# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_22005
_database_code_depnum_ccdc_archive 'CCDC 2263985'
loop_
_audit_author_name
_audit_author_address
'Maren Pink' 'Indiana University'
_audit_update_record             
;
2023-05-18 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C65 H65 N5, C17 H16 O3 P, C16 H36 N, 1.5(C6 H14)'
_chemical_formula_sum            'C107 H138 N6 O3 P'
_chemical_formula_weight         1587.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.9708(14)
_cell_length_b                   16.8532(14)
_cell_length_c                   19.6348(16)
_cell_angle_alpha                98.989(2)
_cell_angle_beta                 107.266(2)
_cell_angle_gamma                97.797(2)
_cell_volume                     4891.0(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      22.74

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_F_000             1722
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.109
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6881
_exptl_absorpt_correction_T_max  0.7452
_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      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_details      
'1 deg frames, 50 and 2 s, 5 cm detector distance'
_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            185443
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.891
_diffrn_reflns_theta_max         25.088
_diffrn_reflns_theta_full        25.088
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             17340
_reflns_number_gt                11473
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       '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-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
C. B. Hübschle, G. M. Sheldrick and B. Dittrich
"ShelXle: a Qt graphical user interface for SHELXL"
J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_publication_material  'APEX4 v2021.6-RC4 (Bruker AXS, 2021)'
_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)+(0.1656P)²+4.6390P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17340
_refine_ls_number_parameters     1351
_refine_ls_number_restraints     3352
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0924
_refine_ls_wR_factor_ref         0.3030
_refine_ls_wR_factor_gt          0.2653
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      0.960
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1S C 1.0111(4) 0.1381(4) 0.9460(3) 0.1130(19) Uani 1 1 d D U . . .
H1SA H 0.987090 0.180577 0.921702 0.170 Uiso 1 1 calc R U . . .
H1SB H 1.057343 0.163795 0.992655 0.170 Uiso 1 1 calc R U . . .
H1SC H 0.962810 0.102884 0.954699 0.170 Uiso 1 1 calc R U . . .
C2S C 1.0513(5) 0.0868(4) 0.8979(4) 0.119(2) Uani 1 1 d D U . . .
H2SA H 1.005239 0.064625 0.849584 0.143 Uiso 1 1 calc R U . . .
H2SB H 1.100848 0.122696 0.890404 0.143 Uiso 1 1 calc R U . . .
C3S C 1.0850(5) 0.0192(4) 0.9273(3) 0.119(2) Uani 1 1 d D U . . .
H3SA H 1.034809 -0.015398 0.935052 0.142 Uiso 1 1 calc R U . . .
H3SB H 1.129905 0.042526 0.975963 0.142 Uiso 1 1 calc R U . . .
C4S C 1.1259(6) -0.0347(5) 0.8860(4) 0.137(3) Uani 1 1 d D U . . .
H4SA H 1.079598 -0.061008 0.838674 0.164 Uiso 1 1 calc R U . . .
H4SB H 1.173234 0.000379 0.875187 0.164 Uiso 1 1 calc R U . . .
C5S C 1.1644(9) -0.0983(6) 0.9170(5) 0.194(4) Uani 1 1 d D U . . .
H5SA H 1.119060 -0.131317 0.931635 0.232 Uiso 1 1 calc R U . . .
H5SB H 1.214922 -0.072402 0.961916 0.232 Uiso 1 1 calc R U . . .
C6S C 1.1982(9) -0.1559(7) 0.8683(6) 0.222(6) Uani 1 1 d D U . . .
H6SA H 1.245705 -0.178768 0.898504 0.333 Uiso 1 1 calc R U . . .
H6SB H 1.221716 -0.125670 0.837019 0.333 Uiso 1 1 calc R U . . .
H6SC H 1.148872 -0.200432 0.837843 0.333 Uiso 1 1 calc R U . . .
C7S C 0.577(3) 0.162(2) -0.033(2) 0.160(7) Uani 0.5 1 d D U P A -1
H7SA H 0.554232 0.191429 -0.071662 0.240 Uiso 0.5 1 d R U P A -1
H7SB H 0.632193 0.145519 -0.035519 0.240 Uiso 0.5 1 d R U P A -1
H7SC H 0.587842 0.197771 0.014677 0.240 Uiso 0.5 1 d R U P A -1
C8S C 0.504(4) 0.083(3) -0.042(3) 0.161(7) Uani 0.5 1 d D U P A -1
H8SA H 0.451430 0.101041 -0.032267 0.194 Uiso 0.5 1 calc R U P A -1
H8SB H 0.484603 0.052483 -0.092718 0.194 Uiso 0.5 1 calc R U P A -1
C9S C 0.534(4) 0.025(3) 0.007(3) 0.145(7) Uani 0.5 1 d D U P A -1
H9SA H 0.558999 0.057537 0.057575 0.174 Uiso 0.5 1 calc R U P A -1
H9SB H 0.583700 0.004259 -0.005521 0.174 Uiso 0.5 1 calc R U P A -1
C10S C 0.468(4) -0.046(3) 0.006(3) 0.145(7) Uani 0.5 1 d D U P A -1
H10A H 0.419799 -0.024871 0.021160 0.174 Uiso 0.5 1 calc R U P A -1
H10B H 0.440194 -0.076465 -0.045210 0.174 Uiso 0.5 1 calc R U P A -1
C11S C 0.498(4) -0.104(3) 0.050(3) 0.161(7) Uani 0.5 1 d D U P A -1
H11G H 0.525970 -0.072088 0.100363 0.194 Uiso 0.5 1 calc R U P A -1
H11H H 0.546132 -0.123483 0.034300 0.194 Uiso 0.5 1 calc R U P A -1
C12S C 0.437(3) -0.182(3) 0.055(2) 0.160(7) Uani 0.5 1 d D U P A -1
H12G H 0.374657 -0.183001 0.028189 0.240 Uiso 0.5 1 d R U P A -1
H12H H 0.443511 -0.181561 0.106701 0.240 Uiso 0.5 1 d R U P A -1
H12I H 0.455385 -0.231335 0.034870 0.240 Uiso 0.5 1 d R U P A -1
C1 C 0.7357(4) 0.5605(3) 0.4070(3) 0.0457(10) Uani 0.6030(15) 1 d D . P B 1
H1 H 0.701527 0.551730 0.438264 0.055 Uiso 0.6030(15) 1 calc R U P B 1
C2 C 0.8031(5) 0.6258(4) 0.4346(3) 0.0444(12) Uani 0.6030(15) 1 d D . P B 1
C3 C 0.8731(5) 0.6399(6) 0.4027(6) 0.047(2) Uani 0.6030(15) 1 d D . P B 1
N1 N 0.9325(5) 0.6643(6) 0.3866(6) 0.088(2) Uani 0.6030(15) 1 d D . P B 1
C4 C 0.8234(4) 0.6803(4) 0.5080(3) 0.0412(12) Uani 0.6030(15) 1 d D . P B 1
C5 C 0.7811(4) 0.6583(3) 0.5561(3) 0.0414(12) Uani 0.6030(15) 1 d D . P B 1
H5 H 0.739216 0.608193 0.542741 0.050 Uiso 0.6030(15) 1 calc R U P B 1
C6 C 0.7992(4) 0.7089(4) 0.6241(4) 0.0403(12) Uani 0.6030(15) 1 d D . P B 1
C7 C 0.8588(7) 0.7835(7) 0.6425(4) 0.0419(18) Uani 0.6030(15) 1 d D . P B 1
H7 H 0.869184 0.818748 0.688196 0.050 Uiso 0.6030(15) 1 calc R U P B 1
C8 C 0.9025(15) 0.8075(10) 0.5970(9) 0.0451(10) Uani 0.6030(15) 1 d D . P B 1
C9 C 0.8856(6) 0.7539(6) 0.5288(6) 0.0421(19) Uani 0.6030(15) 1 d D . P B 1
H9 H 0.916959 0.768359 0.496895 0.050 Uiso 0.6030(15) 1 calc R U P B 1
C10 C 0.9692(8) 0.8883(6) 0.6153(6) 0.0492(11) Uani 0.6030(15) 1 d D . P B 1
C11 C 0.9539(9) 0.9523(6) 0.6722(5) 0.070(2) Uani 0.6030(15) 1 d D . P B 1
H11A H 0.993386 1.004674 0.678474 0.105 Uiso 0.6030(15) 1 calc R U P B 1
H11B H 0.966923 0.934375 0.718706 0.105 Uiso 0.6030(15) 1 calc R U P B 1
H11C H 0.891499 0.959046 0.655842 0.105 Uiso 0.6030(15) 1 calc R U P B 1
C12 C 1.0633(10) 0.8707(13) 0.6473(8) 0.076(3) Uani 0.6030(15) 1 d D . P B 1
H12A H 1.106954 0.922253 0.664223 0.114 Uiso 0.6030(15) 1 calc R U P B 1
H12B H 1.077494 0.834823 0.609607 0.114 Uiso 0.6030(15) 1 calc R U P B 1
H12C H 1.065399 0.843691 0.688319 0.114 Uiso 0.6030(15) 1 calc R U P B 1
C13 C 0.9643(6) 0.9243(5) 0.5478(4) 0.0690(17) Uani 0.6030(15) 1 d D . P B 1
H13A H 1.012721 0.971881 0.560306 0.103 Uiso 0.6030(15) 1 calc R U P B 1
H13B H 0.906609 0.941157 0.530356 0.103 Uiso 0.6030(15) 1 calc R U P B 1
H13C H 0.970299 0.882855 0.509474 0.103 Uiso 0.6030(15) 1 calc R U P B 1
C14 C 0.7488(4) 0.6794(3) 0.6691(3) 0.0429(10) Uani 0.6030(15) 1 d D . P B 1
H14 H 0.693606 0.642905 0.643095 0.051 Uiso 0.6030(15) 1 calc R U P B 1
C15 C 0.7689(4) 0.6962(4) 0.7420(3) 0.0433(11) Uani 0.6030(15) 1 d D . P B 1
C16 C 0.849(3) 0.753(4) 0.7872(9) 0.056(3) Uani 0.6030(15) 1 d D . P B 1
N2 N 0.9153(8) 0.7920(9) 0.8270(4) 0.089(3) Uani 0.6030(15) 1 d D . P B 1
C17 C 0.7100(4) 0.6594(4) 0.7808(3) 0.0427(13) Uani 0.6030(15) 1 d D . P B 1
C18 C 0.6444(4) 0.5899(4) 0.7459(3) 0.0413(12) Uani 0.6030(15) 1 d D . P B 1
H18 H 0.636109 0.566388 0.696607 0.050 Uiso 0.6030(15) 1 calc R U P B 1
C19 C 0.5903(5) 0.5538(4) 0.7813(3) 0.0422(12) Uani 0.6030(15) 1 d D . P B 1
C20 C 0.5994(10) 0.5926(6) 0.8529(4) 0.0430(19) Uani 0.6030(15) 1 d D . P B 1
H20 H 0.562741 0.568549 0.877390 0.052 Uiso 0.6030(15) 1 calc R U P B 1
C21 C 0.6592(19) 0.6634(12) 0.8880(8) 0.043(2) Uani 0.6030(15) 1 d D . P B 1
C22 C 0.7207(5) 0.6928(6) 0.8530(4) 0.0425(19) Uani 0.6030(15) 1 d D . P B 1
H22 H 0.769857 0.736022 0.879733 0.051 Uiso 0.6030(15) 1 calc R U P B 1
C23 C 0.6754(13) 0.7065(11) 0.9669(6) 0.0470(19) Uani 0.6030(15) 1 d D . P B 1
C24 C 0.7513(12) 0.676(2) 1.0165(14) 0.075(3) Uani 0.6030(15) 1 d D . P B 1
H24A H 0.768685 0.708141 1.066189 0.112 Uiso 0.6030(15) 1 calc R U P B 1
H24B H 0.802635 0.681134 0.998719 0.112 Uiso 0.6030(15) 1 calc R U P B 1
H24C H 0.731545 0.618046 1.016378 0.112 Uiso 0.6030(15) 1 calc R U P B 1
C25 C 0.703(2) 0.7990(11) 0.9767(17) 0.073(3) Uani 0.6030(15) 1 d D . P B 1
H25A H 0.702284 0.826257 1.024268 0.109 Uiso 0.6030(15) 1 calc R U P B 1
H25B H 0.661575 0.818323 0.938009 0.109 Uiso 0.6030(15) 1 calc R U P B 1
H25C H 0.763753 0.811921 0.974005 0.109 Uiso 0.6030(15) 1 calc R U P B 1
C26 C 0.5924(12) 0.6907(13) 0.9895(10) 0.070(4) Uani 0.6030(15) 1 d D . P B 1
H26A H 0.605008 0.720774 1.039511 0.106 Uiso 0.6030(15) 1 calc R U P B 1
H26B H 0.575529 0.631917 0.987165 0.106 Uiso 0.6030(15) 1 calc R U P B 1
H26C H 0.543195 0.709052 0.956508 0.106 Uiso 0.6030(15) 1 calc R U P B 1
C27 C 0.5276(4) 0.4794(3) 0.7400(3) 0.0434(10) Uani 0.6030(15) 1 d D . P B 1
H27 H 0.513840 0.471956 0.688664 0.052 Uiso 0.6030(15) 1 calc R U P B 1
C28 C 0.4857(4) 0.4193(4) 0.7622(3) 0.0420(11) Uani 0.6030(15) 1 d D . P B 1
C29 C 0.501(4) 0.420(2) 0.8389(8) 0.055(3) Uani 0.6030(15) 1 d D . P B 1
N3 N 0.5041(12) 0.4208(6) 0.8979(5) 0.080(2) Uani 0.6030(15) 1 d D . P B 1
C30 C 0.4259(4) 0.3427(4) 0.7119(3) 0.0422(13) Uani 0.6030(15) 1 d D . P B 1
C31 C 0.4220(4) 0.3231(4) 0.6396(4) 0.0412(12) Uani 0.6030(15) 1 d D . P B 1
H31 H 0.456226 0.359565 0.621182 0.049 Uiso 0.6030(15) 1 calc R U P B 1
C32 C 0.3689(4) 0.2508(4) 0.5935(3) 0.0394(12) Uani 0.6030(15) 1 d D . P B 1
C33 C 0.3173(10) 0.1991(5) 0.6215(6) 0.0456(18) Uani 0.6030(15) 1 d D . P B 1
H33 H 0.278493 0.151273 0.589580 0.055 Uiso 0.6030(15) 1 calc R U P B 1
C34 C 0.3203(12) 0.2146(9) 0.6926(7) 0.0479(14) Uani 0.6030(15) 1 d D . P B 1
C35 C 0.3733(11) 0.2900(7) 0.7377(5) 0.0456(16) Uani 0.6030(15) 1 d D . P B 1
H35 H 0.372981 0.304523 0.786377 0.055 Uiso 0.6030(15) 1 calc R U P B 1
C36 C 0.2700(6) 0.1607(6) 0.7290(5) 0.0593(13) Uani 0.6030(15) 1 d D . P B 1
C37 C 0.2194(6) 0.2133(7) 0.7679(5) 0.080(3) Uani 0.6030(15) 1 d D . P B 1
H37A H 0.185809 0.179098 0.790759 0.120 Uiso 0.6030(15) 1 calc R U P B 1
H37B H 0.177877 0.236479 0.732330 0.120 Uiso 0.6030(15) 1 calc R U P B 1
H37C H 0.262192 0.257726 0.805384 0.120 Uiso 0.6030(15) 1 calc R U P B 1
C38 C 0.2027(6) 0.0889(5) 0.6745(5) 0.090(2) Uani 0.6030(15) 1 d D . P B 1
H38A H 0.173817 0.055067 0.700673 0.134 Uiso 0.6030(15) 1 calc R U P B 1
H38B H 0.233626 0.055748 0.648160 0.134 Uiso 0.6030(15) 1 calc R U P B 1
H38C H 0.157350 0.109559 0.639841 0.134 Uiso 0.6030(15) 1 calc R U P B 1
C39 C 0.3385(6) 0.1263(6) 0.7833(5) 0.094(2) Uani 0.6030(15) 1 d D . P B 1
H39A H 0.307394 0.087762 0.804381 0.140 Uiso 0.6030(15) 1 calc R U P B 1
H39B H 0.378131 0.171313 0.822219 0.140 Uiso 0.6030(15) 1 calc R U P B 1
H39C H 0.373978 0.097964 0.758058 0.140 Uiso 0.6030(15) 1 calc R U P B 1
C40 C 0.3731(4) 0.2363(3) 0.5192(3) 0.0441(10) Uani 0.6030(15) 1 d D . P B 1
H40 H 0.398478 0.283507 0.506073 0.053 Uiso 0.6030(15) 1 calc R U P B 1
C41 C 0.3478(5) 0.1686(4) 0.4664(3) 0.0415(11) Uani 0.6030(15) 1 d D . P B 1
C42 C 0.308(2) 0.0917(10) 0.4783(13) 0.042(4) Uani 0.6030(15) 1 d D . P B 1
N4 N 0.2665(16) 0.0316(7) 0.4806(8) 0.063(3) Uani 0.6030(15) 1 d D . P B 1
C43 C 0.3616(4) 0.1641(4) 0.3944(3) 0.0413(12) Uani 0.6030(15) 1 d D . P B 1
C44 C 0.4220(4) 0.2251(4) 0.3842(3) 0.0420(12) Uani 0.6030(15) 1 d D . P B 1
H44 H 0.455064 0.268949 0.423885 0.050 Uiso 0.6030(15) 1 calc R U P B 1
C45 C 0.4353(5) 0.2231(4) 0.3157(3) 0.0433(13) Uani 0.6030(15) 1 d D . P B 1
C46 C 0.3853(9) 0.1572(7) 0.2583(6) 0.049(2) Uani 0.6030(15) 1 d D . P B 1
H46 H 0.390048 0.157388 0.211208 0.059 Uiso 0.6030(15) 1 calc R U P B 1
C47 C 0.3297(13) 0.0922(10) 0.2672(7) 0.0489(15) Uani 0.6030(15) 1 d D . P B 1
C48 C 0.3132(11) 0.0999(9) 0.3348(6) 0.0459(17) Uani 0.6030(15) 1 d D . P B 1
H48 H 0.268223 0.060565 0.339938 0.055 Uiso 0.6030(15) 1 calc R U P B 1
C49 C 0.2820(7) 0.0182(6) 0.2045(6) 0.0522(15) Uani 0.6030(15) 1 d D . P B 1
C50 C 0.2137(9) -0.0391(7) 0.2237(6) 0.0627(17) Uani 0.6030(15) 1 d D . P B 1
H50A H 0.183098 -0.084560 0.182052 0.094 Uiso 0.6030(15) 1 calc R U P B 1
H50B H 0.169888 -0.008811 0.235490 0.094 Uiso 0.6030(15) 1 calc R U P B 1
H50C H 0.244450 -0.060648 0.265904 0.094 Uiso 0.6030(15) 1 calc R U P B 1
C51 C 0.2303(6) 0.0463(5) 0.1360(4) 0.0743(19) Uani 0.6030(15) 1 d D . P B 1
H51A H 0.192216 -0.001421 0.099439 0.112 Uiso 0.6030(15) 1 calc R U P B 1
H51B H 0.272708 0.074256 0.116129 0.112 Uiso 0.6030(15) 1 calc R U P B 1
H51C H 0.193131 0.083984 0.148795 0.112 Uiso 0.6030(15) 1 calc R U P B 1
C52 C 0.3515(11) -0.0288(12) 0.1855(9) 0.087(3) Uani 0.6030(15) 1 d D . P B 1
H52A H 0.320842 -0.075304 0.144752 0.131 Uiso 0.6030(15) 1 calc R U P B 1
H52B H 0.384016 -0.048882 0.228028 0.131 Uiso 0.6030(15) 1 calc R U P B 1
H52C H 0.393710 0.007913 0.171593 0.131 Uiso 0.6030(15) 1 calc R U P B 1
C53 C 0.5002(4) 0.2894(3) 0.3115(3) 0.0454(10) Uani 0.6030(15) 1 d D . P B 1
H53 H 0.515905 0.335463 0.350637 0.054 Uiso 0.6030(15) 1 calc R U P B 1
C54 C 0.5420(5) 0.2975(4) 0.2625(4) 0.0455(12) Uani 0.6030(15) 1 d D . P B 1
C55 C 0.5298(15) 0.2302(9) 0.2022(6) 0.043(3) Uani 0.6030(15) 1 d D . P B 1
N5 N 0.5140(9) 0.1833(5) 0.1488(6) 0.069(2) Uani 0.6030(15) 1 d D . P B 1
C56 C 0.6099(5) 0.3712(4) 0.2694(3) 0.0450(13) Uani 0.6030(15) 1 d D . P B 1
C57 C 0.6439(4) 0.4310(4) 0.3331(3) 0.0435(12) Uani 0.6030(15) 1 d D . P B 1
H57 H 0.624853 0.424142 0.373691 0.052 Uiso 0.6030(15) 1 calc R U P B 1
C58 C 0.7053(5) 0.5010(4) 0.3387(3) 0.0437(13) Uani 0.6030(15) 1 d D . P B 1
C59 C 0.7319(9) 0.5112(8) 0.2783(5) 0.0497(19) Uani 0.6030(15) 1 d D . P B 1
H59 H 0.771479 0.560045 0.281214 0.060 Uiso 0.6030(15) 1 calc R U P B 1
C60 C 0.703(2) 0.4530(16) 0.2153(9) 0.0527(13) Uani 0.6030(15) 1 d D . P B 1
C61 C 0.6397(13) 0.3831(8) 0.2107(6) 0.0495(18) Uani 0.6030(15) 1 d D . P B 1
H61 H 0.616909 0.343002 0.166605 0.059 Uiso 0.6030(15) 1 calc R U P B 1
C62 C 0.7314(12) 0.4614(11) 0.1484(7) 0.0593(12) Uani 0.6030(15) 1 d D . P B 1
C63 C 0.6509(12) 0.4611(8) 0.0821(9) 0.078(4) Uani 0.6030(15) 1 d D . P B 1
H63A H 0.671120 0.466936 0.040338 0.118 Uiso 0.6030(15) 1 calc R U P B 1
H63B H 0.621950 0.506872 0.093312 0.118 Uiso 0.6030(15) 1 calc R U P B 1
H63C H 0.608206 0.409419 0.070322 0.118 Uiso 0.6030(15) 1 calc R U P B 1
C64 C 0.7767(18) 0.3908(17) 0.1335(17) 0.102(5) Uani 0.6030(15) 1 d D . P B 1
H64A H 0.801461 0.397506 0.094224 0.153 Uiso 0.6030(15) 1 calc R U P B 1
H64B H 0.733069 0.339356 0.118919 0.153 Uiso 0.6030(15) 1 calc R U P B 1
H64C H 0.825028 0.389801 0.177741 0.153 Uiso 0.6030(15) 1 calc R U P B 1
C65 C 0.7984(14) 0.5406(14) 0.1624(8) 0.088(4) Uani 0.6030(15) 1 d D . P B 1
H65A H 0.823968 0.539098 0.122733 0.132 Uiso 0.6030(15) 1 calc R U P B 1
H65B H 0.846165 0.546259 0.208735 0.132 Uiso 0.6030(15) 1 calc R U P B 1
H65C H 0.767996 0.587197 0.164720 0.132 Uiso 0.6030(15) 1 calc R U P B 1
C1D C 0.7660(6) 0.6200(5) 0.4664(4) 0.0457(10) Uani 0.3970(15) 1 d D . P B 2
H1D H 0.713365 0.585356 0.465418 0.055 Uiso 0.3970(15) 1 calc R U P B 2
C2D C 0.7894(8) 0.6010(6) 0.4066(5) 0.0444(12) Uani 0.3970(15) 1 d D . P B 2
C3D C 0.8532(9) 0.6584(10) 0.3900(10) 0.047(2) Uani 0.3970(15) 1 d D . P B 2
N1D N 0.9016(9) 0.6874(10) 0.3639(9) 0.088(2) Uani 0.3970(15) 1 d D . P B 2
C58D C 0.7393(7) 0.5308(6) 0.3444(5) 0.0437(13) Uani 0.3970(15) 1 d D . P B 2
C57D C 0.6763(7) 0.4697(6) 0.3509(5) 0.0435(12) Uani 0.3970(15) 1 d D . P B 2
H57D H 0.665378 0.472000 0.396035 0.052 Uiso 0.3970(15) 1 calc R U P B 2
C56D C 0.6287(8) 0.4051(6) 0.2926(6) 0.0450(13) Uani 0.3970(15) 1 d D . P B 2
C61D C 0.647(2) 0.4021(14) 0.2263(10) 0.0495(18) Uani 0.3970(15) 1 d D . P B 2
H61D H 0.616839 0.357233 0.186840 0.059 Uiso 0.3970(15) 1 calc R U P B 2
C60D C 0.707(3) 0.461(2) 0.2170(13) 0.0527(13) Uani 0.3970(15) 1 d D . P B 2
C59D C 0.7558(16) 0.5262(14) 0.2779(9) 0.0497(19) Uani 0.3970(15) 1 d D . P B 2
H59D H 0.799840 0.566915 0.273142 0.060 Uiso 0.3970(15) 1 calc R U P B 2
C62D C 0.7334(18) 0.4568(16) 0.1476(10) 0.0593(12) Uani 0.3970(15) 1 d D . P B
2
C63D C 0.6495(19) 0.4296(15) 0.0801(15) 0.078(4) Uani 0.3970(15) 1 d D . P B 2
H63D H 0.664330 0.440404 0.037036 0.118 Uiso 0.3970(15) 1 calc R U P B 2
H63E H 0.603522 0.460115 0.086871 0.118 Uiso 0.3970(15) 1 calc R U P B 2
H63F H 0.627002 0.370863 0.073345 0.118 Uiso 0.3970(15) 1 calc R U P B 2
C64D C 0.798(3) 0.398(3) 0.149(3) 0.102(5) Uani 0.3970(15) 1 d D . P B 2
H64D H 0.822834 0.401203 0.109713 0.153 Uiso 0.3970(15) 1 calc R U P B 2
H64E H 0.765465 0.342141 0.142818 0.153 Uiso 0.3970(15) 1 calc R U P B 2
H64F H 0.845802 0.412864 0.196163 0.153 Uiso 0.3970(15) 1 calc R U P B 2
C65D C 0.779(2) 0.540(2) 0.1426(14) 0.088(4) Uani 0.3970(15) 1 d D . P B 2
H65D H 0.813373 0.532561 0.109046 0.132 Uiso 0.3970(15) 1 calc R U P B 2
H65E H 0.819013 0.568835 0.190970 0.132 Uiso 0.3970(15) 1 calc R U P B 2
H65F H 0.733500 0.572198 0.124407 0.132 Uiso 0.3970(15) 1 calc R U P B 2
C53D C 0.5654(6) 0.3452(5) 0.3069(4) 0.0454(10) Uani 0.3970(15) 1 d D . P B 2
H53D H 0.556393 0.360357 0.352495 0.054 Uiso 0.3970(15) 1 calc R U P B 2
C54D C 0.5171(8) 0.2720(6) 0.2673(6) 0.0455(12) Uani 0.3970(15) 1 d D . P B 2
C55D C 0.520(3) 0.2434(16) 0.1937(10) 0.043(3) Uani 0.3970(15) 1 d D . P B 2
N5D N 0.5351(16) 0.2072(10) 0.1450(10) 0.069(2) Uani 0.3970(15) 1 d D . P B 2
C45D C 0.4526(7) 0.2177(6) 0.2892(5) 0.0433(13) Uani 0.3970(15) 1 d D . P B 2
C44D C 0.4443(7) 0.2354(6) 0.3577(6) 0.0420(12) Uani 0.3970(15) 1 d D . P B 2
H44D H 0.480008 0.284202 0.390237 0.050 Uiso 0.3970(15) 1 calc R U P B 2
C43D C 0.3866(8) 0.1858(7) 0.3820(5) 0.0413(12) Uani 0.3970(15) 1 d D . P B 2
C48D C 0.3335(18) 0.1140(14) 0.3329(10) 0.0459(17) Uani 0.3970(15) 1 d D . P B
2
H48D H 0.299541 0.075351 0.349669 0.055 Uiso 0.3970(15) 1 calc R U P B 2
C47D C 0.330(2) 0.0993(16) 0.2625(10) 0.0489(15) Uani 0.3970(15) 1 d D . P B 2
C46D C 0.3954(16) 0.1480(12) 0.2409(9) 0.049(2) Uani 0.3970(15) 1 d D . P B 2
H46D H 0.399661 0.132707 0.193522 0.059 Uiso 0.3970(15) 1 calc R U P B 2
C49D C 0.2683(10) 0.0266(10) 0.2037(9) 0.0522(15) Uani 0.3970(15) 1 d D . P B 2
C50D C 0.1963(8) 0.0582(7) 0.1493(7) 0.0627(17) Uani 0.3970(15) 1 d D . P B 2
H50D H 0.159119 0.012440 0.109997 0.094 Uiso 0.3970(15) 1 calc R U P B 2
H50E H 0.225074 0.099047 0.128622 0.094 Uiso 0.3970(15) 1 calc R U P B 2
H50F H 0.158894 0.083329 0.174470 0.094 Uiso 0.3970(15) 1 calc R U P B 2
C51D C 0.2257(17) -0.0366(13) 0.2374(10) 0.0743(19) Uani 0.3970(15) 1 d D . P B
2
H51D H 0.185163 -0.081196 0.198645 0.112 Uiso 0.3970(15) 1 calc R U P B 2
H51E H 0.192029 -0.010540 0.265901 0.112 Uiso 0.3970(15) 1 calc R U P B 2
H51F H 0.272520 -0.058606 0.269389 0.112 Uiso 0.3970(15) 1 calc R U P B 2
C52D C 0.3291(18) -0.013(2) 0.1673(15) 0.087(3) Uani 0.3970(15) 1 d D . P B 2
H52D H 0.293101 -0.059738 0.128071 0.131 Uiso 0.3970(15) 1 calc R U P B 2
H52E H 0.373742 -0.033092 0.203607 0.131 Uiso 0.3970(15) 1 calc R U P B 2
H52F H 0.359383 0.026753 0.147125 0.131 Uiso 0.3970(15) 1 calc R U P B 2
C40D C 0.3849(6) 0.2121(5) 0.4548(4) 0.0441(10) Uani 0.3970(15) 1 d D . P B 2
H40D H 0.415994 0.266553 0.476987 0.053 Uiso 0.3970(15) 1 calc R U P B 2
C41D C 0.3481(8) 0.1748(6) 0.4975(5) 0.0415(11) Uani 0.3970(15) 1 d D . P B 2
C42D C 0.294(4) 0.0925(15) 0.470(2) 0.042(4) Uani 0.3970(15) 1 d D . P B 2
N4D N 0.267(3) 0.0233(11) 0.4590(15) 0.063(3) Uani 0.3970(15) 1 d D . P B 2
C32D C 0.3549(7) 0.2132(5) 0.5730(5) 0.0394(12) Uani 0.3970(15) 1 d D . P B 2
C31D C 0.4080(7) 0.2907(6) 0.6068(5) 0.0412(12) Uani 0.3970(15) 1 d D . P B 2
H31D H 0.438967 0.318845 0.580529 0.049 Uiso 0.3970(15) 1 calc R U P B 2
C30D C 0.4169(7) 0.3277(6) 0.6778(6) 0.0422(13) Uani 0.3970(15) 1 d D . P B 2
C35D C 0.3705(17) 0.2841(12) 0.7159(8) 0.0456(16) Uani 0.3970(15) 1 d D . P B 2
H35D H 0.380060 0.306181 0.765725 0.055 Uiso 0.3970(15) 1 calc R U P B 2
C34D C 0.3132(19) 0.2122(13) 0.6838(11) 0.0479(14) Uani 0.3970(15) 1 d D . P B
2
C33D C 0.3082(17) 0.1737(10) 0.6117(9) 0.0456(18) Uani 0.3970(15) 1 d D . P B 2
H33D H 0.272592 0.120657 0.590162 0.055 Uiso 0.3970(15) 1 calc R U P B 2
C36D C 0.2576(9) 0.1604(8) 0.7181(7) 0.0593(13) Uani 0.3970(15) 1 d D . P B 2
C37D C 0.2598(10) 0.2026(11) 0.7929(7) 0.080(3) Uani 0.3970(15) 1 d D . P B 2
H37D H 0.216146 0.169724 0.808528 0.120 Uiso 0.3970(15) 1 calc R U P B 2
H37E H 0.244852 0.256838 0.790713 0.120 Uiso 0.3970(15) 1 calc R U P B 2
H37F H 0.319693 0.208389 0.827875 0.120 Uiso 0.3970(15) 1 calc R U P B 2
C38D C 0.1602(8) 0.1379(8) 0.6667(7) 0.090(2) Uani 0.3970(15) 1 d D . P B 2
H38D H 0.126479 0.095749 0.682681 0.134 Uiso 0.3970(15) 1 calc R U P B 2
H38E H 0.159096 0.117016 0.616907 0.134 Uiso 0.3970(15) 1 calc R U P B 2
H38F H 0.133113 0.186704 0.667781 0.134 Uiso 0.3970(15) 1 calc R U P B 2
C39D C 0.2906(10) 0.0804(7) 0.7220(8) 0.094(2) Uani 0.3970(15) 1 d D . P B 2
H39D H 0.254482 0.045675 0.742626 0.140 Uiso 0.3970(15) 1 calc R U P B 2
H39E H 0.353284 0.091758 0.753049 0.140 Uiso 0.3970(15) 1 calc R U P B 2
H39F H 0.285290 0.052243 0.672901 0.140 Uiso 0.3970(15) 1 calc R U P B 2
C27D C 0.4744(5) 0.4075(5) 0.7068(4) 0.0434(10) Uani 0.3970(15) 1 d D . P B 2
H27D H 0.487188 0.434199 0.670910 0.052 Uiso 0.3970(15) 1 calc R U P B 2
C28D C 0.5132(7) 0.4507(6) 0.7758(5) 0.0420(11) Uani 0.3970(15) 1 d D . P B 2
C29D C 0.493(6) 0.419(4) 0.8352(12) 0.055(3) Uani 0.3970(15) 1 d D . P B 2
N3D N 0.490(2) 0.3916(11) 0.8845(8) 0.080(2) Uani 0.3970(15) 1 d D . P B 2
C19D C 0.5753(8) 0.5309(6) 0.7979(5) 0.0422(12) Uani 0.3970(15) 1 d D . P B 2
C18D C 0.6125(7) 0.5611(6) 0.7501(6) 0.0413(12) Uani 0.3970(15) 1 d D . P B 2
H18D H 0.596470 0.529979 0.701871 0.050 Uiso 0.3970(15) 1 calc R U P B 2
C17D C 0.6719(7) 0.6346(7) 0.7691(6) 0.0427(13) Uani 0.3970(15) 1 d D . P B 2
C22D C 0.6902(9) 0.6839(10) 0.8388(7) 0.0425(19) Uani 0.3970(15) 1 d D . P B 2
H22D H 0.722460 0.738462 0.849793 0.051 Uiso 0.3970(15) 1 calc R U P B 2
C21D C 0.662(3) 0.6542(19) 0.8907(11) 0.043(2) Uani 0.3970(15) 1 d D . P B 2
C20D C 0.5994(16) 0.5785(10) 0.8686(7) 0.0430(19) Uani 0.3970(15) 1 d D . P B 2
H20D H 0.573512 0.559956 0.902439 0.052 Uiso 0.3970(15) 1 calc R U P B 2
C23D C 0.683(2) 0.6994(16) 0.9698(10) 0.0470(19) Uani 0.3970(15) 1 d D . P B 2
C24D C 0.772(2) 0.682(3) 1.016(2) 0.075(3) Uani 0.3970(15) 1 d D . P B 2
H24D H 0.779498 0.700486 1.068106 0.112 Uiso 0.3970(15) 1 calc R U P B 2
H24E H 0.821421 0.711767 1.004831 0.112 Uiso 0.3970(15) 1 calc R U P B 2
H24F H 0.771380 0.623288 1.006002 0.112 Uiso 0.3970(15) 1 calc R U P B 2
C25D C 0.692(4) 0.7915(16) 0.975(3) 0.073(3) Uani 0.3970(15) 1 d D . P B 2
H25D H 0.708514 0.819060 1.026325 0.109 Uiso 0.3970(15) 1 calc R U P B 2
H25E H 0.634493 0.803327 0.947561 0.109 Uiso 0.3970(15) 1 calc R U P B 2
H25F H 0.737910 0.811240 0.954789 0.109 Uiso 0.3970(15) 1 calc R U P B 2
C26D C 0.6086(19) 0.670(2) 0.9984(17) 0.070(4) Uani 0.3970(15) 1 d D . P B 2
H26D H 0.618080 0.703442 1.046390 0.106 Uiso 0.3970(15) 1 calc R U P B 2
H26E H 0.608471 0.612412 1.002642 0.106 Uiso 0.3970(15) 1 calc R U P B 2
H26F H 0.551060 0.673758 0.964539 0.106 Uiso 0.3970(15) 1 calc R U P B 2
C14D C 0.7090(5) 0.6577(5) 0.7142(4) 0.0429(10) Uani 0.3970(15) 1 d D . P B 2
H14D H 0.674030 0.632124 0.665410 0.051 Uiso 0.3970(15) 1 calc R U P B 2
C15D C 0.7846(7) 0.7093(7) 0.7208(5) 0.0433(11) Uani 0.3970(15) 1 d D . P B 2
C16D C 0.848(4) 0.747(6) 0.7919(13) 0.056(3) Uani 0.3970(15) 1 d D . P B 2
N2D N 0.8967(14) 0.7875(16) 0.8455(7) 0.089(3) Uani 0.3970(15) 1 d D . P B 2
C6D C 0.8138(7) 0.7256(6) 0.6578(4) 0.0403(12) Uani 0.3970(15) 1 d D . P B 2
C5D C 0.7796(7) 0.6714(6) 0.5921(5) 0.0414(12) Uani 0.3970(15) 1 d D . P B 2
H5D H 0.736729 0.624243 0.587550 0.050 Uiso 0.3970(15) 1 calc R U P B 2
C4D C 0.8047(7) 0.6824(7) 0.5316(5) 0.0412(12) Uani 0.3970(15) 1 d D . P B 2
C9D C 0.8635(12) 0.7560(10) 0.5375(9) 0.0421(19) Uani 0.3970(15) 1 d D . P B 2
H9D H 0.876490 0.767613 0.495482 0.050 Uiso 0.3970(15) 1 calc R U P B 2
C8D C 0.902(2) 0.8104(15) 0.6020(12) 0.0451(10) Uani 0.3970(15) 1 d D . P B 2
C7D C 0.8768(13) 0.7945(11) 0.6636(7) 0.0419(18) Uani 0.3970(15) 1 d D . P B 2
H7D H 0.903674 0.831624 0.709284 0.050 Uiso 0.3970(15) 1 calc R U P B 2
C10D C 0.9774(12) 0.8842(9) 0.6177(9) 0.0492(11) Uani 0.3970(15) 1 d D . P B 2
C11D C 0.9980(9) 0.8999(7) 0.5491(7) 0.070(2) Uani 0.3970(15) 1 d D . P B 2
H11D H 1.036669 0.953813 0.560033 0.105 Uiso 0.3970(15) 1 calc R U P B 2
H11E H 0.942060 0.898517 0.510411 0.105 Uiso 0.3970(15) 1 calc R U P B 2
H11F H 1.028327 0.857582 0.532894 0.105 Uiso 0.3970(15) 1 calc R U P B 2
C12D C 1.0610(17) 0.865(2) 0.6705(14) 0.076(3) Uani 0.3970(15) 1 d D . P B 2
H12D H 1.112103 0.909127 0.680009 0.114 Uiso 0.3970(15) 1 calc R U P B 2
H12E H 1.073715 0.813282 0.648579 0.114 Uiso 0.3970(15) 1 calc R U P B 2
H12F H 1.050521 0.859376 0.716389 0.114 Uiso 0.3970(15) 1 calc R U P B 2
C13D C 0.9537(14) 0.9611(10) 0.6533(8) 0.0690(17) Uani 0.3970(15) 1 d D . P B 2
H13D H 1.004786 1.006624 0.667491 0.103 Uiso 0.3970(15) 1 calc R U P B 2
H13E H 0.938828 0.951490 0.696688 0.103 Uiso 0.3970(15) 1 calc R U P B 2
H13F H 0.902169 0.974751 0.618662 0.103 Uiso 0.3970(15) 1 calc R U P B 2
N6 N 0.7695(2) 0.21708(18) 0.5353(2) 0.0639(8) Uani 1 1 d . . . . .
C66 C 0.8456(3) 0.1880(2) 0.5853(3) 0.0662(10) Uani 1 1 d D . . . .
H66A H 0.893277 0.186495 0.562642 0.079 Uiso 1 1 calc R U . . .
H66B H 0.823661 0.131051 0.587816 0.079 Uiso 1 1 calc R U . . .
C67 C 0.8871(3) 0.2376(3) 0.6624(3) 0.0735(11) Uani 1 1 d D . . . .
H67A H 0.914259 0.293524 0.661200 0.088 Uiso 1 1 calc R U . . .
H67B H 0.839921 0.242078 0.685225 0.088 Uiso 1 1 calc R U . . .
C68 C 0.9577(3) 0.1989(3) 0.7077(3) 0.0805(13) Uani 1 1 d D . . . .
H68A H 1.001246 0.189046 0.682055 0.097 Uiso 1 1 calc R U . . .
H68B H 0.929113 0.145142 0.712779 0.097 Uiso 1 1 calc R U . . .
C69 C 1.0070(4) 0.2513(4) 0.7830(3) 0.1051(18) Uani 1 1 d D . . . .
H69A H 1.051800 0.223363 0.810079 0.158 Uiso 1 1 calc R U . . .
H69B H 0.964365 0.260252 0.809173 0.158 Uiso 1 1 calc R U . . .
H69C H 1.036572 0.304115 0.778454 0.158 Uiso 1 1 calc R U . . .
C70 C 0.6949(3) 0.2238(2) 0.5682(2) 0.0614(10) Uani 1 1 d D . . . .
H70A H 0.720072 0.261904 0.616292 0.074 Uiso 1 1 calc R U . . .
H70B H 0.649375 0.248297 0.536513 0.074 Uiso 1 1 calc R U . . .
C71 C 0.6493(3) 0.1446(3) 0.5783(3) 0.0673(11) Uani 1 1 d D . . . .
H71A H 0.694210 0.117869 0.608091 0.081 Uiso 1 1 calc R U . . .
H71B H 0.619361 0.107229 0.530210 0.081 Uiso 1 1 calc R U . . .
C72 C 0.5812(3) 0.1601(3) 0.6155(3) 0.0838(14) Uani 1 1 d D . . . .
H72A H 0.612704 0.191751 0.665778 0.101 Uiso 1 1 calc R U . . .
H72B H 0.542026 0.193893 0.589187 0.101 Uiso 1 1 calc R U . . .
C73 C 0.5243(4) 0.0829(4) 0.6187(4) 0.116(2) Uani 1 1 d D . . . .
H73A H 0.482450 0.096885 0.644313 0.174 Uiso 1 1 calc R U . . .
H73B H 0.562546 0.049072 0.644749 0.174 Uiso 1 1 calc R U . . .
H73C H 0.490691 0.052375 0.569024 0.174 Uiso 1 1 calc R U . . .
C74 C 0.7342(3) 0.1560(3) 0.4631(2) 0.0736(11) Uani 1 1 d D . . . .
H74A H 0.719702 0.100877 0.473088 0.088 Uiso 1 1 calc R U . . .
H74B H 0.782776 0.155380 0.441430 0.088 Uiso 1 1 calc R U . . .
C75 C 0.6509(4) 0.1709(3) 0.4057(3) 0.0966(16) Uani 1 1 d D . . . .
H75A H 0.599893 0.166733 0.424678 0.116 Uiso 1 1 calc R U . . .
H75B H 0.663018 0.226811 0.396735 0.116 Uiso 1 1 calc R U . . .
C76 C 0.6267(4) 0.1084(4) 0.3342(3) 0.1066(19) Uani 1 1 d D . . . .
H76A H 0.630383 0.053438 0.345322 0.128 Uiso 1 1 calc R U . . .
H76B H 0.564010 0.107184 0.305046 0.128 Uiso 1 1 calc R U . . .
C77 C 0.6852(5) 0.1261(5) 0.2899(4) 0.125(2) Uani 1 1 d D . . . .
H77A H 0.662538 0.087223 0.242841 0.188 Uiso 1 1 calc R U . . .
H77B H 0.746153 0.120574 0.315816 0.188 Uiso 1 1 calc R U . . .
H77C H 0.685499 0.181975 0.281713 0.188 Uiso 1 1 calc R U . . .
C78 C 0.7940(4) 0.3016(4) 0.5190(4) 0.0610(17) Uani 0.752(5) 1 d D . P C 1
H78A H 0.738005 0.319393 0.494750 0.073 Uiso 0.752(5) 1 calc R U P C 1
H78B H 0.824431 0.340951 0.565858 0.073 Uiso 0.752(5) 1 calc R U P C 1
C79 C 0.8535(4) 0.3063(3) 0.4714(4) 0.0751(17) Uani 0.752(5) 1 d D . P C 1
H79A H 0.908400 0.285895 0.493614 0.090 Uiso 0.752(5) 1 calc R U P C 1
H79B H 0.821752 0.270803 0.422765 0.090 Uiso 0.752(5) 1 calc R U P C 1
C80 C 0.8786(5) 0.3932(4) 0.4630(5) 0.095(2) Uani 0.752(5) 1 d D . P C 1
H80A H 0.823669 0.416182 0.448336 0.114 Uiso 0.752(5) 1 calc R U P C 1
H80B H 0.917566 0.426618 0.510897 0.114 Uiso 0.752(5) 1 calc R U P C 1
C81 C 0.9259(7) 0.4000(6) 0.4081(7) 0.151(4) Uani 0.752(5) 1 d D . P C 1
H81A H 0.880644 0.378768 0.360070 0.227 Uiso 0.752(5) 1 d R U P C 1
H81B H 0.972315 0.366609 0.414969 0.227 Uiso 0.752(5) 1 d R U P C 1
H81C H 0.952935 0.456824 0.411341 0.227 Uiso 0.752(5) 1 d R U P C 1
C78D C 0.8212(12) 0.3091(14) 0.5500(13) 0.0610(17) Uani 0.248(5) 1 d D . P C 2
H78C H 0.778358 0.341915 0.526582 0.073 Uiso 0.248(5) 1 calc R U P C 2
H78D H 0.842209 0.331656 0.603140 0.073 Uiso 0.248(5) 1 calc R U P C 2
C79D C 0.9013(12) 0.3203(9) 0.5226(13) 0.0751(17) Uani 0.248(5) 1 d D . P C 2
H79C H 0.945991 0.289426 0.546479 0.090 Uiso 0.248(5) 1 calc R U P C 2
H79D H 0.881673 0.298950 0.469288 0.090 Uiso 0.248(5) 1 calc R U P C 2
C80D C 0.9426(12) 0.4105(10) 0.5399(14) 0.095(2) Uani 0.248(5) 1 d D . P C 2
H80C H 0.964343 0.430520 0.593416 0.114 Uiso 0.248(5) 1 calc R U P C 2
H80D H 0.994832 0.417466 0.522511 0.114 Uiso 0.248(5) 1 calc R U P C 2
C81D C 0.8781(18) 0.4616(18) 0.505(2) 0.151(4) Uani 0.248(5) 1 d D . P C 2
H81D H 0.862545 0.447086 0.452228 0.227 Uiso 0.248(5) 1 calc R U P C 2
H81E H 0.905871 0.519703 0.522629 0.227 Uiso 0.248(5) 1 calc R U P C 2
H81F H 0.823820 0.451174 0.518833 0.227 Uiso 0.248(5) 1 calc R U P C 2
P1 P 0.59376(6) 0.42560(5) 0.52807(5) 0.0470(3) Uani 1 1 d . . . . .
O1 O 0.61899(16) 0.51316(15) 0.51920(15) 0.0575(6) Uani 1 1 d . . . . .
O2 O 0.6103(2) 0.36231(17) 0.47548(14) 0.0668(7) Uani 1 1 d . . . . .
O3 O 0.49684(17) 0.40938(16) 0.52930(17) 0.0651(7) Uani 1 1 d . . . . .
H3O H 0.468665 0.442343 0.508629 0.19(4) Uiso 1 1 calc R . . . .
C83 C 0.6587(2) 0.4182(2) 0.61685(19) 0.0501(8) Uani 1 1 d . . . . .
H83 H 0.631205 0.382395 0.640257 0.060 Uiso 1 1 calc R U . . .
C84 C 0.7419(3) 0.4576(2) 0.6539(2) 0.0545(8) Uani 1 1 d . . . . .
H84 H 0.765956 0.497702 0.632225 0.065 Uiso 0.749(11) 1 calc R U P D 1
H84D H 0.772145 0.496034 0.634395 0.065 Uiso 0.251(11) 1 calc R U P D 2
C85 C 0.8010(6) 0.4477(14) 0.7230(9) 0.0543(15) Uani 0.749(11) 1 d D . P D 1
C86 C 0.7671(5) 0.4028(9) 0.7667(6) 0.0521(16) Uani 0.749(11) 1 d D . P D 1
H86 H 0.705190 0.379565 0.751107 0.063 Uiso 0.749(11) 1 calc R U P D 1
C87 C 0.8223(5) 0.3919(5) 0.8319(3) 0.0540(15) Uani 0.749(11) 1 d D . P D 1
C88 C 0.8002(5) 0.3446(4) 0.8848(3) 0.0639(15) Uani 0.749(11) 1 d D . P D 1
C89 C 0.8911(4) 0.3571(4) 0.9432(2) 0.0705(18) Uani 0.749(11) 1 d DG . P D 1
C90 C 0.9137(5) 0.3284(4) 1.0076(3) 0.091(2) Uani 0.749(11) 1 d DG . P D 1
H90 H 0.869188 0.295563 1.019677 0.109 Uiso 0.749(11) 1 calc R U P D 1
C91 C 1.0014(5) 0.3479(5) 1.0544(2) 0.105(3) Uani 0.749(11) 1 d DG . P D 1
H91 H 1.016877 0.328293 1.098477 0.126 Uiso 0.749(11) 1 calc R U P D 1
C92 C 1.0666(4) 0.3960(6) 1.0368(3) 0.109(3) Uani 0.749(11) 1 d DG . P D 1
H92 H 1.126529 0.409268 1.068780 0.130 Uiso 0.749(11) 1 calc R U P D 1
C93 C 1.0440(4) 0.4246(5) 0.9723(3) 0.101(3) Uani 0.749(11) 1 d DG . P D 1
H93 H 1.088493 0.457514 0.960283 0.121 Uiso 0.749(11) 1 calc R U P D 1
C94 C 0.9562(4) 0.4052(4) 0.9255(2) 0.0746(19) Uani 0.749(11) 1 d DG . P D 1
C95 C 0.9148(5) 0.4271(6) 0.8557(4) 0.0678(18) Uani 0.749(11) 1 d D . P D 1
C96 C 0.9481(5) 0.4746(7) 0.8151(5) 0.082(2) Uani 0.749(11) 1 d D . P D 1
H96 H 1.009405 0.500071 0.831654 0.099 Uiso 0.749(11) 1 calc R U P D 1
C97 C 0.8912(6) 0.4847(9) 0.7498(6) 0.073(3) Uani 0.749(11) 1 d D . P D 1
H97 H 0.914374 0.518091 0.722248 0.087 Uiso 0.749(11) 1 calc R U P D 1
C98 C 0.7329(6) 0.3811(7) 0.9159(6) 0.080(2) Uani 0.749(11) 1 d D . P D 1
H98A H 0.721002 0.350730 0.951785 0.121 Uiso 0.749(11) 1 calc R U P D 1
H98B H 0.677127 0.377189 0.876306 0.121 Uiso 0.749(11) 1 calc R U P D 1
H98C H 0.757767 0.438720 0.939521 0.121 Uiso 0.749(11) 1 calc R U P D 1
C99 C 0.7628(8) 0.2544(5) 0.8497(5) 0.099(3) Uani 0.749(11) 1 d D . P D 1
H99A H 0.755902 0.224126 0.887097 0.149 Uiso 0.749(11) 1 calc R U P D 1
H99B H 0.803958 0.232204 0.826971 0.149 Uiso 0.749(11) 1 calc R U P D 1
H99C H 0.704489 0.248843 0.812531 0.149 Uiso 0.749(11) 1 calc R U P D 1
C85D C 0.786(2) 0.440(5) 0.727(3) 0.0543(15) Uani 0.251(11) 1 d D . P D 2
C86D C 0.7447(17) 0.391(3) 0.7632(19) 0.0521(16) Uani 0.251(11) 1 d D . P D 2
H86D H 0.681777 0.372481 0.745029 0.063 Uiso 0.251(11) 1 calc R U P D 2
C87D C 0.7948(13) 0.3706(16) 0.8256(11) 0.0540(15) Uani 0.251(11) 1 d D . P D 2
C88D C 0.7636(12) 0.3264(13) 0.8771(10) 0.0639(15) Uani 0.251(11) 1 d D . P D 2
C89D C 0.8526(10) 0.3269(12) 0.9341(8) 0.0705(18) Uani 0.251(11) 1 d DG . P D 2
C90D C 0.8685(13) 0.2926(13) 0.9956(9) 0.091(2) Uani 0.251(11) 1 d DG . P D 2
H90D H 0.820191 0.261772 1.004905 0.109 Uiso 0.251(11) 1 calc R U P D 2
C91D C 0.9550(15) 0.3034(15) 1.0434(8) 0.105(3) Uani 0.251(11) 1 d DG . P D 2
H91D H 0.965819 0.279953 1.085434 0.126 Uiso 0.251(11) 1 calc R U P D 2
C92D C 1.0256(12) 0.3485(17) 1.0298(9) 0.109(3) Uani 0.251(11) 1 d DG . P D 2
H92D H 1.084702 0.355890 1.062462 0.130 Uiso 0.251(11) 1 calc R U P D 2
C93D C 1.0097(10) 0.3828(16) 0.9683(10) 0.101(3) Uani 0.251(11) 1 d DG . P D 2
H93D H 1.057956 0.413647 0.958961 0.121 Uiso 0.251(11) 1 calc R U P D 2
C94D C 0.9232(11) 0.3720(13) 0.9205(8) 0.0746(19) Uani 0.251(11) 1 d DG . P D 2
C95D C 0.8880(14) 0.402(2) 0.8534(12) 0.0678(18) Uani 0.251(11) 1 d D . P D 2
C96D C 0.9308(16) 0.444(2) 0.8154(16) 0.082(2) Uani 0.251(11) 1 d D . P D 2
H96D H 0.994067 0.459635 0.832366 0.099 Uiso 0.251(11) 1 calc R U P D 2
C97D C 0.879(2) 0.463(3) 0.751(2) 0.073(3) Uani 0.251(11) 1 d D . P D 2
H97D H 0.908095 0.490965 0.723318 0.087 Uiso 0.251(11) 1 calc R U P D 2
C98D C 0.702(2) 0.372(2) 0.909(2) 0.080(2) Uani 0.251(11) 1 d D . P D 2
H98D H 0.673520 0.337070 0.934171 0.121 Uiso 0.251(11) 1 calc R U P D 2
H98E H 0.656525 0.386175 0.869396 0.121 Uiso 0.251(11) 1 calc R U P D 2
H98F H 0.737867 0.422353 0.943470 0.121 Uiso 0.251(11) 1 calc R U P D 2
C99D C 0.712(2) 0.2414(14) 0.8348(15) 0.099(3) Uani 0.251(11) 1 d D . P D 2
H99D H 0.700652 0.208095 0.868818 0.149 Uiso 0.251(11) 1 calc R U P D 2
H99E H 0.748011 0.215475 0.808170 0.149 Uiso 0.251(11) 1 calc R U P D 2
H99F H 0.655607 0.246008 0.800166 0.149 Uiso 0.251(11) 1 calc R U P D 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
C1S C2S 1.519(9) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.452(9) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.468(9) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S C5S 1.435(10) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S C6S 1.519(12) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
C7S C8S 1.592(19) . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C8S C9S 1.487(18) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C9S C10S 1.487(14) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C10S C11S 1.439(17) . ?
C10S H10A 0.9900 . ?
C10S H10B 0.9900 . ?
C11S C12S 1.562(19) . ?
C11S H11G 0.9900 . ?
C11S H11H 0.9900 . ?
C12S H12G 0.9800 . ?
C12S H12H 0.9800 . ?
C12S H12I 0.9800 . ?
C1 C2 1.345(7) . ?
C1 C58 1.449(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.445(8) . ?
C2 C4 1.501(7) . ?
C3 N1 1.133(8) . ?
C4 C5 1.382(7) . ?
C4 C9 1.401(8) . ?
C5 C6 1.393(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(9) . ?
C6 C14 1.459(8) . ?
C7 C8 1.363(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.422(12) . ?
C8 C10 1.531(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.525(10) . ?
C10 C13 1.527(10) . ?
C10 C12 1.537(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.344(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.441(11) . ?
C15 C17 1.506(7) . ?
C16 N2 1.148(12) . ?
C17 C18 1.389(7) . ?
C17 C22 1.391(8) . ?
C18 C19 1.394(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.411(9) . ?
C19 C27 1.446(8) . ?
C20 C21 1.361(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.434(14) . ?
C21 C23 1.535(8) . ?
C22 H22 0.9500 . ?
C23 C26 1.522(9) . ?
C23 C24 1.522(10) . ?
C23 C25 1.528(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.337(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.450(10) . ?
C28 C30 1.504(7) . ?
C29 N3 1.144(12) . ?
C30 C31 1.387(7) . ?
C30 C35 1.394(8) . ?
C31 C32 1.393(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.401(8) . ?
C32 C40 1.464(8) . ?
C33 C34 1.364(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.424(11) . ?
C34 C36 1.525(8) . ?
C35 H35 0.9500 . ?
C36 C38 1.524(10) . ?
C36 C39 1.531(10) . ?
C36 C37 1.541(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.341(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.451(10) . ?
C41 C43 1.486(7) . ?
C42 N4 1.145(11) . ?
C43 C44 1.393(7) . ?
C43 C48 1.406(9) . ?
C44 C45 1.418(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.405(9) . ?
C45 C53 1.447(8) . ?
C46 C47 1.381(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.417(12) . ?
C47 C49 1.536(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.528(10) . ?
C49 C51 1.535(10) . ?
C49 C52 1.547(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.337(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.454(9) . ?
C54 C56 1.493(7) . ?
C55 N5 1.148(9) . ?
C56 C57 1.389(7) . ?
C56 C61 1.402(9) . ?
C57 C58 1.396(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.400(9) . ?
C59 C60 1.365(12) . ?
C59 H59 0.9500 . ?
C60 C61 1.413(12) . ?
C60 C62 1.535(8) . ?
C61 H61 0.9500 . ?
C62 C64 1.508(10) . ?
C62 C65 1.524(10) . ?
C62 C63 1.533(10) . ?
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 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C1D C2D 1.339(9) . ?
C1D C4D 1.435(12) . ?
C1D H1D 0.9500 . ?
C2D C3D 1.452(11) . ?
C2D C58D 1.499(10) . ?
C3D N1D 1.145(10) . ?
C58D C57D 1.386(10) . ?
C58D C59D 1.399(12) . ?
C57D C56D 1.394(10) . ?
C57D H57D 0.9500 . ?
C56D C61D 1.414(12) . ?
C56D C53D 1.450(13) . ?
C61D C60D 1.356(15) . ?
C61D H61D 0.9500 . ?
C60D C59D 1.429(16) . ?
C60D C62D 1.535(11) . ?
C59D H59D 0.9500 . ?
C62D C64D 1.515(13) . ?
C62D C65D 1.520(13) . ?
C62D C63D 1.533(12) . ?
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 H65D 0.9800 . ?
C65D H65E 0.9800 . ?
C65D H65F 0.9800 . ?
C53D C54D 1.344(10) . ?
C53D H53D 0.9500 . ?
C54D C55D 1.467(12) . ?
C54D C45D 1.488(10) . ?
C55D N5D 1.156(13) . ?
C45D C44D 1.381(9) . ?
C45D C46D 1.400(12) . ?
C44D C43D 1.397(10) . ?
C44D H44D 0.9500 . ?
C43D C48D 1.409(12) . ?
C43D C40D 1.437(12) . ?
C48D C47D 1.349(15) . ?
C48D H48D 0.9500 . ?
C47D C46D 1.445(16) . ?
C47D C49D 1.537(11) . ?
C46D H46D 0.9500 . ?
C49D C51D 1.525(13) . ?
C49D C52D 1.532(12) . ?
C49D C50D 1.537(13) . ?
C50D H50D 0.9800 . ?
C50D H50E 0.9800 . ?
C50D H50F 0.9800 . ?
C51D H51D 0.9800 . ?
C51D H51E 0.9800 . ?
C51D H51F 0.9800 . ?
C52D H52D 0.9800 . ?
C52D H52E 0.9800 . ?
C52D H52F 0.9800 . ?
C40D C41D 1.342(9) . ?
C40D H40D 0.9500 . ?
C41D C42D 1.457(13) . ?
C41D C32D 1.489(9) . ?
C42D N4D 1.151(14) . ?
C32D C33D 1.392(12) . ?
C32D C31D 1.399(9) . ?
C31D C30D 1.392(10) . ?
C31D H31D 0.9500 . ?
C30D C35D 1.415(12) . ?
C30D C27D 1.445(12) . ?
C35D C34D 1.350(15) . ?
C35D H35D 0.9500 . ?
C34D C33D 1.436(16) . ?
C34D C36D 1.527(11) . ?
C33D H33D 0.9500 . ?
C36D C39D 1.517(13) . ?
C36D C37D 1.517(12) . ?
C36D C38D 1.539(13) . ?
C37D H37D 0.9800 . ?
C37D H37E 0.9800 . ?
C37D H37F 0.9800 . ?
C38D H38D 0.9800 . ?
C38D H38E 0.9800 . ?
C38D H38F 0.9800 . ?
C39D H39D 0.9800 . ?
C39D H39E 0.9800 . ?
C39D H39F 0.9800 . ?
C27D C28D 1.349(10) . ?
C27D H27D 0.9500 . ?
C28D C29D 1.456(13) . ?
C28D C19D 1.481(10) . ?
C29D N3D 1.146(15) . ?
C19D C18D 1.375(9) . ?
C19D C20D 1.403(12) . ?
C18D C17D 1.378(10) . ?
C18D H18D 0.9500 . ?
C17D C22D 1.412(12) . ?
C17D C14D 1.453(12) . ?
C22D C21D 1.363(16) . ?
C22D H22D 0.9500 . ?
C21D C20D 1.428(16) . ?
C21D C23D 1.535(11) . ?
C20D H20D 0.9500 . ?
C23D C26D 1.523(12) . ?
C23D C25D 1.524(12) . ?
C23D C24D 1.531(12) . ?
C24D H24D 0.9800 . ?
C24D H24E 0.9800 . ?
C24D H24F 0.9800 . ?
C25D H25D 0.9800 . ?
C25D H25E 0.9800 . ?
C25D H25F 0.9800 . ?
C26D H26D 0.9800 . ?
C26D H26E 0.9800 . ?
C26D H26F 0.9800 . ?
C14D C15D 1.349(10) . ?
C14D H14D 0.9500 . ?
C15D C16D 1.447(13) . ?
C15D C6D 1.495(9) . ?
C16D N2D 1.148(14) . ?
C6D C5D 1.371(9) . ?
C6D C7D 1.395(12) . ?
C5D C4D 1.392(10) . ?
C5D H5D 0.9500 . ?
C4D C9D 1.418(12) . ?
C9D C8D 1.357(15) . ?
C9D H9D 0.9500 . ?
C8D C7D 1.432(16) . ?
C8D C10D 1.535(11) . ?
C7D H7D 0.9500 . ?
C10D C13D 1.523(13) . ?
C10D C11D 1.532(13) . ?
C10D C12D 1.539(12) . ?
C11D H11D 0.9800 . ?
C11D H11E 0.9800 . ?
C11D H11F 0.9800 . ?
C12D H12D 0.9800 . ?
C12D H12E 0.9800 . ?
C12D H12F 0.9800 . ?
C13D H13D 0.9800 . ?
C13D H13E 0.9800 . ?
C13D H13F 0.9800 . ?
N6 C66 1.511(5) . ?
N6 C74 1.516(6) . ?
N6 C70 1.525(5) . ?
N6 C78 1.533(7) . ?
N6 C78D 1.59(2) . ?
C66 C67 1.513(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.508(6) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.516(7) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.502(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.508(6) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.504(7) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.546(6) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.528(7) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.487(8) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.520(7) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.512(7) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.499(10) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C78D C79D 1.527(14) . ?
C78D H78C 0.9900 . ?
C78D H78D 0.9900 . ?
C79D C80D 1.514(14) . ?
C79D H79C 0.9900 . ?
C79D H79D 0.9900 . ?
C80D C81D 1.507(15) . ?
C80D H80C 0.9900 . ?
C80D H80D 0.9900 . ?
C81D H81D 0.9800 . ?
C81D H81E 0.9800 . ?
C81D H81F 0.9800 . ?
P1 O2 1.472(3) . ?
P1 O1 1.527(2) . ?
P1 O3 1.543(3) . ?
P1 C83 1.778(4) . ?
O3 H3O 0.8400 . ?
C83 C84 1.331(5) . ?
C83 H83 0.9500 . ?
C84 C85 1.454(9) . ?
C84 C85D 1.49(3) . ?
C84 H84 0.9500 . ?
C84 H84D 0.9500 . ?
C85 C97 1.394(8) . ?
C85 C86 1.403(7) . ?
C86 C87 1.377(7) . ?
C86 H86 0.9500 . ?
C87 C95 1.421(8) . ?
C87 C88 1.497(7) . ?
C88 C89 1.523(7) . ?
C88 C99 1.525(9) . ?
C88 C98 1.534(8) . ?
C89 C90 1.3900 . ?
C89 C94 1.3900 . ?
C90 C91 1.3900 . ?
C90 H90 0.9500 . ?
C91 C92 1.3900 . ?
C91 H91 0.9500 . ?
C92 C93 1.3900 . ?
C92 H92 0.9500 . ?
C93 C94 1.3900 . ?
C93 H93 0.9500 . ?
C94 C95 1.463(6) . ?
C95 C96 1.376(9) . ?
C96 C97 1.385(8) . ?
C96 H96 0.9500 . ?
C97 H97 0.9500 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C85D C97D 1.393(17) . ?
C85D C86D 1.402(16) . ?
C86D C87D 1.374(15) . ?
C86D H86D 0.9500 . ?
C87D C95D 1.415(16) . ?
C87D C88D 1.503(15) . ?
C88D C99D 1.522(17) . ?
C88D C89D 1.524(14) . ?
C88D C98D 1.536(16) . ?
C89D C90D 1.3900 . ?
C89D C94D 1.3900 . ?
C90D C91D 1.3900 . ?
C90D H90D 0.9500 . ?
C91D C92D 1.3900 . ?
C91D H91D 0.9500 . ?
C92D C93D 1.3900 . ?
C92D H92D 0.9500 . ?
C93D C94D 1.3900 . ?
C93D H93D 0.9500 . ?
C94D C95D 1.463(13) . ?
C95D C96D 1.364(16) . ?
C96D C97D 1.402(16) . ?
C96D H96D 0.9500 . ?
C97D H97D 0.9500 . ?
C98D H98D 0.9800 . ?
C98D H98E 0.9800 . ?
C98D H98F 0.9800 . ?
C99D H99D 0.9800 . ?
C99D H99E 0.9800 . ?
C99D H99F 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
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C3S C2S C1S 114.0(6) . . ?
C3S C2S H2SA 108.8 . . ?
C1S C2S H2SA 108.8 . . ?
C3S C2S H2SB 108.8 . . ?
C1S C2S H2SB 108.8 . . ?
H2SA C2S H2SB 107.7 . . ?
C2S C3S C4S 119.2(6) . . ?
C2S C3S H3SA 107.5 . . ?
C4S C3S H3SA 107.5 . . ?
C2S C3S H3SB 107.5 . . ?
C4S C3S H3SB 107.5 . . ?
H3SA C3S H3SB 107.0 . . ?
C5S C4S C3S 119.4(7) . . ?
C5S C4S H4SA 107.5 . . ?
C3S C4S H4SA 107.5 . . ?
C5S C4S H4SB 107.5 . . ?
C3S C4S H4SB 107.5 . . ?
H4SA C4S H4SB 107.0 . . ?
C4S C5S C6S 116.1(9) . . ?
C4S C5S H5SA 108.3 . . ?
C6S C5S H5SA 108.3 . . ?
C4S C5S H5SB 108.3 . . ?
C6S C5S H5SB 108.3 . . ?
H5SA C5S H5SB 107.4 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C8S C7S H7SA 109.9 . . ?
C8S C7S H7SB 109.6 . . ?
H7SA C7S H7SB 109.5 . . ?
C8S C7S H7SC 108.9 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C9S C8S C7S 115.9(19) . . ?
C9S C8S H8SA 108.3 . . ?
C7S C8S H8SA 108.3 . . ?
C9S C8S H8SB 108.3 . . ?
C7S C8S H8SB 108.3 . . ?
H8SA C8S H8SB 107.4 . . ?
C8S C9S C10S 118.7(17) . . ?
C8S C9S H9SA 107.6 . . ?
C10S C9S H9SA 107.6 . . ?
C8S C9S H9SB 107.6 . . ?
C10S C9S H9SB 107.6 . . ?
H9SA C9S H9SB 107.1 . . ?
C11S C10S C9S 118.7(18) . . ?
C11S C10S H10A 107.6 . . ?
C9S C10S H10A 107.6 . . ?
C11S C10S H10B 107.6 . . ?
C9S C10S H10B 107.6 . . ?
H10A C10S H10B 107.1 . . ?
C10S C11S C12S 125(2) . . ?
C10S C11S H11G 106.0 . . ?
C12S C11S H11G 105.9 . . ?
C10S C11S H11H 106.0 . . ?
C12S C11S H11H 106.0 . . ?
H11G C11S H11H 106.3 . . ?
C11S C12S H12G 109.4 . . ?
C11S C12S H12H 109.3 . . ?
H12G C12S H12H 109.5 . . ?
C11S C12S H12I 109.6 . . ?
H12G C12S H12I 109.5 . . ?
H12H C12S H12I 109.5 . . ?
C2 C1 C58 132.3(5) . . ?
C2 C1 H1 113.9 . . ?
C58 C1 H1 113.9 . . ?
C1 C2 C3 122.1(7) . . ?
C1 C2 C4 123.7(5) . . ?
C3 C2 C4 113.1(7) . . ?
N1 C3 C2 167.3(13) . . ?
C5 C4 C9 119.0(6) . . ?
C5 C4 C2 120.4(5) . . ?
C9 C4 C2 120.6(6) . . ?
C4 C5 C6 120.7(5) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C7 119.3(6) . . ?
C5 C6 C14 115.2(5) . . ?
C7 C6 C14 125.4(6) . . ?
C8 C7 C6 122.0(8) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C9 118.0(7) . . ?
C7 C8 C10 123.7(10) . . ?
C9 C8 C10 118.3(9) . . ?
C4 C9 C8 121.0(7) . . ?
C4 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C13 108.2(8) . . ?
C11 C10 C8 112.0(8) . . ?
C13 C10 C8 111.8(9) . . ?
C11 C10 C12 108.0(10) . . ?
C13 C10 C12 109.2(8) . . ?
C8 C10 C12 107.6(10) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C6 129.5(5) . . ?
C15 C14 H14 115.3 . . ?
C6 C14 H14 115.3 . . ?
C14 C15 C16 120.4(10) . . ?
C14 C15 C17 123.2(5) . . ?
C16 C15 C17 116.4(10) . . ?
N2 C16 C15 173(6) . . ?
C18 C17 C22 118.0(6) . . ?
C18 C17 C15 120.8(5) . . ?
C22 C17 C15 121.2(6) . . ?
C17 C18 C19 121.8(5) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C20 118.4(6) . . ?
C18 C19 C27 116.4(5) . . ?
C20 C19 C27 125.3(6) . . ?
C21 C20 C19 122.0(8) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C22 117.5(9) . . ?
C20 C21 C23 124.6(10) . . ?
C22 C21 C23 117.2(10) . . ?
C17 C22 C21 121.4(7) . . ?
C17 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C26 C23 C24 109.8(9) . . ?
C26 C23 C25 107.7(10) . . ?
C24 C23 C25 108.2(11) . . ?
C26 C23 C21 112.2(10) . . ?
C24 C23 C21 108.1(10) . . ?
C25 C23 C21 110.7(10) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C19 130.7(5) . . ?
C28 C27 H27 114.6 . . ?
C19 C27 H27 114.6 . . ?
C27 C28 C29 121.7(10) . . ?
C27 C28 C30 124.0(5) . . ?
C29 C28 C30 114.0(10) . . ?
N3 C29 C28 172(6) . . ?
C31 C30 C35 118.9(5) . . ?
C31 C30 C28 121.1(5) . . ?
C35 C30 C28 120.0(5) . . ?
C30 C31 C32 121.2(5) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C33 118.3(6) . . ?
C31 C32 C40 115.6(5) . . ?
C33 C32 C40 126.1(6) . . ?
C34 C33 C32 122.8(7) . . ?
C34 C33 H33 118.6 . . ?
C32 C33 H33 118.6 . . ?
C33 C34 C35 117.5(6) . . ?
C33 C34 C36 126.8(9) . . ?
C35 C34 C36 115.7(8) . . ?
C30 C35 C34 121.2(6) . . ?
C30 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C38 C36 C34 112.6(8) . . ?
C38 C36 C39 108.2(8) . . ?
C34 C36 C39 108.0(10) . . ?
C38 C36 C37 108.5(8) . . ?
C34 C36 C37 108.6(9) . . ?
C39 C36 C37 111.1(8) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C32 131.8(5) . . ?
C41 C40 H40 114.1 . . ?
C32 C40 H40 114.1 . . ?
C40 C41 C42 120.5(10) . . ?
C40 C41 C43 124.5(5) . . ?
C42 C41 C43 115.0(10) . . ?
N4 C42 C41 171(3) . . ?
C44 C43 C48 118.3(6) . . ?
C44 C43 C41 120.2(5) . . ?
C48 C43 C41 121.5(6) . . ?
C43 C44 C45 121.4(5) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C46 C45 C44 117.7(6) . . ?
C46 C45 C53 125.8(6) . . ?
C44 C45 C53 116.6(5) . . ?
C47 C46 C45 123.0(8) . . ?
C47 C46 H46 118.5 . . ?
C45 C46 H46 118.5 . . ?
C46 C47 C48 116.9(8) . . ?
C46 C47 C49 121.3(9) . . ?
C48 C47 C49 121.5(9) . . ?
C43 C48 C47 122.0(7) . . ?
C43 C48 H48 119.0 . . ?
C47 C48 H48 119.0 . . ?
C50 C49 C51 106.8(7) . . ?
C50 C49 C47 111.5(8) . . ?
C51 C49 C47 110.5(10) . . ?
C50 C49 C52 110.1(10) . . ?
C51 C49 C52 108.1(8) . . ?
C47 C49 C52 109.8(10) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C45 131.7(5) . . ?
C54 C53 H53 114.2 . . ?
C45 C53 H53 114.2 . . ?
C53 C54 C55 120.7(9) . . ?
C53 C54 C56 123.4(5) . . ?
C55 C54 C56 115.6(9) . . ?
N5 C55 C54 170.8(17) . . ?
C57 C56 C61 117.9(6) . . ?
C57 C56 C54 121.4(5) . . ?
C61 C56 C54 120.7(6) . . ?
C56 C57 C58 121.3(5) . . ?
C56 C57 H57 119.3 . . ?
C58 C57 H57 119.3 . . ?
C57 C58 C59 119.0(6) . . ?
C57 C58 C1 117.2(5) . . ?
C59 C58 C1 123.8(6) . . ?
C60 C59 C58 121.9(8) . . ?
C60 C59 H59 119.1 . . ?
C58 C59 H59 119.1 . . ?
C59 C60 C61 118.1(7) . . ?
C59 C60 C62 123.3(10) . . ?
C61 C60 C62 118.5(9) . . ?
C56 C61 C60 121.8(7) . . ?
C56 C61 H61 119.1 . . ?
C60 C61 H61 119.1 . . ?
C64 C62 C65 107.9(11) . . ?
C64 C62 C63 110.9(10) . . ?
C65 C62 C63 107.9(9) . . ?
C64 C62 C60 107.4(10) . . ?
C65 C62 C60 111.7(9) . . ?
C63 C62 C60 111.1(11) . . ?
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 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C2D C1D C4D 132.7(8) . . ?
C2D C1D H1D 113.6 . . ?
C4D C1D H1D 113.6 . . ?
C1D C2D C3D 121.0(11) . . ?
C1D C2D C58D 123.8(8) . . ?
C3D C2D C58D 113.7(10) . . ?
N1D C3D C2D 163(2) . . ?
C57D C58D C59D 118.7(9) . . ?
C57D C58D C2D 121.5(8) . . ?
C59D C58D C2D 119.7(9) . . ?
C58D C57D C56D 121.5(8) . . ?
C58D C57D H57D 119.2 . . ?
C56D C57D H57D 119.2 . . ?
C57D C56D C61D 118.3(10) . . ?
C57D C56D C53D 115.8(9) . . ?
C61D C56D C53D 125.9(10) . . ?
C60D C61D C56D 122.3(12) . . ?
C60D C61D H61D 118.9 . . ?
C56D C61D H61D 118.9 . . ?
C61D C60D C59D 118.2(11) . . ?
C61D C60D C62D 123.5(15) . . ?
C59D C60D C62D 118.0(14) . . ?
C58D C59D C60D 120.9(10) . . ?
C58D C59D H59D 119.5 . . ?
C60D C59D H59D 119.5 . . ?
C64D C62D C65D 108.9(16) . . ?
C64D C62D C63D 111.9(15) . . ?
C65D C62D C63D 106.3(13) . . ?
C64D C62D C60D 108.1(16) . . ?
C65D C62D C60D 111.8(14) . . ?
C63D C62D C60D 109.9(14) . . ?
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 . . ?
C62D C65D H65D 109.5 . . ?
C62D C65D H65E 109.5 . . ?
H65D C65D H65E 109.5 . . ?
C62D C65D H65F 109.5 . . ?
H65D C65D H65F 109.5 . . ?
H65E C65D H65F 109.5 . . ?
C54D C53D C56D 131.6(8) . . ?
C54D C53D H53D 114.2 . . ?
C56D C53D H53D 114.2 . . ?
C53D C54D C55D 119.9(14) . . ?
C53D C54D C45D 125.2(8) . . ?
C55D C54D C45D 114.7(14) . . ?
N5D C55D C54D 162(3) . . ?
C44D C45D C46D 116.8(9) . . ?
C44D C45D C54D 121.3(8) . . ?
C46D C45D C54D 121.9(9) . . ?
C45D C44D C43D 124.0(8) . . ?
C45D C44D H44D 118.0 . . ?
C43D C44D H44D 118.0 . . ?
C44D C43D C48D 117.4(9) . . ?
C44D C43D C40D 117.9(9) . . ?
C48D C43D C40D 124.7(10) . . ?
C47D C48D C43D 121.0(12) . . ?
C47D C48D H48D 119.5 . . ?
C43D C48D H48D 119.5 . . ?
C48D C47D C46D 119.2(11) . . ?
C48D C47D C49D 124.7(14) . . ?
C46D C47D C49D 115.6(13) . . ?
C45D C46D C47D 120.4(10) . . ?
C45D C46D H46D 119.8 . . ?
C47D C46D H46D 119.8 . . ?
C51D C49D C52D 108.0(15) . . ?
C51D C49D C47D 111.2(13) . . ?
C52D C49D C47D 105.6(14) . . ?
C51D C49D C50D 110.8(12) . . ?
C52D C49D C50D 111.9(12) . . ?
C47D C49D C50D 109.3(15) . . ?
C49D C50D H50D 109.5 . . ?
C49D C50D H50E 109.5 . . ?
H50D C50D H50E 109.5 . . ?
C49D C50D H50F 109.5 . . ?
H50D C50D H50F 109.5 . . ?
H50E C50D H50F 109.5 . . ?
C49D C51D H51D 109.5 . . ?
C49D C51D H51E 109.5 . . ?
H51D C51D H51E 109.5 . . ?
C49D C51D H51F 109.5 . . ?
H51D C51D H51F 109.5 . . ?
H51E C51D H51F 109.5 . . ?
C49D C52D H52D 109.5 . . ?
C49D C52D H52E 109.5 . . ?
H52D C52D H52E 109.5 . . ?
C49D C52D H52F 109.5 . . ?
H52D C52D H52F 109.5 . . ?
H52E C52D H52F 109.5 . . ?
C41D C40D C43D 132.7(8) . . ?
C41D C40D H40D 113.7 . . ?
C43D C40D H40D 113.7 . . ?
C40D C41D C42D 120.4(15) . . ?
C40D C41D C32D 124.3(8) . . ?
C42D C41D C32D 115.3(16) . . ?
N4D C42D C41D 165(6) . . ?
C33D C32D C31D 118.1(8) . . ?
C33D C32D C41D 121.1(8) . . ?
C31D C32D C41D 120.8(8) . . ?
C30D C31D C32D 122.2(8) . . ?
C30D C31D H31D 118.9 . . ?
C32D C31D H31D 118.9 . . ?
C31D C30D C35D 117.7(9) . . ?
C31D C30D C27D 116.9(9) . . ?
C35D C30D C27D 125.4(10) . . ?
C34D C35D C30D 122.3(11) . . ?
C34D C35D H35D 118.9 . . ?
C30D C35D H35D 118.9 . . ?
C35D C34D C33D 118.5(10) . . ?
C35D C34D C36D 127.4(13) . . ?
C33D C34D C36D 113.8(12) . . ?
C32D C33D C34D 120.8(10) . . ?
C32D C33D H33D 119.6 . . ?
C34D C33D H33D 119.6 . . ?
C39D C36D C37D 110.3(12) . . ?
C39D C36D C34D 108.3(14) . . ?
C37D C36D C34D 113.8(12) . . ?
C39D C36D C38D 106.4(11) . . ?
C37D C36D C38D 109.2(11) . . ?
C34D C36D C38D 108.6(13) . . ?
C36D C37D H37D 109.5 . . ?
C36D C37D H37E 109.5 . . ?
H37D C37D H37E 109.5 . . ?
C36D C37D H37F 109.5 . . ?
H37D C37D H37F 109.5 . . ?
H37E C37D H37F 109.5 . . ?
C36D C38D H38D 109.5 . . ?
C36D C38D H38E 109.5 . . ?
H38D C38D H38E 109.5 . . ?
C36D C38D H38F 109.5 . . ?
H38D C38D H38F 109.5 . . ?
H38E C38D H38F 109.5 . . ?
C36D C39D H39D 109.5 . . ?
C36D C39D H39E 109.5 . . ?
H39D C39D H39E 109.5 . . ?
C36D C39D H39F 109.5 . . ?
H39D C39D H39F 109.5 . . ?
H39E C39D H39F 109.5 . . ?
C28D C27D C30D 131.6(8) . . ?
C28D C27D H27D 114.2 . . ?
C30D C27D H27D 114.2 . . ?
C27D C28D C29D 119.4(16) . . ?
C27D C28D C19D 125.6(8) . . ?
C29D C28D C19D 115.0(16) . . ?
N3D C29D C28D 169(9) . . ?
C18D C19D C20D 117.4(9) . . ?
C18D C19D C28D 121.2(8) . . ?
C20D C19D C28D 121.4(9) . . ?
C19D C18D C17D 122.9(8) . . ?
C19D C18D H18D 118.5 . . ?
C17D C18D H18D 118.5 . . ?
C18D C17D C22D 118.5(9) . . ?
C18D C17D C14D 117.3(9) . . ?
C22D C17D C14D 124.2(10) . . ?
C21D C22D C17D 120.9(12) . . ?
C21D C22D H22D 119.6 . . ?
C17D C22D H22D 119.6 . . ?
C22D C21D C20D 118.0(12) . . ?
C22D C21D C23D 125.7(15) . . ?
C20D C21D C23D 115.9(14) . . ?
C19D C20D C21D 121.3(11) . . ?
C19D C20D H20D 119.4 . . ?
C21D C20D H20D 119.4 . . ?
C26D C23D C25D 108.4(15) . . ?
C26D C23D C24D 109.9(14) . . ?
C25D C23D C24D 108.9(16) . . ?
C26D C23D C21D 109.4(14) . . ?
C25D C23D C21D 111.1(15) . . ?
C24D C23D C21D 109.1(15) . . ?
C23D C24D H24D 109.5 . . ?
C23D C24D H24E 109.5 . . ?
H24D C24D H24E 109.5 . . ?
C23D C24D H24F 109.5 . . ?
H24D C24D H24F 109.5 . . ?
H24E C24D H24F 109.5 . . ?
C23D C25D H25D 109.5 . . ?
C23D C25D H25E 109.5 . . ?
H25D C25D H25E 109.5 . . ?
C23D C25D H25F 109.5 . . ?
H25D C25D H25F 109.5 . . ?
H25E C25D H25F 109.5 . . ?
C23D C26D H26D 109.5 . . ?
C23D C26D H26E 109.5 . . ?
H26D C26D H26E 109.5 . . ?
C23D C26D H26F 109.5 . . ?
H26D C26D H26F 109.5 . . ?
H26E C26D H26F 109.5 . . ?
C15D C14D C17D 130.9(8) . . ?
C15D C14D H14D 114.6 . . ?
C17D C14D H14D 114.6 . . ?
C14D C15D C16D 120.7(15) . . ?
C14D C15D C6D 124.1(8) . . ?
C16D C15D C6D 115.0(16) . . ?
N2D C16D C15D 170(10) . . ?
C5D C6D C7D 117.8(9) . . ?
C5D C6D C15D 120.0(8) . . ?
C7D C6D C15D 122.1(9) . . ?
C6D C5D C4D 123.0(8) . . ?
C6D C5D H5D 118.5 . . ?
C4D C5D H5D 118.5 . . ?
C5D C4D C9D 117.8(9) . . ?
C5D C4D C1D 117.7(9) . . ?
C9D C4D C1D 124.4(10) . . ?
C8D C9D C4D 121.3(12) . . ?
C8D C9D H9D 119.3 . . ?
C4D C9D H9D 119.3 . . ?
C9D C8D C7D 118.5(10) . . ?
C9D C8D C10D 125.6(14) . . ?
C7D C8D C10D 115.5(13) . . ?
C6D C7D C8D 121.2(10) . . ?
C6D C7D H7D 119.4 . . ?
C8D C7D H7D 119.4 . . ?
C13D C10D C11D 108.5(11) . . ?
C13D C10D C8D 110.2(14) . . ?
C11D C10D C8D 112.9(12) . . ?
C13D C10D C12D 109.8(15) . . ?
C11D C10D C12D 108.7(13) . . ?
C8D C10D C12D 106.7(14) . . ?
C10D C11D H11D 109.5 . . ?
C10D C11D H11E 109.5 . . ?
H11D C11D H11E 109.5 . . ?
C10D C11D H11F 109.5 . . ?
H11D C11D H11F 109.5 . . ?
H11E C11D H11F 109.5 . . ?
C10D C12D H12D 109.5 . . ?
C10D C12D H12E 109.5 . . ?
H12D C12D H12E 109.5 . . ?
C10D C12D H12F 109.5 . . ?
H12D C12D H12F 109.5 . . ?
H12E C12D H12F 109.5 . . ?
C10D C13D H13D 109.5 . . ?
C10D C13D H13E 109.5 . . ?
H13D C13D H13E 109.5 . . ?
C10D C13D H13F 109.5 . . ?
H13D C13D H13F 109.5 . . ?
H13E C13D H13F 109.5 . . ?
C66 N6 C74 108.2(3) . . ?
C66 N6 C70 110.8(3) . . ?
C74 N6 C70 109.8(3) . . ?
C66 N6 C78 115.3(4) . . ?
C74 N6 C78 107.4(4) . . ?
C70 N6 C78 105.2(3) . . ?
C66 N6 C78D 95.6(8) . . ?
C74 N6 C78D 126.9(9) . . ?
C70 N6 C78D 104.3(8) . . ?
N6 C66 C67 117.0(3) . . ?
N6 C66 H66A 108.1 . . ?
C67 C66 H66A 108.1 . . ?
N6 C66 H66B 108.1 . . ?
C67 C66 H66B 108.1 . . ?
H66A C66 H66B 107.3 . . ?
C68 C67 C66 111.5(4) . . ?
C68 C67 H67A 109.3 . . ?
C66 C67 H67A 109.3 . . ?
C68 C67 H67B 109.3 . . ?
C66 C67 H67B 109.3 . . ?
H67A C67 H67B 108.0 . . ?
C67 C68 C69 112.8(4) . . ?
C67 C68 H68A 109.0 . . ?
C69 C68 H68A 109.0 . . ?
C67 C68 H68B 109.0 . . ?
C69 C68 H68B 109.0 . . ?
H68A C68 H68B 107.8 . . ?
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 . . ?
C71 C70 N6 115.4(3) . . ?
C71 C70 H70A 108.4 . . ?
N6 C70 H70A 108.4 . . ?
C71 C70 H70B 108.4 . . ?
N6 C70 H70B 108.4 . . ?
H70A C70 H70B 107.5 . . ?
C70 C71 C72 110.2(4) . . ?
C70 C71 H71A 109.6 . . ?
C72 C71 H71A 109.6 . . ?
C70 C71 H71B 109.6 . . ?
C72 C71 H71B 109.6 . . ?
H71A C71 H71B 108.1 . . ?
C73 C72 C71 113.3(5) . . ?
C73 C72 H72A 108.9 . . ?
C71 C72 H72A 108.9 . . ?
C73 C72 H72B 108.9 . . ?
C71 C72 H72B 108.9 . . ?
H72A C72 H72B 107.7 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N6 C74 C75 116.6(3) . . ?
N6 C74 H74A 108.1 . . ?
C75 C74 H74A 108.1 . . ?
N6 C74 H74B 108.1 . . ?
C75 C74 H74B 108.1 . . ?
H74A C74 H74B 107.3 . . ?
C76 C75 C74 110.9(4) . . ?
C76 C75 H75A 109.5 . . ?
C74 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 108.0 . . ?
C77 C76 C75 113.6(6) . . ?
C77 C76 H76A 108.9 . . ?
C75 C76 H76A 108.9 . . ?
C77 C76 H76B 108.9 . . ?
C75 C76 H76B 108.9 . . ?
H76A C76 H76B 107.7 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 N6 115.6(5) . . ?
C79 C78 H78A 108.4 . . ?
N6 C78 H78A 108.4 . . ?
C79 C78 H78B 108.4 . . ?
N6 C78 H78B 108.4 . . ?
H78A C78 H78B 107.4 . . ?
C80 C79 C78 111.2(5) . . ?
C80 C79 H79A 109.4 . . ?
C78 C79 H79A 109.4 . . ?
C80 C79 H79B 109.4 . . ?
C78 C79 H79B 109.4 . . ?
H79A C79 H79B 108.0 . . ?
C81 C80 C79 113.6(6) . . ?
C81 C80 H80A 108.8 . . ?
C79 C80 H80A 108.8 . . ?
C81 C80 H80B 108.8 . . ?
C79 C80 H80B 108.8 . . ?
H80A C80 H80B 107.7 . . ?
C80 C81 H81A 106.4 . . ?
C80 C81 H81B 110.2 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 111.8 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79D C78D N6 115.4(15) . . ?
C79D C78D H78C 108.4 . . ?
N6 C78D H78C 108.4 . . ?
C79D C78D H78D 108.4 . . ?
N6 C78D H78D 108.4 . . ?
H78C C78D H78D 107.5 . . ?
C80D C79D C78D 109.2(14) . . ?
C80D C79D H79C 109.8 . . ?
C78D C79D H79C 109.8 . . ?
C80D C79D H79D 109.8 . . ?
C78D C79D H79D 109.8 . . ?
H79C C79D H79D 108.3 . . ?
C81D C80D C79D 112.8(16) . . ?
C81D C80D H80C 109.0 . . ?
C79D C80D H80C 109.0 . . ?
C81D C80D H80D 109.0 . . ?
C79D C80D H80D 109.0 . . ?
H80C C80D H80D 107.8 . . ?
C80D C81D H81D 109.5 . . ?
C80D C81D H81E 109.5 . . ?
H81D C81D H81E 109.5 . . ?
C80D C81D H81F 109.5 . . ?
H81D C81D H81F 109.5 . . ?
H81E C81D H81F 109.5 . . ?
O2 P1 O1 114.62(16) . . ?
O2 P1 O3 112.59(17) . . ?
O1 P1 O3 109.91(14) . . ?
O2 P1 C83 107.49(16) . . ?
O1 P1 C83 107.83(16) . . ?
O3 P1 C83 103.68(17) . . ?
P1 O3 H3O 109.5 . . ?
C84 C83 P1 126.7(3) . . ?
C84 C83 H83 116.6 . . ?
P1 C83 H83 116.6 . . ?
C83 C84 C85 128.9(5) . . ?
C83 C84 C85D 118.6(14) . . ?
C83 C84 H84 115.6 . . ?
C85 C84 H84 115.6 . . ?
C83 C84 H84D 120.7 . . ?
C85D C84 H84D 120.7 . . ?
C97 C85 C86 117.8(7) . . ?
C97 C85 C84 122.0(6) . . ?
C86 C85 C84 120.1(6) . . ?
C87 C86 C85 120.9(6) . . ?
C87 C86 H86 119.5 . . ?
C85 C86 H86 119.5 . . ?
C86 C87 C95 119.7(5) . . ?
C86 C87 C88 129.2(5) . . ?
C95 C87 C88 111.1(5) . . ?
C87 C88 C89 101.6(4) . . ?
C87 C88 C99 111.6(5) . . ?
C89 C88 C99 111.9(5) . . ?
C87 C88 C98 110.6(6) . . ?
C89 C88 C98 111.3(5) . . ?
C99 C88 C98 109.6(6) . . ?
C90 C89 C94 120.0 . . ?
C90 C89 C88 129.0(3) . . ?
C94 C89 C88 110.9(3) . . ?
C89 C90 C91 120.0 . . ?
C89 C90 H90 120.0 . . ?
C91 C90 H90 120.0 . . ?
C90 C91 C92 120.0 . . ?
C90 C91 H91 120.0 . . ?
C92 C91 H91 120.0 . . ?
C93 C92 C91 120.0 . . ?
C93 C92 H92 120.0 . . ?
C91 C92 H92 120.0 . . ?
C94 C93 C92 120.0 . . ?
C94 C93 H93 120.0 . . ?
C92 C93 H93 120.0 . . ?
C93 C94 C89 120.0 . . ?
C93 C94 C95 131.2(4) . . ?
C89 C94 C95 108.8(3) . . ?
C96 C95 C87 119.9(5) . . ?
C96 C95 C94 132.5(5) . . ?
C87 C95 C94 107.6(5) . . ?
C95 C96 C97 119.3(6) . . ?
C95 C96 H96 120.4 . . ?
C97 C96 H96 120.4 . . ?
C96 C97 C85 122.2(6) . . ?
C96 C97 H97 118.9 . . ?
C85 C97 H97 118.9 . . ?
C88 C98 H98A 109.5 . . ?
C88 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C88 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C88 C99 H99A 109.5 . . ?
C88 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C88 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C97D C85D C86D 119.4(18) . . ?
C97D C85D C84 114(2) . . ?
C86D C85D C84 125(2) . . ?
C87D C86D C85D 119.9(18) . . ?
C87D C86D H86D 120.0 . . ?
C85D C86D H86D 120.0 . . ?
C86D C87D C95D 119.3(14) . . ?
C86D C87D C88D 128.8(16) . . ?
C95D C87D C88D 111.5(12) . . ?
C87D C88D C99D 108.0(15) . . ?
C87D C88D C89D 100.8(12) . . ?
C99D C88D C89D 114.3(16) . . ?
C87D C88D C98D 111.2(17) . . ?
C99D C88D C98D 109.4(18) . . ?
C89D C88D C98D 112.8(16) . . ?
C90D C89D C94D 120.0 . . ?
C90D C89D C88D 128.7(9) . . ?
C94D C89D C88D 111.2(9) . . ?
C89D C90D C91D 120.0 . . ?
C89D C90D H90D 120.0 . . ?
C91D C90D H90D 120.0 . . ?
C90D C91D C92D 120.0 . . ?
C90D C91D H91D 120.0 . . ?
C92D C91D H91D 120.0 . . ?
C93D C92D C91D 120.0 . . ?
C93D C92D H92D 120.0 . . ?
C91D C92D H92D 120.0 . . ?
C92D C93D C94D 120.0 . . ?
C92D C93D H93D 120.0 . . ?
C94D C93D H93D 120.0 . . ?
C93D C94D C89D 120.0 . . ?
C93D C94D C95D 131.3(10) . . ?
C89D C94D C95D 108.7(10) . . ?
C96D C95D C87D 121.5(14) . . ?
C96D C95D C94D 130.8(17) . . ?
C87D C95D C94D 107.4(13) . . ?
C95D C96D C97D 118.4(17) . . ?
C95D C96D H96D 120.8 . . ?
C97D C96D H96D 120.8 . . ?
C85D C97D C96D 120.9(18) . . ?
C85D C97D H97D 119.6 . . ?
C96D C97D H97D 119.6 . . ?
C88D C98D H98D 109.5 . . ?
C88D C98D H98E 109.5 . . ?
H98D C98D H98E 109.5 . . ?
C88D C98D H98F 109.5 . . ?
H98D C98D H98F 109.5 . . ?
H98E C98D H98F 109.5 . . ?
C88D C99D H99D 109.5 . . ?
C88D C99D H99E 109.5 . . ?
H99D C99D H99E 109.5 . . ?
C88D C99D H99F 109.5 . . ?
H99D C99D H99F 109.5 . . ?
H99E C99D H99F 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
C1S C2S C3S C4S -179.8(6) . . . . ?
C2S C3S C4S C5S 176.0(9) . . . . ?
C3S C4S C5S C6S 175.0(10) . . . . ?
C7S C8S C9S C10S 175(3) . . . . ?
C8S C9S C10S C11S 177(6) . . . . ?
C9S C10S C11S C12S 180(4) . . . . ?
C58 C1 C2 C3 -12.8(12) . . . . ?
C58 C1 C2 C4 -179.8(7) . . . . ?
C1 C2 C3 N1 172(4) . . . . ?
C4 C2 C3 N1 -20(4) . . . . ?
C1 C2 C4 C5 9.8(12) . . . . ?
C3 C2 C4 C5 -158.3(7) . . . . ?
C1 C2 C4 C9 -170.3(9) . . . . ?
C3 C2 C4 C9 21.6(11) . . . . ?
C9 C4 C5 C6 0.6(11) . . . . ?
C2 C4 C5 C6 -179.5(7) . . . . ?
C4 C5 C6 C7 1.8(12) . . . . ?
C4 C5 C6 C14 178.9(6) . . . . ?
C5 C6 C7 C8 -2(2) . . . . ?
C14 C6 C7 C8 -179.0(16) . . . . ?
C6 C7 C8 C9 0(3) . . . . ?
C6 C7 C8 C10 -179.3(15) . . . . ?
C5 C4 C9 C8 -2.8(19) . . . . ?
C2 C4 C9 C8 177.4(15) . . . . ?
C7 C8 C9 C4 2(3) . . . . ?
C10 C8 C9 C4 -178.1(13) . . . . ?
C7 C8 C10 C11 -23(2) . . . . ?
C9 C8 C10 C11 157.2(19) . . . . ?
C7 C8 C10 C13 -145(2) . . . . ?
C9 C8 C10 C13 36(2) . . . . ?
C7 C8 C10 C12 95(2) . . . . ?
C9 C8 C10 C12 -84(2) . . . . ?
C5 C6 C14 C15 155.5(7) . . . . ?
C7 C6 C14 C15 -27.7(13) . . . . ?
C6 C14 C15 C16 2(4) . . . . ?
C6 C14 C15 C17 -179.0(6) . . . . ?
C14 C15 C17 C18 17.7(11) . . . . ?
C16 C15 C17 C18 -164(4) . . . . ?
C14 C15 C17 C22 -163.7(8) . . . . ?
C16 C15 C17 C22 15(4) . . . . ?
C22 C17 C18 C19 0.0(11) . . . . ?
C15 C17 C18 C19 178.6(7) . . . . ?
C17 C18 C19 C20 4.1(12) . . . . ?
C17 C18 C19 C27 -177.0(6) . . . . ?
C18 C19 C20 C21 0(2) . . . . ?
C27 C19 C20 C21 -179.0(19) . . . . ?
C19 C20 C21 C22 -7(3) . . . . ?
C19 C20 C21 C23 -177.2(17) . . . . ?
C18 C17 C22 C21 -7.8(19) . . . . ?
C15 C17 C22 C21 173.5(17) . . . . ?
C20 C21 C22 C17 11(3) . . . . ?
C23 C21 C22 C17 -177.9(14) . . . . ?
C20 C21 C23 C26 -29(3) . . . . ?
C22 C21 C23 C26 161(2) . . . . ?
C20 C21 C23 C24 92(3) . . . . ?
C22 C21 C23 C24 -78(2) . . . . ?
C20 C21 C23 C25 -149(3) . . . . ?
C22 C21 C23 C25 41(2) . . . . ?
C18 C19 C27 C28 159.1(7) . . . . ?
C20 C19 C27 C28 -22.1(13) . . . . ?
C19 C27 C28 C29 -2(3) . . . . ?
C19 C27 C28 C30 -176.2(7) . . . . ?
C27 C28 C30 C31 11.0(11) . . . . ?
C29 C28 C30 C31 -164(3) . . . . ?
C27 C28 C30 C35 -169.2(11) . . . . ?
C29 C28 C30 C35 16(3) . . . . ?
C35 C30 C31 C32 -1.9(13) . . . . ?
C28 C30 C31 C32 177.8(6) . . . . ?
C30 C31 C32 C33 1.7(12) . . . . ?
C30 C31 C32 C40 -178.1(6) . . . . ?
C31 C32 C33 C34 -3(2) . . . . ?
C40 C32 C33 C34 176.5(14) . . . . ?
C32 C33 C34 C35 5(3) . . . . ?
C32 C33 C34 C36 -177.2(15) . . . . ?
C31 C30 C35 C34 4(2) . . . . ?
C28 C30 C35 C34 -176.1(15) . . . . ?
C33 C34 C35 C30 -5(3) . . . . ?
C36 C34 C35 C30 176.8(14) . . . . ?
C33 C34 C36 C38 -8(2) . . . . ?
C35 C34 C36 C38 170.1(15) . . . . ?
C33 C34 C36 C39 112(2) . . . . ?
C35 C34 C36 C39 -70.6(18) . . . . ?
C33 C34 C36 C37 -128.0(19) . . . . ?
C35 C34 C36 C37 50.0(19) . . . . ?
C31 C32 C40 C41 163.9(7) . . . . ?
C33 C32 C40 C41 -16.0(14) . . . . ?
C32 C40 C41 C42 0(2) . . . . ?
C32 C40 C41 C43 -176.7(7) . . . . ?
C40 C41 C43 C44 16.3(12) . . . . ?
C42 C41 C43 C44 -160.8(18) . . . . ?
C40 C41 C43 C48 -162.3(13) . . . . ?
C42 C41 C43 C48 21(2) . . . . ?
C48 C43 C44 C45 -0.2(14) . . . . ?
C41 C43 C44 C45 -178.8(6) . . . . ?
C43 C44 C45 C46 -0.1(13) . . . . ?
C43 C44 C45 C53 -179.6(6) . . . . ?
C44 C45 C46 C47 -5(2) . . . . ?
C53 C45 C46 C47 174.5(16) . . . . ?
C45 C46 C47 C48 10(3) . . . . ?
C45 C46 C47 C49 -175.1(15) . . . . ?
C44 C43 C48 C47 5(3) . . . . ?
C41 C43 C48 C47 -176.1(17) . . . . ?
C46 C47 C48 C43 -10(3) . . . . ?
C49 C47 C48 C43 174.9(17) . . . . ?
C46 C47 C49 C50 -171.4(19) . . . . ?
C48 C47 C49 C50 4(2) . . . . ?
C46 C47 C49 C51 -53(2) . . . . ?
C48 C47 C49 C51 122(2) . . . . ?
C46 C47 C49 C52 66(2) . . . . ?
C48 C47 C49 C52 -119(2) . . . . ?
C46 C45 C53 C54 -15.7(15) . . . . ?
C44 C45 C53 C54 163.7(8) . . . . ?
C45 C53 C54 C55 -4.3(15) . . . . ?
C45 C53 C54 C56 -178.1(7) . . . . ?
C53 C54 C56 C57 9.9(12) . . . . ?
C55 C54 C56 C57 -164.2(10) . . . . ?
C53 C54 C56 C61 -168.4(13) . . . . ?
C55 C54 C56 C61 17.5(17) . . . . ?
C61 C56 C57 C58 0.3(15) . . . . ?
C54 C56 C57 C58 -178.1(7) . . . . ?
C56 C57 C58 C59 1.0(13) . . . . ?
C56 C57 C58 C1 179.0(6) . . . . ?
C2 C1 C58 C57 167.6(7) . . . . ?
C2 C1 C58 C59 -14.5(15) . . . . ?
C57 C58 C59 C60 -3(3) . . . . ?
C1 C58 C59 C60 179(2) . . . . ?
C58 C59 C60 C61 4(4) . . . . ?
C58 C59 C60 C62 -179.0(19) . . . . ?
C57 C56 C61 C60 0(3) . . . . ?
C54 C56 C61 C60 179(2) . . . . ?
C59 C60 C61 C56 -2(4) . . . . ?
C62 C60 C61 C56 -180(2) . . . . ?
C59 C60 C62 C64 120(3) . . . . ?
C61 C60 C62 C64 -63(3) . . . . ?
C59 C60 C62 C65 2(3) . . . . ?
C61 C60 C62 C65 179(3) . . . . ?
C59 C60 C62 C63 -119(3) . . . . ?
C61 C60 C62 C63 59(3) . . . . ?
C4D C1D C2D C3D -16(2) . . . . ?
C4D C1D C2D C58D 178.7(12) . . . . ?
C1D C2D C3D N1D 172(5) . . . . ?
C58D C2D C3D N1D -21(6) . . . . ?
C1D C2D C58D C57D -14(2) . . . . ?
C3D C2D C58D C57D 179.4(12) . . . . ?
C1D C2D C58D C59D 165.7(18) . . . . ?
C3D C2D C58D C59D -1(2) . . . . ?
C59D C58D C57D C56D -1(2) . . . . ?
C2D C58D C57D C56D 179.0(11) . . . . ?
C58D C57D C56D C61D 1(2) . . . . ?
C58D C57D C56D C53D 179.6(11) . . . . ?
C57D C56D C61D C60D -2(5) . . . . ?
C53D C56D C61D C60D 180(4) . . . . ?
C56D C61D C60D C59D 3(7) . . . . ?
C56D C61D C60D C62D 176(3) . . . . ?
C57D C58D C59D C60D 2(4) . . . . ?
C2D C58D C59D C60D -178(3) . . . . ?
C61D C60D C59D C58D -3(7) . . . . ?
C62D C60D C59D C58D -176(3) . . . . ?
C61D C60D C62D C64D -77(5) . . . . ?
C59D C60D C62D C64D 96(4) . . . . ?
C61D C60D C62D C65D 163(5) . . . . ?
C59D C60D C62D C65D -24(5) . . . . ?
C61D C60D C62D C63D 45(5) . . . . ?
C59D C60D C62D C63D -142(4) . . . . ?
C57D C56D C53D C54D -171.1(13) . . . . ?
C61D C56D C53D C54D 7(3) . . . . ?
C56D C53D C54D C55D -4(3) . . . . ?
C56D C53D C54D C45D -178.6(12) . . . . ?
C53D C54D C55D N5D 108(10) . . . . ?
C45D C54D C55D N5D -77(11) . . . . ?
C53D C54D C45D C44D -7(2) . . . . ?
C55D C54D C45D C44D 178.0(18) . . . . ?
C53D C54D C45D C46D 170.7(19) . . . . ?
C55D C54D C45D C46D -4(3) . . . . ?
C46D C45D C44D C43D 4(2) . . . . ?
C54D C45D C44D C43D -178.4(12) . . . . ?
C45D C44D C43D C48D -1(2) . . . . ?
C45D C44D C43D C40D -179.9(10) . . . . ?
C44D C43D C48D C47D -8(4) . . . . ?
C40D C43D C48D C47D 171(3) . . . . ?
C43D C48D C47D C46D 13(5) . . . . ?
C43D C48D C47D C49D -175(3) . . . . ?
C44D C45D C46D C47D 2(3) . . . . ?
C54D C45D C46D C47D -176(2) . . . . ?
C48D C47D C46D C45D -10(5) . . . . ?
C49D C47D C46D C45D 177(2) . . . . ?
C48D C47D C49D C51D -12(4) . . . . ?
C46D C47D C49D C51D 160(3) . . . . ?
C48D C47D C49D C52D -129(4) . . . . ?
C46D C47D C49D C52D 43(3) . . . . ?
C48D C47D C49D C50D 111(4) . . . . ?
C46D C47D C49D C50D -77(3) . . . . ?
C44D C43D C40D C41D -169.3(12) . . . . ?
C48D C43D C40D C41D 12(3) . . . . ?
C43D C40D C41D C42D -3(4) . . . . ?
C43D C40D C41D C32D 179.4(11) . . . . ?
C40D C41D C42D N4D 111(15) . . . . ?
C32D C41D C42D N4D -71(17) . . . . ?
C40D C41D C32D C33D 174.1(17) . . . . ?
C42D C41D C32D C33D -3(4) . . . . ?
C40D C41D C32D C31D -5.4(19) . . . . ?
C42D C41D C32D C31D 177(3) . . . . ?
C33D C32D C31D C30D 2(2) . . . . ?
C41D C32D C31D C30D -179.0(11) . . . . ?
C32D C31D C30D C35D 1(2) . . . . ?
C32D C31D C30D C27D 179.4(10) . . . . ?
C31D C30D C35D C34D -6(4) . . . . ?
C27D C30D C35D C34D 176(2) . . . . ?
C30D C35D C34D C33D 8(5) . . . . ?
C30D C35D C34D C36D -178(2) . . . . ?
C31D C32D C33D C34D 1(3) . . . . ?
C41D C32D C33D C34D -178(2) . . . . ?
C35D C34D C33D C32D -6(4) . . . . ?
C36D C34D C33D C32D 180(2) . . . . ?
C35D C34D C36D C39D -114(3) . . . . ?
C33D C34D C36D C39D 59(3) . . . . ?
C35D C34D C36D C37D 9(4) . . . . ?
C33D C34D C36D C37D -178(2) . . . . ?
C35D C34D C36D C38D 131(3) . . . . ?
C33D C34D C36D C38D -56(3) . . . . ?
C31D C30D C27D C28D -162.6(12) . . . . ?
C35D C30D C27D C28D 16(2) . . . . ?
C30D C27D C28D C29D -5(5) . . . . ?
C30D C27D C28D C19D 176.4(11) . . . . ?
C27D C28D C29D N3D 106(19) . . . . ?
C19D C28D C29D N3D -76(22) . . . . ?
C27D C28D C19D C18D -13(2) . . . . ?
C29D C28D C19D C18D 169(5) . . . . ?
C27D C28D C19D C20D 168.0(16) . . . . ?
C29D C28D C19D C20D -11(5) . . . . ?
C20D C19D C18D C17D 1(2) . . . . ?
C28D C19D C18D C17D -178.6(12) . . . . ?
C19D C18D C17D C22D -5(2) . . . . ?
C19D C18D C17D C14D 177.5(11) . . . . ?
C18D C17D C22D C21D 11(3) . . . . ?
C14D C17D C22D C21D -172(3) . . . . ?
C17D C22D C21D C20D -12(6) . . . . ?
C17D C22D C21D C23D 175(3) . . . . ?
C18D C19D C20D C21D -2(4) . . . . ?
C28D C19D C20D C21D 177(3) . . . . ?
C22D C21D C20D C19D 7(6) . . . . ?
C23D C21D C20D C19D -179(2) . . . . ?
C22D C21D C23D C26D 152(4) . . . . ?
C20D C21D C23D C26D -21(4) . . . . ?
C22D C21D C23D C25D 32(5) . . . . ?
C20D C21D C23D C25D -140(4) . . . . ?
C22D C21D C23D C24D -88(4) . . . . ?
C20D C21D C23D C24D 99(4) . . . . ?
C18D C17D C14D C15D -157.5(12) . . . . ?
C22D C17D C14D C15D 25(2) . . . . ?
C17D C14D C15D C16D 5(6) . . . . ?
C17D C14D C15D C6D 179.2(11) . . . . ?
C14D C15D C6D C5D -19.5(19) . . . . ?
C16D C15D C6D C5D 155(6) . . . . ?
C14D C15D C6D C7D 161.5(16) . . . . ?
C16D C15D C6D C7D -24(6) . . . . ?
C7D C6D C5D C4D 0(2) . . . . ?
C15D C6D C5D C4D -179.2(11) . . . . ?
C6D C5D C4D C9D -5(2) . . . . ?
C6D C5D C4D C1D 178.2(11) . . . . ?
C2D C1D C4D C5D -161.6(13) . . . . ?
C2D C1D C4D C9D 21(2) . . . . ?
C5D C4D C9D C8D 7(3) . . . . ?
C1D C4D C9D C8D -176(2) . . . . ?
C4D C9D C8D C7D -4(5) . . . . ?
C4D C9D C8D C10D 169(2) . . . . ?
C5D C6D C7D C8D 3(3) . . . . ?
C15D C6D C7D C8D -178(3) . . . . ?
C9D C8D C7D C6D -1(5) . . . . ?
C10D C8D C7D C6D -175(2) . . . . ?
C9D C8D C10D C13D 131(3) . . . . ?
C7D C8D C10D C13D -56(3) . . . . ?
C9D C8D C10D C11D 9(4) . . . . ?
C7D C8D C10D C11D -178(3) . . . . ?
C9D C8D C10D C12D -110(4) . . . . ?
C7D C8D C10D C12D 63(3) . . . . ?
C74 N6 C66 C67 -176.2(3) . . . . ?
C70 N6 C66 C67 -55.8(4) . . . . ?
C78 N6 C66 C67 63.5(5) . . . . ?
C78D N6 C66 C67 51.8(8) . . . . ?
N6 C66 C67 C68 176.1(3) . . . . ?
C66 C67 C68 C69 174.3(4) . . . . ?
C66 N6 C70 C71 -63.9(5) . . . . ?
C74 N6 C70 C71 55.5(5) . . . . ?
C78 N6 C70 C71 170.8(4) . . . . ?
C78D N6 C70 C71 -165.8(9) . . . . ?
N6 C70 C71 C72 176.4(4) . . . . ?
C70 C71 C72 C73 172.4(4) . . . . ?
C66 N6 C74 C75 175.5(4) . . . . ?
C70 N6 C74 C75 54.4(5) . . . . ?
C78 N6 C74 C75 -59.5(5) . . . . ?
C78D N6 C74 C75 -72.4(10) . . . . ?
N6 C74 C75 C76 176.1(4) . . . . ?
C74 C75 C76 C77 -77.1(7) . . . . ?
C66 N6 C78 C79 69.8(6) . . . . ?
C74 N6 C78 C79 -50.9(6) . . . . ?
C70 N6 C78 C79 -167.8(5) . . . . ?
N6 C78 C79 C80 -176.1(6) . . . . ?
C78 C79 C80 C81 -171.5(7) . . . . ?
C66 N6 C78D C79D 66.3(16) . . . . ?
C74 N6 C78D C79D -52(2) . . . . ?
C70 N6 C78D C79D 179.5(14) . . . . ?
N6 C78D C79D C80D 179.5(16) . . . . ?
C78D C79D C80D C81D -59(3) . . . . ?
O2 P1 C83 C84 90.4(4) . . . . ?
O1 P1 C83 C84 -33.7(4) . . . . ?
O3 P1 C83 C84 -150.2(3) . . . . ?
P1 C83 C84 C85 -173.1(13) . . . . ?
P1 C83 C84 C85D -177(4) . . . . ?
C83 C84 C85 C97 170.1(14) . . . . ?
C83 C84 C85 C86 -13(3) . . . . ?
C97 C85 C86 C87 -4(3) . . . . ?
C84 C85 C86 C87 179.2(15) . . . . ?
C85 C86 C87 C95 0(2) . . . . ?
C85 C86 C87 C88 -178.0(15) . . . . ?
C86 C87 C88 C89 179.2(11) . . . . ?
C95 C87 C88 C89 0.5(8) . . . . ?
C86 C87 C88 C99 59.8(13) . . . . ?
C95 C87 C88 C99 -118.8(8) . . . . ?
C86 C87 C88 C98 -62.6(13) . . . . ?
C95 C87 C88 C98 118.8(8) . . . . ?
C87 C88 C89 C90 179.2(5) . . . . ?
C99 C88 C89 C90 -61.6(7) . . . . ?
C98 C88 C89 C90 61.4(7) . . . . ?
C87 C88 C89 C94 0.0(5) . . . . ?
C99 C88 C89 C94 119.2(5) . . . . ?
C98 C88 C89 C94 -117.8(6) . . . . ?
C94 C89 C90 C91 0.0 . . . . ?
C88 C89 C90 C91 -179.1(5) . . . . ?
C89 C90 C91 C92 0.0 . . . . ?
C90 C91 C92 C93 0.0 . . . . ?
C91 C92 C93 C94 0.0 . . . . ?
C92 C93 C94 C89 0.0 . . . . ?
C92 C93 C94 C95 179.7(7) . . . . ?
C90 C89 C94 C93 0.0 . . . . ?
C88 C89 C94 C93 179.3(5) . . . . ?
C90 C89 C94 C95 -179.8(6) . . . . ?
C88 C89 C94 C95 -0.5(6) . . . . ?
C86 C87 C95 C96 2.7(15) . . . . ?
C88 C87 C95 C96 -178.6(8) . . . . ?
C86 C87 C95 C94 -179.7(10) . . . . ?
C88 C87 C95 C94 -0.9(9) . . . . ?
C93 C94 C95 C96 -1.6(15) . . . . ?
C89 C94 C95 C96 178.1(10) . . . . ?
C93 C94 C95 C87 -178.9(5) . . . . ?
C89 C94 C95 C87 0.9(8) . . . . ?
C87 C95 C96 C97 -2.5(16) . . . . ?
C94 C95 C96 C97 -179.5(12) . . . . ?
C95 C96 C97 C85 -1(2) . . . . ?
C86 C85 C97 C96 4(3) . . . . ?
C84 C85 C97 C96 -179.0(16) . . . . ?
C83 C84 C85D C97D 161(5) . . . . ?
C83 C84 C85D C86D -7(9) . . . . ?
C97D C85D C86D C87D 4(10) . . . . ?
C84 C85D C86D C87D 172(5) . . . . ?
C85D C86D C87D C95D 2(7) . . . . ?
C85D C86D C87D C88D 173(5) . . . . ?
C86D C87D C88D C99D 62(4) . . . . ?
C95D C87D C88D C99D -127(3) . . . . ?
C86D C87D C88D C89D -178(4) . . . . ?
C95D C87D C88D C89D -7(3) . . . . ?
C86D C87D C88D C98D -58(4) . . . . ?
C95D C87D C88D C98D 113(3) . . . . ?
C87D C88D C89D C90D -177.9(16) . . . . ?
C99D C88D C89D C90D -62(2) . . . . ?
C98D C88D C89D C90D 63(2) . . . . ?
C87D C88D C89D C94D 5.2(18) . . . . ?
C99D C88D C89D C94D 120.7(17) . . . . ?
C98D C88D C89D C94D -113.5(19) . . . . ?
C94D C89D C90D C91D 0.0 . . . . ?
C88D C89D C90D C91D -176.7(19) . . . . ?
C89D C90D C91D C92D 0.0 . . . . ?
C90D C91D C92D C93D 0.0 . . . . ?
C91D C92D C93D C94D 0.0 . . . . ?
C92D C93D C94D C89D 0.0 . . . . ?
C92D C93D C94D C95D 179(3) . . . . ?
C90D C89D C94D C93D 0.0 . . . . ?
C88D C89D C94D C93D 177.2(16) . . . . ?
C90D C89D C94D C95D -179(2) . . . . ?
C88D C89D C94D C95D -2(2) . . . . ?
C86D C87D C95D C96D -8(6) . . . . ?
C88D C87D C95D C96D 180(3) . . . . ?
C86D C87D C95D C94D 178(4) . . . . ?
C88D C87D C95D C94D 6(3) . . . . ?
C93D C94D C95D C96D 5(5) . . . . ?
C89D C94D C95D C96D -175(4) . . . . ?
C93D C94D C95D C87D 178.6(19) . . . . ?
C89D C94D C95D C87D -2(3) . . . . ?
C87D C95D C96D C97D 6(6) . . . . ?
C94D C95D C96D C97D 178(4) . . . . ?
C86D C85D C97D C96D -6(11) . . . . ?
C84 C85D C97D C96D -175(5) . . . . ?
C95D C96D C97D C85D 1(8) . . . . ?

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
C66 H66B N4D^b 0.99 2.67 3.611(15) 158.0 2_656 yes
C70 H70B O2 0.99 2.47 3.364(5) 149.4 . yes
C74 H74A N4^a 0.99 2.55 3.508(16) 162.5 2_656 yes
C74 H74A N4D^b 0.99 2.65 3.59(3) 159.2 2_656 yes
C78^a H78A^a O2 0.99 2.20 3.160(7) 162.0 . yes
C79D^b H79C^b N1D^b 0.99 2.48 3.31(3) 140.6 2_766 yes
O3 H3O O1 0.84 1.67 2.456(4) 155.3 2_666 yes

_refine_diff_density_max         1.753
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.064


# start Validation Reply Form
_vrf_PLAT094_22005               
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.64 Report
RESPONSE: Alltogether poor crystal quality. Residual desity is located near 
disordered sites but no chemically reasonable additional site could be 
refined. 
;
_vrf_PLAT097_22005               
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.75 eA-3  
RESPONSE: Alltogether poor crystal quality. Residual desity is located near 
disordered sites but no chemically reasonable additional site could be 
refined. 
;
# 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_22149
_database_code_depnum_ccdc_archive 'CCDC 2263986'
loop_
_audit_author_name
_audit_author_address
'Maren Pink' 'Indiana University'
_audit_update_record             
;
2023-05-18 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C65 H65 N5, C16 H36 N, C8 H8 O3 P'
_chemical_formula_sum            'C89 H109 N6 O3 P'
_chemical_formula_weight         1341.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   16.3782(4)
_cell_length_b                   16.4347(6)
_cell_length_c                   18.8864(6)
_cell_angle_alpha                111.4570(10)
_cell_angle_beta                 112.340(2)
_cell_angle_gamma                97.4620(10)
_cell_volume                     4157.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9695
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.63

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.154
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7107
_exptl_absorpt_correction_T_max  0.7456
_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      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_details      
'1 deg frames measured 90, 60, and 2s, detector distance of 5cm'

_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            192781
_diffrn_reflns_av_unetI/netI     0.0921
_diffrn_reflns_av_R_equivalents  0.1524
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.093
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19054
_reflns_number_gt                9623
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       '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-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
C. B. Hübschle, G. M. Sheldrick and B. Dittrich
"ShelXle: a Qt graphical user interface for SHELXL"
J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_publication_material  'APEX4 v2021.6-RC4 (Bruker AXS, 2021)'

_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)+(0.1344P)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_number_reflns         19054
_refine_ls_number_parameters     1038
_refine_ls_number_restraints     2581
_refine_ls_R_factor_all          0.1675
_refine_ls_R_factor_gt           0.0800
_refine_ls_wR_factor_ref         0.2471
_refine_ls_wR_factor_gt          0.2243
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5602(3) 0.6048(3) 0.3289(3) 0.0458(7) Uani 0.5671(9) 1 d D . P A 1
H1 H 0.543599 0.576771 0.359578 0.055 Uiso 0.5671(9) 1 calc R U P A 1
C2 C 0.5229(6) 0.5502(3) 0.2442(3) 0.0472(10) Uani 0.5671(9) 1 d D . P A 1
C3 C 0.5125(4) 0.5859(6) 0.1825(4) 0.0643(18) Uani 0.5671(9) 1 d D . P A 1
N1 N 0.4997(5) 0.5940(5) 0.1230(4) 0.141(3) Uani 0.5671(9) 1 d D . P A 1
C4 C 0.6217(2) 0.69982(17) 0.38240(17) 0.0415(8) Uani 0.5671(9) 1 d DG . P A 1
C5 C 0.6210(2) 0.74590(17) 0.46014(18) 0.0420(8) Uani 0.5671(9) 1 d DG . P A 1
H5 H 0.582287 0.715340 0.475535 0.050 Uiso 0.5671(9) 1 calc R U P A 1
C6 C 0.6768(2) 0.83668(17) 0.51533(16) 0.0373(8) Uani 0.5671(9) 1 d DG . P A 1
C7 C 0.7334(3) 0.88139(18) 0.4928(2) 0.0386(10) Uani 0.5671(9) 1 d DG . P A 1
H7 H 0.771554 0.943443 0.530530 0.046 Uiso 0.5671(9) 1 calc R U P A 1
C8 C 0.7342(4) 0.8353(3) 0.4151(3) 0.0390(8) Uani 0.5671(9) 1 d DG . P A 1
C9 C 0.6783(4) 0.7445(3) 0.3599(2) 0.0443(10) Uani 0.5671(9) 1 d DG . P A 1
H9 H 0.678872 0.713042 0.306746 0.053 Uiso 0.5671(9) 1 calc R U P A 1
C10 C 0.7924(12) 0.8845(12) 0.3850(11) 0.0442(15) Uani 0.5671(9) 1 d D . P A 1
C11 C 0.8564(14) 0.9802(10) 0.4586(12) 0.068(3) Uani 0.5671(9) 1 d D . P A 1
H11A H 0.896178 1.008896 0.440894 0.103 Uiso 0.5671(9) 1 calc R U P A 1
H11B H 0.895158 0.973924 0.509373 0.103 Uiso 0.5671(9) 1 calc R U P A 1
H11C H 0.818455 1.018836 0.472430 0.103 Uiso 0.5671(9) 1 calc R U P A 1
C12 C 0.7268(19) 0.901(2) 0.3109(13) 0.0681(16) Uani 0.5671(9) 1 d D . P A 1
H12A H 0.763244 0.943505 0.300907 0.102 Uiso 0.5671(9) 1 calc R U P A 1
H12B H 0.681887 0.926838 0.326140 0.102 Uiso 0.5671(9) 1 calc R U P A 1
H12C H 0.693495 0.842014 0.258532 0.102 Uiso 0.5671(9) 1 calc R U P A 1
C13 C 0.853(2) 0.832(2) 0.3563(19) 0.078(2) Uani 0.5671(9) 1 d D . P A 1
H13A H 0.894731 0.870183 0.347116 0.117 Uiso 0.5671(9) 1 calc R U P A 1
H13B H 0.813203 0.775509 0.302644 0.117 Uiso 0.5671(9) 1 calc R U P A 1
H13C H 0.889441 0.815276 0.400713 0.117 Uiso 0.5671(9) 1 calc R U P A 1
C14 C 0.6341(2) 0.8444(3) 0.6318(2) 0.0407(7) Uani 0.5671(9) 1 d D . P A 1
H14 H 0.607945 0.779592 0.597696 0.049 Uiso 0.5671(9) 1 calc R U P A 1
C15 C 0.6745(5) 0.8876(4) 0.5994(3) 0.0397(9) Uani 0.5671(9) 1 d D . P A 1
C16 C 0.715(4) 0.9864(8) 0.641(2) 0.0449(16) Uani 0.5671(9) 1 d D . P A 1
N2 N 0.7474(8) 1.0643(4) 0.6676(5) 0.0687(16) Uani 0.5671(9) 1 d D . P A 1
C17 C 0.6232(3) 0.8791(2) 0.7100(2) 0.0433(8) Uani 0.5671(9) 1 d DG . P A 1
C18 C 0.5568(2) 0.82006(18) 0.71271(17) 0.0417(8) Uani 0.5671(9) 1 d DG . P A 1
H18 H 0.520775 0.761310 0.665087 0.050 Uiso 0.5671(9) 1 calc R U P A 1
C19 C 0.5431(3) 0.8470(2) 0.7851(2) 0.0448(9) Uani 0.5671(9) 1 d DG . P A 1
C20 C 0.5958(5) 0.9329(3) 0.8548(3) 0.0692(12) Uani 0.5671(9) 1 d DG . P A 1
H20 H 0.586416 0.951307 0.904253 0.083 Uiso 0.5671(9) 1 calc R U P A 1
C21 C 0.6622(6) 0.9920(3) 0.8521(3) 0.0832(12) Uani 0.5671(9) 1 d DG . P A 1
C22 C 0.6759(5) 0.9651(3) 0.7797(3) 0.0624(10) Uani 0.5671(9) 1 d DG . P A 1
H22 H 0.721311 1.005410 0.777824 0.075 Uiso 0.5671(9) 1 calc R U P A 1
C23 C 0.7394(5) 1.0794(5) 0.9354(4) 0.090(2) Uani 0.5671(9) 1 d D . P A 1
C24 C 0.7325(7) 1.1581(4) 0.9135(4) 0.119(2) Uani 0.5671(9) 1 d D . P A 1
H24A H 0.780580 1.214680 0.961723 0.178 Uiso 0.5671(9) 1 calc R U P A 1
H24B H 0.671060 1.165626 0.901943 0.178 Uiso 0.5671(9) 1 calc R U P A 1
H24C H 0.741231 1.145279 0.862373 0.178 Uiso 0.5671(9) 1 calc R U P A 1
C25 C 0.8448(5) 1.0820(6) 0.9650(5) 0.136(3) Uani 0.5671(9) 1 d D . P A 1
H25A H 0.885462 1.145471 1.004457 0.204 Uiso 0.5671(9) 1 calc R U P A 1
H25B H 0.855510 1.058979 0.914635 0.204 Uiso 0.5671(9) 1 calc R U P A 1
H25C H 0.858315 1.043215 0.994172 0.204 Uiso 0.5671(9) 1 calc R U P A 1
C26 C 0.7243(15) 1.0930(15) 1.0132(10) 0.091(3) Uani 0.5671(9) 1 d D . P A 1
H26A H 0.766783 1.152470 1.061594 0.137 Uiso 0.5671(9) 1 calc R U P A 1
H26B H 0.736381 1.043488 1.028710 0.137 Uiso 0.5671(9) 1 calc R U P A 1
H26C H 0.659976 1.091916 0.999343 0.137 Uiso 0.5671(9) 1 calc R U P A 1
C27 C 0.4256(3) 0.6946(3) 0.7296(3) 0.0460(7) Uani 0.5671(9) 1 d D . P A 1
H27 H 0.438689 0.677535 0.682258 0.055 Uiso 0.5671(9) 1 calc R U P A 1
C28 C 0.4738(4) 0.7812(3) 0.7904(4) 0.0479(9) Uani 0.5671(9) 1 d D . P A 1
C29 C 0.460(4) 0.818(3) 0.866(2) 0.061(3) Uani 0.5671(9) 1 d D . P A 1
N3 N 0.4491(6) 0.8522(7) 0.9249(6) 0.086(2) Uani 0.5671(9) 1 d D . P A 1
C30 C 0.3553(3) 0.61955(18) 0.7215(2) 0.0445(9) Uani 0.5671(9) 1 d DG . P A 1
C31 C 0.3092(2) 0.5429(2) 0.64150(17) 0.0434(9) Uani 0.5671(9) 1 d DG . P A 1
H31 H 0.322456 0.541518 0.596346 0.052 Uiso 0.5671(9) 1 calc R U P A 1
C32 C 0.2438(2) 0.4682(2) 0.6276(2) 0.0418(8) Uani 0.5671(9) 1 d DG . P A 1
C33 C 0.2244(4) 0.4702(3) 0.6937(3) 0.0474(9) Uani 0.5671(9) 1 d DG . P A 1
H33 H 0.179732 0.419163 0.684178 0.057 Uiso 0.5671(9) 1 calc R U P A 1
C34 C 0.2705(6) 0.5469(4) 0.7736(3) 0.0501(8) Uani 0.5671(9) 1 d DG . P A 1
C35 C 0.3359(5) 0.6215(3) 0.7875(2) 0.0498(10) Uani 0.5671(9) 1 d DG . P A 1
H35 H 0.367369 0.673946 0.842160 0.060 Uiso 0.5671(9) 1 calc R U P A 1
C36 C 0.2454(14) 0.5522(13) 0.8463(9) 0.0670(9) Uani 0.5671(9) 1 d D . P A 1
C37 C 0.1948(19) 0.6280(15) 0.8674(17) 0.106(4) Uani 0.5671(9) 1 d D . P A 1
H37A H 0.177066 0.626824 0.911138 0.159 Uiso 0.5671(9) 1 calc R U P A 1
H37B H 0.139109 0.614584 0.815086 0.159 Uiso 0.5671(9) 1 calc R U P A 1
H37C H 0.237259 0.688993 0.888861 0.159 Uiso 0.5671(9) 1 calc R U P A 1
C38 C 0.328(2) 0.571(2) 0.929(2) 0.123(5) Uani 0.5671(9) 1 d D . P A 1
H38A H 0.373627 0.630278 0.950883 0.184 Uiso 0.5671(9) 1 calc R U P A 1
H38B H 0.357513 0.522002 0.916706 0.184 Uiso 0.5671(9) 1 calc R U P A 1
H38C H 0.308023 0.571072 0.971143 0.184 Uiso 0.5671(9) 1 calc R U P A 1
C39 C 0.1695(16) 0.4596(16) 0.812(2) 0.099(4) Uani 0.5671(9) 1 d D . P A 1
H39A H 0.165283 0.453670 0.860352 0.148 Uiso 0.5671(9) 1 calc R U P A 1
H39B H 0.186504 0.407859 0.781215 0.148 Uiso 0.5671(9) 1 calc R U P A 1
H39C H 0.109294 0.459264 0.772857 0.148 Uiso 0.5671(9) 1 calc R U P A 1
C40 C 0.2232(3) 0.3611(3) 0.4815(2) 0.0442(7) Uani 0.5671(9) 1 d D . P A 1
H40 H 0.279828 0.403415 0.497305 0.053 Uiso 0.5671(9) 1 calc R U P A 1
C41 C 0.1945(5) 0.3840(4) 0.5429(3) 0.0413(9) Uani 0.5671(9) 1 d D . P A 1
C42 C 0.1148(12) 0.3185(9) 0.5280(14) 0.039(2) Uani 0.5671(9) 1 d D . P A 1
N4 N 0.0474(6) 0.2782(5) 0.5213(4) 0.0633(15) Uani 0.5671(9) 1 d D . P A 1
C43 C 0.1838(2) 0.2845(2) 0.39622(16) 0.0391(8) Uani 0.5671(9) 1 d DG . P A 1
C44 C 0.21968(18) 0.29679(17) 0.34365(16) 0.0396(8) Uani 0.5671(9) 1 d DG . P A
1
H44 H 0.267548 0.351713 0.364889 0.047 Uiso 0.5671(9) 1 calc R U P A 1
C45 C 0.1855(2) 0.2288(2) 0.26002(16) 0.0409(8) Uani 0.5671(9) 1 d DG . P A 1
C46 C 0.1155(4) 0.1484(3) 0.2289(2) 0.0450(9) Uani 0.5671(9) 1 d DG . P A 1
H46 H 0.092180 0.101890 0.171782 0.054 Uiso 0.5671(9) 1 calc R U P A 1
C47 C 0.0796(4) 0.1361(3) 0.2815(3) 0.0454(8) Uani 0.5671(9) 1 d DG . P A 1
C48 C 0.1138(3) 0.2041(3) 0.3651(2) 0.0442(10) Uani 0.5671(9) 1 d DG . P A 1
H48 H 0.089228 0.195682 0.401076 0.053 Uiso 0.5671(9) 1 calc R U P A 1
C49 C -0.0082(7) 0.0532(6) 0.2419(6) 0.0521(13) Uani 0.5671(9) 1 d D . P A 1
C50 C -0.0442(5) 0.0413(5) 0.3026(4) 0.089(2) Uani 0.5671(9) 1 d D . P A 1
H50A H -0.094535 -0.017124 0.271707 0.133 Uiso 0.5671(9) 1 calc R U P A 1
H50B H -0.067710 0.092229 0.323373 0.133 Uiso 0.5671(9) 1 calc R U P A 1
H50C H 0.006461 0.041182 0.351442 0.133 Uiso 0.5671(9) 1 calc R U P A 1
C51 C 0.0206(15) -0.0326(13) 0.2042(9) 0.086(3) Uani 0.5671(9) 1 d D . P A 1
H51Q H -0.034970 -0.086731 0.166023 0.129 Uiso 0.5671(9) 1 calc R U P A 1
H51B H 0.062760 -0.042667 0.251112 0.129 Uiso 0.5671(9) 1 calc R U P A 1
H51C H 0.052022 -0.022604 0.171774 0.129 Uiso 0.5671(9) 1 calc R U P A 1
C52 C -0.0875(8) 0.0597(9) 0.1678(5) 0.087(2) Uani 0.5671(9) 1 d D . P A 1
H52A H -0.140396 0.003228 0.136246 0.131 Uiso 0.5671(9) 1 calc R U P A 1
H52B H -0.065007 0.067324 0.128680 0.131 Uiso 0.5671(9) 1 calc R U P A 1
H52C H -0.107183 0.112628 0.191759 0.131 Uiso 0.5671(9) 1 calc R U P A 1
C53 C 0.3092(3) 0.3018(3) 0.2352(3) 0.0441(7) Uani 0.5671(9) 1 d D . P A 1
H53 H 0.346523 0.327431 0.295596 0.053 Uiso 0.5671(9) 1 calc R U P A 1
C54 C 0.2247(4) 0.2451(5) 0.2046(4) 0.0467(11) Uani 0.5671(9) 1 d D . P A 1
C55 C 0.1565(5) 0.1988(5) 0.1137(4) 0.086(3) Uani 0.5671(9) 1 d D . P A 1
N5 N 0.1040(4) 0.1584(5) 0.0444(3) 0.147(3) Uani 0.5671(9) 1 d D . P A 1
C56 C 0.3536(2) 0.3308(2) 0.18983(19) 0.0443(8) Uani 0.5671(9) 1 d DG . P A 1
C57 C 0.4194(2) 0.41755(18) 0.23635(14) 0.0393(8) Uani 0.5671(9) 1 d DG . P A 1
H57 H 0.438718 0.451805 0.295915 0.047 Uiso 0.5671(9) 1 calc R U P A 1
C58 C 0.4570(2) 0.45420(19) 0.19573(19) 0.0438(8) Uani 0.5671(9) 1 d DG . P A 1
C59 C 0.4288(4) 0.4041(3) 0.1086(2) 0.0512(11) Uani 0.5671(9) 1 d DG . P A 1
H59 H 0.454520 0.429124 0.080810 0.061 Uiso 0.5671(9) 1 calc R U P A 1
C60 C 0.3630(5) 0.3173(3) 0.06205(17) 0.0536(8) Uani 0.5671(9) 1 d DG . P A 1
C61 C 0.3253(4) 0.2807(3) 0.10267(19) 0.0504(9) Uani 0.5671(9) 1 d DG . P A 1
H61 H 0.280340 0.221361 0.070876 0.061 Uiso 0.5671(9) 1 calc R U P A 1
C62 C 0.3262(8) 0.2561(7) -0.0362(5) 0.0726(12) Uani 0.5671(9) 1 d D . P A 1
C63 C 0.4033(10) 0.2897(13) -0.0541(15) 0.124(4) Uani 0.5671(9) 1 d D . P A 1
H63A H 0.382050 0.260887 -0.116141 0.186 Uiso 0.5671(9) 1 calc R U P A 1
H63B H 0.457732 0.273193 -0.025848 0.186 Uiso 0.5671(9) 1 calc R U P A 1
H63C H 0.419932 0.356711 -0.031831 0.186 Uiso 0.5671(9) 1 calc R U P A 1
C64 C 0.2304(5) 0.2630(6) -0.0839(4) 0.126(2) Uani 0.5671(9) 1 d D . P A 1
H64A H 0.201286 0.217059 -0.144208 0.190 Uiso 0.5671(9) 1 calc R U P A 1
H64B H 0.237005 0.324703 -0.080292 0.190 Uiso 0.5671(9) 1 calc R U P A 1
H64C H 0.191554 0.251687 -0.057680 0.190 Uiso 0.5671(9) 1 calc R U P A 1
C65 C 0.3137(5) 0.1527(6) -0.0675(7) 0.097(3) Uani 0.5671(9) 1 d D . P A 1
H65A H 0.286863 0.121907 -0.130205 0.146 Uiso 0.5671(9) 1 calc R U P A 1
H65B H 0.272145 0.126301 -0.049981 0.146 Uiso 0.5671(9) 1 calc R U P A 1
H65C H 0.374305 0.143880 -0.042198 0.146 Uiso 0.5671(9) 1 calc R U P A 1
C1D C 0.5021(3) 0.5122(3) 0.2693(3) 0.0458(7) Uani 0.4329(9) 1 d D . P A 2
H1D H 0.521251 0.521612 0.326622 0.055 Uiso 0.4329(9) 1 calc R U P A 2
C2D C 0.5402(8) 0.5844(5) 0.2629(5) 0.0472(10) Uani 0.4329(9) 1 d D . P A 2
C3D C 0.5556(6) 0.5774(8) 0.1907(6) 0.0643(18) Uani 0.4329(9) 1 d D . P A 2
N1D N 0.5792(7) 0.5972(7) 0.1488(6) 0.141(3) Uani 0.4329(9) 1 d D . P A 2
C58D C 0.4365(3) 0.4217(3) 0.2043(3) 0.0438(8) Uani 0.4329(9) 1 d DG . P A 2
C57D C 0.3828(3) 0.3767(3) 0.2291(2) 0.0393(8) Uani 0.4329(9) 1 d DG . P A 2
H57D H 0.393540 0.402931 0.286967 0.047 Uiso 0.4329(9) 1 calc R U P A 2
C56D C 0.3136(3) 0.2933(3) 0.1691(3) 0.0443(8) Uani 0.4329(9) 1 d DG . P A 2
C61D C 0.2980(5) 0.2549(4) 0.0843(3) 0.0504(9) Uani 0.4329(9) 1 d DG . P A 2
H61D H 0.250623 0.197930 0.043311 0.061 Uiso 0.4329(9) 1 calc R U P A 2
C60D C 0.3516(6) 0.3000(5) 0.0596(2) 0.0536(8) Uani 0.4329(9) 1 d DG . P A 2
C59D C 0.4208(5) 0.3833(4) 0.1196(3) 0.0512(11) Uani 0.4329(9) 1 d DG . P A 2
H59D H 0.457461 0.414120 0.102715 0.061 Uiso 0.4329(9) 1 calc R U P A 2
C62D C 0.3385(10) 0.2637(9) -0.0342(7) 0.0726(12) Uani 0.4329(9) 1 d D . P A 2
C63D C 0.4284(13) 0.2615(18) -0.045(2) 0.124(4) Uani 0.4329(9) 1 d D . P A 2
H63D H 0.411330 0.219159 -0.104143 0.186 Uiso 0.4329(9) 1 calc R U P A 2
H63E H 0.467904 0.240491 -0.005821 0.186 Uiso 0.4329(9) 1 calc R U P A 2
H63F H 0.462295 0.323381 -0.030928 0.186 Uiso 0.4329(9) 1 calc R U P A 2
C64D C 0.2857(7) 0.3175(8) -0.0763(6) 0.126(2) Uani 0.4329(9) 1 d D . P A 2
H64D H 0.259578 0.283331 -0.138841 0.190 Uiso 0.4329(9) 1 calc R U P A 2
H64E H 0.328479 0.377918 -0.055979 0.190 Uiso 0.4329(9) 1 calc R U P A 2
H64F H 0.235396 0.325502 -0.061114 0.190 Uiso 0.4329(9) 1 calc R U P A 2
C65D C 0.2690(7) 0.1676(8) -0.0764(10) 0.097(3) Uani 0.4329(9) 1 d D . P A 2
H65D H 0.250246 0.137975 -0.138011 0.146 Uiso 0.4329(9) 1 calc R U P A 2
H65E H 0.214116 0.173029 -0.067909 0.146 Uiso 0.4329(9) 1 calc R U P A 2
H65F H 0.298034 0.130478 -0.050292 0.146 Uiso 0.4329(9) 1 calc R U P A 2
C53D C 0.2555(3) 0.2801(3) 0.2701(3) 0.0441(7) Uani 0.4329(9) 1 d D . P A 2
H53D H 0.306211 0.334516 0.311343 0.053 Uiso 0.4329(9) 1 calc R U P A 2
C54D C 0.2503(6) 0.2468(7) 0.1931(5) 0.0467(11) Uani 0.4329(9) 1 d D . P A 2
C55D C 0.1834(7) 0.1600(6) 0.1212(6) 0.086(3) Uani 0.4329(9) 1 d D . P A 2
N5D N 0.1363(6) 0.0882(7) 0.0663(4) 0.147(3) Uani 0.4329(9) 1 d D . P A 2
C45D C 0.1973(3) 0.2488(3) 0.3042(2) 0.0409(8) Uani 0.4329(9) 1 d DG . P A 2
C44D C 0.2143(2) 0.3100(2) 0.3858(2) 0.0396(8) Uani 0.4329(9) 1 d DG . P A 2
H44D H 0.262038 0.367465 0.416511 0.047 Uiso 0.4329(9) 1 calc R U P A 2
C43D C 0.1616(3) 0.2870(3) 0.4226(2) 0.0391(8) Uani 0.4329(9) 1 d DG . P A 2
C48D C 0.0918(4) 0.2029(4) 0.3776(4) 0.0442(10) Uani 0.4329(9) 1 d DG . P A 2
H48D H 0.055761 0.187208 0.402743 0.053 Uiso 0.4329(9) 1 calc R U P A 2
C47D C 0.0747(6) 0.1417(4) 0.2960(4) 0.0454(8) Uani 0.4329(9) 1 d DG . P A 2
C46D C 0.1274(5) 0.1647(4) 0.2592(3) 0.0450(9) Uani 0.4329(9) 1 d DG . P A 2
H46D H 0.115778 0.122889 0.203420 0.054 Uiso 0.4329(9) 1 calc R U P A 2
C49D C 0.0021(9) 0.0441(8) 0.2459(8) 0.0521(13) Uani 0.4329(9) 1 d D . P A 2
C50D C 0.0035(6) 0.0080(6) 0.3097(6) 0.089(2) Uani 0.4329(9) 1 d D . P A 2
H50D H -0.020092 0.044860 0.346657 0.133 Uiso 0.4329(9) 1 calc R U P A 2
H50E H 0.067382 0.012277 0.345020 0.133 Uiso 0.4329(9) 1 calc R U P A 2
H50F H -0.035807 -0.056380 0.278525 0.133 Uiso 0.4329(9) 1 calc R U P A 2
C51D C 0.012(2) -0.0337(18) 0.1769(13) 0.086(3) Uani 0.4329(9) 1 d D . P A 2
H51D H -0.026279 -0.093136 0.164181 0.129 Uiso 0.4329(9) 1 calc R U P A 2
H51E H 0.077316 -0.031977 0.197963 0.129 Uiso 0.4329(9) 1 calc R U P A 2
H51F H -0.008307 -0.025699 0.124630 0.129 Uiso 0.4329(9) 1 calc R U P A 2
C52D C -0.0832(11) 0.0678(13) 0.2031(7) 0.087(2) Uani 0.4329(9) 1 d D . P A 2
H52D H -0.128083 0.013643 0.149641 0.131 Uiso 0.4329(9) 1 calc R U P A 2
H52E H -0.065811 0.118083 0.190366 0.131 Uiso 0.4329(9) 1 calc R U P A 2
H52F H -0.111232 0.086936 0.241574 0.131 Uiso 0.4329(9) 1 calc R U P A 2
C40D C 0.2493(3) 0.4368(3) 0.5612(3) 0.0442(7) Uani 0.4329(9) 1 d D . P A 2
H40D H 0.285053 0.450626 0.535181 0.053 Uiso 0.4329(9) 1 calc R U P A 2
C41D C 0.1803(6) 0.3556(6) 0.5111(5) 0.0413(9) Uani 0.4329(9) 1 d D . P A 2
C42D C 0.1115(16) 0.3373(13) 0.5385(18) 0.039(2) Uani 0.4329(9) 1 d D . P A 2
N4D N 0.0595(8) 0.3070(7) 0.5561(6) 0.0633(15) Uani 0.4329(9) 1 d D . P A 2
C32D C 0.2787(3) 0.5070(3) 0.6482(3) 0.0418(8) Uani 0.4329(9) 1 d DG . P A 2
C31D C 0.3427(3) 0.5899(3) 0.6748(2) 0.0434(9) Uani 0.4329(9) 1 d DG . P A 2
H31D H 0.363742 0.598256 0.636802 0.052 Uiso 0.4329(9) 1 calc R U P A 2
C30D C 0.3758(4) 0.6604(3) 0.7571(3) 0.0445(9) Uani 0.4329(9) 1 d DG . P A 2
C35D C 0.3450(7) 0.6482(4) 0.8128(3) 0.0498(10) Uani 0.4329(9) 1 d DG . P A 2
H35D H 0.367621 0.696391 0.869020 0.060 Uiso 0.4329(9) 1 calc R U P A 2
C34D C 0.2810(8) 0.5653(6) 0.7861(5) 0.0501(8) Uani 0.4329(9) 1 d DG . P A 2
C33D C 0.2479(6) 0.4947(4) 0.7038(4) 0.0474(9) Uani 0.4329(9) 1 d DG . P A 2
H33D H 0.204165 0.438099 0.685597 0.057 Uiso 0.4329(9) 1 calc R U P A 2
C36D C 0.2473(18) 0.5501(17) 0.8482(12) 0.0670(9) Uani 0.4329(9) 1 d D . P A 2
C37D C 0.182(3) 0.607(2) 0.849(2) 0.106(4) Uani 0.4329(9) 1 d D . P A 2
H37D H 0.145180 0.598722 0.790476 0.159 Uiso 0.4329(9) 1 d R U P A 2
H37E H 0.217991 0.671744 0.887012 0.159 Uiso 0.4329(9) 1 d R U P A 2
H37F H 0.140205 0.586594 0.869190 0.159 Uiso 0.4329(9) 1 d R U P A 2
C38D C 0.328(3) 0.595(3) 0.932(3) 0.123(5) Uani 0.4329(9) 1 d D . P A 2
H38D H 0.308543 0.588141 0.973484 0.184 Uiso 0.4329(9) 1 d R U P A 2
H38E H 0.351059 0.661060 0.949165 0.184 Uiso 0.4329(9) 1 d R U P A 2
H38F H 0.376507 0.567187 0.931405 0.184 Uiso 0.4329(9) 1 d R U P A 2
C39D C 0.193(2) 0.457(2) 0.823(3) 0.099(4) Uani 0.4329(9) 1 d D . P A 2
H39D H 0.234043 0.418950 0.830386 0.148 Uiso 0.4329(9) 1 d R U P A 2
H39E H 0.146275 0.429430 0.762619 0.148 Uiso 0.4329(9) 1 d R U P A 2
H39F H 0.161859 0.459872 0.858739 0.148 Uiso 0.4329(9) 1 d R U P A 2
C27D C 0.4888(3) 0.7643(4) 0.7409(3) 0.0460(7) Uani 0.4329(9) 1 d D . P A 2
H27D H 0.467319 0.712928 0.686709 0.055 Uiso 0.4329(9) 1 calc R U P A 2
C28D C 0.4491(6) 0.7501(5) 0.7876(5) 0.0479(9) Uani 0.4329(9) 1 d D . P A 2
C29D C 0.470(5) 0.822(4) 0.871(3) 0.061(3) Uani 0.4329(9) 1 d D . P A 2
N3D N 0.4869(9) 0.8729(10) 0.9381(8) 0.086(2) Uani 0.4329(9) 1 d D . P A 2
C19D C 0.5588(4) 0.8436(3) 0.7569(3) 0.0448(9) Uani 0.4329(9) 1 d DG . P A 2
C18D C 0.5789(3) 0.8343(3) 0.6897(2) 0.0417(8) Uani 0.4329(9) 1 d DG . P A 2
H18D H 0.546848 0.779659 0.636741 0.050 Uiso 0.4329(9) 1 calc R U P A 2
C17D C 0.6460(4) 0.9048(3) 0.6999(3) 0.0433(8) Uani 0.4329(9) 1 d DG . P A 2
C22D C 0.6929(7) 0.9847(4) 0.7773(5) 0.0624(10) Uani 0.4329(9) 1 d DG . P A 2
H22D H 0.738760 1.032918 0.784258 0.075 Uiso 0.4329(9) 1 calc R U P A 2
C21D C 0.6728(9) 0.9941(5) 0.8445(5) 0.0832(12) Uani 0.4329(9) 1 d DG . P A 2
C20D C 0.6058(7) 0.9235(5) 0.8343(4) 0.0692(12) Uani 0.4329(9) 1 d DG . P A 2
H20D H 0.592034 0.929942 0.880255 0.083 Uiso 0.4329(9) 1 calc R U P A 2
C23D C 0.6970(6) 1.0928(6) 0.9188(6) 0.090(2) Uani 0.4329(9) 1 d D . P A 2
C24D C 0.6251(7) 1.1428(5) 0.9125(5) 0.119(2) Uani 0.4329(9) 1 d D . P A 2
H24D H 0.654654 1.206689 0.957433 0.178 Uiso 0.4329(9) 1 calc R U P A 2
H24E H 0.575802 1.112234 0.920102 0.178 Uiso 0.4329(9) 1 calc R U P A 2
H24F H 0.598451 1.141826 0.856070 0.178 Uiso 0.4329(9) 1 calc R U P A 2
C25D C 0.7889(7) 1.1467(9) 0.9267(7) 0.136(3) Uani 0.4329(9) 1 d D . P A 2
H25D H 0.811764 1.209768 0.972509 0.204 Uiso 0.4329(9) 1 calc R U P A 2
H25E H 0.776588 1.148008 0.872235 0.204 Uiso 0.4329(9) 1 calc R U P A 2
H25F H 0.835905 1.115878 0.940428 0.204 Uiso 0.4329(9) 1 calc R U P A 2
C26D C 0.727(2) 1.077(2) 1.0001(13) 0.091(3) Uani 0.4329(9) 1 d D . P A 2
H26D H 0.765262 1.135686 1.051456 0.137 Uiso 0.4329(9) 1 calc R U P A 2
H26E H 0.763923 1.034139 0.997000 0.137 Uiso 0.4329(9) 1 calc R U P A 2
H26F H 0.672178 1.050810 1.003073 0.137 Uiso 0.4329(9) 1 calc R U P A 2
C14D C 0.6478(3) 0.8126(3) 0.5605(3) 0.0407(7) Uani 0.4329(9) 1 d D . P A 2
H14D H 0.618848 0.761096 0.563829 0.049 Uiso 0.4329(9) 1 calc R U P A 2
C15D C 0.6692(7) 0.8932(5) 0.6272(5) 0.0397(9) Uani 0.4329(9) 1 d D . P A 2
C16D C 0.715(5) 0.9778(12) 0.632(3) 0.0449(16) Uani 0.4329(9) 1 d D . P A 2
N2D N 0.7502(11) 1.0458(6) 0.6376(7) 0.0687(16) Uani 0.4329(9) 1 d D . P A 2
C6D C 0.6604(3) 0.7880(3) 0.4827(2) 0.0373(8) Uani 0.4329(9) 1 d DG . P A 2
C5D C 0.6012(3) 0.7035(2) 0.4138(2) 0.0420(8) Uani 0.4329(9) 1 d DG . P A 2
H5D H 0.558054 0.665019 0.419442 0.050 Uiso 0.4329(9) 1 calc R U P A 2
C4D C 0.6051(3) 0.6754(3) 0.3365(2) 0.0415(8) Uani 0.4329(9) 1 d DG . P A 2
C9D C 0.6682(5) 0.7317(4) 0.3282(3) 0.0443(10) Uani 0.4329(9) 1 d DG . P A 2
H9D H 0.670886 0.712494 0.275386 0.053 Uiso 0.4329(9) 1 calc R U P A 2
C8D C 0.7275(5) 0.8162(4) 0.3971(4) 0.0390(8) Uani 0.4329(9) 1 d DG . P A 2
C7D C 0.7236(4) 0.8444(3) 0.4744(3) 0.0386(10) Uani 0.4329(9) 1 d DG . P A 2
H7D H 0.764035 0.902125 0.521543 0.046 Uiso 0.4329(9) 1 calc R U P A 2
C10D C 0.7978(16) 0.8778(15) 0.3858(14) 0.0442(15) Uani 0.4329(9) 1 d D . P A 2
C11D C 0.869(2) 0.9612(15) 0.4656(16) 0.068(3) Uani 0.4329(9) 1 d D . P A 2
H11D H 0.905334 0.998009 0.450394 0.103 Uiso 0.4329(9) 1 calc R U P A 2
H11E H 0.911071 0.941831 0.504815 0.103 Uiso 0.4329(9) 1 calc R U P A 2
H11F H 0.838311 0.998206 0.493820 0.103 Uiso 0.4329(9) 1 calc R U P A 2
C12D C 0.737(2) 0.907(3) 0.3229(18) 0.0681(16) Uani 0.4329(9) 1 d D . P A 2
H12D H 0.771111 0.927513 0.296585 0.102 Uiso 0.4329(9) 1 calc R U P A 2
H12E H 0.718464 0.958079 0.353233 0.102 Uiso 0.4329(9) 1 calc R U P A 2
H12F H 0.680995 0.855228 0.278103 0.102 Uiso 0.4329(9) 1 calc R U P A 2
C13D C 0.846(3) 0.818(3) 0.346(3) 0.078(2) Uani 0.4329(9) 1 d D . P A 2
H13D H 0.872992 0.846996 0.319584 0.117 Uiso 0.4329(9) 1 calc R U P A 2
H13E H 0.800735 0.757571 0.301918 0.117 Uiso 0.4329(9) 1 calc R U P A 2
H13F H 0.895147 0.810254 0.390347 0.117 Uiso 0.4329(9) 1 calc R U P A 2
N6 N 0.18770(13) 0.73346(14) 0.45881(14) 0.0553(5) Uani 1 1 d . . . . .
C66 C 0.11617(16) 0.75757(18) 0.39635(17) 0.0582(6) Uani 1 1 d . . . . .
H66A H 0.054734 0.733623 0.391735 0.070 Uiso 1 1 calc R U . . .
H66B H 0.132259 0.825441 0.421544 0.070 Uiso 1 1 calc R U . . .
C67 C 0.10681(18) 0.72238(19) 0.30767(17) 0.0665(7) Uani 1 1 d . . . . .
H67A H 0.088352 0.654324 0.280547 0.080 Uiso 1 1 calc R U . . .
H67B H 0.167671 0.745632 0.310957 0.080 Uiso 1 1 calc R U . . .
C68 C 0.03488(18) 0.75255(19) 0.25256(18) 0.0688(7) Uani 1 1 d . . . . .
H68A H -0.025877 0.728942 0.249296 0.083 Uiso 1 1 calc R U . . .
H68B H 0.053187 0.820602 0.280356 0.083 Uiso 1 1 calc R U . . .
C69 C 0.0244(3) 0.7190(3) 0.1632(2) 0.1016(11) Uani 1 1 d . . . . .
H69A H -0.019133 0.744018 0.131929 0.152 Uiso 1 1 calc R U . . .
H69B H 0.000453 0.651609 0.133415 0.152 Uiso 1 1 calc R U . . .
H69C H 0.084964 0.739452 0.166068 0.152 Uiso 1 1 calc R U . . .
C70 C 0.28533(16) 0.77560(18) 0.47396(18) 0.0606(7) Uani 1 1 d . . . . .
H70A H 0.328087 0.749494 0.505653 0.073 Uiso 1 1 calc R U . . .
H70B H 0.284524 0.756114 0.417449 0.073 Uiso 1 1 calc R U . . .
C71 C 0.32441(17) 0.87847(19) 0.5223(2) 0.0689(8) Uani 1 1 d . . . . .
H71A H 0.324978 0.899538 0.578839 0.083 Uiso 1 1 calc R U . . .
H71B H 0.284523 0.906010 0.489998 0.083 Uiso 1 1 calc R U . . .
C72 C 0.42305(18) 0.9104(2) 0.5354(2) 0.0805(9) Uani 1 1 d . . . . .
H72A H 0.460362 0.876365 0.560807 0.097 Uiso 1 1 calc R U . . .
H72B H 0.420996 0.895480 0.478849 0.097 Uiso 1 1 calc R U . . .
C73 C 0.4699(2) 1.0121(2) 0.5928(2) 0.0973(11) Uani 1 1 d . . . . .
H73A H 0.533635 1.028659 0.600930 0.146 Uiso 1 1 calc R U . . .
H73B H 0.471180 1.027573 0.648534 0.146 Uiso 1 1 calc R U . . .
H73C H 0.435412 1.046331 0.566205 0.146 Uiso 1 1 calc R U . . .
C74 C 0.18047(17) 0.77091(19) 0.54167(17) 0.0613(7) Uani 1 1 d . . . . .
H74A H 0.115364 0.745149 0.528319 0.074 Uiso 1 1 calc R U . . .
H74B H 0.194513 0.838465 0.564207 0.074 Uiso 1 1 calc R U . . .
C75 C 0.2436(2) 0.7509(2) 0.61214(19) 0.0788(8) Uani 1 1 d . . . . .
H75A H 0.227664 0.683475 0.591843 0.095 Uiso 1 1 calc R U . . .
H75B H 0.308928 0.774432 0.624896 0.095 Uiso 1 1 calc R U . . .
C76 C 0.2344(2) 0.7951(2) 0.69350(19) 0.0764(8) Uani 1 1 d D . . . .
H76C H 0.291773 0.804916 0.743709 0.092 Uiso 0.138(5) 1 calc R U P B 2
H76D H 0.225408 0.855689 0.701606 0.092 Uiso 0.138(5) 1 calc R U P B 2
H76A H 0.167977 0.787145 0.678308 0.092 Uiso 0.862(5) 1 calc R U P B 1
H76B H 0.257343 0.763853 0.729556 0.092 Uiso 0.862(5) 1 calc R U P B 1
C77 C 0.2883(3) 0.8958(3) 0.7437(3) 0.0939(14) Uani 0.862(5) 1 d D . P B 1
H77A H 0.282350 0.921930 0.796554 0.141 Uiso 0.862(5) 1 calc R U P B 1
H77B H 0.263699 0.927337 0.709085 0.141 Uiso 0.862(5) 1 calc R U P B 1
H77C H 0.353886 0.903850 0.758270 0.141 Uiso 0.862(5) 1 calc R U P B 1
C77D C 0.1579(12) 0.7375(15) 0.6872(15) 0.083(7) Uani 0.138(5) 1 d D . P B 2
H77D H 0.138801 0.773198 0.728927 0.124 Uiso 0.138(5) 1 calc R U P B 2
H77E H 0.175464 0.687387 0.699255 0.124 Uiso 0.138(5) 1 calc R U P B 2
H77F H 0.106282 0.711688 0.629132 0.124 Uiso 0.138(5) 1 calc R U P B 2
C78 C 0.17017(17) 0.63081(17) 0.42237(19) 0.0622(7) Uani 1 1 d . . . . .
H78A H 0.222244 0.618838 0.461338 0.075 Uiso 1 1 calc R U . . .
H78B H 0.171107 0.608806 0.366474 0.075 Uiso 1 1 calc R U . . .
C79 C 0.07980(18) 0.57407(19) 0.4089(2) 0.0713(8) Uani 1 1 d . . . . .
H79A H 0.026788 0.586133 0.371110 0.086 Uiso 1 1 calc R U . . .
H79B H 0.079219 0.592286 0.464790 0.086 Uiso 1 1 calc R U . . .
C80 C 0.0693(2) 0.4720(2) 0.3685(2) 0.0858(9) Uani 1 1 d . . . . .
H80A H 0.057040 0.451635 0.308171 0.103 Uiso 1 1 calc R U . . .
H80B H 0.128540 0.462608 0.399443 0.103 Uiso 1 1 calc R U . . .
C81 C -0.0076(3) 0.4136(3) 0.3703(3) 0.1196(14) Uani 1 1 d . . . . .
H81A H -0.010438 0.348936 0.344439 0.179 Uiso 1 1 calc R U . . .
H81B H -0.066856 0.420651 0.337863 0.179 Uiso 1 1 calc R U . . .
H81C H 0.004301 0.433082 0.429928 0.179 Uiso 1 1 calc R U . . .
P1 P 0.4125(4) 0.5838(4) 0.4804(4) 0.0412(5) Uani 0.738(6) 1 d D . P C 1
O1 O 0.5199(4) 0.6172(9) 0.5167(8) 0.0576(10) Uani 0.738(6) 1 d D . P C 1
H1O H 0.541018 0.574451 0.521369 0.086 Uiso 0.738(6) 1 d R U P C 1
O2 O 0.3844(7) 0.6477(6) 0.5390(5) 0.0537(11) Uani 0.738(6) 1 d D . P C 1
O3 O 0.3795(4) 0.4844(3) 0.4589(5) 0.0632(12) Uani 0.738(6) 1 d D . P C 1
C82 C 0.3708(6) 0.5961(5) 0.3826(3) 0.0546(12) Uani 0.738(6) 1 d D . P C 1
H82 H 0.402569 0.649588 0.383780 0.065 Uiso 0.738(6) 1 calc R U P C 1
C83 C 0.2995(5) 0.5358(4) 0.3106(3) 0.0734(17) Uani 0.738(6) 1 d D . P C 1
H83 H 0.272626 0.480694 0.310173 0.088 Uiso 0.738(6) 1 calc R U P C 1
C84 C 0.2556(4) 0.5427(4) 0.2298(2) 0.0949(18) Uani 0.738(6) 1 d DG . P C 1
C85 C 0.2914(3) 0.6150(4) 0.2176(3) 0.120(2) Uani 0.738(6) 1 d DG . P C 1
H85 H 0.346614 0.663052 0.262590 0.145 Uiso 0.738(6) 1 calc R U P C 1
C86 C 0.2464(4) 0.6171(5) 0.1396(4) 0.168(3) Uani 0.738(6) 1 d DG . P C 1
H86 H 0.270866 0.666597 0.131316 0.201 Uiso 0.738(6) 1 calc R U P C 1
C87 C 0.1656(5) 0.5469(6) 0.0738(3) 0.198(4) Uani 0.738(6) 1 d DG . P C 1
H87 H 0.134847 0.548325 0.020520 0.238 Uiso 0.738(6) 1 calc R U P C 1
C88 C 0.1298(4) 0.4745(5) 0.0860(2) 0.211(4) Uani 0.738(6) 1 d DG . P C 1
H88 H 0.074574 0.426506 0.040996 0.253 Uiso 0.738(6) 1 calc R U P C 1
C89 C 0.1748(4) 0.4724(4) 0.1640(3) 0.153(3) Uani 0.738(6) 1 d DG . P C 1
H89 H 0.150320 0.422959 0.172269 0.183 Uiso 0.738(6) 1 calc R U P C 1
P1D P 0.4231(12) 0.5819(12) 0.4844(10) 0.0412(5) Uani 0.262(6) 1 d D . P C 2
O1D O 0.5318(13) 0.617(3) 0.527(2) 0.0576(10) Uani 0.262(6) 1 d D . P C 2
H1OD H 0.551269 0.572985 0.509766 0.086 Uiso 0.262(6) 1 d R U P C 2
O2D O 0.389(2) 0.6328(18) 0.5439(15) 0.0537(11) Uani 0.262(6) 1 d D . P C 2
O3D O 0.3939(12) 0.4783(11) 0.4428(15) 0.0632(12) Uani 0.262(6) 1 d D . P C 2
C82D C 0.3867(18) 0.6166(16) 0.4004(10) 0.0546(12) Uani 0.262(6) 1 d D . P C 2
H82D H 0.413950 0.679369 0.416618 0.065 Uiso 0.262(6) 1 calc R U P C 2
C83D C 0.3282(15) 0.5663(14) 0.3212(10) 0.0734(17) Uani 0.262(6) 1 d D . P C 2
H83D H 0.303150 0.503489 0.306387 0.088 Uiso 0.262(6) 1 calc R U P C 2
C84D C 0.2931(11) 0.5897(10) 0.2492(7) 0.0949(18) Uani 0.262(6) 1 d DG . P C 2
C85D C 0.3275(10) 0.6775(10) 0.2597(7) 0.120(2) Uani 0.262(6) 1 d DG . P C 2
H85D H 0.373395 0.724247 0.314432 0.145 Uiso 0.262(6) 1 calc R U P C 2
C86D C 0.2946(13) 0.6969(13) 0.1901(10) 0.168(3) Uani 0.262(6) 1 d DG . P C 2
H86D H 0.318081 0.756930 0.197297 0.201 Uiso 0.262(6) 1 calc R U P C 2
C87D C 0.2274(15) 0.6285(15) 0.1100(8) 0.198(4) Uani 0.262(6) 1 d DG . P C 2
H87D H 0.204968 0.641815 0.062442 0.238 Uiso 0.262(6) 1 calc R U P C 2
C88D C 0.1931(15) 0.5408(14) 0.0995(7) 0.211(4) Uani 0.262(6) 1 d DG . P C 2
H88D H 0.147168 0.494015 0.044722 0.253 Uiso 0.262(6) 1 calc R U P C 2
C89D C 0.2259(13) 0.5213(10) 0.1691(8) 0.153(3) Uani 0.262(6) 1 d DG . P C 2
H89D H 0.202481 0.461330 0.161857 0.183 Uiso 0.262(6) 1 calc R U P C 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
C1 C2 1.342(6) . ?
C1 C4 1.462(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.452(8) . ?
C2 C58 1.496(5) . ?
C3 N1 1.124(6) . ?
C4 C5 1.3900 . ?
C4 C9 1.3900 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C7 1.3900 . ?
C6 C15 1.517(5) . ?
C7 C8 1.3900 . ?
C7 H7 0.9500 . ?
C8 C9 1.3900 . ?
C8 C10 1.560(8) . ?
C9 H9 0.9500 . ?
C10 C13 1.520(14) . ?
C10 C11 1.540(14) . ?
C10 C12 1.546(13) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.349(5) . ?
C14 C17 1.466(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.446(10) . ?
C16 N2 1.148(8) . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 C28 1.520(5) . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 C22 1.3900 . ?
C21 C23 1.582(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.500(9) . ?
C23 C26 1.523(11) . ?
C23 C25 1.587(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.338(6) . ?
C27 C30 1.493(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.455(11) . ?
C29 N3 1.139(11) . ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C31 C32 1.3900 . ?
C31 H31 0.9500 . ?
C32 C33 1.3900 . ?
C32 C41 1.495(5) . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C34 C36 1.553(8) . ?
C35 H35 0.9500 . ?
C36 C38 1.516(16) . ?
C36 C39 1.567(16) . ?
C36 C37 1.597(16) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.360(6) . ?
C40 C43 1.453(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.440(9) . ?
C42 N4 1.147(8) . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 C46 1.3900 . ?
C45 C54 1.500(5) . ?
C46 C47 1.3900 . ?
C46 H46 0.9500 . ?
C47 C48 1.3900 . ?
C47 C49 1.553(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.532(10) . ?
C49 C51 1.553(11) . ?
C49 C52 1.557(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51Q 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.335(6) . ?
C53 C56 1.474(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.462(7) . ?
C55 N5 1.119(6) . ?
C56 C57 1.3900 . ?
C56 C61 1.3900 . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C58 C59 1.3900 . ?
C59 C60 1.3900 . ?
C59 H59 0.9500 . ?
C60 C61 1.3900 . ?
C60 C62 1.563(8) . ?
C61 H61 0.9500 . ?
C62 C63 1.515(11) . ?
C62 C64 1.526(11) . ?
C62 C65 1.538(10) . ?
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 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C1D C2D 1.335(7) . ?
C1D C58D 1.456(5) . ?
C1D H1D 0.9500 . ?
C2D C3D 1.445(10) . ?
C2D C4D 1.497(7) . ?
C3D N1D 1.129(8) . ?
C58D C57D 1.3900 . ?
C58D C59D 1.3900 . ?
C57D C56D 1.3900 . ?
C57D H57D 0.9500 . ?
C56D C61D 1.3900 . ?
C56D C54D 1.506(7) . ?
C61D C60D 1.3900 . ?
C61D H61D 0.9500 . ?
C60D C59D 1.3900 . ?
C60D C62D 1.564(10) . ?
C59D H59D 0.9500 . ?
C62D C65D 1.532(13) . ?
C62D C64D 1.533(13) . ?
C62D C63D 1.562(13) . ?
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 H65D 0.9800 . ?
C65D H65E 0.9800 . ?
C65D H65F 0.9800 . ?
C53D C54D 1.317(7) . ?
C53D C45D 1.473(5) . ?
C53D H53D 0.9500 . ?
C54D C55D 1.458(9) . ?
C55D N5D 1.150(9) . ?
C45D C44D 1.3900 . ?
C45D C46D 1.3900 . ?
C44D C43D 1.3900 . ?
C44D H44D 0.9500 . ?
C43D C48D 1.3900 . ?
C43D C41D 1.517(7) . ?
C48D C47D 1.3900 . ?
C48D H48D 0.9500 . ?
C47D C46D 1.3900 . ?
C47D C49D 1.556(10) . ?
C46D H46D 0.9500 . ?
C49D C52D 1.506(13) . ?
C49D C50D 1.519(12) . ?
C49D C51D 1.536(13) . ?
C50D H50D 0.9800 . ?
C50D H50E 0.9800 . ?
C50D H50F 0.9800 . ?
C51D H51D 0.9800 . ?
C51D H51E 0.9800 . ?
C51D H51F 0.9800 . ?
C52D H52D 0.9800 . ?
C52D H52E 0.9800 . ?
C52D H52F 0.9800 . ?
C40D C41D 1.351(7) . ?
C40D C32D 1.459(6) . ?
C40D H40D 0.9500 . ?
C41D C42D 1.449(11) . ?
C42D N4D 1.145(10) . ?
C32D C31D 1.3900 . ?
C32D C33D 1.3900 . ?
C31D C30D 1.3900 . ?
C31D H31D 0.9500 . ?
C30D C35D 1.3900 . ?
C30D C28D 1.529(7) . ?
C35D C34D 1.3900 . ?
C35D H35D 0.9500 . ?
C34D C33D 1.3900 . ?
C34D C36D 1.553(10) . ?
C33D H33D 0.9500 . ?
C36D C38D 1.45(2) . ?
C36D C39D 1.47(2) . ?
C36D C37D 1.51(2) . ?
C37D H37D 0.9800 . ?
C37D H37E 0.9800 . ?
C37D H37F 0.9800 . ?
C38D H38D 0.9800 . ?
C38D H38E 0.9800 . ?
C38D H38F 0.9800 . ?
C39D H39D 0.9800 . ?
C39D H39E 0.9800 . ?
C39D H39F 0.9800 . ?
C27D C28D 1.342(7) . ?
C27D C19D 1.472(6) . ?
C27D H27D 0.9500 . ?
C28D C29D 1.450(13) . ?
C29D N3D 1.137(12) . ?
C19D C18D 1.3900 . ?
C19D C20D 1.3900 . ?
C18D C17D 1.3900 . ?
C18D H18D 0.9500 . ?
C17D C22D 1.3900 . ?
C17D C15D 1.514(7) . ?
C22D C21D 1.3900 . ?
C22D H22D 0.9500 . ?
C21D C20D 1.3900 . ?
C21D C23D 1.582(9) . ?
C20D H20D 0.9500 . ?
C23D C24D 1.513(11) . ?
C23D C26D 1.556(14) . ?
C23D C25D 1.568(11) . ?
C24D H24D 0.9800 . ?
C24D H24E 0.9800 . ?
C24D H24F 0.9800 . ?
C25D H25D 0.9800 . ?
C25D H25E 0.9800 . ?
C25D H25F 0.9800 . ?
C26D H26D 0.9800 . ?
C26D H26E 0.9800 . ?
C26D H26F 0.9800 . ?
C14D C15D 1.336(8) . ?
C14D C6D 1.478(5) . ?
C14D H14D 0.9500 . ?
C15D C16D 1.444(12) . ?
C16D N2D 1.138(11) . ?
C6D C5D 1.3900 . ?
C6D C7D 1.3900 . ?
C5D C4D 1.3900 . ?
C5D H5D 0.9500 . ?
C4D C9D 1.3900 . ?
C9D C8D 1.3900 . ?
C9D H9D 0.9500 . ?
C8D C7D 1.3900 . ?
C8D C10D 1.562(10) . ?
C7D H7D 0.9500 . ?
C10D C11D 1.501(18) . ?
C10D C13D 1.505(18) . ?
C10D C12D 1.513(18) . ?
C11D H11D 0.9800 . ?
C11D H11E 0.9800 . ?
C11D H11F 0.9800 . ?
C12D H12D 0.9800 . ?
C12D H12E 0.9800 . ?
C12D H12F 0.9800 . ?
C13D H13D 0.9800 . ?
C13D H13E 0.9800 . ?
C13D H13F 0.9800 . ?
N6 C78 1.509(3) . ?
N6 C74 1.516(3) . ?
N6 C66 1.527(3) . ?
N6 C70 1.529(3) . ?
C66 C67 1.495(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.521(3) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.501(4) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.499(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.526(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.505(4) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.521(4) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.517(4) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77D 1.405(15) . ?
C76 C77 1.501(5) . ?
C76 H76C 0.9900 . ?
C76 H76D 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77D H77D 0.9800 . ?
C77D H77E 0.9800 . ?
C77D H77F 0.9800 . ?
C78 C79 1.519(3) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.521(4) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.501(4) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
P1 O2 1.483(5) . ?
P1 O3 1.498(5) . ?
P1 O1 1.556(5) . ?
P1 C82 1.808(5) . ?
O1 H1O 0.8400 . ?
C82 C83 1.304(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.474(5) . ?
C83 H83 0.9500 . ?
C84 C85 1.3900 . ?
C84 C89 1.3900 . ?
C85 C86 1.3900 . ?
C85 H85 0.9500 . ?
C86 C87 1.3900 . ?
C86 H86 0.9500 . ?
C87 C88 1.3900 . ?
C87 H87 0.9500 . ?
C88 C89 1.3900 . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
P1D O2D 1.474(14) . ?
P1D O3D 1.507(13) . ?
P1D O1D 1.567(13) . ?
P1D C82D 1.795(14) . ?
O1D H1OD 0.8400 . ?
C82D C83D 1.281(14) . ?
C82D H82D 0.9500 . ?
C83D C84D 1.475(12) . ?
C83D H83D 0.9500 . ?
C84D C85D 1.3900 . ?
C84D C89D 1.3900 . ?
C85D C86D 1.3900 . ?
C85D H85D 0.9500 . ?
C86D C87D 1.3900 . ?
C86D H86D 0.9500 . ?
C87D C88D 1.3900 . ?
C87D H87D 0.9500 . ?
C88D C89D 1.3900 . ?
C88D H88D 0.9500 . ?
C89D H89D 0.9500 . ?

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
C2 C1 C4 131.4(4) . . ?
C2 C1 H1 114.3 . . ?
C4 C1 H1 114.3 . . ?
C1 C2 C3 122.8(5) . . ?
C1 C2 C58 126.6(4) . . ?
C3 C2 C58 107.1(5) . . ?
N1 C3 C2 165.0(9) . . ?
C5 C4 C9 120.0 . . ?
C5 C4 C1 115.6(2) . . ?
C9 C4 C1 124.4(2) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 C15 120.0(3) . . ?
C7 C6 C15 120.0(3) . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 C10 118.2(6) . . ?
C7 C8 C10 121.7(7) . . ?
C8 C9 C4 120.0 . . ?
C8 C9 H9 120.0 . . ?
C4 C9 H9 120.0 . . ?
C13 C10 C11 107.9(12) . . ?
C13 C10 C12 109.4(13) . . ?
C11 C10 C12 106.5(11) . . ?
C13 C10 C8 113(2) . . ?
C11 C10 C8 109.8(13) . . ?
C12 C10 C8 109.6(17) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C17 131.8(4) . . ?
C15 C14 H14 114.1 . . ?
C17 C14 H14 114.1 . . ?
C14 C15 C16 122.2(11) . . ?
C14 C15 C6 122.7(4) . . ?
C16 C15 C6 115.1(10) . . ?
N2 C16 C15 175(2) . . ?
C18 C17 C22 120.0 . . ?
C18 C17 C14 116.3(3) . . ?
C22 C17 C14 123.7(3) . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 C28 120.4(3) . . ?
C20 C19 C28 119.5(3) . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 C23 122.1(4) . . ?
C22 C21 C23 116.4(4) . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C24 C23 C26 112.7(10) . . ?
C24 C23 C21 104.9(6) . . ?
C26 C23 C21 111.2(10) . . ?
C24 C23 C25 105.2(6) . . ?
C26 C23 C25 105.0(9) . . ?
C21 C23 C25 117.9(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C30 132.8(4) . . ?
C28 C27 H27 113.6 . . ?
C30 C27 H27 113.6 . . ?
C27 C28 C29 120.0(13) . . ?
C27 C28 C19 123.8(4) . . ?
C29 C28 C19 116.1(13) . . ?
N3 C29 C28 175(6) . . ?
C31 C30 C35 120.0 . . ?
C31 C30 C27 115.4(3) . . ?
C35 C30 C27 124.6(3) . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 C41 118.7(3) . . ?
C31 C32 C41 121.3(3) . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 C36 119.5(7) . . ?
C33 C34 C36 120.4(7) . . ?
C34 C35 C30 120.0 . . ?
C34 C35 H35 120.0 . . ?
C30 C35 H35 120.0 . . ?
C38 C36 C34 113(2) . . ?
C38 C36 C39 110.5(14) . . ?
C34 C36 C39 108.0(18) . . ?
C38 C36 C37 109.1(14) . . ?
C34 C36 C37 112.0(16) . . ?
C39 C36 C37 103.6(13) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C43 132.3(4) . . ?
C41 C40 H40 113.8 . . ?
C43 C40 H40 113.8 . . ?
C40 C41 C42 117.4(7) . . ?
C40 C41 C32 124.9(4) . . ?
C42 C41 C32 117.5(7) . . ?
N4 C42 C41 169.4(14) . . ?
C44 C43 C48 120.0 . . ?
C44 C43 C40 115.0(2) . . ?
C48 C43 C40 124.9(2) . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 C54 118.6(3) . . ?
C46 C45 C54 121.4(3) . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 C49 119.2(4) . . ?
C48 C47 C49 120.2(4) . . ?
C47 C48 C43 120.0 . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
C50 C49 C47 117.4(7) . . ?
C50 C49 C51 108.1(8) . . ?
C47 C49 C51 104.4(12) . . ?
C50 C49 C52 109.0(7) . . ?
C47 C49 C52 108.3(8) . . ?
C51 C49 C52 109.5(9) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51Q 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51Q C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51Q C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C56 129.9(4) . . ?
C54 C53 H53 115.0 . . ?
C56 C53 H53 115.0 . . ?
C53 C54 C55 123.6(5) . . ?
C53 C54 C45 123.9(4) . . ?
C55 C54 C45 112.3(5) . . ?
N5 C55 C54 175.8(9) . . ?
C57 C56 C61 120.0 . . ?
C57 C56 C53 116.4(2) . . ?
C61 C56 C53 123.2(2) . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C59 120.0 . . ?
C57 C58 C2 120.0(3) . . ?
C59 C58 C2 119.8(3) . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 C62 116.2(4) . . ?
C59 C60 C62 123.8(4) . . ?
C60 C61 C56 120.0 . . ?
C60 C61 H61 120.0 . . ?
C56 C61 H61 120.0 . . ?
C63 C62 C64 118.2(9) . . ?
C63 C62 C65 103.3(9) . . ?
C64 C62 C65 105.9(7) . . ?
C63 C62 C60 104.2(12) . . ?
C64 C62 C60 108.1(7) . . ?
C65 C62 C60 117.8(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 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C2D C1D C58D 131.7(5) . . ?
C2D C1D H1D 114.1 . . ?
C58D C1D H1D 114.1 . . ?
C1D C2D C3D 123.9(7) . . ?
C1D C2D C4D 125.7(6) . . ?
C3D C2D C4D 106.4(6) . . ?
N1D C3D C2D 160.8(12) . . ?
C57D C58D C59D 120.0 . . ?
C57D C58D C1D 116.5(3) . . ?
C59D C58D C1D 123.3(3) . . ?
C58D C57D C56D 120.0 . . ?
C58D C57D H57D 120.0 . . ?
C56D C57D H57D 120.0 . . ?
C61D C56D C57D 120.0 . . ?
C61D C56D C54D 119.1(4) . . ?
C57D C56D C54D 120.8(4) . . ?
C56D C61D C60D 120.0 . . ?
C56D C61D H61D 120.0 . . ?
C60D C61D H61D 120.0 . . ?
C61D C60D C59D 120.0 . . ?
C61D C60D C62D 124.1(6) . . ?
C59D C60D C62D 115.9(6) . . ?
C60D C59D C58D 120.0 . . ?
C60D C59D H59D 120.0 . . ?
C58D C59D H59D 120.0 . . ?
C65D C62D C64D 105.6(10) . . ?
C65D C62D C63D 112.9(12) . . ?
C64D C62D C63D 111.7(10) . . ?
C65D C62D C60D 100.5(10) . . ?
C64D C62D C60D 108.9(9) . . ?
C63D C62D C60D 116.3(16) . . ?
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 . . ?
C62D C65D H65D 109.5 . . ?
C62D C65D H65E 109.5 . . ?
H65D C65D H65E 109.5 . . ?
C62D C65D H65F 109.5 . . ?
H65D C65D H65F 109.5 . . ?
H65E C65D H65F 109.5 . . ?
C54D C53D C45D 132.0(5) . . ?
C54D C53D H53D 114.0 . . ?
C45D C53D H53D 114.0 . . ?
C53D C54D C55D 124.0(7) . . ?
C53D C54D C56D 124.0(6) . . ?
C55D C54D C56D 111.9(7) . . ?
N5D C55D C54D 174.2(12) . . ?
C44D C45D C46D 120.0 . . ?
C44D C45D C53D 116.0(3) . . ?
C46D C45D C53D 124.0(3) . . ?
C43D C44D C45D 120.0 . . ?
C43D C44D H44D 120.0 . . ?
C45D C44D H44D 120.0 . . ?
C44D C43D C48D 120.0 . . ?
C44D C43D C41D 119.1(4) . . ?
C48D C43D C41D 120.9(4) . . ?
C43D C48D C47D 120.0 . . ?
C43D C48D H48D 120.0 . . ?
C47D C48D H48D 120.0 . . ?
C46D C47D C48D 120.0 . . ?
C46D C47D C49D 118.1(6) . . ?
C48D C47D C49D 121.8(6) . . ?
C47D C46D C45D 120.0 . . ?
C47D C46D H46D 120.0 . . ?
C45D C46D H46D 120.0 . . ?
C52D C49D C50D 117.2(11) . . ?
C52D C49D C51D 108.9(13) . . ?
C50D C49D C51D 104.2(10) . . ?
C52D C49D C47D 99.0(11) . . ?
C50D C49D C47D 108.6(9) . . ?
C51D C49D C47D 119.8(16) . . ?
C49D C50D H50D 109.5 . . ?
C49D C50D H50E 109.5 . . ?
H50D C50D H50E 109.5 . . ?
C49D C50D H50F 109.5 . . ?
H50D C50D H50F 109.5 . . ?
H50E C50D H50F 109.5 . . ?
C49D C51D H51D 109.5 . . ?
C49D C51D H51E 109.5 . . ?
H51D C51D H51E 109.5 . . ?
C49D C51D H51F 109.5 . . ?
H51D C51D H51F 109.5 . . ?
H51E C51D H51F 109.5 . . ?
C49D C52D H52D 109.5 . . ?
C49D C52D H52E 109.5 . . ?
H52D C52D H52E 109.5 . . ?
C49D C52D H52F 109.5 . . ?
H52D C52D H52F 109.5 . . ?
H52E C52D H52F 109.5 . . ?
C41D C40D C32D 131.5(5) . . ?
C41D C40D H40D 114.2 . . ?
C32D C40D H40D 114.2 . . ?
C40D C41D C42D 117.7(10) . . ?
C40D C41D C43D 125.1(6) . . ?
C42D C41D C43D 116.6(10) . . ?
N4D C42D C41D 167(2) . . ?
C31D C32D C33D 120.0 . . ?
C31D C32D C40D 115.8(3) . . ?
C33D C32D C40D 124.1(3) . . ?
C30D C31D C32D 120.0 . . ?
C30D C31D H31D 120.0 . . ?
C32D C31D H31D 120.0 . . ?
C31D C30D C35D 120.0 . . ?
C31D C30D C28D 119.9(4) . . ?
C35D C30D C28D 120.0(4) . . ?
C34D C35D C30D 120.0 . . ?
C34D C35D H35D 120.0 . . ?
C30D C35D H35D 120.0 . . ?
C35D C34D C33D 120.0 . . ?
C35D C34D C36D 120.5(9) . . ?
C33D C34D C36D 119.5(9) . . ?
C34D C33D C32D 120.0 . . ?
C34D C33D H33D 120.0 . . ?
C32D C33D H33D 120.0 . . ?
C38D C36D C39D 116(2) . . ?
C38D C36D C37D 107.4(19) . . ?
C39D C36D C37D 105.9(17) . . ?
C38D C36D C34D 106(3) . . ?
C39D C36D C34D 119(3) . . ?
C37D C36D C34D 102(2) . . ?
C36D C37D H37D 109.6 . . ?
C36D C37D H37E 109.3 . . ?
H37D C37D H37E 109.5 . . ?
C36D C37D H37F 109.6 . . ?
H37D C37D H37F 109.5 . . ?
H37E C37D H37F 109.5 . . ?
C36D C38D H38D 108.3 . . ?
C36D C38D H38E 110.2 . . ?
H38D C38D H38E 109.5 . . ?
C36D C38D H38F 109.9 . . ?
H38D C38D H38F 109.5 . . ?
H38E C38D H38F 109.5 . . ?
C36D C39D H39D 109.9 . . ?
C36D C39D H39E 108.9 . . ?
H39D C39D H39E 109.5 . . ?
C36D C39D H39F 109.6 . . ?
H39D C39D H39F 109.5 . . ?
H39E C39D H39F 109.5 . . ?
C28D C27D C19D 132.9(5) . . ?
C28D C27D H27D 113.5 . . ?
C19D C27D H27D 113.5 . . ?
C27D C28D C29D 121.7(18) . . ?
C27D C28D C30D 123.8(6) . . ?
C29D C28D C30D 114.4(18) . . ?
N3D C29D C28D 175(8) . . ?
C18D C19D C20D 120.0 . . ?
C18D C19D C27D 116.1(4) . . ?
C20D C19D C27D 123.9(4) . . ?
C19D C18D C17D 120.0 . . ?
C19D C18D H18D 120.0 . . ?
C17D C18D H18D 120.0 . . ?
C22D C17D C18D 120.0 . . ?
C22D C17D C15D 120.3(4) . . ?
C18D C17D C15D 119.7(4) . . ?
C17D C22D C21D 120.0 . . ?
C17D C22D H22D 120.0 . . ?
C21D C22D H22D 120.0 . . ?
C20D C21D C22D 120.0 . . ?
C20D C21D C23D 116.2(6) . . ?
C22D C21D C23D 120.4(6) . . ?
C21D C20D C19D 120.0 . . ?
C21D C20D H20D 120.0 . . ?
C19D C20D H20D 120.0 . . ?
C24D C23D C26D 110.9(11) . . ?
C24D C23D C25D 113.9(9) . . ?
C26D C23D C25D 105.4(12) . . ?
C24D C23D C21D 120.1(9) . . ?
C26D C23D C21D 103.2(13) . . ?
C25D C23D C21D 101.9(8) . . ?
C23D C24D H24D 109.5 . . ?
C23D C24D H24E 109.5 . . ?
H24D C24D H24E 109.5 . . ?
C23D C24D H24F 109.5 . . ?
H24D C24D H24F 109.5 . . ?
H24E C24D H24F 109.5 . . ?
C23D C25D H25D 109.5 . . ?
C23D C25D H25E 109.5 . . ?
H25D C25D H25E 109.5 . . ?
C23D C25D H25F 109.5 . . ?
H25D C25D H25F 109.5 . . ?
H25E C25D H25F 109.5 . . ?
C23D C26D H26D 109.5 . . ?
C23D C26D H26E 109.5 . . ?
H26D C26D H26E 109.5 . . ?
C23D C26D H26F 109.5 . . ?
H26D C26D H26F 109.5 . . ?
H26E C26D H26F 109.5 . . ?
C15D C14D C6D 132.5(5) . . ?
C15D C14D H14D 113.7 . . ?
C6D C14D H14D 113.7 . . ?
C14D C15D C16D 120.2(14) . . ?
C14D C15D C17D 124.7(6) . . ?
C16D C15D C17D 115.0(15) . . ?
N2D C16D C15D 178(3) . . ?
C5D C6D C7D 120.0 . . ?
C5D C6D C14D 115.4(3) . . ?
C7D C6D C14D 124.5(3) . . ?
C4D C5D C6D 120.0 . . ?
C4D C5D H5D 120.0 . . ?
C6D C5D H5D 120.0 . . ?
C5D C4D C9D 120.0 . . ?
C5D C4D C2D 119.1(4) . . ?
C9D C4D C2D 120.9(4) . . ?
C8D C9D C4D 120.0 . . ?
C8D C9D H9D 120.0 . . ?
C4D C9D H9D 120.0 . . ?
C9D C8D C7D 120.0 . . ?
C9D C8D C10D 118.7(8) . . ?
C7D C8D C10D 121.3(8) . . ?
C8D C7D C6D 120.0 . . ?
C8D C7D H7D 120.0 . . ?
C6D C7D H7D 120.0 . . ?
C11D C10D C13D 109.3(15) . . ?
C11D C10D C12D 109.7(15) . . ?
C13D C10D C12D 109.8(17) . . ?
C11D C10D C8D 116.3(18) . . ?
C13D C10D C8D 108(3) . . ?
C12D C10D C8D 104(2) . . ?
C10D C11D H11D 109.5 . . ?
C10D C11D H11E 109.5 . . ?
H11D C11D H11E 109.5 . . ?
C10D C11D H11F 109.5 . . ?
H11D C11D H11F 109.5 . . ?
H11E C11D H11F 109.5 . . ?
C10D C12D H12D 109.5 . . ?
C10D C12D H12E 109.5 . . ?
H12D C12D H12E 109.5 . . ?
C10D C12D H12F 109.5 . . ?
H12D C12D H12F 109.5 . . ?
H12E C12D H12F 109.5 . . ?
C10D C13D H13D 109.5 . . ?
C10D C13D H13E 109.5 . . ?
H13D C13D H13E 109.5 . . ?
C10D C13D H13F 109.5 . . ?
H13D C13D H13F 109.5 . . ?
H13E C13D H13F 109.5 . . ?
C78 N6 C74 111.11(19) . . ?
C78 N6 C66 111.00(19) . . ?
C74 N6 C66 107.11(17) . . ?
C78 N6 C70 106.31(18) . . ?
C74 N6 C70 111.02(19) . . ?
C66 N6 C70 110.34(18) . . ?
C67 C66 N6 116.6(2) . . ?
C67 C66 H66A 108.1 . . ?
N6 C66 H66A 108.1 . . ?
C67 C66 H66B 108.1 . . ?
N6 C66 H66B 108.1 . . ?
H66A C66 H66B 107.3 . . ?
C66 C67 C68 111.4(2) . . ?
C66 C67 H67A 109.3 . . ?
C68 C67 H67A 109.3 . . ?
C66 C67 H67B 109.3 . . ?
C68 C67 H67B 109.3 . . ?
H67A C67 H67B 108.0 . . ?
C69 C68 C67 112.8(3) . . ?
C69 C68 H68A 109.0 . . ?
C67 C68 H68A 109.0 . . ?
C69 C68 H68B 109.0 . . ?
C67 C68 H68B 109.0 . . ?
H68A C68 H68B 107.8 . . ?
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 . . ?
C71 C70 N6 116.3(2) . . ?
C71 C70 H70A 108.2 . . ?
N6 C70 H70A 108.2 . . ?
C71 C70 H70B 108.2 . . ?
N6 C70 H70B 108.2 . . ?
H70A C70 H70B 107.4 . . ?
C70 C71 C72 110.5(2) . . ?
C70 C71 H71A 109.6 . . ?
C72 C71 H71A 109.6 . . ?
C70 C71 H71B 109.6 . . ?
C72 C71 H71B 109.6 . . ?
H71A C71 H71B 108.1 . . ?
C73 C72 C71 112.7(3) . . ?
C73 C72 H72A 109.1 . . ?
C71 C72 H72A 109.1 . . ?
C73 C72 H72B 109.1 . . ?
C71 C72 H72B 109.1 . . ?
H72A C72 H72B 107.8 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N6 C74 C75 115.8(2) . . ?
N6 C74 H74A 108.3 . . ?
C75 C74 H74A 108.3 . . ?
N6 C74 H74B 108.3 . . ?
C75 C74 H74B 108.3 . . ?
H74A C74 H74B 107.4 . . ?
C76 C75 C74 111.6(2) . . ?
C76 C75 H75A 109.3 . . ?
C74 C75 H75A 109.3 . . ?
C76 C75 H75B 109.3 . . ?
C74 C75 H75B 109.3 . . ?
H75A C75 H75B 108.0 . . ?
C77D C76 C75 109.4(10) . . ?
C77 C76 C75 111.4(3) . . ?
C77D C76 H76C 109.8 . . ?
C75 C76 H76C 109.8 . . ?
C77D C76 H76D 109.8 . . ?
C75 C76 H76D 109.8 . . ?
H76C C76 H76D 108.2 . . ?
C77 C76 H76A 109.3 . . ?
C75 C76 H76A 109.3 . . ?
C77 C76 H76B 109.3 . . ?
C75 C76 H76B 109.3 . . ?
H76A C76 H76B 108.0 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C77D H77D 109.5 . . ?
C76 C77D H77E 109.5 . . ?
H77D C77D H77E 109.5 . . ?
C76 C77D H77F 109.5 . . ?
H77D C77D H77F 109.5 . . ?
H77E C77D H77F 109.5 . . ?
N6 C78 C79 116.1(2) . . ?
N6 C78 H78A 108.3 . . ?
C79 C78 H78A 108.3 . . ?
N6 C78 H78B 108.3 . . ?
C79 C78 H78B 108.3 . . ?
H78A C78 H78B 107.4 . . ?
C78 C79 C80 110.4(2) . . ?
C78 C79 H79A 109.6 . . ?
C80 C79 H79A 109.6 . . ?
C78 C79 H79B 109.6 . . ?
C80 C79 H79B 109.6 . . ?
H79A C79 H79B 108.1 . . ?
C81 C80 C79 113.0(3) . . ?
C81 C80 H80A 109.0 . . ?
C79 C80 H80A 109.0 . . ?
C81 C80 H80B 109.0 . . ?
C79 C80 H80B 109.0 . . ?
H80A C80 H80B 107.8 . . ?
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 . . ?
O2 P1 O3 115.8(5) . . ?
O2 P1 O1 109.9(6) . . ?
O3 P1 O1 110.3(5) . . ?
O2 P1 C82 107.8(4) . . ?
O3 P1 C82 109.4(4) . . ?
O1 P1 C82 102.8(5) . . ?
P1 O1 H1O 109.2 . . ?
C83 C82 P1 123.8(5) . . ?
C83 C82 H82 118.1 . . ?
P1 C82 H82 118.1 . . ?
C82 C83 C84 127.9(5) . . ?
C82 C83 H83 116.0 . . ?
C84 C83 H83 116.0 . . ?
C85 C84 C89 120.0 . . ?
C85 C84 C83 123.0(3) . . ?
C89 C84 C83 117.0(3) . . ?
C86 C85 C84 120.0 . . ?
C86 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
C85 C86 C87 120.0 . . ?
C85 C86 H86 120.0 . . ?
C87 C86 H86 120.0 . . ?
C88 C87 C86 120.0 . . ?
C88 C87 H87 120.0 . . ?
C86 C87 H87 120.0 . . ?
C87 C88 C89 120.0 . . ?
C87 C88 H88 120.0 . . ?
C89 C88 H88 120.0 . . ?
C88 C89 C84 120.0 . . ?
C88 C89 H89 120.0 . . ?
C84 C89 H89 120.0 . . ?
O2D P1D O3D 120.6(15) . . ?
O2D P1D O1D 110.8(17) . . ?
O3D P1D O1D 107.2(15) . . ?
O2D P1D C82D 105.3(13) . . ?
O3D P1D C82D 107.8(13) . . ?
O1D P1D C82D 103.7(14) . . ?
P1D O1D H1OD 109.1 . . ?
C83D C82D P1D 127.3(17) . . ?
C83D C82D H82D 116.3 . . ?
P1D C82D H82D 116.3 . . ?
C82D C83D C84D 130.6(16) . . ?
C82D C83D H83D 114.7 . . ?
C84D C83D H83D 114.7 . . ?
C85D C84D C89D 120.0 . . ?
C85D C84D C83D 121.3(9) . . ?
C89D C84D C83D 118.6(9) . . ?
C86D C85D C84D 120.0 . . ?
C86D C85D H85D 120.0 . . ?
C84D C85D H85D 120.0 . . ?
C85D C86D C87D 120.0 . . ?
C85D C86D H86D 120.0 . . ?
C87D C86D H86D 120.0 . . ?
C88D C87D C86D 120.0 . . ?
C88D C87D H87D 120.0 . . ?
C86D C87D H87D 120.0 . . ?
C87D C88D C89D 120.0 . . ?
C87D C88D H88D 120.0 . . ?
C89D C88D H88D 120.0 . . ?
C88D C89D C84D 120.0 . . ?
C88D C89D H89D 120.0 . . ?
C84D C89D H89D 120.0 . . ?

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
C4 C1 C2 C3 -21.4(12) . . . . ?
C4 C1 C2 C58 -177.4(5) . . . . ?
C1 C2 C3 N1 170(3) . . . . ?
C58 C2 C3 N1 -30(3) . . . . ?
C2 C1 C4 C5 158.0(6) . . . . ?
C2 C1 C4 C9 -21.7(8) . . . . ?
C9 C4 C5 C6 0.0 . . . . ?
C1 C4 C5 C6 -179.7(3) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 C6 C15 178.8(5) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C15 C6 C7 C8 -178.8(5) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C6 C7 C8 C10 176.6(11) . . . . ?
C7 C8 C9 C4 0.0 . . . . ?
C10 C8 C9 C4 -176.7(11) . . . . ?
C5 C4 C9 C8 0.0 . . . . ?
C1 C4 C9 C8 179.7(4) . . . . ?
C9 C8 C10 C13 -53.4(13) . . . . ?
C7 C8 C10 C13 130.0(13) . . . . ?
C9 C8 C10 C11 -174.2(9) . . . . ?
C7 C8 C10 C11 9.1(17) . . . . ?
C9 C8 C10 C12 69.2(12) . . . . ?
C7 C8 C10 C12 -107.5(12) . . . . ?
C17 C14 C15 C16 -2(3) . . . . ?
C17 C14 C15 C6 -179.5(5) . . . . ?
C5 C6 C15 C14 13.0(9) . . . . ?
C7 C6 C15 C14 -168.2(5) . . . . ?
C5 C6 C15 C16 -164(3) . . . . ?
C7 C6 C15 C16 14(3) . . . . ?
C15 C14 C17 C18 163.1(6) . . . . ?
C15 C14 C17 C22 -18.0(7) . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
C14 C17 C18 C19 178.9(4) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C17 C18 C19 C28 -177.1(5) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C28 C19 C20 C21 177.2(5) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C19 C20 C21 C23 -165.5(9) . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C23 C21 C22 C17 166.3(8) . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
C14 C17 C22 C21 -178.8(4) . . . . ?
C20 C21 C23 C24 -127.5(6) . . . . ?
C22 C21 C23 C24 66.5(7) . . . . ?
C20 C21 C23 C26 -5.3(11) . . . . ?
C22 C21 C23 C26 -171.3(8) . . . . ?
C20 C21 C23 C25 115.9(6) . . . . ?
C22 C21 C23 C25 -50.1(8) . . . . ?
C30 C27 C28 C29 -1(4) . . . . ?
C30 C27 C28 C19 -179.9(5) . . . . ?
C18 C19 C28 C27 2.8(9) . . . . ?
C20 C19 C28 C27 -174.4(6) . . . . ?
C18 C19 C28 C29 -176(3) . . . . ?
C20 C19 C28 C29 7(4) . . . . ?
C28 C27 C30 C31 169.9(5) . . . . ?
C28 C27 C30 C35 -11.5(7) . . . . ?
C35 C30 C31 C32 0.0 . . . . ?
C27 C30 C31 C32 178.6(4) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C30 C31 C32 C41 -178.7(5) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C41 C32 C33 C34 178.7(5) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C32 C33 C34 C36 176.5(13) . . . . ?
C33 C34 C35 C30 0.0 . . . . ?
C36 C34 C35 C30 -176.5(12) . . . . ?
C31 C30 C35 C34 0.0 . . . . ?
C27 C30 C35 C34 -178.5(4) . . . . ?
C35 C34 C36 C38 -58.1(15) . . . . ?
C33 C34 C36 C38 125.4(12) . . . . ?
C35 C34 C36 C39 179.2(11) . . . . ?
C33 C34 C36 C39 2.7(17) . . . . ?
C35 C34 C36 C37 65.8(14) . . . . ?
C33 C34 C36 C37 -110.7(13) . . . . ?
C43 C40 C41 C42 6.6(15) . . . . ?
C43 C40 C41 C32 -178.5(5) . . . . ?
C33 C32 C41 C40 -160.9(6) . . . . ?
C31 C32 C41 C40 17.8(10) . . . . ?
C33 C32 C41 C42 14.1(13) . . . . ?
C31 C32 C41 C42 -167.2(11) . . . . ?
C40 C41 C42 N4 -139(12) . . . . ?
C32 C41 C42 N4 45(13) . . . . ?
C41 C40 C43 C44 163.8(6) . . . . ?
C41 C40 C43 C48 -14.6(7) . . . . ?
C48 C43 C44 C45 0.0 . . . . ?
C40 C43 C44 C45 -178.5(3) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C43 C44 C45 C54 178.9(4) . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C54 C45 C46 C47 -178.9(5) . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C45 C46 C47 C49 170.8(8) . . . . ?
C46 C47 C48 C43 0.0 . . . . ?
C49 C47 C48 C43 -170.7(8) . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
C40 C43 C48 C47 178.3(4) . . . . ?
C46 C47 C49 C50 178.9(6) . . . . ?
C48 C47 C49 C50 -10.3(11) . . . . ?
C46 C47 C49 C51 59.3(8) . . . . ?
C48 C47 C49 C51 -129.9(6) . . . . ?
C46 C47 C49 C52 -57.3(8) . . . . ?
C48 C47 C49 C52 113.5(8) . . . . ?
C56 C53 C54 C55 -0.2(11) . . . . ?
C56 C53 C54 C45 -174.0(5) . . . . ?
C44 C45 C54 C53 24.9(9) . . . . ?
C46 C45 C54 C53 -156.2(6) . . . . ?
C44 C45 C54 C55 -149.5(5) . . . . ?
C46 C45 C54 C55 29.3(8) . . . . ?
C54 C53 C56 C57 150.9(6) . . . . ?
C54 C53 C56 C61 -21.8(7) . . . . ?
C61 C56 C57 C58 0.0 . . . . ?
C53 C56 C57 C58 -173.0(3) . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C56 C57 C58 C2 175.7(5) . . . . ?
C1 C2 C58 C57 8.3(11) . . . . ?
C3 C2 C58 C57 -150.8(5) . . . . ?
C1 C2 C58 C59 -176.0(7) . . . . ?
C3 C2 C58 C59 24.9(8) . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C2 C58 C59 C60 -175.7(5) . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C58 C59 C60 C62 179.4(8) . . . . ?
C59 C60 C61 C56 0.0 . . . . ?
C62 C60 C61 C56 -179.5(8) . . . . ?
C57 C56 C61 C60 0.0 . . . . ?
C53 C56 C61 C60 172.5(4) . . . . ?
C61 C60 C62 C63 -156.2(7) . . . . ?
C59 C60 C62 C63 24.4(10) . . . . ?
C61 C60 C62 C64 77.2(8) . . . . ?
C59 C60 C62 C64 -102.2(7) . . . . ?
C61 C60 C62 C65 -42.5(10) . . . . ?
C59 C60 C62 C65 138.0(6) . . . . ?
C58D C1D C2D C3D -27.6(17) . . . . ?
C58D C1D C2D C4D 177.8(7) . . . . ?
C1D C2D C3D N1D -174(3) . . . . ?
C4D C2D C3D N1D -16(4) . . . . ?
C2D C1D C58D C57D -155.0(9) . . . . ?
C2D C1D C58D C59D 19.9(11) . . . . ?
C59D C58D C57D C56D 0.0 . . . . ?
C1D C58D C57D C56D 175.0(5) . . . . ?
C58D C57D C56D C61D 0.0 . . . . ?
C58D C57D C56D C54D -175.7(7) . . . . ?
C57D C56D C61D C60D 0.0 . . . . ?
C54D C56D C61D C60D 175.7(7) . . . . ?
C56D C61D C60D C59D 0.0 . . . . ?
C56D C61D C60D C62D -178.9(11) . . . . ?
C61D C60D C59D C58D 0.0 . . . . ?
C62D C60D C59D C58D 179.0(10) . . . . ?
C57D C58D C59D C60D 0.0 . . . . ?
C1D C58D C59D C60D -174.7(5) . . . . ?
C61D C60D C62D C65D -8.9(12) . . . . ?
C59D C60D C62D C65D 172.2(7) . . . . ?
C61D C60D C62D C64D 101.7(9) . . . . ?
C59D C60D C62D C64D -77.2(10) . . . . ?
C61D C60D C62D C63D -131.0(11) . . . . ?
C59D C60D C62D C63D 50.1(14) . . . . ?
C45D C53D C54D C55D -5.3(16) . . . . ?
C45D C53D C54D C56D 175.3(6) . . . . ?
C61D C56D C54D C53D -175.8(8) . . . . ?
C57D C56D C54D C53D -0.1(13) . . . . ?
C61D C56D C54D C55D 4.8(11) . . . . ?
C57D C56D C54D C55D -179.5(7) . . . . ?
C54D C53D C45D C44D -169.5(8) . . . . ?
C54D C53D C45D C46D 9.3(10) . . . . ?
C46D C45D C44D C43D 0.0 . . . . ?
C53D C45D C44D C43D 178.8(5) . . . . ?
C45D C44D C43D C48D 0.0 . . . . ?
C45D C44D C43D C41D -178.9(7) . . . . ?
C44D C43D C48D C47D 0.0 . . . . ?
C41D C43D C48D C47D 178.9(7) . . . . ?
C43D C48D C47D C46D 0.0 . . . . ?
C43D C48D C47D C49D 175.7(11) . . . . ?
C48D C47D C46D C45D 0.0 . . . . ?
C49D C47D C46D C45D -175.8(10) . . . . ?
C44D C45D C46D C47D 0.0 . . . . ?
C53D C45D C46D C47D -178.7(5) . . . . ?
C46D C47D C49D C52D -96.7(9) . . . . ?
C48D C47D C49D C52D 87.5(10) . . . . ?
C46D C47D C49D C50D 140.5(8) . . . . ?
C48D C47D C49D C50D -35.2(13) . . . . ?
C46D C47D C49D C51D 21.1(14) . . . . ?
C48D C47D C49D C51D -154.6(10) . . . . ?
C32D C40D C41D C42D 12(2) . . . . ?
C32D C40D C41D C43D -176.6(7) . . . . ?
C44D C43D C41D C40D -4.5(13) . . . . ?
C48D C43D C41D C40D 176.6(8) . . . . ?
C44D C43D C41D C42D 167.1(16) . . . . ?
C48D C43D C41D C42D -11.7(18) . . . . ?
C40D C41D C42D N4D -136(12) . . . . ?
C43D C41D C42D N4D 52(14) . . . . ?
C41D C40D C32D C31D -169.2(8) . . . . ?
C41D C40D C32D C33D 11.7(11) . . . . ?
C33D C32D C31D C30D 0.0 . . . . ?
C40D C32D C31D C30D -179.1(5) . . . . ?
C32D C31D C30D C35D 0.0 . . . . ?
C32D C31D C30D C28D 177.5(7) . . . . ?
C31D C30D C35D C34D 0.0 . . . . ?
C28D C30D C35D C34D -177.5(7) . . . . ?
C30D C35D C34D C33D 0.0 . . . . ?
C30D C35D C34D C36D 179.0(17) . . . . ?
C35D C34D C33D C32D 0.0 . . . . ?
C36D C34D C33D C32D -179.0(17) . . . . ?
C31D C32D C33D C34D 0.0 . . . . ?
C40D C32D C33D C34D 179.0(6) . . . . ?
C35D C34D C36D C38D -37(2) . . . . ?
C33D C34D C36D C38D 141.6(16) . . . . ?
C35D C34D C36D C39D -169.3(17) . . . . ?
C33D C34D C36D C39D 10(3) . . . . ?
C35D C34D C36D C37D 75.0(17) . . . . ?
C33D C34D C36D C37D -106.1(17) . . . . ?
C19D C27D C28D C29D 2(5) . . . . ?
C19D C27D C28D C30D 179.6(7) . . . . ?
C31D C30D C28D C27D -3.8(12) . . . . ?
C35D C30D C28D C27D 173.7(8) . . . . ?
C31D C30D C28D C29D 173(5) . . . . ?
C35D C30D C28D C29D -9(5) . . . . ?
C28D C27D C19D C18D -176.2(8) . . . . ?
C28D C27D C19D C20D 5.5(10) . . . . ?
C20D C19D C18D C17D 0.0 . . . . ?
C27D C19D C18D C17D -178.3(5) . . . . ?
C19D C18D C17D C22D 0.0 . . . . ?
C19D C18D C17D C15D 178.5(7) . . . . ?
C18D C17D C22D C21D 0.0 . . . . ?
C15D C17D C22D C21D -178.5(7) . . . . ?
C17D C22D C21D C20D 0.0 . . . . ?
C17D C22D C21D C23D -158.5(12) . . . . ?
C22D C21D C20D C19D 0.0 . . . . ?
C23D C21D C20D C19D 159.4(11) . . . . ?
C18D C19D C20D C21D 0.0 . . . . ?
C27D C19D C20D C21D 178.2(6) . . . . ?
C20D C21D C23D C24D -66.9(11) . . . . ?
C22D C21D C23D C24D 92.5(10) . . . . ?
C20D C21D C23D C26D 57.1(13) . . . . ?
C22D C21D C23D C26D -143.6(12) . . . . ?
C20D C21D C23D C25D 166.2(8) . . . . ?
C22D C21D C23D C25D -34.5(12) . . . . ?
C6D C14D C15D C16D -1(4) . . . . ?
C6D C14D C15D C17D 176.8(6) . . . . ?
C22D C17D C15D C14D 161.2(9) . . . . ?
C18D C17D C15D C14D -17.3(13) . . . . ?
C22D C17D C15D C16D -21(4) . . . . ?
C18D C17D C15D C16D 160(4) . . . . ?
C15D C14D C6D C5D -157.4(8) . . . . ?
C15D C14D C6D C7D 20.2(10) . . . . ?
C7D C6D C5D C4D 0.0 . . . . ?
C14D C6D C5D C4D 177.7(4) . . . . ?
C6D C5D C4D C9D 0.0 . . . . ?
C6D C5D C4D C2D -179.6(7) . . . . ?
C1D C2D C4D C5D -25.9(15) . . . . ?
C3D C2D C4D C5D 175.8(6) . . . . ?
C1D C2D C4D C9D 154.5(9) . . . . ?
C3D C2D C4D C9D -3.8(11) . . . . ?
C5D C4D C9D C8D 0.0 . . . . ?
C2D C4D C9D C8D 179.6(7) . . . . ?
C4D C9D C8D C7D 0.0 . . . . ?
C4D C9D C8D C10D 179.8(15) . . . . ?
C9D C8D C7D C6D 0.0 . . . . ?
C10D C8D C7D C6D -179.8(15) . . . . ?
C5D C6D C7D C8D 0.0 . . . . ?
C14D C6D C7D C8D -177.5(5) . . . . ?
C9D C8D C10D C11D -171.1(14) . . . . ?
C7D C8D C10D C11D 9(3) . . . . ?
C9D C8D C10D C13D -48.2(18) . . . . ?
C7D C8D C10D C13D 131.7(17) . . . . ?
C9D C8D C10D C12D 68.3(16) . . . . ?
C7D C8D C10D C12D -111.9(16) . . . . ?
C78 N6 C66 C67 -55.1(3) . . . . ?
C74 N6 C66 C67 -176.5(2) . . . . ?
C70 N6 C66 C67 62.5(3) . . . . ?
N6 C66 C67 C68 -178.9(2) . . . . ?
C66 C67 C68 C69 179.5(2) . . . . ?
C78 N6 C70 C71 -171.2(2) . . . . ?
C74 N6 C70 C71 -50.2(3) . . . . ?
C66 N6 C70 C71 68.4(3) . . . . ?
N6 C70 C71 C72 178.0(2) . . . . ?
C70 C71 C72 C73 -173.0(3) . . . . ?
C78 N6 C74 C75 56.2(3) . . . . ?
C66 N6 C74 C75 177.6(2) . . . . ?
C70 N6 C74 C75 -61.9(3) . . . . ?
N6 C74 C75 C76 177.3(2) . . . . ?
C74 C75 C76 C77D 83.8(9) . . . . ?
C74 C75 C76 C77 -79.1(3) . . . . ?
C74 N6 C78 C79 54.1(3) . . . . ?
C66 N6 C78 C79 -65.0(3) . . . . ?
C70 N6 C78 C79 175.0(2) . . . . ?
N6 C78 C79 C80 177.6(2) . . . . ?
C78 C79 C80 C81 168.0(3) . . . . ?
O2 P1 C82 C83 -105.3(9) . . . . ?
O3 P1 C82 C83 21.4(10) . . . . ?
O1 P1 C82 C83 138.6(10) . . . . ?
P1 C82 C83 C84 174.7(7) . . . . ?
C82 C83 C84 C85 5.8(12) . . . . ?
C82 C83 C84 C89 -174.3(8) . . . . ?
C89 C84 C85 C86 0.0 . . . . ?
C83 C84 C85 C86 180.0(6) . . . . ?
C84 C85 C86 C87 0.0 . . . . ?
C85 C86 C87 C88 0.0 . . . . ?
C86 C87 C88 C89 0.0 . . . . ?
C87 C88 C89 C84 0.0 . . . . ?
C85 C84 C89 C88 0.0 . . . . ?
C83 C84 C89 C88 -180.0(5) . . . . ?
O2D P1D C82D C83D -115(3) . . . . ?
O3D P1D C82D C83D 15(3) . . . . ?
O1D P1D C82D C83D 129(3) . . . . ?
P1D C82D C83D C84D 178(2) . . . . ?
C82D C83D C84D C85D 4(4) . . . . ?
C82D C83D C84D C89D -177(3) . . . . ?
C89D C84D C85D C86D 0.0 . . . . ?
C83D C84D C85D C86D 178.5(19) . . . . ?
C84D C85D C86D C87D 0.0 . . . . ?
C85D C86D C87D C88D 0.0 . . . . ?
C86D C87D C88D C89D 0.0 . . . . ?
C87D C88D C89D C84D 0.0 . . . . ?
C85D C84D C89D C88D 0.0 . . . . ?
C83D C84D C89D C88D -178.6(19) . . . . ?

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
C66 H66A N4D^b 0.99 2.54 3.475(10) 156.6 2_566 yes
C70 H70A O2^a 0.99 2.19 3.134(6) 159.9 . yes
C70 H70A O2D^b 0.99 2.48 3.43(2) 159.3 . yes
C71 H71B N2D^b 0.99 2.69 3.536(14) 143.8 2_676 yes
C74 H74A N4^a 0.99 2.39 3.337(9) 160.3 2_566 yes
C74 H74A N4D^b 0.99 2.52 3.455(12) 156.7 2_566 yes
C78 H78A O2^a 0.99 2.37 3.266(10) 149.6 . yes
C78 H78A O2D^b 0.99 2.51 3.44(3) 155.4 . yes
O1^a H1O^a O3^a 0.84 1.73 2.533(12) 159.3 2_666 yes
O1D^b H1OD^b O3D^b 0.84 1.57 2.21(4) 131.4 2_666 yes

_refine_diff_density_max         0.530
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_22149s
_database_code_depnum_ccdc_archive 'CCDC 2263987'
loop_
_audit_author_name
_audit_author_address
'Maren Pink' 'Indiana University'
_audit_update_record             
;
2023-05-18 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C93 H115 N8 O3 P'
_chemical_formula_sum            'C93 H115 N8 O3 P'
_chemical_formula_weight         1423.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   16.3882(7)
_cell_length_b                   16.4992(7)
_cell_length_c                   19.1849(8)
_cell_angle_alpha                111.8930(10)
_cell_angle_beta                 111.740(2)
_cell_angle_gamma                97.594(2)
_cell_volume                     4245.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9330
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.27

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.333
_exptl_crystal_size_mid          0.282
_exptl_crystal_size_min          0.251
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5517
_exptl_absorpt_correction_T_max  0.7456
_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      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_details      
'1 deg frames measured 60, 45, and 1 s, detector distance 5 cm'

_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            165073
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.088
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19524
_reflns_number_gt                15468
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       '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-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
C. B. HÃ1/4bschle, G. M. Sheldrick and B. Dittrich
"ShelXle: a Qt graphical user interface for SHELXL"
J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_publication_material  'APEX4 v2021.6-RC4 (Bruker AXS, 2021)'
_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)+(0.1772P)²+1.8844P] 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         19524
_refine_ls_number_parameters     1202
_refine_ls_number_restraints     2582
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0927
_refine_ls_wR_factor_ref         0.2805
_refine_ls_wR_factor_gt          0.2592
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3967(2) 0.4372(2) 0.6700(2) 0.0369(5) Uani 0.5723(9) 1 d D . P A 1
H1 H 0.429622 0.447296 0.640757 0.044 Uiso 0.5723(9) 1 calc R U P A 1
C2 C 0.4436(3) 0.4824(4) 0.7537(3) 0.0417(8) Uani 0.5723(9) 1 d D . P A 1
C3 C 0.3986(7) 0.4885(8) 0.8077(6) 0.0510(17) Uani 0.5723(9) 1 d D . P A 1
N1 N 0.3628(5) 0.4821(6) 0.8482(4) 0.107(2) Uani 0.5723(9) 1 d D . P A 1
C4 C 0.3021(2) 0.3744(2) 0.6161(3) 0.0354(6) Uani 0.5723(9) 1 d D . P A 1
C5 C 0.2555(3) 0.3711(2) 0.5377(2) 0.0338(6) Uani 0.5723(9) 1 d D . P A 1
H5 H 0.287008 0.406987 0.521067 0.041 Uiso 0.5723(9) 1 calc R U P A 1
C6 C 0.1640(2) 0.3168(2) 0.4829(2) 0.0314(6) Uani 0.5723(9) 1 d D . P A 1
C7 C 0.1204(3) 0.2622(4) 0.5080(3) 0.0349(9) Uani 0.5723(9) 1 d D . P A 1
H7 H 0.057751 0.224962 0.471373 0.042 Uiso 0.5723(9) 1 calc R U P A 1
C8 C 0.1656(6) 0.2606(8) 0.5849(5) 0.0340(10) Uani 0.5723(9) 1 d D . P A 1
C9 C 0.2560(4) 0.3184(4) 0.6394(3) 0.0394(9) Uani 0.5723(9) 1 d D . P A 1
H9 H 0.287291 0.320145 0.692936 0.047 Uiso 0.5723(9) 1 calc R U P A 1
C10 C 0.1205(8) 0.2042(8) 0.6175(8) 0.0386(7) Uani 0.5723(9) 1 d D . P A 1
C11 C 0.0327(11) 0.1339(16) 0.5380(12) 0.060(2) Uani 0.5723(9) 1 d D . P A 1
H11A H -0.004182 0.098672 0.553507 0.090 Uiso 0.5723(9) 1 calc R U P A 1
H11B H 0.049920 0.091857 0.498158 0.090 Uiso 0.5723(9) 1 calc R U P A 1
H11C H -0.003818 0.166133 0.511459 0.090 Uiso 0.5723(9) 1 calc R U P A 1
C12 C 0.0884(9) 0.2646(13) 0.6798(9) 0.0508(18) Uani 0.5723(9) 1 d D . P A 1
H12A H 0.050715 0.225345 0.691633 0.076 Uiso 0.5723(9) 1 calc R U P A 1
H12B H 0.051562 0.297580 0.654572 0.076 Uiso 0.5723(9) 1 calc R U P A 1
H12C H 0.142649 0.309128 0.732564 0.076 Uiso 0.5723(9) 1 calc R U P A 1
C13 C 0.1793(10) 0.1541(9) 0.6588(6) 0.056(2) Uani 0.5723(9) 1 d D . P A 1
H13A H 0.141984 0.115279 0.671277 0.085 Uiso 0.5723(9) 1 calc R U P A 1
H13B H 0.233213 0.199533 0.711340 0.085 Uiso 0.5723(9) 1 calc R U P A 1
H13C H 0.199982 0.115737 0.620126 0.085 Uiso 0.5723(9) 1 calc R U P A 1
C14 C 0.1591(2) 0.3560(2) 0.3675(2) 0.0363(5) Uani 0.5723(9) 1 d D . P A 1
H14 H 0.223847 0.384388 0.402397 0.044 Uiso 0.5723(9) 1 calc R U P A 1
C15 C 0.1154(3) 0.3176(3) 0.3995(3) 0.0345(7) Uani 0.5723(9) 1 d D . P A 1
C16 C 0.0155(5) 0.2821(15) 0.3600(14) 0.040(2) Uani 0.5723(9) 1 d D . P A 1
N2 N -0.0622(4) 0.2457(5) 0.3288(4) 0.0726(12) Uani 0.5723(9) 1 d D . P A 1
C17 C 0.1247(3) 0.3620(3) 0.2886(2) 0.0362(6) Uani 0.5723(9) 1 d D . P A 1
C18 C 0.1817(3) 0.4298(2) 0.2846(3) 0.0370(6) Uani 0.5723(9) 1 d D . P A 1
H18 H 0.237207 0.471073 0.333712 0.044 Uiso 0.5723(9) 1 calc R U P A 1
C19 C 0.1593(2) 0.4383(3) 0.2111(2) 0.0389(7) Uani 0.5723(9) 1 d D . P A 1
C20 C 0.0782(4) 0.3754(5) 0.1400(3) 0.0464(10) Uani 0.5723(9) 1 d D . P A 1
H20 H 0.061841 0.379942 0.088965 0.056 Uiso 0.5723(9) 1 calc R U P A 1
C21 C 0.0197(8) 0.3058(9) 0.1403(5) 0.0477(12) Uani 0.5723(9) 1 d D . P A 1
C22 C 0.0429(4) 0.2999(5) 0.2150(4) 0.0450(10) Uani 0.5723(9) 1 d D . P A 1
H22 H 0.003471 0.253785 0.216746 0.054 Uiso 0.5723(9) 1 calc R U P A 1
C23 C -0.0698(8) 0.2349(9) 0.0606(7) 0.0652(13) Uani 0.5723(9) 1 d D . P A 1
C24 C -0.1540(9) 0.2381(11) 0.0723(10) 0.096(3) Uani 0.5723(9) 1 d D . P A 1
H24A H -0.208814 0.195127 0.019291 0.144 Uiso 0.5723(9) 1 calc R U P A 1
H24B H -0.158288 0.300604 0.088667 0.144 Uiso 0.5723(9) 1 calc R U P A 1
H24C H -0.150666 0.220737 0.116635 0.144 Uiso 0.5723(9) 1 calc R U P A 1
C25 C -0.0652(9) 0.1380(9) 0.0352(10) 0.096(3) Uani 0.5723(9) 1 d D . P A 1
H25A H -0.112226 0.097893 -0.023178 0.144 Uiso 0.5723(9) 1 calc R U P A 1
H25B H -0.076584 0.115871 0.072650 0.144 Uiso 0.5723(9) 1 calc R U P A 1
H25C H -0.003728 0.137341 0.039785 0.144 Uiso 0.5723(9) 1 calc R U P A 1
C26 C -0.0731(19) 0.259(2) -0.0075(17) 0.072(2) Uani 0.5723(9) 1 d D . P A 1
H26A H -0.128181 0.216491 -0.060341 0.108 Uiso 0.5723(9) 1 calc R U P A 1
H26B H -0.017575 0.254856 -0.014994 0.108 Uiso 0.5723(9) 1 calc R U P A 1
H26C H -0.075726 0.322119 0.008055 0.108 Uiso 0.5723(9) 1 calc R U P A 1
C27 C 0.3060(2) 0.5643(2) 0.2705(2) 0.0394(6) Uani 0.5723(9) 1 d D . P A 1
H27 H 0.321179 0.556541 0.319930 0.047 Uiso 0.5723(9) 1 calc R U P A 1
C28 C 0.2223(3) 0.5096(3) 0.2074(3) 0.0409(7) Uani 0.5723(9) 1 d D . P A 1
C29 C 0.1892(14) 0.512(2) 0.1273(10) 0.055(3) Uani 0.5723(9) 1 d D . P A 1
N3 N 0.1551(5) 0.5202(7) 0.0674(5) 0.0940(17) Uani 0.5723(9) 1 d D . P A 1
C30 C 0.3784(3) 0.6333(3) 0.2781(3) 0.0373(7) Uani 0.5723(9) 1 d D . P A 1
C31 C 0.4538(3) 0.6845(3) 0.3573(2) 0.0354(6) Uani 0.5723(9) 1 d D . P A 1
H31 H 0.454454 0.674035 0.402902 0.043 Uiso 0.5723(9) 1 calc R U P A 1
C32 C 0.5286(3) 0.7510(3) 0.3719(2) 0.0364(7) Uani 0.5723(9) 1 d D . P A 1
C33 C 0.5254(4) 0.7677(5) 0.3045(4) 0.0409(10) Uani 0.5723(9) 1 d D . P A 1
H33 H 0.575127 0.814053 0.313989 0.049 Uiso 0.5723(9) 1 calc R U P A 1
C34 C 0.4515(7) 0.7184(11) 0.2246(6) 0.0422(12) Uani 0.5723(9) 1 d D . P A 1
C35 C 0.3786(4) 0.6518(6) 0.2122(4) 0.0437(11) Uani 0.5723(9) 1 d D . P A 1
H35 H 0.327452 0.617866 0.157550 0.052 Uiso 0.5723(9) 1 calc R U P A 1
C36 C 0.4436(11) 0.7344(11) 0.1481(8) 0.0533(15) Uani 0.5723(9) 1 d D . P A 1
C37 C 0.3593(9) 0.7641(7) 0.1138(6) 0.075(2) Uani 0.5723(9) 1 d D . P A 1
H37A H 0.358067 0.774012 0.066168 0.112 Uiso 0.5723(9) 1 d R U P A 1
H37B H 0.368418 0.822535 0.159776 0.112 Uiso 0.5723(9) 1 d R U P A 1
H37C H 0.300527 0.719691 0.095627 0.112 Uiso 0.5723(9) 1 d R U P A 1
C38 C 0.4368(14) 0.6471(13) 0.0770(12) 0.076(3) Uani 0.5723(9) 1 d D . P A 1
H38A H 0.431840 0.665410 0.032903 0.114 Uiso 0.5723(9) 1 d R U P A 1
H38B H 0.380609 0.597705 0.056334 0.114 Uiso 0.5723(9) 1 d R U P A 1
H38C H 0.490554 0.625253 0.091751 0.114 Uiso 0.5723(9) 1 d R U P A 1
C39 C 0.5291(14) 0.8100(18) 0.1755(16) 0.072(2) Uani 0.5723(9) 1 d D . P A 1
H39A H 0.523581 0.822750 0.128215 0.108 Uiso 0.5723(9) 1 d R U P A 1
H39B H 0.582253 0.787740 0.192076 0.108 Uiso 0.5723(9) 1 d R U P A 1
H39C H 0.538110 0.866502 0.223385 0.108 Uiso 0.5723(9) 1 d R U P A 1
C40 C 0.6330(2) 0.7742(2) 0.5162(2) 0.0377(6) Uani 0.5723(9) 1 d D . P A 1
H40 H 0.591586 0.717367 0.500781 0.045 Uiso 0.5723(9) 1 calc R U P A 1
C41 C 0.6109(3) 0.8023(3) 0.4556(2) 0.0353(7) Uani 0.5723(9) 1 d D . P A 1
C42 C 0.6748(7) 0.8821(7) 0.4682(10) 0.0339(16) Uani 0.5723(9) 1 d D . P A 1
N4 N 0.7134(4) 0.9513(4) 0.4772(3) 0.0590(11) Uani 0.5723(9) 1 d D . P A 1
C43 C 0.7093(2) 0.8162(2) 0.6007(2) 0.0329(6) Uani 0.5723(9) 1 d D . P A 1
C44 C 0.6968(2) 0.7835(2) 0.6548(2) 0.0330(6) Uani 0.5723(9) 1 d D . P A 1
H44 H 0.641852 0.735767 0.634112 0.040 Uiso 0.5723(9) 1 calc R U P A 1
C45 C 0.7633(2) 0.8197(2) 0.7385(2) 0.0339(6) Uani 0.5723(9) 1 d D . P A 1
C46 C 0.8433(4) 0.8895(4) 0.7686(2) 0.0365(8) Uani 0.5723(9) 1 d D . P A 1
H46 H 0.887048 0.916808 0.826505 0.044 Uiso 0.5723(9) 1 calc R U P A 1
C47 C 0.8610(7) 0.9207(9) 0.7155(6) 0.0349(10) Uani 0.5723(9) 1 d D . P A 1
C48 C 0.7937(4) 0.8838(3) 0.6324(3) 0.0352(8) Uani 0.5723(9) 1 d D . P A 1
H48 H 0.804660 0.904838 0.595891 0.042 Uiso 0.5723(9) 1 calc R U P A 1
C49 C 0.9497(7) 0.9985(7) 0.7505(6) 0.0425(7) Uani 0.5723(9) 1 d D . P A 1
C50 C 0.9872(5) 0.9959(6) 0.6879(5) 0.077(2) Uani 0.5723(9) 1 d D . P A 1
H50A H 1.043803 1.047881 0.716210 0.116 Uiso 0.5723(9) 1 calc R U P A 1
H50B H 0.940768 1.000066 0.640439 0.116 Uiso 0.5723(9) 1 calc R U P A 1
H50C H 1.000999 0.938132 0.667028 0.116 Uiso 0.5723(9) 1 calc R U P A 1
C51 C 1.0282(8) 0.9945(8) 0.8237(5) 0.076(2) Uani 0.5723(9) 1 d D . P A 1
H51A H 1.086797 1.038363 0.840732 0.114 Uiso 0.5723(9) 1 calc R U P A 1
H51B H 1.033250 0.932213 0.805080 0.114 Uiso 0.5723(9) 1 calc R U P A 1
H51C H 1.014409 1.010290 0.871789 0.114 Uiso 0.5723(9) 1 calc R U P A 1
C52 C 0.9291(10) 1.0880(8) 0.7863(6) 0.083(3) Uani 0.5723(9) 1 d D . P A 1
H52A H 0.986846 1.139511 0.819805 0.125 Uiso 0.5723(9) 1 calc R U P A 1
H52B H 0.900174 1.085387 0.822208 0.125 Uiso 0.5723(9) 1 calc R U P A 1
H52C H 0.886893 1.096884 0.739824 0.125 Uiso 0.5723(9) 1 calc R U P A 1
C53 C 0.6926(2) 0.6992(2) 0.7658(2) 0.0378(6) Uani 0.5723(9) 1 d D . P A 1
H53 H 0.672031 0.659430 0.707729 0.045 Uiso 0.5723(9) 1 calc R U P A 1
C54 C 0.7458(3) 0.7848(3) 0.7939(3) 0.0382(7) Uani 0.5723(9) 1 d D . P A 1
C55 C 0.7833(5) 0.8543(6) 0.8802(5) 0.058(2) Uani 0.5723(9) 1 d D . P A 1
N5 N 0.8170(6) 0.9059(4) 0.9505(3) 0.124(3) Uani 0.5723(9) 1 d D . P A 1
C56 C 0.6615(3) 0.6578(3) 0.8102(3) 0.0369(7) Uani 0.5723(9) 1 d D . P A 1
C57 C 0.5785(2) 0.5870(2) 0.7636(2) 0.0347(6) Uani 0.5723(9) 1 d D . P A 1
H57 H 0.548485 0.562126 0.703901 0.042 Uiso 0.5723(9) 1 calc R U P A 1
C58 C 0.5384(3) 0.5515(3) 0.8031(2) 0.0375(7) Uani 0.5723(9) 1 d D . P A 1
C59 C 0.5861(4) 0.5855(5) 0.8900(4) 0.0428(10) Uani 0.5723(9) 1 d D . P A 1
H59 H 0.559117 0.561636 0.917276 0.051 Uiso 0.5723(9) 1 calc R U P A 1
C60 C 0.6716(10) 0.6531(11) 0.9385(5) 0.0456(10) Uani 0.5723(9) 1 d D . P A 1
C61 C 0.7089(5) 0.6883(4) 0.8975(3) 0.0453(11) Uani 0.5723(9) 1 d D . P A 1
H61 H 0.767886 0.734033 0.929342 0.054 Uiso 0.5723(9) 1 calc R U P A 1
C62 C 0.7248(6) 0.6993(5) 1.0363(5) 0.0541(11) Uani 0.5723(9) 1 d D . P A 1
C63 C 0.6764(4) 0.6376(4) 1.0632(3) 0.0734(13) Uani 0.5723(9) 1 d D . P A 1
H63A H 0.708319 0.662372 1.124744 0.110 Uiso 0.5723(9) 1 calc R U P A 1
H63B H 0.678635 0.574890 1.036689 0.110 Uiso 0.5723(9) 1 calc R U P A 1
H63C H 0.611805 0.636469 1.045168 0.110 Uiso 0.5723(9) 1 calc R U P A 1
C64 C 0.7186(5) 0.7948(4) 1.0789(3) 0.0850(13) Uani 0.5723(9) 1 d D . P A 1
H64A H 0.748863 0.817721 1.140274 0.127 Uiso 0.5723(9) 1 calc R U P A 1
H64B H 0.653454 0.792044 1.059661 0.127 Uiso 0.5723(9) 1 calc R U P A 1
H64C H 0.749469 0.836377 1.064346 0.127 Uiso 0.5723(9) 1 calc R U P A 1
C65 C 0.8277(5) 0.7002(5) 1.0686(6) 0.078(2) Uani 0.5723(9) 1 d D . P A 1
H65A H 0.858545 0.729400 1.130444 0.116 Uiso 0.5723(9) 1 calc R U P A 1
H65B H 0.859479 0.734832 1.049169 0.116 Uiso 0.5723(9) 1 calc R U P A 1
H65C H 0.829733 0.636898 1.046440 0.116 Uiso 0.5723(9) 1 calc R U P A 1
C1D C 0.4847(3) 0.4981(3) 0.7312(3) 0.0369(5) Uani 0.4277(9) 1 d D . P A 2
H1D H 0.479209 0.474752 0.675808 0.044 Uiso 0.4277(9) 1 calc R U P A 2
C2D C 0.4115(4) 0.4591(5) 0.7369(4) 0.0417(8) Uani 0.4277(9) 1 d D . P A 2
C3D C 0.4130(11) 0.4719(11) 0.8163(8) 0.0510(17) Uani 0.4277(9) 1 d D . P A 2
N1D N 0.4089(7) 0.5037(8) 0.8801(5) 0.107(2) Uani 0.4277(9) 1 d D . P A 2
C58D C 0.5711(4) 0.5706(3) 0.7968(3) 0.0375(7) Uani 0.4277(9) 1 d D . P A 2
C57D C 0.6179(4) 0.6220(4) 0.7731(3) 0.0347(6) Uani 0.4277(9) 1 d D . P A 2
H57D H 0.596818 0.604348 0.714694 0.042 Uiso 0.4277(9) 1 calc R U P A 2
C56D C 0.6950(3) 0.6991(4) 0.8318(3) 0.0369(7) Uani 0.4277(9) 1 d D . P A 2
C61D C 0.7277(7) 0.7192(6) 0.9164(5) 0.0453(11) Uani 0.4277(9) 1 d D . P A 2
H61D H 0.780598 0.771210 0.957610 0.054 Uiso 0.4277(9) 1 calc R U P A 2
C60D C 0.6856(14) 0.6655(15) 0.9426(7) 0.0456(10) Uani 0.4277(9) 1 d D . P A 2
C59D C 0.6084(5) 0.5918(8) 0.8826(5) 0.0428(10) Uani 0.4277(9) 1 d D . P A 2
H59D H 0.579356 0.554061 0.899393 0.051 Uiso 0.4277(9) 1 calc R U P A 2
C62D C 0.7233(8) 0.6806(7) 1.0350(7) 0.0541(11) Uani 0.4277(9) 1 d D . P A 2
C63D C 0.7241(5) 0.5935(5) 1.0467(4) 0.0734(13) Uani 0.4277(9) 1 d D . P A 2
H63D H 0.762670 0.610941 1.106316 0.110 Uiso 0.4277(9) 1 calc R U P A 2
H63E H 0.749302 0.555637 1.012298 0.110 Uiso 0.4277(9) 1 calc R U P A 2
H63F H 0.660810 0.558378 1.029075 0.110 Uiso 0.4277(9) 1 calc R U P A 2
C64D C 0.6662(7) 0.7285(6) 1.0699(5) 0.0850(13) Uani 0.4277(9) 1 d D . P A 2
H64D H 0.689755 0.742924 1.129552 0.127 Uiso 0.4277(9) 1 calc R U P A 2
H64E H 0.601774 0.688570 1.038432 0.127 Uiso 0.4277(9) 1 calc R U P A 2
H64F H 0.669419 0.785619 1.064751 0.127 Uiso 0.4277(9) 1 calc R U P A 2
C65D C 0.8220(8) 0.7403(7) 1.0755(9) 0.078(2) Uani 0.4277(9) 1 d D . P A 2
H65D H 0.851006 0.758001 1.135998 0.116 Uiso 0.4277(9) 1 calc R U P A 2
H65E H 0.823145 0.795655 1.067493 0.116 Uiso 0.4277(9) 1 calc R U P A 2
H65F H 0.855950 0.706045 1.049333 0.116 Uiso 0.4277(9) 1 calc R U P A 2
C53D C 0.7143(3) 0.7471(3) 0.7294(3) 0.0378(6) Uani 0.4277(9) 1 d D . P A 2
H53D H 0.667280 0.690398 0.687775 0.045 Uiso 0.4277(9) 1 calc R U P A 2
C54D C 0.7396(4) 0.7613(4) 0.8070(4) 0.0382(7) Uani 0.4277(9) 1 d D . P A 2
C55D C 0.8104(7) 0.8432(8) 0.8804(7) 0.058(2) Uani 0.4277(9) 1 d D . P A 2
N5D N 0.8576(8) 0.9118(6) 0.9356(4) 0.124(3) Uani 0.4277(9) 1 d D . P A 2
C45D C 0.7460(4) 0.8035(3) 0.6959(3) 0.0339(6) Uani 0.4277(9) 1 d D . P A 2
C44D C 0.6861(3) 0.7872(3) 0.6149(3) 0.0330(6) Uani 0.4277(9) 1 d D . P A 2
H44D H 0.628689 0.739304 0.584624 0.040 Uiso 0.4277(9) 1 calc R U P A 2
C43D C 0.7065(3) 0.8375(3) 0.5769(3) 0.0329(6) Uani 0.4277(9) 1 d D . P A 2
C48D C 0.7910(5) 0.9059(5) 0.6214(5) 0.0352(8) Uani 0.4277(9) 1 d D . P A 2
H48D H 0.806156 0.941115 0.595834 0.042 Uiso 0.4277(9) 1 calc R U P A 2
C47D C 0.8544(10) 0.9251(13) 0.7019(8) 0.0349(10) Uani 0.4277(9) 1 d D . P A 2
C46D C 0.8328(5) 0.8726(5) 0.7385(3) 0.0365(8) Uani 0.4277(9) 1 d D . P A 2
H46D H 0.876624 0.883138 0.792554 0.044 Uiso 0.4277(9) 1 calc R U P A 2
C49D C 0.9460(9) 1.0046(9) 0.7512(8) 0.0425(7) Uani 0.4277(9) 1 d D . P A 2
C50D C 0.9566(7) 1.0283(8) 0.6851(7) 0.077(2) Uani 0.4277(9) 1 d D . P A 2
H50D H 1.013917 1.079030 0.712027 0.116 Uiso 0.4277(9) 1 calc R U P A 2
H50E H 0.903763 1.046818 0.658652 0.116 Uiso 0.4277(9) 1 calc R U P A 2
H50F H 0.958872 0.974361 0.642016 0.116 Uiso 0.4277(9) 1 calc R U P A 2
C51D C 1.0278(11) 0.9766(12) 0.7931(7) 0.076(2) Uani 0.4277(9) 1 d D . P A 2
H51D H 1.084638 1.028649 0.822915 0.114 Uiso 0.4277(9) 1 calc R U P A 2
H51E H 1.032706 0.924781 0.750103 0.114 Uiso 0.4277(9) 1 calc R U P A 2
H51F H 1.018860 0.958239 0.833528 0.114 Uiso 0.4277(9) 1 calc R U P A 2
C52D C 0.9395(14) 1.0861(12) 0.8171(8) 0.083(3) Uani 0.4277(9) 1 d D . P A 2
H52D H 0.992648 1.140111 0.840381 0.125 Uiso 0.4277(9) 1 calc R U P A 2
H52E H 0.939589 1.072241 0.862513 0.125 Uiso 0.4277(9) 1 calc R U P A 2
H52F H 0.882178 1.098900 0.791068 0.125 Uiso 0.4277(9) 1 calc R U P A 2
C40D C 0.5609(3) 0.7475(3) 0.4406(3) 0.0377(6) Uani 0.4277(9) 1 d D . P A 2
H40D H 0.548841 0.710709 0.465945 0.045 Uiso 0.4277(9) 1 calc R U P A 2
C41D C 0.6398(4) 0.8183(4) 0.4906(3) 0.0353(7) Uani 0.4277(9) 1 d D . P A 2
C42D C 0.6569(10) 0.8894(11) 0.4654(14) 0.0339(16) Uani 0.4277(9) 1 d D . P A 2
N4D N 0.6863(6) 0.9400(7) 0.4458(5) 0.0590(11) Uani 0.4277(9) 1 d D . P A 2
C32D C 0.4908(4) 0.7171(4) 0.3552(3) 0.0364(7) Uani 0.4277(9) 1 d D . P A 2
C31D C 0.4091(4) 0.6498(4) 0.3268(4) 0.0354(6) Uani 0.4277(9) 1 d D . P A 2
H31D H 0.401229 0.629343 0.364708 0.043 Uiso 0.4277(9) 1 calc R U P A 2
C30D C 0.3389(4) 0.6116(4) 0.2448(3) 0.0373(7) Uani 0.4277(9) 1 d D . P A 2
C35D C 0.3525(6) 0.6421(9) 0.1901(5) 0.0437(11) Uani 0.4277(9) 1 d D . P A 2
H35D H 0.305728 0.615555 0.133294 0.052 Uiso 0.4277(9) 1 calc R U P A 2
C34D C 0.4319(10) 0.7099(15) 0.2157(8) 0.0422(12) Uani 0.4277(9) 1 d D . P A 2
C33D C 0.5015(6) 0.7466(7) 0.2976(5) 0.0409(10) Uani 0.4277(9) 1 d D . P A 2
H33D H 0.556911 0.792086 0.315422 0.049 Uiso 0.4277(9) 1 calc R U P A 2
C36D C 0.4437(15) 0.7470(15) 0.1557(11) 0.0533(15) Uani 0.4277(9) 1 d D . P A 2
C37D C 0.3701(13) 0.7964(11) 0.1396(9) 0.075(2) Uani 0.4277(9) 1 d D . P A 2
H37D H 0.363444 0.810213 0.092675 0.112 Uiso 0.4277(9) 1 d R U P A 2
H37E H 0.381995 0.852841 0.189016 0.112 Uiso 0.4277(9) 1 d R U P A 2
H37F H 0.312983 0.750807 0.123219 0.112 Uiso 0.4277(9) 1 d R U P A 2
C38D C 0.4205(19) 0.6634(17) 0.0727(17) 0.076(3) Uani 0.4277(9) 1 d D . P A 2
H38D H 0.429651 0.676129 0.029736 0.114 Uiso 0.4277(9) 1 d R U P A 2
H38E H 0.357225 0.623062 0.048015 0.114 Uiso 0.4277(9) 1 d R U P A 2
H38F H 0.464558 0.633057 0.093396 0.114 Uiso 0.4277(9) 1 d R U P A 2
C39D C 0.5389(19) 0.815(2) 0.189(2) 0.072(2) Uani 0.4277(9) 1 d D . P A 2
H39D H 0.538056 0.832793 0.145530 0.108 Uiso 0.4277(9) 1 d R U P A 2
H39E H 0.589218 0.788456 0.203696 0.108 Uiso 0.4277(9) 1 d R U P A 2
H39F H 0.548583 0.868798 0.239232 0.108 Uiso 0.4277(9) 1 d R U P A 2
C27D C 0.2382(3) 0.5002(3) 0.2621(3) 0.0394(6) Uani 0.4277(9) 1 d D . P A 2
H27D H 0.286148 0.526936 0.318406 0.047 Uiso 0.4277(9) 1 calc R U P A 2
C28D C 0.2535(4) 0.5382(4) 0.2153(4) 0.0409(7) Uani 0.4277(9) 1 d D . P A 2
C29D C 0.179(2) 0.514(3) 0.1327(14) 0.055(3) Uani 0.4277(9) 1 d D . P A 2
N3D N 0.1310(7) 0.4918(10) 0.0633(7) 0.0940(17) Uani 0.4277(9) 1 d D . P A 2
C19D C 0.1617(3) 0.4255(4) 0.2425(4) 0.0389(7) Uani 0.4277(9) 1 d D . P A 2
C18D C 0.1663(3) 0.4091(4) 0.3095(3) 0.0370(6) Uani 0.4277(9) 1 d D . P A 2
H18D H 0.217371 0.446971 0.363637 0.044 Uiso 0.4277(9) 1 calc R U P A 2
C17D C 0.0988(3) 0.3391(3) 0.3007(3) 0.0362(6) Uani 0.4277(9) 1 d D . P A 2
C22D C 0.0243(6) 0.2845(8) 0.2210(5) 0.0450(10) Uani 0.4277(9) 1 d D . P A 2
H22D H -0.023310 0.237702 0.213596 0.054 Uiso 0.4277(9) 1 calc R U P A 2
C21D C 0.0189(12) 0.2979(13) 0.1522(7) 0.0477(12) Uani 0.4277(9) 1 d D . P A 2
C20D C 0.0866(6) 0.3685(7) 0.1635(4) 0.0464(10) Uani 0.4277(9) 1 d D . P A 2
H20D H 0.081651 0.378184 0.116483 0.056 Uiso 0.4277(9) 1 calc R U P A 2
C23D C -0.0592(11) 0.2328(12) 0.0616(9) 0.0652(13) Uani 0.4277(9) 1 d D . P A 2
C24D C -0.1451(13) 0.2059(16) 0.0752(15) 0.096(3) Uani 0.4277(9) 1 d D . P A 2
H24D H -0.201719 0.183456 0.022263 0.144 Uiso 0.4277(9) 1 calc R U P A 2
H24E H -0.146395 0.259953 0.118938 0.144 Uiso 0.4277(9) 1 calc R U P A 2
H24F H -0.141003 0.157427 0.092946 0.144 Uiso 0.4277(9) 1 calc R U P A 2
C25D C -0.0336(13) 0.1404(13) 0.0286(15) 0.096(3) Uani 0.4277(9) 1 d D . P A 2
H25D H -0.080420 0.098365 -0.029488 0.144 Uiso 0.4277(9) 1 calc R U P A 2
H25E H -0.031742 0.111145 0.064909 0.144 Uiso 0.4277(9) 1 calc R U P A 2
H25F H 0.027108 0.155068 0.029970 0.144 Uiso 0.4277(9) 1 calc R U P A 2
C26D C -0.088(3) 0.258(3) -0.013(2) 0.072(2) Uani 0.4277(9) 1 d D . P A 2
H26D H -0.141166 0.208304 -0.062944 0.108 Uiso 0.4277(9) 1 calc R U P A 2
H26E H -0.036201 0.268220 -0.025785 0.108 Uiso 0.4277(9) 1 calc R U P A 2
H26F H -0.105217 0.314939 0.003264 0.108 Uiso 0.4277(9) 1 calc R U P A 2
C14D C 0.1880(3) 0.3434(3) 0.4396(3) 0.0363(5) Uani 0.4277(9) 1 d D . P A 2
H14D H 0.240593 0.370816 0.436737 0.044 Uiso 0.4277(9) 1 calc R U P A 2
C15D C 0.1067(4) 0.3210(5) 0.3720(4) 0.0345(7) Uani 0.4277(9) 1 d D . P A 2
C16D C 0.0225(8) 0.270(2) 0.365(2) 0.040(2) Uani 0.4277(9) 1 d D . P A 2
N2D N -0.0480(5) 0.2431(8) 0.3609(5) 0.0726(12) Uani 0.4277(9) 1 d D . P A 2
C6D C 0.2097(4) 0.3334(3) 0.5159(3) 0.0314(6) Uani 0.4277(9) 1 d D . P A 2
C5D C 0.2947(3) 0.3909(3) 0.5844(3) 0.0338(6) Uani 0.4277(9) 1 d D . P A 2
H5D H 0.334908 0.430839 0.577419 0.041 Uiso 0.4277(9) 1 calc R U P A 2
C4D C 0.3230(3) 0.3920(3) 0.6628(3) 0.0354(6) Uani 0.4277(9) 1 d D . P A 2
C9D C 0.2658(5) 0.3307(5) 0.6719(4) 0.0394(9) Uani 0.4277(9) 1 d D . P A 2
H9D H 0.284015 0.330497 0.724962 0.047 Uiso 0.4277(9) 1 calc R U P A 2
C8D C 0.1815(9) 0.2694(11) 0.6033(7) 0.0340(10) Uani 0.4277(9) 1 d D . P A 2
C7D C 0.1541(4) 0.2714(6) 0.5269(5) 0.0349(9) Uani 0.4277(9) 1 d D . P A 2
H7D H 0.096436 0.229978 0.480685 0.042 Uiso 0.4277(9) 1 calc R U P A 2
C10D C 0.1164(11) 0.1995(11) 0.6111(11) 0.0386(7) Uani 0.4277(9) 1 d D . P A 2
C11D C 0.0197(16) 0.140(2) 0.5426(17) 0.060(2) Uani 0.4277(9) 1 d D . P A 2
H11D H -0.009650 0.104216 0.562323 0.090 Uiso 0.4277(9) 1 calc R U P A 2
H11E H 0.022679 0.099008 0.492039 0.090 Uiso 0.4277(9) 1 calc R U P A 2
H11F H -0.016641 0.179936 0.529018 0.090 Uiso 0.4277(9) 1 calc R U P A 2
C12D C 0.1094(13) 0.2620(18) 0.6885(12) 0.0508(18) Uani 0.4277(9) 1 d D . P A 2
H12D H 0.075282 0.224784 0.704439 0.076 Uiso 0.4277(9) 1 calc R U P A 2
H12E H 0.076727 0.304288 0.675824 0.076 Uiso 0.4277(9) 1 calc R U P A 2
H12F H 0.171663 0.297417 0.735198 0.076 Uiso 0.4277(9) 1 calc R U P A 2
C13D C 0.1710(14) 0.1389(13) 0.6332(9) 0.056(2) Uani 0.4277(9) 1 d D . P A 2
H13D H 0.138450 0.100457 0.649325 0.085 Uiso 0.4277(9) 1 calc R U P A 2
H13E H 0.232240 0.177110 0.680486 0.085 Uiso 0.4277(9) 1 calc R U P A 2
H13F H 0.177835 0.099437 0.584225 0.085 Uiso 0.4277(9) 1 calc R U P A 2
N6 N 0.26205(14) 0.80639(13) 0.53858(14) 0.0491(4) Uani 1 1 d . . . . .
C66 C 0.23873(18) 0.87484(16) 0.60047(18) 0.0545(6) Uani 1 1 d D . . . .
H66A H 0.265877 0.936968 0.608709 0.065 Uiso 1 1 calc R U . . .
H66B H 0.170700 0.861150 0.574668 0.065 Uiso 1 1 calc R U . . .
C67 C 0.2708(2) 0.8775(2) 0.68587(18) 0.0630(7) Uani 1 1 d D . . . .
H67A H 0.338689 0.890456 0.712632 0.076 Uiso 1 1 calc R U . . .
H67B H 0.241623 0.816924 0.679368 0.076 Uiso 1 1 calc R U . . .
C68 C 0.2450(2) 0.9520(2) 0.7422(2) 0.0800(9) Uani 1 1 d D . . . .
H68A H 0.277309 1.012765 0.751120 0.096 Uiso 1 1 calc R U . . .
H68B H 0.177640 0.941152 0.713180 0.096 Uiso 1 1 calc R U . . .
C69 C 0.2702(4) 0.9533(4) 0.8263(3) 0.1179(16) Uani 1 1 d D . . . .
H69A H 0.255830 1.004136 0.861392 0.177 Uiso 1 1 calc R U . . .
H69B H 0.336444 0.961644 0.854383 0.177 Uiso 1 1 calc R U . . .
H69C H 0.234652 0.894949 0.818053 0.177 Uiso 1 1 calc R U . . .
C70 C 0.21829(18) 0.70797(15) 0.51875(17) 0.0510(5) Uani 1 1 d D . . . .
H70A H 0.240013 0.666589 0.482050 0.061 Uiso 1 1 calc R U . . .
H70B H 0.241421 0.703323 0.572225 0.061 Uiso 1 1 calc R U . . .
C71 C 0.11421(19) 0.67328(17) 0.4764(2) 0.0591(6) Uani 1 1 d D . . . .
H71A H 0.089305 0.680010 0.424050 0.071 Uiso 1 1 calc R U . . .
H71B H 0.090947 0.709928 0.514415 0.071 Uiso 1 1 calc R U . . .
C72 C 0.0818(2) 0.57207(18) 0.4554(2) 0.0699(8) Uani 1 1 d D . . . .
H72A H 0.108234 0.536630 0.419937 0.084 Uiso 1 1 calc R U . . .
H72B H 0.105393 0.566376 0.508303 0.084 Uiso 1 1 calc R U . . .
C73 C -0.0224(3) 0.5313(2) 0.4092(3) 0.0893(11) Uani 1 1 d D . . . .
H73A H -0.040107 0.469096 0.403303 0.134 Uiso 1 1 calc R U . . .
H73B H -0.045448 0.528555 0.353131 0.134 Uiso 1 1 calc R U . . .
H73C H -0.049339 0.569826 0.441295 0.134 Uiso 1 1 calc R U . . .
C74 C 0.2262(2) 0.8190(2) 0.45963(19) 0.0636(7) Uani 1 1 d D . . . .
H74A H 0.254538 0.883981 0.475350 0.076 Uiso 1 1 calc R U . . .
H74B H 0.158592 0.807263 0.437748 0.076 Uiso 1 1 calc R U . . .
C75 C 0.2445(3) 0.7581(3) 0.3890(2) 0.0975(12) Uani 1 1 d D . . . .
H75C H 0.212107 0.691945 0.365688 0.117 Uiso 0.450(5) 1 calc R U P B 2
H75D H 0.311337 0.768431 0.405789 0.117 Uiso 0.450(5) 1 calc R U P B 2
H75A H 0.311641 0.766193 0.413433 0.117 Uiso 0.550(5) 1 calc R U P B 1
H75B H 0.212381 0.693554 0.371677 0.117 Uiso 0.550(5) 1 calc R U P B 1
C76 C 0.2191(6) 0.7687(5) 0.3116(4) 0.0894(16) Uani 0.550(5) 1 d D . P B 1
H76A H 0.157855 0.778551 0.293172 0.107 Uiso 0.550(5) 1 calc R U P B 1
H76B H 0.216274 0.713104 0.265460 0.107 Uiso 0.550(5) 1 calc R U P B 1
C77 C 0.2951(7) 0.8535(6) 0.3338(6) 0.118(2) Uani 0.550(5) 1 d D . P B 1
H77A H 0.352807 0.838599 0.341811 0.178 Uiso 0.550(5) 1 calc R U P B 1
H77B H 0.304992 0.905087 0.385968 0.178 Uiso 0.550(5) 1 calc R U P B 1
H77C H 0.275677 0.870479 0.287765 0.178 Uiso 0.550(5) 1 calc R U P B 1
C76D C 0.1969(8) 0.8013(7) 0.3247(5) 0.0894(16) Uani 0.450(5) 1 d D . P B 2
H76C H 0.129209 0.784520 0.304882 0.107 Uiso 0.450(5) 1 calc R U P B 2
H76D H 0.223160 0.869205 0.353976 0.107 Uiso 0.450(5) 1 calc R U P B 2
C77D C 0.2180(10) 0.7612(8) 0.2514(7) 0.118(2) Uani 0.450(5) 1 d D . P B 2
H77D H 0.284481 0.769791 0.272575 0.178 Uiso 0.450(5) 1 calc R U P B 2
H77E H 0.199697 0.792244 0.216130 0.178 Uiso 0.450(5) 1 calc R U P B 2
H77F H 0.183578 0.695330 0.217824 0.178 Uiso 0.450(5) 1 calc R U P B 2
C78 C 0.36595(18) 0.82226(18) 0.57527(19) 0.0566(6) Uani 1 1 d D . . . .
H78A H 0.386387 0.814655 0.627273 0.068 Uiso 1 1 calc R U . . .
H78B H 0.377925 0.773890 0.534348 0.068 Uiso 1 1 calc R U . . .
C79 C 0.4246(2) 0.9151(2) 0.5965(2) 0.0729(8) Uani 1 1 d D . . . .
H79C H 0.407138 0.922318 0.544424 0.087 Uiso 0.506(5) 1 calc R U P C 2
H79D H 0.412237 0.964247 0.636402 0.087 Uiso 0.506(5) 1 calc R U P C 2
H79A H 0.401794 0.926683 0.546680 0.087 Uiso 0.494(5) 1 calc R U P C 1
H79B H 0.420465 0.964221 0.643108 0.087 Uiso 0.494(5) 1 calc R U P C 1
C80 C 0.5239(7) 0.9158(15) 0.6225(15) 0.099(2) Uani 0.494(5) 1 d D . P C 1
H80A H 0.526116 0.862889 0.577458 0.118 Uiso 0.494(5) 1 calc R U P C 1
H80B H 0.546863 0.907913 0.674347 0.118 Uiso 0.494(5) 1 calc R U P C 1
C81 C 0.5875(5) 1.0037(6) 0.6389(7) 0.120(4) Uani 0.494(5) 1 d D . P C 1
H81A H 0.650445 0.999871 0.654683 0.180 Uiso 0.494(5) 1 calc R U P C 1
H81B H 0.587542 1.056285 0.684987 0.180 Uiso 0.494(5) 1 calc R U P C 1
H81C H 0.565558 1.011793 0.587725 0.180 Uiso 0.494(5) 1 calc R U P C 1
C80D C 0.5267(7) 0.9255(15) 0.6354(13) 0.099(2) Uani 0.506(5) 1 d D . P C 2
H80C H 0.538388 0.876267 0.595027 0.118 Uiso 0.506(5) 1 calc R U P C 2
H80D H 0.561874 0.985205 0.644558 0.118 Uiso 0.506(5) 1 calc R U P C 2
C81D C 0.5622(7) 0.9213(7) 0.7176(6) 0.113(3) Uani 0.506(5) 1 d D . P C 2
H81D H 0.629571 0.949531 0.748483 0.170 Uiso 0.506(5) 1 calc R U P C 2
H81E H 0.546441 0.856910 0.706696 0.170 Uiso 0.506(5) 1 calc R U P C 2
H81F H 0.533916 0.954598 0.751287 0.170 Uiso 0.506(5) 1 calc R U P C 2
P1 P 0.41268(3) 0.57906(3) 0.51895(3) 0.03720(15) Uani 1 1 d . . . . .
O1 O 0.38066(10) 0.47126(10) 0.47454(12) 0.0518(4) Uani 1 1 d . . . . .
H1O H 0.424955 0.452946 0.470594 0.078 Uiso 1 1 calc R U . . .
O2 O 0.36169(13) 0.61373(12) 0.46013(10) 0.0535(4) Uani 1 1 d . . . . .
O3 O 0.51630(11) 0.61550(11) 0.56281(12) 0.0587(5) Uani 1 1 d . . . . .
C82 C 0.37222(16) 0.60386(15) 0.59822(15) 0.0449(5) Uani 1 1 d . . . . .
H82 H 0.310576 0.570407 0.580878 0.054 Uiso 1 1 calc R U . . .
C83 C 0.42129(18) 0.66412(17) 0.67727(16) 0.0512(5) Uani 1 1 d . . . . .
H83 H 0.483122 0.696346 0.693948 0.061 Uiso 1 1 calc R U . . .
C84 C 0.3905(2) 0.6876(2) 0.74388(17) 0.0598(6) Uani 1 1 d . . . . .
C85 C 0.2995(3) 0.6530(3) 0.7271(2) 0.0842(10) Uani 1 1 d . . . . .
H85 H 0.254099 0.612992 0.670648 0.101 Uiso 1 1 calc R U . . .
C86 C 0.2742(3) 0.6762(4) 0.7916(3) 0.1047(14) Uani 1 1 d . . . . .
H86 H 0.211520 0.653716 0.779356 0.126 Uiso 1 1 calc R U . . .
C87 C 0.3402(3) 0.7316(4) 0.8733(2) 0.1021(13) Uani 1 1 d . . . . .
H87 H 0.323226 0.746921 0.917688 0.123 Uiso 1 1 calc R U . . .
C88 C 0.4295(3) 0.7649(3) 0.8913(2) 0.0979(12) Uani 1 1 d . . . . .
H88 H 0.474813 0.803472 0.948164 0.118 Uiso 1 1 calc R U . . .
C89 C 0.4547(3) 0.7425(3) 0.8264(2) 0.0782(9) Uani 1 1 d . . . . .
H89 H 0.517512 0.765785 0.839533 0.094 Uiso 1 1 calc R U . . .
N7 N 0.5229(9) 0.9695(9) 0.8146(7) 0.170(3) Uiso 0.494(5) 1 d D U P C 1
C90 C 0.5602(12) 0.9868(11) 0.8817(7) 0.166(2) Uiso 0.494(5) 1 d D U P C 1
C91 C 0.6123(12) 0.9991(13) 0.9691(7) 0.166(2) Uiso 0.494(5) 1 d D U P C 1
H91A H 0.673875 1.043846 0.996468 0.249 Uiso 0.494(5) 1 calc R U P C 1
H91B H 0.618478 0.940067 0.966893 0.249 Uiso 0.494(5) 1 calc R U P C 1
H91C H 0.578744 1.021622 1.001498 0.249 Uiso 0.494(5) 1 calc R U P C 1
N7D N 0.6626(8) 0.9699(9) 0.9451(8) 0.166(2) Uiso 0.506(5) 1 d D U P C 2
C90D C 0.6038(9) 0.9973(12) 0.9363(11) 0.166(2) Uiso 0.506(5) 1 d D U P C 2
C91D C 0.5237(8) 1.0329(10) 0.9293(10) 0.163(2) Uiso 0.506(5) 1 d D U P C 2
H91D H 0.492877 1.029443 0.873241 0.244 Uiso 0.506(5) 1 calc R U P C 2
H91E H 0.545567 1.097025 0.972543 0.244 Uiso 0.506(5) 1 calc R U P C 2
H91F H 0.479823 0.995643 0.937636 0.244 Uiso 0.506(5) 1 calc R U P C 2
N8 N -0.0129(5) 0.4225(6) 0.7742(5) 0.1222(14) Uiso 0.612(5) 1 d D U P D 1
C92 C 0.0603(5) 0.4650(6) 0.8139(5) 0.1222(14) Uiso 0.612(5) 1 d D U P D 1
C93 C 0.1603(5) 0.5118(6) 0.8747(5) 0.1136(18) Uiso 0.612(5) 1 d D U P D 1
H93A H 0.197479 0.497926 0.844458 0.170 Uiso 0.612(5) 1 calc R U P D 1
H93B H 0.177256 0.489683 0.917414 0.170 Uiso 0.612(5) 1 calc R U P D 1
H93C H 0.171999 0.578364 0.902382 0.170 Uiso 0.612(5) 1 calc R U P D 1
N8D N -0.0386(9) 0.4164(9) 0.7299(9) 0.1222(14) Uiso 0.388(5) 1 d . U P D 2
C92D C -0.0216(11) 0.3904(12) 0.7886(11) 0.1222(14) Uiso 0.388(5) 1 d . U P D 2
C93D C 0.0068(11) 0.4009(11) 0.8682(10) 0.1263(19) Uiso 0.388(5) 1 d . U P D 2
H93D H 0.052400 0.461850 0.908435 0.189 Uiso 0.388(5) 1 calc R U P D 2
H93E H 0.035019 0.353442 0.873890 0.189 Uiso 0.388(5) 1 calc R U P D 2
H93F H -0.046412 0.394968 0.879951 0.189 Uiso 0.388(5) 1 calc R U P D 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
C1 C2 1.330(5) . ?
C1 C4 1.462(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.461(7) . ?
C2 C58 1.499(5) . ?
C3 N1 1.160(8) . ?
C4 C5 1.387(5) . ?
C4 C9 1.413(5) . ?
C5 C6 1.389(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.401(5) . ?
C6 C15 1.505(5) . ?
C7 C8 1.397(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(7) . ?
C8 C10 1.548(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.535(12) . ?
C10 C13 1.540(12) . ?
C10 C12 1.555(12) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.337(5) . ?
C14 C17 1.453(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.448(8) . ?
C16 N2 1.143(8) . ?
C17 C18 1.404(5) . ?
C17 C22 1.413(6) . ?
C18 C19 1.385(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(6) . ?
C19 C28 1.500(5) . ?
C20 C21 1.398(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(7) . ?
C21 C23 1.552(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.483(12) . ?
C23 C26 1.487(13) . ?
C23 C25 1.508(14) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.338(5) . ?
C27 C30 1.455(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.447(9) . ?
C29 N3 1.143(10) . ?
C30 C31 1.388(5) . ?
C30 C35 1.408(6) . ?
C31 C32 1.394(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.405(6) . ?
C32 C41 1.480(5) . ?
C33 C34 1.383(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(8) . ?
C34 C36 1.548(8) . ?
C35 H35 0.9500 . ?
C36 C39 1.517(15) . ?
C36 C37 1.525(13) . ?
C36 C38 1.526(12) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.354(5) . ?
C40 C43 1.450(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.450(7) . ?
C42 N4 1.147(8) . ?
C43 C44 1.399(4) . ?
C43 C48 1.411(5) . ?
C44 C45 1.392(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.388(5) . ?
C45 C54 1.476(5) . ?
C46 C47 1.397(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.388(7) . ?
C47 C49 1.534(8) . ?
C48 H48 0.9500 . ?
C49 C52 1.521(11) . ?
C49 C50 1.528(10) . ?
C49 C51 1.545(10) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.343(5) . ?
C53 C56 1.456(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.442(7) . ?
C55 N5 1.147(7) . ?
C56 C57 1.383(5) . ?
C56 C61 1.402(6) . ?
C57 C58 1.395(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.389(6) . ?
C59 C60 1.386(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.390(8) . ?
C60 C62 1.552(8) . ?
C61 H61 0.9500 . ?
C62 C64 1.519(9) . ?
C62 C63 1.553(8) . ?
C62 C65 1.563(10) . ?
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 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C1D C2D 1.345(6) . ?
C1D C58D 1.460(6) . ?
C1D H1D 0.9500 . ?
C2D C3D 1.447(9) . ?
C2D C4D 1.492(7) . ?
C3D N1D 1.169(10) . ?
C58D C57D 1.375(6) . ?
C58D C59D 1.404(8) . ?
C57D C56D 1.391(6) . ?
C57D H57D 0.9500 . ?
C56D C61D 1.393(8) . ?
C56D C54D 1.495(7) . ?
C61D C60D 1.393(11) . ?
C61D H61D 0.9500 . ?
C60D C59D 1.370(10) . ?
C60D C62D 1.551(11) . ?
C59D H59D 0.9500 . ?
C62D C64D 1.487(12) . ?
C62D C65D 1.506(12) . ?
C62D C63D 1.537(11) . ?
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 H65D 0.9800 . ?
C65D H65E 0.9800 . ?
C65D H65F 0.9800 . ?
C53D C54D 1.304(6) . ?
C53D C45D 1.454(6) . ?
C53D H53D 0.9500 . ?
C54D C55D 1.452(9) . ?
C55D N5D 1.127(9) . ?
C45D C44D 1.392(6) . ?
C45D C46D 1.418(7) . ?
C44D C43D 1.375(6) . ?
C44D H44D 0.9500 . ?
C43D C48D 1.384(8) . ?
C43D C41D 1.488(7) . ?
C48D C47D 1.388(10) . ?
C48D H48D 0.9500 . ?
C47D C46D 1.387(10) . ?
C47D C49D 1.540(11) . ?
C46D H46D 0.9500 . ?
C49D C52D 1.512(13) . ?
C49D C51D 1.516(13) . ?
C49D C50D 1.518(13) . ?
C50D H50D 0.9800 . ?
C50D H50E 0.9800 . ?
C50D H50F 0.9800 . ?
C51D H51D 0.9800 . ?
C51D H51E 0.9800 . ?
C51D H51F 0.9800 . ?
C52D H52D 0.9800 . ?
C52D H52E 0.9800 . ?
C52D H52F 0.9800 . ?
C40D C41D 1.342(6) . ?
C40D C32D 1.448(6) . ?
C40D H40D 0.9500 . ?
C41D C42D 1.457(9) . ?
C42D N4D 1.154(10) . ?
C32D C31D 1.392(6) . ?
C32D C33D 1.418(8) . ?
C31D C30D 1.387(6) . ?
C31D H31D 0.9500 . ?
C30D C35D 1.394(9) . ?
C30D C28D 1.484(7) . ?
C35D C34D 1.385(10) . ?
C35D H35D 0.9500 . ?
C34D C33D 1.385(10) . ?
C34D C36D 1.548(11) . ?
C33D H33D 0.9500 . ?
C36D C38D 1.535(17) . ?
C36D C39D 1.535(18) . ?
C36D C37D 1.545(18) . ?
C37D H37D 0.9800 . ?
C37D H37E 0.9800 . ?
C37D H37F 0.9800 . ?
C38D H38D 0.9800 . ?
C38D H38E 0.9800 . ?
C38D H38F 0.9800 . ?
C39D H39D 0.9800 . ?
C39D H39E 0.9800 . ?
C39D H39F 0.9800 . ?
C27D C28D 1.344(6) . ?
C27D C19D 1.459(6) . ?
C27D H27D 0.9500 . ?
C28D C29D 1.456(11) . ?
C29D N3D 1.146(11) . ?
C19D C18D 1.387(7) . ?
C19D C20D 1.395(8) . ?
C18D C17D 1.403(6) . ?
C18D H18D 0.9500 . ?
C17D C22D 1.392(9) . ?
C17D C15D 1.469(7) . ?
C22D C21D 1.392(10) . ?
C22D H22D 0.9500 . ?
C21D C20D 1.388(10) . ?
C21D C23D 1.553(11) . ?
C20D H20D 0.9500 . ?
C23D C24D 1.562(17) . ?
C23D C26D 1.565(18) . ?
C23D C25D 1.595(17) . ?
C24D H24D 0.9800 . ?
C24D H24E 0.9800 . ?
C24D H24F 0.9800 . ?
C25D H25D 0.9800 . ?
C25D H25E 0.9800 . ?
C25D H25F 0.9800 . ?
C26D H26D 0.9800 . ?
C26D H26E 0.9800 . ?
C26D H26F 0.9800 . ?
C14D C15D 1.351(7) . ?
C14D C6D 1.451(6) . ?
C14D H14D 0.9500 . ?
C15D C16D 1.452(10) . ?
C16D N2D 1.144(11) . ?
C6D C5D 1.390(6) . ?
C6D C7D 1.406(7) . ?
C5D C4D 1.393(6) . ?
C5D H5D 0.9500 . ?
C4D C9D 1.391(7) . ?
C9D C8D 1.397(9) . ?
C9D H9D 0.9500 . ?
C8D C7D 1.381(9) . ?
C8D C10D 1.553(11) . ?
C7D H7D 0.9500 . ?
C10D C13D 1.501(16) . ?
C10D C11D 1.510(17) . ?
C10D C12D 1.516(17) . ?
C11D H11D 0.9800 . ?
C11D H11E 0.9800 . ?
C11D H11F 0.9800 . ?
C12D H12D 0.9800 . ?
C12D H12E 0.9800 . ?
C12D H12F 0.9800 . ?
C13D H13D 0.9800 . ?
C13D H13E 0.9800 . ?
C13D H13F 0.9800 . ?
N6 C66 1.511(3) . ?
N6 C74 1.513(3) . ?
N6 C78 1.523(3) . ?
N6 C70 1.525(3) . ?
C66 C67 1.505(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.529(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.501(6) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.505(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.529(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.512(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.517(5) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.471(6) . ?
C75 C76D 1.652(8) . ?
C75 H75C 0.9900 . ?
C75 H75D 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.546(10) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C76D C77D 1.503(9) . ?
C76D H76C 0.9900 . ?
C76D H76D 0.9900 . ?
C77D H77D 0.9800 . ?
C77D H77E 0.9800 . ?
C77D H77F 0.9800 . ?
C78 C79 1.514(4) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.512(11) . ?
C79 C80D 1.513(10) . ?
C79 H79C 0.9900 . ?
C79 H79D 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.519(15) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C80D C81D 1.497(16) . ?
C80D H80C 0.9900 . ?
C80D H80D 0.9900 . ?
C81D H81D 0.9800 . ?
C81D H81E 0.9800 . ?
C81D H81F 0.9800 . ?
P1 O2 1.4859(17) . ?
P1 O3 1.4992(17) . ?
P1 O1 1.5674(15) . ?
P1 C82 1.810(2) . ?
O1 H1O 0.8400 . ?
C82 C83 1.302(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.482(3) . ?
C83 H83 0.9500 . ?
C84 C89 1.371(5) . ?
C84 C85 1.392(5) . ?
C85 C86 1.386(4) . ?
C85 H85 0.9500 . ?
C86 C87 1.369(6) . ?
C86 H86 0.9500 . ?
C87 C88 1.353(6) . ?
C87 H87 0.9500 . ?
C88 C89 1.391(5) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
N7 C90 1.1005(10) . ?
C90 C91 1.4901(10) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
N7D C90D 1.1007(10) . ?
C90D C91D 1.4898(10) . ?
C91D H91D 0.9800 . ?
C91D H91E 0.9800 . ?
C91D H91F 0.9800 . ?
N8 C92 1.1011(10) . ?
C92 C93 1.4910(10) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
N8D C92D 1.30(2) . ?
C92D C93D 1.36(2) . ?
C93D H93D 0.9800 . ?
C93D H93E 0.9800 . ?
C93D H93F 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
C2 C1 C4 129.7(3) . . ?
C2 C1 H1 115.1 . . ?
C4 C1 H1 115.1 . . ?
C1 C2 C3 122.0(6) . . ?
C1 C2 C58 125.5(4) . . ?
C3 C2 C58 110.6(6) . . ?
N1 C3 C2 171.5(10) . . ?
C5 C4 C9 118.9(3) . . ?
C5 C4 C1 117.0(3) . . ?
C9 C4 C1 124.1(4) . . ?
C4 C5 C6 121.9(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C7 117.7(3) . . ?
C5 C6 C15 120.0(3) . . ?
C7 C6 C15 122.3(3) . . ?
C8 C7 C6 122.4(4) . . ?
C8 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
C9 C8 C7 118.1(5) . . ?
C9 C8 C10 116.8(7) . . ?
C7 C8 C10 124.9(7) . . ?
C8 C9 C4 120.8(5) . . ?
C8 C9 H9 119.6 . . ?
C4 C9 H9 119.6 . . ?
C11 C10 C13 109.9(11) . . ?
C11 C10 C8 103.6(14) . . ?
C13 C10 C8 116.2(11) . . ?
C11 C10 C12 106.8(10) . . ?
C13 C10 C12 108.6(9) . . ?
C8 C10 C12 111.2(12) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C17 131.2(3) . . ?
C15 C14 H14 114.4 . . ?
C17 C14 H14 114.4 . . ?
C14 C15 C16 121.4(7) . . ?
C14 C15 C6 123.5(4) . . ?
C16 C15 C6 114.8(7) . . ?
N2 C16 C15 172.9(17) . . ?
C18 C17 C22 118.8(4) . . ?
C18 C17 C14 116.6(3) . . ?
C22 C17 C14 124.4(4) . . ?
C19 C18 C17 122.0(3) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C20 117.3(4) . . ?
C18 C19 C28 121.2(3) . . ?
C20 C19 C28 121.4(4) . . ?
C19 C20 C21 123.0(4) . . ?
C19 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C22 C21 C20 118.4(6) . . ?
C22 C21 C23 118.7(7) . . ?
C20 C21 C23 122.9(7) . . ?
C21 C22 C17 120.5(5) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
C24 C23 C26 111.1(11) . . ?
C24 C23 C25 108.3(10) . . ?
C26 C23 C25 108.3(13) . . ?
C24 C23 C21 112.5(12) . . ?
C26 C23 C21 105.0(15) . . ?
C25 C23 C21 111.6(12) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C30 132.5(4) . . ?
C28 C27 H27 113.8 . . ?
C30 C27 H27 113.8 . . ?
C27 C28 C29 120.6(10) . . ?
C27 C28 C19 123.9(4) . . ?
C29 C28 C19 115.3(10) . . ?
N3 C29 C28 170(3) . . ?
C31 C30 C35 117.6(4) . . ?
C31 C30 C27 116.6(3) . . ?
C35 C30 C27 125.7(4) . . ?
C30 C31 C32 122.0(3) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 H31 119.0 . . ?
C31 C32 C33 118.4(4) . . ?
C31 C32 C41 121.7(3) . . ?
C33 C32 C41 119.9(4) . . ?
C34 C33 C32 121.5(5) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C33 C34 C35 118.4(6) . . ?
C33 C34 C36 123.9(8) . . ?
C35 C34 C36 117.7(8) . . ?
C34 C35 C30 122.1(5) . . ?
C34 C35 H35 119.0 . . ?
C30 C35 H35 119.0 . . ?
C39 C36 C37 108.0(11) . . ?
C39 C36 C38 108.5(11) . . ?
C37 C36 C38 108.6(9) . . ?
C39 C36 C34 109.1(16) . . ?
C37 C36 C34 111.9(12) . . ?
C38 C36 C34 110.7(14) . . ?
C36 C37 H37A 108.5 . . ?
C36 C37 H37B 106.1 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 113.7 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 103.2 . . ?
C36 C38 H38B 110.4 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 114.7 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.8 . . ?
C36 C39 H39B 107.4 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 111.2 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C43 130.8(3) . . ?
C41 C40 H40 114.6 . . ?
C43 C40 H40 114.6 . . ?
C40 C41 C42 119.4(6) . . ?
C40 C41 C32 124.0(3) . . ?
C42 C41 C32 116.4(6) . . ?
N4 C42 C41 168.5(9) . . ?
C44 C43 C48 117.8(3) . . ?
C44 C43 C40 115.1(3) . . ?
C48 C43 C40 127.1(4) . . ?
C45 C44 C43 121.2(3) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C46 C45 C44 119.2(3) . . ?
C46 C45 C54 121.5(3) . . ?
C44 C45 C54 119.3(3) . . ?
C45 C46 C47 121.4(5) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 H46 119.3 . . ?
C48 C47 C46 118.3(6) . . ?
C48 C47 C49 121.2(6) . . ?
C46 C47 C49 120.4(6) . . ?
C47 C48 C43 121.9(5) . . ?
C47 C48 H48 119.0 . . ?
C43 C48 H48 119.0 . . ?
C52 C49 C50 111.5(8) . . ?
C52 C49 C47 106.4(11) . . ?
C50 C49 C47 115.6(8) . . ?
C52 C49 C51 108.2(8) . . ?
C50 C49 C51 105.6(7) . . ?
C47 C49 C51 109.4(8) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C56 130.2(4) . . ?
C54 C53 H53 114.9 . . ?
C56 C53 H53 114.9 . . ?
C53 C54 C55 122.5(6) . . ?
C53 C54 C45 123.7(4) . . ?
C55 C54 C45 113.5(6) . . ?
N5 C55 C54 175.1(11) . . ?
C57 C56 C61 118.8(3) . . ?
C57 C56 C53 117.6(3) . . ?
C61 C56 C53 123.6(4) . . ?
C56 C57 C58 121.0(3) . . ?
C56 C57 H57 119.5 . . ?
C58 C57 H57 119.5 . . ?
C59 C58 C57 118.4(3) . . ?
C59 C58 C2 120.6(4) . . ?
C57 C58 C2 120.9(3) . . ?
C60 C59 C58 122.3(5) . . ?
C60 C59 H59 118.8 . . ?
C58 C59 H59 118.8 . . ?
C59 C60 C61 117.8(6) . . ?
C59 C60 C62 124.8(7) . . ?
C61 C60 C62 117.1(6) . . ?
C60 C61 C56 121.5(5) . . ?
C60 C61 H61 119.3 . . ?
C56 C61 H61 119.3 . . ?
C64 C62 C60 113.7(10) . . ?
C64 C62 C63 106.9(6) . . ?
C60 C62 C63 105.6(6) . . ?
C64 C62 C65 110.9(6) . . ?
C60 C62 C65 112.1(10) . . ?
C63 C62 C65 107.1(6) . . ?
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 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C2D C1D C58D 130.1(5) . . ?
C2D C1D H1D 114.9 . . ?
C58D C1D H1D 114.9 . . ?
C1D C2D C3D 123.3(8) . . ?
C1D C2D C4D 124.2(5) . . ?
C3D C2D C4D 112.3(8) . . ?
N1D C3D C2D 161.5(13) . . ?
C57D C58D C59D 118.2(5) . . ?
C57D C58D C1D 117.7(5) . . ?
C59D C58D C1D 124.0(5) . . ?
C58D C57D C56D 122.2(4) . . ?
C58D C57D H57D 118.9 . . ?
C56D C57D H57D 118.9 . . ?
C57D C56D C61D 117.3(5) . . ?
C57D C56D C54D 122.3(5) . . ?
C61D C56D C54D 120.3(5) . . ?
C56D C61D C60D 122.2(7) . . ?
C56D C61D H61D 118.9 . . ?
C60D C61D H61D 118.9 . . ?
C59D C60D C61D 118.2(8) . . ?
C59D C60D C62D 117.4(9) . . ?
C61D C60D C62D 124.3(9) . . ?
C60D C59D C58D 121.6(7) . . ?
C60D C59D H59D 119.2 . . ?
C58D C59D H59D 119.2 . . ?
C64D C62D C65D 112.8(9) . . ?
C64D C62D C63D 110.8(8) . . ?
C65D C62D C63D 108.1(8) . . ?
C64D C62D C60D 106.4(14) . . ?
C65D C62D C60D 102.9(10) . . ?
C63D C62D C60D 115.7(12) . . ?
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 . . ?
C62D C65D H65D 109.5 . . ?
C62D C65D H65E 109.5 . . ?
H65D C65D H65E 109.5 . . ?
C62D C65D H65F 109.5 . . ?
H65D C65D H65F 109.5 . . ?
H65E C65D H65F 109.5 . . ?
C54D C53D C45D 130.8(5) . . ?
C54D C53D H53D 114.6 . . ?
C45D C53D H53D 114.6 . . ?
C53D C54D C55D 123.8(8) . . ?
C53D C54D C56D 124.3(5) . . ?
C55D C54D C56D 111.7(8) . . ?
N5D C55D C54D 171.8(15) . . ?
C44D C45D C46D 117.7(5) . . ?
C44D C45D C53D 117.0(4) . . ?
C46D C45D C53D 125.4(5) . . ?
C43D C44D C45D 122.8(4) . . ?
C43D C44D H44D 118.6 . . ?
C45D C44D H44D 118.6 . . ?
C44D C43D C48D 117.8(5) . . ?
C44D C43D C41D 120.9(4) . . ?
C48D C43D C41D 121.3(5) . . ?
C43D C48D C47D 122.4(6) . . ?
C43D C48D H48D 118.8 . . ?
C47D C48D H48D 118.8 . . ?
C46D C47D C48D 118.7(8) . . ?
C46D C47D C49D 120.1(9) . . ?
C48D C47D C49D 121.1(9) . . ?
C47D C46D C45D 120.5(7) . . ?
C47D C46D H46D 119.7 . . ?
C45D C46D H46D 119.7 . . ?
C52D C49D C51D 109.7(11) . . ?
C52D C49D C50D 110.4(11) . . ?
C51D C49D C50D 110.0(10) . . ?
C52D C49D C47D 109.9(15) . . ?
C51D C49D C47D 112.1(13) . . ?
C50D C49D C47D 104.6(10) . . ?
C49D C50D H50D 109.5 . . ?
C49D C50D H50E 109.5 . . ?
H50D C50D H50E 109.5 . . ?
C49D C50D H50F 109.5 . . ?
H50D C50D H50F 109.5 . . ?
H50E C50D H50F 109.5 . . ?
C49D C51D H51D 109.5 . . ?
C49D C51D H51E 109.5 . . ?
H51D C51D H51E 109.5 . . ?
C49D C51D H51F 109.5 . . ?
H51D C51D H51F 109.5 . . ?
H51E C51D H51F 109.5 . . ?
C49D C52D H52D 109.5 . . ?
C49D C52D H52E 109.5 . . ?
H52D C52D H52E 109.5 . . ?
C49D C52D H52F 109.5 . . ?
H52D C52D H52F 109.5 . . ?
H52E C52D H52F 109.5 . . ?
C41D C40D C32D 131.6(4) . . ?
C41D C40D H40D 114.2 . . ?
C32D C40D H40D 114.2 . . ?
C40D C41D C42D 119.1(9) . . ?
C40D C41D C43D 124.5(5) . . ?
C42D C41D C43D 115.9(9) . . ?
N4D C42D C41D 165.8(15) . . ?
C31D C32D C33D 118.1(5) . . ?
C31D C32D C40D 116.7(5) . . ?
C33D C32D C40D 125.0(6) . . ?
C30D C31D C32D 122.1(4) . . ?
C30D C31D H31D 118.9 . . ?
C32D C31D H31D 118.9 . . ?
C31D C30D C35D 117.9(5) . . ?
C31D C30D C28D 121.1(5) . . ?
C35D C30D C28D 121.0(5) . . ?
C34D C35D C30D 122.2(7) . . ?
C34D C35D H35D 118.9 . . ?
C30D C35D H35D 118.9 . . ?
C35D C34D C33D 119.0(8) . . ?
C35D C34D C36D 121.6(11) . . ?
C33D C34D C36D 119.4(11) . . ?
C34D C33D C32D 120.7(7) . . ?
C34D C33D H33D 119.7 . . ?
C32D C33D H33D 119.7 . . ?
C38D C36D C39D 110.1(15) . . ?
C38D C36D C37D 109.3(12) . . ?
C39D C36D C37D 108.7(15) . . ?
C38D C36D C34D 107.2(18) . . ?
C39D C36D C34D 116(2) . . ?
C37D C36D C34D 105.2(16) . . ?
C36D C37D H37D 110.4 . . ?
C36D C37D H37E 114.3 . . ?
H37D C37D H37E 109.5 . . ?
C36D C37D H37F 103.6 . . ?
H37D C37D H37F 109.5 . . ?
H37E C37D H37F 109.5 . . ?
C36D C38D H38D 116.7 . . ?
C36D C38D H38E 110.6 . . ?
H38D C38D H38E 109.5 . . ?
C36D C38D H38F 100.7 . . ?
H38D C38D H38F 109.5 . . ?
H38E C38D H38F 109.5 . . ?
C36D C39D H39D 108.7 . . ?
C36D C39D H39E 112.6 . . ?
H39D C39D H39E 109.5 . . ?
C36D C39D H39F 107.1 . . ?
H39D C39D H39F 109.5 . . ?
H39E C39D H39F 109.5 . . ?
C28D C27D C19D 131.9(5) . . ?
C28D C27D H27D 114.0 . . ?
C19D C27D H27D 114.0 . . ?
C27D C28D C29D 119.2(13) . . ?
C27D C28D C30D 124.6(5) . . ?
C29D C28D C30D 115.9(14) . . ?
N3D C29D C28D 169(4) . . ?
C18D C19D C20D 117.6(5) . . ?
C18D C19D C27D 115.8(5) . . ?
C20D C19D C27D 126.6(6) . . ?
C19D C18D C17D 122.7(4) . . ?
C19D C18D H18D 118.6 . . ?
C17D C18D H18D 118.6 . . ?
C22D C17D C18D 117.9(5) . . ?
C22D C17D C15D 120.3(5) . . ?
C18D C17D C15D 121.8(5) . . ?
C21D C22D C17D 120.7(7) . . ?
C21D C22D H22D 119.6 . . ?
C17D C22D H22D 119.6 . . ?
C20D C21D C22D 119.8(8) . . ?
C20D C21D C23D 118.7(10) . . ?
C22D C21D C23D 121.5(10) . . ?
C21D C20D C19D 121.3(7) . . ?
C21D C20D H20D 119.3 . . ?
C19D C20D H20D 119.3 . . ?
C21D C23D C24D 103.9(14) . . ?
C21D C23D C26D 124(2) . . ?
C24D C23D C26D 109.6(15) . . ?
C21D C23D C25D 107.1(16) . . ?
C24D C23D C25D 105.5(12) . . ?
C26D C23D C25D 105.3(15) . . ?
C23D C24D H24D 109.5 . . ?
C23D C24D H24E 109.5 . . ?
H24D C24D H24E 109.5 . . ?
C23D C24D H24F 109.5 . . ?
H24D C24D H24F 109.5 . . ?
H24E C24D H24F 109.5 . . ?
C23D C25D H25D 109.5 . . ?
C23D C25D H25E 109.5 . . ?
H25D C25D H25E 109.5 . . ?
C23D C25D H25F 109.5 . . ?
H25D C25D H25F 109.5 . . ?
H25E C25D H25F 109.5 . . ?
C23D C26D H26D 109.5 . . ?
C23D C26D H26E 109.5 . . ?
H26D C26D H26E 109.5 . . ?
C23D C26D H26F 109.5 . . ?
H26D C26D H26F 109.5 . . ?
H26E C26D H26F 109.5 . . ?
C15D C14D C6D 131.9(4) . . ?
C15D C14D H14D 114.1 . . ?
C6D C14D H14D 114.1 . . ?
C14D C15D C16D 118.9(10) . . ?
C14D C15D C17D 123.7(5) . . ?
C16D C15D C17D 117.2(11) . . ?
N2D C16D C15D 168(3) . . ?
C5D C6D C7D 117.4(4) . . ?
C5D C6D C14D 115.9(4) . . ?
C7D C6D C14D 126.7(5) . . ?
C6D C5D C4D 122.3(4) . . ?
C6D C5D H5D 118.8 . . ?
C4D C5D H5D 118.8 . . ?
C9D C4D C5D 118.8(5) . . ?
C9D C4D C2D 120.0(5) . . ?
C5D C4D C2D 121.3(4) . . ?
C4D C9D C8D 120.3(6) . . ?
C4D C9D H9D 119.9 . . ?
C8D C9D H9D 119.9 . . ?
C7D C8D C9D 119.7(7) . . ?
C7D C8D C10D 118.6(9) . . ?
C9D C8D C10D 121.6(9) . . ?
C8D C7D C6D 121.4(6) . . ?
C8D C7D H7D 119.3 . . ?
C6D C7D H7D 119.3 . . ?
C13D C10D C11D 109.2(15) . . ?
C13D C10D C12D 108.6(13) . . ?
C11D C10D C12D 108.1(14) . . ?
C13D C10D C8D 105.2(15) . . ?
C11D C10D C8D 124(2) . . ?
C12D C10D C8D 101.2(16) . . ?
C10D C11D H11D 109.5 . . ?
C10D C11D H11E 109.5 . . ?
H11D C11D H11E 109.5 . . ?
C10D C11D H11F 109.5 . . ?
H11D C11D H11F 109.5 . . ?
H11E C11D H11F 109.5 . . ?
C10D C12D H12D 109.5 . . ?
C10D C12D H12E 109.5 . . ?
H12D C12D H12E 109.5 . . ?
C10D C12D H12F 109.5 . . ?
H12D C12D H12F 109.5 . . ?
H12E C12D H12F 109.5 . . ?
C10D C13D H13D 109.5 . . ?
C10D C13D H13E 109.5 . . ?
H13D C13D H13E 109.5 . . ?
C10D C13D H13F 109.5 . . ?
H13D C13D H13F 109.5 . . ?
H13E C13D H13F 109.5 . . ?
C66 N6 C74 106.56(19) . . ?
C66 N6 C78 110.9(2) . . ?
C74 N6 C78 111.3(2) . . ?
C66 N6 C70 111.54(18) . . ?
C74 N6 C70 110.8(2) . . ?
C78 N6 C70 105.83(18) . . ?
C67 C66 N6 116.4(2) . . ?
C67 C66 H66A 108.2 . . ?
N6 C66 H66A 108.2 . . ?
C67 C66 H66B 108.2 . . ?
N6 C66 H66B 108.2 . . ?
H66A C66 H66B 107.3 . . ?
C66 C67 C68 110.3(3) . . ?
C66 C67 H67A 109.6 . . ?
C68 C67 H67A 109.6 . . ?
C66 C67 H67B 109.6 . . ?
C68 C67 H67B 109.6 . . ?
H67A C67 H67B 108.1 . . ?
C69 C68 C67 112.3(3) . . ?
C69 C68 H68A 109.1 . . ?
C67 C68 H68A 109.1 . . ?
C69 C68 H68B 109.1 . . ?
C67 C68 H68B 109.1 . . ?
H68A C68 H68B 107.9 . . ?
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 . . ?
C71 C70 N6 116.17(19) . . ?
C71 C70 H70A 108.2 . . ?
N6 C70 H70A 108.2 . . ?
C71 C70 H70B 108.2 . . ?
N6 C70 H70B 108.2 . . ?
H70A C70 H70B 107.4 . . ?
C70 C71 C72 109.5(2) . . ?
C70 C71 H71A 109.8 . . ?
C72 C71 H71A 109.8 . . ?
C70 C71 H71B 109.8 . . ?
C72 C71 H71B 109.8 . . ?
H71A C71 H71B 108.2 . . ?
C73 C72 C71 112.4(3) . . ?
C73 C72 H72A 109.1 . . ?
C71 C72 H72A 109.1 . . ?
C73 C72 H72B 109.1 . . ?
C71 C72 H72B 109.1 . . ?
H72A C72 H72B 107.9 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N6 C74 C75 115.6(2) . . ?
N6 C74 H74A 108.4 . . ?
C75 C74 H74A 108.4 . . ?
N6 C74 H74B 108.4 . . ?
C75 C74 H74B 108.4 . . ?
H74A C74 H74B 107.4 . . ?
C76 C75 C74 120.6(4) . . ?
C74 C75 C76D 95.3(4) . . ?
C74 C75 H75C 112.7 . . ?
C76D C75 H75C 112.7 . . ?
C74 C75 H75D 112.7 . . ?
C76D C75 H75D 112.7 . . ?
H75C C75 H75D 110.2 . . ?
C76 C75 H75A 107.2 . . ?
C74 C75 H75A 107.2 . . ?
C76 C75 H75B 107.2 . . ?
C74 C75 H75B 107.2 . . ?
H75A C75 H75B 106.8 . . ?
C75 C76 C77 106.3(6) . . ?
C75 C76 H76A 110.5 . . ?
C77 C76 H76A 110.5 . . ?
C75 C76 H76B 110.5 . . ?
C77 C76 H76B 110.5 . . ?
H76A C76 H76B 108.7 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C77D C76D C75 106.7(6) . . ?
C77D C76D H76C 110.4 . . ?
C75 C76D H76C 110.4 . . ?
C77D C76D H76D 110.4 . . ?
C75 C76D H76D 110.4 . . ?
H76C C76D H76D 108.6 . . ?
C76D C77D H77D 109.5 . . ?
C76D C77D H77E 109.5 . . ?
H77D C77D H77E 109.5 . . ?
C76D C77D H77F 109.5 . . ?
H77D C77D H77F 109.5 . . ?
H77E C77D H77F 109.5 . . ?
C79 C78 N6 115.6(2) . . ?
C79 C78 H78A 108.4 . . ?
N6 C78 H78A 108.4 . . ?
C79 C78 H78B 108.4 . . ?
N6 C78 H78B 108.4 . . ?
H78A C78 H78B 107.4 . . ?
C80 C79 C78 109.0(8) . . ?
C80D C79 C78 111.6(8) . . ?
C80D C79 H79C 109.3 . . ?
C78 C79 H79C 109.3 . . ?
C80D C79 H79D 109.3 . . ?
C78 C79 H79D 109.3 . . ?
H79C C79 H79D 108.0 . . ?
C80 C79 H79A 109.9 . . ?
C78 C79 H79A 109.9 . . ?
C80 C79 H79B 109.9 . . ?
C78 C79 H79B 109.9 . . ?
H79A C79 H79B 108.3 . . ?
C79 C80 C81 113.2(12) . . ?
C79 C80 H80A 108.9 . . ?
C81 C80 H80A 108.9 . . ?
C79 C80 H80B 108.9 . . ?
C81 C80 H80B 108.9 . . ?
H80A C80 H80B 107.8 . . ?
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 . . ?
C81D C80D C79 114.1(11) . . ?
C81D C80D H80C 108.7 . . ?
C79 C80D H80C 108.7 . . ?
C81D C80D H80D 108.7 . . ?
C79 C80D H80D 108.7 . . ?
H80C C80D H80D 107.6 . . ?
C80D C81D H81D 109.5 . . ?
C80D C81D H81E 109.5 . . ?
H81D C81D H81E 109.5 . . ?
C80D C81D H81F 109.5 . . ?
H81D C81D H81F 109.5 . . ?
H81E C81D H81F 109.5 . . ?
O2 P1 O3 117.91(11) . . ?
O2 P1 O1 110.72(10) . . ?
O3 P1 O1 109.59(9) . . ?
O2 P1 C82 107.12(10) . . ?
O3 P1 C82 108.45(11) . . ?
O1 P1 C82 101.76(10) . . ?
P1 O1 H1O 109.5 . . ?
C83 C82 P1 124.89(19) . . ?
C83 C82 H82 117.6 . . ?
P1 C82 H82 117.6 . . ?
C82 C83 C84 126.7(3) . . ?
C82 C83 H83 116.7 . . ?
C84 C83 H83 116.7 . . ?
C89 C84 C85 117.9(3) . . ?
C89 C84 C83 119.1(3) . . ?
C85 C84 C83 123.0(3) . . ?
C86 C85 C84 120.9(4) . . ?
C86 C85 H85 119.6 . . ?
C84 C85 H85 119.6 . . ?
C87 C86 C85 119.5(4) . . ?
C87 C86 H86 120.3 . . ?
C85 C86 H86 120.3 . . ?
C88 C87 C86 120.8(3) . . ?
C88 C87 H87 119.6 . . ?
C86 C87 H87 119.6 . . ?
C87 C88 C89 119.7(4) . . ?
C87 C88 H88 120.1 . . ?
C89 C88 H88 120.1 . . ?
C84 C89 C88 121.3(4) . . ?
C84 C89 H89 119.4 . . ?
C88 C89 H89 119.4 . . ?
N7 C90 C91 173.1(17) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N7D C90D C91D 176(2) . . ?
C90D C91D H91D 109.5 . . ?
C90D C91D H91E 109.5 . . ?
H91D C91D H91E 109.5 . . ?
C90D C91D H91F 109.5 . . ?
H91D C91D H91F 109.5 . . ?
H91E C91D H91F 109.5 . . ?
N8 C92 C93 169.9(10) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
N8D C92D C93D 156.6(17) . . ?
C92D C93D H93D 109.5 . . ?
C92D C93D H93E 109.5 . . ?
H93D C93D H93E 109.5 . . ?
C92D C93D H93F 109.5 . . ?
H93D C93D H93F 109.5 . . ?
H93E C93D H93F 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
C4 C1 C2 C3 -11.6(9) . . . . ?
C4 C1 C2 C58 -174.8(4) . . . . ?
C2 C1 C4 C5 149.9(5) . . . . ?
C2 C1 C4 C9 -29.6(7) . . . . ?
C9 C4 C5 C6 2.3(6) . . . . ?
C1 C4 C5 C6 -177.2(3) . . . . ?
C4 C5 C6 C7 -2.2(6) . . . . ?
C4 C5 C6 C15 178.2(4) . . . . ?
C5 C6 C7 C8 -0.3(10) . . . . ?
C15 C6 C7 C8 179.3(8) . . . . ?
C6 C7 C8 C9 2.6(15) . . . . ?
C6 C7 C8 C10 178.1(10) . . . . ?
C7 C8 C9 C4 -2.4(15) . . . . ?
C10 C8 C9 C4 -178.3(9) . . . . ?
C5 C4 C9 C8 0.1(10) . . . . ?
C1 C4 C9 C8 179.6(8) . . . . ?
C9 C8 C10 C11 -167.7(12) . . . . ?
C7 C8 C10 C11 16.8(17) . . . . ?
C9 C8 C10 C13 -47.1(15) . . . . ?
C7 C8 C10 C13 137.4(12) . . . . ?
C9 C8 C10 C12 77.9(14) . . . . ?
C7 C8 C10 C12 -97.6(13) . . . . ?
C17 C14 C15 C16 -8.1(14) . . . . ?
C17 C14 C15 C6 178.7(4) . . . . ?
C5 C6 C15 C14 11.6(7) . . . . ?
C7 C6 C15 C14 -168.1(5) . . . . ?
C5 C6 C15 C16 -162.0(11) . . . . ?
C7 C6 C15 C16 18.4(12) . . . . ?
C15 C14 C17 C18 161.1(4) . . . . ?
C15 C14 C17 C22 -24.4(8) . . . . ?
C22 C17 C18 C19 0.9(7) . . . . ?
C14 C17 C18 C19 175.7(3) . . . . ?
C17 C18 C19 C20 -1.2(7) . . . . ?
C17 C18 C19 C28 -178.4(4) . . . . ?
C18 C19 C20 C21 0.3(13) . . . . ?
C28 C19 C20 C21 177.5(10) . . . . ?
C19 C20 C21 C22 0.8(19) . . . . ?
C19 C20 C21 C23 -178.9(12) . . . . ?
C20 C21 C22 C17 -1.1(19) . . . . ?
C23 C21 C22 C17 178.7(12) . . . . ?
C18 C17 C22 C21 0.2(12) . . . . ?
C14 C17 C22 C21 -174.1(10) . . . . ?
C22 C21 C23 C24 60.1(18) . . . . ?
C20 C21 C23 C24 -120.2(14) . . . . ?
C22 C21 C23 C26 -179.0(15) . . . . ?
C20 C21 C23 C26 1(2) . . . . ?
C22 C21 C23 C25 -61.9(17) . . . . ?
C20 C21 C23 C25 117.9(15) . . . . ?
C30 C27 C28 C29 0.7(19) . . . . ?
C30 C27 C28 C19 176.5(4) . . . . ?
C18 C19 C28 C27 5.5(7) . . . . ?
C20 C19 C28 C27 -171.6(6) . . . . ?
C18 C19 C28 C29 -178.5(17) . . . . ?
C20 C19 C28 C29 4.4(18) . . . . ?
C28 C27 C30 C31 173.3(5) . . . . ?
C28 C27 C30 C35 -7.1(9) . . . . ?
C35 C30 C31 C32 -1.3(7) . . . . ?
C27 C30 C31 C32 178.3(4) . . . . ?
C30 C31 C32 C33 2.0(7) . . . . ?
C30 C31 C32 C41 -177.0(4) . . . . ?
C31 C32 C33 C34 -1.8(13) . . . . ?
C41 C32 C33 C34 177.2(11) . . . . ?
C32 C33 C34 C35 1(2) . . . . ?
C32 C33 C34 C36 179.3(13) . . . . ?
C33 C34 C35 C30 0(2) . . . . ?
C36 C34 C35 C30 -178.8(12) . . . . ?
C31 C30 C35 C34 0.5(13) . . . . ?
C27 C30 C35 C34 -179.1(11) . . . . ?
C33 C34 C36 C39 1(2) . . . . ?
C35 C34 C36 C39 179.3(15) . . . . ?
C33 C34 C36 C37 -118.4(16) . . . . ?
C35 C34 C36 C37 59.9(18) . . . . ?
C33 C34 C36 C38 120.3(17) . . . . ?
C35 C34 C36 C38 -61.3(19) . . . . ?
C43 C40 C41 C42 7.3(8) . . . . ?
C43 C40 C41 C32 -179.2(4) . . . . ?
C31 C32 C41 C40 18.8(6) . . . . ?
C33 C32 C41 C40 -160.1(6) . . . . ?
C31 C32 C41 C42 -167.4(6) . . . . ?
C33 C32 C41 C42 13.6(8) . . . . ?
C40 C41 C42 N4 -119(7) . . . . ?
C32 C41 C42 N4 67(7) . . . . ?
C41 C40 C43 C44 161.8(4) . . . . ?
C41 C40 C43 C48 -19.5(7) . . . . ?
C48 C43 C44 C45 3.1(6) . . . . ?
C40 C43 C44 C45 -178.1(3) . . . . ?
C43 C44 C45 C46 0.1(6) . . . . ?
C43 C44 C45 C54 178.3(4) . . . . ?
C44 C45 C46 C47 -3.8(11) . . . . ?
C54 C45 C46 C47 178.1(9) . . . . ?
C45 C46 C47 C48 3.9(18) . . . . ?
C45 C46 C47 C49 179.5(10) . . . . ?
C46 C47 C48 C43 -0.5(18) . . . . ?
C49 C47 C48 C43 -176.1(10) . . . . ?
C44 C43 C48 C47 -2.9(11) . . . . ?
C40 C43 C48 C47 178.5(9) . . . . ?
C48 C47 C49 C52 90.2(15) . . . . ?
C46 C47 C49 C52 -85.2(14) . . . . ?
C48 C47 C49 C50 -34.1(18) . . . . ?
C46 C47 C49 C50 150.5(12) . . . . ?
C48 C47 C49 C51 -153.2(12) . . . . ?
C46 C47 C49 C51 31.4(17) . . . . ?
C56 C53 C54 C55 0.1(8) . . . . ?
C56 C53 C54 C45 -173.1(4) . . . . ?
C46 C45 C54 C53 -153.3(5) . . . . ?
C44 C45 C54 C53 28.6(6) . . . . ?
C46 C45 C54 C55 33.0(7) . . . . ?
C44 C45 C54 C55 -145.1(5) . . . . ?
C54 C53 C56 C57 151.8(4) . . . . ?
C54 C53 C56 C61 -25.5(8) . . . . ?
C61 C56 C57 C58 5.5(7) . . . . ?
C53 C56 C57 C58 -172.0(4) . . . . ?
C56 C57 C58 C59 -3.5(7) . . . . ?
C56 C57 C58 C2 173.0(4) . . . . ?
C1 C2 C58 C59 -171.3(6) . . . . ?
C3 C2 C58 C59 24.0(8) . . . . ?
C1 C2 C58 C57 12.3(8) . . . . ?
C3 C2 C58 C57 -152.4(5) . . . . ?
C57 C58 C59 C60 0.0(14) . . . . ?
C2 C58 C59 C60 -176.4(12) . . . . ?
C58 C59 C60 C61 1(2) . . . . ?
C58 C59 C60 C62 175.0(13) . . . . ?
C59 C60 C61 C56 1(2) . . . . ?
C62 C60 C61 C56 -173.3(11) . . . . ?
C57 C56 C61 C60 -4.2(14) . . . . ?
C53 C56 C61 C60 173.1(12) . . . . ?
C59 C60 C62 C64 -102.4(17) . . . . ?
C61 C60 C62 C64 71.4(18) . . . . ?
C59 C60 C62 C63 15(2) . . . . ?
C61 C60 C62 C63 -171.7(14) . . . . ?
C59 C60 C62 C65 130.8(17) . . . . ?
C61 C60 C62 C65 -55.5(18) . . . . ?
C58D C1D C2D C3D -12.1(13) . . . . ?
C58D C1D C2D C4D 173.3(6) . . . . ?
C1D C2D C3D N1D 84(5) . . . . ?
C4D C2D C3D N1D -101(5) . . . . ?
C2D C1D C58D C57D -155.4(7) . . . . ?
C2D C1D C58D C59D 23.6(11) . . . . ?
C59D C58D C57D C56D -6.4(10) . . . . ?
C1D C58D C57D C56D 172.6(5) . . . . ?
C58D C57D C56D C61D 4.4(10) . . . . ?
C58D C57D C56D C54D -173.0(5) . . . . ?
C57D C56D C61D C60D 0(2) . . . . ?
C54D C56D C61D C60D 177.0(17) . . . . ?
C56D C61D C60D C59D -1(3) . . . . ?
C56D C61D C60D C62D 175.4(18) . . . . ?
C61D C60D C59D C58D -1(3) . . . . ?
C62D C60D C59D C58D -177.8(15) . . . . ?
C57D C58D C59D C60D 5(2) . . . . ?
C1D C58D C59D C60D -174.4(17) . . . . ?
C59D C60D C62D C64D -82(2) . . . . ?
C61D C60D C62D C64D 102(3) . . . . ?
C59D C60D C62D C65D 160(2) . . . . ?
C61D C60D C62D C65D -17(3) . . . . ?
C59D C60D C62D C63D 42(3) . . . . ?
C61D C60D C62D C63D -135(2) . . . . ?
C45D C53D C54D C55D -0.1(12) . . . . ?
C45D C53D C54D C56D 175.2(5) . . . . ?
C57D C56D C54D C53D -3.7(10) . . . . ?
C61D C56D C54D C53D 179.0(8) . . . . ?
C57D C56D C54D C55D 172.1(7) . . . . ?
C61D C56D C54D C55D -5.2(11) . . . . ?
C54D C53D C45D C44D -157.9(6) . . . . ?
C54D C53D C45D C46D 22.7(10) . . . . ?
C46D C45D C44D C43D -2.6(8) . . . . ?
C53D C45D C44D C43D 178.0(5) . . . . ?
C45D C44D C43D C48D 1.0(8) . . . . ?
C45D C44D C43D C41D -179.3(5) . . . . ?
C44D C43D C48D C47D -0.2(15) . . . . ?
C41D C43D C48D C47D -179.9(13) . . . . ?
C43D C48D C47D C46D 1(3) . . . . ?
C43D C48D C47D C49D -177.2(14) . . . . ?
C48D C47D C46D C45D -3(2) . . . . ?
C49D C47D C46D C45D 175.7(14) . . . . ?
C44D C45D C46D C47D 3.4(15) . . . . ?
C53D C45D C46D C47D -177.3(13) . . . . ?
C46D C47D C49D C52D -76(2) . . . . ?
C48D C47D C49D C52D 103(2) . . . . ?
C46D C47D C49D C51D 47(2) . . . . ?
C48D C47D C49D C51D -135.1(17) . . . . ?
C46D C47D C49D C50D 165.7(16) . . . . ?
C48D C47D C49D C50D -16(2) . . . . ?
C32D C40D C41D C42D 11.8(13) . . . . ?
C32D C40D C41D C43D -177.4(5) . . . . ?
C44D C43D C41D C40D -6.5(9) . . . . ?
C48D C43D C41D C40D 173.2(6) . . . . ?
C44D C43D C41D C42D 164.6(9) . . . . ?
C48D C43D C41D C42D -15.8(11) . . . . ?
C40D C41D C42D N4D -120(8) . . . . ?
C43D C41D C42D N4D 69(8) . . . . ?
C41D C40D C32D C31D -169.3(6) . . . . ?
C41D C40D C32D C33D 14.6(11) . . . . ?
C33D C32D C31D C30D -0.1(10) . . . . ?
C40D C32D C31D C30D -176.5(5) . . . . ?
C32D C31D C30D C35D 0.6(11) . . . . ?
C32D C31D C30D C28D 178.4(5) . . . . ?
C31D C30D C35D C34D -2(2) . . . . ?
C28D C30D C35D C34D -179.3(15) . . . . ?
C30D C35D C34D C33D 2(3) . . . . ?
C30D C35D C34D C36D -176.5(18) . . . . ?
C35D C34D C33D C32D -2(3) . . . . ?
C36D C34D C33D C32D 177.0(17) . . . . ?
C31D C32D C33D C34D 0.6(18) . . . . ?
C40D C32D C33D C34D 176.7(15) . . . . ?
C35D C34D C36D C38D -50(3) . . . . ?
C33D C34D C36D C38D 131(2) . . . . ?
C35D C34D C36D C39D -174(2) . . . . ?
C33D C34D C36D C39D 8(3) . . . . ?
C35D C34D C36D C37D 66(3) . . . . ?
C33D C34D C36D C37D -113(2) . . . . ?
C19D C27D C28D C29D 10(3) . . . . ?
C19D C27D C28D C30D -176.6(6) . . . . ?
C31D C30D C28D C27D -3.0(10) . . . . ?
C35D C30D C28D C27D 174.7(9) . . . . ?
C31D C30D C28D C29D 171(2) . . . . ?
C35D C30D C28D C29D -11(3) . . . . ?
C27D C28D C29D N3D -129(21) . . . . ?
C30D C28D C29D N3D 56(23) . . . . ?
C28D C27D C19D C18D -175.3(6) . . . . ?
C28D C27D C19D C20D 6.3(11) . . . . ?
C20D C19D C18D C17D -0.6(9) . . . . ?
C27D C19D C18D C17D -179.2(5) . . . . ?
C19D C18D C17D C22D -0.2(10) . . . . ?
C19D C18D C17D C15D 177.9(5) . . . . ?
C18D C17D C22D C21D 1.8(18) . . . . ?
C15D C17D C22D C21D -176.4(14) . . . . ?
C17D C22D C21D C20D -2(3) . . . . ?
C17D C22D C21D C23D 174.9(17) . . . . ?
C22D C21D C20D C19D 2(3) . . . . ?
C23D C21D C20D C19D -175.9(16) . . . . ?
C18D C19D C20D C21D 0.0(17) . . . . ?
C27D C19D C20D C21D 178.3(14) . . . . ?
C20D C21D C23D C24D -147.7(18) . . . . ?
C22D C21D C23D C24D 35(3) . . . . ?
C20D C21D C23D C26D -22(3) . . . . ?
C22D C21D C23D C26D 161(2) . . . . ?
C20D C21D C23D C25D 101(2) . . . . ?
C22D C21D C23D C25D -77(2) . . . . ?
C6D C14D C15D C16D -6.5(19) . . . . ?
C6D C14D C15D C17D 178.4(5) . . . . ?
C22D C17D C15D C14D 153.6(9) . . . . ?
C18D C17D C15D C14D -24.5(10) . . . . ?
C22D C17D C15D C16D -21.6(19) . . . . ?
C18D C17D C15D C16D 160.3(16) . . . . ?
C14D C15D C16D N2D 116(13) . . . . ?
C17D C15D C16D N2D -69(14) . . . . ?
C15D C14D C6D C5D -158.5(6) . . . . ?
C15D C14D C6D C7D 22.2(10) . . . . ?
C7D C6D C5D C4D -3.6(8) . . . . ?
C14D C6D C5D C4D 177.0(4) . . . . ?
C6D C5D C4D C9D 2.7(8) . . . . ?
C6D C5D C4D C2D -175.5(6) . . . . ?
C1D C2D C4D C9D 156.3(8) . . . . ?
C3D C2D C4D C9D -18.8(11) . . . . ?
C1D C2D C4D C5D -25.5(11) . . . . ?
C3D C2D C4D C5D 159.3(7) . . . . ?
C5D C4D C9D C8D 0.0(14) . . . . ?
C2D C4D C9D C8D 178.2(12) . . . . ?
C4D C9D C8D C7D -2(2) . . . . ?
C4D C9D C8D C10D 179.5(14) . . . . ?
C9D C8D C7D C6D 1(2) . . . . ?
C10D C8D C7D C6D 179.6(13) . . . . ?
C5D C6D C7D C8D 1.9(14) . . . . ?
C14D C6D C7D C8D -178.8(11) . . . . ?
C7D C8D C10D C13D 119.2(17) . . . . ?
C9D C8D C10D C13D -62(2) . . . . ?
C7D C8D C10D C11D -7(3) . . . . ?
C9D C8D C10D C11D 171.9(17) . . . . ?
C7D C8D C10D C12D -127.8(16) . . . . ?
C9D C8D C10D C12D 51(2) . . . . ?
C74 N6 C66 C67 -178.0(2) . . . . ?
C78 N6 C66 C67 -56.7(3) . . . . ?
C70 N6 C66 C67 61.0(3) . . . . ?
N6 C66 C67 C68 178.1(2) . . . . ?
C66 C67 C68 C69 176.3(3) . . . . ?
C66 N6 C70 C71 62.9(3) . . . . ?
C74 N6 C70 C71 -55.7(3) . . . . ?
C78 N6 C70 C71 -176.4(2) . . . . ?
N6 C70 C71 C72 175.9(2) . . . . ?
C70 C71 C72 C73 -177.6(3) . . . . ?
C66 N6 C74 C75 178.5(3) . . . . ?
C78 N6 C74 C75 57.5(3) . . . . ?
C70 N6 C74 C75 -60.0(3) . . . . ?
N6 C74 C75 C76 -175.5(5) . . . . ?
N6 C74 C75 C76D -178.1(5) . . . . ?
C74 C75 C76 C77 78.4(7) . . . . ?
C74 C75 C76D C77D 171.9(8) . . . . ?
C66 N6 C78 C79 -61.5(3) . . . . ?
C74 N6 C78 C79 56.9(3) . . . . ?
C70 N6 C78 C79 177.4(2) . . . . ?
N6 C78 C79 C80 -173.6(10) . . . . ?
N6 C78 C79 C80D 177.9(9) . . . . ?
C78 C79 C80 C81 175.7(12) . . . . ?
C78 C79 C80D C81D -62.3(17) . . . . ?
O2 P1 C82 C83 -110.8(2) . . . . ?
O3 P1 C82 C83 17.4(2) . . . . ?
O1 P1 C82 C83 132.9(2) . . . . ?
P1 C82 C83 C84 178.99(19) . . . . ?
C82 C83 C84 C89 170.3(3) . . . . ?
C82 C83 C84 C85 -6.7(4) . . . . ?
C89 C84 C85 C86 2.2(6) . . . . ?
C83 C84 C85 C86 179.3(4) . . . . ?
C84 C85 C86 C87 -1.9(7) . . . . ?
C85 C86 C87 C88 0.9(8) . . . . ?
C86 C87 C88 C89 -0.1(8) . . . . ?
C85 C84 C89 C88 -1.5(5) . . . . ?
C83 C84 C89 C88 -178.7(3) . . . . ?
C87 C88 C89 C84 0.4(7) . . . . ?

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
C70 H70A O2 0.99 2.39 3.290(3) 150.5 . yes
C71 H71A N8D^b 0.99 2.50 3.302(14) 137.5 2_566 yes
C71 H71B N2D^b 0.99 2.61 3.537(10) 155.5 2_566 yes
C74 H74A N4^a 0.99 2.43 3.392(7) 163.4 2_676 yes
C74 H74A N4D^b 0.99 2.56 3.514(10) 161.7 2_676 yes
C75 H75C^b N8D^b 0.99 2.64 3.422(14) 135.6 2_566 yes
C78 H78B O2 0.99 2.41 3.298(3) 148.9 . yes
O1 H1O O3 0.84 1.68 2.487(2) 160.7 2_666 yes
C93D^b H93D^b N3D^b 0.98 2.58 3.125(18) 115.4 1_556 yes
C93D^b H93F^b N3D^b 0.98 2.62 3.39(2) 135.0 2_566 yes

_refine_diff_density_max         0.869
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.106


# start Validation Reply Form
_vrf_PLAT230_22149s              
;
PROBLEM: Hirshfeld Test Diff for    P1       --C82      .        7.2 s.u.  
RESPONSE: P1 (as PO2OHR) is located in macrocycle with OH and O involved in 
hydrogen bonding, while C82 is in area containing disordered cations and 
solvent molecules and therefore displacement parameters are larger.
;
# end Validation Reply Form

