .
H70B H 0.6567 0.6684 0.1683 0.071 Uiso 1 1 calc R U . . .
C34 C 0.58985(17) 0.5608(3) 0.4465(2) 0.0655(11) Uani 1 1 d . . . . .
H34A H 0.6193 0.5166 0.4602 0.098 Uiso 1 1 calc R U . . .
H34B H 0.5806 0.5842 0.4915 0.098 Uiso 1 1 calc R U . . .
H34C H 0.6090 0.6008 0.4201 0.098 Uiso 1 1 calc R U . . .
C15 C 0.61090(19) 0.7237(3) 0.3307(2) 0.0667(10) Uani 1 1 d . . . . .
H15A H 0.5927 0.7604 0.2907 0.100 Uiso 1 1 calc R U . . .
H15B H 0.5768 0.6959 0.3471 0.100 Uiso 1 1 calc R U . . .
H15C H 0.6378 0.6854 0.3126 0.100 Uiso 1 1 calc R U . . .
C35 C 0.47198(18) 0.5828(2) 0.4032(2) 0.0650(10) Uani 1 1 d . . . . .
H35A H 0.4769 0.6353 0.3828 0.097 Uiso 1 1 calc R U . . .
H35B H 0.4707 0.5877 0.4557 0.097 Uiso 1 1 calc R U . . .
H35C H 0.4326 0.5588 0.3759 0.097 Uiso 1 1 calc R U . . .
C16 C 0.6102(2) 0.8279(3) 0.4305(3) 0.0756(12) Uani 1 1 d . . . . .
H16A H 0.6357 0.8583 0.4715 0.113 Uiso 1 1 calc R U . . .
H16B H 0.5784 0.7973 0.4487 0.113 Uiso 1 1 calc R U . . .
H16C H 0.5891 0.8641 0.3915 0.113 Uiso 1 1 calc R U . . .
C39 C 0.4128(3) 0.5457(4) 0.0651(3) 0.0407(12) Uani 0.5 1 d . . P A 1
H39A H 0.4356 0.5089 0.0395 0.061 Uiso 0.5 1 calc R U P A 1
H39B H 0.3876 0.5819 0.0289 0.061 Uiso 0.5 1 calc R U P A 1
H39C H 0.3849 0.5161 0.0903 0.061 Uiso 0.5 1 calc R U P A 1
C40 C 0.3978(3) 0.5853(4) 0.0990(4) 0.0485(14) Uani 0.5 1 d . . P A 2
H40A H 0.3747 0.5359 0.1006 0.073 Uiso 0.5 1 calc R U P A 2
H40B H 0.3790 0.6144 0.0537 0.073 Uiso 0.5 1 calc R U P A 2
H40C H 0.3956 0.6176 0.1424 0.073 Uiso 0.5 1 calc R U P A 2
C38 C 0.4620(3) 0.5948(6) 0.1243(5) 0.0263(17) Uani 0.46(2) 1 d . . P A 1
H38 H 0.4396 0.6322 0.1515 0.032 Uiso 0.46(2) 1 calc R U P A 1
C36 C 0.4661(3) 0.5671(8) 0.0997(7) 0.046(2) Uani 0.54(2) 1 d . . P A 2
H36 H 0.4673 0.5262 0.0610 0.055 Uiso 0.54(2) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Cl1 2.3962(7) . ?
Mo1 O1 1.9696(15) . ?
Mo1 O3 1.9431(15) . ?
Mo1 O2 1.9534(16) . ?
Mo1 O4 2.1321(16) . ?
Mo1 N1 2.1709(18) . ?
O1 C3 1.347(3) . ?
O3 C68 1.344(2) . ?
O2 C25 1.339(3) . ?
O4 C69 1.450(3) . ?
O4 C72 1.450(3) . ?
N1 C23 1.504(3) . ?
N1 C47 1.496(3) . ?
N1 C1 1.504(3) . ?
C24 C23 1.495(3) . ?
C24 C25 1.412(3) . ?
C24 C46 1.396(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C53 C52 1.500(3) . ?
C53 C54 1.401(3) . ?
C53 C58 1.409(3) . ?
C48 C47 1.520(3) . ?
C48 C49 1.388(3) . ?
C48 C68 1.415(3) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C49 H49 0.9300 . ?
C49 C50 1.387(3) . ?
C52 C51 1.394(3) . ?
C52 C68 1.405(3) . ?
C8 C9 1.406(3) . ?
C8 C4 1.503(3) . ?
C8 C13 1.425(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.391(3) . ?
C2 C3 1.409(3) . ?
C2 C1 1.504(3) . ?
C2 C7 1.387(3) . ?
C51 H51 0.9300 . ?
C25 C26 1.406(3) . ?
C3 C4 1.411(3) . ?
C46 H46 0.9300 . ?
C46 C45 1.374(3) . ?
C9 C10 1.395(3) . ?
C9 C20 1.521(3) . ?
C54 C65 1.516(4) . ?
C54 C55 1.402(3) . ?
C27 C26 1.497(3) . ?
C27 C28 1.410(4) . ?
C27 C32 1.406(4) . ?
C26 C44 1.389(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C7 H7 0.9300 . ?
C7 C6 1.395(3) . ?
C58 C59 1.509(4) . ?
C58 C57 1.407(3) . ?
C4 C5 1.391(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.377(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(4) . ?
C20 H20 0.9800 . ?
C20 C21 1.535(4) . ?
C20 C22 1.545(4) . ?
C11 C12 1.366(4) . ?
C11 C17 1.528(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.395(4) . ?
C5 H5 0.9300 . ?
C59 H59 0.9800 . ?
C59 C60 1.518(4) . ?
C59 C61 1.517(4) . ?
C57 H57 0.9300 . ?
C57 C56 1.378(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.406(4) . ?
C28 C29 1.393(4) . ?
C28 C41 1.514(4) . ?
C65 H65 0.9800 . ?
C65 C66 1.526(4) . ?
C65 C67 1.533(4) . ?
C32 C31 1.405(4) . ?
C32 C33 1.538(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.382(4) . ?
C13 C14 1.518(4) . ?
C45 H45 0.9300 . ?
C17 H17 0.9800 . ?
C17 C18 1.518(4) . ?
C17 C19 1.532(4) . ?
C31 H31 0.9300 . ?
C31 C30 1.376(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.381(5) . ?
C56 C62 1.531(4) . ?
C41 H41 0.9800 . ?
C41 C42 1.514(4) . ?
C41 C43 1.541(5) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C30 C38 1.543(6) . ?
C30 C36 1.574(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.505(4) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C14 H14 0.9800 . ?
C14 C15 1.579(5) . ?
C14 C16 1.486(5) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C71 1.494(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C37 H37D 0.9600 . ?
C37 H37E 0.9600 . ?
C37 H37F 0.9600 . ?
C37 C38 1.493(7) . ?
C37 C36 1.528(8) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C63 C62 1.497(5) . ?
C62 H62 0.9800 . ?
C62 C64 1.521(5) . ?
C33 H33 0.9800 . ?
C33 C34 1.514(5) . ?
C33 C35 1.501(5) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C70 1.529(5) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39 C38 1.552(11) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C40 C36 1.479(11) . ?
C38 H38 0.9800 . ?
C36 H36 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 Cl1 84.27(5) . . ?
O1 Mo1 O4 89.34(7) . . ?
O1 Mo1 N1 92.74(7) . . ?
O3 Mo1 Cl1 83.98(5) . . ?
O3 Mo1 O1 167.96(7) . . ?
O3 Mo1 O2 95.58(7) . . ?
O3 Mo1 O4 92.93(7) . . ?
O3 Mo1 N1 85.95(7) . . ?
O2 Mo1 Cl1 175.29(5) . . ?
O2 Mo1 O1 96.34(7) . . ?
O2 Mo1 O4 87.13(7) . . ?
O2 Mo1 N1 88.25(7) . . ?
O4 Mo1 Cl1 88.21(6) . . ?
O4 Mo1 N1 175.12(7) . . ?
N1 Mo1 Cl1 96.39(6) . . ?
C3 O1 Mo1 121.10(13) . . ?
C68 O3 Mo1 129.07(13) . . ?
C25 O2 Mo1 135.16(14) . . ?
C69 O4 Mo1 127.67(15) . . ?
C69 O4 C72 111.0(2) . . ?
C72 O4 Mo1 121.23(15) . . ?
C23 N1 Mo1 111.43(12) . . ?
C47 N1 Mo1 109.90(13) . . ?
C47 N1 C23 106.98(16) . . ?
C47 N1 C1 110.24(16) . . ?
C1 N1 Mo1 109.59(13) . . ?
C1 N1 C23 108.67(17) . . ?
C25 C24 C23 121.19(19) . . ?
C46 C24 C23 120.08(19) . . ?
C46 C24 C25 118.5(2) . . ?
N1 C23 H23A 108.2 . . ?
N1 C23 H23B 108.2 . . ?
C24 C23 N1 116.30(17) . . ?
C24 C23 H23A 108.2 . . ?
C24 C23 H23B 108.2 . . ?
H23A C23 H23B 107.4 . . ?
C54 C53 C52 120.3(2) . . ?
C54 C53 C58 120.6(2) . . ?
C58 C53 C52 119.0(2) . . ?
C49 C48 C47 117.40(18) . . ?
C49 C48 C68 118.3(2) . . ?
C68 C48 C47 124.25(18) . . ?
N1 C47 C48 114.08(16) . . ?
N1 C47 H47A 108.7 . . ?
N1 C47 H47B 108.7 . . ?
C48 C47 H47A 108.7 . . ?
C48 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
C48 C49 H49 119.2 . . ?
C50 C49 C48 121.6(2) . . ?
C50 C49 H49 119.2 . . ?
C51 C52 C53 121.98(19) . . ?
C51 C52 C68 119.28(19) . . ?
C68 C52 C53 118.73(18) . . ?
C9 C8 C4 120.5(2) . . ?
C9 C8 C13 118.1(2) . . ?
C13 C8 C4 121.4(2) . . ?
C49 C50 H50 120.1 . . ?
C49 C50 C51 119.8(2) . . ?
C51 C50 H50 120.1 . . ?
C3 C2 C1 120.06(19) . . ?
C7 C2 C3 119.4(2) . . ?
C7 C2 C1 120.4(2) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 C52 120.5(2) . . ?
C50 C51 H51 119.8 . . ?
O2 C25 C24 120.62(19) . . ?
O2 C25 C26 119.08(19) . . ?
C26 C25 C24 120.3(2) . . ?
O1 C3 C2 119.7(2) . . ?
O1 C3 C4 119.7(2) . . ?
C2 C3 C4 120.6(2) . . ?
C24 C46 H46 119.2 . . ?
C45 C46 C24 121.7(2) . . ?
C45 C46 H46 119.2 . . ?
C8 C9 C20 122.6(2) . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 C20 117.2(2) . . ?
C53 C54 C65 121.3(2) . . ?
C53 C54 C55 118.9(2) . . ?
C55 C54 C65 119.7(2) . . ?
C28 C27 C26 120.5(2) . . ?
C32 C27 C26 119.1(2) . . ?
C32 C27 C28 120.4(2) . . ?
C25 C26 C27 119.9(2) . . ?
C44 C26 C25 118.9(2) . . ?
C44 C26 C27 121.1(2) . . ?
N1 C1 C2 115.48(19) . . ?
N1 C1 H1A 108.4 . . ?
N1 C1 H1B 108.4 . . ?
C2 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 . . ?
H1A C1 H1B 107.5 . . ?
C2 C7 H7 119.8 . . ?
C2 C7 C6 120.4(2) . . ?
C6 C7 H7 119.8 . . ?
C53 C58 C59 120.5(2) . . ?
C57 C58 C53 117.7(2) . . ?
C57 C58 C59 121.8(2) . . ?
C3 C4 C8 122.0(2) . . ?
C5 C4 C8 120.2(2) . . ?
C5 C4 C3 117.8(2) . . ?
O3 C68 C48 123.51(19) . . ?
O3 C68 C52 115.93(18) . . ?
C52 C68 C48 120.53(19) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 C7 119.6(2) . . ?
C5 C6 H6 120.2 . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.1(2) . . ?
C11 C10 H10 118.9 . . ?
C9 C20 H20 107.8 . . ?
C9 C20 C21 111.4(2) . . ?
C9 C20 C22 112.5(2) . . ?
C21 C20 H20 107.8 . . ?
C21 C20 C22 109.2(2) . . ?
C22 C20 H20 107.8 . . ?
C10 C11 C17 121.1(2) . . ?
C12 C11 C10 117.9(2) . . ?
C12 C11 C17 121.0(2) . . ?
C26 C44 H44 119.3 . . ?
C26 C44 C45 121.3(2) . . ?
C45 C44 H44 119.3 . . ?
C4 C5 H5 118.9 . . ?
C6 C5 C4 122.3(2) . . ?
C6 C5 H5 118.9 . . ?
C58 C59 H59 106.5 . . ?
C58 C59 C60 111.7(2) . . ?
C58 C59 C61 113.7(2) . . ?
C60 C59 H59 106.5 . . ?
C61 C59 H59 106.5 . . ?
C61 C59 C60 111.4(3) . . ?
C58 C57 H57 118.8 . . ?
C56 C57 C58 122.5(2) . . ?
C56 C57 H57 118.8 . . ?
C11 C12 H12 118.5 . . ?
C11 C12 C13 123.0(2) . . ?
C13 C12 H12 118.5 . . ?
C27 C28 C41 119.9(2) . . ?
C29 C28 C27 118.4(3) . . ?
C29 C28 C41 121.7(3) . . ?
C54 C65 H65 107.5 . . ?
C54 C65 C66 113.9(2) . . ?
C54 C65 C67 110.6(2) . . ?
C66 C65 H65 107.5 . . ?
C66 C65 C67 109.6(2) . . ?
C67 C65 H65 107.5 . . ?
C27 C32 C33 120.9(2) . . ?
C31 C32 C27 118.1(3) . . ?
C31 C32 C33 120.9(3) . . ?
C54 C55 H55 119.2 . . ?
C56 C55 C54 121.6(3) . . ?
C56 C55 H55 119.2 . . ?
C8 C13 C14 123.3(2) . . ?
C12 C13 C8 118.7(2) . . ?
C12 C13 C14 117.9(2) . . ?
C46 C45 C44 119.3(2) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C11 C17 H17 108.0 . . ?
C11 C17 C19 110.7(2) . . ?
C18 C17 C11 111.1(2) . . ?
C18 C17 H17 108.0 . . ?
C18 C17 C19 110.9(3) . . ?
C19 C17 H17 108.0 . . ?
C32 C31 H31 118.8 . . ?
C30 C31 C32 122.3(3) . . ?
C30 C31 H31 118.8 . . ?
C28 C29 H29 118.8 . . ?
C30 C29 C28 122.4(3) . . ?
C30 C29 H29 118.8 . . ?
C57 C56 C55 118.7(2) . . ?
C57 C56 C62 121.4(3) . . ?
C55 C56 C62 119.9(3) . . ?
C28 C41 H41 107.7 . . ?
C28 C41 C42 114.2(3) . . ?
C28 C41 C43 110.7(3) . . ?
C42 C41 H41 107.7 . . ?
C42 C41 C43 108.5(3) . . ?
C43 C41 H41 107.7 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C31 C30 C29 118.4(3) . . ?
C31 C30 C38 109.5(5) . . ?
C31 C30 C36 133.2(6) . . ?
C29 C30 C38 132.0(5) . . ?
C29 C30 C36 108.4(7) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 C69 H69A 110.9 . . ?
O4 C69 H69B 110.9 . . ?
O4 C69 C70 104.0(2) . . ?
H69A C69 H69B 109.0 . . ?
C70 C69 H69A 110.9 . . ?
C70 C69 H69B 110.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C13 C14 H14 107.6 . . ?
C13 C14 C15 111.0(3) . . ?
C15 C14 H14 107.6 . . ?
C16 C14 C13 113.4(3) . . ?
C16 C14 H14 107.6 . . ?
C16 C14 C15 109.4(3) . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O4 C72 H72A 110.6 . . ?
O4 C72 H72B 110.6 . . ?
O4 C72 C71 105.5(2) . . ?
H72A C72 H72B 108.8 . . ?
C71 C72 H72A 110.6 . . ?
C71 C72 H72B 110.6 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
H37D C37 H37E 109.5 . . ?
H37D C37 H37F 109.5 . . ?
H37E C37 H37F 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
C36 C37 H37D 109.5 . . ?
C36 C37 H37E 109.5 . . ?
C36 C37 H37F 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
C56 C62 H62 107.2 . . ?
C63 C62 C56 111.7(3) . . ?
C63 C62 H62 107.2 . . ?
C63 C62 C64 112.3(3) . . ?
C64 C62 C56 111.0(3) . . ?
C64 C62 H62 107.2 . . ?
C32 C33 H33 104.5 . . ?
C34 C33 C32 114.5(3) . . ?
C34 C33 H33 104.5 . . ?
C35 C33 C32 116.6(3) . . ?
C35 C33 H33 104.5 . . ?
C35 C33 C34 110.8(3) . . ?
C72 C71 H71A 110.9 . . ?
C72 C71 H71B 110.9 . . ?
C72 C71 C70 104.1(3) . . ?
H71A C71 H71B 109.0 . . ?
C70 C71 H71A 110.9 . . ?
C70 C71 H71B 110.9 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C69 C70 C71 102.8(3) . . ?
C69 C70 H70A 111.2 . . ?
C69 C70 H70B 111.2 . . ?
C71 C70 H70A 111.2 . . ?
C71 C70 H70B 111.2 . . ?
H70A C70 H70B 109.1 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
C30 C38 C39 105.8(6) . . ?
C30 C38 H38 110.6 . . ?
C37 C38 C30 109.6(4) . . ?
C37 C38 C39 109.5(6) . . ?
C37 C38 H38 110.6 . . ?
C39 C38 H38 110.6 . . ?
C30 C36 H36 108.4 . . ?
C37 C36 C30 106.2(6) . . ?
C37 C36 H36 108.4 . . ?
C40 C36 C30 110.0(8) . . ?
C40 C36 C37 115.1(8) . . ?
C40 C36 H36 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 O1 C3 C2 -48.5(3) . . . . ?
Mo1 O1 C3 C4 130.80(18) . . . . ?
Mo1 O3 C68 C48 18.1(3) . . . . ?
Mo1 O3 C68 C52 -163.94(15) . . . . ?
Mo1 O2 C25 C24 -18.6(3) . . . . ?
Mo1 O2 C25 C26 160.22(17) . . . . ?
Mo1 O4 C69 C70 -156.9(2) . . . . ?
Mo1 O4 C72 C71 179.2(2) . . . . ?
Mo1 N1 C23 C24 -61.5(2) . . . . ?
Mo1 N1 C47 C48 -61.09(19) . . . . ?
Mo1 N1 C1 C2 -53.3(2) . . . . ?
O1 C3 C4 C8 -2.6(3) . . . . ?
O1 C3 C4 C5 179.0(2) . . . . ?
O2 C25 C26 C27 -3.1(3) . . . . ?
O2 C25 C26 C44 179.9(2) . . . . ?
O4 C69 C70 C71 -32.7(4) . . . . ?
O4 C72 C71 C70 -23.3(4) . . . . ?
C24 C25 C26 C27 175.7(2) . . . . ?
C24 C25 C26 C44 -1.3(3) . . . . ?
C24 C46 C45 C44 -0.7(4) . . . . ?
C23 N1 C47 C48 60.0(2) . . . . ?
C23 N1 C1 C2 -175.30(18) . . . . ?
C23 C24 C25 O2 -6.4(3) . . . . ?
C23 C24 C25 C26 174.8(2) . . . . ?
C23 C24 C46 C45 -173.8(2) . . . . ?
C53 C52 C51 C50 178.4(2) . . . . ?
C53 C52 C68 O3 4.5(3) . . . . ?
C53 C52 C68 C48 -177.5(2) . . . . ?
C53 C54 C65 C66 -147.4(2) . . . . ?
C53 C54 C65 C67 88.7(3) . . . . ?
C53 C54 C55 C56 0.5(4) . . . . ?
C53 C58 C59 C60 85.8(3) . . . . ?
C53 C58 C59 C61 -147.1(3) . . . . ?
C53 C58 C57 C56 1.3(4) . . . . ?
C48 C49 C50 C51 -0.3(4) . . . . ?
C47 N1 C23 C24 178.36(17) . . . . ?
C47 N1 C1 C2 67.8(2) . . . . ?
C47 C48 C49 C50 -176.4(2) . . . . ?
C47 C48 C68 O3 -6.4(3) . . . . ?
C47 C48 C68 C52 175.7(2) . . . . ?
C49 C48 C47 N1 -149.0(2) . . . . ?
C49 C48 C68 O3 176.2(2) . . . . ?
C49 C48 C68 C52 -1.7(3) . . . . ?
C49 C50 C51 C52 -0.2(4) . . . . ?
C52 C53 C54 C65 2.1(3) . . . . ?
C52 C53 C54 C55 178.3(2) . . . . ?
C52 C53 C58 C59 0.2(3) . . . . ?
C52 C53 C58 C57 -179.2(2) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C8 C9 C20 C21 -106.4(3) . . . . ?
C8 C9 C20 C22 130.5(2) . . . . ?
C8 C4 C5 C6 -177.3(2) . . . . ?
C8 C13 C14 C15 -118.2(3) . . . . ?
C8 C13 C14 C16 118.1(3) . . . . ?
C2 C3 C4 C8 176.7(2) . . . . ?
C2 C3 C4 C5 -1.6(3) . . . . ?
C2 C7 C6 C5 -1.5(4) . . . . ?
C51 C52 C68 O3 -176.8(2) . . . . ?
C51 C52 C68 C48 1.3(3) . . . . ?
C25 C24 C23 N1 50.2(3) . . . . ?
C25 C24 C46 C45 1.3(4) . . . . ?
C25 C26 C44 C45 1.9(4) . . . . ?
C3 C2 C1 N1 61.6(3) . . . . ?
C3 C2 C7 C6 1.0(3) . . . . ?
C3 C4 C5 C6 1.1(4) . . . . ?
C46 C24 C23 N1 -134.9(2) . . . . ?
C46 C24 C25 O2 178.6(2) . . . . ?
C46 C24 C25 C26 -0.2(3) . . . . ?
C9 C8 C4 C3 -111.9(3) . . . . ?
C9 C8 C4 C5 66.4(3) . . . . ?
C9 C8 C13 C12 -2.9(4) . . . . ?
C9 C8 C13 C14 173.9(3) . . . . ?
C9 C10 C11 C12 -0.2(4) . . . . ?
C9 C10 C11 C17 179.8(2) . . . . ?
C54 C53 C52 C51 84.9(3) . . . . ?
C54 C53 C52 C68 -96.4(3) . . . . ?
C54 C53 C58 C59 177.8(2) . . . . ?
C54 C53 C58 C57 -1.6(3) . . . . ?
C54 C55 C56 C57 -0.8(4) . . . . ?
C54 C55 C56 C62 -178.5(3) . . . . ?
C27 C26 C44 C45 -175.1(3) . . . . ?
C27 C28 C29 C30 0.5(4) . . . . ?
C27 C28 C41 C42 -162.9(3) . . . . ?
C27 C28 C41 C43 74.3(3) . . . . ?
C27 C32 C31 C30 1.0(4) . . . . ?
C27 C32 C33 C34 65.2(4) . . . . ?
C27 C32 C33 C35 -163.1(3) . . . . ?
C26 C27 C28 C29 -178.0(2) . . . . ?
C26 C27 C28 C41 4.3(4) . . . . ?
C26 C27 C32 C31 177.3(2) . . . . ?
C26 C27 C32 C33 -4.2(4) . . . . ?
C26 C44 C45 C46 -0.9(4) . . . . ?
C1 N1 C23 C24 59.4(2) . . . . ?
C1 N1 C47 C48 178.01(17) . . . . ?
C1 C2 C3 O1 -4.3(3) . . . . ?
C1 C2 C3 C4 176.4(2) . . . . ?
C1 C2 C7 C6 -174.8(2) . . . . ?
C7 C2 C3 O1 180.0(2) . . . . ?
C7 C2 C3 C4 0.6(3) . . . . ?
C7 C2 C1 N1 -122.7(2) . . . . ?
C7 C6 C5 C4 0.5(4) . . . . ?
C58 C53 C52 C51 -97.5(3) . . . . ?
C58 C53 C52 C68 81.2(3) . . . . ?
C58 C53 C54 C65 -175.5(2) . . . . ?
C58 C53 C54 C55 0.7(3) . . . . ?
C58 C57 C56 C55 -0.2(4) . . . . ?
C58 C57 C56 C62 177.5(3) . . . . ?
C4 C8 C9 C10 -176.2(2) . . . . ?
C4 C8 C9 C20 4.1(3) . . . . ?
C4 C8 C13 C12 175.3(2) . . . . ?
C4 C8 C13 C14 -7.8(4) . . . . ?
C68 C48 C47 N1 33.5(3) . . . . ?
C68 C48 C49 C50 1.3(3) . . . . ?
C68 C52 C51 C50 -0.3(4) . . . . ?
C10 C9 C20 C21 73.9(3) . . . . ?
C10 C9 C20 C22 -49.2(3) . . . . ?
C10 C11 C12 C13 -0.8(4) . . . . ?
C10 C11 C17 C18 123.5(3) . . . . ?
C10 C11 C17 C19 -112.8(3) . . . . ?
C20 C9 C10 C11 179.3(2) . . . . ?
C11 C12 C13 C8 2.4(4) . . . . ?
C11 C12 C13 C14 -174.6(3) . . . . ?
C59 C58 C57 C56 -178.0(3) . . . . ?
C57 C58 C59 C60 -94.9(3) . . . . ?
C57 C58 C59 C61 32.2(4) . . . . ?
C57 C56 C62 C63 67.5(4) . . . . ?
C57 C56 C62 C64 -58.7(4) . . . . ?
C12 C11 C17 C18 -56.5(4) . . . . ?
C12 C11 C17 C19 67.2(3) . . . . ?
C12 C13 C14 C15 58.7(4) . . . . ?
C12 C13 C14 C16 -65.0(4) . . . . ?
C28 C27 C26 C25 76.7(3) . . . . ?
C28 C27 C26 C44 -106.4(3) . . . . ?
C28 C27 C32 C31 -2.2(4) . . . . ?
C28 C27 C32 C33 176.2(3) . . . . ?
C28 C29 C30 C31 -1.7(4) . . . . ?
C28 C29 C30 C38 173.0(4) . . . . ?
C28 C29 C30 C36 -179.8(4) . . . . ?
C65 C54 C55 C56 176.8(2) . . . . ?
C32 C27 C26 C25 -102.9(3) . . . . ?
C32 C27 C26 C44 74.1(3) . . . . ?
C32 C27 C28 C29 1.5(4) . . . . ?
C32 C27 C28 C41 -176.2(2) . . . . ?
C32 C31 C30 C29 1.0(4) . . . . ?
C32 C31 C30 C38 -174.9(4) . . . . ?
C32 C31 C30 C36 178.5(5) . . . . ?
C55 C54 C65 C66 36.4(3) . . . . ?
C55 C54 C65 C67 -87.5(3) . . . . ?
C55 C56 C62 C63 -114.8(3) . . . . ?
C55 C56 C62 C64 119.0(3) . . . . ?
C13 C8 C9 C10 2.0(3) . . . . ?
C13 C8 C9 C20 -177.7(2) . . . . ?
C13 C8 C4 C3 69.9(3) . . . . ?
C13 C8 C4 C5 -111.8(3) . . . . ?
C17 C11 C12 C13 179.2(3) . . . . ?
C31 C32 C33 C34 -116.3(3) . . . . ?
C31 C32 C33 C35 15.3(5) . . . . ?
C31 C30 C38 C37 115.6(6) . . . . ?
C31 C30 C38 C39 -126.4(5) . . . . ?
C31 C30 C36 C37 83.9(8) . . . . ?
C31 C30 C36 C40 -41.2(11) . . . . ?
C29 C28 C41 C42 19.5(4) . . . . ?
C29 C28 C41 C43 -103.4(3) . . . . ?
C29 C30 C38 C37 -59.4(9) . . . . ?
C29 C30 C38 C39 58.5(6) . . . . ?
C29 C30 C36 C37 -98.4(9) . . . . ?
C29 C30 C36 C40 136.5(8) . . . . ?
C41 C28 C29 C30 178.2(3) . . . . ?
C69 O4 C72 C71 2.7(4) . . . . ?
C72 O4 C69 C70 19.3(4) . . . . ?
C72 C71 C70 C69 34.6(4) . . . . ?
C33 C32 C31 C30 -177.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_p-1
_database_code_depnum_ccdc_archive 'CCDC 1991111'
loop_
_audit_author_name
_audit_author_address
'Dae Young Bae'
;Pohang University of Science and Technology
South Korea
;
_audit_update_record             
;
2021-09-23 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2021-09-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C132 H168 Cl5 K5 Mo2 N2 O6, 2.5(C5 H12)'
_chemical_formula_sum            'C144.50 H198 Cl5 K5 Mo2 N2 O6'
_chemical_formula_weight         2623.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0014 '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 0.1159 0.1373 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.1599 0.2166 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -2.4370 0.6015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0028 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0061 0.0052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.820(4)
_cell_length_b                   21.472(4)
_cell_length_c                   23.757(5)
_cell_angle_alpha                111.84(3)
_cell_angle_beta                 100.76(3)
_cell_angle_gamma                99.58(3)
_cell_volume                     8457(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    41484
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.280
_cell_measurement_theta_min      1.184
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2782
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.886
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            75919
_diffrn_reflns_point_group_measured_fraction_full 0.886
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        23.328
_diffrn_reflns_theta_max         27.280
_diffrn_reflns_theta_min         1.184
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.886
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.660
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21927
_reflns_number_total             41484
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.760
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1513
_refine_ls_number_reflns         41484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0770
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1495P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2162
_refine_ls_wR_factor_ref         0.2444
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C144) = Uanis(C143) = Uanis(C145) = Uanis(C146) = Uanis(C147)
Uanis(C138) = Uanis(C141) = Uanis(C139) = Uanis(C142) = Uanis(C140)
Uanis(C148) = Uanis(C149) = Uanis(C150) = Uanis(C151) = Uanis(C152)
3. Others
 Fixed Sof: C150(0.5) H15A(0.5) H15B(0.5) C151(0.5) H15C(0.5) H15D(0.5)
 C152(0.5) H15E(0.5) H15F(0.5) H15G(0.5) C149(0.5) H14A(0.5) H14B(0.5)
 C143(0.5) H14F(0.5) H14G(0.5) H14H(0.5) C146(0.5) H14I(0.5) H14J(0.5)
 C145(0.5) H14K(0.5) H14L(0.5) C147(0.5) H14M(0.5) H14N(0.5) H14O(0.5)
 C144(0.5) H14P(0.5) H14Q(0.5) C148(0.5) H14C(0.5) H14D(0.5) H14E(0.5)
 C141(0.5) H14R(0.5) H14S(0.5) C139(0.5) H13U(0.5) H13V(0.5) C142(0.5)
 H14T(0.5) H14U(0.5) H14V(0.5) C140(0.5) H14W(0.5) H14X(0.5) C138(0.5)
 H13W(0.5) H13X(0.5) H13Y(0.5)
4.a Ternary CH refined with riding coordinates:
 C127(H127), C20(H20), C51(H51), C61(H61), C17(H17), C39(H39), C7(H7),
 C105(H105), C86(H86), C130(H130), C80(H80), C102(H102), C83(H83), C36(H36),
 C124(H124), C108(H108), C64(H64), C42(H42)
4.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C57(H57A,H57B), C96(H96A,H96B), C118(H11A,H11B), C33(H33A,
 H33B), C77(H77A,H77B), C135(H13L,H13M), C136(H13N,H13O), C150(H15A,H15B),
 C151(H15C,H15D), C134(H13P,H13Q), C149(H14A,H14B), C146(H14I,H14J), C145(H14K,
 H14L), C144(H14P,H14Q), C141(H14R,H14S), C139(H13U,H13V), C140(H14W,H14X)
4.c Me refined with riding coordinates:
 C137(H13I,H13J,H13K), C152(H15E,H15F,H15G), C143(H14F,H14G,H14H), C133(H13R,
 H13S,H13T), C147(H14M,H14N,H14O), C148(H14C,H14D,H14E), C142(H14T,H14U,H14V),
 C138(H13W,H13X,H13Y)
4.d Aromatic/amide H refined with riding coordinates:
 C112(H112), C79(H79), C68(H68), C59(H59), C28(H28), C6(H6), C76(H76),
 C60(H60), C14(H14), C75(H75), C58(H58), C16(H16), C2(H2), C24(H24), C46(H46),
 C101(H101), C119(H119), C50(H50), C29(H29), C15(H15), C97(H97), C35(H35),
 C74(H74), C123(H123), C30(H30), C90(H90), C120(H120), C98(H98), C121(H121),
 C99(H99)
4.e Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C18(H18A,H18B,H18C), C8(H8A,H8B,H8C), C85(H85A,H85B,
 H85C), C106(H10A,H10B,H10C), C128(H12A,H12B,H12C), C9(H9A,H9B,H9C), C129(H12D,
 H12E,H12F), C19(H19A,H19B,H19C), C104(H10D,H10E,H10F), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C), C81(H81A,H81B,H81C), C52(H52A,H52B,H52C), C40(H40A,H40B,
 H40C), C131(H13C,H13D,H13E), C41(H41A,H41B,H41C), C125(H12G,H12H,H12I),
 C84(H84A,H84B,H84C), C63(H63A,H63B,H63C), C53(H53A,H53B,H53C), C103(H10G,H10H,
 H10I), C132(H13F,H13G,H13H), C43(H43A,H43B,H43C), C82(H82A,H82B,H82C),
 C87(H87A,H87B,H87C), C65(H65A,H65B,H65C), C107(H10J,H10K,H10L), C88(H88A,H88B,
 H88C), C37(H37A,H37B,H37C), C126(H12J,H12K,H12L), C109(H10M,H10N,H10O),
 C110(H11C,H11D,H11E), C38(H38A,H38B,H38C), C44(H44A,H44B,H44C), C66(H66A,H66B,
 H66C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.60196(2) 0.41034(2) 0.83103(2) 0.05575(10) Uani 1 1 d . . . . .
Mo2 Mo 0.22605(2) 0.20293(2) 0.62016(2) 0.05934(11) Uani 1 1 d . . . . .
K1 K 0.67464(5) 0.39909(5) 0.70094(4) 0.0674(2) Uani 1 1 d . . . . .
K4 K 0.28218(5) 0.37232(5) 0.76830(4) 0.0706(2) Uani 1 1 d . . . . .
K2 K 0.48201(5) 0.42083(5) 0.69146(4) 0.0697(2) Uani 1 1 d . . . . .
Cl1 Cl 0.47210(5) 0.42879(5) 0.82670(4) 0.0626(2) Uani 1 1 d . . . . .
K3 K 0.44995(6) 0.25816(5) 0.77791(4) 0.0773(3) Uani 1 1 d . . . . .
K5 K 0.39884(6) 0.22846(5) 0.55183(6) 0.0837(3) Uani 1 1 d . . . . .
Cl5 Cl 0.33421(6) 0.30781(5) 0.65395(5) 0.0707(3) Uani 1 1 d . . . . .
Cl4 Cl 0.28685(6) 0.19111(6) 0.71739(5) 0.0719(3) Uani 1 1 d . . . . .
Cl3 Cl 0.54138(6) 0.34171(6) 0.58507(5) 0.0767(3) Uani 1 1 d . . . . .
Cl2 Cl 0.54782(8) 0.31959(8) 0.72491(7) 0.0933(4) Uani 1 1 d . . . . .
O1 O 0.62251(15) 0.48815(13) 0.79639(12) 0.0611(6) Uani 1 1 d . . . . .
O3 O 0.56975(15) 0.34711(13) 0.87577(12) 0.0613(6) Uani 1 1 d . . . . .
O4 O 0.17390(14) 0.26747(13) 0.68030(13) 0.0643(7) Uani 1 1 d . . . . .
O2 O 0.70206(15) 0.39124(14) 0.81659(12) 0.0625(7) Uani 1 1 d . . . . .
O6 O 0.28047(15) 0.13643(13) 0.56332(13) 0.0643(7) Uani 1 1 d . . . . .
O5 O 0.16950(16) 0.22025(14) 0.54689(13) 0.0663(7) Uani 1 1 d . . . . .
N1 N 0.67144(17) 0.47996(16) 0.92571(14) 0.0586(8) Uani 1 1 d . . . . .
N2 N 0.13464(19) 0.11124(17) 0.59183(16) 0.0659(8) Uani 1 1 d . . . . .
C4 C 0.5556(2) 0.5782(2) 0.74628(19) 0.0617(9) Uani 1 1 d . . . . .
C113 C 0.4418(2) 0.0933(2) 0.53293(19) 0.0677(11) Uani 1 1 d . . . . .
C55 C 0.5573(2) 0.3684(2) 0.93295(18) 0.0620(9) Uani 1 1 d . . . . .
C114 C 0.3728(2) 0.0726(2) 0.4858(2) 0.0684(11) Uani 1 1 d . . . . .
C70 C 0.1126(2) 0.3819(2) 0.73474(18) 0.0612(9) Uani 1 1 d . . . . .
C112 C 0.5059(2) 0.1299(2) 0.5258(2) 0.0698(11) Uani 1 1 d . . . . .
H112 H 0.551534 0.146113 0.558092 0.084 Uiso 1 1 calc R U . . .
C11 C 0.6326(2) 0.5559(2) 0.83441(19) 0.0608(9) Uani 1 1 d . . . . .
C54 C 0.5222(2) 0.3177(2) 0.95094(18) 0.0626(10) Uani 1 1 d . . . . .
C5 C 0.4801(2) 0.5784(2) 0.73533(19) 0.0642(10) Uani 1 1 d . . . . .
C13 C 0.7170(2) 0.5424(2) 0.92407(18) 0.0642(10) Uani 1 1 d . . . . .
H13A H 0.747877 0.573329 0.967460 0.077 Uiso 1 1 calc R U . . .
H13B H 0.751667 0.527480 0.898187 0.077 Uiso 1 1 calc R U . . .
C72 C 0.0999(2) 0.2534(2) 0.67303(19) 0.0649(10) Uani 1 1 d . . . . .
C10 C 0.6024(2) 0.6002(2) 0.81199(19) 0.0640(10) Uani 1 1 d . . . . .
C79 C 0.1675(2) 0.4768(2) 0.83808(19) 0.0647(10) Uani 1 1 d . . . . .
H79 H 0.179097 0.493989 0.882685 0.078 Uiso 1 1 calc R U . . .
C68 C 0.1757(2) 0.4944(2) 0.7457(2) 0.0658(10) Uani 1 1 d . . . . .
H68 H 0.191503 0.524061 0.726529 0.079 Uiso 1 1 calc R U . . .
C12 C 0.6753(2) 0.5834(2) 0.89921(18) 0.0634(10) Uani 1 1 d . . . . .
C26 C 0.8197(2) 0.3675(2) 0.75969(19) 0.0673(11) Uani 1 1 d . . . . .
C47 C 0.4167(2) 0.2113(2) 0.8819(2) 0.0685(11) Uani 1 1 d . . . . .
C69 C 0.1386(2) 0.4251(2) 0.70756(19) 0.0630(10) Uani 1 1 d . . . . .
C59 C 0.5290(2) 0.4080(2) 1.05203(19) 0.0674(10) Uani 1 1 d . . . . .
H59 H 0.518323 0.421492 1.091767 0.081 Uiso 1 1 calc R U . . .
C28 C 0.8967(2) 0.3909(2) 0.8672(2) 0.0753(12) Uani 1 1 d . . . . .
H28 H 0.935616 0.378304 0.848601 0.090 Uiso 1 1 calc R U . . .
C56 C 0.5784(2) 0.4393(2) 0.97639(18) 0.0605(9) Uani 1 1 d . . . . .
C27 C 0.8288(2) 0.3855(2) 0.82865(18) 0.0640(10) Uani 1 1 d . . . . .
C6 C 0.4385(2) 0.5652(2) 0.6750(2) 0.0659(10) Uani 1 1 d . . . . .
H6 H 0.387411 0.566291 0.668571 0.079 Uiso 1 1 calc R U . . .
C76 C -0.0117(2) 0.2943(2) 0.68314(19) 0.0664(10) Uani 1 1 d . . . . .
H76 H -0.034275 0.331808 0.696260 0.080 Uiso 1 1 calc R U . . .
C3 C 0.5885(2) 0.5631(2) 0.6951(2) 0.0649(10) Uani 1 1 d . . . . .
C48 C 0.4938(2) 0.2431(2) 0.90390(19) 0.0666(10) Uani 1 1 d . . . . .
C71 C 0.0654(2) 0.3081(2) 0.69533(19) 0.0622(9) Uani 1 1 d . . . . .
C67 C 0.1902(2) 0.5215(2) 0.8108(2) 0.0650(10) Uani 1 1 d . . . . .
C62 C 0.3554(3) 0.3096(2) 0.8890(2) 0.0729(12) Uani 1 1 d . . . . .
H62A H 0.405857 0.338603 0.898462 0.109 Uiso 1 1 calc R U . . .
H62B H 0.325918 0.337591 0.912640 0.109 Uiso 1 1 calc R U . . .
H62C H 0.331125 0.291125 0.843751 0.109 Uiso 1 1 calc R U . . .
C93 C 0.1418(2) 0.1864(2) 0.4357(2) 0.0698(11) Uani 1 1 d . . . . .
C32 C 0.7684(2) 0.4002(2) 0.85500(18) 0.0615(10) Uani 1 1 d . . . . .
C60 C 0.5106(2) 0.3372(2) 1.01034(19) 0.0679(10) Uani 1 1 d . . . . .
H60 H 0.490044 0.302731 1.023013 0.081 Uiso 1 1 calc R U . . .
C57 C 0.6189(2) 0.4991(2) 0.96508(18) 0.0646(10) Uani 1 1 d . . . . .
H57A H 0.581245 0.516382 0.944156 0.078 Uiso 1 1 calc R U . . .
H57B H 0.647220 0.537450 1.006268 0.078 Uiso 1 1 calc R U . . .
C117 C 0.2065(2) 0.0240(2) 0.5442(2) 0.0704(11) Uani 1 1 d . . . . .
C78 C 0.1277(2) 0.4068(2) 0.80094(19) 0.0649(10) Uani 1 1 d . . . . .
C116 C 0.2636(2) 0.0666(2) 0.53522(19) 0.0653(10) Uani 1 1 d . . . . .
C25 C 0.7787(2) 0.3002(2) 0.71465(19) 0.0682(11) Uani 1 1 d . . . . .
C14 C 0.6839(2) 0.6529(2) 0.9381(2) 0.0679(10) Uani 1 1 d . . . . .
H14 H 0.711293 0.670819 0.981068 0.082 Uiso 1 1 calc R U . . .
C75 C -0.0561(2) 0.2274(2) 0.6524(2) 0.0724(11) Uani 1 1 d . . . . .
H75 H -0.109144 0.218619 0.642507 0.087 Uiso 1 1 calc R U . . .
C58 C 0.5626(2) 0.4571(2) 1.03465(18) 0.0648(10) Uani 1 1 d . . . . .
H58 H 0.575502 0.504709 1.063134 0.078 Uiso 1 1 calc R U . . .
C16 C 0.6153(3) 0.6709(2) 0.8538(2) 0.0698(11) Uani 1 1 d . . . . .
H16 H 0.596699 0.701415 0.838094 0.084 Uiso 1 1 calc R U . . .
C92 C 0.1425(3) 0.2578(3) 0.4394(2) 0.0760(12) Uani 1 1 d . . . . .
C2 C 0.5442(2) 0.5488(2) 0.6361(2) 0.0665(10) Uani 1 1 d . . . . .
H2 H 0.565815 0.537264 0.601679 0.080 Uiso 1 1 calc R U . . .
C96 C 0.0828(2) 0.0895(2) 0.5278(2) 0.0702(11) Uani 1 1 d . . . . .
H96A H 0.059427 0.039039 0.511199 0.084 Uiso 1 1 calc R U . . .
H96B H 0.042269 0.113300 0.533350 0.084 Uiso 1 1 calc R U . . .
C23 C 0.7952(3) 0.3335(3) 0.6303(2) 0.0853(14) Uani 1 1 d . . . . .
C115 C 0.3046(2) 0.0335(2) 0.4934(2) 0.0695(11) Uani 1 1 d . . . . .
C94 C 0.1436(2) 0.1703(2) 0.4877(2) 0.0684(11) Uani 1 1 d . . . . .
C24 C 0.7680(3) 0.2855(3) 0.6507(2) 0.0794(13) Uani 1 1 d . . . . .
H24 H 0.740688 0.240293 0.620362 0.095 Uiso 1 1 calc R U . . .
C46 C 0.3904(3) 0.1431(2) 0.8337(2) 0.0771(12) Uani 1 1 d . . . . .
H46 H 0.338187 0.121483 0.818184 0.092 Uiso 1 1 calc R U . . .
C18 C 0.6918(3) 0.5230(3) 0.6463(2) 0.0784(12) Uani 1 1 d . . . . .
H18A H 0.689079 0.546756 0.618167 0.118 Uiso 1 1 calc R U . . .
H18B H 0.656753 0.476788 0.624834 0.118 Uiso 1 1 calc R U . . .
H18C H 0.742849 0.518389 0.657871 0.118 Uiso 1 1 calc R U . . .
C118 C 0.1666(3) 0.0527(2) 0.5942(2) 0.0708(11) Uani 1 1 d . . . . .
H11A H 0.125458 0.014466 0.589902 0.085 Uiso 1 1 calc R U . . .
H11B H 0.202281 0.068808 0.636105 0.085 Uiso 1 1 calc R U . . .
C122 C 0.3714(3) 0.0844(2) 0.4312(2) 0.0732(12) Uani 1 1 d . . . . .
C33 C 0.7219(2) 0.4452(2) 0.95290(18) 0.0638(10) Uani 1 1 d . . . . .
H33A H 0.690783 0.401987 0.950794 0.077 Uiso 1 1 calc R U . . .
H33B H 0.745657 0.476068 0.997962 0.077 Uiso 1 1 calc R U . . .
C31 C 0.7833(2) 0.4270(2) 0.92122(18) 0.0623(10) Uani 1 1 d . . . . .
C49 C 0.5451(3) 0.2056(2) 0.8813(2) 0.0710(11) Uani 1 1 d . . . . .
C73 C 0.0543(2) 0.1847(2) 0.6469(2) 0.0665(10) Uani 1 1 d . . . . .
C8 C 0.3709(3) 0.5329(2) 0.7697(2) 0.0738(12) Uani 1 1 d . . . . .
H8A H 0.383592 0.488200 0.755272 0.111 Uiso 1 1 calc R U . . .
H8B H 0.332784 0.533629 0.735793 0.111 Uiso 1 1 calc R U . . .
H8C H 0.351259 0.539462 0.806392 0.111 Uiso 1 1 calc R U . . .
C34 C 0.8495(2) 0.4171(2) 0.7402(2) 0.0724(11) Uani 1 1 d . . . . .
C127 C 0.4465(3) 0.0764(2) 0.5900(2) 0.0725(11) Uani 1 1 d . . . . .
H127 H 0.399006 0.041780 0.582085 0.087 Uiso 1 1 calc R U . . .
C101 C 0.1989(3) 0.3692(3) 0.4439(2) 0.0813(13) Uani 1 1 d . . . . .
H101 H 0.242523 0.401614 0.447773 0.098 Uiso 1 1 calc R U . . .
C20 C 0.4270(3) 0.5421(2) 0.5599(2) 0.0748(12) Uani 1 1 d . . . . .
H20 H 0.429096 0.496336 0.528624 0.090 Uiso 1 1 calc R U . . .
C1 C 0.4686(3) 0.5506(2) 0.62450(19) 0.0671(10) Uani 1 1 d . . . . .
C51 C 0.6292(3) 0.2343(2) 0.9089(2) 0.0753(12) Uani 1 1 d . . . . .
H51 H 0.638467 0.284180 0.938286 0.090 Uiso 1 1 calc R U . . .
C119 C 0.1878(3) -0.0480(2) 0.5110(2) 0.0735(11) Uani 1 1 d . . . . .
H119 H 0.147448 -0.075646 0.516998 0.088 Uiso 1 1 calc R U . . .
C111 C 0.5044(3) 0.1431(2) 0.4725(2) 0.0697(11) Uani 1 1 d . . . . .
C61 C 0.3604(2) 0.2499(2) 0.9078(2) 0.0718(11) Uani 1 1 d . . . . .
H61 H 0.378950 0.270476 0.954772 0.086 Uiso 1 1 calc R U . . .
C100 C 0.2058(3) 0.3063(2) 0.4456(2) 0.0742(12) Uani 1 1 d . . . . .
C50 C 0.5175(3) 0.1386(2) 0.8344(2) 0.0787(13) Uani 1 1 d . . . . .
H50 H 0.552027 0.113429 0.819328 0.094 Uiso 1 1 calc R U . . .
C17 C 0.6711(2) 0.5655(2) 0.7062(2) 0.0686(11) Uani 1 1 d . . . . .
H17 H 0.684240 0.545672 0.737560 0.082 Uiso 1 1 calc R U . . .
C95 C 0.1138(2) 0.1020(2) 0.4782(2) 0.0680(10) Uani 1 1 d . . . . .
C29 C 0.9100(3) 0.4139(3) 0.9313(2) 0.0765(12) Uani 1 1 d . . . . .
H29 H 0.956663 0.416709 0.957022 0.092 Uiso 1 1 calc R U . . .
C15 C 0.6536(3) 0.6964(2) 0.9157(2) 0.0700(11) Uani 1 1 d . . . . .
H15 H 0.659377 0.743422 0.943149 0.084 Uiso 1 1 calc R U . . .
C39 C 0.7482(2) 0.2451(2) 0.7354(2) 0.0740(12) Uani 1 1 d . . . . .
H39 H 0.738662 0.269900 0.777041 0.089 Uiso 1 1 calc R U . . .
C7 C 0.4400(3) 0.5907(2) 0.7878(2) 0.0718(11) Uani 1 1 d . . . . .
H7 H 0.475440 0.592225 0.825612 0.086 Uiso 1 1 calc R U . . .
C97 C 0.0977(3) 0.0481(2) 0.4175(2) 0.0769(12) Uani 1 1 d . . . . .
H97 H 0.081077 0.001142 0.411192 0.092 Uiso 1 1 calc R U . . .
C35 C 0.8379(3) 0.4000(3) 0.6755(2) 0.0804(13) Uani 1 1 d . . . . .
H35 H 0.858905 0.433605 0.661973 0.097 Uiso 1 1 calc R U . . .
C105 C 0.0018(3) 0.2236(3) 0.4281(2) 0.0812(13) Uani 1 1 d . . . . .
H105 H 0.008562 0.175821 0.407416 0.097 Uiso 1 1 calc R U . . .
C85 C 0.1906(3) 0.4178(2) 0.6139(2) 0.0754(12) Uani 1 1 d . . . . .
H85A H 0.230831 0.400826 0.631177 0.113 Uiso 1 1 calc R U . . .
H85B H 0.207163 0.468331 0.629129 0.113 Uiso 1 1 calc R U . . .
H85C H 0.178039 0.396219 0.567814 0.113 Uiso 1 1 calc R U . . .
C106 C -0.0081(3) 0.2326(3) 0.4928(2) 0.0820(13) Uani 1 1 d . . . . .
H10A H -0.013744 0.279384 0.515062 0.123 Uiso 1 1 calc R U . . .
H10B H 0.035885 0.226182 0.517233 0.123 Uiso 1 1 calc R U . . .
H10C H -0.052907 0.198085 0.487618 0.123 Uiso 1 1 calc R U . . .
C74 C -0.0225(3) 0.1730(2) 0.6359(2) 0.0729(11) Uani 1 1 d . . . . .
H74 H -0.052855 0.126614 0.616705 0.087 Uiso 1 1 calc R U . . .
C86 C 0.2273(3) 0.5988(2) 0.8502(2) 0.0723(11) Uani 1 1 d . . . . .
H86 H 0.261281 0.614011 0.827409 0.087 Uiso 1 1 calc R U . . .
C123 C 0.4391(3) 0.1207(2) 0.4266(2) 0.0735(11) Uani 1 1 d . . . . .
H123 H 0.438654 0.129372 0.390180 0.088 Uiso 1 1 calc R U . . .
C30 C 0.8516(3) 0.4331(2) 0.9574(2) 0.0717(11) Uani 1 1 d . . . . .
H30 H 0.860108 0.451038 1.001835 0.086 Uiso 1 1 calc R U . . .
C77 C 0.0911(2) 0.1257(2) 0.6400(2) 0.0706(11) Uani 1 1 d . . . . .
H77A H 0.125240 0.136385 0.681373 0.085 Uiso 1 1 calc R U . . .
H77B H 0.051740 0.083014 0.628805 0.085 Uiso 1 1 calc R U . . .
C128 C 0.5118(3) 0.0444(2) 0.6011(2) 0.0744(12) Uani 1 1 d . . . . .
H12A H 0.511084 0.031650 0.636611 0.112 Uiso 1 1 calc R U . . .
H12B H 0.559156 0.078296 0.610783 0.112 Uiso 1 1 calc R U . . .
H12C H 0.506833 0.002895 0.563179 0.112 Uiso 1 1 calc R U . . .
C9 C 0.4202(3) 0.6612(2) 0.8066(3) 0.0909(16) Uani 1 1 d . . . . .
H9A H 0.384236 0.660690 0.770730 0.136 Uiso 1 1 calc R U . . .
H9B H 0.465683 0.698336 0.819057 0.136 Uiso 1 1 calc R U . . .
H9C H 0.397962 0.669323 0.842079 0.136 Uiso 1 1 calc R U . . .
C91 C 0.0724(3) 0.2746(3) 0.4331(2) 0.0776(12) Uani 1 1 d . . . . .
C130 C 0.5779(3) 0.1797(2) 0.4654(2) 0.0784(13) Uani 1 1 d . . . . .
H130 H 0.610336 0.211407 0.508668 0.094 Uiso 1 1 calc R U . . .
C90 C 0.0696(3) 0.3391(3) 0.4327(2) 0.0793(13) Uani 1 1 d . . . . .
H90 H 0.023049 0.350979 0.429418 0.095 Uiso 1 1 calc R U . . .
C80 C 0.1027(2) 0.3599(2) 0.8319(2) 0.0679(10) Uani 1 1 d . . . . .
H80 H 0.053450 0.327112 0.804094 0.081 Uiso 1 1 calc R U . . .
C120 C 0.2262(3) -0.0796(2) 0.4699(2) 0.0823(14) Uani 1 1 d . . . . .
H120 H 0.212461 -0.128615 0.446843 0.099 Uiso 1 1 calc R U . . .
C45 C 0.4414(3) 0.1068(2) 0.8086(2) 0.0846(14) Uani 1 1 d . . . . .
C129 C 0.4541(3) 0.1419(3) 0.6498(2) 0.0840(14) Uani 1 1 d . . . . .
H12D H 0.409243 0.159043 0.644422 0.126 Uiso 1 1 calc R U . . .
H12E H 0.498267 0.177996 0.656574 0.126 Uiso 1 1 calc R U . . .
H12F H 0.459433 0.130308 0.686269 0.126 Uiso 1 1 calc R U . . .
C19 C 0.7189(3) 0.6408(2) 0.7343(2) 0.0771(12) Uani 1 1 d . . . . .
H19A H 0.771976 0.641201 0.740171 0.116 Uiso 1 1 calc R U . . .
H19B H 0.710480 0.666785 0.775104 0.116 Uiso 1 1 calc R U . . .
H19C H 0.704846 0.662452 0.705632 0.116 Uiso 1 1 calc R U . . .
C104 C 0.3367(3) 0.3477(3) 0.5155(3) 0.0871(14) Uani 1 1 d . . . . .
H10D H 0.386454 0.338883 0.519516 0.131 Uiso 1 1 calc R U . . .
H10E H 0.318531 0.346138 0.551151 0.131 Uiso 1 1 calc R U . . .
H10F H 0.339854 0.393695 0.515403 0.131 Uiso 1 1 calc R U . . .
C98 C 0.1059(3) 0.0633(3) 0.3673(2) 0.0821(13) Uani 1 1 d . . . . .
H98 H 0.098898 0.026966 0.327112 0.099 Uiso 1 1 calc R U . . .
C121 C 0.2855(3) -0.0385(2) 0.4627(2) 0.0804(13) Uani 1 1 d . . . . .
H121 H 0.314070 -0.060192 0.435859 0.096 Uiso 1 1 calc R U . . .
C21 C 0.3437(3) 0.5415(3) 0.5530(2) 0.0884(14) Uani 1 1 d . . . . .
H21A H 0.339808 0.586448 0.582004 0.133 Uiso 1 1 calc R U . . .
H21B H 0.318948 0.504606 0.563089 0.133 Uiso 1 1 calc R U . . .
H21C H 0.319578 0.532944 0.509636 0.133 Uiso 1 1 calc R U . . .
C99 C 0.1242(3) 0.1308(2) 0.3759(2) 0.0772(12) Uani 1 1 d . . . . .
H99 H 0.125029 0.140826 0.340258 0.093 Uiso 1 1 calc R U . . .
C102 C 0.2835(3) 0.2932(3) 0.4549(2) 0.0771(12) Uani 1 1 d . . . . .
H102 H 0.278594 0.247303 0.457517 0.092 Uiso 1 1 calc R U . . .
C22 C 0.4664(3) 0.5985(3) 0.5435(2) 0.0870(14) Uani 1 1 d . . . . .
H22A H 0.515646 0.592011 0.538979 0.131 Uiso 1 1 calc R U . . .
H22B H 0.472514 0.644279 0.577127 0.131 Uiso 1 1 calc R U . . .
H22C H 0.436195 0.595578 0.503739 0.131 Uiso 1 1 calc R U . . .
C81 C 0.1590(3) 0.3163(3) 0.8376(2) 0.0834(13) Uani 1 1 d . . . . .
H81A H 0.208971 0.347376 0.861213 0.125 Uiso 1 1 calc R U . . .
H81B H 0.160155 0.285732 0.795369 0.125 Uiso 1 1 calc R U . . .
H81C H 0.143505 0.288229 0.859711 0.125 Uiso 1 1 calc R U . . .
C89 C 0.1325(3) 0.3860(3) 0.4371(2) 0.0810(13) Uani 1 1 d . . . . .
C52 C 0.6712(3) 0.2327(3) 0.8583(3) 0.0879(14) Uani 1 1 d . . . . .
H52A H 0.647616 0.253726 0.832096 0.132 Uiso 1 1 calc R U . . .
H52B H 0.668874 0.184502 0.831815 0.132 Uiso 1 1 calc R U . . .
H52C H 0.723607 0.258938 0.879067 0.132 Uiso 1 1 calc R U . . .
C40 C 0.8063(3) 0.2062(3) 0.7466(2) 0.0835(13) Uani 1 1 d . . . . .
H40A H 0.817125 0.180791 0.706783 0.125 Uiso 1 1 calc R U . . .
H40B H 0.786739 0.173394 0.763173 0.125 Uiso 1 1 calc R U . . .
H40C H 0.852321 0.239477 0.777118 0.125 Uiso 1 1 calc R U . . .
C131 C 0.5667(3) 0.2232(3) 0.4293(3) 0.0952(16) Uani 1 1 d . . . . .
H13C H 0.530592 0.194671 0.388182 0.143 Uiso 1 1 calc R U . . .
H13D H 0.614594 0.241556 0.423222 0.143 Uiso 1 1 calc R U . . .
H13E H 0.547659 0.261865 0.452932 0.143 Uiso 1 1 calc R U . . .
C83 C 0.1207(2) 0.3987(2) 0.63555(19) 0.0671(10) Uani 1 1 d . . . . .
H83 H 0.103124 0.346839 0.617086 0.080 Uiso 1 1 calc R U . . .
C41 C 0.6752(3) 0.1939(2) 0.6924(2) 0.0895(15) Uani 1 1 d . . . . .
H41A H 0.657013 0.163871 0.712014 0.134 Uiso 1 1 calc R U . . .
H41B H 0.683116 0.165483 0.652093 0.134 Uiso 1 1 calc R U . . .
H41C H 0.638191 0.219186 0.685193 0.134 Uiso 1 1 calc R U . . .
C125 C 0.2895(3) 0.1065(3) 0.3468(2) 0.0846(14) Uani 1 1 d . . . . .
H12G H 0.328917 0.111255 0.325802 0.127 Uiso 1 1 calc R U . . .
H12H H 0.292286 0.151920 0.379421 0.127 Uiso 1 1 calc R U . . .
H12I H 0.240471 0.088618 0.315846 0.127 Uiso 1 1 calc R U . . .
C84 C 0.0578(3) 0.4253(3) 0.6113(2) 0.0793(12) Uani 1 1 d . . . . .
H84A H 0.072244 0.476198 0.630773 0.119 Uiso 1 1 calc R U . . .
H84B H 0.012725 0.408407 0.621992 0.119 Uiso 1 1 calc R U . . .
H84C H 0.047438 0.408586 0.565461 0.119 Uiso 1 1 calc R U . . .
C63 C 0.2814(3) 0.2019(3) 0.8896(2) 0.0835(13) Uani 1 1 d . . . . .
H63A H 0.285300 0.160415 0.896929 0.125 Uiso 1 1 calc R U . . .
H63B H 0.257153 0.188068 0.844997 0.125 Uiso 1 1 calc R U . . .
H63C H 0.251484 0.226642 0.915413 0.125 Uiso 1 1 calc R U . . .
C36 C 0.8946(3) 0.4895(3) 0.7863(2) 0.0779(12) Uani 1 1 d . . . . .
H36 H 0.899268 0.491719 0.829690 0.093 Uiso 1 1 calc R U . . .
C53 C 0.6597(3) 0.1971(3) 0.9482(3) 0.0896(14) Uani 1 1 d . . . . .
H53A H 0.648837 0.147359 0.921394 0.134 Uiso 1 1 calc R U . . .
H53B H 0.635744 0.203714 0.982557 0.134 Uiso 1 1 calc R U . . .
H53C H 0.713948 0.216365 0.965895 0.134 Uiso 1 1 calc R U . . .
C103 C 0.3150(3) 0.2888(3) 0.3983(3) 0.0914(15) Uani 1 1 d . . . . .
H10G H 0.363689 0.278115 0.404537 0.137 Uiso 1 1 calc R U . . .
H10H H 0.320982 0.333458 0.394946 0.137 Uiso 1 1 calc R U . . .
H10I H 0.280231 0.252214 0.359465 0.137 Uiso 1 1 calc R U . . .
C132 C 0.6191(3) 0.1261(3) 0.4357(3) 0.1039(19) Uani 1 1 d . . . . .
H13F H 0.664860 0.149204 0.429864 0.156 Uiso 1 1 calc R U . . .
H13G H 0.586740 0.091437 0.394765 0.156 Uiso 1 1 calc R U . . .
H13H H 0.632259 0.103088 0.463435 0.156 Uiso 1 1 calc R U . . .
C43 C 0.7389(3) 0.3613(3) 0.5397(2) 0.0831(13) Uani 1 1 d . . . . .
H43A H 0.767031 0.410166 0.562835 0.125 Uiso 1 1 calc R U . . .
H43B H 0.690070 0.355034 0.548543 0.125 Uiso 1 1 calc R U . . .
H43C H 0.731649 0.347794 0.494361 0.125 Uiso 1 1 calc R U . . .
C82 C 0.0923(3) 0.3984(3) 0.8977(2) 0.0763(12) Uani 1 1 d . . . . .
H82A H 0.141323 0.424784 0.927727 0.114 Uiso 1 1 calc R U . . .
H82B H 0.067827 0.364647 0.911255 0.114 Uiso 1 1 calc R U . . .
H82C H 0.061181 0.430333 0.895933 0.114 Uiso 1 1 calc R U . . .
C87 C 0.2744(3) 0.6171(3) 0.9153(2) 0.0841(13) Uani 1 1 d . . . . .
H87A H 0.241871 0.610389 0.941437 0.126 Uiso 1 1 calc R U . . .
H87B H 0.303346 0.665687 0.933838 0.126 Uiso 1 1 calc R U . . .
H87C H 0.308624 0.587008 0.913004 0.126 Uiso 1 1 calc R U . . .
C124 C 0.3003(3) 0.0565(3) 0.3769(2) 0.0840(13) Uani 1 1 d . . . . .
H124 H 0.256218 0.047075 0.393106 0.101 Uiso 1 1 calc R U . . .
C65 C 0.3413(4) 0.0202(3) 0.7104(3) 0.110(2) Uani 1 1 d . . . . .
H65A H 0.346694 0.053290 0.691098 0.165 Uiso 1 1 calc R U . . .
H65B H 0.301348 0.026027 0.731677 0.165 Uiso 1 1 calc R U . . .
H65C H 0.328502 -0.027235 0.677711 0.165 Uiso 1 1 calc R U . . .
C108 C 0.1278(3) 0.4566(3) 0.4365(3) 0.0898(15) Uani 1 1 d . . . . .
H108 H 0.177561 0.478670 0.433913 0.108 Uiso 1 1 calc R U . . .
C64 C 0.4127(3) 0.0333(3) 0.7570(3) 0.0973(17) Uani 1 1 d . . . . .
H64 H 0.450970 0.027365 0.732688 0.117 Uiso 1 1 calc R U . . .
C107 C -0.0698(3) 0.2259(4) 0.3881(3) 0.1073(18) Uani 1 1 d . . . . .
H10J H -0.077815 0.272421 0.406390 0.161 Uiso 1 1 calc R U . . .
H10K H -0.112085 0.191607 0.387004 0.161 Uiso 1 1 calc R U . . .
H10L H -0.065615 0.215304 0.345217 0.161 Uiso 1 1 calc R U . . .
C88 C 0.1672(3) 0.6393(3) 0.8523(3) 0.0991(17) Uani 1 1 d . . . . .
H88A H 0.190354 0.688644 0.879525 0.149 Uiso 1 1 calc R U . . .
H88B H 0.128828 0.621317 0.869094 0.149 Uiso 1 1 calc R U . . .
H88C H 0.144159 0.633942 0.809662 0.149 Uiso 1 1 calc R U . . .
C37 C 0.9738(3) 0.5056(3) 0.7793(3) 0.1038(18) Uani 1 1 d . . . . .
H37A H 0.971508 0.507925 0.738586 0.156 Uiso 1 1 calc R U . . .
H37B H 0.997532 0.468927 0.781421 0.156 Uiso 1 1 calc R U . . .
H37C H 1.003235 0.550303 0.813367 0.156 Uiso 1 1 calc R U . . .
C42 C 0.7824(4) 0.3162(4) 0.5602(2) 0.117(2) Uani 1 1 d . . . . .
H42 H 0.742731 0.271391 0.541809 0.140 Uiso 1 1 calc R U . . .
C126 C 0.3031(4) -0.0119(3) 0.3253(3) 0.121(2) Uani 1 1 d . . . . .
H12J H 0.309440 -0.045497 0.343486 0.181 Uiso 1 1 calc R U . . .
H12K H 0.345410 -0.003066 0.308277 0.181 Uiso 1 1 calc R U . . .
H12L H 0.256398 -0.030725 0.291462 0.181 Uiso 1 1 calc R U . . .
C109 C 0.1155(4) 0.5053(3) 0.4970(3) 0.116(2) Uani 1 1 d . . . . .
H10M H 0.155247 0.510889 0.532959 0.175 Uiso 1 1 calc R U . . .
H10N H 0.066814 0.485833 0.501087 0.175 Uiso 1 1 calc R U . . .
H10O H 0.116474 0.550615 0.495905 0.175 Uiso 1 1 calc R U . . .
C110 C 0.0707(4) 0.4486(4) 0.3793(3) 0.114(2) Uani 1 1 d . . . . .
H11C H 0.020845 0.427030 0.380002 0.170 Uiso 1 1 calc R U . . .
H11D H 0.082351 0.419068 0.341294 0.170 Uiso 1 1 calc R U . . .
H11E H 0.071507 0.494316 0.379326 0.170 Uiso 1 1 calc R U . . .
C38 C 0.8550(3) 0.5449(3) 0.7811(3) 0.110(2) Uani 1 1 d . . . . .
H38A H 0.805049 0.534549 0.787192 0.165 Uiso 1 1 calc R U . . .
H38B H 0.850514 0.544871 0.739340 0.165 Uiso 1 1 calc R U . . .
H38C H 0.884301 0.590689 0.813516 0.165 Uiso 1 1 calc R U . . .
C44 C 0.8356(6) 0.2951(6) 0.5332(3) 0.185(5) Uani 1 1 d . . . . .
H44A H 0.852725 0.261446 0.547530 0.278 Uiso 1 1 calc R U . . .
H44B H 0.877894 0.335183 0.545155 0.278 Uiso 1 1 calc R U . . .
H44C H 0.815194 0.273257 0.487328 0.278 Uiso 1 1 calc R U . . .
C137 C 0.5576(5) 0.7528(4) 0.7232(4) 0.140(3) Uani 1 1 d . . . . .
H13I H 0.571114 0.708373 0.711460 0.210 Uiso 1 1 calc R U . . .
H13J H 0.515589 0.750930 0.741998 0.210 Uiso 1 1 calc R U . . .
H13K H 0.543015 0.761505 0.685568 0.210 Uiso 1 1 calc R U . . .
C66 C 0.4118(7) -0.0183(4) 0.7833(5) 0.209(6) Uani 1 1 d . . . . .
H66A H 0.364019 -0.028002 0.793227 0.314 Uiso 1 1 calc R U . . .
H66B H 0.452968 -0.000373 0.821871 0.314 Uiso 1 1 calc R U . . .
H66C H 0.417832 -0.061200 0.752546 0.314 Uiso 1 1 calc R U . . .
C135 C 0.6061(9) 0.8787(5) 0.7895(6) 0.220(6) Uani 1 1 d . . . . .
H13L H 0.565820 0.879648 0.811045 0.265 Uiso 1 1 calc R U . . .
H13M H 0.589110 0.888561 0.752375 0.265 Uiso 1 1 calc R U . . .
C136 C 0.6209(7) 0.8079(4) 0.7682(5) 0.178(4) Uani 1 1 d . . . . .
H13N H 0.663431 0.808483 0.749148 0.214 Uiso 1 1 calc R U . . .
H13O H 0.636036 0.797919 0.805515 0.214 Uiso 1 1 calc R U . . .
C150 C 0.1199(8) 0.2686(8) 0.0550(6) 0.123(2) Uani 0.5 1 d . . P . .
H15A H 0.080404 0.259172 0.075221 0.147 Uiso 0.5 1 calc R U P . .
H15B H 0.164860 0.300602 0.089067 0.147 Uiso 0.5 1 calc R U P . .
C151 C 0.0945(8) 0.3045(8) 0.0166(7) 0.123(2) Uani 0.5 1 d . . P . .
H15C H 0.134475 0.314696 -0.002953 0.147 Uiso 0.5 1 calc R U P . .
H15D H 0.050245 0.272035 -0.018063 0.147 Uiso 0.5 1 calc R U P . .
C152 C 0.0751(8) 0.3672(8) 0.0471(6) 0.123(2) Uani 0.5 1 d . . P . .
H15E H 0.059147 0.386020 0.016483 0.184 Uiso 0.5 1 calc R U P . .
H15F H 0.034181 0.358125 0.065443 0.184 Uiso 0.5 1 calc R U P . .
H15G H 0.118754 0.400960 0.080615 0.184 Uiso 0.5 1 calc R U P . .
C134 C 0.6817(10) 0.9379(6) 0.8373(8) 0.276(8) Uani 1 1 d . . . . .
H13P H 0.702787 0.925050 0.871632 0.331 Uiso 1 1 calc R U . . .
H13Q H 0.719812 0.941953 0.814339 0.331 Uiso 1 1 calc R U . . .
C149 C 0.1384(8) 0.2028(8) 0.0225(7) 0.123(2) Uani 0.5 1 d . . P . .
H14A H 0.175988 0.212285 0.000669 0.147 Uiso 0.5 1 calc R U P . .
H14B H 0.092626 0.170659 -0.010484 0.147 Uiso 0.5 1 calc R U P . .
C143 C -0.0038(10) 0.1538(9) 0.8010(10) 0.159(3) Uani 0.5 1 d . . P . .
H14F H 0.014571 0.203207 0.811260 0.238 Uiso 0.5 1 calc R U P . .
H14G H -0.046564 0.132684 0.763348 0.238 Uiso 0.5 1 calc R U P . .
H14H H -0.019548 0.148556 0.836423 0.238 Uiso 0.5 1 calc R U P . .
C146 C 0.1241(10) 0.0273(9) 0.7597(10) 0.159(3) Uani 0.5 1 d . . P . .
H14I H 0.152233 0.055345 0.742118 0.190 Uiso 0.5 1 calc R U P . .
H14J H 0.157542 0.038016 0.801372 0.190 Uiso 0.5 1 calc R U P . .
C145 C 0.0659(10) 0.0608(9) 0.7747(10) 0.159(3) Uani 0.5 1 d . . P . .
H14K H 0.022696 0.030815 0.738006 0.190 Uiso 0.5 1 calc R U P . .
H14L H 0.055921 0.049068 0.809520 0.190 Uiso 0.5 1 calc R U P . .
C133 C 0.6623(14) 1.0035(7) 0.8633(11) 0.434(16) Uani 1 1 d . . . . .
H13R H 0.707239 1.039808 0.892308 0.651 Uiso 1 1 calc R U . . .
H13S H 0.641811 1.015883 0.829083 0.651 Uiso 1 1 calc R U . . .
H13T H 0.624845 0.999038 0.886180 0.651 Uiso 1 1 calc R U . . .
C147 C 0.1244(10) -0.0336(9) 0.7268(10) 0.159(3) Uani 0.5 1 d . . P . .
H14M H 0.176138 -0.036216 0.728103 0.238 Uiso 0.5 1 calc R U P . .
H14N H 0.101378 -0.064908 0.743423 0.238 Uiso 0.5 1 calc R U P . .
H14O H 0.095981 -0.047297 0.683203 0.238 Uiso 0.5 1 calc R U P . .
C144 C 0.0514(10) 0.1217(9) 0.7899(10) 0.159(3) Uani 0.5 1 d . . P . .
H14P H 0.065929 0.135157 0.757163 0.190 Uiso 0.5 1 calc R U P . .
H14Q H 0.092375 0.150694 0.828697 0.190 Uiso 0.5 1 calc R U P . .
C148 C 0.1677(8) 0.1647(8) 0.0600(6) 0.123(2) Uani 0.5 1 d . . P . .
H14C H 0.177236 0.122228 0.031685 0.184 Uiso 0.5 1 calc R U P . .
H14D H 0.214436 0.194566 0.091930 0.184 Uiso 0.5 1 calc R U P . .
H14E H 0.130600 0.152704 0.080714 0.184 Uiso 0.5 1 calc R U P . .
C141 C 0.9478(16) 0.7464(14) 0.7542(11) 0.202(5) Uani 0.5 1 d . . P . .
H14R H 0.939117 0.733383 0.708459 0.242 Uiso 0.5 1 calc R U P . .
H14S H 0.908002 0.713275 0.758482 0.242 Uiso 0.5 1 calc R U P . .
C139 C 0.8724(15) 0.8200(13) 0.7766(11) 0.202(5) Uani 0.5 1 d . . P . .
H13U H 0.847518 0.800879 0.802025 0.242 Uiso 0.5 1 calc R U P . .
H13V H 0.839076 0.798827 0.733114 0.242 Uiso 0.5 1 calc R U P . .
C142 C 1.0164(15) 0.7290(13) 0.7733(11) 0.202(5) Uani 0.5 1 d . . P . .
H14T H 1.011572 0.679841 0.747712 0.303 Uiso 0.5 1 calc R U P . .
H14U H 1.057849 0.757774 0.767192 0.303 Uiso 0.5 1 calc R U P . .
H14V H 1.026350 0.737418 0.817832 0.303 Uiso 0.5 1 calc R U P . .
C140 C 0.9329(15) 0.8028(14) 0.7754(11) 0.202(5) Uani 0.5 1 d . . P . .
H14W H 0.957868 0.829502 0.755224 0.242 Uiso 0.5 1 calc R U P . .
H14X H 0.962202 0.824473 0.820212 0.242 Uiso 0.5 1 calc R U P . .
C138 C 0.8821(14) 0.9025(12) 0.8050(10) 0.202(5) Uani 0.5 1 d . . P . .
H13W H 0.832835 0.912031 0.804452 0.303 Uiso 0.5 1 calc R U P . .
H13X H 0.913863 0.923972 0.848512 0.303 Uiso 0.5 1 calc R U P . .
H13Y H 0.905411 0.921917 0.779508 0.303 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Cl1 2.5298(11) . ?
Mo1 Cl2 2.4323(19) . ?
Mo1 O1 2.132(3) . ?
Mo1 O3 2.093(3) . ?
Mo1 O2 2.056(2) . ?
Mo1 N1 2.180(3) . ?
Mo2 Cl5 2.5254(16) . ?
Mo2 Cl4 2.5011(14) . ?
Mo2 O4 2.104(2) . ?
Mo2 O6 2.117(2) . ?
Mo2 O5 2.055(3) . ?
Mo2 N2 2.178(4) . ?
K1 Cl3 3.042(2) . ?
K1 Cl2 2.9680(19) . ?
K1 O1 2.827(2) . ?
K1 O2 2.773(3) . ?
K1 C26 3.123(4) . ?
K1 C25 3.180(4) . ?
K1 C23 3.268(4) . ?
K1 C24 3.241(4) . ?
K1 C34 3.165(5) . ?
K1 C35 3.238(4) . ?
K4 Cl1 3.4094(18) . ?
K4 Cl5 2.9835(15) . ?
K4 Cl4 3.6418(17) . ?
K4 O4 2.640(3) . ?
K4 C70 3.202(4) . ?
K4 C69 3.384(4) . ?
K4 C78 3.275(4) . ?
K2 Cl1 3.1958(15) . ?
K2 Cl5 3.1047(19) . ?
K2 Cl3 3.0024(15) . ?
K2 Cl2 2.9502(19) . ?
K2 O1 2.980(3) . ?
K2 C4 3.087(4) . ?
K2 C5 3.157(4) . ?
K2 C6 3.473(4) . ?
K2 C3 3.324(5) . ?
Cl1 K3 3.3305(17) . ?
K3 Cl4 2.984(2) . ?
K3 Cl2 2.8303(19) . ?
K3 O3 2.728(3) . ?
K3 C47 3.117(5) . ?
K3 C48 3.104(5) . ?
K3 C46 3.345(5) . ?
K3 C49 3.406(5) . ?
K5 Cl5 2.9975(15) . ?
K5 Cl3 3.056(2) . ?
K5 O6 2.847(3) . ?
K5 C113 3.037(4) . ?
K5 C114 3.027(4) . ?
K5 C112 3.136(4) . ?
K5 C122 3.219(4) . ?
K5 C111 3.300(4) . ?
K5 C123 3.330(4) . ?
O1 C11 1.355(4) . ?
O3 C55 1.342(4) . ?
O4 C72 1.339(5) . ?
O2 C32 1.339(5) . ?
O6 C116 1.347(5) . ?
O5 C94 1.347(5) . ?
N1 C13 1.484(5) . ?
N1 C57 1.489(4) . ?
N1 C33 1.497(5) . ?
N2 C96 1.499(6) . ?
N2 C118 1.496(5) . ?
N2 C77 1.499(5) . ?
C4 C5 1.398(6) . ?
C4 C10 1.494(6) . ?
C4 C3 1.421(5) . ?
C113 C114 1.426(6) . ?
C113 C112 1.400(6) . ?
C113 C127 1.520(7) . ?
C55 C54 1.419(6) . ?
C55 C56 1.421(6) . ?
C114 C115 1.491(6) . ?
C114 C122 1.407(7) . ?
C70 C69 1.390(6) . ?
C70 C71 1.515(6) . ?
C70 C78 1.413(6) . ?
C112 H112 0.9500 . ?
C112 C111 1.394(6) . ?
C11 C10 1.399(6) . ?
C11 C12 1.438(6) . ?
C54 C48 1.504(6) . ?
C54 C60 1.386(5) . ?
C5 C6 1.398(6) . ?
C5 C7 1.538(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.477(6) . ?
C72 C71 1.414(5) . ?
C72 C73 1.412(6) . ?
C10 C16 1.418(6) . ?
C79 H79 0.9500 . ?
C79 C67 1.398(6) . ?
C79 C78 1.411(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.392(6) . ?
C68 C67 1.387(6) . ?
C12 C14 1.394(5) . ?
C26 C27 1.505(6) . ?
C26 C25 1.415(6) . ?
C26 C34 1.388(6) . ?
C47 C48 1.402(6) . ?
C47 C46 1.415(6) . ?
C47 C61 1.531(5) . ?
C69 C83 1.536(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.409(6) . ?
C59 C58 1.373(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.386(6) . ?
C28 C29 1.372(6) . ?
C56 C57 1.519(6) . ?
C56 C58 1.396(5) . ?
C27 C32 1.423(5) . ?
C6 H6 0.9500 . ?
C6 C1 1.375(5) . ?
C76 H76 0.9500 . ?
C76 C71 1.382(5) . ?
C76 C75 1.375(6) . ?
C3 C2 1.384(6) . ?
C3 C17 1.517(6) . ?
C48 C49 1.415(5) . ?
C67 C86 1.528(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 C61 1.516(7) . ?
C93 C92 1.501(7) . ?
C93 C94 1.397(6) . ?
C93 C99 1.409(6) . ?
C32 C31 1.412(5) . ?
C60 H60 0.9500 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C117 C116 1.393(6) . ?
C117 C118 1.515(5) . ?
C117 C119 1.393(6) . ?
C78 C80 1.517(6) . ?
C116 C115 1.424(5) . ?
C25 C24 1.399(6) . ?
C25 C39 1.512(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(6) . ?
C75 H75 0.9500 . ?
C75 C74 1.385(6) . ?
C58 H58 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.362(6) . ?
C92 C100 1.389(7) . ?
C92 C91 1.420(6) . ?
C2 H2 0.9500 . ?
C2 C1 1.408(6) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C95 1.496(6) . ?
C23 C24 1.359(7) . ?
C23 C35 1.412(8) . ?
C23 C42 1.526(7) . ?
C115 C121 1.390(6) . ?
C94 C95 1.396(6) . ?
C24 H24 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.414(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C17 1.538(5) . ?
C118 H11A 0.9900 . ?
C118 H11B 0.9900 . ?
C122 C123 1.424(7) . ?
C122 C124 1.526(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C31 1.520(5) . ?
C31 C30 1.363(6) . ?
C49 C51 1.517(7) . ?
C49 C50 1.386(6) . ?
C73 C74 1.382(6) . ?
C73 C77 1.513(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C7 1.508(7) . ?
C34 C35 1.407(6) . ?
C34 C36 1.511(7) . ?
C127 H127 1.0000 . ?
C127 C128 1.531(6) . ?
C127 C129 1.545(5) . ?
C101 H101 0.9500 . ?
C101 C100 1.392(7) . ?
C101 C89 1.355(7) . ?
C20 H20 1.0000 . ?
C20 C1 1.514(6) . ?
C20 C21 1.542(7) . ?
C20 C22 1.528(7) . ?
C51 H51 1.0000 . ?
C51 C52 1.549(6) . ?
C51 C53 1.534(7) . ?
C119 H119 0.9500 . ?
C119 C120 1.369(6) . ?
C111 C123 1.356(6) . ?
C111 C130 1.546(6) . ?
C61 H61 1.0000 . ?
C61 C63 1.542(6) . ?
C100 C102 1.527(6) . ?
C50 H50 0.9500 . ?
C50 C45 1.389(7) . ?
C17 H17 1.0000 . ?
C17 C19 1.535(6) . ?
C95 C97 1.412(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.405(5) . ?
C15 H15 0.9500 . ?
C39 H39 1.0000 . ?
C39 C40 1.524(6) . ?
C39 C41 1.508(7) . ?
C7 H7 1.0000 . ?
C7 C9 1.541(6) . ?
C97 H97 0.9500 . ?
C97 C98 1.375(7) . ?
C35 H35 0.9500 . ?
C105 H105 1.0000 . ?
C105 C106 1.528(7) . ?
C105 C91 1.529(7) . ?
C105 C107 1.516(7) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C85 C83 1.546(6) . ?
C106 H10A 0.9800 . ?
C106 H10B 0.9800 . ?
C106 H10C 0.9800 . ?
C74 H74 0.9500 . ?
C86 H86 1.0000 . ?
C86 C87 1.499(7) . ?
C86 C88 1.535(6) . ?
C123 H123 0.9500 . ?
C30 H30 0.9500 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C128 H12A 0.9800 . ?
C128 H12B 0.9800 . ?
C128 H12C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C91 C90 1.397(7) . ?
C130 H130 1.0000 . ?
C130 C131 1.497(7) . ?
C130 C132 1.523(6) . ?
C90 H90 0.9500 . ?
C90 C89 1.382(7) . ?
C80 H80 1.0000 . ?
C80 C81 1.545(6) . ?
C80 C82 1.539(5) . ?
C120 H120 0.9500 . ?
C120 C121 1.381(7) . ?
C45 C64 1.521(7) . ?
C129 H12D 0.9800 . ?
C129 H12E 0.9800 . ?
C129 H12F 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C104 C102 1.506(8) . ?
C98 H98 0.9500 . ?
C98 C99 1.360(7) . ?
C121 H121 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C99 H99 0.9500 . ?
C102 H102 1.0000 . ?
C102 C103 1.546(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C89 C108 1.539(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C131 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C83 H83 1.0000 . ?
C83 C84 1.509(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C125 H12G 0.9800 . ?
C125 H12H 0.9800 . ?
C125 H12I 0.9800 . ?
C125 C124 1.513(7) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C36 H36 1.0000 . ?
C36 C37 1.528(6) . ?
C36 C38 1.534(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C132 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C42 1.520(7) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C124 H124 1.0000 . ?
C124 C126 1.540(7) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65 C64 1.482(9) . ?
C108 H108 1.0000 . ?
C108 C109 1.515(8) . ?
C108 C110 1.500(9) . ?
C64 H64 1.0000 . ?
C64 C66 1.462(11) . ?
C107 H10J 0.9800 . ?
C107 H10K 0.9800 . ?
C107 H10L 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C42 H42 1.0000 . ?
C42 C44 1.339(8) . ?
C126 H12J 0.9800 . ?
C126 H12K 0.9800 . ?
C126 H12L 0.9800 . ?
C109 H10M 0.9800 . ?
C109 H10N 0.9800 . ?
C109 H10O 0.9800 . ?
C110 H11C 0.9800 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C137 H13I 0.9800 . ?
C137 H13J 0.9800 . ?
C137 H13K 0.9800 . ?
C137 C136 1.442(12) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C135 H13L 0.9900 . ?
C135 H13M 0.9900 . ?
C135 C136 1.505(12) . ?
C135 C134 1.63(2) . ?
C136 H13N 0.9900 . ?
C136 H13O 0.9900 . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
C150 C151 1.46(2) . ?
C150 C149 1.470(19) . ?
C151 H15C 0.9900 . ?
C151 H15D 0.9900 . ?
C151 C152 1.417(19) . ?
C152 H15E 0.9800 . ?
C152 H15F 0.9800 . ?
C152 H15G 0.9800 . ?
C134 H13P 0.9900 . ?
C134 H13Q 0.9900 . ?
C134 C133 1.452(16) . ?
C149 H14A 0.9900 . ?
C149 H14B 0.9900 . ?
C149 C148 1.51(2) . ?
C143 H14F 0.9800 . ?
C143 H14G 0.9800 . ?
C143 H14H 0.9800 . ?
C143 C144 1.35(2) . ?
C146 H14I 0.9900 . ?
C146 H14J 0.9900 . ?
C146 C145 1.44(2) . ?
C146 C147 1.25(2) . ?
C145 H14K 0.9900 . ?
C145 H14L 0.9900 . ?
C145 C144 1.31(2) . ?
C133 H13R 0.9800 . ?
C133 H13S 0.9800 . ?
C133 H13T 0.9800 . ?
C147 H14M 0.9800 . ?
C147 H14N 0.9800 . ?
C147 H14O 0.9800 . ?
C144 H14P 0.9900 . ?
C144 H14Q 0.9900 . ?
C148 H14C 0.9800 . ?
C148 H14D 0.9800 . ?
C148 H14E 0.9800 . ?
C141 H14R 0.9900 . ?
C141 H14S 0.9900 . ?
C141 C142 1.44(3) . ?
C141 C140 1.23(3) . ?
C139 H13U 0.9900 . ?
C139 H13V 0.9900 . ?
C139 C140 1.26(3) . ?
C139 C138 1.61(3) . ?
C142 H14T 0.9800 . ?
C142 H14U 0.9800 . ?
C142 H14V 0.9800 . ?
C140 H14W 0.9900 . ?
C140 H14X 0.9900 . ?
C138 H13W 0.9800 . ?
C138 H13X 0.9800 . ?
C138 H13Y 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Mo1 Cl1 86.46(5) . . ?
O1 Mo1 Cl1 87.10(8) . . ?
O1 Mo1 Cl2 91.88(8) . . ?
O1 Mo1 N1 92.58(12) . . ?
O3 Mo1 Cl1 83.64(8) . . ?
O3 Mo1 Cl2 94.84(8) . . ?
O3 Mo1 O1 168.19(8) . . ?
O3 Mo1 N1 83.01(12) . . ?
O2 Mo1 Cl1 169.08(8) . . ?
O2 Mo1 Cl2 84.56(9) . . ?
O2 Mo1 O1 86.99(11) . . ?
O2 Mo1 O3 103.29(11) . . ?
O2 Mo1 N1 83.27(11) . . ?
N1 Mo1 Cl1 106.17(8) . . ?
N1 Mo1 Cl2 166.80(8) . . ?
Cl4 Mo2 Cl5 86.73(5) . . ?
O4 Mo2 Cl5 88.25(8) . . ?
O4 Mo2 Cl4 83.65(9) . . ?
O4 Mo2 O6 177.10(12) . . ?
O4 Mo2 N2 92.47(11) . . ?
O6 Mo2 Cl5 92.12(8) . . ?
O6 Mo2 Cl4 93.50(9) . . ?
O6 Mo2 N2 87.10(11) . . ?
O5 Mo2 Cl5 93.15(9) . . ?
O5 Mo2 Cl4 173.07(7) . . ?
O5 Mo2 O4 89.42(11) . . ?
O5 Mo2 O6 93.44(11) . . ?
O5 Mo2 N2 88.04(13) . . ?
N2 Mo2 Cl5 178.62(10) . . ?
N2 Mo2 Cl4 92.18(11) . . ?
Cl3 K1 C26 142.85(8) . . ?
Cl3 K1 C25 118.00(9) . . ?
Cl3 K1 C23 97.45(10) . . ?
Cl3 K1 C24 98.61(10) . . ?
Cl3 K1 C34 141.29(9) . . ?
Cl3 K1 C35 116.44(10) . . ?
Cl2 K1 Cl3 71.45(5) . . ?
Cl2 K1 C26 106.90(10) . . ?
Cl2 K1 C25 93.37(9) . . ?
Cl2 K1 C23 125.55(12) . . ?
Cl2 K1 C24 102.86(11) . . ?
Cl2 K1 C34 132.28(10) . . ?
Cl2 K1 C35 144.41(10) . . ?
O1 K1 Cl3 103.35(7) . . ?
O1 K1 Cl2 69.05(7) . . ?
O1 K1 C26 110.62(10) . . ?
O1 K1 C25 127.11(10) . . ?
O1 K1 C23 158.00(13) . . ?
O1 K1 C24 152.25(11) . . ?
O1 K1 C34 113.51(11) . . ?
O1 K1 C35 133.66(12) . . ?
O2 K1 Cl3 135.11(7) . . ?
O2 K1 Cl2 63.67(7) . . ?
O2 K1 O1 61.98(8) . . ?
O2 K1 C26 56.83(9) . . ?
O2 K1 C25 65.50(9) . . ?
O2 K1 C23 107.25(11) . . ?
O2 K1 C24 90.45(10) . . ?
O2 K1 C34 75.86(11) . . ?
O2 K1 C35 100.09(11) . . ?
C26 K1 C25 25.92(11) . . ?
C26 K1 C23 52.07(12) . . ?
C26 K1 C24 44.61(11) . . ?
C26 K1 C34 25.50(12) . . ?
C26 K1 C35 44.54(12) . . ?
C25 K1 C23 44.05(12) . . ?
C25 K1 C24 25.14(11) . . ?
C25 K1 C35 51.52(13) . . ?
C24 K1 C23 24.10(13) . . ?
C34 K1 C25 45.02(12) . . ?
C34 K1 C23 44.72(13) . . ?
C34 K1 C24 51.43(13) . . ?
C34 K1 C35 25.35(12) . . ?
C35 K1 C23 25.06(14) . . ?
C35 K1 C24 43.16(14) . . ?
Cl1 K4 Cl4 92.06(5) . . ?
Cl5 K4 Cl1 77.65(5) . . ?
Cl5 K4 Cl4 61.85(4) . . ?
Cl5 K4 C70 112.71(8) . . ?
Cl5 K4 C69 100.32(8) . . ?
Cl5 K4 C78 137.78(9) . . ?
O4 K4 Cl1 142.43(6) . . ?
O4 K4 Cl5 69.99(6) . . ?
O4 K4 Cl4 56.14(7) . . ?
O4 K4 C70 57.63(9) . . ?
O4 K4 C69 67.54(9) . . ?
O4 K4 C78 75.38(10) . . ?
C70 K4 Cl1 158.12(8) . . ?
C70 K4 Cl4 109.81(9) . . ?
C70 K4 C69 24.16(10) . . ?
C70 K4 C78 25.17(10) . . ?
C69 K4 Cl1 138.85(8) . . ?
C69 K4 Cl4 123.68(8) . . ?
C78 K4 Cl1 141.71(8) . . ?
C78 K4 Cl4 115.74(9) . . ?
C78 K4 C69 42.78(10) . . ?
Cl1 K2 C6 109.25(7) . . ?
Cl1 K2 C3 114.41(9) . . ?
Cl5 K2 Cl1 79.32(5) . . ?
Cl5 K2 C5 119.91(9) . . ?
Cl5 K2 C6 108.68(8) . . ?
Cl5 K2 C3 155.22(9) . . ?
Cl3 K2 Cl1 139.27(5) . . ?
Cl3 K2 Cl5 96.41(5) . . ?
Cl3 K2 C4 111.12(8) . . ?
Cl3 K2 C5 125.15(9) . . ?
Cl3 K2 C6 110.42(8) . . ?
Cl3 K2 C3 86.07(8) . . ?
Cl2 K2 Cl1 67.03(4) . . ?
Cl2 K2 Cl5 82.28(5) . . ?
Cl2 K2 Cl3 72.25(4) . . ?
Cl2 K2 O1 67.31(7) . . ?
Cl2 K2 C4 125.15(9) . . ?
Cl2 K2 C5 145.49(10) . . ?
Cl2 K2 C6 167.94(9) . . ?
Cl2 K2 C3 121.62(9) . . ?
O1 K2 Cl1 62.84(6) . . ?
O1 K2 Cl5 138.07(7) . . ?
O1 K2 Cl3 100.70(6) . . ?
O1 K2 C4 58.16(10) . . ?
O1 K2 C5 79.49(10) . . ?
O1 K2 C6 100.69(10) . . ?
O1 K2 C3 64.60(10) . . ?
C4 K2 Cl1 91.96(9) . . ?
C4 K2 Cl5 145.39(8) . . ?
C4 K2 C5 25.84(10) . . ?
C4 K2 C6 42.80(11) . . ?
C4 K2 C3 25.27(9) . . ?
C5 K2 Cl1 90.07(8) . . ?
C5 K2 C6 23.73(10) . . ?
C5 K2 C3 43.94(10) . . ?
C3 K2 C6 48.32(10) . . ?
Mo1 Cl1 K4 151.73(4) . . ?
Mo1 Cl1 K2 80.96(4) . . ?
Mo1 Cl1 K3 74.28(4) . . ?
K2 Cl1 K4 88.41(5) . . ?
K2 Cl1 K3 91.55(5) . . ?
K3 Cl1 K4 79.95(5) . . ?
Cl1 K3 C46 133.93(8) . . ?
Cl1 K3 C49 116.12(9) . . ?
Cl4 K3 Cl1 106.92(5) . . ?
Cl4 K3 C47 82.67(10) . . ?
Cl4 K3 C48 108.71(10) . . ?
Cl4 K3 C46 70.04(10) . . ?
Cl4 K3 C49 119.15(9) . . ?
Cl2 K3 Cl1 66.41(5) . . ?
Cl2 K3 Cl4 124.83(6) . . ?
Cl2 K3 C47 152.45(10) . . ?
Cl2 K3 C48 126.41(10) . . ?
Cl2 K3 C46 154.10(9) . . ?
Cl2 K3 C49 111.19(9) . . ?
O3 K3 Cl1 60.57(7) . . ?
O3 K3 Cl4 153.63(6) . . ?
O3 K3 Cl2 73.84(7) . . ?
O3 K3 C47 80.98(11) . . ?
O3 K3 C48 57.13(11) . . ?
O3 K3 C46 101.10(11) . . ?
O3 K3 C49 58.43(10) . . ?
C47 K3 Cl1 110.40(8) . . ?
C47 K3 C46 24.97(11) . . ?
C47 K3 C49 43.71(11) . . ?
C48 K3 Cl1 102.31(9) . . ?
C48 K3 C47 26.05(11) . . ?
C48 K3 C46 44.10(13) . . ?
C48 K3 C49 24.54(9) . . ?
C46 K3 C49 49.19(12) . . ?
Cl5 K5 Cl3 97.55(5) . . ?
Cl5 K5 C113 126.38(9) . . ?
Cl5 K5 C114 127.88(9) . . ?
Cl5 K5 C112 141.03(10) . . ?
Cl5 K5 C122 144.76(10) . . ?
Cl5 K5 C111 164.29(10) . . ?
Cl5 K5 C123 169.45(10) . . ?
Cl3 K5 C112 83.44(9) . . ?
Cl3 K5 C122 117.66(10) . . ?
Cl3 K5 C111 76.86(9) . . ?
Cl3 K5 C123 92.63(10) . . ?
O6 K5 Cl5 70.00(6) . . ?
O6 K5 Cl3 161.60(8) . . ?
O6 K5 C113 71.55(10) . . ?
O6 K5 C114 59.04(9) . . ?
O6 K5 C112 97.71(10) . . ?
O6 K5 C122 76.08(11) . . ?
O6 K5 C111 111.40(10) . . ?
O6 K5 C123 100.73(11) . . ?
C113 K5 Cl3 108.25(9) . . ?
C113 K5 C112 26.15(11) . . ?
C113 K5 C122 46.03(12) . . ?
C113 K5 C111 45.02(12) . . ?
C113 K5 C123 51.76(12) . . ?
C114 K5 Cl3 128.34(9) . . ?
C114 K5 C113 27.21(12) . . ?
C114 K5 C112 46.43(11) . . ?
C114 K5 C122 25.80(12) . . ?
C114 K5 C111 52.62(11) . . ?
C114 K5 C123 44.64(12) . . ?
C112 K5 C122 52.25(12) . . ?
C112 K5 C111 24.84(12) . . ?
C112 K5 C123 42.95(12) . . ?
C122 K5 C111 43.83(12) . . ?
C122 K5 C123 25.05(12) . . ?
C111 K5 C123 23.60(11) . . ?
Mo2 Cl5 K4 87.19(5) . . ?
Mo2 Cl5 K2 171.31(4) . . ?
Mo2 Cl5 K5 90.71(5) . . ?
K4 Cl5 K2 98.36(5) . . ?
K4 Cl5 K5 169.31(6) . . ?
K5 Cl5 K2 82.61(5) . . ?
Mo2 Cl4 K4 74.14(5) . . ?
Mo2 Cl4 K3 118.77(6) . . ?
K3 Cl4 K4 80.97(5) . . ?
K1 Cl3 K5 128.06(6) . . ?
K2 Cl3 K1 75.67(4) . . ?
K2 Cl3 K5 83.35(5) . . ?
Mo1 Cl2 K1 81.59(6) . . ?
Mo1 Cl2 K2 87.81(5) . . ?
Mo1 Cl2 K3 85.83(5) . . ?
K2 Cl2 K1 77.58(5) . . ?
K3 Cl2 K1 166.07(7) . . ?
K3 Cl2 K2 108.02(5) . . ?
Mo1 O1 K1 90.37(8) . . ?
Mo1 O1 K2 92.91(10) . . ?
K1 O1 K2 79.32(7) . . ?
C11 O1 Mo1 120.4(2) . . ?
C11 O1 K1 142.5(2) . . ?
C11 O1 K2 116.5(2) . . ?
Mo1 O3 K3 95.54(11) . . ?
C55 O3 Mo1 126.4(2) . . ?
C55 O3 K3 115.5(2) . . ?
Mo2 O4 K4 106.41(10) . . ?
C72 O4 Mo2 123.7(2) . . ?
C72 O4 K4 129.9(2) . . ?
Mo1 O2 K1 93.51(10) . . ?
C32 O2 Mo1 133.9(2) . . ?
C32 O2 K1 127.7(2) . . ?
Mo2 O6 K5 104.24(10) . . ?
C116 O6 Mo2 130.2(2) . . ?
C116 O6 K5 125.5(2) . . ?
C94 O5 Mo2 122.0(3) . . ?
C13 N1 Mo1 109.5(2) . . ?
C13 N1 C57 110.9(3) . . ?
C13 N1 C33 109.6(3) . . ?
C57 N1 Mo1 106.2(2) . . ?
C57 N1 C33 108.7(3) . . ?
C33 N1 Mo1 111.8(2) . . ?
C96 N2 Mo2 114.0(3) . . ?
C96 N2 C77 109.5(3) . . ?
C118 N2 Mo2 109.0(3) . . ?
C118 N2 C96 109.8(3) . . ?
C118 N2 C77 105.9(3) . . ?
C77 N2 Mo2 108.3(2) . . ?
C5 C4 K2 79.9(2) . . ?
C5 C4 C10 120.0(3) . . ?
C5 C4 C3 119.0(4) . . ?
C10 C4 K2 108.2(3) . . ?
C3 C4 K2 86.8(2) . . ?
C3 C4 C10 120.7(4) . . ?
C114 C113 K5 76.0(2) . . ?
C114 C113 C127 121.2(4) . . ?
C112 C113 K5 80.8(2) . . ?
C112 C113 C114 118.7(4) . . ?
C112 C113 C127 120.1(4) . . ?
C127 C113 K5 113.1(2) . . ?
O3 C55 C54 118.5(3) . . ?
O3 C55 C56 122.8(4) . . ?
C54 C55 C56 118.7(3) . . ?
C113 C114 K5 76.8(2) . . ?
C113 C114 C115 118.5(4) . . ?
C115 C114 K5 112.7(2) . . ?
C122 C114 K5 84.8(2) . . ?
C122 C114 C113 119.8(4) . . ?
C122 C114 C115 121.5(4) . . ?
C69 C70 K4 85.3(2) . . ?
C69 C70 C71 122.0(4) . . ?
C69 C70 C78 120.3(4) . . ?
C71 C70 K4 106.3(2) . . ?
C78 C70 K4 80.3(2) . . ?
C78 C70 C71 117.7(4) . . ?
K5 C112 H112 113.8 . . ?
C113 C112 K5 73.0(2) . . ?
C113 C112 H112 119.2 . . ?
C111 C112 K5 84.2(2) . . ?
C111 C112 C113 121.6(4) . . ?
C111 C112 H112 119.2 . . ?
O1 C11 C10 121.4(4) . . ?
O1 C11 C12 119.7(4) . . ?
C10 C11 C12 118.9(3) . . ?
C55 C54 C48 119.6(3) . . ?
C60 C54 C55 120.4(4) . . ?
C60 C54 C48 120.0(4) . . ?
C4 C5 K2 74.3(2) . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 C7 121.7(4) . . ?
C6 C5 K2 90.9(2) . . ?
C6 C5 C7 118.3(4) . . ?
C7 C5 K2 103.5(3) . . ?
N1 C13 H13A 108.2 . . ?
N1 C13 H13B 108.2 . . ?
H13A C13 H13B 107.3 . . ?
C12 C13 N1 116.4(3) . . ?
C12 C13 H13A 108.2 . . ?
C12 C13 H13B 108.2 . . ?
O4 C72 C71 120.2(4) . . ?
O4 C72 C73 122.2(3) . . ?
C73 C72 C71 117.5(4) . . ?
C11 C10 C4 124.4(3) . . ?
C11 C10 C16 118.9(4) . . ?
C16 C10 C4 116.7(4) . . ?
C67 C79 H79 119.2 . . ?
C67 C79 C78 121.5(4) . . ?
C78 C79 H79 119.2 . . ?
C69 C68 H68 119.1 . . ?
C67 C68 H68 119.1 . . ?
C67 C68 C69 121.9(4) . . ?
C11 C12 C13 121.9(3) . . ?
C14 C12 C11 119.0(4) . . ?
C14 C12 C13 118.8(4) . . ?
C27 C26 K1 110.9(2) . . ?
C25 C26 K1 79.3(2) . . ?
C25 C26 C27 119.5(4) . . ?
C34 C26 K1 78.9(3) . . ?
C34 C26 C27 120.3(4) . . ?
C34 C26 C25 120.2(4) . . ?
C48 C47 K3 76.4(3) . . ?
C48 C47 C46 119.3(4) . . ?
C48 C47 C61 121.2(4) . . ?
C46 C47 K3 86.6(3) . . ?
C46 C47 C61 119.5(4) . . ?
C61 C47 K3 105.7(3) . . ?
C70 C69 K4 70.6(2) . . ?
C70 C69 C68 119.6(4) . . ?
C70 C69 C83 120.4(4) . . ?
C68 C69 K4 91.1(3) . . ?
C68 C69 C83 119.7(4) . . ?
C83 C69 K4 112.7(2) . . ?
C60 C59 H59 120.3 . . ?
C58 C59 H59 120.3 . . ?
C58 C59 C60 119.3(3) . . ?
C27 C28 H28 118.7 . . ?
C29 C28 H28 118.7 . . ?
C29 C28 C27 122.5(4) . . ?
C55 C56 C57 124.9(3) . . ?
C58 C56 C55 119.2(4) . . ?
C58 C56 C57 115.9(3) . . ?
C28 C27 C26 120.5(3) . . ?
C28 C27 C32 119.7(4) . . ?
C32 C27 C26 119.7(4) . . ?
K2 C6 H6 117.1 . . ?
C5 C6 K2 65.3(2) . . ?
C5 C6 H6 118.7 . . ?
C1 C6 K2 88.8(2) . . ?
C1 C6 C5 122.5(4) . . ?
C1 C6 H6 118.7 . . ?
C71 C76 H76 119.4 . . ?
C75 C76 H76 119.4 . . ?
C75 C76 C71 121.2(4) . . ?
C4 C3 K2 68.0(2) . . ?
C4 C3 C17 120.1(4) . . ?
C2 C3 K2 89.3(3) . . ?
C2 C3 C4 118.5(4) . . ?
C2 C3 C17 121.3(3) . . ?
C17 C3 K2 114.2(3) . . ?
C54 C48 K3 101.8(3) . . ?
C47 C48 K3 77.5(3) . . ?
C47 C48 C54 120.0(3) . . ?
C47 C48 C49 120.3(4) . . ?
C49 C48 K3 89.8(3) . . ?
C49 C48 C54 119.7(4) . . ?
C72 C71 C70 120.3(3) . . ?
C76 C71 C70 119.4(3) . . ?
C76 C71 C72 120.3(4) . . ?
C79 C67 C86 121.9(4) . . ?
C68 C67 C79 118.2(4) . . ?
C68 C67 C86 119.8(4) . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
C94 C93 C92 122.5(4) . . ?
C94 C93 C99 117.7(4) . . ?
C99 C93 C92 118.6(4) . . ?
O2 C32 C27 118.9(3) . . ?
O2 C32 C31 123.6(3) . . ?
C31 C32 C27 117.4(4) . . ?
C54 C60 C59 120.3(4) . . ?
C54 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
N1 C57 C56 113.6(3) . . ?
N1 C57 H57A 108.8 . . ?
N1 C57 H57B 108.8 . . ?
C56 C57 H57A 108.8 . . ?
C56 C57 H57B 108.8 . . ?
H57A C57 H57B 107.7 . . ?
C116 C117 C118 121.9(4) . . ?
C119 C117 C116 121.1(4) . . ?
C119 C117 C118 116.8(4) . . ?
C70 C78 K4 74.5(2) . . ?
C70 C78 C80 121.4(4) . . ?
C79 C78 K4 89.4(2) . . ?
C79 C78 C70 118.4(4) . . ?
C79 C78 C80 120.3(4) . . ?
C80 C78 K4 105.4(2) . . ?
O6 C116 C117 123.1(3) . . ?
O6 C116 C115 119.5(4) . . ?
C117 C116 C115 117.4(4) . . ?
C26 C25 K1 74.8(2) . . ?
C26 C25 C39 120.5(4) . . ?
C24 C25 K1 79.9(2) . . ?
C24 C25 C26 118.5(5) . . ?
C24 C25 C39 120.9(4) . . ?
C39 C25 K1 116.2(2) . . ?
C12 C14 H14 119.1 . . ?
C15 C14 C12 121.8(4) . . ?
C15 C14 H14 119.1 . . ?
C76 C75 H75 120.5 . . ?
C76 C75 C74 118.9(4) . . ?
C74 C75 H75 120.5 . . ?
C59 C58 C56 122.0(4) . . ?
C59 C58 H58 119.0 . . ?
C56 C58 H58 119.0 . . ?
C10 C16 H16 118.9 . . ?
C15 C16 C10 122.3(4) . . ?
C15 C16 H16 118.9 . . ?
C100 C92 C93 124.4(4) . . ?
C100 C92 C91 118.9(5) . . ?
C91 C92 C93 116.6(4) . . ?
C3 C2 H2 118.4 . . ?
C3 C2 C1 123.2(3) . . ?
C1 C2 H2 118.4 . . ?
N2 C96 H96A 107.6 . . ?
N2 C96 H96B 107.6 . . ?
H96A C96 H96B 107.0 . . ?
C95 C96 N2 118.9(4) . . ?
C95 C96 H96A 107.6 . . ?
C95 C96 H96B 107.6 . . ?
C24 C23 K1 76.8(2) . . ?
C24 C23 C35 118.6(5) . . ?
C24 C23 C42 121.5(6) . . ?
C35 C23 K1 76.3(2) . . ?
C35 C23 C42 119.9(6) . . ?
C42 C23 K1 118.5(3) . . ?
C116 C115 C114 122.6(4) . . ?
C121 C115 C114 117.6(3) . . ?
C121 C115 C116 119.5(4) . . ?
O5 C94 C93 121.0(4) . . ?
O5 C94 C95 119.3(4) . . ?
C95 C94 C93 119.5(4) . . ?
K1 C24 H24 117.8 . . ?
C25 C24 K1 75.0(2) . . ?
C25 C24 H24 118.7 . . ?
C23 C24 K1 79.1(2) . . ?
C23 C24 C25 122.6(5) . . ?
C23 C24 H24 118.7 . . ?
K3 C46 H46 114.6 . . ?
C47 C46 K3 68.5(3) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 K3 87.3(3) . . ?
C45 C46 C47 120.4(5) . . ?
C45 C46 H46 119.8 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
N2 C118 C117 115.2(4) . . ?
N2 C118 H11A 108.5 . . ?
N2 C118 H11B 108.5 . . ?
C117 C118 H11A 108.5 . . ?
C117 C118 H11B 108.5 . . ?
H11A C118 H11B 107.5 . . ?
C114 C122 K5 69.4(2) . . ?
C114 C122 C123 118.2(4) . . ?
C114 C122 C124 121.2(4) . . ?
C123 C122 K5 81.8(2) . . ?
C123 C122 C124 120.5(5) . . ?
C124 C122 K5 121.2(3) . . ?
N1 C33 H33A 108.3 . . ?
N1 C33 H33B 108.3 . . ?
N1 C33 C31 115.7(3) . . ?
H33A C33 H33B 107.4 . . ?
C31 C33 H33A 108.3 . . ?
C31 C33 H33B 108.3 . . ?
C32 C31 C33 120.5(4) . . ?
C30 C31 C32 120.4(3) . . ?
C30 C31 C33 119.0(3) . . ?
C48 C49 K3 65.7(2) . . ?
C48 C49 C51 122.5(4) . . ?
C51 C49 K3 120.6(3) . . ?
C50 C49 K3 86.9(3) . . ?
C50 C49 C48 118.8(4) . . ?
C50 C49 C51 118.7(4) . . ?
C72 C73 C77 119.0(4) . . ?
C74 C73 C72 119.8(4) . . ?
C74 C73 C77 120.5(4) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
C26 C34 K1 75.6(3) . . ?
C26 C34 C35 119.4(5) . . ?
C26 C34 C36 122.4(4) . . ?
C35 C34 K1 80.3(3) . . ?
C35 C34 C36 118.2(5) . . ?
C36 C34 K1 114.6(2) . . ?
C113 C127 H127 108.1 . . ?
C113 C127 C128 111.9(3) . . ?
C113 C127 C129 110.9(4) . . ?
C128 C127 H127 108.1 . . ?
C128 C127 C129 109.7(4) . . ?
C129 C127 H127 108.1 . . ?
C100 C101 H101 118.6 . . ?
C89 C101 H101 118.6 . . ?
C89 C101 C100 122.7(5) . . ?
C1 C20 H20 107.5 . . ?
C1 C20 C21 113.7(4) . . ?
C1 C20 C22 110.2(4) . . ?
C21 C20 H20 107.5 . . ?
C22 C20 H20 107.5 . . ?
C22 C20 C21 110.2(4) . . ?
C6 C1 C2 116.7(4) . . ?
C6 C1 C20 123.7(4) . . ?
C2 C1 C20 119.4(4) . . ?
C49 C51 H51 107.1 . . ?
C49 C51 C52 112.8(4) . . ?
C49 C51 C53 110.4(4) . . ?
C52 C51 H51 107.1 . . ?
C53 C51 H51 107.1 . . ?
C53 C51 C52 111.9(4) . . ?
C117 C119 H119 119.3 . . ?
C120 C119 C117 121.4(4) . . ?
C120 C119 H119 119.3 . . ?
C112 C111 K5 70.9(2) . . ?
C112 C111 C130 119.2(4) . . ?
C123 C111 K5 79.4(2) . . ?
C123 C111 C112 119.4(4) . . ?
C123 C111 C130 121.4(4) . . ?
C130 C111 K5 123.0(2) . . ?
C47 C61 H61 107.0 . . ?
C47 C61 C63 113.3(4) . . ?
C62 C61 C47 112.6(3) . . ?
C62 C61 H61 107.0 . . ?
C62 C61 C63 109.6(4) . . ?
C63 C61 H61 107.0 . . ?
C92 C100 C101 119.5(4) . . ?
C92 C100 C102 122.0(4) . . ?
C101 C100 C102 118.4(4) . . ?
C49 C50 H50 118.7 . . ?
C49 C50 C45 122.7(4) . . ?
C45 C50 H50 118.7 . . ?
C3 C17 C18 113.4(4) . . ?
C3 C17 H17 107.8 . . ?
C3 C17 C19 110.7(3) . . ?
C18 C17 H17 107.8 . . ?
C19 C17 C18 109.1(4) . . ?
C19 C17 H17 107.8 . . ?
C94 C95 C96 118.9(4) . . ?
C94 C95 C97 119.2(4) . . ?
C97 C95 C96 120.3(4) . . ?
C28 C29 H29 121.4 . . ?
C28 C29 C30 117.2(4) . . ?
C30 C29 H29 121.4 . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.0(4) . . ?
C16 C15 H15 120.5 . . ?
C25 C39 H39 106.7 . . ?
C25 C39 C40 111.0(4) . . ?
C40 C39 H39 106.7 . . ?
C41 C39 C25 115.3(4) . . ?
C41 C39 H39 106.7 . . ?
C41 C39 C40 109.8(4) . . ?
C5 C7 H7 107.7 . . ?
C5 C7 C9 111.0(4) . . ?
C8 C7 C5 112.3(4) . . ?
C8 C7 H7 107.7 . . ?
C8 C7 C9 110.3(4) . . ?
C9 C7 H7 107.7 . . ?
C95 C97 H97 119.9 . . ?
C98 C97 C95 120.3(4) . . ?
C98 C97 H97 119.9 . . ?
K1 C35 H35 118.1 . . ?
C23 C35 K1 78.6(3) . . ?
C23 C35 H35 119.7 . . ?
C34 C35 K1 74.4(2) . . ?
C34 C35 C23 120.6(5) . . ?
C34 C35 H35 119.7 . . ?
C106 C105 H105 106.9 . . ?
C106 C105 C91 111.9(4) . . ?
C91 C105 H105 106.9 . . ?
C107 C105 H105 106.9 . . ?
C107 C105 C106 109.1(4) . . ?
C107 C105 C91 114.6(5) . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
C105 C106 H10A 109.5 . . ?
C105 C106 H10B 109.5 . . ?
C105 C106 H10C 109.5 . . ?
H10A C106 H10B 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
C75 C74 H74 119.3 . . ?
C73 C74 C75 121.5(4) . . ?
C73 C74 H74 119.3 . . ?
C67 C86 H86 106.9 . . ?
C67 C86 C88 109.2(4) . . ?
C87 C86 C67 115.3(4) . . ?
C87 C86 H86 106.9 . . ?
C87 C86 C88 111.1(4) . . ?
C88 C86 H86 106.9 . . ?
K5 C123 H123 122.2 . . ?
C122 C123 K5 73.1(2) . . ?
C122 C123 H123 118.9 . . ?
C111 C123 K5 77.0(2) . . ?
C111 C123 C122 122.2(5) . . ?
C111 C123 H123 118.9 . . ?
C31 C30 C29 122.4(4) . . ?
C31 C30 H30 118.8 . . ?
C29 C30 H30 118.8 . . ?
N2 C77 C73 115.4(4) . . ?
N2 C77 H77A 108.4 . . ?
N2 C77 H77B 108.4 . . ?
C73 C77 H77A 108.4 . . ?
C73 C77 H77B 108.4 . . ?
H77A C77 H77B 107.5 . . ?
C127 C128 H12A 109.5 . . ?
C127 C128 H12B 109.5 . . ?
C127 C128 H12C 109.5 . . ?
H12A C128 H12B 109.5 . . ?
H12A C128 H12C 109.5 . . ?
H12B C128 H12C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C92 C91 C105 120.5(4) . . ?
C90 C91 C92 118.6(5) . . ?
C90 C91 C105 120.8(4) . . ?
C111 C130 H130 107.4 . . ?
C131 C130 C111 113.5(4) . . ?
C131 C130 H130 107.4 . . ?
C131 C130 C132 111.2(4) . . ?
C132 C130 C111 109.6(4) . . ?
C132 C130 H130 107.4 . . ?
C91 C90 H90 119.0 . . ?
C89 C90 C91 121.9(4) . . ?
C89 C90 H90 119.0 . . ?
C78 C80 H80 107.8 . . ?
C78 C80 C81 110.5(3) . . ?
C78 C80 C82 114.4(4) . . ?
C81 C80 H80 107.8 . . ?
C82 C80 H80 107.8 . . ?
C82 C80 C81 108.3(4) . . ?
C119 C120 H120 120.8 . . ?
C119 C120 C121 118.4(4) . . ?
C121 C120 H120 120.8 . . ?
C46 C45 C64 120.1(5) . . ?
C50 C45 C46 118.3(4) . . ?
C50 C45 C64 121.5(4) . . ?
C127 C129 H12D 109.5 . . ?
C127 C129 H12E 109.5 . . ?
C127 C129 H12F 109.5 . . ?
H12D C129 H12E 109.5 . . ?
H12D C129 H12F 109.5 . . ?
H12E C129 H12F 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H10D C104 H10E 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C102 C104 H10D 109.5 . . ?
C102 C104 H10E 109.5 . . ?
C102 C104 H10F 109.5 . . ?
C97 C98 H98 120.3 . . ?
C99 C98 C97 119.3(4) . . ?
C99 C98 H98 120.3 . . ?
C115 C121 H121 119.0 . . ?
C120 C121 C115 122.1(4) . . ?
C120 C121 H121 119.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C93 C99 H99 118.8 . . ?
C98 C99 C93 122.3(5) . . ?
C98 C99 H99 118.8 . . ?
C100 C102 H102 107.8 . . ?
C100 C102 C103 111.2(4) . . ?
C104 C102 C100 111.3(4) . . ?
C104 C102 H102 107.8 . . ?
C104 C102 C103 110.7(4) . . ?
C103 C102 H102 107.8 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C101 C89 C90 118.3(5) . . ?
C101 C89 C108 120.9(5) . . ?
C90 C89 C108 120.8(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C130 C131 H13C 109.5 . . ?
C130 C131 H13D 109.5 . . ?
C130 C131 H13E 109.5 . . ?
H13C C131 H13D 109.5 . . ?
H13C C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
C69 C83 C85 112.0(4) . . ?
C69 C83 H83 107.7 . . ?
C85 C83 H83 107.7 . . ?
C84 C83 C69 110.4(3) . . ?
C84 C83 C85 111.3(4) . . ?
C84 C83 H83 107.7 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H12G C125 H12H 109.5 . . ?
H12G C125 H12I 109.5 . . ?
H12H C125 H12I 109.5 . . ?
C124 C125 H12G 109.5 . . ?
C124 C125 H12H 109.5 . . ?
C124 C125 H12I 109.5 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C34 C36 H36 107.3 . . ?
C34 C36 C37 111.9(4) . . ?
C34 C36 C38 111.9(4) . . ?
C37 C36 H36 107.3 . . ?
C37 C36 C38 110.7(5) . . ?
C38 C36 H36 107.3 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C102 C103 H10G 109.5 . . ?
C102 C103 H10H 109.5 . . ?
C102 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C130 C132 H13F 109.5 . . ?
C130 C132 H13G 109.5 . . ?
C130 C132 H13H 109.5 . . ?
H13F C132 H13G 109.5 . . ?
H13F C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C122 C124 H124 108.8 . . ?
C122 C124 C126 109.8(4) . . ?
C125 C124 C122 112.8(4) . . ?
C125 C124 H124 108.8 . . ?
C125 C124 C126 107.8(5) . . ?
C126 C124 H124 108.8 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
C89 C108 H108 106.8 . . ?
C109 C108 C89 112.1(4) . . ?
C109 C108 H108 106.8 . . ?
C110 C108 C89 111.9(5) . . ?
C110 C108 H108 106.8 . . ?
C110 C108 C109 112.0(5) . . ?
C45 C64 H64 105.6 . . ?
C65 C64 C45 114.9(5) . . ?
C65 C64 H64 105.6 . . ?
C66 C64 C45 111.3(6) . . ?
C66 C64 C65 112.9(7) . . ?
C66 C64 H64 105.6 . . ?
C105 C107 H10J 109.5 . . ?
C105 C107 H10K 109.5 . . ?
C105 C107 H10L 109.5 . . ?
H10J C107 H10K 109.5 . . ?
H10J C107 H10L 109.5 . . ?
H10K C107 H10L 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C23 C42 H42 100.3 . . ?
C43 C42 C23 112.7(4) . . ?
C43 C42 H42 100.3 . . ?
C44 C42 C23 117.7(6) . . ?
C44 C42 C43 120.3(6) . . ?
C44 C42 H42 100.3 . . ?
C124 C126 H12J 109.5 . . ?
C124 C126 H12K 109.5 . . ?
C124 C126 H12L 109.5 . . ?
H12J C126 H12K 109.5 . . ?
H12J C126 H12L 109.5 . . ?
H12K C126 H12L 109.5 . . ?
C108 C109 H10M 109.5 . . ?
C108 C109 H10N 109.5 . . ?
C108 C109 H10O 109.5 . . ?
H10M C109 H10N 109.5 . . ?
H10M C109 H10O 109.5 . . ?
H10N C109 H10O 109.5 . . ?
C108 C110 H11C 109.5 . . ?
C108 C110 H11D 109.5 . . ?
C108 C110 H11E 109.5 . . ?
H11C C110 H11D 109.5 . . ?
H11C C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
H13I C137 H13J 109.5 . . ?
H13I C137 H13K 109.5 . . ?
H13J C137 H13K 109.5 . . ?
C136 C137 H13I 109.5 . . ?
C136 C137 H13J 109.5 . . ?
C136 C137 H13K 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
H13L C135 H13M 108.1 . . ?
C136 C135 H13L 109.6 . . ?
C136 C135 H13M 109.6 . . ?
C136 C135 C134 110.3(12) . . ?
C134 C135 H13L 109.6 . . ?
C134 C135 H13M 109.6 . . ?
C137 C136 C135 113.8(11) . . ?
C137 C136 H13N 108.8 . . ?
C137 C136 H13O 108.8 . . ?
C135 C136 H13N 108.8 . . ?
C135 C136 H13O 108.8 . . ?
H13N C136 H13O 107.7 . . ?
H15A C150 H15B 107.3 . . ?
C151 C150 H15A 108.1 . . ?
C151 C150 H15B 108.1 . . ?
C151 C150 C149 117.0(12) . . ?
C149 C150 H15A 108.1 . . ?
C149 C150 H15B 108.1 . . ?
C150 C151 H15C 107.9 . . ?
C150 C151 H15D 107.9 . . ?
H15C C151 H15D 107.2 . . ?
C152 C151 C150 117.5(12) . . ?
C152 C151 H15C 107.9 . . ?
C152 C151 H15D 107.9 . . ?
C151 C152 H15E 109.5 . . ?
C151 C152 H15F 109.5 . . ?
C151 C152 H15G 109.5 . . ?
H15E C152 H15F 109.5 . . ?
H15E C152 H15G 109.5 . . ?
H15F C152 H15G 109.5 . . ?
C135 C134 H13P 110.0 . . ?
C135 C134 H13Q 110.0 . . ?
H13P C134 H13Q 108.4 . . ?
C133 C134 C135 108.3(15) . . ?
C133 C134 H13P 110.0 . . ?
C133 C134 H13Q 110.0 . . ?
C150 C149 H14A 107.4 . . ?
C150 C149 H14B 107.5 . . ?
C150 C149 C148 119.5(12) . . ?
H14A C149 H14B 107.0 . . ?
C148 C149 H14A 107.4 . . ?
C148 C149 H14B 107.4 . . ?
H14F C143 H14G 109.5 . . ?
H14F C143 H14H 109.5 . . ?
H14G C143 H14H 109.5 . . ?
C144 C143 H14F 109.5 . . ?
C144 C143 H14G 109.5 . . ?
C144 C143 H14H 109.5 . . ?
H14I C146 H14J 105.4 . . ?
C145 C146 H14I 103.8 . . ?
C145 C146 H14J 103.8 . . ?
C147 C146 H14I 103.8 . . ?
C147 C146 H14J 103.8 . . ?
C147 C146 C145 133.8(19) . . ?
C146 C145 H14K 101.8 . . ?
C146 C145 H14L 101.8 . . ?
H14K C145 H14L 104.7 . . ?
C144 C145 C146 140.9(18) . . ?
C144 C145 H14K 101.8 . . ?
C144 C145 H14L 101.8 . . ?
C134 C133 H13R 109.5 . . ?
C134 C133 H13S 109.5 . . ?
C134 C133 H13T 109.5 . . ?
H13R C133 H13S 109.5 . . ?
H13R C133 H13T 109.5 . . ?
H13S C133 H13T 109.5 . . ?
C146 C147 H14M 109.5 . . ?
C146 C147 H14N 109.5 . . ?
C146 C147 H14O 109.5 . . ?
H14M C147 H14N 109.5 . . ?
H14M C147 H14O 109.5 . . ?
H14N C147 H14O 109.5 . . ?
C143 C144 H14P 101.5 . . ?
C143 C144 H14Q 101.5 . . ?
C145 C144 C143 142.0(18) . . ?
C145 C144 H14P 101.5 . . ?
C145 C144 H14Q 101.5 . . ?
H14P C144 H14Q 104.6 . . ?
C149 C148 H14C 109.5 . . ?
C149 C148 H14D 109.5 . . ?
C149 C148 H14E 109.5 . . ?
H14C C148 H14D 109.5 . . ?
H14C C148 H14E 109.5 . . ?
H14D C148 H14E 109.5 . . ?
H14R C141 H14S 106.0 . . ?
C142 C141 H14R 105.2 . . ?
C142 C141 H14S 105.2 . . ?
C140 C141 H14R 105.2 . . ?
C140 C141 H14S 105.2 . . ?
C140 C141 C142 128(3) . . ?
H13U C139 H13V 107.6 . . ?
C140 C139 H13U 108.7 . . ?
C140 C139 H13V 108.7 . . ?
C140 C139 C138 114(3) . . ?
C138 C139 H13U 108.7 . . ?
C138 C139 H13V 108.7 . . ?
C141 C142 H14T 109.5 . . ?
C141 C142 H14U 109.5 . . ?
C141 C142 H14V 109.5 . . ?
H14T C142 H14U 109.5 . . ?
H14T C142 H14V 109.5 . . ?
H14U C142 H14V 109.5 . . ?
C141 C140 C139 133(3) . . ?
C141 C140 H14W 104.0 . . ?
C141 C140 H14X 104.0 . . ?
C139 C140 H14W 104.0 . . ?
C139 C140 H14X 104.0 . . ?
H14W C140 H14X 105.4 . . ?
C139 C138 H13W 109.5 . . ?
C139 C138 H13X 109.5 . . ?
C139 C138 H13Y 109.5 . . ?
H13W C138 H13X 109.5 . . ?
H13W C138 H13Y 109.5 . . ?
H13X C138 H13Y 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 O1 C11 C10 -140.4(3) . . . . ?
Mo1 O1 C11 C12 39.6(4) . . . . ?
Mo1 O3 C55 C54 168.1(3) . . . . ?
Mo1 O3 C55 C56 -12.5(5) . . . . ?
Mo1 O2 C32 C27 -175.5(3) . . . . ?
Mo1 O2 C32 C31 1.1(6) . . . . ?
Mo1 N1 C13 C12 57.8(3) . . . . ?
Mo1 N1 C57 C56 69.3(4) . . . . ?
Mo1 N1 C33 C31 67.5(4) . . . . ?
Mo2 O4 C72 C71 -153.0(3) . . . . ?
Mo2 O4 C72 C73 31.0(5) . . . . ?
Mo2 O6 C116 C117 -5.8(6) . . . . ?
Mo2 O6 C116 C115 173.3(3) . . . . ?
Mo2 O5 C94 C93 -146.1(3) . . . . ?
Mo2 O5 C94 C95 38.1(5) . . . . ?
Mo2 N2 C96 C95 31.9(4) . . . . ?
Mo2 N2 C118 C117 -69.8(4) . . . . ?
Mo2 N2 C77 C73 62.2(4) . . . . ?
K1 O1 C11 C10 78.6(5) . . . . ?
K1 O1 C11 C12 -101.3(4) . . . . ?
K1 O2 C32 C27 -27.2(5) . . . . ?
K1 O2 C32 C31 149.4(3) . . . . ?
K1 C26 C27 C28 -165.1(3) . . . . ?
K1 C26 C27 C32 12.0(5) . . . . ?
K1 C26 C25 C24 69.2(3) . . . . ?
K1 C26 C25 C39 -111.8(3) . . . . ?
K1 C26 C34 C35 -69.8(4) . . . . ?
K1 C26 C34 C36 110.3(4) . . . . ?
K1 C25 C24 C23 66.1(4) . . . . ?
K1 C25 C39 C40 -174.2(3) . . . . ?
K1 C25 C39 C41 60.1(4) . . . . ?
K1 C23 C24 C25 -64.1(4) . . . . ?
K1 C23 C35 C34 64.0(4) . . . . ?
K1 C23 C42 C43 27.5(8) . . . . ?
K1 C23 C42 C44 174.3(7) . . . . ?
K1 C34 C35 C23 -66.2(4) . . . . ?
K1 C34 C36 C37 -151.8(4) . . . . ?
K1 C34 C36 C38 -26.8(5) . . . . ?
K4 O4 C72 C71 29.0(6) . . . . ?
K4 O4 C72 C73 -147.1(3) . . . . ?
K4 C70 C69 C68 -79.8(3) . . . . ?
K4 C70 C69 C83 105.5(3) . . . . ?
K4 C70 C71 C72 -9.3(4) . . . . ?
K4 C70 C71 C76 168.6(3) . . . . ?
K4 C70 C78 C79 80.7(3) . . . . ?
K4 C70 C78 C80 -98.9(3) . . . . ?
K4 C69 C83 C85 -53.9(4) . . . . ?
K4 C69 C83 C84 -178.5(3) . . . . ?
K4 C78 C80 C81 1.3(4) . . . . ?
K4 C78 C80 C82 123.9(3) . . . . ?
K2 O1 C11 C10 -29.4(4) . . . . ?
K2 O1 C11 C12 150.7(3) . . . . ?
K2 C4 C5 C6 -81.8(4) . . . . ?
K2 C4 C5 C7 96.4(4) . . . . ?
K2 C4 C10 C11 24.5(4) . . . . ?
K2 C4 C10 C16 -154.6(3) . . . . ?
K2 C4 C3 C2 76.4(4) . . . . ?
K2 C4 C3 C17 -106.1(4) . . . . ?
K2 C5 C6 C1 -71.3(4) . . . . ?
K2 C5 C7 C8 -45.2(4) . . . . ?
K2 C5 C7 C9 -169.1(3) . . . . ?
K2 C6 C1 C2 -58.8(4) . . . . ?
K2 C6 C1 C20 125.9(4) . . . . ?
K2 C3 C2 C1 66.3(4) . . . . ?
K2 C3 C17 C18 80.8(4) . . . . ?
K2 C3 C17 C19 -156.3(3) . . . . ?
K3 O3 C55 C54 49.2(4) . . . . ?
K3 O3 C55 C56 -131.4(3) . . . . ?
K3 C47 C48 C54 96.6(4) . . . . ?
K3 C47 C48 C49 -82.3(4) . . . . ?
K3 C47 C46 C45 73.2(5) . . . . ?
K3 C47 C61 C62 -15.1(4) . . . . ?
K3 C47 C61 C63 110.0(4) . . . . ?
K3 C48 C49 C51 111.9(4) . . . . ?
K3 C48 C49 C50 -71.6(4) . . . . ?
K3 C46 C45 C50 66.0(5) . . . . ?
K3 C46 C45 C64 -117.2(5) . . . . ?
K3 C49 C51 C52 -47.9(4) . . . . ?
K3 C49 C51 C53 -174.0(3) . . . . ?
K3 C49 C50 C45 -59.8(5) . . . . ?
K5 O6 C116 C117 177.7(3) . . . . ?
K5 O6 C116 C115 -3.2(5) . . . . ?
K5 C113 C114 C115 -108.9(3) . . . . ?
K5 C113 C114 C122 76.0(3) . . . . ?
K5 C113 C112 C111 -71.8(3) . . . . ?
K5 C113 C127 C128 -141.5(3) . . . . ?
K5 C113 C127 C129 -18.7(4) . . . . ?
K5 C114 C115 C116 -8.9(5) . . . . ?
K5 C114 C115 C121 177.3(4) . . . . ?
K5 C114 C122 C123 68.0(3) . . . . ?
K5 C114 C122 C124 -114.8(4) . . . . ?
K5 C112 C111 C123 -65.3(3) . . . . ?
K5 C112 C111 C130 117.9(3) . . . . ?
K5 C122 C123 C111 62.0(4) . . . . ?
K5 C122 C124 C125 58.4(5) . . . . ?
K5 C122 C124 C126 178.7(4) . . . . ?
K5 C111 C123 C122 -60.2(3) . . . . ?
K5 C111 C130 C131 -64.3(5) . . . . ?
K5 C111 C130 C132 170.7(4) . . . . ?
O1 C11 C10 C4 1.5(6) . . . . ?
O1 C11 C10 C16 -179.4(3) . . . . ?
O1 C11 C12 C13 8.0(6) . . . . ?
O1 C11 C12 C14 -178.7(3) . . . . ?
O3 C55 C54 C48 -5.6(6) . . . . ?
O3 C55 C54 C60 177.9(3) . . . . ?
O3 C55 C56 C57 -1.7(6) . . . . ?
O3 C55 C56 C58 179.3(4) . . . . ?
O4 C72 C71 C70 -7.8(6) . . . . ?
O4 C72 C71 C76 174.4(4) . . . . ?
O4 C72 C73 C74 -175.0(4) . . . . ?
O4 C72 C73 C77 13.7(6) . . . . ?
O2 C32 C31 C33 2.2(6) . . . . ?
O2 C32 C31 C30 178.4(4) . . . . ?
O6 C116 C115 C114 8.5(7) . . . . ?
O6 C116 C115 C121 -177.7(4) . . . . ?
O5 C94 C95 C96 24.3(6) . . . . ?
O5 C94 C95 C97 -170.1(4) . . . . ?
N1 C13 C12 C11 -66.1(5) . . . . ?
N1 C13 C12 C14 120.6(4) . . . . ?
N1 C33 C31 C32 -40.5(6) . . . . ?
N1 C33 C31 C30 143.2(4) . . . . ?
N2 C96 C95 C94 -63.5(5) . . . . ?
N2 C96 C95 C97 131.0(4) . . . . ?
C4 C5 C6 K2 72.3(3) . . . . ?
C4 C5 C6 C1 1.1(6) . . . . ?
C4 C5 C7 C8 -124.8(4) . . . . ?
C4 C5 C7 C9 111.2(5) . . . . ?
C4 C10 C16 C15 176.4(4) . . . . ?
C4 C3 C2 C1 2.0(6) . . . . ?
C4 C3 C17 C18 158.4(4) . . . . ?
C4 C3 C17 C19 -78.6(5) . . . . ?
C113 C114 C115 C116 78.0(5) . . . . ?
C113 C114 C115 C121 -95.8(5) . . . . ?
C113 C114 C122 K5 -71.5(3) . . . . ?
C113 C114 C122 C123 -3.5(5) . . . . ?
C113 C114 C122 C124 173.7(4) . . . . ?
C113 C112 C111 K5 66.0(3) . . . . ?
C113 C112 C111 C123 0.6(5) . . . . ?
C113 C112 C111 C130 -176.2(3) . . . . ?
C55 C54 C48 K3 -31.1(4) . . . . ?
C55 C54 C48 C47 -113.4(5) . . . . ?
C55 C54 C48 C49 65.5(6) . . . . ?
C55 C54 C60 C59 4.1(6) . . . . ?
C55 C56 C57 N1 -32.6(6) . . . . ?
C55 C56 C58 C59 1.8(6) . . . . ?
C114 C113 C112 K5 68.4(3) . . . . ?
C114 C113 C112 C111 -3.4(5) . . . . ?
C114 C113 C127 C128 131.3(4) . . . . ?
C114 C113 C127 C129 -105.9(4) . . . . ?
C114 C115 C121 C120 175.9(5) . . . . ?
C114 C122 C123 K5 -61.3(3) . . . . ?
C114 C122 C123 C111 0.7(6) . . . . ?
C114 C122 C124 C125 141.9(4) . . . . ?
C114 C122 C124 C126 -97.8(5) . . . . ?
C70 C69 C83 C85 -134.0(4) . . . . ?
C70 C69 C83 C84 101.5(4) . . . . ?
C70 C78 C80 C81 82.3(5) . . . . ?
C70 C78 C80 C82 -155.1(4) . . . . ?
C112 C113 C114 K5 -71.2(3) . . . . ?
C112 C113 C114 C115 179.9(3) . . . . ?
C112 C113 C114 C122 4.8(5) . . . . ?
C112 C113 C127 C128 -48.8(5) . . . . ?
C112 C113 C127 C129 74.0(4) . . . . ?
C112 C111 C123 K5 60.9(3) . . . . ?
C112 C111 C123 C122 0.8(6) . . . . ?
C112 C111 C130 C131 -149.6(4) . . . . ?
C112 C111 C130 C132 85.5(5) . . . . ?
C11 C10 C16 C15 -2.8(6) . . . . ?
C11 C12 C14 C15 -1.1(6) . . . . ?
C54 C55 C56 C57 177.6(4) . . . . ?
C54 C55 C56 C58 -1.4(6) . . . . ?
C54 C48 C49 K3 -103.5(4) . . . . ?
C54 C48 C49 C51 8.4(7) . . . . ?
C54 C48 C49 C50 -175.1(4) . . . . ?
C5 C4 C10 C11 113.1(4) . . . . ?
C5 C4 C10 C16 -66.0(5) . . . . ?
C5 C4 C3 K2 -76.5(4) . . . . ?
C5 C4 C3 C2 -0.2(6) . . . . ?
C5 C4 C3 C17 177.4(4) . . . . ?
C5 C6 C1 C2 0.6(6) . . . . ?
C5 C6 C1 C20 -174.6(4) . . . . ?
C13 N1 C57 C56 -171.8(3) . . . . ?
C13 N1 C33 C31 -54.2(4) . . . . ?
C13 C12 C14 C15 172.4(4) . . . . ?
C72 C73 C74 C75 -2.6(7) . . . . ?
C72 C73 C77 N2 -68.9(5) . . . . ?
C10 C4 C5 K2 -105.2(4) . . . . ?
C10 C4 C5 C6 173.0(4) . . . . ?
C10 C4 C5 C7 -8.9(6) . . . . ?
C10 C4 C3 K2 109.2(4) . . . . ?
C10 C4 C3 C2 -174.4(4) . . . . ?
C10 C4 C3 C17 3.2(6) . . . . ?
C10 C11 C12 C13 -171.9(4) . . . . ?
C10 C11 C12 C14 1.3(6) . . . . ?
C10 C16 C15 C14 3.1(7) . . . . ?
C79 C67 C86 C87 32.0(5) . . . . ?
C79 C67 C86 C88 -93.9(5) . . . . ?
C79 C78 C80 C81 -97.2(4) . . . . ?
C79 C78 C80 C82 25.4(5) . . . . ?
C68 C69 C83 C85 51.4(5) . . . . ?
C68 C69 C83 C84 -73.2(5) . . . . ?
C68 C67 C86 C87 -150.5(4) . . . . ?
C68 C67 C86 C88 83.6(5) . . . . ?
C12 C11 C10 C4 -178.6(3) . . . . ?
C12 C11 C10 C16 0.5(6) . . . . ?
C12 C14 C15 C16 -1.1(7) . . . . ?
C26 C27 C32 O2 6.2(6) . . . . ?
C26 C27 C32 C31 -170.5(4) . . . . ?
C26 C25 C24 K1 -66.4(3) . . . . ?
C26 C25 C24 C23 -0.3(6) . . . . ?
C26 C25 C39 C40 -87.0(4) . . . . ?
C26 C25 C39 C41 147.3(4) . . . . ?
C26 C34 C35 K1 67.2(3) . . . . ?
C26 C34 C35 C23 1.0(6) . . . . ?
C26 C34 C36 C37 120.1(5) . . . . ?
C26 C34 C36 C38 -114.9(5) . . . . ?
C47 C48 C49 K3 75.4(4) . . . . ?
C47 C48 C49 C51 -172.7(4) . . . . ?
C47 C48 C49 C50 3.8(7) . . . . ?
C47 C46 C45 C50 3.0(8) . . . . ?
C47 C46 C45 C64 179.8(5) . . . . ?
C69 C70 C71 C72 85.3(5) . . . . ?
C69 C70 C71 C76 -96.8(5) . . . . ?
C69 C70 C78 K4 -78.7(3) . . . . ?
C69 C70 C78 C79 2.0(6) . . . . ?
C69 C70 C78 C80 -177.6(3) . . . . ?
C69 C68 C67 C79 0.9(6) . . . . ?
C69 C68 C67 C86 -176.7(4) . . . . ?
C28 C27 C32 O2 -176.7(4) . . . . ?
C28 C27 C32 C31 6.6(6) . . . . ?
C28 C29 C30 C31 2.6(8) . . . . ?
C56 C55 C54 C48 175.1(4) . . . . ?
C56 C55 C54 C60 -1.5(6) . . . . ?
C27 C26 C25 K1 108.0(3) . . . . ?
C27 C26 C25 C24 177.2(3) . . . . ?
C27 C26 C25 C39 -3.7(5) . . . . ?
C27 C26 C34 K1 -107.8(3) . . . . ?
C27 C26 C34 C35 -177.6(3) . . . . ?
C27 C26 C34 C36 2.4(6) . . . . ?
C27 C28 C29 C30 -0.9(8) . . . . ?
C27 C32 C31 C33 178.8(4) . . . . ?
C27 C32 C31 C30 -5.0(6) . . . . ?
C6 C5 C7 C8 53.4(5) . . . . ?
C6 C5 C7 C9 -70.6(5) . . . . ?
C76 C75 C74 C73 -3.4(7) . . . . ?
C3 C4 C5 K2 80.5(3) . . . . ?
C3 C4 C5 C6 -1.3(6) . . . . ?
C3 C4 C5 C7 176.9(4) . . . . ?
C3 C4 C10 C11 -72.7(5) . . . . ?
C3 C4 C10 C16 108.2(4) . . . . ?
C3 C2 C1 C6 -2.2(6) . . . . ?
C3 C2 C1 C20 173.3(4) . . . . ?
C48 C54 C60 C59 -172.5(4) . . . . ?
C48 C47 C46 K3 -72.3(4) . . . . ?
C48 C47 C46 C45 0.8(7) . . . . ?
C48 C47 C61 C62 68.3(6) . . . . ?
C48 C47 C61 C63 -166.6(4) . . . . ?
C48 C49 C51 C52 -126.8(5) . . . . ?
C48 C49 C51 C53 107.0(5) . . . . ?
C48 C49 C50 C45 0.2(8) . . . . ?
C71 C70 C69 K4 -106.3(3) . . . . ?
C71 C70 C69 C68 173.9(3) . . . . ?
C71 C70 C69 C83 -0.8(5) . . . . ?
C71 C70 C78 K4 103.4(3) . . . . ?
C71 C70 C78 C79 -175.9(3) . . . . ?
C71 C70 C78 C80 4.5(5) . . . . ?
C71 C72 C73 C74 8.8(6) . . . . ?
C71 C72 C73 C77 -162.4(4) . . . . ?
C71 C76 C75 C74 2.8(7) . . . . ?
C67 C79 C78 K4 73.5(3) . . . . ?
C67 C79 C78 C70 1.5(6) . . . . ?
C67 C79 C78 C80 -179.0(3) . . . . ?
C67 C68 C69 K4 -65.7(4) . . . . ?
C67 C68 C69 C70 2.5(6) . . . . ?
C67 C68 C69 C83 177.2(3) . . . . ?
C93 C92 C100 C101 175.4(4) . . . . ?
C93 C92 C100 C102 -5.3(7) . . . . ?
C93 C92 C91 C105 4.5(6) . . . . ?
C93 C92 C91 C90 -176.5(4) . . . . ?
C93 C94 C95 C96 -151.6(4) . . . . ?
C93 C94 C95 C97 14.0(6) . . . . ?
C32 C31 C30 C29 0.4(7) . . . . ?
C60 C54 C48 K3 145.5(3) . . . . ?
C60 C54 C48 C47 63.2(6) . . . . ?
C60 C54 C48 C49 -117.9(5) . . . . ?
C60 C59 C58 C56 0.8(7) . . . . ?
C57 N1 C13 C12 -59.1(4) . . . . ?
C57 N1 C33 C31 -175.6(3) . . . . ?
C57 C56 C58 C59 -177.3(4) . . . . ?
C117 C116 C115 C114 -172.3(4) . . . . ?
C117 C116 C115 C121 1.5(7) . . . . ?
C117 C119 C120 C121 1.1(8) . . . . ?
C78 C70 C69 K4 75.9(3) . . . . ?
C78 C70 C69 C68 -3.9(6) . . . . ?
C78 C70 C69 C83 -178.6(3) . . . . ?
C78 C70 C71 C72 -96.8(4) . . . . ?
C78 C70 C71 C76 81.1(5) . . . . ?
C78 C79 C67 C68 -2.9(6) . . . . ?
C78 C79 C67 C86 174.7(4) . . . . ?
C116 C117 C118 N2 53.3(6) . . . . ?
C116 C117 C119 C120 2.2(8) . . . . ?
C116 C115 C121 C120 1.8(8) . . . . ?
C25 C26 C27 C28 105.6(5) . . . . ?
C25 C26 C27 C32 -77.3(5) . . . . ?
C25 C26 C34 K1 70.6(3) . . . . ?
C25 C26 C34 C35 0.8(6) . . . . ?
C25 C26 C34 C36 -179.2(4) . . . . ?
C75 C76 C71 C70 -174.2(4) . . . . ?
C75 C76 C71 C72 3.7(7) . . . . ?
C58 C59 C60 C54 -3.7(6) . . . . ?
C58 C56 C57 N1 146.5(3) . . . . ?
C92 C93 C94 O5 -21.4(6) . . . . ?
C92 C93 C94 C95 154.4(4) . . . . ?
C92 C93 C99 C98 -164.9(4) . . . . ?
C92 C100 C102 C104 -120.8(5) . . . . ?
C92 C100 C102 C103 115.2(5) . . . . ?
C92 C91 C90 C89 1.2(7) . . . . ?
C2 C3 C17 C18 -24.1(6) . . . . ?
C2 C3 C17 C19 98.9(5) . . . . ?
C96 N2 C118 C117 55.7(5) . . . . ?
C96 N2 C77 C73 -62.7(5) . . . . ?
C96 C95 C97 C98 160.4(4) . . . . ?
C115 C114 C122 K5 113.5(3) . . . . ?
C115 C114 C122 C123 -178.5(3) . . . . ?
C115 C114 C122 C124 -1.3(6) . . . . ?
C94 C93 C92 C100 99.4(5) . . . . ?
C94 C93 C92 C91 -83.6(6) . . . . ?
C94 C93 C99 C98 3.0(7) . . . . ?
C94 C95 C97 C98 -5.0(7) . . . . ?
C24 C25 C39 C40 92.0(5) . . . . ?
C24 C25 C39 C41 -33.7(5) . . . . ?
C24 C23 C35 K1 -66.4(4) . . . . ?
C24 C23 C35 C34 -2.4(6) . . . . ?
C24 C23 C42 C43 119.1(6) . . . . ?
C24 C23 C42 C44 -94.1(10) . . . . ?
C46 C47 C48 K3 78.1(4) . . . . ?
C46 C47 C48 C54 174.7(4) . . . . ?
C46 C47 C48 C49 -4.3(7) . . . . ?
C46 C47 C61 C62 -110.1(5) . . . . ?
C46 C47 C61 C63 15.0(6) . . . . ?
C46 C45 C64 C65 36.8(8) . . . . ?
C46 C45 C64 C66 -93.2(8) . . . . ?
C118 N2 C96 C95 -90.7(4) . . . . ?
C118 N2 C77 C73 179.0(4) . . . . ?
C118 C117 C116 O6 -9.6(7) . . . . ?
C118 C117 C116 C115 171.3(4) . . . . ?
C118 C117 C119 C120 -172.8(5) . . . . ?
C122 C114 C115 C116 -106.9(5) . . . . ?
C122 C114 C115 C121 79.2(6) . . . . ?
C33 N1 C13 C12 -179.2(3) . . . . ?
C33 N1 C57 C56 -51.2(4) . . . . ?
C33 C31 C30 C29 176.7(4) . . . . ?
C49 C50 C45 C46 -3.5(8) . . . . ?
C49 C50 C45 C64 179.7(5) . . . . ?
C73 C72 C71 C70 168.5(4) . . . . ?
C73 C72 C71 C76 -9.4(6) . . . . ?
C34 C26 C27 C28 -76.0(5) . . . . ?
C34 C26 C27 C32 101.1(5) . . . . ?
C34 C26 C25 K1 -70.4(3) . . . . ?
C34 C26 C25 C24 -1.2(6) . . . . ?
C34 C26 C25 C39 177.9(4) . . . . ?
C127 C113 C114 K5 108.8(3) . . . . ?
C127 C113 C114 C115 -0.1(5) . . . . ?
C127 C113 C114 C122 -175.2(3) . . . . ?
C127 C113 C112 K5 -111.5(3) . . . . ?
C127 C113 C112 C111 176.7(3) . . . . ?
C101 C100 C102 C104 58.6(6) . . . . ?
C101 C100 C102 C103 -65.5(6) . . . . ?
C101 C89 C108 C109 -106.6(6) . . . . ?
C101 C89 C108 C110 126.6(6) . . . . ?
C51 C49 C50 C45 176.8(5) . . . . ?
C119 C117 C116 O6 175.7(4) . . . . ?
C119 C117 C116 C115 -3.4(7) . . . . ?
C119 C117 C118 N2 -131.8(4) . . . . ?
C119 C120 C121 C115 -3.1(8) . . . . ?
C61 C47 C48 K3 -100.3(4) . . . . ?
C61 C47 C48 C54 -3.7(7) . . . . ?
C61 C47 C48 C49 177.4(4) . . . . ?
C61 C47 C46 K3 106.1(4) . . . . ?
C61 C47 C46 C45 179.2(5) . . . . ?
C100 C92 C91 C105 -178.3(4) . . . . ?
C100 C92 C91 C90 0.7(6) . . . . ?
C100 C101 C89 C90 1.3(7) . . . . ?
C100 C101 C89 C108 179.1(5) . . . . ?
C50 C49 C51 C52 56.7(6) . . . . ?
C50 C49 C51 C53 -69.4(5) . . . . ?
C50 C45 C64 C65 -146.5(6) . . . . ?
C50 C45 C64 C66 83.5(9) . . . . ?
C17 C3 C2 C1 -175.6(4) . . . . ?
C95 C97 C98 C99 -5.0(7) . . . . ?
C29 C28 C27 C26 173.3(5) . . . . ?
C29 C28 C27 C32 -3.8(7) . . . . ?
C39 C25 C24 K1 114.6(3) . . . . ?
C39 C25 C24 C23 -179.3(4) . . . . ?
C7 C5 C6 K2 -105.9(4) . . . . ?
C7 C5 C6 C1 -177.2(4) . . . . ?
C97 C98 C99 C93 6.0(7) . . . . ?
C35 C23 C24 K1 66.1(4) . . . . ?
C35 C23 C24 C25 2.0(7) . . . . ?
C35 C23 C42 C43 -62.6(7) . . . . ?
C35 C23 C42 C44 84.2(9) . . . . ?
C35 C34 C36 C37 -59.8(6) . . . . ?
C35 C34 C36 C38 65.1(5) . . . . ?
C105 C91 C90 C89 -179.8(4) . . . . ?
C106 C105 C91 C92 87.0(5) . . . . ?
C106 C105 C91 C90 -92.0(5) . . . . ?
C74 C73 C77 N2 119.9(4) . . . . ?
C123 C122 C124 C125 -41.0(5) . . . . ?
C123 C122 C124 C126 79.4(6) . . . . ?
C123 C111 C130 C131 33.7(5) . . . . ?
C123 C111 C130 C132 -91.2(6) . . . . ?
C77 N2 C96 C95 153.4(4) . . . . ?
C77 N2 C118 C117 173.9(4) . . . . ?
C77 C73 C74 C75 168.6(4) . . . . ?
C91 C92 C100 C101 -1.6(7) . . . . ?
C91 C92 C100 C102 177.7(4) . . . . ?
C91 C90 C89 C101 -2.2(7) . . . . ?
C91 C90 C89 C108 180.0(5) . . . . ?
C130 C111 C123 K5 -122.4(3) . . . . ?
C130 C111 C123 C122 177.5(4) . . . . ?
C90 C89 C108 C109 71.2(7) . . . . ?
C90 C89 C108 C110 -55.7(6) . . . . ?
C21 C20 C1 C6 -7.7(6) . . . . ?
C21 C20 C1 C2 177.1(4) . . . . ?
C99 C93 C92 C100 -93.3(6) . . . . ?
C99 C93 C92 C91 83.7(5) . . . . ?
C99 C93 C94 O5 171.2(4) . . . . ?
C99 C93 C94 C95 -13.0(6) . . . . ?
C22 C20 C1 C6 116.6(5) . . . . ?
C22 C20 C1 C2 -58.6(5) . . . . ?
C89 C101 C100 C92 0.6(7) . . . . ?
C89 C101 C100 C102 -178.7(5) . . . . ?
C36 C34 C35 K1 -112.8(3) . . . . ?
C36 C34 C35 C23 -179.0(4) . . . . ?
C124 C122 C123 K5 121.5(4) . . . . ?
C124 C122 C123 C111 -176.5(4) . . . . ?
C107 C105 C91 C92 -148.1(5) . . . . ?
C107 C105 C91 C90 32.9(6) . . . . ?
C42 C23 C24 K1 -115.5(4) . . . . ?
C42 C23 C24 C25 -179.7(4) . . . . ?
C42 C23 C35 K1 115.2(4) . . . . ?
C42 C23 C35 C34 179.3(4) . . . . ?
C136 C135 C134 C133 -172.1(15) . . . . ?
C151 C150 C149 C148 177.7(12) . . . . ?
C134 C135 C136 C137 -177.2(10) . . . . ?
C149 C150 C151 C152 178.8(12) . . . . ?
C146 C145 C144 C143 175(3) . . . . ?
C147 C146 C145 C144 -152(3) . . . . ?
C142 C141 C140 C139 -156(3) . . . . ?
C138 C139 C140 C141 -175(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 153.0 electrons were 
found in a volume of 868.0 A^3 in 1 void. 
This is consistent with the presence of 
2 [n-pentane] per formula unit 
which account for 144.0 electrons.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.488 0.000 0.000 1735.8 305.9 ?
2 0.147 0.923 0.338 11.9 0.0 ?
3 0.853 0.077 0.662 11.9 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_p-1                 
;
PROBLEM: diffrn_measured_fraction_theta_full value Low .      0.886
RESPONSE: The crystal was small, which resulted in the very weak
reflections at higher diffraction angles which were not included for
refinements. Even though all attempts were made to obtain better diffracting
crystals, the used sample was the best one could possibly do.
;
_vrf_PLAT911_p-1                 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600
RESPONSE: Incomplete coverage of diffraction patterns for all scans in the 
synchrotron and some data might be rejected due to poor intensity during 
integration and scaling. Some reflections can be blocked by the beam stop.
;
_vrf_PLAT934_p-1                 
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers
RESPONSE: Some reflections were omitted due to non-ideal solvent
masking, beamst and the minor presence of diffuse scattering. In addition, it is
a consequence of weak crystallinity of the sample.
;
