# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_24344_sq
_database_code_depnum_ccdc_archive 'CCDC 2444805'
loop_
_audit_author_name
_audit_author_address
'Maren Pink'
;Indiana University
United States of America
;
_audit_update_record             
;
2025-04-17 deposited with the CCDC.	2025-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C92 H115 N O P2 S3'
_chemical_formula_sum            'C92 H115 N O P2 S3'
_chemical_formula_weight         1408.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   62.7958(16)
_cell_length_b                   62.7958(16)
_cell_length_c                   13.0744(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     44649(3)
_cell_formula_units_Z            18
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9750
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      67.80

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.943
_exptl_crystal_F_000             13680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.175
_exptl_absorpt_coefficient_mu    1.270
_shelx_estimated_absorpt_T_min   0.678
_shelx_estimated_absorpt_T_max   0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5054
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   
;
L. Krause, R. Herbst-Irmer, G.M. Sheldrick, D. Stalke:
Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination.
J. Appl. Cryst. (2015), 48, 3-10. doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement.device       'KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_details      
;  
 1 deg frames measured between 80 and 1 s, 
 detector distance 40 mm' 
;
_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            129694
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_limit_h_min       -75
_diffrn_reflns_limit_h_max       75
_diffrn_reflns_limit_k_min       -75
_diffrn_reflns_limit_k_max       75
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.815
_diffrn_reflns_theta_max         68.467
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18214
_reflns_number_gt                13865
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service v8.5.1.2 (2024)'
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS, 2019)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
C. B. Hübschle, G. M. Sheldrick, B. Dittrich:
ShelXle: a Qt graphical user interface for SHELXL.
J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_publication_material  'APEX6 v2024.9-0 (Bruker AXS, 2024)'
_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)+(0.3155P)²+218.7800P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18214
_refine_ls_number_parameters     1109
_refine_ls_number_restraints     2058
_refine_ls_R_factor_all          0.1894
_refine_ls_R_factor_gt           0.1685
_refine_ls_wR_factor_ref         0.4892
_refine_ls_wR_factor_gt          0.4618
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.005
_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
S1 S 0.56545(10) 0.71204(10) 0.3674(5) 0.1042(12) Uani 0.450(2) 1 d . . P A 1
S2 S 0.58082(7) 0.67492(7) 0.4353(3) 0.0826(10) Uani 0.450(2) 1 d . . P A 1
S3 S 0.62390(10) 0.73524(9) 0.4596(6) 0.1265(19) Uani 0.450(2) 1 d . . P A 1
P1 P 0.54740(7) 0.67542(7) 0.4288(3) 0.0769(9) Uani 0.450(2) 1 d . . P A 1
P2 P 0.59823(7) 0.71074(7) 0.3765(3) 0.0807(10) Uani 0.450(2) 1 d . . P A 1
N1 N 0.5381(3) 0.6764(3) 0.5482(9) 0.045(3) Uani 0.450(2) 1 d . . P A 1
C1 C 0.60621(17) 0.70920(18) 0.2452(6) 0.079(3) Uani 0.450(2) 1 d G U P A 1
C2 C 0.62993(15) 0.72532(17) 0.2113(7) 0.086(3) Uani 0.450(2) 1 d G U P A 1
H2 H 0.641708 0.737069 0.257025 0.103 Uiso 0.450(2) 1 calc R U P A 1
C3 C 0.63643(15) 0.7243(2) 0.1106(8) 0.099(4) Uani 0.450(2) 1 d G U P A 1
H3 H 0.652644 0.735272 0.087479 0.119 Uiso 0.450(2) 1 calc R U P A 1
C4 C 0.6192(2) 0.7071(2) 0.0437(6) 0.100(4) Uani 0.450(2) 1 d G U P A 1
C5 C 0.59548(18) 0.6909(2) 0.0776(7) 0.104(4) Uani 0.450(2) 1 d G U P A 1
H5 H 0.583700 0.679193 0.031900 0.125 Uiso 0.450(2) 1 calc R U P A 1
C6 C 0.58898(14) 0.69201(18) 0.1783(8) 0.093(4) Uani 0.450(2) 1 d G U P A 1
H6 H 0.572764 0.680989 0.201445 0.111 Uiso 0.450(2) 1 calc R U P A 1
O4 O 0.6239(3) 0.7051(3) -0.0582(11) 0.133(5) Uani 0.450(2) 1 d D . P A 1
C4O C 0.6496(3) 0.7237(5) -0.091(2) 0.158(10) Uani 0.450(2) 1 d D . P A 1
H4OA H 0.652134 0.740308 -0.084082 0.238 Uiso 0.450(2) 1 d R U P A 1
H4OB H 0.652162 0.720710 -0.162249 0.238 Uiso 0.450(2) 1 d R U P A 1
H4OC H 0.661357 0.721975 -0.047082 0.238 Uiso 0.450(2) 1 d R U P A 1
C7 C 0.55340(15) 0.69549(18) 0.6380(10) 0.0469(19) Uani 0.450(2) 1 d . . P A 1
H7A H 0.570035 0.706615 0.610319 0.056 Uiso 0.450(2) 1 calc R U P A 1
H7B H 0.545660 0.705684 0.649529 0.056 Uiso 0.450(2) 1 calc R U P A 1
C8 C 0.5561(2) 0.68916(19) 0.7183(7) 0.0692(8) Uani 0.450(2) 1 d G U P A 1
C9 C 0.53859(16) 0.68184(17) 0.7953(7) 0.0692(8) Uani 0.450(2) 1 d G U P A 1
H9 H 0.523763 0.682045 0.783732 0.083 Uiso 0.450(2) 1 calc R U P A 1
C10 C 0.5428(2) 0.6742(2) 0.8893(7) 0.132(6) Uani 0.450(2) 1 d G U P A 1
H10 H 0.530768 0.669211 0.941928 0.158 Uiso 0.450(2) 1 calc R U P A 1
C11 C 0.5645(3) 0.6739(3) 0.9062(9) 0.123(5) Uani 0.450(2) 1 d G U P A 1
H11 H 0.567299 0.668704 0.970458 0.148 Uiso 0.450(2) 1 calc R U P A 1
C12 C 0.5820(2) 0.6812(3) 0.8292(12) 0.124(5) Uani 0.450(2) 1 d G U P A 1
H12 H 0.596824 0.681031 0.840793 0.148 Uiso 0.450(2) 1 calc R U P A 1
C13 C 0.5778(2) 0.6889(3) 0.7352(10) 0.1117(14) Uani 0.450(2) 1 d G U P A 1
H13 H 0.589819 0.693865 0.682596 0.134 Uiso 0.450(2) 1 calc R U P A 1
S1D S 0.57826(7) 0.69121(7) 0.7641(4) 0.1117(14) Uani 0.550(2) 1 d . . P A 2
S2D S 0.56711(5) 0.73031(4) 0.6766(3) 0.0985(12) Uani 0.550(2) 1 d . . P A 2
S3D S 0.62568(9) 0.74260(11) 0.6576(7) 0.176(3) Uani 0.550(2) 1 d . . P A 2
P1D P 0.54611(6) 0.69148(5) 0.7051(3) 0.0692(8) Uani 0.550(2) 1 d . . P A 2
P2D P 0.59766(7) 0.72935(6) 0.7400(5) 0.132(2) Uani 0.550(2) 1 d . . P A 2
N1D N 0.5405(2) 0.6782(2) 0.5899(8) 0.052(2) Uani 0.550(2) 1 d . . P A 2
C1D C 0.6038(2) 0.7429(2) 0.8705(8) 0.108(4) Uani 0.550(2) 1 d G U P A 2
C2D C 0.58585(18) 0.7354(2) 0.9460(10) 0.136(5) Uani 0.550(2) 1 d G U P A 2
H2D H 0.569575 0.722510 0.932359 0.163 Uiso 0.550(2) 1 calc R U P A 2
C3D C 0.5917(3) 0.7466(3) 1.0414(9) 0.143(5) Uani 0.550(2) 1 d G U P A 2
H3D H 0.579475 0.741485 1.092979 0.172 Uiso 0.550(2) 1 calc R U P A 2
C4D C 0.6155(3) 0.7654(3) 1.0613(9) 0.151(6) Uani 0.550(2) 1 d G U P A 2
C5D C 0.6335(2) 0.7730(2) 0.9859(12) 0.174(7) Uani 0.550(2) 1 d G U P A 2
H5D H 0.649729 0.785834 0.999489 0.209 Uiso 0.550(2) 1 calc R U P A 2
C6D C 0.6276(2) 0.7617(2) 0.8905(11) 0.164(7) Uani 0.550(2) 1 d G U P A 2
H6D H 0.639830 0.766859 0.838868 0.196 Uiso 0.550(2) 1 calc R U P A 2
O4D O 0.6235(4) 0.7754(5) 1.1499(14) 0.251(12) Uani 0.550(2) 1 d D . P A 2
C4OD C 0.6135(9) 0.7726(7) 1.257(2) 0.34(3) Uani 0.550(2) 1 d D . P A 2
H4OD H 0.606441 0.755466 1.278417 0.505 Uiso 0.550(2) 1 d R U P A 2
H4OE H 0.600335 0.776508 1.247700 0.505 Uiso 0.550(2) 1 d R U P A 2
H4OF H 0.625062 0.783470 1.308773 0.505 Uiso 0.550(2) 1 d R U P A 2
C7D C 0.55852(18) 0.68193(18) 0.5135(9) 0.071(2) Uani 0.550(2) 1 d . . P A 2
H7DA H 0.559482 0.666743 0.506363 0.085 Uiso 0.550(2) 1 calc R U P A 2
H7DB H 0.574849 0.695317 0.535609 0.085 Uiso 0.550(2) 1 calc R U P A 2
C8D C 0.55184(15) 0.68876(18) 0.4067(5) 0.0769(9) Uani 0.550(2) 1 d G U P A 2
C9D C 0.53478(16) 0.67187(14) 0.3385(6) 0.0769(9) Uani 0.550(2) 1 d G U P A 2
H9D H 0.526289 0.654846 0.354697 0.092 Uiso 0.550(2) 1 calc R U P A 2
C10D C 0.53015(17) 0.6799(2) 0.2465(6) 0.149(6) Uani 0.550(2) 1 d G U P A 2
H10D H 0.518492 0.668371 0.199852 0.178 Uiso 0.550(2) 1 calc R U P A 2
C11D C 0.5426(2) 0.7048(2) 0.2228(7) 0.139(5) Uani 0.550(2) 1 d G U P A 2
H11D H 0.539414 0.710315 0.159911 0.167 Uiso 0.550(2) 1 calc R U P A 2
C12D C 0.5596(2) 0.72170(15) 0.2910(10) 0.120(4) Uani 0.550(2) 1 d G U P A 2
H12D H 0.568133 0.738733 0.274816 0.144 Uiso 0.550(2) 1 calc R U P A 2
C13D C 0.56427(18) 0.71367(17) 0.3830(8) 0.1042(12) Uani 0.550(2) 1 d G U P A 2
H13D H 0.575930 0.725208 0.429662 0.125 Uiso 0.550(2) 1 calc R U P A 2
C14 C 0.51396(7) 0.65901(7) 0.5744(3) 0.0420(8) Uani 1 1 d . . . . .
C15 C 0.49594(8) 0.66580(7) 0.5787(3) 0.0444(9) Uani 1 1 d . . . . .
C16 C 0.47155(9) 0.64756(9) 0.5818(5) 0.0666(14) Uani 1 1 d . . . . .
H16 H 0.459189 0.651940 0.589571 0.080 Uiso 1 1 calc R U . . .
C17 C 0.46482(10) 0.62310(10) 0.5738(6) 0.0824(19) Uani 1 1 d . . . . .
H17 H 0.447933 0.610812 0.571630 0.099 Uiso 1 1 calc R U . . .
C18 C 0.48271(9) 0.61660(8) 0.5691(4) 0.0603(12) Uani 1 1 d . . . . .
H18 H 0.477909 0.599691 0.564334 0.072 Uiso 1 1 calc R U . . .
C19 C 0.50763(7) 0.63407(7) 0.5710(3) 0.0416(8) Uani 1 1 d . . . . .
C20 C 0.50109(8) 0.69180(7) 0.5825(3) 0.0443(9) Uani 1 1 d . . . . .
C21 C 0.51261(9) 0.70833(9) 0.5028(3) 0.0535(10) Uani 1 1 d . . . . .
H21 H 0.519065 0.703718 0.446804 0.064 Uiso 1 1 calc R U . . .
C22 C 0.51482(9) 0.73135(8) 0.5038(3) 0.0513(10) Uani 1 1 d . . . . .
C23 C 0.50588(9) 0.73818(8) 0.5875(3) 0.0496(10) Uani 1 1 d . . . . .
H23 H 0.507576 0.754081 0.588995 0.060 Uiso 1 1 calc R U . . .
C24 C 0.49452(8) 0.72221(8) 0.6688(3) 0.0472(9) Uani 1 1 d . . . . .
C25 C 0.49214(8) 0.69898(7) 0.6647(3) 0.0446(9) Uani 1 1 d . . . . .
H25 H 0.484225 0.687793 0.719403 0.054 Uiso 1 1 calc R U . . .
C26 C 0.52566(12) 0.74857(9) 0.4134(4) 0.0654(13) Uani 1 1 d . . . . .
C27 C 0.54878(13) 0.76974(10) 0.4215(4) 0.0745(14) Uani 1 1 d . . . . .
C28 C 0.55779(16) 0.78529(11) 0.3347(5) 0.092(2) Uani 1 1 d . . . . .
H28 H 0.573548 0.799650 0.338554 0.110 Uiso 1 1 calc R U . . .
C29 C 0.54474(19) 0.78048(13) 0.2457(5) 0.108(2) Uani 1 1 d . . . . .
C30 C 0.52132(19) 0.75937(13) 0.2411(5) 0.106(2) Uani 1 1 d . . . . .
H30 H 0.511853 0.755975 0.180328 0.127 Uiso 1 1 calc R U . . .
C31 C 0.51172(14) 0.74334(11) 0.3236(4) 0.0794(16) Uani 1 1 d . . . . .
C32 C 0.56400(9) 0.77640(9) 0.5191(5) 0.0825(16) Uani 1 1 d D . . . .
H32 H 0.555655 0.762203 0.567381 0.099 Uiso 1 1 calc R U . . .
C33 C 0.56531(15) 0.79888(12) 0.5707(6) 0.100(2) Uani 1 1 d D . . . .
H33A H 0.574992 0.802632 0.633724 0.150 Uiso 1 1 calc R U . . .
H33B H 0.548649 0.795406 0.587242 0.150 Uiso 1 1 calc R U . . .
H33C H 0.573117 0.812994 0.524289 0.150 Uiso 1 1 calc R U . . .
C34 C 0.59015(11) 0.78130(16) 0.5014(9) 0.131(3) Uani 1 1 d D . . . .
H34A H 0.598364 0.783407 0.567371 0.197 Uiso 1 1 calc R U . . .
H34B H 0.599328 0.796280 0.460486 0.197 Uiso 1 1 calc R U . . .
H34C H 0.589500 0.767362 0.464846 0.197 Uiso 1 1 calc R U . . .
C35 C 0.5507(3) 0.7968(2) 0.1486(13) 0.127(6) Uani 0.721(16) 1 d D . P B 1
H35 H 0.538802 0.786382 0.094291 0.153 Uiso 0.721(16) 1 calc R U P B 1
C36 C 0.5757(4) 0.8033(4) 0.1129(16) 0.192(8) Uani 0.721(16) 1 d D . P B 1
H36A H 0.579333 0.812824 0.049534 0.287 Uiso 0.721(16) 1 d R U P B 1
H36B H 0.576341 0.788262 0.100088 0.287 Uiso 0.721(16) 1 d R U P B 1
H36C H 0.587782 0.813146 0.165274 0.287 Uiso 0.721(16) 1 d R U P B 1
C37 C 0.5475(4) 0.8186(3) 0.1632(12) 0.167(7) Uani 0.721(16) 1 d D . P B 1
H37A H 0.552150 0.828454 0.100504 0.251 Uiso 0.721(16) 1 d R U P B 1
H37B H 0.558027 0.828551 0.219664 0.251 Uiso 0.721(16) 1 d R U P B 1
H37C H 0.530284 0.813068 0.179580 0.251 Uiso 0.721(16) 1 d R U P B 1
C35D C 0.5619(8) 0.7978(6) 0.157(4) 0.127(6) Uani 0.279(16) 1 d D . P B 2
H35D H 0.550308 0.794945 0.099053 0.153 Uiso 0.279(16) 1 calc R U P B 2
C36D C 0.5797(12) 0.7906(9) 0.113(4) 0.192(8) Uani 0.279(16) 1 d D . P B 2
H36D H 0.579068 0.791425 0.037882 0.287 Uiso 0.279(16) 1 d R U P B 2
H36E H 0.575087 0.773869 0.133364 0.287 Uiso 0.279(16) 1 d R U P B 2
H36F H 0.596454 0.802065 0.136192 0.287 Uiso 0.279(16) 1 d R U P B 2
C37D C 0.5731(12) 0.8248(6) 0.180(3) 0.167(7) Uani 0.279(16) 1 d D . P B 2
H37D H 0.574564 0.833403 0.115347 0.251 Uiso 0.279(16) 1 d R U P B 2
H37E H 0.589365 0.831272 0.210736 0.251 Uiso 0.279(16) 1 d R U P B 2
H37F H 0.562303 0.827195 0.226619 0.251 Uiso 0.279(16) 1 d R U P B 2
C38 C 0.48605(16) 0.72149(13) 0.3136(5) 0.096(2) Uani 1 1 d D . . . .
H38D H 0.480136 0.718834 0.385998 0.115 Uiso 0.074(14) 1 calc R U P C 2
H38 H 0.484081 0.709571 0.368576 0.115 Uiso 0.926(14) 1 calc R U P C 1
C39 C 0.4812(2) 0.70802(17) 0.2124(6) 0.128(4) Uani 0.926(14) 1 d D . P C 1
H39A H 0.494114 0.703895 0.199081 0.193 Uiso 0.926(14) 1 d R U P C 1
H39B H 0.481112 0.718536 0.157297 0.193 Uiso 0.926(14) 1 d R U P C 1
H39C H 0.465220 0.692883 0.215420 0.193 Uiso 0.926(14) 1 d R U P C 1
C40 C 0.4669(2) 0.7293(3) 0.3337(10) 0.138(4) Uani 0.926(14) 1 d D . P C 1
H40A H 0.470137 0.743200 0.289298 0.208 Uiso 0.926(14) 1 d R U P C 1
H40B H 0.467911 0.734281 0.405448 0.208 Uiso 0.926(14) 1 d R U P C 1
H40C H 0.450457 0.715491 0.319564 0.208 Uiso 0.926(14) 1 d R U P C 1
C39D C 0.469(2) 0.6966(9) 0.266(9) 0.128(4) Uani 0.074(14) 1 d D . P C 2
H39D H 0.470394 0.695713 0.191182 0.193 Uiso 0.074(14) 1 d R U P C 2
H39E H 0.452323 0.692559 0.283561 0.193 Uiso 0.074(14) 1 d R U P C 2
H39F H 0.472807 0.684761 0.298296 0.193 Uiso 0.074(14) 1 d R U P C 2
C40D C 0.480(3) 0.7408(17) 0.277(12) 0.138(4) Uani 0.074(14) 1 d D . P C 2
H40D H 0.462416 0.732949 0.260721 0.208 Uiso 0.074(14) 1 calc R U P C 2
H40E H 0.483859 0.753019 0.331507 0.208 Uiso 0.074(14) 1 calc R U P C 2
H40F H 0.489685 0.749016 0.216218 0.208 Uiso 0.074(14) 1 calc R U P C 2
C41 C 0.48503(9) 0.72981(8) 0.7592(3) 0.0540(10) Uani 1 1 d . . . . .
C42 C 0.46331(10) 0.73066(9) 0.7493(5) 0.0673(12) Uani 1 1 d . . . . .
C43 C 0.45518(15) 0.73874(12) 0.8334(6) 0.0907(18) Uani 1 1 d . . . . .
H43 H 0.440426 0.739377 0.827755 0.109 Uiso 1 1 calc R U . . .
C44 C 0.4682(2) 0.74570(16) 0.9230(6) 0.111(3) Uani 1 1 d . . . . .
C45 C 0.48917(18) 0.74439(14) 0.9312(5) 0.096(2) Uani 1 1 d . . . . .
H45 H 0.498013 0.749025 0.993886 0.115 Uiso 1 1 calc R U . . .
C46 C 0.49805(13) 0.73649(10) 0.8509(4) 0.0689(13) Uani 1 1 d . . . . .
C47 C 0.44763(11) 0.72208(11) 0.6530(6) 0.0839(16) Uani 1 1 d D . . . .
H47D H 0.459569 0.725727 0.595921 0.101 Uiso 0.407(12) 1 calc R U P D 2
H47 H 0.454579 0.714696 0.605092 0.101 Uiso 0.593(12) 1 calc R U P D 1
C48 C 0.4482(3) 0.7438(3) 0.6023(14) 0.106(4) Uani 0.593(12) 1 d D . P D 1
H48A H 0.464895 0.757985 0.605254 0.127 Uiso 0.593(12) 1 calc R U P D 1
H48B H 0.436879 0.747841 0.637779 0.127 Uiso 0.593(12) 1 calc R U P D 1
H48C H 0.443107 0.739868 0.530656 0.127 Uiso 0.593(12) 1 calc R U P D 1
C49 C 0.4207(2) 0.7025(3) 0.6796(17) 0.134(5) Uani 0.593(12) 1 d D . P D 1
H49A H 0.410784 0.697386 0.616959 0.201 Uiso 0.593(12) 1 calc R U P D 1
H49B H 0.413879 0.709518 0.727557 0.201 Uiso 0.593(12) 1 calc R U P D 1
H49C H 0.420397 0.688165 0.711005 0.201 Uiso 0.593(12) 1 calc R U P D 1
C48D C 0.4343(5) 0.7359(4) 0.626(2) 0.106(4) Uani 0.407(12) 1 d D . P D 2
H48D H 0.446203 0.753425 0.618413 0.127 Uiso 0.407(12) 1 calc R U P D 2
H48E H 0.422518 0.733542 0.679937 0.127 Uiso 0.407(12) 1 calc R U P D 2
H48F H 0.425416 0.729523 0.560994 0.127 Uiso 0.407(12) 1 calc R U P D 2
C49D C 0.4305(4) 0.6943(2) 0.649(3) 0.134(5) Uani 0.407(12) 1 d D . P D 2
H49D H 0.418865 0.690262 0.592288 0.201 Uiso 0.407(12) 1 calc R U P D 2
H49E H 0.421328 0.688761 0.713552 0.201 Uiso 0.407(12) 1 calc R U P D 2
H49F H 0.440112 0.686172 0.638949 0.201 Uiso 0.407(12) 1 calc R U P D 2
C50 C 0.4610(3) 0.7562(2) 1.0139(8) 0.174(5) Uani 1 1 d D . . . .
H50D H 0.469715 0.752746 1.069666 0.209 Uiso 0.550(2) 1 calc R U P A 2
H50 H 0.460173 0.747201 1.078171 0.209 Uiso 0.450(2) 1 calc R U P A 1
C51 C 0.4361(4) 0.7536(8) 0.990(2) 0.225(10) Uani 0.450(2) 1 d D . P A 1
H51A H 0.430360 0.758590 1.050540 0.338 Uiso 0.450(2) 1 d R U P A 1
H51B H 0.424307 0.736334 0.974261 0.338 Uiso 0.450(2) 1 d R U P A 1
H51C H 0.437353 0.763935 0.931976 0.338 Uiso 0.450(2) 1 d R U P A 1
C52 C 0.4801(6) 0.7832(4) 1.023(9) 0.185(9) Uani 0.450(2) 1 d D . P A 1
H52A H 0.477858 0.789672 1.087907 0.277 Uiso 0.450(2) 1 d R U P A 1
H52B H 0.478234 0.792183 0.966024 0.277 Uiso 0.450(2) 1 d R U P A 1
H52C H 0.496628 0.785158 1.021348 0.277 Uiso 0.450(2) 1 d R U P A 1
C51D C 0.4351(3) 0.7405(5) 1.050(2) 0.225(10) Uani 0.550(2) 1 d D . P A 2
H51D H 0.431514 0.723432 1.055571 0.338 Uiso 0.550(2) 1 d R U P A 2
H51E H 0.423429 0.741253 1.002428 0.338 Uiso 0.550(2) 1 d R U P A 2
H51F H 0.433422 0.746299 1.117561 0.338 Uiso 0.550(2) 1 d R U P A 2
C52D C 0.4736(6) 0.7838(3) 1.023(7) 0.185(9) Uani 0.550(2) 1 d D . P A 2
H52D H 0.472972 0.788270 1.094137 0.277 Uiso 0.550(2) 1 d R U P A 2
H52E H 0.465317 0.790013 0.979013 0.277 Uiso 0.550(2) 1 d R U P A 2
H52F H 0.490827 0.790956 1.001570 0.277 Uiso 0.550(2) 1 d R U P A 2
C53 C 0.52176(13) 0.73627(11) 0.8624(4) 0.0774(15) Uani 1 1 d . . . . .
H53 H 0.521837 0.724690 0.810104 0.093 Uiso 1 1 calc R U . . .
C54 C 0.52482(19) 0.72728(16) 0.9686(5) 0.110(3) Uani 1 1 d . . . . .
H54A H 0.540865 0.728246 0.972283 0.165 Uiso 1 1 calc R U . . .
H54B H 0.511756 0.710210 0.978810 0.165 Uiso 1 1 calc R U . . .
H54C H 0.523765 0.737681 1.021895 0.165 Uiso 1 1 calc R U . . .
C55 C 0.54405(16) 0.76216(14) 0.8400(6) 0.101(2) Uani 1 1 d . . . . .
H55A H 0.559193 0.761263 0.839502 0.152 Uiso 1 1 calc R U . . .
H55B H 0.545175 0.773683 0.893120 0.152 Uiso 1 1 calc R U . . .
H55C H 0.541856 0.767866 0.773150 0.152 Uiso 1 1 calc R U . . .
C56 C 0.52524(8) 0.62501(7) 0.5687(3) 0.0425(8) Uani 1 1 d . . . . .
C57 C 0.52328(8) 0.60917(8) 0.4890(3) 0.0475(9) Uani 1 1 d . . . . .
H57 H 0.511964 0.606028 0.434994 0.057 Uiso 1 1 calc R U . . .
C58 C 0.53753(9) 0.59802(8) 0.4876(3) 0.0498(10) Uani 1 1 d . . . . .
C59 C 0.55446(8) 0.60324(8) 0.5660(3) 0.0498(9) Uani 1 1 d . . . . .
H59 H 0.564397 0.595765 0.565214 0.060 Uiso 1 1 calc R U . . .
C60 C 0.55717(8) 0.61926(8) 0.6458(3) 0.0489(9) Uani 1 1 d D . . . .
C61 C 0.54237(8) 0.62993(8) 0.6463(3) 0.0467(9) Uani 1 1 d . . . . .
H61 H 0.543940 0.640732 0.700358 0.056 Uiso 1 1 calc R U . . .
C62 C 0.53412(9) 0.58003(8) 0.4045(3) 0.0558(10) Uani 0.489(7) 1 d DG . P E 1
C63 C 0.5498(2) 0.58608(18) 0.3210(9) 0.063(2) Uani 0.489(7) 1 d DG . P E 1
C64 C 0.5460(4) 0.5683(3) 0.2486(9) 0.074(4) Uani 0.489(7) 1 d DG . P E 1
H64 H 0.556673 0.572423 0.191531 0.089 Uiso 0.489(7) 1 calc R U P E 1
C65 C 0.5264(5) 0.5444(2) 0.2597(13) 0.092(4) Uani 0.489(7) 1 d DG . P E 1
C66 C 0.5107(5) 0.53838(19) 0.3432(18) 0.088(3) Uani 0.489(7) 1 d DG . P E 1
H66 H 0.497378 0.522082 0.350865 0.106 Uiso 0.489(7) 1 calc R U P E 1
C67 C 0.5146(3) 0.55618(15) 0.4156(12) 0.066(2) Uani 0.489(7) 1 d DG . P E 1
C68 C 0.5698(2) 0.6124(2) 0.3050(16) 0.076(3) Uani 0.489(7) 1 d D . P E 1
H68 H 0.571516 0.621274 0.370696 0.091 Uiso 0.489(7) 1 calc R U P E 1
C69 C 0.5951(3) 0.6155(5) 0.281(3) 0.115(5) Uani 0.489(7) 1 d D . P E 1
H69A H 0.607501 0.632965 0.282263 0.172 Uiso 0.489(7) 1 calc R U P E 1
H69B H 0.594702 0.608646 0.213411 0.172 Uiso 0.489(7) 1 calc R U P E 1
H69C H 0.599126 0.606727 0.332784 0.172 Uiso 0.489(7) 1 calc R U P E 1
C70 C 0.5634(4) 0.6255(4) 0.2224(19) 0.118(3) Uani 0.489(7) 1 d D . P E 1
H70A H 0.576322 0.642764 0.218758 0.177 Uiso 0.489(7) 1 calc R U P E 1
H70B H 0.547681 0.624441 0.239253 0.177 Uiso 0.489(7) 1 calc R U P E 1
H70C H 0.561975 0.617559 0.156141 0.177 Uiso 0.489(7) 1 calc R U P E 1
C71 C 0.5195(3) 0.5270(3) 0.1690(9) 0.144(5) Uani 0.489(7) 1 d D . P E 1
H71 H 0.509504 0.510112 0.198575 0.173 Uiso 0.489(7) 1 calc R U P E 1
C72 C 0.5028(3) 0.5291(3) 0.0891(11) 0.135(5) Uani 0.489(7) 1 d D . P E 1
H72A H 0.485564 0.518240 0.108020 0.202 Uiso 0.489(7) 1 calc R U P E 1
H72B H 0.505942 0.524264 0.022011 0.202 Uiso 0.489(7) 1 calc R U P E 1
H72C H 0.506268 0.546124 0.086208 0.202 Uiso 0.489(7) 1 calc R U P E 1
C73 C 0.5410(3) 0.5270(5) 0.1144(16) 0.191(8) Uani 0.489(7) 1 d D . P E 1
H73A H 0.541702 0.532238 0.043366 0.229 Uiso 0.489(7) 1 calc R U P E 1
H73B H 0.538664 0.510322 0.115651 0.229 Uiso 0.489(7) 1 calc R U P E 1
H73C H 0.556368 0.538287 0.149303 0.229 Uiso 0.489(7) 1 calc R U P E 1
C74 C 0.50218(17) 0.54701(19) 0.5174(11) 0.0793(19) Uani 0.489(7) 1 d D . P E 1
H74 H 0.509760 0.560743 0.568150 0.095 Uiso 0.489(7) 1 calc R U P E 1
C75 C 0.4761(2) 0.5415(2) 0.4937(13) 0.100(3) Uani 0.489(7) 1 d D . P E 1
H75A H 0.466983 0.538920 0.557741 0.150 Uiso 0.489(7) 1 calc R U P E 1
H75B H 0.467688 0.526597 0.451594 0.150 Uiso 0.489(7) 1 calc R U P E 1
H75C H 0.476738 0.555350 0.456465 0.150 Uiso 0.489(7) 1 calc R U P E 1
C76 C 0.5010(3) 0.5241(2) 0.5640(13) 0.115(4) Uani 0.489(7) 1 d D . P E 1
H76A H 0.489540 0.518405 0.621916 0.172 Uiso 0.489(7) 1 calc R U P E 1
H76B H 0.517383 0.528126 0.587819 0.172 Uiso 0.489(7) 1 calc R U P E 1
H76C H 0.495283 0.511111 0.512246 0.172 Uiso 0.489(7) 1 calc R U P E 1
C62D C 0.53412(9) 0.58003(8) 0.4045(3) 0.0558(10) Uani 0.511(7) 1 d D . P E 2
C63D C 0.5479(3) 0.5897(2) 0.3156(10) 0.063(2) Uani 0.511(7) 1 d D . P E 2
C64D C 0.5446(4) 0.5736(3) 0.2358(10) 0.074(4) Uani 0.511(7) 1 d D . P E 2
H64D H 0.554702 0.579773 0.176778 0.089 Uiso 0.511(7) 1 calc R U P E 2
C65D C 0.5275(5) 0.5493(3) 0.2392(13) 0.092(4) Uani 0.511(7) 1 d D . P E 2
C66D C 0.5151(5) 0.5399(3) 0.3303(18) 0.088(3) Uani 0.511(7) 1 d D . P E 2
H66D H 0.504549 0.522648 0.336130 0.106 Uiso 0.511(7) 1 calc R U P E 2
C67D C 0.5175(4) 0.5548(2) 0.4143(14) 0.066(2) Uani 0.511(7) 1 d D . P E 2
C68D C 0.5677(2) 0.6164(3) 0.3038(15) 0.076(3) Uani 0.511(7) 1 d D . P E 2
H68D H 0.567954 0.625263 0.367791 0.091 Uiso 0.511(7) 1 calc R U P E 2
C69D C 0.5933(3) 0.6197(5) 0.289(3) 0.115(5) Uani 0.511(7) 1 d D . P E 2
H69D H 0.603751 0.634920 0.251198 0.172 Uiso 0.511(7) 1 d R U P E 2
H69E H 0.591689 0.605645 0.249770 0.172 Uiso 0.511(7) 1 d R U P E 2
H69F H 0.600772 0.620342 0.355488 0.172 Uiso 0.511(7) 1 d R U P E 2
C70D C 0.5621(4) 0.6285(4) 0.2144(17) 0.118(3) Uani 0.511(7) 1 d D . P E 2
H70D H 0.575304 0.645648 0.207332 0.177 Uiso 0.511(7) 1 d R U P E 2
H70E H 0.546484 0.628123 0.227047 0.177 Uiso 0.511(7) 1 d R U P E 2
H70F H 0.560781 0.619539 0.151305 0.177 Uiso 0.511(7) 1 d R U P E 2
C71D C 0.5278(3) 0.5339(2) 0.1506(10) 0.144(5) Uani 0.511(7) 1 d D . P E 2
H71D H 0.513679 0.531163 0.106277 0.173 Uiso 0.511(7) 1 calc R U P E 2
C72D C 0.5220(4) 0.5081(2) 0.1824(10) 0.135(5) Uani 0.511(7) 1 d D . P E 2
H72D H 0.526072 0.500919 0.124292 0.202 Uiso 0.511(7) 1 d R U P E 2
H72E H 0.504542 0.497656 0.199550 0.202 Uiso 0.511(7) 1 d R U P E 2
H72F H 0.532059 0.509120 0.241497 0.202 Uiso 0.511(7) 1 d R U P E 2
C73D C 0.5501(4) 0.5448(3) 0.0791(15) 0.191(8) Uani 0.511(7) 1 d D . P E 2
H73D H 0.548194 0.532388 0.029129 0.286 Uiso 0.511(7) 1 d R U P E 2
H73E H 0.565656 0.550894 0.115742 0.286 Uiso 0.511(7) 1 d R U P E 2
H73F H 0.549983 0.558540 0.043622 0.286 Uiso 0.511(7) 1 d R U P E 2
C74D C 0.4985(2) 0.5458(2) 0.5046(11) 0.0793(19) Uani 0.511(7) 1 d D . P E 2
H74D H 0.497431 0.560597 0.525200 0.095 Uiso 0.511(7) 1 calc R U P E 2
C75D C 0.47187(19) 0.5252(2) 0.4916(12) 0.100(3) Uani 0.511(7) 1 d D . P E 2
H75D H 0.463104 0.522463 0.556632 0.150 Uiso 0.511(7) 1 calc R U P E 2
H75E H 0.471572 0.510102 0.470673 0.150 Uiso 0.511(7) 1 calc R U P E 2
H75F H 0.463843 0.529933 0.439118 0.150 Uiso 0.511(7) 1 calc R U P E 2
C76D C 0.5097(3) 0.5400(3) 0.5970(10) 0.115(4) Uani 0.511(7) 1 d D . P E 2
H76D H 0.497032 0.531730 0.649493 0.172 Uiso 0.511(7) 1 calc R U P E 2
H76E H 0.523159 0.555339 0.624855 0.172 Uiso 0.511(7) 1 calc R U P E 2
H76F H 0.516021 0.529263 0.575709 0.172 Uiso 0.511(7) 1 calc R U P E 2
C77 C 0.5751(5) 0.6232(8) 0.7299(19) 0.0552(16) Uani 0.575(9) 1 d DG . P F 1
C78 C 0.5665(5) 0.6116(7) 0.824(2) 0.064(4) Uani 0.575(9) 1 d G . P F 1
C79 C 0.5830(8) 0.6150(8) 0.9014(19) 0.083(5) Uani 0.575(9) 1 d G . P F 1
H79 H 0.577189 0.607102 0.965521 0.099 Uiso 0.575(9) 1 calc R U P F 1
C80 C 0.6081(7) 0.6301(9) 0.885(2) 0.097(2) Uani 0.575(9) 1 d G . P F 1
C81 C 0.6167(4) 0.6417(8) 0.791(3) 0.093(5) Uani 0.575(9) 1 d G . P F 1
H81 H 0.633855 0.651954 0.780464 0.112 Uiso 0.575(9) 1 calc R U P F 1
C82 C 0.6002(6) 0.6382(7) 0.7138(19) 0.072(5) Uani 0.575(9) 1 d G . P F 1
C83 C 0.5399(9) 0.5907(7) 0.8401(19) 0.086(3) Uani 0.575(9) 1 d D . P F 1
H83 H 0.529809 0.592694 0.785812 0.103 Uiso 0.575(9) 1 calc R U P F 1
C84 C 0.5289(5) 0.5919(5) 0.9417(16) 0.120(7) Uani 0.575(9) 1 d D . P F 1
H84A H 0.511539 0.578958 0.944275 0.180 Uiso 0.575(9) 1 calc R U P F 1
H84B H 0.530048 0.608003 0.948782 0.180 Uiso 0.575(9) 1 calc R U P F 1
H84C H 0.537852 0.589539 0.997662 0.180 Uiso 0.575(9) 1 calc R U P F 1
C85 C 0.5369(11) 0.5652(6) 0.824(4) 0.148(7) Uani 0.575(9) 1 d D . P F 1
H85A H 0.519786 0.552592 0.836532 0.222 Uiso 0.575(9) 1 calc R U P F 1
H85B H 0.547681 0.562926 0.871429 0.222 Uiso 0.575(9) 1 calc R U P F 1
H85C H 0.541387 0.563807 0.753435 0.222 Uiso 0.575(9) 1 calc R U P F 1
C86 C 0.6251(4) 0.6287(4) 0.9722(18) 0.125(4) Uani 0.575(9) 1 d . U P F 1
H86 H 0.640142 0.640979 0.934391 0.150 Uiso 0.575(9) 1 calc R U P F 1
C87 C 0.6288(5) 0.6481(4) 1.0497(15) 0.127(6) Uani 0.575(9) 1 d . U P F 1
H87A H 0.615721 0.640941 1.101009 0.191 Uiso 0.575(9) 1 calc R U P F 1
H87B H 0.628375 0.661732 1.015068 0.191 Uiso 0.575(9) 1 calc R U P F 1
H87C H 0.644802 0.654268 1.083209 0.191 Uiso 0.575(9) 1 calc R U P F 1
C88 C 0.6321(4) 0.6090(4) 0.9550(17) 0.151(5) Uani 0.575(9) 1 d . U P F 1
H88A H 0.648104 0.614137 0.986760 0.181 Uiso 0.575(9) 1 calc R U P F 1
H88B H 0.633126 0.606646 0.881399 0.181 Uiso 0.575(9) 1 calc R U P F 1
H88C H 0.619621 0.593496 0.985719 0.227 Uiso 0.575(9) 1 calc R U P F 1
C89 C 0.6108(3) 0.6504(2) 0.6086(12) 0.084(3) Uani 0.575(9) 1 d D . P F 1
H89 H 0.596827 0.649582 0.568421 0.100 Uiso 0.575(9) 1 calc R U P F 1
C90 C 0.6302(3) 0.6775(3) 0.6181(16) 0.111(4) Uani 0.575(9) 1 d D . P F 1
H90A H 0.632600 0.685511 0.551526 0.167 Uiso 0.575(9) 1 calc R U P F 1
H90B H 0.645750 0.678907 0.640877 0.167 Uiso 0.575(9) 1 calc R U P F 1
H90C H 0.624792 0.685394 0.668132 0.167 Uiso 0.575(9) 1 calc R U P F 1
C91 C 0.6203(3) 0.6359(3) 0.5483(13) 0.111(4) Uani 0.575(9) 1 d D . P F 1
H91A H 0.634612 0.637007 0.583470 0.167 Uiso 0.575(9) 1 calc R U P F 1
H91B H 0.625094 0.642834 0.479405 0.167 Uiso 0.575(9) 1 calc R U P F 1
H91C H 0.607337 0.618637 0.543541 0.167 Uiso 0.575(9) 1 calc R U P F 1
C77D C 0.5748(7) 0.6240(10) 0.732(3) 0.0552(16) Uani 0.425(9) 1 d DG . P F 2
C78D C 0.5665(7) 0.6086(9) 0.817(3) 0.064(4) Uani 0.425(9) 1 d G . P F 2
C79D C 0.5829(11) 0.6112(10) 0.894(3) 0.083(5) Uani 0.425(9) 1 d G . P F 2
H79D H 0.577274 0.600632 0.951783 0.099 Uiso 0.425(9) 1 calc R U P F 2
C80D C 0.6075(9) 0.6293(12) 0.886(4) 0.097(2) Uani 0.425(9) 1 d G . P F 2
C81D C 0.6157(6) 0.6447(10) 0.802(4) 0.093(5) Uani 0.425(9) 1 d G . P F 2
H81D H 0.632568 0.657064 0.796589 0.112 Uiso 0.425(9) 1 calc R U P F 2
C82D C 0.5994(8) 0.6421(9) 0.725(3) 0.072(5) Uani 0.425(9) 1 d G . P F 2
C83D C 0.5390(12) 0.5940(9) 0.837(3) 0.086(3) Uani 0.425(9) 1 d D . P F 2
H83D H 0.530736 0.594557 0.772576 0.103 Uiso 0.425(9) 1 calc R U P F 2
C84D C 0.5295(8) 0.6036(7) 0.921(3) 0.120(7) Uani 0.425(9) 1 d D . P F 2
H84D H 0.511503 0.593997 0.922928 0.180 Uiso 0.425(9) 1 calc R U P F 2
H84E H 0.534821 0.620918 0.908722 0.180 Uiso 0.425(9) 1 calc R U P F 2
H84F H 0.536039 0.602027 0.987366 0.180 Uiso 0.425(9) 1 calc R U P F 2
C85D C 0.5321(16) 0.5673(8) 0.853(6) 0.148(7) Uani 0.425(9) 1 d D . P F 2
H85D H 0.515227 0.556541 0.829503 0.222 Uiso 0.425(9) 1 calc R U P F 2
H85E H 0.533195 0.564442 0.926299 0.222 Uiso 0.425(9) 1 calc R U P F 2
H85F H 0.543380 0.563867 0.814735 0.222 Uiso 0.425(9) 1 calc R U P F 2
C86D C 0.6252(5) 0.6368(5) 0.981(3) 0.125(4) Uani 0.425(9) 1 d D . P F 2
H86D H 0.617011 0.622764 1.029507 0.150 Uiso 0.425(9) 1 calc R U P F 2
C87D C 0.6285(6) 0.6591(5) 1.040(2) 0.127(6) Uani 0.425(9) 1 d D . P F 2
H87D H 0.636125 0.659860 1.105827 0.191 Uiso 0.425(9) 1 calc R U P F 2
H87E H 0.612422 0.657748 1.050388 0.191 Uiso 0.425(9) 1 calc R U P F 2
H87F H 0.639069 0.674049 1.000464 0.191 Uiso 0.425(9) 1 calc R U P F 2
C88D C 0.6492(4) 0.6381(6) 0.952(2) 0.151(5) Uani 0.425(9) 1 d D . P F 2
H88D H 0.658280 0.638973 1.014143 0.227 Uiso 0.425(9) 1 calc R U P F 2
H88E H 0.659102 0.652839 0.910246 0.227 Uiso 0.425(9) 1 calc R U P F 2
H88F H 0.645772 0.623459 0.912668 0.227 Uiso 0.425(9) 1 calc R U P F 2
C89D C 0.6095(4) 0.6595(3) 0.6341(15) 0.084(3) Uani 0.425(9) 1 d D . P F 2
H89D H 0.595459 0.661498 0.610725 0.100 Uiso 0.425(9) 1 calc R U P F 2
C90D C 0.6298(5) 0.6856(4) 0.660(2) 0.111(4) Uani 0.425(9) 1 d D . P F 2
H90D H 0.626322 0.697482 0.627469 0.167 Uiso 0.425(9) 1 calc R U P F 2
H90E H 0.645662 0.688020 0.635669 0.167 Uiso 0.425(9) 1 calc R U P F 2
H90F H 0.630592 0.687871 0.734635 0.167 Uiso 0.425(9) 1 calc R U P F 2
C91D C 0.6164(4) 0.6496(4) 0.5402(17) 0.111(4) Uani 0.425(9) 1 d D . P F 2
H91D H 0.620161 0.661036 0.482924 0.167 Uiso 0.425(9) 1 calc R U P F 2
H91E H 0.602538 0.633484 0.521755 0.167 Uiso 0.425(9) 1 calc R U P F 2
H91F H 0.630790 0.648082 0.555923 0.167 Uiso 0.425(9) 1 calc R U P F 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
S1 P2 2.104(7) . ?
S1 P1 2.147(7) . ?
S2 P2 2.094(5) . ?
S2 P1 2.116(5) . ?
S3 P2 1.914(7) . ?
P1 N1 1.679(13) . ?
P2 C1 1.805(8) . ?
N1 C14 1.396(14) . ?
N1 C7 1.608(13) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 O4 1.383(15) . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
O4 C4O 1.506(10) . ?
C4O H4OA 0.9801 . ?
C4O H4OB 0.9800 . ?
C4O H4OC 0.9800 . ?
C7 C8 1.165(15) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
S1D P2D 2.098(5) . ?
S1D P1D 2.169(5) . ?
S2D P2D 2.118(5) . ?
S2D P1D 2.147(4) . ?
S3D P2D 1.866(8) . ?
P1D N1D 1.671(11) . ?
P2D C1D 1.860(12) . ?
N1D C7D 1.437(15) . ?
N1D C14 1.505(12) . ?
C1D C2D 1.3900 . ?
C1D C6D 1.3900 . ?
C2D C3D 1.3900 . ?
C2D H2D 0.9500 . ?
C3D C4D 1.3900 . ?
C3D H3D 0.9500 . ?
C4D O4D 1.292(19) . ?
C4D C5D 1.3900 . ?
C5D C6D 1.3900 . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
O4D C4OD 1.504(10) . ?
C4OD H4OD 0.9800 . ?
C4OD H4OE 0.9799 . ?
C4OD H4OF 0.9800 . ?
C7D C8D 1.577(14) . ?
C7D H7DA 0.9900 . ?
C7D H7DB 0.9900 . ?
C8D C9D 1.3900 . ?
C8D C13D 1.3900 . ?
C9D C10D 1.3900 . ?
C9D H9D 0.9500 . ?
C10D C11D 1.3900 . ?
C10D H10D 0.9500 . ?
C11D C12D 1.3900 . ?
C11D H11D 0.9500 . ?
C12D C13D 1.3900 . ?
C12D H12D 0.9500 . ?
C13D H13D 0.9500 . ?
C14 C15 1.395(6) . ?
C14 C19 1.411(5) . ?
C15 C16 1.380(7) . ?
C15 C20 1.498(6) . ?
C16 C17 1.378(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(6) . ?
C18 H18 0.9500 . ?
C19 C56 1.475(6) . ?
C20 C25 1.389(6) . ?
C20 C21 1.391(6) . ?
C21 C22 1.381(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(6) . ?
C22 C26 1.515(6) . ?
C23 C24 1.389(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(6) . ?
C24 C41 1.504(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.399(9) . ?
C26 C31 1.402(9) . ?
C27 C28 1.417(8) . ?
C27 C32 1.523(9) . ?
C28 C29 1.367(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.405(13) . ?
C29 C35 1.555(17) . ?
C29 C35D 1.59(4) . ?
C30 C31 1.390(8) . ?
C30 H30 0.9500 . ?
C31 C38 1.512(11) . ?
C31 C40D 2.01(11) . ?
C32 C33 1.529(3) . ?
C32 C34 1.529(3) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.487(13) . ?
C35 C37 1.489(12) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9801 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9801 . ?
C35D C37D 1.502(15) . ?
C35D C36D 1.512(15) . ?
C35D H35D 1.0000 . ?
C36D H36D 0.9800 . ?
C36D H36E 0.9799 . ?
C36D H36F 0.9800 . ?
C37D H37D 0.9802 . ?
C37D H37E 0.9799 . ?
C37D H37F 0.9802 . ?
C38 C39 1.517(9) . ?
C38 C40D 1.520(15) . ?
C38 C39D 1.521(15) . ?
C38 C40 1.531(10) . ?
C38 H38D 1.0000 . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9801 . ?
C40 H40B 0.9801 . ?
C40 H40C 0.9799 . ?
C39D H39D 0.9800 . ?
C39D H39E 0.9799 . ?
C39D H39F 0.9801 . ?
C40D H40D 0.9800 . ?
C40D H40E 0.9800 . ?
C40D H40F 0.9800 . ?
C41 C46 1.393(8) . ?
C41 C42 1.397(8) . ?
C42 C43 1.409(8) . ?
C42 C47 1.521(9) . ?
C43 C44 1.369(13) . ?
C43 H43 0.9500 . ?
C44 C45 1.365(13) . ?
C44 C50 1.533(10) . ?
C45 C46 1.392(8) . ?
C45 H45 0.9500 . ?
C46 C53 1.503(9) . ?
C47 C48 1.504(11) . ?
C47 C48D 1.520(12) . ?
C47 C49D 1.523(12) . ?
C47 C49 1.554(11) . ?
C47 H47D 1.0000 . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C48D H48D 0.9800 . ?
C48D H48E 0.9800 . ?
C48D H48F 0.9800 . ?
C49D H49D 0.9800 . ?
C49D H49E 0.9800 . ?
C49D H49F 0.9800 . ?
C50 C51D 1.496(8) . ?
C50 C52D 1.506(8) . ?
C50 C52 1.515(9) . ?
C50 C51 1.520(8) . ?
C50 H50D 1.0000 . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9799 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9802 . ?
C51D H51D 0.9801 . ?
C51D H51E 0.9800 . ?
C51D H51F 0.9800 . ?
C52D H52D 0.9800 . ?
C52D H52E 0.9801 . ?
C52D H52F 0.9800 . ?
C53 C54 1.546(8) . ?
C53 C55 1.553(10) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C61 1.397(6) . ?
C56 C57 1.403(6) . ?
C57 C58 1.384(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.393(6) . ?
C58 C62D 1.504(5) . ?
C58 C62 1.504(5) . ?
C59 C60 1.399(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.391(6) . ?
C60 C77D 1.502(13) . ?
C60 C77 1.503(10) . ?
C61 H61 0.9500 . ?
C62 C63 1.3900 . ?
C62 C67 1.3900 . ?
C63 C64 1.3900 . ?
C63 C68 1.509(9) . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 C71 1.523(9) . ?
C66 C67 1.3900 . ?
C66 H66 0.9500 . ?
C67 C74 1.504(9) . ?
C68 C70 1.529(3) . ?
C68 C69 1.529(4) . ?
C68 H68 1.0000 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C73 1.529(3) . ?
C71 C72 1.529(3) . ?
C71 H71 1.0000 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C76 1.529(3) . ?
C74 C75 1.529(3) . ?
C74 H74 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C62D C63D 1.395(11) . ?
C62D C67D 1.400(12) . ?
C63D C64D 1.397(12) . ?
C63D C68D 1.513(9) . ?
C64D C65D 1.355(14) . ?
C64D H64D 0.9500 . ?
C65D C66D 1.382(14) . ?
C65D C71D 1.519(9) . ?
C66D C67D 1.401(12) . ?
C66D H66D 0.9500 . ?
C67D C74D 1.569(18) . ?
C68D C70D 1.529(3) . ?
C68D C69D 1.529(3) . ?
C68D H68D 1.0000 . ?
C69D H69D 0.9800 . ?
C69D H69E 0.9800 . ?
C69D H69F 0.9800 . ?
C70D H70D 0.9800 . ?
C70D H70E 0.9801 . ?
C70D H70F 0.9800 . ?
C71D C72D 1.529(3) . ?
C71D C73D 1.529(3) . ?
C71D H71D 1.0000 . ?
C72D H72D 0.9800 . ?
C72D H72E 0.9800 . ?
C72D H72F 0.9800 . ?
C73D H73D 0.9800 . ?
C73D H73E 0.9799 . ?
C73D H73F 0.9800 . ?
C74D C76D 1.529(3) . ?
C74D C75D 1.529(3) . ?
C74D H74D 1.0000 . ?
C75D H75D 0.9800 . ?
C75D H75E 0.9800 . ?
C75D H75F 0.9800 . ?
C76D H76D 0.9800 . ?
C76D H76E 0.9800 . ?
C76D H76F 0.9800 . ?
C77 C78 1.3900 . ?
C77 C82 1.3900 . ?
C78 C79 1.3900 . ?
C78 C83 1.54(6) . ?
C79 C80 1.3900 . ?
C79 H79 0.9500 . ?
C80 C81 1.3900 . ?
C80 C86 1.59(3) . ?
C81 C82 1.3900 . ?
C81 H81 0.9500 . ?
C82 C89 1.55(3) . ?
C83 C84 1.519(12) . ?
C83 C85 1.529(13) . ?
C83 H83 1.0000 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C87 1.509(15) . ?
C86 C88 1.526(16) . ?
C86 H86 1.0000 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.524(12) . ?
C89 C91 1.534(12) . ?
C89 H89 1.0000 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C77D C78D 1.3900 . ?
C77D C82D 1.3900 . ?
C78D C79D 1.3900 . ?
C78D C83D 1.52(8) . ?
C79D C80D 1.3900(11) . ?
C79D H79D 0.9500 . ?
C80D C81D 1.3900 . ?
C80D C86D 1.56(4) . ?
C81D C82D 1.3900 . ?
C81D H81D 0.9500 . ?
C82D C89D 1.52(4) . ?
C83D C84D 1.514(14) . ?
C83D C85D 1.521(14) . ?
C83D H83D 1.0000 . ?
C84D H84D 0.9800 . ?
C84D H84E 0.9800 . ?
C84D H84F 0.9800 . ?
C85D H85D 0.9800 . ?
C85D H85E 0.9800 . ?
C85D H85F 0.9800 . ?
C86D C87D 1.516(14) . ?
C86D C88D 1.517(14) . ?
C86D H86D 1.0000 . ?
C87D H87D 0.9800 . ?
C87D H87E 0.9800 . ?
C87D H87F 0.9800 . ?
C88D H88D 0.9800 . ?
C88D H88E 0.9800 . ?
C88D H88F 0.9800 . ?
C89D C90D 1.529(13) . ?
C89D C91D 1.530(13) . ?
C89D H89D 1.0000 . ?
C90D H90D 0.9800 . ?
C90D H90E 0.9800 . ?
C90D H90F 0.9800 . ?
C91D H91D 0.9800 . ?
C91D H91E 0.9800 . ?
C91D H91F 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
P2 S1 P1 86.6(2) . . ?
P2 S2 P1 87.6(2) . . ?
N1 P1 S2 109.4(5) . . ?
N1 P1 S1 108.3(6) . . ?
S2 P1 S1 92.0(2) . . ?
C1 P2 S3 116.0(4) . . ?
C1 P2 S2 107.5(4) . . ?
S3 P2 S2 115.6(3) . . ?
C1 P2 S1 104.6(4) . . ?
S3 P2 S1 116.6(3) . . ?
S2 P2 S1 93.8(2) . . ?
C14 N1 C7 114.5(9) . . ?
C14 N1 P1 117.5(8) . . ?
C7 N1 P1 128.0(10) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 P2 119.3(6) . . ?
C6 C1 P2 120.7(6) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
O4 C4 C3 123.9(10) . . ?
O4 C4 C5 116.1(10) . . ?
C3 C4 C5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C4 O4 C4O 113.5(16) . . ?
O4 C4O H4OA 109.6 . . ?
O4 C4O H4OB 109.7 . . ?
H4OA C4O H4OB 109.5 . . ?
O4 C4O H4OC 109.0 . . ?
H4OA C4O H4OC 109.5 . . ?
H4OB C4O H4OC 109.5 . . ?
C8 C7 N1 122.7(10) . . ?
C8 C7 H7A 106.7 . . ?
N1 C7 H7A 106.7 . . ?
C8 C7 H7B 106.7 . . ?
N1 C7 H7B 106.7 . . ?
H7A C7 H7B 106.6 . . ?
C7 C8 C9 122.6(10) . . ?
C7 C8 C13 117.4(10) . . ?
C9 C8 C13 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
P2D S1D P1D 87.1(2) . . ?
P2D S2D P1D 87.17(16) . . ?
N1D P1D S2D 105.4(5) . . ?
N1D P1D S1D 106.3(5) . . ?
S2D P1D S1D 91.43(17) . . ?
C1D P2D S3D 113.1(5) . . ?
C1D P2D S1D 104.7(5) . . ?
S3D P2D S1D 118.4(4) . . ?
C1D P2D S2D 109.2(5) . . ?
S3D P2D S2D 115.3(4) . . ?
S1D P2D S2D 94.24(18) . . ?
C7D N1D C14 120.2(9) . . ?
C7D N1D P1D 126.4(9) . . ?
C14 N1D P1D 113.1(8) . . ?
C2D C1D C6D 120.0 . . ?
C2D C1D P2D 123.3(8) . . ?
C6D C1D P2D 116.7(7) . . ?
C1D C2D C3D 120.0 . . ?
C1D C2D H2D 120.0 . . ?
C3D C2D H2D 120.0 . . ?
C2D C3D C4D 120.0 . . ?
C2D C3D H3D 120.0 . . ?
C4D C3D H3D 120.0 . . ?
O4D C4D C5D 114.8(15) . . ?
O4D C4D C3D 124.8(15) . . ?
C5D C4D C3D 120.0 . . ?
C4D C5D C6D 120.0 . . ?
C4D C5D H5D 120.0 . . ?
C6D C5D H5D 120.0 . . ?
C5D C6D C1D 120.0 . . ?
C5D C6D H6D 120.0 . . ?
C1D C6D H6D 120.0 . . ?
C4D O4D C4OD 138(3) . . ?
O4D C4OD H4OD 109.3 . . ?
O4D C4OD H4OE 102.5 . . ?
H4OD C4OD H4OE 109.5 . . ?
O4D C4OD H4OF 116.4 . . ?
H4OD C4OD H4OF 109.5 . . ?
H4OE C4OD H4OF 109.5 . . ?
N1D C7D C8D 111.4(9) . . ?
N1D C7D H7DA 109.4 . . ?
C8D C7D H7DA 109.4 . . ?
N1D C7D H7DB 109.4 . . ?
C8D C7D H7DB 109.4 . . ?
H7DA C7D H7DB 108.0 . . ?
C9D C8D C13D 120.0 . . ?
C9D C8D C7D 124.7(7) . . ?
C13D C8D C7D 115.3(7) . . ?
C10D C9D C8D 120.0 . . ?
C10D C9D H9D 120.0 . . ?
C8D C9D H9D 120.0 . . ?
C9D C10D C11D 120.0 . . ?
C9D C10D H10D 120.0 . . ?
C11D C10D H10D 120.0 . . ?
C12D C11D C10D 120.0 . . ?
C12D C11D H11D 120.0 . . ?
C10D C11D H11D 120.0 . . ?
C11D C12D C13D 120.0 . . ?
C11D C12D H12D 120.0 . . ?
C13D C12D H12D 120.0 . . ?
C12D C13D C8D 120.0 . . ?
C12D C13D H13D 120.0 . . ?
C8D C13D H13D 120.0 . . ?
C15 C14 N1 119.8(7) . . ?
C15 C14 C19 121.3(4) . . ?
N1 C14 C19 117.1(7) . . ?
C15 C14 N1D 119.5(6) . . ?
C19 C14 N1D 118.6(6) . . ?
C16 C15 C14 118.7(4) . . ?
C16 C15 C20 116.7(4) . . ?
C14 C15 C20 124.6(4) . . ?
C17 C16 C15 121.2(4) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C18 C17 C16 119.6(5) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 121.9(4) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C14 117.2(4) . . ?
C18 C19 C56 117.4(4) . . ?
C14 C19 C56 125.4(4) . . ?
C25 C20 C21 118.7(4) . . ?
C25 C20 C15 118.5(4) . . ?
C21 C20 C15 122.5(4) . . ?
C22 C21 C20 121.1(4) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 119.0(4) . . ?
C21 C22 C26 120.9(4) . . ?
C23 C22 C26 120.0(4) . . ?
C24 C23 C22 121.3(4) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 118.4(4) . . ?
C23 C24 C41 121.0(4) . . ?
C25 C24 C41 120.7(4) . . ?
C20 C25 C24 121.4(4) . . ?
C20 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C27 C26 C31 121.1(5) . . ?
C27 C26 C22 120.1(5) . . ?
C31 C26 C22 118.8(5) . . ?
C26 C27 C28 117.5(6) . . ?
C26 C27 C32 122.4(4) . . ?
C28 C27 C32 120.2(6) . . ?
C29 C28 C27 122.7(7) . . ?
C29 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C28 C29 C30 118.3(6) . . ?
C28 C29 C35 129.0(9) . . ?
C30 C29 C35 112.3(10) . . ?
C28 C29 C35D 110(2) . . ?
C30 C29 C35D 130.2(19) . . ?
C31 C30 C29 121.3(8) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C31 C26 119.1(7) . . ?
C30 C31 C38 118.0(6) . . ?
C26 C31 C38 122.8(5) . . ?
C30 C31 C40D 83(5) . . ?
C26 C31 C40D 138(5) . . ?
C38 C31 C40D 49(3) . . ?
C27 C32 C33 111.1(5) . . ?
C27 C32 C34 113.0(6) . . ?
C33 C32 C34 108.9(4) . . ?
C27 C32 H32 107.9 . . ?
C33 C32 H32 107.9 . . ?
C34 C32 H32 107.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C37 113.3(13) . . ?
C36 C35 C29 108.0(12) . . ?
C37 C35 C29 113.8(11) . . ?
C36 C35 H35 107.1 . . ?
C37 C35 H35 107.1 . . ?
C29 C35 H35 107.1 . . ?
C35 C36 H36A 109.1 . . ?
C35 C36 H36B 109.8 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.9 . . ?
C35 C37 H37B 109.0 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C37D C35D C36D 115(2) . . ?
C37D C35D C29 113(3) . . ?
C36D C35D C29 115(3) . . ?
C37D C35D H35D 104.0 . . ?
C36D C35D H35D 104.0 . . ?
C29 C35D H35D 104.0 . . ?
C35D C36D H36D 107.9 . . ?
C35D C36D H36E 110.4 . . ?
H36D C36D H36E 109.5 . . ?
C35D C36D H36F 110.0 . . ?
H36D C36D H36F 109.5 . . ?
H36E C36D H36F 109.5 . . ?
C35D C37D H37D 108.2 . . ?
C35D C37D H37E 110.7 . . ?
H37D C37D H37E 109.5 . . ?
C35D C37D H37F 109.5 . . ?
H37D C37D H37F 109.4 . . ?
H37E C37D H37F 109.5 . . ?
C31 C38 C39 113.9(7) . . ?
C31 C38 C40D 83(6) . . ?
C31 C38 C39D 148(6) . . ?
C40D C38 C39D 112(2) . . ?
C31 C38 C40 110.2(7) . . ?
C39 C38 C40 111.1(8) . . ?
C31 C38 H38D 102.0 . . ?
C40D C38 H38D 102.0 . . ?
C39D C38 H38D 102.0 . . ?
C31 C38 H38 107.1 . . ?
C39 C38 H38 107.1 . . ?
C40 C38 H38 107.1 . . ?
C38 C39 H39A 110.0 . . ?
C38 C39 H39B 109.4 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.1 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.7 . . ?
C38 C40 H40B 109.3 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.4 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C39D H39D 115.5 . . ?
C38 C39D H39E 106.0 . . ?
H39D C39D H39E 109.5 . . ?
C38 C39D H39F 106.8 . . ?
H39D C39D H39F 109.5 . . ?
H39E C39D H39F 109.5 . . ?
C38 C40D C31 48(3) . . ?
C38 C40D H40D 109.5 . . ?
C31 C40D H40D 157.7 . . ?
C38 C40D H40E 109.5 . . ?
C31 C40D H40E 82.6 . . ?
H40D C40D H40E 109.5 . . ?
C38 C40D H40F 109.5 . . ?
C31 C40D H40F 82.6 . . ?
H40D C40D H40F 109.5 . . ?
H40E C40D H40F 109.5 . . ?
C46 C41 C42 120.4(5) . . ?
C46 C41 C24 120.4(5) . . ?
C42 C41 C24 119.2(5) . . ?
C41 C42 C43 118.6(6) . . ?
C41 C42 C47 122.3(5) . . ?
C43 C42 C47 119.1(6) . . ?
C44 C43 C42 121.1(7) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C45 C44 C43 119.2(6) . . ?
C45 C44 C50 117.8(9) . . ?
C43 C44 C50 122.9(9) . . ?
C44 C45 C46 122.2(7) . . ?
C44 C45 H45 118.9 . . ?
C46 C45 H45 118.9 . . ?
C45 C46 C41 118.5(6) . . ?
C45 C46 C53 120.2(6) . . ?
C41 C46 C53 121.3(5) . . ?
C48 C47 C42 109.1(8) . . ?
C48D C47 C42 115.9(12) . . ?
C48D C47 C49D 111.5(13) . . ?
C42 C47 C49D 113.3(13) . . ?
C48 C47 C49 109.8(10) . . ?
C42 C47 C49 110.6(10) . . ?
C48D C47 H47D 105.0 . . ?
C42 C47 H47D 105.0 . . ?
C49D C47 H47D 105.0 . . ?
C48 C47 H47 109.1 . . ?
C42 C47 H47 109.1 . . ?
C49 C47 H47 109.1 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C48D H48D 109.5 . . ?
C47 C48D H48E 109.5 . . ?
H48D C48D H48E 109.5 . . ?
C47 C48D H48F 109.5 . . ?
H48D C48D H48F 109.5 . . ?
H48E C48D H48F 109.5 . . ?
C47 C49D H49D 109.5 . . ?
C47 C49D H49E 109.5 . . ?
H49D C49D H49E 109.5 . . ?
C47 C49D H49F 109.5 . . ?
H49D C49D H49F 109.5 . . ?
H49E C49D H49F 109.5 . . ?
C51D C50 C52D 120.6(17) . . ?
C52 C50 C51 109.7(19) . . ?
C51D C50 C44 114.8(11) . . ?
C52D C50 C44 117(3) . . ?
C52 C50 C44 108(3) . . ?
C51 C50 C44 107.8(14) . . ?
C51D C50 H50D 99.2 . . ?
C52D C50 H50D 99.2 . . ?
C44 C50 H50D 99.2 . . ?
C52 C50 H50 110.5 . . ?
C51 C50 H50 110.5 . . ?
C44 C50 H50 110.5 . . ?
C50 C51 H51A 108.9 . . ?
C50 C51 H51B 109.2 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 110.3 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.6 . . ?
C50 C52 H52B 109.0 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.8 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C51D H51D 108.8 . . ?
C50 C51D H51E 110.9 . . ?
H51D C51D H51E 109.5 . . ?
C50 C51D H51F 108.7 . . ?
H51D C51D H51F 109.5 . . ?
H51E C51D H51F 109.5 . . ?
C50 C52D H52D 109.4 . . ?
C50 C52D H52E 109.5 . . ?
H52D C52D H52E 109.5 . . ?
C50 C52D H52F 109.5 . . ?
H52D C52D H52F 109.5 . . ?
H52E C52D H52F 109.5 . . ?
C46 C53 C54 113.4(6) . . ?
C46 C53 C55 110.5(5) . . ?
C54 C53 C55 109.9(6) . . ?
C46 C53 H53 107.6 . . ?
C54 C53 H53 107.6 . . ?
C55 C53 H53 107.6 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C61 C56 C57 118.7(4) . . ?
C61 C56 C19 122.9(4) . . ?
C57 C56 C19 118.2(4) . . ?
C58 C57 C56 121.3(4) . . ?
C58 C57 H57 119.4 . . ?
C56 C57 H57 119.4 . . ?
C57 C58 C59 118.8(4) . . ?
C57 C58 C62D 120.3(4) . . ?
C59 C58 C62D 120.9(4) . . ?
C57 C58 C62 120.3(4) . . ?
C59 C58 C62 120.9(4) . . ?
C58 C59 C60 121.4(4) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 H59 119.3 . . ?
C61 C60 C59 118.7(4) . . ?
C61 C60 C77D 120(2) . . ?
C59 C60 C77D 121(2) . . ?
C61 C60 C77 122.9(17) . . ?
C59 C60 C77 118.4(17) . . ?
C60 C61 C56 121.1(4) . . ?
C60 C61 H61 119.5 . . ?
C56 C61 H61 119.5 . . ?
C63 C62 C67 120.0 . . ?
C63 C62 C58 123.2(5) . . ?
C67 C62 C58 116.8(5) . . ?
C64 C63 C62 120.0 . . ?
C64 C63 C68 120.1(10) . . ?
C62 C63 C68 119.8(10) . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 C71 120.4(12) . . ?
C64 C65 C71 118.3(12) . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C67 C62 120.0 . . ?
C66 C67 C74 116.5(7) . . ?
C62 C67 C74 121.0(8) . . ?
C63 C68 C70 112.7(14) . . ?
C63 C68 C69 114.2(14) . . ?
C70 C68 C69 108.9(4) . . ?
C63 C68 H68 106.9 . . ?
C70 C68 H68 106.9 . . ?
C69 C68 H68 106.9 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C65 C71 C73 115.4(15) . . ?
C65 C71 C72 115.6(16) . . ?
C73 C71 C72 108.9(4) . . ?
C65 C71 H71 105.3 . . ?
C73 C71 H71 105.3 . . ?
C72 C71 H71 105.3 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C67 C74 C76 119.0(16) . . ?
C67 C74 C75 101.5(12) . . ?
C76 C74 C75 109.0(4) . . ?
C67 C74 H74 109.0 . . ?
C76 C74 H74 109.0 . . ?
C75 C74 H74 109.0 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C63D C62D C67D 121.3(8) . . ?
C63D C62D C58 116.7(6) . . ?
C67D C62D C58 121.9(7) . . ?
C62D C63D C64D 118.0(9) . . ?
C62D C63D C68D 123.7(11) . . ?
C64D C63D C68D 118.1(12) . . ?
C65D C64D C63D 122.5(10) . . ?
C65D C64D H64D 118.7 . . ?
C63D C64D H64D 118.7 . . ?
C64D C65D C66D 118.0(10) . . ?
C64D C65D C71D 115.8(12) . . ?
C66D C65D C71D 124.6(12) . . ?
C65D C66D C67D 122.6(11) . . ?
C65D C66D H66D 118.7 . . ?
C67D C66D H66D 118.7 . . ?
C62D C67D C66D 117.0(10) . . ?
C62D C67D C74D 118.6(10) . . ?
C66D C67D C74D 122.8(11) . . ?
C63D C68D C70D 111.4(14) . . ?
C63D C68D C69D 112.7(14) . . ?
C70D C68D C69D 108.9(4) . . ?
C63D C68D H68D 107.9 . . ?
C70D C68D H68D 107.9 . . ?
C69D C68D H68D 107.9 . . ?
C68D C69D H69D 110.0 . . ?
C68D C69D H69E 108.5 . . ?
H69D C69D H69E 109.5 . . ?
C68D C69D H69F 110.0 . . ?
H69D C69D H69F 109.5 . . ?
H69E C69D H69F 109.5 . . ?
C68D C70D H70D 109.7 . . ?
C68D C70D H70E 109.5 . . ?
H70D C70D H70E 109.5 . . ?
C68D C70D H70F 109.2 . . ?
H70D C70D H70F 109.5 . . ?
H70E C70D H70F 109.5 . . ?
C65D C71D C72D 113.4(10) . . ?
C65D C71D C73D 118.7(11) . . ?
C72D C71D C73D 108.9(4) . . ?
C65D C71D H71D 104.8 . . ?
C72D C71D H71D 104.8 . . ?
C73D C71D H71D 104.8 . . ?
C71D C72D H72D 107.2 . . ?
C71D C72D H72E 111.4 . . ?
H72D C72D H72E 109.5 . . ?
C71D C72D H72F 109.8 . . ?
H72D C72D H72F 109.5 . . ?
H72E C72D H72F 109.5 . . ?
C71D C73D H73D 109.3 . . ?
C71D C73D H73E 112.8 . . ?
H73D C73D H73E 109.5 . . ?
C71D C73D H73F 106.3 . . ?
H73D C73D H73F 109.5 . . ?
H73E C73D H73F 109.5 . . ?
C76D C74D C75D 108.9(4) . . ?
C76D C74D C67D 108.9(15) . . ?
C75D C74D C67D 122.3(11) . . ?
C76D C74D H74D 105.1 . . ?
C75D C74D H74D 105.1 . . ?
C67D C74D H74D 105.1 . . ?
C74D C75D H75D 109.5 . . ?
C74D C75D H75E 109.5 . . ?
H75D C75D H75E 109.5 . . ?
C74D C75D H75F 109.5 . . ?
H75D C75D H75F 109.5 . . ?
H75E C75D H75F 109.5 . . ?
C74D C76D H76D 109.5 . . ?
C74D C76D H76E 109.5 . . ?
H76D C76D H76E 109.5 . . ?
C74D C76D H76F 109.5 . . ?
H76D C76D H76F 109.5 . . ?
H76E C76D H76F 109.5 . . ?
C78 C77 C82 120.0 . . ?
C78 C77 C60 120(2) . . ?
C82 C77 C60 120(2) . . ?
C79 C78 C77 120.0 . . ?
C79 C78 C83 116(3) . . ?
C77 C78 C83 123(3) . . ?
C80 C79 C78 120.0 . . ?
C80 C79 H79 120.0 . . ?
C78 C79 H79 120.0 . . ?
C79 C80 C81 120.0 . . ?
C79 C80 C86 115(3) . . ?
C81 C80 C86 124(3) . . ?
C82 C81 C80 120.0 . . ?
C82 C81 H81 120.0 . . ?
C80 C81 H81 120.0 . . ?
C81 C82 C77 120.0 . . ?
C81 C82 C89 118(2) . . ?
C77 C82 C89 122(2) . . ?
C84 C83 C85 110.7(14) . . ?
C84 C83 C78 114(3) . . ?
C85 C83 C78 113(3) . . ?
C84 C83 H83 106.3 . . ?
C85 C83 H83 106.3 . . ?
C78 C83 H83 106.3 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C87 C86 C88 139.8(19) . . ?
C87 C86 C80 106(2) . . ?
C88 C86 C80 114(2) . . ?
C87 C86 H86 90.4 . . ?
C88 C86 H86 90.4 . . ?
C80 C86 H86 90.4 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C89 C91 111.7(11) . . ?
C90 C89 C82 112.6(17) . . ?
C91 C89 C82 111.2(18) . . ?
C90 C89 H89 107.0 . . ?
C91 C89 H89 107.0 . . ?
C82 C89 H89 107.0 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C78D C77D C82D 120.00(5) . . ?
C78D C77D C60 119(3) . . ?
C82D C77D C60 121(3) . . ?
C79D C78D C77D 120.0 . . ?
C79D C78D C83D 120(4) . . ?
C77D C78D C83D 118(4) . . ?
C80D C79D C78D 120.00(6) . . ?
C80D C79D H79D 120.0 . . ?
C78D C79D H79D 120.0 . . ?
C79D C80D C81D 120.00(5) . . ?
C79D C80D C86D 121(4) . . ?
C81D C80D C86D 117(4) . . ?
C82D C81D C80D 120.00(5) . . ?
C82D C81D H81D 120.0 . . ?
C80D C81D H81D 120.0 . . ?
C81D C82D C77D 120.00(5) . . ?
C81D C82D C89D 117(3) . . ?
C77D C82D C89D 123(3) . . ?
C84D C83D C78D 116(5) . . ?
C84D C83D C85D 112.5(18) . . ?
C78D C83D C85D 107(4) . . ?
C84D C83D H83D 106.7 . . ?
C78D C83D H83D 106.7 . . ?
C85D C83D H83D 106.7 . . ?
C83D C84D H84D 109.5 . . ?
C83D C84D H84E 109.5 . . ?
H84D C84D H84E 109.5 . . ?
C83D C84D H84F 109.5 . . ?
H84D C84D H84F 109.5 . . ?
H84E C84D H84F 109.5 . . ?
C83D C85D H85D 109.5 . . ?
C83D C85D H85E 109.5 . . ?
H85D C85D H85E 109.5 . . ?
C83D C85D H85F 109.5 . . ?
H85D C85D H85F 109.5 . . ?
H85E C85D H85F 109.5 . . ?
C87D C86D C88D 113.7(19) . . ?
C87D C86D C80D 115(3) . . ?
C88D C86D C80D 111(3) . . ?
C87D C86D H86D 105.2 . . ?
C88D C86D H86D 105.2 . . ?
C80D C86D H86D 105.2 . . ?
C86D C87D H87D 109.5 . . ?
C86D C87D H87E 109.5 . . ?
H87D C87D H87E 109.5 . . ?
C86D C87D H87F 109.5 . . ?
H87D C87D H87F 109.5 . . ?
H87E C87D H87F 109.5 . . ?
C86D C88D H88D 109.5 . . ?
C86D C88D H88E 109.5 . . ?
H88D C88D H88E 109.5 . . ?
C86D C88D H88F 109.5 . . ?
H88D C88D H88F 109.5 . . ?
H88E C88D H88F 109.5 . . ?
C82D C89D C90D 115(2) . . ?
C82D C89D C91D 116(3) . . ?
C90D C89D C91D 111.1(14) . . ?
C82D C89D H89D 104.5 . . ?
C90D C89D H89D 104.5 . . ?
C91D C89D H89D 104.5 . . ?
C89D C90D H90D 109.5 . . ?
C89D C90D H90E 109.5 . . ?
H90D C90D H90E 109.5 . . ?
C89D C90D H90F 109.5 . . ?
H90D C90D H90F 109.5 . . ?
H90E C90D H90F 109.5 . . ?
C89D C91D H91D 109.5 . . ?
C89D C91D H91E 109.5 . . ?
H91D C91D H91E 109.5 . . ?
C89D C91D H91F 109.5 . . ?
H91D C91D H91F 109.5 . . ?
H91E C91D H91F 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
S2 P1 N1 C14 -128.4(9) . . . . ?
S1 P1 N1 C14 132.7(9) . . . . ?
S2 P1 N1 C7 52.5(14) . . . . ?
S1 P1 N1 C7 -46.4(14) . . . . ?
S3 P2 C1 C2 0.2(8) . . . . ?
S2 P2 C1 C2 -131.0(6) . . . . ?
S1 P2 C1 C2 130.1(6) . . . . ?
S3 P2 C1 C6 179.7(5) . . . . ?
S2 P2 C1 C6 48.5(7) . . . . ?
S1 P2 C1 C6 -50.4(7) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
P2 C1 C2 C3 179.5(8) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 O4 178.2(14) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
O4 C4 C5 C6 -178.3(13) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
P2 C1 C6 C5 -179.5(8) . . . . ?
C3 C4 O4 C4O 0(2) . . . . ?
C5 C4 O4 C4O 178.1(14) . . . . ?
C14 N1 C7 C8 56.1(16) . . . . ?
P1 N1 C7 C8 -124.7(14) . . . . ?
N1 C7 C8 C9 -82.8(14) . . . . ?
N1 C7 C8 C13 96.5(11) . . . . ?
C7 C8 C9 C10 179.3(12) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C7 C8 C13 C12 -179.3(11) . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
S2D P1D N1D C7D 54.6(12) . . . . ?
S1D P1D N1D C7D -41.5(12) . . . . ?
S2D P1D N1D C14 -131.6(7) . . . . ?
S1D P1D N1D C14 132.3(7) . . . . ?
S3D P2D C1D C2D -178.0(7) . . . . ?
S1D P2D C1D C2D -47.7(8) . . . . ?
S2D P2D C1D C2D 52.2(8) . . . . ?
S3D P2D C1D C6D 2.9(8) . . . . ?
S1D P2D C1D C6D 133.2(6) . . . . ?
S2D P2D C1D C6D -126.9(6) . . . . ?
C6D C1D C2D C3D 0.0 . . . . ?
P2D C1D C2D C3D -179.0(9) . . . . ?
C1D C2D C3D C4D 0.0 . . . . ?
C2D C3D C4D O4D -173(2) . . . . ?
C2D C3D C4D C5D 0.0 . . . . ?
O4D C4D C5D C6D 173(2) . . . . ?
C3D C4D C5D C6D 0.0 . . . . ?
C4D C5D C6D C1D 0.0 . . . . ?
C2D C1D C6D C5D 0.0 . . . . ?
P2D C1D C6D C5D 179.1(8) . . . . ?
C5D C4D O4D C4OD -173(4) . . . . ?
C3D C4D O4D C4OD 0(6) . . . . ?
C14 N1D C7D C8D 58.3(13) . . . . ?
P1D N1D C7D C8D -128.3(11) . . . . ?
N1D C7D C8D C9D -80.3(10) . . . . ?
N1D C7D C8D C13D 99.2(9) . . . . ?
C13D C8D C9D C10D 0.0 . . . . ?
C7D C8D C9D C10D 179.5(7) . . . . ?
C8D C9D C10D C11D 0.0 . . . . ?
C9D C10D C11D C12D 0.0 . . . . ?
C10D C11D C12D C13D 0.0 . . . . ?
C11D C12D C13D C8D 0.0 . . . . ?
C9D C8D C13D C12D 0.0 . . . . ?
C7D C8D C13D C12D -179.6(7) . . . . ?
C7 N1 C14 C15 76.4(11) . . . . ?
P1 N1 C14 C15 -102.9(10) . . . . ?
C7 N1 C14 C19 -118.9(9) . . . . ?
P1 N1 C14 C19 61.8(12) . . . . ?
C7D N1D C14 C15 -124.2(10) . . . . ?
P1D N1D C14 C15 61.6(9) . . . . ?
C7D N1D C14 C19 65.0(12) . . . . ?
P1D N1D C14 C19 -109.2(8) . . . . ?
N1 C14 C15 C16 165.5(7) . . . . ?
C19 C14 C15 C16 1.4(6) . . . . ?
N1D C14 C15 C16 -169.2(6) . . . . ?
N1 C14 C15 C20 -15.9(8) . . . . ?
C19 C14 C15 C20 -180.0(4) . . . . ?
N1D C14 C15 C20 9.4(8) . . . . ?
C14 C15 C16 C17 -4.4(8) . . . . ?
C20 C15 C16 C17 176.9(6) . . . . ?
C15 C16 C17 C18 4.1(11) . . . . ?
C16 C17 C18 C19 -0.7(10) . . . . ?
C17 C18 C19 C14 -2.2(8) . . . . ?
C17 C18 C19 C56 178.2(5) . . . . ?
C15 C14 C19 C18 1.8(6) . . . . ?
N1 C14 C19 C18 -162.7(6) . . . . ?
N1D C14 C19 C18 172.5(6) . . . . ?
C15 C14 C19 C56 -178.6(4) . . . . ?
N1 C14 C19 C56 16.9(8) . . . . ?
N1D C14 C19 C56 -7.9(7) . . . . ?
C16 C15 C20 C25 56.9(6) . . . . ?
C14 C15 C20 C25 -121.7(5) . . . . ?
C16 C15 C20 C21 -117.4(5) . . . . ?
C14 C15 C20 C21 63.9(6) . . . . ?
C25 C20 C21 C22 -1.1(7) . . . . ?
C15 C20 C21 C22 173.2(4) . . . . ?
C20 C21 C22 C23 1.6(7) . . . . ?
C20 C21 C22 C26 -175.4(5) . . . . ?
C21 C22 C23 C24 -0.9(7) . . . . ?
C26 C22 C23 C24 176.1(5) . . . . ?
C22 C23 C24 C25 -0.3(7) . . . . ?
C22 C23 C24 C41 179.6(5) . . . . ?
C21 C20 C25 C24 -0.1(7) . . . . ?
C15 C20 C25 C24 -174.6(4) . . . . ?
C23 C24 C25 C20 0.8(7) . . . . ?
C41 C24 C25 C20 -179.1(4) . . . . ?
C21 C22 C26 C27 -109.8(6) . . . . ?
C23 C22 C26 C27 73.2(7) . . . . ?
C21 C22 C26 C31 72.6(7) . . . . ?
C23 C22 C26 C31 -104.4(6) . . . . ?
C31 C26 C27 C28 -1.6(8) . . . . ?
C22 C26 C27 C28 -179.2(5) . . . . ?
C31 C26 C27 C32 177.9(5) . . . . ?
C22 C26 C27 C32 0.3(8) . . . . ?
C26 C27 C28 C29 0.8(10) . . . . ?
C32 C27 C28 C29 -178.8(6) . . . . ?
C27 C28 C29 C30 0.8(12) . . . . ?
C27 C28 C29 C35 172.9(10) . . . . ?
C27 C28 C29 C35D -167.7(17) . . . . ?
C28 C29 C30 C31 -1.5(12) . . . . ?
C35 C29 C30 C31 -174.9(9) . . . . ?
C35D C29 C30 C31 164(2) . . . . ?
C29 C30 C31 C26 0.7(11) . . . . ?
C29 C30 C31 C38 178.0(7) . . . . ?
C29 C30 C31 C40D 143(4) . . . . ?
C27 C26 C31 C30 1.0(9) . . . . ?
C22 C26 C31 C30 178.5(6) . . . . ?
C27 C26 C31 C38 -176.3(6) . . . . ?
C22 C26 C31 C38 1.3(8) . . . . ?
C27 C26 C31 C40D -114(5) . . . . ?
C22 C26 C31 C40D 64(5) . . . . ?
C26 C27 C32 C33 -110.0(6) . . . . ?
C28 C27 C32 C33 69.5(7) . . . . ?
C26 C27 C32 C34 127.2(6) . . . . ?
C28 C27 C32 C34 -53.3(7) . . . . ?
C28 C29 C35 C36 55.2(18) . . . . ?
C30 C29 C35 C36 -132.3(15) . . . . ?
C28 C29 C35 C37 -71.5(17) . . . . ?
C30 C29 C35 C37 101.0(14) . . . . ?
C28 C29 C35D C37D -59(4) . . . . ?
C30 C29 C35D C37D 135(3) . . . . ?
C28 C29 C35D C36D 76(4) . . . . ?
C30 C29 C35D C36D -91(4) . . . . ?
C30 C31 C38 C39 45.1(10) . . . . ?
C26 C31 C38 C39 -137.7(7) . . . . ?
C30 C31 C38 C40D -49(7) . . . . ?
C26 C31 C38 C40D 128(7) . . . . ?
C30 C31 C38 C39D 72(8) . . . . ?
C26 C31 C38 C39D -111(8) . . . . ?
C40D C31 C38 C39D 121(9) . . . . ?
C30 C31 C38 C40 -80.6(9) . . . . ?
C26 C31 C38 C40 96.7(9) . . . . ?
C39D C38 C40D C31 -151(6) . . . . ?
C23 C24 C41 C46 -103.2(5) . . . . ?
C25 C24 C41 C46 76.7(6) . . . . ?
C23 C24 C41 C42 75.2(6) . . . . ?
C25 C24 C41 C42 -104.9(5) . . . . ?
C46 C41 C42 C43 0.9(7) . . . . ?
C24 C41 C42 C43 -177.5(5) . . . . ?
C46 C41 C42 C47 -176.2(5) . . . . ?
C24 C41 C42 C47 5.4(7) . . . . ?
C41 C42 C43 C44 0.1(9) . . . . ?
C47 C42 C43 C44 177.4(6) . . . . ?
C42 C43 C44 C45 -1.0(11) . . . . ?
C42 C43 C44 C50 175.9(8) . . . . ?
C43 C44 C45 C46 0.8(12) . . . . ?
C50 C44 C45 C46 -176.2(7) . . . . ?
C44 C45 C46 C41 0.2(10) . . . . ?
C44 C45 C46 C53 177.7(7) . . . . ?
C42 C41 C46 C45 -1.1(8) . . . . ?
C24 C41 C46 C45 177.3(5) . . . . ?
C42 C41 C46 C53 -178.6(5) . . . . ?
C24 C41 C46 C53 -0.1(7) . . . . ?
C41 C42 C47 C48 -113.8(9) . . . . ?
C43 C42 C47 C48 69.1(10) . . . . ?
C41 C42 C47 C48D -147.0(13) . . . . ?
C43 C42 C47 C48D 35.9(14) . . . . ?
C41 C42 C47 C49D 82.2(13) . . . . ?
C43 C42 C47 C49D -94.9(13) . . . . ?
C41 C42 C47 C49 125.4(8) . . . . ?
C43 C42 C47 C49 -51.7(9) . . . . ?
C45 C44 C50 C51D -128.8(19) . . . . ?
C43 C44 C50 C51D 54(2) . . . . ?
C45 C44 C50 C52D 81(3) . . . . ?
C43 C44 C50 C52D -96(3) . . . . ?
C45 C44 C50 C52 67(4) . . . . ?
C43 C44 C50 C52 -110(4) . . . . ?
C45 C44 C50 C51 -174.9(19) . . . . ?
C43 C44 C50 C51 8(2) . . . . ?
C45 C46 C53 C54 40.6(8) . . . . ?
C41 C46 C53 C54 -142.0(6) . . . . ?
C45 C46 C53 C55 -83.3(7) . . . . ?
C41 C46 C53 C55 94.1(6) . . . . ?
C18 C19 C56 C61 -120.3(5) . . . . ?
C14 C19 C56 C61 60.1(6) . . . . ?
C18 C19 C56 C57 54.5(6) . . . . ?
C14 C19 C56 C57 -125.2(4) . . . . ?
C61 C56 C57 C58 1.5(6) . . . . ?
C19 C56 C57 C58 -173.5(4) . . . . ?
C56 C57 C58 C59 -1.5(7) . . . . ?
C56 C57 C58 C62D 176.6(4) . . . . ?
C56 C57 C58 C62 176.6(4) . . . . ?
C57 C58 C59 C60 0.5(7) . . . . ?
C62D C58 C59 C60 -177.6(4) . . . . ?
C62 C58 C59 C60 -177.6(4) . . . . ?
C58 C59 C60 C61 0.5(7) . . . . ?
C58 C59 C60 C77D 178(2) . . . . ?
C58 C59 C60 C77 177.5(17) . . . . ?
C59 C60 C61 C56 -0.5(7) . . . . ?
C77D C60 C61 C56 -178(2) . . . . ?
C77 C60 C61 C56 -177.3(18) . . . . ?
C57 C56 C61 C60 -0.5(6) . . . . ?
C19 C56 C61 C60 174.2(4) . . . . ?
C57 C58 C62 C63 101.6(10) . . . . ?
C59 C58 C62 C63 -80.3(11) . . . . ?
C57 C58 C62 C67 -80.3(13) . . . . ?
C59 C58 C62 C67 97.8(13) . . . . ?
C67 C62 C63 C64 0.0 . . . . ?
C58 C62 C63 C64 178.0(8) . . . . ?
C67 C62 C63 C68 175(2) . . . . ?
C58 C62 C63 C68 -6.5(19) . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C68 C63 C64 C65 -175(2) . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C63 C64 C65 C71 167(2) . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C71 C65 C66 C67 -167(2) . . . . ?
C65 C66 C67 C62 0.0 . . . . ?
C65 C66 C67 C74 -162(2) . . . . ?
C63 C62 C67 C66 0.0 . . . . ?
C58 C62 C67 C66 -178.2(8) . . . . ?
C63 C62 C67 C74 161(2) . . . . ?
C58 C62 C67 C74 -17(2) . . . . ?
C64 C63 C68 C70 73.3(19) . . . . ?
C62 C63 C68 C70 -102(2) . . . . ?
C64 C63 C68 C69 -51.7(19) . . . . ?
C62 C63 C68 C69 132.9(18) . . . . ?
C66 C65 C71 C73 -147.2(13) . . . . ?
C64 C65 C71 C73 46(3) . . . . ?
C66 C65 C71 C72 84.1(15) . . . . ?
C64 C65 C71 C72 -83(2) . . . . ?
C66 C67 C74 C76 39.0(10) . . . . ?
C62 C67 C74 C76 -122.9(18) . . . . ?
C66 C67 C74 C75 -80.5(10) . . . . ?
C62 C67 C74 C75 117.7(18) . . . . ?
C57 C58 C62D C63D 88.6(11) . . . . ?
C59 C58 C62D C63D -93.3(11) . . . . ?
C57 C58 C62D C67D -89.9(15) . . . . ?
C59 C58 C62D C67D 88.1(15) . . . . ?
C67D C62D C63D C64D 0.6(16) . . . . ?
C58 C62D C63D C64D -178.0(10) . . . . ?
C67D C62D C63D C68D -175(2) . . . . ?
C58 C62D C63D C68D 7(2) . . . . ?
C62D C63D C64D C65D 4.3(19) . . . . ?
C68D C63D C64D C65D 180(2) . . . . ?
C63D C64D C65D C66D -8(2) . . . . ?
C63D C64D C65D C71D -174.6(19) . . . . ?
C64D C65D C66D C67D 8(2) . . . . ?
C71D C65D C66D C67D 173(2) . . . . ?
C63D C62D C67D C66D -1.1(16) . . . . ?
C58 C62D C67D C66D 177.4(12) . . . . ?
C63D C62D C67D C74D -167(2) . . . . ?
C58 C62D C67D C74D 12(3) . . . . ?
C65D C66D C67D C62D -3(2) . . . . ?
C65D C66D C67D C74D 162(2) . . . . ?
C62D C63D C68D C70D -121(2) . . . . ?
C64D C63D C68D C70D 63(2) . . . . ?
C62D C63D C68D C69D 115.8(19) . . . . ?
C64D C63D C68D C69D -59(2) . . . . ?
C64D C65D C71D C72D 143.1(18) . . . . ?
C66D C65D C71D C72D -22(2) . . . . ?
C64D C65D C71D C73D 13(3) . . . . ?
C66D C65D C71D C73D -152.0(19) . . . . ?
C62D C67D C74D C76D -91(2) . . . . ?
C66D C67D C74D C76D 104.1(15) . . . . ?
C62D C67D C74D C75D 140.5(15) . . . . ?
C66D C67D C74D C75D -24(2) . . . . ?
C61 C60 C77 C78 74(2) . . . . ?
C59 C60 C77 C78 -102.7(17) . . . . ?
C61 C60 C77 C82 -106(2) . . . . ?
C59 C60 C77 C82 77(2) . . . . ?
C82 C77 C78 C79 0.0 . . . . ?
C60 C77 C78 C79 180(3) . . . . ?
C82 C77 C78 C83 -167(3) . . . . ?
C60 C77 C78 C83 13(3) . . . . ?
C77 C78 C79 C80 0.0 . . . . ?
C83 C78 C79 C80 168(3) . . . . ?
C78 C79 C80 C81 0.0 . . . . ?
C78 C79 C80 C86 -170(3) . . . . ?
C79 C80 C81 C82 0.0 . . . . ?
C86 C80 C81 C82 169(4) . . . . ?
C80 C81 C82 C77 0.0 . . . . ?
C80 C81 C82 C89 -177(2) . . . . ?
C78 C77 C82 C81 0.0 . . . . ?
C60 C77 C82 C81 -180(3) . . . . ?
C78 C77 C82 C89 176(3) . . . . ?
C60 C77 C82 C89 -3(3) . . . . ?
C79 C78 C83 C84 52(3) . . . . ?
C77 C78 C83 C84 -140(2) . . . . ?
C79 C78 C83 C85 -75(4) . . . . ?
C77 C78 C83 C85 92(4) . . . . ?
C79 C80 C86 C87 -90(2) . . . . ?
C81 C80 C86 C87 101(2) . . . . ?
C79 C80 C86 C88 89(3) . . . . ?
C81 C80 C86 C88 -80(3) . . . . ?
C81 C82 C89 C90 -49(2) . . . . ?
C77 C82 C89 C90 134.3(19) . . . . ?
C81 C82 C89 C91 77(2) . . . . ?
C77 C82 C89 C91 -99(2) . . . . ?
C61 C60 C77D C78D 89(3) . . . . ?
C59 C60 C77D C78D -88(3) . . . . ?
C61 C60 C77D C82D -97(3) . . . . ?
C59 C60 C77D C82D 86(3) . . . . ?
C82D C77D C78D C79D 0.0 . . . . ?
C60 C77D C78D C79D 174(4) . . . . ?
C82D C77D C78D C83D 164(4) . . . . ?
C60 C77D C78D C83D -22(3) . . . . ?
C77D C78D C79D C80D 0.0 . . . . ?
C83D C78D C79D C80D -163(5) . . . . ?
C78D C79D C80D C81D 0.00(6) . . . . ?
C78D C79D C80D C86D 166(5) . . . . ?
C79D C80D C81D C82D 0.0 . . . . ?
C86D C80D C81D C82D -166(5) . . . . ?
C80D C81D C82D C77D 0.0 . . . . ?
C80D C81D C82D C89D -180(3) . . . . ?
C78D C77D C82D C81D 0.0 . . . . ?
C60 C77D C82D C81D -174(4) . . . . ?
C78D C77D C82D C89D 180(4) . . . . ?
C60 C77D C82D C89D 6(4) . . . . ?
C79D C78D C83D C84D 61(4) . . . . ?
C77D C78D C83D C84D -103(3) . . . . ?
C79D C78D C83D C85D -66(5) . . . . ?
C77D C78D C83D C85D 130(4) . . . . ?
C79D C80D C86D C87D -96(4) . . . . ?
C81D C80D C86D C87D 71(4) . . . . ?
C79D C80D C86D C88D 133(3) . . . . ?
C81D C80D C86D C88D -61(4) . . . . ?
C81D C82D C89D C90D -36(4) . . . . ?
C77D C82D C89D C90D 145(3) . . . . ?
C81D C82D C89D C91D 96(3) . . . . ?
C77D C82D C89D C91D -84(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2^a H2^a S3^a 0.95 2.85 3.362(11) 114.5 . yes
C6D^b H6D^b S3D^b 0.95 2.71 3.252(17) 116.5 . yes

_refine_diff_density_max         2.237
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.099


# start Validation Reply Form
_vrf_PLAT084_24344_sq            
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.49 Report
RESPONSE: Poor crystal quality, solvent loss contribute to 
diffraction terminating at low resolution and, in general, poor data 
quality. Flexible side chains near solvent void displays large displacement; 
disorder was implemented if distinct sites could be identified.  
;
_vrf_PLAT082_24344_sq            
;
PROBLEM: High R1 Value ..................................       0.17 Report
RESPONSE: Poor crystal quality, solvent loss contribute to 
diffraction terminating at low resolution and, in general, poor data 
quality. Flexible side chains near solvent void displays large displacement; 
disorder was implemented if distinct sites could be identified.  
;
_vrf_PLAT097_24344_sq            
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       2.24 eA-3  
RESPONSE: No disorder could be converged including this site.
;
_vrf_PLAT220_24344_sq            
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        8.0 Ratio 
RESPONSE: Poor crystal quality, solvent loss contribute to 
diffraction terminating at low resolution and, in general, poor data 
quality. 
;
# end Validation Reply Form





####################################################################### 
# 
# 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_24342
_database_code_depnum_ccdc_archive 'CCDC 2444806'
loop_
_audit_author_name
_audit_author_address
'Maren Pink'
;Indiana University
United States of America
;
_audit_update_record             
;
2025-04-17 deposited with the CCDC.	2025-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C85 H108 N P S +[solvent]'
_chemical_formula_sum            'C85 H108 N P S +[solvent]'
_chemical_formula_weight         1206.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   15.2779(7)
_cell_length_b                   15.5539(8)
_cell_length_c                   16.9138(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.609(3)
_cell_angle_gamma                90
_cell_volume                     4015.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9387
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      68.41

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.998
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.342
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    0.834
_shelx_estimated_absorpt_T_min   0.764
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4850
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   
;
L. Krause, R. Herbst-Irmer, G.M. Sheldrick, D. Stalke:
Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination.
J. Appl. Cryst. (2015), 48, 3-10. doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement.device       'KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_details      
;  
 1 deg frames measured between 25 and 2 s, 
 detector distance 40 mm' 
;
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            69240
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.895
_diffrn_reflns_theta_max         68.605
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             14698
_reflns_number_gt                13408
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.994

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'BIS v6.2.14 (Bruker_AXS, 2020)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2019)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
C. B. Hübschle, G. M. Sheldrick, B. Dittrich:
ShelXle: a Qt graphical user interface for SHELXL.
J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_publication_material  'APEX6 v2024.9-0 (Bruker AXS, 2024)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0836P)²+0.4369P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.11(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         14698
_refine_ls_number_parameters     871
_refine_ls_number_restraints     976
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1439
_refine_ls_wR_factor_gt          0.1387
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.067 0.089 0.374 17.3 0.0 ?
2 0.067 0.589 0.626 17.3 0.0 ?
3 0.391 0.198 0.850 233.3 48.7 '1 hexane'
4 0.609 0.698 0.150 233.3 48.7 '1 hexane'

_smtbx_masks_special_details     
;
Solvent (n-hexane, 50 e-, ca. 163 cubeAngstrom) partially lost
and disordered in large solvent accessible voids.
;

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 0.66777(6) 0.47564(7) 0.65665(5) 0.0399(2) Uani 1 1 d . . . . .
S1 S 0.61395(7) 0.40204(9) 0.73126(6) 0.0609(3) Uani 1 1 d . . . . .
N1 N 0.70754(16) 0.41825(16) 0.58267(14) 0.0273(5) Uani 1 1 d . . . . .
C1 C 0.6971(2) 0.3248(2) 0.57064(19) 0.0336(6) Uani 1 1 d . . . . .
H1A H 0.655868 0.302084 0.609004 0.040 Uiso 0.72(3) 1 calc R U P A 1
H1B H 0.671584 0.314034 0.516702 0.040 Uiso 0.72(3) 1 calc R U P A 1
H1C H 0.675211 0.315389 0.515331 0.040 Uiso 0.28(3) 1 calc R U P A 2
H1D H 0.650907 0.304638 0.605406 0.040 Uiso 0.28(3) 1 calc R U P A 2
C2 C 0.7807(4) 0.2794(7) 0.5806(6) 0.0348(14) Uani 0.72(3) 1 d G . P A 1
C3 C 0.8328(5) 0.2703(7) 0.5159(6) 0.0552(16) Uani 0.72(3) 1 d G . P A 1
H3 H 0.814576 0.294668 0.466322 0.066 Uiso 0.72(3) 1 calc R U P A 1
C4 C 0.9115(5) 0.2256(6) 0.5237(7) 0.081(3) Uani 0.72(3) 1 d G . P A 1
H4 H 0.947073 0.219428 0.479449 0.098 Uiso 0.72(3) 1 calc R U P A 1
C5 C 0.9381(4) 0.1900(5) 0.5962(9) 0.072(3) Uani 0.72(3) 1 d G . P A 1
H5 H 0.991856 0.159465 0.601567 0.086 Uiso 0.72(3) 1 calc R U P A 1
C6 C 0.8860(6) 0.1991(6) 0.6610(7) 0.058(2) Uani 0.72(3) 1 d G . P A 1
H6 H 0.904144 0.174741 0.710560 0.069 Uiso 0.72(3) 1 calc R U P A 1
C7 C 0.8073(6) 0.2438(6) 0.6532(6) 0.0437(16) Uani 0.72(3) 1 d G . P A 1
H7 H 0.771646 0.249980 0.697435 0.052 Uiso 0.72(3) 1 calc R U P A 1
C2D C 0.7824(13) 0.2643(19) 0.5866(16) 0.0348(14) Uani 0.28(3) 1 d G . P A 2
C3D C 0.8483(16) 0.2589(17) 0.5329(13) 0.0552(16) Uani 0.28(3) 1 d G . P A 2
H3D H 0.839049 0.281334 0.480969 0.066 Uiso 0.28(3) 1 calc R U P A 2
C4D C 0.9279(13) 0.2207(16) 0.5552(16) 0.081(3) Uani 0.28(3) 1 d G . P A 2
H4D H 0.973012 0.216970 0.518486 0.098 Uiso 0.28(3) 1 calc R U P A 2
C5D C 0.9415(12) 0.1879(15) 0.6312(16) 0.072(3) Uani 0.28(3) 1 d G . P A 2
H5D H 0.995912 0.161729 0.646442 0.086 Uiso 0.28(3) 1 calc R U P A 2
C6D C 0.8756(18) 0.1933(17) 0.6849(12) 0.058(2) Uani 0.28(3) 1 d G . P A 2
H6D H 0.884847 0.170851 0.736881 0.069 Uiso 0.28(3) 1 calc R U P A 2
C7D C 0.7960(16) 0.2315(19) 0.6626(14) 0.0437(16) Uani 0.28(3) 1 d G . P A 2
H7D H 0.750883 0.235215 0.699365 0.052 Uiso 0.28(3) 1 calc R U P A 2
C8 C 0.75569(18) 0.46721(18) 0.52669(16) 0.0248(5) Uani 1 1 d . . . . .
C9 C 0.83006(19) 0.51538(19) 0.55422(17) 0.0278(6) Uani 1 1 d . . . . .
C10 C 0.8727(2) 0.5663(2) 0.4996(2) 0.0375(7) Uani 1 1 d . . . . .
H10 H 0.920550 0.601288 0.517417 0.045 Uiso 1 1 calc R U . . .
C11 C 0.8468(2) 0.5667(2) 0.4204(2) 0.0423(8) Uani 1 1 d . . . . .
H11 H 0.877307 0.600745 0.384066 0.051 Uiso 1 1 calc R U . . .
C12 C 0.7759(2) 0.5171(2) 0.39412(18) 0.0363(7) Uani 1 1 d . . . . .
H12 H 0.759298 0.516002 0.339312 0.044 Uiso 1 1 calc R U . . .
C13 C 0.72858(18) 0.46881(19) 0.44710(16) 0.0262(5) Uani 1 1 d . . . . .
C14 C 0.86514(19) 0.51619(19) 0.63794(16) 0.0269(6) Uani 1 1 d . . . . .
C15 C 0.8958(2) 0.44178(19) 0.67615(18) 0.0288(6) Uani 1 1 d . . . . .
H15 H 0.892722 0.388474 0.648751 0.035 Uiso 1 1 calc R U . . .
C16 C 0.93098(19) 0.44405(18) 0.75369(17) 0.0272(6) Uani 1 1 d . . . . .
C17 C 0.93486(19) 0.5229(2) 0.79312(17) 0.0279(6) Uani 1 1 d . . . . .
H17 H 0.957875 0.525090 0.846219 0.034 Uiso 1 1 calc R U . . .
C18 C 0.90560(19) 0.59877(19) 0.75615(17) 0.0282(6) Uani 1 1 d . . . . .
C19 C 0.8718(2) 0.59411(19) 0.67809(17) 0.0284(6) Uani 1 1 d . . . . .
H19 H 0.853026 0.645332 0.651847 0.034 Uiso 1 1 calc R U . . .
C20 C 0.9651(2) 0.36349(19) 0.79271(17) 0.0304(6) Uani 1 1 d . . . . .
C21 C 1.0487(2) 0.3324(2) 0.77571(19) 0.0356(7) Uani 1 1 d . . . . .
C22 C 1.0783(3) 0.2558(2) 0.8101(2) 0.0450(8) Uani 1 1 d . . . . .
H22 H 1.134501 0.234550 0.798011 0.054 Uiso 1 1 calc R U . . .
C23 C 1.0278(3) 0.2095(2) 0.8615(2) 0.0462(8) Uani 1 1 d . . . . .
C24 C 0.9475(3) 0.2423(2) 0.8796(2) 0.0437(8) Uani 1 1 d . . . . .
H24 H 0.913406 0.212195 0.916194 0.052 Uiso 1 1 calc R U . . .
C25 C 0.9145(2) 0.3181(2) 0.84597(19) 0.0367(7) Uani 1 1 d . . . . .
C26 C 1.1081(2) 0.3833(3) 0.7233(2) 0.0432(8) Uani 1 1 d . . . . .
H26 H 1.069926 0.419201 0.686805 0.052 Uiso 1 1 calc R U . . .
C27 C 1.1653(3) 0.3279(4) 0.6726(3) 0.0680(12) Uani 1 1 d . . . . .
H27A H 1.198885 0.364813 0.638169 0.102 Uiso 1 1 calc R U . . .
H27B H 1.128155 0.289041 0.640150 0.102 Uiso 1 1 calc R U . . .
H27C H 1.205649 0.294102 0.706907 0.102 Uiso 1 1 calc R U . . .
C28 C 1.1655(3) 0.4450(3) 0.7751(3) 0.0669(12) Uani 1 1 d . . . . .
H28A H 1.200497 0.481143 0.741071 0.100 Uiso 1 1 calc R U . . .
H28B H 1.204606 0.411536 0.810820 0.100 Uiso 1 1 calc R U . . .
H28C H 1.127815 0.481581 0.806280 0.100 Uiso 1 1 calc R U . . .
C29 C 1.0619(3) 0.1262(3) 0.8996(3) 0.0627(11) Uani 1 1 d . . . . .
H29 H 1.010631 0.098265 0.923952 0.075 Uiso 1 1 calc R U . . .
C30 C 1.0944(5) 0.0637(3) 0.8405(4) 0.0853(18) Uani 1 1 d . . . . .
H30A H 1.113736 0.010915 0.867633 0.128 Uiso 1 1 calc R U . . .
H30B H 1.143707 0.089135 0.813667 0.128 Uiso 1 1 calc R U . . .
H30C H 1.047096 0.050174 0.801386 0.128 Uiso 1 1 calc R U . . .
C31 C 1.1267(6) 0.1445(4) 0.9653(5) 0.121(3) Uani 1 1 d . . . . .
H31A H 1.152530 0.090403 0.984876 0.181 Uiso 1 1 calc R U . . .
H31B H 1.097554 0.173446 1.008303 0.181 Uiso 1 1 calc R U . . .
H31C H 1.173012 0.181675 0.946145 0.181 Uiso 1 1 calc R U . . .
C32 C 0.8256(3) 0.3500(3) 0.8686(2) 0.0479(9) Uani 1 1 d . . . . .
H32 H 0.802264 0.388598 0.825330 0.058 Uiso 1 1 calc R U . . .
C33 C 0.8355(4) 0.4039(3) 0.9449(3) 0.0714(14) Uani 1 1 d . . . . .
H33A H 0.777807 0.424846 0.959217 0.107 Uiso 1 1 calc R U . . .
H33B H 0.874130 0.452901 0.936114 0.107 Uiso 1 1 calc R U . . .
H33C H 0.860735 0.368176 0.987869 0.107 Uiso 1 1 calc R U . . .
C34 C 0.7577(3) 0.2796(3) 0.8806(3) 0.0610(11) Uani 1 1 d . . . . .
H34A H 0.700469 0.305994 0.888517 0.092 Uiso 1 1 calc R U . . .
H34B H 0.775348 0.245231 0.927161 0.092 Uiso 1 1 calc R U . . .
H34C H 0.753619 0.242518 0.833738 0.092 Uiso 1 1 calc R U . . .
C35 C 0.9070(2) 0.6821(2) 0.79933(17) 0.0300(6) Uani 1 1 d . . . . .
C36 C 0.9864(2) 0.7253(2) 0.81805(19) 0.0334(6) Uani 1 1 d . . . . .
C37 C 0.9844(2) 0.8037(2) 0.8581(2) 0.0374(7) Uani 1 1 d . . . . .
H37 H 1.037976 0.833027 0.870009 0.045 Uiso 1 1 calc R U . . .
C38 C 0.9071(2) 0.8398(2) 0.8811(2) 0.0390(7) Uani 1 1 d . . . . .
C39 C 0.8289(2) 0.7963(2) 0.8621(2) 0.0403(7) Uani 1 1 d . . . . .
H39 H 0.775116 0.821039 0.876678 0.048 Uiso 1 1 calc R U . . .
C40 C 0.8273(2) 0.7179(2) 0.82261(19) 0.0348(7) Uani 1 1 d . . . . .
C41 C 1.0746(2) 0.6894(2) 0.7961(2) 0.0450(8) Uani 1 1 d . . . . .
H41 H 1.063954 0.634120 0.767042 0.054 Uiso 1 1 calc R U . . .
C42 C 1.1317(3) 0.6701(4) 0.8701(3) 0.0709(14) Uani 1 1 d . . . . .
H42A H 1.188035 0.646691 0.854765 0.106 Uiso 1 1 calc R U . . .
H42B H 1.102141 0.627952 0.902693 0.106 Uiso 1 1 calc R U . . .
H42C H 1.141670 0.723154 0.900375 0.106 Uiso 1 1 calc R U . . .
C43 C 1.1226(3) 0.7500(3) 0.7421(4) 0.0764(15) Uani 1 1 d . . . . .
H43A H 1.178196 0.723878 0.728194 0.115 Uiso 1 1 calc R U . . .
H43B H 1.134175 0.804581 0.769590 0.115 Uiso 1 1 calc R U . . .
H43C H 1.086260 0.760532 0.693849 0.115 Uiso 1 1 calc R U . . .
C44 C 0.9081(3) 0.9247(2) 0.9253(2) 0.0483(9) Uani 1 1 d . . . . .
H44 H 0.969423 0.947206 0.926608 0.058 Uiso 1 1 calc R U . . .
C45 C 0.8826(4) 0.9127(3) 1.0101(3) 0.0704(14) Uani 1 1 d . . . . .
H45A H 0.884492 0.968287 1.037337 0.106 Uiso 1 1 calc R U . . .
H45B H 0.923775 0.872911 1.037116 0.106 Uiso 1 1 calc R U . . .
H45C H 0.823217 0.889039 1.010644 0.106 Uiso 1 1 calc R U . . .
C46 C 0.8493(3) 0.9911(3) 0.8822(3) 0.0601(11) Uani 1 1 d . . . . .
H46A H 0.850506 1.044974 0.912216 0.090 Uiso 1 1 calc R U . . .
H46B H 0.789128 0.969280 0.877449 0.090 Uiso 1 1 calc R U . . .
H46C H 0.870736 1.001445 0.829281 0.090 Uiso 1 1 calc R U . . .
C47 C 0.7402(2) 0.6730(3) 0.8056(2) 0.0453(8) Uani 1 1 d . . . . .
H47 H 0.752950 0.615011 0.783332 0.054 Uiso 1 1 calc R U . . .
C48 C 0.6898(4) 0.6595(6) 0.8802(4) 0.101(2) Uani 1 1 d . . . . .
H48A H 0.630111 0.640385 0.865621 0.152 Uiso 1 1 calc R U . . .
H48B H 0.687497 0.713624 0.909634 0.152 Uiso 1 1 calc R U . . .
H48C H 0.719394 0.615646 0.913388 0.152 Uiso 1 1 calc R U . . .
C49 C 0.6851(4) 0.7219(4) 0.7436(4) 0.0843(17) Uani 1 1 d . . . . .
H49A H 0.631737 0.689119 0.729748 0.126 Uiso 1 1 calc R U . . .
H49B H 0.718751 0.729913 0.696175 0.126 Uiso 1 1 calc R U . . .
H49C H 0.669121 0.778106 0.764723 0.126 Uiso 1 1 calc R U . . .
C50 C 0.65158(18) 0.41929(18) 0.41285(15) 0.0254(6) Uani 1 1 d . . . . .
C51 C 0.56636(19) 0.43452(19) 0.43448(16) 0.0268(6) Uani 1 1 d . . . . .
H51 H 0.555471 0.476662 0.473484 0.032 Uiso 1 1 calc R U . . .
C52 C 0.49642(18) 0.38823(19) 0.39922(16) 0.0270(6) Uani 1 1 d . . . . .
C53 C 0.51514(19) 0.32416(19) 0.34451(16) 0.0265(6) Uani 1 1 d . . . . .
H53 H 0.468308 0.290882 0.321780 0.032 Uiso 1 1 calc R U . . .
C54 C 0.59971(19) 0.30756(18) 0.32232(16) 0.0252(5) Uani 1 1 d . . . . .
C55 C 0.66791(19) 0.35642(19) 0.35601(16) 0.0262(5) Uani 1 1 d . . . . .
H55 H 0.726093 0.347108 0.340364 0.031 Uiso 1 1 calc R U . . .
C56 C 0.4019(2) 0.4032(2) 0.41407(18) 0.0326(6) Uani 1 1 d . U . . .
C57 C 0.3540(18) 0.350(2) 0.459(2) 0.0360(16) Uani 0.652(13) 1 d D U P B 1
C58 C 0.2630(8) 0.3612(9) 0.4591(8) 0.0383(18) Uani 0.652(13) 1 d . U P B 1
H58 H 0.229575 0.322062 0.488565 0.046 Uiso 0.652(13) 1 calc R U P B 1
C59 C 0.2195(6) 0.4277(6) 0.4180(7) 0.0381(18) Uani 0.652(13) 1 d D U P B 1
C60 C 0.2682(7) 0.4825(7) 0.3731(7) 0.0377(17) Uani 0.652(13) 1 d . U P B 1
H60 H 0.239499 0.527853 0.344691 0.045 Uiso 0.652(13) 1 calc R U P B 1
C61 C 0.3598(13) 0.4726(17) 0.3685(16) 0.0362(19) Uani 0.652(13) 1 d D U P B 1
C62 C 0.3983(11) 0.2798(17) 0.5103(16) 0.041(2) Uani 0.652(13) 1 d D U P B 1
H62 H 0.453156 0.263127 0.484094 0.049 Uiso 0.652(13) 1 calc R U P B 1
C63 C 0.425(3) 0.313(3) 0.5886(16) 0.077(2) Uani 0.652(13) 1 d . U P B 1
H63A H 0.451337 0.369490 0.583489 0.116 Uiso 0.652(13) 1 calc R U P B 1
H63B H 0.467517 0.273190 0.614101 0.116 Uiso 0.652(13) 1 calc R U P B 1
H63C H 0.373306 0.316843 0.620909 0.116 Uiso 0.652(13) 1 calc R U P B 1
C64 C 0.3473(9) 0.2008(8) 0.5196(9) 0.065(3) Uani 0.652(13) 1 d . U P B 1
H64A H 0.331457 0.176745 0.467280 0.097 Uiso 0.652(13) 1 calc R U P B 1
H64B H 0.293884 0.213936 0.547180 0.097 Uiso 0.652(13) 1 calc R U P B 1
H64C H 0.382441 0.158843 0.550401 0.097 Uiso 0.652(13) 1 calc R U P B 1
C65 C 0.1195(5) 0.4361(7) 0.4174(6) 0.055(2) Uani 0.652(13) 1 d D U P B 1
H65 H 0.110824 0.488074 0.383248 0.066 Uiso 0.652(13) 1 calc R U P B 1
C66 C 0.0887(10) 0.4684(10) 0.4914(9) 0.084(4) Uani 0.652(13) 1 d . U P B 1
H66A H 0.107798 0.528088 0.498899 0.127 Uiso 0.652(13) 1 calc R U P B 1
H66B H 0.112731 0.433127 0.535251 0.127 Uiso 0.652(13) 1 calc R U P B 1
H66C H 0.024513 0.465834 0.490258 0.127 Uiso 0.652(13) 1 calc R U P B 1
C67 C 0.0759(6) 0.3686(11) 0.3649(7) 0.089(4) Uani 0.652(13) 1 d . U P B 1
H67A H 0.099531 0.371406 0.312107 0.133 Uiso 0.652(13) 1 calc R U P B 1
H67B H 0.012582 0.378985 0.360955 0.133 Uiso 0.652(13) 1 calc R U P B 1
H67C H 0.087228 0.311469 0.387701 0.133 Uiso 0.652(13) 1 calc R U P B 1
C68 C 0.4090(9) 0.5339(13) 0.3178(13) 0.042(2) Uani 0.652(13) 1 d D U P B 1
H68 H 0.469170 0.511030 0.310301 0.050 Uiso 0.652(13) 1 calc R U P B 1
C69 C 0.4155(14) 0.6213(13) 0.3541(11) 0.065(3) Uani 0.652(13) 1 d . U P B 1
H69A H 0.444737 0.660286 0.318245 0.097 Uiso 0.652(13) 1 calc R U P B 1
H69B H 0.449390 0.617975 0.404580 0.097 Uiso 0.652(13) 1 calc R U P B 1
H69C H 0.356546 0.642918 0.363244 0.097 Uiso 0.652(13) 1 calc R U P B 1
C70 C 0.358(2) 0.5347(12) 0.2396(13) 0.068(3) Uani 0.652(13) 1 d . U P B 1
H70A H 0.389481 0.569334 0.201597 0.102 Uiso 0.652(13) 1 calc R U P B 1
H70B H 0.300027 0.559613 0.246467 0.102 Uiso 0.652(13) 1 calc R U P B 1
H70C H 0.351718 0.475770 0.219747 0.102 Uiso 0.652(13) 1 calc R U P B 1
C57D C 0.359(3) 0.340(4) 0.464(5) 0.0360(16) Uani 0.348(13) 1 d D U P B 2
C58D C 0.2696(17) 0.3423(19) 0.4741(18) 0.0383(18) Uani 0.348(13) 1 d . U P B 2
H58D H 0.243416 0.303155 0.509110 0.046 Uiso 0.348(13) 1 calc R U P B 2
C59D C 0.2190(12) 0.4018(13) 0.4326(15) 0.0381(18) Uani 0.348(13) 1 d D U P B 2
C60D C 0.2611(16) 0.4626(15) 0.3910(14) 0.0377(17) Uani 0.348(13) 1 d . U P B 2
H60D H 0.225979 0.507117 0.367774 0.045 Uiso 0.348(13) 1 calc R U P B 2
C61D C 0.351(3) 0.466(3) 0.379(3) 0.0362(19) Uani 0.348(13) 1 d D U P B 2
C62D C 0.415(3) 0.273(3) 0.508(3) 0.041(2) Uani 0.348(13) 1 d D U P B 2
H62D H 0.473072 0.269007 0.482892 0.049 Uiso 0.348(13) 1 calc R U P B 2
C63D C 0.429(6) 0.320(5) 0.599(3) 0.077(2) Uani 0.348(13) 1 d . U P B 2
H63D H 0.439780 0.275041 0.638825 0.116 Uiso 0.348(13) 1 calc R U P B 2
H63E H 0.376281 0.352033 0.610592 0.116 Uiso 0.348(13) 1 calc R U P B 2
H63F H 0.479388 0.358854 0.598805 0.116 Uiso 0.348(13) 1 calc R U P B 2
C64D C 0.3660(19) 0.1832(17) 0.4991(19) 0.065(3) Uani 0.348(13) 1 d . U P B 2
H64D H 0.305052 0.189802 0.513906 0.097 Uiso 0.348(13) 1 calc R U P B 2
H64E H 0.395450 0.140778 0.533941 0.097 Uiso 0.348(13) 1 calc R U P B 2
H64F H 0.367091 0.163503 0.444113 0.097 Uiso 0.348(13) 1 calc R U P B 2
C65D C 0.1198(11) 0.4046(15) 0.4384(12) 0.055(2) Uani 0.348(13) 1 d D U P B 2
H65D H 0.108294 0.341520 0.442673 0.066 Uiso 0.348(13) 1 calc R U P B 2
C66D C 0.084(2) 0.428(2) 0.496(2) 0.084(4) Uani 0.348(13) 1 d . U P B 2
H66D H 0.075532 0.378826 0.530628 0.127 Uiso 0.348(13) 1 calc R U P B 2
H66E H 0.027579 0.453464 0.479983 0.127 Uiso 0.348(13) 1 calc R U P B 2
H66F H 0.120970 0.471057 0.523685 0.127 Uiso 0.348(13) 1 calc R U P B 2
C67D C 0.0734(13) 0.422(2) 0.3493(15) 0.089(4) Uani 0.348(13) 1 d . U P B 2
H67D H 0.102662 0.470026 0.324139 0.133 Uiso 0.348(13) 1 calc R U P B 2
H67E H 0.011259 0.435529 0.354198 0.133 Uiso 0.348(13) 1 calc R U P B 2
H67F H 0.078813 0.370071 0.316811 0.133 Uiso 0.348(13) 1 calc R U P B 2
C68D C 0.390(2) 0.531(3) 0.325(3) 0.042(2) Uani 0.348(13) 1 d D U P B 2
H68D H 0.452274 0.511383 0.321259 0.050 Uiso 0.348(13) 1 calc R U P B 2
C69D C 0.397(3) 0.619(3) 0.372(2) 0.065(3) Uani 0.348(13) 1 d . U P B 2
H69D H 0.412215 0.665691 0.335830 0.097 Uiso 0.348(13) 1 calc R U P B 2
H69E H 0.443306 0.614898 0.414462 0.097 Uiso 0.348(13) 1 calc R U P B 2
H69F H 0.341265 0.632225 0.395415 0.097 Uiso 0.348(13) 1 calc R U P B 2
C70D C 0.358(5) 0.555(3) 0.233(3) 0.068(3) Uani 0.348(13) 1 d . U P B 2
H70D H 0.309187 0.595288 0.233543 0.102 Uiso 0.348(13) 1 calc R U P B 2
H70E H 0.340173 0.502518 0.204938 0.102 Uiso 0.348(13) 1 calc R U P B 2
H70F H 0.407247 0.581594 0.206521 0.102 Uiso 0.348(13) 1 calc R U P B 2
C71 C 0.61313(18) 0.23783(19) 0.26266(16) 0.0268(6) Uani 1 1 d . . . . .
C72 C 0.6233(2) 0.1525(2) 0.28810(18) 0.0314(6) Uani 1 1 d . . . . .
C73 C 0.6257(2) 0.0883(2) 0.2308(2) 0.0407(8) Uani 1 1 d . . . . .
H73 H 0.632499 0.030247 0.247248 0.049 Uiso 1 1 calc R U . . .
C74 C 0.6185(2) 0.1063(3) 0.1511(2) 0.0455(9) Uani 1 1 d . . . . .
C75 C 0.6122(2) 0.1913(3) 0.12751(19) 0.0446(8) Uani 1 1 d . . . . .
H75 H 0.609598 0.204382 0.072582 0.053 Uiso 1 1 calc R U . . .
C76 C 0.6094(2) 0.2584(2) 0.18198(18) 0.0361(7) Uani 1 1 d . . . . .
C77 C 0.6285(2) 0.1287(2) 0.3754(2) 0.0397(7) Uani 1 1 d D . . . .
H77D H 0.595662 0.170879 0.407372 0.048 Uiso 0.170(9) 1 calc R U P C 2
H77 H 0.633402 0.183794 0.405769 0.048 Uiso 0.830(9) 1 calc R U P C 1
C78 C 0.5449(4) 0.0850(5) 0.3993(4) 0.0694(17) Uani 0.830(9) 1 d D . P C 1
H78A H 0.549968 0.070447 0.455697 0.104 Uiso 0.830(9) 1 calc R U P C 1
H78B H 0.535699 0.032357 0.368164 0.104 Uiso 0.830(9) 1 calc R U P C 1
H78C H 0.495180 0.123905 0.389478 0.104 Uiso 0.830(9) 1 calc R U P C 1
C79 C 0.7090(4) 0.0753(5) 0.3993(3) 0.0616(15) Uani 0.830(9) 1 d D . P C 1
H79A H 0.711894 0.067173 0.456808 0.092 Uiso 0.830(9) 1 calc R U P C 1
H79B H 0.761876 0.105194 0.383393 0.092 Uiso 0.830(9) 1 calc R U P C 1
H79C H 0.705055 0.019157 0.373073 0.092 Uiso 0.830(9) 1 calc R U P C 1
C78D C 0.594(2) 0.0362(16) 0.3867(17) 0.0694(17) Uani 0.170(9) 1 d D . P C 2
H78D H 0.575029 0.029444 0.440924 0.104 Uiso 0.170(9) 1 calc R U P C 2
H78E H 0.641013 -0.005036 0.377290 0.104 Uiso 0.170(9) 1 calc R U P C 2
H78F H 0.544533 0.025566 0.349213 0.104 Uiso 0.170(9) 1 calc R U P C 2
C79D C 0.7245(14) 0.124(2) 0.4035(17) 0.0616(15) Uani 0.170(9) 1 d D . P C 2
H79D H 0.729210 0.098322 0.456287 0.092 Uiso 0.170(9) 1 calc R U P C 2
H79E H 0.749111 0.182524 0.405782 0.092 Uiso 0.170(9) 1 calc R U P C 2
H79F H 0.756937 0.089373 0.366550 0.092 Uiso 0.170(9) 1 calc R U P C 2
C80 C 0.6144(3) 0.0326(3) 0.0914(3) 0.0656(13) Uani 1 1 d . . . . .
H80 H 0.644401 -0.018413 0.116520 0.079 Uiso 1 1 calc R U . . .
C81 C 0.5176(4) 0.0090(4) 0.0738(3) 0.0764(15) Uani 1 1 d . . . . .
H81A H 0.513850 -0.038820 0.036100 0.115 Uiso 1 1 calc R U . . .
H81B H 0.486423 0.058940 0.051030 0.115 Uiso 1 1 calc R U . . .
H81C H 0.490839 -0.007953 0.122992 0.115 Uiso 1 1 calc R U . . .
C82 C 0.6588(4) 0.0526(5) 0.0145(4) 0.102(2) Uani 1 1 d . . . . .
H82A H 0.660813 0.000372 -0.017835 0.153 Uiso 1 1 calc R U . . .
H82B H 0.718539 0.073074 0.026602 0.153 Uiso 1 1 calc R U . . .
H82C H 0.625431 0.097099 -0.014719 0.153 Uiso 1 1 calc R U . . .
C83 C 0.5988(3) 0.3505(3) 0.1542(2) 0.0464(8) Uani 1 1 d . . . . .
H83 H 0.614348 0.388614 0.200282 0.056 Uiso 1 1 calc R U . . .
C84 C 0.5038(4) 0.3691(4) 0.1283(4) 0.0806(16) Uani 1 1 d . . . . .
H84A H 0.498322 0.429148 0.111115 0.121 Uiso 1 1 calc R U . . .
H84B H 0.466161 0.359204 0.172824 0.121 Uiso 1 1 calc R U . . .
H84C H 0.485757 0.331068 0.084353 0.121 Uiso 1 1 calc R U . . .
C85 C 0.6594(4) 0.3736(4) 0.0881(3) 0.0775(15) Uani 1 1 d . . . . .
H85A H 0.650314 0.433838 0.072945 0.116 Uiso 1 1 calc R U . . .
H85B H 0.646383 0.336543 0.042214 0.116 Uiso 1 1 calc R U . . .
H85C H 0.720478 0.365197 0.106808 0.116 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1 1.674(3) . ?
P1 S1 1.9166(14) . ?
N1 C8 1.443(4) . ?
N1 C1 1.475(4) . ?
C1 C2 1.462(7) . ?
C1 C2D 1.620(16) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C7 1.3900 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C2D C3D 1.3900 . ?
C2D C7D 1.3900 . ?
C3D C4D 1.3900 . ?
C3D H3D 0.9500 . ?
C4D C5D 1.3900 . ?
C4D H4D 0.9500 . ?
C5D C6D 1.3900 . ?
C5D H5D 0.9500 . ?
C6D C7D 1.3900 . ?
C6D H6D 0.9500 . ?
C7D H7D 0.9500 . ?
C8 C13 1.390(4) . ?
C8 C9 1.422(4) . ?
C9 C10 1.400(5) . ?
C9 C14 1.491(4) . ?
C10 C11 1.379(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(4) . ?
C12 H12 0.9500 . ?
C13 C50 1.500(4) . ?
C14 C19 1.391(4) . ?
C14 C15 1.396(4) . ?
C15 C16 1.395(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(4) . ?
C16 C20 1.499(4) . ?
C17 C18 1.399(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.397(4) . ?
C18 C35 1.487(4) . ?
C19 H19 0.9500 . ?
C20 C25 1.403(5) . ?
C20 C21 1.407(5) . ?
C21 C22 1.393(5) . ?
C21 C26 1.520(5) . ?
C22 C23 1.391(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(6) . ?
C23 C29 1.528(5) . ?
C24 C25 1.394(5) . ?
C24 H24 0.9500 . ?
C25 C32 1.512(5) . ?
C26 C27 1.519(6) . ?
C26 C28 1.546(6) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.483(9) . ?
C29 C30 1.495(8) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.528(6) . ?
C32 C33 1.539(7) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.410(5) . ?
C35 C36 1.411(4) . ?
C36 C37 1.396(5) . ?
C36 C41 1.521(5) . ?
C37 C38 1.380(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.398(5) . ?
C38 C44 1.517(5) . ?
C39 C40 1.390(5) . ?
C39 H39 0.9500 . ?
C40 C47 1.519(5) . ?
C41 C42 1.522(6) . ?
C41 C43 1.523(7) . ?
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 C45 1.514(6) . ?
C44 C46 1.531(6) . ?
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 . ?
C47 C49 1.520(7) . ?
C47 C48 1.522(7) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.389(4) . ?
C50 C55 1.402(4) . ?
C51 C52 1.399(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.398(4) . ?
C52 C56 1.495(4) . ?
C53 C54 1.386(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.391(4) . ?
C54 C71 1.502(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.36(3) . ?
C56 C61D 1.37(4) . ?
C56 C61 1.46(2) . ?
C56 C57D 1.47(5) . ?
C57 C58 1.40(3) . ?
C57 C62 1.536(11) . ?
C58 C59 1.397(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.381(9) . ?
C59 C65 1.532(9) . ?
C60 C61 1.413(19) . ?
C60 H60 0.9500 . ?
C61 C68 1.506(10) . ?
C62 C63 1.46(4) . ?
C62 C64 1.47(3) . ?
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 C66 1.448(18) . ?
C65 C67 1.511(16) . ?
C65 H65 1.0000 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.49(3) . ?
C68 C70 1.50(3) . ?
C68 H68 1.0000 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C57D C58D 1.38(5) . ?
C57D C62D 1.520(18) . ?
C58D C59D 1.38(2) . ?
C58D H58D 0.9500 . ?
C59D C60D 1.358(19) . ?
C59D C65D 1.524(16) . ?
C60D C61D 1.39(4) . ?
C60D H60D 0.9500 . ?
C61D C68D 1.502(17) . ?
C62D C64D 1.59(6) . ?
C62D C63D 1.70(8) . ?
C62D H62D 1.0000 . ?
C63D H63D 0.9800 . ?
C63D H63E 0.9800 . ?
C63D H63F 0.9800 . ?
C64D H64D 0.9800 . ?
C64D H64E 0.9800 . ?
C64D H64F 0.9800 . ?
C65D C66D 1.19(4) . ?
C65D C67D 1.66(3) . ?
C65D H65D 1.0000 . ?
C66D H66D 0.9800 . ?
C66D H66E 0.9800 . ?
C66D H66F 0.9800 . ?
C67D H67D 0.9800 . ?
C67D H67E 0.9800 . ?
C67D H67F 0.9800 . ?
C68D C69D 1.60(6) . ?
C68D C70D 1.65(6) . ?
C68D H68D 1.0000 . ?
C69D H69D 0.9800 . ?
C69D H69E 0.9800 . ?
C69D H69F 0.9800 . ?
C70D H70D 0.9800 . ?
C70D H70E 0.9800 . ?
C70D H70F 0.9800 . ?
C71 C76 1.400(4) . ?
C71 C72 1.401(5) . ?
C72 C73 1.394(4) . ?
C72 C77 1.520(5) . ?
C73 C74 1.376(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.384(6) . ?
C74 C80 1.526(5) . ?
C75 C76 1.394(5) . ?
C75 H75 0.9500 . ?
C76 C83 1.514(5) . ?
C77 C78 1.518(7) . ?
C77 C79D 1.522(19) . ?
C77 C79 1.524(6) . ?
C77 C78D 1.548(19) . ?
C77 H77D 1.0000 . ?
C77 H77 1.0000 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C78D H78D 0.9800 . ?
C78D H78E 0.9800 . ?
C78D H78F 0.9800 . ?
C79D H79D 0.9800 . ?
C79D H79E 0.9800 . ?
C79D H79F 0.9800 . ?
C80 C82 1.526(9) . ?
C80 C81 1.540(7) . ?
C80 H80 1.0000 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.525(7) . ?
C83 C85 1.526(6) . ?
C83 H83 1.0000 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 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
N1 P1 S1 110.79(10) . . ?
C8 N1 C1 119.0(2) . . ?
C8 N1 P1 115.00(19) . . ?
C1 N1 P1 126.0(2) . . ?
C2 C1 N1 111.8(5) . . ?
N1 C1 C2D 117.9(12) . . ?
C2 C1 H1A 109.3 . . ?
N1 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
N1 C1 H1B 109.3 . . ?
H1A C1 H1B 107.9 . . ?
N1 C1 H1C 107.8 . . ?
C2D C1 H1C 107.8 . . ?
N1 C1 H1D 107.8 . . ?
C2D C1 H1D 107.8 . . ?
H1C C1 H1D 107.2 . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 119.1(6) . . ?
C7 C2 C1 120.9(6) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C3D C2D C7D 120.0 . . ?
C3D C2D C1 121.8(15) . . ?
C7D C2D C1 116.9(15) . . ?
C2D C3D C4D 120.0 . . ?
C2D C3D H3D 120.0 . . ?
C4D C3D H3D 120.0 . . ?
C5D C4D C3D 120.0 . . ?
C5D C4D H4D 120.0 . . ?
C3D C4D H4D 120.0 . . ?
C4D C5D C6D 120.0 . . ?
C4D C5D H5D 120.0 . . ?
C6D C5D H5D 120.0 . . ?
C7D C6D C5D 120.0 . . ?
C7D C6D H6D 120.0 . . ?
C5D C6D H6D 120.0 . . ?
C6D C7D C2D 120.0 . . ?
C6D C7D H7D 120.0 . . ?
C2D C7D H7D 120.0 . . ?
C13 C8 C9 120.4(3) . . ?
C13 C8 N1 120.4(2) . . ?
C9 C8 N1 119.1(2) . . ?
C10 C9 C8 118.1(3) . . ?
C10 C9 C14 117.7(3) . . ?
C8 C9 C14 124.3(3) . . ?
C11 C10 C9 121.5(3) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 119.7(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C13 120.9(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C8 C13 C12 119.4(3) . . ?
C8 C13 C50 123.9(3) . . ?
C12 C13 C50 116.6(2) . . ?
C19 C14 C15 118.7(3) . . ?
C19 C14 C9 119.1(3) . . ?
C15 C14 C9 122.1(3) . . ?
C16 C15 C14 121.4(3) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 118.5(3) . . ?
C15 C16 C20 120.3(3) . . ?
C17 C16 C20 121.2(2) . . ?
C16 C17 C18 121.4(2) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C19 C18 C17 118.4(3) . . ?
C19 C18 C35 120.4(3) . . ?
C17 C18 C35 121.2(2) . . ?
C14 C19 C18 121.5(3) . . ?
C14 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C25 C20 C21 119.3(3) . . ?
C25 C20 C16 120.8(3) . . ?
C21 C20 C16 119.8(3) . . ?
C22 C21 C20 119.3(3) . . ?
C22 C21 C26 119.8(3) . . ?
C20 C21 C26 120.8(3) . . ?
C23 C22 C21 121.6(4) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C22 118.3(3) . . ?
C24 C23 C29 120.7(4) . . ?
C22 C23 C29 120.9(4) . . ?
C23 C24 C25 122.2(3) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C24 C25 C20 119.2(3) . . ?
C24 C25 C32 119.1(3) . . ?
C20 C25 C32 121.7(3) . . ?
C27 C26 C21 114.1(3) . . ?
C27 C26 C28 110.3(4) . . ?
C21 C26 C28 109.3(3) . . ?
C27 C26 H26 107.6 . . ?
C21 C26 H26 107.6 . . ?
C28 C26 H26 107.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C30 113.2(6) . . ?
C31 C29 C23 110.9(4) . . ?
C30 C29 C23 112.7(4) . . ?
C31 C29 H29 106.5 . . ?
C30 C29 H29 106.5 . . ?
C23 C29 H29 106.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C32 C34 115.0(4) . . ?
C25 C32 C33 109.6(4) . . ?
C34 C32 C33 108.7(3) . . ?
C25 C32 H32 107.8 . . ?
C34 C32 H32 107.8 . . ?
C33 C32 H32 107.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 119.6(3) . . ?
C40 C35 C18 119.2(3) . . ?
C36 C35 C18 121.2(3) . . ?
C37 C36 C35 119.2(3) . . ?
C37 C36 C41 118.6(3) . . ?
C35 C36 C41 122.2(3) . . ?
C38 C37 C36 122.0(3) . . ?
C38 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
C37 C38 C39 118.2(3) . . ?
C37 C38 C44 120.3(3) . . ?
C39 C38 C44 121.6(3) . . ?
C40 C39 C38 122.1(3) . . ?
C40 C39 H39 119.0 . . ?
C38 C39 H39 119.0 . . ?
C39 C40 C35 119.0(3) . . ?
C39 C40 C47 119.3(3) . . ?
C35 C40 C47 121.7(3) . . ?
C36 C41 C42 110.7(4) . . ?
C36 C41 C43 112.0(3) . . ?
C42 C41 C43 110.0(4) . . ?
C36 C41 H41 108.0 . . ?
C42 C41 H41 108.0 . . ?
C43 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 . . ?
C45 C44 C38 111.2(3) . . ?
C45 C44 C46 111.4(4) . . ?
C38 C44 C46 111.1(3) . . ?
C45 C44 H44 107.6 . . ?
C38 C44 H44 107.6 . . ?
C46 C44 H44 107.6 . . ?
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 . . ?
C40 C47 C49 110.7(4) . . ?
C40 C47 C48 112.3(4) . . ?
C49 C47 C48 110.9(5) . . ?
C40 C47 H47 107.6 . . ?
C49 C47 H47 107.6 . . ?
C48 C47 H47 107.6 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C55 119.9(2) . . ?
C51 C50 C13 122.6(2) . . ?
C55 C50 C13 117.5(3) . . ?
C50 C51 C52 120.5(3) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C53 C52 C51 118.3(3) . . ?
C53 C52 C56 116.8(2) . . ?
C51 C52 C56 124.9(3) . . ?
C54 C53 C52 122.2(3) . . ?
C54 C53 H53 118.9 . . ?
C52 C53 H53 118.9 . . ?
C53 C54 C55 118.5(2) . . ?
C53 C54 C71 118.3(2) . . ?
C55 C54 C71 123.2(3) . . ?
C54 C55 C50 120.6(3) . . ?
C54 C55 H55 119.7 . . ?
C50 C55 H55 119.7 . . ?
C57 C56 C61 120.6(11) . . ?
C61D C56 C57D 118(2) . . ?
C57 C56 C52 123.2(10) . . ?
C61D C56 C52 125.1(13) . . ?
C61 C56 C52 115.6(7) . . ?
C57D C56 C52 116.9(19) . . ?
C56 C57 C58 119.2(13) . . ?
C56 C57 C62 121(2) . . ?
C58 C57 C62 119.8(18) . . ?
C59 C58 C57 122.6(12) . . ?
C59 C58 H58 118.7 . . ?
C57 C58 H58 118.7 . . ?
C60 C59 C58 118.3(8) . . ?
C60 C59 C65 120.4(7) . . ?
C58 C59 C65 121.1(7) . . ?
C59 C60 C61 121.5(9) . . ?
C59 C60 H60 119.2 . . ?
C61 C60 H60 119.2 . . ?
C60 C61 C56 117.7(10) . . ?
C60 C61 C68 118.9(14) . . ?
C56 C61 C68 123.4(15) . . ?
C63 C62 C64 109(2) . . ?
C63 C62 C57 111(3) . . ?
C64 C62 C57 115.7(19) . . ?
C63 C62 H62 106.8 . . ?
C64 C62 H62 106.8 . . ?
C57 C62 H62 106.8 . . ?
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 . . ?
C66 C65 C67 126.7(10) . . ?
C66 C65 C59 112.8(10) . . ?
C67 C65 C59 111.0(9) . . ?
C66 C65 H65 100.3 . . ?
C67 C65 H65 100.3 . . ?
C59 C65 H65 100.3 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 C70 112.1(17) . . ?
C69 C68 C61 111.6(18) . . ?
C70 C68 C61 104.8(19) . . ?
C69 C68 H68 109.4 . . ?
C70 C68 H68 109.4 . . ?
C61 C68 H68 109.4 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C58D C57D C56 121(3) . . ?
C58D C57D C62D 120(3) . . ?
C56 C57D C62D 119(4) . . ?
C59D C58D C57D 119(2) . . ?
C59D C58D H58D 120.4 . . ?
C57D C58D H58D 120.4 . . ?
C60D C59D C58D 117.6(16) . . ?
C60D C59D C65D 120.6(17) . . ?
C58D C59D C65D 121.6(17) . . ?
C59D C60D C61D 127(2) . . ?
C59D C60D H60D 116.7 . . ?
C61D C60D H60D 116.7 . . ?
C56 C61D C60D 117(2) . . ?
C56 C61D C68D 120(3) . . ?
C60D C61D C68D 123(3) . . ?
C57D C62D C64D 108(4) . . ?
C57D C62D C63D 101(5) . . ?
C64D C62D C63D 120(4) . . ?
C57D C62D H62D 109.2 . . ?
C64D C62D H62D 109.2 . . ?
C63D C62D H62D 109.2 . . ?
C62D C63D H63D 109.5 . . ?
C62D C63D H63E 109.5 . . ?
H63D C63D H63E 109.5 . . ?
C62D C63D H63F 109.5 . . ?
H63D C63D H63F 109.5 . . ?
H63E C63D H63F 109.5 . . ?
C62D C64D H64D 109.5 . . ?
C62D C64D H64E 109.5 . . ?
H64D C64D H64E 109.5 . . ?
C62D C64D H64F 109.5 . . ?
H64D C64D H64F 109.5 . . ?
H64E C64D H64F 109.5 . . ?
C66D C65D C59D 124(3) . . ?
C66D C65D C67D 120(2) . . ?
C59D C65D C67D 109.3(17) . . ?
C66D C65D H65D 98.9 . . ?
C59D C65D H65D 98.9 . . ?
C67D C65D H65D 98.9 . . ?
C65D C66D H66D 109.5 . . ?
C65D C66D H66E 109.5 . . ?
H66D C66D H66E 109.5 . . ?
C65D C66D H66F 109.5 . . ?
H66D C66D H66F 109.5 . . ?
H66E C66D H66F 109.5 . . ?
C65D C67D H67D 109.5 . . ?
C65D C67D H67E 109.5 . . ?
H67D C67D H67E 109.5 . . ?
C65D C67D H67F 109.5 . . ?
H67D C67D H67F 109.5 . . ?
H67E C67D H67F 109.5 . . ?
C61D C68D C69D 107(4) . . ?
C61D C68D C70D 128(4) . . ?
C69D C68D C70D 106(3) . . ?
C61D C68D H68D 104.3 . . ?
C69D C68D H68D 104.3 . . ?
C70D C68D H68D 104.3 . . ?
C68D C69D H69D 109.5 . . ?
C68D C69D H69E 109.5 . . ?
H69D C69D H69E 109.5 . . ?
C68D C69D H69F 109.5 . . ?
H69D C69D H69F 109.5 . . ?
H69E C69D H69F 109.5 . . ?
C68D C70D H70D 109.5 . . ?
C68D C70D H70E 109.5 . . ?
H70D C70D H70E 109.5 . . ?
C68D C70D H70F 109.5 . . ?
H70D C70D H70F 109.5 . . ?
H70E C70D H70F 109.5 . . ?
C76 C71 C72 121.0(3) . . ?
C76 C71 C54 119.3(3) . . ?
C72 C71 C54 119.6(2) . . ?
C73 C72 C71 118.1(3) . . ?
C73 C72 C77 119.9(3) . . ?
C71 C72 C77 121.9(3) . . ?
C74 C73 C72 122.2(3) . . ?
C74 C73 H73 118.9 . . ?
C72 C73 H73 118.9 . . ?
C73 C74 C75 118.5(3) . . ?
C73 C74 C80 119.6(4) . . ?
C75 C74 C80 121.8(4) . . ?
C74 C75 C76 122.0(3) . . ?
C74 C75 H75 119.0 . . ?
C76 C75 H75 119.0 . . ?
C75 C76 C71 118.1(3) . . ?
C75 C76 C83 120.6(3) . . ?
C71 C76 C83 121.2(3) . . ?
C78 C77 C72 111.1(4) . . ?
C72 C77 C79D 108.8(12) . . ?
C78 C77 C79 111.3(5) . . ?
C72 C77 C79 113.4(3) . . ?
C72 C77 C78D 110.1(11) . . ?
C79D C77 C78D 104.3(18) . . ?
C72 C77 H77D 111.1 . . ?
C79D C77 H77D 111.1 . . ?
C78D C77 H77D 111.1 . . ?
C78 C77 H77 106.9 . . ?
C72 C77 H77 106.9 . . ?
C79 C77 H77 106.9 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C78D H78D 109.5 . . ?
C77 C78D H78E 109.5 . . ?
H78D C78D H78E 109.5 . . ?
C77 C78D H78F 109.5 . . ?
H78D C78D H78F 109.5 . . ?
H78E C78D H78F 109.5 . . ?
C77 C79D H79D 109.5 . . ?
C77 C79D H79E 109.5 . . ?
H79D C79D H79E 109.5 . . ?
C77 C79D H79F 109.5 . . ?
H79D C79D H79F 109.5 . . ?
H79E C79D H79F 109.5 . . ?
C74 C80 C82 113.8(5) . . ?
C74 C80 C81 108.4(3) . . ?
C82 C80 C81 110.0(4) . . ?
C74 C80 H80 108.1 . . ?
C82 C80 H80 108.1 . . ?
C81 C80 H80 108.1 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C76 C83 C84 110.9(4) . . ?
C76 C83 C85 113.0(3) . . ?
C84 C83 C85 110.3(4) . . ?
C76 C83 H83 107.5 . . ?
C84 C83 H83 107.5 . . ?
C85 C83 H83 107.5 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 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
S1 P1 N1 C8 -175.19(17) . . . . ?
S1 P1 N1 C1 5.1(3) . . . . ?
C8 N1 C1 C2 67.0(5) . . . . ?
P1 N1 C1 C2 -113.3(5) . . . . ?
C8 N1 C1 C2D 71.8(11) . . . . ?
P1 N1 C1 C2D -108.5(11) . . . . ?
N1 C1 C2 C3 -87.6(6) . . . . ?
N1 C1 C2 C7 93.9(6) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 -178.5(9) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C1 C2 C7 C6 178.5(9) . . . . ?
N1 C1 C2D C3D -76.6(19) . . . . ?
N1 C1 C2D C7D 90.8(15) . . . . ?
C7D C2D C3D C4D 0.0 . . . . ?
C1 C2D C3D C4D 167(2) . . . . ?
C2D C3D C4D C5D 0.0 . . . . ?
C3D C4D C5D C6D 0.0 . . . . ?
C4D C5D C6D C7D 0.0 . . . . ?
C5D C6D C7D C2D 0.0 . . . . ?
C3D C2D C7D C6D 0.0 . . . . ?
C1 C2D C7D C6D -168(2) . . . . ?
C1 N1 C8 C13 59.1(4) . . . . ?
P1 N1 C8 C13 -120.6(2) . . . . ?
C1 N1 C8 C9 -122.3(3) . . . . ?
P1 N1 C8 C9 58.0(3) . . . . ?
C13 C8 C9 C10 2.2(4) . . . . ?
N1 C8 C9 C10 -176.4(3) . . . . ?
C13 C8 C9 C14 -178.6(3) . . . . ?
N1 C8 C9 C14 2.8(4) . . . . ?
C8 C9 C10 C11 -3.4(5) . . . . ?
C14 C9 C10 C11 177.4(3) . . . . ?
C9 C10 C11 C12 1.3(6) . . . . ?
C10 C11 C12 C13 2.0(6) . . . . ?
C9 C8 C13 C12 1.0(4) . . . . ?
N1 C8 C13 C12 179.6(3) . . . . ?
C9 C8 C13 C50 179.3(3) . . . . ?
N1 C8 C13 C50 -2.1(4) . . . . ?
C11 C12 C13 C8 -3.2(5) . . . . ?
C11 C12 C13 C50 178.4(3) . . . . ?
C10 C9 C14 C19 56.9(4) . . . . ?
C8 C9 C14 C19 -122.3(3) . . . . ?
C10 C9 C14 C15 -119.6(3) . . . . ?
C8 C9 C14 C15 61.2(4) . . . . ?
C19 C14 C15 C16 1.4(4) . . . . ?
C9 C14 C15 C16 178.0(3) . . . . ?
C14 C15 C16 C17 0.2(4) . . . . ?
C14 C15 C16 C20 -178.8(3) . . . . ?
C15 C16 C17 C18 -0.9(4) . . . . ?
C20 C16 C17 C18 178.0(3) . . . . ?
C16 C17 C18 C19 0.1(4) . . . . ?
C16 C17 C18 C35 177.8(3) . . . . ?
C15 C14 C19 C18 -2.2(4) . . . . ?
C9 C14 C19 C18 -178.9(3) . . . . ?
C17 C18 C19 C14 1.5(4) . . . . ?
C35 C18 C19 C14 -176.2(3) . . . . ?
C15 C16 C20 C25 -100.3(4) . . . . ?
C17 C16 C20 C25 80.8(4) . . . . ?
C15 C16 C20 C21 79.4(4) . . . . ?
C17 C16 C20 C21 -99.5(4) . . . . ?
C25 C20 C21 C22 2.1(5) . . . . ?
C16 C20 C21 C22 -177.6(3) . . . . ?
C25 C20 C21 C26 -175.3(3) . . . . ?
C16 C20 C21 C26 5.0(4) . . . . ?
C20 C21 C22 C23 -0.7(5) . . . . ?
C26 C21 C22 C23 176.7(3) . . . . ?
C21 C22 C23 C24 -1.4(6) . . . . ?
C21 C22 C23 C29 -179.1(4) . . . . ?
C22 C23 C24 C25 2.2(6) . . . . ?
C29 C23 C24 C25 180.0(4) . . . . ?
C23 C24 C25 C20 -0.9(5) . . . . ?
C23 C24 C25 C32 179.9(4) . . . . ?
C21 C20 C25 C24 -1.3(5) . . . . ?
C16 C20 C25 C24 178.4(3) . . . . ?
C21 C20 C25 C32 177.9(3) . . . . ?
C16 C20 C25 C32 -2.4(5) . . . . ?
C22 C21 C26 C27 36.4(5) . . . . ?
C20 C21 C26 C27 -146.2(4) . . . . ?
C22 C21 C26 C28 -87.6(4) . . . . ?
C20 C21 C26 C28 89.8(4) . . . . ?
C24 C23 C29 C31 -101.0(6) . . . . ?
C22 C23 C29 C31 76.7(7) . . . . ?
C24 C23 C29 C30 130.9(5) . . . . ?
C22 C23 C29 C30 -51.5(6) . . . . ?
C24 C25 C32 C34 -37.3(5) . . . . ?
C20 C25 C32 C34 143.5(4) . . . . ?
C24 C25 C32 C33 85.5(4) . . . . ?
C20 C25 C32 C33 -93.7(4) . . . . ?
C19 C18 C35 C40 70.7(4) . . . . ?
C17 C18 C35 C40 -106.9(3) . . . . ?
C19 C18 C35 C36 -109.9(3) . . . . ?
C17 C18 C35 C36 72.4(4) . . . . ?
C40 C35 C36 C37 -1.1(4) . . . . ?
C18 C35 C36 C37 179.5(3) . . . . ?
C40 C35 C36 C41 178.8(3) . . . . ?
C18 C35 C36 C41 -0.6(5) . . . . ?
C35 C36 C37 C38 0.9(5) . . . . ?
C41 C36 C37 C38 -179.0(3) . . . . ?
C36 C37 C38 C39 -0.9(5) . . . . ?
C36 C37 C38 C44 179.4(3) . . . . ?
C37 C38 C39 C40 1.2(5) . . . . ?
C44 C38 C39 C40 -179.1(3) . . . . ?
C38 C39 C40 C35 -1.5(5) . . . . ?
C38 C39 C40 C47 178.5(3) . . . . ?
C36 C35 C40 C39 1.4(5) . . . . ?
C18 C35 C40 C39 -179.2(3) . . . . ?
C36 C35 C40 C47 -178.6(3) . . . . ?
C18 C35 C40 C47 0.8(5) . . . . ?
C37 C36 C41 C42 63.1(4) . . . . ?
C35 C36 C41 C42 -116.8(4) . . . . ?
C37 C36 C41 C43 -60.0(5) . . . . ?
C35 C36 C41 C43 120.1(4) . . . . ?
C37 C38 C44 C45 -111.3(4) . . . . ?
C39 C38 C44 C45 68.9(5) . . . . ?
C37 C38 C44 C46 124.0(4) . . . . ?
C39 C38 C44 C46 -55.8(5) . . . . ?
C39 C40 C47 C49 69.6(5) . . . . ?
C35 C40 C47 C49 -110.4(4) . . . . ?
C39 C40 C47 C48 -54.9(6) . . . . ?
C35 C40 C47 C48 125.1(5) . . . . ?
C8 C13 C50 C51 63.6(4) . . . . ?
C12 C13 C50 C51 -118.1(3) . . . . ?
C8 C13 C50 C55 -117.4(3) . . . . ?
C12 C13 C50 C55 60.9(4) . . . . ?
C55 C50 C51 C52 -0.8(4) . . . . ?
C13 C50 C51 C52 178.2(3) . . . . ?
C50 C51 C52 C53 2.7(4) . . . . ?
C50 C51 C52 C56 -175.8(3) . . . . ?
C51 C52 C53 C54 -2.4(4) . . . . ?
C56 C52 C53 C54 176.2(3) . . . . ?
C52 C53 C54 C55 0.2(4) . . . . ?
C52 C53 C54 C71 -179.6(3) . . . . ?
C53 C54 C55 C50 1.8(4) . . . . ?
C71 C54 C55 C50 -178.5(3) . . . . ?
C51 C50 C55 C54 -1.5(4) . . . . ?
C13 C50 C55 C54 179.4(3) . . . . ?
C53 C52 C56 C57 76(2) . . . . ?
C51 C52 C56 C57 -106(2) . . . . ?
C53 C52 C56 C61D -97(4) . . . . ?
C51 C52 C56 C61D 81(4) . . . . ?
C53 C52 C56 C61 -95.8(15) . . . . ?
C51 C52 C56 C61 82.7(15) . . . . ?
C53 C52 C56 C57D 76(4) . . . . ?
C51 C52 C56 C57D -105(4) . . . . ?
C61 C56 C57 C58 1(5) . . . . ?
C52 C56 C57 C58 -170(2) . . . . ?
C61 C56 C57 C62 -177(3) . . . . ?
C52 C56 C57 C62 12(5) . . . . ?
C56 C57 C58 C59 -3(5) . . . . ?
C62 C57 C58 C59 175(3) . . . . ?
C57 C58 C59 C60 2(3) . . . . ?
C57 C58 C59 C65 178(3) . . . . ?
C58 C59 C60 C61 0(3) . . . . ?
C65 C59 C60 C61 -175.7(19) . . . . ?
C59 C60 C61 C56 -1(3) . . . . ?
C59 C60 C61 C68 179(2) . . . . ?
C57 C56 C61 C60 1(4) . . . . ?
C52 C56 C61 C60 172.4(18) . . . . ?
C57 C56 C61 C68 -180(3) . . . . ?
C52 C56 C61 C68 -8(3) . . . . ?
C56 C57 C62 C63 88(4) . . . . ?
C58 C57 C62 C63 -90(4) . . . . ?
C56 C57 C62 C64 -147(3) . . . . ?
C58 C57 C62 C64 35(5) . . . . ?
C60 C59 C65 C66 -109.9(13) . . . . ?
C58 C59 C65 C66 74.8(15) . . . . ?
C60 C59 C65 C67 101.3(14) . . . . ?
C58 C59 C65 C67 -74.0(17) . . . . ?
C60 C61 C68 C69 72(3) . . . . ?
C56 C61 C68 C69 -108(3) . . . . ?
C60 C61 C68 C70 -50(3) . . . . ?
C56 C61 C68 C70 131(3) . . . . ?
C61D C56 C57D C58D 2(10) . . . . ?
C52 C56 C57D C58D -172(5) . . . . ?
C61D C56 C57D C62D -176(6) . . . . ?
C52 C56 C57D C62D 10(8) . . . . ?
C56 C57D C58D C59D 4(10) . . . . ?
C62D C57D C58D C59D -178(5) . . . . ?
C57D C58D C59D C60D -8(7) . . . . ?
C57D C58D C59D C65D 177(5) . . . . ?
C58D C59D C60D C61D 7(6) . . . . ?
C65D C59D C60D C61D -178(4) . . . . ?
C57D C56 C61D C60D -3(8) . . . . ?
C52 C56 C61D C60D 171(3) . . . . ?
C57D C56 C61D C68D -178(6) . . . . ?
C52 C56 C61D C68D -4(7) . . . . ?
C59D C60D C61D C56 -2(8) . . . . ?
C59D C60D C61D C68D 173(4) . . . . ?
C58D C57D C62D C64D 45(8) . . . . ?
C56 C57D C62D C64D -137(6) . . . . ?
C58D C57D C62D C63D -81(8) . . . . ?
C56 C57D C62D C63D 97(7) . . . . ?
C60D C59D C65D C66D -104(3) . . . . ?
C58D C59D C65D C66D 71(4) . . . . ?
C60D C59D C65D C67D 46(3) . . . . ?
C58D C59D C65D C67D -139(3) . . . . ?
C56 C61D C68D C69D -106(5) . . . . ?
C60D C61D C68D C69D 79(6) . . . . ?
C56 C61D C68D C70D 126(6) . . . . ?
C60D C61D C68D C70D -49(8) . . . . ?
C53 C54 C71 C76 89.4(4) . . . . ?
C55 C54 C71 C76 -90.3(4) . . . . ?
C53 C54 C71 C72 -86.3(3) . . . . ?
C55 C54 C71 C72 94.0(4) . . . . ?
C76 C71 C72 C73 -2.7(5) . . . . ?
C54 C71 C72 C73 172.9(3) . . . . ?
C76 C71 C72 C77 179.3(3) . . . . ?
C54 C71 C72 C77 -5.1(5) . . . . ?
C71 C72 C73 C74 0.0(5) . . . . ?
C77 C72 C73 C74 178.0(3) . . . . ?
C72 C73 C74 C75 2.6(6) . . . . ?
C72 C73 C74 C80 -175.2(4) . . . . ?
C73 C74 C75 C76 -2.5(6) . . . . ?
C80 C74 C75 C76 175.2(4) . . . . ?
C74 C75 C76 C71 -0.1(5) . . . . ?
C74 C75 C76 C83 -177.5(4) . . . . ?
C72 C71 C76 C75 2.8(5) . . . . ?
C54 C71 C76 C75 -172.9(3) . . . . ?
C72 C71 C76 C83 -179.8(3) . . . . ?
C54 C71 C76 C83 4.6(5) . . . . ?
C73 C72 C77 C78 -70.8(5) . . . . ?
C71 C72 C77 C78 107.1(4) . . . . ?
C73 C72 C77 C79D 87.8(16) . . . . ?
C71 C72 C77 C79D -94.2(16) . . . . ?
C73 C72 C77 C79 55.5(5) . . . . ?
C71 C72 C77 C79 -126.6(4) . . . . ?
C73 C72 C77 C78D -25.9(15) . . . . ?
C71 C72 C77 C78D 152.0(15) . . . . ?
C73 C74 C80 C82 -145.9(5) . . . . ?
C75 C74 C80 C82 36.4(6) . . . . ?
C73 C74 C80 C81 91.3(5) . . . . ?
C75 C74 C80 C81 -86.4(6) . . . . ?
C75 C76 C83 C84 77.7(5) . . . . ?
C71 C76 C83 C84 -99.7(4) . . . . ?
C75 C76 C83 C85 -46.7(5) . . . . ?
C71 C76 C83 C85 135.9(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1A^a S1 0.99 2.69 3.279(4) 118.6 . yes

_refine_diff_density_max         0.377
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.046



####################################################################### 
# 
# 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_24343
_database_code_depnum_ccdc_archive 'CCDC 2444808'
loop_
_audit_author_name
_audit_author_address
'Maren Pink'
;Indiana University
United States of America
;
_audit_update_record             
;
2025-04-17 deposited with the CCDC.	2025-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C85 H108 N P Se +[solvent]'
_chemical_formula_sum            'C85 H108 N P Se +[solvent]'
_chemical_formula_weight         1253.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   15.2938(5)
_cell_length_b                   15.5419(6)
_cell_length_c                   16.9381(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.737(2)
_cell_angle_gamma                90
_cell_volume                     4021.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      68.05

_exptl_crystal_description       block
_exptl_crystal_colour            'light red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.035
_exptl_crystal_F_000             1348
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.251
_exptl_crystal_size_min          0.148
_exptl_absorpt_coefficient_mu    1.107
_shelx_estimated_absorpt_T_min   0.759
_shelx_estimated_absorpt_T_max   0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4924
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   
;
L. Krause, R. Herbst-Irmer, G.M. Sheldrick, D. Stalke:
Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination.
J. Appl. Cryst. (2015), 48, 3-10. doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement.device       'KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_details      
;  
 1 deg frames measured between 30 and 1 s, 
 detector distance 40 mm' 
;
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            49746
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_av_R_equivalents  0.0937
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.862
_diffrn_reflns_theta_max         68.366
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.953
_reflns_number_total             14027
_reflns_number_gt                12317
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.835
_reflns_Friedel_fraction_max     0.901
_reflns_Friedel_fraction_full    0.906

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'BIS v6.2.14 (Bruker_AXS, 2020)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2019)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
C. B. Hübschle, G. M. Sheldrick, B. Dittrich:
ShelXle: a Qt graphical user interface for SHELXL.
J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_publication_material  'APEX6 v2024.9-0 (Bruker AXS, 2024)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1425P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.12(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         14027
_refine_ls_number_parameters     876
_refine_ls_number_restraints     1009
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0696
_refine_ls_wR_factor_ref         0.1926
_refine_ls_wR_factor_gt          0.1836
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000


_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.071 0.087 0.374 18.6 0.0 ?
2 0.071 0.587 0.626 18.6 0.0 ?
3 0.389 0.198 0.850 229.8 49.6 '1 hexane'
4 0.611 0.698 0.150 229.8 49.5 '1 hexane'

_smtbx_masks_special_details     
;
Solvent (n-hexane, 50 e-, ca. 163 cubeAngstrom) partially lost
and disordered in large solvent accessible voids.
;


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
Se1 Se 0.60811(4) 0.39516(5) 0.73732(4) 0.0620(2) Uani 1 1 d . . . . .
P1 P 0.66690(7) 0.47315(8) 0.65650(9) 0.0402(3) Uani 1 1 d . . . . .
N1 N 0.7070(2) 0.4154(2) 0.5834(2) 0.0264(7) Uani 1 1 d . . . . .
C1 C 0.6971(3) 0.3209(3) 0.5714(3) 0.0361(10) Uani 1 1 d . . . . .
H1A H 0.656896 0.298026 0.610391 0.043 Uiso 0.62(3) 1 calc R U P A 1
H1B H 0.670173 0.310265 0.517983 0.043 Uiso 0.62(3) 1 calc R U P A 1
H1C H 0.679555 0.309610 0.515338 0.043 Uiso 0.38(3) 1 calc R U P A 2
H1D H 0.649875 0.299443 0.604173 0.043 Uiso 0.38(3) 1 calc R U P A 2
C2 C 0.7804(6) 0.2741(9) 0.5795(7) 0.0346(13) Uani 0.62(3) 1 d G U P A 1
C3 C 0.8334(8) 0.2668(10) 0.5154(8) 0.050(3) Uani 0.62(3) 1 d G . P A 1
H3 H 0.815083 0.290686 0.465763 0.060 Uiso 0.62(3) 1 calc R U P A 1
C4 C 0.9134(8) 0.2244(11) 0.5241(10) 0.074(4) Uani 0.62(3) 1 d G . P A 1
H4 H 0.949642 0.219380 0.480324 0.089 Uiso 0.62(3) 1 calc R U P A 1
C5 C 0.9402(7) 0.1894(10) 0.5968(11) 0.069(4) Uani 0.62(3) 1 d G . P A 1
H5 H 0.994859 0.160431 0.602676 0.083 Uiso 0.62(3) 1 calc R U P A 1
C6 C 0.8872(9) 0.1967(11) 0.6608(9) 0.052(3) Uani 0.62(3) 1 d G . P A 1
H6 H 0.905516 0.172787 0.710466 0.062 Uiso 0.62(3) 1 calc R U P A 1
C7 C 0.8072(8) 0.2391(11) 0.6521(8) 0.0429(19) Uani 0.62(3) 1 d G . P A 1
H7 H 0.770956 0.244093 0.695906 0.052 Uiso 0.62(3) 1 calc R U P A 1
C2D C 0.7836(11) 0.2701(15) 0.5935(12) 0.0346(13) Uani 0.38(3) 1 d G U P A 2
C3D C 0.8479(14) 0.2642(17) 0.5384(12) 0.050(3) Uani 0.38(3) 1 d G . P A 2
H3D H 0.838925 0.290155 0.487890 0.060 Uiso 0.38(3) 1 calc R U P A 2
C4D C 0.9252(13) 0.2202(19) 0.5572(14) 0.074(4) Uani 0.38(3) 1 d G . P A 2
H4D H 0.969112 0.216097 0.519604 0.089 Uiso 0.38(3) 1 calc R U P A 2
C5D C 0.9383(13) 0.1822(18) 0.6311(15) 0.069(4) Uani 0.38(3) 1 d G . P A 2
H5D H 0.991112 0.152098 0.644015 0.083 Uiso 0.38(3) 1 calc R U P A 2
C6D C 0.8740(17) 0.188(2) 0.6862(12) 0.052(3) Uani 0.38(3) 1 d G . P A 2
H6D H 0.882925 0.162156 0.736714 0.062 Uiso 0.38(3) 1 calc R U P A 2
C7D C 0.7967(15) 0.2321(19) 0.6674(12) 0.0429(19) Uani 0.38(3) 1 d G . P A 2
H7D H 0.752736 0.236214 0.705001 0.052 Uiso 0.38(3) 1 calc R U P A 2
C8 C 0.7560(2) 0.4642(2) 0.5280(3) 0.0244(8) Uani 1 1 d . . . . .
C9 C 0.8295(2) 0.5124(3) 0.5551(3) 0.0253(8) Uani 1 1 d . . . . .
C10 C 0.8725(3) 0.5630(3) 0.5013(3) 0.0384(11) Uani 1 1 d . . . . .
H10 H 0.920372 0.597887 0.519421 0.046 Uiso 1 1 calc R U . . .
C11 C 0.8466(3) 0.5634(4) 0.4212(4) 0.0443(12) Uani 1 1 d . . . . .
H11 H 0.877478 0.597073 0.384965 0.053 Uiso 1 1 calc R U . . .
C12 C 0.7759(3) 0.5146(3) 0.3952(3) 0.0376(10) Uani 1 1 d . . . . .
H12 H 0.759099 0.513761 0.340435 0.045 Uiso 1 1 calc R U . . .
C13 C 0.7284(2) 0.4662(2) 0.4480(3) 0.0281(8) Uani 1 1 d . . . . .
C14 C 0.8645(2) 0.5130(3) 0.6392(3) 0.0259(8) Uani 1 1 d . . . . .
C15 C 0.8954(2) 0.4387(3) 0.6767(3) 0.0300(9) Uani 1 1 d . . . . .
H15 H 0.892922 0.385450 0.649181 0.036 Uiso 1 1 calc R U . . .
C16 C 0.9308(3) 0.4415(3) 0.7556(3) 0.0293(9) Uani 1 1 d . . . . .
C17 C 0.9346(3) 0.5206(3) 0.7947(3) 0.0304(9) Uani 1 1 d . . . . .
H17 H 0.957819 0.523519 0.847708 0.036 Uiso 1 1 calc R U . . .
C18 C 0.9044(3) 0.5960(3) 0.7565(3) 0.0303(9) Uani 1 1 d . . . . .
C19 C 0.8709(2) 0.5909(3) 0.6799(3) 0.0295(9) Uani 1 1 d . . . . .
H19 H 0.851561 0.642043 0.653828 0.035 Uiso 1 1 calc R U . . .
C20 C 0.9654(3) 0.3611(3) 0.7938(3) 0.0322(9) Uani 1 1 d . . . . .
C21 C 1.0493(3) 0.3308(3) 0.7763(4) 0.0380(11) Uani 1 1 d . . . . .
C22 C 1.0791(4) 0.2537(3) 0.8100(4) 0.0503(14) Uani 1 1 d . . . . .
H22 H 1.134582 0.232242 0.796487 0.060 Uiso 1 1 calc R U . . .
C23 C 1.0304(4) 0.2065(3) 0.8630(4) 0.0481(13) Uani 1 1 d . . . . .
C24 C 0.9495(4) 0.2394(3) 0.8804(4) 0.0456(12) Uani 1 1 d . . . . .
H24 H 0.915626 0.209339 0.917016 0.055 Uiso 1 1 calc R U . . .
C25 C 0.9157(3) 0.3143(3) 0.8466(3) 0.0372(10) Uani 1 1 d . . . . .
C26 C 1.1076(3) 0.3820(4) 0.7236(4) 0.0478(13) Uani 1 1 d . . . . .
H26 H 1.068945 0.418027 0.687659 0.057 Uiso 1 1 calc R U . . .
C27 C 1.1647(5) 0.3271(5) 0.6722(6) 0.072(2) Uani 1 1 d . . . . .
H27A H 1.194201 0.364169 0.634984 0.108 Uiso 1 1 calc R U . . .
H27B H 1.128003 0.285215 0.642790 0.108 Uiso 1 1 calc R U . . .
H27C H 1.208500 0.296700 0.705799 0.108 Uiso 1 1 calc R U . . .
C28 C 1.1650(5) 0.4432(5) 0.7756(6) 0.073(2) Uani 1 1 d . . . . .
H28A H 1.202385 0.477213 0.741994 0.109 Uiso 1 1 calc R U . . .
H28B H 1.201642 0.409543 0.813172 0.109 Uiso 1 1 calc R U . . .
H28C H 1.127352 0.481901 0.804552 0.109 Uiso 1 1 calc R U . . .
C29 C 1.0649(5) 0.1237(4) 0.9007(5) 0.0713(19) Uani 1 1 d D . . . .
H29D H 1.009419 0.090482 0.891078 0.086 Uiso 0.168(19) 1 calc R U P B 2
H29 H 1.013972 0.096623 0.926018 0.086 Uiso 0.832(19) 1 calc R U P B 1
C30 C 1.0920(8) 0.0615(8) 0.8395(9) 0.078(4) Uani 0.832(19) 1 d D . P B 1
H30A H 1.113461 0.008620 0.865147 0.117 Uiso 0.832(19) 1 calc R U P B 1
H30B H 1.138589 0.087035 0.809343 0.117 Uiso 0.832(19) 1 calc R U P B 1
H30C H 1.041618 0.048114 0.803610 0.117 Uiso 0.832(19) 1 calc R U P B 1
C31 C 1.1308(9) 0.1423(7) 0.9664(9) 0.098(4) Uani 0.832(19) 1 d D . P B 1
H31A H 1.134085 0.093409 1.002956 0.148 Uiso 0.832(19) 1 calc R U P B 1
H31B H 1.113415 0.194030 0.994651 0.148 Uiso 0.832(19) 1 calc R U P B 1
H31C H 1.188300 0.151538 0.944540 0.148 Uiso 0.832(19) 1 calc R U P B 1
C30D C 1.119(5) 0.066(5) 0.853(4) 0.078(4) Uani 0.168(19) 1 d D . P B 2
H30D H 1.147785 0.023279 0.887475 0.117 Uiso 0.168(19) 1 calc R U P B 2
H30E H 1.163436 0.100623 0.827397 0.117 Uiso 0.168(19) 1 calc R U P B 2
H30F H 1.081560 0.037573 0.812598 0.117 Uiso 0.168(19) 1 calc R U P B 2
C31D C 1.066(5) 0.116(3) 0.9880(15) 0.098(4) Uani 0.168(19) 1 d D . P B 2
H31D H 1.095051 0.062557 1.004439 0.148 Uiso 0.168(19) 1 calc R U P B 2
H31E H 1.005998 0.116528 1.005447 0.148 Uiso 0.168(19) 1 calc R U P B 2
H31F H 1.098290 0.165177 1.011784 0.148 Uiso 0.168(19) 1 calc R U P B 2
C32 C 0.8268(3) 0.3469(4) 0.8700(4) 0.0490(13) Uani 1 1 d . . . . .
H32 H 0.802375 0.384729 0.826606 0.059 Uiso 1 1 calc R U . . .
C33 C 0.8361(5) 0.4009(5) 0.9460(5) 0.072(2) Uani 1 1 d . . . . .
H33A H 0.778096 0.419846 0.961064 0.109 Uiso 1 1 calc R U . . .
H33B H 0.872772 0.451259 0.936775 0.109 Uiso 1 1 calc R U . . .
H33C H 0.863354 0.365968 0.988617 0.109 Uiso 1 1 calc R U . . .
C34 C 0.7604(4) 0.2745(4) 0.8832(5) 0.0597(17) Uani 1 1 d . . . . .
H34A H 0.701932 0.299410 0.887438 0.090 Uiso 1 1 calc R U . . .
H34B H 0.777108 0.243650 0.932056 0.090 Uiso 1 1 calc R U . . .
H34C H 0.759876 0.234476 0.838500 0.090 Uiso 1 1 calc R U . . .
C35 C 0.9062(3) 0.6798(3) 0.8005(3) 0.0318(9) Uani 1 1 d . . . . .
C36 C 0.9847(3) 0.7230(3) 0.8174(3) 0.0344(10) Uani 1 1 d . . . . .
C37 C 0.9835(3) 0.8015(3) 0.8577(4) 0.0406(12) Uani 1 1 d . . . . .
H37 H 1.037171 0.830495 0.869797 0.049 Uiso 1 1 calc R U . . .
C38 C 0.9060(3) 0.8378(3) 0.8802(4) 0.0404(11) Uani 1 1 d . . . . .
C39 C 0.8286(3) 0.7941(3) 0.8630(4) 0.0430(12) Uani 1 1 d . . . . .
H39 H 0.775183 0.818352 0.878977 0.052 Uiso 1 1 calc R U . . .
C40 C 0.8263(3) 0.7154(3) 0.8230(3) 0.0379(11) Uani 1 1 d . . . . .
C41 C 1.0734(3) 0.6872(3) 0.7954(4) 0.0462(13) Uani 1 1 d . . . . .
H41 H 1.062712 0.632027 0.766171 0.055 Uiso 1 1 calc R U . . .
C42 C 1.1308(4) 0.6674(5) 0.8695(6) 0.077(2) Uani 1 1 d . . . . .
H42A H 1.189537 0.651003 0.854187 0.116 Uiso 1 1 calc R U . . .
H42B H 1.104999 0.619886 0.898484 0.116 Uiso 1 1 calc R U . . .
H42C H 1.134803 0.718524 0.903319 0.116 Uiso 1 1 calc R U . . .
C43 C 1.1198(5) 0.7489(5) 0.7408(7) 0.084(3) Uani 1 1 d . . . . .
H43A H 1.170569 0.720014 0.719606 0.126 Uiso 1 1 calc R U . . .
H43B H 1.139305 0.799939 0.770731 0.126 Uiso 1 1 calc R U . . .
H43C H 1.079250 0.766264 0.697161 0.126 Uiso 1 1 calc R U . . .
C44 C 0.9076(4) 0.9224(3) 0.9253(4) 0.0493(13) Uani 1 1 d . . . . .
H44 H 0.969223 0.944136 0.926778 0.059 Uiso 1 1 calc R U . . .
C45 C 0.8822(6) 0.9120(4) 1.0101(5) 0.0720(19) Uani 1 1 d . . . . .
H45A H 0.885070 0.967942 1.036747 0.108 Uiso 1 1 calc R U . . .
H45B H 0.922609 0.871816 1.037563 0.108 Uiso 1 1 calc R U . . .
H45C H 0.822403 0.889379 1.010897 0.108 Uiso 1 1 calc R U . . .
C46 C 0.8504(4) 0.9899(3) 0.8827(5) 0.0598(17) Uani 1 1 d . . . . .
H46A H 0.850685 1.042889 0.914083 0.090 Uiso 1 1 calc R U . . .
H46B H 0.790399 0.968255 0.875696 0.090 Uiso 1 1 calc R U . . .
H46C H 0.873525 1.002007 0.830834 0.090 Uiso 1 1 calc R U . . .
C47 C 0.7394(3) 0.6699(4) 0.8076(4) 0.0498(14) Uani 1 1 d . . . . .
H47 H 0.751598 0.611793 0.785199 0.060 Uiso 1 1 calc R U . . .
C48 C 0.6902(6) 0.6573(8) 0.8819(7) 0.094(3) Uani 1 1 d . . . . .
H48A H 0.631795 0.634248 0.868129 0.141 Uiso 1 1 calc R U . . .
H48B H 0.684661 0.712599 0.908944 0.141 Uiso 1 1 calc R U . . .
H48C H 0.722243 0.616733 0.916907 0.141 Uiso 1 1 calc R U . . .
C49 C 0.6833(5) 0.7192(5) 0.7467(7) 0.091(3) Uani 1 1 d . . . . .
H49A H 0.623239 0.723102 0.764255 0.137 Uiso 1 1 calc R U . . .
H49B H 0.683107 0.689052 0.695877 0.137 Uiso 1 1 calc R U . . .
H49C H 0.707154 0.777173 0.740716 0.137 Uiso 1 1 calc R U . . .
C50 C 0.6518(2) 0.4163(2) 0.4144(3) 0.0264(8) Uani 1 1 d . . . . .
C51 C 0.5664(3) 0.4321(3) 0.4353(3) 0.0300(9) Uani 1 1 d . . . . .
H51 H 0.555206 0.475055 0.473413 0.036 Uiso 1 1 calc R U . . .
C52 C 0.4971(2) 0.3849(3) 0.4003(3) 0.0282(8) Uani 1 1 d . . . . .
C53 C 0.5154(3) 0.3218(3) 0.3452(3) 0.0295(9) Uani 1 1 d . . . . .
H53 H 0.468492 0.289065 0.321861 0.035 Uiso 1 1 calc R U . . .
C54 C 0.6006(3) 0.3050(2) 0.3232(3) 0.0265(8) Uani 1 1 d . . . . .
C55 C 0.6685(3) 0.3538(3) 0.3573(3) 0.0283(8) Uani 1 1 d . . . . .
H55 H 0.726652 0.344809 0.341806 0.034 Uiso 1 1 calc R U . . .
C56 C 0.4017(2) 0.4004(3) 0.4145(3) 0.0340(9) Uani 1 1 d . U . . .
C57 C 0.3545(15) 0.3456(18) 0.4594(19) 0.0376(18) Uani 0.702(12) 1 d D U P C 1
C58 C 0.2625(9) 0.3572(9) 0.4614(12) 0.041(2) Uani 0.702(12) 1 d . U P C 1
H58 H 0.229441 0.318450 0.491515 0.050 Uiso 0.702(12) 1 calc R U P C 1
C59 C 0.2201(6) 0.4223(6) 0.4214(9) 0.043(2) Uani 0.702(12) 1 d D U P C 1
C60 C 0.2678(9) 0.4792(8) 0.3763(12) 0.043(2) Uani 0.702(12) 1 d . U P C 1
H60 H 0.239436 0.526806 0.350865 0.052 Uiso 0.702(12) 1 calc R U P C 1
C61 C 0.3586(11) 0.4658(12) 0.3685(7) 0.032(3) Uani 0.702(12) 1 d D U P C 1
C62 C 0.3996(11) 0.2753(16) 0.5094(17) 0.044(2) Uani 0.702(12) 1 d D U P C 1
H62 H 0.454896 0.261694 0.482812 0.053 Uiso 0.702(12) 1 calc R U P C 1
C63 C 0.4276(8) 0.3126(7) 0.5879(8) 0.067(2) Uani 0.702(12) 1 d . U P C 1
H63A H 0.466657 0.361593 0.580178 0.100 Uiso 0.702(12) 1 calc R U P C 1
H63B H 0.458583 0.268709 0.619955 0.100 Uiso 0.702(12) 1 calc R U P C 1
H63C H 0.375982 0.332023 0.615033 0.100 Uiso 0.702(12) 1 calc R U P C 1
C64 C 0.3500(8) 0.1913(7) 0.5128(9) 0.069(3) Uani 0.702(12) 1 d . U P C 1
H64A H 0.328935 0.174817 0.459393 0.104 Uiso 0.702(12) 1 calc R U P C 1
H64B H 0.299970 0.198240 0.546362 0.104 Uiso 0.702(12) 1 calc R U P C 1
H64C H 0.388856 0.146344 0.534940 0.104 Uiso 0.702(12) 1 calc R U P C 1
C65 C 0.1204(7) 0.4317(9) 0.4192(11) 0.064(3) Uani 0.702(12) 1 d D U P C 1
H65 H 0.114182 0.484081 0.385089 0.077 Uiso 0.702(12) 1 calc R U P C 1
C66 C 0.0905(11) 0.4667(12) 0.4916(13) 0.089(5) Uani 0.702(12) 1 d . U P C 1
H66A H 0.106216 0.527719 0.495231 0.134 Uiso 0.702(12) 1 calc R U P C 1
H66B H 0.118018 0.435548 0.536493 0.134 Uiso 0.702(12) 1 calc R U P C 1
H66C H 0.026724 0.460656 0.492350 0.134 Uiso 0.702(12) 1 calc R U P C 1
C67 C 0.0767(8) 0.3681(14) 0.3652(11) 0.098(5) Uani 0.702(12) 1 d . U P C 1
H67A H 0.105143 0.368101 0.314605 0.147 Uiso 0.702(12) 1 calc R U P C 1
H67B H 0.014855 0.383555 0.356481 0.147 Uiso 0.702(12) 1 calc R U P C 1
H67C H 0.081184 0.310688 0.388969 0.147 Uiso 0.702(12) 1 calc R U P C 1
C68 C 0.4073(13) 0.5305(19) 0.3199(19) 0.042(3) Uani 0.702(12) 1 d D U P C 1
H68 H 0.467375 0.508777 0.309981 0.050 Uiso 0.702(12) 1 calc R U P C 1
C69 C 0.412(3) 0.6188(18) 0.3569(14) 0.066(5) Uani 0.702(12) 1 d . U P C 1
H69A H 0.441458 0.658415 0.321435 0.100 Uiso 0.702(12) 1 d R U P C 1
H69B H 0.446104 0.615747 0.407521 0.100 Uiso 0.702(12) 1 d R U P C 1
H69C H 0.353272 0.639713 0.365660 0.100 Uiso 0.702(12) 1 d R U P C 1
C70 C 0.354(2) 0.539(2) 0.2431(11) 0.065(5) Uani 0.702(12) 1 d . U P C 1
H70A H 0.385683 0.575982 0.206833 0.097 Uiso 0.702(12) 1 d R U P C 1
H70B H 0.297484 0.565483 0.253094 0.097 Uiso 0.702(12) 1 d R U P C 1
H70C H 0.344935 0.482400 0.219316 0.097 Uiso 0.702(12) 1 d R U P C 1
C57D C 0.362(4) 0.337(4) 0.468(5) 0.0376(18) Uani 0.298(12) 1 d D U P C 2
C58D C 0.273(2) 0.336(3) 0.472(3) 0.041(2) Uani 0.298(12) 1 d . U P C 2
H58D H 0.246575 0.291722 0.501151 0.050 Uiso 0.298(12) 1 calc R U P C 2
C59D C 0.2202(18) 0.396(2) 0.435(3) 0.043(2) Uani 0.298(12) 1 d D U P C 2
C60D C 0.263(2) 0.458(3) 0.390(3) 0.043(2) Uani 0.298(12) 1 d . U P C 2
H60D H 0.226846 0.494245 0.357447 0.052 Uiso 0.298(12) 1 calc R U P C 2
C61D C 0.354(3) 0.471(3) 0.388(2) 0.032(3) Uani 0.298(12) 1 d D U P C 2
C62D C 0.416(3) 0.267(4) 0.511(4) 0.044(2) Uani 0.298(12) 1 d D U P C 2
H62D H 0.479419 0.273924 0.502028 0.053 Uiso 0.298(12) 1 calc R U P C 2
C63D C 0.397(2) 0.2765(19) 0.6003(18) 0.067(2) Uani 0.298(12) 1 d . U P C 2
H63D H 0.342996 0.246596 0.611319 0.100 Uiso 0.298(12) 1 calc R U P C 2
H63E H 0.391949 0.337632 0.613542 0.100 Uiso 0.298(12) 1 calc R U P C 2
H63F H 0.446036 0.251275 0.632257 0.100 Uiso 0.298(12) 1 calc R U P C 2
C64D C 0.381(2) 0.1746(18) 0.484(2) 0.069(3) Uani 0.298(12) 1 d . U P C 2
H64D H 0.318772 0.169970 0.492724 0.104 Uiso 0.298(12) 1 calc R U P C 2
H64E H 0.413391 0.130345 0.514760 0.104 Uiso 0.298(12) 1 calc R U P C 2
H64F H 0.391199 0.166566 0.427655 0.104 Uiso 0.298(12) 1 calc R U P C 2
C65D C 0.1206(18) 0.402(3) 0.438(3) 0.064(3) Uani 0.298(12) 1 d D U P C 2
H65D H 0.107207 0.339511 0.440248 0.077 Uiso 0.298(12) 1 calc R U P C 2
C66D C 0.084(3) 0.425(3) 0.499(3) 0.089(5) Uani 0.298(12) 1 d . U P C 2
H66D H 0.076056 0.374736 0.532508 0.134 Uiso 0.298(12) 1 calc R U P C 2
H66E H 0.027115 0.450519 0.484105 0.134 Uiso 0.298(12) 1 calc R U P C 2
H66F H 0.120827 0.467510 0.527392 0.134 Uiso 0.298(12) 1 calc R U P C 2
C67D C 0.074(2) 0.423(3) 0.349(3) 0.098(5) Uani 0.298(12) 1 d . U P C 2
H67D H 0.098134 0.476454 0.328089 0.147 Uiso 0.298(12) 1 calc R U P C 2
H67E H 0.010915 0.428298 0.352376 0.147 Uiso 0.298(12) 1 calc R U P C 2
H67F H 0.087046 0.375380 0.312594 0.147 Uiso 0.298(12) 1 calc R U P C 2
C68D C 0.392(4) 0.529(5) 0.325(5) 0.042(3) Uani 0.298(12) 1 d D U P C 2
H68D H 0.453696 0.507116 0.324918 0.050 Uiso 0.298(12) 1 calc R U P C 2
C69D C 0.405(7) 0.614(5) 0.377(4) 0.066(5) Uani 0.298(12) 1 d . U P C 2
H69D H 0.422799 0.661646 0.342977 0.100 Uiso 0.298(12) 1 d R U P C 2
H69E H 0.449303 0.604889 0.419239 0.100 Uiso 0.298(12) 1 d R U P C 2
H69F H 0.348922 0.629366 0.399875 0.100 Uiso 0.298(12) 1 d R U P C 2
C70D C 0.366(6) 0.537(6) 0.226(3) 0.065(5) Uani 0.298(12) 1 d . U P C 2
H70D H 0.314586 0.574317 0.217911 0.097 Uiso 0.298(12) 1 d R U P C 2
H70E H 0.352709 0.479830 0.204456 0.097 Uiso 0.298(12) 1 d R U P C 2
H70F H 0.415445 0.561860 0.199418 0.097 Uiso 0.298(12) 1 d R U P C 2
C71 C 0.6137(2) 0.2362(3) 0.2627(3) 0.0263(8) Uani 1 1 d . . . . .
C72 C 0.6240(3) 0.1500(3) 0.2874(3) 0.0300(9) Uani 1 1 d . . . . .
C73 C 0.6267(3) 0.0869(3) 0.2298(4) 0.0395(11) Uani 1 1 d . . . . .
H73 H 0.632917 0.028586 0.245970 0.047 Uiso 1 1 calc R U . . .
C74 C 0.6208(3) 0.1049(3) 0.1500(4) 0.0430(12) Uani 1 1 d . . . . .
C75 C 0.6134(3) 0.1915(4) 0.1274(4) 0.0437(12) Uani 1 1 d . . . . .
H75 H 0.609786 0.205506 0.072747 0.052 Uiso 1 1 calc R U . . .
C76 C 0.6111(3) 0.2568(3) 0.1820(3) 0.0340(9) Uani 1 1 d . . . . .
C77 C 0.6301(3) 0.1259(3) 0.3752(3) 0.0404(11) Uani 1 1 d D . . . .
H77D H 0.597572 0.168752 0.406590 0.049 Uiso 0.231(13) 1 calc R U P D 2
H77 H 0.634793 0.180851 0.405767 0.049 Uiso 0.769(13) 1 calc R U P D 1
C78 C 0.5469(7) 0.0812(7) 0.3989(7) 0.070(3) Uani 0.769(13) 1 d D . P D 1
H78A H 0.552257 0.066118 0.455095 0.104 Uiso 0.769(13) 1 calc R U P D 1
H78B H 0.537883 0.028777 0.367385 0.104 Uiso 0.769(13) 1 calc R U P D 1
H78C H 0.496873 0.119889 0.389481 0.104 Uiso 0.769(13) 1 calc R U P D 1
C79 C 0.7097(6) 0.0734(8) 0.3980(6) 0.064(2) Uani 0.769(13) 1 d D . P D 1
H79A H 0.711338 0.062135 0.454979 0.096 Uiso 0.769(13) 1 calc R U P D 1
H79B H 0.762393 0.105174 0.384745 0.096 Uiso 0.769(13) 1 calc R U P D 1
H79C H 0.707381 0.018728 0.369207 0.096 Uiso 0.769(13) 1 calc R U P D 1
C78D C 0.593(2) 0.0361(17) 0.387(2) 0.070(3) Uani 0.231(13) 1 d D . P D 2
H78D H 0.593785 0.022667 0.443269 0.104 Uiso 0.231(13) 1 calc R U P D 2
H78E H 0.628727 -0.006053 0.359692 0.104 Uiso 0.231(13) 1 calc R U P D 2
H78F H 0.532673 0.033846 0.364584 0.104 Uiso 0.231(13) 1 calc R U P D 2
C79D C 0.7239(14) 0.122(3) 0.404(2) 0.064(2) Uani 0.231(13) 1 d D . P D 2
H79D H 0.727608 0.126720 0.461764 0.096 Uiso 0.231(13) 1 calc R U P D 2
H79E H 0.755805 0.170390 0.381283 0.096 Uiso 0.231(13) 1 calc R U P D 2
H79F H 0.749685 0.067863 0.387792 0.096 Uiso 0.231(13) 1 calc R U P D 2
C80 C 0.6160(5) 0.0340(4) 0.0891(4) 0.0614(17) Uani 1 1 d . . . . .
H80 H 0.645220 -0.017615 0.113747 0.074 Uiso 1 1 calc R U . . .
C81 C 0.5205(5) 0.0102(5) 0.0709(5) 0.071(2) Uani 1 1 d . . . . .
H81A H 0.517510 -0.041612 0.037961 0.106 Uiso 1 1 calc R U . . .
H81B H 0.490796 0.057745 0.042697 0.106 Uiso 1 1 calc R U . . .
H81C H 0.491819 -0.000815 0.120450 0.106 Uiso 1 1 calc R U . . .
C82 C 0.6616(6) 0.0530(8) 0.0129(6) 0.093(3) Uani 1 1 d . . . . .
H82A H 0.670604 -0.000833 -0.015687 0.140 Uiso 1 1 calc R U . . .
H82B H 0.718330 0.080244 0.025607 0.140 Uiso 1 1 calc R U . . .
H82C H 0.625146 0.091893 -0.020236 0.140 Uiso 1 1 calc R U . . .
C83 C 0.5994(4) 0.3503(3) 0.1550(4) 0.0465(12) Uani 1 1 d . . . . .
H83 H 0.616099 0.387620 0.201396 0.056 Uiso 1 1 calc R U . . .
C84 C 0.5039(5) 0.3693(5) 0.1320(5) 0.075(2) Uani 1 1 d . . . . .
H84A H 0.497925 0.429686 0.115932 0.112 Uiso 1 1 calc R U . . .
H84B H 0.467940 0.358474 0.177295 0.112 Uiso 1 1 calc R U . . .
H84C H 0.484446 0.332051 0.087910 0.112 Uiso 1 1 calc R U . . .
C85 C 0.6598(6) 0.3732(5) 0.0897(6) 0.081(3) Uani 1 1 d . . . . .
H85A H 0.645748 0.431087 0.069961 0.122 Uiso 1 1 calc R U . . .
H85B H 0.651871 0.331624 0.046410 0.122 Uiso 1 1 calc R U . . .
H85C H 0.720650 0.371646 0.110452 0.122 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 P1 2.0662(15) . ?
P1 N1 1.669(4) . ?
N1 C8 1.444(6) . ?
N1 C1 1.490(5) . ?
C1 C2 1.467(10) . ?
C1 C2D 1.569(17) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C7 1.3900 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C2D C3D 1.3900 . ?
C2D C7D 1.3900 . ?
C3D C4D 1.3900 . ?
C3D H3D 0.9500 . ?
C4D C5D 1.3900 . ?
C4D H4D 0.9500 . ?
C5D C6D 1.3900 . ?
C5D H5D 0.9500 . ?
C6D C7D 1.3900 . ?
C6D H6D 0.9500 . ?
C7D H7D 0.9500 . ?
C8 C13 1.401(7) . ?
C8 C9 1.409(5) . ?
C9 C10 1.393(7) . ?
C9 C14 1.497(6) . ?
C10 C11 1.395(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.376(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.399(7) . ?
C12 H12 0.9500 . ?
C13 C50 1.495(5) . ?
C14 C15 1.391(6) . ?
C14 C19 1.394(6) . ?
C15 C16 1.417(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.397(6) . ?
C16 C20 1.492(6) . ?
C17 C18 1.406(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(7) . ?
C18 C35 1.499(6) . ?
C19 H19 0.9500 . ?
C20 C25 1.403(7) . ?
C20 C21 1.412(6) . ?
C21 C22 1.394(7) . ?
C21 C26 1.517(7) . ?
C22 C23 1.400(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(8) . ?
C23 C29 1.521(7) . ?
C24 C25 1.387(7) . ?
C24 H24 0.9500 . ?
C25 C32 1.522(7) . ?
C26 C27 1.522(9) . ?
C26 C28 1.542(10) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30D 1.48(2) . ?
C29 C31D 1.48(2) . ?
C29 C30 1.490(13) . ?
C29 C31 1.493(13) . ?
C29 H29D 1.0000 . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30D H30D 0.9800 . ?
C30D H30E 0.9800 . ?
C30D H30F 0.9800 . ?
C31D H31D 0.9800 . ?
C31D H31E 0.9800 . ?
C31D H31F 0.9800 . ?
C32 C33 1.538(11) . ?
C32 C34 1.538(7) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.392(6) . ?
C35 C40 1.411(6) . ?
C36 C37 1.398(7) . ?
C36 C41 1.528(7) . ?
C37 C38 1.384(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.383(7) . ?
C38 C44 1.521(7) . ?
C39 C40 1.397(7) . ?
C39 H39 0.9500 . ?
C40 C47 1.518(6) . ?
C41 C42 1.529(11) . ?
C41 C43 1.530(10) . ?
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 C45 1.514(11) . ?
C44 C46 1.526(8) . ?
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 . ?
C47 C48 1.510(12) . ?
C47 C49 1.517(11) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.390(6) . ?
C50 C55 1.403(6) . ?
C51 C52 1.398(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.391(6) . ?
C52 C56 1.509(5) . ?
C53 C54 1.396(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.389(6) . ?
C54 C71 1.502(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.37(2) . ?
C56 C61D 1.38(5) . ?
C56 C61 1.423(18) . ?
C56 C57D 1.49(5) . ?
C57 C58 1.42(2) . ?
C57 C62 1.527(12) . ?
C58 C59 1.363(13) . ?
C58 H58 0.9500 . ?
C59 C60 1.398(14) . ?
C59 C65 1.531(9) . ?
C60 C61 1.416(19) . ?
C60 H60 0.9500 . ?
C61 C68 1.518(13) . ?
C62 C63 1.49(3) . ?
C62 C64 1.51(3) . ?
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 C66 1.44(2) . ?
C65 C67 1.48(2) . ?
C65 H65 1.0000 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C70 1.51(4) . ?
C68 C69 1.51(4) . ?
C68 H68 1.0000 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C57D C58D 1.37(6) . ?
C57D C62D 1.525(19) . ?
C58D C59D 1.36(3) . ?
C58D H58D 0.9500 . ?
C59D C60D 1.41(4) . ?
C59D C65D 1.530(19) . ?
C60D C61D 1.41(5) . ?
C60D H60D 0.9500 . ?
C61D C68D 1.52(2) . ?
C62D C63D 1.56(8) . ?
C62D C64D 1.59(8) . ?
C62D H62D 1.0000 . ?
C63D H63D 0.9800 . ?
C63D H63E 0.9800 . ?
C63D H63F 0.9800 . ?
C64D H64D 0.9800 . ?
C64D H64E 0.9800 . ?
C64D H64F 0.9800 . ?
C65D C66D 1.24(6) . ?
C65D C67D 1.67(7) . ?
C65D H65D 1.0000 . ?
C66D H66D 0.9800 . ?
C66D H66E 0.9800 . ?
C66D H66F 0.9800 . ?
C67D H67D 0.9800 . ?
C67D H67E 0.9800 . ?
C67D H67F 0.9800 . ?
C68D C69D 1.60(10) . ?
C68D C70D 1.71(10) . ?
C68D H68D 1.0000 . ?
C69D H69D 0.9800 . ?
C69D H69E 0.9800 . ?
C69D H69F 0.9800 . ?
C70D H70D 0.9800 . ?
C70D H70E 0.9800 . ?
C70D H70F 0.9800 . ?
C71 C76 1.403(7) . ?
C71 C72 1.411(6) . ?
C72 C73 1.386(7) . ?
C72 C77 1.532(8) . ?
C73 C74 1.379(9) . ?
C73 H73 0.9500 . ?
C74 C75 1.403(8) . ?
C74 C80 1.507(8) . ?
C75 C76 1.374(8) . ?
C75 H75 0.9500 . ?
C76 C83 1.531(7) . ?
C77 C79D 1.493(19) . ?
C77 C79 1.500(9) . ?
C77 C78 1.521(10) . ?
C77 C78D 1.52(2) . ?
C77 H77D 1.0000 . ?
C77 H77 1.0000 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C78D H78D 0.9800 . ?
C78D H78E 0.9800 . ?
C78D H78F 0.9800 . ?
C79D H79D 0.9800 . ?
C79D H79E 0.9800 . ?
C79D H79F 0.9800 . ?
C80 C81 1.523(11) . ?
C80 C82 1.526(13) . ?
C80 H80 1.0000 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C85 1.518(9) . ?
C83 C84 1.522(10) . ?
C83 H83 1.0000 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 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
N1 P1 Se1 111.27(13) . . ?
C8 N1 C1 118.7(4) . . ?
C8 N1 P1 114.9(3) . . ?
C1 N1 P1 126.4(3) . . ?
C2 C1 N1 113.2(6) . . ?
N1 C1 C2D 112.6(9) . . ?
C2 C1 H1A 108.9 . . ?
N1 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
N1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
N1 C1 H1C 109.1 . . ?
C2D C1 H1C 109.1 . . ?
N1 C1 H1D 109.1 . . ?
C2D C1 H1D 109.1 . . ?
H1C C1 H1D 107.8 . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 120.3(7) . . ?
C7 C2 C1 119.7(7) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C3D C2D C7D 120.0 . . ?
C3D C2D C1 119.2(11) . . ?
C7D C2D C1 120.8(11) . . ?
C2D C3D C4D 120.0 . . ?
C2D C3D H3D 120.0 . . ?
C4D C3D H3D 120.0 . . ?
C5D C4D C3D 120.0 . . ?
C5D C4D H4D 120.0 . . ?
C3D C4D H4D 120.0 . . ?
C4D C5D C6D 120.0 . . ?
C4D C5D H5D 120.0 . . ?
C6D C5D H5D 120.0 . . ?
C7D C6D C5D 120.0 . . ?
C7D C6D H6D 120.0 . . ?
C5D C6D H6D 120.0 . . ?
C6D C7D C2D 120.0 . . ?
C6D C7D H7D 120.0 . . ?
C2D C7D H7D 120.0 . . ?
C13 C8 C9 120.2(4) . . ?
C13 C8 N1 119.9(3) . . ?
C9 C8 N1 119.9(4) . . ?
C10 C9 C8 118.7(4) . . ?
C10 C9 C14 117.4(4) . . ?
C8 C9 C14 123.8(4) . . ?
C9 C10 C11 121.2(4) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 119.5(5) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 121.0(5) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C8 119.3(4) . . ?
C12 C13 C50 117.2(4) . . ?
C8 C13 C50 123.5(4) . . ?
C15 C14 C19 118.7(4) . . ?
C15 C14 C9 121.9(4) . . ?
C19 C14 C9 119.3(4) . . ?
C14 C15 C16 120.8(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 118.7(4) . . ?
C17 C16 C20 121.7(4) . . ?
C15 C16 C20 119.6(4) . . ?
C16 C17 C18 120.7(4) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 119.0(4) . . ?
C19 C18 C35 121.1(4) . . ?
C17 C18 C35 119.8(4) . . ?
C18 C19 C14 122.1(4) . . ?
C18 C19 H19 118.9 . . ?
C14 C19 H19 118.9 . . ?
C25 C20 C21 119.1(4) . . ?
C25 C20 C16 121.2(4) . . ?
C21 C20 C16 119.7(4) . . ?
C22 C21 C20 118.9(5) . . ?
C22 C21 C26 120.1(5) . . ?
C20 C21 C26 120.9(4) . . ?
C21 C22 C23 122.6(5) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 H22 118.7 . . ?
C24 C23 C22 116.9(5) . . ?
C24 C23 C29 121.3(6) . . ?
C22 C23 C29 121.8(5) . . ?
C23 C24 C25 122.8(5) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 H24 118.6 . . ?
C24 C25 C20 119.7(5) . . ?
C24 C25 C32 119.4(5) . . ?
C20 C25 C32 120.8(4) . . ?
C21 C26 C27 114.3(5) . . ?
C21 C26 C28 108.8(5) . . ?
C27 C26 C28 110.3(6) . . ?
C21 C26 H26 107.8 . . ?
C27 C26 H26 107.8 . . ?
C28 C26 H26 107.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30D C29 C31D 121(3) . . ?
C30 C29 C31 116.3(9) . . ?
C30D C29 C23 118(3) . . ?
C31D C29 C23 118.1(19) . . ?
C30 C29 C23 111.0(8) . . ?
C31 C29 C23 111.0(6) . . ?
C30D C29 H29D 95.3 . . ?
C31D C29 H29D 95.3 . . ?
C23 C29 H29D 95.3 . . ?
C30 C29 H29 105.9 . . ?
C31 C29 H29 105.9 . . ?
C23 C29 H29 105.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C30D H30D 109.5 . . ?
C29 C30D H30E 109.5 . . ?
H30D C30D H30E 109.5 . . ?
C29 C30D H30F 109.5 . . ?
H30D C30D H30F 109.5 . . ?
H30E C30D H30F 109.5 . . ?
C29 C31D H31D 109.5 . . ?
C29 C31D H31E 109.5 . . ?
H31D C31D H31E 109.5 . . ?
C29 C31D H31F 109.5 . . ?
H31D C31D H31F 109.5 . . ?
H31E C31D H31F 109.5 . . ?
C25 C32 C33 110.6(5) . . ?
C25 C32 C34 113.5(5) . . ?
C33 C32 C34 108.2(6) . . ?
C25 C32 H32 108.1 . . ?
C33 C32 H32 108.1 . . ?
C34 C32 H32 108.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 120.3(4) . . ?
C36 C35 C18 121.1(4) . . ?
C40 C35 C18 118.6(4) . . ?
C35 C36 C37 119.4(4) . . ?
C35 C36 C41 122.7(4) . . ?
C37 C36 C41 117.9(4) . . ?
C38 C37 C36 121.4(4) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C39 C38 C37 118.6(5) . . ?
C39 C38 C44 121.6(5) . . ?
C37 C38 C44 119.8(5) . . ?
C38 C39 C40 122.2(5) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
C39 C40 C35 118.2(4) . . ?
C39 C40 C47 119.5(4) . . ?
C35 C40 C47 122.2(4) . . ?
C36 C41 C42 110.8(6) . . ?
C36 C41 C43 111.3(5) . . ?
C42 C41 C43 110.9(6) . . ?
C36 C41 H41 107.9 . . ?
C42 C41 H41 107.9 . . ?
C43 C41 H41 107.9 . . ?
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 . . ?
C45 C44 C38 112.6(5) . . ?
C45 C44 C46 110.8(6) . . ?
C38 C44 C46 111.2(5) . . ?
C45 C44 H44 107.3 . . ?
C38 C44 H44 107.3 . . ?
C46 C44 H44 107.3 . . ?
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 . . ?
C48 C47 C49 110.1(7) . . ?
C48 C47 C40 112.6(6) . . ?
C49 C47 C40 110.1(5) . . ?
C48 C47 H47 108.0 . . ?
C49 C47 H47 108.0 . . ?
C40 C47 H47 108.0 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C55 120.1(4) . . ?
C51 C50 C13 122.7(4) . . ?
C55 C50 C13 117.1(4) . . ?
C50 C51 C52 120.1(4) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C53 C52 C51 118.8(4) . . ?
C53 C52 C56 116.5(4) . . ?
C51 C52 C56 124.6(4) . . ?
C52 C53 C54 122.0(4) . . ?
C52 C53 H53 119.0 . . ?
C54 C53 H53 119.0 . . ?
C55 C54 C53 118.4(4) . . ?
C55 C54 C71 123.4(4) . . ?
C53 C54 C71 118.1(4) . . ?
C54 C55 C50 120.5(4) . . ?
C54 C55 H55 119.8 . . ?
C50 C55 H55 119.8 . . ?
C57 C56 C61 120.3(10) . . ?
C61D C56 C57D 120(3) . . ?
C57 C56 C52 121.8(9) . . ?
C61D C56 C52 124.8(17) . . ?
C61 C56 C52 117.0(7) . . ?
C57D C56 C52 115(2) . . ?
C56 C57 C58 118.9(12) . . ?
C56 C57 C62 121.1(18) . . ?
C58 C57 C62 120.0(17) . . ?
C59 C58 C57 122.0(13) . . ?
C59 C58 H58 119.0 . . ?
C57 C58 H58 119.0 . . ?
C58 C59 C60 119.6(9) . . ?
C58 C59 C65 122.1(10) . . ?
C60 C59 C65 118.1(9) . . ?
C59 C60 C61 119.8(11) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C60 C61 C56 119.0(11) . . ?
C60 C61 C68 117.5(14) . . ?
C56 C61 C68 122.9(15) . . ?
C63 C62 C64 115.1(17) . . ?
C63 C62 C57 109(2) . . ?
C64 C62 C57 115.1(18) . . ?
C63 C62 H62 105.7 . . ?
C64 C62 H62 105.7 . . ?
C57 C62 H62 105.7 . . ?
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 . . ?
C66 C65 C67 128.7(13) . . ?
C66 C65 C59 111.9(14) . . ?
C67 C65 C59 111.8(12) . . ?
C66 C65 H65 99.2 . . ?
C67 C65 H65 99.2 . . ?
C59 C65 H65 99.2 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C70 C68 C69 107(3) . . ?
C70 C68 C61 106(2) . . ?
C69 C68 C61 113(2) . . ?
C70 C68 H68 110.3 . . ?
C69 C68 H68 110.3 . . ?
C61 C68 H68 110.3 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C58D C57D C56 118(3) . . ?
C58D C57D C62D 119(4) . . ?
C56 C57D C62D 123(5) . . ?
C59D C58D C57D 123(3) . . ?
C59D C58D H58D 118.7 . . ?
C57D C58D H58D 118.7 . . ?
C58D C59D C60D 116(2) . . ?
C58D C59D C65D 127(3) . . ?
C60D C59D C65D 118(3) . . ?
C59D C60D C61D 127(3) . . ?
C59D C60D H60D 116.5 . . ?
C61D C60D H60D 116.5 . . ?
C56 C61D C60D 112(3) . . ?
C56 C61D C68D 119(4) . . ?
C60D C61D C68D 121(4) . . ?
C57D C62D C63D 107(5) . . ?
C57D C62D C64D 110(5) . . ?
C63D C62D C64D 107(4) . . ?
C57D C62D H62D 111.0 . . ?
C63D C62D H62D 111.0 . . ?
C64D C62D H62D 111.0 . . ?
C62D C63D H63D 109.5 . . ?
C62D C63D H63E 109.5 . . ?
H63D C63D H63E 109.5 . . ?
C62D C63D H63F 109.5 . . ?
H63D C63D H63F 109.5 . . ?
H63E C63D H63F 109.5 . . ?
C62D C64D H64D 109.5 . . ?
C62D C64D H64E 109.5 . . ?
H64D C64D H64E 109.5 . . ?
C62D C64D H64F 109.5 . . ?
H64D C64D H64F 109.5 . . ?
H64E C64D H64F 109.5 . . ?
C66D C65D C59D 122(4) . . ?
C66D C65D C67D 121(4) . . ?
C59D C65D C67D 111(3) . . ?
C66D C65D H65D 98.2 . . ?
C59D C65D H65D 98.2 . . ?
C67D C65D H65D 98.2 . . ?
C65D C66D H66D 109.5 . . ?
C65D C66D H66E 109.5 . . ?
H66D C66D H66E 109.5 . . ?
C65D C66D H66F 109.5 . . ?
H66D C66D H66F 109.5 . . ?
H66E C66D H66F 109.5 . . ?
C65D C67D H67D 109.5 . . ?
C65D C67D H67E 109.5 . . ?
H67D C67D H67E 109.5 . . ?
C65D C67D H67F 109.5 . . ?
H67D C67D H67F 109.5 . . ?
H67E C67D H67F 109.5 . . ?
C61D C68D C69D 99(6) . . ?
C61D C68D C70D 130(6) . . ?
C69D C68D C70D 119(6) . . ?
C61D C68D H68D 101.3 . . ?
C69D C68D H68D 101.3 . . ?
C70D C68D H68D 101.3 . . ?
C68D C69D H69D 109.5 . . ?
C68D C69D H69E 109.5 . . ?
H69D C69D H69E 109.5 . . ?
C68D C69D H69F 109.4 . . ?
H69D C69D H69F 109.5 . . ?
H69E C69D H69F 109.5 . . ?
C68D C70D H70D 109.5 . . ?
C68D C70D H70E 109.5 . . ?
H70D C70D H70E 109.5 . . ?
C68D C70D H70F 109.5 . . ?
H70D C70D H70F 109.5 . . ?
H70E C70D H70F 109.5 . . ?
C76 C71 C72 120.2(4) . . ?
C76 C71 C54 120.3(4) . . ?
C72 C71 C54 119.4(4) . . ?
C73 C72 C71 118.1(5) . . ?
C73 C72 C77 120.5(4) . . ?
C71 C72 C77 121.4(4) . . ?
C74 C73 C72 122.9(5) . . ?
C74 C73 H73 118.5 . . ?
C72 C73 H73 118.5 . . ?
C73 C74 C75 117.5(5) . . ?
C73 C74 C80 121.4(5) . . ?
C75 C74 C80 121.0(6) . . ?
C76 C75 C74 122.0(5) . . ?
C76 C75 H75 119.0 . . ?
C74 C75 H75 119.0 . . ?
C75 C76 C71 119.1(5) . . ?
C75 C76 C83 120.4(5) . . ?
C71 C76 C83 120.3(4) . . ?
C79 C77 C78 111.3(7) . . ?
C79D C77 C78D 106(2) . . ?
C79D C77 C72 109.8(15) . . ?
C79 C77 C72 113.2(6) . . ?
C78 C77 C72 110.8(6) . . ?
C78D C77 C72 110.1(15) . . ?
C79D C77 H77D 110.2 . . ?
C78D C77 H77D 110.2 . . ?
C72 C77 H77D 110.2 . . ?
C79 C77 H77 107.1 . . ?
C78 C77 H77 107.1 . . ?
C72 C77 H77 107.1 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C78D H78D 109.5 . . ?
C77 C78D H78E 109.5 . . ?
H78D C78D H78E 109.5 . . ?
C77 C78D H78F 109.5 . . ?
H78D C78D H78F 109.5 . . ?
H78E C78D H78F 109.5 . . ?
C77 C79D H79D 109.5 . . ?
C77 C79D H79E 109.5 . . ?
H79D C79D H79E 109.5 . . ?
C77 C79D H79F 109.5 . . ?
H79D C79D H79F 109.5 . . ?
H79E C79D H79F 109.5 . . ?
C74 C80 C81 109.3(5) . . ?
C74 C80 C82 115.3(7) . . ?
C81 C80 C82 110.4(7) . . ?
C74 C80 H80 107.1 . . ?
C81 C80 H80 107.1 . . ?
C82 C80 H80 107.1 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C85 C83 C84 112.1(6) . . ?
C85 C83 C76 111.9(5) . . ?
C84 C83 C76 111.0(5) . . ?
C85 C83 H83 107.1 . . ?
C84 C83 H83 107.1 . . ?
C76 C83 H83 107.1 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 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
Se1 P1 N1 C8 -174.8(2) . . . . ?
Se1 P1 N1 C1 4.9(4) . . . . ?
C8 N1 C1 C2 64.7(7) . . . . ?
P1 N1 C1 C2 -114.9(6) . . . . ?
C8 N1 C1 C2D 73.9(9) . . . . ?
P1 N1 C1 C2D -105.7(9) . . . . ?
N1 C1 C2 C3 -84.9(10) . . . . ?
N1 C1 C2 C7 93.3(9) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 178.2(11) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C1 C2 C7 C6 -178.2(11) . . . . ?
N1 C1 C2D C3D -82.9(16) . . . . ?
N1 C1 C2D C7D 96.5(15) . . . . ?
C7D C2D C3D C4D 0.0 . . . . ?
C1 C2D C3D C4D 179.4(18) . . . . ?
C2D C3D C4D C5D 0.0 . . . . ?
C3D C4D C5D C6D 0.0 . . . . ?
C4D C5D C6D C7D 0.0 . . . . ?
C5D C6D C7D C2D 0.0 . . . . ?
C3D C2D C7D C6D 0.0 . . . . ?
C1 C2D C7D C6D -179.4(18) . . . . ?
C1 N1 C8 C13 60.5(5) . . . . ?
P1 N1 C8 C13 -119.8(3) . . . . ?
C1 N1 C8 C9 -122.1(4) . . . . ?
P1 N1 C8 C9 57.6(4) . . . . ?
C13 C8 C9 C10 1.3(6) . . . . ?
N1 C8 C9 C10 -176.1(4) . . . . ?
C13 C8 C9 C14 -179.0(4) . . . . ?
N1 C8 C9 C14 3.6(6) . . . . ?
C8 C9 C10 C11 -3.0(7) . . . . ?
C14 C9 C10 C11 177.3(5) . . . . ?
C9 C10 C11 C12 1.6(8) . . . . ?
C10 C11 C12 C13 1.5(8) . . . . ?
C11 C12 C13 C8 -3.1(7) . . . . ?
C11 C12 C13 C50 179.0(5) . . . . ?
C9 C8 C13 C12 1.7(6) . . . . ?
N1 C8 C13 C12 179.1(4) . . . . ?
C9 C8 C13 C50 179.4(3) . . . . ?
N1 C8 C13 C50 -3.2(5) . . . . ?
C10 C9 C14 C15 -118.9(5) . . . . ?
C8 C9 C14 C15 61.5(5) . . . . ?
C10 C9 C14 C19 57.4(5) . . . . ?
C8 C9 C14 C19 -122.3(4) . . . . ?
C19 C14 C15 C16 1.7(6) . . . . ?
C9 C14 C15 C16 178.0(4) . . . . ?
C14 C15 C16 C17 -0.6(6) . . . . ?
C14 C15 C16 C20 -178.6(4) . . . . ?
C15 C16 C17 C18 -0.3(6) . . . . ?
C20 C16 C17 C18 177.7(4) . . . . ?
C16 C17 C18 C19 0.0(6) . . . . ?
C16 C17 C18 C35 177.9(4) . . . . ?
C17 C18 C19 C14 1.2(6) . . . . ?
C35 C18 C19 C14 -176.7(4) . . . . ?
C15 C14 C19 C18 -2.0(6) . . . . ?
C9 C14 C19 C18 -178.4(4) . . . . ?
C17 C16 C20 C25 81.5(6) . . . . ?
C15 C16 C20 C25 -100.5(6) . . . . ?
C17 C16 C20 C21 -98.9(6) . . . . ?
C15 C16 C20 C21 79.1(5) . . . . ?
C25 C20 C21 C22 2.2(8) . . . . ?
C16 C20 C21 C22 -177.4(5) . . . . ?
C25 C20 C21 C26 -176.2(5) . . . . ?
C16 C20 C21 C26 4.2(7) . . . . ?
C20 C21 C22 C23 -2.5(9) . . . . ?
C26 C21 C22 C23 176.0(6) . . . . ?
C21 C22 C23 C24 0.8(10) . . . . ?
C21 C22 C23 C29 -178.4(6) . . . . ?
C22 C23 C24 C25 1.4(9) . . . . ?
C29 C23 C24 C25 -179.5(6) . . . . ?
C23 C24 C25 C20 -1.6(9) . . . . ?
C23 C24 C25 C32 -179.0(6) . . . . ?
C21 C20 C25 C24 -0.3(7) . . . . ?
C16 C20 C25 C24 179.3(5) . . . . ?
C21 C20 C25 C32 177.1(5) . . . . ?
C16 C20 C25 C32 -3.4(7) . . . . ?
C22 C21 C26 C27 35.8(8) . . . . ?
C20 C21 C26 C27 -145.8(6) . . . . ?
C22 C21 C26 C28 -87.9(7) . . . . ?
C20 C21 C26 C28 90.5(6) . . . . ?
C24 C23 C29 C30D 146(4) . . . . ?
C22 C23 C29 C30D -35(4) . . . . ?
C24 C23 C29 C31D -52(3) . . . . ?
C22 C23 C29 C31D 127(3) . . . . ?
C24 C23 C29 C30 127.2(9) . . . . ?
C22 C23 C29 C30 -53.7(10) . . . . ?
C24 C23 C29 C31 -101.8(10) . . . . ?
C22 C23 C29 C31 77.4(11) . . . . ?
C24 C25 C32 C33 84.5(6) . . . . ?
C20 C25 C32 C33 -92.8(7) . . . . ?
C24 C25 C32 C34 -37.4(8) . . . . ?
C20 C25 C32 C34 145.3(6) . . . . ?
C19 C18 C35 C36 -108.6(5) . . . . ?
C17 C18 C35 C36 73.6(6) . . . . ?
C19 C18 C35 C40 69.9(7) . . . . ?
C17 C18 C35 C40 -107.9(5) . . . . ?
C40 C35 C36 C37 0.7(8) . . . . ?
C18 C35 C36 C37 179.2(5) . . . . ?
C40 C35 C36 C41 179.3(5) . . . . ?
C18 C35 C36 C41 -2.2(8) . . . . ?
C35 C36 C37 C38 -0.9(8) . . . . ?
C41 C36 C37 C38 -179.5(6) . . . . ?
C36 C37 C38 C39 0.9(9) . . . . ?
C36 C37 C38 C44 178.8(5) . . . . ?
C37 C38 C39 C40 -0.8(9) . . . . ?
C44 C38 C39 C40 -178.7(6) . . . . ?
C38 C39 C40 C35 0.7(9) . . . . ?
C38 C39 C40 C47 178.7(6) . . . . ?
C36 C35 C40 C39 -0.7(8) . . . . ?
C18 C35 C40 C39 -179.2(5) . . . . ?
C36 C35 C40 C47 -178.6(5) . . . . ?
C18 C35 C40 C47 2.9(8) . . . . ?
C35 C36 C41 C42 -115.2(6) . . . . ?
C37 C36 C41 C42 63.3(7) . . . . ?
C35 C36 C41 C43 120.8(7) . . . . ?
C37 C36 C41 C43 -60.6(8) . . . . ?
C39 C38 C44 C45 66.7(8) . . . . ?
C37 C38 C44 C45 -111.2(7) . . . . ?
C39 C38 C44 C46 -58.4(8) . . . . ?
C37 C38 C44 C46 123.8(6) . . . . ?
C39 C40 C47 C48 -53.4(9) . . . . ?
C35 C40 C47 C48 124.4(8) . . . . ?
C39 C40 C47 C49 69.9(8) . . . . ?
C35 C40 C47 C49 -112.3(7) . . . . ?
C12 C13 C50 C51 -117.3(5) . . . . ?
C8 C13 C50 C51 65.0(6) . . . . ?
C12 C13 C50 C55 60.1(5) . . . . ?
C8 C13 C50 C55 -117.6(5) . . . . ?
C55 C50 C51 C52 0.9(7) . . . . ?
C13 C50 C51 C52 178.3(4) . . . . ?
C50 C51 C52 C53 0.6(7) . . . . ?
C50 C51 C52 C56 -175.8(4) . . . . ?
C51 C52 C53 C54 -0.8(7) . . . . ?
C56 C52 C53 C54 175.9(4) . . . . ?
C52 C53 C54 C55 -0.6(7) . . . . ?
C52 C53 C54 C71 -179.4(4) . . . . ?
C53 C54 C55 C50 2.1(7) . . . . ?
C71 C54 C55 C50 -179.1(4) . . . . ?
C51 C50 C55 C54 -2.4(7) . . . . ?
C13 C50 C55 C54 -179.8(4) . . . . ?
C53 C52 C56 C57 76.8(19) . . . . ?
C51 C52 C56 C57 -106.7(19) . . . . ?
C53 C52 C56 C61D -106(2) . . . . ?
C51 C52 C56 C61D 70(2) . . . . ?
C53 C52 C56 C61 -92.6(8) . . . . ?
C51 C52 C56 C61 83.9(9) . . . . ?
C53 C52 C56 C57D 80(4) . . . . ?
C51 C52 C56 C57D -104(4) . . . . ?
C61 C56 C57 C58 -2(4) . . . . ?
C52 C56 C57 C58 -171(2) . . . . ?
C61 C56 C57 C62 -180(2) . . . . ?
C52 C56 C57 C62 11(4) . . . . ?
C56 C57 C58 C59 -1(4) . . . . ?
C62 C57 C58 C59 176(2) . . . . ?
C57 C58 C59 C60 1(3) . . . . ?
C57 C58 C59 C65 176(2) . . . . ?
C58 C59 C60 C61 4(3) . . . . ?
C65 C59 C60 C61 -171.7(16) . . . . ?
C59 C60 C61 C56 -7(2) . . . . ?
C59 C60 C61 C68 -179(2) . . . . ?
C57 C56 C61 C60 7(3) . . . . ?
C52 C56 C61 C60 176.3(12) . . . . ?
C57 C56 C61 C68 178(3) . . . . ?
C52 C56 C61 C68 -13(2) . . . . ?
C56 C57 C62 C63 87(3) . . . . ?
C58 C57 C62 C63 -91(3) . . . . ?
C56 C57 C62 C64 -143(3) . . . . ?
C58 C57 C62 C64 40(4) . . . . ?
C58 C59 C65 C66 76.9(19) . . . . ?
C60 C59 C65 C66 -107.6(17) . . . . ?
C58 C59 C65 C67 -76(2) . . . . ?
C60 C59 C65 C67 99.9(18) . . . . ?
C60 C61 C68 C70 -50(3) . . . . ?
C56 C61 C68 C70 138.7(19) . . . . ?
C60 C61 C68 C69 67(3) . . . . ?
C56 C61 C68 C69 -105(2) . . . . ?
C61D C56 C57D C58D 18(9) . . . . ?
C52 C56 C57D C58D -168(6) . . . . ?
C61D C56 C57D C62D -169(6) . . . . ?
C52 C56 C57D C62D 6(9) . . . . ?
C56 C57D C58D C59D -7(11) . . . . ?
C62D C57D C58D C59D 180(6) . . . . ?
C57D C58D C59D C60D 2(9) . . . . ?
C57D C58D C59D C65D -178(6) . . . . ?
C58D C59D C60D C61D -10(8) . . . . ?
C65D C59D C60D C61D 171(5) . . . . ?
C57D C56 C61D C60D -23(6) . . . . ?
C52 C56 C61D C60D 163(3) . . . . ?
C57D C56 C61D C68D -172(6) . . . . ?
C52 C56 C61D C68D 14(6) . . . . ?
C59D C60D C61D C56 20(7) . . . . ?
C59D C60D C61D C68D 169(6) . . . . ?
C58D C57D C62D C63D -61(9) . . . . ?
C56 C57D C62D C63D 126(7) . . . . ?
C58D C57D C62D C64D 55(9) . . . . ?
C56 C57D C62D C64D -119(7) . . . . ?
C58D C59D C65D C66D 71(7) . . . . ?
C60D C59D C65D C66D -109(5) . . . . ?
C58D C59D C65D C67D -136(5) . . . . ?
C60D C59D C65D C67D 43(6) . . . . ?
C56 C61D C68D C69D -115(6) . . . . ?
C60D C61D C68D C69D 98(7) . . . . ?
C56 C61D C68D C70D 104(7) . . . . ?
C60D C61D C68D C70D -43(10) . . . . ?
C55 C54 C71 C76 -89.0(5) . . . . ?
C53 C54 C71 C76 89.8(5) . . . . ?
C55 C54 C71 C72 94.3(5) . . . . ?
C53 C54 C71 C72 -86.9(5) . . . . ?
C76 C71 C72 C73 -3.4(6) . . . . ?
C54 C71 C72 C73 173.3(4) . . . . ?
C76 C71 C72 C77 177.9(4) . . . . ?
C54 C71 C72 C77 -5.4(6) . . . . ?
C71 C72 C73 C74 0.8(7) . . . . ?
C77 C72 C73 C74 179.5(5) . . . . ?
C72 C73 C74 C75 1.2(7) . . . . ?
C72 C73 C74 C80 -174.5(5) . . . . ?
C73 C74 C75 C76 -0.6(8) . . . . ?
C80 C74 C75 C76 175.1(5) . . . . ?
C74 C75 C76 C71 -2.0(7) . . . . ?
C74 C75 C76 C83 -177.6(5) . . . . ?
C72 C71 C76 C75 4.0(6) . . . . ?
C54 C71 C76 C75 -172.7(4) . . . . ?
C72 C71 C76 C83 179.6(4) . . . . ?
C54 C71 C76 C83 3.0(6) . . . . ?
C73 C72 C77 C79D 88.0(17) . . . . ?
C71 C72 C77 C79D -93.3(17) . . . . ?
C73 C72 C77 C79 55.0(8) . . . . ?
C71 C72 C77 C79 -126.4(7) . . . . ?
C73 C72 C77 C78 -70.9(7) . . . . ?
C71 C72 C77 C78 107.8(6) . . . . ?
C73 C72 C77 C78D -28.8(17) . . . . ?
C71 C72 C77 C78D 149.8(16) . . . . ?
C73 C74 C80 C81 89.6(7) . . . . ?
C75 C74 C80 C81 -86.0(8) . . . . ?
C73 C74 C80 C82 -145.4(7) . . . . ?
C75 C74 C80 C82 39.1(9) . . . . ?
C75 C76 C83 C85 -47.3(8) . . . . ?
C71 C76 C83 C85 137.1(6) . . . . ?
C75 C76 C83 C84 78.8(7) . . . . ?
C71 C76 C83 C84 -96.8(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1A^a Se1 0.99 2.76 3.384(6) 121.6 . yes

_refine_diff_density_max         0.889
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.082



####################################################################### 
# 
# 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_24338_sq
_database_code_depnum_ccdc_archive 'CCDC 2444807'
loop_
_audit_author_name
_audit_author_address
'Maren Pink'
;Indiana University
United States of America
;
_audit_update_record             
;
2025-04-17 deposited with the CCDC.	2025-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C91 H113 N P2 Se3'
_chemical_formula_sum            'C91 H113 N P2 Se3'
_chemical_formula_weight         1519.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   62.514(3)
_cell_length_b                   62.514(3)
_cell_length_c                   13.0812(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     44272(5)
_cell_formula_units_Z            18
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      67.49

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.026
_exptl_crystal_F_000             14364
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.405
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.154
_exptl_absorpt_coefficient_mu    1.939
_shelx_estimated_absorpt_T_min   0.507
_shelx_estimated_absorpt_T_max   0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4592
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   
;
L. Krause, R. Herbst-Irmer, G.M. Sheldrick, D. Stalke:
Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination.
J. Appl. Cryst. (2015), 48, 3-10. doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement.device       'KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_details      
;  
 1 deg frames measured between 50 and 2 s, 
 detector distance 40 mm' 
;
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            299590
_diffrn_reflns_av_unetI/netI     0.0843
_diffrn_reflns_av_R_equivalents  0.2780
_diffrn_reflns_limit_h_min       -75
_diffrn_reflns_limit_h_max       73
_diffrn_reflns_limit_k_min       -75
_diffrn_reflns_limit_k_max       75
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.448
_diffrn_reflns_theta_max         68.780
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             18088
_reflns_number_gt                10562
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service v8.5.1.2 (2024)'
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS, 2019)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
C. B. Hübschle, G. M. Sheldrick, B. Dittrich:
ShelXle: a Qt graphical user interface for SHELXL.
J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_publication_material  'APEX6 v2024.9-0 (Bruker AXS, 2024)'
_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)+(0.3259P)²+0.4000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18088
_refine_ls_number_parameters     1041
_refine_ls_number_restraints     1637
_refine_ls_R_factor_all          0.1712
_refine_ls_R_factor_gt           0.1382
_refine_ls_wR_factor_ref         0.4449
_refine_ls_wR_factor_gt          0.4005
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.55648(4) 0.64405(3) 0.04535(16) 0.1191(7) Uani 0.5485(14) 1 d . . P A
1
Se2 Se 0.50405(3) 0.59939(2) 0.13555(12) 0.0987(5) Uani 0.5485(14) 1 d . . P A
1
Se3 Se 0.55409(7) 0.58585(5) 0.1181(3) 0.1909(14) Uani 0.5485(14) 1 d . . P A 1
P1 P 0.52113(7) 0.64118(5) 0.1161(2) 0.0877(8) Uani 0.5485(14) 1 d . . P A 1
P2 P 0.53672(11) 0.60224(8) 0.0503(4) 0.1344(18) Uani 0.5485(14) 1 d . . P A 1
N1 N 0.52902(16) 0.65362(14) 0.2370(8) 0.0643(17) Uani 0.5485(14) 1 d . . P A 1
C1 C 0.5262(3) 0.5904(3) -0.0803(9) 0.136(5) Uani 0.5485(14) 1 d G U P A 1
C2 C 0.5295(3) 0.5719(3) -0.1232(11) 0.154(6) Uani 0.5485(14) 1 d G U P A 1
H2 H 0.537954 0.565346 -0.086099 0.185 Uiso 0.5485(14) 1 calc R U P A 1
C3 C 0.5204(3) 0.5630(3) -0.2203(12) 0.162(6) Uani 0.5485(14) 1 d G U P A 1
H3 H 0.522607 0.550393 -0.249666 0.194 Uiso 0.5485(14) 1 calc R U P A 1
C4 C 0.5080(3) 0.5727(3) -0.2746(10) 0.168(7) Uani 0.5485(14) 1 d G U P A 1
H4 H 0.501743 0.566593 -0.341020 0.201 Uiso 0.5485(14) 1 calc R U P A 1
C5 C 0.5047(3) 0.5912(3) -0.2317(13) 0.179(7) Uani 0.5485(14) 1 d G U P A 1
H5 H 0.496227 0.597745 -0.268807 0.215 Uiso 0.5485(14) 1 calc R U P A 1
C6 C 0.5138(3) 0.6001(3) -0.1346(13) 0.167(7) Uani 0.5485(14) 1 d G U P A 1
H6 H 0.511574 0.612699 -0.105240 0.200 Uiso 0.5485(14) 1 calc R U P A 1
C7 C 0.5440(2) 0.64949(17) 0.3122(9) 0.079(2) Uani 0.5485(14) 1 d . . P A 1
H7A H 0.559854 0.665039 0.321696 0.095 Uiso 0.5485(14) 1 calc R U P A 1
H7AB H 0.547716 0.636914 0.285312 0.095 Uiso 0.5485(14) 1 calc R U P A 1
C8 C 0.53159(16) 0.64119(17) 0.4122(6) 0.0858(9) Uani 0.5485(14) 1 d G . P A 1
C9 C 0.53086(16) 0.65718(15) 0.4841(6) 0.0858(9) Uani 0.5485(14) 1 d G . P A 1
H9 H 0.538844 0.674397 0.470466 0.103 Uiso 0.5485(14) 1 calc R U P A 1
C10 C 0.5185(2) 0.6480(2) 0.5760(6) 0.144(6) Uani 0.5485(14) 1 d G . P A 1
H10 H 0.517957 0.658896 0.625197 0.173 Uiso 0.5485(14) 1 calc R U P A 1
C11 C 0.5068(2) 0.6228(2) 0.5960(7) 0.171(8) Uani 0.5485(14) 1 d G . P A 1
H11 H 0.498295 0.616481 0.658812 0.205 Uiso 0.5485(14) 1 calc R U P A 1
C12 C 0.5075(2) 0.60679(16) 0.5240(9) 0.151(7) Uani 0.5485(14) 1 d G . P A 1
H12 H 0.499521 0.589568 0.537697 0.181 Uiso 0.5485(14) 1 calc R U P A 1
C13 C 0.5199(2) 0.61600(17) 0.4321(8) 0.1142(8) Uani 0.5485(14) 1 d G . P A 1
H13 H 0.520409 0.605069 0.382966 0.137 Uiso 0.5485(14) 1 calc R U P A 1
Se1D Se 0.51860(3) 0.62014(4) 0.4893(2) 0.1142(8) Uani 0.4515(14) 1 d . . P A 2
Se2D Se 0.57547(3) 0.65592(3) 0.40460(12) 0.0861(5) Uani 0.4515(14) 1 d . . P A
2
Se3D Se 0.55385(7) 0.58960(6) 0.4089(3) 0.1720(15) Uani 0.4515(14) 1 d . . P A
2
P1D P 0.54033(7) 0.65854(8) 0.4140(3) 0.0858(9) Uani 0.4515(14) 1 d . . P A 2
P2D P 0.55469(9) 0.61903(9) 0.4838(4) 0.1099(14) Uani 0.4515(14) 1 d . . P A 2
N1D N 0.52926(18) 0.65535(17) 0.2948(9) 0.0608(19) Uani 0.4515(14) 1 d . . P A
2
C1D C 0.5654(2) 0.6233(2) 0.6158(8) 0.110(4) Uani 0.4515(14) 1 d G . P A 2
C2D C 0.5679(3) 0.6431(2) 0.6734(9) 0.118(5) Uani 0.4515(14) 1 d G . P A 2
H2D H 0.562613 0.653787 0.646100 0.141 Uiso 0.4515(14) 1 calc R U P A 2
C3D C 0.5780(3) 0.6472(2) 0.7709(8) 0.117(5) Uani 0.4515(14) 1 d G . P A 2
H3D H 0.579693 0.660763 0.810254 0.141 Uiso 0.4515(14) 1 calc R U P A 2
C4D C 0.5857(3) 0.6316(3) 0.8108(7) 0.127(6) Uani 0.4515(14) 1 d G . P A 2
H4D H 0.592652 0.634421 0.877482 0.152 Uiso 0.4515(14) 1 calc R U P A 2
C5D C 0.5833(2) 0.6118(3) 0.7533(10) 0.122(5) Uani 0.4515(14) 1 d G . P A 2
H5D H 0.588532 0.601104 0.780558 0.146 Uiso 0.4515(14) 1 calc R U P A 2
C6D C 0.5731(2) 0.6077(2) 0.6558(9) 0.114(5) Uani 0.4515(14) 1 d G . P A 2
H6D H 0.571453 0.594128 0.616404 0.137 Uiso 0.4515(14) 1 calc R U P A 2
C7D C 0.5246(2) 0.63499(19) 0.2172(11) 0.075(2) Uani 0.4515(14) 1 d . . P A 2
H7DA H 0.530089 0.624119 0.248261 0.090 Uiso 0.4515(14) 1 calc R U P A 2
H7DB H 0.506527 0.624860 0.206249 0.090 Uiso 0.4515(14) 1 calc R U P A 2
C8D C 0.5359(2) 0.64261(18) 0.1213(6) 0.0877(8) Uani 0.4515(14) 1 d G . P A 2
C9D C 0.52561(16) 0.64872(18) 0.0403(7) 0.0877(8) Uani 0.4515(14) 1 d G . P A 2
H9D H 0.509929 0.647507 0.047949 0.105 Uiso 0.4515(14) 1 calc R U P A 2
C10D C 0.5382(2) 0.6566(2) -0.0519(6) 0.106(4) Uani 0.4515(14) 1 d G . P A 2
H10D H 0.531190 0.660788 -0.107280 0.127 Uiso 0.4515(14) 1 calc R U P A 2
C11D C 0.5612(2) 0.6584(2) -0.0631(8) 0.122(5) Uani 0.4515(14) 1 d G . P A 2
H11D H 0.569819 0.663780 -0.126092 0.146 Uiso 0.4515(14) 1 calc R U P A 2
C12D C 0.57151(17) 0.6523(2) 0.0180(10) 0.102(4) Uani 0.4515(14) 1 d G . P A 2
H12D H 0.587189 0.653492 0.010327 0.123 Uiso 0.4515(14) 1 calc R U P A 2
C13D C 0.5589(2) 0.6444(2) 0.1102(9) 0.1191(7) Uani 0.4515(14) 1 d G . P A 2
H13D H 0.565929 0.640212 0.165558 0.143 Uiso 0.4515(14) 1 calc R U P A 2
C14 C 0.52235(9) 0.67271(8) 0.2580(3) 0.0613(9) Uani 1 1 d . . . . .
C15 C 0.54062(8) 0.69789(8) 0.2617(3) 0.0574(9) Uani 1 1 d . . . . .
C16 C 0.53322(11) 0.71539(10) 0.2629(5) 0.0808(14) Uani 1 1 d . . . . .
H16 H 0.545376 0.732388 0.267639 0.097 Uiso 1 1 calc R U . . .
C17 C 0.50898(13) 0.70884(12) 0.2575(7) 0.101(2) Uani 1 1 d . . . . .
H17 H 0.504416 0.721229 0.258968 0.121 Uiso 1 1 calc R U . . .
C18 C 0.49114(11) 0.68454(11) 0.2499(6) 0.0843(16) Uani 1 1 d . . . . .
H18 H 0.474325 0.680252 0.243160 0.101 Uiso 1 1 calc R U . . .
C19 C 0.49730(9) 0.66591(8) 0.2520(3) 0.0614(10) Uani 1 1 d . . . . .
C20 C 0.56799(9) 0.70753(8) 0.2658(3) 0.0611(9) Uani 1 1 d . . . . .
C21 C 0.58033(9) 0.70305(8) 0.1885(3) 0.0615(9) Uani 1 1 d . . . . .
H21 H 0.571200 0.692235 0.134094 0.074 Uiso 1 1 calc R U . . .
C22 C 0.60606(9) 0.71425(9) 0.1894(3) 0.0610(9) Uani 1 1 d . . . . .
C23 C 0.61894(9) 0.72985(9) 0.2702(4) 0.0661(10) Uani 1 1 d . . . . .
H23 H 0.636431 0.737450 0.272056 0.079 Uiso 1 1 calc R U . . .
C24 C 0.60678(9) 0.73460(9) 0.3488(3) 0.0635(10) Uani 1 1 d . . . . .
C25 C 0.58114(9) 0.72308(9) 0.3455(3) 0.0622(10) Uani 1 1 d . . . . .
H25 H 0.572550 0.725949 0.398784 0.075 Uiso 1 1 calc R U . . .
C26 C 0.61998(9) 0.71046(9) 0.1045(4) 0.0653(10) Uani 1 1 d . . . . .
C27 C 0.62951(12) 0.69456(11) 0.1187(5) 0.0797(13) Uani 1 1 d . . . . .
C28 C 0.64278(14) 0.69201(14) 0.0373(5) 0.0933(17) Uani 1 1 d . . . . .
H28 H 0.648986 0.680998 0.045323 0.112 Uiso 1 1 calc R U . . .
C29 C 0.64719(15) 0.70464(16) -0.0530(5) 0.0990(19) Uani 1 1 d . . . . .
C30 C 0.63768(14) 0.72011(16) -0.0642(5) 0.0967(19) Uani 1 1 d . . . . .
H30 H 0.640485 0.728871 -0.126718 0.116 Uiso 1 1 calc R U . . .
C31 C 0.62399(11) 0.72356(12) 0.0124(4) 0.0749(12) Uani 1 1 d . . . . .
C32 C 0.62685(14) 0.68133(10) 0.2174(5) 0.106(2) Uani 1 1 d D . . . .
H32 H 0.613279 0.681384 0.257709 0.128 Uiso 1 1 calc R U . . .
C33 C 0.65071(17) 0.69459(15) 0.2804(6) 0.133(3) Uani 1 1 d D . . . .
H33A H 0.648958 0.684980 0.342174 0.199 Uiso 1 1 d R U . . .
H33B H 0.653777 0.711031 0.299702 0.199 Uiso 1 1 d R U . . .
H33C H 0.664608 0.696211 0.239670 0.199 Uiso 1 1 d R U . . .
C34 C 0.6202(2) 0.65440(12) 0.2008(8) 0.140(4) Uani 1 1 d D . . . .
H34A H 0.614279 0.645263 0.265181 0.209 Uiso 1 1 d R U . . .
H34B H 0.634809 0.653877 0.177522 0.209 Uiso 1 1 d R U . . .
H34C H 0.607159 0.646859 0.149027 0.209 Uiso 1 1 d R U . . .
C35 C 0.6598(3) 0.7023(4) -0.1522(13) 0.120(4) Uani 0.566(12) 1 d D . P B 1
H35 H 0.665011 0.717196 -0.196417 0.145 Uiso 0.566(12) 1 calc R U P B 1
C36 C 0.6413(5) 0.6785(4) -0.2117(18) 0.134(7) Uani 0.566(12) 1 d D . P B 1
H36A H 0.647693 0.685328 -0.279560 0.202 Uiso 0.566(12) 1 d R U P B 1
H36B H 0.623707 0.673495 -0.208058 0.202 Uiso 0.566(12) 1 d R U P B 1
H36C H 0.643267 0.664168 -0.199371 0.202 Uiso 0.566(12) 1 d R U P B 1
C37 C 0.6824(3) 0.7003(4) -0.1220(13) 0.137(4) Uani 0.566(12) 1 d D . P B 1
H37A H 0.693977 0.706813 -0.179367 0.206 Uiso 0.566(12) 1 d R U P B 1
H37B H 0.677178 0.682878 -0.111394 0.206 Uiso 0.566(12) 1 d R U P B 1
H37C H 0.690459 0.709695 -0.059940 0.206 Uiso 0.566(12) 1 d R U P B 1
C35D C 0.6658(4) 0.7016(5) -0.1213(13) 0.120(4) Uani 0.434(12) 1 d D . P B 2
H35D H 0.669209 0.689399 -0.086479 0.145 Uiso 0.434(12) 1 calc R U P B 2
C36D C 0.6519(7) 0.6895(6) -0.218(2) 0.134(7) Uani 0.434(12) 1 d D . P B 2
H36D H 0.659656 0.688292 -0.281090 0.202 Uiso 0.434(12) 1 d R U P B 2
H36E H 0.639405 0.694071 -0.234547 0.202 Uiso 0.434(12) 1 d R U P B 2
H36F H 0.644078 0.673595 -0.182501 0.202 Uiso 0.434(12) 1 d R U P B 2
C37D C 0.6901(4) 0.7257(5) -0.1267(17) 0.137(4) Uani 0.434(12) 1 d D . P B 2
H37D H 0.701633 0.719894 -0.142374 0.206 Uiso 0.434(12) 1 d R U P B 2
H37E H 0.692411 0.731496 -0.055747 0.206 Uiso 0.434(12) 1 d R U P B 2
H37F H 0.693161 0.739344 -0.172715 0.206 Uiso 0.434(12) 1 d R U P B 2
C38 C 0.61450(13) 0.74118(13) -0.0049(4) 0.0895(16) Uani 1 1 d D . . . .
H38D H 0.607222 0.742012 0.062001 0.107 Uiso 0.45(3) 1 calc R U P C 2
H38 H 0.602414 0.738732 0.050259 0.107 Uiso 0.55(3) 1 calc R U P C 1
C39 C 0.6021(5) 0.7385(6) -0.1091(13) 0.123(6) Uani 0.55(3) 1 d D . P C 1
H39A H 0.598222 0.751760 -0.117342 0.185 Uiso 0.55(3) 1 d R U P C 1
H39B H 0.586845 0.722456 -0.113531 0.185 Uiso 0.55(3) 1 d R U P C 1
H39C H 0.613465 0.739672 -0.163352 0.185 Uiso 0.55(3) 1 d R U P C 1
C40 C 0.6373(7) 0.7673(4) 0.006(4) 0.147(7) Uani 0.55(3) 1 d D . P C 1
H40A H 0.632598 0.779779 -0.009094 0.220 Uiso 0.55(3) 1 d R U P C 1
H40B H 0.650235 0.769231 -0.041910 0.220 Uiso 0.55(3) 1 d R U P C 1
H40C H 0.643607 0.769558 0.076035 0.220 Uiso 0.55(3) 1 d R U P C 1
C39D C 0.5926(4) 0.7297(7) -0.080(2) 0.123(6) Uani 0.45(3) 1 d D . P C 2
H39D H 0.582525 0.737600 -0.071099 0.185 Uiso 0.45(3) 1 d R U P C 2
H39E H 0.582421 0.711954 -0.067727 0.185 Uiso 0.45(3) 1 d R U P C 2
H39F H 0.599010 0.732528 -0.150253 0.185 Uiso 0.45(3) 1 d R U P C 2
C40D C 0.6336(8) 0.7679(5) -0.031(5) 0.147(7) Uani 0.45(3) 1 d D . P C 2
H40D H 0.635009 0.770078 -0.104930 0.220 Uiso 0.45(3) 1 d R U P C 2
H40E H 0.649651 0.771958 -0.001879 0.220 Uiso 0.45(3) 1 d R U P C 2
H40F H 0.628269 0.778946 -0.001160 0.220 Uiso 0.45(3) 1 d R U P C 2
C41 C 0.62083(10) 0.75258(11) 0.4319(4) 0.0744(12) Uani 1 1 d . . . . .
C42 C 0.62791(14) 0.77777(12) 0.4202(5) 0.0917(17) Uani 1 1 d . . . . .
C43 C 0.64036(19) 0.79397(16) 0.4981(6) 0.120(3) Uani 1 1 d . . . . .
H43 H 0.645320 0.810920 0.489569 0.143 Uiso 1 1 calc R U . . .
C44 C 0.6460(2) 0.78619(18) 0.5908(6) 0.120(3) Uani 1 1 d . . . . .
C45 C 0.64028(17) 0.76233(17) 0.5985(5) 0.107(2) Uani 1 1 d . . . . .
H45 H 0.645301 0.757192 0.657718 0.129 Uiso 1 1 calc R U . . .
C46 C 0.62685(13) 0.74451(14) 0.5202(4) 0.0868(15) Uani 1 1 d . . . . .
C47 C 0.62142(19) 0.78680(12) 0.3230(5) 0.115(3) Uani 1 1 d . . . . .
H47 H 0.607570 0.772005 0.289179 0.139 Uiso 1 1 calc R U . . .
C48 C 0.6432(3) 0.7975(3) 0.2489(9) 0.177(5) Uani 1 1 d . . . . .
H48A H 0.637043 0.795390 0.178583 0.265 Uiso 1 1 d R U . . .
H48B H 0.652399 0.788719 0.257487 0.265 Uiso 1 1 d R U . . .
H48C H 0.654040 0.815071 0.263213 0.265 Uiso 1 1 d R U . . .
C49 C 0.6124(3) 0.8044(3) 0.3446(9) 0.166(5) Uani 1 1 d . . . . .
H49A H 0.609190 0.810196 0.279868 0.250 Uiso 1 1 d R U . . .
H49B H 0.625030 0.818532 0.383139 0.250 Uiso 1 1 d R U . . .
H49C H 0.597136 0.796120 0.384743 0.250 Uiso 1 1 d R U . . .
C50 C 0.6576(3) 0.8025(3) 0.6822(9) 0.176(5) Uani 1 1 d D . . . .
H50D H 0.662563 0.793490 0.731113 0.211 Uiso 0.4515(14) 1 calc R U P A 2
H50 H 0.644690 0.794691 0.736464 0.211 Uiso 0.5485(14) 1 calc R U P A 1
C51 C 0.6618(10) 0.8282(4) 0.676(3) 0.252(18) Uani 0.5485(14) 1 d D . P A 1
H51A H 0.673768 0.838932 0.727067 0.377 Uiso 0.5485(14) 1 d R U P A 1
H51B H 0.645889 0.827259 0.687880 0.377 Uiso 0.5485(14) 1 d R U P A 1
H51C H 0.667833 0.835103 0.607291 0.377 Uiso 0.5485(14) 1 d R U P A 1
C52 C 0.6796(3) 0.8015(4) 0.7266(11) 0.166(8) Uani 0.5485(14) 1 d D . P A 1
H52A H 0.691092 0.817359 0.758766 0.250 Uiso 0.5485(14) 1 d R U P A 1
H52B H 0.688113 0.798051 0.671785 0.250 Uiso 0.5485(14) 1 d R U P A 1
H52C H 0.673637 0.788358 0.777802 0.250 Uiso 0.5485(14) 1 d R U P A 1
C51D C 0.6397(4) 0.8081(6) 0.7367(14) 0.172(9) Uani 0.4515(14) 1 d D . P A 2
H51D H 0.647962 0.819310 0.793961 0.257 Uiso 0.4515(14) 1 d R U P A 2
H51E H 0.625903 0.792551 0.762613 0.257 Uiso 0.4515(14) 1 d R U P A 2
H51F H 0.633316 0.815701 0.689186 0.257 Uiso 0.4515(14) 1 d R U P A 2
C52D C 0.6806(5) 0.8255(4) 0.6496(17) 0.176(9) Uani 0.4515(14) 1 d D . P A 2
H52D H 0.685894 0.837792 0.704391 0.264 Uiso 0.4515(14) 1 d R U P A 2
H52E H 0.677204 0.832110 0.587635 0.264 Uiso 0.4515(14) 1 d R U P A 2
H52F H 0.693717 0.821645 0.635559 0.264 Uiso 0.4515(14) 1 d R U P A 2
C53 C 0.61984(17) 0.71789(17) 0.5362(5) 0.104(2) Uani 1 1 d . . . . .
H53 H 0.610987 0.708637 0.473211 0.125 Uiso 1 1 calc R U . . .
C54 C 0.6027(2) 0.7062(2) 0.6236(10) 0.150(4) Uani 1 1 d . . . . .
H54A H 0.596616 0.688379 0.623282 0.226 Uiso 1 1 d R U . . .
H54B H 0.588731 0.709072 0.617248 0.226 Uiso 1 1 d R U . . .
H54C H 0.611437 0.713336 0.687869 0.226 Uiso 1 1 d R U . . .
C55 C 0.6436(2) 0.7155(3) 0.5471(8) 0.146(4) Uani 1 1 d . . . . .
H55A H 0.638615 0.698030 0.555307 0.219 Uiso 1 1 d R U . . .
H55B H 0.653014 0.724772 0.607176 0.219 Uiso 1 1 d R U . . .
H55C H 0.653820 0.722069 0.485784 0.219 Uiso 1 1 d R U . . .
C56 C 0.47639(9) 0.63998(9) 0.2496(4) 0.0631(10) Uani 1 1 d . . . . .
C57 C 0.45967(10) 0.63270(9) 0.1682(4) 0.0674(11) Uani 1 1 d . . . . .
H57 H 0.462673 0.643955 0.113939 0.081 Uiso 1 1 calc R U . . .
C58 C 0.43889(10) 0.60952(9) 0.1651(4) 0.0686(11) Uani 1 1 d . . . . .
C59 C 0.43399(10) 0.59334(9) 0.2469(4) 0.0706(12) Uani 1 1 d . . . . .
H59 H 0.419422 0.577588 0.246669 0.085 Uiso 1 1 calc R U . . .
C60 C 0.45031(10) 0.60019(10) 0.3288(4) 0.0720(12) Uani 1 1 d D . . . .
C61 C 0.47157(10) 0.62325(10) 0.3288(4) 0.0719(12) Uani 1 1 d . . . . .
H61 H 0.482993 0.627683 0.383639 0.086 Uiso 1 1 calc R U . . .
C62 C 0.4229(4) 0.6009(6) 0.0755(15) 0.079(3) Uani 0.495(10) 1 d G . P D 1
C63 C 0.4294(3) 0.5931(5) -0.0128(15) 0.094(3) Uani 0.495(10) 1 d DG . P D 1
C64 C 0.4131(4) 0.5842(4) -0.0948(12) 0.111(5) Uani 0.495(10) 1 d G . P D 1
H64 H 0.417529 0.578840 -0.155210 0.134 Uiso 0.495(10) 1 calc R U P D 1
C65 C 0.3903(4) 0.5829(4) -0.0885(16) 0.127(5) Uani 0.495(10) 1 d DG . P D 1
C66 C 0.3838(3) 0.5907(4) -0.0002(19) 0.109(4) Uani 0.495(10) 1 d G . P D 1
H66 H 0.368276 0.589891 0.004094 0.131 Uiso 0.495(10) 1 calc R U P D 1
C67 C 0.4001(5) 0.5997(6) 0.0818(16) 0.094(3) Uani 0.495(10) 1 d DG . P D 1
C68 C 0.4538(3) 0.5938(2) -0.0198(12) 0.102(3) Uani 0.495(10) 1 d D . P D 1
H68 H 0.464410 0.605008 0.036109 0.123 Uiso 0.495(10) 1 calc R U P D 1
C69 C 0.4506(4) 0.5683(3) 0.003(2) 0.118(5) Uani 0.495(10) 1 d D . P D 1
H69A H 0.464729 0.567230 -0.022685 0.177 Uiso 0.495(10) 1 d R U P D 1
H69B H 0.435437 0.555657 -0.030131 0.177 Uiso 0.495(10) 1 d R U P D 1
H69C H 0.449183 0.565552 0.077208 0.177 Uiso 0.495(10) 1 d R U P D 1
C70 C 0.4686(6) 0.6037(5) -0.1191(14) 0.154(10) Uani 0.495(10) 1 d D . P D 1
H70A H 0.463566 0.589976 -0.167066 0.231 Uiso 0.495(10) 1 d R U P D 1
H70B H 0.486277 0.611251 -0.104726 0.231 Uiso 0.495(10) 1 d R U P D 1
H70C H 0.465243 0.616105 -0.149388 0.231 Uiso 0.495(10) 1 d R U P D 1
C71 C 0.3754(3) 0.5726(3) -0.1859(17) 0.203(8) Uani 0.495(10) 1 d D . P D 1
H71 H 0.386870 0.575237 -0.243776 0.243 Uiso 0.495(10) 1 calc R U P D 1
C72 C 0.3621(4) 0.5872(3) -0.207(3) 0.261(13) Uani 0.495(10) 1 d D . P D 1
H72A H 0.351994 0.581922 -0.268743 0.392 Uiso 0.495(10) 1 d R U P D 1
H72B H 0.374383 0.604833 -0.211775 0.392 Uiso 0.495(10) 1 d R U P D 1
H72C H 0.351510 0.584452 -0.147137 0.392 Uiso 0.495(10) 1 d R U P D 1
C73 C 0.3561(5) 0.5450(2) -0.179(4) 0.262(13) Uani 0.495(10) 1 d D . P D 1
H73A H 0.353322 0.535958 -0.243287 0.393 Uiso 0.495(10) 1 d R U P D 1
H73B H 0.340568 0.543646 -0.155727 0.393 Uiso 0.495(10) 1 d R U P D 1
H73C H 0.362160 0.538017 -0.127093 0.393 Uiso 0.495(10) 1 d R U P D 1
C74 C 0.3930(3) 0.6099(2) 0.1715(18) 0.112(3) Uani 0.495(10) 1 d D . P D 1
H74 H 0.401893 0.607090 0.228714 0.134 Uiso 0.495(10) 1 calc R U P D 1
C75 C 0.4027(4) 0.6377(2) 0.181(3) 0.173(8) Uani 0.495(10) 1 d D . P D 1
H75A H 0.396877 0.641722 0.244254 0.259 Uiso 0.495(10) 1 d R U P D 1
H75B H 0.396459 0.642517 0.122022 0.259 Uiso 0.495(10) 1 d R U P D 1
H75C H 0.420790 0.646783 0.180336 0.259 Uiso 0.495(10) 1 d R U P D 1
C76 C 0.3662(3) 0.5957(4) 0.209(2) 0.136(6) Uani 0.495(10) 1 d D . P D 1
H76A H 0.364771 0.599047 0.281559 0.204 Uiso 0.495(10) 1 d R U P D 1
H76B H 0.359574 0.577985 0.199592 0.204 Uiso 0.495(10) 1 d R U P D 1
H76C H 0.356847 0.601205 0.167383 0.204 Uiso 0.495(10) 1 d R U P D 1
C62D C 0.4200(4) 0.6035(6) 0.0773(14) 0.079(3) Uani 0.505(10) 1 d G . P D 2
C63D C 0.4258(3) 0.5976(4) -0.0173(14) 0.094(3) Uani 0.505(10) 1 d DG . P D 2
C64D C 0.4092(4) 0.5911(4) -0.0982(12) 0.111(5) Uani 0.505(10) 1 d G . P D 2
H64D H 0.413178 0.587108 -0.162839 0.134 Uiso 0.505(10) 1 calc R U P D 2
C65D C 0.3869(3) 0.5905(4) -0.0843(16) 0.127(5) Uani 0.505(10) 1 d DG . P D 2
C66D C 0.3811(3) 0.5964(4) 0.0103(19) 0.109(4) Uani 0.505(10) 1 d G . P D 2
H66D H 0.365811 0.595995 0.019750 0.131 Uiso 0.505(10) 1 calc R U P D 2
C67D C 0.3976(5) 0.6029(6) 0.0911(15) 0.094(3) Uani 0.505(10) 1 d G . P D 2
C68D C 0.4486(3) 0.5962(2) -0.0407(11) 0.102(3) Uani 0.505(10) 1 d D . P D 2
H68D H 0.461199 0.607003 0.010878 0.123 Uiso 0.505(10) 1 calc R U P D 2
C69D C 0.4435(4) 0.5699(3) -0.021(2) 0.118(5) Uani 0.505(10) 1 d D . P D 2
H69D H 0.458570 0.569220 -0.034724 0.177 Uiso 0.505(10) 1 d R U P D 2
H69E H 0.430287 0.558485 -0.066367 0.177 Uiso 0.505(10) 1 d R U P D 2
H69F H 0.438535 0.565276 0.050420 0.177 Uiso 0.505(10) 1 d R U P D 2
C70D C 0.4610(6) 0.6049(5) -0.1455(13) 0.154(10) Uani 0.505(10) 1 d D . P D 2
H70D H 0.478743 0.610969 -0.139398 0.231 Uiso 0.505(10) 1 d R U P D 2
H70E H 0.458408 0.618260 -0.169772 0.231 Uiso 0.505(10) 1 d R U P D 2
H70F H 0.453707 0.591165 -0.194343 0.231 Uiso 0.505(10) 1 d R U P D 2
C71D C 0.3683(2) 0.5783(2) -0.1703(17) 0.203(8) Uani 0.505(10) 1 d D . P D 2
H71D H 0.375871 0.589407 -0.230497 0.243 Uiso 0.505(10) 1 calc R U P D 2
C72D C 0.3434(3) 0.5772(4) -0.155(3) 0.261(13) Uani 0.505(10) 1 d D . P D 2
H72D H 0.339276 0.581947 -0.219745 0.392 Uiso 0.505(10) 1 d R U P D 2
H72E H 0.345212 0.589014 -0.101510 0.392 Uiso 0.505(10) 1 d R U P D 2
H72F H 0.330219 0.560622 -0.135367 0.392 Uiso 0.505(10) 1 d R U P D 2
C73D C 0.3635(4) 0.5529(3) -0.207(3) 0.262(13) Uani 0.505(10) 1 d D . P D 2
H73D H 0.347299 0.540088 -0.182253 0.393 Uiso 0.505(10) 1 d R U P D 2
H73E H 0.376242 0.549363 -0.182265 0.393 Uiso 0.505(10) 1 d R U P D 2
H73F H 0.363589 0.553239 -0.281492 0.393 Uiso 0.505(10) 1 d R U P D 2
C74D C 0.3925(2) 0.6108(2) 0.1896(19) 0.112(3) Uani 0.505(10) 1 d D . P D 2
H74D H 0.407082 0.617649 0.236633 0.134 Uiso 0.505(10) 1 calc R U P D 2
C75D C 0.3851(4) 0.6299(3) 0.161(2) 0.173(8) Uani 0.505(10) 1 d D . P D 2
H75D H 0.393623 0.643763 0.208384 0.259 Uiso 0.505(10) 1 d R U P D 2
H75E H 0.367221 0.622735 0.168018 0.259 Uiso 0.505(10) 1 d R U P D 2
H75F H 0.389979 0.635927 0.090427 0.259 Uiso 0.505(10) 1 d R U P D 2
C76D C 0.3700(3) 0.5879(3) 0.234(2) 0.136(6) Uani 0.505(10) 1 d D . P D 2
H76D H 0.368557 0.591907 0.305613 0.204 Uiso 0.505(10) 1 d R U P D 2
H76E H 0.372635 0.573746 0.232384 0.204 Uiso 0.505(10) 1 d R U P D 2
H76F H 0.354781 0.583870 0.197513 0.204 Uiso 0.505(10) 1 d R U P D 2
C77 C 0.4423(2) 0.5828(2) 0.4207(7) 0.078(2) Uani 0.624(9) 1 d DG . P E 1
C78 C 0.43263(19) 0.58806(17) 0.5064(8) 0.086(3) Uani 0.624(9) 1 d G . P E 1
C79 C 0.4255(2) 0.57249(18) 0.5908(6) 0.101(4) Uani 0.624(9) 1 d G . P E 1
H79 H 0.418827 0.576108 0.649307 0.121 Uiso 0.624(9) 1 calc R U P E 1
C80 C 0.4280(2) 0.55163(18) 0.5896(6) 0.107(4) Uani 0.624(9) 1 d G . P E 1
C81 C 0.4377(2) 0.54634(18) 0.5040(8) 0.093(3) Uani 0.624(9) 1 d G . P E 1
H81 H 0.439429 0.532086 0.503252 0.111 Uiso 0.624(9) 1 calc R U P E 1
C82 C 0.4449(3) 0.5619(2) 0.4196(7) 0.085(2) Uani 0.624(9) 1 d G . P E 1
C83 C 0.4288(4) 0.6100(4) 0.5126(11) 0.103(5) Uani 0.624(9) 1 d D . P E 1
H83 H 0.438692 0.621345 0.455790 0.124 Uiso 0.624(9) 1 calc R U P E 1
C84 C 0.4387(8) 0.6247(5) 0.6120(16) 0.160(10) Uani 0.624(9) 1 d D . P E 1
H84A H 0.435660 0.638652 0.611291 0.240 Uiso 0.624(9) 1 d R U P E 1
H84B H 0.456463 0.630916 0.617658 0.240 Uiso 0.624(9) 1 d R U P E 1
H84C H 0.430150 0.614002 0.670434 0.240 Uiso 0.624(9) 1 d R U P E 1
C85 C 0.4020(5) 0.6037(7) 0.496(3) 0.181(9) Uani 0.624(9) 1 d D . P E 1
H85A H 0.401890 0.618918 0.478651 0.271 Uiso 0.624(9) 1 d R U P E 1
H85B H 0.392562 0.596681 0.558805 0.271 Uiso 0.624(9) 1 d R U P E 1
H85C H 0.394605 0.591816 0.440046 0.271 Uiso 0.624(9) 1 d R U P E 1
C86 C 0.4186(4) 0.5347(3) 0.6871(12) 0.133(4) Uani 0.624(9) 1 d . U P E 1
H86 H 0.417512 0.544959 0.743130 0.160 Uiso 0.624(9) 1 calc R U P E 1
C87 C 0.4335(5) 0.5269(5) 0.7205(18) 0.188(7) Uani 0.624(9) 1 d . U P E 1
H87A H 0.449241 0.541076 0.741731 0.282 Uiso 0.624(9) 1 d R U P E 1
H87B H 0.436481 0.517926 0.665875 0.282 Uiso 0.624(9) 1 d R U P E 1
H87C H 0.425850 0.515810 0.778996 0.282 Uiso 0.624(9) 1 d R U P E 1
C88 C 0.3927(5) 0.5141(4) 0.6672(16) 0.173(6) Uani 0.624(9) 1 d . U P E 1
H88A H 0.387376 0.502175 0.723458 0.260 Uiso 0.624(9) 1 d R U P E 1
H88B H 0.392158 0.505807 0.602877 0.260 Uiso 0.624(9) 1 d R U P E 1
H88C H 0.381640 0.520950 0.662587 0.260 Uiso 0.624(9) 1 d R U P E 1
C89 C 0.4536(3) 0.5539(3) 0.3213(12) 0.091(2) Uani 0.624(9) 1 d D . P E 1
H89 H 0.460053 0.568169 0.273131 0.109 Uiso 0.624(9) 1 calc R U P E 1
C90 C 0.4753(5) 0.5498(7) 0.345(2) 0.136(7) Uani 0.624(9) 1 d D . P E 1
H90A H 0.488662 0.558916 0.295958 0.205 Uiso 0.624(9) 1 d R U P E 1
H90B H 0.469784 0.532095 0.340245 0.205 Uiso 0.624(9) 1 d R U P E 1
H90C H 0.481384 0.555584 0.414519 0.205 Uiso 0.624(9) 1 d R U P E 1
C91 C 0.4331(7) 0.5316(6) 0.263(4) 0.117(7) Uani 0.624(9) 1 d D . P E 1
H91A H 0.439174 0.529815 0.196458 0.176 Uiso 0.624(9) 1 d R U P E 1
H91B H 0.418865 0.533922 0.253506 0.176 Uiso 0.624(9) 1 d R U P E 1
H91C H 0.428140 0.516662 0.303934 0.176 Uiso 0.624(9) 1 d R U P E 1
C77D C 0.4474(5) 0.5827(4) 0.4145(13) 0.078(2) Uani 0.376(9) 1 d DG . P E 2
C78D C 0.4410(4) 0.5874(3) 0.5104(14) 0.086(3) Uani 0.376(9) 1 d G . P E 2
C79D C 0.4370(4) 0.5714(3) 0.5910(11) 0.101(4) Uani 0.376(9) 1 d G . P E 2
H79D H 0.432619 0.574576 0.656544 0.121 Uiso 0.376(9) 1 calc R U P E 2
C80D C 0.4392(4) 0.5506(3) 0.5759(12) 0.107(4) Uani 0.376(9) 1 d G . P E 2
C81D C 0.4456(4) 0.5459(3) 0.4801(15) 0.093(3) Uani 0.376(9) 1 d G . P E 2
H81D H 0.447146 0.531674 0.469706 0.111 Uiso 0.376(9) 1 calc R U P E 2
C82D C 0.4496(5) 0.5619(4) 0.3994(12) 0.085(2) Uani 0.376(9) 1 d G . P E 2
C83D C 0.4352(7) 0.6093(8) 0.530(2) 0.103(5) Uani 0.376(9) 1 d D . P E 2
H83D H 0.443910 0.621899 0.475179 0.124 Uiso 0.376(9) 1 calc R U P E 2
C84D C 0.4457(13) 0.6219(10) 0.633(3) 0.160(10) Uani 0.376(9) 1 d D . P E 2
H84D H 0.438683 0.632381 0.650754 0.240 Uiso 0.376(9) 1 d R U P E 2
H84E H 0.463683 0.632086 0.627900 0.240 Uiso 0.376(9) 1 d R U P E 2
H84F H 0.441370 0.609314 0.685832 0.240 Uiso 0.376(9) 1 d R U P E 2
C85D C 0.4077(8) 0.6005(13) 0.521(6) 0.181(9) Uani 0.376(9) 1 d D . P E 2
H85D H 0.405349 0.611727 0.475901 0.271 Uiso 0.376(9) 1 d R U P E 2
H85E H 0.401206 0.600570 0.588986 0.271 Uiso 0.376(9) 1 d R U P E 2
H85F H 0.398773 0.583727 0.492615 0.271 Uiso 0.376(9) 1 d R U P E 2
C86D C 0.4368(5) 0.5360(4) 0.668(2) 0.133(4) Uani 0.376(9) 1 d D . P E 2
H86D H 0.431159 0.543595 0.721461 0.160 Uiso 0.376(9) 1 calc R U P E 2
C87D C 0.4616(6) 0.5407(7) 0.711(3) 0.188(7) Uani 0.376(9) 1 d D . P E 2
H87D H 0.472785 0.558490 0.718124 0.282 Uiso 0.376(9) 1 d R U P E 2
H87E H 0.468833 0.533932 0.662859 0.282 Uiso 0.376(9) 1 d R U P E 2
H87F H 0.459241 0.532633 0.777360 0.282 Uiso 0.376(9) 1 d R U P E 2
C88D C 0.4169(6) 0.5090(5) 0.671(3) 0.173(6) Uani 0.376(9) 1 d D . P E 2
H88D H 0.400794 0.506910 0.651491 0.260 Uiso 0.376(9) 1 d R U P E 2
H88E H 0.415956 0.502679 0.740047 0.260 Uiso 0.376(9) 1 d R U P E 2
H88F H 0.421388 0.499857 0.622740 0.260 Uiso 0.376(9) 1 d R U P E 2
C89D C 0.4590(5) 0.5582(5) 0.298(2) 0.091(2) Uani 0.376(9) 1 d D . P E 2
H89D H 0.464593 0.573015 0.252996 0.109 Uiso 0.376(9) 1 calc R U P E 2
C90D C 0.4794(9) 0.5513(12) 0.307(4) 0.136(7) Uani 0.376(9) 1 d D . P E 2
H90D H 0.479402 0.542377 0.245800 0.205 Uiso 0.376(9) 1 d R U P E 2
H90E H 0.476105 0.540686 0.367374 0.205 Uiso 0.376(9) 1 d R U P E 2
H90F H 0.495540 0.566270 0.314988 0.205 Uiso 0.376(9) 1 d R U P E 2
C91D C 0.4352(12) 0.5362(12) 0.255(8) 0.117(7) Uani 0.376(9) 1 d D . P E 2
H91D H 0.438754 0.533046 0.185377 0.176 Uiso 0.376(9) 1 d R U P E 2
H91E H 0.422025 0.540340 0.253016 0.176 Uiso 0.376(9) 1 d R U P E 2
H91F H 0.429903 0.521371 0.296843 0.176 Uiso 0.376(9) 1 d R U P E 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
Se1 P2 2.266(5) . ?
Se1 P1 2.319(4) . ?
Se2 P2 2.255(5) . ?
Se2 P1 2.289(3) . ?
Se3 P2 2.032(7) . ?
P1 N1 1.722(10) . ?
P2 C1 1.846(13) . ?
N1 C7 1.466(13) . ?
N1 C14 1.474(9) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.476(13) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
Se1D P2D 2.293(5) . ?
Se1D P1D 2.306(4) . ?
Se2D P2D 2.255(5) . ?
Se2D P1D 2.286(4) . ?
Se3D P2D 2.061(7) . ?
P1D N1D 1.677(11) . ?
P2D C1D 1.823(10) . ?
N1D C14 1.438(10) . ?
N1D C7D 1.537(15) . ?
C1D C2D 1.3900 . ?
C1D C6D 1.3900 . ?
C2D C3D 1.3900 . ?
C2D H2D 0.9500 . ?
C3D C4D 1.3900 . ?
C3D H3D 0.9500 . ?
C4D C5D 1.3900 . ?
C4D H4D 0.9500 . ?
C5D C6D 1.3900 . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C7D C8D 1.402(15) . ?
C7D H7DA 0.9900 . ?
C7D H7DB 0.9900 . ?
C8D C9D 1.3900 . ?
C8D C13D 1.3900 . ?
C9D C10D 1.3900 . ?
C9D H9D 0.9500 . ?
C10D C11D 1.3900 . ?
C10D H10D 0.9500 . ?
C11D C12D 1.3900 . ?
C11D H11D 0.9500 . ?
C12D C13D 1.3900 . ?
C12D H12D 0.9500 . ?
C13D H13D 0.9500 . ?
C14 C19 1.405(7) . ?
C14 C15 1.409(6) . ?
C15 C16 1.385(7) . ?
C15 C20 1.504(6) . ?
C16 C17 1.360(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.366(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.398(7) . ?
C18 H18 0.9500 . ?
C19 C56 1.489(6) . ?
C20 C25 1.381(7) . ?
C20 C21 1.383(6) . ?
C21 C22 1.397(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(7) . ?
C22 C26 1.501(6) . ?
C23 C24 1.396(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(7) . ?
C24 C41 1.493(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.403(7) . ?
C26 C31 1.406(7) . ?
C27 C28 1.407(8) . ?
C27 C32 1.497(9) . ?
C28 C29 1.370(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.373(10) . ?
C29 C35D 1.55(2) . ?
C29 C35 1.562(16) . ?
C30 C31 1.403(7) . ?
C30 H30 0.9500 . ?
C31 C38 1.507(8) . ?
C32 C34 1.534(4) . ?
C32 C33 1.534(4) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9801 . ?
C33 H33B 0.9797 . ?
C33 H33C 0.9801 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.531(13) . ?
C35 C36 1.561(12) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9799 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C35D C36D 1.504(14) . ?
C35D C37D 1.515(14) . ?
C35D H35D 1.0000 . ?
C36D H36D 0.9800 . ?
C36D H36E 0.9801 . ?
C36D H36F 0.9800 . ?
C37D H37D 0.9798 . ?
C37D H37E 0.9800 . ?
C37D H37F 0.9800 . ?
C38 C40D 1.529(14) . ?
C38 C39 1.536(11) . ?
C38 C39D 1.542(13) . ?
C38 C40 1.548(13) . ?
C38 H38D 1.0000 . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9801 . ?
C39 H39C 0.9801 . ?
C40 H40A 0.9801 . ?
C40 H40B 0.9801 . ?
C40 H40C 0.9801 . ?
C39D H39D 0.9803 . ?
C39D H39E 0.9800 . ?
C39D H39F 0.9800 . ?
C40D H40D 0.9800 . ?
C40D H40E 0.9801 . ?
C40D H40F 0.9800 . ?
C41 C46 1.385(8) . ?
C41 C42 1.415(9) . ?
C42 C43 1.372(9) . ?
C42 C47 1.526(10) . ?
C43 C44 1.416(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.352(12) . ?
C44 C50 1.504(11) . ?
C45 C46 1.435(9) . ?
C45 H45 0.9500 . ?
C46 C53 1.509(11) . ?
C47 C49 1.494(15) . ?
C47 C48 1.525(16) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9801 . ?
C48 H48B 0.9799 . ?
C48 H48C 0.9799 . ?
C49 H49A 0.9799 . ?
C49 H49B 0.9801 . ?
C49 H49C 0.9798 . ?
C50 C51 1.495(10) . ?
C50 C52D 1.498(10) . ?
C50 C51D 1.508(10) . ?
C50 C52 1.522(10) . ?
C50 H50D 1.0000 . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C51D H51D 0.9800 . ?
C51D H51E 0.9801 . ?
C51D H51F 0.9799 . ?
C52D H52D 0.9802 . ?
C52D H52E 0.9801 . ?
C52D H52F 0.9802 . ?
C53 C54 1.485(14) . ?
C53 C55 1.571(13) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9799 . ?
C54 H54B 0.9799 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9797 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C61 1.395(7) . ?
C56 C57 1.399(7) . ?
C57 C58 1.381(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.398(7) . ?
C58 C62 1.457(15) . ?
C58 C62D 1.554(15) . ?
C59 C60 1.391(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.389(7) . ?
C60 C77D 1.511(11) . ?
C60 C77 1.529(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.3900 . ?
C62 C67 1.3900 . ?
C63 C64 1.3900 . ?
C63 C68 1.509(9) . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 C71 1.520(10) . ?
C66 C67 1.3900 . ?
C66 H66 0.9500 . ?
C67 C74 1.506(10) . ?
C68 C69 1.534(4) . ?
C68 C70 1.534(4) . ?
C68 H68 1.0000 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9801 . ?
C70 H70C 0.9800 . ?
C71 C73 1.534(4) . ?
C71 C72 1.534(4) . ?
C71 H71 1.0000 . ?
C72 H72A 0.9799 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9802 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C76 1.534(4) . ?
C74 C75 1.534(4) . ?
C74 H74 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9799 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9801 . ?
C76 H76C 0.9800 . ?
C62D C63D 1.3900 . ?
C62D C67D 1.3900 . ?
C63D C64D 1.3900 . ?
C63D C68D 1.503(9) . ?
C64D C65D 1.3900 . ?
C64D H64D 0.9500 . ?
C65D C66D 1.3900 . ?
C65D C71D 1.521(9) . ?
C66D C67D 1.3900 . ?
C66D H66D 0.9500 . ?
C67D C74D 1.47(2) . ?
C68D C69D 1.534(4) . ?
C68D C70D 1.534(4) . ?
C68D H68D 1.0000 . ?
C69D H69D 0.9800 . ?
C69D H69E 0.9800 . ?
C69D H69F 0.9800 . ?
C70D H70D 0.9801 . ?
C70D H70E 0.9800 . ?
C70D H70F 0.9800 . ?
C71D C72D 1.534(4) . ?
C71D C73D 1.534(4) . ?
C71D H71D 1.0000 . ?
C72D H72D 0.9800 . ?
C72D H72E 0.9800 . ?
C72D H72F 0.9801 . ?
C73D H73D 0.9799 . ?
C73D H73E 0.9799 . ?
C73D H73F 0.9800 . ?
C74D C76D 1.534(4) . ?
C74D C75D 1.534(4) . ?
C74D H74D 1.0000 . ?
C75D H75D 0.9801 . ?
C75D H75E 0.9800 . ?
C75D H75F 0.9800 . ?
C76D H76D 0.9800 . ?
C76D H76E 0.9800 . ?
C76D H76F 0.9799 . ?
C77 C78 1.3900 . ?
C77 C82 1.3900 . ?
C78 C79 1.3900 . ?
C78 C83 1.51(2) . ?
C79 C80 1.3900 . ?
C79 H79 0.9500 . ?
C80 C81 1.3900 . ?
C80 C86 1.571(14) . ?
C81 C82 1.3900 . ?
C81 H81 0.9500 . ?
C82 C89 1.573(17) . ?
C83 C85 1.532(13) . ?
C83 C84 1.533(12) . ?
C83 H83 1.0000 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9801 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C87 1.32(3) . ?
C86 C88 1.51(3) . ?
C86 H86 1.0000 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.538(12) . ?
C89 C91 1.540(13) . ?
C89 H89 1.0000 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9799 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C77D C78D 1.3900 . ?
C77D C82D 1.3900 . ?
C78D C79D 1.3900 . ?
C78D C83D 1.60(4) . ?
C79D C80D 1.3900 . ?
C79D H79D 0.9500 . ?
C80D C81D 1.3900 . ?
C80D C86D 1.48(2) . ?
C81D C82D 1.3900 . ?
C81D H81D 0.9500 . ?
C82D C89D 1.52(3) . ?
C83D C85D 1.530(14) . ?
C83D C84D 1.535(14) . ?
C83D H83D 1.0000 . ?
C84D H84D 0.9800 . ?
C84D H84E 0.9800 . ?
C84D H84F 0.9799 . ?
C85D H85D 0.9800 . ?
C85D H85E 0.9800 . ?
C85D H85F 0.9800 . ?
C86D C88D 1.516(14) . ?
C86D C87D 1.530(15) . ?
C86D H86D 1.0000 . ?
C87D H87D 0.9801 . ?
C87D H87E 0.9801 . ?
C87D H87F 0.9801 . ?
C88D H88D 0.9800 . ?
C88D H88E 0.9800 . ?
C88D H88F 0.9800 . ?
C89D C91D 1.538(14) . ?
C89D C90D 1.543(14) . ?
C89D H89D 1.0000 . ?
C90D H90D 0.9800 . ?
C90D H90E 0.9799 . ?
C90D H90F 0.9798 . ?
C91D H91D 0.9800 . ?
C91D H91E 0.9801 . ?
C91D H91F 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
P2 Se1 P1 87.17(16) . . ?
P2 Se2 P1 88.14(14) . . ?
N1 P1 Se2 106.1(3) . . ?
N1 P1 Se1 106.5(3) . . ?
Se2 P1 Se1 90.88(13) . . ?
C1 P2 Se3 112.1(6) . . ?
C1 P2 Se2 107.4(6) . . ?
Se3 P2 Se2 115.8(3) . . ?
C1 P2 Se1 108.4(6) . . ?
Se3 P2 Se1 118.3(3) . . ?
Se2 P2 Se1 93.15(17) . . ?
C7 N1 C14 118.8(8) . . ?
C7 N1 P1 126.9(7) . . ?
C14 N1 P1 113.8(6) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 P2 122.4(10) . . ?
C6 C1 P2 117.6(10) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
N1 C7 C8 112.8(9) . . ?
N1 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
N1 C7 H7AB 109.0 . . ?
C8 C7 H7AB 109.0 . . ?
H7A C7 H7AB 107.8 . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C7 123.2(7) . . ?
C13 C8 C7 116.8(7) . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
P2D Se1D P1D 86.67(16) . . ?
P2D Se2D P1D 88.05(17) . . ?
N1D P1D Se2D 107.2(4) . . ?
N1D P1D Se1D 106.3(4) . . ?
Se2D P1D Se1D 92.02(15) . . ?
C1D P2D Se3D 115.1(5) . . ?
C1D P2D Se2D 107.7(5) . . ?
Se3D P2D Se2D 116.0(3) . . ?
C1D P2D Se1D 105.2(5) . . ?
Se3D P2D Se1D 117.1(3) . . ?
Se2D P2D Se1D 93.19(17) . . ?
C14 N1D C7D 113.5(9) . . ?
C14 N1D P1D 118.9(7) . . ?
C7D N1D P1D 127.5(8) . . ?
C2D C1D C6D 120.0 . . ?
C2D C1D P2D 120.8(7) . . ?
C6D C1D P2D 119.0(7) . . ?
C3D C2D C1D 120.0 . . ?
C3D C2D H2D 120.0 . . ?
C1D C2D H2D 120.0 . . ?
C2D C3D C4D 120.0 . . ?
C2D C3D H3D 120.0 . . ?
C4D C3D H3D 120.0 . . ?
C5D C4D C3D 120.0 . . ?
C5D C4D H4D 120.0 . . ?
C3D C4D H4D 120.0 . . ?
C6D C5D C4D 120.0 . . ?
C6D C5D H5D 120.0 . . ?
C4D C5D H5D 120.0 . . ?
C5D C6D C1D 120.0 . . ?
C5D C6D H6D 120.0 . . ?
C1D C6D H6D 120.0 . . ?
C8D C7D N1D 117.1(9) . . ?
C8D C7D H7DA 108.0 . . ?
N1D C7D H7DA 108.0 . . ?
C8D C7D H7DB 108.0 . . ?
N1D C7D H7DB 108.0 . . ?
H7DA C7D H7DB 107.3 . . ?
C9D C8D C13D 120.0 . . ?
C9D C8D C7D 123.4(9) . . ?
C13D C8D C7D 116.6(9) . . ?
C8D C9D C10D 120.0 . . ?
C8D C9D H9D 120.0 . . ?
C10D C9D H9D 120.0 . . ?
C11D C10D C9D 120.0 . . ?
C11D C10D H10D 120.0 . . ?
C9D C10D H10D 120.0 . . ?
C10D C11D C12D 120.0 . . ?
C10D C11D H11D 120.0 . . ?
C12D C11D H11D 120.0 . . ?
C11D C12D C13D 120.0 . . ?
C11D C12D H12D 120.0 . . ?
C13D C12D H12D 120.0 . . ?
C12D C13D C8D 120.0 . . ?
C12D C13D H13D 120.0 . . ?
C8D C13D H13D 120.0 . . ?
C19 C14 C15 119.9(4) . . ?
C19 C14 N1D 120.0(5) . . ?
C15 C14 N1D 116.7(5) . . ?
C19 C14 N1 118.0(5) . . ?
C15 C14 N1 120.8(5) . . ?
C16 C15 C14 118.6(5) . . ?
C16 C15 C20 116.4(4) . . ?
C14 C15 C20 125.0(4) . . ?
C17 C16 C15 121.6(5) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 120.4(5) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C19 120.9(5) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C14 118.6(4) . . ?
C18 C19 C56 116.7(5) . . ?
C14 C19 C56 124.7(4) . . ?
C25 C20 C21 119.9(4) . . ?
C25 C20 C15 117.8(4) . . ?
C21 C20 C15 122.0(4) . . ?
C20 C21 C22 120.7(4) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 118.4(4) . . ?
C23 C22 C26 119.7(4) . . ?
C21 C22 C26 121.8(4) . . ?
C22 C23 C24 121.6(5) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C25 C24 C23 118.4(4) . . ?
C25 C24 C41 120.3(4) . . ?
C23 C24 C41 121.2(4) . . ?
C20 C25 C24 120.9(4) . . ?
C20 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C27 C26 C31 120.7(5) . . ?
C27 C26 C22 119.9(5) . . ?
C31 C26 C22 119.4(4) . . ?
C26 C27 C28 117.5(6) . . ?
C26 C27 C32 122.4(5) . . ?
C28 C27 C32 120.0(6) . . ?
C29 C28 C27 123.2(6) . . ?
C29 C28 H28 118.4 . . ?
C27 C28 H28 118.4 . . ?
C28 C29 C30 117.7(6) . . ?
C28 C29 C35D 111.9(10) . . ?
C30 C29 C35D 129.7(11) . . ?
C28 C29 C35 129.0(9) . . ?
C30 C29 C35 113.1(9) . . ?
C29 C30 C31 122.9(6) . . ?
C29 C30 H30 118.5 . . ?
C31 C30 H30 118.5 . . ?
C30 C31 C26 117.9(6) . . ?
C30 C31 C38 119.8(5) . . ?
C26 C31 C38 122.3(4) . . ?
C27 C32 C34 112.2(6) . . ?
C27 C32 C33 110.8(6) . . ?
C34 C32 C33 109.0(4) . . ?
C27 C32 H32 108.2 . . ?
C34 C32 H32 108.2 . . ?
C33 C32 H32 108.2 . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.7 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.6 . . ?
C32 C34 H34B 109.6 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.3 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C35 C36 109.0(15) . . ?
C37 C35 C29 108.7(11) . . ?
C36 C35 C29 109.5(16) . . ?
C37 C35 H35 109.9 . . ?
C36 C35 H35 109.9 . . ?
C29 C35 H35 109.9 . . ?
C35 C36 H36A 95.2 . . ?
C35 C36 H36B 117.4 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 114.7 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 106.9 . . ?
C35 C37 H37B 108.8 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 112.7 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36D C35D C37D 120.0(18) . . ?
C36D C35D C29 105(2) . . ?
C37D C35D C29 110.2(17) . . ?
C36D C35D H35D 106.9 . . ?
C37D C35D H35D 106.9 . . ?
C29 C35D H35D 106.9 . . ?
C35D C36D H36D 124.4 . . ?
C35D C36D H36E 112.6 . . ?
H36D C36D H36E 109.5 . . ?
C35D C36D H36F 89.0 . . ?
H36D C36D H36F 109.5 . . ?
H36E C36D H36F 109.5 . . ?
C35D C37D H37D 101.4 . . ?
C35D C37D H37E 102.3 . . ?
H37D C37D H37E 109.5 . . ?
C35D C37D H37F 123.8 . . ?
H37D C37D H37F 109.5 . . ?
H37E C37D H37F 109.5 . . ?
C31 C38 C40D 117(2) . . ?
C31 C38 C39 114.5(12) . . ?
C31 C38 C39D 109.9(15) . . ?
C40D C38 C39D 113.2(15) . . ?
C31 C38 C40 105.5(18) . . ?
C39 C38 C40 110.2(13) . . ?
C31 C38 H38D 105.2 . . ?
C40D C38 H38D 105.2 . . ?
C39D C38 H38D 105.2 . . ?
C31 C38 H38 108.8 . . ?
C39 C38 H38 108.8 . . ?
C40 C38 H38 108.8 . . ?
C38 C39 H39A 109.2 . . ?
C38 C39 H39B 110.1 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.1 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.6 . . ?
C38 C40 H40B 109.7 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.1 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C39D H39D 109.5 . . ?
C38 C39D H39E 110.0 . . ?
H39D C39D H39E 109.5 . . ?
C38 C39D H39F 109.0 . . ?
H39D C39D H39F 109.5 . . ?
H39E C39D H39F 109.5 . . ?
C38 C40D H40D 109.6 . . ?
C38 C40D H40E 109.6 . . ?
H40D C40D H40E 109.5 . . ?
C38 C40D H40F 109.2 . . ?
H40D C40D H40F 109.5 . . ?
H40E C40D H40F 109.5 . . ?
C46 C41 C42 120.3(5) . . ?
C46 C41 C24 119.9(6) . . ?
C42 C41 C24 119.8(5) . . ?
C43 C42 C41 119.2(6) . . ?
C43 C42 C47 120.2(6) . . ?
C41 C42 C47 120.6(5) . . ?
C42 C43 C44 122.0(8) . . ?
C42 C43 H43 119.0 . . ?
C44 C43 H43 119.0 . . ?
C45 C44 C43 118.0(7) . . ?
C45 C44 C50 117.5(9) . . ?
C43 C44 C50 124.5(9) . . ?
C44 C45 C46 122.2(7) . . ?
C44 C45 H45 118.9 . . ?
C46 C45 H45 118.9 . . ?
C41 C46 C45 118.2(7) . . ?
C41 C46 C53 122.4(6) . . ?
C45 C46 C53 119.4(6) . . ?
C49 C47 C48 112.4(9) . . ?
C49 C47 C42 112.5(7) . . ?
C48 C47 C42 110.3(9) . . ?
C49 C47 H47 107.1 . . ?
C48 C47 H47 107.1 . . ?
C42 C47 H47 107.1 . . ?
C47 C48 H48A 109.6 . . ?
C47 C48 H48B 109.2 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.6 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.3 . . ?
C47 C49 H49B 109.3 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.8 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C44 116.7(14) . . ?
C52D C50 C44 109.2(13) . . ?
C52D C50 C51D 112.5(18) . . ?
C44 C50 C51D 111.7(10) . . ?
C51 C50 C52 113(2) . . ?
C44 C50 C52 114.4(10) . . ?
C52D C50 H50D 107.7 . . ?
C44 C50 H50D 107.7 . . ?
C51D C50 H50D 107.7 . . ?
C51 C50 H50 103.5 . . ?
C44 C50 H50 103.5 . . ?
C52 C50 H50 103.5 . . ?
C50 C51 H51A 110.9 . . ?
C50 C51 H51B 107.2 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 110.3 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 110.1 . . ?
C50 C52 H52B 109.4 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 108.9 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C51D H51D 109.7 . . ?
C50 C51D H51E 108.8 . . ?
H51D C51D H51E 109.5 . . ?
C50 C51D H51F 109.9 . . ?
H51D C51D H51F 109.5 . . ?
H51E C51D H51F 109.5 . . ?
C50 C52D H52D 109.2 . . ?
C50 C52D H52E 109.5 . . ?
H52D C52D H52E 109.4 . . ?
C50 C52D H52F 109.8 . . ?
H52D C52D H52F 109.5 . . ?
H52E C52D H52F 109.5 . . ?
C54 C53 C46 113.0(7) . . ?
C54 C53 C55 111.5(7) . . ?
C46 C53 C55 110.6(8) . . ?
C54 C53 H53 107.2 . . ?
C46 C53 H53 107.2 . . ?
C55 C53 H53 107.2 . . ?
C53 C54 H54A 109.3 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.6 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.2 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.6 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C61 C56 C57 118.4(4) . . ?
C61 C56 C19 122.9(4) . . ?
C57 C56 C19 118.5(4) . . ?
C58 C57 C56 121.5(4) . . ?
C58 C57 H57 119.3 . . ?
C56 C57 H57 119.3 . . ?
C57 C58 C59 119.2(5) . . ?
C57 C58 C62 121.6(14) . . ?
C59 C58 C62 119.1(14) . . ?
C57 C58 C62D 118.7(12) . . ?
C59 C58 C62D 121.7(13) . . ?
C60 C59 C58 120.4(5) . . ?
C60 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C61 C60 C59 119.6(4) . . ?
C61 C60 C77D 117.2(11) . . ?
C59 C60 C77D 122.9(11) . . ?
C61 C60 C77 122.7(7) . . ?
C59 C60 C77 117.3(7) . . ?
C60 C61 C56 120.9(5) . . ?
C60 C61 H61 119.5 . . ?
C56 C61 H61 119.5 . . ?
C63 C62 C67 120.0 . . ?
C63 C62 C58 122.1(13) . . ?
C67 C62 C58 117.8(13) . . ?
C64 C63 C62 120.0 . . ?
C64 C63 C68 119.4(12) . . ?
C62 C63 C68 120.5(12) . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 C71 111.7(14) . . ?
C66 C65 C71 128.3(14) . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C67 C62 120.0 . . ?
C66 C67 C74 117.4(15) . . ?
C62 C67 C74 122.4(15) . . ?
C63 C68 C69 110.7(13) . . ?
C63 C68 C70 117.3(17) . . ?
C69 C68 C70 109.0(5) . . ?
C63 C68 H68 106.4 . . ?
C69 C68 H68 106.4 . . ?
C70 C68 H68 106.4 . . ?
C68 C69 H69A 110.4 . . ?
C68 C69 H69B 108.9 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.2 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 108.9 . . ?
C68 C70 H70B 109.7 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.8 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C65 C71 C73 114(2) . . ?
C65 C71 C72 107.2(19) . . ?
C73 C71 C72 109.0(5) . . ?
C65 C71 H71 109.0 . . ?
C73 C71 H71 109.0 . . ?
C72 C71 H71 109.0 . . ?
C71 C72 H72A 113.3 . . ?
C71 C72 H72B 109.2 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 105.8 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 114.3 . . ?
C71 C73 H73B 107.6 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 106.4 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C67 C74 C76 118.4(18) . . ?
C67 C74 C75 121(2) . . ?
C76 C74 C75 109.0(5) . . ?
C67 C74 H74 101.4 . . ?
C76 C74 H74 101.4 . . ?
C75 C74 H74 101.4 . . ?
C74 C75 H75A 111.9 . . ?
C74 C75 H75B 106.6 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.9 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 112.2 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 106.7 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C63D C62D C67D 120.0 . . ?
C63D C62D C58 117.0(12) . . ?
C67D C62D C58 122.9(12) . . ?
C64D C63D C62D 120.0 . . ?
C64D C63D C68D 114.7(12) . . ?
C62D C63D C68D 125.2(12) . . ?
C63D C64D C65D 120.0 . . ?
C63D C64D H64D 120.0 . . ?
C65D C64D H64D 120.0 . . ?
C64D C65D C66D 120.0 . . ?
C64D C65D C71D 115.0(13) . . ?
C66D C65D C71D 123.8(14) . . ?
C67D C66D C65D 120.0 . . ?
C67D C66D H66D 120.0 . . ?
C65D C66D H66D 120.0 . . ?
C66D C67D C62D 120.0 . . ?
C66D C67D C74D 120.7(14) . . ?
C62D C67D C74D 119.2(14) . . ?
C63D C68D C69D 109.5(14) . . ?
C63D C68D C70D 119.3(18) . . ?
C69D C68D C70D 109.0(5) . . ?
C63D C68D H68D 106.1 . . ?
C69D C68D H68D 106.1 . . ?
C70D C68D H68D 106.1 . . ?
C68D C69D H69D 109.3 . . ?
C68D C69D H69E 109.0 . . ?
H69D C69D H69E 109.5 . . ?
C68D C69D H69F 110.1 . . ?
H69D C69D H69F 109.5 . . ?
H69E C69D H69F 109.5 . . ?
C68D C70D H70D 109.8 . . ?
C68D C70D H70E 108.6 . . ?
H70D C70D H70E 109.5 . . ?
C68D C70D H70F 110.0 . . ?
H70D C70D H70F 109.5 . . ?
H70E C70D H70F 109.5 . . ?
C65D C71D C72D 115.2(12) . . ?
C65D C71D C73D 117.0(13) . . ?
C72D C71D C73D 109.0(5) . . ?
C65D C71D H71D 104.7 . . ?
C72D C71D H71D 104.7 . . ?
C73D C71D H71D 104.7 . . ?
C71D C72D H72D 106.6 . . ?
C71D C72D H72E 109.3 . . ?
H72D C72D H72E 109.5 . . ?
C71D C72D H72F 112.4 . . ?
H72D C72D H72F 109.5 . . ?
H72E C72D H72F 109.5 . . ?
C71D C73D H73D 109.4 . . ?
C71D C73D H73E 112.0 . . ?
H73D C73D H73E 109.5 . . ?
C71D C73D H73F 107.0 . . ?
H73D C73D H73F 109.5 . . ?
H73E C73D H73F 109.5 . . ?
C67D C74D C76D 105.9(19) . . ?
C67D C74D C75D 104.2(19) . . ?
C76D C74D C75D 109.0(5) . . ?
C67D C74D H74D 112.4 . . ?
C76D C74D H74D 112.4 . . ?
C75D C74D H74D 112.4 . . ?
C74D C75D H75D 106.8 . . ?
C74D C75D H75E 109.7 . . ?
H75D C75D H75E 109.5 . . ?
C74D C75D H75F 111.9 . . ?
H75D C75D H75F 109.5 . . ?
H75E C75D H75F 109.5 . . ?
C74D C76D H76D 106.6 . . ?
C74D C76D H76E 109.9 . . ?
H76D C76D H76E 109.5 . . ?
C74D C76D H76F 111.9 . . ?
H76D C76D H76F 109.5 . . ?
H76E C76D H76F 109.5 . . ?
C78 C77 C82 120.0 . . ?
C78 C77 C60 119.3(7) . . ?
C82 C77 C60 120.7(7) . . ?
C77 C78 C79 120.0 . . ?
C77 C78 C83 123.2(8) . . ?
C79 C78 C83 116.8(8) . . ?
C80 C79 C78 120.0 . . ?
C80 C79 H79 120.0 . . ?
C78 C79 H79 120.0 . . ?
C79 C80 C81 120.0 . . ?
C79 C80 C86 116.4(10) . . ?
C81 C80 C86 123.5(10) . . ?
C80 C81 C82 120.0 . . ?
C80 C81 H81 120.0 . . ?
C82 C81 H81 120.0 . . ?
C81 C82 C77 120.0 . . ?
C81 C82 C89 117.9(7) . . ?
C77 C82 C89 121.9(7) . . ?
C78 C83 C85 114.2(17) . . ?
C78 C83 C84 113.2(14) . . ?
C85 C83 C84 109.5(15) . . ?
C78 C83 H83 106.5 . . ?
C85 C83 H83 106.5 . . ?
C84 C83 H83 106.5 . . ?
C83 C84 H84A 109.1 . . ?
C83 C84 H84B 109.8 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 108.9 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 110.0 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C87 C86 C88 113(2) . . ?
C87 C86 C80 115.1(18) . . ?
C88 C86 C80 108.3(13) . . ?
C87 C86 H86 106.5 . . ?
C88 C86 H86 106.5 . . ?
C80 C86 H86 106.5 . . ?
C86 C87 H87A 109.2 . . ?
C86 C87 H87B 109.8 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.4 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.3 . . ?
C86 C88 H88B 109.8 . . ?
H88A C88 H88B 109.5 . . ?
C86 C88 H88C 109.3 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C89 C91 110.7(13) . . ?
C90 C89 C82 111.3(15) . . ?
C91 C89 C82 115(2) . . ?
C90 C89 H89 106.2 . . ?
C91 C89 H89 106.2 . . ?
C82 C89 H89 106.2 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.3 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.6 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 110.4 . . ?
C89 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C89 C91 H91C 108.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C78D C77D C82D 120.0 . . ?
C78D C77D C60 117.5(13) . . ?
C82D C77D C60 122.5(13) . . ?
C79D C78D C77D 120.0 . . ?
C79D C78D C83D 117.4(13) . . ?
C77D C78D C83D 122.3(13) . . ?
C78D C79D C80D 120.0 . . ?
C78D C79D H79D 120.0 . . ?
C80D C79D H79D 120.0 . . ?
C81D C80D C79D 120.0 . . ?
C81D C80D C86D 124.1(16) . . ?
C79D C80D C86D 115.7(16) . . ?
C80D C81D C82D 120.0 . . ?
C80D C81D H81D 120.0 . . ?
C82D C81D H81D 120.0 . . ?
C81D C82D C77D 120.0 . . ?
C81D C82D C89D 119.9(15) . . ?
C77D C82D C89D 119.8(15) . . ?
C85D C83D C84D 111(2) . . ?
C85D C83D C78D 112(3) . . ?
C84D C83D C78D 111(3) . . ?
C85D C83D H83D 107.3 . . ?
C84D C83D H83D 107.3 . . ?
C78D C83D H83D 107.3 . . ?
C83D C84D H84D 109.7 . . ?
C83D C84D H84E 109.3 . . ?
H84D C84D H84E 109.5 . . ?
C83D C84D H84F 109.4 . . ?
H84D C84D H84F 109.5 . . ?
H84E C84D H84F 109.5 . . ?
C83D C85D H85D 109.4 . . ?
C83D C85D H85E 108.7 . . ?
H85D C85D H85E 109.5 . . ?
C83D C85D H85F 110.3 . . ?
H85D C85D H85F 109.5 . . ?
H85E C85D H85F 109.5 . . ?
C80D C86D C88D 118(2) . . ?
C80D C86D C87D 113(2) . . ?
C88D C86D C87D 113(2) . . ?
C80D C86D H86D 103.1 . . ?
C88D C86D H86D 103.1 . . ?
C87D C86D H86D 103.1 . . ?
C86D C87D H87D 109.3 . . ?
C86D C87D H87E 109.1 . . ?
H87D C87D H87E 109.5 . . ?
C86D C87D H87F 110.1 . . ?
H87D C87D H87F 109.5 . . ?
H87E C87D H87F 109.5 . . ?
C86D C88D H88D 111.2 . . ?
C86D C88D H88E 108.4 . . ?
H88D C88D H88E 109.5 . . ?
C86D C88D H88F 108.7 . . ?
H88D C88D H88F 109.5 . . ?
H88E C88D H88F 109.5 . . ?
C82D C89D C91D 101(4) . . ?
C82D C89D C90D 114(3) . . ?
C91D C89D C90D 110(2) . . ?
C82D C89D H89D 110.6 . . ?
C91D C89D H89D 110.6 . . ?
C90D C89D H89D 110.6 . . ?
C89D C90D H90D 109.0 . . ?
C89D C90D H90E 109.4 . . ?
H90D C90D H90E 109.5 . . ?
C89D C90D H90F 110.0 . . ?
H90D C90D H90F 109.5 . . ?
H90E C90D H90F 109.5 . . ?
C89D C91D H91D 107.5 . . ?
C89D C91D H91E 109.7 . . ?
H91D C91D H91E 109.5 . . ?
C89D C91D H91F 111.1 . . ?
H91D C91D H91F 109.5 . . ?
H91E C91D H91F 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
Se2 P1 N1 C7 52.5(9) . . . . ?
Se1 P1 N1 C7 -43.4(9) . . . . ?
Se2 P1 N1 C14 -136.0(5) . . . . ?
Se1 P1 N1 C14 128.1(5) . . . . ?
Se3 P2 C1 C2 1.8(10) . . . . ?
Se2 P2 C1 C2 -126.4(8) . . . . ?
Se1 P2 C1 C2 134.1(8) . . . . ?
Se3 P2 C1 C6 179.4(7) . . . . ?
Se2 P2 C1 C6 51.2(9) . . . . ?
Se1 P2 C1 C6 -48.3(9) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
P2 C1 C2 C3 177.5(11) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
P2 C1 C6 C5 -177.6(11) . . . . ?
C14 N1 C7 C8 62.1(10) . . . . ?
P1 N1 C7 C8 -126.7(9) . . . . ?
N1 C7 C8 C9 -79.7(10) . . . . ?
N1 C7 C8 C13 99.1(8) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C7 C8 C9 C10 178.8(10) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C7 C8 C13 C12 -178.9(9) . . . . ?
Se2D P1D N1D C14 -131.6(6) . . . . ?
Se1D P1D N1D C14 131.0(6) . . . . ?
Se2D P1D N1D C7D 50.4(10) . . . . ?
Se1D P1D N1D C7D -47.0(10) . . . . ?
Se3D P2D C1D C2D 177.2(6) . . . . ?
Se2D P2D C1D C2D 46.1(8) . . . . ?
Se1D P2D C1D C2D -52.4(8) . . . . ?
Se3D P2D C1D C6D 2.5(9) . . . . ?
Se2D P2D C1D C6D -128.6(7) . . . . ?
Se1D P2D C1D C6D 132.9(7) . . . . ?
C6D C1D C2D C3D 0.0 . . . . ?
P2D C1D C2D C3D -174.6(10) . . . . ?
C1D C2D C3D C4D 0.0 . . . . ?
C2D C3D C4D C5D 0.0 . . . . ?
C3D C4D C5D C6D 0.0 . . . . ?
C4D C5D C6D C1D 0.0 . . . . ?
C2D C1D C6D C5D 0.0 . . . . ?
P2D C1D C6D C5D 174.7(10) . . . . ?
C14 N1D C7D C8D 56.9(13) . . . . ?
P1D N1D C7D C8D -125.0(11) . . . . ?
N1D C7D C8D C9D -86.0(12) . . . . ?
N1D C7D C8D C13D 92.7(10) . . . . ?
C13D C8D C9D C10D 0.0 . . . . ?
C7D C8D C9D C10D 178.7(11) . . . . ?
C8D C9D C10D C11D 0.0 . . . . ?
C9D C10D C11D C12D 0.0 . . . . ?
C10D C11D C12D C13D 0.0 . . . . ?
C11D C12D C13D C8D 0.0 . . . . ?
C9D C8D C13D C12D 0.0 . . . . ?
C7D C8D C13D C12D -178.8(10) . . . . ?
C7D N1D C14 C19 74.8(10) . . . . ?
P1D N1D C14 C19 -103.5(7) . . . . ?
C7D N1D C14 C15 -125.9(7) . . . . ?
P1D N1D C14 C15 55.8(9) . . . . ?
C7 N1 C14 C19 -127.4(7) . . . . ?
P1 N1 C14 C19 60.3(7) . . . . ?
C7 N1 C14 C15 66.1(10) . . . . ?
P1 N1 C14 C15 -106.2(6) . . . . ?
C19 C14 C15 C16 2.1(7) . . . . ?
N1D C14 C15 C16 -157.2(7) . . . . ?
N1 C14 C15 C16 168.4(6) . . . . ?
C19 C14 C15 C20 -178.6(4) . . . . ?
N1D C14 C15 C20 22.1(8) . . . . ?
N1 C14 C15 C20 -12.4(8) . . . . ?
C14 C15 C16 C17 -2.0(9) . . . . ?
C20 C15 C16 C17 178.7(6) . . . . ?
C15 C16 C17 C18 -0.5(12) . . . . ?
C16 C17 C18 C19 2.8(13) . . . . ?
C17 C18 C19 C14 -2.5(10) . . . . ?
C17 C18 C19 C56 176.5(7) . . . . ?
C15 C14 C19 C18 0.1(7) . . . . ?
N1D C14 C19 C18 158.7(7) . . . . ?
N1 C14 C19 C18 -166.6(6) . . . . ?
C15 C14 C19 C56 -178.8(4) . . . . ?
N1D C14 C19 C56 -20.2(8) . . . . ?
N1 C14 C19 C56 14.5(8) . . . . ?
C16 C15 C20 C25 54.9(6) . . . . ?
C14 C15 C20 C25 -124.4(5) . . . . ?
C16 C15 C20 C21 -119.4(5) . . . . ?
C14 C15 C20 C21 61.3(6) . . . . ?
C25 C20 C21 C22 -0.5(7) . . . . ?
C15 C20 C21 C22 173.6(4) . . . . ?
C20 C21 C22 C23 0.5(7) . . . . ?
C20 C21 C22 C26 -177.7(4) . . . . ?
C21 C22 C23 C24 -0.6(7) . . . . ?
C26 C22 C23 C24 177.6(5) . . . . ?
C22 C23 C24 C25 0.7(8) . . . . ?
C22 C23 C24 C41 -176.2(5) . . . . ?
C21 C20 C25 C24 0.7(7) . . . . ?
C15 C20 C25 C24 -173.7(4) . . . . ?
C23 C24 C25 C20 -0.8(7) . . . . ?
C41 C24 C25 C20 176.2(5) . . . . ?
C23 C22 C26 C27 78.2(7) . . . . ?
C21 C22 C26 C27 -103.7(6) . . . . ?
C23 C22 C26 C31 -99.7(6) . . . . ?
C21 C22 C26 C31 78.4(7) . . . . ?
C31 C26 C27 C28 -1.0(9) . . . . ?
C22 C26 C27 C28 -178.9(6) . . . . ?
C31 C26 C27 C32 176.6(6) . . . . ?
C22 C26 C27 C32 -1.3(9) . . . . ?
C26 C27 C28 C29 1.5(11) . . . . ?
C32 C27 C28 C29 -176.1(7) . . . . ?
C27 C28 C29 C30 -1.3(12) . . . . ?
C27 C28 C29 C35D 170.5(12) . . . . ?
C27 C28 C29 C35 -175.1(11) . . . . ?
C28 C29 C30 C31 0.5(13) . . . . ?
C35D C29 C30 C31 -169.6(14) . . . . ?
C35 C29 C30 C31 175.2(10) . . . . ?
C29 C30 C31 C26 0.0(11) . . . . ?
C29 C30 C31 C38 179.0(7) . . . . ?
C27 C26 C31 C30 0.3(9) . . . . ?
C22 C26 C31 C30 178.2(6) . . . . ?
C27 C26 C31 C38 -178.7(6) . . . . ?
C22 C26 C31 C38 -0.8(8) . . . . ?
C26 C27 C32 C34 137.6(7) . . . . ?
C28 C27 C32 C34 -44.9(9) . . . . ?
C26 C27 C32 C33 -100.3(7) . . . . ?
C28 C27 C32 C33 77.3(8) . . . . ?
C28 C29 C35 C37 -42(2) . . . . ?
C30 C29 C35 C37 143.6(13) . . . . ?
C28 C29 C35 C36 76.6(17) . . . . ?
C30 C29 C35 C36 -97.4(15) . . . . ?
C28 C29 C35D C36D 119.2(18) . . . . ?
C30 C29 C35D C36D -70(2) . . . . ?
C28 C29 C35D C37D -110.0(16) . . . . ?
C30 C29 C35D C37D 61(2) . . . . ?
C30 C31 C38 C40D -57(3) . . . . ?
C26 C31 C38 C40D 122(3) . . . . ?
C30 C31 C38 C39 46.3(16) . . . . ?
C26 C31 C38 C39 -134.7(15) . . . . ?
C30 C31 C38 C39D 73.7(15) . . . . ?
C26 C31 C38 C39D -107.3(14) . . . . ?
C30 C31 C38 C40 -75(2) . . . . ?
C26 C31 C38 C40 104(2) . . . . ?
C25 C24 C41 C46 93.0(7) . . . . ?
C23 C24 C41 C46 -90.2(7) . . . . ?
C25 C24 C41 C42 -87.0(7) . . . . ?
C23 C24 C41 C42 89.9(7) . . . . ?
C46 C41 C42 C43 -1.3(11) . . . . ?
C24 C41 C42 C43 178.6(8) . . . . ?
C46 C41 C42 C47 179.8(7) . . . . ?
C24 C41 C42 C47 -0.3(11) . . . . ?
C41 C42 C43 C44 -1.0(15) . . . . ?
C47 C42 C43 C44 177.9(10) . . . . ?
C42 C43 C44 C45 4.4(17) . . . . ?
C42 C43 C44 C50 -174.4(11) . . . . ?
C43 C44 C45 C46 -5.6(15) . . . . ?
C50 C44 C45 C46 173.3(10) . . . . ?
C42 C41 C46 C45 0.2(10) . . . . ?
C24 C41 C46 C45 -179.8(6) . . . . ?
C42 C41 C46 C53 -179.7(7) . . . . ?
C24 C41 C46 C53 0.3(10) . . . . ?
C44 C45 C46 C41 3.4(13) . . . . ?
C44 C45 C46 C53 -176.7(9) . . . . ?
C43 C42 C47 C49 -41.9(14) . . . . ?
C41 C42 C47 C49 137.0(10) . . . . ?
C43 C42 C47 C48 84.5(11) . . . . ?
C41 C42 C47 C48 -96.6(10) . . . . ?
C45 C44 C50 C51 -175(3) . . . . ?
C43 C44 C50 C51 4(3) . . . . ?
C45 C44 C50 C52D 128.7(18) . . . . ?
C43 C44 C50 C52D -52(2) . . . . ?
C45 C44 C50 C51D -106.1(18) . . . . ?
C43 C44 C50 C51D 73(2) . . . . ?
C45 C44 C50 C52 50.1(19) . . . . ?
C43 C44 C50 C52 -131.0(15) . . . . ?
C41 C46 C53 C54 -116.9(9) . . . . ?
C45 C46 C53 C54 63.2(11) . . . . ?
C41 C46 C53 C55 117.4(8) . . . . ?
C45 C46 C53 C55 -62.5(9) . . . . ?
C18 C19 C56 C61 -117.8(6) . . . . ?
C14 C19 C56 C61 61.1(7) . . . . ?
C18 C19 C56 C57 56.8(7) . . . . ?
C14 C19 C56 C57 -124.3(5) . . . . ?
C61 C56 C57 C58 -0.4(8) . . . . ?
C19 C56 C57 C58 -175.2(5) . . . . ?
C56 C57 C58 C59 2.5(9) . . . . ?
C56 C57 C58 C62 -173.2(10) . . . . ?
C56 C57 C58 C62D 174.8(9) . . . . ?
C57 C58 C59 C60 -2.4(9) . . . . ?
C62 C58 C59 C60 173.5(10) . . . . ?
C62D C58 C59 C60 -174.3(10) . . . . ?
C58 C59 C60 C61 0.0(9) . . . . ?
C58 C59 C60 C77D -174.0(11) . . . . ?
C58 C59 C60 C77 173.4(7) . . . . ?
C59 C60 C61 C56 2.2(9) . . . . ?
C77D C60 C61 C56 176.5(11) . . . . ?
C77 C60 C61 C56 -170.8(7) . . . . ?
C57 C56 C61 C60 -2.0(8) . . . . ?
C19 C56 C61 C60 172.6(5) . . . . ?
C57 C58 C62 C63 76.2(18) . . . . ?
C59 C58 C62 C63 -99.5(18) . . . . ?
C57 C58 C62 C67 -106.3(13) . . . . ?
C59 C58 C62 C67 78.0(14) . . . . ?
C67 C62 C63 C64 0.0 . . . . ?
C58 C62 C63 C64 178(2) . . . . ?
C67 C62 C63 C68 -178.6(18) . . . . ?
C58 C62 C63 C68 -1(2) . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C68 C63 C64 C65 178.7(18) . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C63 C64 C65 C71 -179.9(17) . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C71 C65 C66 C67 180(2) . . . . ?
C65 C66 C67 C62 0.0 . . . . ?
C65 C66 C67 C74 175(2) . . . . ?
C63 C62 C67 C66 0.0 . . . . ?
C58 C62 C67 C66 -178(2) . . . . ?
C63 C62 C67 C74 -174(2) . . . . ?
C58 C62 C67 C74 8.0(17) . . . . ?
C64 C63 C68 C69 -80.7(19) . . . . ?
C62 C63 C68 C69 97.9(16) . . . . ?
C64 C63 C68 C70 45(2) . . . . ?
C62 C63 C68 C70 -136.1(15) . . . . ?
C64 C65 C71 C73 98.4(17) . . . . ?
C66 C65 C71 C73 -82(2) . . . . ?
C64 C65 C71 C72 -141.2(17) . . . . ?
C66 C65 C71 C72 39(2) . . . . ?
C66 C67 C74 C76 43(3) . . . . ?
C62 C67 C74 C76 -142.4(17) . . . . ?
C66 C67 C74 C75 -96(2) . . . . ?
C62 C67 C74 C75 78(2) . . . . ?
C57 C58 C62D C63D 79.2(15) . . . . ?
C59 C58 C62D C63D -108.8(14) . . . . ?
C57 C58 C62D C67D -103.2(13) . . . . ?
C59 C58 C62D C67D 68.8(16) . . . . ?
C67D C62D C63D C64D 0.0 . . . . ?
C58 C62D C63D C64D 178(2) . . . . ?
C67D C62D C63D C68D -176.6(18) . . . . ?
C58 C62D C63D C68D 1.1(19) . . . . ?
C62D C63D C64D C65D 0.0 . . . . ?
C68D C63D C64D C65D 177.0(16) . . . . ?
C63D C64D C65D C66D 0.0 . . . . ?
C63D C64D C65D C71D -168.0(17) . . . . ?
C64D C65D C66D C67D 0.0 . . . . ?
C71D C65D C66D C67D 166.9(18) . . . . ?
C65D C66D C67D C62D 0.0 . . . . ?
C65D C66D C67D C74D 176(2) . . . . ?
C63D C62D C67D C66D 0.0 . . . . ?
C58 C62D C67D C66D -178(2) . . . . ?
C63D C62D C67D C74D -176(2) . . . . ?
C58 C62D C67D C74D 6.5(17) . . . . ?
C64D C63D C68D C69D -86.9(17) . . . . ?
C62D C63D C68D C69D 89.9(17) . . . . ?
C64D C63D C68D C70D 40(2) . . . . ?
C62D C63D C68D C70D -143.6(16) . . . . ?
C64D C65D C71D C72D 179.0(15) . . . . ?
C66D C65D C71D C72D 11(2) . . . . ?
C64D C65D C71D C73D 49(2) . . . . ?
C66D C65D C71D C73D -118.6(18) . . . . ?
C66D C67D C74D C76D 67(2) . . . . ?
C62D C67D C74D C76D -117.2(14) . . . . ?
C66D C67D C74D C75D -48(2) . . . . ?
C62D C67D C74D C75D 127.8(13) . . . . ?
C61 C60 C77 C78 73.6(10) . . . . ?
C59 C60 C77 C78 -99.5(9) . . . . ?
C61 C60 C77 C82 -106.0(8) . . . . ?
C59 C60 C77 C82 80.9(8) . . . . ?
C82 C77 C78 C79 0.0 . . . . ?
C60 C77 C78 C79 -179.5(10) . . . . ?
C82 C77 C78 C83 -178.7(12) . . . . ?
C60 C77 C78 C83 1.8(14) . . . . ?
C77 C78 C79 C80 0.0 . . . . ?
C83 C78 C79 C80 178.7(11) . . . . ?
C78 C79 C80 C81 0.0 . . . . ?
C78 C79 C80 C86 -178.2(12) . . . . ?
C79 C80 C81 C82 0.0 . . . . ?
C86 C80 C81 C82 178.0(13) . . . . ?
C80 C81 C82 C77 0.0 . . . . ?
C80 C81 C82 C89 -174.8(13) . . . . ?
C78 C77 C82 C81 0.0 . . . . ?
C60 C77 C82 C81 179.5(11) . . . . ?
C78 C77 C82 C89 174.6(13) . . . . ?
C60 C77 C82 C89 -5.9(11) . . . . ?
C77 C78 C83 C85 101(2) . . . . ?
C79 C78 C83 C85 -77(2) . . . . ?
C77 C78 C83 C84 -132.3(18) . . . . ?
C79 C78 C83 C84 49(2) . . . . ?
C79 C80 C86 C87 -136.2(19) . . . . ?
C81 C80 C86 C87 46(2) . . . . ?
C79 C80 C86 C88 95.7(17) . . . . ?
C81 C80 C86 C88 -82.4(19) . . . . ?
C81 C82 C89 C90 -57.3(17) . . . . ?
C77 C82 C89 C90 128.1(15) . . . . ?
C81 C82 C89 C91 70(2) . . . . ?
C77 C82 C89 C91 -105(2) . . . . ?
C61 C60 C77D C78D 74.9(16) . . . . ?
C59 C60 C77D C78D -110.9(14) . . . . ?
C61 C60 C77D C82D -108.0(12) . . . . ?
C59 C60 C77D C82D 66.1(14) . . . . ?
C82D C77D C78D C79D 0.0 . . . . ?
C60 C77D C78D C79D 177.1(19) . . . . ?
C82D C77D C78D C83D -173(2) . . . . ?
C60 C77D C78D C83D 4(2) . . . . ?
C77D C78D C79D C80D 0.0 . . . . ?
C83D C78D C79D C80D 173(2) . . . . ?
C78D C79D C80D C81D 0.0 . . . . ?
C78D C79D C80D C86D 175(2) . . . . ?
C79D C80D C81D C82D 0.0 . . . . ?
C86D C80D C81D C82D -174(2) . . . . ?
C80D C81D C82D C77D 0.0 . . . . ?
C80D C81D C82D C89D 174(3) . . . . ?
C78D C77D C82D C81D 0.0 . . . . ?
C60 C77D C82D C81D -177(2) . . . . ?
C78D C77D C82D C89D -174(3) . . . . ?
C60 C77D C82D C89D 9(2) . . . . ?
C79D C78D C83D C85D -80(4) . . . . ?
C77D C78D C83D C85D 93(3) . . . . ?
C79D C78D C83D C84D 45(3) . . . . ?
C77D C78D C83D C84D -141(3) . . . . ?
C81D C80D C86D C88D -64(3) . . . . ?
C79D C80D C86D C88D 122(3) . . . . ?
C81D C80D C86D C87D 73(3) . . . . ?
C79D C80D C86D C87D -102(3) . . . . ?
C81D C82D C89D C91D 76(4) . . . . ?
C77D C82D C89D C91D -110(4) . . . . ?
C81D C82D C89D C90D -42(4) . . . . ?
C77D C82D C89D C90D 132(3) . . . . ?

_refine_diff_density_max         2.201
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.101


# start Validation Reply Form
_vrf_RINTA01_24338_sq            
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Poor crystal and data quality. Disorder and solvent loss 
contribute to loss of high resolution data. 
;
_vrf_PLAT020_24338_sq            
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.278 Report
RESPONSE: Poor crystal and data quality. Disorder and solvent loss 
contribute to loss of high resolution data. 
;
_vrf_PLAT084_24338_sq            
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.44 Report
RESPONSE: Poor crystal and data quality. Disorder and solvent loss 
contribute to loss of high resolution data. 
;
# end Validation Reply Form





