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

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

data_mt9_c2
_database_code_depnum_ccdc_archive 'CCDC 2110527'
loop_
_audit_author_name
_audit_author_address
'Denis Spasyuk'
;Canadian Light Source Inc 
Canada
;
_audit_update_record             
;
2021-09-18 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H76 Cl N2 O2 P'
_chemical_formula_sum            'C59 H76 Cl N2 O2 P'
_chemical_formula_weight         911.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1420 0.1500 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0100 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0970 0.0890 '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                   19.486(4)
_cell_length_b                   15.653(3)
_cell_length_c                   18.087(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.44(3)
_cell_angle_gamma                90
_cell_volume                     5407(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    107369
_cell_measurement_theta_min      1.033
_cell_measurement_theta_max      24.206

_exptl_crystal_description       block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_F_000             1968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.130
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2104
_exptl_absorpt_correction_T_max  0.2658
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.68883
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'Pilatus 6M'
_diffrn_measurement_method       'κ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            107369
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_theta_min         1.033
_diffrn_reflns_theta_max         24.206
_diffrn_reflns_theta_full        24.206
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             9453
_reflns_number_gt                8053
_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       'MxDC, (Fodje, 2012)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXL2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ShelXle (Hubschle, 2011)'
_computing_publication_material  'Linxtl  6.0.1'
_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)+(0.1413P)²+1.5893P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.040(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9453
_refine_ls_number_parameters     603
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0683
_refine_ls_wR_factor_ref         0.2281
_refine_ls_wR_factor_gt          0.1975
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_restrained_S_all      1.176
_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 0.80915(12) 0.47026(14) 0.73151(13) 0.0368(5) Uani 1 1 d . . . . .
C2 C 0.87270(12) 0.51625(14) 0.64274(13) 0.0353(5) Uani 1 1 d . . . . .
H2 H 0.908474 0.518731 0.613951 0.042 Uiso 1 1 calc R U . . .
C3 C 0.81708(12) 0.57061(14) 0.63751(12) 0.0346(5) Uani 1 1 d . . . . .
C4 C 0.71904(12) 0.58525(14) 0.71277(13) 0.0369(5) Uani 1 1 d . . . . .
C5 C 0.73048(13) 0.65733(15) 0.76050(14) 0.0411(6) Uani 1 1 d . . . . .
C6 C 0.67106(14) 0.69381(18) 0.78256(17) 0.0518(7) Uani 1 1 d . . . . .
H6 H 0.676799 0.742357 0.814718 0.062 Uiso 1 1 calc R U . . .
C7 C 0.60463(15) 0.65987(19) 0.75804(18) 0.0574(8) Uani 1 1 d . . . . .
H7 H 0.565655 0.684713 0.774255 0.069 Uiso 1 1 calc R U . . .
C8 C 0.59471(14) 0.58933(18) 0.70960(17) 0.0514(7) Uani 1 1 d . . . . .
H8 H 0.548840 0.567426 0.692474 0.062 Uiso 1 1 calc R U . . .
C9 C 0.65173(13) 0.55040(15) 0.68593(14) 0.0401(6) Uani 1 1 d . . . . .
C10 C 0.80387(13) 0.69356(16) 0.79236(14) 0.0425(6) Uani 1 1 d . . . . .
H10 H 0.836941 0.669525 0.761946 0.051 Uiso 1 1 calc R U . . .
C11 C 0.82855(16) 0.66434(19) 0.87454(16) 0.0538(7) Uani 1 1 d . . . . .
H11A H 0.795999 0.685534 0.905239 0.081 Uiso 1 1 calc R U . . .
H11B H 0.875475 0.687077 0.894224 0.081 Uiso 1 1 calc R U . . .
H11C H 0.829899 0.601780 0.876518 0.081 Uiso 1 1 calc R U . . .
C12 C 0.80616(15) 0.79181(17) 0.78661(18) 0.0555(7) Uani 1 1 d . . . . .
H12A H 0.777008 0.817053 0.819249 0.083 Uiso 1 1 calc R U . . .
H12B H 0.788369 0.809246 0.734274 0.083 Uiso 1 1 calc R U . . .
H12C H 0.854555 0.811549 0.802641 0.083 Uiso 1 1 calc R U . . .
C13 C 0.64017(12) 0.47202(15) 0.63442(15) 0.0419(6) Uani 1 1 d . . . . .
H13 H 0.681789 0.466258 0.610135 0.050 Uiso 1 1 calc R U . . .
C14 C 0.57489(13) 0.48177(18) 0.57123(16) 0.0497(6) Uani 1 1 d . . . . .
H14A H 0.532937 0.484078 0.593394 0.075 Uiso 1 1 calc R U . . .
H14B H 0.571616 0.432856 0.536886 0.075 Uiso 1 1 calc R U . . .
H14C H 0.578573 0.534590 0.543182 0.075 Uiso 1 1 calc R U . . .
C15 C 0.63598(15) 0.39061(17) 0.68177(16) 0.0507(7) Uani 1 1 d . . . . .
H15A H 0.678988 0.385068 0.720123 0.076 Uiso 1 1 calc R U . . .
H15B H 0.630637 0.340440 0.648715 0.076 Uiso 1 1 calc R U . . .
H15C H 0.595665 0.394746 0.706481 0.076 Uiso 1 1 calc R U . . .
C16 C 0.91813(11) 0.38810(14) 0.72249(13) 0.0348(5) Uani 1 1 d . . . . .
C17 C 0.95437(12) 0.38551(15) 0.79869(13) 0.0367(5) Uani 1 1 d . . . . .
C18 C 1.00533(13) 0.32136(15) 0.81896(14) 0.0415(6) Uani 1 1 d . . . . .
H18 H 1.030578 0.318306 0.869536 0.050 Uiso 1 1 calc R U . . .
C19 C 1.01942(13) 0.26234(16) 0.76634(15) 0.0447(6) Uani 1 1 d . . . . .
H19 H 1.054321 0.219928 0.781120 0.054 Uiso 1 1 calc R U . . .
C20 C 0.98265(13) 0.26528(15) 0.69236(14) 0.0420(6) Uani 1 1 d . . . . .
H20 H 0.992798 0.224810 0.656878 0.050 Uiso 1 1 calc R U . . .
C21 C 0.93038(12) 0.32751(14) 0.66900(13) 0.0367(5) Uani 1 1 d . . . . .
C22 C 0.94076(13) 0.45038(15) 0.85698(13) 0.0395(5) Uani 1 1 d . . . . .
H22 H 0.890015 0.465912 0.843922 0.047 Uiso 1 1 calc R U . . .
C23 C 0.95504(15) 0.41363(17) 0.93781(14) 0.0486(6) Uani 1 1 d . . . . .
H23A H 0.929967 0.359422 0.938226 0.073 Uiso 1 1 calc R U . . .
H23B H 0.938824 0.454243 0.971856 0.073 Uiso 1 1 calc R U . . .
H23C H 1.005407 0.403917 0.954642 0.073 Uiso 1 1 calc R U . . .
C47 C 0.67661(13) 0.79911(15) 0.57214(14) 0.0423(6) Uani 1 1 d . . . . .
H47A H 0.665212 0.783506 0.621366 0.051 Uiso 1 1 calc R U . . .
H47B H 0.726122 0.817682 0.580629 0.051 Uiso 1 1 calc R U . . .
C24 C 0.98297(15) 0.53253(16) 0.85220(15) 0.0484(6) Uani 1 1 d . . . . .
H24A H 1.033047 0.518951 0.861870 0.073 Uiso 1 1 calc R U . . .
H24B H 0.973645 0.573529 0.889960 0.073 Uiso 1 1 calc R U . . .
H24C H 0.969099 0.557450 0.801741 0.073 Uiso 1 1 calc R U . . .
C25 C 0.88808(14) 0.32315(15) 0.58788(14) 0.0425(6) Uani 1 1 d . . . . .
H25 H 0.853995 0.371650 0.580315 0.051 Uiso 1 1 calc R U . . .
C26 C 0.93571(18) 0.3317(2) 0.52944(17) 0.0684(9) Uani 1 1 d . . . . .
H26A H 0.960085 0.386794 0.536196 0.103 Uiso 1 1 calc R U . . .
H26B H 0.907117 0.328529 0.478426 0.103 Uiso 1 1 calc R U . . .
H26C H 0.970141 0.285314 0.536626 0.103 Uiso 1 1 calc R U . . .
C27 C 0.84628(17) 0.2386(2) 0.57495(19) 0.0639(8) Uani 1 1 d . . . . .
H27A H 0.878789 0.190188 0.583195 0.096 Uiso 1 1 calc R U . . .
H27B H 0.819298 0.236967 0.523117 0.096 Uiso 1 1 calc R U . . .
H27C H 0.814264 0.235093 0.610346 0.096 Uiso 1 1 calc R U . . .
C28 C 0.71620(12) 0.65742(14) 0.51866(13) 0.0349(5) Uani 1 1 d . . . . .
C29 C 0.70076(12) 0.58998(14) 0.46493(13) 0.0369(5) Uani 1 1 d . . . . .
C30 C 0.63634(13) 0.58986(15) 0.41371(14) 0.0416(6) Uani 1 1 d . . . . .
H30 H 0.626419 0.545366 0.377442 0.050 Uiso 1 1 calc R U . . .
C31 C 0.58641(13) 0.65393(16) 0.41496(14) 0.0414(6) Uani 1 1 d . . . . .
H31 H 0.543022 0.652251 0.380044 0.050 Uiso 1 1 calc R U . . .
C32 C 0.60012(12) 0.71948(15) 0.46678(14) 0.0409(6) Uani 1 1 d . . . . .
H32 H 0.565866 0.762442 0.467705 0.049 Uiso 1 1 calc R U . . .
C33 C 0.66481(12) 0.72317(14) 0.51855(13) 0.0374(5) Uani 1 1 d . . . . .
C34 C 0.75084(13) 0.51547(15) 0.46015(13) 0.0388(5) Uani 1 1 d . . . . .
H34A H 0.800045 0.535317 0.471893 0.047 Uiso 1 1 calc R U . . .
H34B H 0.744868 0.470025 0.496415 0.047 Uiso 1 1 calc R U . . .
C35 C 0.75867(12) 0.40184(14) 0.37119(13) 0.0376(5) Uani 1 1 d . . . . .
C36 C 0.81968(13) 0.39573(15) 0.34056(14) 0.0409(6) Uani 1 1 d . . . . .
C37 C 0.83915(14) 0.31417(16) 0.31930(15) 0.0452(6) Uani 1 1 d . . . . .
H37 H 0.880090 0.308130 0.298677 0.054 Uiso 1 1 calc R U . . .
C38 C 0.79960(14) 0.24224(16) 0.32793(14) 0.0452(6) Uani 1 1 d . . . . .
H38 H 0.813414 0.187744 0.312937 0.054 Uiso 1 1 calc R U . . .
C39 C 0.73933(13) 0.25020(16) 0.35876(14) 0.0432(6) Uani 1 1 d . . . . .
H39 H 0.712861 0.200630 0.364830 0.052 Uiso 1 1 calc R U . . .
C40 C 0.71727(13) 0.33022(15) 0.38092(14) 0.0407(6) Uani 1 1 d . . . . .
C41 C 0.64910(13) 0.33762(16) 0.41161(16) 0.0456(6) Uani 1 1 d . . . . .
H41 H 0.643817 0.398483 0.426339 0.055 Uiso 1 1 calc R U . . .
C42 C 0.58528(16) 0.3141(2) 0.35000(19) 0.0692(9) Uani 1 1 d . . . . .
H42A H 0.590576 0.255627 0.332664 0.104 Uiso 1 1 calc R U . . .
H42B H 0.582109 0.353682 0.307454 0.104 Uiso 1 1 calc R U . . .
H42C H 0.542567 0.318142 0.370692 0.104 Uiso 1 1 calc R U . . .
C43 C 0.65121(16) 0.2817(2) 0.48193(17) 0.0577(7) Uani 1 1 d . . . . .
H43A H 0.605839 0.284539 0.497425 0.087 Uiso 1 1 calc R U . . .
H43B H 0.687967 0.302562 0.523012 0.087 Uiso 1 1 calc R U . . .
H43C H 0.661167 0.222436 0.470175 0.087 Uiso 1 1 calc R U . . .
C44 C 0.86074(14) 0.47576(17) 0.32607(16) 0.0494(6) Uani 1 1 d . . . . .
H44 H 0.842971 0.524951 0.352145 0.059 Uiso 1 1 calc R U . . .
C45 C 0.8452(2) 0.4951(2) 0.23982(18) 0.0704(9) Uani 1 1 d . . . . .
H45A H 0.872159 0.545196 0.229928 0.106 Uiso 1 1 calc R U . . .
H45B H 0.795138 0.506391 0.222761 0.106 Uiso 1 1 calc R U . . .
H45C H 0.858682 0.445694 0.212525 0.106 Uiso 1 1 calc R U . . .
C46 C 0.93895(17) 0.4688(2) 0.3557(3) 0.0925(14) Uani 1 1 d . . . . .
H46A H 0.948222 0.464961 0.410824 0.139 Uiso 1 1 calc R U . . .
H46B H 0.962295 0.519495 0.340480 0.139 Uiso 1 1 calc R U . . .
H46C H 0.956909 0.417603 0.334803 0.139 Uiso 1 1 calc R U . . .
C48 C 0.64258(13) 0.94587(15) 0.57428(14) 0.0411(6) Uani 1 1 d . . . . .
C53 C 0.59747(14) 0.96912(16) 0.62273(15) 0.0442(6) Uani 1 1 d . . . . .
C52 C 0.60760(15) 1.05002(17) 0.65672(17) 0.0544(7) Uani 1 1 d . . . . .
H52 H 0.577628 1.068250 0.689144 0.065 Uiso 1 1 calc R U . . .
C51 C 0.66071(16) 1.10394(18) 0.64378(19) 0.0604(8) Uani 1 1 d . . . . .
H51 H 0.667758 1.157604 0.668658 0.072 Uiso 1 1 calc R U . . .
C50 C 0.70374(16) 1.07926(18) 0.59421(18) 0.0574(7) Uani 1 1 d . . . . .
H50 H 0.738842 1.117377 0.584485 0.069 Uiso 1 1 calc R U . . .
C49 C 0.69605(14) 0.99916(16) 0.55852(16) 0.0464(6) Uani 1 1 d . . . . .
C54 C 0.74302(14) 0.97241(18) 0.50333(16) 0.0506(7) Uani 1 1 d . . . . .
H54 H 0.724965 0.917093 0.479452 0.061 Uiso 1 1 calc R U . . .
C56 C 0.74072(18) 1.0385(2) 0.44101(19) 0.0646(8) Uani 1 1 d . . . . .
H56A H 0.692240 1.046113 0.414169 0.097 Uiso 1 1 calc R U . . .
H56B H 0.769408 1.018778 0.405576 0.097 Uiso 1 1 calc R U . . .
H56C H 0.759024 1.093018 0.463194 0.097 Uiso 1 1 calc R U . . .
C55 C 0.81993(15) 0.9584(2) 0.54564(17) 0.0577(7) Uani 1 1 d . . . . .
H55A H 0.848281 0.938719 0.509860 0.087 Uiso 1 1 calc R U . . .
H55B H 0.820921 0.915263 0.585143 0.087 Uiso 1 1 calc R U . . .
H55C H 0.838997 1.012257 0.568557 0.087 Uiso 1 1 calc R U . . .
C57 C 0.53838(14) 0.90965(17) 0.63552(15) 0.0460(6) Uani 1 1 d . . . . .
H57 H 0.545851 0.852996 0.612814 0.055 Uiso 1 1 calc R U . . .
C59 C 0.5405(2) 0.8954(3) 0.71966(19) 0.0768(10) Uani 1 1 d . . . . .
H59A H 0.587409 0.876397 0.744208 0.115 Uiso 1 1 calc R U . . .
H59B H 0.506109 0.851668 0.725960 0.115 Uiso 1 1 calc R U . . .
H59C H 0.529296 0.948968 0.742683 0.115 Uiso 1 1 calc R U . . .
C58 C 0.4666(2) 0.9429(3) 0.5957(3) 0.1126(18) Uani 1 1 d . . . . .
H58A H 0.460753 1.002006 0.611165 0.169 Uiso 1 1 calc R U . . .
H58B H 0.429762 0.907186 0.609426 0.169 Uiso 1 1 calc R U . . .
H58C H 0.463373 0.940747 0.540941 0.169 Uiso 1 1 calc R U . . .
Cl1 Cl 0.87666(3) 0.67145(4) 0.52650(4) 0.0439(2) Uani 1 1 d . . . . .
N1 N 0.86698(10) 0.45599(12) 0.69876(10) 0.0339(4) Uani 1 1 d . . . . .
N2 N 0.78020(10) 0.54185(12) 0.69312(11) 0.0348(4) Uani 1 1 d . . . . .
O1 O 0.73334(9) 0.48368(10) 0.38394(9) 0.0403(4) Uani 1 1 d . . . . .
O2 O 0.63092(9) 0.86699(10) 0.53696(9) 0.0418(4) Uani 1 1 d . . . . .
P1 P 0.79755(3) 0.67302(4) 0.59008(3) 0.0357(2) 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 N2 1.379(3) . ?
C1 N1 1.391(3) . ?
C2 C3 1.366(3) . ?
C2 N1 1.405(3) . ?
C2 H2 0.9500 . ?
C3 N2 1.420(3) . ?
C3 P1 1.822(2) . ?
C4 C5 1.411(3) . ?
C4 C9 1.414(3) . ?
C4 N2 1.475(3) . ?
C5 C6 1.417(4) . ?
C5 C10 1.540(4) . ?
C6 C7 1.388(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.399(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.407(4) . ?
C8 H8 0.9500 . ?
C9 C13 1.530(3) . ?
C10 C11 1.538(4) . ?
C10 C12 1.543(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.540(4) . ?
C13 C15 1.546(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.409(3) . ?
C16 C17 1.419(3) . ?
C16 N1 1.462(3) . ?
C17 C18 1.409(3) . ?
C17 C22 1.524(3) . ?
C18 C19 1.392(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.412(3) . ?
C20 H20 0.9500 . ?
C21 C25 1.535(3) . ?
C22 C24 1.538(3) . ?
C22 C23 1.544(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C47 O2 1.450(3) . ?
C47 C33 1.522(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.545(4) . ?
C25 C27 1.547(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.426(3) . ?
C28 C33 1.436(3) . ?
C28 P1 1.852(2) . ?
C29 C30 1.405(4) . ?
C29 C34 1.534(3) . ?
C30 C31 1.400(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.415(3) . ?
C32 H32 0.9500 . ?
C34 O1 1.441(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 O1 1.408(3) . ?
C35 C36 1.411(3) . ?
C35 C40 1.412(3) . ?
C36 C37 1.407(3) . ?
C36 C44 1.537(3) . ?
C37 C38 1.391(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.402(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.408(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.542(3) . ?
C41 C43 1.538(4) . ?
C41 C42 1.541(4) . ?
C41 H41 1.0000 . ?
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 C46 1.516(4) . ?
C44 C45 1.559(4) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 O2 1.404(3) . ?
C48 C53 1.407(4) . ?
C48 C49 1.407(4) . ?
C53 C52 1.404(4) . ?
C53 C57 1.533(4) . ?
C52 C51 1.391(4) . ?
C52 H52 0.9500 . ?
C51 C50 1.398(4) . ?
C51 H51 0.9500 . ?
C50 C49 1.405(4) . ?
C50 H50 0.9500 . ?
C49 C54 1.540(4) . ?
C54 C56 1.524(4) . ?
C54 C55 1.557(4) . ?
C54 H54 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C57 C59 1.531(4) . ?
C57 C58 1.532(5) . ?
C57 H57 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
Cl1 P1 2.0984(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 101.60(19) . . ?
C3 C2 N1 107.01(19) . . ?
C3 C2 H2 126.5 . . ?
N1 C2 H2 126.5 . . ?
C2 C3 N2 105.04(19) . . ?
C2 C3 P1 132.00(18) . . ?
N2 C3 P1 121.62(16) . . ?
C5 C4 C9 122.8(2) . . ?
C5 C4 N2 118.6(2) . . ?
C9 C4 N2 118.6(2) . . ?
C4 C5 C6 117.1(2) . . ?
C4 C5 C10 123.1(2) . . ?
C6 C5 C10 119.7(2) . . ?
C7 C6 C5 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 120.4(2) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 120.9(2) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 117.6(2) . . ?
C8 C9 C13 120.2(2) . . ?
C4 C9 C13 122.2(2) . . ?
C11 C10 C5 109.9(2) . . ?
C11 C10 C12 110.7(2) . . ?
C5 C10 C12 112.3(2) . . ?
C11 C10 H10 107.9 . . ?
C5 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C14 111.9(2) . . ?
C9 C13 C15 109.9(2) . . ?
C14 C13 C15 111.5(2) . . ?
C9 C13 H13 107.8 . . ?
C14 C13 H13 107.8 . . ?
C15 C13 H13 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 121.9(2) . . ?
C21 C16 N1 119.1(2) . . ?
C17 C16 N1 119.0(2) . . ?
C18 C17 C16 117.6(2) . . ?
C18 C17 C22 120.3(2) . . ?
C16 C17 C22 122.1(2) . . ?
C19 C18 C17 121.3(2) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 121.0(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C20 118.0(2) . . ?
C16 C21 C25 123.7(2) . . ?
C20 C21 C25 118.3(2) . . ?
C17 C22 C24 110.5(2) . . ?
C17 C22 C23 112.5(2) . . ?
C24 C22 C23 111.5(2) . . ?
C17 C22 H22 107.4 . . ?
C24 C22 H22 107.4 . . ?
C23 C22 H22 107.4 . . ?
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 . . ?
O2 C47 C33 106.91(19) . . ?
O2 C47 H47A 110.3 . . ?
C33 C47 H47A 110.3 . . ?
O2 C47 H47B 110.3 . . ?
C33 C47 H47B 110.3 . . ?
H47A C47 H47B 108.6 . . ?
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 . . ?
C21 C25 C26 111.6(2) . . ?
C21 C25 C27 110.4(2) . . ?
C26 C25 C27 109.9(2) . . ?
C21 C25 H25 108.3 . . ?
C26 C25 H25 108.3 . . ?
C27 C25 H25 108.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 118.5(2) . . ?
C29 C28 P1 127.50(17) . . ?
C33 C28 P1 114.00(17) . . ?
C30 C29 C28 119.4(2) . . ?
C30 C29 C34 117.2(2) . . ?
C28 C29 C34 123.4(2) . . ?
C31 C30 C29 121.4(2) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C32 C31 C30 120.1(2) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.5(2) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C28 120.1(2) . . ?
C32 C33 C47 117.1(2) . . ?
C28 C33 C47 122.8(2) . . ?
O1 C34 C29 106.49(18) . . ?
O1 C34 H34A 110.4 . . ?
C29 C34 H34A 110.4 . . ?
O1 C34 H34B 110.4 . . ?
C29 C34 H34B 110.4 . . ?
H34A C34 H34B 108.6 . . ?
O1 C35 C36 118.4(2) . . ?
O1 C35 C40 118.3(2) . . ?
C36 C35 C40 122.8(2) . . ?
C37 C36 C35 117.6(2) . . ?
C37 C36 C44 121.0(2) . . ?
C35 C36 C44 121.3(2) . . ?
C38 C37 C36 121.2(2) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C37 C38 C39 120.0(2) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C40 121.3(2) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C39 C40 C35 117.2(2) . . ?
C39 C40 C41 120.2(2) . . ?
C35 C40 C41 122.6(2) . . ?
C43 C41 C42 110.4(2) . . ?
C43 C41 C40 111.8(2) . . ?
C42 C41 C40 110.5(2) . . ?
C43 C41 H41 108.0 . . ?
C42 C41 H41 108.0 . . ?
C40 C41 H41 108.0 . . ?
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 . . ?
C46 C44 C36 113.7(2) . . ?
C46 C44 C45 110.4(3) . . ?
C36 C44 C45 108.9(2) . . ?
C46 C44 H44 107.8 . . ?
C36 C44 H44 107.8 . . ?
C45 C44 H44 107.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O2 C48 C53 117.7(2) . . ?
O2 C48 C49 118.7(2) . . ?
C53 C48 C49 123.5(2) . . ?
C52 C53 C48 117.1(2) . . ?
C52 C53 C57 121.7(2) . . ?
C48 C53 C57 121.2(2) . . ?
C51 C52 C53 121.2(3) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
C52 C51 C50 120.1(3) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C50 C49 121.2(3) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C50 C49 C48 116.9(2) . . ?
C50 C49 C54 121.2(2) . . ?
C48 C49 C54 122.0(2) . . ?
C56 C54 C49 111.2(2) . . ?
C56 C54 C55 110.1(2) . . ?
C49 C54 C55 111.0(2) . . ?
C56 C54 H54 108.2 . . ?
C49 C54 H54 108.2 . . ?
C55 C54 H54 108.2 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C59 C57 C58 111.1(3) . . ?
C59 C57 C53 111.4(2) . . ?
C58 C57 C53 111.4(2) . . ?
C59 C57 H57 107.6 . . ?
C58 C57 H57 107.6 . . ?
C53 C57 H57 107.6 . . ?
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 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 . . ?
C1 N1 C2 112.72(18) . . ?
C1 N1 C16 123.66(18) . . ?
C2 N1 C16 123.55(18) . . ?
C1 N2 C3 113.60(19) . . ?
C1 N2 C4 121.49(19) . . ?
C3 N2 C4 124.83(19) . . ?
C35 O1 C34 116.52(18) . . ?
C48 O2 C47 114.01(18) . . ?
C3 P1 C28 106.40(10) . . ?
C3 P1 Cl1 98.05(8) . . ?
C28 P1 Cl1 103.67(8) . . ?

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
N1 C2 C3 N2 1.5(2) . . . . ?
N1 C2 C3 P1 168.06(18) . . . . ?
C9 C4 C5 C6 1.2(4) . . . . ?
N2 C4 C5 C6 -175.6(2) . . . . ?
C9 C4 C5 C10 177.6(2) . . . . ?
N2 C4 C5 C10 0.8(3) . . . . ?
C4 C5 C6 C7 -0.1(4) . . . . ?
C10 C5 C6 C7 -176.6(3) . . . . ?
C5 C6 C7 C8 -1.1(5) . . . . ?
C6 C7 C8 C9 1.2(5) . . . . ?
C7 C8 C9 C4 -0.1(4) . . . . ?
C7 C8 C9 C13 178.6(3) . . . . ?
C5 C4 C9 C8 -1.1(4) . . . . ?
N2 C4 C9 C8 175.7(2) . . . . ?
C5 C4 C9 C13 -179.8(2) . . . . ?
N2 C4 C9 C13 -2.9(3) . . . . ?
C4 C5 C10 C11 -100.9(3) . . . . ?
C6 C5 C10 C11 75.4(3) . . . . ?
C4 C5 C10 C12 135.4(3) . . . . ?
C6 C5 C10 C12 -48.3(3) . . . . ?
C8 C9 C13 C14 42.6(3) . . . . ?
C4 C9 C13 C14 -138.8(2) . . . . ?
C8 C9 C13 C15 -81.9(3) . . . . ?
C4 C9 C13 C15 96.7(3) . . . . ?
C21 C16 C17 C18 2.1(3) . . . . ?
N1 C16 C17 C18 -177.5(2) . . . . ?
C21 C16 C17 C22 -179.4(2) . . . . ?
N1 C16 C17 C22 1.1(3) . . . . ?
C16 C17 C18 C19 -0.3(3) . . . . ?
C22 C17 C18 C19 -178.9(2) . . . . ?
C17 C18 C19 C20 -0.6(4) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C17 C16 C21 C20 -2.8(3) . . . . ?
N1 C16 C21 C20 176.7(2) . . . . ?
C17 C16 C21 C25 174.6(2) . . . . ?
N1 C16 C21 C25 -5.9(3) . . . . ?
C19 C20 C21 C16 1.9(4) . . . . ?
C19 C20 C21 C25 -175.7(2) . . . . ?
C18 C17 C22 C24 95.4(3) . . . . ?
C16 C17 C22 C24 -83.1(3) . . . . ?
C18 C17 C22 C23 -29.9(3) . . . . ?
C16 C17 C22 C23 151.6(2) . . . . ?
C16 C21 C25 C26 122.3(3) . . . . ?
C20 C21 C25 C26 -60.3(3) . . . . ?
C16 C21 C25 C27 -115.1(3) . . . . ?
C20 C21 C25 C27 62.3(3) . . . . ?
C33 C28 C29 C30 0.2(3) . . . . ?
P1 C28 C29 C30 -178.55(18) . . . . ?
C33 C28 C29 C34 -179.1(2) . . . . ?
P1 C28 C29 C34 2.2(3) . . . . ?
C28 C29 C30 C31 -1.0(4) . . . . ?
C34 C29 C30 C31 178.3(2) . . . . ?
C29 C30 C31 C32 0.6(4) . . . . ?
C30 C31 C32 C33 0.6(4) . . . . ?
C31 C32 C33 C28 -1.4(4) . . . . ?
C31 C32 C33 C47 178.1(2) . . . . ?
C29 C28 C33 C32 1.0(3) . . . . ?
P1 C28 C33 C32 179.90(18) . . . . ?
C29 C28 C33 C47 -178.5(2) . . . . ?
P1 C28 C33 C47 0.4(3) . . . . ?
O2 C47 C33 C32 -23.3(3) . . . . ?
O2 C47 C33 C28 156.2(2) . . . . ?
C30 C29 C34 O1 25.1(3) . . . . ?
C28 C29 C34 O1 -155.6(2) . . . . ?
O1 C35 C36 C37 -172.1(2) . . . . ?
C40 C35 C36 C37 -0.1(4) . . . . ?
O1 C35 C36 C44 4.0(4) . . . . ?
C40 C35 C36 C44 176.0(2) . . . . ?
C35 C36 C37 C38 0.2(4) . . . . ?
C44 C36 C37 C38 -175.9(2) . . . . ?
C36 C37 C38 C39 -0.4(4) . . . . ?
C37 C38 C39 C40 0.5(4) . . . . ?
C38 C39 C40 C35 -0.4(4) . . . . ?
C38 C39 C40 C41 177.5(2) . . . . ?
O1 C35 C40 C39 172.2(2) . . . . ?
C36 C35 C40 C39 0.2(4) . . . . ?
O1 C35 C40 C41 -5.6(4) . . . . ?
C36 C35 C40 C41 -177.6(2) . . . . ?
C39 C40 C41 C43 58.7(3) . . . . ?
C35 C40 C41 C43 -123.6(3) . . . . ?
C39 C40 C41 C42 -64.7(3) . . . . ?
C35 C40 C41 C42 113.1(3) . . . . ?
C37 C36 C44 C46 -52.0(4) . . . . ?
C35 C36 C44 C46 132.0(3) . . . . ?
C37 C36 C44 C45 71.6(3) . . . . ?
C35 C36 C44 C45 -104.3(3) . . . . ?
O2 C48 C53 C52 -176.9(2) . . . . ?
C49 C48 C53 C52 -0.3(4) . . . . ?
O2 C48 C53 C57 1.1(4) . . . . ?
C49 C48 C53 C57 177.7(2) . . . . ?
C48 C53 C52 C51 -1.0(4) . . . . ?
C57 C53 C52 C51 -179.0(3) . . . . ?
C53 C52 C51 C50 2.2(5) . . . . ?
C52 C51 C50 C49 -2.1(5) . . . . ?
C51 C50 C49 C48 0.8(4) . . . . ?
C51 C50 C49 C54 179.4(3) . . . . ?
O2 C48 C49 C50 177.0(2) . . . . ?
C53 C48 C49 C50 0.3(4) . . . . ?
O2 C48 C49 C54 -1.6(4) . . . . ?
C53 C48 C49 C54 -178.2(2) . . . . ?
C50 C49 C54 C56 -54.1(4) . . . . ?
C48 C49 C54 C56 124.4(3) . . . . ?
C50 C49 C54 C55 68.8(3) . . . . ?
C48 C49 C54 C55 -112.8(3) . . . . ?
C52 C53 C57 C59 -53.6(4) . . . . ?
C48 C53 C57 C59 128.5(3) . . . . ?
C52 C53 C57 C58 71.1(4) . . . . ?
C48 C53 C57 C58 -106.8(4) . . . . ?
N2 C1 N1 C2 -0.2(2) . . . . ?
N2 C1 N1 C16 177.11(19) . . . . ?
C3 C2 N1 C1 -0.9(3) . . . . ?
C3 C2 N1 C16 -178.2(2) . . . . ?
C21 C16 N1 C1 122.7(2) . . . . ?
C17 C16 N1 C1 -57.7(3) . . . . ?
C21 C16 N1 C2 -60.3(3) . . . . ?
C17 C16 N1 C2 119.3(2) . . . . ?
N1 C1 N2 C3 1.2(2) . . . . ?
N1 C1 N2 C4 -175.56(19) . . . . ?
C2 C3 N2 C1 -1.8(3) . . . . ?
P1 C3 N2 C1 -170.05(16) . . . . ?
C2 C3 N2 C4 174.8(2) . . . . ?
P1 C3 N2 C4 6.6(3) . . . . ?
C5 C4 N2 C1 97.1(3) . . . . ?
C9 C4 N2 C1 -79.9(3) . . . . ?
C5 C4 N2 C3 -79.3(3) . . . . ?
C9 C4 N2 C3 103.7(3) . . . . ?
C36 C35 O1 C34 -99.4(3) . . . . ?
C40 C35 O1 C34 88.2(3) . . . . ?
C29 C34 O1 C35 -163.26(18) . . . . ?
C53 C48 O2 C47 -99.4(3) . . . . ?
C49 C48 O2 C47 83.8(3) . . . . ?
C33 C47 O2 C48 -171.43(19) . . . . ?
C2 C3 P1 C28 118.0(2) . . . . ?
N2 C3 P1 C28 -77.3(2) . . . . ?
C2 C3 P1 Cl1 11.1(2) . . . . ?
N2 C3 P1 Cl1 175.78(17) . . . . ?
C29 C28 P1 C3 -48.3(2) . . . . ?
C33 C28 P1 C3 132.93(17) . . . . ?
C29 C28 P1 Cl1 54.5(2) . . . . ?
C33 C28 P1 Cl1 -124.25(16) . . . . ?

_refine_diff_density_max         0.533
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.078



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

data_gnp3_a
_database_code_depnum_ccdc_archive 'CCDC 2110526'
loop_
_audit_author_name
_audit_author_address
'Denis spasyuk'
;Canadian Light Source 
Canada
;
_audit_update_record             
;
2021-10-26 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C98.37 H127.93 O6.32 P3 '
_chemical_formula_sum            'C98.13 H127.88 O6.51 P3'
_chemical_formula_weight         1504.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0027 0.0013 '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 0.0094 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0903 0.0814 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   19.179(4)
_cell_length_b                   17.115(3)
_cell_length_c                   27.588(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.15(3)
_cell_angle_gamma                90
_cell_volume                     9032(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    20570
_cell_measurement_theta_min      1.149
_cell_measurement_theta_max      23.049

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_F_000             3255
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.096
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4559
_exptl_absorpt_correction_T_max  0.4938
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.65254
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'Pilatus 6M'
_diffrn_measurement_method       'κ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            142930
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_theta_min         1.149
_diffrn_reflns_theta_max         24.499
_diffrn_reflns_theta_full        23.049
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19428
_reflns_number_gt                16747
_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       'MxDC, (Fodje, 2012)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXL2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ShelXle (Hubschle, 2011)'
_computing_publication_material  'Linxtl  6.0.1'
_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)+(0.0623P)²+3.1239P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19428
_refine_ls_number_parameters     1379
_refine_ls_number_restraints     1955
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1242
_refine_ls_wR_factor_gt          0.1185
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.038
_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
P1 P 0.43364(2) 0.72473(2) 0.27078(2) 0.02449(8) Uani 1 1 d . . . . .
P2 P 0.50882(2) 0.66007(2) 0.31933(2) 0.02674(8) Uani 1 1 d . . . . .
P3 P 0.50581(2) 0.63771(2) 0.23959(2) 0.02947(9) Uani 1 1 d . . . . .
O1 O 0.48572(5) 0.86141(6) 0.40648(3) 0.0301(2) Uani 1 1 d . . . . .
O2 O 0.55830(5) 0.85104(7) 0.15490(4) 0.0364(2) Uani 1 1 d . . . . .
O3 O 0.62158(5) 0.59412(6) 0.41763(4) 0.0311(2) Uani 1 1 d . . . . .
O4 O 0.27822(5) 0.57380(6) 0.35128(4) 0.0348(2) Uani 1 1 d . . . . .
O5 O 0.29985(5) 0.61587(6) 0.14284(4) 0.0348(2) Uani 1 1 d . . . . .
C1 C 0.48618(7) 0.81628(8) 0.27453(5) 0.0275(3) Uani 1 1 d . . . . .
C2 C 0.51593(8) 0.85028(9) 0.23399(5) 0.0318(3) Uani 1 1 d . . . . .
C3 C 0.55158(9) 0.92095(10) 0.23968(6) 0.0396(3) Uani 1 1 d . . . . .
H3 H 0.571586 0.943802 0.212540 0.048 Uiso 1 1 calc R U . . .
C4 C 0.55836(9) 0.95844(10) 0.28421(6) 0.0419(4) Uani 1 1 d . . . . .
H4 H 0.583735 1.006036 0.287593 0.050 Uiso 1 1 calc R U . . .
C5 C 0.52824(8) 0.92670(9) 0.32378(6) 0.0351(3) Uani 1 1 d . . . . .
H5 H 0.532931 0.952812 0.354232 0.042 Uiso 1 1 calc R U . . .
C6 C 0.49105(7) 0.85678(8) 0.31945(5) 0.0294(3) Uani 1 1 d . . . . .
C7 C 0.45233(8) 0.83056(9) 0.36257(5) 0.0311(3) Uani 1 1 d . . . . .
H7A H 0.403323 0.849010 0.358713 0.037 Uiso 1 1 calc R U . . .
H7B H 0.451870 0.772773 0.364137 0.037 Uiso 1 1 calc R U . . .
C8 C 0.44210(7) 0.86013(8) 0.44507(5) 0.0299(3) Uani 1 1 d . . . . .
C9 C 0.40172(8) 0.92652(9) 0.45255(6) 0.0352(3) Uani 1 1 d . . . . .
C10 C 0.35937(9) 0.92558(11) 0.49131(6) 0.0434(4) Uani 1 1 d . . . . .
H10 H 0.331115 0.969717 0.497114 0.052 Uiso 1 1 calc R U . . .
C11 C 0.35777(9) 0.86099(11) 0.52170(6) 0.0454(4) Uani 1 1 d . . . . .
H11 H 0.328275 0.861044 0.547919 0.054 Uiso 1 1 calc R U . . .
C12 C 0.39902(9) 0.79666(10) 0.51384(6) 0.0404(3) Uani 1 1 d . . . . .
H12 H 0.397832 0.752990 0.535023 0.048 Uiso 1 1 calc R U . . .
C13 C 0.44239(8) 0.79468(9) 0.47535(5) 0.0324(3) Uani 1 1 d . . . . .
C14 C 0.49072(9) 0.72598(9) 0.46886(6) 0.0363(3) Uani 1 1 d . . . . .
H14 H 0.509041 0.730416 0.435947 0.044 Uiso 1 1 calc R U . . .
C15 C 0.55307(10) 0.73032(11) 0.50665(7) 0.0497(4) Uani 1 1 d . . . . .
H15A H 0.577142 0.780393 0.503577 0.075 Uiso 1 1 calc R U . . .
H15B H 0.585487 0.687460 0.501258 0.075 Uiso 1 1 calc R U . . .
H15C H 0.536495 0.725901 0.539318 0.075 Uiso 1 1 calc R U . . .
C16 C 0.45391(11) 0.64732(10) 0.47160(7) 0.0484(4) Uani 1 1 d . . . . .
H16A H 0.435572 0.641430 0.503650 0.073 Uiso 1 1 calc R U . . .
H16B H 0.487225 0.605207 0.466534 0.073 Uiso 1 1 calc R U . . .
H16C H 0.415263 0.644770 0.446393 0.073 Uiso 1 1 calc R U . . .
C17 C 0.40780(9) 0.99755(9) 0.41964(6) 0.0422(4) Uani 1 1 d D . . . .
H17A H 0.444562 0.994294 0.395804 0.063 Uiso 0.132(4) 1 d R U P A 1
C18A C 0.4134(11) 1.0705(8) 0.4566(5) 0.065(4) Uani 0.132(4) 1 d D U P A 1
H18A H 0.368152 1.078749 0.470146 0.098 Uiso 0.132(4) 1 calc R U P A 1
H18B H 0.426468 1.117499 0.439137 0.098 Uiso 0.132(4) 1 calc R U P A 1
H18C H 0.449036 1.059493 0.482994 0.098 Uiso 0.132(4) 1 calc R U P A 1
C19A C 0.3281(7) 1.0076(9) 0.3970(6) 0.061(4) Uani 0.132(4) 1 d D U P A 1
H19A H 0.308124 0.956105 0.389041 0.092 Uiso 0.132(4) 1 calc R U P A 1
H19B H 0.327490 1.039515 0.367499 0.092 Uiso 0.132(4) 1 calc R U P A 1
H19C H 0.300311 1.033376 0.420861 0.092 Uiso 0.132(4) 1 calc R U P A 1
H17B H 0.410917 0.976334 0.382210 0.092 Uiso 0.868(4) 1 d R U P A 2
C18B C 0.47457(12) 1.04426(12) 0.43504(8) 0.0498(6) Uani 0.868(4) 1 d D U P A 2
H18D H 0.479471 1.087688 0.412386 0.075 Uiso 0.868(4) 1 calc R U P A 2
H18E H 0.515390 1.009890 0.434572 0.075 Uiso 0.868(4) 1 calc R U P A 2
H18F H 0.471273 1.064858 0.467938 0.075 Uiso 0.868(4) 1 calc R U P A 2
C19B C 0.34425(14) 1.04901(16) 0.41587(10) 0.0586(7) Uani 0.868(4) 1 d D U P A
2
H19D H 0.302522 1.017010 0.408214 0.088 Uiso 0.868(4) 1 calc R U P A 2
H19E H 0.348698 1.087656 0.390066 0.088 Uiso 0.868(4) 1 calc R U P A 2
H19F H 0.340031 1.075947 0.446867 0.088 Uiso 0.868(4) 1 calc R U P A 2
C20 C 0.50869(8) 0.81421(9) 0.18389(5) 0.0341(3) Uani 1 1 d . . . . .
H20A H 0.517838 0.757340 0.186009 0.041 Uiso 1 1 calc R U . . .
H20B H 0.460673 0.822206 0.169028 0.041 Uiso 1 1 calc R U . . .
C21 C 0.54821(8) 0.83981(9) 0.10496(6) 0.0355(3) Uani 1 1 d . . . . .
C22 C 0.50894(8) 0.89577(9) 0.07811(5) 0.0325(3) Uani 1 1 d . . . . .
C23 C 0.50502(9) 0.88915(10) 0.02754(6) 0.0390(3) Uani 1 1 d . . . . .
H23 H 0.478524 0.926228 0.008337 0.047 Uiso 1 1 calc R U . . .
C24 C 0.53902(10) 0.82955(11) 0.00488(6) 0.0473(4) Uani 1 1 d . . . . .
H24 H 0.536724 0.826763 -0.029589 0.057 Uiso 1 1 calc R U . . .
C25 C 0.57621(10) 0.77423(11) 0.03231(7) 0.0498(4) Uani 1 1 d . . . . .
H25 H 0.598706 0.733044 0.016421 0.060 Uiso 1 1 calc R U . . .
C26 C 0.58146(9) 0.77758(10) 0.08300(7) 0.0440(4) Uani 1 1 d . . . . .
C27A C 0.61741(16) 0.71204(18) 0.11039(13) 0.0371(7) Uani 0.773(8) 1 d . U P B
1
H27A H 0.625040 0.728947 0.145064 0.044 Uiso 0.773(8) 1 calc R U P B 1
C28A C 0.68967(15) 0.69444(18) 0.09214(14) 0.0474(8) Uani 0.773(8) 1 d . U P B
1
H28A H 0.683865 0.672001 0.059412 0.071 Uiso 0.773(8) 1 calc R U P B 1
H28B H 0.714488 0.657169 0.114145 0.071 Uiso 0.773(8) 1 calc R U P B 1
H28C H 0.716699 0.742949 0.091220 0.071 Uiso 0.773(8) 1 calc R U P B 1
C29A C 0.5730(2) 0.6374(2) 0.10960(15) 0.0464(8) Uani 0.773(8) 1 d . U P B 1
H29A H 0.527006 0.649324 0.121050 0.070 Uiso 0.773(8) 1 calc R U P B 1
H29B H 0.596391 0.598098 0.130905 0.070 Uiso 0.773(8) 1 calc R U P B 1
H29C H 0.567283 0.617049 0.076343 0.070 Uiso 0.773(8) 1 calc R U P B 1
C28B C 0.7095(5) 0.7183(7) 0.1150(5) 0.050(2) Uani 0.227(8) 1 d . U P B 2
H28D H 0.720699 0.662639 0.112895 0.075 Uiso 0.227(8) 1 calc R U P B 2
H28E H 0.740251 0.742728 0.140573 0.075 Uiso 0.227(8) 1 calc R U P B 2
H28F H 0.716247 0.743585 0.083798 0.075 Uiso 0.227(8) 1 calc R U P B 2
C27B C 0.6324(6) 0.7279(6) 0.1272(4) 0.0383(19) Uani 0.227(8) 1 d . U P B 2
H27B H 0.629076 0.752071 0.159940 0.046 Uiso 0.227(8) 1 calc R U P B 2
C29B C 0.5970(7) 0.6476(7) 0.1240(5) 0.046(2) Uani 0.227(8) 1 d . U P B 2
H29D H 0.598033 0.627210 0.090924 0.069 Uiso 0.227(8) 1 calc R U P B 2
H29E H 0.548351 0.652674 0.132342 0.069 Uiso 0.227(8) 1 calc R U P B 2
H29F H 0.621899 0.611675 0.146882 0.069 Uiso 0.227(8) 1 calc R U P B 2
C30 C 0.47502(8) 0.96312(9) 0.10347(5) 0.0326(3) Uani 1 1 d . . . . .
H30 H 0.464247 0.944384 0.136440 0.039 Uiso 1 1 calc R U . . .
C31 C 0.52600(9) 1.03121(10) 0.11068(6) 0.0407(4) Uani 1 1 d . . . . .
H31A H 0.569592 1.012794 0.127629 0.061 Uiso 1 1 calc R U . . .
H31B H 0.505299 1.071914 0.130094 0.061 Uiso 1 1 calc R U . . .
H31C H 0.535858 1.052675 0.078967 0.061 Uiso 1 1 calc R U . . .
C32 C 0.40618(9) 0.99032(10) 0.07727(6) 0.0413(4) Uani 1 1 d . . . . .
H32A H 0.415565 1.013821 0.046006 0.062 Uiso 1 1 calc R U . . .
H32B H 0.384051 1.029093 0.097314 0.062 Uiso 1 1 calc R U . . .
H32C H 0.374873 0.945455 0.071709 0.062 Uiso 1 1 calc R U . . .
C33 C 0.47197(7) 0.57524(8) 0.34933(5) 0.0251(3) Uani 1 1 d . . . . .
C34 C 0.40133(7) 0.55366(8) 0.35311(5) 0.0260(3) Uani 1 1 d . . . . .
C35 C 0.38639(8) 0.48751(9) 0.37971(5) 0.0336(3) Uani 1 1 d . . . . .
H35 H 0.339077 0.472174 0.381700 0.040 Uiso 1 1 calc R U . . .
C36 C 0.43912(9) 0.44347(9) 0.40338(6) 0.0399(4) Uani 1 1 d . . . . .
H36 H 0.427759 0.398535 0.421428 0.048 Uiso 1 1 calc R U . . .
C37 C 0.50805(8) 0.46488(9) 0.40075(6) 0.0361(3) Uani 1 1 d . . . . .
H37 H 0.544022 0.434737 0.417185 0.043 Uiso 1 1 calc R U . . .
C38 C 0.52532(7) 0.53045(8) 0.37412(5) 0.0283(3) Uani 1 1 d . . . . .
C39 C 0.60236(7) 0.55009(8) 0.37441(5) 0.0299(3) Uani 1 1 d . . . . .
H39A H 0.630335 0.501510 0.374022 0.036 Uiso 1 1 calc R U . . .
H39B H 0.611390 0.581176 0.345261 0.036 Uiso 1 1 calc R U . . .
C40 C 0.69341(7) 0.61072(9) 0.42233(5) 0.0300(3) Uani 1 1 d . . . . .
C41 C 0.71644(7) 0.68379(9) 0.40726(5) 0.0317(3) Uani 1 1 d . . . . .
C42 C 0.78822(8) 0.69840(10) 0.41259(6) 0.0364(3) Uani 1 1 d . . . . .
H42 H 0.805586 0.747234 0.402369 0.044 Uiso 1 1 calc R U . . .
C43 C 0.83451(8) 0.64310(10) 0.43246(6) 0.0401(3) Uani 1 1 d . . . . .
H43 H 0.883194 0.654018 0.435549 0.048 Uiso 1 1 calc R U . . .
C44 C 0.80996(8) 0.57186(10) 0.44785(6) 0.0390(3) Uani 1 1 d . . . . .
H44 H 0.842099 0.534549 0.461853 0.047 Uiso 1 1 calc R U . . .
C45 C 0.73901(8) 0.55398(9) 0.44316(5) 0.0338(3) Uani 1 1 d . . . . .
C46 C 0.71247(9) 0.47636(9) 0.46133(6) 0.0406(4) Uani 1 1 d D U . . .
H46 H 0.664475 0.465504 0.446217 0.049 Uiso 1 1 calc R U . C 1
C47A C 0.7673(8) 0.4096(4) 0.4448(3) 0.052(2) Uani 0.402(17) 1 d D U P D 1
H47A H 0.814422 0.421749 0.459013 0.078 Uiso 0.402(17) 1 calc R U P D 1
H47B H 0.767423 0.408963 0.409318 0.078 Uiso 0.402(17) 1 calc R U P D 1
H47C H 0.752957 0.358318 0.456310 0.078 Uiso 0.402(17) 1 calc R U P D 1
C48A C 0.7115(8) 0.4791(10) 0.5151(5) 0.043(2) Uani 0.402(17) 1 d D U P D 1
H48A H 0.758601 0.490739 0.529455 0.064 Uiso 0.402(17) 1 calc R U P D 1
H48B H 0.696173 0.428501 0.527021 0.064 Uiso 0.402(17) 1 calc R U P D 1
H48C H 0.679162 0.519997 0.524203 0.064 Uiso 0.402(17) 1 calc R U P D 1
C47B C 0.7350(4) 0.4062(3) 0.43585(19) 0.0467(11) Uani 0.598(17) 1 d D U P D 2
H47D H 0.727107 0.413959 0.400686 0.070 Uiso 0.598(17) 1 calc R U P D 2
H47E H 0.708044 0.361003 0.445671 0.070 Uiso 0.598(17) 1 calc R U P D 2
H47F H 0.784854 0.397062 0.444235 0.070 Uiso 0.598(17) 1 calc R U P D 2
C48B C 0.7261(6) 0.4665(7) 0.5166(3) 0.0443(17) Uani 0.598(17) 1 d D U P D 2
H48D H 0.705804 0.417060 0.526694 0.067 Uiso 0.598(17) 1 calc R U P D 2
H48E H 0.704543 0.509948 0.533226 0.067 Uiso 0.598(17) 1 calc R U P D 2
H48F H 0.776572 0.466259 0.525187 0.067 Uiso 0.598(17) 1 calc R U P D 2
C49 C 0.66709(8) 0.74665(9) 0.38649(6) 0.0367(3) Uani 1 1 d . . . . .
H49 H 0.618182 0.727038 0.388039 0.044 Uiso 1 1 calc R U . . .
C50 C 0.67436(10) 0.82160(10) 0.41663(8) 0.0518(5) Uani 1 1 d . . . . .
H50A H 0.671601 0.808983 0.451091 0.078 Uiso 1 1 calc R U . . .
H50B H 0.636582 0.857748 0.406199 0.078 Uiso 1 1 calc R U . . .
H50C H 0.719561 0.846091 0.411921 0.078 Uiso 1 1 calc R U . . .
C51 C 0.67898(9) 0.76293(12) 0.33302(7) 0.0488(4) Uani 1 1 d . . . . .
H51A H 0.726993 0.781236 0.330458 0.073 Uiso 1 1 calc R U . . .
H51B H 0.646118 0.803110 0.320365 0.073 Uiso 1 1 calc R U . . .
H51C H 0.671444 0.714827 0.314091 0.073 Uiso 1 1 calc R U . . .
C52 C 0.34035(7) 0.60100(8) 0.33071(5) 0.0279(3) Uani 1 1 d . . . . .
H52A H 0.347588 0.657216 0.337874 0.033 Uiso 1 1 calc R U . . .
H52B H 0.336185 0.593974 0.294994 0.033 Uiso 1 1 calc R U . . .
C53 C 0.21582(7) 0.60948(9) 0.33437(6) 0.0330(3) Uani 1 1 d . . . . .
C54 C 0.19487(7) 0.67827(9) 0.35630(5) 0.0328(3) Uani 1 1 d . . . . .
C55 C 0.12880(8) 0.70796(10) 0.34161(6) 0.0397(3) Uani 1 1 d . . . . .
H55 H 0.113342 0.755022 0.355611 0.048 Uiso 1 1 calc R U . . .
C56 C 0.08560(8) 0.66970(12) 0.30694(7) 0.0481(4) Uani 1 1 d . . . . .
H56 H 0.040756 0.690486 0.297420 0.058 Uiso 1 1 calc R U . . .
C57 C 0.10755(9) 0.60117(11) 0.28606(7) 0.0483(4) Uani 1 1 d . . . . .
H57 H 0.077312 0.575246 0.262460 0.058 Uiso 1 1 calc R U . . .
C58 C 0.17318(8) 0.56965(10) 0.29908(6) 0.0400(4) Uani 1 1 d . . . . .
C59 C 0.19539(9) 0.49127(10) 0.27928(7) 0.0479(4) Uani 1 1 d D . . . .
H59 H 0.247567 0.488858 0.280276 0.057 Uiso 1 1 calc R U . E 1
C60A C 0.1645(11) 0.4802(10) 0.2259(4) 0.054(2) Uani 0.57(4) 1 d D U P F 1
H60A H 0.113587 0.474822 0.225488 0.081 Uiso 0.57(4) 1 calc R U P F 1
H60B H 0.184398 0.433112 0.212178 0.081 Uiso 0.57(4) 1 calc R U P F 1
H60C H 0.176079 0.525771 0.206533 0.081 Uiso 0.57(4) 1 calc R U P F 1
C61A C 0.1685(8) 0.4247(6) 0.3092(5) 0.053(2) Uani 0.57(4) 1 d D U P F 1
H61A H 0.188181 0.429175 0.342878 0.079 Uiso 0.57(4) 1 calc R U P F 1
H61B H 0.182578 0.374670 0.295622 0.079 Uiso 0.57(4) 1 calc R U P F 1
H61C H 0.117377 0.427202 0.308439 0.079 Uiso 0.57(4) 1 calc R U P F 1
C60B C 0.1667(16) 0.4664(16) 0.2298(7) 0.067(4) Uani 0.43(4) 1 d D U P F 2
H60D H 0.116094 0.458882 0.229939 0.100 Uiso 0.43(4) 1 calc R U P F 2
H60E H 0.188773 0.417215 0.221056 0.100 Uiso 0.43(4) 1 calc R U P F 2
H60F H 0.176570 0.506775 0.206078 0.100 Uiso 0.43(4) 1 calc R U P F 2
C61B C 0.1836(10) 0.4301(9) 0.3214(8) 0.059(3) Uani 0.43(4) 1 d D U P F 2
H61D H 0.210262 0.446461 0.351312 0.088 Uiso 0.43(4) 1 calc R U P F 2
H61E H 0.199537 0.378311 0.311758 0.088 Uiso 0.43(4) 1 calc R U P F 2
H61F H 0.133779 0.427771 0.327012 0.088 Uiso 0.43(4) 1 calc R U P F 2
C62 C 0.24037(8) 0.71986(10) 0.39563(6) 0.0355(3) Uani 1 1 d . . . . .
H62 H 0.283387 0.687699 0.402934 0.043 Uiso 1 1 calc R U . . .
C63 C 0.20275(10) 0.72756(12) 0.44260(6) 0.0476(4) Uani 1 1 d . . . . .
H63A H 0.161819 0.761464 0.436798 0.071 Uiso 1 1 calc R U . . .
H63B H 0.234686 0.750328 0.468117 0.071 Uiso 1 1 calc R U . . .
H63C H 0.187701 0.675796 0.452879 0.071 Uiso 1 1 calc R U . . .
C64 C 0.26303(10) 0.80023(11) 0.37861(6) 0.0455(4) Uani 1 1 d . . . . .
H64A H 0.286206 0.794762 0.348281 0.068 Uiso 1 1 calc R U . . .
H64B H 0.295543 0.823640 0.403542 0.068 Uiso 1 1 calc R U . . .
H64C H 0.221874 0.833876 0.373087 0.068 Uiso 1 1 calc R U . . .
C65 C 0.44759(8) 0.55193(8) 0.22806(5) 0.0305(3) Uani 1 1 d . . . . .
C66 C 0.47205(9) 0.47748(9) 0.24375(5) 0.0380(3) Uani 1 1 d . . . . .
C67 C 0.42900(11) 0.41236(9) 0.23603(6) 0.0473(4) Uani 1 1 d . . . . .
H67 H 0.444651 0.362952 0.248162 0.057 Uiso 1 1 calc R U . . .
C68 C 0.36469(11) 0.41808(10) 0.21137(7) 0.0468(4) Uani 1 1 d . . . . .
H68 H 0.335582 0.373316 0.207166 0.056 Uiso 1 1 calc R U . . .
C69 C 0.34226(9) 0.48977(9) 0.19251(6) 0.0389(3) Uani 1 1 d . . . . .
H69 H 0.298731 0.493243 0.173878 0.047 Uiso 1 1 calc R U . . .
C70 C 0.38278(8) 0.55657(8) 0.20060(5) 0.0312(3) Uani 1 1 d . . . . .
C71 C 0.35599(8) 0.63238(9) 0.17838(6) 0.0344(3) Uani 1 1 d . . . . .
H71A H 0.339317 0.666797 0.203968 0.041 Uiso 1 1 calc R U . . .
H71B H 0.394120 0.659650 0.162902 0.041 Uiso 1 1 calc R U . . .
C72 C 0.27808(8) 0.68252(9) 0.11688(6) 0.0353(3) Uani 1 1 d . . . . .
C73 C 0.22557(9) 0.72906(9) 0.13406(6) 0.0402(4) Uani 1 1 d . . . . .
C74 C 0.20527(12) 0.79466(12) 0.10637(8) 0.0611(5) Uani 1 1 d . U . . .
H74 H 0.170247 0.828281 0.117303 0.073 Uiso 1 1 calc R U . . .
C75 C 0.23454(15) 0.81150(14) 0.06410(9) 0.0739(7) Uani 1 1 d . U . . .
H75 H 0.219949 0.856710 0.046140 0.089 Uiso 1 1 calc R U . . .
C76 C 0.28471(14) 0.76398(15) 0.04726(8) 0.0691(6) Uani 1 1 d . U . . .
H76 H 0.303974 0.776223 0.017410 0.083 Uiso 1 1 calc R U . . .
C77 C 0.30832(10) 0.69735(12) 0.07329(7) 0.0500(4) Uani 1 1 d . . . . .
C79A C 0.4175(4) 0.6772(5) 0.0271(4) 0.110(2) Uani 0.802(6) 1 d . U P G 1
H79A H 0.448780 0.637325 0.015235 0.166 Uiso 0.802(6) 1 calc R U P G 1
H79B H 0.444860 0.714587 0.047597 0.166 Uiso 0.802(6) 1 calc R U P G 1
H79C H 0.393968 0.704749 -0.000599 0.166 Uiso 0.802(6) 1 calc R U P G 1
C80A C 0.32858(18) 0.5697(2) 0.02917(13) 0.0791(11) Uani 0.802(6) 1 d D U P G 1
H80A H 0.310863 0.533111 0.052701 0.119 Uiso 0.802(6) 1 calc R U P G 1
H80B H 0.362587 0.542964 0.010122 0.119 Uiso 0.802(6) 1 calc R U P G 1
H80C H 0.289641 0.588724 0.007382 0.119 Uiso 0.802(6) 1 calc R U P G 1
C78A C 0.3640(2) 0.6389(3) 0.05628(15) 0.0588(10) Uani 0.802(6) 1 d D U P G 1
H78A H 0.389530 0.617419 0.086253 0.071 Uiso 0.802(6) 1 calc R U P G 1
C79B C 0.4101(10) 0.6971(13) 0.0244(9) 0.056(3) Uani 0.198(6) 1 d D U P G 2
H79D H 0.395058 0.710959 -0.009243 0.085 Uiso 0.198(6) 1 calc R U P G 2
H79E H 0.450907 0.662579 0.024626 0.085 Uiso 0.198(6) 1 calc R U P G 2
H79F H 0.422535 0.744686 0.042778 0.085 Uiso 0.198(6) 1 calc R U P G 2
C80B C 0.3148(6) 0.6237(8) -0.0017(4) 0.068(3) Uani 0.198(6) 1 d D U P G 2
H80D H 0.264173 0.618669 0.000432 0.101 Uiso 0.198(6) 1 calc R U P G 2
H80E H 0.334502 0.572628 -0.009113 0.101 Uiso 0.198(6) 1 calc R U P G 2
H80F H 0.324005 0.660781 -0.027563 0.101 Uiso 0.198(6) 1 calc R U P G 2
C78B C 0.3494(10) 0.6543(13) 0.0481(6) 0.062(3) Uani 0.198(6) 1 d D U P G 2
H78B H 0.368236 0.609420 0.068281 0.074 Uiso 0.198(6) 1 calc R U P G 2
C81 C 0.18965(9) 0.70900(10) 0.17952(7) 0.0433(4) Uani 1 1 d . . . . .
H81 H 0.200608 0.653291 0.187929 0.052 Uiso 1 1 calc R U . . .
C82 C 0.10956(11) 0.71687(16) 0.17119(9) 0.0702(7) Uani 1 1 d . . . . .
H82A H 0.097159 0.772035 0.166483 0.105 Uiso 1 1 calc R U . . .
H82B H 0.087478 0.696526 0.199545 0.105 Uiso 1 1 calc R U . . .
H82C H 0.093155 0.687045 0.142256 0.105 Uiso 1 1 calc R U . . .
C83 C 0.21468(10) 0.75960(11) 0.22317(7) 0.0471(4) Uani 1 1 d . . . . .
H83A H 0.265358 0.753856 0.229490 0.071 Uiso 1 1 calc R U . . .
H83B H 0.191276 0.742859 0.251837 0.071 Uiso 1 1 calc R U . . .
H83C H 0.203400 0.814470 0.216107 0.071 Uiso 1 1 calc R U . . .
C85 C 0.63744(12) 0.38574(16) 0.25555(11) 0.0303(8) Uani 0.358(2) 1 d DG U P H
1
C86 C 0.69358(16) 0.43157(15) 0.24373(12) 0.0365(9) Uani 0.358(2) 1 d G U P H 1
C87 C 0.76089(13) 0.4131(2) 0.26228(17) 0.0446(12) Uani 0.358(2) 1 d G U P H 1
H87 H 0.799261 0.444448 0.254201 0.053 Uiso 0.358(2) 1 calc R U P H 1
C88 C 0.77204(13) 0.3488(2) 0.29265(16) 0.0438(16) Uani 0.358(2) 1 d G U P H 1
H88 H 0.818039 0.336241 0.305330 0.053 Uiso 0.358(2) 1 calc R U P H 1
C89 C 0.71589(18) 0.30302(18) 0.30447(12) 0.0379(10) Uani 0.358(2) 1 d G U P H
1
H89 H 0.723516 0.259089 0.325231 0.045 Uiso 0.358(2) 1 calc R U P H 1
C90 C 0.64859(15) 0.32147(15) 0.28592(11) 0.0317(9) Uani 0.358(2) 1 d G U P H 1
C91 C 0.5869(2) 0.2684(3) 0.29877(19) 0.0397(10) Uani 0.358(2) 1 d . U P H 1
H91 H 0.542716 0.292635 0.284334 0.048 Uiso 0.358(2) 1 calc R U P H 1
C92 C 0.5817(3) 0.2630(4) 0.3532(2) 0.0515(12) Uani 0.358(2) 1 d . U P H 1
H92A H 0.540623 0.231818 0.359954 0.077 Uiso 0.358(2) 1 calc R U P H 1
H92B H 0.577095 0.315601 0.366670 0.077 Uiso 0.358(2) 1 calc R U P H 1
H92C H 0.623887 0.238100 0.368226 0.077 Uiso 0.358(2) 1 calc R U P H 1
C93 C 0.5927(5) 0.1879(4) 0.2772(4) 0.061(2) Uani 0.358(2) 1 d . U P H 1
H93A H 0.618557 0.153696 0.300562 0.092 Uiso 0.358(2) 1 calc R U P H 1
H93B H 0.617419 0.191165 0.247363 0.092 Uiso 0.358(2) 1 calc R U P H 1
H93C H 0.545734 0.166588 0.269485 0.092 Uiso 0.358(2) 1 calc R U P H 1
C94 C 0.6839(3) 0.4995(3) 0.20692(19) 0.0423(10) Uani 0.358(2) 1 d . U P H 1
H94 H 0.632616 0.505822 0.198732 0.051 Uiso 0.358(2) 1 calc R U P H 1
C95 C 0.7111(3) 0.5761(3) 0.2285(2) 0.0594(14) Uani 0.358(2) 1 d . U P H 1
H95A H 0.762375 0.575346 0.231168 0.089 Uiso 0.358(2) 1 calc R U P H 1
H95B H 0.694007 0.582992 0.260823 0.089 Uiso 0.358(2) 1 calc R U P H 1
H95C H 0.694633 0.619332 0.207408 0.089 Uiso 0.358(2) 1 calc R U P H 1
C96 C 0.7170(4) 0.4788(4) 0.1604(3) 0.0572(19) Uani 0.358(2) 1 d . U P H 1
H96A H 0.707846 0.520659 0.136518 0.086 Uiso 0.358(2) 1 calc R U P H 1
H96B H 0.696923 0.429789 0.147354 0.086 Uiso 0.358(2) 1 calc R U P H 1
H96C H 0.767547 0.472570 0.167116 0.086 Uiso 0.358(2) 1 calc R U P H 1
C84 C 0.5415(14) 0.4571(17) 0.2699(9) 0.030(2) Uani 0.358(2) 1 d D U P H 1
H84A H 0.571353 0.503973 0.275051 0.036 Uiso 0.358(2) 1 calc R U P H 1
H84B H 0.535192 0.432194 0.301668 0.036 Uiso 0.358(2) 1 calc R U P H 1
O6A O 0.5711(6) 0.4029(14) 0.2368(7) 0.0328(16) Uani 0.358(2) 1 d D U P H 1
C98 C 0.62011(15) 0.4223(2) 0.20606(9) 0.0347(9) Uani 0.341(2) 1 d DG U P H 2
C99 C 0.59911(13) 0.41243(19) 0.15716(10) 0.0359(10) Uani 0.341(2) 1 d G U P H
2
C100 C 0.64319(18) 0.4347(2) 0.12179(9) 0.0427(11) Uani 0.341(2) 1 d G U P H 2
H100 H 0.628845 0.428020 0.088362 0.051 Uiso 0.341(2) 1 calc R U P H 2
C101 C 0.70827(17) 0.4669(2) 0.13532(13) 0.0464(13) Uani 0.341(2) 1 d G U P H 2
H101 H 0.738393 0.482122 0.111146 0.056 Uiso 0.341(2) 1 calc R U P H 2
C102 C 0.72926(14) 0.4767(2) 0.18423(15) 0.0453(14) Uani 0.341(2) 1 d G U P H 2
H102 H 0.773735 0.498672 0.193475 0.054 Uiso 0.341(2) 1 calc R U P H 2
C103 C 0.68518(16) 0.4544(2) 0.21960(10) 0.0403(11) Uani 0.341(2) 1 d G U P H 2
C104 C 0.7138(3) 0.4549(4) 0.2737(2) 0.0485(12) Uani 0.341(2) 1 d . U P H 2
H104 H 0.673306 0.447783 0.294148 0.058 Uiso 0.341(2) 1 calc R U P H 2
C105 C 0.7503(4) 0.5325(5) 0.2887(3) 0.0721(19) Uani 0.341(2) 1 d . U P H 2
H10A H 0.762738 0.532126 0.323819 0.108 Uiso 0.341(2) 1 calc R U P H 2
H10B H 0.718535 0.576205 0.280633 0.108 Uiso 0.341(2) 1 calc R U P H 2
H10C H 0.792715 0.538433 0.271312 0.108 Uiso 0.341(2) 1 calc R U P H 2
C106 C 0.7630(4) 0.3874(6) 0.2835(3) 0.062(2) Uani 0.341(2) 1 d . U P H 2
H10D H 0.803170 0.392973 0.263809 0.092 Uiso 0.341(2) 1 calc R U P H 2
H10E H 0.738620 0.338347 0.275167 0.092 Uiso 0.341(2) 1 calc R U P H 2
H10F H 0.779173 0.386884 0.318044 0.092 Uiso 0.341(2) 1 calc R U P H 2
C107 C 0.5285(3) 0.3734(4) 0.1412(2) 0.0422(11) Uani 0.341(2) 1 d . U P H 2
H107 H 0.504420 0.360690 0.171134 0.051 Uiso 0.341(2) 1 calc R U P H 2
C108 C 0.5397(4) 0.2963(4) 0.1140(2) 0.0460(14) Uani 0.341(2) 1 d . U P H 2
H10G H 0.563939 0.306963 0.084627 0.069 Uiso 0.341(2) 1 calc R U P H 2
H10H H 0.494273 0.272141 0.104890 0.069 Uiso 0.341(2) 1 calc R U P H 2
H10I H 0.567944 0.260659 0.135148 0.069 Uiso 0.341(2) 1 calc R U P H 2
C109 C 0.4808(4) 0.4292(5) 0.1100(3) 0.0538(18) Uani 0.341(2) 1 d . U P H 2
H10J H 0.503743 0.443537 0.080614 0.081 Uiso 0.341(2) 1 calc R U P H 2
H10K H 0.472155 0.476414 0.128716 0.081 Uiso 0.341(2) 1 calc R U P H 2
H10L H 0.436338 0.403182 0.100756 0.081 Uiso 0.341(2) 1 calc R U P H 2
O6B O 0.5760(7) 0.3994(15) 0.2404(8) 0.0328(17) Uani 0.341(2) 1 d D U P H 2
C97 C 0.5384(14) 0.4600(17) 0.2641(9) 0.033(3) Uani 0.341(2) 1 d D U P H 2
H97A H 0.534288 0.444158 0.298331 0.039 Uiso 0.341(2) 1 calc R U P H 2
H97B H 0.566763 0.508322 0.264583 0.039 Uiso 0.341(2) 1 calc R U P H 2
C111 C 0.60485(18) 0.37674(14) 0.21476(11) 0.0337(10) Uani 0.3111(18) 1 d DG U
P H 3
C112 C 0.57396(17) 0.35439(17) 0.16976(10) 0.0362(10) Uani 0.3111(18) 1 d G U P
H 3
C113 C 0.57360(18) 0.27620(19) 0.15613(10) 0.0396(11) Uani 0.3111(18) 1 d G U P
H 3
H113 H 0.552488 0.260925 0.125377 0.047 Uiso 0.3111(18) 1 calc R U P H 3
C114 C 0.60414(19) 0.22035(14) 0.18750(13) 0.0439(12) Uani 0.3111(18) 1 d G U P
H 3
H114 H 0.603901 0.166913 0.178183 0.053 Uiso 0.3111(18) 1 calc R U P H 3
C115 C 0.63504(18) 0.24270(16) 0.23250(12) 0.0434(11) Uani 0.3111(18) 1 d G U P
H 3
H115 H 0.655913 0.204534 0.253937 0.052 Uiso 0.3111(18) 1 calc R U P H 3
C116 C 0.63540(17) 0.32089(19) 0.24613(10) 0.0376(10) Uani 0.3111(18) 1 d G U P
H 3
C117 C 0.6759(3) 0.3450(4) 0.2952(2) 0.0452(14) Uani 0.3111(18) 1 d D U P H 3
C118 C 0.7537(3) 0.3244(5) 0.2947(3) 0.052(2) Uani 0.3111(18) 1 d D U P H 3
H11A H 0.778272 0.341110 0.325380 0.077 Uiso 0.3111(18) 1 calc R U P H 3
H11B H 0.773690 0.351233 0.267570 0.077 Uiso 0.3111(18) 1 calc R U P H 3
H11C H 0.758849 0.267847 0.290968 0.077 Uiso 0.3111(18) 1 calc R U P H 3
C119 C 0.6433(3) 0.3057(4) 0.3382(2) 0.0574(16) Uani 0.3111(18) 1 d D U P H 3
H11D H 0.649687 0.249039 0.336296 0.086 Uiso 0.3111(18) 1 calc R U P H 3
H11E H 0.593304 0.317879 0.337036 0.086 Uiso 0.3111(18) 1 calc R U P H 3
H11F H 0.666253 0.325225 0.368739 0.086 Uiso 0.3111(18) 1 calc R U P H 3
C120 C 0.5480(3) 0.4185(4) 0.13311(19) 0.0435(12) Uani 0.3111(18) 1 d D U P H 3
H120 H 0.536519 0.466325 0.151790 0.052 Uiso 0.3111(18) 1 calc R U P H 3
C121 C 0.4825(4) 0.3940(6) 0.1014(3) 0.058(2) Uani 0.3111(18) 1 d D U P H 3
H12A H 0.490469 0.342860 0.086749 0.088 Uiso 0.3111(18) 1 calc R U P H 3
H12B H 0.472699 0.432739 0.075655 0.088 Uiso 0.3111(18) 1 calc R U P H 3
H12C H 0.442567 0.390635 0.121533 0.088 Uiso 0.3111(18) 1 calc R U P H 3
C122 C 0.6071(4) 0.4389(4) 0.1005(2) 0.0557(16) Uani 0.3111(18) 1 d D U P H 3
H12D H 0.645358 0.464200 0.120092 0.084 Uiso 0.3111(18) 1 calc R U P H 3
H12E H 0.589256 0.474467 0.074711 0.084 Uiso 0.3111(18) 1 calc R U P H 3
H12F H 0.624287 0.390970 0.086053 0.084 Uiso 0.3111(18) 1 calc R U P H 3
O6C O 0.60507(19) 0.4547(2) 0.22754(13) 0.0354(8) Uani 0.3111(18) 1 d D U P H 3
C110 C 0.5576(6) 0.4763(7) 0.2642(5) 0.036(2) Uani 0.3111(18) 1 d D . P H 3
H11G H 0.570636 0.528754 0.276888 0.043 Uiso 0.3111(18) 1 calc R U P H 3
H11H H 0.563691 0.438931 0.291591 0.043 Uiso 0.3111(18) 1 calc R U P H 3
O1SA O 0.4577(7) 0.3709(7) 0.0857(5) 0.103(3) Uani 0.198(3) 1 d D U P I 1
C1SA C 0.3595(9) 0.4302(11) 0.0427(7) 0.120(5) Uani 0.198(3) 1 d D U P I 1
H1S1 H 0.368139 0.409258 0.010614 0.180 Uiso 0.198(3) 1 calc R U P I 1
H1S2 H 0.332837 0.478936 0.038792 0.180 Uiso 0.198(3) 1 calc R U P I 1
H1S3 H 0.332814 0.392118 0.060333 0.180 Uiso 0.198(3) 1 calc R U P I 1
C2SA C 0.4300(8) 0.4465(9) 0.0716(7) 0.108(4) Uani 0.198(3) 1 d D U P I 1
H2S1 H 0.462250 0.474337 0.051064 0.129 Uiso 0.198(3) 1 calc R U P I 1
H2S2 H 0.422920 0.478814 0.100582 0.129 Uiso 0.198(3) 1 calc R U P I 1
C3SA C 0.5239(10) 0.3855(11) 0.1136(8) 0.105(4) Uani 0.198(3) 1 d D U P I 1
H3S1 H 0.516490 0.419554 0.141820 0.127 Uiso 0.198(3) 1 calc R U P I 1
H3S2 H 0.557222 0.411499 0.093132 0.127 Uiso 0.198(3) 1 calc R U P I 1
C4SA C 0.5527(12) 0.3047(11) 0.1311(8) 0.097(6) Uani 0.198(3) 1 d D U P I 1
H4S1 H 0.517306 0.277529 0.148803 0.146 Uiso 0.198(3) 1 calc R U P I 1
H4S2 H 0.595039 0.312100 0.152689 0.146 Uiso 0.198(3) 1 calc R U P I 1
H4S3 H 0.563779 0.273355 0.102976 0.146 Uiso 0.198(3) 1 calc R U P I 1
O1SB O 0.6575(4) 0.1474(5) 0.2723(3) 0.117(2) Uani 0.302(3) 1 d D U P I 2
C1SB C 0.7297(8) 0.0728(9) 0.2220(7) 0.144(5) Uani 0.302(3) 1 d D U P I 2
H1S4 H 0.773772 0.098356 0.232980 0.216 Uiso 0.302(3) 1 calc R U P I 2
H1S5 H 0.732622 0.053184 0.188891 0.216 Uiso 0.302(3) 1 calc R U P I 2
H1S6 H 0.720930 0.029186 0.243778 0.216 Uiso 0.302(3) 1 calc R U P I 2
C2SB C 0.6683(7) 0.1333(8) 0.2228(5) 0.127(3) Uani 0.302(3) 1 d D U P I 2
H2S3 H 0.680792 0.182474 0.206589 0.153 Uiso 0.302(3) 1 calc R U P I 2
H2S4 H 0.625349 0.111925 0.205677 0.153 Uiso 0.302(3) 1 calc R U P I 2
C3SB C 0.5995(11) 0.2003(13) 0.2776(8) 0.128(4) Uani 0.302(3) 1 d D U P I 2
H3S3 H 0.555798 0.176774 0.262928 0.153 Uiso 0.302(3) 1 calc R U P I 2
H3S4 H 0.607720 0.249937 0.260528 0.153 Uiso 0.302(3) 1 calc R U P I 2
C4SB C 0.5923(8) 0.2165(11) 0.3323(6) 0.149(5) Uani 0.302(3) 1 d D U P I 2
H4S4 H 0.595993 0.167180 0.350343 0.224 Uiso 0.302(3) 1 calc R U P I 2
H4S5 H 0.546761 0.240508 0.336452 0.224 Uiso 0.302(3) 1 calc R U P I 2
H4S6 H 0.629599 0.251955 0.344550 0.224 Uiso 0.302(3) 1 calc R U P I 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
P1 C1 1.8618(14) . ?
P1 P2 2.1950(7) . ?
P1 P3 2.2464(6) . ?
P2 C33 1.8378(14) . ?
P2 P3 2.2296(7) . ?
P3 C65 1.8579(16) . ?
O1 C8 1.4009(18) . ?
O1 C7 1.4298(17) . ?
O2 C21 1.3909(19) . ?
O2 C20 1.4325(17) . ?
O3 C40 1.4033(17) . ?
O3 C39 1.4360(17) . ?
O4 C53 1.3937(18) . ?
O4 C52 1.4341(16) . ?
O5 C72 1.3949(18) . ?
O5 C71 1.4310(18) . ?
C1 C2 1.4168(19) . ?
C1 C6 1.417(2) . ?
C2 C3 1.393(2) . ?
C2 C20 1.511(2) . ?
C3 C4 1.384(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.515(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.397(2) . ?
C8 C9 1.399(2) . ?
C9 C10 1.389(2) . ?
C9 C17 1.527(2) . ?
C10 C11 1.389(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.516(2) . ?
C14 C16 1.525(2) . ?
C14 C15 1.530(2) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19B 1.501(3) . ?
C17 C18B 1.543(3) . ?
C17 C18A 1.610(12) . ?
C17 C19A 1.618(12) . ?
C17 H17A 1.0000 . ?
C17 H17B 1.1004 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.397(2) . ?
C21 C26 1.401(2) . ?
C22 C23 1.396(2) . ?
C22 C30 1.519(2) . ?
C23 C24 1.384(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(3) . ?
C25 H25 0.9500 . ?
C26 C27A 1.493(3) . ?
C26 C27B 1.729(12) . ?
C27A C29A 1.535(4) . ?
C27A C28A 1.538(3) . ?
C27A H27A 1.0000 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C28B C27B 1.548(13) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C27B C29B 1.533(14) . ?
C27B H27B 1.0000 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30 C31 1.525(2) . ?
C30 C32 1.531(2) . ?
C30 H30 1.0000 . ?
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 C38 1.4144(19) . ?
C33 C34 1.4153(19) . ?
C34 C35 1.3903(19) . ?
C34 C52 1.5171(19) . ?
C35 C36 1.386(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.379(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.394(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.515(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.399(2) . ?
C40 C45 1.402(2) . ?
C41 C42 1.396(2) . ?
C41 C49 1.518(2) . ?
C42 C43 1.384(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.392(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.521(2) . ?
C46 C47B 1.471(5) . ?
C46 C48A 1.485(13) . ?
C46 C48B 1.538(8) . ?
C46 C47A 1.639(9) . ?
C46 H46 1.0000 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49 C50 1.530(2) . ?
C49 C51 1.534(2) . ?
C49 H49 1.0000 . ?
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 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.396(2) . ?
C53 C58 1.402(2) . ?
C54 C55 1.398(2) . ?
C54 C62 1.519(2) . ?
C55 C56 1.384(2) . ?
C55 H55 0.9500 . ?
C56 C57 1.385(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.392(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.521(2) . ?
C59 C60B 1.495(15) . ?
C59 C61A 1.520(9) . ?
C59 C60A 1.558(11) . ?
C59 C61B 1.593(13) . ?
C59 H59 1.0000 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A H61C 0.9800 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
C61B H61D 0.9800 . ?
C61B H61E 0.9800 . ?
C61B H61F 0.9800 . ?
C62 C64 1.527(2) . ?
C62 C63 1.534(2) . ?
C62 H62 1.0000 . ?
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 C70 1.410(2) . ?
C65 C66 1.415(2) . ?
C66 C97 1.39(2) . ?
C66 C67 1.394(3) . ?
C66 C84 1.51(2) . ?
C66 C110 1.695(13) . ?
C67 C68 1.368(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.389(2) . ?
C68 H68 0.9500 . ?
C69 C70 1.391(2) . ?
C69 H69 0.9500 . ?
C70 C71 1.509(2) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.394(2) . ?
C72 C77 1.396(2) . ?
C73 C74 1.397(2) . ?
C73 C81 1.513(3) . ?
C74 C75 1.361(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.367(4) . ?
C75 H75 0.9500 . ?
C76 C77 1.405(3) . ?
C76 H76 0.9500 . ?
C77 C78B 1.31(2) . ?
C77 C78A 1.560(5) . ?
C79A C78A 1.500(6) . ?
C79A H79A 0.9800 . ?
C79A H79B 0.9800 . ?
C79A H79C 0.9800 . ?
C80A C78A 1.534(5) . ?
C80A H80A 0.9800 . ?
C80A H80B 0.9800 . ?
C80A H80C 0.9800 . ?
C78A H78A 1.0000 . ?
C79B C78B 1.560(18) . ?
C79B H79D 0.9800 . ?
C79B H79E 0.9800 . ?
C79B H79F 0.9800 . ?
C80B C78B 1.573(16) . ?
C80B H80D 0.9800 . ?
C80B H80E 0.9800 . ?
C80B H80F 0.9800 . ?
C78B H78B 1.0000 . ?
C81 C83 1.532(2) . ?
C81 C82 1.543(3) . ?
C81 H81 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C85 O6A 1.370(15) . ?
C85 C86 1.3900 . ?
C85 C90 1.3900 . ?
C86 C87 1.3900 . ?
C86 C94 1.545(6) . ?
C87 C88 1.3900 . ?
C87 H87 0.9500 . ?
C88 C89 1.3900 . ?
C88 H88 0.9500 . ?
C89 C90 1.3900 . ?
C89 H89 0.9500 . ?
C90 C91 1.552(5) . ?
C91 C93 1.509(8) . ?
C91 C92 1.515(8) . ?
C91 H91 1.0000 . ?
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 C96 1.514(8) . ?
C94 C95 1.517(8) . ?
C94 H94 1.0000 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C84 O6A 1.446(11) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C98 O6B 1.371(16) . ?
C98 C99 1.3900 . ?
C98 C103 1.3900 . ?
C99 C100 1.3900 . ?
C99 C107 1.546(7) . ?
C100 C101 1.3900 . ?
C100 H100 0.9500 . ?
C101 C102 1.3900 . ?
C101 H101 0.9500 . ?
C102 C103 1.3900 . ?
C102 H102 0.9500 . ?
C103 C104 1.552(6) . ?
C104 C106 1.503(9) . ?
C104 C105 1.545(9) . ?
C104 H104 1.0000 . ?
C105 H10A 0.9800 . ?
C105 H10B 0.9800 . ?
C105 H10C 0.9800 . ?
C105 H1S5 0.76(2) 2_655 ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C106 H10F 0.9800 . ?
C107 C108 1.540(8) . ?
C107 C109 1.541(9) . ?
C107 H107 1.0000 . ?
C108 H10G 0.9800 . ?
C108 H10H 0.9800 . ?
C108 H10I 0.9800 . ?
C109 H10J 0.9800 . ?
C109 H10K 0.9800 . ?
C109 H10L 0.9800 . ?
O6B C97 1.448(11) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C111 O6C 1.379(4) . ?
C111 C112 1.3900 . ?
C111 C116 1.3900 . ?
C112 C113 1.3900 . ?
C112 C120 1.550(7) . ?
C113 C114 1.3900 . ?
C113 H113 0.9500 . ?
C114 C115 1.3900 . ?
C114 H114 0.9500 . ?
C115 C116 1.3900 . ?
C115 H115 0.9500 . ?
C116 C117 1.566(6) . ?
C117 C118 1.535(5) . ?
C117 C119 1.535(5) . ?
C118 H11A 0.9800 . ?
C118 H11B 0.9800 . ?
C118 H11C 0.9800 . ?
C119 H11D 0.9800 . ?
C119 H11E 0.9800 . ?
C119 H11F 0.9800 . ?
C120 C122 1.536(4) . ?
C120 C121 1.537(5) . ?
C120 H120 1.0000 . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
O6C C110 1.457(10) . ?
C110 H11G 0.9900 . ?
C110 H11H 0.9900 . ?
O1SA C2SA 1.442(13) . ?
O1SA C3SA 1.458(14) . ?
C1SA C2SA 1.544(13) . ?
C1SA H1S1 0.9800 . ?
C1SA H1S2 0.9800 . ?
C1SA H1S3 0.9800 . ?
C2SA H2S1 0.9900 . ?
C2SA H2S2 0.9900 . ?
C3SA C4SA 1.553(13) . ?
C3SA H3S1 0.9900 . ?
C3SA H3S2 0.9900 . ?
C4SA H4S1 0.9800 . ?
C4SA H4S2 0.9800 . ?
C4SA H4S3 0.9800 . ?
O1SB C2SB 1.416(14) . ?
O1SB C3SB 1.448(17) . ?
C1SB C2SB 1.569(14) . ?
C1SB H1S4 0.9800 . ?
C1SB H1S5 0.9800 . ?
C1SB H1S6 0.9800 . ?
C2SB H2S3 0.9900 . ?
C2SB H2S4 0.9900 . ?
C3SB C4SB 1.549(16) . ?
C3SB H3S3 0.9900 . ?
C3SB H3S4 0.9900 . ?
C4SB H4S4 0.9800 . ?
C4SB H4S5 0.9800 . ?
C4SB H4S6 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
C1 P1 P2 93.52(5) . . ?
C1 P1 P3 103.49(5) . . ?
P2 P1 P3 60.25(2) . . ?
C33 P2 P1 114.59(5) . . ?
C33 P2 P3 108.99(5) . . ?
P1 P2 P3 61.02(2) . . ?
C65 P3 P2 106.07(5) . . ?
C65 P3 P1 102.13(5) . . ?
P2 P3 P1 58.73(2) . . ?
C8 O1 C7 112.50(10) . . ?
C21 O2 C20 116.22(12) . . ?
C40 O3 C39 111.98(11) . . ?
C53 O4 C52 116.31(11) . . ?
C72 O5 C71 111.89(11) . . ?
C2 C1 C6 118.98(13) . . ?
C2 C1 P1 123.31(11) . . ?
C6 C1 P1 117.48(10) . . ?
C3 C2 C1 119.35(14) . . ?
C3 C2 C20 118.03(13) . . ?
C1 C2 C20 122.59(13) . . ?
C4 C3 C2 121.11(14) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 120.06(15) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.66(15) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.73(13) . . ?
C5 C6 C7 117.63(13) . . ?
C1 C6 C7 122.46(12) . . ?
O1 C7 C6 109.94(11) . . ?
O1 C7 H7A 109.7 . . ?
C6 C7 H7A 109.7 . . ?
O1 C7 H7B 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C13 C8 C9 122.77(14) . . ?
C13 C8 O1 119.35(13) . . ?
C9 C8 O1 117.84(13) . . ?
C10 C9 C8 117.72(15) . . ?
C10 C9 C17 122.76(15) . . ?
C8 C9 C17 119.48(15) . . ?
C9 C10 C11 120.90(16) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 120.10(16) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 121.20(15) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C8 117.29(14) . . ?
C12 C13 C14 120.79(14) . . ?
C8 C13 C14 121.83(13) . . ?
C13 C14 C16 112.94(14) . . ?
C13 C14 C15 109.65(13) . . ?
C16 C14 C15 110.54(14) . . ?
C13 C14 H14 107.8 . . ?
C16 C14 H14 107.8 . . ?
C15 C14 H14 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19B C17 C9 114.32(17) . . ?
C19B C17 C18B 111.64(18) . . ?
C9 C17 C18B 110.27(14) . . ?
C9 C17 C18A 104.2(6) . . ?
C9 C17 C19A 101.7(5) . . ?
C18A C17 C19A 100.3(10) . . ?
C9 C17 H17A 115.8 . . ?
C18A C17 H17A 116.2 . . ?
C19A C17 H17A 116.4 . . ?
C19B C17 H17B 103.2 . . ?
C9 C17 H17B 107.9 . . ?
C18B C17 H17B 109.2 . . ?
C17 C18A H18A 109.5 . . ?
C17 C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17 C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17 C19A H19A 109.5 . . ?
C17 C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17 C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17 C18B H18D 109.5 . . ?
C17 C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17 C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17 C19B H19D 109.5 . . ?
C17 C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17 C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
O2 C20 C2 108.06(13) . . ?
O2 C20 H20A 110.1 . . ?
C2 C20 H20A 110.1 . . ?
O2 C20 H20B 110.1 . . ?
C2 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
O2 C21 C22 117.48(14) . . ?
O2 C21 C26 119.88(14) . . ?
C22 C21 C26 122.45(15) . . ?
C23 C22 C21 117.52(14) . . ?
C23 C22 C30 121.86(14) . . ?
C21 C22 C30 120.56(13) . . ?
C24 C23 C22 121.19(16) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C25 C24 C23 120.03(16) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 121.24(16) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C21 117.53(16) . . ?
C25 C26 C27A 118.2(2) . . ?
C21 C26 C27A 124.1(2) . . ?
C25 C26 C27B 133.0(4) . . ?
C21 C26 C27B 108.7(4) . . ?
C26 C27A C29A 112.5(2) . . ?
C26 C27A C28A 112.1(2) . . ?
C29A C27A C28A 110.1(2) . . ?
C26 C27A H27A 107.3 . . ?
C29A C27A H27A 107.3 . . ?
C28A C27A H27A 107.3 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C29B C27B C28B 108.6(8) . . ?
C29B C27B C26 100.1(7) . . ?
C28B C27B C26 113.5(7) . . ?
C29B C27B H27B 111.4 . . ?
C28B C27B H27B 111.4 . . ?
C26 C27B H27B 111.4 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C22 C30 C31 110.37(13) . . ?
C22 C30 C32 113.37(13) . . ?
C31 C30 C32 110.62(13) . . ?
C22 C30 H30 107.4 . . ?
C31 C30 H30 107.4 . . ?
C32 C30 H30 107.4 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 119.07(12) . . ?
C38 C33 P2 110.95(10) . . ?
C34 C33 P2 129.84(10) . . ?
C35 C34 C33 119.10(13) . . ?
C35 C34 C52 117.88(12) . . ?
C33 C34 C52 122.99(12) . . ?
C36 C35 C34 121.35(14) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C37 C36 C35 120.01(14) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 120.46(14) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C33 119.98(13) . . ?
C37 C38 C39 116.40(13) . . ?
C33 C38 C39 123.61(12) . . ?
O3 C39 C38 108.22(11) . . ?
O3 C39 H39A 110.1 . . ?
C38 C39 H39A 110.1 . . ?
O3 C39 H39B 110.1 . . ?
C38 C39 H39B 110.1 . . ?
H39A C39 H39B 108.4 . . ?
C41 C40 C45 122.67(13) . . ?
C41 C40 O3 118.84(13) . . ?
C45 C40 O3 118.47(13) . . ?
C42 C41 C40 117.31(14) . . ?
C42 C41 C49 119.73(14) . . ?
C40 C41 C49 122.95(13) . . ?
C43 C42 C41 121.24(15) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C44 120.08(15) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C45 121.13(14) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C44 C45 C40 117.56(14) . . ?
C44 C45 C46 120.65(14) . . ?
C40 C45 C46 121.77(14) . . ?
C47B C46 C45 116.0(2) . . ?
C48A C46 C45 109.3(7) . . ?
C47B C46 C48B 110.5(4) . . ?
C45 C46 C48B 112.7(5) . . ?
C48A C46 C47A 110.7(5) . . ?
C45 C46 C47A 106.3(3) . . ?
C48A C46 H46 110.2 . . ?
C45 C46 H46 110.2 . . ?
C47A C46 H46 110.2 . . ?
C46 C47A H47A 109.5 . . ?
C46 C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C46 C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C46 C48A H48A 109.5 . . ?
C46 C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C46 C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C46 C47B H47D 109.5 . . ?
C46 C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C46 C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C46 C48B H48D 109.5 . . ?
C46 C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C46 C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C41 C49 C50 111.06(14) . . ?
C41 C49 C51 111.08(14) . . ?
C50 C49 C51 110.87(15) . . ?
C41 C49 H49 107.9 . . ?
C50 C49 H49 107.9 . . ?
C51 C49 H49 107.9 . . ?
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 . . ?
O4 C52 C34 107.66(11) . . ?
O4 C52 H52A 110.2 . . ?
C34 C52 H52A 110.2 . . ?
O4 C52 H52B 110.2 . . ?
C34 C52 H52B 110.2 . . ?
H52A C52 H52B 108.5 . . ?
O4 C53 C54 119.45(14) . . ?
O4 C53 C58 117.58(14) . . ?
C54 C53 C58 122.63(14) . . ?
C53 C54 C55 117.66(14) . . ?
C53 C54 C62 122.43(14) . . ?
C55 C54 C62 119.90(14) . . ?
C56 C55 C54 120.87(16) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C55 C56 C57 120.20(16) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C56 C57 C58 121.13(16) . . ?
C56 C57 H57 119.4 . . ?
C58 C57 H57 119.4 . . ?
C57 C58 C53 117.50(15) . . ?
C57 C58 C59 121.37(15) . . ?
C53 C58 C59 120.92(15) . . ?
C60B C59 C58 119.0(11) . . ?
C61A C59 C58 110.6(5) . . ?
C61A C59 C60A 107.5(8) . . ?
C58 C59 C60A 110.4(7) . . ?
C60B C59 C61B 114.6(11) . . ?
C58 C59 C61B 105.1(7) . . ?
C61A C59 H59 109.4 . . ?
C58 C59 H59 109.4 . . ?
C60A C59 H59 109.4 . . ?
C59 C60A H60A 109.5 . . ?
C59 C60A H60B 109.5 . . ?
H60A C60A H60B 109.5 . . ?
C59 C60A H60C 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C59 C61A H61A 109.5 . . ?
C59 C61A H61B 109.5 . . ?
H61A C61A H61B 109.5 . . ?
C59 C61A H61C 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
C59 C60B H60D 109.5 . . ?
C59 C60B H60E 109.5 . . ?
H60D C60B H60E 109.5 . . ?
C59 C60B H60F 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
C59 C61B H61D 109.5 . . ?
C59 C61B H61E 109.5 . . ?
H61D C61B H61E 109.5 . . ?
C59 C61B H61F 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
C54 C62 C64 111.34(13) . . ?
C54 C62 C63 111.26(13) . . ?
C64 C62 C63 110.13(14) . . ?
C54 C62 H62 108.0 . . ?
C64 C62 H62 108.0 . . ?
C63 C62 H62 108.0 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C70 C65 C66 118.35(14) . . ?
C70 C65 P3 122.87(11) . . ?
C66 C65 P3 118.53(12) . . ?
C97 C66 C67 113.9(13) . . ?
C97 C66 C65 126.4(13) . . ?
C67 C66 C65 119.59(16) . . ?
C67 C66 C84 112.4(12) . . ?
C65 C66 C84 128.0(12) . . ?
C67 C66 C110 126.1(4) . . ?
C65 C66 C110 113.8(4) . . ?
C68 C67 C66 121.41(15) . . ?
C68 C67 H67 119.3 . . ?
C66 C67 H67 119.3 . . ?
C67 C68 C69 119.54(17) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 H68 120.2 . . ?
C68 C69 C70 120.77(17) . . ?
C68 C69 H69 119.6 . . ?
C70 C69 H69 119.6 . . ?
C69 C70 C65 120.02(14) . . ?
C69 C70 C71 118.14(14) . . ?
C65 C70 C71 121.83(13) . . ?
O5 C71 C70 109.00(12) . . ?
O5 C71 H71A 109.9 . . ?
C70 C71 H71A 109.9 . . ?
O5 C71 H71B 109.9 . . ?
C70 C71 H71B 109.9 . . ?
H71A C71 H71B 108.3 . . ?
C73 C72 O5 119.32(14) . . ?
C73 C72 C77 123.01(16) . . ?
O5 C72 C77 117.61(16) . . ?
C72 C73 C74 116.94(18) . . ?
C72 C73 C81 122.39(15) . . ?
C74 C73 C81 120.64(18) . . ?
C75 C74 C73 121.5(2) . . ?
C75 C74 H74 119.2 . . ?
C73 C74 H74 119.2 . . ?
C74 C75 C76 120.6(2) . . ?
C74 C75 H75 119.7 . . ?
C76 C75 H75 119.7 . . ?
C75 C76 C77 121.2(2) . . ?
C75 C76 H76 119.4 . . ?
C77 C76 H76 119.4 . . ?
C78B C77 C72 131.0(9) . . ?
C78B C77 C76 111.7(9) . . ?
C72 C77 C76 116.7(2) . . ?
C72 C77 C78A 118.6(2) . . ?
C76 C77 C78A 124.7(2) . . ?
C78A C79A H79A 109.5 . . ?
C78A C79A H79B 109.5 . . ?
H79A C79A H79B 109.5 . . ?
C78A C79A H79C 109.5 . . ?
H79A C79A H79C 109.5 . . ?
H79B C79A H79C 109.5 . . ?
C78A C80A H80A 109.5 . . ?
C78A C80A H80B 109.5 . . ?
H80A C80A H80B 109.5 . . ?
C78A C80A H80C 109.5 . . ?
H80A C80A H80C 109.5 . . ?
H80B C80A H80C 109.5 . . ?
C79A C78A C80A 111.9(5) . . ?
C79A C78A C77 113.0(4) . . ?
C80A C78A C77 110.7(3) . . ?
C79A C78A H78A 107.0 . . ?
C80A C78A H78A 107.0 . . ?
C77 C78A H78A 107.0 . . ?
C78B C79B H79D 109.5 . . ?
C78B C79B H79E 109.5 . . ?
H79D C79B H79E 109.5 . . ?
C78B C79B H79F 109.5 . . ?
H79D C79B H79F 109.5 . . ?
H79E C79B H79F 109.5 . . ?
C78B C80B H80D 109.5 . . ?
C78B C80B H80E 109.5 . . ?
H80D C80B H80E 109.5 . . ?
C78B C80B H80F 109.5 . . ?
H80D C80B H80F 109.5 . . ?
H80E C80B H80F 109.5 . . ?
C77 C78B C79B 116.9(16) . . ?
C77 C78B C80B 114.7(13) . . ?
C79B C78B C80B 94.0(15) . . ?
C77 C78B H78B 110.1 . . ?
C79B C78B H78B 110.1 . . ?
C80B C78B H78B 110.1 . . ?
C73 C81 C83 112.81(15) . . ?
C73 C81 C82 111.40(16) . . ?
C83 C81 C82 108.64(15) . . ?
C73 C81 H81 107.9 . . ?
C83 C81 H81 107.9 . . ?
C82 C81 H81 107.9 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O6A C85 C86 120.3(9) . . ?
O6A C85 C90 119.7(9) . . ?
C86 C85 C90 120.0 . . ?
C85 C86 C87 120.0 . . ?
C85 C86 C94 121.4(3) . . ?
C87 C86 C94 118.5(3) . . ?
C88 C87 C86 120.0 . . ?
C88 C87 H87 120.0 . . ?
C86 C87 H87 120.0 . . ?
C87 C88 C89 120.0 . . ?
C87 C88 H88 120.0 . . ?
C89 C88 H88 120.0 . . ?
C90 C89 C88 120.0 . . ?
C90 C89 H89 120.0 . . ?
C88 C89 H89 120.0 . . ?
C89 C90 C85 120.0 . . ?
C89 C90 C91 119.1(3) . . ?
C85 C90 C91 120.9(3) . . ?
C93 C91 C92 110.4(6) . . ?
C93 C91 C90 111.4(5) . . ?
C92 C91 C90 111.6(4) . . ?
C93 C91 H91 107.8 . . ?
C92 C91 H91 107.8 . . ?
C90 C91 H91 107.8 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C96 C94 C95 112.4(5) . . ?
C96 C94 C86 110.1(4) . . ?
C95 C94 C86 111.8(4) . . ?
C96 C94 H94 107.4 . . ?
C95 C94 H94 107.4 . . ?
C86 C94 H94 107.4 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O6A C84 C66 102.7(16) . . ?
O6A C84 H84A 111.2 . . ?
C66 C84 H84A 111.2 . . ?
O6A C84 H84B 111.2 . . ?
C66 C84 H84B 111.2 . . ?
H84A C84 H84B 109.1 . . ?
C85 O6A C84 107.1(16) . . ?
O6B C98 C99 119.1(9) . . ?
O6B C98 C103 120.9(9) . . ?
C99 C98 C103 120.0 . . ?
C98 C99 C100 120.0 . . ?
C98 C99 C107 121.1(3) . . ?
C100 C99 C107 118.9(3) . . ?
C101 C100 C99 120.0 . . ?
C101 C100 H100 120.0 . . ?
C99 C100 H100 120.0 . . ?
C100 C101 C102 120.0 . . ?
C100 C101 H101 120.0 . . ?
C102 C101 H101 120.0 . . ?
C103 C102 C101 120.0 . . ?
C103 C102 H102 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C103 C98 120.0 . . ?
C102 C103 C104 118.9(3) . . ?
C98 C103 C104 120.6(3) . . ?
C106 C104 C105 110.2(6) . . ?
C106 C104 C103 110.1(5) . . ?
C105 C104 C103 112.6(5) . . ?
C106 C104 H104 107.9 . . ?
C105 C104 H104 107.9 . . ?
C103 C104 H104 107.9 . . ?
C104 C105 H10A 109.5 . . ?
C104 C105 H10B 109.5 . . ?
H10A C105 H10B 109.5 . . ?
C104 C105 H10C 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
C104 C105 H1S5 140.8(15) . 2_655 ?
H10A C105 H1S5 31.4 . 2_655 ?
H10B C105 H1S5 93.1 . 2_655 ?
H10C C105 H1S5 91.4 . 2_655 ?
C104 C106 H10D 109.5 . . ?
C104 C106 H10E 109.5 . . ?
H10D C106 H10E 109.5 . . ?
C104 C106 H10F 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
C108 C107 C109 110.9(5) . . ?
C108 C107 C99 111.1(4) . . ?
C109 C107 C99 111.3(6) . . ?
C108 C107 H107 107.8 . . ?
C109 C107 H107 107.8 . . ?
C99 C107 H107 107.8 . . ?
C107 C108 H10G 109.5 . . ?
C107 C108 H10H 109.5 . . ?
H10G C108 H10H 109.5 . . ?
C107 C108 H10I 109.5 . . ?
H10G C108 H10I 109.5 . . ?
H10H C108 H10I 109.5 . . ?
C107 C109 H10J 109.5 . . ?
C107 C109 H10K 109.5 . . ?
H10J C109 H10K 109.5 . . ?
C107 C109 H10L 109.5 . . ?
H10J C109 H10L 109.5 . . ?
H10K C109 H10L 109.5 . . ?
C98 O6B C97 117(2) . . ?
C66 C97 O6B 116.4(17) . . ?
C66 C97 H97A 108.2 . . ?
O6B C97 H97A 108.2 . . ?
C66 C97 H97B 108.2 . . ?
O6B C97 H97B 108.2 . . ?
H97A C97 H97B 107.3 . . ?
O6C C111 C112 119.2(2) . . ?
O6C C111 C116 120.8(2) . . ?
C112 C111 C116 120.0 . . ?
C113 C112 C111 120.0 . . ?
C113 C112 C120 120.7(3) . . ?
C111 C112 C120 118.9(3) . . ?
C112 C113 C114 120.0 . . ?
C112 C113 H113 120.0 . . ?
C114 C113 H113 120.0 . . ?
C115 C114 C113 120.0 . . ?
C115 C114 H114 120.0 . . ?
C113 C114 H114 120.0 . . ?
C116 C115 C114 120.0 . . ?
C116 C115 H115 120.0 . . ?
C114 C115 H115 120.0 . . ?
C115 C116 C111 120.0 . . ?
C115 C116 C117 118.7(3) . . ?
C111 C116 C117 121.1(3) . . ?
C118 C117 C119 110.8(6) . . ?
C118 C117 C116 110.7(5) . . ?
C119 C117 C116 110.4(5) . . ?
C117 C118 H11A 109.5 . . ?
C117 C118 H11B 109.5 . . ?
H11A C118 H11B 109.5 . . ?
C117 C118 H11C 109.5 . . ?
H11A C118 H11C 109.5 . . ?
H11B C118 H11C 109.5 . . ?
C117 C119 H11D 109.5 . . ?
C117 C119 H11E 109.5 . . ?
H11D C119 H11E 109.5 . . ?
C117 C119 H11F 109.5 . . ?
H11D C119 H11F 109.5 . . ?
H11E C119 H11F 109.5 . . ?
C122 C120 C121 109.6(6) . . ?
C122 C120 C112 109.1(5) . . ?
C121 C120 C112 112.9(6) . . ?
C122 C120 H120 108.4 . . ?
C121 C120 H120 108.4 . . ?
C112 C120 H120 108.4 . . ?
C120 C121 H12A 109.5 . . ?
C120 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C120 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C120 C122 H12D 109.5 . . ?
C120 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C120 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C111 O6C C110 115.6(5) . . ?
O6C C110 C66 114.2(9) . . ?
O6C C110 H11G 108.7 . . ?
C66 C110 H11G 108.7 . . ?
O6C C110 H11H 108.7 . . ?
C66 C110 H11H 108.7 . . ?
H11G C110 H11H 107.6 . . ?
C2SA O1SA C3SA 106.2(12) . . ?
C2SA C1SA H1S1 109.5 . . ?
C2SA C1SA H1S2 109.5 . . ?
H1S1 C1SA H1S2 109.5 . . ?
C2SA C1SA H1S3 109.5 . . ?
H1S1 C1SA H1S3 109.5 . . ?
H1S2 C1SA H1S3 109.5 . . ?
O1SA C2SA C1SA 105.6(13) . . ?
O1SA C2SA H2S1 110.6 . . ?
C1SA C2SA H2S1 110.6 . . ?
O1SA C2SA H2S2 110.6 . . ?
C1SA C2SA H2S2 110.6 . . ?
H2S1 C2SA H2S2 108.8 . . ?
O1SA C3SA C4SA 106.7(15) . . ?
O1SA C3SA H3S1 110.4 . . ?
C4SA C3SA H3S1 110.4 . . ?
O1SA C3SA H3S2 110.4 . . ?
C4SA C3SA H3S2 110.4 . . ?
H3S1 C3SA H3S2 108.6 . . ?
C3SA C4SA H4S1 109.5 . . ?
C3SA C4SA H4S2 109.5 . . ?
H4S1 C4SA H4S2 109.5 . . ?
C3SA C4SA H4S3 109.5 . . ?
H4S1 C4SA H4S3 109.5 . . ?
H4S2 C4SA H4S3 109.5 . . ?
C2SB O1SB C3SB 111.8(12) . . ?
C2SB C1SB H1S4 109.5 . . ?
C2SB C1SB H1S5 109.5 . . ?
H1S4 C1SB H1S5 109.5 . . ?
C2SB C1SB H1S6 109.5 . . ?
H1S4 C1SB H1S6 109.5 . . ?
H1S5 C1SB H1S6 109.5 . . ?
O1SB C2SB C1SB 106.7(12) . . ?
O1SB C2SB H2S3 110.4 . . ?
C1SB C2SB H2S3 110.4 . . ?
O1SB C2SB H2S4 110.4 . . ?
C1SB C2SB H2S4 110.4 . . ?
H2S3 C2SB H2S4 108.6 . . ?
O1SB C3SB C4SB 109.5(15) . . ?
O1SB C3SB H3S3 109.8 . . ?
C4SB C3SB H3S3 109.8 . . ?
O1SB C3SB H3S4 109.8 . . ?
C4SB C3SB H3S4 109.8 . . ?
H3S3 C3SB H3S4 108.2 . . ?
C3SB C4SB H4S4 109.5 . . ?
C3SB C4SB H4S5 109.5 . . ?
H4S4 C4SB H4S5 109.5 . . ?
C3SB C4SB H4S6 109.5 . . ?
H4S4 C4SB H4S6 109.5 . . ?
H4S5 C4SB H4S6 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
P2 P1 C1 C2 116.39(12) . . . . ?
P3 P1 C1 C2 56.16(12) . . . . ?
P2 P1 C1 C6 -69.21(11) . . . . ?
P3 P1 C1 C6 -129.45(10) . . . . ?
C6 C1 C2 C3 2.6(2) . . . . ?
P1 C1 C2 C3 176.87(11) . . . . ?
C6 C1 C2 C20 -175.44(13) . . . . ?
P1 C1 C2 C20 -1.1(2) . . . . ?
C1 C2 C3 C4 0.0(2) . . . . ?
C20 C2 C3 C4 178.04(15) . . . . ?
C2 C3 C4 C5 -1.4(3) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C4 C5 C6 C1 2.3(2) . . . . ?
C4 C5 C6 C7 -172.88(15) . . . . ?
C2 C1 C6 C5 -3.7(2) . . . . ?
P1 C1 C6 C5 -178.32(11) . . . . ?
C2 C1 C6 C7 171.28(13) . . . . ?
P1 C1 C6 C7 -3.36(18) . . . . ?
C8 O1 C7 C6 161.64(12) . . . . ?
C5 C6 C7 O1 -26.88(18) . . . . ?
C1 C6 C7 O1 158.06(13) . . . . ?
C7 O1 C8 C13 90.37(15) . . . . ?
C7 O1 C8 C9 -91.94(15) . . . . ?
C13 C8 C9 C10 -1.4(2) . . . . ?
O1 C8 C9 C10 -178.98(13) . . . . ?
C13 C8 C9 C17 176.24(13) . . . . ?
O1 C8 C9 C17 -1.4(2) . . . . ?
C8 C9 C10 C11 0.5(2) . . . . ?
C17 C9 C10 C11 -177.06(15) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C10 C11 C12 C13 -0.6(3) . . . . ?
C11 C12 C13 C8 -0.3(2) . . . . ?
C11 C12 C13 C14 176.21(15) . . . . ?
C9 C8 C13 C12 1.3(2) . . . . ?
O1 C8 C13 C12 178.85(13) . . . . ?
C9 C8 C13 C14 -175.18(14) . . . . ?
O1 C8 C13 C14 2.4(2) . . . . ?
C12 C13 C14 C16 49.0(2) . . . . ?
C8 C13 C14 C16 -134.69(15) . . . . ?
C12 C13 C14 C15 -74.79(19) . . . . ?
C8 C13 C14 C15 101.55(17) . . . . ?
C10 C9 C17 C19B -27.5(2) . . . . ?
C8 C9 C17 C19B 155.02(18) . . . . ?
C10 C9 C17 C18B 99.2(2) . . . . ?
C8 C9 C17 C18B -78.24(19) . . . . ?
C10 C9 C17 C18A 43.1(8) . . . . ?
C8 C9 C17 C18A -134.4(8) . . . . ?
C10 C9 C17 C19A -60.9(7) . . . . ?
C8 C9 C17 C19A 121.7(7) . . . . ?
C21 O2 C20 C2 -164.71(12) . . . . ?
C3 C2 C20 O2 16.33(19) . . . . ?
C1 C2 C20 O2 -165.65(13) . . . . ?
C20 O2 C21 C22 92.82(16) . . . . ?
C20 O2 C21 C26 -92.07(17) . . . . ?
O2 C21 C22 C23 173.33(13) . . . . ?
C26 C21 C22 C23 -1.7(2) . . . . ?
O2 C21 C22 C30 -3.8(2) . . . . ?
C26 C21 C22 C30 -178.79(15) . . . . ?
C21 C22 C23 C24 -0.3(2) . . . . ?
C30 C22 C23 C24 176.84(15) . . . . ?
C22 C23 C24 C25 1.6(3) . . . . ?
C23 C24 C25 C26 -1.1(3) . . . . ?
C24 C25 C26 C21 -0.8(3) . . . . ?
C24 C25 C26 C27A 174.9(2) . . . . ?
C24 C25 C26 C27B -169.3(6) . . . . ?
O2 C21 C26 C25 -172.71(15) . . . . ?
C22 C21 C26 C25 2.2(2) . . . . ?
O2 C21 C26 C27A 11.9(3) . . . . ?
C22 C21 C26 C27A -173.2(2) . . . . ?
O2 C21 C26 C27B -1.5(4) . . . . ?
C22 C21 C26 C27B 173.3(4) . . . . ?
C25 C26 C27A C29A -73.6(3) . . . . ?
C21 C26 C27A C29A 101.7(3) . . . . ?
C25 C26 C27A C28A 51.1(3) . . . . ?
C21 C26 C27A C28A -133.5(2) . . . . ?
C25 C26 C27B C29B -72.8(8) . . . . ?
C21 C26 C27B C29B 117.9(6) . . . . ?
C25 C26 C27B C28B 42.7(10) . . . . ?
C21 C26 C27B C28B -126.6(7) . . . . ?
C23 C22 C30 C31 -89.74(18) . . . . ?
C21 C22 C30 C31 87.28(17) . . . . ?
C23 C22 C30 C32 35.0(2) . . . . ?
C21 C22 C30 C32 -148.00(14) . . . . ?
P1 P2 C33 C38 171.39(8) . . . . ?
P3 P2 C33 C38 105.35(10) . . . . ?
P1 P2 C33 C34 -13.06(14) . . . . ?
P3 P2 C33 C34 -79.10(13) . . . . ?
C38 C33 C34 C35 -2.17(19) . . . . ?
P2 C33 C34 C35 -177.41(11) . . . . ?
C38 C33 C34 C52 175.80(12) . . . . ?
P2 C33 C34 C52 0.6(2) . . . . ?
C33 C34 C35 C36 1.4(2) . . . . ?
C52 C34 C35 C36 -176.64(14) . . . . ?
C34 C35 C36 C37 -0.1(3) . . . . ?
C35 C36 C37 C38 -0.4(3) . . . . ?
C36 C37 C38 C33 -0.4(2) . . . . ?
C36 C37 C38 C39 178.67(14) . . . . ?
C34 C33 C38 C37 1.7(2) . . . . ?
P2 C33 C38 C37 177.76(11) . . . . ?
C34 C33 C38 C39 -177.32(12) . . . . ?
P2 C33 C38 C39 -1.23(17) . . . . ?
C40 O3 C39 C38 176.34(11) . . . . ?
C37 C38 C39 O3 -83.42(15) . . . . ?
C33 C38 C39 O3 95.60(15) . . . . ?
C39 O3 C40 C41 97.74(15) . . . . ?
C39 O3 C40 C45 -83.91(15) . . . . ?
C45 C40 C41 C42 1.6(2) . . . . ?
O3 C40 C41 C42 179.83(13) . . . . ?
C45 C40 C41 C49 -177.56(14) . . . . ?
O3 C40 C41 C49 0.7(2) . . . . ?
C40 C41 C42 C43 -0.7(2) . . . . ?
C49 C41 C42 C43 178.45(15) . . . . ?
C41 C42 C43 C44 -0.5(3) . . . . ?
C42 C43 C44 C45 0.8(3) . . . . ?
C43 C44 C45 C40 0.0(2) . . . . ?
C43 C44 C45 C46 -178.49(15) . . . . ?
C41 C40 C45 C44 -1.2(2) . . . . ?
O3 C40 C45 C44 -179.49(13) . . . . ?
C41 C40 C45 C46 177.24(14) . . . . ?
O3 C40 C45 C46 -1.1(2) . . . . ?
C44 C45 C46 C47B -65.7(4) . . . . ?
C40 C45 C46 C47B 116.0(4) . . . . ?
C44 C45 C46 C48A 76.8(6) . . . . ?
C40 C45 C46 C48A -101.6(6) . . . . ?
C44 C45 C46 C48B 63.1(5) . . . . ?
C40 C45 C46 C48B -115.3(4) . . . . ?
C44 C45 C46 C47A -42.7(5) . . . . ?
C40 C45 C46 C47A 138.9(5) . . . . ?
C42 C41 C49 C50 -57.4(2) . . . . ?
C40 C41 C49 C50 121.64(16) . . . . ?
C42 C41 C49 C51 66.44(19) . . . . ?
C40 C41 C49 C51 -114.47(16) . . . . ?
C53 O4 C52 C34 -178.78(12) . . . . ?
C35 C34 C52 O4 11.90(17) . . . . ?
C33 C34 C52 O4 -166.09(12) . . . . ?
C52 O4 C53 C54 -86.57(16) . . . . ?
C52 O4 C53 C58 99.96(16) . . . . ?
O4 C53 C54 C55 -173.73(13) . . . . ?
C58 C53 C54 C55 -0.6(2) . . . . ?
O4 C53 C54 C62 4.9(2) . . . . ?
C58 C53 C54 C62 178.07(14) . . . . ?
C53 C54 C55 C56 0.7(2) . . . . ?
C62 C54 C55 C56 -177.97(16) . . . . ?
C54 C55 C56 C57 -0.3(3) . . . . ?
C55 C56 C57 C58 -0.4(3) . . . . ?
C56 C57 C58 C53 0.6(3) . . . . ?
C56 C57 C58 C59 175.18(18) . . . . ?
O4 C53 C58 C57 173.22(14) . . . . ?
C54 C53 C58 C57 0.0(2) . . . . ?
O4 C53 C58 C59 -1.4(2) . . . . ?
C54 C53 C58 C59 -174.68(15) . . . . ?
C57 C58 C59 C60B 30.5(14) . . . . ?
C53 C58 C59 C60B -155.0(14) . . . . ?
C57 C58 C59 C61A -83.7(7) . . . . ?
C53 C58 C59 C61A 90.8(7) . . . . ?
C57 C58 C59 C60A 35.3(9) . . . . ?
C53 C58 C59 C60A -150.3(8) . . . . ?
C57 C58 C59 C61B -99.4(8) . . . . ?
C53 C58 C59 C61B 75.1(8) . . . . ?
C53 C54 C62 C64 115.15(17) . . . . ?
C55 C54 C62 C64 -66.19(19) . . . . ?
C53 C54 C62 C63 -121.58(16) . . . . ?
C55 C54 C62 C63 57.1(2) . . . . ?
P2 P3 C65 C70 114.07(11) . . . . ?
P1 P3 C65 C70 53.45(12) . . . . ?
P2 P3 C65 C66 -71.80(11) . . . . ?
P1 P3 C65 C66 -132.42(10) . . . . ?
C70 C65 C66 C97 169.2(13) . . . . ?
P3 C65 C66 C97 -5.2(13) . . . . ?
C70 C65 C66 C67 -6.4(2) . . . . ?
P3 C65 C66 C67 179.24(12) . . . . ?
C70 C65 C66 C84 174.8(12) . . . . ?
P3 C65 C66 C84 0.4(12) . . . . ?
C70 C65 C66 C110 166.0(4) . . . . ?
P3 C65 C66 C110 -8.4(5) . . . . ?
C97 C66 C67 C68 -172.7(12) . . . . ?
C65 C66 C67 C68 3.3(2) . . . . ?
C84 C66 C67 C68 -177.7(10) . . . . ?
C110 C66 C67 C68 -168.1(5) . . . . ?
C66 C67 C68 C69 1.6(3) . . . . ?
C67 C68 C69 C70 -3.4(3) . . . . ?
C68 C69 C70 C65 0.2(2) . . . . ?
C68 C69 C70 C71 178.98(15) . . . . ?
C66 C65 C70 C69 4.6(2) . . . . ?
P3 C65 C70 C69 178.75(11) . . . . ?
C66 C65 C70 C71 -174.08(13) . . . . ?
P3 C65 C70 C71 0.06(19) . . . . ?
C72 O5 C71 C70 -173.00(12) . . . . ?
C69 C70 C71 O5 -13.85(19) . . . . ?
C65 C70 C71 O5 164.87(13) . . . . ?
C71 O5 C72 C73 -89.86(16) . . . . ?
C71 O5 C72 C77 92.97(16) . . . . ?
O5 C72 C73 C74 -179.36(15) . . . . ?
C77 C72 C73 C74 -2.3(2) . . . . ?
O5 C72 C73 C81 -1.5(2) . . . . ?
C77 C72 C73 C81 175.50(15) . . . . ?
C72 C73 C74 C75 1.2(3) . . . . ?
C81 C73 C74 C75 -176.69(19) . . . . ?
C73 C74 C75 C76 0.4(4) . . . . ?
C74 C75 C76 C77 -1.0(4) . . . . ?
C73 C72 C77 C78B -167.9(10) . . . . ?
O5 C72 C77 C78B 9.1(10) . . . . ?
C73 C72 C77 C76 1.8(2) . . . . ?
O5 C72 C77 C76 178.85(15) . . . . ?
C73 C72 C77 C78A -176.9(2) . . . . ?
O5 C72 C77 C78A 0.2(3) . . . . ?
C75 C76 C77 C78B 171.6(9) . . . . ?
C75 C76 C77 C72 -0.1(3) . . . . ?
C75 C76 C77 C78A 178.6(3) . . . . ?
C72 C77 C78A C79A -149.7(5) . . . . ?
C76 C77 C78A C79A 31.7(5) . . . . ?
C72 C77 C78A C80A 83.9(3) . . . . ?
C76 C77 C78A C80A -94.6(4) . . . . ?
C72 C77 C78B C79B -140.6(13) . . . . ?
C76 C77 C78B C79B 49.3(16) . . . . ?
C72 C77 C78B C80B 110.8(13) . . . . ?
C76 C77 C78B C80B -59.3(16) . . . . ?
C72 C73 C81 C83 104.11(18) . . . . ?
C74 C73 C81 C83 -78.1(2) . . . . ?
C72 C73 C81 C82 -133.39(18) . . . . ?
C74 C73 C81 C82 44.4(2) . . . . ?
O6A C85 C86 C87 -179.0(11) . . . . ?
C90 C85 C86 C87 0.0 . . . . ?
O6A C85 C86 C94 -3.9(11) . . . . ?
C90 C85 C86 C94 175.1(4) . . . . ?
C85 C86 C87 C88 0.0 . . . . ?
C94 C86 C87 C88 -175.2(4) . . . . ?
C86 C87 C88 C89 0.0 . . . . ?
C87 C88 C89 C90 0.0 . . . . ?
C88 C89 C90 C85 0.0 . . . . ?
C88 C89 C90 C91 178.7(3) . . . . ?
O6A C85 C90 C89 179.0(11) . . . . ?
C86 C85 C90 C89 0.0 . . . . ?
O6A C85 C90 C91 0.2(11) . . . . ?
C86 C85 C90 C91 -178.7(4) . . . . ?
C89 C90 C91 C93 -65.9(6) . . . . ?
C85 C90 C91 C93 112.8(5) . . . . ?
C89 C90 C91 C92 57.9(4) . . . . ?
C85 C90 C91 C92 -123.3(4) . . . . ?
C85 C86 C94 C96 -109.4(5) . . . . ?
C87 C86 C94 C96 65.7(5) . . . . ?
C85 C86 C94 C95 124.8(4) . . . . ?
C87 C86 C94 C95 -60.0(5) . . . . ?
C67 C66 C84 O6A 61(2) . . . . ?
C65 C66 C84 O6A -120.1(14) . . . . ?
C86 C85 O6A C84 -88.9(18) . . . . ?
C90 C85 O6A C84 92.2(19) . . . . ?
C66 C84 O6A C85 175.0(16) . . . . ?
O6B C98 C99 C100 -179.6(11) . . . . ?
C103 C98 C99 C100 0.0 . . . . ?
O6B C98 C99 C107 -2.4(11) . . . . ?
C103 C98 C99 C107 177.2(4) . . . . ?
C98 C99 C100 C101 0.0 . . . . ?
C107 C99 C100 C101 -177.2(4) . . . . ?
C99 C100 C101 C102 0.0 . . . . ?
C100 C101 C102 C103 0.0 . . . . ?
C101 C102 C103 C98 0.0 . . . . ?
C101 C102 C103 C104 171.3(4) . . . . ?
O6B C98 C103 C102 179.6(11) . . . . ?
C99 C98 C103 C102 0.0 . . . . ?
O6B C98 C103 C104 8.4(12) . . . . ?
C99 C98 C103 C104 -171.2(4) . . . . ?
C102 C103 C104 C106 -73.5(6) . . . . ?
C98 C103 C104 C106 97.8(5) . . . . ?
C102 C103 C104 C105 50.0(5) . . . . ?
C98 C103 C104 C105 -138.7(4) . . . . ?
C98 C99 C107 C108 -116.0(5) . . . . ?
C100 C99 C107 C108 61.2(6) . . . . ?
C98 C99 C107 C109 119.9(4) . . . . ?
C100 C99 C107 C109 -62.9(5) . . . . ?
C99 C98 O6B C97 -103.7(17) . . . . ?
C103 C98 O6B C97 76.8(18) . . . . ?
C67 C66 C97 O6B 51(3) . . . . ?
C65 C66 C97 O6B -124.5(19) . . . . ?
C98 O6B C97 C66 93(3) . . . . ?
O6C C111 C112 C113 179.6(3) . . . . ?
C116 C111 C112 C113 0.0 . . . . ?
O6C C111 C112 C120 6.7(4) . . . . ?
C116 C111 C112 C120 -172.9(3) . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C120 C112 C113 C114 172.8(4) . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C114 C115 C116 C111 0.0 . . . . ?
C114 C115 C116 C117 -175.1(4) . . . . ?
O6C C111 C116 C115 -179.6(4) . . . . ?
C112 C111 C116 C115 0.0 . . . . ?
O6C C111 C116 C117 -4.6(4) . . . . ?
C112 C111 C116 C117 175.0(4) . . . . ?
C115 C116 C117 C118 60.2(6) . . . . ?
C111 C116 C117 C118 -114.8(5) . . . . ?
C115 C116 C117 C119 -62.9(5) . . . . ?
C111 C116 C117 C119 122.1(4) . . . . ?
C113 C112 C120 C122 -81.7(5) . . . . ?
C111 C112 C120 C122 91.2(5) . . . . ?
C113 C112 C120 C121 40.4(6) . . . . ?
C111 C112 C120 C121 -146.7(5) . . . . ?
C112 C111 O6C C110 107.1(7) . . . . ?
C116 C111 O6C C110 -73.3(7) . . . . ?
C111 O6C C110 C66 -73.4(9) . . . . ?
C67 C66 C110 O6C 77.7(9) . . . . ?
C65 C66 C110 O6C -94.1(7) . . . . ?
C3SA O1SA C2SA C1SA -179.2(16) . . . . ?
C2SA O1SA C3SA C4SA 177.4(17) . . . . ?
C3SB O1SB C2SB C1SB -177.5(13) . . . . ?
C2SB O1SB C3SB C4SB -177.4(14) . . . . ?

_refine_diff_density_max         0.307
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.056



_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
