# 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. 
# 
#######################################################################

data_1dot2MeCN
_database_code_depnum_ccdc_archive 'CCDC 1577643'
_audit_update_record             
;
2018-08-10 deposited with the CCDC.
2018-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H88 Mo O5, 2(C2 H3 N)'
_chemical_formula_sum            'C64 H94 Mo N2 O5'
_chemical_formula_weight         1067.35

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                   12.3081(6)
_cell_length_b                   18.8028(10)
_cell_length_c                   27.2978(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.387(4)
_cell_angle_gamma                90
_cell_volume                     6312.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    16218
_cell_measurement_theta_min      1.3
_cell_measurement_theta_max      27.2

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_F_000             2296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.253
_shelx_estimated_absorpt_T_min   0.935
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine-focus sealed tube'
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            29575
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.315
_diffrn_reflns_theta_max         26.881
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13335
_reflns_number_gt                8155
_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       'Stoe X-AREA'
_computing_cell_refinement       'Stoe X-AREA'
_computing_data_reduction        
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELTL'
_computing_publication_material  'Bruker SHELTL'
_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)+(0.0335P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         13335
_refine_ls_number_parameters     677
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0731
_refine_ls_wR_factor_gt          0.0674
_refine_ls_goodness_of_fit_ref   0.817
_refine_ls_restrained_S_all      0.817
_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
C1 C 0.47447(18) 0.76983(11) 0.47654(7) 0.0205(5) Uani 1 1 d . . . . .
C2 C 0.38374(18) 0.80390(10) 0.45420(7) 0.0211(5) Uani 1 1 d . . . . .
C3 C 0.30844(19) 0.76003(11) 0.42946(8) 0.0250(5) Uani 1 1 d . . . . .
H3 H 0.244668 0.781169 0.415083 0.030 Uiso 1 1 calc R U . . .
C4 C 0.32188(18) 0.68643(11) 0.42469(8) 0.0258(5) Uani 1 1 d . . . . .
C5 C 0.41693(19) 0.65627(11) 0.44501(8) 0.0250(5) Uani 1 1 d . . . . .
H5 H 0.428975 0.606736 0.441018 0.030 Uiso 1 1 calc R U . . .
C6 C 0.49438(18) 0.69645(10) 0.47088(7) 0.0217(5) Uani 1 1 d . . . . .
C7 C 0.36850(18) 0.88557(11) 0.45636(8) 0.0222(5) Uani 1 1 d . . . . .
C8 C 0.47164(19) 0.92498(11) 0.44094(8) 0.0275(5) Uani 1 1 d . . . . .
H8A H 0.491063 0.908801 0.408320 0.041 Uiso 1 1 calc R U . . .
H8B H 0.531685 0.914868 0.464622 0.041 Uiso 1 1 calc R U . . .
H8C H 0.457653 0.976280 0.440096 0.041 Uiso 1 1 calc R U . . .
C9 C 0.3418(2) 0.90793(12) 0.50848(8) 0.0316(6) Uani 1 1 d . . . . .
H9A H 0.328350 0.959275 0.509253 0.047 Uiso 1 1 calc R U . . .
H9B H 0.403243 0.896286 0.531059 0.047 Uiso 1 1 calc R U . . .
H9C H 0.276841 0.882523 0.518461 0.047 Uiso 1 1 calc R U . . .
C10 C 0.2735(2) 0.90979(12) 0.42207(9) 0.0325(6) Uani 1 1 d . . . . .
H10A H 0.287308 0.895437 0.388379 0.049 Uiso 1 1 calc R U . . .
H10B H 0.266685 0.961657 0.423630 0.049 Uiso 1 1 calc R U . . .
H10C H 0.206018 0.887726 0.432324 0.049 Uiso 1 1 calc R U . . .
C11 C 0.2388(2) 0.63868(12) 0.39720(9) 0.0342(6) Uani 1 1 d . . . . .
C12 C 0.1354(2) 0.68006(15) 0.38074(12) 0.0586(9) Uani 1 1 d . . . . .
H12A H 0.154765 0.718488 0.358467 0.088 Uiso 1 1 calc R U . . .
H12B H 0.101731 0.700271 0.409516 0.088 Uiso 1 1 calc R U . . .
H12C H 0.083990 0.647715 0.363767 0.088 Uiso 1 1 calc R U . . .
C13 C 0.2044(2) 0.57861(13) 0.43075(11) 0.0461(7) Uani 1 1 d . . . . .
H13A H 0.146262 0.550887 0.414222 0.069 Uiso 1 1 calc R U . . .
H13B H 0.177985 0.598708 0.461161 0.069 Uiso 1 1 calc R U . . .
H13C H 0.266850 0.547624 0.438413 0.069 Uiso 1 1 calc R U . . .
C14 C 0.2917(3) 0.60748(16) 0.35189(10) 0.0542(8) Uani 1 1 d . . . . .
H14A H 0.312887 0.646227 0.330263 0.081 Uiso 1 1 calc R U . . .
H14B H 0.239567 0.576342 0.334249 0.081 Uiso 1 1 calc R U . . .
H14C H 0.356236 0.579993 0.362289 0.081 Uiso 1 1 calc R U . . .
C15 C 0.60416(18) 0.66654(11) 0.48847(8) 0.0232(5) Uani 1 1 d . . . . .
H15 H 0.622836 0.688301 0.521171 0.028 Uiso 1 1 calc R U . . .
C16 C 0.6050(2) 0.58521(11) 0.49528(9) 0.0295(5) Uani 1 1 d . . . . .
H16A H 0.550539 0.571777 0.518774 0.044 Uiso 1 1 calc R U . . .
H16B H 0.677163 0.569971 0.507682 0.044 Uiso 1 1 calc R U . . .
H16C H 0.587856 0.562129 0.463707 0.044 Uiso 1 1 calc R U . . .
C17 C 0.75635(19) 0.75122(11) 0.46317(8) 0.0230(5) Uani 1 1 d . . . . .
C18 C 0.68831(18) 0.69227(10) 0.45312(8) 0.0221(5) Uani 1 1 d . . . . .
C19 C 0.69346(19) 0.65907(11) 0.40772(8) 0.0257(5) Uani 1 1 d . . . . .
H19 H 0.647126 0.619640 0.400704 0.031 Uiso 1 1 calc R U . . .
C20 C 0.76362(18) 0.68132(13) 0.37231(8) 0.0278(5) Uani 1 1 d . . . . .
C21 C 0.8272(2) 0.74098(12) 0.38323(8) 0.0272(5) Uani 1 1 d . . . . .
H21 H 0.874387 0.757630 0.359078 0.033 Uiso 1 1 calc R U . . .
C22 C 0.82546(19) 0.77775(11) 0.42765(8) 0.0238(5) Uani 1 1 d . . . . .
C23 C 0.7723(2) 0.63985(14) 0.32395(9) 0.0372(6) Uani 1 1 d . . . . .
C24 C 0.6606(3) 0.6219(2) 0.30182(11) 0.0639(10) Uani 1 1 d . . . . .
H24A H 0.619728 0.665836 0.295417 0.096 Uiso 1 1 calc R U . . .
H24B H 0.621602 0.592119 0.324744 0.096 Uiso 1 1 calc R U . . .
H24C H 0.668444 0.596011 0.270993 0.096 Uiso 1 1 calc R U . . .
C25 C 0.8319(3) 0.57018(18) 0.33534(13) 0.0703(11) Uani 1 1 d . . . . .
H25A H 0.837180 0.542429 0.305146 0.105 Uiso 1 1 calc R U . . .
H25B H 0.791710 0.542856 0.359221 0.105 Uiso 1 1 calc R U . . .
H25C H 0.905117 0.580540 0.348979 0.105 Uiso 1 1 calc R U . . .
C26 C 0.8360(4) 0.6812(2) 0.28659(11) 0.0887(14) Uani 1 1 d . . . . .
H26A H 0.842947 0.652381 0.256984 0.133 Uiso 1 1 calc R U . . .
H26B H 0.908582 0.692444 0.300656 0.133 Uiso 1 1 calc R U . . .
H26C H 0.797569 0.725481 0.278126 0.133 Uiso 1 1 calc R U . . .
C27 C 0.8974(2) 0.84405(12) 0.43632(8) 0.0295(5) Uani 1 1 d . . . . .
C28 C 0.9582(2) 0.86502(14) 0.39037(9) 0.0379(6) Uani 1 1 d . . . . .
H28A H 1.006805 0.826217 0.381508 0.057 Uiso 1 1 calc R U . . .
H28B H 1.001053 0.908099 0.397186 0.057 Uiso 1 1 calc R U . . .
H28C H 0.905584 0.874090 0.363167 0.057 Uiso 1 1 calc R U . . .
C29 C 0.9840(2) 0.82879(15) 0.47726(9) 0.0393(6) Uani 1 1 d . . . . .
H29A H 0.948287 0.813570 0.506923 0.059 Uiso 1 1 calc R U . . .
H29B H 1.026265 0.872038 0.484284 0.059 Uiso 1 1 calc R U . . .
H29C H 1.032612 0.791034 0.466639 0.059 Uiso 1 1 calc R U . . .
C30 C 0.8276(2) 0.90844(12) 0.44938(11) 0.0405(7) Uani 1 1 d . . . . .
H30A H 0.772026 0.916530 0.423205 0.061 Uiso 1 1 calc R U . . .
H30B H 0.873926 0.950657 0.452994 0.061 Uiso 1 1 calc R U . . .
H30C H 0.792252 0.899256 0.480262 0.061 Uiso 1 1 calc R U . . .
C31 C 0.83844(18) 0.78025(11) 0.63310(7) 0.0221(5) Uani 1 1 d . . . . .
C32 C 0.92779(17) 0.81752(12) 0.65475(7) 0.0231(4) Uani 1 1 d . . . . .
C33 C 1.0011(2) 0.77686(12) 0.68344(8) 0.0273(5) Uani 1 1 d . . . . .
H33 H 1.063343 0.799880 0.697744 0.033 Uiso 1 1 calc R U . . .
C34 C 0.9879(2) 0.70435(12) 0.69226(8) 0.0282(5) Uani 1 1 d . . . . .
C35 C 0.89590(19) 0.67127(13) 0.67168(8) 0.0285(5) Uani 1 1 d . . . . .
H35 H 0.884940 0.622082 0.677715 0.034 Uiso 1 1 calc R U . . .
C36 C 0.81974(19) 0.70783(11) 0.64266(8) 0.0231(5) Uani 1 1 d . . . . .
C37 C 0.9431(2) 0.89819(12) 0.64726(8) 0.0273(5) Uani 1 1 d . . . . .
C38 C 0.8412(2) 0.93948(12) 0.66134(9) 0.0303(6) Uani 1 1 d . . . . .
H38A H 0.853630 0.990559 0.657137 0.045 Uiso 1 1 calc R U . . .
H38B H 0.826108 0.929653 0.695648 0.045 Uiso 1 1 calc R U . . .
H38C H 0.779054 0.924548 0.640219 0.045 Uiso 1 1 calc R U . . .
C39 C 0.9664(2) 0.91309(13) 0.59332(8) 0.0365(6) Uani 1 1 d . . . . .
H39A H 0.976662 0.964300 0.588673 0.055 Uiso 1 1 calc R U . . .
H39B H 0.904954 0.896712 0.572293 0.055 Uiso 1 1 calc R U . . .
H39C H 1.032475 0.887770 0.584627 0.055 Uiso 1 1 calc R U . . .
C40 C 1.0396(2) 0.92684(13) 0.67899(9) 0.0375(6) Uani 1 1 d . . . . .
H40A H 1.106588 0.903034 0.669756 0.056 Uiso 1 1 calc R U . . .
H40B H 1.027228 0.917551 0.713639 0.056 Uiso 1 1 calc R U . . .
H40C H 1.046571 0.978181 0.673792 0.056 Uiso 1 1 calc R U . . .
C41 C 1.0743(2) 0.66205(13) 0.72275(9) 0.0355(6) Uani 1 1 d . . . . .
C42 C 1.1673(3) 0.6445(2) 0.69021(12) 0.0707(10) Uani 1 1 d . . . . .
H42A H 1.200065 0.688704 0.678799 0.106 Uiso 1 1 calc R U . . .
H42B H 1.139781 0.616825 0.661917 0.106 Uiso 1 1 calc R U . . .
H42C H 1.222170 0.616700 0.708844 0.106 Uiso 1 1 calc R U . . .
C43 C 1.1164(3) 0.70453(18) 0.76651(12) 0.0743(12) Uani 1 1 d . . . . .
H43A H 1.054968 0.723284 0.784213 0.111 Uiso 1 1 calc R U . . .
H43B H 1.160948 0.744083 0.755345 0.111 Uiso 1 1 calc R U . . .
H43C H 1.160700 0.673764 0.788368 0.111 Uiso 1 1 calc R U . . .
C44 C 1.0288(3) 0.59170(19) 0.74099(14) 0.0762(12) Uani 1 1 d . . . . .
H44A H 1.084988 0.566888 0.760912 0.114 Uiso 1 1 calc R U . . .
H44B H 1.006308 0.562001 0.712860 0.114 Uiso 1 1 calc R U . . .
H44C H 0.965915 0.601076 0.760900 0.114 Uiso 1 1 calc R U . . .
C45 C 0.71253(19) 0.67472(12) 0.62481(8) 0.0265(5) Uani 1 1 d . . . . .
H45 H 0.695775 0.693389 0.591035 0.032 Uiso 1 1 calc R U . . .
C46 C 0.7163(2) 0.59315(12) 0.62107(9) 0.0352(6) Uani 1 1 d . . . . .
H46A H 0.730425 0.572812 0.653771 0.053 Uiso 1 1 calc R U . . .
H46B H 0.774350 0.579081 0.599581 0.053 Uiso 1 1 calc R U . . .
H46C H 0.646353 0.575569 0.607484 0.053 Uiso 1 1 calc R U . . .
C47 C 0.55541(19) 0.75926(11) 0.64444(8) 0.0229(5) Uani 1 1 d . . . . .
C48 C 0.62352(19) 0.70180(11) 0.65740(8) 0.0244(5) Uani 1 1 d . . . . .
C49 C 0.61387(19) 0.67101(12) 0.70360(8) 0.0291(5) Uani 1 1 d . . . . .
H49 H 0.659966 0.632232 0.712601 0.035 Uiso 1 1 calc R U . . .
C50 C 0.5402(2) 0.69460(12) 0.73669(8) 0.0316(6) Uani 1 1 d . . . . .
C51 C 0.4771(2) 0.75323(13) 0.72312(8) 0.0305(5) Uani 1 1 d . . . . .
H51 H 0.426978 0.770778 0.745757 0.037 Uiso 1 1 calc R U . . .
C52 C 0.48331(19) 0.78785(12) 0.67793(8) 0.0260(5) Uani 1 1 d . . . . .
C53 C 0.5257(2) 0.65544(14) 0.78557(9) 0.0404(7) Uani 1 1 d . . . . .
C54 C 0.6342(3) 0.6316(2) 0.80821(11) 0.0693(11) Uani 1 1 d . . . . .
H54A H 0.622826 0.609032 0.839951 0.104 Uiso 1 1 calc R U . . .
H54B H 0.681968 0.672929 0.812957 0.104 Uiso 1 1 calc R U . . .
H54C H 0.667830 0.597442 0.786371 0.104 Uiso 1 1 calc R U . . .
C55 C 0.4705(4) 0.7035(2) 0.82280(12) 0.0982(16) Uani 1 1 d . . . . .
H55A H 0.465254 0.678029 0.853950 0.147 Uiso 1 1 calc R U . . .
H55B H 0.397379 0.716143 0.810100 0.147 Uiso 1 1 calc R U . . .
H55C H 0.513605 0.746813 0.828067 0.147 Uiso 1 1 calc R U . . .
C56 C 0.4546(3) 0.5914(2) 0.77567(13) 0.0799(13) Uani 1 1 d . . . . .
H56A H 0.490651 0.558998 0.753423 0.120 Uiso 1 1 calc R U . . .
H56B H 0.384833 0.606741 0.760547 0.120 Uiso 1 1 calc R U . . .
H56C H 0.441925 0.566913 0.806595 0.120 Uiso 1 1 calc R U . . .
C57 C 0.4113(2) 0.85359(12) 0.66657(8) 0.0305(5) Uani 1 1 d . . . . .
C58 C 0.3528(2) 0.87984(15) 0.71180(9) 0.0410(7) Uani 1 1 d . . . . .
H58A H 0.310554 0.922575 0.703233 0.062 Uiso 1 1 calc R U . . .
H58B H 0.406641 0.891121 0.738109 0.062 Uiso 1 1 calc R U . . .
H58C H 0.303885 0.842582 0.722904 0.062 Uiso 1 1 calc R U . . .
C59 C 0.3240(2) 0.83426(14) 0.62684(9) 0.0365(6) Uani 1 1 d . . . . .
H59A H 0.359199 0.816519 0.597702 0.055 Uiso 1 1 calc R U . . .
H59B H 0.280922 0.876593 0.618167 0.055 Uiso 1 1 calc R U . . .
H59C H 0.276252 0.797336 0.639342 0.055 Uiso 1 1 calc R U . . .
C60 C 0.4811(2) 0.91595(12) 0.64959(10) 0.0371(6) Uani 1 1 d . . . . .
H60A H 0.510307 0.904642 0.617664 0.056 Uiso 1 1 calc R U . . .
H60B H 0.541224 0.924054 0.673599 0.056 Uiso 1 1 calc R U . . .
H60C H 0.436208 0.958918 0.646685 0.056 Uiso 1 1 calc R U . . .
C61 C 1.0103(5) 0.5868(3) 0.5389(2) 0.126(2) Uani 1 1 d . . . . .
C62 C 0.9304(4) 0.6242(3) 0.5102(2) 0.158(3) Uani 1 1 d . . . . .
H62A H 0.965336 0.649829 0.483874 0.237 Uiso 1 1 calc R U . . .
H62B H 0.893397 0.658235 0.531032 0.237 Uiso 1 1 calc R U . . .
H62C H 0.877274 0.590455 0.496023 0.237 Uiso 1 1 calc R U . . .
C63 C 0.5971(4) 0.4283(2) 0.39774(15) 0.0732(12) Uani 1 1 d . . . . .
C64 C 0.6474(4) 0.3611(2) 0.41209(18) 0.1054(16) Uani 1 1 d . . . . .
H64A H 0.604079 0.337977 0.436863 0.158 Uiso 1 1 calc R U . . .
H64B H 0.721060 0.369882 0.425763 0.158 Uiso 1 1 calc R U . . .
H64C H 0.650995 0.330124 0.383330 0.158 Uiso 1 1 calc R U . . .
N1 N 1.0746(5) 0.5596(4) 0.56268(18) 0.177(3) Uani 1 1 d . . . . .
N2 N 0.5580(3) 0.4803(2) 0.38742(14) 0.0953(12) Uani 1 1 d . . . . .
O1 O 0.54835(12) 0.80862(7) 0.50356(5) 0.0216(3) Uani 1 1 d . . . . .
O2 O 0.76071(12) 0.78047(8) 0.50981(5) 0.0241(3) Uani 1 1 d . . . . .
O3 O 0.76659(12) 0.81521(8) 0.60255(5) 0.0224(3) Uani 1 1 d . . . . .
O4 O 0.55373(13) 0.78519(8) 0.59700(5) 0.0249(3) Uani 1 1 d . . . . .
O5 O 0.65746(14) 0.91140(7) 0.54995(6) 0.0255(3) Uani 1 1 d . . . . .
Mo1 Mo 0.65751(2) 0.82208(2) 0.55255(2) 0.01910(5) 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
C1 O1 1.359(2) . ?
C1 C2 1.404(3) . ?
C1 C6 1.411(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.548(3) . ?
C3 C4 1.400(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(3) . ?
C4 C11 1.533(3) . ?
C5 C6 1.386(3) . ?
C5 H5 0.9500 . ?
C6 C15 1.523(3) . ?
C7 C9 1.532(3) . ?
C7 C10 1.536(3) . ?
C7 C8 1.543(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.525(4) . ?
C11 C14 1.537(4) . ?
C11 C12 1.543(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C18 1.524(3) . ?
C15 C16 1.540(3) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 O2 1.386(2) . ?
C17 C22 1.408(3) . ?
C17 C18 1.409(3) . ?
C18 C19 1.391(3) . ?
C19 C20 1.387(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(3) . ?
C20 C23 1.541(3) . ?
C21 C22 1.397(3) . ?
C21 H21 0.9500 . ?
C22 C27 1.541(3) . ?
C23 C24 1.516(4) . ?
C23 C26 1.526(4) . ?
C23 C25 1.528(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C30 1.535(3) . ?
C27 C28 1.539(3) . ?
C27 C29 1.539(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 O3 1.360(2) . ?
C31 C36 1.407(3) . ?
C31 C32 1.413(3) . ?
C32 C33 1.397(3) . ?
C32 C37 1.543(3) . ?
C33 C34 1.395(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(3) . ?
C34 C41 1.543(3) . ?
C35 C36 1.385(3) . ?
C35 H35 0.9500 . ?
C36 C45 1.521(3) . ?
C37 C38 1.537(3) . ?
C37 C39 1.537(3) . ?
C37 C40 1.538(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C43 1.511(4) . ?
C41 C42 1.514(4) . ?
C41 C44 1.528(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C48 1.527(3) . ?
C45 C46 1.538(3) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 O4 1.383(2) . ?
C47 C48 1.404(3) . ?
C47 C52 1.407(3) . ?
C48 C49 1.397(3) . ?
C49 C50 1.380(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.390(3) . ?
C50 C53 1.541(3) . ?
C51 C52 1.400(3) . ?
C51 H51 0.9500 . ?
C52 C57 1.545(3) . ?
C53 C56 1.506(4) . ?
C53 C54 1.515(4) . ?
C53 C55 1.539(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.536(3) . ?
C57 C60 1.536(4) . ?
C57 C59 1.538(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 N1 1.125(6) . ?
C61 C62 1.417(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 N2 1.121(5) . ?
C63 C64 1.454(6) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
O1 Mo1 1.8728(13) . ?
O2 Mo1 1.9261(16) . ?
O3 Mo1 1.8787(13) . ?
O4 Mo1 1.9272(16) . ?
O5 Mo1 1.6809(13) . ?

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 C1 C2 119.53(18) . . ?
O1 C1 C6 117.96(18) . . ?
C2 C1 C6 122.48(18) . . ?
C3 C2 C1 116.16(18) . . ?
C3 C2 C7 121.74(18) . . ?
C1 C2 C7 122.09(18) . . ?
C2 C3 C4 123.4(2) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C5 C4 C3 117.73(19) . . ?
C5 C4 C11 119.19(19) . . ?
C3 C4 C11 123.05(19) . . ?
C6 C5 C4 121.92(19) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C1 118.02(19) . . ?
C5 C6 C15 122.80(18) . . ?
C1 C6 C15 118.85(18) . . ?
C9 C7 C10 107.3(2) . . ?
C9 C7 C8 109.38(18) . . ?
C10 C7 C8 107.77(18) . . ?
C9 C7 C2 109.78(18) . . ?
C10 C7 C2 111.18(16) . . ?
C8 C7 C2 111.31(19) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C4 109.64(19) . . ?
C13 C11 C14 109.7(2) . . ?
C4 C11 C14 108.8(2) . . ?
C13 C11 C12 107.6(2) . . ?
C4 C11 C12 111.86(19) . . ?
C14 C11 C12 109.2(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C6 C15 C18 107.50(16) . . ?
C6 C15 C16 113.96(19) . . ?
C18 C15 C16 112.97(19) . . ?
C6 C15 H15 107.4 . . ?
C18 C15 H15 107.4 . . ?
C16 C15 H15 107.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 C22 119.40(19) . . ?
O2 C17 C18 119.4(2) . . ?
C22 C17 C18 121.05(19) . . ?
C19 C18 C17 118.5(2) . . ?
C19 C18 C15 118.63(19) . . ?
C17 C18 C15 122.72(19) . . ?
C20 C19 C18 122.6(2) . . ?
C20 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C19 C20 C21 117.0(2) . . ?
C19 C20 C23 120.8(2) . . ?
C21 C20 C23 122.2(2) . . ?
C20 C21 C22 123.8(2) . . ?
C20 C21 H21 118.1 . . ?
C22 C21 H21 118.1 . . ?
C21 C22 C17 117.0(2) . . ?
C21 C22 C27 120.3(2) . . ?
C17 C22 C27 122.70(19) . . ?
C24 C23 C26 109.3(3) . . ?
C24 C23 C25 108.0(2) . . ?
C26 C23 C25 108.5(3) . . ?
C24 C23 C20 111.1(2) . . ?
C26 C23 C20 111.7(2) . . ?
C25 C23 C20 108.0(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 C27 C28 106.5(2) . . ?
C30 C27 C29 110.9(2) . . ?
C28 C27 C29 107.1(2) . . ?
C30 C27 C22 110.5(2) . . ?
C28 C27 C22 112.20(18) . . ?
C29 C27 C22 109.67(19) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O3 C31 C36 118.32(18) . . ?
O3 C31 C32 119.46(19) . . ?
C36 C31 C32 122.21(19) . . ?
C33 C32 C31 115.8(2) . . ?
C33 C32 C37 122.19(18) . . ?
C31 C32 C37 121.96(18) . . ?
C34 C33 C32 123.7(2) . . ?
C34 C33 H33 118.2 . . ?
C32 C33 H33 118.2 . . ?
C35 C34 C33 117.8(2) . . ?
C35 C34 C41 121.2(2) . . ?
C33 C34 C41 121.0(2) . . ?
C36 C35 C34 122.0(2) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C35 C36 C31 118.3(2) . . ?
C35 C36 C45 122.5(2) . . ?
C31 C36 C45 118.90(19) . . ?
C38 C37 C39 109.53(19) . . ?
C38 C37 C40 107.53(19) . . ?
C39 C37 C40 107.7(2) . . ?
C38 C37 C32 111.0(2) . . ?
C39 C37 C32 109.56(18) . . ?
C40 C37 C32 111.42(17) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C43 C41 C42 109.6(3) . . ?
C43 C41 C44 108.6(3) . . ?
C42 C41 C44 107.4(3) . . ?
C43 C41 C34 111.1(2) . . ?
C42 C41 C34 108.4(2) . . ?
C44 C41 C34 111.6(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C36 C45 C48 108.10(17) . . ?
C36 C45 C46 113.69(19) . . ?
C48 C45 C46 113.3(2) . . ?
C36 C45 H45 107.1 . . ?
C48 C45 H45 107.1 . . ?
C46 C45 H45 107.1 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O4 C47 C48 119.5(2) . . ?
O4 C47 C52 119.24(19) . . ?
C48 C47 C52 121.1(2) . . ?
C49 C48 C47 118.3(2) . . ?
C49 C48 C45 118.5(2) . . ?
C47 C48 C45 123.0(2) . . ?
C50 C49 C48 122.7(2) . . ?
C50 C49 H49 118.6 . . ?
C48 C49 H49 118.6 . . ?
C49 C50 C51 117.1(2) . . ?
C49 C50 C53 121.1(2) . . ?
C51 C50 C53 121.8(2) . . ?
C50 C51 C52 123.6(2) . . ?
C50 C51 H51 118.2 . . ?
C52 C51 H51 118.2 . . ?
C51 C52 C47 117.0(2) . . ?
C51 C52 C57 119.8(2) . . ?
C47 C52 C57 123.2(2) . . ?
C56 C53 C54 109.4(3) . . ?
C56 C53 C55 108.5(3) . . ?
C54 C53 C55 108.1(3) . . ?
C56 C53 C50 108.3(2) . . ?
C54 C53 C50 111.3(2) . . ?
C55 C53 C50 111.2(2) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C60 106.5(2) . . ?
C58 C57 C59 107.8(2) . . ?
C60 C57 C59 110.53(19) . . ?
C58 C57 C52 112.32(19) . . ?
C60 C57 C52 110.3(2) . . ?
C59 C57 C52 109.30(19) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N1 C61 C62 177.1(8) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N2 C63 C64 178.9(5) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C1 O1 Mo1 154.68(12) . . ?
C17 O2 Mo1 135.75(14) . . ?
C31 O3 Mo1 154.94(13) . . ?
C47 O4 Mo1 137.05(14) . . ?
O5 Mo1 O1 96.08(7) . . ?
O5 Mo1 O3 95.64(7) . . ?
O1 Mo1 O3 168.27(5) . . ?
O5 Mo1 O2 112.30(8) . . ?
O1 Mo1 O2 89.10(6) . . ?
O3 Mo1 O2 86.71(6) . . ?
O5 Mo1 O4 112.77(8) . . ?
O1 Mo1 O4 85.77(6) . . ?
O3 Mo1 O4 89.44(6) . . ?
O2 Mo1 O4 134.93(6) . . ?

_refine_diff_density_max         0.508
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.053

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1861431'
_audit_update_record             
;
2018-12-10 deposited with the CCDC.
2018-12-26 downloaded from the CCDC.
;

_vrf_PLAT601_5                   
; 
RESPONSE: A single cavity occupying about 8 % of the cell volume 
was identified with PLATON. The SQUEEZE routine does not identify 
any significant electron density in this region. 
;

_vrf_PLAT201_5                   
; 
RESPONSE: Small-scale disorder in two of the t-butyl groups was 
modelled using standard procedures including isotropic displacement 
parameters 
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C128 H172 Mo2 O10'
_chemical_formula_sum            'C128 H172 Mo2 O10'
_chemical_formula_weight         2062.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 '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                   17.8943(6)
_cell_length_b                   18.8664(6)
_cell_length_c                   22.3021(8)
_cell_angle_alpha                69.326(3)
_cell_angle_beta                 89.921(3)
_cell_angle_gamma                64.793(3)
_cell_volume                     6274.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22151
_cell_measurement_theta_min      2.176
_cell_measurement_theta_max      70.208

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_F_000             2208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    2.036
_shelx_estimated_absorpt_T_min   0.854
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating anode'
_diffrn_measurement_device_type  
;
Rigaku 007HF equipped with Varimax confocal mirrors and an
AFC11 goniometer and HyPix 6000 detector
;
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_detector                 'hybrid pixel detector'
_diffrn_measurement_device_details 'Rigaku, AFC11 quarter χ goniometer'
_diffrn_radiation_collimation    'Varimax focusing mirrors'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            97774
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.151
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             22790
_reflns_number_gt                17480
_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       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1273P)²+20.0606P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         22790
_refine_ls_number_parameters     1326
_refine_ls_number_restraints     203
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0847
_refine_ls_wR_factor_ref         0.2442
_refine_ls_wR_factor_gt          0.2267
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3559(4) 0.0924(3) 0.2672(3) 0.0377(12) Uani 1 1 d . . . . .
C2 C 0.3420(4) 0.1637(3) 0.2803(3) 0.0394(12) Uani 1 1 d . . . . .
C3 C 0.4044(4) 0.1911(4) 0.2715(3) 0.0416(13) Uani 1 1 d . . . . .
H3 H 0.396994 0.238672 0.281105 0.050 Uiso 1 1 calc R U . . .
C4 C 0.4756(4) 0.1514(4) 0.2494(3) 0.0460(14) Uani 1 1 d . . . . .
C5 C 0.4881(4) 0.0782(4) 0.2394(3) 0.0441(13) Uani 1 1 d . . . . .
H5 H 0.538184 0.049572 0.225137 0.053 Uiso 1 1 calc R U . . .
C6 C 0.4302(4) 0.0451(3) 0.2494(3) 0.0411(13) Uani 1 1 d . . . . .
C7 C 0.5404(4) 0.1852(4) 0.2342(4) 0.0542(16) Uani 1 1 d . . . . .
C8 C 0.5125(5) 0.2688(5) 0.2426(6) 0.091(3) Uani 1 1 d . . . . .
H8A H 0.457698 0.310344 0.215049 0.137 Uiso 1 1 calc R U . . .
H8B H 0.507993 0.259591 0.288299 0.137 Uiso 1 1 calc R U . . .
H8C H 0.553662 0.290223 0.230001 0.137 Uiso 1 1 calc R U . . .
C9 C 0.6250(5) 0.1212(5) 0.2770(4) 0.069(2) Uani 1 1 d . . . . .
H9A H 0.643251 0.067208 0.271675 0.104 Uiso 1 1 calc R U . . .
H9B H 0.666075 0.142856 0.264281 0.104 Uiso 1 1 calc R U . . .
H9C H 0.620406 0.112224 0.322579 0.104 Uiso 1 1 calc R U . . .
C10 C 0.5516(6) 0.2015(6) 0.1627(4) 0.085(3) Uani 1 1 d . . . . .
H10A H 0.497587 0.242823 0.133878 0.127 Uiso 1 1 calc R U . . .
H10B H 0.592367 0.224044 0.152529 0.127 Uiso 1 1 calc R U . . .
H10C H 0.571885 0.148040 0.156239 0.127 Uiso 1 1 calc R U . . .
C11 C 0.4477(4) -0.0380(4) 0.2407(3) 0.0460(14) Uani 1 1 d . . . . .
C12 C 0.4392(4) -0.1016(4) 0.3034(3) 0.0506(15) Uani 1 1 d . . . . .
H12A H 0.478896 -0.113665 0.340195 0.076 Uiso 1 1 calc R U . . .
H12B H 0.381881 -0.076953 0.311949 0.076 Uiso 1 1 calc R U . . .
H12C H 0.451482 -0.154529 0.297911 0.076 Uiso 1 1 calc R U . . .
C13 C 0.5361(4) -0.0804(4) 0.2271(3) 0.0520(15) Uani 1 1 d . . . . .
H13A H 0.577162 -0.093220 0.263193 0.078 Uiso 1 1 calc R U . . .
H13B H 0.545374 -0.133207 0.222608 0.078 Uiso 1 1 calc R U . . .
H13C H 0.542430 -0.041893 0.186652 0.078 Uiso 1 1 calc R U . . .
C14 C 0.3861(4) -0.0191(4) 0.1835(3) 0.0525(15) Uani 1 1 d . . . . .
H14A H 0.328576 0.008223 0.190958 0.079 Uiso 1 1 calc R U . . .
H14B H 0.393510 0.018880 0.143388 0.079 Uiso 1 1 calc R U . . .
H14C H 0.396454 -0.072434 0.179344 0.079 Uiso 1 1 calc R U . . .
C15 C 0.2632(4) 0.2047(3) 0.3058(3) 0.0390(12) Uani 1 1 d . . . . .
H15 H 0.216594 0.205689 0.280352 0.047 Uiso 1 1 calc R U . . .
C16 C 0.2294(4) 0.0974(3) 0.3954(3) 0.0387(12) Uani 1 1 d . . . . .
C17 C 0.2720(4) 0.1471(3) 0.3767(3) 0.0391(12) Uani 1 1 d . . . . .
C18 C 0.3257(3) 0.1428(3) 0.4245(3) 0.0390(12) Uani 1 1 d . . . . .
H18 H 0.357301 0.173616 0.411532 0.047 Uiso 1 1 calc R U . . .
C19 C 0.3350(4) 0.0957(3) 0.4899(3) 0.0418(13) Uani 1 1 d . . . . .
C20 C 0.2898(4) 0.0489(4) 0.5064(3) 0.0477(14) Uani 1 1 d . . . . .
H20 H 0.295021 0.016092 0.551109 0.057 Uiso 1 1 calc R U . . .
C21 C 0.2377(4) 0.0474(4) 0.4613(3) 0.0429(13) Uani 1 1 d . . . . .
C22 C 0.3892(4) 0.0949(4) 0.5436(3) 0.0462(14) Uani 1 1 d . . . . .
C23 C 0.4275(5) 0.1568(4) 0.5152(3) 0.0567(17) Uani 1 1 d . . . . .
H23A H 0.462497 0.140127 0.484041 0.085 Uiso 1 1 calc R U . . .
H23B H 0.382253 0.214765 0.493026 0.085 Uiso 1 1 calc R U . . .
H23C H 0.461843 0.154757 0.550526 0.085 Uiso 1 1 calc R U . . .
C24 C 0.3351(4) 0.1230(4) 0.5919(3) 0.0539(16) Uani 1 1 d . . . . .
H24A H 0.369740 0.122533 0.626183 0.081 Uiso 1 1 calc R U . . .
H24B H 0.289602 0.180634 0.569059 0.081 Uiso 1 1 calc R U . . .
H24C H 0.311204 0.083800 0.611472 0.081 Uiso 1 1 calc R U . . .
C25 C 0.4617(4) 0.0052(4) 0.5800(3) 0.0565(16) Uani 1 1 d . . . . .
H25A H 0.496514 -0.012935 0.549246 0.085 Uiso 1 1 calc R U . . .
H25B H 0.495980 0.006095 0.613762 0.085 Uiso 1 1 calc R U . . .
H25C H 0.438763 -0.034617 0.600332 0.085 Uiso 1 1 calc R U . . .
C26 C 0.1888(5) -0.0056(4) 0.4830(3) 0.0528(16) Uani 1 1 d . . . . .
C27 C 0.0944(5) 0.0525(5) 0.4611(4) 0.0638(19) Uani 1 1 d . . . . .
H27A H 0.077217 0.096053 0.479503 0.096 Uiso 1 1 calc R U . . .
H27B H 0.081405 0.079974 0.413486 0.096 Uiso 1 1 calc R U . . .
H27C H 0.063992 0.018646 0.476332 0.096 Uiso 1 1 calc R U . . .
C28 C 0.2045(6) -0.0505(5) 0.5575(3) 0.075(2) Uani 1 1 d . . . . .
H28A H 0.264532 -0.088489 0.573427 0.113 Uiso 1 1 calc R U . . .
H28B H 0.185666 -0.007991 0.576893 0.113 Uiso 1 1 calc R U . . .
H28C H 0.173157 -0.083821 0.569581 0.113 Uiso 1 1 calc R U . . .
C29 C 0.2181(5) -0.0747(4) 0.4552(3) 0.0617(19) Uani 1 1 d . . . . .
H29A H 0.278605 -0.111012 0.469853 0.092 Uiso 1 1 calc R U . . .
H29B H 0.188438 -0.109331 0.470352 0.092 Uiso 1 1 calc R U . . .
H29C H 0.205850 -0.048004 0.407506 0.092 Uiso 1 1 calc R U . . .
C30 C 0.2380(3) 0.2979(3) 0.2954(3) 0.0367(12) Uani 1 1 d . . . . .
C31 C 0.2129(4) 0.3299(3) 0.3431(3) 0.0381(12) Uani 1 1 d . . . . .
H31 H 0.208846 0.294223 0.384114 0.046 Uiso 1 1 calc R U . . .
C32 C 0.1936(4) 0.4138(3) 0.3314(3) 0.0408(12) Uani 1 1 d . . . . .
H32 H 0.176429 0.434441 0.364789 0.049 Uiso 1 1 calc R U . . .
C33 C 0.1988(3) 0.4676(3) 0.2725(3) 0.0351(11) Uani 1 1 d . . . . .
C34 C 0.2179(4) 0.4380(3) 0.2229(3) 0.0403(12) Uani 1 1 d . . . . .
H34 H 0.218297 0.474939 0.181088 0.048 Uiso 1 1 calc R U . . .
C35 C 0.2365(4) 0.3539(3) 0.2343(3) 0.0403(12) Uani 1 1 d . . . . .
H35 H 0.248217 0.334785 0.199644 0.048 Uiso 1 1 calc R U . . .
C36 C 0.1376(4) 0.6971(3) 0.1664(3) 0.0380(12) Uani 1 1 d . . . . .
C37 C 0.1965(4) 0.6118(3) 0.2018(3) 0.0373(12) Uani 1 1 d . . . . .
C38 C 0.2751(4) 0.5811(4) 0.1842(3) 0.0392(12) Uani 1 1 d . . . . .
H38 H 0.314971 0.523874 0.208831 0.047 Uiso 1 1 calc R U . . .
C39 C 0.2980(4) 0.6301(4) 0.1323(3) 0.0444(13) Uani 1 1 d . . . . .
C40 C 0.2375(4) 0.7125(4) 0.0976(3) 0.0461(14) Uani 1 1 d . . . . .
H40 H 0.251440 0.746982 0.061516 0.055 Uiso 1 1 calc R U . . .
C41 C 0.1575(4) 0.7485(3) 0.1118(3) 0.0416(13) Uani 1 1 d . . . . .
C42 C 0.3867(4) 0.5950(4) 0.1171(3) 0.0564(16) Uani 1 1 d D . . . .
C43 C 0.4089(9) 0.5136(9) 0.1077(10) 0.077(4) Uani 0.66(2) 1 d D . P A 1
H43A H 0.399720 0.473754 0.145444 0.115 Uiso 0.66(2) 1 calc R U P A 1
H43B H 0.373478 0.525800 0.068304 0.115 Uiso 0.66(2) 1 calc R U P A 1
H43C H 0.468017 0.488324 0.103088 0.115 Uiso 0.66(2) 1 calc R U P A 1
C44 C 0.4477(7) 0.5749(11) 0.1769(7) 0.083(5) Uani 0.66(2) 1 d D . P A 1
H44A H 0.434126 0.627296 0.183791 0.125 Uiso 0.66(2) 1 calc R U P A 1
H44B H 0.441982 0.533422 0.215677 0.125 Uiso 0.66(2) 1 calc R U P A 1
H44C H 0.505522 0.551375 0.169144 0.125 Uiso 0.66(2) 1 calc R U P A 1
C45 C 0.4010(9) 0.6565(9) 0.0587(8) 0.099(7) Uani 0.66(2) 1 d D . P A 1
H45A H 0.386558 0.709496 0.064831 0.149 Uiso 0.66(2) 1 calc R U P A 1
H45B H 0.460070 0.631202 0.054165 0.149 Uiso 0.66(2) 1 calc R U P A 1
H45C H 0.365532 0.668678 0.019381 0.149 Uiso 0.66(2) 1 calc R U P A 1
C43X C 0.3777(14) 0.6163(19) 0.0431(7) 0.071(7) Uani 0.34(2) 1 d D . P A 2
H43D H 0.348449 0.587687 0.032011 0.107 Uiso 0.34(2) 1 calc R U P A 2
H43E H 0.345419 0.677901 0.019310 0.107 Uiso 0.34(2) 1 calc R U P A 2
H43F H 0.433475 0.596670 0.031043 0.107 Uiso 0.34(2) 1 calc R U P A 2
C44X C 0.4320(19) 0.640(2) 0.1322(17) 0.096(11) Uani 0.34(2) 1 d D . P A 2
H44D H 0.397758 0.701799 0.109902 0.144 Uiso 0.34(2) 1 calc R U P A 2
H44E H 0.441622 0.624942 0.179251 0.144 Uiso 0.34(2) 1 calc R U P A 2
H44F H 0.485991 0.623020 0.117096 0.144 Uiso 0.34(2) 1 calc R U P A 2
C45X C 0.437(2) 0.4994(10) 0.1505(19) 0.115(14) Uani 0.34(2) 1 d D . P A 2
H45D H 0.406352 0.472056 0.139802 0.172 Uiso 0.34(2) 1 calc R U P A 2
H45E H 0.491320 0.481170 0.135568 0.172 Uiso 0.34(2) 1 calc R U P A 2
H45F H 0.446951 0.483092 0.197722 0.172 Uiso 0.34(2) 1 calc R U P A 2
C46 C 0.0945(4) 0.8413(4) 0.0697(3) 0.0470(14) Uani 1 1 d . . . . .
C47 C 0.0751(4) 0.8955(4) 0.1115(3) 0.0538(16) Uani 1 1 d . . . . .
H47A H 0.127338 0.892213 0.128731 0.081 Uiso 1 1 calc R U . . .
H47B H 0.036400 0.954795 0.084483 0.081 Uiso 1 1 calc R U . . .
H47C H 0.049340 0.873600 0.147683 0.081 Uiso 1 1 calc R U . . .
C48 C 0.0143(4) 0.8446(4) 0.0417(3) 0.0522(15) Uani 1 1 d . . . . .
H48A H -0.009800 0.818790 0.077335 0.078 Uiso 1 1 calc R U . . .
H48B H -0.026389 0.903974 0.016664 0.078 Uiso 1 1 calc R U . . .
H48C H 0.027783 0.813212 0.013071 0.078 Uiso 1 1 calc R U . . .
C49 C 0.1308(5) 0.8822(4) 0.0127(3) 0.0616(18) Uani 1 1 d . . . . .
H49A H 0.182206 0.880683 0.029705 0.092 Uiso 1 1 calc R U . . .
H49B H 0.143787 0.850624 -0.015736 0.092 Uiso 1 1 calc R U . . .
H49C H 0.089615 0.941386 -0.012142 0.092 Uiso 1 1 calc R U . . .
C50 C 0.1824(4) 0.5569(3) 0.2652(3) 0.0360(11) Uani 1 1 d . . . . .
H50 H 0.122873 0.587817 0.269962 0.043 Uiso 1 1 calc R U . . .
C51 C 0.2139(4) 0.6306(3) 0.3288(3) 0.0388(12) Uani 1 1 d . . . . .
C52 C 0.2392(4) 0.5552(3) 0.3175(3) 0.0386(12) Uani 1 1 d . . . . .
C53 C 0.3191(4) 0.4901(4) 0.3444(3) 0.0401(12) Uani 1 1 d . . . . .
H53 H 0.335410 0.439050 0.337358 0.048 Uiso 1 1 calc R U . . .
C54 C 0.3763(4) 0.4964(4) 0.3812(3) 0.0433(13) Uani 1 1 d . . . . .
C55 C 0.3494(4) 0.5744(4) 0.3896(3) 0.0454(13) Uani 1 1 d . . . . .
H55 H 0.388007 0.580366 0.414155 0.054 Uiso 1 1 calc R U . . .
C56 C 0.2707(4) 0.6414(4) 0.3641(3) 0.0460(14) Uani 1 1 d . . . . .
C57 C 0.4657(4) 0.4266(4) 0.4098(3) 0.0469(14) Uani 1 1 d . . . . .
C58 C 0.4860(4) 0.3536(4) 0.3872(4) 0.0608(18) Uani 1 1 d . . . . .
H58A H 0.543789 0.309768 0.406477 0.091 Uiso 1 1 calc R U . . .
H58B H 0.447371 0.328893 0.401096 0.091 Uiso 1 1 calc R U . . .
H58C H 0.479688 0.375325 0.339657 0.091 Uiso 1 1 calc R U . . .
C59 C 0.4759(5) 0.3885(6) 0.4842(4) 0.086(3) Uani 1 1 d . . . . .
H59A H 0.533462 0.343497 0.502615 0.129 Uiso 1 1 calc R U . . .
H59B H 0.464221 0.433048 0.500841 0.129 Uiso 1 1 calc R U . . .
H59C H 0.436548 0.364445 0.496631 0.129 Uiso 1 1 calc R U . . .
C60 C 0.5288(4) 0.4612(5) 0.3898(4) 0.0632(18) Uani 1 1 d . . . . .
H60A H 0.585847 0.415210 0.408785 0.095 Uiso 1 1 calc R U . . .
H60B H 0.522719 0.484241 0.342249 0.095 Uiso 1 1 calc R U . . .
H60C H 0.518553 0.506362 0.405537 0.095 Uiso 1 1 calc R U . . .
C61 C 0.2459(4) 0.7267(4) 0.3706(4) 0.0580(17) Uani 1 1 d . . . . .
C62 C 0.2220(5) 0.7980(4) 0.3024(4) 0.068(2) Uani 1 1 d . . . . .
H62A H 0.269495 0.784447 0.279267 0.102 Uiso 1 1 calc R U . . .
H62B H 0.173438 0.802828 0.277989 0.102 Uiso 1 1 calc R U . . .
H62C H 0.208021 0.851996 0.306657 0.102 Uiso 1 1 calc R U . . .
C63 C 0.1726(5) 0.7462(5) 0.4081(4) 0.0644(19) Uani 1 1 d . . . . .
H63A H 0.124575 0.748401 0.385105 0.097 Uiso 1 1 calc R U . . .
H63B H 0.189748 0.701555 0.451968 0.097 Uiso 1 1 calc R U . . .
H63C H 0.156764 0.801235 0.411138 0.097 Uiso 1 1 calc R U . . .
C64 C 0.3192(5) 0.7241(5) 0.4087(5) 0.075(2) Uani 1 1 d . . . . .
H64A H 0.367275 0.711754 0.386099 0.112 Uiso 1 1 calc R U . . .
H64B H 0.301999 0.779309 0.411752 0.112 Uiso 1 1 calc R U . . .
H64C H 0.334983 0.679629 0.452582 0.112 Uiso 1 1 calc R U . . .
C65 C -0.0555(4) 0.6565(3) 0.3623(3) 0.0380(12) Uani 1 1 d . . . . .
C66 C -0.0873(4) 0.6211(3) 0.3295(3) 0.0390(12) Uani 1 1 d . . . . .
C67 C -0.1504(4) 0.6003(3) 0.3518(3) 0.0413(13) Uani 1 1 d . . . . .
H67 H -0.172584 0.577912 0.328557 0.050 Uiso 1 1 calc R U . . .
C68 C -0.1828(4) 0.6105(3) 0.4058(3) 0.0408(12) Uani 1 1 d . . . . .
C69 C -0.1489(4) 0.6451(3) 0.4381(3) 0.0419(13) Uani 1 1 d . . . . .
H69 H -0.169790 0.652456 0.475760 0.050 Uiso 1 1 calc R U . . .
C70 C -0.0869(4) 0.6689(3) 0.4179(3) 0.0403(12) Uani 1 1 d . . . . .
C71 C -0.2560(4) 0.5914(4) 0.4274(3) 0.0436(13) Uani 1 1 d . . . . .
C72 C -0.2548(4) 0.5190(4) 0.4096(3) 0.0541(16) Uani 1 1 d . . . . .
H72A H -0.258045 0.535040 0.362433 0.081 Uiso 1 1 calc R U . . .
H72B H -0.202747 0.466900 0.432199 0.081 Uiso 1 1 calc R U . . .
H72C H -0.302974 0.509152 0.422731 0.081 Uiso 1 1 calc R U . . .
C73 C -0.3381(4) 0.6720(4) 0.3915(3) 0.0518(15) Uani 1 1 d . . . . .
H73A H -0.339864 0.688866 0.344395 0.078 Uiso 1 1 calc R U . . .
H73B H -0.385782 0.660578 0.403295 0.078 Uiso 1 1 calc R U . . .
H73C H -0.340993 0.717934 0.403816 0.078 Uiso 1 1 calc R U . . .
C74 C -0.2508(4) 0.5629(4) 0.5012(3) 0.0535(15) Uani 1 1 d . . . . .
H74A H -0.197920 0.511425 0.523022 0.080 Uiso 1 1 calc R U . . .
H74B H -0.253216 0.608224 0.514223 0.080 Uiso 1 1 calc R U . . .
H74C H -0.298005 0.550868 0.513702 0.080 Uiso 1 1 calc R U . . .
C75 C -0.0525(4) 0.7055(4) 0.4570(3) 0.0444(13) Uani 1 1 d . . . . .
C76 C -0.0961(4) 0.7122(4) 0.5153(3) 0.0516(15) Uani 1 1 d . . . . .
H76A H -0.156379 0.749668 0.499880 0.077 Uiso 1 1 calc R U . . .
H76B H -0.087334 0.655560 0.544777 0.077 Uiso 1 1 calc R U . . .
H76C H -0.072614 0.735664 0.538416 0.077 Uiso 1 1 calc R U . . .
C77 C 0.0412(4) 0.6467(4) 0.4829(3) 0.0537(16) Uani 1 1 d . . . . .
H77A H 0.070555 0.641357 0.446420 0.081 Uiso 1 1 calc R U . . .
H77B H 0.063846 0.670535 0.506268 0.081 Uiso 1 1 calc R U . . .
H77C H 0.049126 0.590430 0.512630 0.081 Uiso 1 1 calc R U . . .
C78 C -0.0676(4) 0.7966(4) 0.4124(3) 0.0482(14) Uani 1 1 d . . . . .
H78A H -0.127837 0.833285 0.396359 0.072 Uiso 1 1 calc R U . . .
H78B H -0.046053 0.819733 0.437304 0.072 Uiso 1 1 calc R U . . .
H78C H -0.038311 0.794365 0.375440 0.072 Uiso 1 1 calc R U . . .
C79 C -0.0611(4) 0.6144(3) 0.2658(3) 0.0394(12) Uani 1 1 d . . . . .
H79 H -0.012818 0.628233 0.258914 0.047 Uiso 1 1 calc R U . . .
C80 C -0.1478(4) 0.7701(3) 0.1968(3) 0.0375(12) Uani 1 1 d . . . . .
C81 C -0.1368(4) 0.6864(3) 0.2138(3) 0.0382(12) Uani 1 1 d . . . . .
C82 C -0.1995(4) 0.6743(4) 0.1905(3) 0.0400(12) Uani 1 1 d . . . . .
H82 H -0.190753 0.617730 0.200563 0.048 Uiso 1 1 calc R U . . .
C83 C -0.2748(4) 0.7410(4) 0.1531(3) 0.0424(13) Uani 1 1 d . . . . .
C84 C -0.2847(4) 0.8237(4) 0.1372(3) 0.0409(12) Uani 1 1 d . . . . .
H84 H -0.335773 0.870351 0.111099 0.049 Uiso 1 1 calc R U . . .
C85 C -0.2224(4) 0.8407(3) 0.1581(3) 0.0403(12) Uani 1 1 d . . . . .
C86 C -0.3452(4) 0.7236(4) 0.1320(3) 0.0474(14) Uani 1 1 d . . . . .
C87 C -0.3754(4) 0.6832(4) 0.1934(3) 0.0526(15) Uani 1 1 d . . . . .
H87A H -0.327852 0.631344 0.223488 0.079 Uiso 1 1 calc R U . . .
H87B H -0.399379 0.723490 0.214557 0.079 Uiso 1 1 calc R U . . .
H87C H -0.418229 0.668928 0.181261 0.079 Uiso 1 1 calc R U . . .
C88 C -0.3100(5) 0.6609(4) 0.0983(3) 0.0562(16) Uani 1 1 d . . . . .
H88A H -0.262067 0.608809 0.127654 0.084 Uiso 1 1 calc R U . . .
H88B H -0.353712 0.647031 0.087189 0.084 Uiso 1 1 calc R U . . .
H88C H -0.291911 0.686775 0.058450 0.084 Uiso 1 1 calc R U . . .
C89 C -0.4194(4) 0.8039(4) 0.0857(4) 0.0609(18) Uani 1 1 d . . . . .
H89A H -0.442455 0.844525 0.106727 0.091 Uiso 1 1 calc R U . . .
H89B H -0.400967 0.829345 0.045944 0.091 Uiso 1 1 calc R U . . .
H89C H -0.462768 0.789600 0.074683 0.091 Uiso 1 1 calc R U . . .
C90 C -0.2373(4) 0.9328(4) 0.1421(3) 0.0441(13) Uani 1 1 d . . . . .
C91 C -0.1679(4) 0.9492(4) 0.1091(4) 0.0562(17) Uani 1 1 d . . . . .
H91A H -0.113376 0.908318 0.137333 0.084 Uiso 1 1 calc R U . . .
H91B H -0.168220 0.942690 0.067452 0.084 Uiso 1 1 calc R U . . .
H91C H -0.177610 1.007142 0.101500 0.084 Uiso 1 1 calc R U . . .
C92 C -0.2396(4) 0.9459(4) 0.2070(3) 0.0525(15) Uani 1 1 d . . . . .
H92A H -0.186440 0.904421 0.236871 0.079 Uiso 1 1 calc R U . . .
H92B H -0.247866 1.003589 0.198530 0.079 Uiso 1 1 calc R U . . .
H92C H -0.285914 0.937911 0.226663 0.079 Uiso 1 1 calc R U . . .
C93 C -0.3206(4) 0.9979(4) 0.0963(3) 0.0542(16) Uani 1 1 d . . . . .
H93A H -0.366511 0.989127 0.116052 0.081 Uiso 1 1 calc R U . . .
H93B H -0.328998 1.055414 0.088830 0.081 Uiso 1 1 calc R U . . .
H93C H -0.319608 0.990962 0.054781 0.081 Uiso 1 1 calc R U . . .
C94 C -0.0350(3) 0.5289(3) 0.2611(3) 0.0372(12) Uani 1 1 d . . . . .
C95 C -0.0161(4) 0.5229(4) 0.2025(3) 0.0431(13) Uani 1 1 d . . . . .
H95 H -0.017597 0.570981 0.167965 0.052 Uiso 1 1 calc R U . . .
C96 C 0.0048(4) 0.4489(3) 0.1925(3) 0.0406(13) Uani 1 1 d . . . . .
H96 H 0.016698 0.446926 0.151434 0.049 Uiso 1 1 calc R U . . .
C97 C 0.0086(4) 0.3769(3) 0.2427(3) 0.0378(12) Uani 1 1 d . . . . .
C98 C -0.0039(4) 0.3809(4) 0.3025(3) 0.0414(13) Uani 1 1 d . . . . .
H98 H 0.002396 0.331309 0.338120 0.050 Uiso 1 1 calc R U . . .
C99 C -0.0255(4) 0.4550(3) 0.3122(3) 0.0400(12) Uani 1 1 d . . . . .
H99 H -0.033921 0.455755 0.354103 0.048 Uiso 1 1 calc R U . . .
C100 C 0.0267(4) 0.2950(3) 0.2331(2) 0.0351(11) Uani 1 1 d . . . . .
H100 H 0.083397 0.250335 0.258756 0.042 Uiso 1 1 calc R U . . .
C101 C -0.0159(3) 0.1785(3) 0.2619(3) 0.0376(12) Uani 1 1 d . . . . .
C102 C -0.0368(4) 0.2620(3) 0.2565(3) 0.0383(12) Uani 1 1 d . . . . .
C103 C -0.1163(4) 0.3120(4) 0.2613(3) 0.0451(13) Uani 1 1 d . . . . .
H103 H -0.130635 0.368234 0.257396 0.054 Uiso 1 1 calc R U . . .
C104 C -0.1775(4) 0.2838(4) 0.2719(4) 0.0574(17) Uani 1 1 d D . . . .
C105 C -0.1555(4) 0.2014(4) 0.2752(3) 0.0504(15) Uani 1 1 d . . . . .
H105 H -0.197039 0.181923 0.281033 0.060 Uiso 1 1 calc R U . . .
C106 C -0.0762(4) 0.1475(3) 0.2704(3) 0.0386(12) Uani 1 1 d . . . . .
C107 C -0.0549(4) 0.0596(4) 0.2701(3) 0.0441(13) Uani 1 1 d . . . . .
C108 C -0.0223(4) 0.0534(4) 0.2070(3) 0.0524(15) Uani 1 1 d . . . . .
H10D H -0.064926 0.098673 0.169168 0.079 Uiso 1 1 calc R U . . .
H10E H 0.029322 0.059733 0.205191 0.079 Uiso 1 1 calc R U . . .
H10F H -0.010772 -0.002058 0.206612 0.079 Uiso 1 1 calc R U . . .
C109 C 0.0114(4) -0.0108(4) 0.3289(3) 0.0512(15) Uani 1 1 d . . . . .
H10G H 0.061630 -0.002100 0.328825 0.077 Uiso 1 1 calc R U . . .
H10H H -0.010817 -0.009356 0.368934 0.077 Uiso 1 1 calc R U . . .
H10I H 0.025866 -0.066049 0.326916 0.077 Uiso 1 1 calc R U . . .
C110 C -0.1323(4) 0.0437(4) 0.2722(3) 0.0508(15) Uani 1 1 d . . . . .
H11A H -0.176000 0.088136 0.234735 0.076 Uiso 1 1 calc R U . . .
H11B H -0.116825 -0.012001 0.270516 0.076 Uiso 1 1 calc R U . . .
H11C H -0.153508 0.044692 0.312534 0.076 Uiso 1 1 calc R U . . .
C111 C -0.2714(6) 0.3434(6) 0.2664(6) 0.062(3) Uani 0.682(13) 1 d D U P B 1
C112 C -0.3008(12) 0.2973(12) 0.3251(8) 0.081(4) Uani 0.682(13) 1 d D U P B 1
H11D H -0.295636 0.244448 0.322986 0.121 Uiso 0.682(13) 1 calc R U P B 1
H11E H -0.266043 0.284008 0.365257 0.121 Uiso 0.682(13) 1 calc R U P B 1
H11F H -0.359537 0.333857 0.324850 0.121 Uiso 0.682(13) 1 calc R U P B 1
C113 C -0.3251(8) 0.3645(8) 0.2022(7) 0.085(4) Uani 0.682(13) 1 d D U P B 1
H11G H -0.305519 0.394040 0.165034 0.127 Uiso 0.682(13) 1 calc R U P B 1
H11H H -0.319655 0.311718 0.199796 0.127 Uiso 0.682(13) 1 calc R U P B 1
H11I H -0.384065 0.401167 0.201318 0.127 Uiso 0.682(13) 1 calc R U P B 1
C114 C -0.2809(16) 0.4249(9) 0.2726(11) 0.089(5) Uani 0.682(13) 1 d D U P B 1
H11J H -0.262627 0.456517 0.235628 0.134 Uiso 0.682(13) 1 calc R U P B 1
H11K H -0.339893 0.460204 0.272843 0.134 Uiso 0.682(13) 1 calc R U P B 1
H11L H -0.246399 0.410356 0.313250 0.134 Uiso 0.682(13) 1 calc R U P B 1
C11X C -0.2521(12) 0.3326(14) 0.3010(12) 0.071(6) Uani 0.318(13) 1 d D U P B 2
C12X C -0.321(2) 0.306(3) 0.2963(18) 0.081(9) Uani 0.318(13) 1 d D U P B 2
H12D H -0.300722 0.246139 0.325509 0.122 Uiso 0.318(13) 1 calc R U P B 2
H12E H -0.370949 0.341587 0.308830 0.122 Uiso 0.318(13) 1 calc R U P B 2
H12F H -0.334089 0.312541 0.251402 0.122 Uiso 0.318(13) 1 calc R U P B 2
C13X C -0.2326(14) 0.327(2) 0.3711(14) 0.109(10) Uani 0.318(13) 1 d D U P B 2
H13D H -0.188656 0.344075 0.373377 0.163 Uiso 0.318(13) 1 calc R U P B 2
H13E H -0.283522 0.364385 0.381896 0.163 Uiso 0.318(13) 1 calc R U P B 2
H13F H -0.213475 0.268005 0.402236 0.163 Uiso 0.318(13) 1 calc R U P B 2
C14X C -0.289(3) 0.4259(19) 0.254(2) 0.124(15) Uani 0.318(13) 1 d D U P B 2
H14D H -0.247725 0.447048 0.254788 0.186 Uiso 0.318(13) 1 calc R U P B 2
H14E H -0.302983 0.430688 0.209800 0.186 Uiso 0.318(13) 1 calc R U P B 2
H14F H -0.339843 0.459734 0.267228 0.186 Uiso 0.318(13) 1 calc R U P B 2
C115 C 0.0921(4) 0.2497(3) 0.1418(3) 0.0369(12) Uani 1 1 d . . . . .
C116 C 0.0264(4) 0.3036(3) 0.1622(3) 0.0380(12) Uani 1 1 d . . . . .
C117 C -0.0465(4) 0.3654(3) 0.1169(3) 0.0404(12) Uani 1 1 d . . . . .
H117 H -0.092541 0.399592 0.131763 0.049 Uiso 1 1 calc R U . . .
C118 C -0.0547(4) 0.3793(4) 0.0518(3) 0.0431(13) Uani 1 1 d . . . . .
C119 C 0.0152(4) 0.3267(4) 0.0328(3) 0.0427(13) Uani 1 1 d . . . . .
H119 H 0.011956 0.335408 -0.011919 0.051 Uiso 1 1 calc R U . . .
C120 C 0.0890(4) 0.2627(4) 0.0751(3) 0.0418(13) Uani 1 1 d . . . . .
C121 C -0.1329(4) 0.4469(4) 0.0018(3) 0.0503(15) Uani 1 1 d . . . . .
C122 C -0.2010(5) 0.4976(5) 0.0329(4) 0.072(2) Uani 1 1 d . . . . .
H12G H -0.250382 0.540560 -0.000633 0.108 Uiso 1 1 calc R U . . .
H12H H -0.216593 0.458958 0.066539 0.108 Uiso 1 1 calc R U . . .
H12I H -0.179465 0.525745 0.052504 0.108 Uiso 1 1 calc R U . . .
C123 C -0.1101(5) 0.5086(4) -0.0513(3) 0.0612(18) Uani 1 1 d . . . . .
H12V H -0.160430 0.552300 -0.083602 0.092 Uiso 1 1 calc R U . . .
H12W H -0.087152 0.535746 -0.031610 0.092 Uiso 1 1 calc R U . . .
H12Y H -0.068023 0.477242 -0.072603 0.092 Uiso 1 1 calc R U . . .
C124 C -0.1684(5) 0.4048(5) -0.0292(4) 0.0654(19) Uani 1 1 d . . . . .
H12J H -0.218781 0.448467 -0.061442 0.098 Uiso 1 1 calc R U . . .
H12K H -0.126258 0.373690 -0.050643 0.098 Uiso 1 1 calc R U . . .
H12L H -0.182801 0.365073 0.004557 0.098 Uiso 1 1 calc R U . . .
C125 C 0.1630(4) 0.2087(4) 0.0502(3) 0.0484(14) Uani 1 1 d . . . . .
C126 C 0.2430(4) 0.2123(5) 0.0703(3) 0.0535(15) Uani 1 1 d . . . . .
H12M H 0.289752 0.177501 0.054057 0.080 Uiso 1 1 calc R U . . .
H12N H 0.234149 0.271300 0.051778 0.080 Uiso 1 1 calc R U . . .
H12O H 0.256268 0.190306 0.117887 0.080 Uiso 1 1 calc R U . . .
C127 C 0.1765(4) 0.1158(4) 0.0765(3) 0.0544(16) Uani 1 1 d . . . . .
H12P H 0.224003 0.082022 0.060287 0.082 Uiso 1 1 calc R U . . .
H12Q H 0.188427 0.092128 0.124225 0.082 Uiso 1 1 calc R U . . .
H12R H 0.125812 0.114463 0.061766 0.082 Uiso 1 1 calc R U . . .
C128 C 0.1475(5) 0.2414(5) -0.0247(3) 0.0600(17) Uani 1 1 d . . . . .
H12S H 0.196017 0.205487 -0.038744 0.090 Uiso 1 1 calc R U . . .
H12T H 0.097247 0.239469 -0.039642 0.090 Uiso 1 1 calc R U . . .
H12U H 0.139443 0.300187 -0.043203 0.090 Uiso 1 1 calc R U . . .
O1 O 0.1997(3) -0.0023(2) 0.2634(2) 0.0450(9) Uani 1 1 d . . . . .
O2 O 0.2940(3) 0.0669(2) 0.27347(18) 0.0417(9) Uani 1 1 d . . . . .
O3 O 0.1762(2) 0.1001(2) 0.34970(18) 0.0409(9) Uani 1 1 d . . . . .
O4 O 0.0600(2) 0.7289(2) 0.18326(18) 0.0377(8) Uani 1 1 d . . . . .
O5 O 0.1353(3) 0.6949(2) 0.2992(2) 0.0466(10) Uani 1 1 d . . . . .
O6 O 0.0027(3) 0.8437(2) 0.2586(2) 0.0446(9) Uani 1 1 d . . . . .
O7 O 0.0082(2) 0.6765(2) 0.34122(19) 0.0415(9) Uani 1 1 d . . . . .
O8 O -0.0855(2) 0.7807(2) 0.22163(19) 0.0423(9) Uani 1 1 d . . . . .
O9 O 0.0641(3) 0.1292(2) 0.25893(16) 0.0383(9) Uani 1 1 d . . . . .
O10 O 0.1628(2) 0.1845(2) 0.18604(18) 0.0396(8) Uani 1 1 d . . . . .
Mo1 Mo 0.17989(3) 0.09116(3) 0.26634(2) 0.03610(14) Uani 1 1 d . . . . .
Mo2 Mo 0.02338(3) 0.74758(3) 0.26076(2) 0.03729(14) 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
C1 O2 1.373(6) . ?
C1 C2 1.398(7) . ?
C1 C6 1.399(8) . ?
C2 C3 1.404(8) . ?
C2 C15 1.513(8) . ?
C3 C4 1.369(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(8) . ?
C4 C7 1.530(8) . ?
C5 C6 1.402(8) . ?
C5 H5 0.9500 . ?
C6 C11 1.545(7) . ?
C7 C9 1.514(10) . ?
C7 C8 1.519(9) . ?
C7 C10 1.545(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.524(9) . ?
C11 C13 1.525(9) . ?
C11 C12 1.547(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.532(8) . ?
C15 C30 1.544(7) . ?
C15 H15 1.0000 . ?
C16 O3 1.369(6) . ?
C16 C17 1.402(8) . ?
C16 C21 1.405(8) . ?
C17 C18 1.393(8) . ?
C18 C19 1.379(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(8) . ?
C19 C22 1.537(8) . ?
C20 C21 1.388(8) . ?
C20 H20 0.9500 . ?
C21 C26 1.549(8) . ?
C22 C24 1.531(9) . ?
C22 C25 1.539(9) . ?
C22 C23 1.545(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.531(10) . ?
C26 C29 1.533(8) . ?
C26 C28 1.536(9) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.386(7) . ?
C30 C35 1.390(8) . ?
C31 C32 1.391(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.381(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(7) . ?
C33 C50 1.528(7) . ?
C34 C35 1.399(7) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 O4 1.369(7) . ?
C36 C37 1.409(8) . ?
C36 C41 1.418(8) . ?
C37 C38 1.390(8) . ?
C37 C50 1.525(7) . ?
C38 C39 1.389(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.381(8) . ?
C39 C42 1.528(9) . ?
C40 C41 1.389(8) . ?
C40 H40 0.9500 . ?
C41 C46 1.543(8) . ?
C42 C43 1.507(11) . ?
C42 C44X 1.511(18) . ?
C42 C45 1.513(11) . ?
C42 C45X 1.513(15) . ?
C42 C43X 1.546(14) . ?
C42 C44 1.552(14) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C43X H43D 0.9800 . ?
C43X H43E 0.9800 . ?
C43X H43F 0.9800 . ?
C44X H44D 0.9800 . ?
C44X H44E 0.9800 . ?
C44X H44F 0.9800 . ?
C45X H45D 0.9800 . ?
C45X H45E 0.9800 . ?
C45X H45F 0.9800 . ?
C46 C48 1.535(9) . ?
C46 C49 1.537(8) . ?
C46 C47 1.550(9) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C52 1.532(7) . ?
C50 H50 1.0000 . ?
C51 O5 1.367(7) . ?
C51 C56 1.410(8) . ?
C51 C52 1.411(7) . ?
C52 C53 1.378(8) . ?
C53 C54 1.382(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.422(8) . ?
C54 C57 1.522(9) . ?
C55 C56 1.372(9) . ?
C55 H55 0.9500 . ?
C56 C61 1.538(8) . ?
C57 C60 1.525(9) . ?
C57 C59 1.532(9) . ?
C57 C58 1.532(9) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C63 1.535(10) . ?
C61 C64 1.537(9) . ?
C61 C62 1.540(11) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 O7 1.377(7) . ?
C65 C66 1.405(7) . ?
C65 C70 1.415(8) . ?
C66 C67 1.384(8) . ?
C66 C79 1.527(7) . ?
C67 C68 1.376(8) . ?
C67 H67 0.9500 . ?
C68 C69 1.405(8) . ?
C68 C71 1.535(8) . ?
C69 C70 1.385(8) . ?
C69 H69 0.9500 . ?
C70 C75 1.551(7) . ?
C71 C74 1.531(8) . ?
C71 C73 1.534(9) . ?
C71 C72 1.543(8) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C77 1.530(9) . ?
C75 C76 1.530(8) . ?
C75 C78 1.555(8) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C94 1.519(7) . ?
C79 C81 1.533(8) . ?
C79 H79 1.0000 . ?
C80 O8 1.364(6) . ?
C80 C85 1.408(8) . ?
C80 C81 1.410(7) . ?
C81 C82 1.372(8) . ?
C82 C83 1.384(8) . ?
C82 H82 0.9500 . ?
C83 C84 1.403(8) . ?
C83 C86 1.542(8) . ?
C84 C85 1.404(8) . ?
C84 H84 0.9500 . ?
C85 C90 1.544(7) . ?
C86 C89 1.520(9) . ?
C86 C88 1.535(8) . ?
C86 C87 1.537(9) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C93 1.526(9) . ?
C90 C91 1.531(8) . ?
C90 C92 1.550(8) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C95 1.381(8) . ?
C94 C99 1.396(8) . ?
C95 C96 1.383(7) . ?
C95 H95 0.9500 . ?
C96 C97 1.397(7) . ?
C96 H96 0.9500 . ?
C97 C98 1.375(8) . ?
C97 C100 1.532(7) . ?
C98 C99 1.380(7) . ?
C98 H98 0.9500 . ?
C99 H99 0.9500 . ?
C100 C102 1.523(7) . ?
C100 C116 1.531(7) . ?
C100 H100 1.0000 . ?
C101 O9 1.352(7) . ?
C101 C102 1.415(7) . ?
C101 C106 1.415(7) . ?
C102 C103 1.362(8) . ?
C103 C104 1.394(8) . ?
C103 H103 0.9500 . ?
C104 C105 1.405(8) . ?
C104 C111 1.548(11) . ?
C104 C11X 1.557(17) . ?
C105 C106 1.381(8) . ?
C105 H105 0.9500 . ?
C106 C107 1.537(7) . ?
C107 C109 1.524(9) . ?
C107 C110 1.536(8) . ?
C107 C108 1.545(9) . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
C109 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C109 H10I 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 C112 1.527(14) . ?
C111 C114 1.530(13) . ?
C111 C113 1.551(17) . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?
C11X C12X 1.528(17) . ?
C11X C14X 1.531(17) . ?
C11X C13X 1.56(2) . ?
C12X H12D 0.9800 . ?
C12X H12E 0.9800 . ?
C12X H12F 0.9800 . ?
C13X H13D 0.9800 . ?
C13X H13E 0.9800 . ?
C13X H13F 0.9800 . ?
C14X H14D 0.9800 . ?
C14X H14E 0.9800 . ?
C14X H14F 0.9800 . ?
C115 O10 1.381(7) . ?
C115 C116 1.391(8) . ?
C115 C120 1.415(8) . ?
C116 C117 1.399(8) . ?
C117 C118 1.377(8) . ?
C117 H117 0.9500 . ?
C118 C119 1.403(8) . ?
C118 C121 1.519(9) . ?
C119 C120 1.390(8) . ?
C119 H119 0.9500 . ?
C120 C125 1.532(8) . ?
C121 C124 1.528(9) . ?
C121 C122 1.533(10) . ?
C121 C123 1.535(9) . ?
C122 H12G 0.9800 . ?
C122 H12H 0.9800 . ?
C122 H12I 0.9800 . ?
C123 H12V 0.9800 . ?
C123 H12W 0.9800 . ?
C123 H12Y 0.9800 . ?
C124 H12J 0.9800 . ?
C124 H12K 0.9800 . ?
C124 H12L 0.9800 . ?
C125 C126 1.537(9) . ?
C125 C128 1.541(9) . ?
C125 C127 1.544(9) . ?
C126 H12M 0.9800 . ?
C126 H12N 0.9800 . ?
C126 H12O 0.9800 . ?
C127 H12P 0.9800 . ?
C127 H12Q 0.9800 . ?
C127 H12R 0.9800 . ?
C128 H12S 0.9800 . ?
C128 H12T 0.9800 . ?
C128 H12U 0.9800 . ?
O1 Mo1 1.669(4) . ?
O2 Mo1 1.886(4) . ?
O3 Mo1 1.924(4) . ?
O4 Mo2 1.942(4) . ?
O5 Mo2 1.855(4) . ?
O6 Mo2 1.671(4) . ?
O7 Mo2 1.925(4) . ?
O8 Mo2 1.878(4) . ?
O9 Mo1 1.867(4) . ?
O10 Mo1 1.928(4) . ?

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 C1 C2 117.9(5) . . ?
O2 C1 C6 118.9(5) . . ?
C2 C1 C6 123.2(5) . . ?
C1 C2 C3 117.5(5) . . ?
C1 C2 C15 118.7(5) . . ?
C3 C2 C15 123.7(5) . . ?
C4 C3 C2 122.0(5) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 118.3(5) . . ?
C3 C4 C7 122.3(5) . . ?
C5 C4 C7 119.4(6) . . ?
C4 C5 C6 123.0(6) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C1 C6 C5 115.7(5) . . ?
C1 C6 C11 122.6(5) . . ?
C5 C6 C11 121.6(5) . . ?
C9 C7 C8 109.2(6) . . ?
C9 C7 C4 111.2(6) . . ?
C8 C7 C4 111.7(6) . . ?
C9 C7 C10 107.8(6) . . ?
C8 C7 C10 107.6(7) . . ?
C4 C7 C10 109.2(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C13 107.7(5) . . ?
C14 C11 C6 110.1(5) . . ?
C13 C11 C6 111.6(5) . . ?
C14 C11 C12 109.5(5) . . ?
C13 C11 C12 107.9(5) . . ?
C6 C11 C12 109.9(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C2 C15 C17 109.0(5) . . ?
C2 C15 C30 113.9(4) . . ?
C17 C15 C30 113.8(4) . . ?
C2 C15 H15 106.6 . . ?
C17 C15 H15 106.6 . . ?
C30 C15 H15 106.6 . . ?
O3 C16 C17 120.1(5) . . ?
O3 C16 C21 119.2(5) . . ?
C17 C16 C21 120.6(5) . . ?
C18 C17 C16 118.6(5) . . ?
C18 C17 C15 118.6(5) . . ?
C16 C17 C15 122.8(5) . . ?
C19 C18 C17 122.8(5) . . ?
C19 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C18 C19 C20 116.6(5) . . ?
C18 C19 C22 123.5(5) . . ?
C20 C19 C22 119.9(5) . . ?
C21 C20 C19 123.9(5) . . ?
C21 C20 H20 118.1 . . ?
C19 C20 H20 118.1 . . ?
C20 C21 C16 117.4(5) . . ?
C20 C21 C26 121.2(5) . . ?
C16 C21 C26 121.4(5) . . ?
C24 C22 C19 109.5(5) . . ?
C24 C22 C25 109.3(5) . . ?
C19 C22 C25 110.6(5) . . ?
C24 C22 C23 107.9(5) . . ?
C19 C22 C23 111.4(5) . . ?
C25 C22 C23 108.1(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C29 111.0(6) . . ?
C27 C26 C28 107.0(6) . . ?
C29 C26 C28 107.3(6) . . ?
C27 C26 C21 110.2(5) . . ?
C29 C26 C21 109.8(5) . . ?
C28 C26 C21 111.5(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 117.9(5) . . ?
C31 C30 C15 123.3(5) . . ?
C35 C30 C15 118.8(5) . . ?
C30 C31 C32 120.6(5) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C33 C32 C31 121.5(5) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C32 C33 C34 118.2(5) . . ?
C32 C33 C50 118.2(5) . . ?
C34 C33 C50 123.6(5) . . ?
C33 C34 C35 120.3(5) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C30 C35 C34 121.1(5) . . ?
C30 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
O4 C36 C37 119.8(5) . . ?
O4 C36 C41 120.3(5) . . ?
C37 C36 C41 119.8(5) . . ?
C38 C37 C36 118.8(5) . . ?
C38 C37 C50 118.5(5) . . ?
C36 C37 C50 121.9(5) . . ?
C39 C38 C37 123.1(5) . . ?
C39 C38 H38 118.5 . . ?
C37 C38 H38 118.5 . . ?
C40 C39 C38 116.2(6) . . ?
C40 C39 C42 122.6(5) . . ?
C38 C39 C42 121.2(5) . . ?
C39 C40 C41 124.6(6) . . ?
C39 C40 H40 117.7 . . ?
C41 C40 H40 117.7 . . ?
C40 C41 C36 117.4(5) . . ?
C40 C41 C46 120.4(5) . . ?
C36 C41 C46 122.2(5) . . ?
C43 C42 C45 109.4(11) . . ?
C44X C42 C45X 111.4(17) . . ?
C43 C42 C39 110.3(7) . . ?
C44X C42 C39 109.7(13) . . ?
C45 C42 C39 114.4(7) . . ?
C45X C42 C39 114.1(15) . . ?
C44X C42 C43X 107.8(14) . . ?
C45X C42 C43X 106.5(18) . . ?
C39 C42 C43X 106.9(10) . . ?
C43 C42 C44 108.4(9) . . ?
C45 C42 C44 106.9(10) . . ?
C39 C42 C44 107.3(7) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C43X H43D 109.5 . . ?
C42 C43X H43E 109.5 . . ?
H43D C43X H43E 109.5 . . ?
C42 C43X H43F 109.5 . . ?
H43D C43X H43F 109.5 . . ?
H43E C43X H43F 109.5 . . ?
C42 C44X H44D 109.5 . . ?
C42 C44X H44E 109.5 . . ?
H44D C44X H44E 109.5 . . ?
C42 C44X H44F 109.5 . . ?
H44D C44X H44F 109.5 . . ?
H44E C44X H44F 109.5 . . ?
C42 C45X H45D 109.5 . . ?
C42 C45X H45E 109.5 . . ?
H45D C45X H45E 109.5 . . ?
C42 C45X H45F 109.5 . . ?
H45D C45X H45F 109.5 . . ?
H45E C45X H45F 109.5 . . ?
C48 C46 C49 108.3(5) . . ?
C48 C46 C41 110.0(5) . . ?
C49 C46 C41 111.9(5) . . ?
C48 C46 C47 111.2(5) . . ?
C49 C46 C47 106.0(5) . . ?
C41 C46 C47 109.3(5) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C37 C50 C33 116.8(4) . . ?
C37 C50 C52 103.3(4) . . ?
C33 C50 C52 112.3(4) . . ?
C37 C50 H50 108.0 . . ?
C33 C50 H50 108.0 . . ?
C52 C50 H50 108.0 . . ?
O5 C51 C56 121.6(5) . . ?
O5 C51 C52 117.4(5) . . ?
C56 C51 C52 120.7(5) . . ?
C53 C52 C51 119.3(5) . . ?
C53 C52 C50 122.3(5) . . ?
C51 C52 C50 117.3(5) . . ?
C52 C53 C54 122.2(5) . . ?
C52 C53 H53 118.9 . . ?
C54 C53 H53 118.9 . . ?
C53 C54 C55 116.9(5) . . ?
C53 C54 C57 123.4(5) . . ?
C55 C54 C57 119.7(5) . . ?
C56 C55 C54 123.6(5) . . ?
C56 C55 H55 118.2 . . ?
C54 C55 H55 118.2 . . ?
C55 C56 C51 117.3(5) . . ?
C55 C56 C61 121.9(5) . . ?
C51 C56 C61 120.7(6) . . ?
C54 C57 C60 110.9(5) . . ?
C54 C57 C59 109.5(5) . . ?
C60 C57 C59 110.0(6) . . ?
C54 C57 C58 111.5(5) . . ?
C60 C57 C58 108.1(5) . . ?
C59 C57 C58 106.7(6) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C63 C61 C64 107.2(6) . . ?
C63 C61 C56 110.3(5) . . ?
C64 C61 C56 111.1(6) . . ?
C63 C61 C62 110.6(6) . . ?
C64 C61 C62 108.0(6) . . ?
C56 C61 C62 109.6(6) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O7 C65 C66 119.7(5) . . ?
O7 C65 C70 120.3(5) . . ?
C66 C65 C70 120.0(5) . . ?
C67 C66 C65 119.0(5) . . ?
C67 C66 C79 119.1(5) . . ?
C65 C66 C79 121.5(5) . . ?
C68 C67 C66 123.3(5) . . ?
C68 C67 H67 118.3 . . ?
C66 C67 H67 118.3 . . ?
C67 C68 C69 116.3(5) . . ?
C67 C68 C71 122.2(5) . . ?
C69 C68 C71 121.3(5) . . ?
C70 C69 C68 123.6(5) . . ?
C70 C69 H69 118.2 . . ?
C68 C69 H69 118.2 . . ?
C69 C70 C65 117.7(5) . . ?
C69 C70 C75 120.1(5) . . ?
C65 C70 C75 122.2(5) . . ?
C74 C71 C73 111.0(5) . . ?
C74 C71 C68 111.1(5) . . ?
C73 C71 C68 108.0(5) . . ?
C74 C71 C72 107.2(5) . . ?
C73 C71 C72 108.4(5) . . ?
C68 C71 C72 111.1(5) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C77 C75 C76 107.9(5) . . ?
C77 C75 C70 109.0(5) . . ?
C76 C75 C70 112.3(5) . . ?
C77 C75 C78 110.7(5) . . ?
C76 C75 C78 107.3(5) . . ?
C70 C75 C78 109.6(5) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C94 C79 C66 116.5(4) . . ?
C94 C79 C81 112.5(4) . . ?
C66 C79 C81 103.8(4) . . ?
C94 C79 H79 107.9 . . ?
C66 C79 H79 107.9 . . ?
C81 C79 H79 107.9 . . ?
O8 C80 C85 120.9(5) . . ?
O8 C80 C81 118.0(5) . . ?
C85 C80 C81 121.1(5) . . ?
C82 C81 C80 119.0(5) . . ?
C82 C81 C79 122.8(5) . . ?
C80 C81 C79 117.5(5) . . ?
C81 C82 C83 122.7(5) . . ?
C81 C82 H82 118.6 . . ?
C83 C82 H82 118.6 . . ?
C82 C83 C84 117.4(5) . . ?
C82 C83 C86 120.5(5) . . ?
C84 C83 C86 122.2(5) . . ?
C83 C84 C85 122.9(6) . . ?
C83 C84 H84 118.6 . . ?
C85 C84 H84 118.6 . . ?
C84 C85 C80 116.9(5) . . ?
C84 C85 C90 121.3(5) . . ?
C80 C85 C90 121.7(5) . . ?
C89 C86 C88 108.7(5) . . ?
C89 C86 C87 109.0(6) . . ?
C88 C86 C87 108.9(5) . . ?
C89 C86 C83 112.8(5) . . ?
C88 C86 C83 109.3(5) . . ?
C87 C86 C83 108.1(5) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C86 C89 H89A 109.5 . . ?
C86 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C86 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C93 C90 C91 107.4(5) . . ?
C93 C90 C85 111.8(5) . . ?
C91 C90 C85 111.4(5) . . ?
C93 C90 C92 108.6(5) . . ?
C91 C90 C92 110.1(5) . . ?
C85 C90 C92 107.5(5) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C95 C94 C99 117.4(5) . . ?
C95 C94 C79 117.6(5) . . ?
C99 C94 C79 125.0(5) . . ?
C94 C95 C96 121.9(5) . . ?
C94 C95 H95 119.1 . . ?
C96 C95 H95 119.1 . . ?
C95 C96 C97 120.2(5) . . ?
C95 C96 H96 119.9 . . ?
C97 C96 H96 119.9 . . ?
C98 C97 C96 117.9(5) . . ?
C98 C97 C100 119.9(5) . . ?
C96 C97 C100 122.2(5) . . ?
C97 C98 C99 121.7(5) . . ?
C97 C98 H98 119.2 . . ?
C99 C98 H98 119.2 . . ?
C98 C99 C94 120.7(5) . . ?
C98 C99 H99 119.7 . . ?
C94 C99 H99 119.7 . . ?
C102 C100 C116 105.3(4) . . ?
C102 C100 C97 112.8(4) . . ?
C116 C100 C97 114.3(4) . . ?
C102 C100 H100 108.1 . . ?
C116 C100 H100 108.1 . . ?
C97 C100 H100 108.1 . . ?
O9 C101 C102 117.4(5) . . ?
O9 C101 C106 121.2(5) . . ?
C102 C101 C106 121.4(5) . . ?
C103 C102 C101 118.5(5) . . ?
C103 C102 C100 123.8(5) . . ?
C101 C102 C100 116.6(5) . . ?
C102 C103 C104 122.6(5) . . ?
C102 C103 H103 118.7 . . ?
C104 C103 H103 118.7 . . ?
C103 C104 C105 117.5(6) . . ?
C103 C104 C111 123.3(6) . . ?
C105 C104 C111 118.0(6) . . ?
C103 C104 C11X 116.0(9) . . ?
C105 C104 C11X 123.3(9) . . ?
C106 C105 C104 122.9(6) . . ?
C106 C105 H105 118.5 . . ?
C104 C105 H105 118.5 . . ?
C105 C106 C101 117.0(5) . . ?
C105 C106 C107 122.1(5) . . ?
C101 C106 C107 120.8(5) . . ?
C109 C107 C110 107.8(5) . . ?
C109 C107 C106 110.7(5) . . ?
C110 C107 C106 111.7(5) . . ?
C109 C107 C108 109.5(5) . . ?
C110 C107 C108 106.9(5) . . ?
C106 C107 C108 110.2(5) . . ?
C107 C108 H10D 109.5 . . ?
C107 C108 H10E 109.5 . . ?
H10D C108 H10E 109.5 . . ?
C107 C108 H10F 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C107 C109 H10G 109.5 . . ?
C107 C109 H10H 109.5 . . ?
H10G C109 H10H 109.5 . . ?
C107 C109 H10I 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
C107 C110 H11A 109.5 . . ?
C107 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C107 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C112 C111 C114 106.9(12) . . ?
C112 C111 C104 106.5(11) . . ?
C114 C111 C104 109.9(12) . . ?
C112 C111 C113 110.4(10) . . ?
C114 C111 C113 110.6(11) . . ?
C104 C111 C113 112.3(9) . . ?
C111 C112 H11D 109.5 . . ?
C111 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C111 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C111 C113 H11G 109.5 . . ?
C111 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C111 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C111 C114 H11J 109.5 . . ?
C111 C114 H11K 109.5 . . ?
H11J C114 H11K 109.5 . . ?
C111 C114 H11L 109.5 . . ?
H11J C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
C12X C11X C14X 105(2) . . ?
C12X C11X C13X 110.5(18) . . ?
C14X C11X C13X 109(2) . . ?
C12X C11X C104 109(2) . . ?
C14X C11X C104 105(2) . . ?
C13X C11X C104 117.7(17) . . ?
C11X C12X H12D 109.5 . . ?
C11X C12X H12E 109.5 . . ?
H12D C12X H12E 109.5 . . ?
C11X C12X H12F 109.5 . . ?
H12D C12X H12F 109.5 . . ?
H12E C12X H12F 109.5 . . ?
C11X C13X H13D 109.5 . . ?
C11X C13X H13E 109.5 . . ?
H13D C13X H13E 109.5 . . ?
C11X C13X H13F 109.5 . . ?
H13D C13X H13F 109.5 . . ?
H13E C13X H13F 109.5 . . ?
C11X C14X H14D 109.5 . . ?
C11X C14X H14E 109.5 . . ?
H14D C14X H14E 109.5 . . ?
C11X C14X H14F 109.5 . . ?
H14D C14X H14F 109.5 . . ?
H14E C14X H14F 109.5 . . ?
O10 C115 C116 120.3(5) . . ?
O10 C115 C120 119.1(5) . . ?
C116 C115 C120 120.5(5) . . ?
C115 C116 C117 118.8(5) . . ?
C115 C116 C100 123.4(5) . . ?
C117 C116 C100 117.7(5) . . ?
C118 C117 C116 123.3(5) . . ?
C118 C117 H117 118.4 . . ?
C116 C117 H117 118.4 . . ?
C117 C118 C119 115.8(6) . . ?
C117 C118 C121 124.0(6) . . ?
C119 C118 C121 120.3(5) . . ?
C120 C119 C118 124.3(5) . . ?
C120 C119 H119 117.8 . . ?
C118 C119 H119 117.8 . . ?
C119 C120 C115 117.0(5) . . ?
C119 C120 C125 121.1(5) . . ?
C115 C120 C125 121.9(5) . . ?
C118 C121 C124 109.6(5) . . ?
C118 C121 C122 111.6(5) . . ?
C124 C121 C122 108.4(6) . . ?
C118 C121 C123 109.4(5) . . ?
C124 C121 C123 109.2(5) . . ?
C122 C121 C123 108.7(6) . . ?
C121 C122 H12G 109.5 . . ?
C121 C122 H12H 109.5 . . ?
H12G C122 H12H 109.5 . . ?
C121 C122 H12I 109.5 . . ?
H12G C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?
C121 C123 H12V 109.5 . . ?
C121 C123 H12W 109.5 . . ?
H12V C123 H12W 109.5 . . ?
C121 C123 H12Y 109.5 . . ?
H12V C123 H12Y 109.5 . . ?
H12W C123 H12Y 109.5 . . ?
C121 C124 H12J 109.5 . . ?
C121 C124 H12K 109.5 . . ?
H12J C124 H12K 109.5 . . ?
C121 C124 H12L 109.5 . . ?
H12J C124 H12L 109.5 . . ?
H12K C124 H12L 109.5 . . ?
C120 C125 C126 110.5(5) . . ?
C120 C125 C128 111.8(5) . . ?
C126 C125 C128 106.7(5) . . ?
C120 C125 C127 110.3(5) . . ?
C126 C125 C127 110.5(5) . . ?
C128 C125 C127 107.1(5) . . ?
C125 C126 H12M 109.5 . . ?
C125 C126 H12N 109.5 . . ?
H12M C126 H12N 109.5 . . ?
C125 C126 H12O 109.5 . . ?
H12M C126 H12O 109.5 . . ?
H12N C126 H12O 109.5 . . ?
C125 C127 H12P 109.5 . . ?
C125 C127 H12Q 109.5 . . ?
H12P C127 H12Q 109.5 . . ?
C125 C127 H12R 109.5 . . ?
H12P C127 H12R 109.5 . . ?
H12Q C127 H12R 109.5 . . ?
C125 C128 H12S 109.5 . . ?
C125 C128 H12T 109.5 . . ?
H12S C128 H12T 109.5 . . ?
C125 C128 H12U 109.5 . . ?
H12S C128 H12U 109.5 . . ?
H12T C128 H12U 109.5 . . ?
C1 O2 Mo1 151.4(4) . . ?
C16 O3 Mo1 136.9(4) . . ?
C36 O4 Mo2 132.7(3) . . ?
C51 O5 Mo2 158.7(3) . . ?
C65 O7 Mo2 135.4(3) . . ?
C80 O8 Mo2 156.1(3) . . ?
C101 O9 Mo1 157.2(3) . . ?
C115 O10 Mo1 133.2(3) . . ?
O1 Mo1 O9 94.41(17) . . ?
O1 Mo1 O2 93.09(18) . . ?
O9 Mo1 O2 172.49(15) . . ?
O1 Mo1 O3 118.36(18) . . ?
O9 Mo1 O3 86.20(16) . . ?
O2 Mo1 O3 90.68(16) . . ?
O1 Mo1 O10 118.35(18) . . ?
O9 Mo1 O10 90.11(16) . . ?
O2 Mo1 O10 85.89(16) . . ?
O3 Mo1 O10 123.28(15) . . ?
O6 Mo2 O5 95.87(17) . . ?
O6 Mo2 O8 95.02(18) . . ?
O5 Mo2 O8 169.11(15) . . ?
O6 Mo2 O7 112.77(18) . . ?
O5 Mo2 O7 85.70(17) . . ?
O8 Mo2 O7 90.46(16) . . ?
O6 Mo2 O4 114.33(17) . . ?
O5 Mo2 O4 88.45(17) . . ?
O8 Mo2 O4 86.70(16) . . ?
O7 Mo2 O4 132.88(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C3 -177.7(5) . . . . ?
C6 C1 C2 C3 3.6(8) . . . . ?
O2 C1 C2 C15 4.9(8) . . . . ?
C6 C1 C2 C15 -173.8(5) . . . . ?
C1 C2 C3 C4 1.5(9) . . . . ?
C15 C2 C3 C4 178.8(6) . . . . ?
C2 C3 C4 C5 -4.0(9) . . . . ?
C2 C3 C4 C7 174.8(6) . . . . ?
C3 C4 C5 C6 1.7(9) . . . . ?
C7 C4 C5 C6 -177.2(6) . . . . ?
O2 C1 C6 C5 175.6(5) . . . . ?
C2 C1 C6 C5 -5.7(8) . . . . ?
O2 C1 C6 C11 -4.1(8) . . . . ?
C2 C1 C6 C11 174.7(5) . . . . ?
C4 C5 C6 C1 3.0(9) . . . . ?
C4 C5 C6 C11 -177.3(6) . . . . ?
C3 C4 C7 C9 118.7(7) . . . . ?
C5 C4 C7 C9 -62.5(8) . . . . ?
C3 C4 C7 C8 -3.6(10) . . . . ?
C5 C4 C7 C8 175.2(7) . . . . ?
C3 C4 C7 C10 -122.6(7) . . . . ?
C5 C4 C7 C10 56.3(8) . . . . ?
C1 C6 C11 C14 65.5(7) . . . . ?
C5 C6 C11 C14 -114.2(6) . . . . ?
C1 C6 C11 C13 -175.0(5) . . . . ?
C5 C6 C11 C13 5.4(8) . . . . ?
C1 C6 C11 C12 -55.3(7) . . . . ?
C5 C6 C11 C12 125.1(6) . . . . ?
C1 C2 C15 C17 72.6(6) . . . . ?
C3 C2 C15 C17 -104.6(6) . . . . ?
C1 C2 C15 C30 -159.1(5) . . . . ?
C3 C2 C15 C30 23.7(8) . . . . ?
O3 C16 C17 C18 -180.0(5) . . . . ?
C21 C16 C17 C18 2.9(8) . . . . ?
O3 C16 C17 C15 -1.2(8) . . . . ?
C21 C16 C17 C15 -178.2(5) . . . . ?
C2 C15 C17 C18 73.4(6) . . . . ?
C30 C15 C17 C18 -54.9(7) . . . . ?
C2 C15 C17 C16 -105.5(6) . . . . ?
C30 C15 C17 C16 126.3(6) . . . . ?
C16 C17 C18 C19 -4.0(8) . . . . ?
C15 C17 C18 C19 177.1(5) . . . . ?
C17 C18 C19 C20 2.4(8) . . . . ?
C17 C18 C19 C22 -175.7(5) . . . . ?
C18 C19 C20 C21 0.3(9) . . . . ?
C22 C19 C20 C21 178.4(6) . . . . ?
C19 C20 C21 C16 -1.2(9) . . . . ?
C19 C20 C21 C26 -179.5(6) . . . . ?
O3 C16 C21 C20 -177.6(5) . . . . ?
C17 C16 C21 C20 -0.5(9) . . . . ?
O3 C16 C21 C26 0.8(8) . . . . ?
C17 C16 C21 C26 177.9(6) . . . . ?
C18 C19 C22 C24 122.3(6) . . . . ?
C20 C19 C22 C24 -55.7(7) . . . . ?
C18 C19 C22 C25 -117.2(6) . . . . ?
C20 C19 C22 C25 64.7(7) . . . . ?
C18 C19 C22 C23 3.0(8) . . . . ?
C20 C19 C22 C23 -175.0(6) . . . . ?
C20 C21 C26 C27 120.3(6) . . . . ?
C16 C21 C26 C27 -58.0(7) . . . . ?
C20 C21 C26 C29 -117.2(7) . . . . ?
C16 C21 C26 C29 64.5(8) . . . . ?
C20 C21 C26 C28 1.6(9) . . . . ?
C16 C21 C26 C28 -176.7(6) . . . . ?
C2 C15 C30 C31 -135.3(6) . . . . ?
C17 C15 C30 C31 -9.6(8) . . . . ?
C2 C15 C30 C35 47.9(7) . . . . ?
C17 C15 C30 C35 173.6(5) . . . . ?
C35 C30 C31 C32 -5.3(8) . . . . ?
C15 C30 C31 C32 177.9(5) . . . . ?
C30 C31 C32 C33 -0.1(9) . . . . ?
C31 C32 C33 C34 4.8(9) . . . . ?
C31 C32 C33 C50 -175.9(5) . . . . ?
C32 C33 C34 C35 -4.0(8) . . . . ?
C50 C33 C34 C35 176.6(5) . . . . ?
C31 C30 C35 C34 6.0(8) . . . . ?
C15 C30 C35 C34 -177.0(5) . . . . ?
C33 C34 C35 C30 -1.4(9) . . . . ?
O4 C36 C37 C38 -179.5(5) . . . . ?
C41 C36 C37 C38 3.4(8) . . . . ?
O4 C36 C37 C50 -10.0(7) . . . . ?
C41 C36 C37 C50 172.8(5) . . . . ?
C36 C37 C38 C39 -1.4(8) . . . . ?
C50 C37 C38 C39 -171.3(5) . . . . ?
C37 C38 C39 C40 -0.6(8) . . . . ?
C37 C38 C39 C42 176.6(5) . . . . ?
C38 C39 C40 C41 0.8(9) . . . . ?
C42 C39 C40 C41 -176.3(6) . . . . ?
C39 C40 C41 C36 1.0(9) . . . . ?
C39 C40 C41 C46 -179.8(6) . . . . ?
O4 C36 C41 C40 179.7(5) . . . . ?
C37 C36 C41 C40 -3.1(8) . . . . ?
O4 C36 C41 C46 0.6(8) . . . . ?
C37 C36 C41 C46 177.7(5) . . . . ?
C40 C39 C42 C43 -127.1(10) . . . . ?
C38 C39 C42 C43 55.9(11) . . . . ?
C40 C39 C42 C44X 66.5(16) . . . . ?
C38 C39 C42 C44X -110.5(16) . . . . ?
C40 C39 C42 C45 -3.3(13) . . . . ?
C38 C39 C42 C45 179.7(11) . . . . ?
C40 C39 C42 C45X -168(2) . . . . ?
C38 C39 C42 C45X 15(2) . . . . ?
C40 C39 C42 C43X -50.1(14) . . . . ?
C38 C39 C42 C43X 132.8(13) . . . . ?
C40 C39 C42 C44 115.0(9) . . . . ?
C38 C39 C42 C44 -62.0(9) . . . . ?
C40 C41 C46 C48 122.6(6) . . . . ?
C36 C41 C46 C48 -58.2(7) . . . . ?
C40 C41 C46 C49 2.2(8) . . . . ?
C36 C41 C46 C49 -178.7(6) . . . . ?
C40 C41 C46 C47 -115.0(6) . . . . ?
C36 C41 C46 C47 64.2(7) . . . . ?
C38 C37 C50 C33 -57.2(7) . . . . ?
C36 C37 C50 C33 133.3(5) . . . . ?
C38 C37 C50 C52 66.6(6) . . . . ?
C36 C37 C50 C52 -102.9(6) . . . . ?
C32 C33 C50 C37 174.6(5) . . . . ?
C34 C33 C50 C37 -6.1(8) . . . . ?
C32 C33 C50 C52 55.4(7) . . . . ?
C34 C33 C50 C52 -125.2(6) . . . . ?
O5 C51 C52 C53 177.6(5) . . . . ?
C56 C51 C52 C53 3.3(8) . . . . ?
O5 C51 C52 C50 9.2(7) . . . . ?
C56 C51 C52 C50 -165.0(5) . . . . ?
C37 C50 C52 C53 -95.7(6) . . . . ?
C33 C50 C52 C53 31.0(7) . . . . ?
C37 C50 C52 C51 72.3(6) . . . . ?
C33 C50 C52 C51 -161.0(5) . . . . ?
C51 C52 C53 C54 -1.3(9) . . . . ?
C50 C52 C53 C54 166.5(5) . . . . ?
C52 C53 C54 C55 -0.8(9) . . . . ?
C52 C53 C54 C57 -178.2(5) . . . . ?
C53 C54 C55 C56 1.0(9) . . . . ?
C57 C54 C55 C56 178.4(6) . . . . ?
C54 C55 C56 C51 1.0(9) . . . . ?
C54 C55 C56 C61 -176.0(6) . . . . ?
O5 C51 C56 C55 -177.2(5) . . . . ?
C52 C51 C56 C55 -3.2(9) . . . . ?
O5 C51 C56 C61 -0.1(9) . . . . ?
C52 C51 C56 C61 173.9(6) . . . . ?
C53 C54 C57 C60 126.0(6) . . . . ?
C55 C54 C57 C60 -51.2(8) . . . . ?
C53 C54 C57 C59 -112.4(7) . . . . ?
C55 C54 C57 C59 70.4(8) . . . . ?
C53 C54 C57 C58 5.5(8) . . . . ?
C55 C54 C57 C58 -171.8(6) . . . . ?
C55 C56 C61 C63 -119.4(7) . . . . ?
C51 C56 C61 C63 63.7(8) . . . . ?
C55 C56 C61 C64 -0.7(10) . . . . ?
C51 C56 C61 C64 -177.6(6) . . . . ?
C55 C56 C61 C62 118.6(7) . . . . ?
C51 C56 C61 C62 -58.3(8) . . . . ?
O7 C65 C66 C67 179.1(5) . . . . ?
C70 C65 C66 C67 1.3(8) . . . . ?
O7 C65 C66 C79 -8.0(8) . . . . ?
C70 C65 C66 C79 174.2(5) . . . . ?
C65 C66 C67 C68 -1.8(9) . . . . ?
C79 C66 C67 C68 -174.8(5) . . . . ?
C66 C67 C68 C69 0.9(9) . . . . ?
C66 C67 C68 C71 176.7(5) . . . . ?
C67 C68 C69 C70 0.5(9) . . . . ?
C71 C68 C69 C70 -175.4(5) . . . . ?
C68 C69 C70 C65 -0.9(9) . . . . ?
C68 C69 C70 C75 -179.3(5) . . . . ?
O7 C65 C70 C69 -177.9(5) . . . . ?
C66 C65 C70 C69 0.0(8) . . . . ?
O7 C65 C70 C75 0.5(8) . . . . ?
C66 C65 C70 C75 178.3(5) . . . . ?
C67 C68 C71 C74 150.5(6) . . . . ?
C69 C68 C71 C74 -33.8(8) . . . . ?
C67 C68 C71 C73 -87.5(6) . . . . ?
C69 C68 C71 C73 88.2(6) . . . . ?
C67 C68 C71 C72 31.3(8) . . . . ?
C69 C68 C71 C72 -153.1(6) . . . . ?
C69 C70 C75 C77 118.3(6) . . . . ?
C65 C70 C75 C77 -60.1(7) . . . . ?
C69 C70 C75 C76 -1.3(8) . . . . ?
C65 C70 C75 C76 -179.6(5) . . . . ?
C69 C70 C75 C78 -120.4(6) . . . . ?
C65 C70 C75 C78 61.3(7) . . . . ?
C67 C66 C79 C94 -55.1(7) . . . . ?
C65 C66 C79 C94 132.0(6) . . . . ?
C67 C66 C79 C81 69.2(6) . . . . ?
C65 C66 C79 C81 -103.7(6) . . . . ?
O8 C80 C81 C82 178.6(5) . . . . ?
C85 C80 C81 C82 1.6(8) . . . . ?
O8 C80 C81 C79 7.8(7) . . . . ?
C85 C80 C81 C79 -169.2(5) . . . . ?
C94 C79 C81 C82 32.7(7) . . . . ?
C66 C79 C81 C82 -94.1(6) . . . . ?
C94 C79 C81 C80 -156.9(5) . . . . ?
C66 C79 C81 C80 76.3(6) . . . . ?
C80 C81 C82 C83 -2.7(8) . . . . ?
C79 C81 C82 C83 167.6(5) . . . . ?
C81 C82 C83 C84 2.2(9) . . . . ?
C81 C82 C83 C86 -176.1(5) . . . . ?
C82 C83 C84 C85 -0.7(8) . . . . ?
C86 C83 C84 C85 177.6(5) . . . . ?
C83 C84 C85 C80 -0.2(8) . . . . ?
C83 C84 C85 C90 -177.2(5) . . . . ?
O8 C80 C85 C84 -177.1(5) . . . . ?
C81 C80 C85 C84 -0.2(8) . . . . ?
O8 C80 C85 C90 -0.1(8) . . . . ?
C81 C80 C85 C90 176.7(5) . . . . ?
C82 C83 C86 C89 -174.2(6) . . . . ?
C84 C83 C86 C89 7.5(8) . . . . ?
C82 C83 C86 C88 -53.2(7) . . . . ?
C84 C83 C86 C88 128.5(6) . . . . ?
C82 C83 C86 C87 65.2(7) . . . . ?
C84 C83 C86 C87 -113.0(6) . . . . ?
C84 C85 C90 C93 -6.4(8) . . . . ?
C80 C85 C90 C93 176.8(5) . . . . ?
C84 C85 C90 C91 -126.5(6) . . . . ?
C80 C85 C90 C91 56.7(7) . . . . ?
C84 C85 C90 C92 112.7(6) . . . . ?
C80 C85 C90 C92 -64.1(7) . . . . ?
C66 C79 C94 C95 176.0(5) . . . . ?
C81 C79 C94 C95 56.3(7) . . . . ?
C66 C79 C94 C99 -6.6(8) . . . . ?
C81 C79 C94 C99 -126.3(6) . . . . ?
C99 C94 C95 C96 5.2(9) . . . . ?
C79 C94 C95 C96 -177.3(6) . . . . ?
C94 C95 C96 C97 -0.9(9) . . . . ?
C95 C96 C97 C98 -4.0(9) . . . . ?
C95 C96 C97 C100 176.5(6) . . . . ?
C96 C97 C98 C99 4.6(9) . . . . ?
C100 C97 C98 C99 -176.0(5) . . . . ?
C97 C98 C99 C94 -0.2(9) . . . . ?
C95 C94 C99 C98 -4.6(9) . . . . ?
C79 C94 C99 C98 178.1(6) . . . . ?
C98 C97 C100 C102 51.1(7) . . . . ?
C96 C97 C100 C102 -129.4(6) . . . . ?
C98 C97 C100 C116 171.4(5) . . . . ?
C96 C97 C100 C116 -9.1(8) . . . . ?
O9 C101 C102 C103 -178.0(5) . . . . ?
C106 C101 C102 C103 1.7(8) . . . . ?
O9 C101 C102 C100 13.0(7) . . . . ?
C106 C101 C102 C100 -167.2(5) . . . . ?
C116 C100 C102 C103 -101.1(6) . . . . ?
C97 C100 C102 C103 24.2(8) . . . . ?
C116 C100 C102 C101 67.2(6) . . . . ?
C97 C100 C102 C101 -167.5(5) . . . . ?
C101 C102 C103 C104 0.5(9) . . . . ?
C100 C102 C103 C104 168.6(6) . . . . ?
C102 C103 C104 C105 -2.2(10) . . . . ?
C102 C103 C104 C111 -169.7(8) . . . . ?
C102 C103 C104 C11X 158.4(12) . . . . ?
C103 C104 C105 C106 1.9(11) . . . . ?
C111 C104 C105 C106 170.0(8) . . . . ?
C11X C104 C105 C106 -157.2(13) . . . . ?
C104 C105 C106 C101 0.2(10) . . . . ?
C104 C105 C106 C107 -176.3(6) . . . . ?
O9 C101 C106 C105 177.7(5) . . . . ?
C102 C101 C106 C105 -2.0(8) . . . . ?
O9 C101 C106 C107 -5.8(8) . . . . ?
C102 C101 C106 C107 174.5(5) . . . . ?
C105 C106 C107 C109 -117.1(6) . . . . ?
C101 C106 C107 C109 66.5(7) . . . . ?
C105 C106 C107 C110 2.9(8) . . . . ?
C101 C106 C107 C110 -173.4(5) . . . . ?
C105 C106 C107 C108 121.6(6) . . . . ?
C101 C106 C107 C108 -54.8(7) . . . . ?
C103 C104 C111 C112 -135.6(10) . . . . ?
C105 C104 C111 C112 57.0(12) . . . . ?
C103 C104 C111 C114 -20.1(15) . . . . ?
C105 C104 C111 C114 172.5(11) . . . . ?
C103 C104 C111 C113 103.4(10) . . . . ?
C105 C104 C111 C113 -64.0(11) . . . . ?
C103 C104 C11X C12X 168.6(17) . . . . ?
C105 C104 C11X C12X -32(2) . . . . ?
C103 C104 C11X C14X 56(2) . . . . ?
C105 C104 C11X C14X -144(2) . . . . ?
C103 C104 C11X C13X -65(2) . . . . ?
C105 C104 C11X C13X 94.4(19) . . . . ?
O10 C115 C116 C117 -176.0(5) . . . . ?
C120 C115 C116 C117 6.4(8) . . . . ?
O10 C115 C116 C100 -0.4(7) . . . . ?
C120 C115 C116 C100 -178.1(5) . . . . ?
C102 C100 C116 C115 -108.4(6) . . . . ?
C97 C100 C116 C115 127.2(5) . . . . ?
C102 C100 C116 C117 67.2(6) . . . . ?
C97 C100 C116 C117 -57.2(6) . . . . ?
C115 C116 C117 C118 -4.0(8) . . . . ?
C100 C116 C117 C118 -179.8(5) . . . . ?
C116 C117 C118 C119 0.2(8) . . . . ?
C116 C117 C118 C121 -179.2(5) . . . . ?
C117 C118 C119 C120 1.3(8) . . . . ?
C121 C118 C119 C120 -179.3(5) . . . . ?
C118 C119 C120 C115 1.1(8) . . . . ?
C118 C119 C120 C125 -179.2(5) . . . . ?
O10 C115 C120 C119 177.4(5) . . . . ?
C116 C115 C120 C119 -4.9(8) . . . . ?
O10 C115 C120 C125 -2.3(8) . . . . ?
C116 C115 C120 C125 175.3(5) . . . . ?
C117 C118 C121 C124 -120.0(6) . . . . ?
C119 C118 C121 C124 60.6(7) . . . . ?
C117 C118 C121 C122 0.1(9) . . . . ?
C119 C118 C121 C122 -179.3(6) . . . . ?
C117 C118 C121 C123 120.4(6) . . . . ?
C119 C118 C121 C123 -59.0(7) . . . . ?
C119 C120 C125 C126 124.9(6) . . . . ?
C115 C120 C125 C126 -55.4(7) . . . . ?
C119 C120 C125 C128 6.3(8) . . . . ?
C115 C120 C125 C128 -174.0(5) . . . . ?
C119 C120 C125 C127 -112.6(6) . . . . ?
C115 C120 C125 C127 67.1(7) . . . . ?
C2 C1 O2 Mo1 35.2(10) . . . . ?
C6 C1 O2 Mo1 -146.0(6) . . . . ?
C17 C16 O3 Mo1 49.5(7) . . . . ?
C21 C16 O3 Mo1 -133.3(5) . . . . ?
C37 C36 O4 Mo2 64.5(6) . . . . ?
C41 C36 O4 Mo2 -118.4(5) . . . . ?
C56 C51 O5 Mo2 -160.5(8) . . . . ?
C52 C51 O5 Mo2 25.3(13) . . . . ?
C66 C65 O7 Mo2 57.4(7) . . . . ?
C70 C65 O7 Mo2 -124.7(5) . . . . ?
C85 C80 O8 Mo2 -165.3(6) . . . . ?
C81 C80 O8 Mo2 17.8(12) . . . . ?
C102 C101 O9 Mo1 25.0(12) . . . . ?
C106 C101 O9 Mo1 -154.7(6) . . . . ?
C116 C115 O10 Mo1 55.2(6) . . . . ?
C120 C115 O10 Mo1 -127.1(5) . . . . ?
C101 O9 Mo1 O1 164.2(9) . . . . ?
C101 O9 Mo1 O3 46.0(9) . . . . ?
C101 O9 Mo1 O10 -77.3(9) . . . . ?
C1 O2 Mo1 O1 158.4(7) . . . . ?
C1 O2 Mo1 O3 -83.2(7) . . . . ?
C1 O2 Mo1 O10 40.2(7) . . . . ?
C51 O5 Mo2 O6 170.7(10) . . . . ?
C51 O5 Mo2 O8 -11.4(17) . . . . ?
C51 O5 Mo2 O7 58.2(10) . . . . ?
C51 O5 Mo2 O4 -75.0(10) . . . . ?
C80 O8 Mo2 O6 178.6(9) . . . . ?
C80 O8 Mo2 O5 0.8(15) . . . . ?
C80 O8 Mo2 O7 -68.4(9) . . . . ?
C80 O8 Mo2 O4 64.5(9) . . . . ?

_refine_diff_density_max         3.707
_refine_diff_density_min         -1.221
_refine_diff_density_rms         0.138


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
####################################################################### 
# 
# 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_3dot2MeCN
_database_code_depnum_ccdc_archive 'CCDC 1861430'
_audit_update_record             
;
2018-08-10 deposited with the CCDC.
2018-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H110 Li2 Mo2 N2 O10, 2(C2 H3 N)'
_chemical_formula_sum            'C76 H116 Li2 Mo2 N4 O10'
_chemical_formula_weight         1451.48

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

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

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

_cell_length_a                   18.8177(14)
_cell_length_b                   19.7659(15)
_cell_length_c                   10.7727(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4006.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8015
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      29.55

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_F_000             1540
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.367
_shelx_estimated_absorpt_T_min   0.861
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_process_details   'SADABS v2014/5, Sheldrick, G.M., (2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  
'Bruker APEX 2 CCD area detector diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45268
_diffrn_reflns_av_unetI/netI     0.0911
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.890
_diffrn_reflns_theta_max         29.657
_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             11273
_reflns_number_gt                8820
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    1.000

_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 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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_abs_structure_details 
; 
 Flack x determined using 3126 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.018(18)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         11273
_refine_ls_number_parameters     464
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1022
_refine_ls_wR_factor_gt          0.0919
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.000
_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 0.53396(2) 0.44221(2) 0.42751(3) 0.01823(9) Uani 1 1 d . . . . .
O1 O 0.62413(15) 0.41024(15) 0.4976(3) 0.0210(6) Uani 1 1 d . . . . .
O2 O 0.49604(16) 0.35236(14) 0.4894(3) 0.0214(7) Uani 1 1 d . . . . .
O3 O 0.54434(16) 0.43071(14) 0.2750(3) 0.0253(7) Uani 1 1 d . . . . .
O4 O 0.56413(15) 0.53361(13) 0.4689(3) 0.0205(6) Uani 1 1 d . . . . .
C1 C 0.6661(2) 0.41830(19) 0.5979(4) 0.0211(9) Uani 1 1 d . . . . .
C2 C 0.7392(2) 0.43072(18) 0.5837(4) 0.0218(8) Uani 1 1 d . . . . .
C3 C 0.7805(2) 0.4331(2) 0.6912(4) 0.0244(10) Uani 1 1 d . . . . .
H3 H 0.830085 0.441117 0.683039 0.029 Uiso 1 1 calc R U . . .
C4 C 0.7528(2) 0.4242(2) 0.8091(4) 0.0265(10) Uani 1 1 d . . . . .
C5 C 0.6800(2) 0.4125(2) 0.8197(4) 0.0235(9) Uani 1 1 d . . . . .
H5 H 0.659885 0.406522 0.899846 0.028 Uiso 1 1 calc R U . . .
C6 C 0.6363(2) 0.4093(2) 0.7162(4) 0.0202(9) Uani 1 1 d . . . . .
C7 C 0.7734(2) 0.4393(3) 0.4550(4) 0.0253(9) Uani 1 1 d . . . . .
C8 C 0.7615(3) 0.3747(3) 0.3785(5) 0.0386(13) Uani 1 1 d . . . . .
H8A H 0.780885 0.381059 0.294835 0.058 Uiso 1 1 calc R U . . .
H8B H 0.710523 0.365209 0.373042 0.058 Uiso 1 1 calc R U . . .
H8C H 0.785672 0.336646 0.418763 0.058 Uiso 1 1 calc R U . . .
C9 C 0.7408(3) 0.5002(3) 0.3895(5) 0.0341(12) Uani 1 1 d . . . . .
H9A H 0.748440 0.540898 0.439746 0.051 Uiso 1 1 calc R U . . .
H9B H 0.689726 0.492835 0.378324 0.051 Uiso 1 1 calc R U . . .
H9C H 0.763393 0.506085 0.308194 0.051 Uiso 1 1 calc R U . . .
C10 C 0.8536(2) 0.4516(3) 0.4625(5) 0.0385(12) Uani 1 1 d . . . . .
H10A H 0.862933 0.490985 0.515256 0.058 Uiso 1 1 calc R U . . .
H10B H 0.872342 0.459939 0.379045 0.058 Uiso 1 1 calc R U . . .
H10C H 0.876850 0.411665 0.498046 0.058 Uiso 1 1 calc R U . . .
C11 C 0.7999(2) 0.4238(2) 0.9260(5) 0.0332(10) Uani 1 1 d . . . . .
C12 C 0.8073(4) 0.3508(3) 0.9704(6) 0.0592(18) Uani 1 1 d . . . . .
H12A H 0.830829 0.323853 0.905945 0.089 Uiso 1 1 calc R U . . .
H12B H 0.760109 0.331947 0.987108 0.089 Uiso 1 1 calc R U . . .
H12C H 0.835811 0.349667 1.046478 0.089 Uiso 1 1 calc R U . . .
C13 C 0.7658(3) 0.4658(3) 1.0289(5) 0.0514(16) Uani 1 1 d . . . . .
H13A H 0.720449 0.445299 1.053075 0.077 Uiso 1 1 calc R U . . .
H13B H 0.757446 0.511943 0.998857 0.077 Uiso 1 1 calc R U . . .
H13C H 0.797606 0.467212 1.100893 0.077 Uiso 1 1 calc R U . . .
C14 C 0.8734(3) 0.4537(3) 0.9001(5) 0.0501(15) Uani 1 1 d . . . . .
H14A H 0.901470 0.453652 0.976758 0.075 Uiso 1 1 calc R U . . .
H14B H 0.868244 0.500273 0.870069 0.075 Uiso 1 1 calc R U . . .
H14C H 0.897575 0.426444 0.837009 0.075 Uiso 1 1 calc R U . . .
C15 C 0.5566(2) 0.39312(19) 0.7273(4) 0.0204(9) Uani 1 1 d . . . . .
H15 H 0.530879 0.422809 0.667010 0.024 Uiso 1 1 calc R U . . .
C16 C 0.5259(3) 0.4074(2) 0.8562(4) 0.0287(10) Uani 1 1 d . . . . .
H16A H 0.474382 0.400122 0.854931 0.043 Uiso 1 1 calc R U . . .
H16B H 0.535922 0.454392 0.879376 0.043 Uiso 1 1 calc R U . . .
H16C H 0.547718 0.376858 0.916871 0.043 Uiso 1 1 calc R U . . .
C17 C 0.5248(2) 0.30339(18) 0.5643(4) 0.0208(8) Uani 1 1 d . . . . .
C18 C 0.5453(2) 0.31982(19) 0.6858(4) 0.0203(9) Uani 1 1 d . . . . .
C19 C 0.5585(2) 0.2675(2) 0.7695(4) 0.0251(10) Uani 1 1 d . . . . .
H19 H 0.571489 0.278651 0.852249 0.030 Uiso 1 1 calc R U . . .
C20 C 0.5532(2) 0.1999(2) 0.7367(5) 0.0282(11) Uani 1 1 d . . . . .
C21 C 0.5403(3) 0.1861(2) 0.6121(4) 0.0269(10) Uani 1 1 d . . . . .
H21 H 0.539877 0.140096 0.586676 0.032 Uiso 1 1 calc R U . . .
C22 C 0.5280(2) 0.2350(2) 0.5224(4) 0.0235(9) Uani 1 1 d . . . . .
C23 C 0.5622(3) 0.1431(2) 0.8324(5) 0.0398(13) Uani 1 1 d D U . . .
C24 C 0.5745(8) 0.1659(4) 0.9592(7) 0.081(4) Uani 0.765(11) 1 d D U P A 1
H24A H 0.535817 0.195986 0.984823 0.121 Uiso 0.765(11) 1 calc R U P A 1
H24B H 0.576233 0.126639 1.014732 0.121 Uiso 0.765(11) 1 calc R U P A 1
H24C H 0.619765 0.190327 0.963439 0.121 Uiso 0.765(11) 1 calc R U P A 1
C25 C 0.6218(4) 0.0959(4) 0.7893(8) 0.054(3) Uani 0.765(11) 1 d D U P A 1
H25A H 0.612514 0.081269 0.703918 0.081 Uiso 0.765(11) 1 calc R U P A 1
H25B H 0.667337 0.119971 0.792545 0.081 Uiso 0.765(11) 1 calc R U P A 1
H25C H 0.623805 0.056284 0.843838 0.081 Uiso 0.765(11) 1 calc R U P A 1
C26 C 0.4935(5) 0.1011(5) 0.8259(10) 0.075(3) Uani 0.765(11) 1 d D U P A 1
H26A H 0.485714 0.086006 0.740294 0.112 Uiso 0.765(11) 1 calc R U P A 1
H26B H 0.497899 0.061568 0.880312 0.112 Uiso 0.765(11) 1 calc R U P A 1
H26C H 0.453278 0.128853 0.852889 0.112 Uiso 0.765(11) 1 calc R U P A 1
C24X C 0.6360(12) 0.1493(14) 0.898(3) 0.074(10) Uani 0.235(11) 1 d D U P A 2
H24D H 0.643790 0.196314 0.922971 0.111 Uiso 0.235(11) 1 calc R U P A 2
H24E H 0.636903 0.119966 0.970929 0.111 Uiso 0.235(11) 1 calc R U P A 2
H24F H 0.673490 0.135451 0.839868 0.111 Uiso 0.235(11) 1 calc R U P A 2
C25X C 0.549(2) 0.0750(9) 0.794(3) 0.090(12) Uani 0.235(11) 1 d D U P A 2
H25D H 0.556337 0.044162 0.863540 0.136 Uiso 0.235(11) 1 calc R U P A 2
H25E H 0.499236 0.071159 0.765224 0.136 Uiso 0.235(11) 1 calc R U P A 2
H25F H 0.580740 0.063040 0.725512 0.136 Uiso 0.235(11) 1 calc R U P A 2
C26X C 0.5146(19) 0.1625(17) 0.946(3) 0.090(11) Uani 0.235(11) 1 d D U P A 2
H26D H 0.524689 0.209152 0.971367 0.135 Uiso 0.235(11) 1 calc R U P A 2
H26E H 0.464351 0.158470 0.923282 0.135 Uiso 0.235(11) 1 calc R U P A 2
H26F H 0.524817 0.131867 1.015641 0.135 Uiso 0.235(11) 1 calc R U P A 2
C27 C 0.5228(3) 0.2165(2) 0.3848(4) 0.0285(11) Uani 1 1 d . . . . .
C28 C 0.5805(3) 0.2548(2) 0.3123(5) 0.0406(13) Uani 1 1 d . . . . .
H28A H 0.627084 0.245601 0.349533 0.061 Uiso 1 1 calc R U . . .
H28B H 0.570839 0.303441 0.315579 0.061 Uiso 1 1 calc R U . . .
H28C H 0.580513 0.239631 0.225716 0.061 Uiso 1 1 calc R U . . .
C29 C 0.4499(3) 0.2325(3) 0.3298(5) 0.0418(14) Uani 1 1 d . . . . .
H29A H 0.448858 0.218673 0.242477 0.063 Uiso 1 1 calc R U . . .
H29B H 0.440970 0.281262 0.335699 0.063 Uiso 1 1 calc R U . . .
H29C H 0.413209 0.207937 0.375904 0.063 Uiso 1 1 calc R U . . .
C30 C 0.5365(3) 0.1401(2) 0.3631(5) 0.0409(12) Uani 1 1 d . . . . .
H30A H 0.582980 0.127807 0.397284 0.061 Uiso 1 1 calc R U . . .
H30B H 0.535742 0.130561 0.273856 0.061 Uiso 1 1 calc R U . . .
H30C H 0.499354 0.113614 0.404475 0.061 Uiso 1 1 calc R U . . .
Li1 Li 0.6023(4) 0.6189(4) 0.5265(7) 0.0281(17) Uani 1 1 d . . . . .
N1 N 0.6832(2) 0.66777(19) 0.4382(4) 0.0354(9) Uani 1 1 d . . . . .
C31 C 0.7223(3) 0.7041(2) 0.3962(4) 0.0302(11) Uani 1 1 d . . . . .
C32 C 0.7719(3) 0.7523(3) 0.3406(5) 0.0429(14) Uani 1 1 d . . . . .
H32A H 0.781397 0.739199 0.254469 0.064 Uiso 1 1 calc R U . . .
H32B H 0.816442 0.752164 0.387717 0.064 Uiso 1 1 calc R U . . .
H32C H 0.751069 0.797697 0.342454 0.064 Uiso 1 1 calc R U . . .
O5 O 0.62791(17) 0.63307(16) 0.6988(3) 0.0297(8) Uani 1 1 d . . . . .
C33 C 0.6797(3) 0.5896(2) 0.7558(5) 0.0370(13) Uani 1 1 d . . . . .
H33A H 0.688135 0.548925 0.704356 0.044 Uiso 1 1 calc R U . . .
H33B H 0.663821 0.575226 0.839321 0.044 Uiso 1 1 calc R U . . .
C34 C 0.7463(3) 0.6322(3) 0.7645(6) 0.0489(15) Uani 1 1 d . . . . .
H34A H 0.776765 0.625600 0.690559 0.059 Uiso 1 1 calc R U . . .
H34B H 0.773913 0.620610 0.839770 0.059 Uiso 1 1 calc R U . . .
C35 C 0.7188(3) 0.7050(3) 0.7711(6) 0.0441(14) Uani 1 1 d . . . . .
H35A H 0.728252 0.724921 0.853789 0.053 Uiso 1 1 calc R U . . .
H35B H 0.741775 0.733500 0.707047 0.053 Uiso 1 1 calc R U . . .
C36 C 0.6406(3) 0.6998(2) 0.7481(5) 0.0387(13) Uani 1 1 d . . . . .
H36A H 0.613989 0.706366 0.826422 0.046 Uiso 1 1 calc R U . . .
H36B H 0.625263 0.734760 0.687938 0.046 Uiso 1 1 calc R U . . .
N2 N 0.3022(4) 0.3322(3) 0.0863(6) 0.096(2) Uani 1 1 d . . . . .
C37 C 0.3436(4) 0.3724(4) 0.1116(5) 0.0567(17) Uani 1 1 d . . . . .
C38 C 0.3922(3) 0.4243(4) 0.1426(6) 0.071(2) Uani 1 1 d . . . . .
H38A H 0.390714 0.459645 0.078943 0.106 Uiso 1 1 calc R U . . .
H38B H 0.440291 0.405420 0.147279 0.106 Uiso 1 1 calc R U . . .
H38C H 0.379269 0.443725 0.223218 0.106 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O3 1.670(3) . ?
Mo1 O4 1.945(3) . ?
Mo1 O4 1.958(3) 2_665 ?
Mo1 O1 1.962(3) . ?
Mo1 O2 2.027(3) . ?
Mo1 Mo1 2.6178(7) 2_665 ?
Mo1 Li1 3.029(8) 2_665 ?
O1 C1 1.348(5) . ?
O2 C17 1.371(5) . ?
O2 Li1 1.977(9) 2_665 ?
O4 Li1 1.935(8) . ?
C1 C6 1.404(6) . ?
C1 C2 1.406(6) . ?
C2 C3 1.396(6) . ?
C2 C7 1.537(6) . ?
C3 C4 1.384(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(6) . ?
C4 C11 1.539(6) . ?
C5 C6 1.388(6) . ?
C5 H5 0.9500 . ?
C6 C15 1.538(6) . ?
C7 C9 1.524(6) . ?
C7 C10 1.531(6) . ?
C7 C8 1.536(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.526(7) . ?
C11 C12 1.527(7) . ?
C11 C14 1.531(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.530(6) . ?
C15 C18 1.531(5) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.403(6) . ?
C17 C22 1.425(5) . ?
C18 C19 1.394(6) . ?
C19 C20 1.387(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(6) . ?
C20 C23 1.532(6) . ?
C21 C22 1.386(6) . ?
C21 H21 0.9500 . ?
C22 C27 1.530(6) . ?
C23 C25X 1.434(18) . ?
C23 C24 1.457(9) . ?
C23 C25 1.531(8) . ?
C23 C26 1.538(9) . ?
C23 C24X 1.560(17) . ?
C23 C26X 1.568(18) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C24X H24D 0.9800 . ?
C24X H24E 0.9800 . ?
C24X H24F 0.9800 . ?
C25X H25D 0.9800 . ?
C25X H25E 0.9800 . ?
C25X H25F 0.9800 . ?
C26X H26D 0.9800 . ?
C26X H26E 0.9800 . ?
C26X H26F 0.9800 . ?
C27 C29 1.527(7) . ?
C27 C28 1.537(7) . ?
C27 C30 1.550(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Li1 O5 1.938(9) . ?
Li1 N1 2.039(9) . ?
N1 C31 1.123(6) . ?
C31 C32 1.461(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O5 C33 1.437(6) . ?
O5 C36 1.443(6) . ?
C33 C34 1.512(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.532(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.494(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
N2 C37 1.145(8) . ?
C37 C38 1.414(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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 Mo1 O4 108.52(13) . . ?
O3 Mo1 O4 111.56(13) . 2_665 ?
O4 Mo1 O4 89.79(12) . 2_665 ?
O3 Mo1 O1 103.49(13) . . ?
O4 Mo1 O1 87.62(12) . . ?
O4 Mo1 O1 143.75(12) 2_665 . ?
O3 Mo1 O2 104.22(13) . . ?
O4 Mo1 O2 147.25(12) . . ?
O4 Mo1 O2 78.88(11) 2_665 . ?
O1 Mo1 O2 84.02(12) . . ?
O3 Mo1 Mo1 100.13(10) . 2_665 ?
O4 Mo1 Mo1 48.09(8) . 2_665 ?
O4 Mo1 Mo1 47.68(8) 2_665 2_665 ?
O1 Mo1 Mo1 134.70(9) . 2_665 ?
O2 Mo1 Mo1 126.36(9) . 2_665 ?
O3 Mo1 Li1 113.03(18) . 2_665 ?
O4 Mo1 Li1 122.46(16) . 2_665 ?
O4 Mo1 Li1 38.64(17) 2_665 2_665 ?
O1 Mo1 Li1 117.94(17) . 2_665 ?
O2 Mo1 Li1 40.24(17) . 2_665 ?
Mo1 Mo1 Li1 86.25(15) 2_665 2_665 ?
C1 O1 Mo1 141.0(3) . . ?
C17 O2 Li1 117.0(3) . 2_665 ?
C17 O2 Mo1 132.3(2) . . ?
Li1 O2 Mo1 98.3(2) 2_665 . ?
Li1 O4 Mo1 172.3(3) . . ?
Li1 O4 Mo1 102.2(3) . 2_665 ?
Mo1 O4 Mo1 84.23(11) . 2_665 ?
O1 C1 C6 118.6(4) . . ?
O1 C1 C2 120.4(4) . . ?
C6 C1 C2 120.8(4) . . ?
C3 C2 C1 117.4(4) . . ?
C3 C2 C7 120.7(4) . . ?
C1 C2 C7 121.8(4) . . ?
C4 C3 C2 123.2(4) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C3 C4 C5 117.8(4) . . ?
C3 C4 C11 122.3(4) . . ?
C5 C4 C11 119.8(4) . . ?
C6 C5 C4 121.6(4) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C1 119.1(4) . . ?
C5 C6 C15 121.7(4) . . ?
C1 C6 C15 119.1(4) . . ?
C9 C7 C10 107.2(4) . . ?
C9 C7 C8 110.5(4) . . ?
C10 C7 C8 107.6(4) . . ?
C9 C7 C2 109.7(4) . . ?
C10 C7 C2 112.5(3) . . ?
C8 C7 C2 109.4(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C12 109.0(5) . . ?
C13 C11 C14 107.6(4) . . ?
C12 C11 C14 109.8(5) . . ?
C13 C11 C4 110.5(4) . . ?
C12 C11 C4 108.3(4) . . ?
C14 C11 C4 111.6(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C18 112.8(3) . . ?
C16 C15 C6 113.6(4) . . ?
C18 C15 C6 108.0(3) . . ?
C16 C15 H15 107.4 . . ?
C18 C15 H15 107.4 . . ?
C6 C15 H15 107.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 C18 119.6(3) . . ?
O2 C17 C22 120.0(4) . . ?
C18 C17 C22 120.2(4) . . ?
C19 C18 C17 118.7(4) . . ?
C19 C18 C15 119.2(4) . . ?
C17 C18 C15 122.0(3) . . ?
C20 C19 C18 122.5(4) . . ?
C20 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C19 C20 C21 116.6(4) . . ?
C19 C20 C23 121.7(4) . . ?
C21 C20 C23 121.7(4) . . ?
C22 C21 C20 124.4(4) . . ?
C22 C21 H21 117.8 . . ?
C20 C21 H21 117.8 . . ?
C21 C22 C17 116.6(4) . . ?
C21 C22 C27 121.2(4) . . ?
C17 C22 C27 122.1(4) . . ?
C24 C23 C25 110.9(7) . . ?
C25X C23 C20 118.1(11) . . ?
C24 C23 C20 115.0(5) . . ?
C25 C23 C20 108.9(5) . . ?
C24 C23 C26 110.0(7) . . ?
C25 C23 C26 105.8(6) . . ?
C20 C23 C26 105.8(5) . . ?
C25X C23 C24X 111.4(16) . . ?
C20 C23 C24X 110.2(10) . . ?
C25X C23 C26X 110.7(17) . . ?
C20 C23 C26X 106.6(13) . . ?
C24X C23 C26X 97.9(18) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C24X H24D 109.5 . . ?
C23 C24X H24E 109.5 . . ?
H24D C24X H24E 109.5 . . ?
C23 C24X H24F 109.5 . . ?
H24D C24X H24F 109.5 . . ?
H24E C24X H24F 109.5 . . ?
C23 C25X H25D 109.5 . . ?
C23 C25X H25E 109.5 . . ?
H25D C25X H25E 109.5 . . ?
C23 C25X H25F 109.5 . . ?
H25D C25X H25F 109.5 . . ?
H25E C25X H25F 109.5 . . ?
C23 C26X H26D 109.5 . . ?
C23 C26X H26E 109.5 . . ?
H26D C26X H26E 109.5 . . ?
C23 C26X H26F 109.5 . . ?
H26D C26X H26F 109.5 . . ?
H26E C26X H26F 109.5 . . ?
C29 C27 C22 112.6(4) . . ?
C29 C27 C28 109.6(4) . . ?
C22 C27 C28 109.2(4) . . ?
C29 C27 C30 107.0(4) . . ?
C22 C27 C30 111.7(4) . . ?
C28 C27 C30 106.6(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 Li1 O5 121.7(4) . . ?
O4 Li1 O2 80.7(3) . 2_665 ?
O5 Li1 O2 112.6(4) . 2_665 ?
O4 Li1 N1 122.7(4) . . ?
O5 Li1 N1 101.1(4) . . ?
O2 Li1 N1 117.9(4) 2_665 . ?
O4 Li1 Mo1 39.20(17) . 2_665 ?
O5 Li1 Mo1 127.3(4) . 2_665 ?
O2 Li1 Mo1 41.47(17) 2_665 2_665 ?
N1 Li1 Mo1 131.0(4) . 2_665 ?
C31 N1 Li1 168.5(5) . . ?
N1 C31 C32 178.8(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 O5 C36 106.1(4) . . ?
C33 O5 Li1 119.4(4) . . ?
C36 O5 Li1 121.7(4) . . ?
O5 C33 C34 104.9(4) . . ?
O5 C33 H33A 110.8 . . ?
C34 C33 H33A 110.8 . . ?
O5 C33 H33B 110.8 . . ?
C34 C33 H33B 110.8 . . ?
H33A C33 H33B 108.9 . . ?
C33 C34 C35 104.2(4) . . ?
C33 C34 H34A 110.9 . . ?
C35 C34 H34A 110.9 . . ?
C33 C34 H34B 110.9 . . ?
C35 C34 H34B 110.9 . . ?
H34A C34 H34B 108.9 . . ?
C36 C35 C34 105.1(4) . . ?
C36 C35 H35A 110.7 . . ?
C34 C35 H35A 110.7 . . ?
C36 C35 H35B 110.7 . . ?
C34 C35 H35B 110.7 . . ?
H35A C35 H35B 108.8 . . ?
O5 C36 C35 106.7(4) . . ?
O5 C36 H36A 110.4 . . ?
C35 C36 H36A 110.4 . . ?
O5 C36 H36B 110.4 . . ?
C35 C36 H36B 110.4 . . ?
H36A C36 H36B 108.6 . . ?
N2 C37 C38 177.4(8) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 O1 C1 C6 53.6(6) . . . . ?
Mo1 O1 C1 C2 -130.8(4) . . . . ?
O1 C1 C2 C3 -174.9(3) . . . . ?
C6 C1 C2 C3 0.6(6) . . . . ?
O1 C1 C2 C7 3.3(6) . . . . ?
C6 C1 C2 C7 178.7(4) . . . . ?
C1 C2 C3 C4 -0.4(6) . . . . ?
C7 C2 C3 C4 -178.6(4) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C2 C3 C4 C11 177.2(4) . . . . ?
C3 C4 C5 C6 0.4(6) . . . . ?
C11 C4 C5 C6 -177.0(4) . . . . ?
C4 C5 C6 C1 -0.2(6) . . . . ?
C4 C5 C6 C15 177.1(4) . . . . ?
O1 C1 C6 C5 175.2(4) . . . . ?
C2 C1 C6 C5 -0.3(6) . . . . ?
O1 C1 C6 C15 -2.1(5) . . . . ?
C2 C1 C6 C15 -177.7(3) . . . . ?
C3 C2 C7 C9 -120.4(4) . . . . ?
C1 C2 C7 C9 61.5(5) . . . . ?
C3 C2 C7 C10 -1.3(5) . . . . ?
C1 C2 C7 C10 -179.4(4) . . . . ?
C3 C2 C7 C8 118.3(4) . . . . ?
C1 C2 C7 C8 -59.8(5) . . . . ?
C3 C4 C11 C13 135.9(5) . . . . ?
C5 C4 C11 C13 -46.8(6) . . . . ?
C3 C4 C11 C12 -104.8(5) . . . . ?
C5 C4 C11 C12 72.5(6) . . . . ?
C3 C4 C11 C14 16.3(6) . . . . ?
C5 C4 C11 C14 -166.5(4) . . . . ?
C5 C6 C15 C16 21.8(5) . . . . ?
C1 C6 C15 C16 -160.9(4) . . . . ?
C5 C6 C15 C18 -104.1(4) . . . . ?
C1 C6 C15 C18 73.2(5) . . . . ?
Li1 O2 C17 C18 -73.4(5) 2_665 . . . ?
Mo1 O2 C17 C18 59.6(5) . . . . ?
Li1 O2 C17 C22 101.1(5) 2_665 . . . ?
Mo1 O2 C17 C22 -125.8(4) . . . . ?
O2 C17 C18 C19 165.0(4) . . . . ?
C22 C17 C18 C19 -9.5(6) . . . . ?
O2 C17 C18 C15 -17.5(6) . . . . ?
C22 C17 C18 C15 168.0(4) . . . . ?
C16 C15 C18 C19 -44.6(5) . . . . ?
C6 C15 C18 C19 81.8(5) . . . . ?
C16 C15 C18 C17 137.9(4) . . . . ?
C6 C15 C18 C17 -95.7(4) . . . . ?
C17 C18 C19 C20 1.2(6) . . . . ?
C15 C18 C19 C20 -176.4(4) . . . . ?
C18 C19 C20 C21 5.6(7) . . . . ?
C18 C19 C20 C23 -175.3(4) . . . . ?
C19 C20 C21 C22 -4.4(7) . . . . ?
C23 C20 C21 C22 176.5(5) . . . . ?
C20 C21 C22 C17 -3.5(7) . . . . ?
C20 C21 C22 C27 172.8(5) . . . . ?
O2 C17 C22 C21 -164.0(4) . . . . ?
C18 C17 C22 C21 10.6(6) . . . . ?
O2 C17 C22 C27 19.7(6) . . . . ?
C18 C17 C22 C27 -165.8(4) . . . . ?
C19 C20 C23 C25X 173.5(19) . . . . ?
C21 C20 C23 C25X -7(2) . . . . ?
C19 C20 C23 C24 1.7(9) . . . . ?
C21 C20 C23 C24 -179.2(7) . . . . ?
C19 C20 C23 C25 -123.4(6) . . . . ?
C21 C20 C23 C25 55.7(7) . . . . ?
C19 C20 C23 C26 123.3(6) . . . . ?
C21 C20 C23 C26 -57.6(7) . . . . ?
C19 C20 C23 C24X -57.0(16) . . . . ?
C21 C20 C23 C24X 122.1(15) . . . . ?
C19 C20 C23 C26X 48.2(17) . . . . ?
C21 C20 C23 C26X -132.8(17) . . . . ?
C21 C22 C27 C29 117.6(5) . . . . ?
C17 C22 C27 C29 -66.2(6) . . . . ?
C21 C22 C27 C28 -120.4(5) . . . . ?
C17 C22 C27 C28 55.8(6) . . . . ?
C21 C22 C27 C30 -2.8(7) . . . . ?
C17 C22 C27 C30 173.3(4) . . . . ?
C36 O5 C33 C34 -37.1(5) . . . . ?
Li1 O5 C33 C34 105.1(5) . . . . ?
O5 C33 C34 C35 27.1(6) . . . . ?
C33 C34 C35 C36 -7.6(6) . . . . ?
C33 O5 C36 C35 32.4(5) . . . . ?
Li1 O5 C36 C35 -108.8(5) . . . . ?
C34 C35 C36 O5 -14.4(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C38 H38B O3 0.98 2.44 3.201(7) 133.7 .

_refine_diff_density_max         1.422
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.090

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_1dothexane
_database_code_depnum_ccdc_archive 'CCDC 1861428'
_audit_update_record             
;
2018-08-10 deposited with the CCDC.
2018-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H88 Mo O5, C6 H14'
_chemical_formula_sum            'C66 H102 Mo O5'
_chemical_formula_weight         1071.41

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'
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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   12.4077(5)
_cell_length_b                   17.8693(8)
_cell_length_c                   27.6221(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.320(2)
_cell_angle_gamma                90
_cell_volume                     6119.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    17793
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      28.90

_exptl_crystal_description       block
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_F_000             2320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.640
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.260
_shelx_estimated_absorpt_T_min   0.851
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_process_details   'SADABS v2.03, Sheldrick, G.M.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26161
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.999
_diffrn_reflns_theta_max         28.941
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7274
_reflns_number_gt                6574
_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 SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_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)+(0.0389P)²+8.1823P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_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         7274
_refine_ls_number_parameters     353
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0880
_refine_ls_wR_factor_gt          0.0851
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.500000 0.56294(2) 0.750000 0.01657(6) Uani 1 2 d S T P . .
O1 O 0.39513(9) 0.52493(6) 0.79343(4) 0.0207(2) Uani 1 1 d . . . . .
O2 O 0.60699(9) 0.55175(6) 0.79974(4) 0.0197(2) Uani 1 1 d . . . . .
O3 O 0.500000 0.65692(9) 0.750000 0.0239(3) Uani 1 2 d S T P . .
C1 C 0.39566(12) 0.49688(9) 0.83984(6) 0.0187(3) Uani 1 1 d . . . . .
C2 C 0.32463(13) 0.52770(9) 0.87360(6) 0.0212(3) Uani 1 1 d . . . . .
C3 C 0.32055(14) 0.49257(10) 0.91854(6) 0.0244(3) Uani 1 1 d . . . . .
H3 H 0.272413 0.512099 0.941253 0.029 Uiso 1 1 calc R U . . .
C4 C 0.38292(14) 0.43038(10) 0.93223(6) 0.0246(3) Uani 1 1 d . . . . .
C5 C 0.45354(13) 0.40376(9) 0.89879(6) 0.0223(3) Uani 1 1 d . . . . .
H5 H 0.498851 0.362633 0.907456 0.027 Uiso 1 1 calc R U . . .
C6 C 0.46061(12) 0.43520(9) 0.85271(6) 0.0195(3) Uani 1 1 d . . . . .
C7 C 0.25256(14) 0.59607(10) 0.86202(6) 0.0257(3) Uani 1 1 d . . . . .
C8 C 0.32040(17) 0.66223(10) 0.84473(8) 0.0353(4) Uani 1 1 d . . . . .
H8A H 0.350568 0.649850 0.813473 0.053 Uiso 1 1 calc R U . . .
H8B H 0.379221 0.672240 0.868596 0.053 Uiso 1 1 calc R U . . .
H8C H 0.274638 0.706734 0.841093 0.053 Uiso 1 1 calc R U . . .
C9 C 0.16578(16) 0.57467(12) 0.82330(7) 0.0348(4) Uani 1 1 d . . . . .
H9A H 0.122486 0.618867 0.814538 0.052 Uiso 1 1 calc R U . . .
H9B H 0.119016 0.535835 0.836130 0.052 Uiso 1 1 calc R U . . .
H9C H 0.200430 0.555639 0.794514 0.052 Uiso 1 1 calc R U . . .
C10 C 0.19461(17) 0.62384(12) 0.90688(7) 0.0351(4) Uani 1 1 d . . . . .
H10A H 0.152198 0.668545 0.898368 0.053 Uiso 1 1 calc R U . . .
H10B H 0.248156 0.636147 0.932709 0.053 Uiso 1 1 calc R U . . .
H10C H 0.146596 0.584498 0.918117 0.053 Uiso 1 1 calc R U . . .
C11 C 0.36825(16) 0.39315(11) 0.98172(7) 0.0314(4) Uani 1 1 d . . . . .
C12 C 0.3702(2) 0.45139(13) 1.02261(7) 0.0454(5) Uani 1 1 d . . . . .
H12A H 0.440772 0.476001 1.024646 0.068 Uiso 1 1 calc R U . . .
H12B H 0.357050 0.426495 1.053438 0.068 Uiso 1 1 calc R U . . .
H12C H 0.313840 0.488846 1.015862 0.068 Uiso 1 1 calc R U . . .
C13 C 0.2581(2) 0.35382(15) 0.97967(9) 0.0513(6) Uani 1 1 d . . . . .
H13A H 0.200981 0.390914 0.973654 0.077 Uiso 1 1 calc R U . . .
H13B H 0.247135 0.328604 1.010586 0.077 Uiso 1 1 calc R U . . .
H13C H 0.256004 0.316825 0.953452 0.077 Uiso 1 1 calc R U . . .
C14 C 0.4551(2) 0.33480(16) 0.99357(9) 0.0575(7) Uani 1 1 d . . . . .
H14A H 0.451606 0.295227 0.968999 0.086 Uiso 1 1 calc R U . . .
H14B H 0.443265 0.313084 1.025497 0.086 Uiso 1 1 calc R U . . .
H14C H 0.526285 0.358623 0.993835 0.086 Uiso 1 1 calc R U . . .
C15 C 0.54667(12) 0.40459(9) 0.81975(6) 0.0188(3) Uani 1 1 d . . . . .
H15 H 0.531617 0.425434 0.786568 0.023 Uiso 1 1 calc R U . . .
C16 C 0.54581(14) 0.31891(9) 0.81562(6) 0.0251(3) Uani 1 1 d . . . . .
H16A H 0.603824 0.302796 0.794951 0.038 Uiso 1 1 calc R U . . .
H16B H 0.476213 0.302407 0.801358 0.038 Uiso 1 1 calc R U . . .
H16C H 0.556848 0.296844 0.847923 0.038 Uiso 1 1 calc R U . . .
C17 C 0.67484(13) 0.51299(9) 0.83035(6) 0.0191(3) Uani 1 1 d . . . . .
C18 C 0.65357(12) 0.43707(9) 0.83882(6) 0.0197(3) Uani 1 1 d . . . . .
C19 C 0.72390(13) 0.39694(9) 0.86921(6) 0.0226(3) Uani 1 1 d . . . . .
H19 H 0.710609 0.345266 0.874431 0.027 Uiso 1 1 calc R U . . .
C20 C 0.81376(14) 0.43032(10) 0.89238(6) 0.0244(3) Uani 1 1 d . . . . .
C21 C 0.83028(13) 0.50645(10) 0.88384(6) 0.0245(3) Uani 1 1 d . . . . .
H21 H 0.891112 0.529759 0.899440 0.029 Uiso 1 1 calc R U . . .
C22 C 0.76284(13) 0.55037(9) 0.85376(6) 0.0212(3) Uani 1 1 d . . . . .
C23 C 0.89045(15) 0.38407(11) 0.92565(7) 0.0312(4) Uani 1 1 d . . . . .
C24 C 0.82841(19) 0.32392(13) 0.95292(8) 0.0447(5) Uani 1 1 d . . . . .
H24A H 0.877715 0.298493 0.976146 0.067 Uiso 1 1 calc R U . . .
H24B H 0.797913 0.287376 0.929727 0.067 Uiso 1 1 calc R U . . .
H24C H 0.770052 0.347531 0.970280 0.067 Uiso 1 1 calc R U . . .
C25 C 0.9483(2) 0.43329(13) 0.96384(9) 0.0475(6) Uani 1 1 d . . . . .
H25A H 0.996450 0.468143 0.947901 0.071 Uiso 1 1 calc R U . . .
H25B H 0.990510 0.401671 0.986528 0.071 Uiso 1 1 calc R U . . .
H25C H 0.894855 0.461598 0.981543 0.071 Uiso 1 1 calc R U . . .
C26 C 0.97376(18) 0.34553(14) 0.89477(9) 0.0468(5) Uani 1 1 d . . . . .
H26A H 1.016823 0.383473 0.878739 0.070 Uiso 1 1 calc R U . . .
H26B H 0.936612 0.314152 0.870241 0.070 Uiso 1 1 calc R U . . .
H26C H 1.021203 0.314272 0.915543 0.070 Uiso 1 1 calc R U . . .
C27 C 0.78245(14) 0.63468(10) 0.84702(6) 0.0245(3) Uani 1 1 d . . . . .
C28 C 0.68186(16) 0.68061(10) 0.85882(7) 0.0307(4) Uani 1 1 d . . . . .
H28A H 0.622713 0.668244 0.835607 0.046 Uiso 1 1 calc R U . . .
H28B H 0.698411 0.734100 0.856662 0.046 Uiso 1 1 calc R U . . .
H28C H 0.660420 0.668713 0.891702 0.046 Uiso 1 1 calc R U . . .
C29 C 0.81293(17) 0.64970(12) 0.79441(7) 0.0347(4) Uani 1 1 d . . . . .
H29A H 0.877444 0.620769 0.787218 0.052 Uiso 1 1 calc R U . . .
H29B H 0.827618 0.703156 0.790297 0.052 Uiso 1 1 calc R U . . .
H29C H 0.753119 0.634722 0.772249 0.052 Uiso 1 1 calc R U . . .
C30 C 0.87578(16) 0.66297(11) 0.88066(7) 0.0341(4) Uani 1 1 d . . . . .
H30A H 0.860412 0.651390 0.914369 0.051 Uiso 1 1 calc R U . . .
H30B H 0.883346 0.717228 0.876883 0.051 Uiso 1 1 calc R U . . .
H30C H 0.942956 0.638304 0.872138 0.051 Uiso 1 1 calc R U . . .
C31 C 0.2291(3) 0.36897(17) 0.77854(12) 0.0729(9) Uani 1 1 d . U . . .
C32 C 0.1529(4) 0.3300(3) 0.7468(2) 0.0635(14) Uani 0.5 1 d . U P . .
C33 C 0.0428(4) 0.3397(4) 0.7547(2) 0.0638(14) Uani 0.5 1 d . U P . .
C34 C 0.000000 0.4105(3) 0.750000 0.1032(17) Uani 1 2 d S TU P . .
C35 C 0.1345(6) 0.4087(4) 0.7445(3) 0.0841(18) Uani 0.5 1 d . U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O3 1.6793(16) . ?
Mo1 O2 1.8820(11) 2_656 ?
Mo1 O2 1.8820(11) . ?
Mo1 O1 1.9286(11) . ?
Mo1 O1 1.9286(11) 2_656 ?
O1 C1 1.3765(19) . ?
O2 C17 1.3587(19) . ?
C1 C6 1.403(2) . ?
C1 C2 1.420(2) . ?
C2 C3 1.394(2) . ?
C2 C7 1.540(2) . ?
C3 C4 1.398(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(2) . ?
C4 C11 1.538(2) . ?
C5 C6 1.397(2) . ?
C5 H5 0.9500 . ?
C6 C15 1.532(2) . ?
C7 C9 1.535(3) . ?
C7 C8 1.539(3) . ?
C7 C10 1.540(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.525(3) . ?
C11 C12 1.535(3) . ?
C11 C13 1.536(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C18 1.522(2) . ?
C15 C16 1.535(2) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.404(2) . ?
C17 C22 1.414(2) . ?
C18 C19 1.386(2) . ?
C19 C20 1.397(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.397(2) . ?
C20 C23 1.537(2) . ?
C21 C22 1.396(2) . ?
C21 H21 0.9500 . ?
C22 C27 1.539(2) . ?
C23 C25 1.530(3) . ?
C23 C26 1.530(3) . ?
C23 C24 1.537(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.540(3) . ?
C27 C29 1.540(2) . ?
C27 C30 1.540(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.443(6) . ?
C31 C35 1.637(9) . ?
C32 C33 1.403(7) . ?
C32 C35 1.425(10) . ?
C33 C33 1.084(11) 2_556 ?
C33 C34 1.376(8) . ?
C33 C35 1.709(9) . ?
C34 C35 1.682(7) 2_556 ?
C34 C35 1.683(7) . ?

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 Mo1 O2 96.09(3) . 2_656 ?
O3 Mo1 O2 96.09(3) . . ?
O2 Mo1 O2 167.81(7) 2_656 . ?
O3 Mo1 O1 110.62(3) . . ?
O2 Mo1 O1 86.73(5) 2_656 . ?
O2 Mo1 O1 88.99(5) . . ?
O3 Mo1 O1 110.62(3) . 2_656 ?
O2 Mo1 O1 88.99(5) 2_656 2_656 ?
O2 Mo1 O1 86.73(5) . 2_656 ?
O1 Mo1 O1 138.77(7) . 2_656 ?
C1 O1 Mo1 136.86(10) . . ?
C17 O2 Mo1 155.43(10) . . ?
O1 C1 C6 120.22(14) . . ?
O1 C1 C2 119.38(14) . . ?
C6 C1 C2 120.27(14) . . ?
C3 C2 C1 117.13(15) . . ?
C3 C2 C7 120.03(15) . . ?
C1 C2 C7 122.83(14) . . ?
C2 C3 C4 124.02(16) . . ?
C2 C3 H3 118.0 . . ?
C4 C3 H3 118.0 . . ?
C5 C4 C3 116.85(15) . . ?
C5 C4 C11 123.08(15) . . ?
C3 C4 C11 120.03(15) . . ?
C4 C5 C6 122.34(15) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 119.35(15) . . ?
C5 C6 C15 117.95(14) . . ?
C1 C6 C15 122.49(14) . . ?
C9 C7 C8 110.63(16) . . ?
C9 C7 C10 107.69(15) . . ?
C8 C7 C10 106.34(16) . . ?
C9 C7 C2 109.40(15) . . ?
C8 C7 C2 110.71(14) . . ?
C10 C7 C2 112.01(14) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C12 108.40(19) . . ?
C14 C11 C13 108.4(2) . . ?
C12 C11 C13 108.94(18) . . ?
C14 C11 C4 112.24(16) . . ?
C12 C11 C4 111.22(16) . . ?
C13 C11 C4 107.60(16) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C15 C6 106.07(12) . . ?
C18 C15 C16 114.16(13) . . ?
C6 C15 C16 113.41(13) . . ?
C18 C15 H15 107.6 . . ?
C6 C15 H15 107.6 . . ?
C16 C15 H15 107.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 C18 118.72(14) . . ?
O2 C17 C22 119.43(14) . . ?
C18 C17 C22 121.82(15) . . ?
C19 C18 C17 118.88(15) . . ?
C19 C18 C15 122.06(15) . . ?
C17 C18 C15 118.55(14) . . ?
C18 C19 C20 121.86(16) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C19 C20 C21 117.27(15) . . ?
C19 C20 C23 120.51(16) . . ?
C21 C20 C23 122.22(16) . . ?
C22 C21 C20 124.00(15) . . ?
C22 C21 H21 118.0 . . ?
C20 C21 H21 118.0 . . ?
C21 C22 C17 116.08(15) . . ?
C21 C22 C27 121.90(15) . . ?
C17 C22 C27 122.02(15) . . ?
C25 C23 C26 109.55(18) . . ?
C25 C23 C20 111.39(16) . . ?
C26 C23 C20 108.94(16) . . ?
C25 C23 C24 107.12(18) . . ?
C26 C23 C24 108.75(18) . . ?
C20 C23 C24 111.03(16) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 C28 111.27(14) . . ?
C22 C27 C29 109.32(14) . . ?
C28 C27 C29 109.82(16) . . ?
C22 C27 C30 111.54(15) . . ?
C28 C27 C30 107.06(15) . . ?
C29 C27 C30 107.74(15) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C35 54.7(4) . . ?
C33 C32 C35 74.3(5) . . ?
C33 C32 C31 117.6(5) . . ?
C35 C32 C31 69.6(4) . . ?
C33 C33 C34 66.8(3) 2_556 . ?
C33 C33 C32 156.0(9) 2_556 . ?
C34 C33 C32 118.2(5) . . ?
C33 C33 C35 127.8(5) 2_556 . ?
C34 C33 C35 65.1(4) . . ?
C32 C33 C35 53.4(4) . . ?
C33 C34 C33 46.4(5) . 2_556 ?
C33 C34 C35 110.8(5) . 2_556 ?
C33 C34 C35 67.1(4) 2_556 2_556 ?
C33 C34 C35 67.1(4) . . ?
C33 C34 C35 110.8(5) 2_556 . ?
C35 C34 C35 177.8(7) 2_556 . ?
C32 C35 C31 55.7(4) . . ?
C32 C35 C34 99.9(5) . . ?
C31 C35 C34 130.3(5) . . ?
C32 C35 C33 52.2(4) . . ?
C31 C35 C33 93.4(5) . . ?
C34 C35 C33 47.9(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Mo1 O2 C17 -178.2(2) . . . . ?
O2 Mo1 O2 C17 1.8(2) 2_656 . . . ?
O1 Mo1 O2 C17 71.2(2) . . . . ?
O1 Mo1 O2 C17 -67.8(2) 2_656 . . . ?
Mo1 O1 C1 C6 -56.3(2) . . . . ?
Mo1 O1 C1 C2 127.92(14) . . . . ?
O1 C1 C2 C3 173.79(15) . . . . ?
C6 C1 C2 C3 -2.0(2) . . . . ?
O1 C1 C2 C7 -5.2(2) . . . . ?
C6 C1 C2 C7 179.03(15) . . . . ?
C1 C2 C3 C4 1.1(3) . . . . ?
C7 C2 C3 C4 -179.94(16) . . . . ?
C2 C3 C4 C5 1.0(3) . . . . ?
C2 C3 C4 C11 -176.84(17) . . . . ?
C3 C4 C5 C6 -2.2(3) . . . . ?
C11 C4 C5 C6 175.57(16) . . . . ?
C4 C5 C6 C1 1.3(2) . . . . ?
C4 C5 C6 C15 176.14(15) . . . . ?
O1 C1 C6 C5 -174.85(14) . . . . ?
C2 C1 C6 C5 0.9(2) . . . . ?
O1 C1 C6 C15 10.5(2) . . . . ?
C2 C1 C6 C15 -173.70(14) . . . . ?
C3 C2 C7 C9 -110.97(18) . . . . ?
C1 C2 C7 C9 67.9(2) . . . . ?
C3 C2 C7 C8 126.85(17) . . . . ?
C1 C2 C7 C8 -54.2(2) . . . . ?
C3 C2 C7 C10 8.3(2) . . . . ?
C1 C2 C7 C10 -172.74(16) . . . . ?
C5 C4 C11 C14 11.7(3) . . . . ?
C3 C4 C11 C14 -170.7(2) . . . . ?
C5 C4 C11 C12 133.30(19) . . . . ?
C3 C4 C11 C12 -49.0(2) . . . . ?
C5 C4 C11 C13 -107.5(2) . . . . ?
C3 C4 C11 C13 70.2(2) . . . . ?
C5 C6 C15 C18 -75.97(17) . . . . ?
C1 C6 C15 C18 98.73(17) . . . . ?
C5 C6 C15 C16 50.10(19) . . . . ?
C1 C6 C15 C16 -135.20(16) . . . . ?
Mo1 O2 C17 C18 -19.1(3) . . . . ?
Mo1 O2 C17 C22 162.62(18) . . . . ?
O2 C17 C18 C19 178.62(14) . . . . ?
C22 C17 C18 C19 -3.1(2) . . . . ?
O2 C17 C18 C15 -9.4(2) . . . . ?
C22 C17 C18 C15 168.86(14) . . . . ?
C6 C15 C18 C19 98.10(17) . . . . ?
C16 C15 C18 C19 -27.5(2) . . . . ?
C6 C15 C18 C17 -73.61(17) . . . . ?
C16 C15 C18 C17 160.77(14) . . . . ?
C17 C18 C19 C20 1.4(2) . . . . ?
C15 C18 C19 C20 -170.27(15) . . . . ?
C18 C19 C20 C21 0.1(3) . . . . ?
C18 C19 C20 C23 -179.68(16) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C23 C20 C21 C22 179.74(16) . . . . ?
C20 C21 C22 C17 -1.5(2) . . . . ?
C20 C21 C22 C27 177.76(16) . . . . ?
O2 C17 C22 C21 -178.65(14) . . . . ?
C18 C17 C22 C21 3.1(2) . . . . ?
O2 C17 C22 C27 2.1(2) . . . . ?
C18 C17 C22 C27 -176.16(15) . . . . ?
C19 C20 C23 C25 -153.81(19) . . . . ?
C21 C20 C23 C25 26.4(3) . . . . ?
C19 C20 C23 C26 85.2(2) . . . . ?
C21 C20 C23 C26 -94.6(2) . . . . ?
C19 C20 C23 C24 -34.5(2) . . . . ?
C21 C20 C23 C24 145.68(18) . . . . ?
C21 C22 C27 C28 -124.96(17) . . . . ?
C17 C22 C27 C28 54.3(2) . . . . ?
C21 C22 C27 C29 113.57(18) . . . . ?
C17 C22 C27 C29 -67.2(2) . . . . ?
C21 C22 C27 C30 -5.5(2) . . . . ?
C17 C22 C27 C30 173.75(15) . . . . ?
C35 C31 C32 C33 -58.7(6) . . . . ?
C35 C32 C33 C33 102.1(11) . . . 2_556 ?
C31 C32 C33 C33 158.4(7) . . . 2_556 ?
C35 C32 C33 C34 5.9(6) . . . . ?
C31 C32 C33 C34 62.2(8) . . . . ?
C31 C32 C33 C35 56.3(5) . . . . ?
C32 C33 C34 C33 153.9(10) . . . 2_556 ?
C35 C33 C34 C33 159.2(7) . . . 2_556 ?
C33 C33 C34 C35 20.5(7) 2_556 . . 2_556 ?
C32 C33 C34 C35 174.4(6) . . . 2_556 ?
C35 C33 C34 C35 179.68(10) . . . 2_556 ?
C33 C33 C34 C35 -159.2(7) 2_556 . . . ?
C32 C33 C34 C35 -5.3(5) . . . . ?
C33 C32 C35 C31 128.2(5) . . . . ?
C33 C32 C35 C34 -4.3(4) . . . . ?
C31 C32 C35 C34 -132.5(5) . . . . ?
C31 C32 C35 C33 -128.2(5) . . . . ?
C32 C31 C35 C34 72.3(7) . . . . ?
C32 C31 C35 C33 38.5(4) . . . . ?
C33 C34 C35 C32 4.6(5) . . . . ?
C33 C34 C35 C32 -11.3(6) 2_556 . . . ?
C33 C34 C35 C31 -48.4(6) . . . . ?
C33 C34 C35 C31 -64.4(7) 2_556 . . . ?
C33 C34 C35 C33 -16.0(6) 2_556 . . . ?
C33 C33 C35 C32 -149.8(11) 2_556 . . . ?
C34 C33 C35 C32 -174.2(6) . . . . ?
C33 C33 C35 C31 169.6(9) 2_556 . . . ?
C34 C33 C35 C31 145.2(4) . . . . ?
C32 C33 C35 C31 -40.6(4) . . . . ?
C33 C33 C35 C34 24.4(8) 2_556 . . . ?
C32 C33 C35 C34 174.2(6) . . . . ?

_refine_diff_density_max         0.744
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.058

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1861435'
_audit_update_record             
;
2018-08-10 deposited with the CCDC.
2018-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H55 N O5 W'
_chemical_formula_sum            'C46 H55 N O5 W'
_chemical_formula_weight         885.76

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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'

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

_cell_length_a                   12.76192(10)
_cell_length_b                   12.76192(10)
_cell_length_c                   12.52433(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2039.80(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    38670
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      30.95

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    2.877
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.31c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92458
_diffrn_reflns_av_unetI/netI     0.0075
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.596
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2357
_reflns_number_gt                2357
_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       'CrysAlisPro 1.171.39.31c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.31c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31c (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
'Refined as a 2-component twin. Twin law: 1 0 0 0 -1 0 0 0 -1.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²+4.3390P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2357
_refine_ls_number_parameters     135
_refine_ls_number_restraints     240
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0698
_refine_ls_wR_factor_gt          0.0698
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.080
_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
W1 W 0.250000 0.250000 0.41880(2) 0.01316(9) Uani 1 4 d S T P . .
O1 O 0.31658(18) 0.38185(18) 0.44497(18) 0.0084(4) Uani 1 1 d . . . . .
C1 C 0.3432(2) 0.4341(2) 0.5367(2) 0.0073(6) Uani 1 1 d . U . . .
C2 C 0.2708(2) 0.5031(2) 0.5810(2) 0.0066(7) Uani 1 1 d . U . . .
C3 C 0.3007(2) 0.5566(2) 0.6732(2) 0.0085(6) Uani 1 1 d . U . . .
H3 H 0.252265 0.603700 0.704972 0.010 Uiso 1 1 calc R U . . .
C4 C 0.3984(2) 0.5439(2) 0.7205(3) 0.0090(6) Uani 1 1 d . U . . .
C5 C 0.4670(3) 0.4731(3) 0.6739(2) 0.0084(5) Uani 1 1 d . U . . .
H5 H 0.533795 0.462426 0.705659 0.010 Uiso 1 1 calc R U . . .
C6 C 0.4411(2) 0.4169(2) 0.5817(2) 0.0071(7) Uani 1 1 d . U . . .
C7 C 0.4266(3) 0.6105(3) 0.8187(3) 0.0144(6) Uani 1 1 d . U . . .
C8 C 0.4260(3) 0.7272(3) 0.7868(3) 0.0218(8) Uani 1 1 d . U . . .
H8A H 0.440456 0.770344 0.849843 0.033 Uiso 1 1 calc R U . . .
H8B H 0.357234 0.745660 0.757629 0.033 Uiso 1 1 calc R U . . .
H8C H 0.480079 0.739666 0.732712 0.033 Uiso 1 1 calc R U . . .
C9 C 0.3453(4) 0.5921(4) 0.9059(3) 0.0241(8) Uani 1 1 d . U . . .
H9A H 0.346816 0.518297 0.927631 0.036 Uiso 1 1 calc R U . . .
H9B H 0.275469 0.609491 0.878568 0.036 Uiso 1 1 calc R U . . .
H9C H 0.361265 0.636526 0.967593 0.036 Uiso 1 1 calc R U . . .
C10 C 0.5347(3) 0.5848(4) 0.8628(3) 0.0244(8) Uani 1 1 d . U . . .
H10A H 0.551553 0.633239 0.920989 0.037 Uiso 1 1 calc R U . . .
H10B H 0.586886 0.591901 0.805852 0.037 Uiso 1 1 calc R U . . .
H10C H 0.535157 0.512748 0.889779 0.037 Uiso 1 1 calc R U . . .
C11 C 0.5173(2) 0.3377(2) 0.5352(3) 0.0084(6) Uani 1 1 d . U . . .
H11A H 0.507669 0.334744 0.456783 0.010 Uiso 1 1 calc R U . . .
H11B H 0.589863 0.361529 0.549292 0.010 Uiso 1 1 calc R U . . .
O2 O 0.250000 0.250000 0.2829(3) 0.0223(9) Uani 1 4 d S T P . .
N1 N 0.250000 0.250000 0.6114(4) 0.0126(8) Uani 1 4 d S TU P . .
C12 C 0.250000 0.250000 0.6994(6) 0.0285(14) Uani 1 4 d S TU P . .
C13 C 0.239(14) 0.218(5) 0.8134(12) 0.062(15) Uani 0.25 1 d . U P . .
H13A H 0.202949 0.273400 0.853179 0.093 Uiso 0.25 1 calc R U P . .
H13B H 0.308771 0.206693 0.844249 0.093 Uiso 0.25 1 calc R U P . .
H13C H 0.198479 0.153016 0.817692 0.093 Uiso 0.25 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O2 1.702(4) . ?
W1 O1 1.913(2) . ?
W1 N1 2.412(5) . ?
O1 C1 1.371(4) . ?
C1 C6 1.388(4) . ?
C1 C2 1.391(4) . ?
C2 C3 1.395(4) . ?
C2 C11 1.510(4) 3 ?
C3 C4 1.389(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(5) . ?
C4 C7 1.538(4) . ?
C5 C6 1.399(4) . ?
C5 H5 0.9500 . ?
C6 C11 1.519(4) . ?
C7 C10 1.521(5) . ?
C7 C9 1.525(5) . ?
C7 C8 1.542(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
N1 C12 1.102(9) . ?
C12 C13 1.49(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 W1 O1 88.32(2) 2 4 ?
O1 W1 O1 160.27(13) 4 3 ?
O2 W1 O1 99.87(7) . . ?
O1 W1 O1 160.27(13) 2 . ?
O2 W1 N1 180.0 . . ?
O1 W1 N1 80.13(7) . . ?
C1 O1 W1 132.93(19) . . ?
O1 C1 C6 119.1(3) . . ?
O1 C1 C2 118.5(3) . . ?
C6 C1 C2 122.4(3) . . ?
C1 C2 C3 117.3(3) . . ?
C1 C2 C11 122.3(3) . 3 ?
C3 C2 C11 120.4(3) . 3 ?
C4 C3 C2 122.8(3) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C5 C4 C3 117.6(3) . . ?
C5 C4 C7 123.2(3) . . ?
C3 C4 C7 119.1(3) . . ?
C4 C5 C6 122.1(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C5 117.8(3) . . ?
C1 C6 C11 121.7(3) . . ?
C5 C6 C11 120.4(3) . . ?
C10 C7 C9 108.9(3) . . ?
C10 C7 C4 112.5(3) . . ?
C9 C7 C4 109.2(3) . . ?
C10 C7 C8 107.8(3) . . ?
C9 C7 C8 109.4(3) . . ?
C4 C7 C8 108.9(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 C6 112.8(3) 4 . ?
C2 C11 H11A 109.0 4 . ?
C6 C11 H11A 109.0 . . ?
C2 C11 H11B 109.0 4 . ?
C6 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C12 N1 W1 180.0 . . ?
N1 C12 C13 163.2(17) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 O1 C1 C6 89.9(3) . . . . ?
W1 O1 C1 C2 -90.5(3) . . . . ?
O1 C1 C2 C3 -178.8(3) . . . . ?
C6 C1 C2 C3 0.8(4) . . . . ?
O1 C1 C2 C11 3.7(4) . . . 3 ?
C6 C1 C2 C11 -176.7(3) . . . 3 ?
C1 C2 C3 C4 0.5(5) . . . . ?
C11 C2 C3 C4 178.0(3) 3 . . . ?
C2 C3 C4 C5 -1.3(5) . . . . ?
C2 C3 C4 C7 176.9(3) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
C7 C4 C5 C6 -177.1(3) . . . . ?
O1 C1 C6 C5 178.6(3) . . . . ?
C2 C1 C6 C5 -1.0(4) . . . . ?
O1 C1 C6 C11 -3.2(4) . . . . ?
C2 C1 C6 C11 177.2(3) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
C4 C5 C6 C11 -178.2(3) . . . . ?
C5 C4 C7 C10 -3.7(5) . . . . ?
C3 C4 C7 C10 178.2(3) . . . . ?
C5 C4 C7 C9 -124.8(4) . . . . ?
C3 C4 C7 C9 57.2(4) . . . . ?
C5 C4 C7 C8 115.9(4) . . . . ?
C3 C4 C7 C8 -62.2(4) . . . . ?
C1 C6 C11 C2 -89.0(3) . . . 4 ?
C5 C6 C11 C2 89.2(3) . . . 4 ?

_refine_diff_density_max         0.926
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.120

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_2dot2MeCN
_database_code_depnum_ccdc_archive 'CCDC 1861429'
_audit_update_record             
;
2018-08-10 deposited with the CCDC.
2018-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H88 O5 W, 2(C2 H3 N)'
_chemical_formula_sum            'C64 H94 N2 O5 W'
_chemical_formula_weight         1155.26

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'
W W -0.8490 6.8722 '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                   12.20640(10)
_cell_length_b                   18.65840(10)
_cell_length_c                   27.3246(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.9900(10)
_cell_angle_gamma                90
_cell_volume                     6219.48(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    86053
_cell_measurement_theta_min      2.9660
_cell_measurement_theta_max      29.2090

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             2424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.903
_shelx_estimated_absorpt_T_min   0.726
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.9g (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            137895
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.644
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14242
_reflns_number_gt                14088
_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       'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0226P)²+6.3593P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         14242
_refine_ls_number_parameters     735
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0581
_refine_ls_wR_factor_gt          0.0579
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_restrained_S_all      1.213
_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
W1 W 0.34436(2) 0.82121(2) 0.44764(2) 0.01279(3) Uani 1 1 d . . . . .
O1 O 0.24108(11) 0.78016(7) 0.49069(5) 0.0164(3) Uani 1 1 d . . . . .
O2 O 0.45363(11) 0.80711(7) 0.49627(5) 0.0151(3) Uani 1 1 d . . . . .
O3 O 0.34364(11) 0.91237(7) 0.45107(5) 0.0173(3) Uani 1 1 d . . . . .
C1 C 0.24393(15) 0.74972(10) 0.53693(7) 0.0158(4) Uani 1 1 d . . . . .
C2 C 0.17344(15) 0.77627(11) 0.57258(7) 0.0175(4) Uani 1 1 d . . . . .
C3 C 0.17151(16) 0.73934(11) 0.61695(7) 0.0192(4) Uani 1 1 d . . . . .
H3 H 0.123369 0.755913 0.641081 0.023 Uiso 1 1 calc R U . . .
C4 C 0.23614(17) 0.67957(11) 0.62787(7) 0.0197(4) Uani 1 1 d . . . . .
C5 C 0.30714(16) 0.65681(11) 0.59230(7) 0.0182(4) Uani 1 1 d . . . . .
H5 H 0.353783 0.617032 0.599126 0.022 Uiso 1 1 calc R U . . .
C6 C 0.31191(15) 0.69068(10) 0.54689(7) 0.0156(4) Uani 1 1 d . . . . .
C7 C 0.10013(17) 0.84244(11) 0.56380(8) 0.0212(4) Uani 1 1 d . . . . .
C8 C 0.17026(19) 0.90818(12) 0.55072(9) 0.0293(5) Uani 1 1 d . . . . .
H8A H 0.123332 0.950710 0.548001 0.044 Uiso 1 1 calc R U . . .
H8B H 0.204911 0.899707 0.519421 0.044 Uiso 1 1 calc R U . . .
H8C H 0.227026 0.915825 0.576435 0.044 Uiso 1 1 calc R U . . .
C9 C 0.01434(19) 0.82651(13) 0.52271(8) 0.0281(5) Uani 1 1 d . . . . .
H9A H -0.034501 0.788196 0.533197 0.042 Uiso 1 1 calc R U . . .
H9B H 0.051498 0.811341 0.493224 0.042 Uiso 1 1 calc R U . . .
H9C H -0.028659 0.869835 0.515520 0.042 Uiso 1 1 calc R U . . .
C10 C 0.03839(18) 0.86288(12) 0.60976(8) 0.0257(4) Uani 1 1 d . . . . .
H10A H -0.009707 0.823305 0.618756 0.039 Uiso 1 1 calc R U . . .
H10B H -0.005752 0.905881 0.603080 0.039 Uiso 1 1 calc R U . . .
H10C H 0.091204 0.872516 0.636794 0.039 Uiso 1 1 calc R U . . .
C11 C 0.22774(18) 0.63804(12) 0.67623(8) 0.0250(4) Uani 1 1 d . . . . .
C12 C 0.1611(3) 0.67929(17) 0.71312(11) 0.0550(9) Uani 1 1 d . . . . .
H12A H 0.153909 0.650361 0.742764 0.083 Uiso 1 1 calc R U . . .
H12B H 0.088138 0.689669 0.698761 0.083 Uiso 1 1 calc R U . . .
H12C H 0.198464 0.724360 0.721519 0.083 Uiso 1 1 calc R U . . .
C13 C 0.1701(3) 0.56706(16) 0.66503(11) 0.0448(7) Uani 1 1 d . . . . .
H13A H 0.212563 0.539614 0.641698 0.067 Uiso 1 1 calc R U . . .
H13B H 0.096654 0.576451 0.650840 0.067 Uiso 1 1 calc R U . . .
H13C H 0.164020 0.539519 0.695355 0.067 Uiso 1 1 calc R U . . .
C14 C 0.3406(2) 0.62217(19) 0.69864(10) 0.0464(7) Uani 1 1 d . . . . .
H14A H 0.333099 0.595924 0.729416 0.070 Uiso 1 1 calc R U . . .
H14B H 0.379551 0.667287 0.705126 0.070 Uiso 1 1 calc R U . . .
H14C H 0.382027 0.593035 0.675869 0.070 Uiso 1 1 calc R U . . .
C15 C 0.39740(15) 0.66429(10) 0.51146(7) 0.0151(4) Uani 1 1 d . . . . .
H15 H 0.379389 0.686343 0.478807 0.018 Uiso 1 1 calc R U . . .
C16 C 0.39617(17) 0.58289(10) 0.50462(8) 0.0208(4) Uani 1 1 d . . . . .
H16A H 0.451368 0.569268 0.481131 0.031 Uiso 1 1 calc R U . . .
H16B H 0.323513 0.567742 0.492219 0.031 Uiso 1 1 calc R U . . .
H16C H 0.412852 0.559527 0.536124 0.031 Uiso 1 1 calc R U . . .
C17 C 0.52766(15) 0.76807(10) 0.52343(7) 0.0146(3) Uani 1 1 d . . . . .
C18 C 0.50772(15) 0.69449(10) 0.52936(7) 0.0149(4) Uani 1 1 d . . . . .
C19 C 0.58449(16) 0.65393(10) 0.55554(7) 0.0169(4) Uani 1 1 d . . . . .
H19 H 0.572123 0.604069 0.559695 0.020 Uiso 1 1 calc R U . . .
C20 C 0.67992(17) 0.68484(10) 0.57601(7) 0.0183(4) Uani 1 1 d . . . . .
C21 C 0.69403(16) 0.75844(10) 0.57078(7) 0.0169(4) Uani 1 1 d . . . . .
H21 H 0.758145 0.779749 0.585103 0.020 Uiso 1 1 calc R U . . .
C22 C 0.61867(16) 0.80274(10) 0.54552(7) 0.0152(3) Uani 1 1 d . . . . .
C23 C 0.76206(17) 0.63704(11) 0.60422(8) 0.0233(4) Uani 1 1 d . . . . .
C24 C 0.7061(2) 0.60458(14) 0.64878(9) 0.0358(6) Uani 1 1 d . . . . .
H24A H 0.642708 0.576035 0.637565 0.054 Uiso 1 1 calc R U . . .
H24B H 0.681765 0.643216 0.670134 0.054 Uiso 1 1 calc R U . . .
H24C H 0.758312 0.573849 0.667002 0.054 Uiso 1 1 calc R U . . .
C25 C 0.8638(2) 0.67828(13) 0.62215(12) 0.0424(7) Uani 1 1 d . . . . .
H25A H 0.914330 0.645570 0.639646 0.064 Uiso 1 1 calc R U . . .
H25B H 0.842249 0.716740 0.644254 0.064 Uiso 1 1 calc R U . . .
H25C H 0.900257 0.698992 0.594040 0.064 Uiso 1 1 calc R U . . .
C26 C 0.79937(19) 0.57683(12) 0.57064(9) 0.0306(5) Uani 1 1 d . . . . .
H26A H 0.735894 0.547888 0.560029 0.046 Uiso 1 1 calc R U . . .
H26B H 0.852729 0.546450 0.588457 0.046 Uiso 1 1 calc R U . . .
H26C H 0.833388 0.597573 0.541930 0.046 Uiso 1 1 calc R U . . .
C27 C 0.63421(15) 0.88472(10) 0.54344(7) 0.0149(3) Uani 1 1 d . . . . .
C28 C 0.52995(16) 0.92397(10) 0.55929(7) 0.0183(4) Uani 1 1 d . . . . .
H28A H 0.509424 0.906483 0.591523 0.027 Uiso 1 1 calc R U . . .
H28B H 0.469979 0.914733 0.535339 0.027 Uiso 1 1 calc R U . . .
H28C H 0.544226 0.975604 0.561062 0.027 Uiso 1 1 calc R U . . .
C29 C 0.66001(17) 0.90779(11) 0.49112(7) 0.0211(4) Uani 1 1 d . . . . .
H29A H 0.672718 0.959631 0.490389 0.032 Uiso 1 1 calc R U . . .
H29B H 0.597991 0.895729 0.468904 0.032 Uiso 1 1 calc R U . . .
H29C H 0.725782 0.882717 0.480697 0.032 Uiso 1 1 calc R U . . .
C30 C 0.72901(17) 0.90942(11) 0.57735(8) 0.0213(4) Uani 1 1 d . . . . .
H30A H 0.797569 0.888148 0.566639 0.032 Uiso 1 1 calc R U . . .
H30B H 0.715672 0.894157 0.610937 0.032 Uiso 1 1 calc R U . . .
H30C H 0.734586 0.961783 0.576210 0.032 Uiso 1 1 calc R U . . .
O4 O 0.23547(11) 0.81478(7) 0.39780(5) 0.0166(3) Uani 1 1 d . . . . .
O5 O 0.44898(11) 0.78780(7) 0.40217(5) 0.0172(3) Uani 1 1 d . . . . .
C31 C 0.16342(16) 0.77918(10) 0.36726(7) 0.0165(4) Uani 1 1 d . . . . .
C32 C 0.07360(16) 0.81626(10) 0.34612(7) 0.0172(4) Uani 1 1 d . . . . .
C33 C 0.00031(16) 0.77520(11) 0.31725(7) 0.0199(4) Uani 1 1 d . . . . .
H33 H -0.062574 0.798191 0.303079 0.024 Uiso 1 1 calc R U . . .
C34 C 0.01477(17) 0.70238(12) 0.30822(7) 0.0207(4) Uani 1 1 d . . . . .
C35 C 0.10828(17) 0.66939(11) 0.32820(8) 0.0206(4) Uani 1 1 d . . . . .
H35 H 0.120623 0.620056 0.321775 0.025 Uiso 1 1 calc R U . . .
C36 C 0.18397(16) 0.70703(11) 0.35734(7) 0.0182(4) Uani 1 1 d . . . . .
C37 C 0.05759(16) 0.89744(11) 0.35355(7) 0.0188(4) Uani 1 1 d . . . . .
C38 C 0.16015(17) 0.93959(11) 0.33944(8) 0.0208(4) Uani 1 1 d . . . . .
H38A H 0.146938 0.991014 0.343516 0.031 Uiso 1 1 calc R U . . .
H38B H 0.176179 0.929624 0.305208 0.031 Uiso 1 1 calc R U . . .
H38C H 0.222661 0.924966 0.360605 0.031 Uiso 1 1 calc R U . . .
C39 C 0.03276(19) 0.91242(12) 0.40741(8) 0.0256(4) Uani 1 1 d . . . . .
H39A H 0.094840 0.896747 0.428465 0.038 Uiso 1 1 calc R U . . .
H39B H -0.033271 0.886156 0.416155 0.038 Uiso 1 1 calc R U . . .
H39C H 0.020908 0.963915 0.411920 0.038 Uiso 1 1 calc R U . . .
C40 C -0.03926(18) 0.92600(12) 0.32175(8) 0.0256(4) Uani 1 1 d . . . . .
H40A H -0.106962 0.902283 0.331204 0.038 Uiso 1 1 calc R U . . .
H40B H -0.026406 0.916091 0.287201 0.038 Uiso 1 1 calc R U . . .
H40C H -0.046110 0.977829 0.326588 0.038 Uiso 1 1 calc R U . . .
C41 C -0.07144(18) 0.65947(12) 0.27823(8) 0.0245(4) Uani 1 1 d . . . . .
C42 C -0.1665(2) 0.64263(16) 0.31139(10) 0.0401(6) Uani 1 1 d . . . . .
H42A H -0.221493 0.613905 0.293261 0.060 Uiso 1 1 calc R U . . .
H42B H -0.199872 0.687489 0.322096 0.060 Uiso 1 1 calc R U . . .
H42C H -0.139006 0.615717 0.340064 0.060 Uiso 1 1 calc R U . . .
C43 C -0.1134(3) 0.70197(17) 0.23374(10) 0.0449(7) Uani 1 1 d . . . . .
H43A H -0.051129 0.717584 0.214685 0.067 Uiso 1 1 calc R U . . .
H43B H -0.153997 0.744009 0.244640 0.067 Uiso 1 1 calc R U . . .
H43C H -0.161887 0.671623 0.213299 0.067 Uiso 1 1 calc R U . . .
C44 C -0.0255(2) 0.58831(15) 0.25970(11) 0.0423(6) Uani 1 1 d . . . . .
H44A H -0.003635 0.558083 0.287689 0.063 Uiso 1 1 calc R U . . .
H44B H 0.038314 0.597739 0.239902 0.063 Uiso 1 1 calc R U . . .
H44C H -0.081997 0.563630 0.239656 0.063 Uiso 1 1 calc R U . . .
C45 C 0.29269(17) 0.67431(10) 0.37487(7) 0.0187(4) Uani 1 1 d . . . . .
H45 H 0.309223 0.692900 0.408651 0.022 Uiso 1 1 calc R U . . .
C46 C 0.2909(2) 0.59259(11) 0.37803(8) 0.0268(5) Uani 1 1 d . . . . .
H46A H 0.275221 0.572489 0.345396 0.040 Uiso 1 1 calc R U . . .
H46B H 0.233890 0.577515 0.400234 0.040 Uiso 1 1 calc R U . . .
H46C H 0.362367 0.575319 0.390483 0.040 Uiso 1 1 calc R U . . .
C47 C 0.44871(16) 0.76126(10) 0.35497(7) 0.0171(4) Uani 1 1 d . . . . .
C48 C 0.38140(16) 0.70293(11) 0.34200(7) 0.0182(4) Uani 1 1 d . . . . .
C49 C 0.39111(18) 0.67231(11) 0.29572(8) 0.0218(4) Uani 1 1 d . . . . .
H49 H 0.345413 0.632875 0.286799 0.026 Uiso 1 1 calc R U . . .
C50 C 0.46498(18) 0.69733(12) 0.26233(8) 0.0227(4) Uani 1 1 d . . . . .
C51 C 0.52766(17) 0.75683(12) 0.27591(7) 0.0221(4) Uani 1 1 d . . . . .
H51 H 0.577378 0.775373 0.253102 0.027 Uiso 1 1 calc R U . . .
C52 C 0.52136(16) 0.79077(11) 0.32132(7) 0.0187(4) Uani 1 1 d . . . . .
C53 C 0.47951(19) 0.65891(13) 0.21317(8) 0.0286(5) Uani 1 1 d . . . . .
C54 C 0.3696(2) 0.63660(19) 0.19026(10) 0.0472(8) Uani 1 1 d . . . . .
H54A H 0.381140 0.612683 0.158930 0.071 Uiso 1 1 calc R U . . .
H54B H 0.323720 0.679135 0.184760 0.071 Uiso 1 1 calc R U . . .
H54C H 0.333058 0.603589 0.212321 0.071 Uiso 1 1 calc R U . . .
C55 C 0.5483(3) 0.59228(18) 0.22276(12) 0.0531(9) Uani 1 1 d . . . . .
H55A H 0.511633 0.561218 0.246011 0.080 Uiso 1 1 calc R U . . .
H55B H 0.620462 0.606213 0.236497 0.080 Uiso 1 1 calc R U . . .
H55C H 0.557390 0.566411 0.191946 0.080 Uiso 1 1 calc R U . . .
C56 C 0.5389(3) 0.70634(19) 0.17676(11) 0.0644(11) Uani 1 1 d . . . . .
H56A H 0.545639 0.680548 0.145768 0.097 Uiso 1 1 calc R U . . .
H56B H 0.612054 0.718320 0.190224 0.097 Uiso 1 1 calc R U . . .
H56C H 0.496892 0.750494 0.170999 0.097 Uiso 1 1 calc R U . . .
C57 C 0.59209(17) 0.85725(12) 0.33303(7) 0.0213(4) Uani 1 1 d . . . . .
C58 C 0.65108(19) 0.88446(13) 0.28763(8) 0.0289(5) Uani 1 1 d . . . . .
H58A H 0.596868 0.894571 0.261232 0.043 Uiso 1 1 calc R U . . .
H58B H 0.702254 0.847736 0.276785 0.043 Uiso 1 1 calc R U . . .
H58C H 0.691594 0.928372 0.296002 0.043 Uiso 1 1 calc R U . . .
C59 C 0.67975(18) 0.83850(13) 0.37245(8) 0.0264(5) Uani 1 1 d . . . . .
H59A H 0.719234 0.882080 0.382554 0.040 Uiso 1 1 calc R U . . .
H59B H 0.731432 0.803954 0.359197 0.040 Uiso 1 1 calc R U . . .
H59C H 0.644669 0.817484 0.400797 0.040 Uiso 1 1 calc R U . . .
C60 C 0.52061(19) 0.91972(12) 0.35007(9) 0.0273(5) Uani 1 1 d . . . . .
H60A H 0.489451 0.907632 0.381596 0.041 Uiso 1 1 calc R U . . .
H60B H 0.461189 0.928331 0.325739 0.041 Uiso 1 1 calc R U . . .
H60C H 0.565641 0.962996 0.353727 0.041 Uiso 1 1 calc R U . . .
N1 N -0.0646(9) 0.5228(7) 0.4515(5) 0.144(4) Uani 0.612(8) 1 d D U P A 1
C61 C -0.0088(8) 0.5872(5) 0.4595(3) 0.077(2) Uani 0.612(8) 1 d D U P A 1
C62 C 0.0682(5) 0.6209(4) 0.4857(3) 0.084(2) Uani 0.612(8) 1 d D U P A 1
H62A H 0.035666 0.661508 0.502733 0.126 Uiso 0.612(8) 1 calc R U P A 1
H62B H 0.124592 0.638470 0.464031 0.126 Uiso 0.612(8) 1 calc R U P A 1
H62C H 0.101377 0.587799 0.509775 0.126 Uiso 0.612(8) 1 calc R U P A 1
N1X N -0.0701(12) 0.5599(6) 0.4404(5) 0.084(3) Uani 0.388(8) 1 d D U P A 2
C61X C 0.0149(10) 0.5667(10) 0.4797(5) 0.087(3) Uani 0.388(8) 1 d D U P A 2
C62X C 0.0723(7) 0.5514(8) 0.5233(4) 0.091(4) Uani 0.388(8) 1 d D U P A 2
H62D H 0.021413 0.533391 0.547364 0.136 Uiso 0.388(8) 1 calc R U P A 2
H62E H 0.107857 0.595098 0.535848 0.136 Uiso 0.388(8) 1 calc R U P A 2
H62F H 0.128122 0.514953 0.517364 0.136 Uiso 0.388(8) 1 calc R U P A 2
N2 N 0.4354(6) 0.4783(3) 0.6127(2) 0.0665(17) Uani 0.715(11) 1 d D U P B 1
C63 C 0.3915(8) 0.4215(4) 0.5992(3) 0.0536(18) Uani 0.715(11) 1 d D U P B 1
C64 C 0.3451(6) 0.3568(4) 0.5843(3) 0.0698(19) Uani 0.715(11) 1 d D U P B 1
H64A H 0.357761 0.320793 0.610025 0.105 Uiso 0.715(11) 1 calc R U P B 1
H64B H 0.378829 0.340756 0.554174 0.105 Uiso 0.715(11) 1 calc R U P B 1
H64C H 0.266136 0.363101 0.578235 0.105 Uiso 0.715(11) 1 calc R U P B 1
N2X N 0.3989(18) 0.4480(9) 0.6008(8) 0.059(4) Uani 0.285(11) 1 d D U P B 2
C63X C 0.3444(15) 0.3930(9) 0.5809(7) 0.061(3) Uani 0.285(11) 1 d D U P B 2
C64X C 0.2900(17) 0.3331(8) 0.5627(7) 0.073(4) Uani 0.285(11) 1 d D U P B 2
H64D H 0.275104 0.339029 0.527449 0.110 Uiso 0.285(11) 1 calc R U P B 2
H64E H 0.220691 0.327376 0.579299 0.110 Uiso 0.285(11) 1 calc R U P B 2
H64F H 0.335748 0.290581 0.568423 0.110 Uiso 0.285(11) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O3 1.7037(14) . ?
W1 O2 1.8684(13) . ?
W1 O4 1.8735(14) . ?
W1 O1 1.9138(13) . ?
W1 O5 1.9165(13) . ?
O1 C1 1.385(2) . ?
O2 C17 1.361(2) . ?
C1 C6 1.400(3) . ?
C1 C2 1.412(3) . ?
C2 C3 1.396(3) . ?
C2 C7 1.539(3) . ?
C3 C4 1.392(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(3) . ?
C4 C11 1.539(3) . ?
C5 C6 1.396(3) . ?
C5 H5 0.9500 . ?
C6 C15 1.529(3) . ?
C7 C10 1.535(3) . ?
C7 C9 1.538(3) . ?
C7 C8 1.545(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.517(3) . ?
C11 C12 1.525(3) . ?
C11 C13 1.526(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C18 1.525(3) . ?
C15 C16 1.530(3) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.404(3) . ?
C17 C18 1.405(3) . ?
C18 C19 1.384(3) . ?
C19 C20 1.399(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(3) . ?
C20 C23 1.530(3) . ?
C21 C22 1.401(3) . ?
C21 H21 0.9500 . ?
C22 C27 1.543(3) . ?
C23 C25 1.528(3) . ?
C23 C26 1.530(3) . ?
C23 C24 1.541(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C30 1.528(3) . ?
C27 C29 1.536(3) . ?
C27 C28 1.543(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O4 C31 1.364(2) . ?
O5 C47 1.382(2) . ?
C31 C36 1.398(3) . ?
C31 C32 1.404(3) . ?
C32 C33 1.400(3) . ?
C32 C37 1.541(3) . ?
C33 C34 1.393(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(3) . ?
C34 C41 1.536(3) . ?
C35 C36 1.389(3) . ?
C35 H35 0.9500 . ?
C36 C45 1.523(3) . ?
C37 C40 1.538(3) . ?
C37 C39 1.538(3) . ?
C37 C38 1.539(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C43 1.525(3) . ?
C41 C42 1.529(3) . ?
C41 C44 1.534(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C48 1.527(3) . ?
C45 C46 1.527(3) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.402(3) . ?
C47 C52 1.411(3) . ?
C48 C49 1.396(3) . ?
C49 C50 1.386(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.391(3) . ?
C50 C53 1.538(3) . ?
C51 C52 1.398(3) . ?
C51 H51 0.9500 . ?
C52 C57 1.539(3) . ?
C53 C55 1.518(4) . ?
C53 C54 1.519(3) . ?
C53 C56 1.532(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C59 1.532(3) . ?
C57 C60 1.538(3) . ?
C57 C58 1.542(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
N1 C61 1.394(11) . ?
C61 C62 1.321(11) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
N1X C61X 1.473(13) . ?
C61X C62X 1.390(14) . ?
C62X H62D 0.9800 . ?
C62X H62E 0.9800 . ?
C62X H62F 0.9800 . ?
N2 C63 1.238(9) . ?
C63 C64 1.388(9) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
N2X C63X 1.329(15) . ?
C63X C64X 1.383(15) . ?
C64X H64D 0.9800 . ?
C64X H64E 0.9800 . ?
C64X H64F 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 W1 O2 96.10(6) . . ?
O3 W1 O4 95.68(6) . . ?
O2 W1 O4 168.21(6) . . ?
O3 W1 O1 111.16(6) . . ?
O2 W1 O1 88.61(6) . . ?
O4 W1 O1 87.44(6) . . ?
O3 W1 O5 111.42(6) . . ?
O2 W1 O5 86.56(6) . . ?
O4 W1 O5 88.85(6) . . ?
O1 W1 O5 137.42(6) . . ?
C1 O1 W1 136.79(12) . . ?
C17 O2 W1 155.15(12) . . ?
O1 C1 C6 119.74(17) . . ?
O1 C1 C2 119.28(17) . . ?
C6 C1 C2 120.88(17) . . ?
C3 C2 C1 117.09(18) . . ?
C3 C2 C7 120.28(17) . . ?
C1 C2 C7 122.63(17) . . ?
C4 C3 C2 123.71(18) . . ?
C4 C3 H3 118.1 . . ?
C2 C3 H3 118.1 . . ?
C5 C4 C3 117.20(18) . . ?
C5 C4 C11 120.55(18) . . ?
C3 C4 C11 122.22(18) . . ?
C4 C5 C6 121.96(18) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 119.10(18) . . ?
C5 C6 C15 117.87(17) . . ?
C1 C6 C15 122.89(17) . . ?
C10 C7 C9 107.71(17) . . ?
C10 C7 C2 111.79(17) . . ?
C9 C7 C2 109.65(17) . . ?
C10 C7 C8 106.49(18) . . ?
C9 C7 C8 110.69(18) . . ?
C2 C7 C8 110.44(17) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C12 109.2(2) . . ?
C14 C11 C13 108.5(2) . . ?
C12 C11 C13 108.5(2) . . ?
C14 C11 C4 111.00(19) . . ?
C12 C11 C4 111.49(18) . . ?
C13 C11 C4 107.99(19) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C15 C6 107.00(15) . . ?
C18 C15 C16 114.25(16) . . ?
C6 C15 C16 113.13(16) . . ?
C18 C15 H15 107.4 . . ?
C6 C15 H15 107.4 . . ?
C16 C15 H15 107.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 C22 119.24(17) . . ?
O2 C17 C18 118.15(17) . . ?
C22 C17 C18 122.59(17) . . ?
C19 C18 C17 118.49(18) . . ?
C19 C18 C15 122.58(17) . . ?
C17 C18 C15 118.61(17) . . ?
C18 C19 C20 121.38(18) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C21 C20 C19 118.02(18) . . ?
C21 C20 C23 123.07(18) . . ?
C19 C20 C23 118.89(18) . . ?
C20 C21 C22 123.46(18) . . ?
C20 C21 H21 118.3 . . ?
C22 C21 H21 118.3 . . ?
C21 C22 C17 115.87(18) . . ?
C21 C22 C27 121.59(17) . . ?
C17 C22 C27 122.53(17) . . ?
C25 C23 C26 107.8(2) . . ?
C25 C23 C20 112.29(17) . . ?
C26 C23 C20 109.23(18) . . ?
C25 C23 C24 108.8(2) . . ?
C26 C23 C24 109.56(19) . . ?
C20 C23 C24 109.06(18) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 C27 C29 107.72(16) . . ?
C30 C27 C22 111.60(16) . . ?
C29 C27 C22 109.97(15) . . ?
C30 C27 C28 107.53(16) . . ?
C29 C27 C28 109.02(16) . . ?
C22 C27 C28 110.88(15) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 O4 W1 154.43(13) . . ?
C47 O5 W1 137.88(12) . . ?
O4 C31 C36 118.14(17) . . ?
O4 C31 C32 119.31(17) . . ?
C36 C31 C32 122.53(18) . . ?
C33 C32 C31 115.89(18) . . ?
C33 C32 C37 122.04(18) . . ?
C31 C32 C37 122.06(17) . . ?
C34 C33 C32 123.44(19) . . ?
C34 C33 H33 118.3 . . ?
C32 C33 H33 118.3 . . ?
C35 C34 C33 117.98(18) . . ?
C35 C34 C41 121.1(2) . . ?
C33 C34 C41 120.94(19) . . ?
C36 C35 C34 121.42(19) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C31 118.55(19) . . ?
C35 C36 C45 122.18(18) . . ?
C31 C36 C45 119.04(17) . . ?
C40 C37 C39 107.72(17) . . ?
C40 C37 C38 107.30(17) . . ?
C39 C37 C38 109.62(17) . . ?
C40 C37 C32 111.38(17) . . ?
C39 C37 C32 109.56(16) . . ?
C38 C37 C32 111.17(16) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C43 C41 C42 109.8(2) . . ?
C43 C41 C44 107.7(2) . . ?
C42 C41 C44 108.1(2) . . ?
C43 C41 C34 111.03(19) . . ?
C42 C41 C34 108.10(18) . . ?
C44 C41 C34 112.09(19) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C36 C45 C48 107.62(16) . . ?
C36 C45 C46 113.82(18) . . ?
C48 C45 C46 113.22(17) . . ?
C36 C45 H45 107.3 . . ?
C48 C45 H45 107.3 . . ?
C46 C45 H45 107.3 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O5 C47 C48 119.79(17) . . ?
O5 C47 C52 119.16(17) . . ?
C48 C47 C52 120.95(18) . . ?
C49 C48 C47 118.64(19) . . ?
C49 C48 C45 118.28(18) . . ?
C47 C48 C45 122.96(17) . . ?
C50 C49 C48 122.41(19) . . ?
C50 C49 H49 118.8 . . ?
C48 C49 H49 118.8 . . ?
C49 C50 C51 117.23(19) . . ?
C49 C50 C53 121.0(2) . . ?
C51 C50 C53 121.72(19) . . ?
C50 C51 C52 123.47(19) . . ?
C50 C51 H51 118.3 . . ?
C52 C51 H51 118.3 . . ?
C51 C52 C47 117.19(18) . . ?
C51 C52 C57 120.14(18) . . ?
C47 C52 C57 122.67(17) . . ?
C55 C53 C54 108.8(2) . . ?
C55 C53 C56 108.3(3) . . ?
C54 C53 C56 108.8(3) . . ?
C55 C53 C50 108.1(2) . . ?
C54 C53 C50 111.14(19) . . ?
C56 C53 C50 111.7(2) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C59 C57 C60 110.49(18) . . ?
C59 C57 C52 109.59(18) . . ?
C60 C57 C52 110.72(17) . . ?
C59 C57 C58 107.85(18) . . ?
C60 C57 C58 106.24(18) . . ?
C52 C57 C58 111.86(17) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 N1 146.1(11) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C62X C61X N1X 158.2(16) . . ?
C61X C62X H62D 109.5 . . ?
C61X C62X H62E 109.5 . . ?
H62D C62X H62E 109.5 . . ?
C61X C62X H62F 109.5 . . ?
H62D C62X H62F 109.5 . . ?
H62E C62X H62F 109.5 . . ?
N2 C63 C64 178.3(8) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N2X C63X C64X 176.4(18) . . ?
C63X C64X H64D 109.5 . . ?
C63X C64X H64E 109.5 . . ?
H64D C64X H64E 109.5 . . ?
C63X C64X H64F 109.5 . . ?
H64D C64X H64F 109.5 . . ?
H64E C64X H64F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 W1 O2 C17 -171.0(3) . . . . ?
O4 W1 O2 C17 7.4(5) . . . . ?
O1 W1 O2 C17 77.9(3) . . . . ?
O5 W1 O2 C17 -59.8(3) . . . . ?
W1 O1 C1 C6 -56.8(3) . . . . ?
W1 O1 C1 C2 126.77(17) . . . . ?
O1 C1 C2 C3 173.81(17) . . . . ?
C6 C1 C2 C3 -2.6(3) . . . . ?
O1 C1 C2 C7 -5.6(3) . . . . ?
C6 C1 C2 C7 177.98(18) . . . . ?
C1 C2 C3 C4 1.3(3) . . . . ?
C7 C2 C3 C4 -179.28(19) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C2 C3 C4 C11 -177.0(2) . . . . ?
C3 C4 C5 C6 -1.8(3) . . . . ?
C11 C4 C5 C6 176.06(19) . . . . ?
C4 C5 C6 C1 0.6(3) . . . . ?
C4 C5 C6 C15 176.53(18) . . . . ?
O1 C1 C6 C5 -174.66(17) . . . . ?
C2 C1 C6 C5 1.7(3) . . . . ?
O1 C1 C6 C15 9.6(3) . . . . ?
C2 C1 C6 C15 -174.01(17) . . . . ?
C3 C2 C7 C10 4.8(3) . . . . ?
C1 C2 C7 C10 -175.77(19) . . . . ?
C3 C2 C7 C9 -114.5(2) . . . . ?
C1 C2 C7 C9 64.9(2) . . . . ?
C3 C2 C7 C8 123.2(2) . . . . ?
C1 C2 C7 C8 -57.4(3) . . . . ?
C5 C4 C11 C14 47.9(3) . . . . ?
C3 C4 C11 C14 -134.3(2) . . . . ?
C5 C4 C11 C12 170.0(2) . . . . ?
C3 C4 C11 C12 -12.3(3) . . . . ?
C5 C4 C11 C13 -70.9(3) . . . . ?
C3 C4 C11 C13 106.9(2) . . . . ?
C5 C6 C15 C18 -76.9(2) . . . . ?
C1 C6 C15 C18 98.9(2) . . . . ?
C5 C6 C15 C16 49.8(2) . . . . ?
C1 C6 C15 C16 -134.43(19) . . . . ?
W1 O2 C17 C22 155.1(2) . . . . ?
W1 O2 C17 C18 -26.8(4) . . . . ?
O2 C17 C18 C19 177.83(16) . . . . ?
C22 C17 C18 C19 -4.1(3) . . . . ?
O2 C17 C18 C15 -8.5(3) . . . . ?
C22 C17 C18 C15 169.55(17) . . . . ?
C6 C15 C18 C19 101.2(2) . . . . ?
C16 C15 C18 C19 -24.9(3) . . . . ?
C6 C15 C18 C17 -72.2(2) . . . . ?
C16 C15 C18 C17 161.78(17) . . . . ?
C17 C18 C19 C20 0.3(3) . . . . ?
C15 C18 C19 C20 -173.09(18) . . . . ?
C18 C19 C20 C21 2.2(3) . . . . ?
C18 C19 C20 C23 -179.54(18) . . . . ?
C19 C20 C21 C22 -1.0(3) . . . . ?
C23 C20 C21 C22 -179.23(19) . . . . ?
C20 C21 C22 C17 -2.5(3) . . . . ?
C20 C21 C22 C27 176.10(18) . . . . ?
O2 C17 C22 C21 -176.88(16) . . . . ?
C18 C17 C22 C21 5.1(3) . . . . ?
O2 C17 C22 C27 4.6(3) . . . . ?
C18 C17 C22 C27 -173.49(17) . . . . ?
C21 C20 C23 C25 -4.4(3) . . . . ?
C19 C20 C23 C25 177.4(2) . . . . ?
C21 C20 C23 C26 -124.0(2) . . . . ?
C19 C20 C23 C26 57.8(2) . . . . ?
C21 C20 C23 C24 116.3(2) . . . . ?
C19 C20 C23 C24 -61.9(2) . . . . ?
C21 C22 C27 C30 -8.0(2) . . . . ?
C17 C22 C27 C30 170.42(17) . . . . ?
C21 C22 C27 C29 111.5(2) . . . . ?
C17 C22 C27 C29 -70.1(2) . . . . ?
C21 C22 C27 C28 -127.89(19) . . . . ?
C17 C22 C27 C28 50.6(2) . . . . ?
O3 W1 O4 C31 -172.9(3) . . . . ?
O2 W1 O4 C31 8.6(5) . . . . ?
O1 W1 O4 C31 -61.9(3) . . . . ?
O5 W1 O4 C31 75.7(3) . . . . ?
W1 O4 C31 C36 -23.0(4) . . . . ?
W1 O4 C31 C32 158.5(2) . . . . ?
O4 C31 C32 C33 -176.81(17) . . . . ?
C36 C31 C32 C33 4.8(3) . . . . ?
O4 C31 C32 C37 4.1(3) . . . . ?
C36 C31 C32 C37 -174.25(18) . . . . ?
C31 C32 C33 C34 -1.7(3) . . . . ?
C37 C32 C33 C34 177.35(18) . . . . ?
C32 C33 C34 C35 -1.4(3) . . . . ?
C32 C33 C34 C41 177.06(18) . . . . ?
C33 C34 C35 C36 1.6(3) . . . . ?
C41 C34 C35 C36 -176.83(18) . . . . ?
C34 C35 C36 C31 1.3(3) . . . . ?
C34 C35 C36 C45 -173.09(18) . . . . ?
O4 C31 C36 C35 176.91(17) . . . . ?
C32 C31 C36 C35 -4.7(3) . . . . ?
O4 C31 C36 C45 -8.5(3) . . . . ?
C32 C31 C36 C45 169.88(18) . . . . ?
C33 C32 C37 C40 -5.7(3) . . . . ?
C31 C32 C37 C40 173.37(18) . . . . ?
C33 C32 C37 C39 113.4(2) . . . . ?
C31 C32 C37 C39 -67.6(2) . . . . ?
C33 C32 C37 C38 -125.3(2) . . . . ?
C31 C32 C37 C38 53.8(2) . . . . ?
C35 C34 C41 C43 -139.2(2) . . . . ?
C33 C34 C41 C43 42.4(3) . . . . ?
C35 C34 C41 C42 100.3(2) . . . . ?
C33 C34 C41 C42 -78.1(3) . . . . ?
C35 C34 C41 C44 -18.8(3) . . . . ?
C33 C34 C41 C44 162.8(2) . . . . ?
C35 C36 C45 C48 100.7(2) . . . . ?
C31 C36 C45 C48 -73.7(2) . . . . ?
C35 C36 C45 C46 -25.6(3) . . . . ?
C31 C36 C45 C46 159.98(18) . . . . ?
W1 O5 C47 C48 -53.0(3) . . . . ?
W1 O5 C47 C52 130.71(18) . . . . ?
O5 C47 C48 C49 -173.30(18) . . . . ?
C52 C47 C48 C49 2.9(3) . . . . ?
O5 C47 C48 C45 10.8(3) . . . . ?
C52 C47 C48 C45 -173.06(18) . . . . ?
C36 C45 C48 C49 -78.7(2) . . . . ?
C46 C45 C48 C49 47.9(3) . . . . ?
C36 C45 C48 C47 97.2(2) . . . . ?
C46 C45 C48 C47 -136.1(2) . . . . ?
C47 C48 C49 C50 0.2(3) . . . . ?
C45 C48 C49 C50 176.34(19) . . . . ?
C48 C49 C50 C51 -2.4(3) . . . . ?
C48 C49 C50 C53 175.5(2) . . . . ?
C49 C50 C51 C52 1.5(3) . . . . ?
C53 C50 C51 C52 -176.3(2) . . . . ?
C50 C51 C52 C47 1.4(3) . . . . ?
C50 C51 C52 C57 -178.8(2) . . . . ?
O5 C47 C52 C51 172.59(18) . . . . ?
C48 C47 C52 C51 -3.6(3) . . . . ?
O5 C47 C52 C57 -7.2(3) . . . . ?
C48 C47 C52 C57 176.60(19) . . . . ?
C49 C50 C53 C55 -77.2(3) . . . . ?
C51 C50 C53 C55 100.5(3) . . . . ?
C49 C50 C53 C54 42.2(3) . . . . ?
C51 C50 C53 C54 -140.1(2) . . . . ?
C49 C50 C53 C56 163.8(3) . . . . ?
C51 C50 C53 C56 -18.5(3) . . . . ?
C51 C52 C57 C59 -111.1(2) . . . . ?
C47 C52 C57 C59 68.6(2) . . . . ?
C51 C52 C57 C60 126.7(2) . . . . ?
C47 C52 C57 C60 -53.5(3) . . . . ?
C51 C52 C57 C58 8.4(3) . . . . ?
C47 C52 C57 C58 -171.78(19) . . . . ?

_refine_diff_density_max         1.341
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.070

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1861433'
_audit_update_record             
;
2018-08-10 deposited with the CCDC.
2018-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H55 Mo N O5'
_chemical_formula_sum            'C46 H55 Mo N O5'
_chemical_formula_weight         797.85

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      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'

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

_cell_length_a                   12.7438(4)
_cell_length_b                   12.7438(4)
_cell_length_c                   12.5551(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2039.00(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4156
_cell_measurement_theta_min      2.2660
_cell_measurement_theta_max      29.8090

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.367
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52997
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            14183
_diffrn_reflns_av_unetI/netI     0.1264
_diffrn_reflns_av_R_equivalents  0.1957
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.782
_diffrn_reflns_theta_max         29.868
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2729
_reflns_number_gt                1987
_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       
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT, (sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1005P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         2729
_refine_ls_number_parameters     135
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0738
_refine_ls_wR_factor_ref         0.1938
_refine_ls_wR_factor_gt          0.1761
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_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 0.7500 0.7500 0.58211(6) 0.0189(2) Uani 1 4 d S T P . .
O2 O 0.7500 0.7500 0.7163(5) 0.0248(13) Uani 1 4 d S T P . .
O1 O 0.6825(2) 0.6178(2) 0.5561(2) 0.0152(6) Uani 1 1 d . . . . .
C1 C 0.6575(3) 0.5657(3) 0.4645(3) 0.0139(8) Uani 1 1 d . . . . .
C2 C 0.5587(3) 0.5828(3) 0.4186(3) 0.0136(8) Uani 1 1 d . . . . .
C3 C 0.5331(3) 0.5266(3) 0.3266(3) 0.0150(8) Uani 1 1 d . . . . .
H3 H 0.4663 0.5375 0.2950 0.018 Uiso 1 1 calc R U . . .
C4 C 0.6012(3) 0.4559(3) 0.2796(3) 0.0158(8) Uani 1 1 d . . . . .
C5 C 0.7000(3) 0.4439(3) 0.3284(3) 0.0169(8) Uani 1 1 d . . . . .
H5 H 0.7488 0.3966 0.2973 0.020 Uiso 1 1 calc R U . . .
C6 C 0.7294(3) 0.4973(3) 0.4189(3) 0.0148(8) Uani 1 1 d . . . . .
C7 C 0.5736(3) 0.3901(3) 0.1816(4) 0.0195(9) Uani 1 1 d . . . . .
C8 C 0.5742(3) 0.2732(3) 0.2133(4) 0.0255(10) Uani 1 1 d . . . . .
H8A H 0.5592 0.2301 0.1505 0.038 Uiso 1 1 calc R U . . .
H8B H 0.5205 0.2607 0.2676 0.038 Uiso 1 1 calc R U . . .
H8C H 0.6433 0.2546 0.2418 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6561(4) 0.4074(4) 0.0941(4) 0.0256(10) Uani 1 1 d . . . . .
H9A H 0.6555 0.4812 0.0720 0.038 Uiso 1 1 calc R U . . .
H9B H 0.6399 0.3627 0.0327 0.038 Uiso 1 1 calc R U . . .
H9C H 0.7258 0.3893 0.1217 0.038 Uiso 1 1 calc R U . . .
C10 C 0.4657(4) 0.4166(4) 0.1370(4) 0.0291(11) Uani 1 1 d . . . . .
H10A H 0.4639 0.4906 0.1159 0.044 Uiso 1 1 calc R U . . .
H10B H 0.4123 0.4039 0.1917 0.044 Uiso 1 1 calc R U . . .
H10C H 0.4514 0.3724 0.0748 0.044 Uiso 1 1 calc R U . . .
C11 C 0.8381(3) 0.4830(3) 0.4654(3) 0.0150(8) Uani 1 1 d . . . . .
H11A H 0.8618 0.4102 0.4519 0.018 Uiso 1 1 calc R U . . .
H11B H 0.8348 0.4934 0.5434 0.018 Uiso 1 1 calc R U . . .
N1 N 0.7500 0.7500 0.3890(6) 0.0201(14) Uani 1 4 d S TU P A .
C12 C 0.7500 0.7500 0.2966(8) 0.032(2) Uani 1 4 d S TU P . .
C13 C 0.719(8) 0.754(17) 0.1845(13) 0.05(2) Uani 0.25 1 d . U P A -1
H13A H 0.6463 0.7791 0.1791 0.072 Uiso 0.25 1 calc R U P A -1
H13B H 0.7231 0.6829 0.1538 0.072 Uiso 0.25 1 calc R U P A -1
H13C H 0.7654 0.8009 0.1454 0.072 Uiso 0.25 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O2 1.685(6) . ?
Mo1 O1 1.920(3) . ?
Mo1 N1 2.424(8) . ?
O1 C1 1.367(5) . ?
C1 C6 1.387(5) . ?
C1 C2 1.401(5) . ?
C2 C3 1.397(5) . ?
C2 C11 1.515(5) 4_565 ?
C3 C4 1.383(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.409(6) . ?
C4 C7 1.530(6) . ?
C5 C6 1.377(6) . ?
C5 H5 0.9500 . ?
C6 C11 1.514(5) . ?
C7 C10 1.522(6) . ?
C7 C9 1.537(6) . ?
C7 C8 1.542(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
N1 C12 1.161(12) . ?
C12 C13 1.46(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 O1 88.35(3) 2_665 4_565 ?
O2 Mo1 O1 99.78(9) . . ?
O1 Mo1 O1 160.44(17) 2_665 . ?
O2 Mo1 N1 180.0 . . ?
O1 Mo1 N1 80.22(9) . . ?
C1 O1 Mo1 132.4(2) . . ?
O1 C1 C6 119.9(3) . . ?
O1 C1 C2 118.7(3) . . ?
C6 C1 C2 121.4(4) . . ?
C3 C2 C1 118.0(4) . . ?
C3 C2 C11 120.9(3) . 4_565 ?
C1 C2 C11 121.1(3) . 4_565 ?
C4 C3 C2 122.7(4) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 116.5(4) . . ?
C3 C4 C7 123.7(4) . . ?
C5 C4 C7 119.7(4) . . ?
C6 C5 C4 123.2(4) . . ?
C6 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C5 C6 C1 118.1(4) . . ?
C5 C6 C11 120.4(4) . . ?
C1 C6 C11 121.4(4) . . ?
C10 C7 C4 112.5(3) . . ?
C10 C7 C9 108.9(4) . . ?
C4 C7 C9 109.8(4) . . ?
C10 C7 C8 108.3(4) . . ?
C4 C7 C8 108.7(4) . . ?
C9 C7 C8 108.6(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C2 112.5(3) . 3_655 ?
C6 C11 H11A 109.1 . . ?
C2 C11 H11A 109.1 3_655 . ?
C6 C11 H11B 109.1 . . ?
C2 C11 H11B 109.1 3_655 . ?
H11A C11 H11B 107.8 . . ?
C12 N1 Mo1 180.0 . . ?
N1 C12 C13 164(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 O1 C1 C6 89.1(4) . . . . ?
Mo1 O1 C1 C2 -91.1(4) . . . . ?
O1 C1 C2 C3 -178.2(3) . . . . ?
C6 C1 C2 C3 1.7(6) . . . . ?
O1 C1 C2 C11 3.5(5) . . . 4_565 ?
C6 C1 C2 C11 -176.6(3) . . . 4_565 ?
C1 C2 C3 C4 -0.2(6) . . . . ?
C11 C2 C3 C4 178.1(3) 4_565 . . . ?
C2 C3 C4 C5 -1.0(6) . . . . ?
C2 C3 C4 C7 177.4(4) . . . . ?
C3 C4 C5 C6 0.9(6) . . . . ?
C7 C4 C5 C6 -177.6(4) . . . . ?
C4 C5 C6 C1 0.5(6) . . . . ?
C4 C5 C6 C11 -178.2(4) . . . . ?
O1 C1 C6 C5 178.0(3) . . . . ?
C2 C1 C6 C5 -1.8(6) . . . . ?
O1 C1 C6 C11 -3.3(5) . . . . ?
C2 C1 C6 C11 176.9(3) . . . . ?
C3 C4 C7 C10 3.9(6) . . . . ?
C5 C4 C7 C10 -177.7(4) . . . . ?
C3 C4 C7 C9 125.4(4) . . . . ?
C5 C4 C7 C9 -56.3(5) . . . . ?
C3 C4 C7 C8 -116.0(4) . . . . ?
C5 C4 C7 C8 62.4(5) . . . . ?
C5 C6 C11 C2 88.7(4) . . . 3_655 ?
C1 C6 C11 C2 -90.0(4) . . . 3_655 ?

_refine_diff_density_max         0.855
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.134

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1861432'
_audit_update_record             
;
2018-08-10 deposited with the CCDC.
2018-12-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_5                   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        537 Ang**3
RESPONSE: Platon Squeeze finds no electron denisity in this void.
;
# Added during the CSD deposition process: Friday 10 August 2018 01:23 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C128 H172 O10 W2'
_chemical_formula_sum            'C128 H172 O10 W2'
_chemical_formula_weight         2238.35

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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                   17.9604(4)
_cell_length_b                   18.9135(5)
_cell_length_c                   22.3389(5)
_cell_angle_alpha                69.394(2)
_cell_angle_beta                 90.178(2)
_cell_angle_gamma                64.723(2)
_cell_volume                     6316.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    36816
_cell_measurement_theta_min      2.074
_cell_measurement_theta_max      27.498

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_F_000             2336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.871
_shelx_estimated_absorpt_T_min   0.684
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.9g (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating anode'
_diffrn_measurement_device_type  'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            132368
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.151
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             28978
_reflns_number_gt                20575
_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       
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0105P)²+46.3551P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         28978
_refine_ls_number_parameters     1344
_refine_ls_number_restraints     356
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1238
_refine_ls_wR_factor_gt          0.1132
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.070
_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
W1 W 0.18062(2) 0.09091(2) 0.26601(2) 0.02037(6) Uani 1 1 d . . . . .
W2 W 0.02373(2) 0.74659(2) 0.26146(2) 0.02115(7) Uani 1 1 d . . . . .
O1 O 0.2007(3) -0.0044(3) 0.2631(2) 0.0266(10) Uani 1 1 d . . . . .
O2 O 0.2943(2) 0.0674(2) 0.2725(2) 0.0241(9) Uani 1 1 d . . . . .
O3 O 0.1807(3) 0.0954(2) 0.35046(19) 0.0228(9) Uani 1 1 d . . . . .
O4 O 0.0602(2) 0.7303(2) 0.18384(18) 0.0208(9) Uani 1 1 d . . . . .
O5 O 0.1358(3) 0.6933(2) 0.3016(2) 0.0246(9) Uani 1 1 d . . . . .
O6 O 0.0029(3) 0.8445(3) 0.2594(2) 0.0258(10) Uani 1 1 d . . . . .
O7 O 0.0056(3) 0.6787(3) 0.3415(2) 0.0271(10) Uani 1 1 d . . . . .
O8 O -0.0839(3) 0.7805(2) 0.22124(19) 0.0232(9) Uani 1 1 d . . . . .
O9 O 0.0639(2) 0.1279(2) 0.2593(2) 0.0216(9) Uani 1 1 d . . . . .
O10 O 0.1608(3) 0.1839(2) 0.18467(19) 0.0223(9) Uani 1 1 d . . . . .
C1 C 0.3556(4) 0.0924(4) 0.2660(3) 0.0216(12) Uani 1 1 d . . . . .
C2 C 0.3432(4) 0.1628(4) 0.2802(3) 0.0221(13) Uani 1 1 d . . . . .
C3 C 0.4044(4) 0.1904(4) 0.2719(3) 0.0255(14) Uani 1 1 d . . . . .
H3 H 0.396807 0.237666 0.281926 0.031 Uiso 1 1 calc R U . . .
C4 C 0.4765(4) 0.1505(4) 0.2493(3) 0.0275(14) Uani 1 1 d . . . . .
C5 C 0.4876(4) 0.0778(4) 0.2389(3) 0.0286(14) Uani 1 1 d . . . . .
H5 H 0.537362 0.049099 0.224741 0.034 Uiso 1 1 calc R U . . .
C6 C 0.4307(4) 0.0456(4) 0.2478(3) 0.0248(13) Uani 1 1 d . . . . .
C7 C 0.5411(4) 0.1847(4) 0.2354(4) 0.0351(16) Uani 1 1 d . . . . .
C8 C 0.5138(5) 0.2667(5) 0.2460(6) 0.078(4) Uani 1 1 d . . . . .
H8A H 0.459006 0.309133 0.218746 0.117 Uiso 1 1 calc R U . . .
H8B H 0.509763 0.255800 0.291844 0.117 Uiso 1 1 calc R U . . .
H8C H 0.554948 0.288061 0.234290 0.117 Uiso 1 1 calc R U . . .
C9 C 0.6257(5) 0.1193(5) 0.2776(4) 0.053(2) Uani 1 1 d . . . . .
H9A H 0.643507 0.066398 0.270914 0.080 Uiso 1 1 calc R U . . .
H9B H 0.666806 0.140819 0.265888 0.080 Uiso 1 1 calc R U . . .
H9C H 0.621622 0.108558 0.323442 0.080 Uiso 1 1 calc R U . . .
C10 C 0.5514(6) 0.2026(7) 0.1635(4) 0.067(3) Uani 1 1 d . . . . .
H10A H 0.497440 0.244752 0.134954 0.101 Uiso 1 1 calc R U . . .
H10B H 0.592479 0.224432 0.153886 0.101 Uiso 1 1 calc R U . . .
H10C H 0.570837 0.149835 0.156220 0.101 Uiso 1 1 calc R U . . .
C11 C 0.4474(4) -0.0374(4) 0.2387(3) 0.0276(14) Uani 1 1 d . . . . .
C12 C 0.4405(4) -0.1015(4) 0.3013(3) 0.0356(16) Uani 1 1 d . . . . .
H12A H 0.478910 -0.111770 0.338087 0.053 Uiso 1 1 calc R U . . .
H12B H 0.455132 -0.155060 0.296249 0.053 Uiso 1 1 calc R U . . .
H12C H 0.382955 -0.078421 0.309284 0.053 Uiso 1 1 calc R U . . .
C13 C 0.5359(4) -0.0797(4) 0.2249(4) 0.0363(17) Uani 1 1 d . . . . .
H13A H 0.541258 -0.041748 0.183876 0.054 Uiso 1 1 calc R U . . .
H13B H 0.545854 -0.133230 0.221509 0.054 Uiso 1 1 calc R U . . .
H13C H 0.577027 -0.091190 0.260346 0.054 Uiso 1 1 calc R U . . .
C14 C 0.3851(4) -0.0178(5) 0.1807(4) 0.0389(18) Uani 1 1 d . . . . .
H14A H 0.327831 0.008029 0.188618 0.058 Uiso 1 1 calc R U . . .
H14B H 0.396435 -0.070578 0.175443 0.058 Uiso 1 1 calc R U . . .
H14C H 0.391298 0.021661 0.141041 0.058 Uiso 1 1 calc R U . . .
C15 C 0.2633(4) 0.2042(4) 0.3063(3) 0.0221(13) Uani 1 1 d . . . . .
H15 H 0.216567 0.205083 0.281072 0.026 Uiso 1 1 calc R U . . .
C16 C 0.2334(4) 0.0943(4) 0.3958(3) 0.0233(13) Uani 1 1 d . . . . .
C17 C 0.2740(4) 0.1458(4) 0.3772(3) 0.0227(13) Uani 1 1 d . . . . .
C18 C 0.3266(4) 0.1430(4) 0.4248(3) 0.0234(13) Uani 1 1 d . . . . .
H18 H 0.357083 0.174695 0.411777 0.028 Uiso 1 1 calc R U . . .
C19 C 0.3364(4) 0.0960(4) 0.4903(3) 0.0253(14) Uani 1 1 d . . . . .
C20 C 0.2932(4) 0.0472(4) 0.5070(3) 0.0292(15) Uani 1 1 d . . . . .
H20 H 0.299876 0.013383 0.551642 0.035 Uiso 1 1 calc R U . . .
C21 C 0.2409(4) 0.0454(4) 0.4619(3) 0.0273(14) Uani 1 1 d . . . . .
C22 C 0.3905(4) 0.0959(4) 0.5434(3) 0.0287(14) Uani 1 1 d . . . . .
C23 C 0.4275(5) 0.1575(5) 0.5151(3) 0.0407(18) Uani 1 1 d . . . . .
H23A H 0.461650 0.155829 0.550345 0.061 Uiso 1 1 calc R U . . .
H23B H 0.462454 0.140814 0.484130 0.061 Uiso 1 1 calc R U . . .
H23C H 0.382010 0.215192 0.492779 0.061 Uiso 1 1 calc R U . . .
C24 C 0.3366(4) 0.1222(4) 0.5927(3) 0.0363(17) Uani 1 1 d . . . . .
H24A H 0.371061 0.122123 0.626805 0.054 Uiso 1 1 calc R U . . .
H24B H 0.290076 0.179236 0.570345 0.054 Uiso 1 1 calc R U . . .
H24C H 0.314321 0.081791 0.612305 0.054 Uiso 1 1 calc R U . . .
C25 C 0.4632(4) 0.0065(4) 0.5805(3) 0.0397(18) Uani 1 1 d . . . . .
H25A H 0.496989 0.007886 0.614182 0.059 Uiso 1 1 calc R U . . .
H25B H 0.440728 -0.033446 0.600706 0.059 Uiso 1 1 calc R U . . .
H25C H 0.498318 -0.011815 0.550038 0.059 Uiso 1 1 calc R U . . .
C26 C 0.1932(5) -0.0083(5) 0.4839(3) 0.0377(17) Uani 1 1 d . . . . .
C27 C 0.0980(5) 0.0494(5) 0.4615(4) 0.047(2) Uani 1 1 d . . . . .
H27A H 0.080291 0.093419 0.479323 0.071 Uiso 1 1 calc R U . . .
H27B H 0.084865 0.076208 0.413905 0.071 Uiso 1 1 calc R U . . .
H27C H 0.068273 0.015225 0.477078 0.071 Uiso 1 1 calc R U . . .
C28 C 0.2085(6) -0.0532(6) 0.5585(4) 0.059(2) Uani 1 1 d . . . . .
H28A H 0.190631 -0.010679 0.577851 0.088 Uiso 1 1 calc R U . . .
H28B H 0.176416 -0.085358 0.570399 0.088 Uiso 1 1 calc R U . . .
H28C H 0.268307 -0.092059 0.574785 0.088 Uiso 1 1 calc R U . . .
C29 C 0.2224(5) -0.0780(4) 0.4565(4) 0.0432(19) Uani 1 1 d . . . . .
H29A H 0.213626 -0.051863 0.408935 0.065 Uiso 1 1 calc R U . . .
H29B H 0.282051 -0.116667 0.473720 0.065 Uiso 1 1 calc R U . . .
H29C H 0.190161 -0.109966 0.469333 0.065 Uiso 1 1 calc R U . . .
C30 C 0.2388(4) 0.2969(4) 0.2953(3) 0.0217(13) Uani 1 1 d . . . . .
C31 C 0.2125(4) 0.3294(4) 0.3430(3) 0.0218(13) Uani 1 1 d . . . . .
H31 H 0.208165 0.293976 0.383877 0.026 Uiso 1 1 calc R U . . .
C32 C 0.1928(4) 0.4131(4) 0.3311(3) 0.0249(13) Uani 1 1 d . . . . .
H32 H 0.174165 0.434246 0.363905 0.030 Uiso 1 1 calc R U . . .
C33 C 0.1997(4) 0.4669(3) 0.2723(3) 0.0203(13) Uani 1 1 d . . . . .
C34 C 0.2180(4) 0.4366(4) 0.2229(3) 0.0225(13) Uani 1 1 d . . . . .
H34 H 0.217812 0.473412 0.180898 0.027 Uiso 1 1 calc R U . . .
C35 C 0.2367(4) 0.3527(4) 0.2344(3) 0.0229(13) Uani 1 1 d . . . . .
H35 H 0.248249 0.333530 0.199911 0.027 Uiso 1 1 calc R U . . .
C36 C 0.1380(4) 0.6971(4) 0.1661(3) 0.0231(13) Uani 1 1 d . . . . .
C37 C 0.1961(4) 0.6116(4) 0.2016(3) 0.0211(12) Uani 1 1 d . . . . .
C38 C 0.2749(4) 0.5800(4) 0.1844(3) 0.0244(13) Uani 1 1 d . . . . .
H38 H 0.314269 0.522664 0.209077 0.029 Uiso 1 1 calc R U . . .
C39 C 0.2984(4) 0.6281(4) 0.1334(3) 0.0279(14) Uani 1 1 d . . . . .
C40 C 0.2375(4) 0.7120(4) 0.0983(3) 0.0309(15) Uani 1 1 d . . . . .
H40 H 0.251835 0.746049 0.062413 0.037 Uiso 1 1 calc R U . . .
C41 C 0.1581(4) 0.7489(4) 0.1120(3) 0.0253(13) Uani 1 1 d . . . . .
C42 C 0.3869(4) 0.5939(4) 0.1180(4) 0.0418(16) Uani 1 1 d D U . . .
C43 C 0.4110(9) 0.5107(8) 0.1106(9) 0.056(4) Uani 0.638(14) 1 d D U P A 1
H43A H 0.401178 0.471906 0.148444 0.085 Uiso 0.638(14) 1 calc R U P A 1
H43B H 0.377056 0.521240 0.071065 0.085 Uiso 0.638(14) 1 calc R U P A 1
H43C H 0.470390 0.485259 0.107422 0.085 Uiso 0.638(14) 1 calc R U P A 1
C44 C 0.4471(8) 0.5747(11) 0.1781(7) 0.068(4) Uani 0.638(14) 1 d D U P A 1
H44A H 0.433186 0.627423 0.184340 0.102 Uiso 0.638(14) 1 calc R U P A 1
H44B H 0.441186 0.533793 0.216891 0.102 Uiso 0.638(14) 1 calc R U P A 1
H44C H 0.504997 0.550883 0.170957 0.102 Uiso 0.638(14) 1 calc R U P A 1
C45 C 0.4012(10) 0.6564(9) 0.0600(8) 0.082(6) Uani 0.638(14) 1 d D U P A 1
H45A H 0.385090 0.709491 0.066153 0.122 Uiso 0.638(14) 1 calc R U P A 1
H45B H 0.460515 0.631911 0.056519 0.122 Uiso 0.638(14) 1 calc R U P A 1
H45C H 0.367181 0.667892 0.020162 0.122 Uiso 0.638(14) 1 calc R U P A 1
C43X C 0.4372(16) 0.4980(9) 0.1529(14) 0.071(7) Uani 0.362(14) 1 d D U P A 2
H43D H 0.406357 0.470477 0.142597 0.107 Uiso 0.362(14) 1 calc R U P A 2
H43E H 0.491371 0.478827 0.138649 0.107 Uiso 0.362(14) 1 calc R U P A 2
H43F H 0.446407 0.482791 0.199959 0.107 Uiso 0.362(14) 1 calc R U P A 2
C44X C 0.4325(14) 0.6384(16) 0.1327(14) 0.062(6) Uani 0.362(14) 1 d D U P A 2
H44D H 0.398900 0.699982 0.109775 0.094 Uiso 0.362(14) 1 calc R U P A 2
H44E H 0.441649 0.624122 0.179673 0.094 Uiso 0.362(14) 1 calc R U P A 2
H44F H 0.486614 0.620158 0.118363 0.094 Uiso 0.362(14) 1 calc R U P A 2
C45X C 0.3792(13) 0.6149(17) 0.0439(7) 0.052(5) Uani 0.362(14) 1 d D U P A 2
H45D H 0.349735 0.586988 0.032204 0.078 Uiso 0.362(14) 1 calc R U P A 2
H45E H 0.347700 0.676465 0.019937 0.078 Uiso 0.362(14) 1 calc R U P A 2
H45F H 0.435198 0.594404 0.032828 0.078 Uiso 0.362(14) 1 calc R U P A 2
C46 C 0.0955(4) 0.8414(4) 0.0706(3) 0.0282(14) Uani 1 1 d . . . . .
C47 C 0.0764(4) 0.8960(4) 0.1120(3) 0.0372(17) Uani 1 1 d . . . . .
H47A H 0.038370 0.955341 0.084581 0.056 Uiso 1 1 calc R U . . .
H47B H 0.128633 0.891971 0.129711 0.056 Uiso 1 1 calc R U . . .
H47C H 0.049948 0.875052 0.147760 0.056 Uiso 1 1 calc R U . . .
C48 C 0.0160(4) 0.8451(4) 0.0419(3) 0.0328(16) Uani 1 1 d . . . . .
H48A H -0.023714 0.904328 0.015499 0.049 Uiso 1 1 calc R U . . .
H48B H -0.009448 0.821330 0.077202 0.049 Uiso 1 1 calc R U . . .
H48C H 0.030001 0.812116 0.014588 0.049 Uiso 1 1 calc R U . . .
C49 C 0.1311(5) 0.8820(4) 0.0137(4) 0.0446(19) Uani 1 1 d . . . . .
H49A H 0.143893 0.850266 -0.014561 0.067 Uiso 1 1 calc R U . . .
H49B H 0.182404 0.880548 0.030529 0.067 Uiso 1 1 calc R U . . .
H49C H 0.089784 0.941025 -0.011270 0.067 Uiso 1 1 calc R U . . .
C50 C 0.1828(4) 0.5563(3) 0.2652(3) 0.0190(12) Uani 1 1 d . . . . .
H50 H 0.123376 0.586884 0.269849 0.023 Uiso 1 1 calc R U . . .
C51 C 0.2150(4) 0.6284(4) 0.3297(3) 0.0225(13) Uani 1 1 d . . . . .
C52 C 0.2393(4) 0.5538(4) 0.3181(3) 0.0222(13) Uani 1 1 d . . . . .
C53 C 0.3192(4) 0.4878(4) 0.3444(3) 0.0221(13) Uani 1 1 d . . . . .
H53 H 0.335255 0.437228 0.336996 0.026 Uiso 1 1 calc R U . . .
C54 C 0.3765(4) 0.4942(4) 0.3815(3) 0.0264(14) Uani 1 1 d . . . . .
C55 C 0.3505(4) 0.5703(4) 0.3912(3) 0.0305(15) Uani 1 1 d . . . . .
H55 H 0.389338 0.575412 0.416302 0.037 Uiso 1 1 calc R U . . .
C56 C 0.2708(4) 0.6383(4) 0.3659(3) 0.0271(14) Uani 1 1 d . . . . .
C57 C 0.4665(4) 0.4222(4) 0.4107(3) 0.0320(15) Uani 1 1 d . . . . .
C58 C 0.4865(4) 0.3517(4) 0.3858(4) 0.0415(18) Uani 1 1 d . . . . .
H58A H 0.446084 0.329004 0.396336 0.062 Uiso 1 1 calc R U . . .
H58B H 0.482962 0.374635 0.338508 0.062 Uiso 1 1 calc R U . . .
H58C H 0.543145 0.306079 0.406454 0.062 Uiso 1 1 calc R U . . .
C59 C 0.4751(5) 0.3821(6) 0.4849(4) 0.058(2) Uani 1 1 d . . . . .
H59A H 0.462654 0.425582 0.502763 0.087 Uiso 1 1 calc R U . . .
H59B H 0.435625 0.358175 0.495499 0.087 Uiso 1 1 calc R U . . .
H59C H 0.532338 0.336824 0.503886 0.087 Uiso 1 1 calc R U . . .
C60 C 0.5301(4) 0.4569(5) 0.3938(4) 0.046(2) Uani 1 1 d . . . . .
H60A H 0.517811 0.502254 0.409572 0.070 Uiso 1 1 calc R U . . .
H60B H 0.586650 0.411059 0.414457 0.070 Uiso 1 1 calc R U . . .
H60C H 0.526467 0.479615 0.346511 0.070 Uiso 1 1 calc R U . . .
C61 C 0.2469(4) 0.7236(4) 0.3730(4) 0.0374(17) Uani 1 1 d . . . . .
C62 C 0.2230(5) 0.7951(4) 0.3055(4) 0.048(2) Uani 1 1 d . . . . .
H62A H 0.268487 0.779747 0.281100 0.072 Uiso 1 1 calc R U . . .
H62B H 0.213479 0.847768 0.310202 0.072 Uiso 1 1 calc R U . . .
H62C H 0.171742 0.803541 0.282024 0.072 Uiso 1 1 calc R U . . .
C63 C 0.1732(5) 0.7434(5) 0.4103(4) 0.047(2) Uani 1 1 d . . . . .
H63A H 0.125410 0.745352 0.387291 0.070 Uiso 1 1 calc R U . . .
H63B H 0.157075 0.798524 0.413084 0.070 Uiso 1 1 calc R U . . .
H63C H 0.190359 0.699054 0.454274 0.070 Uiso 1 1 calc R U . . .
C64 C 0.3203(5) 0.7202(5) 0.4110(4) 0.052(2) Uani 1 1 d . . . . .
H64A H 0.335774 0.676131 0.454914 0.077 Uiso 1 1 calc R U . . .
H64B H 0.303879 0.775350 0.413603 0.077 Uiso 1 1 calc R U . . .
H64C H 0.368271 0.706852 0.388614 0.077 Uiso 1 1 calc R U . . .
C65 C -0.0561(4) 0.6566(3) 0.3628(3) 0.0223(13) Uani 1 1 d . . . . .
C66 C -0.0873(4) 0.6211(3) 0.3302(3) 0.0215(13) Uani 1 1 d . . . . .
C67 C -0.1501(4) 0.5997(4) 0.3518(3) 0.0244(13) Uani 1 1 d . . . . .
H67 H -0.171720 0.576961 0.328608 0.029 Uiso 1 1 calc R U . . .
C68 C -0.1824(4) 0.6103(4) 0.4063(3) 0.0244(13) Uani 1 1 d . . . . .
C69 C -0.1488(4) 0.6445(4) 0.4382(3) 0.0244(13) Uani 1 1 d . . . . .
H69 H -0.169216 0.651147 0.476010 0.029 Uiso 1 1 calc R U . . .
C70 C -0.0879(4) 0.6694(4) 0.4187(3) 0.0230(13) Uani 1 1 d . . . . .
C71 C -0.2546(4) 0.5901(4) 0.4271(3) 0.0286(14) Uani 1 1 d . . . . .
C72 C -0.2540(5) 0.5185(4) 0.4090(4) 0.0392(17) Uani 1 1 d . . . . .
H72A H -0.301025 0.507716 0.423150 0.059 Uiso 1 1 calc R U . . .
H72B H -0.259159 0.535577 0.361738 0.059 Uiso 1 1 calc R U . . .
H72C H -0.201259 0.466735 0.430476 0.059 Uiso 1 1 calc R U . . .
C73 C -0.3374(4) 0.6713(4) 0.3913(3) 0.0354(16) Uani 1 1 d . . . . .
H73A H -0.384852 0.660280 0.403758 0.053 Uiso 1 1 calc R U . . .
H73B H -0.339641 0.717297 0.403216 0.053 Uiso 1 1 calc R U . . .
H73C H -0.340184 0.687994 0.344245 0.053 Uiso 1 1 calc R U . . .
C74 C -0.2499(4) 0.5617(4) 0.5011(3) 0.0355(16) Uani 1 1 d . . . . .
H74A H -0.296704 0.549210 0.513241 0.053 Uiso 1 1 calc R U . . .
H74B H -0.196903 0.510631 0.523270 0.053 Uiso 1 1 calc R U . . .
H74C H -0.253240 0.607246 0.514097 0.053 Uiso 1 1 calc R U . . .
C75 C -0.0542(4) 0.7066(4) 0.4568(3) 0.0251(14) Uani 1 1 d . . . . .
C76 C -0.0974(4) 0.7133(4) 0.5156(3) 0.0324(15) Uani 1 1 d . . . . .
H76A H -0.157580 0.750599 0.500390 0.049 Uiso 1 1 calc R U . . .
H76B H -0.088115 0.656719 0.545223 0.049 Uiso 1 1 calc R U . . .
H76C H -0.073776 0.736878 0.538514 0.049 Uiso 1 1 calc R U . . .
C77 C 0.0392(4) 0.6479(4) 0.4838(3) 0.0338(16) Uani 1 1 d . . . . .
H77A H 0.060921 0.671356 0.508057 0.051 Uiso 1 1 calc R U . . .
H77B H 0.047046 0.591523 0.512854 0.051 Uiso 1 1 calc R U . . .
H77C H 0.069340 0.643027 0.447808 0.051 Uiso 1 1 calc R U . . .
C78 C -0.0699(4) 0.7974(4) 0.4133(3) 0.0317(15) Uani 1 1 d . . . . .
H78A H -0.130028 0.833541 0.396699 0.048 Uiso 1 1 calc R U . . .
H78B H -0.049512 0.820420 0.438879 0.048 Uiso 1 1 calc R U . . .
H78C H -0.040092 0.795793 0.376748 0.048 Uiso 1 1 calc R U . . .
C79 C -0.0619(4) 0.6140(3) 0.2666(3) 0.0218(13) Uani 1 1 d . . . . .
H79 H -0.013828 0.627723 0.260033 0.026 Uiso 1 1 calc R U . . .
C80 C -0.1474(4) 0.7700(4) 0.1963(3) 0.0221(13) Uani 1 1 d . . . . .
C81 C -0.1368(4) 0.6866(4) 0.2137(3) 0.0203(12) Uani 1 1 d . . . . .
C82 C -0.1998(4) 0.6742(4) 0.1907(3) 0.0233(13) Uani 1 1 d . . . . .
H82 H -0.191367 0.617743 0.201181 0.028 Uiso 1 1 calc R U . . .
C83 C -0.2754(4) 0.7417(4) 0.1527(3) 0.0256(14) Uani 1 1 d . . . . .
C84 C -0.2845(4) 0.8242(4) 0.1369(3) 0.0246(13) Uani 1 1 d . . . . .
H84 H -0.335547 0.871127 0.110953 0.030 Uiso 1 1 calc R U . . .
C85 C -0.2221(4) 0.8405(4) 0.1574(3) 0.0224(13) Uani 1 1 d . . . . .
C86 C -0.3448(4) 0.7243(4) 0.1318(3) 0.0294(14) Uani 1 1 d . . . . .
C87 C -0.3758(4) 0.6841(5) 0.1928(4) 0.0385(17) Uani 1 1 d . . . . .
H87A H -0.420388 0.672666 0.179917 0.058 Uiso 1 1 calc R U . . .
H87B H -0.329210 0.630731 0.222343 0.058 Uiso 1 1 calc R U . . .
H87C H -0.397578 0.723308 0.215002 0.058 Uiso 1 1 calc R U . . .
C88 C -0.3106(4) 0.6618(4) 0.0971(3) 0.0379(17) Uani 1 1 d . . . . .
H88A H -0.355543 0.650992 0.083853 0.057 Uiso 1 1 calc R U . . .
H88B H -0.290259 0.686662 0.058525 0.057 Uiso 1 1 calc R U . . .
H88C H -0.264569 0.608205 0.126848 0.057 Uiso 1 1 calc R U . . .
C89 C -0.4199(4) 0.8059(5) 0.0846(4) 0.0445(19) Uani 1 1 d . . . . .
H89A H -0.462719 0.791711 0.072600 0.067 Uiso 1 1 calc R U . . .
H89B H -0.443619 0.846000 0.105878 0.067 Uiso 1 1 calc R U . . .
H89C H -0.401196 0.831837 0.045451 0.067 Uiso 1 1 calc R U . . .
C90 C -0.2370(4) 0.9329(4) 0.1416(3) 0.0273(14) Uani 1 1 d . . . . .
C91 C -0.1681(4) 0.9493(4) 0.1082(4) 0.0409(18) Uani 1 1 d . . . . .
H91A H -0.113477 0.908364 0.136206 0.061 Uiso 1 1 calc R U . . .
H91B H -0.169146 0.942904 0.066612 0.061 Uiso 1 1 calc R U . . .
H91C H -0.177802 1.007095 0.100564 0.061 Uiso 1 1 calc R U . . .
C92 C -0.2388(4) 0.9470(4) 0.2054(4) 0.0361(17) Uani 1 1 d . . . . .
H92A H -0.282951 0.936376 0.226461 0.054 Uiso 1 1 calc R U . . .
H92B H -0.184563 0.907801 0.234481 0.054 Uiso 1 1 calc R U . . .
H92C H -0.250090 1.005620 0.196072 0.054 Uiso 1 1 calc R U . . .
C93 C -0.3204(4) 0.9989(4) 0.0954(3) 0.0365(16) Uani 1 1 d . . . . .
H93A H -0.366427 0.990701 0.114891 0.055 Uiso 1 1 calc R U . . .
H93B H -0.328380 1.056117 0.087867 0.055 Uiso 1 1 calc R U . . .
H93C H -0.319723 0.991927 0.053915 0.055 Uiso 1 1 calc R U . . .
C94 C -0.0347(4) 0.5286(4) 0.2614(3) 0.0218(13) Uani 1 1 d . . . . .
C95 C -0.0159(4) 0.5230(4) 0.2024(3) 0.0242(13) Uani 1 1 d . . . . .
H95 H -0.017617 0.571012 0.167935 0.029 Uiso 1 1 calc R U . . .
C96 C 0.0052(4) 0.4486(4) 0.1927(3) 0.0241(13) Uani 1 1 d . . . . .
H96 H 0.017035 0.446808 0.151677 0.029 Uiso 1 1 calc R U . . .
C97 C 0.0094(4) 0.3766(4) 0.2424(3) 0.0202(12) Uani 1 1 d . . . . .
C98 C -0.0035(4) 0.3804(4) 0.3030(3) 0.0225(13) Uani 1 1 d . . . . .
H98 H 0.002652 0.331058 0.338490 0.027 Uiso 1 1 calc R U . . .
C99 C -0.0254(4) 0.4557(4) 0.3121(3) 0.0238(13) Uani 1 1 d . . . . .
H99 H -0.033998 0.456836 0.353738 0.029 Uiso 1 1 calc R U . . .
C100 C 0.0262(4) 0.2950(3) 0.2327(3) 0.0181(12) Uani 1 1 d . . . . .
H100 H 0.082894 0.250171 0.258357 0.022 Uiso 1 1 calc R U . . .
C101 C -0.0153(4) 0.1779(3) 0.2634(3) 0.0198(12) Uani 1 1 d . . . . .
C102 C -0.0364(4) 0.2618(4) 0.2562(3) 0.0201(12) Uani 1 1 d . . . . .
C103 C -0.1166(4) 0.3131(4) 0.2605(3) 0.0283(14) Uani 1 1 d . . . . .
H103 H -0.131468 0.369784 0.255442 0.034 Uiso 1 1 calc R U . . .
C104 C -0.1761(4) 0.2839(4) 0.2720(4) 0.0370(17) Uani 1 1 d . . . . .
C105 C -0.1538(4) 0.2014(4) 0.2761(4) 0.0353(16) Uani 1 1 d . . . . .
H105 H -0.194928 0.181805 0.282727 0.042 Uiso 1 1 calc R U . . .
C106 C -0.0747(4) 0.1470(4) 0.2709(3) 0.0249(13) Uani 1 1 d . . . . .
C107 C -0.0536(4) 0.0588(4) 0.2711(3) 0.0271(14) Uani 1 1 d D . . . .
C108 C -0.0220(4) 0.0530(4) 0.2080(3) 0.0347(16) Uani 1 1 d D . . . .
H10D H -0.062198 0.101721 0.170380 0.052 Uiso 1 1 calc R U . . .
H10E H -0.016175 0.000284 0.205353 0.052 Uiso 1 1 calc R U . . .
H10F H 0.032473 0.053194 0.208254 0.052 Uiso 1 1 calc R U . . .
C109 C 0.0131(4) -0.0118(4) 0.3309(3) 0.0350(16) Uani 1 1 d D . . . .
H10G H 0.023250 -0.067386 0.331768 0.053 Uiso 1 1 calc R U . . .
H10H H -0.006726 -0.006139 0.370586 0.053 Uiso 1 1 calc R U . . .
H10I H 0.065257 -0.006889 0.328400 0.053 Uiso 1 1 calc R U . . .
C110 C -0.1310(4) 0.0427(4) 0.2737(4) 0.0348(16) Uani 1 1 d D . . . .
H11G H -0.174239 0.085831 0.235560 0.052 Uiso 1 1 calc R U . . .
H11H H -0.152805 0.045791 0.313335 0.052 Uiso 1 1 calc R U . . .
H11I H -0.115047 -0.013793 0.273807 0.052 Uiso 1 1 calc R U . . .
C111 C -0.2704(7) 0.3426(7) 0.2659(6) 0.040(3) Uani 0.651(11) 1 d D U P B 1
C112 C -0.3000(10) 0.2970(9) 0.3257(7) 0.057(4) Uani 0.651(11) 1 d D U P B 1
H11A H -0.264937 0.283855 0.365607 0.086 Uiso 0.651(11) 1 calc R U P B 1
H11B H -0.358484 0.334080 0.325320 0.086 Uiso 0.651(11) 1 calc R U P B 1
H11C H -0.295458 0.244239 0.324047 0.086 Uiso 0.651(11) 1 calc R U P B 1
C113 C -0.3246(8) 0.3636(8) 0.2032(6) 0.062(4) Uani 0.651(11) 1 d D U P B 1
H11D H -0.305358 0.392459 0.165709 0.093 Uiso 0.651(11) 1 calc R U P B 1
H11E H -0.320072 0.311017 0.201259 0.093 Uiso 0.651(11) 1 calc R U P B 1
H11F H -0.383098 0.400858 0.202532 0.093 Uiso 0.651(11) 1 calc R U P B 1
C114 C -0.2794(13) 0.4251(8) 0.2725(9) 0.065(4) Uani 0.651(11) 1 d D U P B 1
H11J H -0.244108 0.409952 0.312980 0.098 Uiso 0.651(11) 1 calc R U P B 1
H11K H -0.261647 0.456756 0.235461 0.098 Uiso 0.651(11) 1 calc R U P B 1
H11L H -0.337942 0.460347 0.273201 0.098 Uiso 0.651(11) 1 calc R U P B 1
C11X C -0.2545(13) 0.3394(13) 0.2960(10) 0.048(5) Uani 0.349(11) 1 d D U P B 2
C12X C -0.3217(16) 0.3100(18) 0.2916(15) 0.059(6) Uani 0.349(11) 1 d D U P B 2
H12D H -0.301068 0.250806 0.321943 0.089 Uiso 0.349(11) 1 calc R U P B 2
H12E H -0.373016 0.345981 0.302777 0.089 Uiso 0.349(11) 1 calc R U P B 2
H12F H -0.333770 0.314562 0.247159 0.089 Uiso 0.349(11) 1 calc R U P B 2
C13X C -0.289(3) 0.4320(18) 0.2479(16) 0.080(9) Uani 0.349(11) 1 d D U P B 2
H13D H -0.300234 0.435661 0.203685 0.120 Uiso 0.349(11) 1 calc R U P B 2
H13E H -0.340953 0.467064 0.258928 0.120 Uiso 0.349(11) 1 calc R U P B 2
H13F H -0.247680 0.452356 0.250422 0.120 Uiso 0.349(11) 1 calc R U P B 2
C14X C -0.2350(17) 0.3279(18) 0.3670(10) 0.086(8) Uani 0.349(11) 1 d D U P B 2
H14D H -0.213259 0.267759 0.395571 0.129 Uiso 0.349(11) 1 calc R U P B 2
H14E H -0.193019 0.346893 0.371076 0.129 Uiso 0.349(11) 1 calc R U P B 2
H14F H -0.286293 0.361602 0.379582 0.129 Uiso 0.349(11) 1 calc R U P B 2
C115 C 0.0913(4) 0.2494(4) 0.1405(3) 0.0225(13) Uani 1 1 d . . . . .
C116 C 0.0261(4) 0.3036(4) 0.1619(3) 0.0199(12) Uani 1 1 d . . . . .
C117 C -0.0468(4) 0.3666(4) 0.1167(3) 0.0239(13) Uani 1 1 d . . . . .
H117 H -0.092483 0.401210 0.131406 0.029 Uiso 1 1 calc R U . . .
C118 C -0.0546(4) 0.3802(4) 0.0512(3) 0.0253(13) Uani 1 1 d . . . . .
C119 C 0.0145(4) 0.3279(4) 0.0320(3) 0.0296(14) Uani 1 1 d . . . . .
H119 H 0.011020 0.337192 -0.012811 0.036 Uiso 1 1 calc R U . . .
C120 C 0.0873(4) 0.2637(4) 0.0741(3) 0.0261(14) Uani 1 1 d . . . . .
C121 C -0.1343(4) 0.4491(4) 0.0018(3) 0.0319(15) Uani 1 1 d . . . . .
C122 C -0.2011(5) 0.5000(5) 0.0328(4) 0.055(2) Uani 1 1 d . . . . .
H12G H -0.216353 0.461667 0.066748 0.082 Uiso 1 1 calc R U . . .
H12H H -0.250730 0.542997 -0.000507 0.082 Uiso 1 1 calc R U . . .
H12I H -0.179034 0.528010 0.052040 0.082 Uiso 1 1 calc R U . . .
C123 C -0.1122(5) 0.5107(5) -0.0517(4) 0.0469(19) Uani 1 1 d . . . . .
H12J H -0.163260 0.555977 -0.082572 0.070 Uiso 1 1 calc R U . . .
H12K H -0.072863 0.479845 -0.074516 0.070 Uiso 1 1 calc R U . . .
H12L H -0.086382 0.535593 -0.031988 0.070 Uiso 1 1 calc R U . . .
C124 C -0.1709(5) 0.4075(5) -0.0293(4) 0.0448(19) Uani 1 1 d . . . . .
H12M H -0.181133 0.364861 0.004845 0.067 Uiso 1 1 calc R U . . .
H12N H -0.131260 0.380142 -0.053746 0.067 Uiso 1 1 calc R U . . .
H12O H -0.223796 0.451015 -0.058829 0.067 Uiso 1 1 calc R U . . .
C125 C 0.1617(4) 0.2094(4) 0.0484(3) 0.0294(15) Uani 1 1 d . . . . .
C126 C 0.2416(4) 0.2125(5) 0.0699(3) 0.0363(16) Uani 1 1 d . . . . .
H12P H 0.287135 0.183093 0.050104 0.054 Uiso 1 1 calc R U . . .
H12Q H 0.257722 0.184662 0.117373 0.054 Uiso 1 1 calc R U . . .
H12R H 0.230832 0.271855 0.055879 0.054 Uiso 1 1 calc R U . . .
C127 C 0.1746(4) 0.1167(4) 0.0744(3) 0.0380(17) Uani 1 1 d . . . . .
H12S H 0.124002 0.115860 0.058739 0.057 Uiso 1 1 calc R U . . .
H12T H 0.185658 0.092953 0.122007 0.057 Uiso 1 1 calc R U . . .
H12U H 0.222246 0.082509 0.058720 0.057 Uiso 1 1 calc R U . . .
C128 C 0.1450(5) 0.2434(5) -0.0260(3) 0.0426(19) Uani 1 1 d . . . . .
H12V H 0.193748 0.209191 -0.040757 0.064 Uiso 1 1 calc R U . . .
H12W H 0.134864 0.302659 -0.044022 0.064 Uiso 1 1 calc R U . . .
H12X H 0.095733 0.239935 -0.040954 0.064 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O1 1.705(4) . ?
W1 O2 1.888(4) . ?
W1 O9 1.891(4) . ?
W1 O3 1.918(4) . ?
W1 O10 1.932(4) . ?
W2 O6 1.710(4) . ?
W2 O8 1.866(4) . ?
W2 O5 1.869(4) . ?
W2 O7 1.922(4) . ?
W2 O4 1.934(4) . ?
O2 C1 1.362(7) . ?
O3 C16 1.373(7) . ?
O4 C36 1.391(7) . ?
O5 C51 1.372(7) . ?
O7 C65 1.375(7) . ?
O8 C80 1.385(7) . ?
O9 C101 1.356(7) . ?
O10 C115 1.370(7) . ?
C1 C2 1.403(7) . ?
C1 C6 1.417(8) . ?
C2 C3 1.393(8) . ?
C2 C15 1.543(8) . ?
C3 C4 1.393(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.405(8) . ?
C4 C7 1.536(9) . ?
C5 C6 1.379(9) . ?
C5 H5 0.9500 . ?
C6 C11 1.556(8) . ?
C7 C9 1.515(10) . ?
C7 C8 1.521(9) . ?
C7 C10 1.549(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.534(8) . ?
C11 C14 1.538(9) . ?
C11 C12 1.541(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.532(8) . ?
C15 C30 1.539(7) . ?
C15 H15 1.0000 . ?
C16 C17 1.406(8) . ?
C16 C21 1.409(8) . ?
C17 C18 1.393(8) . ?
C18 C19 1.382(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.403(9) . ?
C19 C22 1.529(8) . ?
C20 C21 1.394(8) . ?
C20 H20 0.9500 . ?
C21 C26 1.550(9) . ?
C22 C23 1.531(9) . ?
C22 C25 1.540(9) . ?
C22 C24 1.542(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C29 1.539(9) . ?
C26 C28 1.541(10) . ?
C26 C27 1.544(11) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C35 1.385(8) . ?
C30 C31 1.398(7) . ?
C31 C32 1.387(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(7) . ?
C33 C50 1.532(7) . ?
C34 C35 1.399(8) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.408(8) . ?
C36 C41 1.422(8) . ?
C37 C38 1.396(8) . ?
C37 C50 1.530(8) . ?
C38 C39 1.381(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.401(9) . ?
C39 C42 1.532(9) . ?
C40 C41 1.385(9) . ?
C40 H40 0.9500 . ?
C41 C46 1.535(8) . ?
C42 C44X 1.508(17) . ?
C42 C43 1.513(11) . ?
C42 C43X 1.522(14) . ?
C42 C45 1.525(11) . ?
C42 C45X 1.551(14) . ?
C42 C44 1.555(14) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C43X H43D 0.9800 . ?
C43X H43E 0.9800 . ?
C43X H43F 0.9800 . ?
C44X H44D 0.9800 . ?
C44X H44E 0.9800 . ?
C44X H44F 0.9800 . ?
C45X H45D 0.9800 . ?
C45X H45E 0.9800 . ?
C45X H45F 0.9800 . ?
C46 C48 1.528(9) . ?
C46 C49 1.533(9) . ?
C46 C47 1.551(9) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C52 1.531(8) . ?
C50 H50 1.0000 . ?
C51 C56 1.398(8) . ?
C51 C52 1.407(7) . ?
C52 C53 1.383(8) . ?
C53 C54 1.390(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.408(8) . ?
C54 C57 1.542(9) . ?
C55 C56 1.391(9) . ?
C55 H55 0.9500 . ?
C56 C61 1.550(8) . ?
C57 C58 1.528(9) . ?
C57 C60 1.532(10) . ?
C57 C59 1.538(10) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C64 1.530(9) . ?
C61 C62 1.535(11) . ?
C61 C63 1.546(10) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.398(8) . ?
C65 C70 1.431(8) . ?
C66 C67 1.387(8) . ?
C66 C79 1.527(8) . ?
C67 C68 1.391(8) . ?
C67 H67 0.9500 . ?
C68 C69 1.396(8) . ?
C68 C71 1.532(9) . ?
C69 C70 1.379(8) . ?
C69 H69 0.9500 . ?
C70 C75 1.539(8) . ?
C71 C74 1.538(9) . ?
C71 C72 1.539(9) . ?
C71 C73 1.545(9) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C77 1.530(9) . ?
C75 C78 1.542(9) . ?
C75 C76 1.545(8) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C94 1.523(7) . ?
C79 C81 1.536(8) . ?
C79 H79 1.0000 . ?
C80 C85 1.407(8) . ?
C80 C81 1.410(8) . ?
C81 C82 1.381(8) . ?
C82 C83 1.395(9) . ?
C82 H82 0.9500 . ?
C83 C84 1.407(8) . ?
C83 C86 1.528(8) . ?
C84 C85 1.398(8) . ?
C84 H84 0.9500 . ?
C85 C90 1.554(8) . ?
C86 C89 1.543(9) . ?
C86 C87 1.545(9) . ?
C86 C88 1.551(8) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C91 1.533(9) . ?
C90 C93 1.534(9) . ?
C90 C92 1.538(9) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C99 1.385(8) . ?
C94 C95 1.391(8) . ?
C95 C96 1.388(8) . ?
C95 H95 0.9500 . ?
C96 C97 1.394(8) . ?
C96 H96 0.9500 . ?
C97 C98 1.395(8) . ?
C97 C100 1.535(7) . ?
C98 C99 1.397(7) . ?
C98 H98 0.9500 . ?
C99 H99 0.9500 . ?
C100 C102 1.520(8) . ?
C100 C116 1.533(7) . ?
C100 H100 1.0000 . ?
C101 C106 1.403(8) . ?
C101 C102 1.412(7) . ?
C102 C103 1.378(8) . ?
C103 C104 1.385(9) . ?
C103 H103 0.9500 . ?
C104 C105 1.402(8) . ?
C104 C111 1.552(13) . ?
C104 C11X 1.58(2) . ?
C105 C106 1.388(8) . ?
C105 H105 0.9500 . ?
C106 C107 1.542(8) . ?
C107 C109 1.540(9) . ?
C107 C110 1.542(8) . ?
C107 C108 1.544(8) . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
C109 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C109 H10I 0.9800 . ?
C110 H11G 0.9800 . ?
C110 H11H 0.9800 . ?
C110 H11I 0.9800 . ?
C111 C113 1.528(14) . ?
C111 C112 1.548(12) . ?
C111 C114 1.558(12) . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?
C11X C13X 1.533(18) . ?
C11X C14X 1.542(15) . ?
C11X C12X 1.545(15) . ?
C12X H12D 0.9800 . ?
C12X H12E 0.9800 . ?
C12X H12F 0.9800 . ?
C13X H13D 0.9800 . ?
C13X H13E 0.9800 . ?
C13X H13F 0.9800 . ?
C14X H14D 0.9800 . ?
C14X H14E 0.9800 . ?
C14X H14F 0.9800 . ?
C115 C116 1.404(8) . ?
C115 C120 1.409(8) . ?
C116 C117 1.402(8) . ?
C117 C118 1.390(8) . ?
C117 H117 0.9500 . ?
C118 C119 1.399(8) . ?
C118 C121 1.533(9) . ?
C119 C120 1.379(9) . ?
C119 H119 0.9500 . ?
C120 C125 1.554(8) . ?
C121 C122 1.528(9) . ?
C121 C123 1.535(10) . ?
C121 C124 1.536(9) . ?
C122 H12G 0.9800 . ?
C122 H12H 0.9800 . ?
C122 H12I 0.9800 . ?
C123 H12J 0.9800 . ?
C123 H12K 0.9800 . ?
C123 H12L 0.9800 . ?
C124 H12M 0.9800 . ?
C124 H12N 0.9800 . ?
C124 H12O 0.9800 . ?
C125 C128 1.532(9) . ?
C125 C126 1.545(9) . ?
C125 C127 1.551(9) . ?
C126 H12P 0.9800 . ?
C126 H12Q 0.9800 . ?
C126 H12R 0.9800 . ?
C127 H12S 0.9800 . ?
C127 H12T 0.9800 . ?
C127 H12U 0.9800 . ?
C128 H12V 0.9800 . ?
C128 H12W 0.9800 . ?
C128 H12X 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 W1 O2 93.43(18) . . ?
O1 W1 O9 93.72(17) . . ?
O2 W1 O9 172.84(16) . . ?
O1 W1 O3 116.58(19) . . ?
O2 W1 O3 89.82(17) . . ?
O9 W1 O3 87.31(17) . . ?
O1 W1 O10 117.45(18) . . ?
O2 W1 O10 86.63(18) . . ?
O9 W1 O10 89.74(17) . . ?
O3 W1 O10 125.97(16) . . ?
O6 W2 O8 95.02(18) . . ?
O6 W2 O5 95.47(18) . . ?
O8 W2 O5 169.51(16) . . ?
O6 W2 O7 111.45(18) . . ?
O8 W2 O7 90.16(18) . . ?
O5 W2 O7 86.34(18) . . ?
O6 W2 O4 113.08(18) . . ?
O8 W2 O4 86.43(17) . . ?
O5 W2 O4 89.13(17) . . ?
O7 W2 O4 135.47(16) . . ?
C1 O2 W1 151.9(4) . . ?
C16 O3 W1 138.0(4) . . ?
C36 O4 W2 134.1(3) . . ?
C51 O5 W2 158.0(4) . . ?
C65 O7 W2 137.3(4) . . ?
C80 O8 W2 156.1(4) . . ?
C101 O9 W1 155.4(3) . . ?
C115 O10 W1 135.2(4) . . ?
O2 C1 C2 118.2(5) . . ?
O2 C1 C6 119.9(5) . . ?
C2 C1 C6 121.8(6) . . ?
C3 C2 C1 118.7(5) . . ?
C3 C2 C15 123.2(5) . . ?
C1 C2 C15 118.0(5) . . ?
C2 C3 C4 121.6(5) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 117.3(6) . . ?
C3 C4 C7 121.7(5) . . ?
C5 C4 C7 121.1(5) . . ?
C6 C5 C4 124.2(6) . . ?
C6 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
C5 C6 C1 116.1(5) . . ?
C5 C6 C11 122.4(5) . . ?
C1 C6 C11 121.4(5) . . ?
C9 C7 C8 109.2(7) . . ?
C9 C7 C4 110.8(6) . . ?
C8 C7 C4 112.0(6) . . ?
C9 C7 C10 107.7(6) . . ?
C8 C7 C10 108.5(7) . . ?
C4 C7 C10 108.5(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C14 107.5(5) . . ?
C13 C11 C12 107.4(5) . . ?
C14 C11 C12 110.3(6) . . ?
C13 C11 C6 111.0(5) . . ?
C14 C11 C6 110.4(5) . . ?
C12 C11 C6 110.1(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 C30 114.7(5) . . ?
C17 C15 C2 108.2(5) . . ?
C30 C15 C2 113.1(5) . . ?
C17 C15 H15 106.8 . . ?
C30 C15 H15 106.8 . . ?
C2 C15 H15 106.8 . . ?
O3 C16 C17 120.6(5) . . ?
O3 C16 C21 118.5(5) . . ?
C17 C16 C21 120.7(5) . . ?
C18 C17 C16 118.7(6) . . ?
C18 C17 C15 118.8(5) . . ?
C16 C17 C15 122.5(5) . . ?
C19 C18 C17 122.8(6) . . ?
C19 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C18 C19 C20 116.5(6) . . ?
C18 C19 C22 123.4(6) . . ?
C20 C19 C22 120.1(6) . . ?
C21 C20 C19 123.8(6) . . ?
C21 C20 H20 118.1 . . ?
C19 C20 H20 118.1 . . ?
C20 C21 C16 117.2(6) . . ?
C20 C21 C26 121.1(6) . . ?
C16 C21 C26 121.7(6) . . ?
C19 C22 C23 111.6(5) . . ?
C19 C22 C25 110.9(5) . . ?
C23 C22 C25 108.2(6) . . ?
C19 C22 C24 109.3(5) . . ?
C23 C22 C24 108.9(5) . . ?
C25 C22 C24 107.9(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C29 C26 C28 107.1(6) . . ?
C29 C26 C27 110.4(6) . . ?
C28 C26 C27 106.7(6) . . ?
C29 C26 C21 110.4(6) . . ?
C28 C26 C21 112.1(6) . . ?
C27 C26 C21 110.1(6) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 117.9(5) . . ?
C35 C30 C15 119.3(5) . . ?
C31 C30 C15 122.6(5) . . ?
C32 C31 C30 120.4(6) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 121.7(5) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C34 C33 C32 117.4(5) . . ?
C34 C33 C50 124.4(5) . . ?
C32 C33 C50 118.2(5) . . ?
C33 C34 C35 120.7(6) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C30 C35 C34 121.2(5) . . ?
C30 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
O4 C36 C37 119.4(5) . . ?
O4 C36 C41 120.1(5) . . ?
C37 C36 C41 120.4(5) . . ?
C38 C37 C36 118.7(6) . . ?
C38 C37 C50 117.7(5) . . ?
C36 C37 C50 122.7(5) . . ?
C39 C38 C37 123.2(6) . . ?
C39 C38 H38 118.4 . . ?
C37 C38 H38 118.4 . . ?
C38 C39 C40 116.0(6) . . ?
C38 C39 C42 122.3(6) . . ?
C40 C39 C42 121.7(6) . . ?
C41 C40 C39 124.9(6) . . ?
C41 C40 H40 117.6 . . ?
C39 C40 H40 117.6 . . ?
C40 C41 C36 116.8(6) . . ?
C40 C41 C46 121.2(6) . . ?
C36 C41 C46 122.0(5) . . ?
C44X C42 C43X 111.0(14) . . ?
C43 C42 C45 111.3(10) . . ?
C44X C42 C39 110.6(10) . . ?
C43 C42 C39 110.4(7) . . ?
C43X C42 C39 112.8(11) . . ?
C45 C42 C39 114.7(7) . . ?
C44X C42 C45X 106.8(12) . . ?
C43X C42 C45X 107.4(15) . . ?
C39 C42 C45X 108.0(10) . . ?
C43 C42 C44 107.3(9) . . ?
C45 C42 C44 106.0(10) . . ?
C39 C42 C44 106.6(7) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C43X H43D 109.5 . . ?
C42 C43X H43E 109.5 . . ?
H43D C43X H43E 109.5 . . ?
C42 C43X H43F 109.5 . . ?
H43D C43X H43F 109.5 . . ?
H43E C43X H43F 109.5 . . ?
C42 C44X H44D 109.5 . . ?
C42 C44X H44E 109.5 . . ?
H44D C44X H44E 109.5 . . ?
C42 C44X H44F 109.5 . . ?
H44D C44X H44F 109.5 . . ?
H44E C44X H44F 109.5 . . ?
C42 C45X H45D 109.5 . . ?
C42 C45X H45E 109.5 . . ?
H45D C45X H45E 109.5 . . ?
C42 C45X H45F 109.5 . . ?
H45D C45X H45F 109.5 . . ?
H45E C45X H45F 109.5 . . ?
C48 C46 C49 107.4(6) . . ?
C48 C46 C41 109.9(5) . . ?
C49 C46 C41 111.8(5) . . ?
C48 C46 C47 111.7(5) . . ?
C49 C46 C47 105.9(6) . . ?
C41 C46 C47 110.2(5) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C37 C50 C52 104.2(5) . . ?
C37 C50 C33 116.8(5) . . ?
C52 C50 C33 111.8(5) . . ?
C37 C50 H50 107.9 . . ?
C52 C50 H50 107.9 . . ?
C33 C50 H50 107.9 . . ?
O5 C51 C56 120.7(5) . . ?
O5 C51 C52 117.9(5) . . ?
C56 C51 C52 121.3(5) . . ?
C53 C52 C51 119.6(5) . . ?
C53 C52 C50 121.4(5) . . ?
C51 C52 C50 117.7(5) . . ?
C52 C53 C54 121.2(5) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
C53 C54 C55 117.7(6) . . ?
C53 C54 C57 122.4(5) . . ?
C55 C54 C57 119.9(5) . . ?
C56 C55 C54 123.2(6) . . ?
C56 C55 H55 118.4 . . ?
C54 C55 H55 118.4 . . ?
C55 C56 C51 117.0(5) . . ?
C55 C56 C61 121.6(6) . . ?
C51 C56 C61 121.3(6) . . ?
C58 C57 C60 108.8(6) . . ?
C58 C57 C59 107.1(6) . . ?
C60 C57 C59 109.8(6) . . ?
C58 C57 C54 111.6(5) . . ?
C60 C57 C54 110.5(6) . . ?
C59 C57 C54 109.0(5) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C64 C61 C62 107.7(6) . . ?
C64 C61 C63 107.8(6) . . ?
C62 C61 C63 110.3(6) . . ?
C64 C61 C56 111.3(6) . . ?
C62 C61 C56 109.6(6) . . ?
C63 C61 C56 110.1(6) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O7 C65 C66 120.2(5) . . ?
O7 C65 C70 119.7(5) . . ?
C66 C65 C70 120.1(6) . . ?
C67 C66 C65 119.6(5) . . ?
C67 C66 C79 117.8(5) . . ?
C65 C66 C79 122.2(5) . . ?
C66 C67 C68 122.3(5) . . ?
C66 C67 H67 118.8 . . ?
C68 C67 H67 118.8 . . ?
C67 C68 C69 116.4(6) . . ?
C67 C68 C71 121.1(5) . . ?
C69 C68 C71 122.4(5) . . ?
C70 C69 C68 124.7(5) . . ?
C70 C69 H69 117.6 . . ?
C68 C69 H69 117.6 . . ?
C69 C70 C65 116.8(5) . . ?
C69 C70 C75 121.4(5) . . ?
C65 C70 C75 121.8(5) . . ?
C68 C71 C74 111.0(5) . . ?
C68 C71 C72 112.2(5) . . ?
C74 C71 C72 107.3(5) . . ?
C68 C71 C73 107.7(5) . . ?
C74 C71 C73 110.3(5) . . ?
C72 C71 C73 108.3(6) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C77 C75 C70 109.2(5) . . ?
C77 C75 C78 111.2(5) . . ?
C70 C75 C78 110.9(5) . . ?
C77 C75 C76 106.7(5) . . ?
C70 C75 C76 112.2(5) . . ?
C78 C75 C76 106.4(5) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C94 C79 C66 117.6(5) . . ?
C94 C79 C81 112.8(5) . . ?
C66 C79 C81 104.6(4) . . ?
C94 C79 H79 107.1 . . ?
C66 C79 H79 107.1 . . ?
C81 C79 H79 107.1 . . ?
O8 C80 C85 121.1(5) . . ?
O8 C80 C81 117.9(5) . . ?
C85 C80 C81 120.9(5) . . ?
C82 C81 C80 119.3(5) . . ?
C82 C81 C79 121.9(5) . . ?
C80 C81 C79 118.0(5) . . ?
C81 C82 C83 122.2(5) . . ?
C81 C82 H82 118.9 . . ?
C83 C82 H82 118.9 . . ?
C82 C83 C84 117.1(6) . . ?
C82 C83 C86 119.9(5) . . ?
C84 C83 C86 122.9(6) . . ?
C85 C84 C83 123.1(6) . . ?
C85 C84 H84 118.4 . . ?
C83 C84 H84 118.4 . . ?
C84 C85 C80 117.3(5) . . ?
C84 C85 C90 121.1(5) . . ?
C80 C85 C90 121.5(5) . . ?
C83 C86 C89 112.3(5) . . ?
C83 C86 C87 108.9(5) . . ?
C89 C86 C87 108.6(6) . . ?
C83 C86 C88 110.0(5) . . ?
C89 C86 C88 107.8(5) . . ?
C87 C86 C88 109.0(5) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C86 C89 H89A 109.5 . . ?
C86 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C86 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C91 C90 C93 106.7(6) . . ?
C91 C90 C92 110.0(6) . . ?
C93 C90 C92 108.4(5) . . ?
C91 C90 C85 111.3(5) . . ?
C93 C90 C85 112.0(5) . . ?
C92 C90 C85 108.5(5) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C99 C94 C95 117.8(5) . . ?
C99 C94 C79 124.2(5) . . ?
C95 C94 C79 117.9(5) . . ?
C96 C95 C94 121.4(6) . . ?
C96 C95 H95 119.3 . . ?
C94 C95 H95 119.3 . . ?
C95 C96 C97 120.8(5) . . ?
C95 C96 H96 119.6 . . ?
C97 C96 H96 119.6 . . ?
C96 C97 C98 117.7(5) . . ?
C96 C97 C100 122.8(5) . . ?
C98 C97 C100 119.5(5) . . ?
C97 C98 C99 120.9(6) . . ?
C97 C98 H98 119.5 . . ?
C99 C98 H98 119.5 . . ?
C94 C99 C98 121.0(5) . . ?
C94 C99 H99 119.5 . . ?
C98 C99 H99 119.5 . . ?
C102 C100 C116 105.8(4) . . ?
C102 C100 C97 113.7(5) . . ?
C116 C100 C97 114.1(5) . . ?
C102 C100 H100 107.7 . . ?
C116 C100 H100 107.7 . . ?
C97 C100 H100 107.7 . . ?
O9 C101 C106 119.7(5) . . ?
O9 C101 C102 118.2(5) . . ?
C106 C101 C102 122.0(5) . . ?
C103 C102 C101 118.8(5) . . ?
C103 C102 C100 123.0(5) . . ?
C101 C102 C100 117.4(5) . . ?
C102 C103 C104 121.3(5) . . ?
C102 C103 H103 119.3 . . ?
C104 C103 H103 119.3 . . ?
C103 C104 C105 118.2(6) . . ?
C103 C104 C111 123.3(6) . . ?
C105 C104 C111 117.2(6) . . ?
C103 C104 C11X 114.4(8) . . ?
C105 C104 C11X 125.6(9) . . ?
C106 C105 C104 123.4(6) . . ?
C106 C105 H105 118.3 . . ?
C104 C105 H105 118.3 . . ?
C105 C106 C101 116.1(5) . . ?
C105 C106 C107 122.2(6) . . ?
C101 C106 C107 121.7(5) . . ?
C109 C107 C110 107.4(5) . . ?
C109 C107 C106 110.5(5) . . ?
C110 C107 C106 112.0(5) . . ?
C109 C107 C108 110.2(5) . . ?
C110 C107 C108 107.1(5) . . ?
C106 C107 C108 109.6(5) . . ?
C107 C108 H10D 109.5 . . ?
C107 C108 H10E 109.5 . . ?
H10D C108 H10E 109.5 . . ?
C107 C108 H10F 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C107 C109 H10G 109.5 . . ?
C107 C109 H10H 109.5 . . ?
H10G C109 H10H 109.5 . . ?
C107 C109 H10I 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
C107 C110 H11G 109.5 . . ?
C107 C110 H11H 109.5 . . ?
H11G C110 H11H 109.5 . . ?
C107 C110 H11I 109.5 . . ?
H11G C110 H11I 109.5 . . ?
H11H C110 H11I 109.5 . . ?
C113 C111 C112 110.1(10) . . ?
C113 C111 C104 113.8(9) . . ?
C112 C111 C104 107.0(9) . . ?
C113 C111 C114 111.0(11) . . ?
C112 C111 C114 106.1(11) . . ?
C104 C111 C114 108.4(10) . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.5 . . ?
H11A C112 H11B 109.5 . . ?
C111 C112 H11C 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C111 C113 H11D 109.5 . . ?
C111 C113 H11E 109.5 . . ?
H11D C113 H11E 109.5 . . ?
C111 C113 H11F 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C111 C114 H11J 109.5 . . ?
C111 C114 H11K 109.5 . . ?
H11J C114 H11K 109.5 . . ?
C111 C114 H11L 109.5 . . ?
H11J C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
C13X C11X C14X 112.9(17) . . ?
C13X C11X C12X 108.0(17) . . ?
C14X C11X C12X 107.8(18) . . ?
C13X C11X C104 108(2) . . ?
C14X C11X C104 113.4(16) . . ?
C12X C11X C104 107.0(16) . . ?
C11X C12X H12D 109.5 . . ?
C11X C12X H12E 109.5 . . ?
H12D C12X H12E 109.5 . . ?
C11X C12X H12F 109.5 . . ?
H12D C12X H12F 109.5 . . ?
H12E C12X H12F 109.5 . . ?
C11X C13X H13D 109.5 . . ?
C11X C13X H13E 109.5 . . ?
H13D C13X H13E 109.5 . . ?
C11X C13X H13F 109.5 . . ?
H13D C13X H13F 109.5 . . ?
H13E C13X H13F 109.5 . . ?
C11X C14X H14D 109.5 . . ?
C11X C14X H14E 109.5 . . ?
H14D C14X H14E 109.5 . . ?
C11X C14X H14F 109.5 . . ?
H14D C14X H14F 109.5 . . ?
H14E C14X H14F 109.5 . . ?
O10 C115 C116 119.5(5) . . ?
O10 C115 C120 119.8(5) . . ?
C116 C115 C120 120.7(6) . . ?
C117 C116 C115 118.5(5) . . ?
C117 C116 C100 116.9(5) . . ?
C115 C116 C100 124.4(5) . . ?
C118 C117 C116 122.2(5) . . ?
C118 C117 H117 118.9 . . ?
C116 C117 H117 118.9 . . ?
C117 C118 C119 116.6(6) . . ?
C117 C118 C121 122.3(5) . . ?
C119 C118 C121 121.1(5) . . ?
C120 C119 C118 124.0(6) . . ?
C120 C119 H119 118.0 . . ?
C118 C119 H119 118.0 . . ?
C119 C120 C115 117.6(6) . . ?
C119 C120 C125 120.7(5) . . ?
C115 C120 C125 121.8(6) . . ?
C122 C121 C118 112.4(5) . . ?
C122 C121 C123 108.4(6) . . ?
C118 C121 C123 109.2(6) . . ?
C122 C121 C124 108.5(6) . . ?
C118 C121 C124 109.3(5) . . ?
C123 C121 C124 108.9(6) . . ?
C121 C122 H12G 109.5 . . ?
C121 C122 H12H 109.5 . . ?
H12G C122 H12H 109.5 . . ?
C121 C122 H12I 109.5 . . ?
H12G C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?
C121 C123 H12J 109.5 . . ?
C121 C123 H12K 109.5 . . ?
H12J C123 H12K 109.5 . . ?
C121 C123 H12L 109.5 . . ?
H12J C123 H12L 109.5 . . ?
H12K C123 H12L 109.5 . . ?
C121 C124 H12M 109.5 . . ?
C121 C124 H12N 109.5 . . ?
H12M C124 H12N 109.5 . . ?
C121 C124 H12O 109.5 . . ?
H12M C124 H12O 109.5 . . ?
H12N C124 H12O 109.5 . . ?
C128 C125 C126 107.8(6) . . ?
C128 C125 C127 107.4(5) . . ?
C126 C125 C127 110.8(5) . . ?
C128 C125 C120 111.4(5) . . ?
C126 C125 C120 109.5(5) . . ?
C127 C125 C120 109.8(5) . . ?
C125 C126 H12P 109.5 . . ?
C125 C126 H12Q 109.5 . . ?
H12P C126 H12Q 109.5 . . ?
C125 C126 H12R 109.5 . . ?
H12P C126 H12R 109.5 . . ?
H12Q C126 H12R 109.5 . . ?
C125 C127 H12S 109.5 . . ?
C125 C127 H12T 109.5 . . ?
H12S C127 H12T 109.5 . . ?
C125 C127 H12U 109.5 . . ?
H12S C127 H12U 109.5 . . ?
H12T C127 H12U 109.5 . . ?
C125 C128 H12V 109.5 . . ?
C125 C128 H12W 109.5 . . ?
H12V C128 H12W 109.5 . . ?
C125 C128 H12X 109.5 . . ?
H12V C128 H12X 109.5 . . ?
H12W C128 H12X 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 W1 O2 C1 158.3(8) . . . . ?
O3 W1 O2 C1 -85.1(8) . . . . ?
O10 W1 O2 C1 41.0(8) . . . . ?
O6 W2 O5 C51 177.0(10) . . . . ?
O8 W2 O5 C51 -5.0(18) . . . . ?
O7 W2 O5 C51 65.8(10) . . . . ?
O4 W2 O5 C51 -69.9(10) . . . . ?
O6 W2 O8 C80 -178.6(9) . . . . ?
O5 W2 O8 C80 3.4(16) . . . . ?
O7 W2 O8 C80 -67.1(9) . . . . ?
O4 W2 O8 C80 68.5(9) . . . . ?
O1 W1 O9 C101 164.4(9) . . . . ?
O3 W1 O9 C101 47.9(9) . . . . ?
O10 W1 O9 C101 -78.1(9) . . . . ?
W1 O2 C1 C2 36.4(11) . . . . ?
W1 O2 C1 C6 -145.9(6) . . . . ?
O2 C1 C2 C3 -178.1(5) . . . . ?
C6 C1 C2 C3 4.3(9) . . . . ?
O2 C1 C2 C15 3.6(8) . . . . ?
C6 C1 C2 C15 -174.0(5) . . . . ?
C1 C2 C3 C4 0.7(9) . . . . ?
C15 C2 C3 C4 178.9(6) . . . . ?
C2 C3 C4 C5 -3.7(9) . . . . ?
C2 C3 C4 C7 175.5(6) . . . . ?
C3 C4 C5 C6 1.9(10) . . . . ?
C7 C4 C5 C6 -177.2(6) . . . . ?
C4 C5 C6 C1 2.7(10) . . . . ?
C4 C5 C6 C11 -177.1(6) . . . . ?
O2 C1 C6 C5 176.6(5) . . . . ?
C2 C1 C6 C5 -5.9(9) . . . . ?
O2 C1 C6 C11 -3.6(9) . . . . ?
C2 C1 C6 C11 173.9(6) . . . . ?
C3 C4 C7 C9 119.5(7) . . . . ?
C5 C4 C7 C9 -61.4(8) . . . . ?
C3 C4 C7 C8 -2.8(10) . . . . ?
C5 C4 C7 C8 176.3(7) . . . . ?
C3 C4 C7 C10 -122.5(7) . . . . ?
C5 C4 C7 C10 56.6(9) . . . . ?
C5 C6 C11 C13 4.8(9) . . . . ?
C1 C6 C11 C13 -175.0(6) . . . . ?
C5 C6 C11 C14 -114.3(7) . . . . ?
C1 C6 C11 C14 65.9(8) . . . . ?
C5 C6 C11 C12 123.6(7) . . . . ?
C1 C6 C11 C12 -56.2(8) . . . . ?
C3 C2 C15 C17 -104.0(6) . . . . ?
C1 C2 C15 C17 74.1(7) . . . . ?
C3 C2 C15 C30 24.1(8) . . . . ?
C1 C2 C15 C30 -157.7(5) . . . . ?
W1 O3 C16 C17 46.6(8) . . . . ?
W1 O3 C16 C21 -138.1(5) . . . . ?
O3 C16 C17 C18 179.7(5) . . . . ?
C21 C16 C17 C18 4.5(8) . . . . ?
O3 C16 C17 C15 -0.9(8) . . . . ?
C21 C16 C17 C15 -176.1(5) . . . . ?
C30 C15 C17 C18 -52.4(7) . . . . ?
C2 C15 C17 C18 74.9(6) . . . . ?
C30 C15 C17 C16 128.2(6) . . . . ?
C2 C15 C17 C16 -104.5(6) . . . . ?
C16 C17 C18 C19 -4.4(8) . . . . ?
C15 C17 C18 C19 176.2(5) . . . . ?
C17 C18 C19 C20 2.8(8) . . . . ?
C17 C18 C19 C22 -176.8(5) . . . . ?
C18 C19 C20 C21 -1.4(9) . . . . ?
C22 C19 C20 C21 178.2(6) . . . . ?
C19 C20 C21 C16 1.6(9) . . . . ?
C19 C20 C21 C26 -178.5(6) . . . . ?
O3 C16 C21 C20 -178.4(5) . . . . ?
C17 C16 C21 C20 -3.1(8) . . . . ?
O3 C16 C21 C26 1.6(8) . . . . ?
C17 C16 C21 C26 176.9(6) . . . . ?
C18 C19 C22 C23 3.2(8) . . . . ?
C20 C19 C22 C23 -176.4(6) . . . . ?
C18 C19 C22 C25 -117.5(7) . . . . ?
C20 C19 C22 C25 62.9(8) . . . . ?
C18 C19 C22 C24 123.7(6) . . . . ?
C20 C19 C22 C24 -55.9(7) . . . . ?
C20 C21 C26 C29 -116.9(7) . . . . ?
C16 C21 C26 C29 63.1(8) . . . . ?
C20 C21 C26 C28 2.4(9) . . . . ?
C16 C21 C26 C28 -177.6(6) . . . . ?
C20 C21 C26 C27 121.0(7) . . . . ?
C16 C21 C26 C27 -59.0(8) . . . . ?
C17 C15 C30 C35 172.8(5) . . . . ?
C2 C15 C30 C35 48.1(7) . . . . ?
C17 C15 C30 C31 -11.9(8) . . . . ?
C2 C15 C30 C31 -136.6(6) . . . . ?
C35 C30 C31 C32 -6.0(9) . . . . ?
C15 C30 C31 C32 178.6(6) . . . . ?
C30 C31 C32 C33 -1.1(9) . . . . ?
C31 C32 C33 C34 7.1(9) . . . . ?
C31 C32 C33 C50 -175.7(5) . . . . ?
C32 C33 C34 C35 -6.1(9) . . . . ?
C50 C33 C34 C35 176.9(5) . . . . ?
C31 C30 C35 C34 7.0(9) . . . . ?
C15 C30 C35 C34 -177.5(5) . . . . ?
C33 C34 C35 C30 -0.9(9) . . . . ?
W2 O4 C36 C37 61.6(7) . . . . ?
W2 O4 C36 C41 -119.2(5) . . . . ?
O4 C36 C37 C38 -178.0(5) . . . . ?
C41 C36 C37 C38 2.8(8) . . . . ?
O4 C36 C37 C50 -9.0(8) . . . . ?
C41 C36 C37 C50 171.8(5) . . . . ?
C36 C37 C38 C39 -1.3(9) . . . . ?
C50 C37 C38 C39 -170.8(5) . . . . ?
C37 C38 C39 C40 -0.7(9) . . . . ?
C37 C38 C39 C42 176.1(6) . . . . ?
C38 C39 C40 C41 1.1(10) . . . . ?
C42 C39 C40 C41 -175.7(6) . . . . ?
C39 C40 C41 C36 0.3(10) . . . . ?
C39 C40 C41 C46 -179.8(6) . . . . ?
O4 C36 C41 C40 178.5(5) . . . . ?
C37 C36 C41 C40 -2.4(8) . . . . ?
O4 C36 C41 C46 -1.3(9) . . . . ?
C37 C36 C41 C46 177.8(5) . . . . ?
C38 C39 C42 C44X -110.8(13) . . . . ?
C40 C39 C42 C44X 65.8(14) . . . . ?
C38 C39 C42 C43 53.7(11) . . . . ?
C40 C39 C42 C43 -129.7(9) . . . . ?
C38 C39 C42 C43X 14.1(17) . . . . ?
C40 C39 C42 C43X -169.2(16) . . . . ?
C38 C39 C42 C45 -179.7(11) . . . . ?
C40 C39 C42 C45 -3.1(13) . . . . ?
C38 C39 C42 C45X 132.7(12) . . . . ?
C40 C39 C42 C45X -50.7(13) . . . . ?
C38 C39 C42 C44 -62.6(10) . . . . ?
C40 C39 C42 C44 114.0(9) . . . . ?
C40 C41 C46 C48 121.8(6) . . . . ?
C36 C41 C46 C48 -58.4(8) . . . . ?
C40 C41 C46 C49 2.6(9) . . . . ?
C36 C41 C46 C49 -177.6(6) . . . . ?
C40 C41 C46 C47 -114.8(7) . . . . ?
C36 C41 C46 C47 65.0(8) . . . . ?
C38 C37 C50 C52 66.9(6) . . . . ?
C36 C37 C50 C52 -102.2(6) . . . . ?
C38 C37 C50 C33 -56.9(7) . . . . ?
C36 C37 C50 C33 134.0(6) . . . . ?
C34 C33 C50 C37 -6.6(8) . . . . ?
C32 C33 C50 C37 176.4(5) . . . . ?
C34 C33 C50 C52 -126.4(6) . . . . ?
C32 C33 C50 C52 56.6(7) . . . . ?
W2 O5 C51 C56 -164.8(8) . . . . ?
W2 O5 C51 C52 18.4(14) . . . . ?
O5 C51 C52 C53 178.6(5) . . . . ?
C56 C51 C52 C53 1.8(9) . . . . ?
O5 C51 C52 C50 11.4(8) . . . . ?
C56 C51 C52 C50 -165.4(6) . . . . ?
C37 C50 C52 C53 -95.5(6) . . . . ?
C33 C50 C52 C53 31.5(8) . . . . ?
C37 C50 C52 C51 71.5(6) . . . . ?
C33 C50 C52 C51 -161.6(5) . . . . ?
C51 C52 C53 C54 -0.8(9) . . . . ?
C50 C52 C53 C54 165.9(6) . . . . ?
C52 C53 C54 C55 -0.2(9) . . . . ?
C52 C53 C54 C57 -179.1(6) . . . . ?
C53 C54 C55 C56 0.3(10) . . . . ?
C57 C54 C55 C56 179.3(6) . . . . ?
C54 C55 C56 C51 0.6(10) . . . . ?
C54 C55 C56 C61 -175.1(6) . . . . ?
O5 C51 C56 C55 -178.4(6) . . . . ?
C52 C51 C56 C55 -1.6(9) . . . . ?
O5 C51 C56 C61 -2.7(9) . . . . ?
C52 C51 C56 C61 174.0(6) . . . . ?
C53 C54 C57 C58 8.0(9) . . . . ?
C55 C54 C57 C58 -170.9(6) . . . . ?
C53 C54 C57 C60 129.2(7) . . . . ?
C55 C54 C57 C60 -49.7(8) . . . . ?
C53 C54 C57 C59 -110.1(7) . . . . ?
C55 C54 C57 C59 71.0(8) . . . . ?
C55 C56 C61 C64 -0.8(10) . . . . ?
C51 C56 C61 C64 -176.2(7) . . . . ?
C55 C56 C61 C62 118.3(7) . . . . ?
C51 C56 C61 C62 -57.2(8) . . . . ?
C55 C56 C61 C63 -120.2(7) . . . . ?
C51 C56 C61 C63 64.3(8) . . . . ?
W2 O7 C65 C66 53.3(8) . . . . ?
W2 O7 C65 C70 -127.2(5) . . . . ?
O7 C65 C66 C67 -179.5(5) . . . . ?
C70 C65 C66 C67 1.0(9) . . . . ?
O7 C65 C66 C79 -6.6(8) . . . . ?
C70 C65 C66 C79 173.8(5) . . . . ?
C65 C66 C67 C68 -1.6(9) . . . . ?
C79 C66 C67 C68 -174.7(5) . . . . ?
C66 C67 C68 C69 0.5(9) . . . . ?
C66 C67 C68 C71 177.0(5) . . . . ?
C67 C68 C69 C70 1.3(9) . . . . ?
C71 C68 C69 C70 -175.2(6) . . . . ?
C68 C69 C70 C65 -1.8(9) . . . . ?
C68 C69 C70 C75 180.0(6) . . . . ?
O7 C65 C70 C69 -178.9(5) . . . . ?
C66 C65 C70 C69 0.6(8) . . . . ?
O7 C65 C70 C75 -0.7(8) . . . . ?
C66 C65 C70 C75 178.8(5) . . . . ?
C67 C68 C71 C74 150.5(6) . . . . ?
C69 C68 C71 C74 -33.1(8) . . . . ?
C67 C68 C71 C72 30.4(8) . . . . ?
C69 C68 C71 C72 -153.3(6) . . . . ?
C67 C68 C71 C73 -88.6(7) . . . . ?
C69 C68 C71 C73 87.7(7) . . . . ?
C69 C70 C75 C77 117.0(6) . . . . ?
C65 C70 C75 C77 -61.1(7) . . . . ?
C69 C70 C75 C78 -120.0(6) . . . . ?
C65 C70 C75 C78 61.9(7) . . . . ?
C69 C70 C75 C76 -1.1(8) . . . . ?
C65 C70 C75 C76 -179.3(5) . . . . ?
C67 C66 C79 C94 -55.6(8) . . . . ?
C65 C66 C79 C94 131.5(6) . . . . ?
C67 C66 C79 C81 70.4(6) . . . . ?
C65 C66 C79 C81 -102.5(6) . . . . ?
W2 O8 C80 C85 -167.9(7) . . . . ?
W2 O8 C80 C81 15.3(12) . . . . ?
O8 C80 C81 C82 178.6(5) . . . . ?
C85 C80 C81 C82 1.7(8) . . . . ?
O8 C80 C81 C79 8.7(8) . . . . ?
C85 C80 C81 C79 -168.2(5) . . . . ?
C94 C79 C81 C82 35.0(8) . . . . ?
C66 C79 C81 C82 -94.0(6) . . . . ?
C94 C79 C81 C80 -155.3(5) . . . . ?
C66 C79 C81 C80 75.7(6) . . . . ?
C80 C81 C82 C83 -2.5(9) . . . . ?
C79 C81 C82 C83 167.1(5) . . . . ?
C81 C82 C83 C84 1.6(8) . . . . ?
C81 C82 C83 C86 -176.6(5) . . . . ?
C82 C83 C84 C85 0.0(9) . . . . ?
C86 C83 C84 C85 178.1(6) . . . . ?
C83 C84 C85 C80 -0.6(9) . . . . ?
C83 C84 C85 C90 -176.8(5) . . . . ?
O8 C80 C85 C84 -177.0(5) . . . . ?
C81 C80 C85 C84 -0.2(8) . . . . ?
O8 C80 C85 C90 -0.8(8) . . . . ?
C81 C80 C85 C90 176.0(5) . . . . ?
C82 C83 C86 C89 -174.4(6) . . . . ?
C84 C83 C86 C89 7.5(8) . . . . ?
C82 C83 C86 C87 65.3(7) . . . . ?
C84 C83 C86 C87 -112.8(6) . . . . ?
C82 C83 C86 C88 -54.2(8) . . . . ?
C84 C83 C86 C88 127.7(6) . . . . ?
C84 C85 C90 C91 -126.6(6) . . . . ?
C80 C85 C90 C91 57.4(8) . . . . ?
C84 C85 C90 C93 -7.2(8) . . . . ?
C80 C85 C90 C93 176.7(5) . . . . ?
C84 C85 C90 C92 112.3(6) . . . . ?
C80 C85 C90 C92 -63.7(7) . . . . ?
C66 C79 C94 C99 -5.2(9) . . . . ?
C81 C79 C94 C99 -127.1(6) . . . . ?
C66 C79 C94 C95 176.5(5) . . . . ?
C81 C79 C94 C95 54.7(7) . . . . ?
C99 C94 C95 C96 4.9(9) . . . . ?
C79 C94 C95 C96 -176.7(6) . . . . ?
C94 C95 C96 C97 -0.8(10) . . . . ?
C95 C96 C97 C98 -3.7(9) . . . . ?
C95 C96 C97 C100 175.4(5) . . . . ?
C96 C97 C98 C99 4.2(9) . . . . ?
C100 C97 C98 C99 -175.0(5) . . . . ?
C95 C94 C99 C98 -4.4(9) . . . . ?
C79 C94 C99 C98 177.3(6) . . . . ?
C97 C98 C99 C94 -0.1(9) . . . . ?
C96 C97 C100 C102 -129.3(6) . . . . ?
C98 C97 C100 C102 49.8(7) . . . . ?
C96 C97 C100 C116 -7.9(8) . . . . ?
C98 C97 C100 C116 171.2(5) . . . . ?
W1 O9 C101 C106 -156.7(7) . . . . ?
W1 O9 C101 C102 26.8(12) . . . . ?
O9 C101 C102 C103 -179.7(5) . . . . ?
C106 C101 C102 C103 3.8(9) . . . . ?
O9 C101 C102 C100 10.5(8) . . . . ?
C106 C101 C102 C100 -166.0(5) . . . . ?
C116 C100 C102 C103 -100.9(6) . . . . ?
C97 C100 C102 C103 25.1(8) . . . . ?
C116 C100 C102 C101 68.5(6) . . . . ?
C97 C100 C102 C101 -165.6(5) . . . . ?
C101 C102 C103 C104 0.4(10) . . . . ?
C100 C102 C103 C104 169.5(6) . . . . ?
C102 C103 C104 C105 -3.0(11) . . . . ?
C102 C103 C104 C111 -169.5(8) . . . . ?
C102 C103 C104 C11X 162.7(10) . . . . ?
C103 C104 C105 C106 1.7(12) . . . . ?
C111 C104 C105 C106 169.0(8) . . . . ?
C11X C104 C105 C106 -162.3(11) . . . . ?
C104 C105 C106 C101 2.2(10) . . . . ?
C104 C105 C106 C107 -175.9(7) . . . . ?
O9 C101 C106 C105 178.6(6) . . . . ?
C102 C101 C106 C105 -5.0(9) . . . . ?
O9 C101 C106 C107 -3.2(9) . . . . ?
C102 C101 C106 C107 173.2(5) . . . . ?
C105 C106 C107 C109 -116.4(7) . . . . ?
C101 C106 C107 C109 65.6(7) . . . . ?
C105 C106 C107 C110 3.3(9) . . . . ?
C101 C106 C107 C110 -174.7(6) . . . . ?
C105 C106 C107 C108 122.0(7) . . . . ?
C101 C106 C107 C108 -56.0(8) . . . . ?
C103 C104 C111 C113 102.3(10) . . . . ?
C105 C104 C111 C113 -64.3(11) . . . . ?
C103 C104 C111 C112 -135.8(10) . . . . ?
C105 C104 C111 C112 57.6(12) . . . . ?
C103 C104 C111 C114 -21.8(14) . . . . ?
C105 C104 C111 C114 171.7(10) . . . . ?
C103 C104 C11X C13X 51.9(17) . . . . ?
C105 C104 C11X C13X -143.6(16) . . . . ?
C103 C104 C11X C14X -73.6(18) . . . . ?
C105 C104 C11X C14X 90.9(18) . . . . ?
C103 C104 C11X C12X 167.7(14) . . . . ?
C105 C104 C11X C12X -28(2) . . . . ?
W1 O10 C115 C116 53.3(7) . . . . ?
W1 O10 C115 C120 -129.2(5) . . . . ?
O10 C115 C116 C117 -175.7(5) . . . . ?
C120 C115 C116 C117 6.8(9) . . . . ?
O10 C115 C116 C100 -0.3(9) . . . . ?
C120 C115 C116 C100 -177.8(5) . . . . ?
C102 C100 C116 C117 68.2(6) . . . . ?
C97 C100 C116 C117 -57.5(7) . . . . ?
C102 C100 C116 C115 -107.3(6) . . . . ?
C97 C100 C116 C115 127.0(6) . . . . ?
C115 C116 C117 C118 -3.9(9) . . . . ?
C100 C116 C117 C118 -179.6(5) . . . . ?
C116 C117 C118 C119 -0.3(9) . . . . ?
C116 C117 C118 C121 -179.9(6) . . . . ?
C117 C118 C119 C120 1.7(10) . . . . ?
C121 C118 C119 C120 -178.6(6) . . . . ?
C118 C119 C120 C115 1.1(10) . . . . ?
C118 C119 C120 C125 -179.0(6) . . . . ?
O10 C115 C120 C119 177.1(5) . . . . ?
C116 C115 C120 C119 -5.4(9) . . . . ?
O10 C115 C120 C125 -2.8(9) . . . . ?
C116 C115 C120 C125 174.7(6) . . . . ?
C117 C118 C121 C122 0.8(9) . . . . ?
C119 C118 C121 C122 -178.8(7) . . . . ?
C117 C118 C121 C123 121.2(7) . . . . ?
C119 C118 C121 C123 -58.4(8) . . . . ?
C117 C118 C121 C124 -119.7(7) . . . . ?
C119 C118 C121 C124 60.7(8) . . . . ?
C119 C120 C125 C128 5.9(9) . . . . ?
C115 C120 C125 C128 -174.2(6) . . . . ?
C119 C120 C125 C126 125.0(6) . . . . ?
C115 C120 C125 C126 -55.1(8) . . . . ?
C119 C120 C125 C127 -113.1(7) . . . . ?
C115 C120 C125 C127 66.8(7) . . . . ?

_refine_diff_density_max         3.611
_refine_diff_density_min         -1.997
_refine_diff_density_rms         0.145

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_7dot3.5MeCN
_database_code_depnum_ccdc_archive 'CCDC 1861434'
_audit_update_record             
;
2018-08-10 deposited with the CCDC.
2018-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H52 Cl2 O4 W, 3.5(C2 H3 N)'
_chemical_formula_sum            'C51 H62.50 Cl2 N3.50 O4 W'
_chemical_formula_weight         1043.29

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'
W W -0.8490 6.8722 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

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

_cell_length_a                   26.8222(19)
_cell_length_b                   10.0205(7)
_cell_length_c                   40.384(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.7949(10)
_cell_angle_gamma                90
_cell_volume                     10444.3(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    34461
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      30.55

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_F_000             4264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.910
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    2.358
_shelx_estimated_absorpt_T_min   0.223
_shelx_estimated_absorpt_T_max   0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.223
_exptl_absorpt_correction_T_max  0.637
_exptl_absorpt_process_details   'SADABS v2014/5, Sheldrick, G.M., (2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  
'Bruker APEX 2 CCD area detector diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80771
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_theta_min         1.640
_diffrn_reflns_theta_max         30.551
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15974
_reflns_number_gt                13856
_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 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0206P)²+30.2208P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         15974
_refine_ls_number_parameters     628
_refine_ls_number_restraints     257
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0754
_refine_ls_wR_factor_gt          0.0724
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_restrained_S_all      1.189
_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
W1 W 0.37344(2) 0.47956(2) 0.32510(2) 0.01736(3) Uani 1 1 d . . . . .
Cl1 Cl 0.44856(3) 0.51075(8) 0.30703(2) 0.03044(15) Uani 1 1 d . . . . .
Cl2 Cl 0.36750(3) 0.27239(7) 0.29807(2) 0.03269(17) Uani 1 1 d . . . . .
O1 O 0.40798(7) 0.41781(19) 0.36990(5) 0.0221(4) Uani 1 1 d . . . . .
O2 O 0.38810(7) 0.64992(18) 0.34547(5) 0.0188(4) Uani 1 1 d . . . . .
O3 O 0.32899(7) 0.57556(18) 0.28820(5) 0.0170(4) Uani 1 1 d . . . . .
O4 O 0.31380(7) 0.44639(19) 0.33812(5) 0.0206(4) Uani 1 1 d . . . . .
C1 C 0.40352(10) 0.4682(3) 0.40078(7) 0.0220(5) Uani 1 1 d . . . . .
C2 C 0.36567(10) 0.4174(3) 0.41567(7) 0.0219(5) Uani 1 1 d . . . . .
C3 C 0.36264(12) 0.4721(3) 0.44680(7) 0.0278(6) Uani 1 1 d . . . . .
H3 H 0.337526 0.437827 0.457210 0.033 Uiso 1 1 calc R U . . .
C4 C 0.39497(12) 0.5750(3) 0.46329(7) 0.0287(6) Uani 1 1 d . . . . .
C5 C 0.43110(11) 0.6237(3) 0.44739(7) 0.0272(6) Uani 1 1 d . . . . .
H5 H 0.453169 0.694541 0.458105 0.033 Uiso 1 1 calc R U . . .
C6 C 0.43634(10) 0.5731(3) 0.41649(7) 0.0231(6) Uani 1 1 d . . . . .
C7 C 0.39327(15) 0.6254(4) 0.49884(8) 0.0387(8) Uani 1 1 d . . . . .
C8 C 0.3404(2) 0.6048(7) 0.50529(13) 0.0818(18) Uani 1 1 d . . . . .
H8A H 0.313616 0.645705 0.486582 0.123 Uiso 1 1 calc R U . . .
H8B H 0.340131 0.646354 0.527197 0.123 Uiso 1 1 calc R U . . .
H8C H 0.333554 0.509001 0.506231 0.123 Uiso 1 1 calc R U . . .
C9 C 0.4337(3) 0.5489(6) 0.52571(11) 0.091(2) Uani 1 1 d . . . . .
H9A H 0.433051 0.578232 0.548740 0.136 Uiso 1 1 calc R U . . .
H9B H 0.468069 0.565754 0.522514 0.136 Uiso 1 1 calc R U . . .
H9C H 0.426067 0.453160 0.523242 0.136 Uiso 1 1 calc R U . . .
C10 C 0.4057(2) 0.7735(5) 0.50308(12) 0.0720(15) Uani 1 1 d . . . . .
H10A H 0.440816 0.789184 0.501068 0.108 Uiso 1 1 calc R U . . .
H10B H 0.403479 0.803084 0.525767 0.108 Uiso 1 1 calc R U . . .
H10C H 0.380799 0.823692 0.485141 0.108 Uiso 1 1 calc R U . . .
C11 C 0.47782(10) 0.6295(3) 0.40147(8) 0.0245(6) Uani 1 1 d . . . . .
H11A H 0.487813 0.559144 0.387288 0.029 Uiso 1 1 calc R U . . .
H11B H 0.508726 0.649415 0.420714 0.029 Uiso 1 1 calc R U . . .
C12 C 0.42175(10) 0.7537(3) 0.35038(7) 0.0181(5) Uani 1 1 d . . . . .
C13 C 0.46404(10) 0.7541(3) 0.37959(7) 0.0208(5) Uani 1 1 d . . . . .
C14 C 0.49626(10) 0.8656(3) 0.38515(8) 0.0232(6) Uani 1 1 d . . . . .
H14 H 0.524366 0.869627 0.405384 0.028 Uiso 1 1 calc R U . . .
C15 C 0.48848(10) 0.9720(3) 0.36183(8) 0.0236(5) Uani 1 1 d . . . . .
C16 C 0.44706(10) 0.9632(3) 0.33205(8) 0.0224(5) Uani 1 1 d . . . . .
H16 H 0.441820 1.033448 0.315656 0.027 Uiso 1 1 calc R U . . .
C17 C 0.41338(10) 0.8550(3) 0.32575(7) 0.0191(5) Uani 1 1 d . . . . .
C18 C 0.52388(11) 1.0952(3) 0.36873(8) 0.0297(6) Uani 1 1 d D U . . .
C19 C 0.5802(2) 1.0605(9) 0.3836(3) 0.055(2) Uani 0.670(15) 1 d D U P A 1
H19A H 0.591708 1.003090 0.367468 0.082 Uiso 0.670(15) 1 calc R U P A 1
H19B H 0.600902 1.142545 0.387527 0.082 Uiso 0.670(15) 1 calc R U P A 1
H19C H 0.584663 1.013438 0.405481 0.082 Uiso 0.670(15) 1 calc R U P A 1
C20 C 0.5062(4) 1.1850(8) 0.3941(3) 0.058(2) Uani 0.670(15) 1 d D U P A 1
H20A H 0.469521 1.207800 0.384478 0.087 Uiso 0.670(15) 1 calc R U P A 1
H20B H 0.510682 1.137770 0.415928 0.087 Uiso 0.670(15) 1 calc R U P A 1
H20C H 0.526921 1.266878 0.397973 0.087 Uiso 0.670(15) 1 calc R U P A 1
C21 C 0.5195(3) 1.1790(9) 0.33554(17) 0.056(2) Uani 0.670(15) 1 d D U P A 1
H21A H 0.483140 1.203172 0.325213 0.084 Uiso 0.670(15) 1 calc R U P A 1
H21B H 0.540317 1.260219 0.341440 0.084 Uiso 0.670(15) 1 calc R U P A 1
H21C H 0.532128 1.126133 0.319078 0.084 Uiso 0.670(15) 1 calc R U P A 1
C19X C 0.5716(5) 1.0685(16) 0.3994(4) 0.044(4) Uani 0.330(15) 1 d D U P A 2
H19D H 0.590476 0.990786 0.394417 0.066 Uiso 0.330(15) 1 calc R U P A 2
H19E H 0.594399 1.146762 0.403265 0.066 Uiso 0.330(15) 1 calc R U P A 2
H19F H 0.560237 1.051169 0.420134 0.066 Uiso 0.330(15) 1 calc R U P A 2
C20X C 0.4948(5) 1.2122(13) 0.3757(5) 0.046(3) Uani 0.330(15) 1 d D U P A 2
H20D H 0.482624 1.194660 0.396109 0.068 Uiso 0.330(15) 1 calc R U P A 2
H20E H 0.517526 1.290557 0.379910 0.068 Uiso 0.330(15) 1 calc R U P A 2
H20F H 0.465053 1.228850 0.355887 0.068 Uiso 0.330(15) 1 calc R U P A 2
C21X C 0.5442(7) 1.1148(19) 0.3374(4) 0.055(4) Uani 0.330(15) 1 d D U P A 2
H21D H 0.563084 1.034799 0.333803 0.082 Uiso 0.330(15) 1 calc R U P A 2
H21E H 0.515013 1.130261 0.317024 0.082 Uiso 0.330(15) 1 calc R U P A 2
H21F H 0.567486 1.191968 0.341047 0.082 Uiso 0.330(15) 1 calc R U P A 2
C22 C 0.37202(10) 0.8395(3) 0.29178(7) 0.0206(5) Uani 1 1 d . . . . .
H22A H 0.371105 0.922465 0.278307 0.025 Uiso 1 1 calc R U . . .
H22B H 0.382569 0.766152 0.278709 0.025 Uiso 1 1 calc R U . . .
C23 C 0.29714(10) 0.6811(2) 0.29103(6) 0.0156(5) Uani 1 1 d . . . . .
C24 C 0.31755(10) 0.8109(3) 0.29415(6) 0.0173(5) Uani 1 1 d . . . . .
C25 C 0.28585(10) 0.9153(3) 0.29866(7) 0.0190(5) Uani 1 1 d . . . . .
H25 H 0.299490 1.003379 0.300962 0.023 Uiso 1 1 calc R U . . .
C26 C 0.23492(10) 0.8962(3) 0.29994(7) 0.0194(5) Uani 1 1 d . . . . .
C27 C 0.21617(10) 0.7658(3) 0.29644(6) 0.0181(5) Uani 1 1 d . . . . .
H27 H 0.181463 0.750424 0.297005 0.022 Uiso 1 1 calc R U . . .
C28 C 0.24623(10) 0.6566(3) 0.29214(6) 0.0162(5) Uani 1 1 d . . . . .
C29 C 0.20175(12) 1.0129(3) 0.30630(8) 0.0270(6) Uani 1 1 d . . . . .
C30 C 0.21339(17) 1.0333(4) 0.34523(9) 0.0500(11) Uani 1 1 d . . . . .
H30A H 0.250384 1.051912 0.354837 0.075 Uiso 1 1 calc R U . . .
H30B H 0.204180 0.952316 0.355847 0.075 Uiso 1 1 calc R U . . .
H30C H 0.193057 1.108645 0.349941 0.075 Uiso 1 1 calc R U . . .
C31 C 0.21438(14) 1.1411(3) 0.28968(10) 0.0418(9) Uani 1 1 d . . . . .
H31A H 0.210118 1.125721 0.265098 0.063 Uiso 1 1 calc R U . . .
H31B H 0.250238 1.167459 0.300735 0.063 Uiso 1 1 calc R U . . .
H31C H 0.190867 1.212353 0.292551 0.063 Uiso 1 1 calc R U . . .
C32 C 0.14354(12) 0.9857(3) 0.29166(9) 0.0350(7) Uani 1 1 d . . . . .
H32A H 0.133605 0.909255 0.303611 0.053 Uiso 1 1 calc R U . . .
H32B H 0.136025 0.965873 0.267027 0.053 Uiso 1 1 calc R U . . .
H32C H 0.123853 1.064541 0.295001 0.053 Uiso 1 1 calc R U . . .
C33 C 0.22276(10) 0.5189(3) 0.29036(6) 0.0179(5) Uani 1 1 d . . . . .
H33A H 0.242250 0.457299 0.279324 0.021 Uiso 1 1 calc R U . . .
H33B H 0.186538 0.522218 0.275793 0.021 Uiso 1 1 calc R U . . .
C34 C 0.27039(10) 0.4245(3) 0.34770(7) 0.0183(5) Uani 1 1 d . . . . .
C35 C 0.22335(10) 0.4651(2) 0.32542(7) 0.0168(5) Uani 1 1 d . . . . .
C36 C 0.17955(10) 0.4515(2) 0.33697(7) 0.0186(5) Uani 1 1 d . . . . .
H36 H 0.147078 0.480460 0.322689 0.022 Uiso 1 1 calc R U . . .
C37 C 0.18189(11) 0.3960(3) 0.36921(7) 0.0207(5) Uani 1 1 d . . . . .
C38 C 0.22984(11) 0.3507(3) 0.38971(7) 0.0216(5) Uani 1 1 d . . . . .
H38 H 0.231585 0.310751 0.411329 0.026 Uiso 1 1 calc R U . . .
C39 C 0.27477(10) 0.3626(3) 0.37926(7) 0.0196(5) Uani 1 1 d . . . . .
C40 C 0.13197(11) 0.3876(3) 0.38032(8) 0.0270(6) Uani 1 1 d . . . . .
C41 C 0.11448(16) 0.5300(4) 0.38554(12) 0.0496(10) Uani 1 1 d . . . . .
H41A H 0.106643 0.578247 0.363625 0.074 Uiso 1 1 calc R U . . .
H41B H 0.142219 0.576212 0.402510 0.074 Uiso 1 1 calc R U . . .
H41C H 0.083388 0.526381 0.393828 0.074 Uiso 1 1 calc R U . . .
C42 C 0.08973(13) 0.3188(4) 0.35210(9) 0.0412(9) Uani 1 1 d . . . . .
H42A H 0.100722 0.227706 0.348690 0.062 Uiso 1 1 calc R U . . .
H42B H 0.084043 0.368950 0.330560 0.062 Uiso 1 1 calc R U . . .
H42C H 0.057446 0.315640 0.359015 0.062 Uiso 1 1 calc R U . . .
C43 C 0.13922(13) 0.3095(4) 0.41373(9) 0.0381(8) Uani 1 1 d . . . . .
H43A H 0.166105 0.352271 0.432044 0.057 Uiso 1 1 calc R U . . .
H43B H 0.149675 0.217830 0.410437 0.057 Uiso 1 1 calc R U . . .
H43C H 0.106532 0.308202 0.420166 0.057 Uiso 1 1 calc R U . . .
C44 C 0.32736(11) 0.3090(3) 0.39916(8) 0.0235(6) Uani 1 1 d . . . . .
H44A H 0.342091 0.256333 0.383334 0.028 Uiso 1 1 calc R U . . .
H44B H 0.322659 0.247983 0.417358 0.028 Uiso 1 1 calc R U . . .
N1 N 0.3019(5) 0.9302(10) 0.43227(19) 0.188(6) Uani 0.785(8) 1 d D U P B 1
C45 C 0.3016(3) 0.8502(8) 0.41287(16) 0.090(3) Uani 0.785(8) 1 d D U P B 1
C46 C 0.30158(19) 0.7495(5) 0.38837(10) 0.0594(12) Uani 1 1 d D U . . .
H46A H 0.295808 0.789988 0.365540 0.089 Uiso 0.785(8) 1 calc R U P B 1
H46B H 0.273862 0.685430 0.388040 0.089 Uiso 0.785(8) 1 calc R U P B 1
H46C H 0.335057 0.703367 0.394526 0.089 Uiso 0.785(8) 1 calc R U P B 1
H46D H 0.324314 0.827679 0.393865 0.089 Uiso 0.215(8) 1 calc R U P B 2
H46E H 0.281710 0.753046 0.364115 0.089 Uiso 0.215(8) 1 calc R U P B 2
H46F H 0.322593 0.668085 0.392560 0.089 Uiso 0.215(8) 1 calc R U P B 2
N1X N 0.2413(13) 0.755(5) 0.4271(8) 0.166(13) Uani 0.215(8) 1 d D U P B 2
C45X C 0.2669(10) 0.749(3) 0.4095(6) 0.086(5) Uani 0.215(8) 1 d D U P B 2
N2 N 0.4546(2) 0.1341(6) 0.52294(14) 0.114(2) Uani 1 1 d D . . . .
C47 C 0.4435(2) 0.1214(5) 0.49487(15) 0.0726(14) Uani 1 1 d D . . . .
C48 C 0.4293(2) 0.1018(7) 0.45813(14) 0.094(2) Uani 1 1 d D . . . .
H48A H 0.451392 0.032469 0.452402 0.141 Uiso 1 1 calc R U . . .
H48B H 0.434046 0.185474 0.446792 0.141 Uiso 1 1 calc R U . . .
H48C H 0.392985 0.074094 0.450229 0.141 Uiso 1 1 calc R U . . .
N3 N 0.56777(17) 0.4269(7) 0.27352(13) 0.104(2) Uani 1 1 d D . . . .
C49 C 0.53439(16) 0.3667(5) 0.25856(11) 0.0572(12) Uani 1 1 d D . . . .
C50 C 0.49111(18) 0.2900(5) 0.23897(13) 0.0695(14) Uani 1 1 d D . . . .
H50A H 0.484110 0.312962 0.214546 0.104 Uiso 1 1 calc R U . . .
H50B H 0.460509 0.310069 0.246917 0.104 Uiso 1 1 calc R U . . .
H50C H 0.499196 0.194697 0.242099 0.104 Uiso 1 1 calc R U . . .
N4 N 0.2909(7) 0.2348(15) 0.4837(4) 0.180(7) Uani 0.5 1 d D . P C -1
C51 C 0.3082(5) 0.1439(14) 0.4992(3) 0.098(4) Uani 0.5 1 d D . P C -1
C52 C 0.3150(5) 0.0306(10) 0.5223(3) 0.087(4) Uani 0.5 1 d D . P C -1
H52A H 0.308325 -0.052085 0.508842 0.131 Uiso 0.5 1 calc R U P C -1
H52B H 0.290644 0.037503 0.536444 0.131 Uiso 0.5 1 calc R U P C -1
H52C H 0.350540 0.029788 0.537204 0.131 Uiso 0.5 1 calc R U P C -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O4 1.8447(19) . ?
W1 O2 1.8892(19) . ?
W1 O3 1.8975(18) . ?
W1 O1 1.8979(19) . ?
W1 Cl2 2.3308(7) . ?
W1 Cl1 2.3431(7) . ?
O1 C1 1.380(3) . ?
O2 C12 1.356(3) . ?
O3 C23 1.383(3) . ?
O4 C34 1.341(3) . ?
C1 C6 1.407(4) . ?
C1 C2 1.408(4) . ?
C2 C3 1.394(4) . ?
C2 C44 1.519(4) . ?
C3 C4 1.394(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(4) . ?
C4 C7 1.534(5) . ?
C5 C6 1.389(4) . ?
C5 H5 0.9500 . ?
C6 C11 1.514(4) . ?
C7 C9 1.517(6) . ?
C7 C10 1.520(6) . ?
C7 C8 1.523(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.516(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.396(4) . ?
C12 C13 1.396(4) . ?
C13 C14 1.393(4) . ?
C14 C15 1.400(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.400(4) . ?
C15 C18 1.536(4) . ?
C16 C17 1.390(4) . ?
C16 H16 0.9500 . ?
C17 C22 1.520(4) . ?
C18 C20X 1.477(10) . ?
C18 C19 1.507(6) . ?
C18 C21X 1.521(10) . ?
C18 C20 1.532(7) . ?
C18 C19X 1.544(10) . ?
C18 C21 1.558(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19X H19D 0.9800 . ?
C19X H19E 0.9800 . ?
C19X H19F 0.9800 . ?
C20X H20D 0.9800 . ?
C20X H20E 0.9800 . ?
C20X H20F 0.9800 . ?
C21X H21D 0.9800 . ?
C21X H21E 0.9800 . ?
C21X H21F 0.9800 . ?
C22 C24 1.517(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.400(4) . ?
C23 C24 1.404(4) . ?
C24 C25 1.391(4) . ?
C25 C26 1.394(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.394(4) . ?
C26 C29 1.532(4) . ?
C27 C28 1.398(3) . ?
C27 H27 0.9500 . ?
C28 C33 1.510(4) . ?
C29 C31 1.530(5) . ?
C29 C30 1.531(4) . ?
C29 C32 1.536(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.511(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.393(4) . ?
C34 C35 1.396(4) . ?
C35 C36 1.384(4) . ?
C36 C37 1.401(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.402(4) . ?
C37 C40 1.526(4) . ?
C38 C39 1.386(4) . ?
C38 H38 0.9500 . ?
C39 C44 1.519(4) . ?
C40 C43 1.526(4) . ?
C40 C41 1.534(5) . ?
C40 C42 1.535(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
N1 C45 1.119(8) . ?
C45 C46 1.413(7) . ?
C46 C45X 1.423(13) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 H46D 0.9800 . ?
C46 H46E 0.9800 . ?
C46 H46F 0.9800 . ?
N1X C45X 1.118(14) . ?
N2 C47 1.098(6) . ?
C47 C48 1.441(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
N3 C49 1.111(5) . ?
C49 C50 1.437(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
N4 C51 1.131(12) . ?
C51 C52 1.449(12) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
O4 W1 O2 97.62(8) . . ?
O4 W1 O3 84.66(8) . . ?
O2 W1 O3 84.01(8) . . ?
O4 W1 O1 84.59(8) . . ?
O2 W1 O1 83.67(8) . . ?
O3 W1 O1 162.42(8) . . ?
O4 W1 Cl2 91.08(6) . . ?
O2 W1 Cl2 171.25(6) . . ?
O3 W1 Cl2 97.78(6) . . ?
O1 W1 Cl2 96.29(6) . . ?
O4 W1 Cl1 176.94(6) . . ?
O2 W1 Cl1 85.44(6) . . ?
O3 W1 Cl1 95.59(6) . . ?
O1 W1 Cl1 95.88(6) . . ?
Cl2 W1 Cl1 85.86(3) . . ?
C1 O1 W1 127.03(16) . . ?
C12 O2 W1 143.91(17) . . ?
C23 O3 W1 126.35(15) . . ?
C34 O4 W1 179.02(19) . . ?
O1 C1 C6 118.9(2) . . ?
O1 C1 C2 120.2(3) . . ?
C6 C1 C2 120.8(3) . . ?
C3 C2 C1 118.0(3) . . ?
C3 C2 C44 118.6(3) . . ?
C1 C2 C44 123.4(3) . . ?
C2 C3 C4 122.7(3) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C3 117.4(3) . . ?
C5 C4 C7 121.3(3) . . ?
C3 C4 C7 121.2(3) . . ?
C4 C5 C6 122.8(3) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C1 118.3(3) . . ?
C5 C6 C11 119.3(3) . . ?
C1 C6 C11 122.4(3) . . ?
C9 C7 C10 108.7(4) . . ?
C9 C7 C8 109.0(4) . . ?
C10 C7 C8 107.4(4) . . ?
C9 C7 C4 107.8(3) . . ?
C10 C7 C4 111.4(3) . . ?
C8 C7 C4 112.4(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C13 116.8(2) . . ?
C6 C11 H11A 108.1 . . ?
C13 C11 H11A 108.1 . . ?
C6 C11 H11B 108.1 . . ?
C13 C11 H11B 108.1 . . ?
H11A C11 H11B 107.3 . . ?
O2 C12 C17 118.8(2) . . ?
O2 C12 C13 118.8(2) . . ?
C17 C12 C13 122.4(2) . . ?
C14 C13 C12 117.6(2) . . ?
C14 C13 C11 121.7(2) . . ?
C12 C13 C11 120.2(2) . . ?
C13 C14 C15 122.0(3) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C14 C15 C16 117.9(3) . . ?
C14 C15 C18 121.2(3) . . ?
C16 C15 C18 120.8(3) . . ?
C17 C16 C15 122.0(3) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C12 117.8(2) . . ?
C16 C17 C22 121.6(2) . . ?
C12 C17 C22 120.3(2) . . ?
C20X C18 C21X 112.6(8) . . ?
C19 C18 C20 109.2(5) . . ?
C20X C18 C15 109.9(6) . . ?
C19 C18 C15 113.0(4) . . ?
C21X C18 C15 107.2(5) . . ?
C20 C18 C15 107.7(4) . . ?
C20X C18 C19X 110.4(8) . . ?
C21X C18 C19X 106.5(8) . . ?
C15 C18 C19X 110.0(6) . . ?
C19 C18 C21 107.5(5) . . ?
C20 C18 C21 107.1(5) . . ?
C15 C18 C21 112.2(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C19X H19D 109.5 . . ?
C18 C19X H19E 109.5 . . ?
H19D C19X H19E 109.5 . . ?
C18 C19X H19F 109.5 . . ?
H19D C19X H19F 109.5 . . ?
H19E C19X H19F 109.5 . . ?
C18 C20X H20D 109.5 . . ?
C18 C20X H20E 109.5 . . ?
H20D C20X H20E 109.5 . . ?
C18 C20X H20F 109.5 . . ?
H20D C20X H20F 109.5 . . ?
H20E C20X H20F 109.5 . . ?
C18 C21X H21D 109.5 . . ?
C18 C21X H21E 109.5 . . ?
H21D C21X H21E 109.5 . . ?
C18 C21X H21F 109.5 . . ?
H21D C21X H21F 109.5 . . ?
H21E C21X H21F 109.5 . . ?
C24 C22 C17 116.2(2) . . ?
C24 C22 H22A 108.2 . . ?
C17 C22 H22A 108.2 . . ?
C24 C22 H22B 108.2 . . ?
C17 C22 H22B 108.2 . . ?
H22A C22 H22B 107.4 . . ?
O3 C23 C28 119.9(2) . . ?
O3 C23 C24 118.8(2) . . ?
C28 C23 C24 121.3(2) . . ?
C25 C24 C23 118.1(2) . . ?
C25 C24 C22 120.0(2) . . ?
C23 C24 C22 121.9(2) . . ?
C24 C25 C26 122.8(2) . . ?
C24 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
C27 C26 C25 117.1(2) . . ?
C27 C26 C29 121.5(3) . . ?
C25 C26 C29 121.4(2) . . ?
C26 C27 C28 122.9(2) . . ?
C26 C27 H27 118.6 . . ?
C28 C27 H27 118.6 . . ?
C27 C28 C23 117.9(2) . . ?
C27 C28 C33 118.3(2) . . ?
C23 C28 C33 123.8(2) . . ?
C31 C29 C30 109.3(3) . . ?
C31 C29 C26 111.0(3) . . ?
C30 C29 C26 108.0(2) . . ?
C31 C29 C32 107.7(3) . . ?
C30 C29 C32 108.7(3) . . ?
C26 C29 C32 112.1(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 C35 112.6(2) . . ?
C28 C33 H33A 109.1 . . ?
C35 C33 H33A 109.1 . . ?
C28 C33 H33B 109.1 . . ?
C35 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
O4 C34 C39 118.2(2) . . ?
O4 C34 C35 118.0(2) . . ?
C39 C34 C35 123.7(2) . . ?
C36 C35 C34 117.1(2) . . ?
C36 C35 C33 123.9(2) . . ?
C34 C35 C33 119.0(2) . . ?
C35 C36 C37 121.7(2) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C36 C37 C38 118.6(2) . . ?
C36 C37 C40 118.3(2) . . ?
C38 C37 C40 123.1(3) . . ?
C39 C38 C37 121.8(3) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C38 C39 C34 116.9(2) . . ?
C38 C39 C44 124.6(2) . . ?
C34 C39 C44 118.4(2) . . ?
C43 C40 C37 112.2(3) . . ?
C43 C40 C41 109.0(3) . . ?
C37 C40 C41 108.4(3) . . ?
C43 C40 C42 108.5(3) . . ?
C37 C40 C42 109.6(2) . . ?
C41 C40 C42 109.2(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 C2 113.5(2) . . ?
C39 C44 H44A 108.9 . . ?
C2 C44 H44A 108.9 . . ?
C39 C44 H44B 108.9 . . ?
C2 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
N1 C45 C46 179.6(14) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45X C46 H46D 109.5 . . ?
C45X C46 H46E 109.5 . . ?
H46D C46 H46E 109.5 . . ?
C45X C46 H46F 109.5 . . ?
H46D C46 H46F 109.5 . . ?
H46E C46 H46F 109.5 . . ?
N1X C45X C46 176(4) . . ?
N2 C47 C48 178.7(7) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N3 C49 C50 179.4(8) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N4 C51 C52 161.5(17) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 W1 O1 C1 -57.3(2) . . . . ?
O2 W1 O1 C1 41.0(2) . . . . ?
O3 W1 O1 C1 -4.7(4) . . . . ?
Cl2 W1 O1 C1 -147.8(2) . . . . ?
Cl1 W1 O1 C1 125.8(2) . . . . ?
O4 W1 O2 C12 -179.8(3) . . . . ?
O3 W1 O2 C12 -96.0(3) . . . . ?
O1 W1 O2 C12 96.6(3) . . . . ?
Cl1 W1 O2 C12 0.1(3) . . . . ?
O4 W1 O3 C23 57.3(2) . . . . ?
O2 W1 O3 C23 -40.99(19) . . . . ?
O1 W1 O3 C23 4.8(4) . . . . ?
Cl2 W1 O3 C23 147.64(19) . . . . ?
Cl1 W1 O3 C23 -125.79(19) . . . . ?
W1 O1 C1 C6 -88.2(3) . . . . ?
W1 O1 C1 C2 90.0(3) . . . . ?
O1 C1 C2 C3 -179.7(2) . . . . ?
C6 C1 C2 C3 -1.6(4) . . . . ?
O1 C1 C2 C44 -1.2(4) . . . . ?
C6 C1 C2 C44 176.9(2) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C44 C2 C3 C4 -177.8(3) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C2 C3 C4 C7 -175.3(3) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
C7 C4 C5 C6 174.9(3) . . . . ?
C4 C5 C6 C1 0.0(4) . . . . ?
C4 C5 C6 C11 -178.3(3) . . . . ?
O1 C1 C6 C5 179.4(2) . . . . ?
C2 C1 C6 C5 1.2(4) . . . . ?
O1 C1 C6 C11 -2.4(4) . . . . ?
C2 C1 C6 C11 179.4(2) . . . . ?
C5 C4 C7 C9 -82.7(5) . . . . ?
C3 C4 C7 C9 92.8(4) . . . . ?
C5 C4 C7 C10 36.5(5) . . . . ?
C3 C4 C7 C10 -148.0(4) . . . . ?
C5 C4 C7 C8 157.1(4) . . . . ?
C3 C4 C7 C8 -27.4(5) . . . . ?
C5 C6 C11 C13 -85.2(3) . . . . ?
C1 C6 C11 C13 96.7(3) . . . . ?
W1 O2 C12 C17 88.2(3) . . . . ?
W1 O2 C12 C13 -90.7(3) . . . . ?
O2 C12 C13 C14 -176.1(2) . . . . ?
C17 C12 C13 C14 5.0(4) . . . . ?
O2 C12 C13 C11 11.8(4) . . . . ?
C17 C12 C13 C11 -167.0(3) . . . . ?
C6 C11 C13 C14 130.1(3) . . . . ?
C6 C11 C13 C12 -58.2(4) . . . . ?
C12 C13 C14 C15 -2.7(4) . . . . ?
C11 C13 C14 C15 169.2(3) . . . . ?
C13 C14 C15 C16 -0.5(4) . . . . ?
C13 C14 C15 C18 178.9(3) . . . . ?
C14 C15 C16 C17 1.7(4) . . . . ?
C18 C15 C16 C17 -177.7(3) . . . . ?
C15 C16 C17 C12 0.4(4) . . . . ?
C15 C16 C17 C22 -173.6(3) . . . . ?
O2 C12 C17 C16 177.2(2) . . . . ?
C13 C12 C17 C16 -3.9(4) . . . . ?
O2 C12 C17 C22 -8.7(4) . . . . ?
C13 C12 C17 C22 170.2(2) . . . . ?
C14 C15 C18 C20X -111.0(9) . . . . ?
C16 C15 C18 C20X 68.4(9) . . . . ?
C14 C15 C18 C19 40.8(7) . . . . ?
C16 C15 C18 C19 -139.7(6) . . . . ?
C14 C15 C18 C21X 126.3(10) . . . . ?
C16 C15 C18 C21X -54.3(10) . . . . ?
C14 C15 C18 C20 -79.9(6) . . . . ?
C16 C15 C18 C20 99.6(6) . . . . ?
C14 C15 C18 C19X 10.8(9) . . . . ?
C16 C15 C18 C19X -169.8(9) . . . . ?
C14 C15 C18 C21 162.5(5) . . . . ?
C16 C15 C18 C21 -18.0(6) . . . . ?
C16 C17 C22 C24 -130.3(3) . . . . ?
C12 C17 C22 C24 55.9(3) . . . . ?
W1 O3 C23 C28 -90.0(3) . . . . ?
W1 O3 C23 C24 87.4(3) . . . . ?
O3 C23 C24 C25 -176.9(2) . . . . ?
C28 C23 C24 C25 0.5(4) . . . . ?
O3 C23 C24 C22 4.7(4) . . . . ?
C28 C23 C24 C22 -177.9(2) . . . . ?
C17 C22 C24 C25 83.1(3) . . . . ?
C17 C22 C24 C23 -98.6(3) . . . . ?
C23 C24 C25 C26 -0.5(4) . . . . ?
C22 C24 C25 C26 177.9(2) . . . . ?
C24 C25 C26 C27 -0.1(4) . . . . ?
C24 C25 C26 C29 177.7(2) . . . . ?
C25 C26 C27 C28 0.6(4) . . . . ?
C29 C26 C27 C28 -177.1(2) . . . . ?
C26 C27 C28 C23 -0.6(4) . . . . ?
C26 C27 C28 C33 177.0(2) . . . . ?
O3 C23 C28 C27 177.4(2) . . . . ?
C24 C23 C28 C27 0.1(4) . . . . ?
O3 C23 C28 C33 -0.1(4) . . . . ?
C24 C23 C28 C33 -177.5(2) . . . . ?
C27 C26 C29 C31 -147.7(3) . . . . ?
C25 C26 C29 C31 34.7(4) . . . . ?
C27 C26 C29 C30 92.5(3) . . . . ?
C25 C26 C29 C30 -85.1(4) . . . . ?
C27 C26 C29 C32 -27.2(4) . . . . ?
C25 C26 C29 C32 155.2(3) . . . . ?
C27 C28 C33 C35 -78.7(3) . . . . ?
C23 C28 C33 C35 98.8(3) . . . . ?
O4 C34 C35 C36 -174.9(2) . . . . ?
C39 C34 C35 C36 5.1(4) . . . . ?
O4 C34 C35 C33 5.9(4) . . . . ?
C39 C34 C35 C33 -174.1(2) . . . . ?
C28 C33 C35 C36 108.3(3) . . . . ?
C28 C33 C35 C34 -72.5(3) . . . . ?
C34 C35 C36 C37 -1.7(4) . . . . ?
C33 C35 C36 C37 177.4(2) . . . . ?
C35 C36 C37 C38 -1.5(4) . . . . ?
C35 C36 C37 C40 178.6(2) . . . . ?
C36 C37 C38 C39 1.7(4) . . . . ?
C40 C37 C38 C39 -178.4(3) . . . . ?
C37 C38 C39 C34 1.4(4) . . . . ?
C37 C38 C39 C44 -176.4(3) . . . . ?
O4 C34 C39 C38 175.1(2) . . . . ?
C35 C34 C39 C38 -4.9(4) . . . . ?
O4 C34 C39 C44 -7.0(4) . . . . ?
C35 C34 C39 C44 173.0(2) . . . . ?
C36 C37 C40 C43 172.8(3) . . . . ?
C38 C37 C40 C43 -7.2(4) . . . . ?
C36 C37 C40 C41 -66.8(4) . . . . ?
C38 C37 C40 C41 113.2(3) . . . . ?
C36 C37 C40 C42 52.3(4) . . . . ?
C38 C37 C40 C42 -127.7(3) . . . . ?
C38 C39 C44 C2 -108.7(3) . . . . ?
C34 C39 C44 C2 73.6(3) . . . . ?
C3 C2 C44 C39 81.0(3) . . . . ?
C1 C2 C44 C39 -97.5(3) . . . . ?

_refine_diff_density_max         1.322
_refine_diff_density_min         -2.351
_refine_diff_density_rms         0.105

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_9dotMeCN
_database_code_depnum_ccdc_archive 'CCDC 1861436'
_audit_update_record             
;
2018-08-10 deposited with the CCDC.
2018-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H70 O6 W, C2 H3 N'
_chemical_formula_sum            'C54 H73 N O6 W'
_chemical_formula_weight         1015.98

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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   27.38560(10)
_cell_length_b                   27.38560(10)
_cell_length_c                   26.8480(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     20135.2(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    51025
_cell_measurement_theta_min      3.3670
_cell_measurement_theta_max      29.5710

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             8416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.343
_shelx_estimated_absorpt_T_min   0.652
_shelx_estimated_absorpt_T_max   0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.51972
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.9g (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            118438
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.035
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11532
_reflns_number_gt                10974
_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       'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0053P)²+87.9493P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         11532
_refine_ls_number_parameters     612
_refine_ls_number_restraints     176
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0620
_refine_ls_wR_factor_gt          0.0612
_refine_ls_goodness_of_fit_ref   1.279
_refine_ls_restrained_S_all      1.270
_refine_ls_shift/su_max          0.006
_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
W1 W 0.64296(2) 0.94178(2) 0.32640(2) 0.01409(3) Uani 1 1 d . . . . .
O1 O 0.62961(7) 0.91612(7) 0.39297(7) 0.0177(4) Uani 1 1 d . . . . .
O2 O 0.59001(7) 0.89878(7) 0.30638(7) 0.0144(4) Uani 1 1 d . . . . .
O3 O 0.63467(7) 0.96976(7) 0.26002(7) 0.0156(4) Uani 1 1 d . . . . .
O4 O 0.59954(7) 0.99155(7) 0.34534(7) 0.0159(4) Uani 1 1 d . . . . .
C1 C 0.58364(11) 0.90255(11) 0.40860(10) 0.0192(6) Uani 1 1 d . . . . .
C2 C 0.55218(12) 0.93572(11) 0.43189(11) 0.0211(6) Uani 1 1 d . . . . .
C3 C 0.50476(12) 0.92040(11) 0.44400(11) 0.0250(7) Uani 1 1 d . . . . .
H3 H 0.483245 0.943194 0.459173 0.030 Uiso 1 1 calc R U . . .
C4 C 0.48781(13) 0.87345(12) 0.43484(11) 0.0274(7) Uani 1 1 d . . . . .
C5 C 0.52081(13) 0.84096(11) 0.41248(11) 0.0250(7) Uani 1 1 d . . . . .
H5 H 0.510481 0.808444 0.406080 0.030 Uiso 1 1 calc R U . . .
C6 C 0.56793(12) 0.85441(11) 0.39933(11) 0.0221(6) Uani 1 1 d . . . . .
C7 C 0.43573(14) 0.85627(13) 0.44701(13) 0.0343(9) Uani 1 1 d . . . . .
C8 C 0.40595(14) 0.89593(15) 0.47396(15) 0.0409(10) Uani 1 1 d . . . . .
H8A H 0.404179 0.925179 0.453013 0.061 Uiso 1 1 calc R U . . .
H8B H 0.421825 0.904079 0.505604 0.061 Uiso 1 1 calc R U . . .
H8C H 0.372896 0.883784 0.480434 0.061 Uiso 1 1 calc R U . . .
C9 C 0.43773(18) 0.81045(15) 0.47979(17) 0.0549(13) Uani 1 1 d . . . . .
H9A H 0.404443 0.799296 0.486878 0.082 Uiso 1 1 calc R U . . .
H9B H 0.454387 0.818147 0.511127 0.082 Uiso 1 1 calc R U . . .
H9C H 0.455628 0.784636 0.462311 0.082 Uiso 1 1 calc R U . . .
C10 C 0.40938(16) 0.84338(17) 0.39835(15) 0.0510(12) Uani 1 1 d . . . . .
H10A H 0.427718 0.817944 0.380750 0.077 Uiso 1 1 calc R U . . .
H10B H 0.407123 0.872527 0.377304 0.077 Uiso 1 1 calc R U . . .
H10C H 0.376478 0.831418 0.405897 0.077 Uiso 1 1 calc R U . . .
C11 C 0.60098(12) 0.81824(11) 0.37391(11) 0.0227(6) Uani 1 1 d . . . . .
H11A H 0.596919 0.786045 0.390161 0.027 Uiso 1 1 calc R U . . .
H11B H 0.635249 0.828620 0.378983 0.027 Uiso 1 1 calc R U . . .
C12 C 0.59065(10) 0.85279(10) 0.28650(10) 0.0151(5) Uani 1 1 d . . . . .
C13 C 0.59206(10) 0.81227(10) 0.31843(11) 0.0176(6) Uani 1 1 d . . . . .
C14 C 0.58901(10) 0.76586(10) 0.29745(11) 0.0185(6) Uani 1 1 d . . . . .
H14 H 0.589148 0.738292 0.318929 0.022 Uiso 1 1 calc R U . . .
C15 C 0.58577(10) 0.75816(10) 0.24610(11) 0.0160(5) Uani 1 1 d . . . . .
C16 C 0.58851(10) 0.79942(10) 0.21556(11) 0.0163(6) Uani 1 1 d . . . . .
H16 H 0.588135 0.795213 0.180440 0.020 Uiso 1 1 calc R U . . .
C17 C 0.59178(10) 0.84670(10) 0.23500(10) 0.0155(5) Uani 1 1 d . . . . .
C18 C 0.58187(10) 0.70615(10) 0.22558(11) 0.0184(6) Uani 1 1 d . . . . .
C19 C 0.54233(15) 0.67740(13) 0.25325(14) 0.0380(9) Uani 1 1 d . . . . .
H19A H 0.511215 0.694950 0.251051 0.057 Uiso 1 1 calc R U . . .
H19B H 0.551639 0.673814 0.288307 0.057 Uiso 1 1 calc R U . . .
H19C H 0.538815 0.645028 0.238110 0.057 Uiso 1 1 calc R U . . .
C20 C 0.63052(14) 0.68043(15) 0.2330(2) 0.0659(17) Uani 1 1 d . . . . .
H20A H 0.627907 0.646559 0.221554 0.099 Uiso 1 1 calc R U . . .
H20B H 0.639123 0.680825 0.268463 0.099 Uiso 1 1 calc R U . . .
H20C H 0.655878 0.697313 0.213892 0.099 Uiso 1 1 calc R U . . .
C21 C 0.5681(2) 0.70571(13) 0.17076(14) 0.0543(13) Uani 1 1 d . . . . .
H21A H 0.593795 0.721850 0.151372 0.081 Uiso 1 1 calc R U . . .
H21B H 0.537191 0.723119 0.166127 0.081 Uiso 1 1 calc R U . . .
H21C H 0.564527 0.671890 0.159423 0.081 Uiso 1 1 calc R U . . .
C22 C 0.60255(11) 0.88947(10) 0.20046(10) 0.0173(6) Uani 1 1 d . . . . .
H22A H 0.637417 0.898206 0.204366 0.021 Uiso 1 1 calc R U . . .
H22B H 0.598032 0.878142 0.165744 0.021 Uiso 1 1 calc R U . . .
C23 C 0.59024(10) 0.97444(10) 0.23595(10) 0.0162(5) Uani 1 1 d . . . . .
C24 C 0.57259(10) 0.93551(10) 0.20736(10) 0.0157(5) Uani 1 1 d . . . . .
C25 C 0.52768(10) 0.94014(10) 0.18315(10) 0.0165(6) Uani 1 1 d . . . . .
H25 H 0.515601 0.913278 0.164465 0.020 Uiso 1 1 calc R U . . .
C26 C 0.49992(10) 0.98279(10) 0.18543(10) 0.0172(6) Uani 1 1 d . . . . .
C27 C 0.51908(11) 1.02097(10) 0.21386(11) 0.0182(6) Uani 1 1 d . . . . .
H27 H 0.501255 1.050686 0.215584 0.022 Uiso 1 1 calc R U . . .
C28 C 0.56292(10) 1.01767(10) 0.23978(10) 0.0167(6) Uani 1 1 d . . . . .
C29 C 0.45136(11) 0.98981(11) 0.15709(11) 0.0203(6) Uani 1 1 d . . . . .
C30 C 0.43242(13) 0.94201(12) 0.13492(14) 0.0328(8) Uani 1 1 d . . . . .
H30A H 0.401578 0.948077 0.117468 0.049 Uiso 1 1 calc R U . . .
H30B H 0.427030 0.918284 0.161688 0.049 Uiso 1 1 calc R U . . .
H30C H 0.456499 0.929023 0.111395 0.049 Uiso 1 1 calc R U . . .
C31 C 0.45972(13) 1.02606(12) 0.11419(13) 0.0295(7) Uani 1 1 d . . . . .
H31A H 0.482434 1.011798 0.090023 0.044 Uiso 1 1 calc R U . . .
H31B H 0.473532 1.056411 0.127437 0.044 Uiso 1 1 calc R U . . .
H31C H 0.428537 1.033064 0.097780 0.044 Uiso 1 1 calc R U . . .
C32 C 0.41195(12) 1.01010(14) 0.19221(14) 0.0331(8) Uani 1 1 d . . . . .
H32A H 0.381873 1.016019 0.173383 0.050 Uiso 1 1 calc R U . . .
H32B H 0.423353 1.040819 0.206893 0.050 Uiso 1 1 calc R U . . .
H32C H 0.405506 0.986404 0.218764 0.050 Uiso 1 1 calc R U . . .
C33 C 0.57794(11) 1.06059(10) 0.27252(11) 0.0191(6) Uani 1 1 d . . . . .
H33A H 0.613671 1.059465 0.278000 0.023 Uiso 1 1 calc R U . . .
H33B H 0.570246 1.091486 0.255064 0.023 Uiso 1 1 calc R U . . .
C34 C 0.56639(10) 1.02574(10) 0.35818(11) 0.0166(6) Uani 1 1 d . . . . .
C35 C 0.55213(10) 1.06000(10) 0.32252(11) 0.0188(6) Uani 1 1 d . . . . .
C36 C 0.51365(11) 1.09096(11) 0.33489(12) 0.0246(7) Uani 1 1 d . . . . .
H36 H 0.502350 1.113776 0.310855 0.030 Uiso 1 1 calc R U . . .
C37 C 0.49105(11) 1.08947(12) 0.38178(13) 0.0289(8) Uani 1 1 d . . . . .
C38 C 0.50910(11) 1.05711(12) 0.41681(12) 0.0251(7) Uani 1 1 d . . . . .
H38 H 0.495109 1.057001 0.449192 0.030 Uiso 1 1 calc R U . . .
C39 C 0.54703(11) 1.02463(10) 0.40647(11) 0.0198(6) Uani 1 1 d . . . . .
C40 C 0.4441(3) 1.1144(3) 0.4010(3) 0.0201(15) Uani 0.503(6) 1 d D U P A 1
C41 C 0.4216(3) 1.1398(3) 0.3560(3) 0.0275(16) Uani 0.503(6) 1 d D U P A 1
H41A H 0.413765 1.115473 0.330438 0.041 Uiso 0.503(6) 1 calc R U P A 1
H41B H 0.391639 1.156714 0.366131 0.041 Uiso 0.503(6) 1 calc R U P A 1
H41C H 0.444819 1.163560 0.342431 0.041 Uiso 0.503(6) 1 calc R U P A 1
C42 C 0.4565(2) 1.1521(2) 0.4412(2) 0.0255(15) Uani 0.503(6) 1 d D U P A 1
H42A H 0.470946 1.135592 0.469981 0.038 Uiso 0.503(6) 1 calc R U P A 1
H42B H 0.479786 1.175898 0.427773 0.038 Uiso 0.503(6) 1 calc R U P A 1
H42C H 0.426605 1.169052 0.451474 0.038 Uiso 0.503(6) 1 calc R U P A 1
C43 C 0.4056(2) 1.0789(2) 0.4225(3) 0.0287(15) Uani 0.503(6) 1 d D U P A 1
H43A H 0.419145 1.062077 0.451530 0.043 Uiso 0.503(6) 1 calc R U P A 1
H43B H 0.376471 1.097320 0.432400 0.043 Uiso 0.503(6) 1 calc R U P A 1
H43C H 0.396677 1.054869 0.396999 0.043 Uiso 0.503(6) 1 calc R U P A 1
C40X C 0.4496(3) 1.1299(3) 0.3866(3) 0.0223(16) Uani 0.497(6) 1 d D U P A 2
C41X C 0.4083(3) 1.1187(3) 0.3499(3) 0.0276(16) Uani 0.497(6) 1 d D U P A 2
H41D H 0.420579 1.121564 0.315711 0.041 Uiso 0.497(6) 1 calc R U P A 2
H41E H 0.396352 1.085429 0.355507 0.041 Uiso 0.497(6) 1 calc R U P A 2
H41F H 0.381565 1.141961 0.354908 0.041 Uiso 0.497(6) 1 calc R U P A 2
C42X C 0.4301(2) 1.1253(3) 0.4395(2) 0.0294(16) Uani 0.497(6) 1 d D U P A 2
H42D H 0.456335 1.132417 0.463187 0.044 Uiso 0.497(6) 1 calc R U P A 2
H42E H 0.403303 1.148557 0.444322 0.044 Uiso 0.497(6) 1 calc R U P A 2
H42F H 0.418090 1.092025 0.444921 0.044 Uiso 0.497(6) 1 calc R U P A 2
C43X C 0.4670(2) 1.1826(2) 0.3791(3) 0.0286(16) Uani 0.497(6) 1 d D U P A 2
H43D H 0.479745 1.186432 0.345197 0.043 Uiso 0.497(6) 1 calc R U P A 2
H43E H 0.439573 1.205025 0.384110 0.043 Uiso 0.497(6) 1 calc R U P A 2
H43F H 0.492860 1.189986 0.403171 0.043 Uiso 0.497(6) 1 calc R U P A 2
C44 C 0.56691(12) 0.98820(11) 0.44343(11) 0.0224(6) Uani 1 1 d . . . . .
H44A H 0.555051 0.996852 0.477124 0.027 Uiso 1 1 calc R U . . .
H44B H 0.602990 0.990453 0.443737 0.027 Uiso 1 1 calc R U . . .
O5 O 0.68314(7) 0.89178(7) 0.30583(8) 0.0197(4) Uani 1 1 d . . . . .
C45 C 0.72995(11) 0.86965(11) 0.29549(11) 0.0206(6) Uani 1 1 d . . . . .
C46 C 0.71936(12) 0.82173(12) 0.26880(13) 0.0277(7) Uani 1 1 d . . . . .
H46A H 0.698342 0.801314 0.289756 0.042 Uiso 1 1 calc R U . . .
H46B H 0.750105 0.804572 0.262293 0.042 Uiso 1 1 calc R U . . .
H46C H 0.702806 0.828476 0.237176 0.042 Uiso 1 1 calc R U . . .
C47 C 0.75787(12) 0.90466(13) 0.26222(14) 0.0337(8) Uani 1 1 d . . . . .
H47A H 0.739570 0.909900 0.231311 0.051 Uiso 1 1 calc R U . . .
H47B H 0.789951 0.890784 0.254375 0.051 Uiso 1 1 calc R U . . .
H47C H 0.762133 0.935900 0.279478 0.051 Uiso 1 1 calc R U . . .
C48 C 0.75482(13) 0.86148(13) 0.34543(13) 0.0313(8) Uani 1 1 d . . . . .
H48A H 0.758986 0.892885 0.362412 0.047 Uiso 1 1 calc R U . . .
H48B H 0.786851 0.846422 0.340073 0.047 Uiso 1 1 calc R U . . .
H48C H 0.734643 0.839876 0.366005 0.047 Uiso 1 1 calc R U . . .
O6 O 0.69737(7) 0.97735(7) 0.34504(8) 0.0218(4) Uani 1 1 d . . . . .
C49 C 0.72459(12) 1.01786(12) 0.36586(14) 0.0291(7) Uani 1 1 d . . . . .
C50 C 0.7328(3) 1.0527(2) 0.3240(2) 0.112(3) Uani 1 1 d . . . . .
H50A H 0.748738 1.035729 0.296346 0.167 Uiso 1 1 calc R U . . .
H50B H 0.753594 1.079613 0.335395 0.167 Uiso 1 1 calc R U . . .
H50C H 0.701307 1.065809 0.312806 0.167 Uiso 1 1 calc R U . . .
C51 C 0.77237(17) 0.9985(2) 0.3849(3) 0.098(3) Uani 1 1 d . . . . .
H51A H 0.766214 0.973742 0.410510 0.148 Uiso 1 1 calc R U . . .
H51B H 0.791447 1.025276 0.399229 0.148 Uiso 1 1 calc R U . . .
H51C H 0.790623 0.983730 0.357319 0.148 Uiso 1 1 calc R U . . .
C52 C 0.69544(16) 1.04004(17) 0.40706(18) 0.0568(13) Uani 1 1 d . . . . .
H52A H 0.664400 1.052226 0.393813 0.085 Uiso 1 1 calc R U . . .
H52B H 0.713786 1.067154 0.421806 0.085 Uiso 1 1 calc R U . . .
H52C H 0.689002 1.015303 0.432606 0.085 Uiso 1 1 calc R U . . .
N1 N 0.3863(2) 0.9609(3) 0.3265(3) 0.139(3) Uani 1 1 d . . . . .
C53 C 0.4264(2) 0.95332(18) 0.32186(19) 0.0617(14) Uani 1 1 d . . . . .
C54 C 0.47752(13) 0.94291(14) 0.31560(14) 0.0354(8) Uani 1 1 d . . . . .
H54A H 0.485319 0.941603 0.279995 0.053 Uiso 1 1 calc R U . . .
H54B H 0.485181 0.911394 0.331020 0.053 Uiso 1 1 calc R U . . .
H54C H 0.496892 0.968643 0.331502 0.053 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O5 1.841(2) . ?
W1 O6 1.849(2) . ?
W1 O4 1.8789(19) . ?
W1 O2 1.9440(19) . ?
W1 O3 1.9532(19) . ?
W1 O1 1.9548(19) . ?
O1 C1 1.378(4) . ?
O2 C12 1.368(3) . ?
O3 C23 1.384(3) . ?
O4 C34 1.349(3) . ?
C1 C2 1.399(4) . ?
C1 C6 1.409(4) . ?
C2 C3 1.403(4) . ?
C2 C44 1.525(4) . ?
C3 C4 1.389(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(5) . ?
C4 C7 1.537(5) . ?
C5 C6 1.388(4) . ?
C5 H5 0.9500 . ?
C6 C11 1.505(4) . ?
C7 C9 1.534(6) . ?
C7 C10 1.534(5) . ?
C7 C8 1.539(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.518(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.393(4) . ?
C12 C13 1.403(4) . ?
C13 C14 1.393(4) . ?
C14 C15 1.398(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(4) . ?
C15 C18 1.531(4) . ?
C16 C17 1.399(4) . ?
C16 H16 0.9500 . ?
C17 C22 1.523(4) . ?
C18 C21 1.519(5) . ?
C18 C20 1.520(5) . ?
C18 C19 1.531(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.516(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.400(4) . ?
C23 C28 1.404(4) . ?
C24 C25 1.397(4) . ?
C25 C26 1.395(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.397(4) . ?
C26 C29 1.544(4) . ?
C27 C28 1.391(4) . ?
C27 H27 0.9500 . ?
C28 C33 1.524(4) . ?
C29 C30 1.529(4) . ?
C29 C32 1.537(4) . ?
C29 C31 1.538(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.517(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.396(4) . ?
C34 C39 1.401(4) . ?
C35 C36 1.393(4) . ?
C36 C37 1.403(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.383(5) . ?
C37 C40 1.545(8) . ?
C37 C40X 1.591(9) . ?
C38 C39 1.396(4) . ?
C38 H38 0.9500 . ?
C39 C44 1.509(4) . ?
C40 C41 1.526(9) . ?
C40 C42 1.530(9) . ?
C40 C43 1.547(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C40X C42X 1.522(9) . ?
C40X C41X 1.530(9) . ?
C40X C43X 1.534(9) . ?
C41X H41D 0.9800 . ?
C41X H41E 0.9800 . ?
C41X H41F 0.9800 . ?
C42X H42D 0.9800 . ?
C42X H42E 0.9800 . ?
C42X H42F 0.9800 . ?
C43X H43D 0.9800 . ?
C43X H43E 0.9800 . ?
C43X H43F 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O5 C45 1.445(3) . ?
C45 C47 1.517(5) . ?
C45 C48 1.520(4) . ?
C45 C46 1.523(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O6 C49 1.449(4) . ?
C49 C50 1.492(6) . ?
C49 C52 1.493(5) . ?
C49 C51 1.502(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N1 C53 1.126(7) . ?
C53 C54 1.438(6) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 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
O5 W1 O6 89.51(9) . . ?
O5 W1 O4 177.17(9) . . ?
O6 W1 O4 93.13(9) . . ?
O5 W1 O2 84.97(8) . . ?
O6 W1 O2 174.31(8) . . ?
O4 W1 O2 92.42(8) . . ?
O5 W1 O3 95.02(8) . . ?
O6 W1 O3 97.70(9) . . ?
O4 W1 O3 83.62(8) . . ?
O2 W1 O3 84.18(8) . . ?
O5 W1 O1 96.82(9) . . ?
O6 W1 O1 95.32(9) . . ?
O4 W1 O1 83.97(8) . . ?
O2 W1 O1 84.00(8) . . ?
O3 W1 O1 162.45(8) . . ?
C1 O1 W1 123.11(17) . . ?
C12 O2 W1 131.00(17) . . ?
C23 O3 W1 124.38(16) . . ?
C34 O4 W1 176.96(18) . . ?
O1 C1 C2 121.6(3) . . ?
O1 C1 C6 118.5(3) . . ?
C2 C1 C6 119.9(3) . . ?
C1 C2 C3 118.6(3) . . ?
C1 C2 C44 122.7(3) . . ?
C3 C2 C44 118.7(3) . . ?
C4 C3 C2 123.0(3) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C3 C4 C5 116.6(3) . . ?
C3 C4 C7 123.8(3) . . ?
C5 C4 C7 119.6(3) . . ?
C6 C5 C4 122.7(3) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 C1 119.2(3) . . ?
C5 C6 C11 120.0(3) . . ?
C1 C6 C11 120.8(3) . . ?
C9 C7 C10 108.5(3) . . ?
C9 C7 C4 109.8(3) . . ?
C10 C7 C4 109.0(3) . . ?
C9 C7 C8 109.1(3) . . ?
C10 C7 C8 108.3(4) . . ?
C4 C7 C8 112.1(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C13 114.8(3) . . ?
C6 C11 H11A 108.6 . . ?
C13 C11 H11A 108.6 . . ?
C6 C11 H11B 108.6 . . ?
C13 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
O2 C12 C17 119.9(2) . . ?
O2 C12 C13 119.3(2) . . ?
C17 C12 C13 120.8(3) . . ?
C14 C13 C12 118.2(3) . . ?
C14 C13 C11 120.3(3) . . ?
C12 C13 C11 121.3(3) . . ?
C13 C14 C15 122.7(3) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C14 C15 C16 116.9(3) . . ?
C14 C15 C18 120.0(3) . . ?
C16 C15 C18 123.0(3) . . ?
C15 C16 C17 122.2(3) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C12 C17 C16 118.7(3) . . ?
C12 C17 C22 121.1(2) . . ?
C16 C17 C22 119.8(2) . . ?
C21 C18 C20 109.9(4) . . ?
C21 C18 C15 111.9(3) . . ?
C20 C18 C15 108.8(3) . . ?
C21 C18 C19 106.9(3) . . ?
C20 C18 C19 108.5(3) . . ?
C15 C18 C19 110.7(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C17 117.4(2) . . ?
C24 C22 H22A 107.9 . . ?
C17 C22 H22A 107.9 . . ?
C24 C22 H22B 107.9 . . ?
C17 C22 H22B 107.9 . . ?
H22A C22 H22B 107.2 . . ?
O3 C23 C24 119.3(2) . . ?
O3 C23 C28 120.8(2) . . ?
C24 C23 C28 119.9(3) . . ?
C25 C24 C23 119.3(3) . . ?
C25 C24 C22 119.7(3) . . ?
C23 C24 C22 120.9(3) . . ?
C26 C25 C24 122.4(3) . . ?
C26 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C25 C26 C27 116.5(3) . . ?
C25 C26 C29 123.5(3) . . ?
C27 C26 C29 120.0(2) . . ?
C28 C27 C26 123.3(3) . . ?
C28 C27 H27 118.4 . . ?
C26 C27 H27 118.4 . . ?
C27 C28 C23 118.6(3) . . ?
C27 C28 C33 118.1(3) . . ?
C23 C28 C33 123.3(3) . . ?
C30 C29 C32 108.1(3) . . ?
C30 C29 C31 108.2(3) . . ?
C32 C29 C31 109.3(3) . . ?
C30 C29 C26 112.2(2) . . ?
C32 C29 C26 110.3(2) . . ?
C31 C29 C26 108.7(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C28 112.1(2) . . ?
C35 C33 H33A 109.2 . . ?
C28 C33 H33A 109.2 . . ?
C35 C33 H33B 109.2 . . ?
C28 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
O4 C34 C35 118.7(3) . . ?
O4 C34 C39 118.4(3) . . ?
C35 C34 C39 122.9(3) . . ?
C36 C35 C34 117.2(3) . . ?
C36 C35 C33 123.9(3) . . ?
C34 C35 C33 118.9(3) . . ?
C35 C36 C37 122.0(3) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C38 C37 C36 118.1(3) . . ?
C38 C37 C40 110.7(4) . . ?
C36 C37 C40 130.9(4) . . ?
C38 C37 C40X 130.2(4) . . ?
C36 C37 C40X 111.5(4) . . ?
C37 C38 C39 122.6(3) . . ?
C37 C38 H38 118.7 . . ?
C39 C38 H38 118.7 . . ?
C38 C39 C34 116.9(3) . . ?
C38 C39 C44 124.0(3) . . ?
C34 C39 C44 119.1(3) . . ?
C41 C40 C42 109.9(6) . . ?
C41 C40 C37 105.9(6) . . ?
C42 C40 C37 110.5(5) . . ?
C41 C40 C43 107.7(6) . . ?
C42 C40 C43 108.3(6) . . ?
C37 C40 C43 114.5(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42X C40X C41X 109.0(6) . . ?
C42X C40X C43X 108.0(6) . . ?
C41X C40X C43X 109.5(7) . . ?
C42X C40X C37 105.6(5) . . ?
C41X C40X C37 109.7(6) . . ?
C43X C40X C37 114.9(6) . . ?
C40X C41X H41D 109.5 . . ?
C40X C41X H41E 109.5 . . ?
H41D C41X H41E 109.5 . . ?
C40X C41X H41F 109.5 . . ?
H41D C41X H41F 109.5 . . ?
H41E C41X H41F 109.5 . . ?
C40X C42X H42D 109.5 . . ?
C40X C42X H42E 109.5 . . ?
H42D C42X H42E 109.5 . . ?
C40X C42X H42F 109.5 . . ?
H42D C42X H42F 109.5 . . ?
H42E C42X H42F 109.5 . . ?
C40X C43X H43D 109.5 . . ?
C40X C43X H43E 109.5 . . ?
H43D C43X H43E 109.5 . . ?
C40X C43X H43F 109.5 . . ?
H43D C43X H43F 109.5 . . ?
H43E C43X H43F 109.5 . . ?
C39 C44 C2 113.2(3) . . ?
C39 C44 H44A 108.9 . . ?
C2 C44 H44A 108.9 . . ?
C39 C44 H44B 108.9 . . ?
C2 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C45 O5 W1 154.12(19) . . ?
O5 C45 C47 107.2(2) . . ?
O5 C45 C48 106.8(2) . . ?
C47 C45 C48 112.7(3) . . ?
O5 C45 C46 106.4(2) . . ?
C47 C45 C46 111.3(3) . . ?
C48 C45 C46 111.9(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 O6 W1 157.3(2) . . ?
O6 C49 C50 106.1(3) . . ?
O6 C49 C52 108.8(3) . . ?
C50 C49 C52 112.2(4) . . ?
O6 C49 C51 108.0(3) . . ?
C50 C49 C51 110.6(5) . . ?
C52 C49 C51 111.0(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N1 C53 C54 179.1(8) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 O1 C1 C2 -90.4(3) . . . . ?
W1 O1 C1 C6 87.8(3) . . . . ?
O1 C1 C2 C3 176.0(3) . . . . ?
C6 C1 C2 C3 -2.1(4) . . . . ?
O1 C1 C2 C44 -2.4(4) . . . . ?
C6 C1 C2 C44 179.5(3) . . . . ?
C1 C2 C3 C4 1.3(5) . . . . ?
C44 C2 C3 C4 179.8(3) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C2 C3 C4 C7 -178.9(3) . . . . ?
C3 C4 C5 C6 -0.8(5) . . . . ?
C7 C4 C5 C6 178.3(3) . . . . ?
C4 C5 C6 C1 -0.1(5) . . . . ?
C4 C5 C6 C11 -178.0(3) . . . . ?
O1 C1 C6 C5 -176.6(3) . . . . ?
C2 C1 C6 C5 1.5(4) . . . . ?
O1 C1 C6 C11 1.3(4) . . . . ?
C2 C1 C6 C11 179.4(3) . . . . ?
C3 C4 C7 C9 -125.6(4) . . . . ?
C5 C4 C7 C9 55.4(4) . . . . ?
C3 C4 C7 C10 115.6(4) . . . . ?
C5 C4 C7 C10 -63.3(4) . . . . ?
C3 C4 C7 C8 -4.2(5) . . . . ?
C5 C4 C7 C8 176.8(3) . . . . ?
C5 C6 C11 C13 79.9(4) . . . . ?
C1 C6 C11 C13 -98.0(3) . . . . ?
W1 O2 C12 C17 -90.3(3) . . . . ?
W1 O2 C12 C13 87.2(3) . . . . ?
O2 C12 C13 C14 175.3(2) . . . . ?
C17 C12 C13 C14 -7.2(4) . . . . ?
O2 C12 C13 C11 -9.8(4) . . . . ?
C17 C12 C13 C11 167.7(3) . . . . ?
C6 C11 C13 C14 -133.2(3) . . . . ?
C6 C11 C13 C12 52.1(4) . . . . ?
C12 C13 C14 C15 1.5(4) . . . . ?
C11 C13 C14 C15 -173.4(3) . . . . ?
C13 C14 C15 C16 3.6(4) . . . . ?
C13 C14 C15 C18 -179.2(3) . . . . ?
C14 C15 C16 C17 -3.3(4) . . . . ?
C18 C15 C16 C17 179.6(3) . . . . ?
O2 C12 C17 C16 -175.0(2) . . . . ?
C13 C12 C17 C16 7.5(4) . . . . ?
O2 C12 C17 C22 12.4(4) . . . . ?
C13 C12 C17 C22 -165.1(3) . . . . ?
C15 C16 C17 C12 -2.1(4) . . . . ?
C15 C16 C17 C22 170.6(3) . . . . ?
C14 C15 C18 C21 168.0(3) . . . . ?
C16 C15 C18 C21 -14.9(4) . . . . ?
C14 C15 C18 C20 -70.3(4) . . . . ?
C16 C15 C18 C20 106.8(4) . . . . ?
C14 C15 C18 C19 48.9(4) . . . . ?
C16 C15 C18 C19 -134.1(3) . . . . ?
C12 C17 C22 C24 -51.7(4) . . . . ?
C16 C17 C22 C24 135.8(3) . . . . ?
W1 O3 C23 C24 -87.3(3) . . . . ?
W1 O3 C23 C28 93.0(3) . . . . ?
O3 C23 C24 C25 179.8(2) . . . . ?
C28 C23 C24 C25 -0.4(4) . . . . ?
O3 C23 C24 C22 -3.0(4) . . . . ?
C28 C23 C24 C22 176.8(3) . . . . ?
C17 C22 C24 C25 -86.6(3) . . . . ?
C17 C22 C24 C23 96.2(3) . . . . ?
C23 C24 C25 C26 1.5(4) . . . . ?
C22 C24 C25 C26 -175.8(3) . . . . ?
C24 C25 C26 C27 -0.7(4) . . . . ?
C24 C25 C26 C29 177.0(3) . . . . ?
C25 C26 C27 C28 -1.2(4) . . . . ?
C29 C26 C27 C28 -179.0(3) . . . . ?
C26 C27 C28 C23 2.2(4) . . . . ?
C26 C27 C28 C33 -175.6(3) . . . . ?
O3 C23 C28 C27 178.4(2) . . . . ?
C24 C23 C28 C27 -1.4(4) . . . . ?
O3 C23 C28 C33 -4.0(4) . . . . ?
C24 C23 C28 C33 176.3(3) . . . . ?
C25 C26 C29 C30 11.2(4) . . . . ?
C27 C26 C29 C30 -171.1(3) . . . . ?
C25 C26 C29 C32 131.7(3) . . . . ?
C27 C26 C29 C32 -50.6(4) . . . . ?
C25 C26 C29 C31 -108.4(3) . . . . ?
C27 C26 C29 C31 69.3(3) . . . . ?
C27 C28 C33 C35 80.4(3) . . . . ?
C23 C28 C33 C35 -97.2(3) . . . . ?
O4 C34 C35 C36 172.3(2) . . . . ?
C39 C34 C35 C36 -6.3(4) . . . . ?
O4 C34 C35 C33 -5.9(4) . . . . ?
C39 C34 C35 C33 175.5(3) . . . . ?
C28 C33 C35 C36 -104.5(3) . . . . ?
C28 C33 C35 C34 73.6(3) . . . . ?
C34 C35 C36 C37 2.4(4) . . . . ?
C33 C35 C36 C37 -179.5(3) . . . . ?
C35 C36 C37 C38 2.1(5) . . . . ?
C35 C36 C37 C40 -170.2(4) . . . . ?
C35 C36 C37 C40X 178.0(4) . . . . ?
C36 C37 C38 C39 -3.1(5) . . . . ?
C40 C37 C38 C39 170.7(4) . . . . ?
C40X C37 C38 C39 -178.1(4) . . . . ?
C37 C38 C39 C34 -0.4(4) . . . . ?
C37 C38 C39 C44 -178.7(3) . . . . ?
O4 C34 C39 C38 -173.3(2) . . . . ?
C35 C34 C39 C38 5.3(4) . . . . ?
O4 C34 C39 C44 5.1(4) . . . . ?
C35 C34 C39 C44 -176.3(3) . . . . ?
C38 C37 C40 C41 -167.6(5) . . . . ?
C36 C37 C40 C41 5.2(8) . . . . ?
C38 C37 C40 C42 73.5(6) . . . . ?
C36 C37 C40 C42 -113.8(6) . . . . ?
C38 C37 C40 C43 -49.1(6) . . . . ?
C36 C37 C40 C43 123.7(6) . . . . ?
C38 C37 C40X C42X -2.4(8) . . . . ?
C36 C37 C40X C42X -177.7(5) . . . . ?
C38 C37 C40X C41X -119.7(6) . . . . ?
C36 C37 C40X C41X 65.0(6) . . . . ?
C38 C37 C40X C43X 116.4(6) . . . . ?
C36 C37 C40X C43X -58.8(6) . . . . ?
C38 C39 C44 C2 107.1(3) . . . . ?
C34 C39 C44 C2 -71.2(3) . . . . ?
C1 C2 C44 C39 100.8(3) . . . . ?
C3 C2 C44 C39 -77.6(3) . . . . ?
O6 W1 O5 C45 -5.9(4) . . . . ?
O2 W1 O5 C45 175.5(4) . . . . ?
O3 W1 O5 C45 91.8(4) . . . . ?
O1 W1 O5 C45 -101.2(4) . . . . ?
W1 O5 C45 C47 -51.8(5) . . . . ?
W1 O5 C45 C48 69.2(5) . . . . ?
W1 O5 C45 C46 -171.0(3) . . . . ?
O5 W1 O6 C49 -176.8(6) . . . . ?
O4 W1 O6 C49 4.2(6) . . . . ?
O3 W1 O6 C49 88.2(6) . . . . ?
O1 W1 O6 C49 -80.0(6) . . . . ?
W1 O6 C49 C50 -89.8(7) . . . . ?
W1 O6 C49 C52 31.0(7) . . . . ?
W1 O6 C49 C51 151.6(5) . . . . ?

_refine_diff_density_max         0.714
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.076


#===END

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
