# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_ANE_230
_database_code_depnum_ccdc_archive 'CCDC 1862122'
_audit_update_record             
;
2018-08-15 deposited with the CCDC.
2018-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Tris-(2-(4-trifluoromethylphenyl)-amido-4,6-di-tert-butylphenoxide)molybdenum(VI) chloroform solvate acetonitrile solvate'
_chemical_name_common            
;
(CF3ap)3Mo . 2.5(CHCl3) . CH3CN
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C63 H72 F9 N3 O3 Mo, 2.5(C H Cl3), C2 H3 N'
_chemical_formula_sum            'C67.50 H77.50 Cl7.50 F9 Mo N4 O3'
_chemical_formula_weight         1525.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.1451(7)
_cell_length_b                   15.0385(10)
_cell_length_c                   20.0036(9)
_cell_angle_alpha                94.129(2)
_cell_angle_beta                 100.295(2)
_cell_angle_gamma                117.9600(10)
_cell_volume                     3638.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9792
_cell_measurement_theta_min      2.354
_cell_measurement_theta_max      26.685

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             1570
_exptl_transmission_factor_min   0.671600
_exptl_transmission_factor_max   0.745700
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.525
_shelx_estimated_absorpt_T_min   0.862
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.671600
_exptl_absorpt_correction_T_max  0.745700
_exptl_absorpt_process_details   
;
L. Krause, R. Herbst-Irmer, G. M. Sheldrick & D. Stalke. J. Appl.
Cryst., 2015, 48, 3.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_recrystallization_method 
'Crystals were deposited from a solution of the material dissolvedin chloroform layered with acetonitrile.'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa X8-APEX-II'
_diffrn_measurement_method       'combination of ω and φ-scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            103484
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.558
_diffrn_reflns_theta_max         28.365
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18038
_reflns_number_gt                13295
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX-3 (Bruker, 2015)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2015)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2015)'
_computing_structure_solution    'SHELXT-2014/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker XP (Bruker, 2015)'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'
_refine_special_details          
;
Disorder in one of the chloroform molecules was addressed by modeling
it with half occupancy because it was on the inversion center. The bond 
distances in this molecule were fixed at 1.74. All hydrogen atoms were 
placed in calculated positions. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0810P)²+6.7220P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     Dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18038
_refine_ls_number_parameters     851
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1655
_refine_ls_wR_factor_gt          0.1475
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo Mo 0.53736(2) 0.23662(2) 0.20206(2) 0.01334(8) Uani 1 1 d . . . . .
O1 O 0.41201(18) 0.21513(16) 0.12587(12) 0.0176(5) Uani 1 1 d . . . . .
O2 O 0.60656(17) 0.19430(16) 0.13736(11) 0.0163(4) Uani 1 1 d . . . . .
O3 O 0.45781(18) 0.09172(16) 0.21577(11) 0.0169(4) Uani 1 1 d . . . . .
N1 N 0.5768(2) 0.37967(19) 0.18685(14) 0.0152(5) Uani 1 1 d . . . . .
N2 N 0.6902(2) 0.28316(19) 0.25947(13) 0.0148(5) Uani 1 1 d . . . . .
N3 N 0.4771(2) 0.24588(19) 0.28471(13) 0.0131(5) Uani 1 1 d . . . . .
C11 C 0.4031(3) 0.2968(2) 0.11189(16) 0.0160(6) Uani 1 1 d . . . . .
C12 C 0.4941(2) 0.3914(2) 0.14659(16) 0.0148(6) Uani 1 1 d . . . . .
C13 C 0.4972(3) 0.4837(2) 0.13660(17) 0.0184(6) Uani 1 1 d . . . . .
H13 H 0.5598 0.5471 0.1594 0.022 Uiso 1 1 calc R U . . .
C14 C 0.4086(3) 0.4819(2) 0.09335(17) 0.0199(7) Uani 1 1 d . . . . .
C15 C 0.3180(3) 0.3866(3) 0.06028(18) 0.0203(7) Uani 1 1 d . . . . .
H15 H 0.2569 0.3861 0.0311 0.024 Uiso 1 1 calc R U . . .
C16 C 0.3118(3) 0.2928(2) 0.06738(17) 0.0176(6) Uani 1 1 d . . . . .
C17 C 0.2144(3) 0.1909(3) 0.02736(19) 0.0248(7) Uani 1 1 d . . . . .
C18 C 0.4063(3) 0.5800(3) 0.07985(19) 0.0238(7) Uani 1 1 d . . . . .
C21 C 0.7147(2) 0.2278(2) 0.15587(16) 0.0147(6) Uani 1 1 d . . . . .
C22 C 0.7665(2) 0.2835(2) 0.22368(16) 0.0156(6) Uani 1 1 d . . . . .
C23 C 0.8803(3) 0.3272(2) 0.24922(17) 0.0179(6) Uani 1 1 d . . . . .
H23 H 0.9146 0.3648 0.2950 0.021 Uiso 1 1 calc R U . . .
C24 C 0.9424(3) 0.3150(2) 0.20696(17) 0.0184(6) Uani 1 1 d . . . . .
C25 C 0.8879(3) 0.2537(2) 0.14151(17) 0.0190(6) Uani 1 1 d . . . . .
H25 H 0.9309 0.2429 0.1139 0.023 Uiso 1 1 calc R U . . .
C26 C 0.7747(3) 0.2075(2) 0.11433(16) 0.0160(6) Uani 1 1 d . . . . .
C27 C 0.7163(3) 0.1359(2) 0.04454(16) 0.0181(6) Uani 1 1 d . . . . .
C28 C 1.0681(3) 0.3679(3) 0.23277(18) 0.0233(7) Uani 1 1 d . . . . .
C31 C 0.4264(2) 0.0739(2) 0.27446(16) 0.0149(6) Uani 1 1 d . . . . .
C32 C 0.4367(2) 0.1597(2) 0.31573(16) 0.0144(6) Uani 1 1 d . . . . .
C33 C 0.4057(2) 0.1517(2) 0.37780(17) 0.0179(6) Uani 1 1 d . . . . .
H33 H 0.4121 0.2098 0.4047 0.021 Uiso 1 1 calc R U . . .
C34 C 0.3654(3) 0.0594(2) 0.40059(17) 0.0178(6) Uani 1 1 d . . . . .
C35 C 0.3563(3) -0.0252(2) 0.35846(17) 0.0187(6) Uani 1 1 d . . . . .
H35 H 0.3290 -0.0888 0.3743 0.022 Uiso 1 1 calc R U . . .
C36 C 0.3847(3) -0.0212(2) 0.29566(17) 0.0169(6) Uani 1 1 d . . . . .
C37 C 0.3726(3) -0.1150(2) 0.25074(18) 0.0211(7) Uani 1 1 d . . . . .
C38 C 0.3361(3) 0.0526(3) 0.47064(18) 0.0216(7) Uani 1 1 d . . . . .
C41 C 0.4772(2) 0.3347(2) 0.31614(16) 0.0147(6) Uani 1 1 d . . . . .
C42 C 0.5472(3) 0.3902(2) 0.38002(16) 0.0169(6) Uani 1 1 d . . . . .
H42 H 0.5925 0.3670 0.4051 0.020 Uiso 1 1 calc R U . . .
C43 C 0.5509(3) 0.4791(2) 0.40691(17) 0.0189(6) Uani 1 1 d . . . . .
H43 H 0.5983 0.5170 0.4507 0.023 Uiso 1 1 calc R U . . .
C44 C 0.4853(3) 0.5132(2) 0.36994(18) 0.0192(7) Uani 1 1 d . . . . .
C45 C 0.4128(3) 0.4562(2) 0.30738(18) 0.0189(6) Uani 1 1 d . . . . .
H45 H 0.3666 0.4788 0.2828 0.023 Uiso 1 1 calc R U . . .
C46 C 0.4076(2) 0.3661(2) 0.28071(17) 0.0171(6) Uani 1 1 d . . . . .
H46 H 0.3566 0.3259 0.2383 0.021 Uiso 1 1 calc R U . . .
C47 C 0.4973(3) 0.6143(3) 0.39727(19) 0.0249(7) Uani 1 1 d . . . . .
C51 C 0.7273(2) 0.3159(2) 0.33278(16) 0.0157(6) Uani 1 1 d . . . . .
C52 C 0.7989(3) 0.4183(2) 0.36235(17) 0.0183(6) Uani 1 1 d . . . . .
H52 H 0.8270 0.4678 0.3338 0.022 Uiso 1 1 calc R U . . .
C53 C 0.8290(3) 0.4477(3) 0.43330(17) 0.0204(7) Uani 1 1 d . . . . .
H53 H 0.8779 0.5175 0.4537 0.025 Uiso 1 1 calc R U . . .
C54 C 0.7876(3) 0.3753(3) 0.47460(17) 0.0201(7) Uani 1 1 d . . . . .
C55 C 0.7191(3) 0.2733(3) 0.44523(18) 0.0213(7) Uani 1 1 d . . . . .
H55 H 0.6920 0.2236 0.4738 0.026 Uiso 1 1 calc R U . . .
C56 C 0.6897(3) 0.2434(2) 0.37416(17) 0.0181(6) Uani 1 1 d . . . . .
H56 H 0.6439 0.1731 0.3540 0.022 Uiso 1 1 calc R U . . .
C57 C 0.8167(3) 0.4090(3) 0.55116(19) 0.0286(8) Uani 1 1 d . . . . .
C61 C 0.6797(2) 0.4716(2) 0.21509(17) 0.0168(6) Uani 1 1 d . . . . .
C62 C 0.6889(3) 0.5433(2) 0.26718(18) 0.0209(7) Uani 1 1 d . . . . .
H62 H 0.6265 0.5317 0.2844 0.025 Uiso 1 1 calc R U . . .
C63 C 0.7887(3) 0.6318(3) 0.29417(19) 0.0256(7) Uani 1 1 d . . . . .
H63 H 0.7951 0.6809 0.3299 0.031 Uiso 1 1 calc R U . . .
C64 C 0.8790(3) 0.6479(3) 0.2685(2) 0.0282(8) Uani 1 1 d . . . . .
C65 C 0.8707(3) 0.5773(3) 0.2164(2) 0.0272(8) Uani 1 1 d . . . . .
H65 H 0.9332 0.5893 0.1991 0.033 Uiso 1 1 calc R U . . .
C66 C 0.7700(3) 0.4882(3) 0.18930(18) 0.0211(7) Uani 1 1 d . . . . .
H66 H 0.7635 0.4393 0.1534 0.025 Uiso 1 1 calc R U . . .
C67 C 0.9880(4) 0.7418(3) 0.2985(3) 0.0467(12) Uani 1 1 d . . . . .
C171 C 0.1222(3) 0.2053(3) -0.0147(3) 0.0435(11) Uani 1 1 d . . . . .
H17A H 0.1515 0.2517 -0.0468 0.065 Uiso 1 1 calc R U . . .
H17B H 0.0623 0.1389 -0.0407 0.065 Uiso 1 1 calc R U . . .
H17C H 0.0940 0.2346 0.0167 0.065 Uiso 1 1 calc R U . . .
C172 C 0.1654(3) 0.1186(3) 0.0765(2) 0.0322(9) Uani 1 1 d . . . . .
H17D H 0.1391 0.1495 0.1082 0.048 Uiso 1 1 calc R U . . .
H17E H 0.1036 0.0536 0.0499 0.048 Uiso 1 1 calc R U . . .
H17F H 0.2220 0.1062 0.1031 0.048 Uiso 1 1 calc R U . . .
C173 C 0.2555(3) 0.1433(3) -0.0221(2) 0.0308(8) Uani 1 1 d . . . . .
H17G H 0.2869 0.1901 -0.0537 0.046 Uiso 1 1 calc R U . . .
H17H H 0.3122 0.1309 0.0043 0.046 Uiso 1 1 calc R U . . .
H17I H 0.1938 0.0784 -0.0489 0.046 Uiso 1 1 calc R U . . .
C181 C 0.3115(4) 0.5823(3) 0.1044(2) 0.0381(10) Uani 1 1 d . . . . .
H18A H 0.2419 0.5216 0.0801 0.057 Uiso 1 1 calc R U . . .
H18B H 0.3228 0.5825 0.1542 0.057 Uiso 1 1 calc R U . . .
H18C H 0.3088 0.6441 0.0947 0.057 Uiso 1 1 calc R U . . .
C182 C 0.3927(5) 0.5826(4) 0.0026(2) 0.0490(13) Uani 1 1 d . . . . .
H18D H 0.4544 0.5811 -0.0122 0.073 Uiso 1 1 calc R U . . .
H18E H 0.3232 0.5230 -0.0232 0.073 Uiso 1 1 calc R U . . .
H18F H 0.3916 0.6453 -0.0065 0.073 Uiso 1 1 calc R U . . .
C183 C 0.5119(4) 0.6760(3) 0.1194(3) 0.0450(11) Uani 1 1 d . . . . .
H18G H 0.5752 0.6774 0.1050 0.067 Uiso 1 1 calc R U . . .
H18H H 0.5072 0.7368 0.1095 0.067 Uiso 1 1 calc R U . . .
H18I H 0.5212 0.6753 0.1691 0.067 Uiso 1 1 calc R U . . .
C271 C 0.6345(3) 0.0309(2) 0.05616(19) 0.0233(7) Uani 1 1 d . . . . .
H27G H 0.5963 -0.0160 0.0117 0.035 Uiso 1 1 calc R U . . .
H27H H 0.6741 0.0043 0.0862 0.035 Uiso 1 1 calc R U . . .
H27I H 0.5805 0.0368 0.0780 0.035 Uiso 1 1 calc R U . . .
C272 C 0.6555(3) 0.1782(3) -0.00334(18) 0.0233(7) Uani 1 1 d . . . . .
H27D H 0.7088 0.2457 -0.0105 0.035 Uiso 1 1 calc R U . . .
H27E H 0.6180 0.1316 -0.0479 0.035 Uiso 1 1 calc R U . . .
H27F H 0.6010 0.1844 0.0179 0.035 Uiso 1 1 calc R U . . .
C273 C 0.7986(3) 0.1245(3) 0.00865(18) 0.0250(7) Uani 1 1 d . . . . .
H27A H 0.8517 0.1916 0.0009 0.037 Uiso 1 1 calc R U . . .
H27B H 0.8379 0.0969 0.0380 0.037 Uiso 1 1 calc R U . . .
H27C H 0.7587 0.0778 -0.0358 0.037 Uiso 1 1 calc R U . . .
C281 C 1.1218(3) 0.3412(3) 0.1809(2) 0.0324(9) Uani 1 1 d . . . . .
H28G H 1.1042 0.3624 0.1373 0.049 Uiso 1 1 calc R U . . .
H28H H 1.2019 0.3768 0.1993 0.049 Uiso 1 1 calc R U . . .
H28I H 1.0938 0.2671 0.1728 0.049 Uiso 1 1 calc R U . . .
C282 C 1.1153(3) 0.4846(3) 0.2459(2) 0.0317(9) Uani 1 1 d . . . . .
H28D H 1.0968 0.5062 0.2027 0.048 Uiso 1 1 calc R U . . .
H28E H 1.0836 0.5033 0.2804 0.048 Uiso 1 1 calc R U . . .
H28F H 1.1957 0.5185 0.2628 0.048 Uiso 1 1 calc R U . . .
C283 C 1.0968(3) 0.3341(3) 0.2999(2) 0.0315(8) Uani 1 1 d . . . . .
H28A H 1.0629 0.3507 0.3339 0.047 Uiso 1 1 calc R U . . .
H28B H 1.0689 0.2601 0.2912 0.047 Uiso 1 1 calc R U . . .
H28C H 1.1771 0.3698 0.3177 0.047 Uiso 1 1 calc R U . . .
C371 C 0.4847(3) -0.0919(3) 0.2380(2) 0.0335(9) Uani 1 1 d . . . . .
H37G H 0.5132 -0.0316 0.2158 0.050 Uiso 1 1 calc R U . . .
H37H H 0.5363 -0.0786 0.2821 0.050 Uiso 1 1 calc R U . . .
H37I H 0.4763 -0.1508 0.2078 0.050 Uiso 1 1 calc R U . . .
C372 C 0.2902(3) -0.1395(3) 0.18199(19) 0.0290(8) Uani 1 1 d . . . . .
H37D H 0.3158 -0.0797 0.1592 0.043 Uiso 1 1 calc R U . . .
H37E H 0.2841 -0.1976 0.1523 0.043 Uiso 1 1 calc R U . . .
H37F H 0.2179 -0.1568 0.1904 0.043 Uiso 1 1 calc R U . . .
C373 C 0.3309(3) -0.2091(3) 0.28517(19) 0.0281(8) Uani 1 1 d . . . . .
H37A H 0.3829 -0.1947 0.3294 0.042 Uiso 1 1 calc R U . . .
H37B H 0.2584 -0.2261 0.2932 0.042 Uiso 1 1 calc R U . . .
H37C H 0.3246 -0.2669 0.2551 0.042 Uiso 1 1 calc R U . . .
C381 C 0.2828(4) -0.0570(3) 0.4842(2) 0.0365(10) Uani 1 1 d . . . . .
H38G H 0.3326 -0.0848 0.4814 0.055 Uiso 1 1 calc R U . . .
H38H H 0.2685 -0.0574 0.5303 0.055 Uiso 1 1 calc R U . . .
H38I H 0.2132 -0.0991 0.4495 0.055 Uiso 1 1 calc R U . . .
C382 C 0.4431(3) 0.1171(3) 0.5275(2) 0.0308(8) Uani 1 1 d . . . . .
H38D H 0.4940 0.0907 0.5249 0.046 Uiso 1 1 calc R U . . .
H38E H 0.4775 0.1885 0.5209 0.046 Uiso 1 1 calc R U . . .
H38F H 0.4257 0.1133 0.5728 0.046 Uiso 1 1 calc R U . . .
C383 C 0.2576(3) 0.0945(3) 0.4752(2) 0.0297(8) Uani 1 1 d . . . . .
H38A H 0.2910 0.1649 0.4666 0.045 Uiso 1 1 calc R U . . .
H38B H 0.1880 0.0519 0.4406 0.045 Uiso 1 1 calc R U . . .
H38C H 0.2433 0.0936 0.5214 0.045 Uiso 1 1 calc R U . . .
F471 F 0.5928(2) 0.69114(17) 0.39222(16) 0.0514(7) Uani 1 1 d . . . . .
F472 F 0.4205(2) 0.63125(19) 0.36302(15) 0.0508(7) Uani 1 1 d . . . . .
F473 F 0.4964(3) 0.6250(2) 0.46271(14) 0.0606(9) Uani 1 1 d . . . . .
F571 F 0.7771(2) 0.4710(2) 0.56787(13) 0.0526(7) Uani 1 1 d . . . . .
F572 F 0.9237(2) 0.4630(3) 0.57770(13) 0.0598(9) Uani 1 1 d . . . . .
F573 F 0.7743(3) 0.3330(2) 0.58467(12) 0.0530(7) Uani 1 1 d . . . . .
F671 F 0.9802(3) 0.8199(2) 0.3229(2) 0.0924(14) Uani 1 1 d . . . . .
F672 F 1.0486(3) 0.7273(3) 0.3486(3) 0.141(2) Uani 1 1 d . . . . .
F673 F 1.0489(3) 0.7728(3) 0.2550(3) 0.121(2) Uani 1 1 d . . . . .
C5 C 1.0368(8) 0.5593(7) 0.0322(5) 0.078(4) Uani 0.5 1 d DG . P A -1
H5 H 1.1103 0.5842 0.0646 0.093 Uiso 0.5 1 calc R U P A -1
Cl51 Cl 0.9454(9) 0.4455(7) 0.0455(5) 0.158(4) Uani 0.5 1 d D . P A -1
Cl52 Cl 0.9821(3) 0.6369(3) 0.0509(3) 0.0984(13) Uani 0.5 1 d D . P A -1
Cl53 Cl 1.0501(4) 0.5589(3) -0.0549(3) 0.0629(12) Uani 0.5 1 d D . P A -1
N5 N -0.0905(5) -0.1053(4) 0.6766(3) 0.0766(15) Uani 1 1 d . . . . .
C6 C -0.1528(5) -0.0215(5) 0.7617(3) 0.0593(14) Uani 1 1 d . . . . .
H6A H -0.0887 0.0291 0.7977 0.089 Uiso 1 1 calc R U . . .
H6B H -0.2047 -0.0741 0.7830 0.089 Uiso 1 1 calc R U . . .
H6C H -0.1892 0.0125 0.7370 0.089 Uiso 1 1 calc R U . . .
C7 C -0.1180(4) -0.0675(4) 0.7149(3) 0.0517(12) Uani 1 1 d . . . . .
C8 C 0.1743(5) 0.0338(5) 0.7125(3) 0.0670(16) Uani 1 1 d . . . . .
H8 H 0.0990 0.0106 0.6830 0.080 Uiso 1 1 calc R U . . .
Cl81 Cl 0.1796(2) 0.0833(2) 0.79502(10) 0.1325(10) Uani 1 1 d . . . . .
Cl82 Cl 0.26943(13) 0.13006(12) 0.67837(9) 0.0681(4) Uani 1 1 d . . . . .
Cl83 Cl 0.19615(16) -0.07164(14) 0.71102(14) 0.1086(8) Uani 1 1 d . . . . .
C9 C -0.0476(3) -0.2186(3) 0.5463(3) 0.0384(10) Uani 1 1 d . . . . .
H9 H -0.0527 -0.2069 0.5951 0.046 Uiso 1 1 calc R U . . .
Cl91 Cl 0.00823(13) -0.10181(11) 0.51964(10) 0.0750(5) Uani 1 1 d . . . . .
Cl92 Cl 0.03854(9) -0.27290(9) 0.54488(7) 0.0458(3) Uani 1 1 d . . . . .
Cl93 Cl -0.17967(10) -0.30326(11) 0.49624(9) 0.0673(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo O2 1.989(2) . ?
Mo O3 1.997(2) . ?
Mo O1 1.999(2) . ?
Mo N2 2.015(3) . ?
Mo N1 2.015(3) . ?
Mo N3 2.015(3) . ?
O1 C11 1.335(4) . ?
O2 C21 1.334(4) . ?
O3 C31 1.329(4) . ?
N1 C12 1.387(4) . ?
N1 C61 1.434(4) . ?
N2 C22 1.396(4) . ?
N2 C51 1.431(4) . ?
N3 C32 1.392(4) . ?
N3 C41 1.433(4) . ?
C11 C16 1.405(4) . ?
C11 C12 1.409(4) . ?
C12 C13 1.399(4) . ?
C13 C14 1.377(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.404(5) . ?
C14 C18 1.534(4) . ?
C15 C16 1.390(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.529(4) . ?
C17 C172 1.524(5) . ?
C17 C173 1.525(5) . ?
C17 C171 1.534(5) . ?
C18 C181 1.522(5) . ?
C18 C183 1.527(6) . ?
C18 C182 1.529(5) . ?
C21 C26 1.401(4) . ?
C21 C22 1.408(4) . ?
C22 C23 1.397(4) . ?
C23 C24 1.383(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.399(5) . ?
C24 C28 1.532(4) . ?
C25 C26 1.390(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.526(4) . ?
C27 C271 1.524(5) . ?
C27 C272 1.539(5) . ?
C27 C273 1.539(4) . ?
C28 C283 1.524(5) . ?
C28 C281 1.524(5) . ?
C28 C282 1.538(5) . ?
C31 C36 1.399(4) . ?
C31 C32 1.413(4) . ?
C32 C33 1.384(4) . ?
C33 C34 1.379(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.414(4) . ?
C34 C38 1.528(5) . ?
C35 C36 1.383(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.537(4) . ?
C37 C373 1.526(5) . ?
C37 C372 1.529(5) . ?
C37 C371 1.530(5) . ?
C38 C383 1.524(5) . ?
C38 C381 1.526(5) . ?
C38 C382 1.540(5) . ?
C41 C46 1.390(4) . ?
C41 C42 1.389(4) . ?
C42 C43 1.379(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.384(5) . ?
C44 C47 1.499(4) . ?
C45 C46 1.383(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 F473 1.310(4) . ?
C47 F472 1.316(4) . ?
C47 F471 1.331(4) . ?
C51 C56 1.379(5) . ?
C51 C52 1.392(4) . ?
C52 C53 1.381(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.385(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.382(5) . ?
C54 C57 1.496(5) . ?
C55 C56 1.385(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 F573 1.314(5) . ?
C57 F572 1.316(4) . ?
C57 F571 1.344(5) . ?
C61 C66 1.384(4) . ?
C61 C62 1.387(5) . ?
C62 C63 1.384(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.385(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.380(5) . ?
C64 C67 1.496(5) . ?
C65 C66 1.395(5) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 F673 1.292(6) . ?
C67 F672 1.298(6) . ?
C67 F671 1.299(6) . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C173 H17G 0.9800 . ?
C173 H17H 0.9800 . ?
C173 H17I 0.9800 . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
C183 H18G 0.9800 . ?
C183 H18H 0.9800 . ?
C183 H18I 0.9800 . ?
C271 H27G 0.9800 . ?
C271 H27H 0.9800 . ?
C271 H27I 0.9800 . ?
C272 H27D 0.9800 . ?
C272 H27E 0.9800 . ?
C272 H27F 0.9800 . ?
C273 H27A 0.9800 . ?
C273 H27B 0.9800 . ?
C273 H27C 0.9800 . ?
C281 H28G 0.9800 . ?
C281 H28H 0.9800 . ?
C281 H28I 0.9800 . ?
C282 H28D 0.9800 . ?
C282 H28E 0.9800 . ?
C282 H28F 0.9800 . ?
C283 H28A 0.9800 . ?
C283 H28B 0.9800 . ?
C283 H28C 0.9800 . ?
C371 H37G 0.9800 . ?
C371 H37H 0.9800 . ?
C371 H37I 0.9800 . ?
C372 H37D 0.9800 . ?
C372 H37E 0.9800 . ?
C372 H37F 0.9800 . ?
C373 H37A 0.9800 . ?
C373 H37B 0.9800 . ?
C373 H37C 0.9800 . ?
C381 H38G 0.9800 . ?
C381 H38H 0.9800 . ?
C381 H38I 0.9800 . ?
C382 H38D 0.9800 . ?
C382 H38E 0.9800 . ?
C382 H38F 0.9800 . ?
C383 H38A 0.9800 . ?
C383 H38B 0.9800 . ?
C383 H38C 0.9800 . ?
C5 Cl51 1.668(8) . ?
C5 Cl52 1.729(8) . ?
C5 Cl53 1.785(8) . ?
C5 H5 1.0000 . ?
N5 C7 1.146(7) . ?
C6 C7 1.411(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 Cl82 1.737(6) . ?
C8 Cl81 1.734(6) . ?
C8 Cl83 1.752(7) . ?
C8 H8 1.0000 . ?
C9 Cl91 1.726(4) . ?
C9 Cl93 1.741(4) . ?
C9 Cl92 1.759(4) . ?
C9 H9 1.0000 . ?

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
O2 Mo O3 88.62(9) . . ?
O2 Mo O1 92.61(9) . . ?
O3 Mo O1 92.19(9) . . ?
O2 Mo N2 76.66(9) . . ?
O3 Mo N2 101.09(10) . . ?
O1 Mo N2 162.59(10) . . ?
O2 Mo N1 102.69(10) . . ?
O3 Mo N1 164.25(9) . . ?
O1 Mo N1 76.56(10) . . ?
N2 Mo N1 92.27(10) . . ?
O2 Mo N3 160.50(10) . . ?
O3 Mo N3 76.45(9) . . ?
O1 Mo N3 100.31(10) . . ?
N2 Mo N3 93.76(10) . . ?
N1 Mo N3 94.52(10) . . ?
C11 O1 Mo 118.14(19) . . ?
C21 O2 Mo 118.74(19) . . ?
C31 O3 Mo 118.30(18) . . ?
C12 N1 C61 116.1(2) . . ?
C12 N1 Mo 116.6(2) . . ?
C61 N1 Mo 127.3(2) . . ?
C22 N2 C51 117.5(2) . . ?
C22 N2 Mo 116.3(2) . . ?
C51 N2 Mo 126.24(19) . . ?
C32 N3 C41 117.4(2) . . ?
C32 N3 Mo 116.75(19) . . ?
C41 N3 Mo 125.7(2) . . ?
O1 C11 C16 124.8(3) . . ?
O1 C11 C12 114.6(3) . . ?
C16 C11 C12 120.6(3) . . ?
N1 C12 C13 126.8(3) . . ?
N1 C12 C11 112.1(3) . . ?
C13 C12 C11 121.1(3) . . ?
C14 C13 C12 119.4(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 118.5(3) . . ?
C13 C14 C18 122.2(3) . . ?
C15 C14 C18 119.3(3) . . ?
C16 C15 C14 124.4(3) . . ?
C16 C15 H15 117.8 . . ?
C14 C15 H15 117.8 . . ?
C15 C16 C11 116.0(3) . . ?
C15 C16 C17 122.8(3) . . ?
C11 C16 C17 121.1(3) . . ?
C172 C17 C173 109.8(3) . . ?
C172 C17 C16 110.7(3) . . ?
C173 C17 C16 108.3(3) . . ?
C172 C17 C171 107.7(3) . . ?
C173 C17 C171 108.7(3) . . ?
C16 C17 C171 111.7(3) . . ?
C181 C18 C183 107.0(3) . . ?
C181 C18 C182 110.7(4) . . ?
C183 C18 C182 108.8(4) . . ?
C181 C18 C14 109.4(3) . . ?
C183 C18 C14 112.0(3) . . ?
C182 C18 C14 109.0(3) . . ?
O2 C21 C26 124.7(3) . . ?
O2 C21 C22 114.5(3) . . ?
C26 C21 C22 120.7(3) . . ?
N2 C22 C23 127.2(3) . . ?
N2 C22 C21 111.7(3) . . ?
C23 C22 C21 121.0(3) . . ?
C24 C23 C22 119.1(3) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 118.7(3) . . ?
C23 C24 C28 119.6(3) . . ?
C25 C24 C28 121.7(3) . . ?
C26 C25 C24 124.2(3) . . ?
C26 C25 H25 117.9 . . ?
C24 C25 H25 117.9 . . ?
C25 C26 C21 116.1(3) . . ?
C25 C26 C27 123.2(3) . . ?
C21 C26 C27 120.7(3) . . ?
C271 C27 C26 108.6(3) . . ?
C271 C27 C272 110.1(3) . . ?
C26 C27 C272 110.1(3) . . ?
C271 C27 C273 108.7(3) . . ?
C26 C27 C273 111.4(3) . . ?
C272 C27 C273 107.9(3) . . ?
C283 C28 C281 108.3(3) . . ?
C283 C28 C24 109.0(3) . . ?
C281 C28 C24 112.2(3) . . ?
C283 C28 C282 109.5(3) . . ?
C281 C28 C282 108.4(3) . . ?
C24 C28 C282 109.4(3) . . ?
O3 C31 C36 124.7(3) . . ?
O3 C31 C32 114.8(3) . . ?
C36 C31 C32 120.6(3) . . ?
C33 C32 N3 127.6(3) . . ?
C33 C32 C31 120.9(3) . . ?
N3 C32 C31 111.5(3) . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 118.0(3) . . ?
C33 C34 C38 119.6(3) . . ?
C35 C34 C38 122.4(3) . . ?
C36 C35 C34 124.0(3) . . ?
C36 C35 H35 118.0 . . ?
C34 C35 H35 118.0 . . ?
C35 C36 C31 116.6(3) . . ?
C35 C36 C37 122.7(3) . . ?
C31 C36 C37 120.8(3) . . ?
C373 C37 C372 108.4(3) . . ?
C373 C37 C371 107.9(3) . . ?
C372 C37 C371 109.9(3) . . ?
C373 C37 C36 112.0(3) . . ?
C372 C37 C36 108.9(3) . . ?
C371 C37 C36 109.5(3) . . ?
C383 C38 C381 108.7(3) . . ?
C383 C38 C34 110.5(3) . . ?
C381 C38 C34 112.2(3) . . ?
C383 C38 C382 109.0(3) . . ?
C381 C38 C382 107.9(3) . . ?
C34 C38 C382 108.4(3) . . ?
C46 C41 C42 120.2(3) . . ?
C46 C41 N3 118.7(3) . . ?
C42 C41 N3 121.1(3) . . ?
C43 C42 C41 119.8(3) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C44 120.0(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.3(3) . . ?
C45 C44 C47 120.5(3) . . ?
C43 C44 C47 119.1(3) . . ?
C44 C45 C46 119.9(3) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C41 119.7(3) . . ?
C45 C46 H46 120.1 . . ?
C41 C46 H46 120.1 . . ?
F473 C47 F472 107.6(3) . . ?
F473 C47 F471 106.0(3) . . ?
F472 C47 F471 105.7(3) . . ?
F473 C47 C44 113.0(3) . . ?
F472 C47 C44 113.2(3) . . ?
F471 C47 C44 110.9(3) . . ?
C56 C51 C52 120.2(3) . . ?
C56 C51 N2 118.3(3) . . ?
C52 C51 N2 121.5(3) . . ?
C53 C52 C51 119.8(3) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C52 C53 C54 119.8(3) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C55 C54 C53 120.3(3) . . ?
C55 C54 C57 120.6(3) . . ?
C53 C54 C57 119.2(3) . . ?
C54 C55 C56 120.0(3) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C51 C56 C55 119.8(3) . . ?
C51 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
F573 C57 F572 108.9(3) . . ?
F573 C57 F571 105.1(3) . . ?
F572 C57 F571 104.9(3) . . ?
F573 C57 C54 113.3(3) . . ?
F572 C57 C54 113.0(3) . . ?
F571 C57 C54 111.1(3) . . ?
C66 C61 C62 120.3(3) . . ?
C66 C61 N1 119.0(3) . . ?
C62 C61 N1 120.8(3) . . ?
C63 C62 C61 120.3(3) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C64 C63 C62 119.2(3) . . ?
C64 C63 H63 120.4 . . ?
C62 C63 H63 120.4 . . ?
C65 C64 C63 121.0(3) . . ?
C65 C64 C67 119.3(4) . . ?
C63 C64 C67 119.7(4) . . ?
C64 C65 C66 119.7(3) . . ?
C64 C65 H65 120.2 . . ?
C66 C65 H65 120.2 . . ?
C61 C66 C65 119.5(3) . . ?
C61 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
F673 C67 F672 103.9(5) . . ?
F673 C67 F671 105.8(4) . . ?
F672 C67 F671 106.4(5) . . ?
F673 C67 C64 113.5(4) . . ?
F672 C67 C64 112.6(4) . . ?
F671 C67 C64 113.8(4) . . ?
C17 C171 H17A 109.5 . . ?
C17 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C17 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C17 C172 H17D 109.5 . . ?
C17 C172 H17E 109.5 . . ?
H17D C172 H17E 109.5 . . ?
C17 C172 H17F 109.5 . . ?
H17D C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
C17 C173 H17G 109.5 . . ?
C17 C173 H17H 109.5 . . ?
H17G C173 H17H 109.5 . . ?
C17 C173 H17I 109.5 . . ?
H17G C173 H17I 109.5 . . ?
H17H C173 H17I 109.5 . . ?
C18 C181 H18A 109.5 . . ?
C18 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C18 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C18 C182 H18D 109.5 . . ?
C18 C182 H18E 109.5 . . ?
H18D C182 H18E 109.5 . . ?
C18 C182 H18F 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
C18 C183 H18G 109.5 . . ?
C18 C183 H18H 109.5 . . ?
H18G C183 H18H 109.5 . . ?
C18 C183 H18I 109.5 . . ?
H18G C183 H18I 109.5 . . ?
H18H C183 H18I 109.5 . . ?
C27 C271 H27G 109.5 . . ?
C27 C271 H27H 109.5 . . ?
H27G C271 H27H 109.5 . . ?
C27 C271 H27I 109.5 . . ?
H27G C271 H27I 109.5 . . ?
H27H C271 H27I 109.5 . . ?
C27 C272 H27D 109.5 . . ?
C27 C272 H27E 109.5 . . ?
H27D C272 H27E 109.5 . . ?
C27 C272 H27F 109.5 . . ?
H27D C272 H27F 109.5 . . ?
H27E C272 H27F 109.5 . . ?
C27 C273 H27A 109.5 . . ?
C27 C273 H27B 109.5 . . ?
H27A C273 H27B 109.5 . . ?
C27 C273 H27C 109.5 . . ?
H27A C273 H27C 109.5 . . ?
H27B C273 H27C 109.5 . . ?
C28 C281 H28G 109.5 . . ?
C28 C281 H28H 109.5 . . ?
H28G C281 H28H 109.5 . . ?
C28 C281 H28I 109.5 . . ?
H28G C281 H28I 109.5 . . ?
H28H C281 H28I 109.5 . . ?
C28 C282 H28D 109.5 . . ?
C28 C282 H28E 109.5 . . ?
H28D C282 H28E 109.5 . . ?
C28 C282 H28F 109.5 . . ?
H28D C282 H28F 109.5 . . ?
H28E C282 H28F 109.5 . . ?
C28 C283 H28A 109.5 . . ?
C28 C283 H28B 109.5 . . ?
H28A C283 H28B 109.5 . . ?
C28 C283 H28C 109.5 . . ?
H28A C283 H28C 109.5 . . ?
H28B C283 H28C 109.5 . . ?
C37 C371 H37G 109.5 . . ?
C37 C371 H37H 109.5 . . ?
H37G C371 H37H 109.5 . . ?
C37 C371 H37I 109.5 . . ?
H37G C371 H37I 109.5 . . ?
H37H C371 H37I 109.5 . . ?
C37 C372 H37D 109.5 . . ?
C37 C372 H37E 109.5 . . ?
H37D C372 H37E 109.5 . . ?
C37 C372 H37F 109.5 . . ?
H37D C372 H37F 109.5 . . ?
H37E C372 H37F 109.5 . . ?
C37 C373 H37A 109.5 . . ?
C37 C373 H37B 109.5 . . ?
H37A C373 H37B 109.5 . . ?
C37 C373 H37C 109.5 . . ?
H37A C373 H37C 109.5 . . ?
H37B C373 H37C 109.5 . . ?
C38 C381 H38G 109.5 . . ?
C38 C381 H38H 109.5 . . ?
H38G C381 H38H 109.5 . . ?
C38 C381 H38I 109.5 . . ?
H38G C381 H38I 109.5 . . ?
H38H C381 H38I 109.5 . . ?
C38 C382 H38D 109.5 . . ?
C38 C382 H38E 109.5 . . ?
H38D C382 H38E 109.5 . . ?
C38 C382 H38F 109.5 . . ?
H38D C382 H38F 109.5 . . ?
H38E C382 H38F 109.5 . . ?
C38 C383 H38A 109.5 . . ?
C38 C383 H38B 109.5 . . ?
H38A C383 H38B 109.5 . . ?
C38 C383 H38C 109.5 . . ?
H38A C383 H38C 109.5 . . ?
H38B C383 H38C 109.5 . . ?
Cl51 C5 Cl52 103.3(6) . . ?
Cl51 C5 Cl53 113.3(6) . . ?
Cl52 C5 Cl53 109.2(5) . . ?
Cl51 C5 H5 110.3 . . ?
Cl52 C5 H5 110.3 . . ?
Cl53 C5 H5 110.3 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N5 C7 C6 179.5(7) . . ?
Cl82 C8 Cl81 109.2(3) . . ?
Cl82 C8 Cl83 111.1(4) . . ?
Cl81 C8 Cl83 112.4(4) . . ?
Cl82 C8 H8 108.0 . . ?
Cl81 C8 H8 108.0 . . ?
Cl83 C8 H8 108.0 . . ?
Cl91 C9 Cl93 112.0(3) . . ?
Cl91 C9 Cl92 110.5(2) . . ?
Cl93 C9 Cl92 110.0(2) . . ?
Cl91 C9 H9 108.1 . . ?
Cl93 C9 H9 108.1 . . ?
Cl92 C9 H9 108.1 . . ?

_refine_diff_density_max         1.677
_refine_diff_density_min         -1.580
_refine_diff_density_rms         0.111

####################################################################### 
# 
# 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_moac3
_database_code_depnum_ccdc_archive 'CCDC 1862125'
_audit_update_record             
;
2018-08-15 deposited with the CCDC.
2018-10-16 downloaded from the CCDC.
;

_vrf_PLAT331_moac3               
;
RESPONSE: C51 and C56 belong to a solvent toluene, which is held
loosely in the lattice, lowering the accuracy of observed bond lengths.  
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

_chemical_name_systematic        
'μ-oxo-bis(oxo-(2-(phenylamido)-4,6-di-tert-butylphenoxo)- (2-(phenylamino)-4,6-di-tert-butylphenoxo)molybdenum(VI))deuterotoluene solvate'
_chemical_name_common            '/m(O)-(Mo(O)(Hap)(HapH))₂ . C7D8'
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H102 Mo2 N4 O7, C7 D8'
_chemical_formula_sum            'C87 H102 D8 Mo2 N4 O7'
_chemical_formula_weight         1523.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.4155(8)
_cell_length_b                   23.0354(11)
_cell_length_c                   22.6673(11)
_cell_angle_alpha                90
_cell_angle_beta                 109.0155(15)
_cell_angle_gamma                90
_cell_volume                     8103.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9321
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      28.08

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             3200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.381
_exptl_crystal_size_mid          0.292
_exptl_crystal_size_min          0.164
_exptl_absorpt_coefficient_mu    0.364
_shelx_estimated_absorpt_T_min   0.874
_shelx_estimated_absorpt_T_max   0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6881
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
L. Krause, R. Herbst-Irmer, G. M. Sheldrick & D. Stalke. J. Appl.
Cryst., 2015, 48, 3.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_recrystallization_method 
'The ligand HapH₂ was reacted with MoO₂(acac)₂ in Toluene-d₈. Toluene was removed in vacuo and the residue was dissolved in hexanes. Crystals deposited on standing 3 months at room temperature.'

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa X8-APEX-II'
_diffrn_measurement_method       'combination of ω and φ-scans '
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            154868
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.298
_diffrn_reflns_theta_max         28.149
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19803
_reflns_number_gt                16394
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX-3 (Bruker, 2015)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2015)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2015)'
_computing_structure_solution    'SHELXT-2014/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker XP (Bruker, 2015)'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'
_refine_special_details          
;
Hydrogen atoms were found and refined for the metal complex and 
placed in calculated positions for Toluene-d8.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²+7.0062P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19803
_refine_ls_number_parameters     1310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0808
_refine_ls_wR_factor_gt          0.0730
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.14201(2) 0.92095(2) 0.60322(2) 0.01831(4) Uani 1 1 d . . . . .
Mo2 Mo 0.35786(2) 0.90197(2) 0.58678(2) 0.01907(4) Uani 1 1 d . . . . .
O O 0.25375(8) 0.90362(6) 0.60256(6) 0.0233(3) Uani 1 1 d . . . . .
O2 O 0.19427(8) 0.96076(5) 0.68351(6) 0.0211(3) Uani 1 1 d . . . . .
O1 O 0.13275(8) 0.85068(5) 0.65505(6) 0.0213(3) Uani 1 1 d . . . . .
O4 O 0.32794(8) 0.82535(5) 0.54725(6) 0.0218(3) Uani 1 1 d . . . . .
O3 O 0.42359(8) 0.85376(5) 0.66202(6) 0.0214(3) Uani 1 1 d . . . . .
O10 O 0.10850(9) 0.97103(5) 0.54600(6) 0.0237(3) Uani 1 1 d . . . . .
O20 O 0.34229(9) 0.95402(6) 0.53119(6) 0.0251(3) Uani 1 1 d . . . . .
N2 N 0.02812(10) 0.95308(7) 0.63346(7) 0.0196(3) Uani 1 1 d . . . . .
N1 N 0.07508(9) 0.86112(6) 0.54031(7) 0.0189(3) Uani 1 1 d . . . . .
N4 N 0.47285(10) 0.87465(7) 0.55146(8) 0.0217(3) Uani 1 1 d . . . . .
N3 N 0.42692(10) 0.95985(6) 0.65117(7) 0.0202(3) Uani 1 1 d . . . . .
C21 C 0.15048(11) 0.96662(7) 0.72439(8) 0.0195(3) Uani 1 1 d . . . . .
C22 C 0.06142(12) 0.96186(8) 0.70055(8) 0.0204(3) Uani 1 1 d . . . . .
C23 C 0.01039(12) 0.96747(8) 0.73764(9) 0.0222(4) Uani 1 1 d . . . . .
C24 C 0.04793(12) 0.97797(8) 0.80092(9) 0.0225(4) Uani 1 1 d . . . . .
C25 C 0.13722(12) 0.98257(8) 0.82443(9) 0.0221(4) Uani 1 1 d . . . . .
C26 C 0.19106(11) 0.97700(8) 0.78800(8) 0.0202(3) Uani 1 1 d . . . . .
C27 C 0.28915(12) 0.98063(8) 0.81538(9) 0.0241(4) Uani 1 1 d . . . . .
C28 C -0.00961(13) 0.98167(9) 0.84207(9) 0.0262(4) Uani 1 1 d . . . . .
C11 C 0.09330(11) 0.80333(8) 0.62718(8) 0.0201(3) Uani 1 1 d . . . . .
C12 C 0.06051(11) 0.80733(8) 0.56166(8) 0.0190(3) Uani 1 1 d . . . . .
C13 C 0.01887(12) 0.76044(8) 0.52511(9) 0.0212(4) Uani 1 1 d . . . . .
C14 C 0.00756(12) 0.71015(8) 0.55418(9) 0.0228(4) Uani 1 1 d . . . . .
C15 C 0.03814(12) 0.70806(8) 0.61991(9) 0.0240(4) Uani 1 1 d . . . . .
C16 C 0.08140(12) 0.75249(8) 0.65793(9) 0.0224(4) Uani 1 1 d . . . . .
C17 C 0.11860(13) 0.74670(9) 0.72906(9) 0.0280(4) Uani 1 1 d . . . . .
C18 C -0.03936(13) 0.65758(8) 0.51721(10) 0.0281(4) Uani 1 1 d . . . . .
H18F H -0.0838(17) 0.6299(12) 0.4271(12) 0.046(7) Uiso 1 1 d . . . . .
C41 C 0.39046(11) 0.78787(8) 0.54553(8) 0.0204(3) Uani 1 1 d . . . . .
C42 C 0.46847(12) 0.81166(8) 0.54605(8) 0.0221(4) Uani 1 1 d . . . . .
C43 C 0.53545(12) 0.77791(8) 0.54188(9) 0.0235(4) Uani 1 1 d . . . . .
C44 C 0.52696(12) 0.71812(8) 0.53895(8) 0.0225(4) Uani 1 1 d . . . . .
C45 C 0.44934(12) 0.69447(8) 0.54027(8) 0.0223(4) Uani 1 1 d . . . . .
C46 C 0.37954(11) 0.72765(8) 0.54360(8) 0.0208(4) Uani 1 1 d . . . . .
C47 C 0.29617(12) 0.70000(8) 0.54630(9) 0.0230(4) Uani 1 1 d . . . . .
C48 C 0.60301(13) 0.68113(9) 0.53601(9) 0.0267(4) Uani 1 1 d . . . . .
C31 C 0.47617(11) 0.87907(8) 0.71270(8) 0.0207(3) Uani 1 1 d . . . . .
C32 C 0.47978(11) 0.93963(8) 0.70815(8) 0.0201(3) Uani 1 1 d . . . . .
C33 C 0.53350(12) 0.97265(8) 0.75743(9) 0.0219(4) Uani 1 1 d . . . . .
C34 C 0.58448(11) 0.94472(8) 0.81012(8) 0.0220(4) Uani 1 1 d . . . . .
C35 C 0.57940(12) 0.88385(8) 0.81352(9) 0.0228(4) Uani 1 1 d . . . . .
C36 C 0.52648(11) 0.84941(8) 0.76657(8) 0.0215(4) Uani 1 1 d . . . . .
C37 C 0.51937(12) 0.78364(8) 0.77268(9) 0.0243(4) Uani 1 1 d . . . . .
C38 C 0.64683(12) 0.97731(9) 0.86528(9) 0.0260(4) Uani 1 1 d . . . . .
C201 C -0.05403(11) 0.92345(8) 0.60885(8) 0.0210(4) Uani 1 1 d . . . . .
C202 C -0.11782(13) 0.94898(9) 0.56016(9) 0.0252(4) Uani 1 1 d . . . . .
C203 C -0.19509(13) 0.92032(10) 0.53400(10) 0.0311(4) Uani 1 1 d . . . . .
C204 C -0.20828(13) 0.86662(10) 0.55574(10) 0.0335(5) Uani 1 1 d . . . . .
C205 C -0.14458(13) 0.84170(9) 0.60502(10) 0.0304(4) Uani 1 1 d . . . . .
C206 C -0.06721(13) 0.87041(9) 0.63239(9) 0.0254(4) Uani 1 1 d . . . . .
C271 C 0.32108(14) 1.03268(10) 0.78686(11) 0.0326(5) Uani 1 1 d . . . . .
C272 C 0.31938(14) 0.98858(10) 0.88612(10) 0.0296(4) Uani 1 1 d . . . . .
C273 C 0.32925(14) 0.92450(10) 0.80091(10) 0.0303(4) Uani 1 1 d . . . . .
C281 C -0.07889(16) 1.02803(11) 0.81616(12) 0.0370(5) Uani 1 1 d . . . . .
C282 C 0.04066(15) 0.99666(11) 0.90938(10) 0.0328(5) Uani 1 1 d . . . . .
C283 C -0.05265(16) 0.92266(11) 0.84094(12) 0.0369(5) Uani 1 1 d . . . . .
C101 C 0.03437(12) 0.87320(7) 0.47545(8) 0.0213(4) Uani 1 1 d . . . . .
C102 C -0.05461(14) 0.87264(9) 0.44960(10) 0.0305(4) Uani 1 1 d . . . . .
C103 C -0.09281(17) 0.88595(10) 0.38702(10) 0.0394(5) Uani 1 1 d . . . . .
C104 C -0.04337(18) 0.89890(9) 0.35041(10) 0.0387(5) Uani 1 1 d . . . . .
C105 C 0.04457(19) 0.89952(10) 0.37610(10) 0.0391(5) Uani 1 1 d . . . . .
C106 C 0.08422(15) 0.88687(9) 0.43882(9) 0.0288(4) Uani 1 1 d . . . . .
C171 C 0.21682(15) 0.75138(12) 0.74857(11) 0.0393(5) Uani 1 1 d . . . . .
C172 C 0.0956(2) 0.68828(11) 0.75119(12) 0.0453(6) Uani 1 1 d . . . . .
C173 C 0.08490(17) 0.79429(11) 0.76204(11) 0.0361(5) Uani 1 1 d . . . . .
C181 C -0.12608(16) 0.65181(12) 0.52793(15) 0.0422(6) Uani 1 1 d . . . . .
C182 C -0.05492(18) 0.66413(11) 0.44755(11) 0.0407(6) Uani 1 1 d . . . . .
C183 C 0.01365(16) 0.60247(10) 0.53911(12) 0.0365(5) Uani 1 1 d . . . . .
C401 C 0.55657(11) 0.89934(8) 0.58359(9) 0.0221(4) Uani 1 1 d . . . . .
C402 C 0.60583(12) 0.87803(9) 0.64142(9) 0.0250(4) Uani 1 1 d . . . . .
C403 C 0.68255(13) 0.90494(10) 0.67390(10) 0.0293(4) Uani 1 1 d . . . . .
C404 C 0.71078(13) 0.95227(10) 0.64878(10) 0.0322(5) Uani 1 1 d . . . . .
C405 C 0.66321(13) 0.97208(9) 0.59034(10) 0.0295(4) Uani 1 1 d . . . . .
C406 C 0.58596(13) 0.94569(9) 0.55747(10) 0.0256(4) Uani 1 1 d . . . . .
C471 C 0.30105(14) 0.63396(9) 0.54818(12) 0.0320(4) Uani 1 1 d . . . . .
C472 C 0.27737(14) 0.71973(10) 0.60511(10) 0.0308(4) Uani 1 1 d . . . . .
C473 C 0.22109(13) 0.71765(10) 0.48854(10) 0.0302(4) Uani 1 1 d . . . . .
C481 C 0.68070(15) 0.69331(12) 0.59387(12) 0.0411(6) Uani 1 1 d . . . . .
C482 C 0.62495(17) 0.69698(12) 0.47740(12) 0.0396(5) Uani 1 1 d . . . . .
C483 C 0.58341(16) 0.61670(10) 0.53419(14) 0.0391(5) Uani 1 1 d . . . . .
C301 C 0.43016(12) 1.02009(8) 0.63689(8) 0.0209(4) Uani 1 1 d . . . . .
C302 C 0.50688(13) 1.04543(9) 0.63741(10) 0.0278(4) Uani 1 1 d . . . . .
C303 C 0.50723(16) 1.10316(10) 0.62028(11) 0.0349(5) Uani 1 1 d . . . . .
C304 C 0.43254(16) 1.13506(9) 0.60343(10) 0.0356(5) Uani 1 1 d . . . . .
C305 C 0.35679(15) 1.10994(9) 0.60405(9) 0.0312(5) Uani 1 1 d . . . . .
C306 C 0.35495(13) 1.05232(8) 0.62057(9) 0.0245(4) Uani 1 1 d . . . . .
C371 C 0.58060(15) 0.76119(9) 0.83479(10) 0.0320(5) Uani 1 1 d . . . . .
C372 C 0.42738(14) 0.76939(10) 0.76970(10) 0.0304(4) Uani 1 1 d . . . . .
C373 C 0.54125(15) 0.75162(9) 0.72052(10) 0.0308(4) Uani 1 1 d . . . . .
C381 C 0.62114(17) 0.96794(11) 0.92364(10) 0.0355(5) Uani 1 1 d . . . . .
C382 C 0.73778(14) 0.95395(12) 0.87691(12) 0.0381(5) Uani 1 1 d . . . . .
C383 C 0.64731(18) 1.04212(10) 0.85272(12) 0.0394(5) Uani 1 1 d . . . . .
C51 C 0.6762(2) 1.22282(15) 0.67634(18) 0.0669(9) Uani 1 1 d . . . . .
C52 C 0.6826(2) 1.20663(16) 0.62197(15) 0.0649(9) Uani 1 1 d . . . . .
D52 D 0.6613 1.2317 0.5870 0.078 Uiso 1 1 calc R U . . .
C53 C 0.7189(2) 1.15535(18) 0.61476(17) 0.0685(9) Uani 1 1 d . . . . .
D53 D 0.7239 1.1454 0.5754 0.082 Uiso 1 1 calc R U . . .
C54 C 0.7481(2) 1.11811(16) 0.6638(2) 0.0807(11) Uani 1 1 d . . . . .
D54 D 0.7733 1.0820 0.6590 0.097 Uiso 1 1 calc R U . . .
C55 C 0.7406(2) 1.1334(2) 0.7198(2) 0.0894(13) Uani 1 1 d . . . . .
D55 D 0.7601 1.1079 0.7546 0.107 Uiso 1 1 calc R U . . .
C56 C 0.7043(2) 1.1863(2) 0.72570(16) 0.0821(11) Uani 1 1 d . . . . .
D56 D 0.6991 1.1972 0.7647 0.098 Uiso 1 1 calc R U . . .
C57 C 0.6378(4) 1.2799(2) 0.6833(4) 0.174(3) Uani 1 1 d . . . . .
D57A D 0.6634 1.3104 0.6648 0.261 Uiso 1 1 calc R U . . .
D57B D 0.6493 1.2882 0.7276 0.261 Uiso 1 1 calc R U . . .
D57C D 0.5754 1.2787 0.6619 0.261 Uiso 1 1 calc R U . . .
H45 H 0.4436(12) 0.6543(9) 0.5402(9) 0.017(5) Uiso 1 1 d . . . . .
H402 H 0.5880(13) 0.8464(10) 0.6587(10) 0.023(5) Uiso 1 1 d . . . . .
H27F H 0.3794(16) 0.9888(10) 0.9005(11) 0.033(6) Uiso 1 1 d . . . . .
H27E H 0.2972(14) 1.0232(10) 0.8981(10) 0.028(6) Uiso 1 1 d . . . . .
H35 H 0.6128(13) 0.8653(9) 0.8486(10) 0.022(5) Uiso 1 1 d . . . . .
H27D H 0.2999(14) 0.9576(10) 0.9063(10) 0.027(6) Uiso 1 1 d . . . . .
H25 H 0.1623(13) 0.9895(9) 0.8664(10) 0.021(5) Uiso 1 1 d . . . . .
H37H H 0.6010(16) 0.7594(10) 0.7219(11) 0.033(6) Uiso 1 1 d . . . . .
H15 H 0.0285(13) 0.6737(9) 0.6381(9) 0.020(5) Uiso 1 1 d . . . . .
H13 H 0.0014(13) 0.7642(9) 0.4822(10) 0.021(5) Uiso 1 1 d . . . . .
H306 H 0.3037(14) 1.0347(9) 0.6206(9) 0.021(5) Uiso 1 1 d . . . . .
H47D H 0.2244(14) 0.7009(9) 0.6070(10) 0.026(6) Uiso 1 1 d . . . . .
H28E H 0.0843(15) 0.9683(10) 0.9286(11) 0.031(6) Uiso 1 1 d . . . . .
H43 H 0.5883(14) 0.7966(9) 0.5427(10) 0.027(6) Uiso 1 1 d . . . . .
H37B H 0.6405(15) 0.7681(10) 0.8389(10) 0.030(6) Uiso 1 1 d . . . . .
H27B H 0.3069(15) 1.0294(10) 0.7419(12) 0.036(6) Uiso 1 1 d . . . . .
H106 H 0.1399(14) 0.8876(9) 0.4554(10) 0.022(5) Uiso 1 1 d . . . . .
H28D H 0.0016(15) 0.9972(10) 0.9347(11) 0.033(6) Uiso 1 1 d . . . . .
H404 H 0.7624(15) 0.9698(10) 0.6707(11) 0.034(6) Uiso 1 1 d . . . . .
H37G H 0.5037(15) 0.7632(10) 0.6794(11) 0.033(6) Uiso 1 1 d . . . . .
H47B H 0.3472(17) 0.6215(11) 0.5851(12) 0.041(7) Uiso 1 1 d . . . . .
H202 H -0.1080(14) 0.9837(10) 0.5467(10) 0.028(6) Uiso 1 1 d . . . . .
H28B H -0.1151(15) 1.0309(10) 0.8419(11) 0.036(6) Uiso 1 1 d . . . . .
H47H H 0.1672(16) 0.6999(10) 0.4895(11) 0.036(6) Uiso 1 1 d . . . . .
H23 H -0.0504(14) 0.9636(9) 0.7191(10) 0.026(5) Uiso 1 1 d . . . . .
H305 H 0.3074(15) 1.1300(10) 0.5940(10) 0.029(6) Uiso 1 1 d . . . . .
H33 H 0.5331(14) 1.0127(10) 0.7538(10) 0.028(6) Uiso 1 1 d . . . . .
H27H H 0.3900(17) 0.9268(11) 0.8189(11) 0.038(7) Uiso 1 1 d . . . . .
H37A H 0.5749(15) 0.7197(11) 0.8372(11) 0.039(7) Uiso 1 1 d . . . . .
H27A H 0.3838(17) 1.0354(11) 0.8048(11) 0.040(7) Uiso 1 1 d . . . . .
H47A H 0.2476(15) 0.6187(10) 0.5495(10) 0.032(6) Uiso 1 1 d . . . . .
H27G H 0.3077(15) 0.8923(11) 0.8180(11) 0.035(6) Uiso 1 1 d . . . . .
H38D H 0.7774(17) 0.9733(11) 0.9117(12) 0.045(7) Uiso 1 1 d . . . . .
H28G H -0.0895(16) 0.9125(10) 0.8001(12) 0.034(6) Uiso 1 1 d . . . . .
H406 H 0.5559(15) 0.9591(10) 0.5200(11) 0.036(6) Uiso 1 1 d . . . . .
H37E H 0.4135(14) 0.7864(10) 0.8050(11) 0.032(6) Uiso 1 1 d . . . . .
H2 H 0.0241(13) 0.9863(10) 0.6183(10) 0.022(5) Uiso 1 1 d . . . . .
H4 H 0.4542(14) 0.8894(9) 0.5149(10) 0.023(5) Uiso 1 1 d . . . . .
H38A H 0.5671(17) 0.9827(11) 0.9172(11) 0.035(6) Uiso 1 1 d . . . . .
H18E H -0.0920(15) 0.6953(11) 0.4315(11) 0.033(6) Uiso 1 1 d . . . . .
H17A H 0.2342(17) 0.7881(12) 0.7352(13) 0.050(8) Uiso 1 1 d . . . . .
H48A H 0.7281(16) 0.6701(11) 0.5931(11) 0.037(6) Uiso 1 1 d . . . . .
H47G H 0.2139(15) 0.7597(11) 0.4862(11) 0.036(6) Uiso 1 1 d . . . . .
H302 H 0.5589(15) 1.0238(10) 0.6491(10) 0.030(6) Uiso 1 1 d . . . . .
H37D H 0.4203(15) 0.7273(11) 0.7750(11) 0.037(6) Uiso 1 1 d . . . . .
H48G H 0.5714(17) 0.6043(12) 0.5713(13) 0.049(8) Uiso 1 1 d . . . . .
H403 H 0.7134(15) 0.8902(10) 0.7125(11) 0.030(6) Uiso 1 1 d . . . . .
H37F H 0.3856(16) 0.7820(11) 0.7303(12) 0.039(7) Uiso 1 1 d . . . . .
H48I H 0.6345(16) 0.5942(11) 0.5322(11) 0.038(6) Uiso 1 1 d . . . . .
H303 H 0.5591(15) 1.1197(10) 0.6202(11) 0.034(6) Uiso 1 1 d . . . . .
H17I H 0.1017(16) 0.8318(12) 0.7525(11) 0.039(7) Uiso 1 1 d . . . . .
H17H H 0.0225(18) 0.7910(11) 0.7523(12) 0.044(7) Uiso 1 1 d . . . . .
H405 H 0.6854(15) 1.0036(11) 0.5733(11) 0.034(6) Uiso 1 1 d . . . . .
H204 H -0.2601(16) 0.8473(11) 0.5388(11) 0.038(7) Uiso 1 1 d . . . . .
H47C H 0.3102(15) 0.6190(11) 0.5124(12) 0.038(7) Uiso 1 1 d . . . . .
H28I H -0.0078(17) 0.8927(11) 0.8549(12) 0.042(7) Uiso 1 1 d . . . . .
H47I H 0.2332(15) 0.7060(10) 0.4517(12) 0.035(6) Uiso 1 1 d . . . . .
H47F H 0.2698(15) 0.7602(11) 0.6067(11) 0.035(6) Uiso 1 1 d . . . . .
H28F H 0.0692(17) 1.0340(12) 0.9134(12) 0.046(7) Uiso 1 1 d . . . . .
H37I H 0.5331(15) 0.7101(11) 0.7258(11) 0.033(6) Uiso 1 1 d . . . . .
H38F H 0.7407(15) 0.9122(11) 0.8865(12) 0.038(7) Uiso 1 1 d . . . . .
H28H H -0.0888(16) 0.9224(11) 0.8673(12) 0.041(7) Uiso 1 1 d . . . . .
H38C H 0.6614(17) 0.9871(12) 0.9597(13) 0.049(7) Uiso 1 1 d . . . . .
H18C H -0.1157(16) 0.6492(11) 0.5722(13) 0.041(7) Uiso 1 1 d . . . . .
H37C H 0.5670(15) 0.7772(11) 0.8709(12) 0.039(7) Uiso 1 1 d . . . . .
H27C H 0.2976(16) 1.0682(11) 0.7973(11) 0.039(7) Uiso 1 1 d . . . . .
H102 H -0.0882(16) 0.8636(11) 0.4751(11) 0.038(7) Uiso 1 1 d . . . . .
H17B H 0.2399(16) 0.7485(11) 0.7938(13) 0.045(7) Uiso 1 1 d . . . . .
H18I H 0.0253(17) 0.5933(11) 0.5825(13) 0.045(7) Uiso 1 1 d . . . . .
H304 H 0.4350(16) 1.1743(12) 0.5930(12) 0.045(7) Uiso 1 1 d . . . . .
H48H H 0.5340(18) 0.6072(12) 0.4977(13) 0.048(8) Uiso 1 1 d . . . . .
H17D H 0.0328(18) 0.6823(11) 0.7408(12) 0.045(7) Uiso 1 1 d . . . . .
H38B H 0.6219(16) 0.9285(12) 0.9348(11) 0.038(7) Uiso 1 1 d . . . . .
H48F H 0.6699(17) 0.6728(12) 0.4731(12) 0.045(7) Uiso 1 1 d . . . . .
H18B H -0.1564(17) 0.6185(12) 0.5091(12) 0.047(7) Uiso 1 1 d . . . . .
H104 H -0.0712(17) 0.9070(11) 0.3077(13) 0.049(8) Uiso 1 1 d . . . . .
H203 H -0.2386(16) 0.9389(11) 0.5027(12) 0.039(7) Uiso 1 1 d . . . . .
H27I H 0.3179(16) 0.9187(11) 0.7570(12) 0.039(7) Uiso 1 1 d . . . . .
H38I H 0.5919(18) 1.0604(11) 0.8448(12) 0.042(7) Uiso 1 1 d . . . . .
H18A H -0.1612(17) 0.6854(12) 0.5129(12) 0.047(7) Uiso 1 1 d . . . . .
H28A H -0.0541(16) 1.0638(12) 0.8164(11) 0.039(7) Uiso 1 1 d . . . . .
H38H H 0.6846(17) 1.0607(12) 0.8868(13) 0.046(7) Uiso 1 1 d . . . . .
H47E H 0.3227(16) 0.7054(11) 0.6420(12) 0.041(7) Uiso 1 1 d . . . . .
H18H H -0.0164(16) 0.5681(11) 0.5148(12) 0.043(7) Uiso 1 1 d . . . . .
H205 H -0.1498(16) 0.8038(11) 0.6227(12) 0.041(7) Uiso 1 1 d . . . . .
H17G H 0.1110(17) 0.7889(12) 0.8070(13) 0.051(8) Uiso 1 1 d . . . . .
H206 H -0.0264(15) 0.8551(10) 0.6642(11) 0.028(6) Uiso 1 1 d . . . . .
H48E H 0.5732(18) 0.6900(12) 0.4399(13) 0.052(8) Uiso 1 1 d . . . . .
H48B H 0.6998(17) 0.7338(13) 0.5967(12) 0.047(7) Uiso 1 1 d . . . . .
H18G H 0.0678(18) 0.6038(12) 0.5337(12) 0.048(8) Uiso 1 1 d . . . . .
H105 H 0.0780(17) 0.9069(11) 0.3531(13) 0.047(8) Uiso 1 1 d . . . . .
H38E H 0.7555(17) 0.9593(12) 0.8401(13) 0.051(8) Uiso 1 1 d . . . . .
H18D H 0.0036(17) 0.6700(11) 0.4415(12) 0.044(7) Uiso 1 1 d . . . . .
H38G H 0.6650(17) 1.0506(12) 0.8171(13) 0.048(8) Uiso 1 1 d . . . . .
H48D H 0.6439(17) 0.7374(13) 0.4780(12) 0.050(8) Uiso 1 1 d . . . . .
H17C H 0.2391(17) 0.7195(12) 0.7299(12) 0.045(7) Uiso 1 1 d . . . . .
H28C H -0.1147(17) 1.0195(11) 0.7735(13) 0.046(7) Uiso 1 1 d . . . . .
H17E H 0.1192(18) 0.6871(13) 0.7974(14) 0.059(8) Uiso 1 1 d . . . . .
H17F H 0.1200(18) 0.6559(13) 0.7345(13) 0.052(8) Uiso 1 1 d . . . . .
H48C H 0.6680(18) 0.6832(13) 0.6321(14) 0.060(9) Uiso 1 1 d . . . . .
H103 H -0.1545(19) 0.8855(12) 0.3692(13) 0.054(8) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O10 1.6884(13) . ?
Mo1 O 1.8819(13) . ?
Mo1 O2 1.9675(12) . ?
Mo1 N1 2.0297(15) . ?
Mo1 O1 2.0347(12) . ?
Mo1 N2 2.3126(15) . ?
Mo2 O20 1.6973(13) . ?
Mo2 O 1.8571(13) . ?
Mo2 O4 1.9679(13) . ?
Mo2 O3 2.0266(12) . ?
Mo2 N3 2.0285(15) . ?
Mo2 N4 2.3631(16) . ?
O2 C21 1.352(2) . ?
O1 C11 1.320(2) . ?
O4 C41 1.351(2) . ?
O3 C31 1.326(2) . ?
N2 C201 1.451(2) . ?
N2 C22 1.453(2) . ?
N2 H2 0.83(2) . ?
N1 C12 1.379(2) . ?
N1 C101 1.430(2) . ?
N4 C401 1.446(2) . ?
N4 C42 1.456(2) . ?
N4 H4 0.86(2) . ?
N3 C32 1.381(2) . ?
N3 C301 1.430(2) . ?
C21 C22 1.388(3) . ?
C21 C26 1.398(2) . ?
C22 C23 1.373(3) . ?
C23 C24 1.386(3) . ?
C23 H23 0.95(2) . ?
C24 C25 1.391(3) . ?
C24 C28 1.531(3) . ?
C25 C26 1.398(3) . ?
C25 H25 0.92(2) . ?
C26 C27 1.528(3) . ?
C27 C272 1.527(3) . ?
C27 C271 1.533(3) . ?
C27 C273 1.534(3) . ?
C28 C282 1.519(3) . ?
C28 C283 1.528(3) . ?
C28 C281 1.531(3) . ?
C11 C12 1.408(2) . ?
C11 C16 1.409(2) . ?
C12 C13 1.397(3) . ?
C13 C14 1.375(3) . ?
C13 H13 0.92(2) . ?
C14 C15 1.410(3) . ?
C14 C18 1.530(3) . ?
C15 C16 1.377(3) . ?
C15 H15 0.93(2) . ?
C16 C17 1.532(3) . ?
C17 C172 1.526(3) . ?
C17 C173 1.528(3) . ?
C17 C171 1.530(3) . ?
C18 C182 1.523(3) . ?
C18 C181 1.526(3) . ?
C18 C183 1.528(3) . ?
C41 C42 1.389(3) . ?
C41 C46 1.398(3) . ?
C42 C43 1.375(3) . ?
C43 C44 1.384(3) . ?
C43 H43 0.96(2) . ?
C44 C45 1.395(3) . ?
C44 C48 1.531(3) . ?
C45 C46 1.400(3) . ?
C45 H45 0.93(2) . ?
C46 C47 1.529(3) . ?
C47 C471 1.523(3) . ?
C47 C473 1.532(3) . ?
C47 C472 1.532(3) . ?
C48 C483 1.516(3) . ?
C48 C481 1.528(3) . ?
C48 C482 1.530(3) . ?
C31 C32 1.402(3) . ?
C31 C36 1.408(3) . ?
C32 C33 1.401(3) . ?
C33 C34 1.375(3) . ?
C33 H33 0.93(2) . ?
C34 C35 1.408(3) . ?
C34 C38 1.530(2) . ?
C35 C36 1.383(3) . ?
C35 H35 0.91(2) . ?
C36 C37 1.529(3) . ?
C37 C372 1.525(3) . ?
C37 C371 1.529(3) . ?
C37 C373 1.532(3) . ?
C38 C383 1.520(3) . ?
C38 C382 1.527(3) . ?
C38 C381 1.529(3) . ?
C201 C206 1.378(3) . ?
C201 C202 1.381(3) . ?
C202 C203 1.381(3) . ?
C202 H202 0.89(2) . ?
C203 C204 1.375(3) . ?
C203 H203 0.93(3) . ?
C204 C205 1.382(3) . ?
C204 H204 0.93(3) . ?
C205 C206 1.386(3) . ?
C205 H205 0.98(3) . ?
C206 H206 0.88(2) . ?
C271 H27B 0.97(3) . ?
C271 H27A 0.98(3) . ?
C271 H27C 0.97(3) . ?
C272 H27F 0.93(2) . ?
C272 H27E 0.95(2) . ?
C272 H27D 0.96(2) . ?
C273 H27H 0.95(3) . ?
C273 H27G 0.96(3) . ?
C273 H27I 0.96(3) . ?
C281 H28B 0.96(2) . ?
C281 H28A 0.92(3) . ?
C281 H28C 0.97(3) . ?
C282 H28E 0.96(2) . ?
C282 H28D 0.99(2) . ?
C282 H28F 0.97(3) . ?
C283 H28G 0.96(3) . ?
C283 H28I 0.98(3) . ?
C283 H28H 0.97(3) . ?
C101 C106 1.379(3) . ?
C101 C102 1.385(3) . ?
C102 C103 1.385(3) . ?
C102 H102 0.94(2) . ?
C103 C104 1.369(4) . ?
C103 H103 0.96(3) . ?
C104 C105 1.369(4) . ?
C104 H104 0.94(3) . ?
C105 C106 1.388(3) . ?
C105 H105 0.89(3) . ?
C106 H106 0.87(2) . ?
C171 H17A 0.97(3) . ?
C171 H17B 0.97(3) . ?
C171 H17C 0.98(3) . ?
C172 H17D 0.99(3) . ?
C172 H17E 0.99(3) . ?
C172 H17F 0.98(3) . ?
C173 H17I 0.95(3) . ?
C173 H17H 0.98(3) . ?
C173 H17G 0.98(3) . ?
C181 H18C 0.96(3) . ?
C181 H18B 0.94(3) . ?
C181 H18A 0.96(3) . ?
C182 H18F 0.96(3) . ?
C182 H18E 0.93(2) . ?
C182 H18D 1.02(3) . ?
C183 H18I 0.96(3) . ?
C183 H18H 1.00(3) . ?
C183 H18G 0.94(3) . ?
C401 C406 1.382(3) . ?
C401 C402 1.387(3) . ?
C402 C403 1.381(3) . ?
C402 H402 0.92(2) . ?
C403 C404 1.378(3) . ?
C403 H403 0.92(2) . ?
C404 C405 1.378(3) . ?
C404 H404 0.92(2) . ?
C405 C406 1.385(3) . ?
C405 H405 0.95(2) . ?
C406 H406 0.89(2) . ?
C471 H47B 0.97(3) . ?
C471 H47A 0.96(2) . ?
C471 H47C 0.94(3) . ?
C472 H47D 0.99(2) . ?
C472 H47F 0.94(3) . ?
C472 H47E 0.98(3) . ?
C473 H47H 0.98(2) . ?
C473 H47G 0.97(3) . ?
C473 H47I 0.96(2) . ?
C481 H48A 0.95(3) . ?
C481 H48B 0.98(3) . ?
C481 H48C 0.98(3) . ?
C482 H48F 0.95(3) . ?
C482 H48E 1.00(3) . ?
C482 H48D 0.98(3) . ?
C483 H48G 0.97(3) . ?
C483 H48I 1.00(3) . ?
C483 H48H 0.98(3) . ?
C301 C306 1.384(3) . ?
C301 C302 1.385(3) . ?
C302 C303 1.386(3) . ?
C302 H302 0.95(2) . ?
C303 C304 1.373(3) . ?
C303 H303 0.93(2) . ?
C304 C305 1.376(3) . ?
C304 H304 0.94(3) . ?
C305 C306 1.382(3) . ?
C305 H305 0.90(2) . ?
C306 H306 0.93(2) . ?
C371 H37B 0.97(2) . ?
C371 H37A 0.96(3) . ?
C371 H37C 0.99(3) . ?
C372 H37E 0.98(2) . ?
C372 H37D 0.99(3) . ?
C372 H37F 0.98(3) . ?
C373 H37H 0.99(2) . ?
C373 H37G 0.97(2) . ?
C373 H37I 0.98(2) . ?
C381 H38A 0.92(3) . ?
C381 H38C 0.97(3) . ?
C381 H38B 0.94(3) . ?
C382 H38D 0.95(3) . ?
C382 H38F 0.98(3) . ?
C382 H38E 0.98(3) . ?
C383 H38I 0.97(3) . ?
C383 H38H 0.92(3) . ?
C383 H38G 0.96(3) . ?
C51 C52 1.324(5) . ?
C51 C56 1.355(5) . ?
C51 C57 1.488(5) . ?
C52 C53 1.356(5) . ?
C52 D52 0.9500 . ?
C53 C54 1.362(5) . ?
C53 D53 0.9500 . ?
C54 C55 1.361(6) . ?
C54 D54 0.9500 . ?
C55 C56 1.381(6) . ?
C55 D55 0.9500 . ?
C56 D56 0.9500 . ?
C57 D57A 0.9800 . ?
C57 D57B 0.9800 . ?
C57 D57C 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
O10 Mo1 O 102.31(6) . . ?
O10 Mo1 O2 109.08(6) . . ?
O Mo1 O2 88.51(5) . . ?
O10 Mo1 N1 87.59(6) . . ?
O Mo1 N1 98.99(6) . . ?
O2 Mo1 N1 159.95(6) . . ?
O10 Mo1 O1 156.95(6) . . ?
O Mo1 O1 95.29(5) . . ?
O2 Mo1 O1 85.92(5) . . ?
N1 Mo1 O1 74.94(5) . . ?
O10 Mo1 N2 85.21(6) . . ?
O Mo1 N2 162.63(5) . . ?
O2 Mo1 N2 74.19(5) . . ?
N1 Mo1 N2 96.93(6) . . ?
O1 Mo1 N2 82.17(5) . . ?
O20 Mo2 O 101.72(6) . . ?
O20 Mo2 O4 109.92(6) . . ?
O Mo2 O4 89.85(5) . . ?
O20 Mo2 O3 157.21(6) . . ?
O Mo2 O3 96.90(5) . . ?
O4 Mo2 O3 82.95(5) . . ?
O20 Mo2 N3 89.05(6) . . ?
O Mo2 N3 100.46(6) . . ?
O4 Mo2 N3 156.24(6) . . ?
O3 Mo2 N3 74.65(5) . . ?
O20 Mo2 N4 83.13(6) . . ?
O Mo2 N4 163.24(6) . . ?
O4 Mo2 N4 73.46(5) . . ?
O3 Mo2 N4 82.77(5) . . ?
N3 Mo2 N4 95.62(6) . . ?
Mo2 O Mo1 165.10(8) . . ?
C21 O2 Mo1 120.77(11) . . ?
C11 O1 Mo1 119.90(11) . . ?
C41 O4 Mo2 120.45(11) . . ?
C31 O3 Mo2 120.39(11) . . ?
C201 N2 C22 116.98(14) . . ?
C201 N2 Mo1 118.38(11) . . ?
C22 N2 Mo1 106.85(11) . . ?
C201 N2 H2 109.6(15) . . ?
C22 N2 H2 104.9(15) . . ?
Mo1 N2 H2 97.7(15) . . ?
C12 N1 C101 117.33(15) . . ?
C12 N1 Mo1 118.67(12) . . ?
C101 N1 Mo1 123.70(11) . . ?
C401 N4 C42 116.57(15) . . ?
C401 N4 Mo2 117.24(11) . . ?
C42 N4 Mo2 105.72(11) . . ?
C401 N4 H4 108.3(15) . . ?
C42 N4 H4 108.7(15) . . ?
Mo2 N4 H4 98.6(14) . . ?
C32 N3 C301 118.72(15) . . ?
C32 N3 Mo2 118.99(12) . . ?
C301 N3 Mo2 121.90(12) . . ?
O2 C21 C22 116.94(16) . . ?
O2 C21 C26 122.89(16) . . ?
C22 C21 C26 120.17(16) . . ?
C23 C22 C21 121.99(17) . . ?
C23 C22 N2 123.89(16) . . ?
C21 C22 N2 114.08(16) . . ?
C22 C23 C24 119.75(17) . . ?
C22 C23 H23 118.8(13) . . ?
C24 C23 H23 121.4(13) . . ?
C23 C24 C25 117.88(17) . . ?
C23 C24 C28 119.07(17) . . ?
C25 C24 C28 123.01(17) . . ?
C24 C25 C26 123.83(17) . . ?
C24 C25 H25 118.1(13) . . ?
C26 C25 H25 118.1(13) . . ?
C21 C26 C25 116.38(17) . . ?
C21 C26 C27 120.88(16) . . ?
C25 C26 C27 122.72(16) . . ?
C272 C27 C26 111.83(16) . . ?
C272 C27 C271 108.07(17) . . ?
C26 C27 C271 109.35(16) . . ?
C272 C27 C273 108.08(17) . . ?
C26 C27 C273 109.64(16) . . ?
C271 C27 C273 109.85(17) . . ?
C282 C28 C283 108.41(18) . . ?
C282 C28 C281 108.62(18) . . ?
C283 C28 C281 109.42(19) . . ?
C282 C28 C24 112.55(17) . . ?
C283 C28 C24 108.30(16) . . ?
C281 C28 C24 109.50(17) . . ?
O1 C11 C12 114.22(15) . . ?
O1 C11 C16 125.14(16) . . ?
C12 C11 C16 120.62(17) . . ?
N1 C12 C13 126.43(16) . . ?
N1 C12 C11 112.23(16) . . ?
C13 C12 C11 121.33(16) . . ?
C14 C13 C12 118.92(17) . . ?
C14 C13 H13 122.7(13) . . ?
C12 C13 H13 118.4(13) . . ?
C13 C14 C15 118.57(17) . . ?
C13 C14 C18 121.79(17) . . ?
C15 C14 C18 119.61(16) . . ?
C16 C15 C14 124.72(17) . . ?
C16 C15 H15 118.9(13) . . ?
C14 C15 H15 116.4(13) . . ?
C15 C16 C11 115.76(17) . . ?
C15 C16 C17 122.77(17) . . ?
C11 C16 C17 121.40(17) . . ?
C172 C17 C173 107.68(19) . . ?
C172 C17 C171 108.5(2) . . ?
C173 C17 C171 108.9(2) . . ?
C172 C17 C16 111.47(19) . . ?
C173 C17 C16 111.63(16) . . ?
C171 C17 C16 108.61(16) . . ?
C182 C18 C181 108.9(2) . . ?
C182 C18 C183 107.73(19) . . ?
C181 C18 C183 109.76(19) . . ?
C182 C18 C14 111.96(16) . . ?
C181 C18 C14 108.13(18) . . ?
C183 C18 C14 110.36(17) . . ?
O4 C41 C42 117.03(16) . . ?
O4 C41 C46 122.96(16) . . ?
C42 C41 C46 120.01(16) . . ?
C43 C42 C41 122.15(17) . . ?
C43 C42 N4 123.41(17) . . ?
C41 C42 N4 114.44(16) . . ?
C42 C43 C44 119.72(18) . . ?
C42 C43 H43 118.7(13) . . ?
C44 C43 H43 121.5(13) . . ?
C43 C44 C45 117.79(17) . . ?
C43 C44 C48 119.03(17) . . ?
C45 C44 C48 123.16(17) . . ?
C44 C45 C46 123.87(18) . . ?
C44 C45 H45 118.8(12) . . ?
C46 C45 H45 117.3(12) . . ?
C41 C46 C45 116.41(17) . . ?
C41 C46 C47 121.31(16) . . ?
C45 C46 C47 122.27(17) . . ?
C471 C47 C46 112.19(16) . . ?
C471 C47 C473 108.02(17) . . ?
C46 C47 C473 109.68(16) . . ?
C471 C47 C472 107.19(17) . . ?
C46 C47 C472 110.36(15) . . ?
C473 C47 C472 109.31(17) . . ?
C483 C48 C481 108.3(2) . . ?
C483 C48 C482 108.54(19) . . ?
C481 C48 C482 109.6(2) . . ?
C483 C48 C44 112.16(17) . . ?
C481 C48 C44 108.95(17) . . ?
C482 C48 C44 109.33(17) . . ?
O3 C31 C32 113.90(16) . . ?
O3 C31 C36 124.76(16) . . ?
C32 C31 C36 121.33(16) . . ?
N3 C32 C33 127.09(17) . . ?
N3 C32 C31 112.07(16) . . ?
C33 C32 C31 120.83(17) . . ?
C34 C33 C32 119.06(17) . . ?
C34 C33 H33 121.9(14) . . ?
C32 C33 H33 119.0(14) . . ?
C33 C34 C35 118.90(17) . . ?
C33 C34 C38 122.43(17) . . ?
C35 C34 C38 118.67(17) . . ?
C36 C35 C34 124.22(17) . . ?
C36 C35 H35 116.8(13) . . ?
C34 C35 H35 119.0(13) . . ?
C35 C36 C31 115.64(17) . . ?
C35 C36 C37 123.07(17) . . ?
C31 C36 C37 121.25(16) . . ?
C372 C37 C371 108.20(17) . . ?
C372 C37 C36 108.22(16) . . ?
C371 C37 C36 111.82(16) . . ?
C372 C37 C373 109.88(17) . . ?
C371 C37 C373 107.38(17) . . ?
C36 C37 C373 111.29(16) . . ?
C383 C38 C382 108.30(19) . . ?
C383 C38 C381 108.69(19) . . ?
C382 C38 C381 109.32(19) . . ?
C383 C38 C34 111.82(17) . . ?
C382 C38 C34 108.92(16) . . ?
C381 C38 C34 109.77(17) . . ?
C206 C201 C202 120.87(18) . . ?
C206 C201 N2 120.77(16) . . ?
C202 C201 N2 118.34(17) . . ?
C203 C202 C201 119.40(19) . . ?
C203 C202 H202 121.8(15) . . ?
C201 C202 H202 118.8(15) . . ?
C204 C203 C202 120.4(2) . . ?
C204 C203 H203 121.1(16) . . ?
C202 C203 H203 118.4(16) . . ?
C203 C204 C205 119.83(19) . . ?
C203 C204 H204 121.0(15) . . ?
C205 C204 H204 119.1(15) . . ?
C204 C205 C206 120.3(2) . . ?
C204 C205 H205 123.9(15) . . ?
C206 C205 H205 115.7(15) . . ?
C201 C206 C205 119.09(19) . . ?
C201 C206 H206 119.9(15) . . ?
C205 C206 H206 121.0(15) . . ?
C27 C271 H27B 112.6(14) . . ?
C27 C271 H27A 109.5(15) . . ?
H27B C271 H27A 108(2) . . ?
C27 C271 H27C 109.9(15) . . ?
H27B C271 H27C 110(2) . . ?
H27A C271 H27C 107(2) . . ?
C27 C272 H27F 108.3(14) . . ?
C27 C272 H27E 112.1(13) . . ?
H27F C272 H27E 111(2) . . ?
C27 C272 H27D 111.5(13) . . ?
H27F C272 H27D 108.5(19) . . ?
H27E C272 H27D 105.7(19) . . ?
C27 C273 H27H 109.0(15) . . ?
C27 C273 H27G 109.0(14) . . ?
H27H C273 H27G 110(2) . . ?
C27 C273 H27I 112.7(15) . . ?
H27H C273 H27I 106(2) . . ?
H27G C273 H27I 110(2) . . ?
C28 C281 H28B 110.2(14) . . ?
C28 C281 H28A 110.6(16) . . ?
H28B C281 H28A 107(2) . . ?
C28 C281 H28C 111.9(16) . . ?
H28B C281 H28C 109(2) . . ?
H28A C281 H28C 108(2) . . ?
C28 C282 H28E 112.4(14) . . ?
C28 C282 H28D 110.1(14) . . ?
H28E C282 H28D 105.9(19) . . ?
C28 C282 H28F 112.5(15) . . ?
H28E C282 H28F 107(2) . . ?
H28D C282 H28F 109(2) . . ?
C28 C283 H28G 112.2(15) . . ?
C28 C283 H28I 109.0(15) . . ?
H28G C283 H28I 108(2) . . ?
C28 C283 H28H 111.5(15) . . ?
H28G C283 H28H 106(2) . . ?
H28I C283 H28H 110(2) . . ?
C106 C101 C102 119.89(18) . . ?
C106 C101 N1 119.55(17) . . ?
C102 C101 N1 120.54(17) . . ?
C101 C102 C103 119.6(2) . . ?
C101 C102 H102 119.4(15) . . ?
C103 C102 H102 121.0(15) . . ?
C104 C103 C102 120.6(2) . . ?
C104 C103 H103 120.0(17) . . ?
C102 C103 H103 119.4(17) . . ?
C103 C104 C105 119.7(2) . . ?
C103 C104 H104 118.7(17) . . ?
C105 C104 H104 121.6(17) . . ?
C104 C105 C106 120.7(2) . . ?
C104 C105 H105 121.3(18) . . ?
C106 C105 H105 117.9(18) . . ?
C101 C106 C105 119.5(2) . . ?
C101 C106 H106 119.5(14) . . ?
C105 C106 H106 121.0(14) . . ?
C17 C171 H17A 111.1(16) . . ?
C17 C171 H17B 108.1(15) . . ?
H17A C171 H17B 110(2) . . ?
C17 C171 H17C 109.2(16) . . ?
H17A C171 H17C 109(2) . . ?
H17B C171 H17C 110(2) . . ?
C17 C172 H17D 113.2(16) . . ?
C17 C172 H17E 108.5(17) . . ?
H17D C172 H17E 105(2) . . ?
C17 C172 H17F 111.6(16) . . ?
H17D C172 H17F 109(2) . . ?
H17E C172 H17F 109(2) . . ?
C17 C173 H17I 111.3(15) . . ?
C17 C173 H17H 110.7(15) . . ?
H17I C173 H17H 112(2) . . ?
C17 C173 H17G 108.4(16) . . ?
H17I C173 H17G 107(2) . . ?
H17H C173 H17G 107(2) . . ?
C18 C181 H18C 108.3(15) . . ?
C18 C181 H18B 112.6(17) . . ?
H18C C181 H18B 108(2) . . ?
C18 C181 H18A 111.0(16) . . ?
H18C C181 H18A 108(2) . . ?
H18B C181 H18A 109(2) . . ?
C18 C182 H18F 108.0(16) . . ?
C18 C182 H18E 110.4(15) . . ?
H18F C182 H18E 107(2) . . ?
C18 C182 H18D 107.8(15) . . ?
H18F C182 H18D 112(2) . . ?
H18E C182 H18D 112(2) . . ?
C18 C183 H18I 114.7(16) . . ?
C18 C183 H18H 110.7(15) . . ?
H18I C183 H18H 107(2) . . ?
C18 C183 H18G 113.3(17) . . ?
H18I C183 H18G 105(2) . . ?
H18H C183 H18G 106(2) . . ?
C406 C401 C402 120.07(18) . . ?
C406 C401 N4 119.71(17) . . ?
C402 C401 N4 120.18(17) . . ?
C403 C402 C401 119.64(19) . . ?
C403 C402 H402 119.4(13) . . ?
C401 C402 H402 121.0(13) . . ?
C404 C403 C402 120.4(2) . . ?
C404 C403 H403 122.0(14) . . ?
C402 C403 H403 117.6(14) . . ?
C405 C404 C403 119.84(19) . . ?
C405 C404 H404 120.3(15) . . ?
C403 C404 H404 119.8(15) . . ?
C404 C405 C406 120.3(2) . . ?
C404 C405 H405 118.1(14) . . ?
C406 C405 H405 121.5(14) . . ?
C401 C406 C405 119.68(19) . . ?
C401 C406 H406 121.0(16) . . ?
C405 C406 H406 119.3(16) . . ?
C47 C471 H47B 109.8(15) . . ?
C47 C471 H47A 109.2(14) . . ?
H47B C471 H47A 109(2) . . ?
C47 C471 H47C 111.3(15) . . ?
H47B C471 H47C 110(2) . . ?
H47A C471 H47C 107(2) . . ?
C47 C472 H47D 109.8(13) . . ?
C47 C472 H47F 113.2(15) . . ?
H47D C472 H47F 107.7(19) . . ?
C47 C472 H47E 109.3(15) . . ?
H47D C472 H47E 104.5(19) . . ?
H47F C472 H47E 112(2) . . ?
C47 C473 H47H 110.5(14) . . ?
C47 C473 H47G 111.1(14) . . ?
H47H C473 H47G 109(2) . . ?
C47 C473 H47I 109.4(14) . . ?
H47H C473 H47I 110(2) . . ?
H47G C473 H47I 107(2) . . ?
C48 C481 H48A 109.9(15) . . ?
C48 C481 H48B 113.0(16) . . ?
H48A C481 H48B 107(2) . . ?
C48 C481 H48C 110.8(17) . . ?
H48A C481 H48C 107(2) . . ?
H48B C481 H48C 109(2) . . ?
C48 C482 H48F 111.0(16) . . ?
C48 C482 H48E 108.9(16) . . ?
H48F C482 H48E 107(2) . . ?
C48 C482 H48D 112.3(16) . . ?
H48F C482 H48D 108(2) . . ?
H48E C482 H48D 110(2) . . ?
C48 C483 H48G 111.5(16) . . ?
C48 C483 H48I 109.6(14) . . ?
H48G C483 H48I 107(2) . . ?
C48 C483 H48H 110.6(16) . . ?
H48G C483 H48H 109(2) . . ?
H48I C483 H48H 109(2) . . ?
C306 C301 C302 120.39(18) . . ?
C306 C301 N3 119.04(17) . . ?
C302 C301 N3 120.54(17) . . ?
C301 C302 C303 119.3(2) . . ?
C301 C302 H302 121.0(14) . . ?
C303 C302 H302 119.8(14) . . ?
C304 C303 C302 120.4(2) . . ?
C304 C303 H303 120.9(15) . . ?
C302 C303 H303 118.7(15) . . ?
C303 C304 C305 120.0(2) . . ?
C303 C304 H304 118.5(16) . . ?
C305 C304 H304 121.4(16) . . ?
C304 C305 C306 120.4(2) . . ?
C304 C305 H305 121.8(15) . . ?
C306 C305 H305 117.7(15) . . ?
C305 C306 C301 119.43(19) . . ?
C305 C306 H306 121.1(13) . . ?
C301 C306 H306 119.4(13) . . ?
C37 C371 H37B 112.0(13) . . ?
C37 C371 H37A 109.9(15) . . ?
H37B C371 H37A 106(2) . . ?
C37 C371 H37C 112.3(14) . . ?
H37B C371 H37C 111(2) . . ?
H37A C371 H37C 106(2) . . ?
C37 C372 H37E 111.5(14) . . ?
C37 C372 H37D 111.0(14) . . ?
H37E C372 H37D 103.1(19) . . ?
C37 C372 H37F 111.5(14) . . ?
H37E C372 H37F 110(2) . . ?
H37D C372 H37F 109(2) . . ?
C37 C373 H37H 111.6(14) . . ?
C37 C373 H37G 111.8(14) . . ?
H37H C373 H37G 107.1(19) . . ?
C37 C373 H37I 107.4(14) . . ?
H37H C373 H37I 110.4(19) . . ?
H37G C373 H37I 108.5(19) . . ?
C38 C381 H38A 109.6(15) . . ?
C38 C381 H38C 111.1(16) . . ?
H38A C381 H38C 109(2) . . ?
C38 C381 H38B 112.6(15) . . ?
H38A C381 H38B 109(2) . . ?
H38C C381 H38B 105(2) . . ?
C38 C382 H38D 110.0(16) . . ?
C38 C382 H38F 110.9(15) . . ?
H38D C382 H38F 108(2) . . ?
C38 C382 H38E 110.8(16) . . ?
H38D C382 H38E 110(2) . . ?
H38F C382 H38E 108(2) . . ?
C38 C383 H38I 113.7(16) . . ?
C38 C383 H38H 110.0(17) . . ?
H38I C383 H38H 106(2) . . ?
C38 C383 H38G 112.1(16) . . ?
H38I C383 H38G 106(2) . . ?
H38H C383 H38G 108(2) . . ?
C52 C51 C56 119.0(3) . . ?
C52 C51 C57 120.8(5) . . ?
C56 C51 C57 120.3(5) . . ?
C51 C52 C53 121.9(3) . . ?
C51 C52 D52 119.0 . . ?
C53 C52 D52 119.0 . . ?
C52 C53 C54 120.1(3) . . ?
C52 C53 D53 119.9 . . ?
C54 C53 D53 119.9 . . ?
C55 C54 C53 119.0(4) . . ?
C55 C54 D54 120.5 . . ?
C53 C54 D54 120.5 . . ?
C54 C55 C56 119.3(3) . . ?
C54 C55 D55 120.3 . . ?
C56 C55 D55 120.3 . . ?
C51 C56 C55 120.7(3) . . ?
C51 C56 D56 119.7 . . ?
C55 C56 D56 119.7 . . ?
C51 C57 D57A 109.5 . . ?
C51 C57 D57B 109.5 . . ?
D57A C57 D57B 109.5 . . ?
C51 C57 D57C 109.5 . . ?
D57A C57 D57C 109.5 . . ?
D57B C57 D57C 109.5 . . ?

_refine_diff_density_max         0.656
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_final
_database_code_depnum_ccdc_archive 'CCDC 1862126'
_audit_update_record             
;
2018-08-15 deposited with the CCDC.
2018-10-16 downloaded from the CCDC.
;

_vrf_PLAT213_final               
;
RESPONSE: C172 belongs to a tert butyl carbon that is oscillating. 
We have chosen not to model this because no other valuable information 
would be gained by doing so.
;
_vrf_PLAT220_final               
;
RESPONSE: These "large" ratios are a result of motion in the peripheral
tert-butyl groups. This is not unexpected. Further modeling as disordered atoms 
did not yield meaningful new information or an improvement to the model. 
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        
'Tris-(2-(3,5-di-tert-butylphenyl)-amido-4,6-di-tert-butylphenoxide)molybdenum(VI) deuterochloroform solvate acetonitrile solvate'
_chemical_name_common            
;
Mo(tbu2C6H3ap)3 . CDCl3 . 2.5(CH3CN)
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H123 Mo N3 O3, C5 H7.50 N2.50, C D Cl3'
_chemical_formula_sum            'C180 H261 D2 Cl6  Mo2 N11 O6'
_chemical_formula_weight         3083.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.9143(6)
_cell_length_b                   25.9480(12)
_cell_length_c                   24.7282(12)
_cell_angle_alpha                90
_cell_angle_beta                 93.1909(16)
_cell_angle_gamma                90
_cell_volume                     8914.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    13855
_cell_measurement_theta_min      2.284
_cell_measurement_theta_max      28.342

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_F_000             3308
_exptl_transmission_factor_min   0.68970
_exptl_transmission_factor_max   0.74570
_exptl_crystal_size_max          0.618
_exptl_crystal_size_mid          0.366
_exptl_crystal_size_min          0.262
_exptl_absorpt_coefficient_mu    0.285
_shelx_estimated_absorpt_T_min   0.843
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.68970
_exptl_absorpt_correction_T_max  0.74570
_exptl_absorpt_process_details   
;
L. Krause, R. Herbst-Irmer, G. M. Sheldrick & D. Stalke. J. Appl.
Cryst., 2015, 48, 3.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_recrystallization_method 
'Crystals were deposited from the reaction mixture in CDCl3which was layered with acetonitrile.'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa X8-APEX-II'
_diffrn_measurement_method       'combination of ω and φ-scans '
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            177017
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.138
_diffrn_reflns_theta_max         28.406
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             22286
_reflns_number_gt                18567
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX-3 (Bruker, 2015)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2015)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2015)'
_computing_structure_solution    'SHELXT-2014/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker XP (Bruker, 2015)'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'
_refine_special_details          
;
Disorder in two tert-butyl methyl regions was observed (C38x and C58x) being in 
two different orientations each. These were modeled by fixing the thermal 
parameters and refining the occupancy. The occupancies were summed to a whole and
refined to 0.853(2) and 0.147(2) at the two positions for C38x 
and 0.686(2) and 0.314(2) at the two positions for C58x.
The chloroform molecule was modeled as two molecules offset about 20 degrees with 
occupancies summed to a whole refining to 0.801(4) and 0.199(4) at the two chlorine 
atom positions and full occupancy at the carbon. 
The acetonitrile molecule containing C96, C97 and N93 was given half occupancy to 
keep the thermal parameters low, Q1 resides close by being a 0.91 electron peak but
no other q peaks were found nearby so we decided not to pursue modeling the disorder.
Hydrogen atoms were found using the difference map for the main molecule and 
chloroform. Hydrogen atoms were placed in calculated positions for the disordered 
tert-butyl groups as well as the three acetonitrile molecules.  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0471P)²+4.2133P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22286
_refine_ls_number_parameters     1349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0943
_refine_ls_wR_factor_gt          0.0889
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo Mo 0.20598(2) 0.26343(2) 0.38881(2) 0.01253(4) Uani 1 1 d . . . . .
O1 O 0.10517(7) 0.21209(4) 0.36366(4) 0.0198(2) Uani 1 1 d . . . . .
N1 N 0.27656(8) 0.19630(4) 0.39253(5) 0.0129(2) Uani 1 1 d . . . . .
O2 O 0.22419(7) 0.28237(4) 0.31177(4) 0.0166(2) Uani 1 1 d . . . . .
N2 N 0.32455(8) 0.30755(4) 0.39427(5) 0.0126(2) Uani 1 1 d . . . . .
O3 O 0.10358(7) 0.31731(4) 0.38784(4) 0.0176(2) Uani 1 1 d . . . . .
N3 N 0.17537(8) 0.26825(4) 0.46669(5) 0.0149(2) Uani 1 1 d . . . . .
C11 C 0.12846(10) 0.16243(5) 0.36318(6) 0.0174(3) Uani 1 1 d . . . . .
C12 C 0.22393(10) 0.15159(5) 0.38053(5) 0.0149(3) Uani 1 1 d . . . . .
C13 C 0.25931(11) 0.10105(5) 0.38088(6) 0.0172(3) Uani 1 1 d . . . . .
H13 H 0.3224(12) 0.0949(6) 0.3911(7) 0.015(4) Uiso 1 1 d . . . . .
C14 C 0.19900(11) 0.06135(6) 0.36419(6) 0.0205(3) Uani 1 1 d . . . . .
C15 C 0.10393(12) 0.07323(6) 0.34695(7) 0.0253(3) Uani 1 1 d . . . . .
H15 H 0.0624(13) 0.0462(7) 0.3353(8) 0.026(5) Uiso 1 1 d . . . . .
C16 C 0.06604(11) 0.12255(6) 0.34565(7) 0.0255(3) Uani 1 1 d . . . . .
C17 C -0.03815(14) 0.13374(7) 0.32714(11) 0.0517(7) Uani 1 1 d . . . . .
C18 C 0.23111(12) 0.00506(6) 0.36357(7) 0.0236(3) Uani 1 1 d . . . . .
C21 C 0.30224(10) 0.30867(5) 0.30050(6) 0.0147(3) Uani 1 1 d . . . . .
C22 C 0.36267(10) 0.32240(5) 0.34548(5) 0.0141(3) Uani 1 1 d . . . . .
C23 C 0.44644(10) 0.35136(6) 0.33898(6) 0.0169(3) Uani 1 1 d . . . . .
H23 H 0.4853(12) 0.3605(6) 0.3700(7) 0.014(4) Uiso 1 1 d . . . . .
C24 C 0.46962(10) 0.36646(6) 0.28761(6) 0.0188(3) Uani 1 1 d . . . . .
C25 C 0.40748(11) 0.35197(6) 0.24339(6) 0.0201(3) Uani 1 1 d . . . . .
H25 H 0.4277(13) 0.3622(7) 0.2087(8) 0.026(5) Uiso 1 1 d . . . . .
C26 C 0.32393(11) 0.32351(5) 0.24790(6) 0.0177(3) Uani 1 1 d . . . . .
C27 C 0.25636(13) 0.30843(6) 0.19962(6) 0.0261(3) Uani 1 1 d . . . . .
C28 C 0.56080(11) 0.39758(6) 0.27762(7) 0.0234(3) Uani 1 1 d . . . . .
C31 C 0.07248(10) 0.33320(5) 0.43482(6) 0.0167(3) Uani 1 1 d . . . . .
C32 C 0.11322(10) 0.30774(5) 0.48079(6) 0.0166(3) Uani 1 1 d . . . . .
C33 C 0.08464(11) 0.32009(6) 0.53246(6) 0.0208(3) Uani 1 1 d . . . . .
H33 H 0.1142(13) 0.3014(7) 0.5630(8) 0.026(5) Uiso 1 1 d . . . . .
C34 C 0.01597(11) 0.35827(6) 0.53833(6) 0.0225(3) Uani 1 1 d . . . . .
C35 C -0.02251(11) 0.38290(6) 0.49198(7) 0.0225(3) Uani 1 1 d . . . . .
H35 H -0.0696(14) 0.4078(7) 0.4956(8) 0.027(5) Uiso 1 1 d . . . . .
C36 C 0.00235(10) 0.37145(6) 0.43968(6) 0.0204(3) Uani 1 1 d . . . . .
C37 C -0.04282(12) 0.39804(7) 0.38928(7) 0.0267(3) Uani 1 1 d . . . . .
C38 C -0.01671(12) 0.37179(7) 0.59479(7) 0.0287(4) Uani 1 1 d . . . . .
C41 C 0.37878(9) 0.18880(5) 0.39961(6) 0.0134(3) Uani 1 1 d . . . . .
C42 C 0.43391(10) 0.20091(5) 0.35637(6) 0.0161(3) Uani 1 1 d . . . . .
H42 H 0.4039(12) 0.2148(7) 0.3261(7) 0.018(4) Uiso 1 1 d . . . . .
C43 C 0.53156(10) 0.19041(5) 0.35916(6) 0.0179(3) Uani 1 1 d . . . . .
C44 C 0.57109(10) 0.16690(6) 0.40614(6) 0.0191(3) Uani 1 1 d . . . . .
H44 H 0.6369(13) 0.1585(7) 0.4085(7) 0.019(4) Uiso 1 1 d . . . . .
C45 C 0.51672(10) 0.15394(5) 0.44949(6) 0.0175(3) Uani 1 1 d . . . . .
C46 C 0.41906(10) 0.16644(5) 0.44613(6) 0.0158(3) Uani 1 1 d . . . . .
H46 H 0.3799(13) 0.1585(7) 0.4750(8) 0.024(5) Uiso 1 1 d . . . . .
C47 C 0.55843(11) 0.12216(6) 0.49734(6) 0.0219(3) Uani 1 1 d . . . . .
C48 C 0.59540(11) 0.20310(6) 0.31260(7) 0.0233(3) Uani 1 1 d . . . . .
C51 C 0.37189(10) 0.32943(5) 0.44204(5) 0.0141(3) Uani 1 1 d . . . . .
C52 C 0.46401(10) 0.31413(6) 0.45937(6) 0.0169(3) Uani 1 1 d . . . . .
H52 H 0.4921(12) 0.2873(7) 0.4407(7) 0.013(4) Uiso 1 1 d . . . . .
C53 C 0.51263(11) 0.34030(6) 0.50189(6) 0.0204(3) Uani 1 1 d . . . . .
C54 C 0.46535(11) 0.38027(6) 0.52675(6) 0.0225(3) Uani 1 1 d . . . . .
H54 H 0.4989(14) 0.3983(7) 0.5550(8) 0.026(5) Uiso 1 1 d . . . . .
C55 C 0.37197(11) 0.39517(6) 0.51066(6) 0.0205(3) Uani 1 1 d . . . . .
C56 C 0.32563(10) 0.36915(6) 0.46764(6) 0.0169(3) Uani 1 1 d . . . . .
H56 H 0.2648(12) 0.3777(6) 0.4552(7) 0.015(4) Uiso 1 1 d . . . . .
C57 C 0.32450(12) 0.43963(7) 0.53984(7) 0.0305(4) Uani 1 1 d . . . . .
C58 C 0.61800(11) 0.32836(6) 0.51797(7) 0.0260(3) Uani 1 1 d . . . . .
C61 C 0.20462(10) 0.23229(6) 0.50857(6) 0.0167(3) Uani 1 1 d . . . . .
C62 C 0.26620(10) 0.24740(6) 0.55132(6) 0.0182(3) Uani 1 1 d . . . . .
H62 H 0.2894(12) 0.2804(7) 0.5512(7) 0.014(4) Uiso 1 1 d . . . . .
C63 C 0.28909(10) 0.21305(6) 0.59354(6) 0.0199(3) Uani 1 1 d . . . . .
C64 C 0.25200(11) 0.16350(6) 0.58960(6) 0.0230(3) Uani 1 1 d . . . . .
H64 H 0.2691(13) 0.1400(7) 0.6170(7) 0.020(4) Uiso 1 1 d . . . . .
C65 C 0.19047(11) 0.14736(6) 0.54633(6) 0.0220(3) Uani 1 1 d . . . . .
C66 C 0.16626(11) 0.18295(6) 0.50584(6) 0.0197(3) Uani 1 1 d . . . . .
H66 H 0.1248(13) 0.1750(7) 0.4762(7) 0.020(4) Uiso 1 1 d . . . . .
C67 C 0.15328(13) 0.09175(7) 0.54443(7) 0.0288(4) Uani 1 1 d . . . . .
C68 C 0.34492(11) 0.23218(7) 0.64466(6) 0.0251(3) Uani 1 1 d . . . . .
C171 C -0.09202(16) 0.08459(8) 0.30925(14) 0.0724(10) Uani 1 1 d . . . . .
H17C H -0.093466 0.060731 0.339912 0.109 Uiso 1 1 calc R U . . .
H17B H -0.059028 0.068249 0.279739 0.109 Uiso 1 1 calc R U . . .
H17A H -0.158025 0.093361 0.296654 0.109 Uiso 1 1 calc R U . . .
C172 C -0.0403(2) 0.16964(10) 0.27927(15) 0.0958(14) Uani 1 1 d . . . . .
H17F H -0.107271 0.176553 0.267031 0.144 Uiso 1 1 calc R U . . .
H17E H -0.006653 0.153650 0.249806 0.144 Uiso 1 1 calc R U . . .
H17D H -0.008434 0.202074 0.289818 0.144 Uiso 1 1 calc R U . . .
C173 C -0.08882(15) 0.15833(11) 0.37441(16) 0.0860(12) Uani 1 1 d . . . . .
H17G H -0.086770 0.134466 0.405170 0.129 Uiso 1 1 calc R U . . .
H17H H -0.155976 0.165749 0.363015 0.129 Uiso 1 1 calc R U . . .
H17I H -0.056008 0.190446 0.385181 0.129 Uiso 1 1 calc R U . . .
C181 C 0.33510(14) -0.00143(7) 0.38529(9) 0.0327(4) Uani 1 1 d . . . . .
H18C H 0.3785(14) 0.0177(8) 0.3632(8) 0.032(5) Uiso 1 1 d . . . . .
H18B H 0.3445(15) 0.0097(8) 0.4228(9) 0.042(6) Uiso 1 1 d . . . . .
H18A H 0.3514(14) -0.0378(8) 0.3836(8) 0.035(5) Uiso 1 1 d . . . . .
C182 C 0.22330(14) -0.01545(6) 0.30553(7) 0.0281(4) Uani 1 1 d . . . . .
H18E H 0.1592(15) -0.0111(8) 0.2910(8) 0.034(5) Uiso 1 1 d . . . . .
H18F H 0.2358(14) -0.0527(8) 0.3043(8) 0.034(5) Uiso 1 1 d . . . . .
H18D H 0.2706(15) 0.0016(8) 0.2831(9) 0.039(6) Uiso 1 1 d . . . . .
C183 C 0.16584(15) -0.02669(7) 0.39907(8) 0.0323(4) Uani 1 1 d . . . . .
H18I H 0.1661(16) -0.0147(9) 0.4376(10) 0.047(6) Uiso 1 1 d . . . . .
H18G H 0.1862(15) -0.0618(9) 0.4003(9) 0.041(6) Uiso 1 1 d . . . . .
H18H H 0.0973(16) -0.0266(8) 0.3847(8) 0.036(5) Uiso 1 1 d . . . . .
C271 C 0.24310(18) 0.24977(7) 0.19862(8) 0.0357(4) Uani 1 1 d . . . . .
H27C H 0.3053(17) 0.2330(8) 0.1962(9) 0.041(6) Uiso 1 1 d . . . . .
H27A H 0.2108(15) 0.2380(8) 0.2311(9) 0.035(6) Uiso 1 1 d . . . . .
H27B H 0.2032(17) 0.2395(9) 0.1660(10) 0.048(6) Uiso 1 1 d . . . . .
C272 C 0.15854(15) 0.33428(8) 0.20468(9) 0.0362(4) Uani 1 1 d . . . . .
H27F H 0.1137(17) 0.3236(9) 0.1752(10) 0.051(7) Uiso 1 1 d . . . . .
H27E H 0.1660(16) 0.3719(9) 0.2042(9) 0.045(6) Uiso 1 1 d . . . . .
H27D H 0.1309(15) 0.3245(8) 0.2371(9) 0.039(6) Uiso 1 1 d . . . . .
C273 C 0.29699(19) 0.32404(9) 0.14596(7) 0.0432(5) Uani 1 1 d . . . . .
H27I H 0.3085(17) 0.3601(10) 0.1443(10) 0.053(7) Uiso 1 1 d . . . . .
H27H H 0.2502(17) 0.3137(9) 0.1167(10) 0.048(6) Uiso 1 1 d . . . . .
H27G H 0.3607(19) 0.3066(10) 0.1400(10) 0.059(8) Uiso 1 1 d . . . . .
C281 C 0.61596(14) 0.41206(9) 0.33034(8) 0.0355(4) Uani 1 1 d . . . . .
H28C H 0.6717(17) 0.4309(9) 0.3237(9) 0.046(6) Uiso 1 1 d . . . . .
H28B H 0.6388(15) 0.3817(9) 0.3508(9) 0.040(6) Uiso 1 1 d . . . . .
H28A H 0.5792(15) 0.4333(8) 0.3534(8) 0.033(5) Uiso 1 1 d . . . . .
C282 C 0.62743(14) 0.36565(8) 0.24338(9) 0.0345(4) Uani 1 1 d . . . . .
H28F H 0.5962(16) 0.3540(8) 0.2088(9) 0.039(6) Uiso 1 1 d . . . . .
H28D H 0.6495(15) 0.3347(9) 0.2619(9) 0.039(6) Uiso 1 1 d . . . . .
H28E H 0.6849(16) 0.3867(8) 0.2361(9) 0.042(6) Uiso 1 1 d . . . . .
C283 C 0.53437(13) 0.44723(7) 0.24690(8) 0.0282(4) Uani 1 1 d . . . . .
H28H H 0.4932(15) 0.4689(8) 0.2673(8) 0.036(5) Uiso 1 1 d . . . . .
H28G H 0.5925(15) 0.4660(8) 0.2400(8) 0.036(5) Uiso 1 1 d . . . . .
H28I H 0.5009(15) 0.4400(8) 0.2110(9) 0.035(5) Uiso 1 1 d . . . . .
C371 C -0.09615(14) 0.35849(9) 0.35302(9) 0.0383(4) Uani 1 1 d . . . . .
H37C H -0.1260(16) 0.3762(9) 0.3205(10) 0.048(6) Uiso 1 1 d . . . . .
H37A H -0.0518(16) 0.3320(9) 0.3413(9) 0.044(6) Uiso 1 1 d . . . . .
H37B H -0.1478(16) 0.3425(8) 0.3727(9) 0.037(6) Uiso 1 1 d . . . . .
C372 C 0.03592(15) 0.42448(8) 0.35864(8) 0.0353(4) Uani 1 1 d . . . . .
H37F H 0.0732(17) 0.4505(9) 0.3835(10) 0.049(6) Uiso 1 1 d . . . . .
H37D H 0.0797(15) 0.3993(8) 0.3445(8) 0.036(5) Uiso 1 1 d . . . . .
H37E H 0.0077(16) 0.4425(9) 0.3281(9) 0.041(6) Uiso 1 1 d . . . . .
C373 C -0.11480(15) 0.43967(8) 0.40412(9) 0.0376(4) Uani 1 1 d . . . . .
H37I H -0.1725(17) 0.4251(9) 0.4226(9) 0.048(6) Uiso 1 1 d . . . . .
H37H H -0.1392(16) 0.4554(9) 0.3715(9) 0.044(6) Uiso 1 1 d . . . . .
H37G H -0.0819(15) 0.4669(9) 0.4281(9) 0.039(6) Uiso 1 1 d . . . . .
C381 C -0.06639(16) 0.32367(9) 0.61742(9) 0.0357(5) Uani 0.853(2) 1 d . . P A 1
H38A H -0.121168 0.313893 0.592936 0.054 Uiso 0.853(2) 1 calc R U P A 1
H38B H -0.020302 0.295112 0.620357 0.054 Uiso 0.853(2) 1 calc R U P A 1
H38C H -0.089182 0.331513 0.653297 0.054 Uiso 0.853(2) 1 calc R U P A 1
C382 C -0.09181(16) 0.41568(9) 0.59290(9) 0.0353(5) Uani 0.853(2) 1 d . . P A 1
H38D H -0.147023 0.405888 0.568747 0.053 Uiso 0.853(2) 1 calc R U P A 1
H38E H -0.113400 0.421818 0.629399 0.053 Uiso 0.853(2) 1 calc R U P A 1
H38F H -0.062663 0.447194 0.579348 0.053 Uiso 0.853(2) 1 calc R U P A 1
C383 C 0.06678(16) 0.38714(11) 0.63160(9) 0.0395(6) Uani 0.853(2) 1 d . . P A 1
H38G H 0.044216 0.395594 0.667382 0.059 Uiso 0.853(2) 1 calc R U P A 1
H38H H 0.112798 0.358572 0.634969 0.059 Uiso 0.853(2) 1 calc R U P A 1
H38I H 0.098260 0.417345 0.616677 0.059 Uiso 0.853(2) 1 calc R U P A 1
C384 C 0.0081(9) 0.4338(5) 0.6055(5) 0.0357(5) Uani 0.147(2) 1 d . . P A 2
H38J H 0.074888 0.440676 0.597069 0.054 Uiso 0.147(2) 1 calc R U P A 2
H38K H -0.035280 0.454969 0.582109 0.054 Uiso 0.147(2) 1 calc R U P A 2
H38L H -0.000754 0.442281 0.643479 0.054 Uiso 0.147(2) 1 calc R U P A 2
C385 C 0.0609(9) 0.3499(6) 0.6453(5) 0.0353(5) Uani 0.147(2) 1 d . . P A 2
H38M H 0.126939 0.359093 0.637313 0.053 Uiso 0.147(2) 1 calc R U P A 2
H38N H 0.045028 0.365586 0.679738 0.053 Uiso 0.147(2) 1 calc R U P A 2
H38O H 0.055487 0.312310 0.647996 0.053 Uiso 0.147(2) 1 calc R U P A 2
C386 C -0.1060(9) 0.3595(6) 0.6053(5) 0.0395(6) Uani 0.147(2) 1 d . . P A 2
H38P H -0.118412 0.369981 0.642326 0.059 Uiso 0.147(2) 1 calc R U P A 2
H38Q H -0.150962 0.377260 0.579699 0.059 Uiso 0.147(2) 1 calc R U P A 2
H38R H -0.114708 0.322170 0.601613 0.059 Uiso 0.147(2) 1 calc R U P A 2
C471 C 0.51982(16) 0.06736(7) 0.49047(9) 0.0358(4) Uani 1 1 d . . . . .
H47C H 0.4458(18) 0.0672(9) 0.4916(9) 0.048(6) Uiso 1 1 d . . . . .
H47B H 0.5426(17) 0.0552(9) 0.4567(10) 0.049(7) Uiso 1 1 d . . . . .
H47A H 0.5481(15) 0.0460(8) 0.5199(9) 0.040(6) Uiso 1 1 d . . . . .
C472 C 0.66811(13) 0.12027(9) 0.49956(9) 0.0377(4) Uani 1 1 d . . . . .
H47E H 0.6982(17) 0.1548(10) 0.5029(9) 0.048(6) Uiso 1 1 d . . . . .
H47D H 0.6923(16) 0.1009(9) 0.5333(9) 0.046(6) Uiso 1 1 d . . . . .
H47F H 0.6917(16) 0.1005(9) 0.4683(10) 0.046(6) Uiso 1 1 d . . . . .
C473 C 0.52652(17) 0.14274(10) 0.55133(8) 0.0418(5) Uani 1 1 d . . . . .
H47G H 0.5543(17) 0.1214(9) 0.5819(10) 0.052(7) Uiso 1 1 d . . . . .
H47I H 0.457(2) 0.1455(10) 0.5536(10) 0.060(7) Uiso 1 1 d . . . . .
H47H H 0.5543(16) 0.1762(9) 0.5560(9) 0.039(6) Uiso 1 1 d . . . . .
C481 C 0.64319(13) 0.15369(7) 0.29363(8) 0.0297(4) Uani 1 1 d . . . . .
H48C H 0.5954(15) 0.1289(8) 0.2805(8) 0.033(5) Uiso 1 1 d . . . . .
H48B H 0.6825(14) 0.1373(8) 0.3235(8) 0.031(5) Uiso 1 1 d . . . . .
H48A H 0.6837(15) 0.1610(8) 0.2642(8) 0.033(5) Uiso 1 1 d . . . . .
C482 C 0.53757(13) 0.22626(8) 0.26434(7) 0.0302(4) Uani 1 1 d . . . . .
H48E H 0.5062(15) 0.2589(8) 0.2733(9) 0.037(6) Uiso 1 1 d . . . . .
H48D H 0.4876(15) 0.2025(8) 0.2494(8) 0.033(5) Uiso 1 1 d . . . . .
H48F H 0.5780(16) 0.2342(8) 0.2346(9) 0.039(6) Uiso 1 1 d . . . . .
C483 C 0.67227(13) 0.24170(7) 0.33283(9) 0.0323(4) Uani 1 1 d . . . . .
H48I H 0.7119(15) 0.2281(8) 0.3640(9) 0.035(5) Uiso 1 1 d . . . . .
H48H H 0.7152(16) 0.2496(8) 0.3053(9) 0.038(6) Uiso 1 1 d . . . . .
H48G H 0.6400(16) 0.2740(8) 0.3441(9) 0.039(6) Uiso 1 1 d . . . . .
C571 C 0.38562(16) 0.48825(8) 0.53611(11) 0.0449(5) Uani 1 1 d . . . . .
H57C H 0.3907(17) 0.4979(9) 0.4962(11) 0.053(7) Uiso 1 1 d . . . . .
H57B H 0.3541(17) 0.5152(10) 0.5541(10) 0.052(7) Uiso 1 1 d . . . . .
H57A H 0.4485(19) 0.4830(9) 0.5512(10) 0.051(7) Uiso 1 1 d . . . . .
C572 C 0.31738(19) 0.42524(11) 0.59944(9) 0.0492(6) Uani 1 1 d . . . . .
H57F H 0.2819(18) 0.3948(10) 0.6022(10) 0.052(7) Uiso 1 1 d . . . . .
H57E H 0.384(2) 0.4198(10) 0.6148(11) 0.064(8) Uiso 1 1 d . . . . .
H57D H 0.2849(18) 0.4529(11) 0.6178(10) 0.061(8) Uiso 1 1 d . . . . .
C573 C 0.22403(14) 0.45115(9) 0.51501(10) 0.0409(5) Uani 1 1 d . . . . .
H57I H 0.1983(17) 0.4779(9) 0.5346(9) 0.049(6) Uiso 1 1 d . . . . .
H57H H 0.2270(17) 0.4624(9) 0.4773(10) 0.049(7) Uiso 1 1 d . . . . .
H57G H 0.1813(16) 0.4218(9) 0.5186(9) 0.044(6) Uiso 1 1 d . . . . .
C581 C 0.67973(19) 0.35470(14) 0.48138(13) 0.0330(6) Uani 0.686(3) 1 d . . P B
1
H58A H 0.666042 0.391739 0.481762 0.049 Uiso 0.686(3) 1 calc R U P B 1
H58B H 0.747290 0.348828 0.493094 0.049 Uiso 0.686(3) 1 calc R U P B 1
H58C H 0.667515 0.341294 0.444584 0.049 Uiso 0.686(3) 1 calc R U P B 1
C582 C 0.64278(19) 0.34819(14) 0.57783(11) 0.0367(6) Uani 0.686(3) 1 d . . P B
1
H58D H 0.601461 0.330630 0.602843 0.055 Uiso 0.686(3) 1 calc R U P B 1
H58E H 0.710396 0.340752 0.588094 0.055 Uiso 0.686(3) 1 calc R U P B 1
H58F H 0.631773 0.385448 0.579514 0.055 Uiso 0.686(3) 1 calc R U P B 1
C583 C 0.63359(19) 0.27080(10) 0.52031(13) 0.0346(6) Uani 0.686(3) 1 d . . P B
1
H58G H 0.589940 0.255459 0.545596 0.052 Uiso 0.686(3) 1 calc R U P B 1
H58H H 0.620582 0.256018 0.484173 0.052 Uiso 0.686(3) 1 calc R U P B 1
H58I H 0.700356 0.263552 0.532683 0.052 Uiso 0.686(3) 1 calc R U P B 1
C584 C 0.6444(4) 0.3171(3) 0.5712(3) 0.0330(6) Uani 0.314(3) 1 d . . P B 2
H58J H 0.713775 0.310423 0.574835 0.049 Uiso 0.314(3) 1 calc R U P B 2
H58K H 0.628812 0.346408 0.594173 0.049 Uiso 0.314(3) 1 calc R U P B 2
H58L H 0.609379 0.286535 0.582519 0.049 Uiso 0.314(3) 1 calc R U P B 2
C585 C 0.6617(4) 0.2813(3) 0.4786(3) 0.0367(6) Uani 0.314(3) 1 d . . P B 2
H58M H 0.643713 0.288598 0.440479 0.055 Uiso 0.314(3) 1 calc R U P B 2
H58N H 0.732015 0.280172 0.483853 0.055 Uiso 0.314(3) 1 calc R U P B 2
H58O H 0.634700 0.248037 0.488686 0.055 Uiso 0.314(3) 1 calc R U P B 2
C586 C 0.6814(5) 0.3756(3) 0.4948(3) 0.0346(6) Uani 0.314(3) 1 d . . P B 2
H58P H 0.660548 0.382417 0.456940 0.052 Uiso 0.314(3) 1 calc R U P B 2
H58Q H 0.672020 0.406640 0.516466 0.052 Uiso 0.314(3) 1 calc R U P B 2
H58R H 0.749703 0.366165 0.496997 0.052 Uiso 0.314(3) 1 calc R U P B 2
C671 C 0.07483(16) 0.08378(8) 0.49965(9) 0.0391(5) Uani 1 1 d . . . . .
H67C H 0.0973(16) 0.0907(9) 0.4640(9) 0.043(6) Uiso 1 1 d . . . . .
H67B H 0.0178(16) 0.1053(9) 0.5055(9) 0.042(6) Uiso 1 1 d . . . . .
H67A H 0.0528(15) 0.0490(9) 0.5007(8) 0.037(5) Uiso 1 1 d . . . . .
C672 C 0.23771(17) 0.05636(8) 0.53397(9) 0.0375(4) Uani 1 1 d . . . . .
H67D H 0.2155(17) 0.0211(10) 0.5340(9) 0.048(6) Uiso 1 1 d . . . . .
H67F H 0.2642(16) 0.0634(8) 0.4985(10) 0.043(6) Uiso 1 1 d . . . . .
H67E H 0.2894(16) 0.0615(8) 0.5608(9) 0.037(6) Uiso 1 1 d . . . . .
C673 C 0.11210(19) 0.07737(9) 0.59857(9) 0.0420(5) Uani 1 1 d . . . . .
H67I H 0.1615(18) 0.0783(9) 0.6294(10) 0.053(7) Uiso 1 1 d . . . . .
H67G H 0.0615(18) 0.0987(9) 0.6071(10) 0.047(7) Uiso 1 1 d . . . . .
H67H H 0.0862(17) 0.0428(10) 0.5973(9) 0.050(7) Uiso 1 1 d . . . . .
C681 C 0.38053(17) 0.18802(10) 0.68137(9) 0.0445(5) Uani 1 1 d . . . . .
H68C H 0.421(2) 0.1643(11) 0.6617(12) 0.071(9) Uiso 1 1 d . . . . .
H68B H 0.3254(18) 0.1697(10) 0.6934(10) 0.054(7) Uiso 1 1 d . . . . .
H68A H 0.4150(18) 0.2038(9) 0.7125(10) 0.053(7) Uiso 1 1 d . . . . .
C682 C 0.27548(14) 0.26540(11) 0.67501(8) 0.0500(6) Uani 1 1 d . . . . .
H68F H 0.219542 0.244717 0.683842 0.062(8) Uiso 1 1 calc R . . . .
H68E H 0.308012 0.278255 0.708506 0.067(8) Uiso 1 1 calc R . . . .
H68D H 0.254226 0.294590 0.652220 0.065(8) Uiso 1 1 calc R . . . .
C683 C 0.43227(13) 0.26404(8) 0.63073(7) 0.0291(4) Uani 1 1 d . . . . .
H68I H 0.4152(16) 0.2932(9) 0.6093(10) 0.048(6) Uiso 1 1 d . . . . .
H68G H 0.4756(17) 0.2437(9) 0.6107(10) 0.045(6) Uiso 1 1 d . . . . .
H68H H 0.4684(15) 0.2754(8) 0.6647(9) 0.034(5) Uiso 1 1 d . . . . .
C91 C 0.5942(2) 0.00481(9) 0.29305(9) 0.0504(6) Uani 1 1 d . . . . .
D91 D 0.5470(18) 0.0284(10) 0.2832(10) 0.053(7) Uiso 1 1 d . . . . .
Cl1 Cl 0.64336(10) 0.02242(3) 0.35624(3) 0.1089(4) Uani 1 1 d . . . . .
Cl2 Cl 0.5534(18) -0.0546(6) 0.3069(4) 0.1097(6) Uani 0.175(5) 1 d . . P C 1
Cl3 Cl 0.6869(4) -0.0071(3) 0.2593(3) 0.0672(4) Uani 0.175(5) 1 d . . P C 1
Cl21 Cl 0.5409(3) -0.05640(10) 0.29281(8) 0.1097(6) Uani 0.825(5) 1 d . . P C 2
Cl31 Cl 0.67889(8) 0.01186(8) 0.24248(7) 0.0672(4) Uani 0.825(5) 1 d . . P C 2
N91 N 0.58806(16) -0.07808(9) 0.74728(9) 0.0618(6) Uani 1 1 d . . . . .
C92 C 0.75668(19) -0.11752(9) 0.76485(9) 0.0517(6) Uani 1 1 d . . . . .
H92A H 0.805251 -0.090545 0.761393 0.078 Uiso 1 1 calc R U . . .
H92B H 0.766902 -0.144893 0.738471 0.078 Uiso 1 1 calc R U . . .
H92C H 0.762241 -0.131900 0.801535 0.078 Uiso 1 1 calc R U . . .
C93 C 0.66141(17) -0.09565(8) 0.75470(8) 0.0417(5) Uani 1 1 d . . . . .
N92 N 0.8968(3) -0.03204(17) 0.85852(18) 0.1392(16) Uani 1 1 d . . . . .
C94 C 0.78216(18) 0.04438(10) 0.83673(11) 0.0607(7) Uani 1 1 d . . . . .
H94A H 0.810053 0.065458 0.808695 0.091 Uiso 1 1 calc R U . . .
H94B H 0.774186 0.065433 0.869072 0.091 Uiso 1 1 calc R U . . .
H94C H 0.719315 0.031242 0.823186 0.091 Uiso 1 1 calc R U . . .
C95 C 0.8456(2) 0.00150(14) 0.85038(12) 0.0685(8) Uani 1 1 d . . . . .
N93 N -0.0856(6) 0.1785(4) 0.5359(3) 0.143(4) Uani 0.5 1 d . . P . .
C96 C -0.1124(4) 0.2500(2) 0.4676(3) 0.0697(17) Uani 0.5 1 d . . P . .
H96A H -0.061930 0.248740 0.441463 0.105 Uiso 0.5 1 calc R U P . .
H96B H -0.110853 0.283522 0.485765 0.105 Uiso 0.5 1 calc R U P . .
H96C H -0.175341 0.244975 0.448537 0.105 Uiso 0.5 1 calc R U P . .
C97 C -0.0967(4) 0.2111(3) 0.5058(3) 0.0710(16) Uani 0.5 1 d . . 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
Mo O3 1.9954(10) . ?
Mo O2 1.9972(10) . ?
Mo N1 1.9991(11) . ?
Mo N3 1.9994(12) . ?
Mo N2 2.0065(11) . ?
Mo O1 2.0079(10) . ?
O1 C11 1.3288(17) . ?
N1 C12 1.3951(18) . ?
N1 C41 1.4366(17) . ?
O2 C21 1.3254(17) . ?
N2 C22 1.3988(17) . ?
N2 C51 1.4371(17) . ?
O3 C31 1.3277(17) . ?
N3 C32 1.3974(18) . ?
N3 C61 1.4359(18) . ?
C11 C12 1.4016(19) . ?
C11 C16 1.404(2) . ?
C12 C13 1.4005(19) . ?
C13 C14 1.378(2) . ?
C13 H13 0.914(17) . ?
C14 C15 1.401(2) . ?
C14 C18 1.528(2) . ?
C15 C16 1.384(2) . ?
C15 H15 0.943(19) . ?
C16 C17 1.524(2) . ?
C17 C172 1.505(4) . ?
C17 C171 1.532(3) . ?
C17 C173 1.537(4) . ?
C18 C181 1.524(2) . ?
C18 C182 1.529(2) . ?
C18 C183 1.537(3) . ?
C21 C22 1.4025(19) . ?
C21 C26 1.4052(19) . ?
C22 C23 1.403(2) . ?
C23 C24 1.384(2) . ?
C23 H23 0.944(17) . ?
C24 C25 1.407(2) . ?
C24 C28 1.535(2) . ?
C25 C26 1.387(2) . ?
C25 H25 0.954(19) . ?
C26 C27 1.529(2) . ?
C27 C273 1.526(2) . ?
C27 C272 1.529(3) . ?
C27 C271 1.533(2) . ?
C28 C281 1.523(3) . ?
C28 C283 1.530(2) . ?
C28 C282 1.533(2) . ?
C31 C36 1.402(2) . ?
C31 C32 1.407(2) . ?
C32 C33 1.396(2) . ?
C33 C34 1.390(2) . ?
C33 H33 0.97(2) . ?
C34 C35 1.393(2) . ?
C34 C38 1.533(2) . ?
C35 C36 1.389(2) . ?
C35 H35 0.929(19) . ?
C36 C37 1.529(2) . ?
C37 C371 1.528(3) . ?
C37 C372 1.529(3) . ?
C37 C373 1.532(2) . ?
C38 C386 1.322(13) . ?
C38 C383 1.490(3) . ?
C38 C382 1.545(3) . ?
C38 C381 1.547(3) . ?
C38 C384 1.663(13) . ?
C38 C385 1.703(14) . ?
C41 C46 1.3790(19) . ?
C41 C42 1.3863(19) . ?
C42 C43 1.3837(19) . ?
C42 H42 0.912(18) . ?
C43 C44 1.398(2) . ?
C43 C48 1.529(2) . ?
C44 C45 1.387(2) . ?
C44 H44 0.939(18) . ?
C45 C46 1.395(2) . ?
C45 C47 1.530(2) . ?
C46 H46 0.944(19) . ?
C47 C472 1.525(2) . ?
C47 C471 1.526(2) . ?
C47 C473 1.527(2) . ?
C48 C482 1.525(2) . ?
C48 C483 1.529(3) . ?
C48 C481 1.530(2) . ?
C51 C56 1.3866(19) . ?
C51 C52 1.387(2) . ?
C52 C53 1.395(2) . ?
C52 H52 0.934(17) . ?
C53 C54 1.390(2) . ?
C53 C58 1.529(2) . ?
C54 C55 1.392(2) . ?
C54 H54 0.94(2) . ?
C55 C56 1.388(2) . ?
C55 C57 1.530(2) . ?
C56 H56 0.911(17) . ?
C57 C573 1.525(3) . ?
C57 C571 1.527(3) . ?
C57 C572 1.529(3) . ?
C58 C584 1.378(6) . ?
C58 C581 1.453(3) . ?
C58 C583 1.510(3) . ?
C58 C582 1.587(3) . ?
C58 C586 1.633(7) . ?
C58 C585 1.695(6) . ?
C61 C62 1.380(2) . ?
C61 C66 1.387(2) . ?
C62 C63 1.396(2) . ?
C62 H62 0.916(17) . ?
C63 C64 1.387(2) . ?
C63 C68 1.529(2) . ?
C64 C65 1.397(2) . ?
C64 H64 0.932(18) . ?
C65 C66 1.390(2) . ?
C65 C67 1.533(2) . ?
C66 H66 0.930(18) . ?
C67 C672 1.524(3) . ?
C67 C671 1.525(3) . ?
C67 C673 1.532(2) . ?
C68 C682 1.523(3) . ?
C68 C683 1.525(2) . ?
C68 C681 1.527(3) . ?
C171 H17C 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17A 0.9800 . ?
C172 H17F 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17D 0.9800 . ?
C173 H17G 0.9800 . ?
C173 H17H 0.9800 . ?
C173 H17I 0.9800 . ?
C181 H18C 0.97(2) . ?
C181 H18B 0.97(2) . ?
C181 H18A 0.97(2) . ?
C182 H18E 0.95(2) . ?
C182 H18F 0.98(2) . ?
C182 H18D 0.99(2) . ?
C183 H18I 1.00(2) . ?
C183 H18G 0.95(2) . ?
C183 H18H 1.00(2) . ?
C271 H27C 0.97(2) . ?
C271 H27A 0.99(2) . ?
C271 H27B 0.99(2) . ?
C272 H27F 0.97(2) . ?
C272 H27E 0.98(2) . ?
C272 H27D 0.94(2) . ?
C273 H27I 0.95(3) . ?
C273 H27H 0.98(2) . ?
C273 H27G 1.01(3) . ?
C281 H28C 0.94(2) . ?
C281 H28B 0.98(2) . ?
C281 H28A 0.96(2) . ?
C282 H28F 0.99(2) . ?
C282 H28D 0.97(2) . ?
C282 H28E 0.99(2) . ?
C283 H28H 0.97(2) . ?
C283 H28G 0.97(2) . ?
C283 H28I 1.00(2) . ?
C371 H37C 1.00(2) . ?
C371 H37A 0.98(2) . ?
C371 H37B 0.98(2) . ?
C372 H37F 1.03(2) . ?
C372 H37D 0.97(2) . ?
C372 H37E 0.95(2) . ?
C373 H37I 1.02(2) . ?
C373 H37H 0.95(2) . ?
C373 H37G 1.02(2) . ?
C381 H38A 0.9800 . ?
C381 H38B 0.9800 . ?
C381 H38C 0.9800 . ?
C382 H38D 0.9800 . ?
C382 H38E 0.9800 . ?
C382 H38F 0.9800 . ?
C383 H38G 0.9800 . ?
C383 H38H 0.9800 . ?
C383 H38I 0.9800 . ?
C384 H38J 0.9800 . ?
C384 H38K 0.9800 . ?
C384 H38L 0.9800 . ?
C385 H38M 0.9800 . ?
C385 H38N 0.9800 . ?
C385 H38O 0.9800 . ?
C386 H38P 0.9800 . ?
C386 H38Q 0.9800 . ?
C386 H38R 0.9800 . ?
C471 H47C 1.03(2) . ?
C471 H47B 0.96(2) . ?
C471 H47A 0.98(2) . ?
C472 H47E 0.99(2) . ?
C472 H47D 1.02(2) . ?
C472 H47F 1.00(2) . ?
C473 H47G 1.00(3) . ?
C473 H47I 0.97(3) . ?
C473 H47H 0.95(2) . ?
C481 H48C 0.97(2) . ?
C481 H48B 0.99(2) . ?
C481 H48A 0.96(2) . ?
C482 H48E 0.98(2) . ?
C482 H48D 0.99(2) . ?
C482 H48F 0.97(2) . ?
C483 H48I 0.99(2) . ?
C483 H48H 0.95(2) . ?
C483 H48G 1.00(2) . ?
C571 H57C 1.02(3) . ?
C571 H57B 0.95(2) . ?
C571 H57A 0.94(3) . ?
C572 H57F 0.94(3) . ?
C572 H57E 0.99(3) . ?
C572 H57D 0.97(3) . ?
C573 H57I 0.93(2) . ?
C573 H57H 0.98(2) . ?
C573 H57G 0.97(2) . ?
C581 H58A 0.9800 . ?
C581 H58B 0.9800 . ?
C581 H58C 0.9800 . ?
C582 H58D 0.9800 . ?
C582 H58E 0.9800 . ?
C582 H58F 0.9800 . ?
C583 H58G 0.9800 . ?
C583 H58H 0.9800 . ?
C583 H58I 0.9800 . ?
C584 H58J 0.9800 . ?
C584 H58K 0.9800 . ?
C584 H58L 0.9800 . ?
C585 H58M 0.9800 . ?
C585 H58N 0.9800 . ?
C585 H58O 0.9800 . ?
C586 H58P 0.9800 . ?
C586 H58Q 0.9800 . ?
C586 H58R 0.9800 . ?
C671 H67C 0.97(2) . ?
C671 H67B 0.99(2) . ?
C671 H67A 0.95(2) . ?
C672 H67D 0.96(2) . ?
C672 H67F 0.99(2) . ?
C672 H67E 0.96(2) . ?
C673 H67I 1.00(3) . ?
C673 H67G 0.93(2) . ?
C673 H67H 0.97(2) . ?
C681 H68C 0.98(3) . ?
C681 H68B 0.96(3) . ?
C681 H68A 0.98(3) . ?
C682 H68F 0.9800 . ?
C682 H68E 0.9800 . ?
C682 H68D 0.9800 . ?
C683 H68I 0.95(2) . ?
C683 H68G 0.96(2) . ?
C683 H68H 1.00(2) . ?
C91 Cl3 1.605(6) . ?
C91 Cl2 1.685(15) . ?
C91 Cl1 1.732(2) . ?
C91 Cl21 1.752(4) . ?
C91 Cl31 1.775(3) . ?
C91 D91 0.92(2) . ?
N91 C93 1.124(3) . ?
C92 C93 1.451(3) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
N92 C95 1.135(5) . ?
C94 C95 1.448(4) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
N93 C97 1.132(9) . ?
C96 C97 1.390(9) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 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
O3 Mo O2 86.82(4) . . ?
O3 Mo N1 163.66(4) . . ?
O2 Mo N1 99.80(4) . . ?
O3 Mo N3 77.14(4) . . ?
O2 Mo N3 161.54(5) . . ?
N1 Mo N3 98.08(5) . . ?
O3 Mo N2 100.66(4) . . ?
O2 Mo N2 77.07(4) . . ?
N1 Mo N2 95.40(4) . . ?
N3 Mo N2 96.77(5) . . ?
O3 Mo O1 88.57(4) . . ?
O2 Mo O1 89.50(4) . . ?
N1 Mo O1 76.65(4) . . ?
N3 Mo O1 99.05(5) . . ?
N2 Mo O1 163.13(5) . . ?
C11 O1 Mo 118.66(9) . . ?
C12 N1 C41 114.69(11) . . ?
C12 N1 Mo 117.65(9) . . ?
C41 N1 Mo 127.17(9) . . ?
C21 O2 Mo 118.44(9) . . ?
C22 N2 C51 114.94(11) . . ?
C22 N2 Mo 116.68(9) . . ?
C51 N2 Mo 128.19(9) . . ?
C31 O3 Mo 118.33(9) . . ?
C32 N3 C61 116.81(11) . . ?
C32 N3 Mo 117.01(9) . . ?
C61 N3 Mo 125.94(9) . . ?
O1 C11 C12 114.79(12) . . ?
O1 C11 C16 124.79(13) . . ?
C12 C11 C16 120.39(13) . . ?
N1 C12 C13 126.67(13) . . ?
N1 C12 C11 112.05(12) . . ?
C13 C12 C11 121.11(13) . . ?
C14 C13 C12 119.37(13) . . ?
C14 C13 H13 120.8(11) . . ?
C12 C13 H13 119.8(11) . . ?
C13 C14 C15 118.40(14) . . ?
C13 C14 C18 122.99(13) . . ?
C15 C14 C18 118.62(13) . . ?
C16 C15 C14 124.23(14) . . ?
C16 C15 H15 117.0(11) . . ?
C14 C15 H15 118.8(11) . . ?
C15 C16 C11 116.50(14) . . ?
C15 C16 C17 122.56(15) . . ?
C11 C16 C17 120.94(14) . . ?
C172 C17 C16 109.3(2) . . ?
C172 C17 C171 107.5(2) . . ?
C16 C17 C171 111.72(15) . . ?
C172 C17 C173 110.6(2) . . ?
C16 C17 C173 108.64(19) . . ?
C171 C17 C173 109.1(2) . . ?
C181 C18 C14 111.99(13) . . ?
C181 C18 C182 107.98(15) . . ?
C14 C18 C182 109.67(13) . . ?
C181 C18 C183 108.61(15) . . ?
C14 C18 C183 108.92(14) . . ?
C182 C18 C183 109.64(14) . . ?
O2 C21 C22 115.23(12) . . ?
O2 C21 C26 123.81(13) . . ?
C22 C21 C26 120.95(13) . . ?
N2 C22 C21 112.00(12) . . ?
N2 C22 C23 127.12(13) . . ?
C21 C22 C23 120.68(13) . . ?
C24 C23 C22 119.61(14) . . ?
C24 C23 H23 121.5(10) . . ?
C22 C23 H23 118.9(10) . . ?
C23 C24 C25 118.23(14) . . ?
C23 C24 C28 122.24(14) . . ?
C25 C24 C28 119.53(13) . . ?
C26 C25 C24 124.14(13) . . ?
C26 C25 H25 120.7(11) . . ?
C24 C25 H25 115.1(11) . . ?
C25 C26 C21 116.40(13) . . ?
C25 C26 C27 123.72(13) . . ?
C21 C26 C27 119.88(13) . . ?
C273 C27 C272 109.22(16) . . ?
C273 C27 C26 111.70(15) . . ?
C272 C27 C26 109.59(14) . . ?
C273 C27 C271 107.43(15) . . ?
C272 C27 C271 109.27(16) . . ?
C26 C27 C271 109.58(14) . . ?
C281 C28 C283 108.24(15) . . ?
C281 C28 C282 108.34(15) . . ?
C283 C28 C282 108.48(14) . . ?
C281 C28 C24 111.94(13) . . ?
C283 C28 C24 110.17(13) . . ?
C282 C28 C24 109.59(14) . . ?
O3 C31 C36 123.87(13) . . ?
O3 C31 C32 115.14(12) . . ?
C36 C31 C32 120.97(13) . . ?
C33 C32 N3 127.46(14) . . ?
C33 C32 C31 120.61(13) . . ?
N3 C32 C31 111.72(12) . . ?
C34 C33 C32 119.45(15) . . ?
C34 C33 H33 122.6(11) . . ?
C32 C33 H33 118.0(11) . . ?
C33 C34 C35 118.44(14) . . ?
C33 C34 C38 119.93(15) . . ?
C35 C34 C38 121.62(14) . . ?
C36 C35 C34 124.30(14) . . ?
C36 C35 H35 117.0(12) . . ?
C34 C35 H35 118.7(12) . . ?
C35 C36 C31 116.22(14) . . ?
C35 C36 C37 123.36(13) . . ?
C31 C36 C37 120.42(13) . . ?
C371 C37 C36 109.85(15) . . ?
C371 C37 C372 110.40(16) . . ?
C36 C37 C372 109.46(14) . . ?
C371 C37 C373 108.16(15) . . ?
C36 C37 C373 111.58(14) . . ?
C372 C37 C373 107.36(15) . . ?
C386 C38 C34 116.9(6) . . ?
C383 C38 C34 110.92(14) . . ?
C383 C38 C382 108.95(17) . . ?
C34 C38 C382 112.06(15) . . ?
C383 C38 C381 110.11(18) . . ?
C34 C38 C381 107.80(15) . . ?
C382 C38 C381 106.91(15) . . ?
C386 C38 C384 113.0(8) . . ?
C34 C38 C384 107.2(4) . . ?
C386 C38 C385 109.9(8) . . ?
C34 C38 C385 112.6(4) . . ?
C384 C38 C385 95.1(7) . . ?
C46 C41 C42 121.46(13) . . ?
C46 C41 N1 120.82(12) . . ?
C42 C41 N1 117.51(12) . . ?
C43 C42 C41 120.06(13) . . ?
C43 C42 H42 121.5(11) . . ?
C41 C42 H42 118.4(11) . . ?
C42 C43 C44 117.86(13) . . ?
C42 C43 C48 122.02(13) . . ?
C44 C43 C48 120.12(13) . . ?
C45 C44 C43 122.80(13) . . ?
C45 C44 H44 117.9(11) . . ?
C43 C44 H44 119.3(11) . . ?
C44 C45 C46 117.97(13) . . ?
C44 C45 C47 121.90(13) . . ?
C46 C45 C47 119.85(13) . . ?
C41 C46 C45 119.79(13) . . ?
C41 C46 H46 119.8(11) . . ?
C45 C46 H46 120.4(11) . . ?
C472 C47 C471 108.63(16) . . ?
C472 C47 C473 108.60(15) . . ?
C471 C47 C473 107.79(17) . . ?
C472 C47 C45 112.40(14) . . ?
C471 C47 C45 107.47(13) . . ?
C473 C47 C45 111.81(13) . . ?
C482 C48 C43 111.77(12) . . ?
C482 C48 C483 109.09(14) . . ?
C43 C48 C483 108.66(14) . . ?
C482 C48 C481 108.04(15) . . ?
C43 C48 C481 109.33(13) . . ?
C483 C48 C481 109.95(14) . . ?
C56 C51 C52 121.09(13) . . ?
C56 C51 N2 117.76(12) . . ?
C52 C51 N2 120.95(12) . . ?
C51 C52 C53 119.65(14) . . ?
C51 C52 H52 117.7(10) . . ?
C53 C52 H52 122.5(10) . . ?
C54 C53 C52 118.36(14) . . ?
C54 C53 C58 120.46(14) . . ?
C52 C53 C58 121.00(14) . . ?
C53 C54 C55 122.57(14) . . ?
C53 C54 H54 118.1(12) . . ?
C55 C54 H54 119.3(12) . . ?
C56 C55 C54 118.04(14) . . ?
C56 C55 C57 122.27(14) . . ?
C54 C55 C57 119.69(14) . . ?
C51 C56 C55 120.25(14) . . ?
C51 C56 H56 118.2(11) . . ?
C55 C56 H56 121.5(11) . . ?
C573 C57 C571 108.36(18) . . ?
C573 C57 C572 109.20(17) . . ?
C571 C57 C572 109.04(18) . . ?
C573 C57 C55 111.60(14) . . ?
C571 C57 C55 109.75(14) . . ?
C572 C57 C55 108.85(17) . . ?
C581 C58 C583 113.6(2) . . ?
C584 C58 C53 119.5(3) . . ?
C581 C58 C53 109.52(16) . . ?
C583 C58 C53 110.12(15) . . ?
C581 C58 C582 108.9(2) . . ?
C583 C58 C582 105.2(2) . . ?
C53 C58 C582 109.40(16) . . ?
C584 C58 C586 112.0(4) . . ?
C53 C58 C586 106.6(3) . . ?
C584 C58 C585 108.1(4) . . ?
C53 C58 C585 111.5(2) . . ?
C586 C58 C585 96.9(4) . . ?
C62 C61 C66 121.35(14) . . ?
C62 C61 N3 120.45(13) . . ?
C66 C61 N3 118.15(13) . . ?
C61 C62 C63 119.84(14) . . ?
C61 C62 H62 117.9(11) . . ?
C63 C62 H62 122.2(11) . . ?
C64 C63 C62 118.09(14) . . ?
C64 C63 C68 121.93(14) . . ?
C62 C63 C68 119.69(14) . . ?
C63 C64 C65 122.79(14) . . ?
C63 C64 H64 118.5(11) . . ?
C65 C64 H64 118.7(11) . . ?
C66 C65 C64 117.79(14) . . ?
C66 C65 C67 122.39(14) . . ?
C64 C65 C67 119.81(14) . . ?
C61 C66 C65 120.07(14) . . ?
C61 C66 H66 117.6(11) . . ?
C65 C66 H66 122.3(11) . . ?
C672 C67 C671 108.80(17) . . ?
C672 C67 C673 109.32(16) . . ?
C671 C67 C673 108.31(17) . . ?
C672 C67 C65 108.08(15) . . ?
C671 C67 C65 112.13(14) . . ?
C673 C67 C65 110.17(15) . . ?
C682 C68 C683 109.87(16) . . ?
C682 C68 C681 108.98(17) . . ?
C683 C68 C681 107.74(15) . . ?
C682 C68 C63 106.50(13) . . ?
C683 C68 C63 111.34(13) . . ?
C681 C68 C63 112.39(15) . . ?
C17 C171 H17C 109.5 . . ?
C17 C171 H17B 109.5 . . ?
H17C C171 H17B 109.5 . . ?
C17 C171 H17A 109.5 . . ?
H17C C171 H17A 109.5 . . ?
H17B C171 H17A 109.5 . . ?
C17 C172 H17F 109.5 . . ?
C17 C172 H17E 109.5 . . ?
H17F C172 H17E 109.5 . . ?
C17 C172 H17D 109.5 . . ?
H17F C172 H17D 109.5 . . ?
H17E C172 H17D 109.5 . . ?
C17 C173 H17G 109.5 . . ?
C17 C173 H17H 109.5 . . ?
H17G C173 H17H 109.5 . . ?
C17 C173 H17I 109.5 . . ?
H17G C173 H17I 109.5 . . ?
H17H C173 H17I 109.5 . . ?
C18 C181 H18C 110.6(12) . . ?
C18 C181 H18B 112.2(13) . . ?
H18C C181 H18B 109.1(17) . . ?
C18 C181 H18A 108.1(12) . . ?
H18C C181 H18A 108.6(17) . . ?
H18B C181 H18A 108.1(17) . . ?
C18 C182 H18E 109.3(12) . . ?
C18 C182 H18F 111.6(12) . . ?
H18E C182 H18F 105.6(17) . . ?
C18 C182 H18D 110.8(13) . . ?
H18E C182 H18D 112.1(17) . . ?
H18F C182 H18D 107.4(17) . . ?
C18 C183 H18I 113.9(13) . . ?
C18 C183 H18G 110.2(13) . . ?
H18I C183 H18G 106.4(18) . . ?
C18 C183 H18H 112.2(12) . . ?
H18I C183 H18H 107.0(17) . . ?
H18G C183 H18H 106.9(18) . . ?
C27 C271 H27C 109.7(13) . . ?
C27 C271 H27A 110.7(12) . . ?
H27C C271 H27A 111.0(18) . . ?
C27 C271 H27B 110.0(13) . . ?
H27C C271 H27B 106.9(19) . . ?
H27A C271 H27B 108.5(18) . . ?
C27 C272 H27F 110.5(14) . . ?
C27 C272 H27E 109.9(13) . . ?
H27F C272 H27E 109.7(19) . . ?
C27 C272 H27D 111.0(13) . . ?
H27F C272 H27D 106.5(19) . . ?
H27E C272 H27D 109.1(19) . . ?
C27 C273 H27I 111.7(15) . . ?
C27 C273 H27H 107.8(14) . . ?
H27I C273 H27H 110(2) . . ?
C27 C273 H27G 112.2(15) . . ?
H27I C273 H27G 106(2) . . ?
H27H C273 H27G 109(2) . . ?
C28 C281 H28C 111.2(14) . . ?
C28 C281 H28B 112.2(13) . . ?
H28C C281 H28B 105.1(18) . . ?
C28 C281 H28A 113.0(12) . . ?
H28C C281 H28A 106.1(18) . . ?
H28B C281 H28A 108.9(17) . . ?
C28 C282 H28F 113.2(13) . . ?
C28 C282 H28D 111.9(13) . . ?
H28F C282 H28D 105.7(18) . . ?
C28 C282 H28E 108.8(13) . . ?
H28F C282 H28E 109.3(18) . . ?
H28D C282 H28E 107.8(18) . . ?
C28 C283 H28H 111.4(12) . . ?
C28 C283 H28G 109.4(12) . . ?
H28H C283 H28G 108.9(17) . . ?
C28 C283 H28I 111.8(12) . . ?
H28H C283 H28I 108.3(17) . . ?
H28G C283 H28I 106.9(17) . . ?
C37 C371 H37C 109.3(13) . . ?
C37 C371 H37A 110.7(13) . . ?
H37C C371 H37A 109.0(19) . . ?
C37 C371 H37B 109.7(13) . . ?
H37C C371 H37B 108.1(18) . . ?
H37A C371 H37B 109.9(18) . . ?
C37 C372 H37F 110.4(13) . . ?
C37 C372 H37D 111.0(12) . . ?
H37F C372 H37D 110.5(18) . . ?
C37 C372 H37E 109.7(13) . . ?
H37F C372 H37E 108.7(18) . . ?
H37D C372 H37E 106.4(18) . . ?
C37 C373 H37I 112.8(13) . . ?
C37 C373 H37H 107.8(14) . . ?
H37I C373 H37H 106.7(19) . . ?
C37 C373 H37G 110.6(12) . . ?
H37I C373 H37G 109.8(18) . . ?
H37H C373 H37G 108.9(18) . . ?
C38 C381 H38A 109.5 . . ?
C38 C381 H38B 109.5 . . ?
H38A C381 H38B 109.5 . . ?
C38 C381 H38C 109.5 . . ?
H38A C381 H38C 109.5 . . ?
H38B C381 H38C 109.5 . . ?
C38 C382 H38D 109.5 . . ?
C38 C382 H38E 109.5 . . ?
H38D C382 H38E 109.5 . . ?
C38 C382 H38F 109.5 . . ?
H38D C382 H38F 109.5 . . ?
H38E C382 H38F 109.5 . . ?
C38 C383 H38G 109.5 . . ?
C38 C383 H38H 109.5 . . ?
H38G C383 H38H 109.5 . . ?
C38 C383 H38I 109.5 . . ?
H38G C383 H38I 109.5 . . ?
H38H C383 H38I 109.5 . . ?
C38 C384 H38J 109.5 . . ?
C38 C384 H38K 109.5 . . ?
H38J C384 H38K 109.5 . . ?
C38 C384 H38L 109.5 . . ?
H38J C384 H38L 109.5 . . ?
H38K C384 H38L 109.5 . . ?
C38 C385 H38M 109.5 . . ?
C38 C385 H38N 109.5 . . ?
H38M C385 H38N 109.5 . . ?
C38 C385 H38O 109.5 . . ?
H38M C385 H38O 109.5 . . ?
H38N C385 H38O 109.5 . . ?
C38 C386 H38P 109.5 . . ?
C38 C386 H38Q 109.5 . . ?
H38P C386 H38Q 109.5 . . ?
C38 C386 H38R 109.5 . . ?
H38P C386 H38R 109.5 . . ?
H38Q C386 H38R 109.5 . . ?
C47 C471 H47C 110.2(13) . . ?
C47 C471 H47B 105.8(14) . . ?
H47C C471 H47B 113.6(19) . . ?
C47 C471 H47A 108.7(13) . . ?
H47C C471 H47A 109.7(18) . . ?
H47B C471 H47A 108.7(19) . . ?
C47 C472 H47E 113.0(14) . . ?
C47 C472 H47D 109.3(13) . . ?
H47E C472 H47D 105.1(18) . . ?
C47 C472 H47F 111.1(13) . . ?
H47E C472 H47F 112.0(19) . . ?
H47D C472 H47F 105.9(18) . . ?
C47 C473 H47G 110.5(14) . . ?
C47 C473 H47I 114.4(15) . . ?
H47G C473 H47I 110(2) . . ?
C47 C473 H47H 106.8(13) . . ?
H47G C473 H47H 106.0(19) . . ?
H47I C473 H47H 109(2) . . ?
C48 C481 H48C 110.9(12) . . ?
C48 C481 H48B 111.2(12) . . ?
H48C C481 H48B 107.8(17) . . ?
C48 C481 H48A 110.4(12) . . ?
H48C C481 H48A 107.3(17) . . ?
H48B C481 H48A 109.1(16) . . ?
C48 C482 H48E 112.6(13) . . ?
C48 C482 H48D 112.2(12) . . ?
H48E C482 H48D 108.0(17) . . ?
C48 C482 H48F 111.9(13) . . ?
H48E C482 H48F 105.7(17) . . ?
H48D C482 H48F 106.0(17) . . ?
C48 C483 H48I 111.8(12) . . ?
C48 C483 H48H 111.2(13) . . ?
H48I C483 H48H 106.8(18) . . ?
C48 C483 H48G 108.9(12) . . ?
H48I C483 H48G 108.9(18) . . ?
H48H C483 H48G 109.2(18) . . ?
C57 C571 H57C 109.2(14) . . ?
C57 C571 H57B 107.9(14) . . ?
H57C C571 H57B 109(2) . . ?
C57 C571 H57A 111.4(15) . . ?
H57C C571 H57A 108(2) . . ?
H57B C571 H57A 111(2) . . ?
C57 C572 H57F 109.9(15) . . ?
C57 C572 H57E 107.2(16) . . ?
H57F C572 H57E 110(2) . . ?
C57 C572 H57D 109.0(16) . . ?
H57F C572 H57D 109(2) . . ?
H57E C572 H57D 112(2) . . ?
C57 C573 H57I 107.9(15) . . ?
C57 C573 H57H 110.8(14) . . ?
H57I C573 H57H 108(2) . . ?
C57 C573 H57G 111.1(13) . . ?
H57I C573 H57G 106.4(19) . . ?
H57H C573 H57G 112.3(19) . . ?
C58 C581 H58A 109.5 . . ?
C58 C581 H58B 109.5 . . ?
H58A C581 H58B 109.5 . . ?
C58 C581 H58C 109.5 . . ?
H58A C581 H58C 109.5 . . ?
H58B C581 H58C 109.5 . . ?
C58 C582 H58D 109.5 . . ?
C58 C582 H58E 109.5 . . ?
H58D C582 H58E 109.5 . . ?
C58 C582 H58F 109.5 . . ?
H58D C582 H58F 109.5 . . ?
H58E C582 H58F 109.5 . . ?
C58 C583 H58G 109.5 . . ?
C58 C583 H58H 109.5 . . ?
H58G C583 H58H 109.5 . . ?
C58 C583 H58I 109.5 . . ?
H58G C583 H58I 109.5 . . ?
H58H C583 H58I 109.5 . . ?
C58 C584 H58J 109.5 . . ?
C58 C584 H58K 109.5 . . ?
H58J C584 H58K 109.5 . . ?
C58 C584 H58L 109.5 . . ?
H58J C584 H58L 109.5 . . ?
H58K C584 H58L 109.5 . . ?
C58 C585 H58M 109.5 . . ?
C58 C585 H58N 109.5 . . ?
H58M C585 H58N 109.5 . . ?
C58 C585 H58O 109.5 . . ?
H58M C585 H58O 109.5 . . ?
H58N C585 H58O 109.5 . . ?
C58 C586 H58P 109.5 . . ?
C58 C586 H58Q 109.5 . . ?
H58P C586 H58Q 109.5 . . ?
C58 C586 H58R 109.5 . . ?
H58P C586 H58R 109.5 . . ?
H58Q C586 H58R 109.5 . . ?
C67 C671 H67C 112.4(13) . . ?
C67 C671 H67B 111.4(13) . . ?
H67C C671 H67B 109.3(18) . . ?
C67 C671 H67A 109.1(13) . . ?
H67C C671 H67A 108.8(18) . . ?
H67B C671 H67A 105.7(18) . . ?
C67 C672 H67D 108.7(14) . . ?
C67 C672 H67F 111.6(13) . . ?
H67D C672 H67F 108.1(18) . . ?
C67 C672 H67E 110.7(13) . . ?
H67D C672 H67E 111.0(19) . . ?
H67F C672 H67E 106.6(18) . . ?
C67 C673 H67I 112.8(14) . . ?
C67 C673 H67G 112.2(15) . . ?
H67I C673 H67G 108(2) . . ?
C67 C673 H67H 110.7(14) . . ?
H67I C673 H67H 107(2) . . ?
H67G C673 H67H 106(2) . . ?
C68 C681 H68C 110.6(17) . . ?
C68 C681 H68B 108.4(15) . . ?
H68C C681 H68B 110(2) . . ?
C68 C681 H68A 106.4(14) . . ?
H68C C681 H68A 112(2) . . ?
H68B C681 H68A 109(2) . . ?
C68 C682 H68F 109.5 . . ?
C68 C682 H68E 109.5 . . ?
H68F C682 H68E 109.5 . . ?
C68 C682 H68D 109.5 . . ?
H68F C682 H68D 109.5 . . ?
H68E C682 H68D 109.5 . . ?
C68 C683 H68I 112.5(14) . . ?
C68 C683 H68G 110.5(14) . . ?
H68I C683 H68G 107(2) . . ?
C68 C683 H68H 109.9(12) . . ?
H68I C683 H68H 109.5(18) . . ?
H68G C683 H68H 107.2(18) . . ?
Cl3 C91 Cl2 102.7(8) . . ?
Cl3 C91 Cl1 103.4(3) . . ?
Cl2 C91 Cl1 100.3(4) . . ?
Cl1 C91 Cl21 112.82(15) . . ?
Cl1 C91 Cl31 111.36(16) . . ?
Cl21 C91 Cl31 112.85(16) . . ?
Cl3 C91 D91 124.8(16) . . ?
Cl2 C91 D91 114.8(18) . . ?
Cl1 C91 D91 107.7(15) . . ?
Cl21 C91 D91 107.8(16) . . ?
Cl31 C91 D91 103.6(15) . . ?
C93 C92 H92A 109.5 . . ?
C93 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C93 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N91 C93 C92 179.0(3) . . ?
C95 C94 H94A 109.5 . . ?
C95 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C95 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N92 C95 C94 176.6(4) . . ?
C97 C96 H96A 109.5 . . ?
C97 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C97 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N93 C97 C96 177.9(10) . . ?

_refine_diff_density_max         0.902
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_ANE_205
_database_code_depnum_ccdc_archive 'CCDC 1862123'
_audit_update_record             
;
2018-08-15 deposited with the CCDC.
2018-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
2-(4-trifluoromethylphenylimino)-4,6-di-tert-butyl-1,2-benzoquinone
_chemical_name_common            
;
CF3Phiq
;
_chemical_melting_point          .
_chemical_formula_moiety         'C21 H24 F3 N O'
_chemical_formula_sum            'C21 H24 F3 N O'
_chemical_formula_weight         363.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.6486(9)
_cell_length_b                   10.2739(5)
_cell_length_c                   17.2886(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.788(2)
_cell_angle_gamma                90
_cell_volume                     1878.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    17984
_cell_measurement_theta_min      2.310
_cell_measurement_theta_max      28.3405

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   0.711000
_exptl_transmission_factor_max   0.745700
_exptl_crystal_size_max          0.472
_exptl_crystal_size_mid          0.338
_exptl_crystal_size_min          0.164
_exptl_absorpt_coefficient_mu    0.099
_shelx_estimated_absorpt_T_min   0.711000
_shelx_estimated_absorpt_T_max   0.745700
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.711000
_exptl_absorpt_correction_T_max  0.745700
_exptl_absorpt_process_details   
;
L. Krause, R. Herbst-Irmer, G. M. Sheldrick & D. Stalke. J. Appl.
Cryst., 2015, 48, 3.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_recrystallization_method 
'Crystals were deposited from a solution of the material dissolvedin hexanes at -30C.'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa X8-APEX-II'
_diffrn_measurement_method       'combination of ω and φ-scans '
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            32290
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.926
_diffrn_reflns_theta_max         28.409
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4710
_reflns_number_gt                3950
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX-3 (Bruker, 2015)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2015)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2015)'
_computing_structure_solution    'SHELXT-2014/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker XP (Bruker, 2015)'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0517P)²+0.5899P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4710
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.1013
_refine_ls_wR_factor_gt          0.0965
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O -0.15807(7) 0.29615(8) 0.57112(4) 0.02046(17) Uani 1 1 d . . . . .
C11 C -0.06366(10) 0.29820(10) 0.53803(6) 0.0150(2) Uani 1 1 d . . . . .
F3 F 0.56911(7) 0.61559(9) 0.81996(5) 0.0443(2) Uani 1 1 d . . . . .
F2 F 0.46224(9) 0.58664(11) 0.91444(5) 0.0531(3) Uani 1 1 d . . . . .
F1 F 0.43956(8) 0.76105(8) 0.84872(6) 0.0460(2) Uani 1 1 d . . . . .
C12 C 0.05457(10) 0.36685(10) 0.57618(6) 0.0154(2) Uani 1 1 d . . . . .
C13 C 0.15472(10) 0.39555(10) 0.52882(6) 0.0161(2) Uani 1 1 d . . . . .
H13 H 0.2237(13) 0.4498(13) 0.5509(8) 0.020(3) Uiso 1 1 d . . . . .
C14 C 0.15471(9) 0.34090(10) 0.45816(6) 0.0145(2) Uani 1 1 d . . . . .
C15 C 0.04760(10) 0.25971(10) 0.42643(6) 0.0155(2) Uani 1 1 d . . . . .
H15 H 0.0531(13) 0.2200(13) 0.3761(8) 0.021(3) Uiso 1 1 d . . . . .
C16 C -0.05701(10) 0.23682(10) 0.46115(6) 0.0147(2) Uani 1 1 d . . . . .
C17 C -0.16708(10) 0.15291(10) 0.42544(6) 0.0168(2) Uani 1 1 d . . . . .
H17C H -0.1171(15) -0.0140(16) 0.4936(9) 0.035(4) Uiso 1 1 d . . . . .
H17I H -0.0611(15) 0.0320(15) 0.3579(9) 0.030(4) Uiso 1 1 d . . . . .
H17H H -0.2090(14) 0.0361(15) 0.3282(8) 0.030(4) Uiso 1 1 d . . . . .
H17G H -0.1252(15) 0.1551(16) 0.3100(9) 0.033(4) Uiso 1 1 d . . . . .
H17F H -0.2741(15) 0.3080(15) 0.3732(9) 0.032(4) Uiso 1 1 d . . . . .
H17E H -0.3139(14) 0.2726(15) 0.4540(9) 0.027(4) Uiso 1 1 d . . . . .
H17D H -0.3554(15) 0.1804(15) 0.3815(9) 0.032(4) Uiso 1 1 d . . . . .
H17B H -0.2134(14) 0.0757(15) 0.5313(9) 0.030(4) Uiso 1 1 d . . . . .
H17A H -0.2605(15) -0.0132(16) 0.4567(9) 0.036(4) Uiso 1 1 d . . . . .
C18 C 0.26490(10) 0.35285(10) 0.41005(6) 0.0160(2) Uani 1 1 d . . . . .
H18I H 0.2925(14) 0.4158(14) 0.2976(8) 0.026(4) Uiso 1 1 d . . . . .
H18H H 0.1773(15) 0.4894(15) 0.3308(9) 0.029(4) Uiso 1 1 d . . . . .
H18G H 0.1618(14) 0.3426(15) 0.2983(8) 0.028(4) Uiso 1 1 d . . . . .
H18F H 0.2612(15) 0.1546(15) 0.3791(9) 0.030(4) Uiso 1 1 d . . . . .
H18E H 0.3926(15) 0.2215(14) 0.3740(9) 0.028(4) Uiso 1 1 d . . . . .
H18D H 0.3560(13) 0.1824(14) 0.4564(9) 0.025(3) Uiso 1 1 d . . . . .
H18C H 0.4374(14) 0.4459(15) 0.4144(9) 0.030(4) Uiso 1 1 d . . . . .
H18B H 0.4038(14) 0.4099(14) 0.4989(9) 0.027(4) Uiso 1 1 d . . . . .
H18A H 0.3343(14) 0.5328(15) 0.4513(9) 0.029(4) Uiso 1 1 d . . . . .
C171 C -0.19216(12) 0.04300(11) 0.48190(7) 0.0228(2) Uani 1 1 d . . . . .
C27 C 0.45473(11) 0.63301(12) 0.84225(7) 0.0242(2) Uani 1 1 d . . . . .
C26 C 0.28223(11) 0.40556(11) 0.69550(6) 0.0197(2) Uani 1 1 d . . . . .
H26 H 0.3022(13) 0.3331(14) 0.6655(8) 0.023(3) Uiso 1 1 d . . . . .
C25 C 0.37875(11) 0.46619(11) 0.74291(6) 0.0198(2) Uani 1 1 d . . . . .
H25 H 0.4647(14) 0.4354(14) 0.7441(8) 0.028(4) Uiso 1 1 d . . . . .
C24 C 0.35204(10) 0.57071(11) 0.78885(6) 0.0185(2) Uani 1 1 d . . . . .
C23 C 0.22864(11) 0.61378(11) 0.78881(6) 0.0192(2) Uani 1 1 d . . . . .
H23 H 0.2105(14) 0.6851(14) 0.8209(9) 0.026(4) Uiso 1 1 d . . . . .
C22 C 0.13216(11) 0.55230(11) 0.74228(6) 0.0195(2) Uani 1 1 d . . . . .
H22 H 0.0447(14) 0.5812(14) 0.7412(8) 0.027(4) Uiso 1 1 d . . . . .
C21 C 0.15813(10) 0.44964(11) 0.69365(6) 0.0177(2) Uani 1 1 d . . . . .
C172 C -0.28697(11) 0.23598(12) 0.40787(7) 0.0226(2) Uani 1 1 d . . . . .
C173 C -0.13755(12) 0.08975(13) 0.34968(7) 0.0258(3) Uani 1 1 d . . . . .
C181 C 0.36742(11) 0.44379(12) 0.44745(7) 0.0226(2) Uani 1 1 d . . . . .
C182 C 0.32290(11) 0.21713(11) 0.40403(7) 0.0224(2) Uani 1 1 d . . . . .
C183 C 0.21913(11) 0.40392(13) 0.32820(7) 0.0224(2) Uani 1 1 d . . . . .
N N 0.05433(9) 0.39086(9) 0.64915(5) 0.01835(19) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O C11 1.2143(13) . ?
C11 C16 1.4803(14) . ?
C11 C12 1.5236(14) . ?
F3 C27 1.3323(14) . ?
F2 C27 1.3294(14) . ?
F1 C27 1.3317(15) . ?
C12 N 1.2857(13) . ?
C12 C13 1.4495(14) . ?
C13 C14 1.3445(14) . ?
C14 C15 1.4662(14) . ?
C14 C18 1.5212(14) . ?
C15 C16 1.3471(14) . ?
C16 C17 1.5255(14) . ?
C17 C173 1.5273(15) . ?
C17 C172 1.5358(15) . ?
C17 C171 1.5366(15) . ?
C18 C181 1.5218(15) . ?
C18 C182 1.5335(15) . ?
C18 C183 1.5337(15) . ?
C27 C24 1.4897(16) . ?
C26 C25 1.3846(16) . ?
C26 C21 1.3937(15) . ?
C25 C24 1.3850(16) . ?
C24 C23 1.3865(16) . ?
C23 C22 1.3807(16) . ?
C22 C21 1.3967(15) . ?
C21 N 1.4062(14) . ?

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
O C11 C16 123.07(10) . . ?
O C11 C12 119.46(9) . . ?
C16 C11 C12 117.46(9) . . ?
N C12 C13 127.03(10) . . ?
N C12 C11 114.59(9) . . ?
C13 C12 C11 118.36(9) . . ?
C14 C13 C12 120.48(10) . . ?
C13 C14 C15 119.61(9) . . ?
C13 C14 C18 123.08(9) . . ?
C15 C14 C18 117.23(9) . . ?
C16 C15 C14 125.47(10) . . ?
C15 C16 C11 117.10(9) . . ?
C15 C16 C17 123.67(9) . . ?
C11 C16 C17 119.23(9) . . ?
C16 C17 C173 111.16(9) . . ?
C16 C17 C172 110.30(9) . . ?
C173 C17 C172 108.49(9) . . ?
C16 C17 C171 109.94(9) . . ?
C173 C17 C171 107.54(10) . . ?
C172 C17 C171 109.34(9) . . ?
C14 C18 C181 112.22(9) . . ?
C14 C18 C182 107.86(9) . . ?
C181 C18 C182 108.22(9) . . ?
C14 C18 C183 110.52(9) . . ?
C181 C18 C183 108.41(9) . . ?
C182 C18 C183 109.57(9) . . ?
F2 C27 F1 105.64(11) . . ?
F2 C27 F3 105.54(11) . . ?
F1 C27 F3 106.33(10) . . ?
F2 C27 C24 112.71(10) . . ?
F1 C27 C24 112.90(10) . . ?
F3 C27 C24 113.09(10) . . ?
C25 C26 C21 120.19(10) . . ?
C26 C25 C24 120.00(10) . . ?
C25 C24 C23 120.40(10) . . ?
C25 C24 C27 120.21(10) . . ?
C23 C24 C27 119.30(10) . . ?
C22 C23 C24 119.62(10) . . ?
C23 C22 C21 120.64(10) . . ?
C26 C21 C22 119.09(10) . . ?
C26 C21 N 123.70(10) . . ?
C22 C21 N 117.06(10) . . ?
C12 N C21 121.77(9) . . ?

_refine_diff_density_max         0.416
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.042

####################################################################### 
# 
# 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_ane156ago
_database_code_depnum_ccdc_archive 'CCDC 1862124'
_audit_update_record             
;
2018-08-15 deposited with the CCDC.
2018-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Tris(2-(phenylamido)-4,6-di-tert-butylphenoxo)molybdenum(VI) benzene solvate'
_chemical_name_common            
;
(Hap)3Mo . C6H6
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H75 Mo N3 O3, C6 H6'
_chemical_formula_sum            'C66 H81 Mo N3 O3'
_chemical_formula_weight         1060.27

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

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.6829(11)
_cell_length_b                   17.7027(13)
_cell_length_c                   21.1930(15)
_cell_angle_alpha                90
_cell_angle_beta                 94.044(3)
_cell_angle_gamma                90
_cell_volume                     5869.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9880
_cell_measurement_theta_min      2.248
_cell_measurement_theta_max      28.24

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_F_000             2256
_exptl_transmission_factor_min   0.6783
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.562
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.112
_exptl_absorpt_coefficient_mu    0.270
_shelx_estimated_absorpt_T_min   0.863
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6783
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
L. Krause, R. Herbst-Irmer, G. M. Sheldrick & D. Stalke. J. Appl.
Cryst., 2015, 48, 3.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_recrystallization_method 
'Crystals were deposited via slow evaporation from a mixture of benzene and acetonitrile and the compound.'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa X8-APEX-II'
_diffrn_measurement_method       'combination of ω and φ-scans '
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            101828
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.500
_diffrn_reflns_theta_max         28.432
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14696
_reflns_number_gt                11575
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX-3 (Bruker, 2015)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2015)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2015)'
_computing_structure_solution    'SHELXT-2014/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker XP (Bruker, 2015)'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0451P)²+2.1005P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14696
_refine_ls_number_parameters     982
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0901
_refine_ls_wR_factor_gt          0.0798
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo Mo 0.15703(2) 0.74076(2) 0.11206(2) 0.01458(5) Uani 1 1 d . . . . .
O1 O 0.04182(7) 0.71653(6) 0.13915(5) 0.0170(2) Uani 1 1 d . . . . .
O3 O 0.16775(7) 0.64140(6) 0.06823(5) 0.0184(2) Uani 1 1 d . . . . .
O2 O 0.10014(7) 0.78385(7) 0.03246(6) 0.0189(2) Uani 1 1 d . . . . .
N1 N 0.13294(8) 0.82620(7) 0.17104(7) 0.0164(3) Uani 1 1 d . . . . .
N3 N 0.23670(9) 0.68364(7) 0.17257(6) 0.0162(3) Uani 1 1 d . . . . .
N2 N 0.25252(8) 0.79633(8) 0.07418(6) 0.0163(3) Uani 1 1 d . . . . .
C11 C 0.00504(10) 0.76275(9) 0.17884(8) 0.0159(3) Uani 1 1 d . . . . .
C12 C 0.05679(10) 0.82303(9) 0.20089(8) 0.0165(3) Uani 1 1 d . . . . .
C13 C 0.02775(11) 0.87555(10) 0.24348(8) 0.0198(3) Uani 1 1 d . . . . .
C14 C -0.05324(11) 0.86814(9) 0.26409(8) 0.0197(3) Uani 1 1 d . . . . .
C15 C -0.10501(11) 0.80927(10) 0.23922(8) 0.0203(4) Uani 1 1 d . . . . .
C16 C -0.07931(11) 0.75635(9) 0.19598(8) 0.0180(3) Uani 1 1 d . . . . .
C41 C 0.18341(10) 0.89223(9) 0.18453(8) 0.0177(3) Uani 1 1 d . . . . .
C42 C 0.22895(11) 0.89973(10) 0.24271(9) 0.0203(4) Uani 1 1 d . . . . .
C43 C 0.27578(11) 0.96478(10) 0.25584(10) 0.0255(4) Uani 1 1 d . . . . .
C44 C 0.27834(12) 1.02118(11) 0.21133(10) 0.0293(4) Uani 1 1 d . . . . .
C45 C 0.23298(12) 1.01371(10) 0.15334(10) 0.0263(4) Uani 1 1 d . . . . .
C46 C 0.18427(11) 0.94945(10) 0.14009(9) 0.0216(4) Uani 1 1 d . . . . .
C31 C 0.23486(10) 0.59967(9) 0.08825(8) 0.0165(3) Uani 1 1 d . . . . .
C32 C 0.27404(10) 0.61995(9) 0.14745(8) 0.0162(3) Uani 1 1 d . . . . .
C33 C 0.34236(11) 0.57817(9) 0.17520(8) 0.0190(3) Uani 1 1 d . . . . .
C34 C 0.37502(11) 0.51902(9) 0.14244(8) 0.0201(3) Uani 1 1 d . . . . .
C35 C 0.33746(11) 0.50230(10) 0.08198(8) 0.0196(3) Uani 1 1 d . . . . .
C36 C 0.26815(10) 0.54070(9) 0.05328(8) 0.0175(3) Uani 1 1 d . . . . .
C61 C 0.26392(11) 0.70534(9) 0.23587(8) 0.0174(3) Uani 1 1 d . . . . .
C62 C 0.34698(12) 0.72932(10) 0.25117(9) 0.0216(4) Uani 1 1 d . . . . .
C63 C 0.37148(13) 0.75052(10) 0.31257(9) 0.0263(4) Uani 1 1 d . . . . .
C64 C 0.31403(14) 0.74770(10) 0.35864(9) 0.0280(4) Uani 1 1 d . . . . .
C65 C 0.23121(14) 0.72447(10) 0.34349(9) 0.0267(4) Uani 1 1 d . . . . .
C66 C 0.20562(12) 0.70325(9) 0.28206(8) 0.0207(4) Uani 1 1 d . . . . .
C21 C 0.14285(11) 0.83557(9) 0.00216(8) 0.0174(3) Uani 1 1 d . . . . .
C22 C 0.22862(11) 0.84525(9) 0.02441(8) 0.0175(3) Uani 1 1 d . . . . .
C23 C 0.28040(12) 0.89861(10) -0.00267(8) 0.0205(4) Uani 1 1 d . . . . .
C24 C 0.24644(12) 0.94311(10) -0.05142(9) 0.0226(4) Uani 1 1 d . . . . .
C25 C 0.16066(12) 0.93201(10) -0.07318(9) 0.0233(4) Uani 1 1 d . . . . .
C26 C 0.10725(11) 0.87893(9) -0.04849(8) 0.0199(3) Uani 1 1 d . . . . .
C51 C 0.34209(10) 0.79233(9) 0.09317(8) 0.0184(3) Uani 1 1 d . . . . .
C52 C 0.38791(12) 0.72998(10) 0.07536(9) 0.0244(4) Uani 1 1 d . . . . .
C53 C 0.47398(12) 0.72383(12) 0.09489(11) 0.0332(5) Uani 1 1 d . . . . .
C54 C 0.51420(13) 0.78020(13) 0.13005(11) 0.0348(5) Uani 1 1 d . . . . .
C55 C 0.46918(12) 0.84324(12) 0.14628(9) 0.0294(4) Uani 1 1 d . . . . .
C56 C 0.38307(12) 0.84946(10) 0.12827(8) 0.0225(4) Uani 1 1 d . . . . .
C17 C -0.13891(11) 0.69676(9) 0.16556(8) 0.0200(4) Uani 1 1 d . . . . .
C171 C -0.10388(13) 0.61791(10) 0.18104(10) 0.0237(4) Uani 1 1 d . . . . .
C172 C -0.14582(13) 0.70987(11) 0.09382(9) 0.0247(4) Uani 1 1 d . . . . .
C173 C -0.22875(12) 0.70219(12) 0.18885(11) 0.0299(4) Uani 1 1 d . . . . .
C18 C -0.08549(11) 0.92630(10) 0.31028(9) 0.0233(4) Uani 1 1 d . . . . .
C181 C -0.17022(16) 0.90436(16) 0.33454(15) 0.0479(7) Uani 1 1 d . . . . .
C182 C -0.09535(16) 1.00273(12) 0.27612(11) 0.0376(5) Uani 1 1 d . . . . .
C183 C -0.02027(14) 0.93603(12) 0.36637(10) 0.0295(4) Uani 1 1 d . . . . .
C37 C 0.23125(11) 0.52237(9) -0.01356(8) 0.0200(3) Uani 1 1 d . . . . .
C371 C 0.13925(12) 0.49485(11) -0.01155(10) 0.0251(4) Uani 1 1 d . . . . .
C372 C 0.23365(16) 0.59288(12) -0.05525(10) 0.0320(5) Uani 1 1 d . . . . .
C373 C 0.28374(13) 0.46157(11) -0.04415(10) 0.0268(4) Uani 1 1 d . . . . .
C38 C 0.44920(11) 0.47066(11) 0.17036(9) 0.0262(4) Uani 1 1 d . . . . .
C381 C 0.51428(17) 0.4572(2) 0.12104(13) 0.0531(7) Uani 1 1 d . . . . .
C382 C 0.49582(13) 0.50826(13) 0.22752(11) 0.0327(5) Uani 1 1 d . . . . .
C383 C 0.41446(15) 0.39486(12) 0.19104(13) 0.0395(5) Uani 1 1 d . . . . .
C27 C 0.01416(11) 0.86706(10) -0.07332(9) 0.0243(4) Uani 1 1 d . . . . .
C271 C -0.00043(14) 0.78496(12) -0.09372(11) 0.0321(5) Uani 1 1 d . . . . .
C272 C -0.04560(14) 0.88651(13) -0.02160(11) 0.0322(4) Uani 1 1 d . . . . .
C273 C -0.00924(15) 0.91673(15) -0.13080(11) 0.0373(5) Uani 1 1 d . . . . .
C28 C 0.29988(13) 1.00302(11) -0.08263(10) 0.0297(4) Uani 1 1 d . . . . .
C281 C 0.31381(17) 0.97778(15) -0.15016(11) 0.0411(5) Uani 1 1 d . . . . .
C282 C 0.38695(17) 1.01399(15) -0.04739(13) 0.0456(6) Uani 1 1 d . . . . .
C283 C 0.25230(19) 1.07832(13) -0.08525(16) 0.0496(7) Uani 1 1 d . . . . .
C91 C 0.2881(2) 0.24404(16) 0.06151(14) 0.0561(7) Uani 1 1 d . . . . .
C92 C 0.3526(2) 0.23385(19) 0.02182(15) 0.0649(8) Uani 1 1 d . . . . .
C93 C 0.4279(2) 0.2011(2) 0.04335(17) 0.0680(8) Uani 1 1 d . . . . .
C94 C 0.4388(2) 0.17803(17) 0.10524(18) 0.0665(9) Uani 1 1 d . . . . .
C95 C 0.3746(2) 0.18970(16) 0.14613(16) 0.0658(9) Uani 1 1 d . . . . .
C96 C 0.2990(2) 0.22225(16) 0.12300(15) 0.0577(7) Uani 1 1 d . . . . .
H13 H 0.0654(11) 0.9156(11) 0.2565(8) 0.017(5) Uiso 1 1 d . . . . .
H15 H -0.1621(12) 0.8049(10) 0.2513(9) 0.021(5) Uiso 1 1 d . . . . .
H17A H -0.0988(12) 0.6087(11) 0.2271(10) 0.026(5) Uiso 1 1 d . . . . .
H17B H -0.1425(12) 0.5796(11) 0.1645(9) 0.021(5) Uiso 1 1 d . . . . .
H17C H -0.0503(14) 0.6106(12) 0.1640(10) 0.030(6) Uiso 1 1 d . . . . .
H17D H -0.1842(13) 0.6728(12) 0.0736(10) 0.030(5) Uiso 1 1 d . . . . .
H17E H -0.0911(14) 0.7042(12) 0.0758(10) 0.030(6) Uiso 1 1 d . . . . .
H17F H -0.1677(14) 0.7592(12) 0.0842(10) 0.030(6) Uiso 1 1 d . . . . .
H17G H -0.2631(13) 0.6658(12) 0.1682(10) 0.029(5) Uiso 1 1 d . . . . .
H17H H -0.2550(15) 0.7537(13) 0.1782(11) 0.036(6) Uiso 1 1 d . . . . .
H17I H -0.2300(13) 0.6914(12) 0.2333(11) 0.034(6) Uiso 1 1 d . . . . .
H18A H -0.1602(15) 0.8575(15) 0.3585(12) 0.045(7) Uiso 1 1 d . . . . .
H18B H -0.1908(16) 0.9423(15) 0.3622(12) 0.054(7) Uiso 1 1 d . . . . .
H18C H -0.2166(18) 0.9033(15) 0.2991(13) 0.060(8) Uiso 1 1 d . . . . .
H18D H -0.1144(15) 1.0398(15) 0.3044(12) 0.051(7) Uiso 1 1 d . . . . .
H18E H -0.1419(16) 0.9946(15) 0.2409(12) 0.055(7) Uiso 1 1 d . . . . .
H18F H -0.0357(17) 1.0200(14) 0.2591(12) 0.052(7) Uiso 1 1 d . . . . .
H18G H -0.0398(13) 0.9740(12) 0.3958(10) 0.031(6) Uiso 1 1 d . . . . .
H18H H 0.0353(15) 0.9525(13) 0.3535(11) 0.042(6) Uiso 1 1 d . . . . .
H18I H -0.0142(15) 0.8887(15) 0.3918(12) 0.052(7) Uiso 1 1 d . . . . .
H42 H 0.2266(11) 0.8605(11) 0.2720(9) 0.019(5) Uiso 1 1 d . . . . .
H43 H 0.3071(13) 0.9705(12) 0.2972(10) 0.031(6) Uiso 1 1 d . . . . .
H44 H 0.3112(14) 1.0663(13) 0.2211(10) 0.039(6) Uiso 1 1 d . . . . .
H45 H 0.2350(13) 1.0523(12) 0.1210(10) 0.031(6) Uiso 1 1 d . . . . .
H46 H 0.1521(12) 0.9451(11) 0.1007(9) 0.019(5) Uiso 1 1 d . . . . .
H33 H 0.3670(12) 0.5926(11) 0.2167(10) 0.023(5) Uiso 1 1 d . . . . .
H35 H 0.3615(12) 0.4623(11) 0.0574(9) 0.019(5) Uiso 1 1 d . . . . .
H37A H 0.1371(13) 0.4496(12) 0.0130(10) 0.027(5) Uiso 1 1 d . . . . .
H37B H 0.1026(13) 0.5334(12) 0.0064(10) 0.030(5) Uiso 1 1 d . . . . .
H37C H 0.1152(13) 0.4829(12) -0.0521(11) 0.032(6) Uiso 1 1 d . . . . .
H37D H 0.2112(13) 0.5815(12) -0.0972(11) 0.032(6) Uiso 1 1 d . . . . .
H37E H 0.1996(14) 0.6314(13) -0.0396(10) 0.032(6) Uiso 1 1 d . . . . .
H37F H 0.2923(15) 0.6089(13) -0.0582(10) 0.037(6) Uiso 1 1 d . . . . .
H37G H 0.2583(12) 0.4527(11) -0.0861(10) 0.022(5) Uiso 1 1 d . . . . .
H37H H 0.3454(14) 0.4777(11) -0.0455(9) 0.028(5) Uiso 1 1 d . . . . .
H37I H 0.2825(13) 0.4146(12) -0.0208(10) 0.031(6) Uiso 1 1 d . . . . .
H38A H 0.5649(17) 0.4263(15) 0.1397(12) 0.056(7) Uiso 1 1 d . . . . .
H38B H 0.4907(16) 0.4313(14) 0.0831(13) 0.050(7) Uiso 1 1 d . . . . .
H38C H 0.5351(18) 0.5089(18) 0.1088(14) 0.072(10) Uiso 1 1 d . . . . .
H38D H 0.5180(16) 0.5572(15) 0.2142(12) 0.054(7) Uiso 1 1 d . . . . .
H38E H 0.4581(15) 0.5163(13) 0.2617(11) 0.040(6) Uiso 1 1 d . . . . .
H38F H 0.5434(13) 0.4750(12) 0.2439(10) 0.030(5) Uiso 1 1 d . . . . .
H38G H 0.4610(15) 0.3632(13) 0.2071(11) 0.041(6) Uiso 1 1 d . . . . .
H38H H 0.3727(16) 0.4057(14) 0.2262(12) 0.052(7) Uiso 1 1 d . . . . .
H38I H 0.3853(15) 0.3683(13) 0.1555(11) 0.042(6) Uiso 1 1 d . . . . .
H62 H 0.3849(14) 0.7288(12) 0.2205(10) 0.029(6) Uiso 1 1 d . . . . .
H63 H 0.4271(14) 0.7648(11) 0.3227(10) 0.022(5) Uiso 1 1 d . . . . .
H64 H 0.3300(13) 0.7599(11) 0.4006(11) 0.030(6) Uiso 1 1 d . . . . .
H65 H 0.1925(14) 0.7216(12) 0.3737(10) 0.032(6) Uiso 1 1 d . . . . .
H66 H 0.1509(12) 0.6884(10) 0.2705(8) 0.015(5) Uiso 1 1 d . . . . .
H23 H 0.3358(13) 0.9044(11) 0.0122(9) 0.023(5) Uiso 1 1 d . . . . .
H25 H 0.1377(13) 0.9616(12) -0.1092(10) 0.033(6) Uiso 1 1 d . . . . .
H27A H 0.0300(17) 0.7719(14) -0.1312(13) 0.053(7) Uiso 1 1 d . . . . .
H27B H 0.0131(15) 0.7498(12) -0.0617(12) 0.037(6) Uiso 1 1 d . . . . .
H27C H -0.0585(16) 0.7792(13) -0.1086(11) 0.038(6) Uiso 1 1 d . . . . .
H27D H -0.1035(15) 0.8787(12) -0.0362(10) 0.037(6) Uiso 1 1 d . . . . .
H27E H -0.0346(14) 0.8567(14) 0.0156(12) 0.043(7) Uiso 1 1 d . . . . .
H27F H -0.0411(14) 0.9380(14) -0.0095(11) 0.042(7) Uiso 1 1 d . . . . .
H27G H 0.0262(14) 0.9074(13) -0.1653(11) 0.037(6) Uiso 1 1 d . . . . .
H27H H -0.0675(16) 0.9055(13) -0.1463(11) 0.042(6) Uiso 1 1 d . . . . .
H27I H -0.0038(14) 0.9707(14) -0.1204(10) 0.035(6) Uiso 1 1 d . . . . .
H28A H 0.3484(16) 0.9301(15) -0.1493(12) 0.050(7) Uiso 1 1 d . . . . .
H28B H 0.3434(16) 1.0178(15) -0.1718(12) 0.055(7) Uiso 1 1 d . . . . .
H28C H 0.2605(18) 0.9705(15) -0.1752(13) 0.059(8) Uiso 1 1 d . . . . .
H28D H 0.3755(16) 1.0342(15) -0.0021(13) 0.057(8) Uiso 1 1 d . . . . .
H28E H 0.4197(16) 0.9673(16) -0.0489(12) 0.052(8) Uiso 1 1 d . . . . .
H28F H 0.4187(16) 1.0543(15) -0.0679(12) 0.051(7) Uiso 1 1 d . . . . .
H28G H 0.2470(15) 1.0949(14) -0.0411(13) 0.046(7) Uiso 1 1 d . . . . .
H28H H 0.2869(16) 1.1152(14) -0.1035(12) 0.048(7) Uiso 1 1 d . . . . .
H28I H 0.1949(19) 1.0740(16) -0.1129(13) 0.066(9) Uiso 1 1 d . . . . .
H52 H 0.3595(12) 0.6917(11) 0.0490(9) 0.025(5) Uiso 1 1 d . . . . .
H53 H 0.5054(14) 0.6789(12) 0.0829(10) 0.034(6) Uiso 1 1 d . . . . .
H54 H 0.5685(16) 0.7752(13) 0.1434(11) 0.038(6) Uiso 1 1 d . . . . .
H55 H 0.4969(13) 0.8833(12) 0.1701(10) 0.031(6) Uiso 1 1 d . . . . .
H56 H 0.3523(11) 0.8911(11) 0.1392(8) 0.018(5) Uiso 1 1 d . . . . .
H91 H 0.232(2) 0.2676(17) 0.0451(14) 0.074(10) Uiso 1 1 d . . . . .
H92 H 0.345(2) 0.2476(18) -0.0250(18) 0.098(12) Uiso 1 1 d . . . . .
H93 H 0.479(2) 0.195(2) 0.0215(17) 0.101(13) Uiso 1 1 d . . . . .
H94 H 0.487(2) 0.1554(19) 0.1228(16) 0.085(11) Uiso 1 1 d . . . . .
H95 H 0.3922(18) 0.1794(16) 0.1888(15) 0.066(9) Uiso 1 1 d . . . . .
H96 H 0.255(2) 0.2267(18) 0.1485(16) 0.080(11) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo O1 1.9810(11) . ?
Mo N3 2.0005(14) . ?
Mo O3 2.0017(11) . ?
Mo O2 2.0029(12) . ?
Mo N2 2.0062(13) . ?
Mo N1 2.0147(14) . ?
O1 C11 1.3334(19) . ?
O3 C31 1.3307(19) . ?
O2 C21 1.327(2) . ?
N1 C12 1.391(2) . ?
N1 C41 1.429(2) . ?
N3 C32 1.393(2) . ?
N3 C61 1.431(2) . ?
N2 C22 1.395(2) . ?
N2 C51 1.435(2) . ?
C11 C12 1.401(2) . ?
C11 C16 1.401(2) . ?
C12 C13 1.395(2) . ?
C13 C14 1.378(2) . ?
C13 H13 0.951(19) . ?
C14 C15 1.401(2) . ?
C14 C18 1.531(2) . ?
C15 C16 1.390(2) . ?
C15 H15 0.952(19) . ?
C16 C17 1.522(2) . ?
C41 C46 1.384(2) . ?
C41 C42 1.387(2) . ?
C42 C43 1.384(2) . ?
C42 H42 0.935(19) . ?
C43 C44 1.376(3) . ?
C43 H43 0.98(2) . ?
C44 C45 1.382(3) . ?
C44 H44 0.97(2) . ?
C45 C46 1.388(2) . ?
C45 H45 0.97(2) . ?
C46 H46 0.948(19) . ?
C31 C36 1.402(2) . ?
C31 C32 1.404(2) . ?
C32 C33 1.397(2) . ?
C33 C34 1.375(2) . ?
C33 H33 0.97(2) . ?
C34 C35 1.403(2) . ?
C34 C38 1.529(2) . ?
C35 C36 1.386(2) . ?
C35 H35 0.970(19) . ?
C36 C37 1.527(2) . ?
C61 C66 1.386(2) . ?
C61 C62 1.387(2) . ?
C62 C63 1.382(3) . ?
C62 H62 0.91(2) . ?
C63 C64 1.375(3) . ?
C63 H63 0.92(2) . ?
C64 C65 1.378(3) . ?
C64 H64 0.93(2) . ?
C65 C66 1.387(3) . ?
C65 H65 0.91(2) . ?
C66 H66 0.914(18) . ?
C21 C26 1.403(2) . ?
C21 C22 1.404(2) . ?
C22 C23 1.395(2) . ?
C23 C24 1.376(2) . ?
C23 H23 0.91(2) . ?
C24 C25 1.405(3) . ?
C24 C28 1.531(2) . ?
C25 C26 1.386(2) . ?
C25 H25 0.97(2) . ?
C26 C27 1.531(2) . ?
C51 C52 1.384(2) . ?
C51 C56 1.386(2) . ?
C52 C53 1.388(3) . ?
C52 H52 0.97(2) . ?
C53 C54 1.372(3) . ?
C53 H53 0.98(2) . ?
C54 C55 1.377(3) . ?
C54 H54 0.88(2) . ?
C55 C56 1.382(3) . ?
C55 H55 0.96(2) . ?
C56 H56 0.920(19) . ?
C17 C171 1.527(2) . ?
C17 C173 1.528(3) . ?
C17 C172 1.534(3) . ?
C171 H17A 0.99(2) . ?
C171 H17B 0.96(2) . ?
C171 H17C 0.95(2) . ?
C172 H17D 0.97(2) . ?
C172 H17E 0.97(2) . ?
C172 H17F 0.96(2) . ?
C173 H17G 0.93(2) . ?
C173 H17H 1.02(2) . ?
C173 H17I 0.96(2) . ?
C18 C181 1.509(3) . ?
C18 C183 1.522(3) . ?
C18 C182 1.537(3) . ?
C181 H18A 0.98(3) . ?
C181 H18B 0.96(3) . ?
C181 H18C 1.01(3) . ?
C182 H18D 0.95(3) . ?
C182 H18E 1.02(3) . ?
C182 H18F 1.07(3) . ?
C183 H18G 0.98(2) . ?
C183 H18H 0.98(2) . ?
C183 H18I 1.00(3) . ?
C37 C371 1.526(2) . ?
C37 C373 1.527(2) . ?
C37 C372 1.531(3) . ?
C371 H37A 0.96(2) . ?
C371 H37B 0.99(2) . ?
C371 H37C 0.94(2) . ?
C372 H37D 0.95(2) . ?
C372 H37E 0.94(2) . ?
C372 H37F 0.97(2) . ?
C373 H37G 0.96(2) . ?
C373 H37H 1.01(2) . ?
C373 H37I 0.97(2) . ?
C38 C382 1.523(3) . ?
C38 C383 1.524(3) . ?
C38 C381 1.530(3) . ?
C381 H38A 1.02(3) . ?
C381 H38B 0.98(3) . ?
C381 H38C 1.01(3) . ?
C382 H38D 0.98(3) . ?
C382 H38E 0.98(2) . ?
C382 H38F 0.99(2) . ?
C383 H38G 0.96(2) . ?
C383 H38H 1.04(3) . ?
C383 H38I 0.97(2) . ?
C27 C273 1.526(3) . ?
C27 C271 1.529(3) . ?
C27 C272 1.531(3) . ?
C271 H27A 0.98(3) . ?
C271 H27B 0.93(2) . ?
C271 H27C 0.95(2) . ?
C272 H27D 0.95(2) . ?
C272 H27E 0.95(2) . ?
C272 H27F 0.95(2) . ?
C273 H27G 0.96(2) . ?
C273 H27H 0.97(2) . ?
C273 H27I 0.98(2) . ?
C28 C282 1.522(3) . ?
C28 C283 1.527(3) . ?
C28 C281 1.530(3) . ?
C281 H28A 1.00(3) . ?
C281 H28B 0.98(3) . ?
C281 H28C 0.97(3) . ?
C282 H28D 1.05(3) . ?
C282 H28E 0.98(3) . ?
C282 H28F 0.99(3) . ?
C283 H28G 0.99(3) . ?
C283 H28H 0.95(3) . ?
C283 H28I 1.04(3) . ?
C91 C96 1.358(4) . ?
C91 C92 1.373(4) . ?
C91 H91 1.01(3) . ?
C92 C93 1.365(5) . ?
C92 H92 1.02(4) . ?
C93 C94 1.373(5) . ?
C93 H93 0.97(4) . ?
C94 C95 1.390(5) . ?
C94 H94 0.91(3) . ?
C95 C96 1.376(5) . ?
C95 H95 0.95(3) . ?
C96 H96 0.91(3) . ?

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 Mo N3 104.24(5) . . ?
O1 Mo O3 93.00(5) . . ?
N3 Mo O3 77.54(5) . . ?
O1 Mo O2 88.01(5) . . ?
N3 Mo O2 162.44(5) . . ?
O3 Mo O2 89.47(5) . . ?
O1 Mo N2 160.73(5) . . ?
N3 Mo N2 93.11(6) . . ?
O3 Mo N2 98.96(5) . . ?
O2 Mo N2 77.11(5) . . ?
O1 Mo N1 76.59(5) . . ?
N3 Mo N1 96.76(5) . . ?
O3 Mo N1 166.68(5) . . ?
O2 Mo N1 98.32(5) . . ?
N2 Mo N1 93.33(5) . . ?
C11 O1 Mo 119.59(10) . . ?
C31 O3 Mo 115.49(10) . . ?
C21 O2 Mo 117.42(10) . . ?
C12 N1 C41 115.02(13) . . ?
C12 N1 Mo 117.14(10) . . ?
C41 N1 Mo 127.79(11) . . ?
C32 N3 C61 118.01(13) . . ?
C32 N3 Mo 115.11(11) . . ?
C61 N3 Mo 126.63(10) . . ?
C22 N2 C51 116.61(13) . . ?
C22 N2 Mo 116.01(10) . . ?
C51 N2 Mo 127.37(11) . . ?
O1 C11 C12 114.31(14) . . ?
O1 C11 C16 124.91(15) . . ?
C12 C11 C16 120.70(15) . . ?
N1 C12 C13 126.68(15) . . ?
N1 C12 C11 112.00(14) . . ?
C13 C12 C11 121.05(15) . . ?
C14 C13 C12 119.48(16) . . ?
C14 C13 H13 123.1(11) . . ?
C12 C13 H13 117.4(11) . . ?
C13 C14 C15 118.31(16) . . ?
C13 C14 C18 119.47(15) . . ?
C15 C14 C18 122.14(15) . . ?
C16 C15 C14 124.20(16) . . ?
C16 C15 H15 116.4(11) . . ?
C14 C15 H15 119.4(11) . . ?
C15 C16 C11 116.07(15) . . ?
C15 C16 C17 123.25(15) . . ?
C11 C16 C17 120.61(15) . . ?
C46 C41 C42 120.39(16) . . ?
C46 C41 N1 119.62(15) . . ?
C42 C41 N1 119.96(15) . . ?
C43 C42 C41 119.43(17) . . ?
C43 C42 H42 122.0(12) . . ?
C41 C42 H42 118.5(12) . . ?
C44 C43 C42 120.44(18) . . ?
C44 C43 H43 120.1(12) . . ?
C42 C43 H43 119.5(12) . . ?
C43 C44 C45 120.13(17) . . ?
C43 C44 H44 119.6(13) . . ?
C45 C44 H44 120.3(13) . . ?
C44 C45 C46 119.98(18) . . ?
C44 C45 H45 121.3(12) . . ?
C46 C45 H45 118.7(12) . . ?
C41 C46 C45 119.59(17) . . ?
C41 C46 H46 120.6(12) . . ?
C45 C46 H46 119.8(12) . . ?
O3 C31 C36 124.09(15) . . ?
O3 C31 C32 115.42(14) . . ?
C36 C31 C32 120.45(15) . . ?
N3 C32 C33 126.73(15) . . ?
N3 C32 C31 112.27(14) . . ?
C33 C32 C31 121.00(15) . . ?
C34 C33 C32 119.50(16) . . ?
C34 C33 H33 121.3(11) . . ?
C32 C33 H33 119.1(11) . . ?
C33 C34 C35 118.31(16) . . ?
C33 C34 C38 122.07(16) . . ?
C35 C34 C38 119.61(15) . . ?
C36 C35 C34 124.27(16) . . ?
C36 C35 H35 116.4(11) . . ?
C34 C35 H35 119.3(11) . . ?
C35 C36 C31 116.29(15) . . ?
C35 C36 C37 122.50(15) . . ?
C31 C36 C37 121.18(15) . . ?
C66 C61 C62 119.91(16) . . ?
C66 C61 N3 119.13(15) . . ?
C62 C61 N3 120.96(15) . . ?
C63 C62 C61 119.82(18) . . ?
C63 C62 H62 121.4(14) . . ?
C61 C62 H62 118.7(14) . . ?
C64 C63 C62 120.38(19) . . ?
C64 C63 H63 120.1(13) . . ?
C62 C63 H63 119.4(13) . . ?
C63 C64 C65 119.94(18) . . ?
C63 C64 H64 121.5(14) . . ?
C65 C64 H64 118.5(14) . . ?
C64 C65 C66 120.33(18) . . ?
C64 C65 H65 121.0(14) . . ?
C66 C65 H65 118.7(14) . . ?
C61 C66 C65 119.61(17) . . ?
C61 C66 H66 118.2(11) . . ?
C65 C66 H66 122.2(11) . . ?
O2 C21 C26 124.11(15) . . ?
O2 C21 C22 115.22(15) . . ?
C26 C21 C22 120.68(15) . . ?
N2 C22 C23 126.72(16) . . ?
N2 C22 C21 112.21(14) . . ?
C23 C22 C21 121.07(16) . . ?
C24 C23 C22 119.38(17) . . ?
C24 C23 H23 120.3(13) . . ?
C22 C23 H23 120.3(13) . . ?
C23 C24 C25 118.51(16) . . ?
C23 C24 C28 121.75(17) . . ?
C25 C24 C28 119.73(16) . . ?
C26 C25 C24 124.14(17) . . ?
C26 C25 H25 117.5(12) . . ?
C24 C25 H25 118.3(12) . . ?
C25 C26 C21 116.19(16) . . ?
C25 C26 C27 123.40(16) . . ?
C21 C26 C27 120.40(15) . . ?
C52 C51 C56 119.88(16) . . ?
C52 C51 N2 118.66(15) . . ?
C56 C51 N2 121.46(15) . . ?
C51 C52 C53 119.61(18) . . ?
C51 C52 H52 119.3(12) . . ?
C53 C52 H52 121.0(12) . . ?
C54 C53 C52 120.33(19) . . ?
C54 C53 H53 120.8(13) . . ?
C52 C53 H53 118.8(13) . . ?
C53 C54 C55 120.06(19) . . ?
C53 C54 H54 119.9(15) . . ?
C55 C54 H54 120.0(15) . . ?
C54 C55 C56 120.26(19) . . ?
C54 C55 H55 120.7(13) . . ?
C56 C55 H55 119.0(13) . . ?
C55 C56 C51 119.82(18) . . ?
C55 C56 H56 120.9(11) . . ?
C51 C56 H56 119.2(11) . . ?
C16 C17 C171 109.97(14) . . ?
C16 C17 C173 111.85(15) . . ?
C171 C17 C173 108.30(15) . . ?
C16 C17 C172 108.25(14) . . ?
C171 C17 C172 110.51(15) . . ?
C173 C17 C172 107.94(16) . . ?
C17 C171 H17A 111.5(12) . . ?
C17 C171 H17B 111.1(11) . . ?
H17A C171 H17B 104.5(16) . . ?
C17 C171 H17C 111.0(13) . . ?
H17A C171 H17C 110.0(17) . . ?
H17B C171 H17C 108.6(17) . . ?
C17 C172 H17D 109.4(12) . . ?
C17 C172 H17E 111.9(12) . . ?
H17D C172 H17E 107.2(17) . . ?
C17 C172 H17F 110.4(13) . . ?
H17D C172 H17F 108.8(18) . . ?
H17E C172 H17F 109.0(18) . . ?
C17 C173 H17G 108.8(13) . . ?
C17 C173 H17H 110.6(13) . . ?
H17G C173 H17H 107.6(18) . . ?
C17 C173 H17I 112.7(13) . . ?
H17G C173 H17I 105.9(18) . . ?
H17H C173 H17I 111.0(18) . . ?
C181 C18 C183 108.81(19) . . ?
C181 C18 C14 112.53(15) . . ?
C183 C18 C14 109.96(15) . . ?
C181 C18 C182 108.98(19) . . ?
C183 C18 C182 107.94(16) . . ?
C14 C18 C182 108.52(16) . . ?
C18 C181 H18A 106.4(14) . . ?
C18 C181 H18B 111.7(15) . . ?
H18A C181 H18B 109(2) . . ?
C18 C181 H18C 110.9(16) . . ?
H18A C181 H18C 117(2) . . ?
H18B C181 H18C 102(2) . . ?
C18 C182 H18D 109.7(15) . . ?
C18 C182 H18E 105.3(15) . . ?
H18D C182 H18E 109(2) . . ?
C18 C182 H18F 110.4(14) . . ?
H18D C182 H18F 110(2) . . ?
H18E C182 H18F 113.1(19) . . ?
C18 C183 H18G 110.6(12) . . ?
C18 C183 H18H 112.3(14) . . ?
H18G C183 H18H 107.3(18) . . ?
C18 C183 H18I 111.1(14) . . ?
H18G C183 H18I 104.7(18) . . ?
H18H C183 H18I 110.4(19) . . ?
C371 C37 C36 109.83(14) . . ?
C371 C37 C373 109.02(15) . . ?
C36 C37 C373 111.30(15) . . ?
C371 C37 C372 109.76(16) . . ?
C36 C37 C372 109.81(14) . . ?
C373 C37 C372 107.07(16) . . ?
C37 C371 H37A 110.6(12) . . ?
C37 C371 H37B 111.5(12) . . ?
H37A C371 H37B 109.0(17) . . ?
C37 C371 H37C 111.5(13) . . ?
H37A C371 H37C 106.4(17) . . ?
H37B C371 H37C 107.6(17) . . ?
C37 C372 H37D 110.0(13) . . ?
C37 C372 H37E 110.5(13) . . ?
H37D C372 H37E 107.5(18) . . ?
C37 C372 H37F 109.8(13) . . ?
H37D C372 H37F 107.0(18) . . ?
H37E C372 H37F 112.0(19) . . ?
C37 C373 H37G 107.8(11) . . ?
C37 C373 H37H 111.0(11) . . ?
H37G C373 H37H 110.8(16) . . ?
C37 C373 H37I 110.9(13) . . ?
H37G C373 H37I 108.1(17) . . ?
H37H C373 H37I 108.1(17) . . ?
C382 C38 C383 108.50(18) . . ?
C382 C38 C34 111.87(15) . . ?
C383 C38 C34 109.05(15) . . ?
C382 C38 C381 107.78(19) . . ?
C383 C38 C381 109.2(2) . . ?
C34 C38 C381 110.39(17) . . ?
C38 C381 H38A 110.9(15) . . ?
C38 C381 H38B 113.9(15) . . ?
H38A C381 H38B 108(2) . . ?
C38 C381 H38C 106.1(17) . . ?
H38A C381 H38C 109(2) . . ?
H38B C381 H38C 109(2) . . ?
C38 C382 H38D 108.5(15) . . ?
C38 C382 H38E 111.8(13) . . ?
H38D C382 H38E 109(2) . . ?
C38 C382 H38F 109.0(12) . . ?
H38D C382 H38F 110.5(19) . . ?
H38E C382 H38F 107.8(18) . . ?
C38 C383 H38G 109.7(14) . . ?
C38 C383 H38H 107.4(14) . . ?
H38G C383 H38H 110.6(19) . . ?
C38 C383 H38I 111.1(14) . . ?
H38G C383 H38I 107.1(19) . . ?
H38H C383 H38I 110.9(19) . . ?
C273 C27 C271 107.41(18) . . ?
C273 C27 C272 108.48(17) . . ?
C271 C27 C272 109.23(17) . . ?
C273 C27 C26 111.40(16) . . ?
C271 C27 C26 110.35(15) . . ?
C272 C27 C26 109.89(16) . . ?
C27 C271 H27A 112.4(15) . . ?
C27 C271 H27B 113.9(14) . . ?
H27A C271 H27B 109(2) . . ?
C27 C271 H27C 108.5(14) . . ?
H27A C271 H27C 103(2) . . ?
H27B C271 H27C 109(2) . . ?
C27 C272 H27D 110.7(14) . . ?
C27 C272 H27E 112.6(14) . . ?
H27D C272 H27E 107.5(19) . . ?
C27 C272 H27F 111.9(14) . . ?
H27D C272 H27F 106.2(19) . . ?
H27E C272 H27F 108(2) . . ?
C27 C273 H27G 112.8(14) . . ?
C27 C273 H27H 108.7(14) . . ?
H27G C273 H27H 106.7(19) . . ?
C27 C273 H27I 111.7(13) . . ?
H27G C273 H27I 107.0(19) . . ?
H27H C273 H27I 109.9(19) . . ?
C282 C28 C283 109.0(2) . . ?
C282 C28 C281 108.3(2) . . ?
C283 C28 C281 108.8(2) . . ?
C282 C28 C24 112.09(17) . . ?
C283 C28 C24 109.85(17) . . ?
C281 C28 C24 108.70(17) . . ?
C28 C281 H28A 110.0(14) . . ?
C28 C281 H28B 109.3(15) . . ?
H28A C281 H28B 110(2) . . ?
C28 C281 H28C 112.1(16) . . ?
H28A C281 H28C 110(2) . . ?
H28B C281 H28C 105(2) . . ?
C28 C282 H28D 106.6(14) . . ?
C28 C282 H28E 109.4(15) . . ?
H28D C282 H28E 116(2) . . ?
C28 C282 H28F 109.8(14) . . ?
H28D C282 H28F 106(2) . . ?
H28E C282 H28F 108(2) . . ?
C28 C283 H28G 107.3(14) . . ?
C28 C283 H28H 108.9(15) . . ?
H28G C283 H28H 106(2) . . ?
C28 C283 H28I 111.0(16) . . ?
H28G C283 H28I 115(2) . . ?
H28H C283 H28I 108(2) . . ?
C96 C91 C92 120.1(3) . . ?
C96 C91 H91 119.7(18) . . ?
C92 C91 H91 120.1(18) . . ?
C93 C92 C91 120.6(3) . . ?
C93 C92 H92 118(2) . . ?
C91 C92 H92 122(2) . . ?
C92 C93 C94 119.5(3) . . ?
C92 C93 H93 129(2) . . ?
C94 C93 H93 112(2) . . ?
C93 C94 C95 120.3(3) . . ?
C93 C94 H94 125(2) . . ?
C95 C94 H94 115(2) . . ?
C96 C95 C94 119.0(3) . . ?
C96 C95 H95 127.5(18) . . ?
C94 C95 H95 113.1(18) . . ?
C91 C96 C95 120.5(3) . . ?
C91 C96 H96 120(2) . . ?
C95 C96 H96 120(2) . . ?

_refine_diff_density_max         0.431
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_final_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1862128'
_audit_update_record             
;
2018-08-15 deposited with the CCDC.
2018-10-16 downloaded from the CCDC.
;

_vrf_PLAT413_final               
;
RESPONSE: The short distance is due to two tert-butyl methyl groups
being spacially close to each other. Attempts to model the hydrogens through 
a rotating model did not improve this bumping. The tert-butyl groups are clearly 
present but we can not resolve this issue.
;
_vrf_PLAT213_final               
;
RESPONSE: C583 belongs to a tert butyl carbon that is oscillating. 
We have chosen not to model this because no other valuable information 
would be gained by doing so.
;
_vrf_PLAT220_final               
;
RESPONSE: These "large" ratios are a result of motion in the peripheral
tert-butyl groups. This is not unexpected. Further modeling as disordered atoms 
did not yield meaningful new information or an improvement to the model. 
;


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        
'Tris-(2-(4-methoxyphenyl)-amido-4,6-di-tert-butylphenoxide)molybdenum(VI) acetonitrile solvate'
_chemical_name_common            
;
Mo(OCH3ap)3 . 0.67(CH3CN)
;
_chemical_melting_point          .
_chemical_formula_moiety         'C63 H81 Mo N3 O6, C1.33 H2 N0.67'
_chemical_formula_sum            'C64.33 H83 Mo N3.67 O6'
_chemical_formula_weight         1099.61

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

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   28.0584(18)
_cell_length_b                   35.1630(18)
_cell_length_c                   19.4064(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.4113(17)
_cell_angle_gamma                90
_cell_volume                     18366.6(18)
_cell_formula_units_Z            12
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    92897
_cell_measurement_theta_min      2.293
_cell_measurement_theta_max      28.446

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             7016
_exptl_transmission_factor_min   0.701200
_exptl_transmission_factor_max   0.745700
_exptl_crystal_size_max          0.523
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.266
_exptl_absorpt_coefficient_mu    0.265
_shelx_estimated_absorpt_T_min   0.874
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.701200
_exptl_absorpt_correction_T_max  0.745700
_exptl_absorpt_process_details   
;
L. Krause, R. Herbst-Irmer, G. M. Sheldrick & D. Stalke. J. Appl.
Cryst., 2015, 48, 3.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_recrystallization_method 
'Crystals were deposited from a solution of the material dissolvedin acetonitrile.'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa X8-APEX-II'
_diffrn_measurement_method       'combination of ω and φ-scans '
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            372154
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.383
_diffrn_reflns_theta_max         28.514
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             46481
_reflns_number_gt                37002
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX-3 (Bruker, 2015)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2015)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2015)'
_computing_structure_solution    'SHELXT-2014/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker XP (Bruker, 2015)'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'
_refine_special_details          
;
Disorder in two tert-butyl regions was observed with each group being in 
two different orientations. These were both modeled by fixing 
the thermal parameters and summing the occupancies to a whole across 
the two sites and then refining the occupancy. 
For the first group the occupancies across the two sites refined to 
0.733(3) (C68) and 0.267(3) (C69). 
For the second group the occupancies across the two sites refined to 
0.796(4) (C981, C982, C983) and 0.204(4) (C984, C985, C986). 
One of the acetonitrile molecules (C3 C4 N11) was 
modelled in three orientations and restraining the C-N (1.16) and C-C (1.46) 
bond distances while refining the occupancies of each. All hydrogen atoms 
were placed in calculated positions. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0323P)²+20.0162P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         46481
_refine_ls_number_parameters     2112
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.0984
_refine_ls_wR_factor_gt          0.0901
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.34970(2) 0.85543(2) 0.38216(2) 0.01652(4) Uani 1 1 d . . . . .
Mo2 Mo 0.02637(2) 0.09083(2) 0.21835(2) 0.01262(4) Uani 1 1 d . . . . .
Mo3 Mo 0.32640(2) 0.37801(2) 0.44669(2) 0.01776(4) Uani 1 1 d . . . . .
O1 O 0.37792(5) 0.80723(4) 0.35828(7) 0.0204(3) Uani 1 1 d . . . . .
O2 O 0.41216(5) 0.86234(4) 0.46325(7) 0.0203(3) Uani 1 1 d . . . . .
O3 O 0.31689(5) 0.82786(4) 0.44667(8) 0.0249(3) Uani 1 1 d . . . . .
O4 O 0.08979(5) 0.07470(4) 0.19975(7) 0.0160(3) Uani 1 1 d . . . . .
O5 O 0.01096(5) 0.03758(4) 0.23959(7) 0.0168(3) Uani 1 1 d . . . . .
O6 O -0.00703(5) 0.07975(4) 0.11567(7) 0.0154(3) Uani 1 1 d . . . . .
O7 O 0.38958(5) 0.38434(4) 0.52459(7) 0.0214(3) Uani 1 1 d . . . . .
O8 O 0.30218(5) 0.35180(4) 0.52166(7) 0.0221(3) Uani 1 1 d . . . . .
O9 O 0.34970(5) 0.32811(4) 0.42047(7) 0.0212(3) Uani 1 1 d . . . . .
N1 N 0.37457(6) 0.87036(4) 0.29810(8) 0.0158(3) Uani 1 1 d . . . . .
N2 N 0.34171(6) 0.90732(5) 0.41904(8) 0.0169(3) Uani 1 1 d . . . . .
N3 N 0.27882(6) 0.85135(5) 0.32181(9) 0.0184(3) Uani 1 1 d . . . . .
N4 N 0.07897(6) 0.10764(4) 0.30741(8) 0.0148(3) Uani 1 1 d . . . . .
N5 N -0.02842(6) 0.09752(4) 0.26482(8) 0.0152(3) Uani 1 1 d . . . . .
N6 N 0.01483(6) 0.14254(4) 0.17368(8) 0.0154(3) Uani 1 1 d . . . . .
N7 N 0.32480(6) 0.43312(5) 0.47099(9) 0.0183(3) Uani 1 1 d . . . . .
N8 N 0.25305(6) 0.37330(5) 0.40074(8) 0.0180(3) Uani 1 1 d . . . . .
N9 N 0.34696(6) 0.39014(5) 0.35776(9) 0.0197(3) Uani 1 1 d . . . . .
C11 C 0.39080(7) 0.80564(5) 0.29746(10) 0.0174(4) Uani 1 1 d . . . . .
C12 C 0.38924(7) 0.84048(5) 0.26127(10) 0.0160(4) Uani 1 1 d . . . . .
C13 C 0.40307(7) 0.84234(6) 0.19748(10) 0.0186(4) Uani 1 1 d . . . . .
H13 H 0.402855 0.865996 0.173741 0.022 Uiso 1 1 calc R U . . .
C14 C 0.41710(7) 0.80929(6) 0.16920(10) 0.0195(4) Uani 1 1 d . . . . .
C15 C 0.41661(7) 0.77508(6) 0.20554(10) 0.0203(4) Uani 1 1 d . . . . .
H15 H 0.425260 0.752513 0.184988 0.024 Uiso 1 1 calc R U . . .
C16 C 0.40431(7) 0.77191(5) 0.26969(10) 0.0187(4) Uani 1 1 d . . . . .
C17 C 0.40418(9) 0.73400(6) 0.30769(11) 0.0256(4) Uani 1 1 d . . . . .
C18 C 0.43203(8) 0.81061(6) 0.09920(11) 0.0245(4) Uani 1 1 d . . . . .
C21 C 0.42093(7) 0.89616(5) 0.49395(10) 0.0174(4) Uani 1 1 d . . . . .
C22 C 0.38251(7) 0.92281(6) 0.46994(10) 0.0176(4) Uani 1 1 d . . . . .
C23 C 0.38604(7) 0.95945(6) 0.49869(10) 0.0196(4) Uani 1 1 d . . . . .
H23 H 0.359486 0.976986 0.482312 0.024 Uiso 1 1 calc R U . . .
C24 C 0.42841(8) 0.96992(6) 0.55105(11) 0.0210(4) Uani 1 1 d . . . . .
C25 C 0.46644(7) 0.94270(6) 0.57456(10) 0.0207(4) Uani 1 1 d . . . . .
H25 H 0.495476 0.950009 0.610892 0.025 Uiso 1 1 calc R U . . .
C26 C 0.46413(7) 0.90590(6) 0.54798(10) 0.0187(4) Uani 1 1 d . . . . .
C27 C 0.50472(8) 0.87630(6) 0.57635(10) 0.0225(4) Uani 1 1 d . . . . .
C28 C 0.43571(8) 1.00983(6) 0.58425(12) 0.0284(5) Uani 1 1 d . . . . .
C31 C 0.26742(7) 0.82690(6) 0.42691(12) 0.0237(4) Uani 1 1 d . . . . .
C32 C 0.24443(7) 0.84054(6) 0.35766(11) 0.0197(4) Uani 1 1 d . . . . .
C33 C 0.19270(7) 0.84158(6) 0.33060(11) 0.0211(4) Uani 1 1 d . . . . .
H33 H 0.177641 0.850637 0.283332 0.025 Uiso 1 1 calc R U . . .
C34 C 0.16375(8) 0.82942(6) 0.37273(12) 0.0244(4) Uani 1 1 d . . . . .
C35 C 0.18778(8) 0.81524(7) 0.44143(13) 0.0325(5) Uani 1 1 d . . . . .
H35 H 0.167608 0.806365 0.470006 0.039 Uiso 1 1 calc R U . . .
C36 C 0.23889(8) 0.81330(7) 0.47042(13) 0.0326(5) Uani 1 1 d . . . . .
C37 C 0.26400(10) 0.79830(10) 0.54570(16) 0.0545(9) Uani 1 1 d . . . . .
C38 C 0.10700(8) 0.83055(7) 0.34694(12) 0.0272(5) Uani 1 1 d . . . . .
C41 C 0.13268(7) 0.08431(5) 0.24592(10) 0.0148(3) Uani 1 1 d . . . . .
C42 C 0.12836(7) 0.10433(5) 0.30640(10) 0.0151(3) Uani 1 1 d . . . . .
C43 C 0.17070(7) 0.11628(5) 0.35932(10) 0.0180(4) Uani 1 1 d . . . . .
H43 H 0.167538 0.130307 0.399628 0.022 Uiso 1 1 calc R U . . .
C44 C 0.21739(7) 0.10750(6) 0.35258(10) 0.0197(4) Uani 1 1 d . . . . .
C45 C 0.22036(7) 0.08695(6) 0.29219(10) 0.0187(4) Uani 1 1 d . . . . .
H45 H 0.252429 0.081047 0.287874 0.022 Uiso 1 1 calc R U . . .
C46 C 0.17940(7) 0.07464(5) 0.23821(10) 0.0158(4) Uani 1 1 d . . . . .
C47 C 0.18405(7) 0.05289(6) 0.17234(10) 0.0187(4) Uani 1 1 d . . . . .
C48 C 0.26477(8) 0.11736(7) 0.41165(11) 0.0267(5) Uani 1 1 d . . . . .
C51 C -0.01710(7) 0.03260(5) 0.28402(10) 0.0153(4) Uani 1 1 d . . . . .
C52 C -0.03811(7) 0.06587(5) 0.30244(10) 0.0159(4) Uani 1 1 d . . . . .
C53 C -0.06736(7) 0.06472(6) 0.35009(10) 0.0198(4) Uani 1 1 d . . . . .
H53 H -0.081531 0.087400 0.362219 0.024 Uiso 1 1 calc R U . . .
C54 C -0.07543(7) 0.03042(6) 0.37927(11) 0.0205(4) Uani 1 1 d . . . . .
C55 C -0.05675(7) -0.00264(6) 0.35627(10) 0.0193(4) Uani 1 1 d . . . . .
H55 H -0.064099 -0.026306 0.374565 0.023 Uiso 1 1 calc R U . . .
C56 C -0.02823(7) -0.00306(5) 0.30849(10) 0.0162(4) Uani 1 1 d . . . . .
C57 C -0.01158(7) -0.03982(6) 0.28062(11) 0.0200(4) Uani 1 1 d . . . . .
C58 C -0.10505(9) 0.02793(6) 0.43423(12) 0.0283(5) Uani 1 1 d . . . . .
C61 C -0.02615(6) 0.10852(5) 0.07262(10) 0.0141(3) Uani 1 1 d . . . . .
C62 C -0.01759(7) 0.14465(5) 0.10461(10) 0.0154(4) Uani 1 1 d . . . . .
C63 C -0.03779(7) 0.17719(5) 0.06611(11) 0.0199(4) Uani 1 1 d . . . . .
H63 H -0.032552 0.201452 0.088505 0.024 Uiso 1 1 calc R U . . .
C64 C -0.06540(8) 0.17380(6) -0.00465(11) 0.0228(4) Uani 1 1 d . . . . .
C65 C -0.07006(7) 0.13755(6) -0.03691(10) 0.0202(4) Uani 1 1 d . . . . .
H65 H -0.087745 0.135654 -0.086362 0.024 Uiso 1 1 calc R U . . .
C66 C -0.05051(7) 0.10462(5) -0.00115(10) 0.0150(3) Uani 1 1 d . . . . .
C67 C -0.05267(7) 0.06607(5) -0.03801(10) 0.0159(4) Uani 1 1 d . . . . .
C68 C -0.08690(11) 0.20801(8) -0.05413(16) 0.0182(6) Uani 0.734(3) 1 d . . P A
1
C69 C -0.1010(3) 0.2078(3) -0.0340(5) 0.0182(6) Uani 0.266(3) 1 d . . P A 2
C71 C 0.40434(7) 0.41963(5) 0.54316(10) 0.0177(4) Uani 1 1 d . . . . .
C72 C 0.36986(7) 0.44825(6) 0.51218(10) 0.0174(4) Uani 1 1 d . . . . .
C73 C 0.38152(7) 0.48654(6) 0.52542(10) 0.0182(4) Uani 1 1 d . . . . .
H73 H 0.358016 0.505635 0.504126 0.022 Uiso 1 1 calc R U . . .
C74 C 0.42753(7) 0.49646(5) 0.56973(10) 0.0178(4) Uani 1 1 d . . . . .
C75 C 0.46006(7) 0.46719(6) 0.60351(11) 0.0202(4) Uani 1 1 d . . . . .
H75 H 0.491022 0.474259 0.635854 0.024 Uiso 1 1 calc R U . . .
C76 C 0.44982(7) 0.42878(6) 0.59264(10) 0.0190(4) Uani 1 1 d . . . . .
C77 C 0.48494(8) 0.39724(6) 0.63131(11) 0.0230(4) Uani 1 1 d . . . . .
C78 C 0.44510(7) 0.53772(6) 0.57976(10) 0.0194(4) Uani 1 1 d . . . . .
C81 C 0.25380(7) 0.34725(6) 0.51055(10) 0.0195(4) Uani 1 1 d . . . . .
C82 C 0.22430(7) 0.35992(5) 0.44326(10) 0.0183(4) Uani 1 1 d . . . . .
C83 C 0.17264(7) 0.35558(5) 0.42378(10) 0.0194(4) Uani 1 1 d . . . . .
H83 H 0.152939 0.364231 0.378254 0.023 Uiso 1 1 calc R U . . .
C84 C 0.15050(7) 0.33871(6) 0.47096(11) 0.0208(4) Uani 1 1 d . . . . .
C85 C 0.18111(8) 0.32671(6) 0.53858(11) 0.0229(4) Uani 1 1 d . . . . .
H85 H 0.165558 0.315488 0.571183 0.027 Uiso 1 1 calc R U . . .
C86 C 0.23237(8) 0.33030(6) 0.56021(11) 0.0228(4) Uani 1 1 d . . . . .
C87 C 0.26535(8) 0.31640(7) 0.63296(11) 0.0280(5) Uani 1 1 d . . . . .
C88 C 0.09450(8) 0.33161(6) 0.45230(11) 0.0235(4) Uani 1 1 d . . . . .
C91 C 0.36450(7) 0.32542(6) 0.36144(10) 0.0201(4) Uani 1 1 d . . . . .
C92 C 0.36322(7) 0.35965(6) 0.32406(11) 0.0197(4) Uani 1 1 d . . . . .
C93 C 0.37984(8) 0.36113(6) 0.26299(11) 0.0252(4) Uani 1 1 d . . . . .
H93 H 0.379118 0.384463 0.238040 0.030 Uiso 1 1 calc R U . . .
C94 C 0.39744(9) 0.32842(7) 0.23874(11) 0.0297(5) Uani 1 1 d . . . . .
C95 C 0.39645(8) 0.29451(6) 0.27594(11) 0.0277(5) Uani 1 1 d . . . . .
H95 H 0.407557 0.271981 0.258291 0.033 Uiso 1 1 calc R U . . .
C96 C 0.38027(7) 0.29170(6) 0.33695(10) 0.0211(4) Uani 1 1 d . . . . .
C97 C 0.37944(8) 0.25451(6) 0.37730(12) 0.0265(4) Uani 1 1 d . . . . .
C98 C 0.41705(11) 0.33026(8) 0.17268(13) 0.0446(7) Uani 1 1 d . . . . .
O100 O 0.34875(6) 1.01780(4) 0.18900(9) 0.0301(3) Uani 1 1 d . . . . .
C100 C 0.37655(9) 1.04855(6) 0.22654(16) 0.0390(6) Uani 1 1 d . . . . .
H10A H 0.366248 1.072080 0.199349 0.059 Uiso 1 1 calc R U . . .
H10B H 0.370753 1.050844 0.273857 0.059 Uiso 1 1 calc R U . . .
H10C H 0.411968 1.044105 0.232522 0.059 Uiso 1 1 calc R U . . .
C101 C 0.37156(7) 0.90794(5) 0.26897(10) 0.0172(4) Uani 1 1 d . . . . .
C102 C 0.39790(7) 0.93740(6) 0.30981(11) 0.0208(4) Uani 1 1 d . . . . .
H102 H 0.420696 0.932074 0.355227 0.025 Uiso 1 1 calc R U . . .
C103 C 0.39137(7) 0.97470(6) 0.28516(11) 0.0220(4) Uani 1 1 d . . . . .
H103 H 0.409639 0.994723 0.313545 0.026 Uiso 1 1 calc R U . . .
C104 C 0.35817(8) 0.98249(6) 0.21912(12) 0.0230(4) Uani 1 1 d . . . . .
C105 C 0.33206(7) 0.95310(6) 0.17768(12) 0.0224(4) Uani 1 1 d . . . . .
H105 H 0.309209 0.958485 0.132338 0.027 Uiso 1 1 calc R U . . .
C106 C 0.33902(7) 0.91614(6) 0.20179(11) 0.0204(4) Uani 1 1 d . . . . .
H106 H 0.321548 0.896099 0.172488 0.025 Uiso 1 1 calc R U . . .
C171 C 0.35241(10) 0.72596(7) 0.31555(16) 0.0412(6) Uani 1 1 d . . . . .
H17G H 0.352657 0.701556 0.340027 0.062 Uiso 1 1 calc R U . . .
H17H H 0.343052 0.746269 0.343801 0.062 Uiso 1 1 calc R U . . .
H17I H 0.328338 0.724920 0.267879 0.062 Uiso 1 1 calc R U . . .
C172 C 0.44231(11) 0.73577(7) 0.38181(12) 0.0370(6) Uani 1 1 d . . . . .
H17D H 0.442527 0.711498 0.406731 0.056 Uiso 1 1 calc R U . . .
H17E H 0.475382 0.740621 0.376114 0.056 Uiso 1 1 calc R U . . .
H17F H 0.433410 0.756306 0.409998 0.056 Uiso 1 1 calc R U . . .
C173 C 0.41852(10) 0.70097(6) 0.26627(12) 0.0329(5) Uani 1 1 d . . . . .
H17A H 0.418014 0.677168 0.292317 0.049 Uiso 1 1 calc R U . . .
H17B H 0.394757 0.699329 0.218415 0.049 Uiso 1 1 calc R U . . .
H17C H 0.451961 0.705261 0.261544 0.049 Uiso 1 1 calc R U . . .
C181 C 0.44726(10) 0.77145(7) 0.07820(12) 0.0359(6) Uani 1 1 d . . . . .
H18A H 0.419483 0.753674 0.072161 0.054 Uiso 1 1 calc R U . . .
H18B H 0.456103 0.773482 0.032966 0.054 Uiso 1 1 calc R U . . .
H18C H 0.475945 0.762134 0.116039 0.054 Uiso 1 1 calc R U . . .
C182 C 0.47622(9) 0.83723(7) 0.10798(12) 0.0300(5) Uani 1 1 d . . . . .
H18D H 0.467536 0.862610 0.121464 0.045 Uiso 1 1 calc R U . . .
H18E H 0.504688 0.827422 0.145593 0.045 Uiso 1 1 calc R U . . .
H18F H 0.484846 0.838770 0.062519 0.045 Uiso 1 1 calc R U . . .
C183 C 0.38769(9) 0.82464(7) 0.03841(12) 0.0315(5) Uani 1 1 d . . . . .
H18G H 0.359549 0.807308 0.033298 0.047 Uiso 1 1 calc R U . . .
H18H H 0.378302 0.850222 0.049775 0.047 Uiso 1 1 calc R U . . .
H18I H 0.396906 0.825333 -0.006662 0.047 Uiso 1 1 calc R U . . .
O200 O 0.16647(6) 0.98365(4) 0.40881(9) 0.0295(4) Uani 1 1 d . . . . .
C200 C 0.15095(8) 1.01579(6) 0.36359(13) 0.0285(5) Uani 1 1 d . . . . .
H20A H 0.120096 1.025935 0.370492 0.043 Uiso 1 1 calc R U . . .
H20B H 0.176811 1.035388 0.375779 0.043 Uiso 1 1 calc R U . . .
H20C H 0.145255 1.008193 0.313320 0.043 Uiso 1 1 calc R U . . .
C201 C 0.29577(7) 0.92725(5) 0.41062(10) 0.0169(4) Uani 1 1 d . . . . .
C202 C 0.26883(8) 0.91816(6) 0.45821(11) 0.0241(4) Uani 1 1 d . . . . .
H202 H 0.280285 0.898670 0.492833 0.029 Uiso 1 1 calc R U . . .
C203 C 0.22563(8) 0.93723(6) 0.45548(12) 0.0279(5) Uani 1 1 d . . . . .
H203 H 0.207046 0.930665 0.487771 0.033 Uiso 1 1 calc R U . . .
C204 C 0.20911(7) 0.96601(6) 0.40579(11) 0.0212(4) Uani 1 1 d . . . . .
C205 C 0.23569(7) 0.97505(6) 0.35808(11) 0.0206(4) Uani 1 1 d . . . . .
H205 H 0.224351 0.994689 0.323737 0.025 Uiso 1 1 calc R U . . .
C206 C 0.27915(7) 0.95533(6) 0.36036(10) 0.0197(4) Uani 1 1 d . . . . .
H206 H 0.297288 0.961298 0.327190 0.024 Uiso 1 1 calc R U . . .
C271 C 0.48311(9) 0.84431(7) 0.61212(13) 0.0334(5) Uani 1 1 d . . . . .
H27A H 0.508680 0.824982 0.630716 0.050 Uiso 1 1 calc R U . . .
H27B H 0.472027 0.854790 0.651787 0.050 Uiso 1 1 calc R U . . .
H27C H 0.454819 0.832710 0.576713 0.050 Uiso 1 1 calc R U . . .
C272 C 0.54972(8) 0.89331(7) 0.63162(12) 0.0310(5) Uani 1 1 d . . . . .
H27D H 0.574943 0.873553 0.648605 0.046 Uiso 1 1 calc R U . . .
H27E H 0.563630 0.913943 0.609369 0.046 Uiso 1 1 calc R U . . .
H27F H 0.539433 0.903344 0.672322 0.046 Uiso 1 1 calc R U . . .
C273 C 0.52282(8) 0.86041(7) 0.51432(12) 0.0298(5) Uani 1 1 d . . . . .
H27G H 0.548850 0.841441 0.533047 0.045 Uiso 1 1 calc R U . . .
H27H H 0.494931 0.848485 0.478691 0.045 Uiso 1 1 calc R U . . .
H27I H 0.536207 0.881174 0.491690 0.045 Uiso 1 1 calc R U . . .
C281 C 0.39016(11) 1.03415(8) 0.55921(18) 0.0562(9) Uani 1 1 d . . . . .
H28G H 0.362323 1.021792 0.571457 0.084 Uiso 1 1 calc R U . . .
H28H H 0.396449 1.059033 0.582777 0.084 Uiso 1 1 calc R U . . .
H28I H 0.381961 1.037506 0.507037 0.084 Uiso 1 1 calc R U . . .
C282 C 0.44962(12) 1.00692(8) 0.66684(14) 0.0480(7) Uani 1 1 d . . . . .
H28D H 0.479370 0.991090 0.684056 0.072 Uiso 1 1 calc R U . . .
H28E H 0.456295 1.032399 0.687807 0.072 Uiso 1 1 calc R U . . .
H28F H 0.422054 0.995411 0.681135 0.072 Uiso 1 1 calc R U . . .
C283 C 0.47874(11) 1.02958(8) 0.56466(17) 0.0472(7) Uani 1 1 d . . . . .
H28A H 0.508756 1.013941 0.580774 0.071 Uiso 1 1 calc R U . . .
H28B H 0.470269 1.032951 0.512473 0.071 Uiso 1 1 calc R U . . .
H28C H 0.484757 1.054479 0.588213 0.071 Uiso 1 1 calc R U . . .
O300 O 0.22163(6) 0.86656(5) 0.02405(8) 0.0331(4) Uani 1 1 d . . . . .
C300 C 0.19330(11) 0.89802(8) -0.01112(13) 0.0439(7) Uani 1 1 d . . . . .
H30A H 0.188087 0.895811 -0.063065 0.066 Uiso 1 1 calc R U . . .
H30B H 0.161072 0.898307 -0.000779 0.066 Uiso 1 1 calc R U . . .
H30C H 0.211171 0.921661 0.006210 0.066 Uiso 1 1 calc R U . . .
C301 C 0.26105(7) 0.85636(6) 0.24544(10) 0.0186(4) Uani 1 1 d . . . . .
C302 C 0.23303(7) 0.88758(6) 0.21420(11) 0.0213(4) Uani 1 1 d . . . . .
H302 H 0.223665 0.906115 0.243548 0.026 Uiso 1 1 calc R U . . .
C303 C 0.21858(7) 0.89181(6) 0.13973(11) 0.0230(4) Uani 1 1 d . . . . .
H303 H 0.199180 0.913107 0.118276 0.028 Uiso 1 1 calc R U . . .
C304 C 0.23252(8) 0.86494(6) 0.09718(11) 0.0239(4) Uani 1 1 d . . . . .
C305 C 0.25968(7) 0.83335(6) 0.12854(11) 0.0234(4) Uani 1 1 d . . . . .
H305 H 0.268807 0.814703 0.099181 0.028 Uiso 1 1 calc R U . . .
C306 C 0.27346(7) 0.82888(6) 0.20188(11) 0.0213(4) Uani 1 1 d . . . . .
H306 H 0.291540 0.806937 0.222920 0.026 Uiso 1 1 calc R U . . .
C371 C 0.22581(12) 0.78433(15) 0.5828(2) 0.0976(18) Uani 1 1 d . . . . .
H37G H 0.206703 0.806016 0.592457 0.146 Uiso 1 1 calc R U . . .
H37H H 0.243040 0.771896 0.628236 0.146 Uiso 1 1 calc R U . . .
H37I H 0.203265 0.766142 0.551585 0.146 Uiso 1 1 calc R U . . .
C372 C 0.29734(12) 0.76477(10) 0.5415(2) 0.0731(12) Uani 1 1 d . . . . .
H37D H 0.313181 0.755215 0.590043 0.110 Uiso 1 1 calc R U . . .
H37E H 0.322965 0.772984 0.519342 0.110 Uiso 1 1 calc R U . . .
H37F H 0.277364 0.744513 0.512511 0.110 Uiso 1 1 calc R U . . .
C373 C 0.29516(11) 0.83038(11) 0.59141(15) 0.0603(9) Uani 1 1 d . . . . .
H37A H 0.273749 0.852307 0.592171 0.090 Uiso 1 1 calc R U . . .
H37B H 0.321690 0.837950 0.570492 0.090 Uiso 1 1 calc R U . . .
H37C H 0.309807 0.821250 0.640558 0.090 Uiso 1 1 calc R U . . .
C381 C 0.08849(8) 0.85318(7) 0.27730(13) 0.0329(5) Uani 1 1 d . . . . .
H38G H 0.101303 0.841694 0.240096 0.049 Uiso 1 1 calc R U . . .
H38H H 0.052087 0.852869 0.261596 0.049 Uiso 1 1 calc R U . . .
H38I H 0.100203 0.879502 0.285529 0.049 Uiso 1 1 calc R U . . .
C382 C 0.08670(10) 0.79012(8) 0.33169(17) 0.0476(7) Uani 1 1 d . . . . .
H38D H 0.100170 0.778356 0.295399 0.071 Uiso 1 1 calc R U . . .
H38E H 0.096548 0.775118 0.376021 0.071 Uiso 1 1 calc R U . . .
H38F H 0.050370 0.790973 0.313878 0.071 Uiso 1 1 calc R U . . .
C383 C 0.08639(10) 0.84920(10) 0.40326(15) 0.0520(8) Uani 1 1 d . . . . .
H38A H 0.097781 0.835154 0.448565 0.078 Uiso 1 1 calc R U . . .
H38B H 0.098117 0.875545 0.410702 0.078 Uiso 1 1 calc R U . . .
H38C H 0.050001 0.848912 0.386769 0.078 Uiso 1 1 calc R U . . .
O400 O 0.04436(7) 0.16197(5) 0.55893(9) 0.0409(4) Uani 1 1 d . . . . .
C400 C 0.05399(12) 0.20050(9) 0.58022(15) 0.0520(8) Uani 1 1 d . . . . .
H40A H 0.046047 0.204722 0.625659 0.078 Uiso 1 1 calc R U . . .
H40B H 0.089165 0.206182 0.586552 0.078 Uiso 1 1 calc R U . . .
H40C H 0.033421 0.217183 0.543146 0.078 Uiso 1 1 calc R U . . .
C401 C 0.07086(7) 0.12271(5) 0.37176(10) 0.0162(4) Uani 1 1 d . . . . .
C402 C 0.05580(7) 0.09862(6) 0.41823(10) 0.0204(4) Uani 1 1 d . . . . .
H402 H 0.051440 0.072266 0.407520 0.025 Uiso 1 1 calc R U . . .
C403 C 0.04712(8) 0.11275(7) 0.48000(11) 0.0258(4) Uani 1 1 d . . . . .
H403 H 0.036745 0.096090 0.511505 0.031 Uiso 1 1 calc R U . . .
C404 C 0.05348(8) 0.15107(7) 0.49618(11) 0.0268(5) Uani 1 1 d . . . . .
C405 C 0.06870(8) 0.17536(6) 0.45038(11) 0.0241(4) Uani 1 1 d . . . . .
H405 H 0.073199 0.201683 0.461348 0.029 Uiso 1 1 calc R U . . .
C406 C 0.07737(7) 0.16105(6) 0.38835(10) 0.0194(4) Uani 1 1 d . . . . .
H406 H 0.087865 0.177701 0.356940 0.023 Uiso 1 1 calc R U . . .
C471 C 0.16240(9) 0.07811(7) 0.10658(11) 0.0291(5) Uani 1 1 d . . . . .
H47G H 0.127795 0.084307 0.103440 0.044 Uiso 1 1 calc R U . . .
H47H H 0.181803 0.101615 0.111150 0.044 Uiso 1 1 calc R U . . .
H47I H 0.163734 0.064531 0.063059 0.044 Uiso 1 1 calc R U . . .
C472 C 0.15535(8) 0.01535(6) 0.16400(11) 0.0241(4) Uani 1 1 d . . . . .
H47D H 0.120460 0.020503 0.160747 0.036 Uiso 1 1 calc R U . . .
H47E H 0.157438 0.002417 0.120208 0.036 Uiso 1 1 calc R U . . .
H47F H 0.169787 -0.000908 0.205693 0.036 Uiso 1 1 calc R U . . .
C473 C 0.23793(7) 0.04327(6) 0.17713(11) 0.0249(4) Uani 1 1 d . . . . .
H47A H 0.239197 0.029370 0.133914 0.037 Uiso 1 1 calc R U . . .
H47B H 0.257205 0.066806 0.180962 0.037 Uiso 1 1 calc R U . . .
H47C H 0.251978 0.027448 0.219596 0.037 Uiso 1 1 calc R U . . .
C481 C 0.25793(9) 0.15330(7) 0.45130(14) 0.0387(6) Uani 1 1 d . . . . .
H48G H 0.250136 0.174627 0.417458 0.058 Uiso 1 1 calc R U . . .
H48H H 0.230627 0.149650 0.472893 0.058 Uiso 1 1 calc R U . . .
H48I H 0.288622 0.158798 0.489113 0.058 Uiso 1 1 calc R U . . .
C482 C 0.30873(10) 0.12442(12) 0.38141(16) 0.0646(11) Uani 1 1 d . . . . .
H48D H 0.314409 0.101796 0.355306 0.097 Uiso 1 1 calc R U . . .
H48E H 0.301441 0.146206 0.348616 0.097 Uiso 1 1 calc R U . . .
H48F H 0.338527 0.129776 0.420937 0.097 Uiso 1 1 calc R U . . .
C483 C 0.27687(11) 0.08428(8) 0.46439(15) 0.0532(8) Uani 1 1 d . . . . .
H48A H 0.281296 0.061065 0.438942 0.080 Uiso 1 1 calc R U . . .
H48B H 0.307551 0.089820 0.502201 0.080 Uiso 1 1 calc R U . . .
H48C H 0.249556 0.080672 0.485981 0.080 Uiso 1 1 calc R U . . .
O500 O -0.15006(7) 0.22287(5) 0.26439(12) 0.0487(5) Uani 1 1 d . . . . .
C500 C -0.19077(11) 0.23114(9) 0.2031(2) 0.0651(10) Uani 1 1 d . . . . .
H50A H -0.208779 0.253377 0.213182 0.098 Uiso 1 1 calc R U . . .
H50B H -0.178265 0.236496 0.161822 0.098 Uiso 1 1 calc R U . . .
H50C H -0.213242 0.209227 0.192320 0.098 Uiso 1 1 calc R U . . .
C501 C -0.05855(7) 0.13057(5) 0.26409(11) 0.0182(4) Uani 1 1 d . . . . .
C502 C -0.09392(7) 0.14024(6) 0.20099(11) 0.0218(4) Uani 1 1 d . . . . .
H502 H -0.096837 0.125549 0.158913 0.026 Uiso 1 1 calc R U . . .
C503 C -0.12525(8) 0.17117(6) 0.19832(14) 0.0302(5) Uani 1 1 d . . . . .
H503 H -0.149504 0.177606 0.154814 0.036 Uiso 1 1 calc R U . . .
C504 C -0.12069(9) 0.19243(6) 0.25967(15) 0.0332(5) Uani 1 1 d . . . . .
C505 C -0.08471(9) 0.18319(6) 0.32257(14) 0.0317(5) Uani 1 1 d . . . . .
H505 H -0.081328 0.198217 0.364360 0.038 Uiso 1 1 calc R U . . .
C506 C -0.05380(8) 0.15249(6) 0.32524(12) 0.0240(4) Uani 1 1 d . . . . .
H506 H -0.029330 0.146312 0.368692 0.029 Uiso 1 1 calc R U . . .
C571 C 0.04479(8) -0.04018(6) 0.29384(13) 0.0275(5) Uani 1 1 d . . . . .
H57G H 0.054750 -0.063986 0.275593 0.041 Uiso 1 1 calc R U . . .
H57H H 0.054635 -0.018622 0.268907 0.041 Uiso 1 1 calc R U . . .
H57I H 0.061115 -0.038146 0.345501 0.041 Uiso 1 1 calc R U . . .
C572 C -0.03733(9) -0.04249(6) 0.19982(12) 0.0295(5) Uani 1 1 d . . . . .
H57D H -0.027110 -0.065975 0.180799 0.044 Uiso 1 1 calc R U . . .
H57E H -0.073435 -0.042641 0.191620 0.044 Uiso 1 1 calc R U . . .
H57F H -0.027917 -0.020554 0.175381 0.044 Uiso 1 1 calc R U . . .
C573 C -0.02555(9) -0.07511(6) 0.31683(13) 0.0300(5) Uani 1 1 d . . . . .
H57A H -0.014151 -0.097967 0.297295 0.045 Uiso 1 1 calc R U . . .
H57B H -0.009739 -0.073806 0.368714 0.045 Uiso 1 1 calc R U . . .
H57C H -0.061712 -0.076157 0.307656 0.045 Uiso 1 1 calc R U . . .
C581 C -0.15834(12) 0.01695(12) 0.39621(19) 0.0726(12) Uani 1 1 d . . . . .
H58G H -0.158699 -0.007198 0.370845 0.109 Uiso 1 1 calc R U . . .
H58H H -0.177031 0.014145 0.431610 0.109 Uiso 1 1 calc R U . . .
H58I H -0.173684 0.036812 0.361619 0.109 Uiso 1 1 calc R U . . .
C582 C -0.10480(11) 0.06504(8) 0.47306(15) 0.0437(7) Uani 1 1 d . . . . .
H58D H -0.070476 0.072256 0.497704 0.066 Uiso 1 1 calc R U . . .
H58E H -0.120212 0.084847 0.438380 0.066 Uiso 1 1 calc R U . . .
H58F H -0.123560 0.062180 0.508371 0.066 Uiso 1 1 calc R U . . .
C583 C -0.08206(18) -0.00181(11) 0.4913(2) 0.0949(17) Uani 1 1 d . . . . .
H58A H -0.081505 -0.026523 0.468162 0.142 Uiso 1 1 calc R U . . .
H58B H -0.048044 0.005741 0.516890 0.142 Uiso 1 1 calc R U . . .
H58C H -0.101875 -0.003747 0.525410 0.142 Uiso 1 1 calc R U . . .
C600 C 0.15548(13) 0.28721(10) 0.26815(19) 0.0662(11) Uani 1 1 d . . . . .
H60A H 0.166298 0.312324 0.288545 0.099 Uiso 1 1 calc R U . . .
H60B H 0.180248 0.268111 0.291391 0.099 Uiso 1 1 calc R U . . .
H60C H 0.151916 0.287543 0.216441 0.099 Uiso 1 1 calc R U . . .
O600 O 0.10933(8) 0.27808(5) 0.27979(10) 0.0467(5) Uani 1 1 d . . . . .
C601 C 0.03914(7) 0.17700(5) 0.20351(10) 0.0167(4) Uani 1 1 d . . . . .
C602 C 0.01467(8) 0.20575(6) 0.22871(11) 0.0212(4) Uani 1 1 d . . . . .
H602 H -0.019114 0.202631 0.227918 0.025 Uiso 1 1 calc R U . . .
C603 C 0.03956(8) 0.23898(6) 0.25498(11) 0.0245(4) Uani 1 1 d . . . . .
H603 H 0.023114 0.258504 0.273256 0.029 Uiso 1 1 calc R U . . .
C604 C 0.08854(9) 0.24377(6) 0.25464(11) 0.0280(5) Uani 1 1 d . . . . .
C605 C 0.11332(8) 0.21502(6) 0.23076(11) 0.0260(5) Uani 1 1 d . . . . .
H605 H 0.147121 0.218124 0.231653 0.031 Uiso 1 1 calc R U . . .
C606 C 0.08837(7) 0.18154(6) 0.20543(10) 0.0194(4) Uani 1 1 d . . . . .
H606 H 0.105309 0.161551 0.189257 0.023 Uiso 1 1 calc R U . . .
C671 C -0.07807(8) 0.06887(6) -0.11864(10) 0.0226(4) Uani 1 1 d . . . . .
H67G H -0.078830 0.043697 -0.140591 0.034 Uiso 1 1 calc R U . . .
H67H H -0.112119 0.078176 -0.126516 0.034 Uiso 1 1 calc R U . . .
H67I H -0.059564 0.086538 -0.140514 0.034 Uiso 1 1 calc R U . . .
C672 C -0.08071(8) 0.03728(6) -0.00477(11) 0.0209(4) Uani 1 1 d . . . . .
H67D H -0.081834 0.012669 -0.028889 0.031 Uiso 1 1 calc R U . . .
H67E H -0.063600 0.034379 0.046482 0.031 Uiso 1 1 calc R U . . .
H67F H -0.114650 0.046363 -0.010645 0.031 Uiso 1 1 calc R U . . .
C673 C 0.00057(7) 0.05196(6) -0.02836(11) 0.0210(4) Uani 1 1 d . . . . .
H67A H -0.000369 0.027190 -0.051853 0.032 Uiso 1 1 calc R U . . .
H67B H 0.018419 0.070249 -0.050034 0.032 Uiso 1 1 calc R U . . .
H67C H 0.017658 0.049428 0.022977 0.032 Uiso 1 1 calc R U . . .
C681 C -0.14120(12) 0.19909(9) -0.09590(19) 0.0264(7) Uani 0.734(3) 1 d . . P A
1
H68A H -0.160341 0.193692 -0.061889 0.040 Uiso 0.734(3) 1 calc R U P A 1
H68B H -0.155699 0.221030 -0.125607 0.040 Uiso 0.734(3) 1 calc R U P A 1
H68C H -0.142066 0.176886 -0.126747 0.040 Uiso 0.734(3) 1 calc R U P A 1
C682 C -0.08767(14) 0.24376(9) -0.00961(18) 0.0271(7) Uani 0.734(3) 1 d . . P A
1
H68D H -0.106317 0.238643 0.025138 0.041 Uiso 0.734(3) 1 calc R U P A 1
H68E H -0.053543 0.251020 0.016038 0.041 Uiso 0.734(3) 1 calc R U P A 1
H68F H -0.103639 0.264539 -0.041479 0.041 Uiso 0.734(3) 1 calc R U P A 1
C683 C -0.05775(11) 0.21633(8) -0.10805(16) 0.0267(6) Uani 0.734(3) 1 d . . P A
1
H68G H -0.057096 0.193530 -0.136806 0.040 Uiso 0.734(3) 1 calc R U P A 1
H68H H -0.073782 0.237160 -0.139728 0.040 Uiso 0.734(3) 1 calc R U P A 1
H68I H -0.023686 0.223640 -0.082212 0.040 Uiso 0.734(3) 1 calc R U P A 1
C691 C -0.1244(4) 0.2022(3) -0.1117(6) 0.0264(7) Uani 0.266(3) 1 d . . P A 2
H69A H -0.148339 0.181303 -0.118857 0.040 Uiso 0.266(3) 1 calc R U P A 2
H69B H -0.098703 0.196090 -0.135232 0.040 Uiso 0.266(3) 1 calc R U P A 2
H69C H -0.141530 0.225605 -0.132426 0.040 Uiso 0.266(3) 1 calc R U P A 2
C692 C -0.0682(4) 0.2425(3) -0.0221(6) 0.0271(7) Uani 0.266(3) 1 d . . P A 2
H69D H -0.054766 0.247214 0.029565 0.041 Uiso 0.266(3) 1 calc R U P A 2
H69E H -0.087667 0.264616 -0.044898 0.041 Uiso 0.266(3) 1 calc R U P A 2
H69F H -0.040741 0.238389 -0.043232 0.041 Uiso 0.266(3) 1 calc R U P A 2
C693 C -0.1421(3) 0.2123(2) 0.0042(4) 0.0267(6) Uani 0.266(3) 1 d . . P A 2
H69G H -0.126873 0.217408 0.055352 0.040 Uiso 0.266(3) 1 calc R U P A 2
H69H H -0.161712 0.188881 -0.001234 0.040 Uiso 0.266(3) 1 calc R U P A 2
H69I H -0.163845 0.233584 -0.017300 0.040 Uiso 0.266(3) 1 calc R U P A 2
O700 O 0.15605(6) 0.52446(5) 0.39501(9) 0.0323(4) Uani 1 1 d . . . . .
C700 C 0.14103(9) 0.54327(7) 0.32792(13) 0.0364(6) Uani 1 1 d . . . . .
H70A H 0.109853 0.556894 0.323636 0.055 Uiso 1 1 calc R U . . .
H70B H 0.166770 0.561419 0.324490 0.055 Uiso 1 1 calc R U . . .
H70C H 0.136053 0.524540 0.289136 0.055 Uiso 1 1 calc R U . . .
C701 C 0.28288(7) 0.45830(6) 0.45075(10) 0.0187(4) Uani 1 1 d . . . . .
C702 C 0.24655(8) 0.45542(6) 0.48631(11) 0.0257(4) Uani 1 1 d . . . . .
H702 H 0.250239 0.437645 0.524330 0.031 Uiso 1 1 calc R U . . .
C703 C 0.20511(8) 0.47834(7) 0.46645(12) 0.0296(5) Uani 1 1 d . . . . .
H703 H 0.180527 0.476572 0.491395 0.035 Uiso 1 1 calc R U . . .
C704 C 0.19900(8) 0.50387(6) 0.41057(11) 0.0233(4) Uani 1 1 d . . . . .
C705 C 0.23492(8) 0.50701(6) 0.37492(11) 0.0243(4) Uani 1 1 d . . . . .
H705 H 0.230896 0.524527 0.336435 0.029 Uiso 1 1 calc R U . . .
C706 C 0.27700(8) 0.48430(6) 0.39583(11) 0.0232(4) Uani 1 1 d . . . . .
H706 H 0.302110 0.486711 0.371954 0.028 Uiso 1 1 calc R U . . .
C771 C 0.53022(9) 0.41338(7) 0.68689(15) 0.0438(7) Uani 1 1 d . . . . .
H77G H 0.519334 0.428422 0.722183 0.066 Uiso 1 1 calc R U . . .
H77H H 0.551417 0.392460 0.711317 0.066 Uiso 1 1 calc R U . . .
H77I H 0.549003 0.429634 0.662873 0.066 Uiso 1 1 calc R U . . .
C772 C 0.45747(9) 0.37098(7) 0.67049(11) 0.0294(5) Uani 1 1 d . . . . .
H77D H 0.428135 0.360230 0.635792 0.044 Uiso 1 1 calc R U . . .
H77E H 0.479644 0.350348 0.693931 0.044 Uiso 1 1 calc R U . . .
H77F H 0.447077 0.385587 0.706769 0.044 Uiso 1 1 calc R U . . .
C773 C 0.50256(9) 0.37384(6) 0.57661(12) 0.0297(5) Uani 1 1 d . . . . .
H77A H 0.473703 0.363329 0.540614 0.045 Uiso 1 1 calc R U . . .
H77B H 0.521413 0.390195 0.552880 0.045 Uiso 1 1 calc R U . . .
H77C H 0.523826 0.353021 0.601325 0.045 Uiso 1 1 calc R U . . .
C781 C 0.40355(8) 0.56555(6) 0.54530(13) 0.0285(5) Uani 1 1 d . . . . .
H78G H 0.416293 0.591621 0.552898 0.043 Uiso 1 1 calc R U . . .
H78H H 0.391349 0.560414 0.493655 0.043 Uiso 1 1 calc R U . . .
H78I H 0.376297 0.562497 0.567196 0.043 Uiso 1 1 calc R U . . .
C782 C 0.48586(8) 0.54296(6) 0.54237(12) 0.0270(5) Uani 1 1 d . . . . .
H78D H 0.513292 0.525430 0.563259 0.041 Uiso 1 1 calc R U . . .
H78E H 0.472329 0.537601 0.490971 0.041 Uiso 1 1 calc R U . . .
H78F H 0.498077 0.569196 0.548899 0.041 Uiso 1 1 calc R U . . .
C783 C 0.46616(8) 0.54765(6) 0.65941(11) 0.0269(5) Uani 1 1 d . . . . .
H78A H 0.492916 0.529860 0.681936 0.040 Uiso 1 1 calc R U . . .
H78B H 0.479301 0.573637 0.664052 0.040 Uiso 1 1 calc R U . . .
H78C H 0.439752 0.545802 0.683222 0.040 Uiso 1 1 calc R U . . .
O800 O 0.15767(6) 0.40917(5) 0.11596(8) 0.0369(4) Uani 1 1 d . . . . .
C800 C 0.17245(10) 0.39102(10) 0.06060(13) 0.0521(8) Uani 1 1 d . . . . .
H80A H 0.153054 0.401089 0.014021 0.078 Uiso 1 1 calc R U . . .
H80B H 0.207847 0.395762 0.066936 0.078 Uiso 1 1 calc R U . . .
H80C H 0.166718 0.363590 0.062321 0.078 Uiso 1 1 calc R U . . .
C801 C 0.22804(7) 0.38150(6) 0.32718(10) 0.0197(4) Uani 1 1 d . . . . .
C802 C 0.23532(8) 0.35834(6) 0.27386(11) 0.0228(4) Uani 1 1 d . . . . .
H802 H 0.256501 0.336824 0.286074 0.027 Uiso 1 1 calc R U . . .
C803 C 0.21162(8) 0.36641(7) 0.20182(11) 0.0268(5) Uani 1 1 d . . . . .
H803 H 0.216146 0.350270 0.164925 0.032 Uiso 1 1 calc R U . . .
C804 C 0.18160(8) 0.39808(7) 0.18489(11) 0.0264(5) Uani 1 1 d . . . . .
C805 C 0.17391(8) 0.42128(6) 0.23824(11) 0.0257(4) Uani 1 1 d . . . . .
H805 H 0.152959 0.442924 0.225900 0.031 Uiso 1 1 calc R U . . .
C806 C 0.19668(8) 0.41300(6) 0.30935(11) 0.0222(4) Uani 1 1 d . . . . .
H806 H 0.191059 0.428688 0.346138 0.027 Uiso 1 1 calc R U . . .
C871 C 0.23386(10) 0.30109(8) 0.67994(13) 0.0412(6) Uani 1 1 d . . . . .
H87A H 0.213128 0.280046 0.655056 0.062 Uiso 1 1 calc R U . . .
H87B H 0.255788 0.291992 0.725691 0.062 Uiso 1 1 calc R U . . .
H87C H 0.212580 0.321450 0.689062 0.062 Uiso 1 1 calc R U . . .
C872 C 0.29919(9) 0.28444(7) 0.62067(13) 0.0338(5) Uani 1 1 d . . . . .
H87D H 0.278788 0.263522 0.594633 0.051 Uiso 1 1 calc R U . . .
H87E H 0.320482 0.294178 0.592400 0.051 Uiso 1 1 calc R U . . .
H87F H 0.319922 0.275183 0.667106 0.051 Uiso 1 1 calc R U . . .
C873 C 0.29710(9) 0.34912(7) 0.67361(12) 0.0349(5) Uani 1 1 d . . . . .
H87G H 0.275398 0.369521 0.681413 0.052 Uiso 1 1 calc R U . . .
H87H H 0.317834 0.339896 0.720078 0.052 Uiso 1 1 calc R U . . .
H87I H 0.318394 0.358891 0.645372 0.052 Uiso 1 1 calc R U . . .
C881 C 0.08514(10) 0.28860(7) 0.44993(16) 0.0417(6) Uani 1 1 d . . . . .
H88A H 0.102599 0.277360 0.496418 0.063 Uiso 1 1 calc R U . . .
H88B H 0.049418 0.283781 0.439697 0.063 Uiso 1 1 calc R U . . .
H88C H 0.097427 0.277176 0.412154 0.063 Uiso 1 1 calc R U . . .
C882 C 0.07320(9) 0.34961(8) 0.50886(13) 0.0380(6) Uani 1 1 d . . . . .
H88D H 0.090487 0.339392 0.556323 0.057 Uiso 1 1 calc R U . . .
H88E H 0.077772 0.377243 0.508871 0.057 Uiso 1 1 calc R U . . .
H88F H 0.037688 0.343749 0.497665 0.057 Uiso 1 1 calc R U . . .
C883 C 0.06683(8) 0.34811(7) 0.37922(12) 0.0310(5) Uani 1 1 d . . . . .
H88G H 0.079937 0.336922 0.342048 0.046 Uiso 1 1 calc R U . . .
H88H H 0.031350 0.342256 0.368739 0.046 Uiso 1 1 calc R U . . .
H88I H 0.071434 0.375750 0.379945 0.046 Uiso 1 1 calc R U . . .
O900 O 0.35090(8) 0.53276(5) 0.23335(12) 0.0556(6) Uani 1 1 d . . . . .
C900 C 0.31429(15) 0.54303(11) 0.1682(2) 0.0874(14) Uani 1 1 d . . . . .
H90A H 0.320608 0.568992 0.154604 0.131 Uiso 1 1 calc R U . . .
H90B H 0.316040 0.525407 0.129854 0.131 Uiso 1 1 calc R U . . .
H90C H 0.281167 0.541735 0.175491 0.131 Uiso 1 1 calc R U . . .
C901 C 0.34684(7) 0.42642(6) 0.32377(11) 0.0212(4) Uani 1 1 d . . . . .
C902 C 0.38478(8) 0.45215(6) 0.35211(12) 0.0246(4) Uani 1 1 d . . . . .
H902 H 0.410817 0.445618 0.393603 0.030 Uiso 1 1 calc R U . . .
C903 C 0.38479(9) 0.48716(7) 0.32023(14) 0.0330(5) Uani 1 1 d . . . . .
H903 H 0.410853 0.504662 0.340039 0.040 Uiso 1 1 calc R U . . .
C904 C 0.34720(9) 0.49709(7) 0.25961(15) 0.0363(6) Uani 1 1 d . . . . .
C905 C 0.30978(9) 0.47152(7) 0.23051(13) 0.0355(5) Uani 1 1 d . . . . .
H905 H 0.284087 0.477983 0.188562 0.043 Uiso 1 1 calc R U . . .
C906 C 0.30971(8) 0.43616(7) 0.26271(12) 0.0286(5) Uani 1 1 d . . . . .
H906 H 0.283867 0.418545 0.242497 0.034 Uiso 1 1 calc R U . . .
C971 C 0.41491(9) 0.25730(7) 0.45336(12) 0.0338(5) Uani 1 1 d . . . . .
H97A H 0.414229 0.233378 0.478976 0.051 Uiso 1 1 calc R U . . .
H97B H 0.448729 0.262083 0.450576 0.051 Uiso 1 1 calc R U . . .
H97C H 0.404463 0.278213 0.479154 0.051 Uiso 1 1 calc R U . . .
C972 C 0.32651(10) 0.24660(7) 0.38175(16) 0.0394(6) Uani 1 1 d . . . . .
H97D H 0.326181 0.222723 0.407667 0.059 Uiso 1 1 calc R U . . .
H97E H 0.315744 0.267477 0.407275 0.059 Uiso 1 1 calc R U . . .
H97F H 0.303861 0.244538 0.333130 0.059 Uiso 1 1 calc R U . . .
C973 C 0.39549(11) 0.22075(7) 0.33959(14) 0.0384(6) Uani 1 1 d . . . . .
H97G H 0.394514 0.197462 0.366896 0.058 Uiso 1 1 calc R U . . .
H97H H 0.372870 0.218188 0.291056 0.058 Uiso 1 1 calc R U . . .
H97I H 0.429388 0.224947 0.336636 0.058 Uiso 1 1 calc R U . . .
C981 C 0.45862(13) 0.36263(12) 0.18513(18) 0.0470(9) Uani 0.799(4) 1 d . . P B
1
H98A H 0.485740 0.356638 0.228102 0.070 Uiso 0.799(4) 1 calc R U P B 1
H98B H 0.471611 0.363896 0.143316 0.070 Uiso 0.799(4) 1 calc R U P B 1
H98C H 0.443993 0.387215 0.191597 0.070 Uiso 0.799(4) 1 calc R U P B 1
C982 C 0.44428(18) 0.29424(13) 0.1609(2) 0.0540(11) Uani 0.799(4) 1 d . . P B 1
H98D H 0.470835 0.288421 0.204680 0.081 Uiso 0.799(4) 1 calc R U P B 1
H98E H 0.420806 0.272963 0.149581 0.081 Uiso 0.799(4) 1 calc R U P B 1
H98F H 0.458667 0.298263 0.120985 0.081 Uiso 0.799(4) 1 calc R U P B 1
C983 C 0.37677(14) 0.33993(14) 0.10787(17) 0.0515(11) Uani 0.799(4) 1 d . . P B
1
H98G H 0.359919 0.363054 0.116739 0.077 Uiso 0.799(4) 1 calc R U P B 1
H98H H 0.390731 0.344228 0.067595 0.077 Uiso 0.799(4) 1 calc R U P B 1
H98I H 0.352870 0.318928 0.096191 0.077 Uiso 0.799(4) 1 calc R U P B 1
C984 C 0.3699(5) 0.2990(5) 0.1121(7) 0.0470(9) Uani 0.201(4) 1 d . . P B 2
H98J H 0.336969 0.310647 0.102981 0.070 Uiso 0.201(4) 1 calc R U P B 2
H98K H 0.378027 0.295820 0.066500 0.070 Uiso 0.201(4) 1 calc R U P B 2
H98L H 0.369896 0.274132 0.134795 0.070 Uiso 0.201(4) 1 calc R U P B 2
C985 C 0.3990(7) 0.3654(5) 0.1286(8) 0.0540(11) Uani 0.201(4) 1 d . . P B 2
H98M H 0.366879 0.373186 0.134695 0.081 Uiso 0.201(4) 1 calc R U P B 2
H98N H 0.423163 0.385990 0.144708 0.081 Uiso 0.201(4) 1 calc R U P B 2
H98O H 0.395214 0.359969 0.077841 0.081 Uiso 0.201(4) 1 calc R U P B 2
C986 C 0.4564(6) 0.3118(6) 0.1790(8) 0.0515(11) Uani 0.201(4) 1 d . . P B 2
H98P H 0.457668 0.290269 0.211506 0.077 Uiso 0.201(4) 1 calc R U P B 2
H98Q H 0.457136 0.302392 0.131808 0.077 Uiso 0.201(4) 1 calc R U P B 2
H98R H 0.485085 0.328414 0.198675 0.077 Uiso 0.201(4) 1 calc R U P B 2
C1 C 0.20279(14) 0.24448(9) 0.44898(19) 0.0614(9) Uani 1 1 d . . . . .
H1A H 0.194015 0.271517 0.446550 0.092 Uiso 1 1 calc R U . . .
H1B H 0.182968 0.231593 0.405534 0.092 Uiso 1 1 calc R U . . .
H1C H 0.238169 0.241769 0.452555 0.092 Uiso 1 1 calc R U . . .
C2 C 0.19271(12) 0.22747(9) 0.5118(2) 0.0536(8) Uani 1 1 d . . . . .
N10 N 0.18492(12) 0.21428(8) 0.56122(18) 0.0680(8) Uani 1 1 d . . . . .
N11 N 0.2558(6) 0.6463(5) 0.3629(12) 0.136(4) Uani 0.25 1 d D U P C 1
C3 C 0.2905(7) 0.6265(5) 0.3834(12) 0.120(3) Uani 0.25 1 d D U P C 1
C4 C 0.3281(8) 0.6007(6) 0.3689(15) 0.125(4) Uani 0.25 1 d D U P C 1
H4A H 0.320751 0.574451 0.379533 0.187 Uiso 0.25 1 calc R U P C 1
H4B H 0.361166 0.607782 0.399354 0.187 Uiso 0.25 1 calc R U P C 1
H4C H 0.327473 0.602684 0.318276 0.187 Uiso 0.25 1 calc R U P C 1
N11B N 0.2412(3) 0.6058(3) 0.2907(7) 0.133(3) Uani 0.5 1 d D U P D 2
C3B C 0.2822(3) 0.6064(3) 0.3199(8) 0.126(3) Uani 0.5 1 d D U P D 2
C4B C 0.3369(3) 0.6102(3) 0.3381(8) 0.114(3) Uani 0.5 1 d D U P D 2
H4B1 H 0.352164 0.584895 0.344755 0.172 Uiso 0.5 1 calc R U P D 2
H4B2 H 0.348897 0.624853 0.382635 0.172 Uiso 0.5 1 calc R U P D 2
H4B3 H 0.345856 0.623394 0.299079 0.172 Uiso 0.5 1 calc R U P D 2
N11C N 0.2325(7) 0.5735(5) 0.2453(12) 0.120(4) Uani 0.25 1 d D U P E 3
C3C C 0.2152(6) 0.6008(5) 0.2158(12) 0.097(3) Uani 0.25 1 d D U P E 3
C4C C 0.1982(6) 0.6368(4) 0.1833(10) 0.092(4) Uani 0.25 1 d D U P E 3
H4CA H 0.164739 0.634314 0.153050 0.139 Uiso 0.25 1 d R U P E 3
H4CB H 0.199129 0.655394 0.219940 0.139 Uiso 0.25 1 d R U P E 3
H4CC H 0.219389 0.644834 0.154940 0.139 Uiso 0.25 1 d R U P E 3


_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 1.9801(14) . ?
Mo1 N2 1.9959(16) . ?
Mo1 O3 2.0013(14) . ?
Mo1 N3 2.0077(16) . ?
Mo1 O2 2.0122(14) . ?
Mo1 N1 2.0169(16) . ?
Mo2 O6 1.9864(13) . ?
Mo2 O5 1.9909(13) . ?
Mo2 O4 1.9953(13) . ?
Mo2 N6 2.0009(16) . ?
Mo2 N5 2.0038(15) . ?
Mo2 N4 2.0183(15) . ?
Mo3 O9 1.9883(14) . ?
Mo3 O7 1.9909(14) . ?
Mo3 O8 1.9968(14) . ?
Mo3 N7 1.9977(16) . ?
Mo3 N8 2.0055(16) . ?
Mo3 N9 2.0138(17) . ?
O1 C11 1.330(2) . ?
O2 C21 1.322(2) . ?
O3 C31 1.332(2) . ?
O4 C41 1.325(2) . ?
O5 C51 1.333(2) . ?
O6 C61 1.325(2) . ?
O7 C71 1.325(2) . ?
O8 C81 1.323(2) . ?
O9 C91 1.328(2) . ?
N1 C12 1.397(2) . ?
N1 C101 1.430(2) . ?
N2 C22 1.394(2) . ?
N2 C201 1.435(2) . ?
N3 C32 1.393(2) . ?
N3 C301 1.435(2) . ?
N4 C42 1.396(2) . ?
N4 C401 1.433(2) . ?
N5 C52 1.399(2) . ?
N5 C501 1.435(2) . ?
N6 C62 1.393(2) . ?
N6 C601 1.430(2) . ?
N7 C72 1.396(2) . ?
N7 C701 1.436(2) . ?
N8 C82 1.389(2) . ?
N8 C801 1.431(2) . ?
N9 C92 1.398(3) . ?
N9 C901 1.436(3) . ?
C11 C16 1.399(3) . ?
C11 C12 1.407(3) . ?
C12 C13 1.400(3) . ?
C13 C14 1.389(3) . ?
C14 C15 1.396(3) . ?
C14 C18 1.531(3) . ?
C15 C16 1.387(3) . ?
C16 C17 1.524(3) . ?
C17 C171 1.529(3) . ?
C17 C173 1.529(3) . ?
C17 C172 1.532(3) . ?
C18 C182 1.524(3) . ?
C18 C181 1.531(3) . ?
C18 C183 1.534(3) . ?
C21 C26 1.403(3) . ?
C21 C22 1.405(3) . ?
C22 C23 1.396(3) . ?
C23 C24 1.378(3) . ?
C24 C25 1.410(3) . ?
C24 C28 1.534(3) . ?
C25 C26 1.388(3) . ?
C26 C27 1.526(3) . ?
C27 C272 1.529(3) . ?
C27 C271 1.534(3) . ?
C27 C273 1.538(3) . ?
C28 C281 1.500(3) . ?
C28 C283 1.531(4) . ?
C28 C282 1.542(3) . ?
C31 C32 1.401(3) . ?
C31 C36 1.402(3) . ?
C32 C33 1.398(3) . ?
C33 C34 1.373(3) . ?
C34 C35 1.405(3) . ?
C34 C38 1.529(3) . ?
C35 C36 1.386(3) . ?
C36 C37 1.525(3) . ?
C37 C372 1.521(5) . ?
C37 C371 1.531(4) . ?
C37 C373 1.544(5) . ?
C38 C383 1.522(3) . ?
C38 C381 1.527(3) . ?
C38 C382 1.529(3) . ?
C41 C46 1.403(3) . ?
C41 C42 1.403(3) . ?
C42 C43 1.397(3) . ?
C43 C44 1.388(3) . ?
C44 C45 1.399(3) . ?
C44 C48 1.530(3) . ?
C45 C46 1.387(3) . ?
C46 C47 1.526(3) . ?
C47 C473 1.526(3) . ?
C47 C472 1.531(3) . ?
C47 C471 1.532(3) . ?
C48 C481 1.520(3) . ?
C48 C483 1.523(4) . ?
C48 C482 1.529(3) . ?
C51 C52 1.401(3) . ?
C51 C56 1.407(3) . ?
C52 C53 1.400(3) . ?
C53 C54 1.378(3) . ?
C54 C55 1.399(3) . ?
C54 C58 1.529(3) . ?
C55 C56 1.385(3) . ?
C56 C57 1.525(3) . ?
C57 C571 1.529(3) . ?
C57 C573 1.531(3) . ?
C57 C572 1.533(3) . ?
C58 C582 1.506(3) . ?
C58 C581 1.519(4) . ?
C58 C583 1.527(4) . ?
C61 C62 1.405(3) . ?
C61 C66 1.408(2) . ?
C62 C63 1.396(3) . ?
C63 C64 1.378(3) . ?
C64 C65 1.410(3) . ?
C64 C68 1.551(3) . ?
C64 C69 1.559(9) . ?
C65 C66 1.381(3) . ?
C66 C67 1.526(2) . ?
C67 C671 1.528(3) . ?
C67 C672 1.532(3) . ?
C67 C673 1.534(3) . ?
C68 C683 1.527(4) . ?
C68 C682 1.529(4) . ?
C68 C681 1.542(4) . ?
C69 C691 1.477(14) . ?
C69 C692 1.509(14) . ?
C69 C693 1.545(12) . ?
C71 C76 1.401(3) . ?
C71 C72 1.408(3) . ?
C72 C73 1.392(3) . ?
C73 C74 1.378(3) . ?
C74 C75 1.409(3) . ?
C74 C78 1.527(3) . ?
C75 C76 1.385(3) . ?
C76 C77 1.532(3) . ?
C77 C771 1.525(3) . ?
C77 C773 1.531(3) . ?
C77 C772 1.535(3) . ?
C78 C781 1.524(3) . ?
C78 C782 1.529(3) . ?
C78 C783 1.531(3) . ?
C81 C86 1.405(3) . ?
C81 C82 1.406(3) . ?
C82 C83 1.399(3) . ?
C83 C84 1.378(3) . ?
C84 C85 1.415(3) . ?
C84 C88 1.530(3) . ?
C85 C86 1.385(3) . ?
C86 C87 1.533(3) . ?
C87 C873 1.531(3) . ?
C87 C872 1.533(3) . ?
C87 C871 1.535(3) . ?
C88 C883 1.526(3) . ?
C88 C882 1.527(3) . ?
C88 C881 1.533(3) . ?
C91 C96 1.395(3) . ?
C91 C92 1.401(3) . ?
C92 C93 1.392(3) . ?
C93 C94 1.385(3) . ?
C94 C95 1.398(3) . ?
C94 C98 1.533(3) . ?
C95 C96 1.386(3) . ?
C96 C97 1.528(3) . ?
C97 C973 1.528(3) . ?
C97 C971 1.533(3) . ?
C97 C972 1.537(3) . ?
C98 C986 1.256(17) . ?
C98 C983 1.474(4) . ?
C98 C985 1.507(15) . ?
C98 C982 1.529(5) . ?
C98 C981 1.599(5) . ?
C98 C984 1.860(15) . ?
O100 C104 1.366(2) . ?
O100 C100 1.410(3) . ?
C101 C102 1.385(3) . ?
C101 C106 1.394(3) . ?
C102 C103 1.390(3) . ?
C103 C104 1.382(3) . ?
C104 C105 1.385(3) . ?
C105 C106 1.376(3) . ?
O200 C204 1.364(2) . ?
O200 C200 1.421(2) . ?
C201 C206 1.374(3) . ?
C201 C202 1.386(3) . ?
C202 C203 1.373(3) . ?
C203 C204 1.384(3) . ?
C204 C205 1.380(3) . ?
C205 C206 1.393(3) . ?
O300 C304 1.366(2) . ?
O300 C300 1.419(3) . ?
C301 C302 1.387(3) . ?
C301 C306 1.391(3) . ?
C302 C303 1.394(3) . ?
C303 C304 1.382(3) . ?
C304 C305 1.387(3) . ?
C305 C306 1.374(3) . ?
O400 C404 1.368(2) . ?
O400 C400 1.420(3) . ?
C401 C406 1.386(3) . ?
C401 C402 1.387(3) . ?
C402 C403 1.381(3) . ?
C403 C404 1.384(3) . ?
C404 C405 1.384(3) . ?
C405 C406 1.388(3) . ?
O500 C504 1.370(3) . ?
O500 C500 1.427(4) . ?
C501 C502 1.383(3) . ?
C501 C506 1.389(3) . ?
C502 C503 1.390(3) . ?
C503 C504 1.381(3) . ?
C504 C505 1.385(4) . ?
C505 C506 1.377(3) . ?
C600 O600 1.413(3) . ?
O600 C604 1.369(2) . ?
C601 C606 1.381(3) . ?
C601 C602 1.386(3) . ?
C602 C603 1.382(3) . ?
C603 C604 1.387(3) . ?
C604 C605 1.379(3) . ?
C605 C606 1.387(3) . ?
O700 C704 1.365(2) . ?
O700 C700 1.414(3) . ?
C701 C706 1.378(3) . ?
C701 C702 1.387(3) . ?
C702 C703 1.377(3) . ?
C703 C704 1.381(3) . ?
C704 C705 1.378(3) . ?
C705 C706 1.388(3) . ?
O800 C804 1.373(2) . ?
O800 C800 1.409(3) . ?
C801 C802 1.376(3) . ?
C801 C806 1.396(3) . ?
C802 C803 1.397(3) . ?
C803 C804 1.379(3) . ?
C804 C805 1.382(3) . ?
C805 C806 1.378(3) . ?
O900 C904 1.369(3) . ?
O900 C900 1.432(4) . ?
C901 C906 1.382(3) . ?
C901 C902 1.387(3) . ?
C902 C903 1.378(3) . ?
C903 C904 1.385(4) . ?
C904 C905 1.377(4) . ?
C905 C906 1.392(3) . ?
C1 C2 1.456(5) . ?
C2 N10 1.140(4) . ?
N11 C3 1.170(9) . ?
C3 C4 1.480(9) . ?
N11B C3B 1.131(7) . ?
C3B C4B 1.480(7) . ?
N11C C3C 1.154(8) . ?
C3C C4C 1.435(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 N2 163.59(6) . . ?
O1 Mo1 O3 90.98(6) . . ?
N2 Mo1 O3 95.76(6) . . ?
O1 Mo1 N3 101.43(6) . . ?
N2 Mo1 N3 94.67(6) . . ?
O3 Mo1 N3 77.02(6) . . ?
O1 Mo1 O2 88.22(6) . . ?
N2 Mo1 O2 76.72(6) . . ?
O3 Mo1 O2 91.28(6) . . ?
N3 Mo1 O2 164.84(6) . . ?
O1 Mo1 N1 77.35(6) . . ?
N2 Mo1 N1 98.71(6) . . ?
O3 Mo1 N1 163.25(6) . . ?
N3 Mo1 N1 93.38(6) . . ?
O2 Mo1 N1 100.20(6) . . ?
O6 Mo2 O5 87.40(5) . . ?
O6 Mo2 O4 87.41(5) . . ?
O5 Mo2 O4 91.55(5) . . ?
O6 Mo2 N6 76.75(6) . . ?
O5 Mo2 N6 157.86(6) . . ?
O4 Mo2 N6 102.91(6) . . ?
O6 Mo2 N5 105.66(6) . . ?
O5 Mo2 N5 77.18(6) . . ?
O4 Mo2 N5 162.10(6) . . ?
N6 Mo2 N5 92.14(6) . . ?
O6 Mo2 N4 160.07(6) . . ?
O5 Mo2 N4 104.32(6) . . ?
O4 Mo2 N4 76.38(6) . . ?
N6 Mo2 N4 95.42(6) . . ?
N5 Mo2 N4 92.79(6) . . ?
O9 Mo3 O7 90.36(6) . . ?
O9 Mo3 O8 89.03(6) . . ?
O7 Mo3 O8 84.93(6) . . ?
O9 Mo3 N7 161.34(6) . . ?
O7 Mo3 N7 77.70(6) . . ?
O8 Mo3 N7 103.93(6) . . ?
O9 Mo3 N8 100.57(6) . . ?
O7 Mo3 N8 158.23(6) . . ?
O8 Mo3 N8 76.58(6) . . ?
N7 Mo3 N8 95.53(6) . . ?
O9 Mo3 N9 76.89(6) . . ?
O7 Mo3 N9 102.59(6) . . ?
O8 Mo3 N9 163.95(6) . . ?
N7 Mo3 N9 91.60(7) . . ?
N8 Mo3 N9 98.22(6) . . ?
C11 O1 Mo1 118.09(12) . . ?
C21 O2 Mo1 118.12(12) . . ?
C31 O3 Mo1 117.28(13) . . ?
C41 O4 Mo2 119.41(11) . . ?
C51 O5 Mo2 117.38(11) . . ?
C61 O6 Mo2 118.37(11) . . ?
C71 O7 Mo3 116.98(12) . . ?
C81 O8 Mo3 118.81(12) . . ?
C91 O9 Mo3 119.28(12) . . ?
C12 N1 C101 119.08(15) . . ?
C12 N1 Mo1 115.93(12) . . ?
C101 N1 Mo1 124.40(12) . . ?
C22 N2 C201 114.92(15) . . ?
C22 N2 Mo1 117.28(12) . . ?
C201 N2 Mo1 126.41(12) . . ?
C32 N3 C301 117.52(16) . . ?
C32 N3 Mo1 116.11(13) . . ?
C301 N3 Mo1 126.27(13) . . ?
C42 N4 C401 116.48(15) . . ?
C42 N4 Mo2 116.87(12) . . ?
C401 N4 Mo2 126.65(12) . . ?
C52 N5 C501 116.65(15) . . ?
C52 N5 Mo2 115.37(12) . . ?
C501 N5 Mo2 127.99(12) . . ?
C62 N6 C601 116.83(15) . . ?
C62 N6 Mo2 116.56(12) . . ?
C601 N6 Mo2 126.46(12) . . ?
C72 N7 C701 117.45(16) . . ?
C72 N7 Mo3 115.31(12) . . ?
C701 N7 Mo3 127.24(13) . . ?
C82 N8 C801 117.24(16) . . ?
C82 N8 Mo3 117.34(12) . . ?
C801 N8 Mo3 125.39(13) . . ?
C92 N9 C901 115.17(16) . . ?
C92 N9 Mo3 116.67(13) . . ?
C901 N9 Mo3 128.16(13) . . ?
O1 C11 C16 123.30(17) . . ?
O1 C11 C12 115.37(17) . . ?
C16 C11 C12 121.32(17) . . ?
N1 C12 C13 127.79(17) . . ?
N1 C12 C11 111.84(16) . . ?
C13 C12 C11 120.33(17) . . ?
C14 C13 C12 119.39(18) . . ?
C13 C14 C15 118.49(18) . . ?
C13 C14 C18 120.29(18) . . ?
C15 C14 C18 121.22(18) . . ?
C16 C15 C14 124.27(18) . . ?
C15 C16 C11 116.15(18) . . ?
C15 C16 C17 122.68(18) . . ?
C11 C16 C17 121.15(18) . . ?
C16 C17 C171 110.01(18) . . ?
C16 C17 C173 111.90(17) . . ?
C171 C17 C173 108.1(2) . . ?
C16 C17 C172 108.81(18) . . ?
C171 C17 C172 110.2(2) . . ?
C173 C17 C172 107.85(18) . . ?
C182 C18 C181 107.62(19) . . ?
C182 C18 C14 109.71(17) . . ?
C181 C18 C14 112.07(17) . . ?
C182 C18 C183 110.24(18) . . ?
C181 C18 C183 108.13(18) . . ?
C14 C18 C183 109.04(18) . . ?
O2 C21 C26 124.62(17) . . ?
O2 C21 C22 115.03(17) . . ?
C26 C21 C22 120.33(18) . . ?
N2 C22 C23 126.50(17) . . ?
N2 C22 C21 111.96(17) . . ?
C23 C22 C21 121.45(18) . . ?
C24 C23 C22 119.36(18) . . ?
C23 C24 C25 118.26(18) . . ?
C23 C24 C28 122.63(18) . . ?
C25 C24 C28 119.11(18) . . ?
C26 C25 C24 124.14(18) . . ?
C25 C26 C21 116.45(18) . . ?
C25 C26 C27 123.37(18) . . ?
C21 C26 C27 120.15(18) . . ?
C26 C27 C272 111.74(18) . . ?
C26 C27 C271 108.26(17) . . ?
C272 C27 C271 108.86(18) . . ?
C26 C27 C273 110.07(16) . . ?
C272 C27 C273 107.54(18) . . ?
C271 C27 C273 110.37(19) . . ?
C281 C28 C283 108.7(2) . . ?
C281 C28 C24 112.66(19) . . ?
C283 C28 C24 109.37(19) . . ?
C281 C28 C282 108.5(2) . . ?
C283 C28 C282 107.6(2) . . ?
C24 C28 C282 109.9(2) . . ?
O3 C31 C32 115.31(18) . . ?
O3 C31 C36 124.14(19) . . ?
C32 C31 C36 120.54(19) . . ?
N3 C32 C33 126.72(18) . . ?
N3 C32 C31 112.11(17) . . ?
C33 C32 C31 121.15(18) . . ?
C34 C33 C32 119.63(19) . . ?
C33 C34 C35 118.01(19) . . ?
C33 C34 C38 122.25(19) . . ?
C35 C34 C38 119.74(19) . . ?
C36 C35 C34 124.5(2) . . ?
C35 C36 C31 116.1(2) . . ?
C35 C36 C37 123.4(2) . . ?
C31 C36 C37 120.5(2) . . ?
C372 C37 C36 110.0(3) . . ?
C372 C37 C371 107.4(3) . . ?
C36 C37 C371 111.5(2) . . ?
C372 C37 C373 109.9(2) . . ?
C36 C37 C373 109.3(2) . . ?
C371 C37 C373 108.8(3) . . ?
C383 C38 C381 107.9(2) . . ?
C383 C38 C34 110.37(19) . . ?
C381 C38 C34 111.44(18) . . ?
C383 C38 C382 110.1(2) . . ?
C381 C38 C382 107.3(2) . . ?
C34 C38 C382 109.63(19) . . ?
O4 C41 C46 124.30(16) . . ?
O4 C41 C42 114.65(16) . . ?
C46 C41 C42 121.02(17) . . ?
N4 C42 C43 127.27(17) . . ?
N4 C42 C41 111.98(16) . . ?
C43 C42 C41 120.60(17) . . ?
C44 C43 C42 119.55(17) . . ?
C43 C44 C45 118.35(17) . . ?
C43 C44 C48 121.51(18) . . ?
C45 C44 C48 120.00(17) . . ?
C46 C45 C44 124.13(18) . . ?
C45 C46 C41 116.32(17) . . ?
C45 C46 C47 122.69(17) . . ?
C41 C46 C47 120.96(16) . . ?
C473 C47 C46 112.18(16) . . ?
C473 C47 C472 107.31(17) . . ?
C46 C47 C472 110.71(16) . . ?
C473 C47 C471 109.39(17) . . ?
C46 C47 C471 107.47(16) . . ?
C472 C47 C471 109.76(17) . . ?
C481 C48 C483 109.3(2) . . ?
C481 C48 C482 106.9(2) . . ?
C483 C48 C482 109.3(2) . . ?
C481 C48 C44 111.13(18) . . ?
C483 C48 C44 108.20(19) . . ?
C482 C48 C44 111.94(19) . . ?
O5 C51 C52 115.04(16) . . ?
O5 C51 C56 124.28(16) . . ?
C52 C51 C56 120.57(16) . . ?
N5 C52 C53 127.18(17) . . ?
N5 C52 C51 111.91(16) . . ?
C53 C52 C51 120.80(18) . . ?
C54 C53 C52 119.46(18) . . ?
C53 C54 C55 118.44(18) . . ?
C53 C54 C58 121.44(18) . . ?
C55 C54 C58 120.11(18) . . ?
C56 C55 C54 124.18(18) . . ?
C55 C56 C51 116.20(17) . . ?
C55 C56 C57 122.64(17) . . ?
C51 C56 C57 121.10(16) . . ?
C56 C57 C571 110.70(16) . . ?
C56 C57 C573 112.37(16) . . ?
C571 C57 C573 107.66(17) . . ?
C56 C57 C572 108.16(16) . . ?
C571 C57 C572 109.72(17) . . ?
C573 C57 C572 108.19(18) . . ?
C582 C58 C581 109.2(2) . . ?
C582 C58 C583 106.8(2) . . ?
C581 C58 C583 109.5(3) . . ?
C582 C58 C54 111.90(18) . . ?
C581 C58 C54 109.3(2) . . ?
C583 C58 C54 110.1(2) . . ?
O6 C61 C62 115.07(16) . . ?
O6 C61 C66 124.09(16) . . ?
C62 C61 C66 120.71(17) . . ?
N6 C62 C63 127.93(17) . . ?
N6 C62 C61 111.14(16) . . ?
C63 C62 C61 120.79(17) . . ?
C64 C63 C62 119.44(18) . . ?
C63 C64 C65 118.43(18) . . ?
C63 C64 C68 124.12(19) . . ?
C65 C64 C68 117.08(19) . . ?
C63 C64 C69 114.8(4) . . ?
C65 C64 C69 124.2(4) . . ?
C66 C65 C64 124.12(18) . . ?
C65 C66 C61 116.04(17) . . ?
C65 C66 C67 123.48(16) . . ?
C61 C66 C67 120.44(16) . . ?
C66 C67 C671 111.59(15) . . ?
C66 C67 C672 110.28(15) . . ?
C671 C67 C672 109.10(16) . . ?
C66 C67 C673 108.77(15) . . ?
C671 C67 C673 107.59(16) . . ?
C672 C67 C673 109.45(16) . . ?
C683 C68 C682 109.0(3) . . ?
C683 C68 C681 108.6(3) . . ?
C682 C68 C681 107.1(3) . . ?
C683 C68 C64 112.5(2) . . ?
C682 C68 C64 110.7(2) . . ?
C681 C68 C64 108.7(2) . . ?
C691 C69 C692 109.8(9) . . ?
C691 C69 C693 109.1(8) . . ?
C692 C69 C693 110.5(8) . . ?
C691 C69 C64 109.0(7) . . ?
C692 C69 C64 105.3(7) . . ?
C693 C69 C64 113.1(6) . . ?
O7 C71 C76 123.75(17) . . ?
O7 C71 C72 115.41(17) . . ?
C76 C71 C72 120.78(18) . . ?
C73 C72 N7 127.00(17) . . ?
C73 C72 C71 121.01(17) . . ?
N7 C72 C71 111.96(17) . . ?
C74 C73 C72 119.33(17) . . ?
C73 C74 C75 118.34(18) . . ?
C73 C74 C78 122.13(17) . . ?
C75 C74 C78 119.44(17) . . ?
C76 C75 C74 124.24(18) . . ?
C75 C76 C71 115.99(17) . . ?
C75 C76 C77 123.68(18) . . ?
C71 C76 C77 120.33(18) . . ?
C771 C77 C773 108.8(2) . . ?
C771 C77 C76 111.66(18) . . ?
C773 C77 C76 109.78(17) . . ?
C771 C77 C772 107.95(19) . . ?
C773 C77 C772 109.01(18) . . ?
C76 C77 C772 109.56(17) . . ?
C781 C78 C74 112.00(16) . . ?
C781 C78 C782 107.24(18) . . ?
C74 C78 C782 108.18(16) . . ?
C781 C78 C783 109.01(17) . . ?
C74 C78 C783 111.34(17) . . ?
C782 C78 C783 108.94(17) . . ?
O8 C81 C86 123.92(18) . . ?
O8 C81 C82 114.88(17) . . ?
C86 C81 C82 121.18(18) . . ?
N8 C82 C83 127.41(18) . . ?
N8 C82 C81 111.76(17) . . ?
C83 C82 C81 120.63(18) . . ?
C84 C83 C82 119.64(18) . . ?
C83 C84 C85 118.38(19) . . ?
C83 C84 C88 122.61(18) . . ?
C85 C84 C88 119.00(18) . . ?
C86 C85 C84 124.07(19) . . ?
C85 C86 C81 116.09(18) . . ?
C85 C86 C87 123.70(19) . . ?
C81 C86 C87 120.20(19) . . ?
C873 C87 C872 109.60(19) . . ?
C873 C87 C86 110.30(18) . . ?
C872 C87 C86 109.26(18) . . ?
C873 C87 C871 107.8(2) . . ?
C872 C87 C871 108.7(2) . . ?
C86 C87 C871 111.09(18) . . ?
C883 C88 C882 108.10(19) . . ?
C883 C88 C84 112.13(17) . . ?
C882 C88 C84 110.27(18) . . ?
C883 C88 C881 108.01(19) . . ?
C882 C88 C881 109.4(2) . . ?
C84 C88 C881 108.89(18) . . ?
O9 C91 C96 124.13(18) . . ?
O9 C91 C92 114.67(18) . . ?
C96 C91 C92 121.20(19) . . ?
C93 C92 N9 127.01(19) . . ?
C93 C92 C91 120.49(19) . . ?
N9 C92 C91 112.38(17) . . ?
C94 C93 C92 119.7(2) . . ?
C93 C94 C95 118.1(2) . . ?
C93 C94 C98 119.7(2) . . ?
C95 C94 C98 122.1(2) . . ?
C96 C95 C94 124.1(2) . . ?
C95 C96 C91 116.26(19) . . ?
C95 C96 C97 123.71(19) . . ?
C91 C96 C97 120.03(18) . . ?
C96 C97 C973 111.74(19) . . ?
C96 C97 C971 109.83(18) . . ?
C973 C97 C971 108.17(19) . . ?
C96 C97 C972 109.80(18) . . ?
C973 C97 C972 107.8(2) . . ?
C971 C97 C972 109.4(2) . . ?
C986 C98 C985 128.6(11) . . ?
C983 C98 C982 111.0(3) . . ?
C986 C98 C94 114.2(7) . . ?
C983 C98 C94 110.7(2) . . ?
C985 C98 C94 111.5(5) . . ?
C982 C98 C94 113.7(2) . . ?
C983 C98 C981 108.4(3) . . ?
C982 C98 C981 103.8(3) . . ?
C94 C98 C981 108.8(2) . . ?
C986 C98 C984 101.8(10) . . ?
C985 C98 C984 93.5(9) . . ?
C94 C98 C984 98.3(4) . . ?
C104 O100 C100 117.66(18) . . ?
C102 C101 C106 118.90(18) . . ?
C102 C101 N1 120.18(17) . . ?
C106 C101 N1 120.71(17) . . ?
C101 C102 C103 120.78(19) . . ?
C104 C103 C102 119.66(19) . . ?
O100 C104 C103 125.10(19) . . ?
O100 C104 C105 115.04(19) . . ?
C103 C104 C105 119.85(19) . . ?
C106 C105 C104 120.41(19) . . ?
C105 C106 C101 120.37(19) . . ?
C204 O200 C200 117.04(16) . . ?
C206 C201 C202 119.95(18) . . ?
C206 C201 N2 123.06(17) . . ?
C202 C201 N2 116.94(17) . . ?
C203 C202 C201 120.23(19) . . ?
C202 C203 C204 120.14(19) . . ?
O200 C204 C205 124.81(18) . . ?
O200 C204 C203 115.34(17) . . ?
C205 C204 C203 119.84(18) . . ?
C204 C205 C206 119.89(18) . . ?
C201 C206 C205 119.93(18) . . ?
C304 O300 C300 117.56(19) . . ?
C302 C301 C306 119.51(18) . . ?
C302 C301 N3 122.51(18) . . ?
C306 C301 N3 117.97(17) . . ?
C301 C302 C303 120.03(19) . . ?
C304 C303 C302 119.87(19) . . ?
O300 C304 C303 125.0(2) . . ?
O300 C304 C305 115.05(19) . . ?
C303 C304 C305 119.91(19) . . ?
C306 C305 C304 120.3(2) . . ?
C305 C306 C301 120.29(19) . . ?
C404 O400 C400 117.3(2) . . ?
C406 C401 C402 119.16(17) . . ?
C406 C401 N4 121.26(17) . . ?
C402 C401 N4 119.57(17) . . ?
C403 C402 C401 120.34(19) . . ?
C402 C403 C404 120.3(2) . . ?
O400 C404 C403 115.5(2) . . ?
O400 C404 C405 124.6(2) . . ?
C403 C404 C405 119.91(18) . . ?
C404 C405 C406 119.6(2) . . ?
C401 C406 C405 120.67(19) . . ?
C504 O500 C500 117.3(2) . . ?
C502 C501 C506 119.44(19) . . ?
C502 C501 N5 118.76(17) . . ?
C506 C501 N5 121.78(18) . . ?
C501 C502 C503 120.9(2) . . ?
C504 C503 C502 119.2(2) . . ?
O500 C504 C503 124.7(2) . . ?
O500 C504 C505 115.3(2) . . ?
C503 C504 C505 120.0(2) . . ?
C506 C505 C504 120.8(2) . . ?
C505 C506 C501 119.7(2) . . ?
C604 O600 C600 117.4(2) . . ?
C606 C601 C602 119.85(18) . . ?
C606 C601 N6 117.89(17) . . ?
C602 C601 N6 122.24(17) . . ?
C603 C602 C601 119.82(19) . . ?
C602 C603 C604 119.9(2) . . ?
O600 C604 C605 124.2(2) . . ?
O600 C604 C603 115.4(2) . . ?
C605 C604 C603 120.46(19) . . ?
C604 C605 C606 119.3(2) . . ?
C601 C606 C605 120.56(19) . . ?
C704 O700 C700 117.82(18) . . ?
C706 C701 C702 119.28(18) . . ?
C706 C701 N7 122.04(18) . . ?
C702 C701 N7 118.64(18) . . ?
C703 C702 C701 119.9(2) . . ?
C702 C703 C704 120.5(2) . . ?
O700 C704 C705 124.87(19) . . ?
O700 C704 C703 115.12(19) . . ?
C705 C704 C703 120.01(19) . . ?
C704 C705 C706 119.32(19) . . ?
C701 C706 C705 120.91(19) . . ?
C804 O800 C800 116.5(2) . . ?
C802 C801 C806 120.00(18) . . ?
C802 C801 N8 119.72(18) . . ?
C806 C801 N8 120.28(18) . . ?
C801 C802 C803 120.2(2) . . ?
C804 C803 C802 119.2(2) . . ?
O800 C804 C803 124.0(2) . . ?
O800 C804 C805 115.2(2) . . ?
C803 C804 C805 120.82(19) . . ?
C806 C805 C804 119.9(2) . . ?
C805 C806 C801 119.82(19) . . ?
C904 O900 C900 116.7(2) . . ?
C906 C901 C902 119.12(19) . . ?
C906 C901 N9 121.17(19) . . ?
C902 C901 N9 119.70(18) . . ?
C903 C902 C901 120.2(2) . . ?
C902 C903 C904 120.7(2) . . ?
O900 C904 C905 125.1(2) . . ?
O900 C904 C903 115.3(2) . . ?
C905 C904 C903 119.6(2) . . ?
C904 C905 C906 119.8(2) . . ?
C901 C906 C905 120.7(2) . . ?
N10 C2 C1 179.7(4) . . ?
N11 C3 C4 151(2) . . ?
N11B C3B C4B 164.1(15) . . ?
N11C C3C C4C 174(3) . . ?

_refine_diff_density_max         0.922
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_ane_183_sq
_database_code_depnum_ccdc_archive 'CCDC 1862127'
_audit_update_record             
;
2018-10-13 deposited with the CCDC.
2018-10-16 downloaded from the CCDC.
;

_vrf_PLAT934_ane_183_sq          
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 5 Check
RESPONSE: The esd values are not much larger than 10. They are not 
beamstop errors so we have chosen not to omit them.  
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'μ-oxo-bis(oxo-(2-(4-benzylphenylamido-4,6-di-tert-butylphenoxo)- (2-(4-benzylphenylamino)-4,6-di-tert-butylphenoxo)molybdenum(VI))toluene solvate'
_chemical_name_common            
'/m(O)-(Mo(O)(PhCH2ap)(PhCH2apH))₂ . C7H8'
_chemical_melting_point          ?
_chemical_formula_moiety         'C108 H126 Mo2 N4 O7, C7 H8'
_chemical_formula_sum            'C115 H134 Mo2 N4 O7'
_chemical_formula_weight         1876.13

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

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

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

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

_cell_length_a                   15.1553(8)
_cell_length_b                   15.2866(8)
_cell_length_c                   23.9707(12)
_cell_angle_alpha                75.3310(16)
_cell_angle_beta                 79.4159(17)
_cell_angle_gamma                72.7891(16)
_cell_volume                     5096.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9782
_cell_measurement_theta_min      2.259
_cell_measurement_theta_max      24.988

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            'Dark Purple'
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_F_000             1984
_exptl_transmission_factor_min   0.662500
_exptl_transmission_factor_max   0.888427
_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.126
_exptl_absorpt_coefficient_mu    0.303
_shelx_estimated_absorpt_T_min   0.895
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.662500
_exptl_absorpt_correction_T_max  0.888427
_exptl_absorpt_process_details   
;
L. Krause, R. Herbst-Irmer, G. M. Sheldrick & D. Stalke. J. Appl.
Cryst., 2015, 48, 3.
;
_exptl_crystal_recrystallization_method 
'Crystals were deposited from the reaction mixture of the ligand, (PhCH2ap)H₂ with MoO₂(acac)₂ in toluene.'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa X8-APEX-II'
_diffrn_measurement_method       'combination of ω and φ-scans '
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            121030
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         0.884
_diffrn_reflns_theta_max         28.440
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             24909
_reflns_number_gt                17856
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX-3 (Bruker, 2015)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2015)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2015)'
_computing_structure_solution    'SHELXT-2014/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker XP (Bruker, 2015)'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'
_refine_special_details          
;
One of the phenyl groups of a benzyl was disordered in 
two orientations. These were both treated as rigid hexagons. The thermal 
parameters of corresponding atoms were fixed as equal while the occupancies 
were summed to a whole and allowed to refine. The C87 benzyl group refined 
to an occupancy of 0.640(4) and the C88 benzyl group to 0.360(4). 
SQUEEZE was used to remove undifferentiated disordered solvent. The results 
showed that there were 110 electrons/cell which was assigned as one toluene 
per formula unit. 
All hydrogen atoms were placed in calculated positions.  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0610P)²+14.2100P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24909
_refine_ls_number_parameters     1088
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.1721
_refine_ls_wR_factor_gt          0.1577
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.04640(2) 0.08712(2) 0.79959(2) 0.01866(8) Uani 1 1 d . . . . .
O O -0.01787(18) 0.08842(18) 0.73939(12) 0.0243(5) Uani 1 1 d . . . . .
N1 N 0.0946(2) -0.0536(2) 0.83006(13) 0.0201(6) Uani 1 1 d . . . . .
O1 O 0.17492(17) 0.04700(18) 0.75368(12) 0.0247(6) Uani 1 1 d . . . . .
Mo2 Mo -0.07935(2) 0.09145(2) 0.67802(2) 0.02041(9) Uani 1 1 d . . . . .
C11 C 0.2285(2) -0.0378(3) 0.76979(16) 0.0207(7) Uani 1 1 d . . . . .
O11 O -0.03980(18) 0.09124(18) 0.85579(12) 0.0253(6) Uani 1 1 d . . . . .
O4 O -0.15181(18) 0.22152(18) 0.68221(12) 0.0259(6) Uani 1 1 d . . . . .
N4 N -0.1779(3) 0.1376(3) 0.6103(2) 0.0515(12) Uani 1 1 d . . . . .
H4 H -0.1418 0.1732 0.5780 0.062 Uiso 1 1 calc R U . . .
O3 O -0.19431(17) 0.06026(18) 0.72932(13) 0.0262(6) Uani 1 1 d . . . . .
N3 N -0.0607(2) -0.0485(2) 0.68613(14) 0.0233(7) Uani 1 1 d . . . . .
C12 C 0.1858(2) -0.0983(3) 0.81322(16) 0.0205(7) Uani 1 1 d . . . . .
C13 C 0.2341(2) -0.1900(3) 0.83404(17) 0.0223(8) Uani 1 1 d . . . . .
H13 H 0.2039 -0.2311 0.8622 0.027 Uiso 1 1 calc R U . . .
C14 C 0.3268(3) -0.2208(3) 0.81337(18) 0.0244(8) Uani 1 1 d . . . . .
C15 C 0.3676(3) -0.1590(3) 0.76953(17) 0.0241(8) Uani 1 1 d . . . . .
H15 H 0.4310 -0.1814 0.7551 0.029 Uiso 1 1 calc R U . . .
C16 C 0.3222(2) -0.0686(3) 0.74624(17) 0.0220(8) Uani 1 1 d . . . . .
C17 C 0.3666(3) -0.0025(3) 0.69862(17) 0.0258(8) Uani 1 1 d . . . . .
C18 C 0.3867(3) -0.3181(3) 0.8377(2) 0.0335(10) Uani 1 1 d . . . . .
C28 C 0.3389(3) 0.3290(4) 0.8317(2) 0.0405(11) Uani 1 1 d . . . . .
C27 C 0.1325(3) 0.3626(3) 0.6771(2) 0.0399(11) Uani 1 1 d . . . . .
C26 C 0.1661(3) 0.3145(3) 0.73648(19) 0.0283(9) Uani 1 1 d . . . . .
C25 C 0.2346(3) 0.3376(3) 0.7573(2) 0.0321(9) Uani 1 1 d . . . . .
H25 H 0.2589 0.3874 0.7340 0.039 Uiso 1 1 calc R U . . .
C24 C 0.2699(3) 0.2926(3) 0.81016(19) 0.0304(9) Uani 1 1 d . . . . .
C23 C 0.2391(3) 0.2179(3) 0.84368(19) 0.0318(9) Uani 1 1 d . . . . .
H23 H 0.2633 0.1853 0.8793 0.038 Uiso 1 1 calc R U . . .
C22 C 0.1710(3) 0.1902(3) 0.82453(18) 0.0276(8) Uani 1 1 d . . . . .
C21 C 0.1318(3) 0.2418(3) 0.77270(18) 0.0248(8) Uani 1 1 d . . . . .
O21 O 0.00764(19) 0.0887(2) 0.62258(12) 0.0291(6) Uani 1 1 d . . . . .
C51 C 0.0370(2) -0.1053(2) 0.87009(17) 0.0213(8) Uani 1 1 d . . . . .
C48 C -0.4968(3) 0.3522(3) 0.59045(18) 0.0285(9) Uani 1 1 d . . . . .
C47 C -0.2892(3) 0.3722(3) 0.7299(2) 0.0309(9) Uani 1 1 d . . . . .
C46 C -0.3034(3) 0.3285(3) 0.68261(18) 0.0248(8) Uani 1 1 d . . . . .
C45 C -0.3866(3) 0.3578(3) 0.65781(17) 0.0259(8) Uani 1 1 d . . . . .
H45 H -0.4340 0.4080 0.6700 0.031 Uiso 1 1 calc R U . . .
C44 C -0.4043(3) 0.3177(3) 0.61611(17) 0.0255(8) Uani 1 1 d . . . . .
C43 C -0.3368(3) 0.2428(3) 0.59890(18) 0.0284(9) Uani 1 1 d . . . . .
H43 H -0.3473 0.2135 0.5711 0.034 Uiso 1 1 calc R U . . .
C42 C -0.2536(3) 0.2115(3) 0.62317(18) 0.0297(9) Uani 1 1 d . . . . .
C41 C -0.2355(3) 0.2551(3) 0.66371(17) 0.0248(8) Uani 1 1 d . . . . .
C38 C -0.2205(3) -0.3082(3) 0.7571(2) 0.0419(12) Uani 1 1 d . . . . .
C37 C -0.3660(3) 0.0187(3) 0.79631(18) 0.0256(8) Uani 1 1 d . . . . .
C36 C -0.2852(2) -0.0520(3) 0.76988(17) 0.0236(8) Uani 1 1 d . . . . .
C35 C -0.2844(3) -0.1438(3) 0.77453(19) 0.0287(9) Uani 1 1 d . . . . .
H35 H -0.3375 -0.1638 0.7947 0.034 Uiso 1 1 calc R U . . .
C34 C -0.2105(3) -0.2098(3) 0.75141(19) 0.0300(9) Uani 1 1 d . . . . .
C33 C -0.1332(3) -0.1821(3) 0.72221(18) 0.0260(8) Uani 1 1 d . . . . .
H33 H -0.0818 -0.2259 0.7068 0.031 Uiso 1 1 calc R U . . .
C32 C -0.1304(2) -0.0893(3) 0.71518(17) 0.0227(8) Uani 1 1 d . . . . .
C31 C -0.2060(3) -0.0243(3) 0.73906(17) 0.0232(8) Uani 1 1 d . . . . .
C52 C -0.0461(3) -0.1052(3) 0.85333(19) 0.0299(9) Uani 1 1 d . . . . .
H52 H -0.0640 -0.0694 0.8166 0.036 Uiso 1 1 calc R U . . .
C53 C -0.1030(3) -0.1569(3) 0.8899(2) 0.0391(11) Uani 1 1 d . . . . .
H53 H -0.1590 -0.1575 0.8777 0.047 Uiso 1 1 calc R U . . .
C54 C -0.0795(3) -0.2077(3) 0.9438(2) 0.0390(11) Uani 1 1 d . . . . .
C55 C 0.0023(3) -0.2063(3) 0.9606(2) 0.0333(10) Uani 1 1 d . . . . .
H55 H 0.0191 -0.2410 0.9977 0.040 Uiso 1 1 calc R U . . .
C61 C 0.1695(3) 0.0527(3) 0.90222(17) 0.0267(8) Uani 1 1 d . . . . .
C57 C -0.1401(3) -0.2663(4) 0.9850(3) 0.0638(18) Uani 1 1 d . . . . .
H57A H -0.1210 -0.3299 0.9766 0.077 Uiso 1 1 calc R U . . .
H57B H -0.1286 -0.2725 1.0253 0.077 Uiso 1 1 calc R U . . .
C56 C 0.0610(3) -0.1550(3) 0.92422(18) 0.0264(8) Uani 1 1 d . . . . .
H56 H 0.1168 -0.1544 0.9366 0.032 Uiso 1 1 calc R U . . .
C62 C 0.2594(3) -0.0036(3) 0.89859(18) 0.0285(9) Uani 1 1 d . . . . .
H62 H 0.2993 0.0032 0.8631 0.034 Uiso 1 1 calc R U . . .
C63 C 0.2911(3) -0.0691(3) 0.94617(19) 0.0311(9) Uani 1 1 d . . . . .
H63 H 0.3525 -0.1087 0.9431 0.037 Uiso 1 1 calc R U . . .
C64 C 0.2344(3) -0.0789(3) 0.99941(18) 0.0294(9) Uani 1 1 d . . . . .
C65 C 0.1447(3) -0.0225(3) 1.00211(18) 0.0294(9) Uani 1 1 d . . . . .
H65 H 0.1049 -0.0285 1.0377 0.035 Uiso 1 1 calc R U . . .
C66 C 0.1114(3) 0.0426(3) 0.95398(18) 0.0282(9) Uani 1 1 d . . . . .
H66 H 0.0490 0.0803 0.9564 0.034 Uiso 1 1 calc R U . . .
C71 C 0.0236(3) -0.1056(3) 0.66253(18) 0.0243(8) Uani 1 1 d . . . . .
C67 C 0.2716(4) -0.1473(3) 1.0524(2) 0.0442(12) Uani 1 1 d . . . . .
H67A H 0.2232 -0.1396 1.0859 0.053 Uiso 1 1 calc R U . . .
H67B H 0.3258 -0.1308 1.0602 0.053 Uiso 1 1 calc R U . . .
C72 C 0.1052(3) -0.1106(3) 0.6819(2) 0.0328(10) Uani 1 1 d . . . . .
H72 H 0.1048 -0.0740 0.7087 0.039 Uiso 1 1 calc R U . . .
C73 C 0.1880(3) -0.1688(3) 0.6627(2) 0.0397(11) Uani 1 1 d . . . . .
H73 H 0.2438 -0.1728 0.6770 0.048 Uiso 1 1 calc R U . . .
C74 C 0.1906(3) -0.2211(3) 0.6230(2) 0.0390(11) Uani 1 1 d . . . . .
C75 C 0.1090(3) -0.2132(3) 0.6025(2) 0.0356(10) Uani 1 1 d . . . . .
H75 H 0.1102 -0.2477 0.5744 0.043 Uiso 1 1 calc R U . . .
C76 C 0.0253(3) -0.1564(3) 0.62169(18) 0.0286(9) Uani 1 1 d . . . . .
H76 H -0.0303 -0.1522 0.6071 0.034 Uiso 1 1 calc R U . . .
C81 C -0.1883(3) 0.0706(3) 0.58144(19) 0.0303(9) Uani 1 1 d . . . . .
C77 C 0.2816(3) -0.2865(4) 0.6037(3) 0.0580(16) Uani 1 1 d . . . . .
H77A H 0.2975 -0.3415 0.6359 0.070 Uiso 1 1 calc R U . . .
H77B H 0.2726 -0.3094 0.5706 0.070 Uiso 1 1 calc R U . . .
C82 C -0.2538(3) 0.0208(3) 0.60276(19) 0.0333(10) Uani 1 1 d . . . . .
H82 H -0.2957 0.0323 0.6364 0.040 Uiso 1 1 calc R U . . .
C83 C -0.2580(3) -0.0464(3) 0.5747(2) 0.0377(10) Uani 1 1 d . . . . .
H83 H -0.3021 -0.0821 0.5901 0.045 Uiso 1 1 calc R U . . .
C84 C -0.1992(3) -0.0631(3) 0.5245(2) 0.0374(11) Uani 1 1 d . . . . .
C85 C -0.1344(3) -0.0123(3) 0.50387(19) 0.0349(10) Uani 1 1 d . . . . .
H85 H -0.0933 -0.0227 0.4697 0.042 Uiso 1 1 calc R U . . .
C86 C -0.1280(3) 0.0534(3) 0.5319(2) 0.0324(9) Uani 1 1 d . . . . .
H86 H -0.0821 0.0872 0.5174 0.039 Uiso 1 1 calc R U . . .
C171 C 0.3142(3) 0.0269(3) 0.64513(19) 0.0373(10) Uani 1 1 d . . . . .
H17A H 0.3430 0.0694 0.6145 0.056 Uiso 1 1 calc R U . . .
H17B H 0.3170 -0.0288 0.6310 0.056 Uiso 1 1 calc R U . . .
H17C H 0.2491 0.0588 0.6556 0.056 Uiso 1 1 calc R U . . .
C172 C 0.4689(3) -0.0496(3) 0.6796(2) 0.0327(9) Uani 1 1 d . . . . .
H17D H 0.4952 -0.0051 0.6489 0.049 Uiso 1 1 calc R U . . .
H17E H 0.5045 -0.0687 0.7129 0.049 Uiso 1 1 calc R U . . .
H17F H 0.4722 -0.1048 0.6648 0.049 Uiso 1 1 calc R U . . .
C173 C 0.3639(3) 0.0842(3) 0.72021(19) 0.0284(9) Uani 1 1 d . . . . .
H17G H 0.3927 0.1264 0.6893 0.043 Uiso 1 1 calc R U . . .
H17H H 0.2992 0.1167 0.7311 0.043 Uiso 1 1 calc R U . . .
H17I H 0.3983 0.0652 0.7541 0.043 Uiso 1 1 calc R U . . .
C271 C 0.1498(5) 0.2904(4) 0.6402(2) 0.0637(17) Uani 1 1 d . . . . .
H27A H 0.1181 0.2419 0.6603 0.096 Uiso 1 1 calc R U . . .
H27B H 0.1258 0.3211 0.6028 0.096 Uiso 1 1 calc R U . . .
H27C H 0.2168 0.2618 0.6335 0.096 Uiso 1 1 calc R U . . .
C183 C 0.3304(3) -0.3773(3) 0.8820(2) 0.0461(13) Uani 1 1 d . . . . .
H18A H 0.3002 -0.3449 0.9137 0.069 Uiso 1 1 calc R U . . .
H18B H 0.2828 -0.3870 0.8632 0.069 Uiso 1 1 calc R U . . .
H18C H 0.3717 -0.4380 0.8976 0.069 Uiso 1 1 calc R U . . .
C182 C 0.4615(4) -0.3066(4) 0.8684(3) 0.0565(15) Uani 1 1 d . . . . .
H18D H 0.4316 -0.2737 0.8999 0.085 Uiso 1 1 calc R U . . .
H18E H 0.5003 -0.3686 0.8845 0.085 Uiso 1 1 calc R U . . .
H18F H 0.5003 -0.2704 0.8406 0.085 Uiso 1 1 calc R U . . .
C181 C 0.4329(4) -0.3691(4) 0.7889(3) 0.0598(16) Uani 1 1 d . . . . .
H18G H 0.4694 -0.3315 0.7601 0.090 Uiso 1 1 calc R U . . .
H18H H 0.4740 -0.4299 0.8048 0.090 Uiso 1 1 calc R U . . .
H18I H 0.3851 -0.3789 0.7704 0.090 Uiso 1 1 calc R U . . .
C272 C 0.0283(3) 0.4113(4) 0.6864(3) 0.0638(18) Uani 1 1 d . . . . .
H27D H 0.0185 0.4575 0.7103 0.096 Uiso 1 1 calc R U . . .
H27E H 0.0058 0.4429 0.6487 0.096 Uiso 1 1 calc R U . . .
H27F H -0.0059 0.3646 0.7061 0.096 Uiso 1 1 calc R U . . .
C273 C 0.1827(4) 0.4369(4) 0.6446(3) 0.0593(16) Uani 1 1 d . . . . .
H27G H 0.1724 0.4842 0.6677 0.089 Uiso 1 1 calc R U . . .
H27H H 0.2495 0.4074 0.6379 0.089 Uiso 1 1 calc R U . . .
H27I H 0.1585 0.4668 0.6072 0.089 Uiso 1 1 calc R U . . .
C281 C 0.3938(5) 0.3811(6) 0.7818(3) 0.091(3) Uani 1 1 d . . . . .
H28A H 0.4296 0.3387 0.7563 0.137 Uiso 1 1 calc R U . . .
H28B H 0.3508 0.4343 0.7597 0.137 Uiso 1 1 calc R U . . .
H28C H 0.4363 0.4040 0.7972 0.137 Uiso 1 1 calc R U . . .
C282 C 0.2829(5) 0.3944(4) 0.8717(3) 0.0633(17) Uani 1 1 d . . . . .
H28D H 0.2477 0.3603 0.9038 0.095 Uiso 1 1 calc R U . . .
H28E H 0.3253 0.4173 0.8872 0.095 Uiso 1 1 calc R U . . .
H28F H 0.2398 0.4476 0.8497 0.095 Uiso 1 1 calc R U . . .
C283 C 0.4077(3) 0.2486(4) 0.8664(3) 0.0507(14) Uani 1 1 d . . . . .
H28G H 0.3734 0.2141 0.8989 0.076 Uiso 1 1 calc R U . . .
H28H H 0.4450 0.2063 0.8412 0.076 Uiso 1 1 calc R U . . .
H28I H 0.4487 0.2739 0.8814 0.076 Uiso 1 1 calc R U . . .
C381 C -0.2979(4) -0.3011(4) 0.7221(3) 0.0610(17) Uani 1 1 d . . . . .
H38A H -0.3556 -0.2591 0.7361 0.092 Uiso 1 1 calc R U . . .
H38B H -0.2804 -0.2762 0.6810 0.092 Uiso 1 1 calc R U . . .
H38C H -0.3072 -0.3634 0.7267 0.092 Uiso 1 1 calc R U . . .
C373 C -0.3307(3) 0.0546(3) 0.84004(19) 0.0323(9) Uani 1 1 d . . . . .
H37A H -0.3054 0.0017 0.8708 0.048 Uiso 1 1 calc R U . . .
H37B H -0.2818 0.0853 0.8201 0.048 Uiso 1 1 calc R U . . .
H37C H -0.3823 0.0996 0.8572 0.048 Uiso 1 1 calc R U . . .
C372 C -0.4441(3) -0.0265(3) 0.82892(19) 0.0311(9) Uani 1 1 d . . . . .
H37D H -0.4194 -0.0793 0.8598 0.047 Uiso 1 1 calc R U . . .
H37E H -0.4941 0.0200 0.8460 0.047 Uiso 1 1 calc R U . . .
H37F H -0.4687 -0.0490 0.8018 0.047 Uiso 1 1 calc R U . . .
C371 C -0.4056(3) 0.1011(3) 0.74819(19) 0.0291(9) Uani 1 1 d . . . . .
H37G H -0.4572 0.1461 0.7653 0.044 Uiso 1 1 calc R U . . .
H37H H -0.3567 0.1319 0.7282 0.044 Uiso 1 1 calc R U . . .
H37I H -0.4281 0.0780 0.7204 0.044 Uiso 1 1 calc R U . . .
C382 C -0.1311(3) -0.3733(3) 0.7352(3) 0.0512(14) Uani 1 1 d . . . . .
H38D H -0.1130 -0.3476 0.6943 0.077 Uiso 1 1 calc R U . . .
H38E H -0.0817 -0.3792 0.7583 0.077 Uiso 1 1 calc R U . . .
H38F H -0.1410 -0.4352 0.7390 0.077 Uiso 1 1 calc R U . . .
C383 C -0.2449(5) -0.3517(4) 0.8204(3) 0.0687(19) Uani 1 1 d . . . . .
H38G H -0.3025 -0.3116 0.8362 0.103 Uiso 1 1 calc R U . . .
H38H H -0.2535 -0.4138 0.8232 0.103 Uiso 1 1 calc R U . . .
H38I H -0.1943 -0.3578 0.8425 0.103 Uiso 1 1 calc R U . . .
C481 C -0.4786(3) 0.3696(3) 0.52407(19) 0.0415(11) Uani 1 1 d . . . . .
H48A H -0.4440 0.4174 0.5097 0.062 Uiso 1 1 calc R U . . .
H48B H -0.4422 0.3113 0.5122 0.062 Uiso 1 1 calc R U . . .
H48C H -0.5381 0.3914 0.5078 0.062 Uiso 1 1 calc R U . . .
C473 C -0.2033(3) 0.4100(4) 0.7110(3) 0.0560(16) Uani 1 1 d . . . . .
H47A H -0.2119 0.4580 0.6751 0.084 Uiso 1 1 calc R U . . .
H47B H -0.1942 0.4375 0.7416 0.084 Uiso 1 1 calc R U . . .
H47C H -0.1485 0.3587 0.7042 0.084 Uiso 1 1 calc R U . . .
C472 C -0.2766(4) 0.2976(4) 0.7855(2) 0.0531(14) Uani 1 1 d . . . . .
H47D H -0.2240 0.2445 0.7783 0.080 Uiso 1 1 calc R U . . .
H47E H -0.2642 0.3240 0.8156 0.080 Uiso 1 1 calc R U . . .
H47F H -0.3333 0.2761 0.7985 0.080 Uiso 1 1 calc R U . . .
C471 C -0.3711(3) 0.4540(4) 0.7421(3) 0.0461(13) Uani 1 1 d . . . . .
H47G H -0.3800 0.5027 0.7065 0.069 Uiso 1 1 calc R U . . .
H47H H -0.4275 0.4320 0.7552 0.069 Uiso 1 1 calc R U . . .
H47I H -0.3585 0.4798 0.7724 0.069 Uiso 1 1 calc R U . . .
C482 C -0.5508(3) 0.2778(4) 0.6131(3) 0.0473(12) Uani 1 1 d . . . . .
H48D H -0.6102 0.2994 0.5969 0.071 Uiso 1 1 calc R U . . .
H48E H -0.5143 0.2193 0.6015 0.071 Uiso 1 1 calc R U . . .
H48F H -0.5624 0.2671 0.6556 0.071 Uiso 1 1 calc R U . . .
C483 C -0.5574(3) 0.4442(3) 0.60667(19) 0.0341(10) Uani 1 1 d . . . . .
H48G H -0.5237 0.4929 0.5924 0.051 Uiso 1 1 calc R U . . .
H48H H -0.6154 0.4637 0.5890 0.051 Uiso 1 1 calc R U . . .
H48I H -0.5716 0.4349 0.6490 0.051 Uiso 1 1 calc R U . . .
C671 C 0.3007(3) -0.2490(3) 1.04872(19) 0.0384(11) Uani 1 1 d . . . . .
C576 C -0.2860(3) -0.1377(4) 0.9913(2) 0.0412(11) Uani 1 1 d . . . . .
H576 H -0.2498 -0.1017 0.9988 0.049 Uiso 1 1 calc R U . . .
C575 C -0.3808(4) -0.1009(5) 0.9907(2) 0.0552(14) Uani 1 1 d . . . . .
H575 H -0.4095 -0.0398 0.9977 0.066 Uiso 1 1 calc R U . . .
C574 C -0.4334(4) -0.1527(6) 0.9799(3) 0.069(2) Uani 1 1 d . . . . .
H574 H -0.4988 -0.1280 0.9802 0.083 Uiso 1 1 calc R U . . .
C573 C -0.3919(5) -0.2393(6) 0.9689(3) 0.073(2) Uani 1 1 d . . . . .
H573 H -0.4285 -0.2746 0.9611 0.088 Uiso 1 1 calc R U . . .
C572 C -0.2964(4) -0.2771(5) 0.9690(2) 0.0606(16) Uani 1 1 d . . . . .
H572 H -0.2681 -0.3375 0.9608 0.073 Uiso 1 1 calc R U . . .
C571 C -0.2431(3) -0.2265(4) 0.9809(2) 0.0415(11) Uani 1 1 d . . . . .
C676 C 0.2363(5) -0.2923(4) 1.0436(3) 0.0686(18) Uani 1 1 d . . . . .
H676 H 0.1737 -0.2565 1.0403 0.082 Uiso 1 1 calc R U . . .
C675 C 0.2599(7) -0.3865(5) 1.0431(4) 0.100(3) Uani 1 1 d . . . . .
H675 H 0.2133 -0.4144 1.0398 0.120 Uiso 1 1 calc R U . . .
C674 C 0.3470(8) -0.4388(5) 1.0471(3) 0.096(3) Uani 1 1 d . . . . .
H674 H 0.3622 -0.5039 1.0475 0.115 Uiso 1 1 calc R U . . .
C673 C 0.4132(6) -0.3988(6) 1.0505(3) 0.088(3) Uani 1 1 d . . . . .
H673 H 0.4759 -0.4352 1.0518 0.106 Uiso 1 1 calc R U . . .
C672 C 0.3900(4) -0.3030(5) 1.0522(3) 0.0657(18) Uani 1 1 d . . . . .
H672 H 0.4369 -0.2758 1.0558 0.079 Uiso 1 1 calc R U . . .
C771 C 0.3623(3) -0.2429(3) 0.5858(2) 0.0393(11) Uani 1 1 d . . . . .
C776 C 0.3568(3) -0.1623(4) 0.5445(2) 0.0418(11) Uani 1 1 d . . . . .
H776 H 0.3002 -0.1316 0.5282 0.050 Uiso 1 1 calc R U . . .
C871 C -0.1866(4) -0.2271(3) 0.5152(3) 0.0433(18) Uani 0.623(4) 1 d G . P A 1
C872 C -0.2450(4) -0.2816(4) 0.5143(3) 0.065(2) Uani 0.623(4) 1 d G . P A 1
H872 H -0.3007 -0.2538 0.4965 0.078 Uiso 0.623(4) 1 calc R U P A 1
C873 C -0.2220(6) -0.3768(4) 0.5393(4) 0.094(4) Uani 0.623(4) 1 d G . P A 1
H873 H -0.2619 -0.4140 0.5387 0.113 Uiso 0.623(4) 1 calc R U P A 1
C874 C -0.1405(7) -0.4174(3) 0.5653(3) 0.103(4) Uani 0.623(4) 1 d G . P A 1
H874 H -0.1247 -0.4824 0.5825 0.124 Uiso 0.623(4) 1 calc R U P A 1
C875 C -0.0820(5) -0.3629(5) 0.5662(4) 0.102(5) Uani 0.623(4) 1 d G . P A 1
H875 H -0.0263 -0.3907 0.5840 0.123 Uiso 0.623(4) 1 calc R U P A 1
C876 C -0.1051(5) -0.2678(5) 0.5412(3) 0.104(4) Uani 0.623(4) 1 d G . P A 1
H876 H -0.0651 -0.2306 0.5418 0.125 Uiso 0.623(4) 1 calc R U P A 1
C87 C -0.2079(8) -0.1233(6) 0.4846(4) 0.0337(17) Uani 0.623(4) 1 d . . P A 1
H87A H -0.1640 -0.1151 0.4488 0.040 Uiso 0.623(4) 1 calc R U P A 1
H87B H -0.2718 -0.1026 0.4734 0.040 Uiso 0.623(4) 1 calc R U P A 1
C881 C -0.1159(6) -0.2349(6) 0.5130(4) 0.0433(18) Uani 0.377(4) 1 d G . P A 2
C882 C -0.0560(8) -0.2480(7) 0.4627(4) 0.065(2) Uani 0.377(4) 1 d G . P A 2
H882 H -0.0718 -0.2091 0.4263 0.078 Uiso 0.377(4) 1 calc R U P A 2
C883 C 0.0271(7) -0.3179(8) 0.4656(5) 0.094(4) Uani 0.377(4) 1 d G . P A 2
H883 H 0.0681 -0.3269 0.4312 0.113 Uiso 0.377(4) 1 calc R U P A 2
C884 C 0.0503(8) -0.3748(8) 0.5189(6) 0.103(4) Uani 0.377(4) 1 d G . P A 2
H884 H 0.1071 -0.4226 0.5209 0.124 Uiso 0.377(4) 1 calc R U P A 2
C885 C -0.0097(10) -0.3617(9) 0.5692(5) 0.102(5) Uani 0.377(4) 1 d G . P A 2
H885 H 0.0062 -0.4006 0.6057 0.123 Uiso 0.377(4) 1 calc R U P A 2
C886 C -0.0928(9) -0.2918(8) 0.5663(4) 0.104(4) Uani 0.377(4) 1 d G . P A 2
H886 H -0.1337 -0.2829 0.6007 0.125 Uiso 0.377(4) 1 calc R U P A 2
C88 C -0.2039(13) -0.1524(11) 0.5046(7) 0.0337(17) Uani 0.377(4) 1 d . . P A 2
H88A H -0.2584 -0.1734 0.5269 0.040 Uiso 0.377(4) 1 calc R U P A 2
H88B H -0.2135 -0.1346 0.4631 0.040 Uiso 0.377(4) 1 calc R U P A 2
C775 C 0.4320(4) -0.1241(4) 0.5258(3) 0.0549(14) Uani 1 1 d . . . . .
H775 H 0.4277 -0.0687 0.4964 0.066 Uiso 1 1 calc R U . . .
C774 C 0.5127(4) -0.1673(6) 0.5504(3) 0.070(2) Uani 1 1 d . . . . .
H774 H 0.5646 -0.1412 0.5383 0.084 Uiso 1 1 calc R U . . .
C773 C 0.5194(4) -0.2478(6) 0.5924(3) 0.070(2) Uani 1 1 d . . . . .
H773 H 0.5758 -0.2777 0.6091 0.083 Uiso 1 1 calc R U . . .
C772 C 0.4438(4) -0.2858(4) 0.6105(2) 0.0526(14) Uani 1 1 d . . . . .
H772 H 0.4482 -0.3413 0.6399 0.063 Uiso 1 1 calc R U . . .
N2 N 0.1344(3) 0.1176(3) 0.85181(17) 0.0368(9) Uani 1 1 d . . . . .
H2 H 0.0812 0.1559 0.8741 0.044 Uiso 1 1 calc R U . . .
O2 O 0.06225(18) 0.21400(18) 0.76116(12) 0.0256(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O11 1.695(3) . ?
Mo1 O 1.877(3) . ?
Mo1 O2 1.989(3) . ?
Mo1 N1 2.040(3) . ?
Mo1 O1 2.056(3) . ?
Mo1 N2 2.200(3) . ?
O Mo2 1.865(3) . ?
N1 C12 1.384(5) . ?
N1 C51 1.423(5) . ?
O1 C11 1.314(4) . ?
Mo2 O21 1.690(3) . ?
Mo2 O4 1.984(3) . ?
Mo2 N3 2.036(3) . ?
Mo2 O3 2.045(3) . ?
Mo2 N4 2.248(4) . ?
C11 C12 1.406(5) . ?
C11 C16 1.415(5) . ?
O4 C41 1.332(5) . ?
N4 C42 1.403(5) . ?
N4 C81 1.429(5) . ?
N4 H4 1.0000 . ?
O3 C31 1.313(4) . ?
N3 C32 1.374(5) . ?
N3 C71 1.429(5) . ?
C12 C13 1.386(5) . ?
C13 C14 1.382(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.409(6) . ?
C14 C18 1.528(6) . ?
C15 C16 1.372(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.520(5) . ?
C17 C173 1.528(6) . ?
C17 C171 1.532(6) . ?
C17 C172 1.542(5) . ?
C18 C181 1.518(7) . ?
C18 C183 1.521(6) . ?
C18 C182 1.532(7) . ?
C28 C281 1.517(7) . ?
C28 C282 1.524(7) . ?
C28 C283 1.526(7) . ?
C28 C24 1.536(6) . ?
C27 C271 1.519(8) . ?
C27 C273 1.524(6) . ?
C27 C26 1.529(6) . ?
C27 C272 1.535(6) . ?
C26 C25 1.395(6) . ?
C26 C21 1.396(6) . ?
C25 C24 1.398(6) . ?
C25 H25 0.9500 . ?
C24 C23 1.371(6) . ?
C23 C22 1.409(5) . ?
C23 H23 0.9500 . ?
C22 N2 1.352(5) . ?
C22 C21 1.420(6) . ?
C21 O2 1.342(4) . ?
C51 C56 1.380(6) . ?
C51 C52 1.391(5) . ?
C48 C482 1.525(6) . ?
C48 C44 1.529(5) . ?
C48 C481 1.532(6) . ?
C48 C483 1.535(6) . ?
C47 C472 1.519(7) . ?
C47 C471 1.525(6) . ?
C47 C473 1.527(6) . ?
C47 C46 1.529(6) . ?
C46 C41 1.388(5) . ?
C46 C45 1.396(6) . ?
C45 C44 1.398(6) . ?
C45 H45 0.9500 . ?
C44 C43 1.385(5) . ?
C43 C42 1.390(5) . ?
C43 H43 0.9500 . ?
C42 C41 1.414(6) . ?
C38 C382 1.519(6) . ?
C38 C383 1.519(8) . ?
C38 C34 1.526(6) . ?
C38 C381 1.526(7) . ?
C37 C371 1.532(6) . ?
C37 C36 1.533(5) . ?
C37 C373 1.535(5) . ?
C37 C372 1.537(5) . ?
C36 C35 1.376(5) . ?
C36 C31 1.408(5) . ?
C35 C34 1.402(5) . ?
C35 H35 0.9500 . ?
C34 C33 1.373(6) . ?
C33 C32 1.399(5) . ?
C33 H33 0.9500 . ?
C32 C31 1.414(5) . ?
C52 C53 1.383(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.377(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.379(6) . ?
C54 C57 1.525(6) . ?
C55 C56 1.395(6) . ?
C55 H55 0.9500 . ?
C61 C62 1.381(6) . ?
C61 C66 1.386(6) . ?
C61 N2 1.429(5) . ?
C57 C571 1.509(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C56 H56 0.9500 . ?
C62 C63 1.369(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.402(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.377(6) . ?
C64 C67 1.505(6) . ?
C65 C66 1.383(6) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C72 1.374(6) . ?
C71 C76 1.388(5) . ?
C67 C671 1.505(7) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C72 C73 1.384(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.377(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.374(7) . ?
C74 C77 1.516(6) . ?
C75 C76 1.382(6) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C82 1.376(6) . ?
C81 C86 1.389(6) . ?
C77 C771 1.506(7) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C82 C83 1.385(6) . ?
C82 H82 0.9500 . ?
C83 C84 1.391(7) . ?
C83 H83 0.9500 . ?
C84 C85 1.376(7) . ?
C84 C87 1.530(10) . ?
C84 C88 1.578(19) . ?
C85 C86 1.377(6) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C173 H17G 0.9800 . ?
C173 H17H 0.9800 . ?
C173 H17I 0.9800 . ?
C271 H27A 0.9800 . ?
C271 H27B 0.9800 . ?
C271 H27C 0.9800 . ?
C183 H18A 0.9800 . ?
C183 H18B 0.9800 . ?
C183 H18C 0.9800 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
C181 H18G 0.9800 . ?
C181 H18H 0.9800 . ?
C181 H18I 0.9800 . ?
C272 H27D 0.9800 . ?
C272 H27E 0.9800 . ?
C272 H27F 0.9800 . ?
C273 H27G 0.9800 . ?
C273 H27H 0.9800 . ?
C273 H27I 0.9800 . ?
C281 H28A 0.9800 . ?
C281 H28B 0.9800 . ?
C281 H28C 0.9800 . ?
C282 H28D 0.9800 . ?
C282 H28E 0.9800 . ?
C282 H28F 0.9800 . ?
C283 H28G 0.9800 . ?
C283 H28H 0.9800 . ?
C283 H28I 0.9800 . ?
C381 H38A 0.9800 . ?
C381 H38B 0.9800 . ?
C381 H38C 0.9800 . ?
C373 H37A 0.9800 . ?
C373 H37B 0.9800 . ?
C373 H37C 0.9800 . ?
C372 H37D 0.9800 . ?
C372 H37E 0.9800 . ?
C372 H37F 0.9800 . ?
C371 H37G 0.9800 . ?
C371 H37H 0.9800 . ?
C371 H37I 0.9800 . ?
C382 H38D 0.9800 . ?
C382 H38E 0.9800 . ?
C382 H38F 0.9800 . ?
C383 H38G 0.9800 . ?
C383 H38H 0.9800 . ?
C383 H38I 0.9800 . ?
C481 H48A 0.9800 . ?
C481 H48B 0.9800 . ?
C481 H48C 0.9800 . ?
C473 H47A 0.9800 . ?
C473 H47B 0.9800 . ?
C473 H47C 0.9800 . ?
C472 H47D 0.9800 . ?
C472 H47E 0.9800 . ?
C472 H47F 0.9800 . ?
C471 H47G 0.9800 . ?
C471 H47H 0.9800 . ?
C471 H47I 0.9800 . ?
C482 H48D 0.9800 . ?
C482 H48E 0.9800 . ?
C482 H48F 0.9800 . ?
C483 H48G 0.9800 . ?
C483 H48H 0.9800 . ?
C483 H48I 0.9800 . ?
C671 C672 1.365(7) . ?
C671 C676 1.369(7) . ?
C576 C575 1.380(7) . ?
C576 C571 1.384(7) . ?
C576 H576 0.9500 . ?
C575 C574 1.372(9) . ?
C575 H575 0.9500 . ?
C574 C573 1.357(10) . ?
C574 H574 0.9500 . ?
C573 C572 1.390(10) . ?
C573 H573 0.9500 . ?
C572 C571 1.378(7) . ?
C572 H572 0.9500 . ?
C676 C675 1.380(9) . ?
C676 H676 0.9500 . ?
C675 C674 1.332(12) . ?
C675 H675 0.9500 . ?
C674 C673 1.345(12) . ?
C674 H674 0.9500 . ?
C673 C672 1.410(11) . ?
C673 H673 0.9500 . ?
C672 H672 0.9500 . ?
C771 C776 1.364(7) . ?
C771 C772 1.378(7) . ?
C776 C775 1.383(7) . ?
C776 H776 0.9500 . ?
C871 C872 1.3900 . ?
C871 C876 1.3900 . ?
C871 C87 1.534(9) . ?
C872 C873 1.3900 . ?
C872 H872 0.9500 . ?
C873 C874 1.3900 . ?
C873 H873 0.9500 . ?
C874 C875 1.3900 . ?
C874 H874 0.9500 . ?
C875 C876 1.3900 . ?
C875 H875 0.9500 . ?
C876 H876 0.9500 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C881 C882 1.3900 . ?
C881 C886 1.3900 . ?
C881 C88 1.544(18) . ?
C882 C883 1.3900 . ?
C882 H882 0.9500 . ?
C883 C884 1.3900 . ?
C883 H883 0.9500 . ?
C884 C885 1.3900 . ?
C884 H884 0.9500 . ?
C885 C886 1.3900 . ?
C885 H885 0.9500 . ?
C886 H886 0.9500 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C775 C774 1.367(9) . ?
C775 H775 0.9500 . ?
C774 C773 1.369(10) . ?
C774 H774 0.9500 . ?
C773 C772 1.386(9) . ?
C773 H773 0.9500 . ?
C772 H772 0.9500 . ?
N2 H2 1.0000 . ?

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
O11 Mo1 O 101.00(12) . . ?
O11 Mo1 O2 111.77(12) . . ?
O Mo1 O2 90.55(11) . . ?
O11 Mo1 N1 89.63(12) . . ?
O Mo1 N1 100.82(12) . . ?
O2 Mo1 N1 153.52(11) . . ?
O11 Mo1 O1 159.89(12) . . ?
O Mo1 O1 93.47(11) . . ?
O2 Mo1 O1 81.70(11) . . ?
N1 Mo1 O1 73.87(11) . . ?
O11 Mo1 N2 89.60(14) . . ?
O Mo1 N2 163.77(13) . . ?
O2 Mo1 N2 74.02(12) . . ?
N1 Mo1 N2 91.41(13) . . ?
O1 Mo1 N2 79.62(14) . . ?
Mo2 O Mo1 178.33(17) . . ?
C12 N1 C51 119.7(3) . . ?
C12 N1 Mo1 119.3(2) . . ?
C51 N1 Mo1 120.9(2) . . ?
C11 O1 Mo1 119.5(2) . . ?
O21 Mo2 O 101.44(13) . . ?
O21 Mo2 O4 111.94(13) . . ?
O Mo2 O4 89.14(11) . . ?
O21 Mo2 N3 88.98(13) . . ?
O Mo2 N3 99.63(12) . . ?
O4 Mo2 N3 155.37(12) . . ?
O21 Mo2 O3 157.98(12) . . ?
O Mo2 O3 95.29(11) . . ?
O4 Mo2 O3 82.27(11) . . ?
N3 Mo2 O3 74.07(11) . . ?
O21 Mo2 N4 86.91(16) . . ?
O Mo2 N4 162.51(12) . . ?
O4 Mo2 N4 73.45(12) . . ?
N3 Mo2 N4 95.82(14) . . ?
O3 Mo2 N4 81.07(16) . . ?
O1 C11 C12 115.0(3) . . ?
O1 C11 C16 124.1(3) . . ?
C12 C11 C16 121.0(3) . . ?
C41 O4 Mo2 119.8(2) . . ?
C42 N4 C81 121.1(4) . . ?
C42 N4 Mo2 110.7(3) . . ?
C81 N4 Mo2 119.6(3) . . ?
C42 N4 H4 99.8 . . ?
C81 N4 H4 99.8 . . ?
Mo2 N4 H4 99.8 . . ?
C31 O3 Mo2 120.4(2) . . ?
C32 N3 C71 119.1(3) . . ?
C32 N3 Mo2 119.5(2) . . ?
C71 N3 Mo2 121.4(2) . . ?
N1 C12 C13 127.8(3) . . ?
N1 C12 C11 111.1(3) . . ?
C13 C12 C11 121.0(3) . . ?
C14 C13 C12 119.2(4) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 118.6(4) . . ?
C13 C14 C18 122.3(4) . . ?
C15 C14 C18 119.1(3) . . ?
C16 C15 C14 124.5(3) . . ?
C16 C15 H15 117.7 . . ?
C14 C15 H15 117.7 . . ?
C15 C16 C11 115.7(3) . . ?
C15 C16 C17 124.2(3) . . ?
C11 C16 C17 120.1(3) . . ?
C16 C17 C173 110.0(3) . . ?
C16 C17 C171 109.7(3) . . ?
C173 C17 C171 109.7(3) . . ?
C16 C17 C172 111.7(3) . . ?
C173 C17 C172 108.1(3) . . ?
C171 C17 C172 107.5(3) . . ?
C181 C18 C183 108.8(4) . . ?
C181 C18 C14 110.3(4) . . ?
C183 C18 C14 112.1(3) . . ?
C181 C18 C182 109.5(4) . . ?
C183 C18 C182 107.7(4) . . ?
C14 C18 C182 108.5(3) . . ?
C281 C28 C282 109.9(5) . . ?
C281 C28 C283 108.3(5) . . ?
C282 C28 C283 108.4(4) . . ?
C281 C28 C24 111.7(4) . . ?
C282 C28 C24 107.5(4) . . ?
C283 C28 C24 111.1(4) . . ?
C271 C27 C273 108.1(5) . . ?
C271 C27 C26 109.8(4) . . ?
C273 C27 C26 111.9(4) . . ?
C271 C27 C272 110.6(5) . . ?
C273 C27 C272 107.8(4) . . ?
C26 C27 C272 108.5(4) . . ?
C25 C26 C21 115.5(4) . . ?
C25 C26 C27 123.0(4) . . ?
C21 C26 C27 121.5(4) . . ?
C26 C25 C24 124.6(4) . . ?
C26 C25 H25 117.7 . . ?
C24 C25 H25 117.7 . . ?
C23 C24 C25 119.1(4) . . ?
C23 C24 C28 120.4(4) . . ?
C25 C24 C28 120.5(4) . . ?
C24 C23 C22 119.0(4) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
N2 C22 C23 126.4(4) . . ?
N2 C22 C21 113.2(3) . . ?
C23 C22 C21 120.3(4) . . ?
O2 C21 C26 123.5(4) . . ?
O2 C21 C22 115.3(3) . . ?
C26 C21 C22 121.2(4) . . ?
C56 C51 C52 119.5(4) . . ?
C56 C51 N1 122.4(3) . . ?
C52 C51 N1 118.0(4) . . ?
C482 C48 C44 109.0(3) . . ?
C482 C48 C481 109.8(4) . . ?
C44 C48 C481 109.7(3) . . ?
C482 C48 C483 108.4(4) . . ?
C44 C48 C483 112.5(4) . . ?
C481 C48 C483 107.5(3) . . ?
C472 C47 C471 108.6(4) . . ?
C472 C47 C473 110.0(4) . . ?
C471 C47 C473 107.1(4) . . ?
C472 C47 C46 108.8(3) . . ?
C471 C47 C46 112.5(4) . . ?
C473 C47 C46 109.8(4) . . ?
C41 C46 C45 116.5(4) . . ?
C41 C46 C47 121.5(4) . . ?
C45 C46 C47 121.9(3) . . ?
C46 C45 C44 124.0(4) . . ?
C46 C45 H45 118.0 . . ?
C44 C45 H45 118.0 . . ?
C43 C44 C45 118.8(4) . . ?
C43 C44 C48 119.3(4) . . ?
C45 C44 C48 122.0(3) . . ?
C44 C43 C42 118.6(4) . . ?
C44 C43 H43 120.7 . . ?
C42 C43 H43 120.7 . . ?
C43 C42 N4 126.0(4) . . ?
C43 C42 C41 121.9(4) . . ?
N4 C42 C41 112.1(3) . . ?
O4 C41 C46 123.3(4) . . ?
O4 C41 C42 116.6(3) . . ?
C46 C41 C42 120.1(4) . . ?
C382 C38 C383 106.9(5) . . ?
C382 C38 C34 112.2(4) . . ?
C383 C38 C34 110.3(4) . . ?
C382 C38 C381 109.3(4) . . ?
C383 C38 C381 109.7(5) . . ?
C34 C38 C381 108.4(4) . . ?
C371 C37 C36 109.7(3) . . ?
C371 C37 C373 109.7(3) . . ?
C36 C37 C373 109.2(3) . . ?
C371 C37 C372 109.0(3) . . ?
C36 C37 C372 111.4(3) . . ?
C373 C37 C372 107.8(3) . . ?
C35 C36 C31 116.4(3) . . ?
C35 C36 C37 123.6(3) . . ?
C31 C36 C37 120.0(3) . . ?
C36 C35 C34 124.4(4) . . ?
C36 C35 H35 117.8 . . ?
C34 C35 H35 117.8 . . ?
C33 C34 C35 118.5(4) . . ?
C33 C34 C38 122.3(4) . . ?
C35 C34 C38 119.1(4) . . ?
C34 C33 C32 119.8(4) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
N3 C32 C33 128.0(3) . . ?
N3 C32 C31 111.7(3) . . ?
C33 C32 C31 120.3(4) . . ?
O3 C31 C36 125.4(3) . . ?
O3 C31 C32 114.1(3) . . ?
C36 C31 C32 120.5(3) . . ?
C53 C52 C51 120.2(4) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C54 C53 C52 120.8(4) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C53 C54 C55 118.7(4) . . ?
C53 C54 C57 122.1(5) . . ?
C55 C54 C57 119.2(5) . . ?
C54 C55 C56 121.5(4) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 H55 119.3 . . ?
C62 C61 C66 120.0(4) . . ?
C62 C61 N2 120.1(4) . . ?
C66 C61 N2 119.8(4) . . ?
C571 C57 C54 114.4(4) . . ?
C571 C57 H57A 108.7 . . ?
C54 C57 H57A 108.7 . . ?
C571 C57 H57B 108.7 . . ?
C54 C57 H57B 108.7 . . ?
H57A C57 H57B 107.6 . . ?
C51 C56 C55 119.3(4) . . ?
C51 C56 H56 120.4 . . ?
C55 C56 H56 120.4 . . ?
C63 C62 C61 119.9(4) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C64 121.1(4) . . ?
C62 C63 H63 119.5 . . ?
C64 C63 H63 119.5 . . ?
C65 C64 C63 118.2(4) . . ?
C65 C64 C67 121.1(4) . . ?
C63 C64 C67 120.7(4) . . ?
C64 C65 C66 121.2(4) . . ?
C64 C65 H65 119.4 . . ?
C66 C65 H65 119.4 . . ?
C65 C66 C61 119.6(4) . . ?
C65 C66 H66 120.2 . . ?
C61 C66 H66 120.2 . . ?
C72 C71 C76 119.6(4) . . ?
C72 C71 N3 118.1(3) . . ?
C76 C71 N3 122.3(3) . . ?
C64 C67 C671 115.8(4) . . ?
C64 C67 H67A 108.3 . . ?
C671 C67 H67A 108.3 . . ?
C64 C67 H67B 108.3 . . ?
C671 C67 H67B 108.3 . . ?
H67A C67 H67B 107.4 . . ?
C71 C72 C73 120.2(4) . . ?
C71 C72 H72 119.9 . . ?
C73 C72 H72 119.9 . . ?
C74 C73 C72 120.9(4) . . ?
C74 C73 H73 119.6 . . ?
C72 C73 H73 119.6 . . ?
C75 C74 C73 118.3(4) . . ?
C75 C74 C77 121.6(4) . . ?
C73 C74 C77 120.0(4) . . ?
C74 C75 C76 121.8(4) . . ?
C74 C75 H75 119.1 . . ?
C76 C75 H75 119.1 . . ?
C75 C76 C71 119.1(4) . . ?
C75 C76 H76 120.4 . . ?
C71 C76 H76 120.4 . . ?
C82 C81 C86 119.6(4) . . ?
C82 C81 N4 121.6(4) . . ?
C86 C81 N4 118.7(4) . . ?
C771 C77 C74 114.5(4) . . ?
C771 C77 H77A 108.6 . . ?
C74 C77 H77A 108.6 . . ?
C771 C77 H77B 108.6 . . ?
C74 C77 H77B 108.6 . . ?
H77A C77 H77B 107.6 . . ?
C81 C82 C83 119.3(4) . . ?
C81 C82 H82 120.4 . . ?
C83 C82 H82 120.4 . . ?
C82 C83 C84 121.7(4) . . ?
C82 C83 H83 119.2 . . ?
C84 C83 H83 119.2 . . ?
C85 C84 C83 118.0(4) . . ?
C85 C84 C87 115.5(5) . . ?
C83 C84 C87 126.0(6) . . ?
C85 C84 C88 127.2(8) . . ?
C83 C84 C88 113.9(8) . . ?
C84 C85 C86 121.1(4) . . ?
C84 C85 H85 119.4 . . ?
C86 C85 H85 119.4 . . ?
C85 C86 C81 120.3(4) . . ?
C85 C86 H86 119.9 . . ?
C81 C86 H86 119.9 . . ?
C17 C171 H17A 109.5 . . ?
C17 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C17 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C17 C172 H17D 109.5 . . ?
C17 C172 H17E 109.5 . . ?
H17D C172 H17E 109.5 . . ?
C17 C172 H17F 109.5 . . ?
H17D C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
C17 C173 H17G 109.5 . . ?
C17 C173 H17H 109.5 . . ?
H17G C173 H17H 109.5 . . ?
C17 C173 H17I 109.5 . . ?
H17G C173 H17I 109.5 . . ?
H17H C173 H17I 109.5 . . ?
C27 C271 H27A 109.5 . . ?
C27 C271 H27B 109.5 . . ?
H27A C271 H27B 109.5 . . ?
C27 C271 H27C 109.5 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
C18 C183 H18A 109.5 . . ?
C18 C183 H18B 109.5 . . ?
H18A C183 H18B 109.5 . . ?
C18 C183 H18C 109.5 . . ?
H18A C183 H18C 109.5 . . ?
H18B C183 H18C 109.5 . . ?
C18 C182 H18D 109.5 . . ?
C18 C182 H18E 109.5 . . ?
H18D C182 H18E 109.5 . . ?
C18 C182 H18F 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
C18 C181 H18G 109.5 . . ?
C18 C181 H18H 109.5 . . ?
H18G C181 H18H 109.5 . . ?
C18 C181 H18I 109.5 . . ?
H18G C181 H18I 109.5 . . ?
H18H C181 H18I 109.5 . . ?
C27 C272 H27D 109.5 . . ?
C27 C272 H27E 109.5 . . ?
H27D C272 H27E 109.5 . . ?
C27 C272 H27F 109.5 . . ?
H27D C272 H27F 109.5 . . ?
H27E C272 H27F 109.5 . . ?
C27 C273 H27G 109.5 . . ?
C27 C273 H27H 109.5 . . ?
H27G C273 H27H 109.5 . . ?
C27 C273 H27I 109.5 . . ?
H27G C273 H27I 109.5 . . ?
H27H C273 H27I 109.5 . . ?
C28 C281 H28A 109.5 . . ?
C28 C281 H28B 109.5 . . ?
H28A C281 H28B 109.5 . . ?
C28 C281 H28C 109.5 . . ?
H28A C281 H28C 109.5 . . ?
H28B C281 H28C 109.5 . . ?
C28 C282 H28D 109.5 . . ?
C28 C282 H28E 109.5 . . ?
H28D C282 H28E 109.5 . . ?
C28 C282 H28F 109.5 . . ?
H28D C282 H28F 109.5 . . ?
H28E C282 H28F 109.5 . . ?
C28 C283 H28G 109.5 . . ?
C28 C283 H28H 109.5 . . ?
H28G C283 H28H 109.5 . . ?
C28 C283 H28I 109.5 . . ?
H28G C283 H28I 109.5 . . ?
H28H C283 H28I 109.5 . . ?
C38 C381 H38A 109.5 . . ?
C38 C381 H38B 109.5 . . ?
H38A C381 H38B 109.5 . . ?
C38 C381 H38C 109.5 . . ?
H38A C381 H38C 109.5 . . ?
H38B C381 H38C 109.5 . . ?
C37 C373 H37A 109.5 . . ?
C37 C373 H37B 109.5 . . ?
H37A C373 H37B 109.5 . . ?
C37 C373 H37C 109.5 . . ?
H37A C373 H37C 109.5 . . ?
H37B C373 H37C 109.5 . . ?
C37 C372 H37D 109.5 . . ?
C37 C372 H37E 109.5 . . ?
H37D C372 H37E 109.5 . . ?
C37 C372 H37F 109.5 . . ?
H37D C372 H37F 109.5 . . ?
H37E C372 H37F 109.5 . . ?
C37 C371 H37G 109.5 . . ?
C37 C371 H37H 109.5 . . ?
H37G C371 H37H 109.5 . . ?
C37 C371 H37I 109.5 . . ?
H37G C371 H37I 109.5 . . ?
H37H C371 H37I 109.5 . . ?
C38 C382 H38D 109.5 . . ?
C38 C382 H38E 109.5 . . ?
H38D C382 H38E 109.5 . . ?
C38 C382 H38F 109.5 . . ?
H38D C382 H38F 109.5 . . ?
H38E C382 H38F 109.5 . . ?
C38 C383 H38G 109.5 . . ?
C38 C383 H38H 109.5 . . ?
H38G C383 H38H 109.5 . . ?
C38 C383 H38I 109.5 . . ?
H38G C383 H38I 109.5 . . ?
H38H C383 H38I 109.5 . . ?
C48 C481 H48A 109.5 . . ?
C48 C481 H48B 109.5 . . ?
H48A C481 H48B 109.5 . . ?
C48 C481 H48C 109.5 . . ?
H48A C481 H48C 109.5 . . ?
H48B C481 H48C 109.5 . . ?
C47 C473 H47A 109.5 . . ?
C47 C473 H47B 109.5 . . ?
H47A C473 H47B 109.5 . . ?
C47 C473 H47C 109.5 . . ?
H47A C473 H47C 109.5 . . ?
H47B C473 H47C 109.5 . . ?
C47 C472 H47D 109.5 . . ?
C47 C472 H47E 109.5 . . ?
H47D C472 H47E 109.5 . . ?
C47 C472 H47F 109.5 . . ?
H47D C472 H47F 109.5 . . ?
H47E C472 H47F 109.5 . . ?
C47 C471 H47G 109.5 . . ?
C47 C471 H47H 109.5 . . ?
H47G C471 H47H 109.5 . . ?
C47 C471 H47I 109.5 . . ?
H47G C471 H47I 109.5 . . ?
H47H C471 H47I 109.5 . . ?
C48 C482 H48D 109.5 . . ?
C48 C482 H48E 109.5 . . ?
H48D C482 H48E 109.5 . . ?
C48 C482 H48F 109.5 . . ?
H48D C482 H48F 109.5 . . ?
H48E C482 H48F 109.5 . . ?
C48 C483 H48G 109.5 . . ?
C48 C483 H48H 109.5 . . ?
H48G C483 H48H 109.5 . . ?
C48 C483 H48I 109.5 . . ?
H48G C483 H48I 109.5 . . ?
H48H C483 H48I 109.5 . . ?
C672 C671 C676 116.9(6) . . ?
C672 C671 C67 122.8(5) . . ?
C676 C671 C67 120.2(5) . . ?
C575 C576 C571 120.7(5) . . ?
C575 C576 H576 119.6 . . ?
C571 C576 H576 119.6 . . ?
C574 C575 C576 119.9(6) . . ?
C574 C575 H575 120.1 . . ?
C576 C575 H575 120.1 . . ?
C573 C574 C575 119.9(6) . . ?
C573 C574 H574 120.1 . . ?
C575 C574 H574 120.1 . . ?
C574 C573 C572 120.9(5) . . ?
C574 C573 H573 119.6 . . ?
C572 C573 H573 119.6 . . ?
C571 C572 C573 119.8(6) . . ?
C571 C572 H572 120.1 . . ?
C573 C572 H572 120.1 . . ?
C572 C571 C576 118.8(5) . . ?
C572 C571 C57 122.0(5) . . ?
C576 C571 C57 119.1(5) . . ?
C671 C676 C675 121.6(7) . . ?
C671 C676 H676 119.2 . . ?
C675 C676 H676 119.2 . . ?
C674 C675 C676 121.0(8) . . ?
C674 C675 H675 119.5 . . ?
C676 C675 H675 119.5 . . ?
C675 C674 C673 119.4(7) . . ?
C675 C674 H674 120.3 . . ?
C673 C674 H674 120.3 . . ?
C674 C673 C672 120.2(7) . . ?
C674 C673 H673 119.9 . . ?
C672 C673 H673 119.9 . . ?
C671 C672 C673 120.7(7) . . ?
C671 C672 H672 119.7 . . ?
C673 C672 H672 119.7 . . ?
C776 C771 C772 119.1(5) . . ?
C776 C771 C77 121.0(5) . . ?
C772 C771 C77 119.9(5) . . ?
C771 C776 C775 121.4(5) . . ?
C771 C776 H776 119.3 . . ?
C775 C776 H776 119.3 . . ?
C872 C871 C876 120.0 . . ?
C872 C871 C87 120.7(6) . . ?
C876 C871 C87 119.2(6) . . ?
C871 C872 C873 120.0 . . ?
C871 C872 H872 120.0 . . ?
C873 C872 H872 120.0 . . ?
C874 C873 C872 120.0 . . ?
C874 C873 H873 120.0 . . ?
C872 C873 H873 120.0 . . ?
C875 C874 C873 120.0 . . ?
C875 C874 H874 120.0 . . ?
C873 C874 H874 120.0 . . ?
C874 C875 C876 120.0 . . ?
C874 C875 H875 120.0 . . ?
C876 C875 H875 120.0 . . ?
C875 C876 C871 120.0 . . ?
C875 C876 H876 120.0 . . ?
C871 C876 H876 120.0 . . ?
C84 C87 C871 110.7(6) . . ?
C84 C87 H87A 109.5 . . ?
C871 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
C871 C87 H87B 109.5 . . ?
H87A C87 H87B 108.1 . . ?
C882 C881 C886 120.0 . . ?
C882 C881 C88 115.3(9) . . ?
C886 C881 C88 124.7(9) . . ?
C881 C882 C883 120.0 . . ?
C881 C882 H882 120.0 . . ?
C883 C882 H882 120.0 . . ?
C884 C883 C882 120.0 . . ?
C884 C883 H883 120.0 . . ?
C882 C883 H883 120.0 . . ?
C883 C884 C885 120.0 . . ?
C883 C884 H884 120.0 . . ?
C885 C884 H884 120.0 . . ?
C886 C885 C884 120.0 . . ?
C886 C885 H885 120.0 . . ?
C884 C885 H885 120.0 . . ?
C885 C886 C881 120.0 . . ?
C885 C886 H886 120.0 . . ?
C881 C886 H886 120.0 . . ?
C881 C88 C84 113.8(12) . . ?
C881 C88 H88A 108.8 . . ?
C84 C88 H88A 108.8 . . ?
C881 C88 H88B 108.8 . . ?
C84 C88 H88B 108.8 . . ?
H88A C88 H88B 107.7 . . ?
C774 C775 C776 119.1(6) . . ?
C774 C775 H775 120.5 . . ?
C776 C775 H775 120.5 . . ?
C775 C774 C773 120.5(6) . . ?
C775 C774 H774 119.8 . . ?
C773 C774 H774 119.8 . . ?
C774 C773 C772 120.0(5) . . ?
C774 C773 H773 120.0 . . ?
C772 C773 H773 120.0 . . ?
C771 C772 C773 120.0(6) . . ?
C771 C772 H772 120.0 . . ?
C773 C772 H772 120.0 . . ?
C22 N2 C61 121.9(3) . . ?
C22 N2 Mo1 113.7(3) . . ?
C61 N2 Mo1 122.4(2) . . ?
C22 N2 H2 94.7 . . ?
C61 N2 H2 94.7 . . ?
Mo1 N2 H2 94.7 . . ?
C21 O2 Mo1 119.8(2) . . ?

_refine_diff_density_max         2.045
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.108



