#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:24:55 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180392 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/61/7206108.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7206108
loop_
_publ_author_name
'Bąkowicz, Julia'
'Skarżewski, Jacek'
'Turowska-Tyrk, Ilona'
_publ_section_title
;
 Photo-induced structural changes in two crystal forms with different
 numbers of independent molecules
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              4332
_journal_paper_doi               10.1039/c0ce00795a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C33 H39 N O4'
_chemical_formula_weight         513.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.179(4)
_cell_length_b                   9.3739(17)
_cell_length_c                   28.978(6)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      13.18
_cell_measurement_theta_min      3.66
_cell_volume                     6025(2)
_computing_cell_refinement       'CRYSALIS (Oxford Diffraction, 2003)'
_computing_data_collection       'CRYSALIS (Oxford Diffraction, 2003)'
_computing_data_reduction        'CRYSALIS (Oxford Diffraction, 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SXELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'KM4CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            28066
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.00
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         5393
_refine_ls_number_restraints     578
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.0878
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1554P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2321
_refine_ls_wR_factor_ref         0.2715
_reflns_number_gt                3402
_reflns_number_total             5393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00795a.txt
_cod_data_source_block           25.5%C,54.9%D
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               7206108
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1A N 0.3867(4) 0.9483(11) 0.4482(4) 0.064(3) Uani 0.745(10) 1 d PDU A 1
H1A H 0.3731 1.0339 0.4507 0.077 Uiso 0.745(10) 1 calc PR A 1
O1A O 0.1012(5) 1.1039(15) 0.3548(5) 0.121(5) Uani 0.745(10) 1 d PDU A 1
O2A O 0.3825(11) 0.7448(18) 0.4078(9) 0.076(6) Uani 0.745(10) 1 d PDU A 1
O3A O 0.5434(4) 0.9359(12) 0.4736(6) 0.143(4) Uani 0.745(10) 1 d PDU A 1
O4A O 0.4875(5) 1.0870(14) 0.4344(5) 0.096(3) Uani 0.745(10) 1 d PDU A 1
C1A C 0.1328(5) 1.0399(11) 0.2487(3) 0.085(5) Uiso 0.745(10) 1 d PD A 1
C2A C 0.1157(5) 0.9799(12) 0.2072(3) 0.093(5) Uiso 0.745(10) 1 d PD A 1
H2A H 0.1229 1.0308 0.1802 0.112 Uiso 0.745(10) 1 calc PR A 1
C3A C 0.0886(6) 0.8494(11) 0.2038(3) 0.087(4) Uiso 0.745(10) 1 d PDU A 1
C4A C 0.0788(6) 0.7739(11) 0.2440(3) 0.082(4) Uiso 0.745(10) 1 d PD A 1
H4A H 0.0616 0.6835 0.2425 0.098 Uiso 0.745(10) 1 calc PR A 1
C5A C 0.0942(5) 0.8316(9) 0.2872(3) 0.075(3) Uiso 0.745(10) 1 d PDU A 1
C6A C 0.1209(5) 0.9641(10) 0.2886(3) 0.072(5) Uiso 0.745(10) 1 d PDU A 1
C7A C 0.1369(4) 1.0274(10) 0.3348(3) 0.074(3) Uani 0.745(10) 1 d PDU A 1
C23A C 0.3594(6) 0.8578(13) 0.4196(5) 0.060(3) Uani 0.745(10) 1 d PDU A 1
C11A C 0.3014(3) 0.9061(8) 0.3995(3) 0.058(4) Uiso 0.745(10) 1 d PGDU A 1
C12A C 0.2862(3) 0.8540(8) 0.3561(3) 0.063(3) Uiso 0.745(10) 1 d PGDU A 1
H12A H 0.3121 0.7917 0.3409 0.076 Uiso 0.745(10) 1 d PG A 1
C13A C 0.2336(3) 0.8937(7) 0.3357(2) 0.068(3) Uiso 0.745(10) 1 d PGD A 1
H13A H 0.2241 0.8577 0.3067 0.082 Uiso 0.745(10) 1 d PG A 1
C8A C 0.1939(3) 0.9864(7) 0.3570(3) 0.061(2) Uiso 0.745(10) 1 d PGDU A 1
C9A C 0.2088(3) 1.0391(7) 0.4003(2) 0.069(2) Uiso 0.745(10) 1 d PGDU A 1
H9A H 0.1827 1.1013 0.4154 0.082 Uiso 0.745(10) 1 d PG A 1
C10A C 0.2620(3) 0.9992(8) 0.4209(2) 0.067(3) Uiso 0.745(10) 1 d PGDU A 1
H10A H 0.2717 1.0357 0.4497 0.080 Uiso 0.745(10) 1 d PG A 1
C14A C 0.1679(5) 1.1756(11) 0.2494(5) 0.116(4) Uani 0.745(10) 1 d PDU A 1
H14A H 0.1779 1.1958 0.2817 0.139 Uiso 0.745(10) 1 calc PR A 1
C15A C 0.1288(7) 1.2967(14) 0.2324(11) 0.197(10) Uani 0.745(10) 1 d PDU A 1
H15A H 0.1519 1.3834 0.2320 0.295 Uiso 0.745(10) 1 calc PR A 1
H15B H 0.0948 1.3078 0.2526 0.295 Uiso 0.745(10) 1 calc PR A 1
H15C H 0.1149 1.2758 0.2017 0.295 Uiso 0.745(10) 1 calc PR A 1
C16A C 0.2268(6) 1.1692(19) 0.2230(8) 0.156(6) Uani 0.745(10) 1 d PDU A 1
H16A H 0.2459 1.2610 0.2238 0.235 Uiso 0.745(10) 1 calc PR A 1
H16B H 0.2189 1.1430 0.1915 0.235 Uiso 0.745(10) 1 calc PR A 1
H16C H 0.2528 1.0995 0.2368 0.235 Uiso 0.745(10) 1 calc PR A 1
C17A C 0.0718(6) 0.7895(16) 0.1576(4) 0.114(4) Uani 0.745(10) 1 d PDU A 1
H17A H 0.0652 0.8735 0.1381 0.137 Uiso 0.745(10) 1 calc PR A 1
C18A C 0.1244(8) 0.715(3) 0.1361(6) 0.190(9) Uani 0.745(10) 1 d PDU A 1
H18A H 0.1597 0.7742 0.1388 0.285 Uiso 0.745(10) 1 calc PR A 1
H18B H 0.1162 0.6977 0.1041 0.285 Uiso 0.745(10) 1 calc PR A 1
H18C H 0.1313 0.6262 0.1516 0.285 Uiso 0.745(10) 1 calc PR A 1
C19A C 0.0152(9) 0.712(3) 0.1556(7) 0.171(8) Uani 0.745(10) 1 d PDU A 1
H19A H 0.0081 0.6799 0.1246 0.257 Uiso 0.745(10) 1 calc PR A 1
H19B H -0.0172 0.7730 0.1651 0.257 Uiso 0.745(10) 1 calc PR A 1
H19C H 0.0171 0.6306 0.1758 0.257 Uiso 0.745(10) 1 calc PR A 1
C20A C 0.0817(5) 0.7481(10) 0.3309(3) 0.082(3) Uani 0.745(10) 1 d PDU A 1
H20A H 0.1011 0.8006 0.3561 0.099 Uiso 0.745(10) 1 calc PR A 1
C21A C 0.0160(6) 0.740(2) 0.3426(7) 0.135(6) Uani 0.745(10) 1 d PDU A 1
H21A H -0.0046 0.8206 0.3293 0.203 Uiso 0.745(10) 1 calc PR A 1
H21B H 0.0111 0.7421 0.3755 0.203 Uiso 0.745(10) 1 calc PR A 1
H21C H -0.0007 0.6537 0.3305 0.203 Uiso 0.745(10) 1 calc PR A 1
C22A C 0.1115(7) 0.6039(14) 0.3293(6) 0.147(6) Uani 0.745(10) 1 d PDU A 1
H22A H 0.1543 0.6151 0.3328 0.221 Uiso 0.745(10) 1 calc PR A 1
H22B H 0.1031 0.5594 0.3001 0.221 Uiso 0.745(10) 1 calc PR A 1
H22C H 0.0961 0.5454 0.3538 0.221 Uiso 0.745(10) 1 calc PR A 1
C24A C 0.4387(4) 0.9058(11) 0.4752(3) 0.071(3) Uani 0.745(10) 1 d PDU A 1
H24A H 0.4439 0.8028 0.4708 0.086 Uiso 0.745(10) 1 calc PR A 1
C25A C 0.4961(4) 0.9762(12) 0.4597(4) 0.083(3) Uani 0.745(10) 1 d PDU A 1
C26A C 0.5385(6) 1.1669(15) 0.4188(7) 0.116(6) Uani 0.745(10) 1 d PDU A 1
H26A H 0.5582 1.2102 0.4447 0.174 Uiso 0.745(10) 1 calc PR A 1
H26B H 0.5254 1.2398 0.3978 0.174 Uiso 0.745(10) 1 calc PR A 1
H26C H 0.5662 1.1044 0.4033 0.174 Uiso 0.745(10) 1 calc PR A 1
C27A C 0.4288(5) 0.9304(13) 0.5263(3) 0.091(3) Uani 0.745(10) 1 d PDU A 1
H27A H 0.4657 0.9078 0.5427 0.109 Uiso 0.745(10) 1 calc PR A 1
H27B H 0.4201 1.0306 0.5314 0.109 Uiso 0.745(10) 1 calc PR A 1
C28A C 0.3787(4) 0.8434(8) 0.5456(3) 0.077(3) Uiso 0.745(10) 1 d PGDU A 1
C29A C 0.3262(4) 0.9089(7) 0.5591(4) 0.118(4) Uiso 0.745(10) 1 d PGDU A 1
H29A H 0.3222 1.0071 0.5556 0.142 Uiso 0.745(10) 1 d PG A 1
C30A C 0.2795(4) 0.8323(11) 0.5776(5) 0.147(6) Uiso 0.745(10) 1 d PGU A 1
H30A H 0.2446 0.8794 0.5867 0.176 Uiso 0.745(10) 1 d PG A 1
C31A C 0.2835(4) 0.6866(11) 0.5830(4) 0.126(5) Uiso 0.745(10) 1 d PGU A 1
H31A H 0.2521 0.6349 0.5961 0.151 Uiso 0.745(10) 1 d PG A 1
C32A C 0.3348(5) 0.6204(7) 0.5686(4) 0.122(5) Uiso 0.745(10) 1 d PG A 1
H32A H 0.3380 0.5218 0.5712 0.146 Uiso 0.745(10) 1 d PG A 1
C33A C 0.3819(4) 0.6967(8) 0.5503(4) 0.100(4) Uiso 0.745(10) 1 d PGD A 1
H33A H 0.4165 0.6489 0.5409 0.121 Uiso 0.745(10) 1 d PG A 1
N1B N 0.3512(7) 0.435(2) 0.4295(7) 0.051(5) Uiso 0.451(11) 1 d PDU B 2
H1B H 0.3645 0.5204 0.4255 0.061 Uiso 0.451(11) 1 calc PR B 2
O1B O 0.6393(6) 0.6152(16) 0.5118(5) 0.097(5) Uiso 0.451(11) 1 d PDU B 2
O2B O 0.3595(8) 0.2380(18) 0.4734(7) 0.057(5) Uiso 0.451(11) 1 d PDU B 2
O3B O 0.1949(6) 0.3977(17) 0.4278(7) 0.105(6) Uiso 0.451(11) 1 d PDU B 2
O4B O 0.2496(7) 0.5894(15) 0.4367(7) 0.078(5) Uiso 0.451(11) 1 d PDU B 2
C1B C 0.6052(9) 0.5901(17) 0.6212(4) 0.092(8) Uiso 0.451(11) 1 d PD B 2
C2B C 0.6258(7) 0.5509(17) 0.6646(5) 0.096(7) Uiso 0.451(11) 1 d PD B 2
H2B H 0.6163 0.6076 0.6899 0.115 Uiso 0.451(11) 1 calc PR B 2
C3B C 0.6596(7) 0.4308(17) 0.6709(4) 0.079(5) Uiso 0.451(11) 1 d PD B 2
C4B C 0.6754(7) 0.3506(17) 0.6332(4) 0.072(5) Uiso 0.451(11) 1 d PD B 2
H4B H 0.7013 0.2736 0.6372 0.086 Uiso 0.451(11) 1 calc PR B 2
C5B C 0.6535(12) 0.381(2) 0.5886(5) 0.103(17) Uiso 0.451(11) 1 d PD B 2
C6B C 0.6196(8) 0.5037(17) 0.5837(4) 0.064(9) Uiso 0.451(11) 1 d PDU B 2
C7B C 0.6032(5) 0.5514(14) 0.5362(4) 0.063(4) Uiso 0.451(11) 1 d PDU B 2
C23B C 0.3806(10) 0.350(3) 0.4588(11) 0.062(6) Uiso 0.451(11) 1 d PDU B 2
C11B C 0.4379(5) 0.4087(16) 0.4775(4) 0.084(11) Uiso 0.451(11) 1 d PGDU B 2
C12B C 0.4558(5) 0.3640(13) 0.5211(4) 0.048(5) Uiso 0.451(11) 1 d PGDU B 2
H12B H 0.4310 0.3042 0.5383 0.058 Uiso 0.451(11) 1 d PG B 2
C13B C 0.5095(5) 0.4075(11) 0.5389(3) 0.061(4) Uiso 0.451(11) 1 d PGDU B 2
H13B H 0.5209 0.3764 0.5681 0.073 Uiso 0.451(11) 1 d PG B 2
C8B C 0.5476(4) 0.4968(12) 0.5146(4) 0.065(4) Uiso 0.451(11) 1 d PGDU B 2
C9B C 0.5300(4) 0.5421(12) 0.4711(4) 0.056(4) Uiso 0.451(11) 1 d PGDU B 2
H9B H 0.5549 0.6019 0.4540 0.067 Uiso 0.451(11) 1 d PG B 2
C10B C 0.4756(5) 0.4985(14) 0.4531(3) 0.058(5) Uiso 0.451(11) 1 d PGDU B 2
H10B H 0.4641 0.5300 0.4240 0.070 Uiso 0.451(11) 1 d PG B 2
C14B C 0.5675(10) 0.7216(19) 0.6169(8) 0.121(7) Uiso 0.451(11) 1 d PDU B 2
H14B H 0.5612 0.7432 0.5842 0.145 Uiso 0.451(11) 1 calc PR B 2
C15B C 0.6024(13) 0.842(2) 0.6392(12) 0.155(11) Uiso 0.451(11) 1 d PDU B 2
H15D H 0.5796 0.9290 0.6369 0.233 Uiso 0.451(11) 1 calc PR B 2
H15E H 0.6403 0.8538 0.6237 0.233 Uiso 0.451(11) 1 calc PR B 2
H15F H 0.6094 0.8205 0.6711 0.233 Uiso 0.451(11) 1 calc PR B 2
C16B C 0.5065(11) 0.702(4) 0.6403(16) 0.162(13) Uiso 0.451(11) 1 d PDU B 2
H16D H 0.4900 0.6107 0.6319 0.243 Uiso 0.451(11) 1 calc PR B 2
H16E H 0.4795 0.7760 0.6305 0.243 Uiso 0.451(11) 1 calc PR B 2
H16F H 0.5114 0.7064 0.6732 0.243 Uiso 0.451(11) 1 calc PR B 2
C17B C 0.6732(10) 0.383(2) 0.7190(6) 0.151(12) Uiso 0.451(11) 1 d PDU B 2
H17B H 0.6540 0.4584 0.7373 0.181 Uiso 0.451(11) 1 calc PR B 2
C18B C 0.6395(13) 0.254(3) 0.7340(10) 0.143(11) Uiso 0.451(11) 1 d PDU B 2
H18D H 0.5971 0.2693 0.7299 0.215 Uiso 0.451(11) 1 calc PR B 2
H18E H 0.6477 0.2359 0.7660 0.215 Uiso 0.451(11) 1 calc PR B 2
H18F H 0.6521 0.1736 0.7160 0.215 Uiso 0.451(11) 1 calc PR B 2
C19B C 0.7346(10) 0.393(3) 0.7338(10) 0.124(10) Uiso 0.451(11) 1 d PDU B 2
H19D H 0.7560 0.4586 0.7143 0.185 Uiso 0.451(11) 1 calc PR B 2
H19E H 0.7531 0.3006 0.7319 0.185 Uiso 0.451(11) 1 calc PR B 2
H19F H 0.7359 0.4261 0.7651 0.185 Uiso 0.451(11) 1 calc PR B 2
C20B C 0.6685(9) 0.288(2) 0.5471(7) 0.113(7) Uiso 0.451(11) 1 d PDU B 2
H20B H 0.6622 0.3469 0.5196 0.136 Uiso 0.451(11) 1 calc PR B 2
C21B C 0.7333(9) 0.243(3) 0.5467(10) 0.118(8) Uiso 0.451(11) 1 d PDU B 2
H21D H 0.7574 0.3149 0.5615 0.177 Uiso 0.451(11) 1 calc PR B 2
H21E H 0.7465 0.2315 0.5154 0.177 Uiso 0.451(11) 1 calc PR B 2
H21F H 0.7375 0.1544 0.5629 0.177 Uiso 0.451(11) 1 calc PR B 2
C22B C 0.6255(15) 0.163(4) 0.544(2) 0.207(17) Uiso 0.451(11) 1 d PDU B 2
H22D H 0.5851 0.1980 0.5396 0.310 Uiso 0.451(11) 1 calc PR B 2
H22E H 0.6277 0.1071 0.5712 0.310 Uiso 0.451(11) 1 calc PR B 2
H22F H 0.6363 0.1052 0.5175 0.310 Uiso 0.451(11) 1 calc PR B 2
C24B C 0.2983(6) 0.391(2) 0.4042(5) 0.068(6) Uiso 0.451(11) 1 d PDU B 2
H24B H 0.2948 0.2871 0.4066 0.081 Uiso 0.451(11) 1 calc PR B 2
C25B C 0.2420(6) 0.4568(18) 0.4248(7) 0.067(6) Uiso 0.451(11) 1 d PDU B 2
C26B C 0.1963(9) 0.669(2) 0.4492(9) 0.086(7) Uiso 0.451(11) 1 d PDU B 2
H26D H 0.1850 0.7303 0.4241 0.129 Uiso 0.451(11) 1 calc PR B 2
H26E H 0.2044 0.7254 0.4761 0.129 Uiso 0.451(11) 1 calc PR B 2
H26F H 0.1639 0.6039 0.4556 0.129 Uiso 0.451(11) 1 calc PR B 2
C27B C 0.3017(9) 0.430(3) 0.3534(6) 0.073(6) Uiso 0.451(11) 1 d PDU B 2
H27C H 0.2638 0.4044 0.3389 0.088 Uiso 0.451(11) 1 calc PR B 2
H27D H 0.3059 0.5330 0.3509 0.088 Uiso 0.451(11) 1 calc PR B 2
C28B C 0.3515(7) 0.3624(17) 0.3269(6) 0.081(6) Uiso 0.451(11) 1 d PGDU B 2
C29B C 0.4032(8) 0.4376(15) 0.3172(7) 0.108(7) Uiso 0.451(11) 1 d PGDU B 2
H29B H 0.4065 0.5318 0.3269 0.129 Uiso 0.451(11) 1 d PG B 2
C30B C 0.4498(7) 0.3764(19) 0.2934(7) 0.129(8) Uiso 0.451(11) 1 d PGU B 2
H30B H 0.4841 0.4300 0.2870 0.154 Uiso 0.451(11) 1 d PG B 2
C31B C 0.4467(7) 0.237(2) 0.2787(7) 0.138(9) Uiso 0.451(11) 1 d PG B 2
H31B H 0.4780 0.1958 0.2621 0.165 Uiso 0.451(11) 1 d PG B 2
C32B C 0.3964(8) 0.1605(15) 0.2893(7) 0.117(7) Uiso 0.451(11) 1 d PG B 2
H32B H 0.3938 0.0653 0.2804 0.140 Uiso 0.451(11) 1 d PG B 2
C33B C 0.3493(7) 0.2215(16) 0.3129(6) 0.108(7) Uiso 0.451(11) 1 d PGDU B 2
H33B H 0.3153 0.1671 0.3195 0.129 Uiso 0.451(11) 1 d PG B 2
N1C N 0.3726(11) 0.946(4) 0.4556(9) 0.056(8) Uiso 0.255(10) 1 d PDU A 3
H1C H 0.3506 1.0178 0.4631 0.067 Uiso 0.255(10) 1 calc PR A 3
O1C O 0.1128(11) 1.152(3) 0.3437(9) 0.097(12) Uiso 0.255(10) 1 d PDU A 3
O2C O 0.376(3) 0.744(6) 0.414(3) 0.069(13) Uiso 0.255(10) 1 d PDU A 3
O3C O 0.5254(12) 0.999(4) 0.4919(11) 0.149(13) Uiso 0.255(10) 1 d PDU A 3
O4C O 0.4755(16) 1.067(5) 0.4294(14) 0.102(9) Uiso 0.255(10) 1 d PDU A 3
C1C C 0.1326(12) 1.011(3) 0.2459(6) 0.070(11) Uiso 0.255(10) 1 d PD A 3
C2C C 0.1145(14) 0.949(3) 0.2053(6) 0.106(17) Uiso 0.255(10) 1 d PD A 3
H2C H 0.1258 0.9872 0.1769 0.127 Uiso 0.255(10) 1 calc PR A 3
C3C C 0.0786(14) 0.829(3) 0.2082(6) 0.078(10) Uiso 0.255(10) 1 d PDU A 3
C4C C 0.0622(12) 0.775(2) 0.2502(6) 0.064(9) Uiso 0.255(10) 1 d PD A 3
H4C H 0.0378 0.6949 0.2510 0.077 Uiso 0.255(10) 1 calc PR A 3
C5C C 0.0805(14) 0.836(3) 0.2921(6) 0.096(13) Uiso 0.255(10) 1 d PDU A 3
C6C C 0.1163(12) 0.956(2) 0.2872(6) 0.066(13) Uiso 0.255(10) 1 d PDU A 3
C7C C 0.1496(7) 1.0652(18) 0.3160(5) 0.079(8) Uiso 0.255(10) 1 d PDU A 3
C23C C 0.357(2) 0.866(5) 0.4189(15) 0.067(9) Uiso 0.255(10) 1 d PDU A 3
C11C C 0.3040(7) 0.921(2) 0.3929(6) 0.040(8) Uiso 0.255(10) 1 d PGDU A 3
C12C C 0.2926(7) 0.869(2) 0.3494(6) 0.052(8) Uiso 0.255(10) 1 d PGDU A 3
H12C H 0.3183 0.8017 0.3366 0.063 Uiso 0.255(10) 1 d PG A 3
C13C C 0.2442(8) 0.9153(19) 0.3248(5) 0.065(8) Uiso 0.255(10) 1 d PGD A 3
H13C H 0.2380 0.8797 0.2953 0.078 Uiso 0.255(10) 1 d PG A 3
C8C C 0.2041(6) 1.0137(17) 0.3426(6) 0.048(5) Uiso 0.255(10) 1 d PGDU A 3
C9C C 0.2176(6) 1.0713(16) 0.3844(6) 0.049(5) Uiso 0.255(10) 1 d PGDU A 3
H9C H 0.1931 1.1428 0.3964 0.059 Uiso 0.255(10) 1 d PG A 3
C10C C 0.2669(7) 1.0256(19) 0.4094(5) 0.059(7) Uiso 0.255(10) 1 d PGDU A 3
H10C H 0.2750 1.0667 0.4379 0.071 Uiso 0.255(10) 1 d PG A 3
C14C C 0.1642(10) 1.142(2) 0.2657(7) 0.117(10) Uiso 0.255(10) 1 d PDU A 3
C15C C 0.129(2) 1.280(3) 0.2606(15) 0.20(2) Uiso 0.255(10) 1 d PDU A 3
H15G H 0.0883 1.2658 0.2711 0.295 Uiso 0.255(10) 1 calc PR A 3
H15H H 0.1285 1.3082 0.2287 0.295 Uiso 0.255(10) 1 calc PR A 3
H15I H 0.1477 1.3533 0.2787 0.295 Uiso 0.255(10) 1 calc PR A 3
C16C C 0.2285(11) 1.162(4) 0.2518(11) 0.095(11) Uiso 0.255(10) 1 d PDU A 3
H16G H 0.2501 1.0741 0.2557 0.143 Uiso 0.255(10) 1 calc PR A 3
H16H H 0.2464 1.2346 0.2707 0.143 Uiso 0.255(10) 1 calc PR A 3
H16I H 0.2302 1.1906 0.2200 0.143 Uiso 0.255(10) 1 calc PR A 3
C17C C 0.0574(15) 0.753(3) 0.1640(8) 0.125(11) Uiso 0.255(10) 1 d PDU A 3
H17C H 0.0642 0.8197 0.1384 0.150 Uiso 0.255(10) 1 calc PR A 3
C18C C 0.095(2) 0.626(5) 0.1549(19) 0.160(17) Uiso 0.255(10) 1 d PDU A 3
H18G H 0.1364 0.6515 0.1555 0.240 Uiso 0.255(10) 1 calc PR A 3
H18H H 0.0845 0.5877 0.1251 0.240 Uiso 0.255(10) 1 calc PR A 3
H18I H 0.0868 0.5551 0.1781 0.240 Uiso 0.255(10) 1 calc PR A 3
C19C C -0.0070(15) 0.721(7) 0.165(2) 0.131(15) Uiso 0.255(10) 1 d PDU A 3
H19G H -0.0291 0.8057 0.1731 0.196 Uiso 0.255(10) 1 calc PR A 3
H19H H -0.0148 0.6475 0.1869 0.196 Uiso 0.255(10) 1 calc PR A 3
H19I H -0.0195 0.6901 0.1347 0.196 Uiso 0.255(10) 1 calc PR A 3
C20C C 0.0550(14) 0.786(3) 0.3378(7) 0.087(8) Uiso 0.255(10) 1 d PDU A 3
H20C H 0.0484 0.8690 0.3576 0.104 Uiso 0.255(10) 1 calc PR A 3
C21C C -0.0045(16) 0.710(6) 0.3314(16) 0.137(17) Uiso 0.255(10) 1 d PDU A 3
H21G H -0.0369 0.7772 0.3349 0.205 Uiso 0.255(10) 1 calc PR A 3
H21H H -0.0084 0.6361 0.3541 0.205 Uiso 0.255(10) 1 calc PR A 3
H21I H -0.0060 0.6690 0.3010 0.205 Uiso 0.255(10) 1 calc PR A 3
C22C C 0.098(2) 0.686(6) 0.3619(17) 0.179(18) Uiso 0.255(10) 1 d PDU A 3
H22G H 0.0830 0.6622 0.3918 0.269 Uiso 0.255(10) 1 calc PR A 3
H22H H 0.1369 0.7322 0.3651 0.269 Uiso 0.255(10) 1 calc PR A 3
H22I H 0.1031 0.6008 0.3439 0.269 Uiso 0.255(10) 1 calc PR A 3
C24C C 0.4252(9) 0.914(4) 0.4824(7) 0.081(9) Uiso 0.255(10) 1 d PDU A 3
H24C H 0.4337 0.8128 0.4774 0.098 Uiso 0.255(10) 1 calc PR A 3
C25C C 0.4805(11) 0.992(5) 0.4677(9) 0.084(9) Uiso 0.255(10) 1 d PDU A 3
C26C C 0.529(2) 1.135(8) 0.413(2) 0.142(18) Uiso 0.255(10) 1 d PDU A 3
C27C C 0.4131(13) 0.931(4) 0.5337(7) 0.090(9) Uiso 0.255(10) 1 d PDU A 3
H27E H 0.4498 0.9092 0.5505 0.108 Uiso 0.255(10) 1 calc PR A 3
H27F H 0.4029 1.0298 0.5399 0.108 Uiso 0.255(10) 1 calc PR A 3
C28C C 0.3640(9) 0.839(2) 0.5512(8) 0.073(8) Uiso 0.255(10) 1 d PGDU A 3
C29C C 0.3225(9) 0.8886(19) 0.5822(9) 0.092(8) Uiso 0.255(10) 1 d PGDU A 3
H29C H 0.3239 0.9835 0.5916 0.110 Uiso 0.255(10) 1 d PG A 3
C30C C 0.2788(9) 0.800(3) 0.5997(9) 0.092(9) Uiso 0.255(10) 1 d PGU A 3
H30C H 0.2519 0.8345 0.6215 0.110 Uiso 0.255(10) 1 d PG A 3
C31C C 0.2742(11) 0.661(2) 0.5855(10) 0.165(16) Uiso 0.255(10) 1 d PGU A 3
H31C H 0.2441 0.6013 0.5970 0.198 Uiso 0.255(10) 1 d PG A 3
C32C C 0.3152(13) 0.6113(19) 0.5541(10) 0.103(11) Uiso 0.255(10) 1 d PG A 3
H32C H 0.3128 0.5174 0.5439 0.124 Uiso 0.255(10) 1 d PG A 3
C33C C 0.3598(12) 0.699(2) 0.5374(8) 0.091(9) Uiso 0.255(10) 1 d PGD A 3
H33C H 0.3876 0.6627 0.5165 0.109 Uiso 0.255(10) 1 d PG A 3
N1D N 0.3576(7) 0.4463(17) 0.4220(6) 0.071(5) Uani 0.549(11) 1 d PDU B 4
H1D H 0.3752 0.5247 0.4145 0.085 Uiso 0.549(11) 1 calc PR B 4
O1D O 0.6220(4) 0.6802(11) 0.5272(3) 0.076(3) Uani 0.549(11) 1 d PDU B 4
O2D O 0.3610(8) 0.2453(14) 0.4627(7) 0.082(5) Uani 0.549(11) 1 d PDU B 4
O3D O 0.1974(5) 0.4277(14) 0.4029(7) 0.112(4) Uani 0.549(11) 1 d PDU B 4
O4D O 0.2567(6) 0.5662(14) 0.4489(5) 0.093(4) Uani 0.549(11) 1 d PDU B 4
C1D C 0.6068(6) 0.5620(13) 0.6265(4) 0.073(5) Uiso 0.549(11) 1 d PD B 4
C2D C 0.6251(6) 0.5092(15) 0.6682(4) 0.092(5) Uiso 0.549(11) 1 d PD B 4
H2D H 0.6163 0.5564 0.6956 0.111 Uiso 0.549(11) 1 calc PR B 4
C3D C 0.6573(6) 0.3833(15) 0.6680(4) 0.094(5) Uiso 0.549(11) 1 d PD B 4
C4D C 0.6680(7) 0.3130(16) 0.6278(4) 0.091(6) Uiso 0.549(11) 1 d PD B 4
H4D H 0.6864 0.2240 0.6289 0.109 Uiso 0.549(11) 1 calc PR B 4
C5D C 0.6520(9) 0.3701(16) 0.5849(4) 0.076(10) Uiso 0.549(11) 1 d PD B 4
C6D C 0.6197(8) 0.4950(14) 0.5862(4) 0.079(9) Uiso 0.549(11) 1 d PDU B 4
C7D C 0.5844(4) 0.5965(10) 0.5559(3) 0.090(4) Uani 0.549(11) 1 d PDU B 4
C23D C 0.3810(7) 0.3663(17) 0.4560(7) 0.056(5) Uani 0.549(11) 1 d PDU B 4
C11D C 0.4373(4) 0.4164(11) 0.4784(3) 0.040(5) Uiso 0.549(11) 1 d PGDU B 4
C12D C 0.4492(4) 0.3723(11) 0.5227(3) 0.091(8) Uiso 0.549(11) 1 d PGDU B 4
H12D H 0.4246 0.3042 0.5364 0.109 Uiso 0.549(11) 1 d PG B 4
C13D C 0.4965(4) 0.4267(10) 0.5466(3) 0.068(4) Uiso 0.549(11) 1 d PGDU B 4
H13D H 0.5032 0.3963 0.5767 0.082 Uiso 0.549(11) 1 d PG B 4
C8D C 0.5350(4) 0.5263(9) 0.5275(3) 0.056(3) Uiso 0.549(11) 1 d PGDU B 4
C9D C 0.5209(4) 0.5762(9) 0.4848(3) 0.066(3) Uiso 0.549(11) 1 d PGDU B 4
H9D H 0.5441 0.6482 0.4717 0.079 Uiso 0.549(11) 1 d PG B 4
C10D C 0.4726(4) 0.5220(11) 0.4604(3) 0.068(5) Uiso 0.549(11) 1 d PGDU B 4
H10D H 0.4640 0.5579 0.4312 0.082 Uiso 0.549(11) 1 d PG B 4
C14D C 0.5690(6) 0.6801(13) 0.6050(4) 0.125(6) Uani 0.549(11) 1 d PDU B 4
C15D C 0.5989(10) 0.8265(14) 0.6062(8) 0.135(7) Uani 0.549(11) 1 d PDU B 4
H15J H 0.6389 0.8196 0.5939 0.202 Uiso 0.549(11) 1 calc PR B 4
H15K H 0.6007 0.8597 0.6375 0.202 Uiso 0.549(11) 1 calc PR B 4
H15L H 0.5757 0.8923 0.5880 0.202 Uiso 0.549(11) 1 calc PR B 4
C16D C 0.5057(7) 0.689(3) 0.6226(10) 0.168(12) Uani 0.549(11) 1 d PDU B 4
H16J H 0.4879 0.5957 0.6225 0.253 Uiso 0.549(11) 1 calc PR B 4
H16K H 0.4827 0.7513 0.6031 0.253 Uiso 0.549(11) 1 calc PR B 4
H16L H 0.5059 0.7259 0.6535 0.253 Uiso 0.549(11) 1 calc PR B 4
C17D C 0.6815(8) 0.330(2) 0.7146(5) 0.138(8) Uani 0.549(11) 1 d PDU B 4
H17D H 0.6629 0.3910 0.7380 0.166 Uiso 0.549(11) 1 calc PR B 4
C18D C 0.6588(12) 0.186(3) 0.7237(9) 0.191(12) Uani 0.549(11) 1 d PDU B 4
H18J H 0.6168 0.1812 0.7158 0.286 Uiso 0.549(11) 1 calc PR B 4
H18K H 0.6639 0.1637 0.7558 0.286 Uiso 0.549(11) 1 calc PR B 4
H18L H 0.6808 0.1183 0.7053 0.286 Uiso 0.549(11) 1 calc PR B 4
C19D C 0.7457(9) 0.350(3) 0.7194(9) 0.164(11) Uani 0.549(11) 1 d PDU B 4
H19J H 0.7549 0.4497 0.7182 0.247 Uiso 0.549(11) 1 calc PR B 4
H19K H 0.7662 0.3014 0.6947 0.247 Uiso 0.549(11) 1 calc PR B 4
H19L H 0.7588 0.3113 0.7484 0.247 Uiso 0.549(11) 1 calc PR B 4
C20D C 0.6616(9) 0.284(2) 0.5411(5) 0.142(7) Uani 0.549(11) 1 d PDU B 4
H20D H 0.6375 0.3264 0.5163 0.170 Uiso 0.549(11) 1 calc PR B 4
C21D C 0.7267(10) 0.286(3) 0.5270(9) 0.158(10) Uani 0.549(11) 1 d PDU B 4
H21J H 0.7411 0.3822 0.5267 0.237 Uiso 0.549(11) 1 calc PR B 4
H21K H 0.7307 0.2451 0.4968 0.237 Uiso 0.549(11) 1 calc PR B 4
H21L H 0.7499 0.2307 0.5486 0.237 Uiso 0.549(11) 1 calc PR B 4
C22D C 0.6398(15) 0.133(2) 0.5495(15) 0.208(14) Uani 0.549(11) 1 d PDU B 4
H22J H 0.5980 0.1350 0.5579 0.312 Uiso 0.549(11) 1 calc PR B 4
H22K H 0.6628 0.0910 0.5740 0.312 Uiso 0.549(11) 1 calc PR B 4
H22L H 0.6449 0.0779 0.5219 0.312 Uiso 0.549(11) 1 calc PR B 4
C24D C 0.3037(5) 0.4044(18) 0.3979(4) 0.068(5) Uani 0.549(11) 1 d PDU B 4
H24D H 0.2992 0.3012 0.4021 0.081 Uiso 0.549(11) 1 calc PR B 4
C25D C 0.2471(5) 0.4730(19) 0.4150(6) 0.089(5) Uani 0.549(11) 1 d PDU B 4
C26D C 0.2059(8) 0.6452(18) 0.4664(7) 0.104(6) Uani 0.549(11) 1 d PDU B 4
H26J H 0.2080 0.7420 0.4557 0.155 Uiso 0.549(11) 1 calc PR B 4
H26K H 0.2066 0.6440 0.4995 0.155 Uiso 0.549(11) 1 calc PR B 4
H26L H 0.1692 0.6023 0.4556 0.155 Uiso 0.549(11) 1 calc PR B 4
C27D C 0.3113(7) 0.431(2) 0.3462(5) 0.076(4) Uani 0.549(11) 1 d PDU B 4
H27G H 0.2746 0.4044 0.3302 0.091 Uiso 0.549(11) 1 calc PR B 4
H27H H 0.3184 0.5319 0.3409 0.091 Uiso 0.549(11) 1 calc PR B 4
C28D C 0.3625(6) 0.3473(13) 0.3280(5) 0.076(5) Uiso 0.549(11) 1 d PGDU B 4
C29D C 0.4143(6) 0.4118(11) 0.3130(6) 0.108(6) Uiso 0.549(11) 1 d PGDU B 4
H29D H 0.4180 0.5105 0.3149 0.129 Uiso 0.549(11) 1 d PG B 4
C30D C 0.4609(5) 0.3321(15) 0.2953(6) 0.128(7) Uiso 0.549(11) 1 d PGU B 4
H30D H 0.4951 0.3782 0.2843 0.154 Uiso 0.549(11) 1 d PG B 4
C31D C 0.4578(6) 0.1863(15) 0.2934(6) 0.132(7) Uiso 0.549(11) 1 d PG B 4
H31D H 0.4897 0.1327 0.2819 0.158 Uiso 0.549(11) 1 d PG B 4
C32D C 0.4064(7) 0.1216(11) 0.3089(6) 0.126(6) Uiso 0.549(11) 1 d PG B 4
H32D H 0.4034 0.0226 0.3081 0.152 Uiso 0.549(11) 1 d PG B 4
C33D C 0.3591(6) 0.2009(13) 0.3256(5) 0.106(6) Uiso 0.549(11) 1 d PGDU B 4
H33D H 0.3243 0.1548 0.3355 0.128 Uiso 0.549(11) 1 d PG B 4
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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23A N1A C24A 121.5(7) . . ?
C23A N1A H1A 119.3 . . ?
C24A N1A H1A 119.3 . . ?
C25A O4A C26A 119.1(10) . . ?
C2A C1A C6A 117.8(8) . . ?
C2A C1A C14A 120.3(8) . . ?
C6A C1A C14A 121.7(9) . . ?
C3A C2A C1A 123.3(8) . . ?
C3A C2A H2A 118.3 . . ?
C1A C2A H2A 118.3 . . ?
C2A C3A C4A 117.8(7) . . ?
C2A C3A C17A 120.6(9) . . ?
C4A C3A C17A 121.5(8) . . ?
C3A C4A C5A 121.1(7) . . ?
C3A C4A H4A 119.5 . . ?
C5A C4A H4A 119.5 . . ?
C6A C5A C4A 118.5(7) . . ?
C6A C5A C20A 121.4(7) . . ?
C4A C5A C20A 120.1(7) . . ?
C5A C6A C1A 121.4(7) . . ?
C5A C6A C7A 118.9(7) . . ?
C1A C6A C7A 119.7(8) . . ?
O1A C7A C8A 120.3(7) . . ?
O1A C7A C6A 120.2(7) . . ?
C8A C7A C6A 119.3(7) . . ?
O2A C23A N1A 122.3(8) . . ?
O2A C23A C11A 121.1(8) . . ?
N1A C23A C11A 116.4(6) . . ?
C10A C11A C12A 118.4 . . ?
C10A C11A C23A 124.3(5) . . ?
C12A C11A C23A 117.3(5) . . ?
C13A C12A C11A 120.3 . . ?
C12A C13A C8A 121.5 . . ?
C13A C8A C9A 118.5 . . ?
C13A C8A C7A 121.0(4) . . ?
C9A C8A C7A 120.5(4) . . ?
C10A C9A C8A 120.0 . . ?
C9A C10A C11A 121.3 . . ?
C1A C14A C15A 109.6(9) . . ?
C1A C14A C16A 114.2(9) . . ?
C15A C14A C16A 111.0(11) . . ?
C1A C14A H14A 107.2 . . ?
C15A C14A H14A 107.2 . . ?
C16A C14A H14A 107.2 . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14A C16A H16A 109.5 . . ?
C14A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C14A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C19A C17A C18A 115.1(13) . . ?
C19A C17A C3A 116.0(11) . . ?
C18A C17A C3A 110.6(9) . . ?
C19A C17A H17A 104.6 . . ?
C18A C17A H17A 104.6 . . ?
C3A C17A H17A 104.6 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17A C19A H19A 109.5 . . ?
C17A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C21A C20A C22A 113.1(10) . . ?
C21A C20A C5A 113.1(9) . . ?
C22A C20A C5A 110.9(8) . . ?
C21A C20A H20A 106.4 . . ?
C22A C20A H20A 106.4 . . ?
C5A C20A H20A 106.4 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20A C22A H22A 109.5 . . ?
C20A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C20A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
N1A C24A C25A 113.1(7) . . ?
N1A C24A C27A 111.7(8) . . ?
C25A C24A C27A 110.3(7) . . ?
N1A C24A H24A 107.1 . . ?
C25A C24A H24A 107.1 . . ?
C27A C24A H24A 107.1 . . ?
O3A C25A O4A 125.7(9) . . ?
O3A C25A C24A 120.5(8) . . ?
O4A C25A C24A 113.5(7) . . ?
C28A C27A C24A 113.1(7) . . ?
C28A C27A H27A 109.0 . . ?
C24A C27A H27A 109.0 . . ?
C28A C27A H27B 109.0 . . ?
C24A C27A H27B 109.0 . . ?
H27A C27A H27B 107.8 . . ?
C29A C28A C33A 117.3 . . ?
C29A C28A C27A 119.7(6) . . ?
C33A C28A C27A 123.0(6) . . ?
C30A C29A C28A 121.3 . . ?
C29A C30A C31A 121.0 . . ?
C32A C31A C30A 118.1 . . ?
C31A C32A C33A 121.1 . . ?
C32A C33A C28A 121.2 . . ?
C23B N1B C24B 123.2(13) . . ?
C23B N1B H1B 118.4 . . ?
C24B N1B H1B 118.4 . . ?
C25B O4B C26B 116.9(13) . . ?
C2B C1B C6B 118.6(10) . . ?
C2B C1B C14B 118.6(11) . . ?
C6B C1B C14B 122.8(11) . . ?
C3B C2B C1B 121.4(11) . . ?
C3B C2B H2B 119.3 . . ?
C1B C2B H2B 119.3 . . ?
C2B C3B C4B 119.1(9) . . ?
C2B C3B C17B 118.8(12) . . ?
C4B C3B C17B 121.9(12) . . ?
C3B C4B C5B 122.0(10) . . ?
C3B C4B H4B 119.0 . . ?
C5B C4B H4B 119.0 . . ?
C6B C5B C4B 116.8(9) . . ?
C6B C5B C20B 121.1(11) . . ?
C4B C5B C20B 122.1(11) . . ?
C5B C6B C1B 121.9(9) . . ?
C5B C6B C7B 118.5(9) . . ?
C1B C6B C7B 119.4(10) . . ?
O1B C7B C8B 118.1(9) . . ?
O1B C7B C6B 121.4(11) . . ?
C8B C7B C6B 119.4(10) . . ?
O2B C23B N1B 123.2(12) . . ?
O2B C23B C11B 121.1(11) . . ?
N1B C23B C11B 115.2(10) . . ?
C10B C11B C12B 118.4 . . ?
C10B C11B C23B 123.9(9) . . ?
C12B C11B C23B 117.7(8) . . ?
C13B C12B C11B 120.3 . . ?
C13B C12B H12B 119.8 . . ?
C11B C12B H12B 119.8 . . ?
C12B C13B C8B 121.5 . . ?
C12B C13B H13B 119.2 . . ?
C8B C13B H13B 119.2 . . ?
C13B C8B C9B 118.5 . . ?
C13B C8B C7B 120.3(6) . . ?
C9B C8B C7B 121.0(6) . . ?
C10B C9B C8B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C9B C10B C11B 121.3 . . ?
C9B C10B H10B 119.3 . . ?
C11B C10B H10B 119.4 . . ?
C1B C14B C15B 107.1(13) . . ?
C1B C14B C16B 111.1(14) . . ?
C15B C14B C16B 110.9(14) . . ?
C1B C14B H14B 109.2 . . ?
C15B C14B H14B 109.2 . . ?
C16B C14B H14B 109.2 . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C14B C16B H16D 109.5 . . ?
C14B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C14B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C19B C17B C18B 116.1(14) . . ?
C19B C17B C3B 117.0(14) . . ?
C18B C17B C3B 114.5(14) . . ?
C19B C17B H17B 101.9 . . ?
C18B C17B H17B 101.9 . . ?
C3B C17B H17B 101.9 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17B C19B H19D 109.5 . . ?
C17B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C21B C20B C22B 112.8(15) . . ?
C21B C20B C5B 112.3(13) . . ?
C22B C20B C5B 111.1(14) . . ?
C21B C20B H20B 106.8 . . ?
C22B C20B H20B 106.8 . . ?
C5B C20B H20B 106.8 . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C20B C22B H22D 109.5 . . ?
C20B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C20B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
N1B C24B C25B 110.8(11) . . ?
N1B C24B C27B 112.5(13) . . ?
C25B C24B C27B 108.9(11) . . ?
N1B C24B H24B 108.2 . . ?
C25B C24B H24B 108.2 . . ?
C27B C24B H24B 108.2 . . ?
O3B C25B O4B 122.8(12) . . ?
O3B C25B C24B 124.4(12) . . ?
O4B C25B C24B 112.7(11) . . ?
O4B C26B H26D 109.5 . . ?
O4B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
O4B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C28B C27B C24B 115.6(12) . . ?
C28B C27B H27C 108.4 . . ?
C24B C27B H27C 108.4 . . ?
C28B C27B H27D 108.4 . . ?
C24B C27B H27D 108.4 . . ?
H27C C27B H27D 107.4 . . ?
C29B C28B C33B 117.3 . . ?
C29B C28B C27B 120.4(10) . . ?
C33B C28B C27B 122.2(10) . . ?
C30B C29B C28B 121.3 . . ?
C30B C29B H29B 119.4 . . ?
C28B C29B H29B 119.4 . . ?
C29B C30B C31B 121.0 . . ?
C29B C30B H30B 119.5 . . ?
C31B C30B H30B 119.6 . . ?
C32B C31B C30B 118.1 . . ?
C32B C31B H31B 120.9 . . ?
C30B C31B H31B 121.0 . . ?
C31B C32B C33B 121.1 . . ?
C31B C32B H32B 119.4 . . ?
C33B C32B H32B 119.4 . . ?
C32B C33B C28B 121.2 . . ?
C32B C33B H33B 119.4 . . ?
C28B C33B H33B 119.5 . . ?
C23C N1C C24C 121.7(18) . . ?
C23C N1C H1C 119.1 . . ?
C24C N1C H1C 119.1 . . ?
C25C O4C C26C 116.7(19) . . ?
C6C C1C C2C 121.4(11) . . ?
C6C C1C C14C 95.6(9) . . ?
C2C C1C C14C 142.8(12) . . ?
C1C C2C C3C 117.3(12) . . ?
C1C C2C H2C 121.4 . . ?
C3C C2C H2C 121.4 . . ?
C4C C3C C2C 120.5(11) . . ?
C4C C3C C17C 119.4(13) . . ?
C2C C3C C17C 120.1(13) . . ?
C3C C4C C5C 123.1(12) . . ?
C3C C4C H4C 118.4 . . ?
C5C C4C H4C 118.4 . . ?
C6C C5C C4C 114.0(10) . . ?
C6C C5C C20C 123.9(12) . . ?
C4C C5C C20C 121.5(12) . . ?
C1C C6C C5C 123.7(10) . . ?
C1C C6C C7C 95.6(8) . . ?
C5C C6C C7C 140.7(11) . . ?
O1C C7C C6C 115.2(14) . . ?
O1C C7C C8C 110.9(12) . . ?
C6C C7C C8C 117.0(12) . . ?
O1C C7C C14C 111.5(12) . . ?
C6C C7C C14C 84.5(7) . . ?
C8C C7C C14C 115.5(15) . . ?
O2C C23C N1C 121.4(19) . . ?
O2C C23C C11C 122.2(18) . . ?
N1C C23C C11C 114.6(12) . . ?
C10C C11C C12C 117.6 . . ?
C10C C11C C23C 123.0(10) . . ?
C12C C11C C23C 119.3(10) . . ?
C13C C12C C11C 120.9 . . ?
C12C C13C C8C 121.7 . . ?
C9C C8C C13C 117.1 . . ?
C9C C8C C7C 120.2(8) . . ?
C13C C8C C7C 122.5(8) . . ?
C8C C9C C10C 121.2 . . ?
C11C C10C C9C 121.1 . . ?
C16C C14C C1C 116.2(13) . . ?
C16C C14C C15C 110.8(13) . . ?
C1C C14C C15C 114.3(15) . . ?
C16C C14C C7C 118.7(14) . . ?
C1C C14C C7C 83.9(7) . . ?
C15C C14C C7C 110.7(13) . . ?
C14C C15C H15G 109.5 . . ?
C14C C15C H15H 109.5 . . ?
H15G C15C H15H 109.5 . . ?
C14C C15C H15I 109.5 . . ?
H15G C15C H15I 109.5 . . ?
H15H C15C H15I 109.5 . . ?
C14C C16C H16G 109.5 . . ?
C14C C16C H16H 109.5 . . ?
H16G C16C H16H 109.5 . . ?
C14C C16C H16I 109.5 . . ?
H16G C16C H16I 109.5 . . ?
H16H C16C H16I 109.5 . . ?
C19C C17C C18C 112.5(16) . . ?
C19C C17C C3C 112.5(16) . . ?
C18C C17C C3C 110.6(15) . . ?
C19C C17C H17C 106.9 . . ?
C18C C17C H17C 106.9 . . ?
C3C C17C H17C 106.9 . . ?
C17C C18C H18G 109.5 . . ?
C17C C18C H18H 109.5 . . ?
H18G C18C H18H 109.5 . . ?
C17C C18C H18I 109.5 . . ?
H18G C18C H18I 109.5 . . ?
H18H C18C H18I 109.5 . . ?
C17C C19C H19G 109.5 . . ?
C17C C19C H19H 109.5 . . ?
H19G C19C H19H 109.5 . . ?
C17C C19C H19I 109.5 . . ?
H19G C19C H19I 109.5 . . ?
H19H C19C H19I 109.5 . . ?
C21C C20C C22C 108.9(15) . . ?
C21C C20C C5C 111.3(15) . . ?
C22C C20C C5C 111.0(16) . . ?
C21C C20C H20C 108.5 . . ?
C22C C20C H20C 108.5 . . ?
C5C C20C H20C 108.5 . . ?
C20C C21C H21G 109.5 . . ?
C20C C21C H21H 109.5 . . ?
H21G C21C H21H 109.5 . . ?
C20C C21C H21I 109.5 . . ?
H21G C21C H21I 109.5 . . ?
H21H C21C H21I 109.5 . . ?
C20C C22C H22G 109.5 . . ?
C20C C22C H22H 109.5 . . ?
H22G C22C H22H 109.5 . . ?
C20C C22C H22I 109.5 . . ?
H22G C22C H22I 109.5 . . ?
H22H C22C H22I 109.5 . . ?
N1C C24C C25C 114.5(15) . . ?
N1C C24C C27C 111.3(15) . . ?
C25C C24C C27C 112.0(14) . . ?
N1C C24C H24C 106.1 . . ?
C25C C24C H24C 106.1 . . ?
C27C C24C H24C 106.1 . . ?
O3C C25C O4C 121.7(16) . . ?
O3C C25C C24C 122.3(15) . . ?
O4C C25C C24C 115.6(14) . . ?
C28C C27C C24C 114.0(13) . . ?
C28C C27C H27E 108.7 . . ?
C24C C27C H27E 108.7 . . ?
C28C C27C H27F 108.7 . . ?
C24C C27C H27F 108.7 . . ?
H27E C27C H27F 107.6 . . ?
C29C C28C C33C 118.1 . . ?
C29C C28C C27C 121.5(11) . . ?
C33C C28C C27C 120.4(11) . . ?
C28C C29C C30C 120.6 . . ?
C31C C30C C29C 121.3 . . ?
C32C C31C C30C 118.1 . . ?
C31C C32C C33C 120.8 . . ?
C32C C33C C28C 121.1 . . ?
C23D N1D C24D 121.6(11) . . ?
C23D N1D H1D 119.2 . . ?
C24D N1D H1D 119.2 . . ?
C25D O4D C26D 118.2(12) . . ?
C6D C1D C2D 122.0(9) . . ?
C6D C1D C14D 95.8(7) . . ?
C2D C1D C14D 142.1(9) . . ?
C1D C2D C3D 117.4(9) . . ?
C1D C2D H2D 121.3 . . ?
C3D C2D H2D 121.3 . . ?
C4D C3D C2D 120.5(9) . . ?
C4D C3D C17D 122.2(10) . . ?
C2D C3D C17D 117.2(10) . . ?
C3D C4D C5D 122.2(10) . . ?
C3D C4D H4D 118.9 . . ?
C5D C4D H4D 118.9 . . ?
C6D C5D C4D 115.8(9) . . ?
C6D C5D C20D 123.2(10) . . ?
C4D C5D C20D 120.3(10) . . ?
C1D C6D C5D 121.8(8) . . ?
C1D C6D C7D 95.7(7) . . ?
C5D C6D C7D 142.3(9) . . ?
O1D C7D C6D 112.6(10) . . ?
O1D C7D C8D 110.3(7) . . ?
C6D C7D C8D 114.5(9) . . ?
O1D C7D C14D 111.2(8) . . ?
C6D C7D C14D 84.6(6) . . ?
C8D C7D C14D 121.4(9) . . ?
O2D C23D N1D 119.4(10) . . ?
O2D C23D C11D 121.5(10) . . ?
N1D C23D C11D 118.1(8) . . ?
C10D C11D C12D 117.6 . . ?
C10D C11D C23D 123.0(6) . . ?
C12D C11D C23D 118.5(7) . . ?
C13D C12D C11D 120.9 . . ?
C12D C13D C8D 121.7 . . ?
C9D C8D C13D 117.1 . . ?
C9D C8D C7D 120.7(5) . . ?
C13D C8D C7D 121.3(5) . . ?
C8D C9D C10D 121.2 . . ?
C11D C10D C9D 121.1 . . ?
C16D C14D C1D 114.7(10) . . ?
C16D C14D C15D 110.4(11) . . ?
C1D C14D C15D 114.0(11) . . ?
C16D C14D C7D 120.8(13) . . ?
C1D C14D C7D 83.9(6) . . ?
C15D C14D C7D 110.9(10) . . ?
C14D C15D H15J 109.5 . . ?
C14D C15D H15K 109.5 . . ?
H15J C15D H15K 109.5 . . ?
C14D C15D H15L 109.5 . . ?
H15J C15D H15L 109.5 . . ?
H15K C15D H15L 109.5 . . ?
C14D C16D H16J 109.5 . . ?
C14D C16D H16K 109.5 . . ?
H16J C16D H16K 109.5 . . ?
C14D C16D H16L 109.5 . . ?
H16J C16D H16L 109.5 . . ?
H16K C16D H16L 109.5 . . ?
C19D C17D C18D 116.2(14) . . ?
C19D C17D C3D 112.7(11) . . ?
C18D C17D C3D 109.9(11) . . ?
C19D C17D H17D 105.7 . . ?
C18D C17D H17D 105.7 . . ?
C3D C17D H17D 105.7 . . ?
C17D C18D H18J 109.5 . . ?
C17D C18D H18K 109.5 . . ?
H18J C18D H18K 109.5 . . ?
C17D C18D H18L 109.5 . . ?
H18J C18D H18L 109.5 . . ?
H18K C18D H18L 109.5 . . ?
C17D C19D H19J 109.5 . . ?
C17D C19D H19K 109.5 . . ?
H19J C19D H19K 109.5 . . ?
C17D C19D H19L 109.5 . . ?
H19J C19D H19L 109.5 . . ?
H19K C19D H19L 109.5 . . ?
C21D C20D C22D 111.1(13) . . ?
C21D C20D C5D 110.9(13) . . ?
C22D C20D C5D 108.5(12) . . ?
C21D C20D H20D 108.7 . . ?
C22D C20D H20D 108.7 . . ?
C5D C20D H20D 108.7 . . ?
C20D C21D H21J 109.5 . . ?
C20D C21D H21K 109.5 . . ?
H21J C21D H21K 109.5 . . ?
C20D C21D H21L 109.5 . . ?
H21J C21D H21L 109.5 . . ?
H21K C21D H21L 109.5 . . ?
C20D C22D H22J 109.5 . . ?
C20D C22D H22K 109.5 . . ?
H22J C22D H22K 109.5 . . ?
C20D C22D H22L 109.5 . . ?
H22J C22D H22L 109.5 . . ?
H22K C22D H22L 109.5 . . ?
N1D C24D C25D 114.8(10) . . ?
N1D C24D C27D 109.9(11) . . ?
C25D C24D C27D 110.2(10) . . ?
N1D C24D H24D 107.2 . . ?
C25D C24D H24D 107.2 . . ?
C27D C24D H24D 107.2 . . ?
O3D C25D O4D 125.5(11) . . ?
O3D C25D C24D 120.6(10) . . ?
O4D C25D C24D 113.1(9) . . ?
C28D C27D C24D 110.3(9) . . ?
C28D C27D H27G 109.6 . . ?
C24D C27D H27G 109.6 . . ?
C28D C27D H27H 109.6 . . ?
C24D C27D H27H 109.6 . . ?
H27G C27D H27H 108.1 . . ?
C29D C28D C33D 118.1 . . ?
C29D C28D C27D 121.5(8) . . ?
C33D C28D C27D 120.4(8) . . ?
C28D C29D C30D 120.6 . . ?
C31D C30D C29D 121.3 . . ?
C32D C31D C30D 118.2 . . ?
C31D C32D C33D 120.8 . . ?
C32D C33D C28D 121.1 . . ?
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
N1A C23A 1.331(7) . ?
N1A C24A 1.450(8) . ?
N1A H1A 0.8600 . ?
O1A C7A 1.216(8) . ?
O2A C23A 1.226(8) . ?
O3A C25A 1.185(8) . ?
O4A C25A 1.286(8) . ?
O4A C26A 1.430(8) . ?
C1A C2A 1.381(8) . ?
C1A C6A 1.384(8) . ?
C1A C14A 1.492(8) . ?
C2A C3A 1.366(9) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.381(8) . ?
C3A C17A 1.499(8) . ?
C4A C5A 1.408(8) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.376(8) . ?
C5A C20A 1.514(8) . ?
C6A C7A 1.506(8) . ?
C7A C8A 1.471(6) . ?
C23A C11A 1.484(7) . ?
C11A C10A 1.3814 . ?
C11A C12A 1.3903 . ?
C12A C13A 1.3605 . ?
C12A H12A 0.9296 . ?
C13A C8A 1.3829 . ?
C13A H13A 0.9293 . ?
C8A C9A 1.3868 . ?
C9A C10A 1.3747 . ?
C9A H9A 0.9297 . ?
C10A H10A 0.9293 . ?
C14A C15A 1.511(10) . ?
C14A C16A 1.515(10) . ?
C14A H14A 0.9800 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C17A C19A 1.454(10) . ?
C17A C18A 1.495(9) . ?
C17A H17A 0.9800 . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C20A C21A 1.498(9) . ?
C20A C22A 1.505(9) . ?
C20A H20A 0.9800 . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C24A C25A 1.502(8) . ?
C24A C27A 1.515(8) . ?
C24A H24A 0.9800 . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C27A C28A 1.488(8) . ?
C27A H27A 0.9700 . ?
C27A H27B 0.9700 . ?
C28A C29A 1.3745 . ?
C28A C33A 1.3837 . ?
C29A C30A 1.3695 . ?
C29A H29A 0.9303 . ?
C30A C31A 1.3776 . ?
C30A H30A 0.9295 . ?
C31A C32A 1.3609 . ?
C31A H31A 0.9295 . ?
C32A C33A 1.3719 . ?
C32A H32A 0.9304 . ?
C33A H33A 0.9294 . ?
N1B C23B 1.334(9) . ?
N1B C24B 1.445(10) . ?
N1B H1B 0.8600 . ?
O1B C7B 1.225(9) . ?
O2B C23B 1.223(9) . ?
O3B C25B 1.185(9) . ?
O4B C25B 1.302(9) . ?
O4B C26B 1.443(10) . ?
C1B C2B 1.385(9) . ?
C1B C6B 1.394(9) . ?
C1B C14B 1.495(9) . ?
C2B C3B 1.366(9) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.372(9) . ?
C3B C17B 1.493(9) . ?
C4B C5B 1.411(9) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.380(9) . ?
C5B C20B 1.521(9) . ?
C6B C7B 1.491(9) . ?
C7B C8B 1.476(8) . ?
C23B C11B 1.488(8) . ?
C11B C10B 1.3814 . ?
C11B C12B 1.3901 . ?
C12B C13B 1.3605 . ?
C12B H12B 0.9297 . ?
C12B H12D 0.9949 . ?
C13B C8B 1.3828 . ?
C13B H13B 0.9295 . ?
C13B H13D 1.1098 . ?
C8B C9B 1.3868 . ?
C9B C10B 1.3748 . ?
C9B H9B 0.9297 . ?
C9B H9D 1.0436 . ?
C10B H10B 0.9292 . ?
C10B H10D 0.8826 . ?
C14B C15B 1.515(10) . ?
C14B C16B 1.524(10) . ?
C14B H14B 0.9800 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C17B C19B 1.430(10) . ?
C17B C18B 1.490(10) . ?
C17B H17B 0.9800 . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?
C19B H19D 0.9600 . ?
C19B H19E 0.9600 . ?
C19B H19F 0.9600 . ?
C20B C21B 1.496(10) . ?
C20B C22B 1.515(10) . ?
C20B H20B 0.9800 . ?
C21B H21D 0.9600 . ?
C21B H21E 0.9600 . ?
C21B H21F 0.9600 . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?
C24B C25B 1.515(9) . ?
C24B C27B 1.521(10) . ?
C24B H24B 0.9800 . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 0.9600 . ?
C27B C28B 1.488(9) . ?
C27B H27C 0.9700 . ?
C27B H27D 0.9700 . ?
C28B C29B 1.3746 . ?
C28B C33B 1.3835 . ?
C29B C30B 1.3692 . ?
C29B H29B 0.9302 . ?
C30B C31B 1.3774 . ?
C30B H30B 0.9296 . ?
C31B C32B 1.3609 . ?
C31B H31B 0.9295 . ?
C32B C33B 1.3716 . ?
C32B H32B 0.9303 . ?
C33B H33B 0.9296 . ?
N1C C23C 1.347(10) . ?
N1C C24C 1.433(11) . ?
N1C H1C 0.8600 . ?
O1C C7C 1.405(10) . ?
O2C C23C 1.233(10) . ?
O3C C25C 1.218(10) . ?
O4C C25C 1.315(10) . ?
O4C C26C 1.434(11) . ?
C1C C6C 1.354(9) . ?
C1C C2C 1.372(9) . ?
C1C C14C 1.523(9) . ?
C2C C3C 1.384(10) . ?
C2C H2C 0.9300 . ?
C3C C4C 1.366(10) . ?
C3C C17C 1.536(10) . ?
C4C C5C 1.402(10) . ?
C4C H4C 0.9300 . ?
C5C C6C 1.380(9) . ?
C5C C20C 1.516(10) . ?
C6C C7C 1.514(9) . ?
C7C C8C 1.514(9) . ?
C7C C14C 1.656(10) . ?
C23C C11C 1.483(9) . ?
C11C C10C 1.3669 . ?
C11C C12C 1.3740 . ?
C12C C13C 1.3572 . ?
C12C H12C 0.9299 . ?
C13C C8C 1.3813 . ?
C13C H13C 0.9294 . ?
C8C C9C 1.3600 . ?
C9C C10C 1.3784 . ?
C9C H9C 0.9298 . ?
C10C H10C 0.9294 . ?
C14C C16C 1.493(10) . ?
C14C C15C 1.523(10) . ?
C15C H15G 0.9600 . ?
C15C H15H 0.9600 . ?
C15C H15I 0.9600 . ?
C16C H16G 0.9600 . ?
C16C H16H 0.9600 . ?
C16C H16I 0.9600 . ?
C17C C19C 1.459(11) . ?
C17C C18C 1.477(11) . ?
C17C H17C 0.9800 . ?
C18C H18G 0.9600 . ?
C18C H18H 0.9600 . ?
C18C H18I 0.9600 . ?
C19C H19G 0.9600 . ?
C19C H19H 0.9600 . ?
C19C H19I 0.9600 . ?
C20C C21C 1.510(11) . ?
C20C C22C 1.511(11) . ?
C20C H20C 0.9800 . ?
C21C H21G 0.9600 . ?
C21C H21H 0.9600 . ?
C21C H21I 0.9600 . ?
C22C H22G 0.9600 . ?
C22C H22H 0.9600 . ?
C22C H22I 0.9600 . ?
C24C C25C 1.490(10) . ?
C24C C27C 1.519(10) . ?
C24C H24C 0.9800 . ?
C27C C28C 1.480(9) . ?
C27C H27E 0.9700 . ?
C27C H27F 0.9700 . ?
C28C C29C 1.3679 . ?
C28C C33C 1.3764 . ?
C29C C30C 1.3757 . ?
C29C H29C 0.9303 . ?
C30C C31C 1.3699 . ?
C30C H30C 0.9293 . ?
C31C C32C 1.3663 . ?
C31C H31C 0.9296 . ?
C32C C33C 1.3738 . ?
C32C H32C 0.9303 . ?
C33C H33C 0.9293 . ?
N1D C23D 1.342(9) . ?
N1D C24D 1.437(9) . ?
N1D H1D 0.8600 . ?
O1D C7D 1.414(8) . ?
O2D C23D 1.234(9) . ?
O3D C25D 1.231(9) . ?
O4D C25D 1.331(9) . ?
O4D C26D 1.441(9) . ?
C1D C6D 1.357(9) . ?
C1D C2D 1.368(9) . ?
C1D C14D 1.521(9) . ?
C2D C3D 1.379(9) . ?
C2D H2D 0.9300 . ?
C3D C4D 1.359(9) . ?
C3D C17D 1.536(9) . ?
C4D C5D 1.398(9) . ?
C4D H4D 0.9300 . ?
C5D C6D 1.374(8) . ?
C5D C20D 1.518(9) . ?
C6D C7D 1.513(8) . ?
C7D C8D 1.520(8) . ?
C7D C14D 1.660(9) . ?
C23D C11D 1.484(7) . ?
C11D C10D 1.3669 . ?
C11D C12D 1.3740 . ?
C12D C13D 1.3574 . ?
C12D H12D 0.9297 . ?
C13D C8D 1.3814 . ?
C13D H13D 0.9293 . ?
C8D C9D 1.3598 . ?
C9D C10D 1.3785 . ?
C9D H9D 0.9299 . ?
C10D H10D 0.9294 . ?
C14D C16D 1.496(9) . ?
C14D C15D 1.524(10) . ?
C15D H15J 0.9600 . ?
C15D H15K 0.9600 . ?
C15D H15L 0.9600 . ?
C16D H16J 0.9600 . ?
C16D H16K 0.9600 . ?
C16D H16L 0.9600 . ?
C17D C19D 1.444(10) . ?
C17D C18D 1.463(10) . ?
C17D H17D 0.9800 . ?
C18D H18J 0.9600 . ?
C18D H18K 0.9600 . ?
C18D H18L 0.9600 . ?
C19D H19J 0.9600 . ?
C19D H19K 0.9600 . ?
C19D H19L 0.9600 . ?
C20D C21D 1.500(10) . ?
C20D C22D 1.514(10) . ?
C20D H20D 0.9800 . ?
C21D H21J 0.9600 . ?
C21D H21K 0.9600 . ?
C21D H21L 0.9600 . ?
C22D H22J 0.9600 . ?
C22D H22K 0.9600 . ?
C22D H22L 0.9600 . ?
C24D C25D 1.496(9) . ?
C24D C27D 1.528(9) . ?
C24D H24D 0.9800 . ?
C26D H26J 0.9600 . ?
C26D H26K 0.9600 . ?
C26D H26L 0.9600 . ?
C27D C28D 1.480(8) . ?
C27D H27G 0.9700 . ?
C27D H27H 0.9700 . ?
C28D C29D 1.3680 . ?
C28D C33D 1.3765 . ?
C29D C30D 1.3755 . ?
C29D H29D 0.9304 . ?
C30D C31D 1.3699 . ?
C30D H30D 0.9294 . ?
C31D C32D 1.3665 . ?
C31D H31D 0.9296 . ?
C32D C33D 1.3736 . ?
C32D H32D 0.9304 . ?
C33D H33D 0.9295 . ?
