#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:24:55 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180392 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/61/7206109.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_7206109
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                   22.199(4)
_cell_length_b                   9.3700(17)
_cell_length_c                   29.003(6)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      13.19
_cell_measurement_theta_min      3.61
_cell_volume                     6033(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  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_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            28179
_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    1.131
_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         0.203
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         5399
_refine_ls_number_restraints     578
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.1427
_refine_ls_R_factor_gt           0.0910
_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)+(0.1597P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2415
_refine_ls_wR_factor_ref         0.2889
_reflns_number_gt                3268
_reflns_number_total             5399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00795a.txt
_cod_data_source_block           32.7%C,59.6%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               7206109
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 0.3866(5) 0.9481(11) 0.4479(4) 0.064(3) Uani 0.673(11) 1 d PDU A 1
H1A H 0.3734 1.0340 0.4503 0.077 Uiso 0.673(11) 1 calc PR A 1
O1A O 0.1011(5) 1.1042(17) 0.3556(5) 0.117(5) Uani 0.673(11) 1 d PDU A 1
O2A O 0.3834(6) 0.7477(11) 0.4065(5) 0.073(4) Uani 0.673(11) 1 d PDU A 1
O3A O 0.5428(4) 0.9346(14) 0.4736(6) 0.143(5) Uani 0.673(11) 1 d PDU A 1
O4A O 0.4875(6) 1.0853(17) 0.4339(6) 0.101(4) Uani 0.673(11) 1 d PDU A 1
C1A C 0.1309(6) 1.0407(12) 0.2493(3) 0.084(5) Uiso 0.673(11) 1 d PD A 1
C2A C 0.1133(6) 0.9806(13) 0.2079(4) 0.098(5) Uiso 0.673(11) 1 d PD A 1
H2A H 0.1198 1.0324 0.1810 0.117 Uiso 0.673(11) 1 calc PR A 1
C3A C 0.0869(6) 0.8493(13) 0.2042(3) 0.088(4) Uiso 0.673(11) 1 d PDU A 1
C4A C 0.0790(8) 0.7732(13) 0.2443(3) 0.092(6) Uiso 0.673(11) 1 d PD A 1
H4A H 0.0635 0.6810 0.2428 0.111 Uiso 0.673(11) 1 calc PR A 1
C5A C 0.0937(7) 0.8316(10) 0.2876(3) 0.079(4) Uiso 0.673(11) 1 d PDU A 1
C6A C 0.1201(7) 0.9636(12) 0.2893(3) 0.081(6) Uiso 0.673(11) 1 d PDU A 1
C7A C 0.1367(4) 1.0283(11) 0.3351(3) 0.080(3) Uani 0.673(11) 1 d PDU A 1
C23A C 0.3591(6) 0.8580(14) 0.4194(6) 0.064(4) Uani 0.673(11) 1 d PDU A 1
C11A C 0.3010(3) 0.9064(11) 0.3994(3) 0.070(5) Uiso 0.673(11) 1 d PGDU A 1
C12A C 0.2853(4) 0.8527(10) 0.3563(3) 0.080(5) Uiso 0.673(11) 1 d PGDU A 1
H12A H 0.3109 0.7892 0.3414 0.096 Uiso 0.673(11) 1 d PG A 1
C13A C 0.2327(4) 0.8927(9) 0.3360(3) 0.077(4) Uiso 0.673(11) 1 d PGD A 1
H13A H 0.2229 0.8556 0.3072 0.092 Uiso 0.673(11) 1 d PG A 1
C8A C 0.1936(3) 0.9872(9) 0.3571(3) 0.070(3) Uiso 0.673(11) 1 d PGDU A 1
C9A C 0.2090(3) 1.0415(9) 0.4000(3) 0.077(3) Uiso 0.673(11) 1 d PGDU A 1
H9A H 0.1833 1.1049 0.4149 0.092 Uiso 0.673(11) 1 d PG A 1
C10A C 0.2622(4) 1.0013(10) 0.4205(3) 0.073(3) Uiso 0.673(11) 1 d PGDU A 1
H10A H 0.2723 1.0388 0.4492 0.087 Uiso 0.673(11) 1 d PG A 1
C14A C 0.1670(7) 1.1743(13) 0.2498(6) 0.130(5) Uani 0.673(11) 1 d PDU A 1
H14A H 0.1767 1.1965 0.2820 0.156 Uiso 0.673(11) 1 calc PR A 1
C15A C 0.1289(9) 1.2953(17) 0.2310(13) 0.209(11) Uani 0.673(11) 1 d PDU A 1
H15A H 0.1522 1.3817 0.2307 0.313 Uiso 0.673(11) 1 calc PR A 1
H15B H 0.0941 1.3080 0.2502 0.313 Uiso 0.673(11) 1 calc PR A 1
H15C H 0.1163 1.2728 0.2002 0.313 Uiso 0.673(11) 1 calc PR A 1
C16A C 0.2258(7) 1.166(2) 0.2232(10) 0.170(8) Uani 0.673(11) 1 d PDU A 1
H16A H 0.2454 1.2569 0.2237 0.255 Uiso 0.673(11) 1 calc PR A 1
H16B H 0.2176 1.1389 0.1918 0.255 Uiso 0.673(11) 1 calc PR A 1
H16C H 0.2515 1.0954 0.2371 0.255 Uiso 0.673(11) 1 calc PR A 1
C17A C 0.0709(7) 0.7872(18) 0.1581(4) 0.121(5) Uani 0.673(11) 1 d PDU A 1
H17A H 0.0635 0.8713 0.1389 0.146 Uiso 0.673(11) 1 calc PR A 1
C18A C 0.1245(9) 0.719(3) 0.1362(7) 0.183(10) Uani 0.673(11) 1 d PDU A 1
H18A H 0.1589 0.7799 0.1395 0.274 Uiso 0.673(11) 1 calc PR A 1
H18B H 0.1165 0.7031 0.1040 0.274 Uiso 0.673(11) 1 calc PR A 1
H18C H 0.1324 0.6289 0.1509 0.274 Uiso 0.673(11) 1 calc PR A 1
C19A C 0.0148(10) 0.710(3) 0.1562(8) 0.177(9) Uani 0.673(11) 1 d PDU A 1
H19A H 0.0078 0.6779 0.1252 0.266 Uiso 0.673(11) 1 calc PR A 1
H19B H -0.0176 0.7709 0.1657 0.266 Uiso 0.673(11) 1 calc PR A 1
H19C H 0.0168 0.6286 0.1763 0.266 Uiso 0.673(11) 1 calc PR A 1
C20A C 0.0820(5) 0.7469(12) 0.3313(3) 0.090(4) Uani 0.673(11) 1 d PDU A 1
H20A H 0.1024 0.7988 0.3562 0.108 Uiso 0.673(11) 1 calc PR A 1
C21A C 0.0167(7) 0.743(3) 0.3442(8) 0.142(7) Uani 0.673(11) 1 d PDU A 1
H21A H -0.0035 0.8238 0.3307 0.213 Uiso 0.673(11) 1 calc PR A 1
H21B H 0.0128 0.7471 0.3771 0.213 Uiso 0.673(11) 1 calc PR A 1
H21C H -0.0011 0.6567 0.3329 0.213 Uiso 0.673(11) 1 calc PR A 1
C22A C 0.1110(9) 0.6020(16) 0.3294(6) 0.152(7) Uani 0.673(11) 1 d PDU A 1
H22A H 0.1538 0.6118 0.3330 0.228 Uiso 0.673(11) 1 calc PR A 1
H22B H 0.1024 0.5580 0.3003 0.228 Uiso 0.673(11) 1 calc PR A 1
H22C H 0.0954 0.5435 0.3539 0.228 Uiso 0.673(11) 1 calc PR A 1
C24A C 0.4385(4) 0.9052(12) 0.4751(3) 0.070(3) Uani 0.673(11) 1 d PDU A 1
H24A H 0.4436 0.8021 0.4709 0.084 Uiso 0.673(11) 1 calc PR A 1
C25A C 0.4959(4) 0.9758(13) 0.4596(4) 0.083(4) Uani 0.673(11) 1 d PDU A 1
C26A C 0.5390(8) 1.1653(19) 0.4188(9) 0.128(7) Uani 0.673(11) 1 d PDU A 1
H26A H 0.5605 1.2007 0.4452 0.192 Uiso 0.673(11) 1 calc PR A 1
H26B H 0.5259 1.2441 0.4002 0.192 Uiso 0.673(11) 1 calc PR A 1
H26C H 0.5650 1.1047 0.4011 0.192 Uiso 0.673(11) 1 calc PR A 1
C27A C 0.4279(6) 0.9313(14) 0.5262(3) 0.086(4) Uani 0.673(11) 1 d PDU A 1
H27A H 0.4646 0.9095 0.5429 0.103 Uiso 0.673(11) 1 calc PR A 1
H27B H 0.4190 1.0315 0.5309 0.103 Uiso 0.673(11) 1 calc PR A 1
C28A C 0.3778(4) 0.8441(9) 0.5454(4) 0.075(3) Uiso 0.673(11) 1 d PGDU A 1
C29A C 0.3253(5) 0.9097(8) 0.5592(5) 0.113(5) Uiso 0.673(11) 1 d PGDU A 1
H29A H 0.3213 1.0079 0.5555 0.136 Uiso 0.673(11) 1 d PG A 1
C30A C 0.2789(4) 0.8334(12) 0.5781(5) 0.134(6) Uiso 0.673(11) 1 d PGU A 1
H30A H 0.2441 0.8806 0.5874 0.161 Uiso 0.673(11) 1 d PG A 1
C31A C 0.2830(5) 0.6877(12) 0.5837(5) 0.129(6) Uiso 0.673(11) 1 d PGU A 1
H31A H 0.2518 0.6362 0.5971 0.154 Uiso 0.673(11) 1 d PG A 1
C32A C 0.3341(6) 0.6214(8) 0.5690(5) 0.120(5) Uiso 0.673(11) 1 d PG A 1
H32A H 0.3373 0.5228 0.5717 0.144 Uiso 0.673(11) 1 d PG A 1
C33A C 0.3810(5) 0.6975(9) 0.5503(4) 0.100(4) Uiso 0.673(11) 1 d PGD A 1
H33A H 0.4155 0.6496 0.5408 0.120 Uiso 0.673(11) 1 d PG A 1
N1B N 0.3522(9) 0.449(3) 0.4286(8) 0.058(6) Uiso 0.404(11) 1 d PDU B 2
H1B H 0.3674 0.5309 0.4218 0.069 Uiso 0.404(11) 1 calc PR B 2
O1B O 0.6394(7) 0.6193(18) 0.5118(5) 0.094(5) Uiso 0.404(11) 1 d PDU B 2
O2B O 0.3538(10) 0.256(2) 0.4734(11) 0.081(9) Uiso 0.404(11) 1 d PDU B 2
O3B O 0.1963(7) 0.4004(19) 0.4274(8) 0.105(7) Uiso 0.404(11) 1 d PDU B 2
O4B O 0.2500(7) 0.5939(15) 0.4355(6) 0.074(5) Uiso 0.404(11) 1 d PDU B 2
C1B C 0.6052(9) 0.5904(19) 0.6208(5) 0.084(8) Uiso 0.404(11) 1 d PD B 2
C2B C 0.6252(9) 0.552(2) 0.6641(5) 0.100(8) Uiso 0.404(11) 1 d PD B 2
H2B H 0.6152 0.6087 0.6893 0.120 Uiso 0.404(11) 1 calc PR B 2
C3B C 0.6595(8) 0.4329(19) 0.6707(5) 0.080(6) Uiso 0.404(11) 1 d PD B 2
C4B C 0.6752(9) 0.352(2) 0.6332(5) 0.072(6) Uiso 0.404(11) 1 d PD B 2
H4B H 0.7001 0.2736 0.6376 0.087 Uiso 0.404(11) 1 calc PR B 2
C5B C 0.6551(14) 0.383(2) 0.5881(5) 0.12(2) Uiso 0.404(11) 1 d PD B 2
C6B C 0.6206(9) 0.5047(18) 0.5831(4) 0.069(10) Uiso 0.404(11) 1 d PDU B 2
C7B C 0.6036(6) 0.5544(17) 0.5359(4) 0.073(5) Uiso 0.404(11) 1 d PDU B 2
C23B C 0.3768(8) 0.369(3) 0.4617(8) 0.058(7) Uiso 0.404(11) 1 d PDU B 2
C11B C 0.4377(5) 0.4093(19) 0.4783(5) 0.100(12) Uiso 0.404(11) 1 d PGDU B 2
C12B C 0.4561(6) 0.3648(16) 0.5219(5) 0.053(7) Uiso 0.404(11) 1 d PGDU B 2
H12B H 0.4315 0.3045 0.5391 0.064 Uiso 0.404(11) 1 d PG B 2
C13B C 0.5098(6) 0.4091(13) 0.5395(4) 0.060(5) Uiso 0.404(11) 1 d PGDU B 2
H13B H 0.5214 0.3782 0.5686 0.072 Uiso 0.404(11) 1 d PG B 2
C8B C 0.5474(5) 0.4992(14) 0.5150(4) 0.073(5) Uiso 0.404(11) 1 d PGDU B 2
C9B C 0.5294(5) 0.5442(14) 0.4716(4) 0.057(4) Uiso 0.404(11) 1 d PGDU B 2
H9B H 0.5540 0.6046 0.4544 0.068 Uiso 0.404(11) 1 d PG B 2
C10B C 0.4750(6) 0.4997(17) 0.4538(4) 0.061(6) Uiso 0.404(11) 1 d PGDU B 2
H10B H 0.4632 0.5311 0.4248 0.073 Uiso 0.404(11) 1 d PG B 2
C14B C 0.5667(11) 0.721(2) 0.6152(9) 0.125(8) Uiso 0.404(11) 1 d PDU B 2
H14B H 0.5619 0.7417 0.5823 0.150 Uiso 0.404(11) 1 calc PR B 2
C15B C 0.5997(17) 0.843(3) 0.6384(14) 0.158(13) Uiso 0.404(11) 1 d PDU B 2
H15D H 0.5762 0.9284 0.6357 0.238 Uiso 0.404(11) 1 calc PR B 2
H15E H 0.6380 0.8566 0.6237 0.238 Uiso 0.404(11) 1 calc PR B 2
H15F H 0.6057 0.8208 0.6704 0.238 Uiso 0.404(11) 1 calc PR B 2
C16B C 0.5049(12) 0.698(5) 0.637(2) 0.168(15) Uiso 0.404(11) 1 d PDU B 2
H16D H 0.4895 0.6068 0.6280 0.252 Uiso 0.404(11) 1 calc PR B 2
H16E H 0.4780 0.7718 0.6265 0.252 Uiso 0.404(11) 1 calc PR B 2
H16F H 0.5084 0.7028 0.6699 0.252 Uiso 0.404(11) 1 calc PR B 2
C17B C 0.6729(10) 0.386(3) 0.7188(6) 0.144(12) Uiso 0.404(11) 1 d PDU B 2
H17B H 0.6537 0.4622 0.7367 0.173 Uiso 0.404(11) 1 calc PR B 2
C18B C 0.6392(14) 0.258(3) 0.7349(11) 0.147(13) Uiso 0.404(11) 1 d PDU B 2
H18D H 0.5968 0.2739 0.7307 0.221 Uiso 0.404(11) 1 calc PR B 2
H18E H 0.6474 0.2427 0.7670 0.221 Uiso 0.404(11) 1 calc PR B 2
H18F H 0.6515 0.1765 0.7175 0.221 Uiso 0.404(11) 1 calc PR B 2
C19B C 0.7341(10) 0.399(3) 0.7336(9) 0.097(8) Uiso 0.404(11) 1 d PDU B 2
H19D H 0.7550 0.4645 0.7139 0.146 Uiso 0.404(11) 1 calc PR B 2
H19E H 0.7533 0.3070 0.7320 0.146 Uiso 0.404(11) 1 calc PR B 2
H19F H 0.7352 0.4330 0.7648 0.146 Uiso 0.404(11) 1 calc PR B 2
C20B C 0.6701(11) 0.291(3) 0.5468(7) 0.124(8) Uiso 0.404(11) 1 d PDU B 2
H20B H 0.6680 0.3527 0.5196 0.149 Uiso 0.404(11) 1 calc PR B 2
C21B C 0.7331(11) 0.234(3) 0.5486(12) 0.125(10) Uiso 0.404(11) 1 d PDU B 2
H21D H 0.7589 0.3025 0.5632 0.187 Uiso 0.404(11) 1 calc PR B 2
H21E H 0.7471 0.2157 0.5178 0.187 Uiso 0.404(11) 1 calc PR B 2
H21F H 0.7336 0.1464 0.5659 0.187 Uiso 0.404(11) 1 calc PR B 2
C22B C 0.6236(16) 0.175(5) 0.540(2) 0.212(19) Uiso 0.404(11) 1 d PDU B 2
H22D H 0.5846 0.2172 0.5357 0.319 Uiso 0.404(11) 1 calc PR B 2
H22E H 0.6231 0.1126 0.5659 0.319 Uiso 0.404(11) 1 calc PR B 2
H22F H 0.6337 0.1206 0.5125 0.319 Uiso 0.404(11) 1 calc PR B 2
C24B C 0.2994(7) 0.397(3) 0.4039(6) 0.077(7) Uiso 0.404(11) 1 d PDU B 2
H24B H 0.2977 0.2927 0.4075 0.092 Uiso 0.404(11) 1 calc PR B 2
C25B C 0.2433(7) 0.4600(19) 0.4252(9) 0.080(7) Uiso 0.404(11) 1 d PDU B 2
C26B C 0.1974(11) 0.670(3) 0.4511(10) 0.083(8) Uiso 0.404(11) 1 d PDU B 2
H26D H 0.1935 0.7577 0.4340 0.125 Uiso 0.404(11) 1 calc PR B 2
H26E H 0.2016 0.6920 0.4833 0.125 Uiso 0.404(11) 1 calc PR B 2
H26F H 0.1622 0.6128 0.4464 0.125 Uiso 0.404(11) 1 calc PR B 2
C27B C 0.3016(10) 0.431(3) 0.3528(6) 0.078(6) Uiso 0.404(11) 1 d PDU B 2
H27C H 0.2640 0.4014 0.3388 0.094 Uiso 0.404(11) 1 calc PR B 2
H27D H 0.3048 0.5338 0.3492 0.094 Uiso 0.404(11) 1 calc PR B 2
C28B C 0.3522(8) 0.363(2) 0.3272(7) 0.078(7) Uiso 0.404(11) 1 d PGDU B 2
C29B C 0.4042(10) 0.4378(19) 0.3183(9) 0.119(9) Uiso 0.404(11) 1 d PGDU B 2
H29B H 0.4080 0.5308 0.3292 0.143 Uiso 0.404(11) 1 d PG B 2
C30B C 0.4505(9) 0.378(2) 0.2938(9) 0.145(10) Uiso 0.404(11) 1 d PGU B 2
H30B H 0.4851 0.4315 0.2881 0.173 Uiso 0.404(11) 1 d PG B 2
C31B C 0.4467(9) 0.240(3) 0.2775(9) 0.145(11) Uiso 0.404(11) 1 d PG B 2
H31B H 0.4778 0.2006 0.2603 0.175 Uiso 0.404(11) 1 d PG B 2
C32B C 0.3960(10) 0.164(2) 0.2871(8) 0.129(9) Uiso 0.404(11) 1 d PG B 2
H32B H 0.3930 0.0703 0.2771 0.155 Uiso 0.404(11) 1 d PG B 2
C33B C 0.3493(9) 0.224(2) 0.3114(7) 0.113(8) Uiso 0.404(11) 1 d PGDU B 2
H33B H 0.3150 0.1697 0.3174 0.136 Uiso 0.404(11) 1 d PG B 2
N1C N 0.3711(9) 0.949(3) 0.4558(7) 0.063(7) Uiso 0.327(11) 1 d PDU A 3
H1C H 0.3490 1.0208 0.4630 0.075 Uiso 0.327(11) 1 calc PR A 3
O1C O 0.1129(10) 1.154(2) 0.3415(7) 0.101(10) Uiso 0.327(11) 1 d PDU A 3
O2C O 0.3737(14) 0.744(3) 0.4163(11) 0.073(10) Uiso 0.327(11) 1 d PDU A 3
O3C O 0.5259(10) 0.987(4) 0.4902(10) 0.148(12) Uiso 0.327(11) 1 d PDU A 3
O4C O 0.4739(14) 1.071(5) 0.4304(13) 0.108(8) Uiso 0.327(11) 1 d PDU A 3
C1C C 0.1339(11) 1.009(2) 0.2444(5) 0.087(11) Uiso 0.327(11) 1 d PD A 3
C2C C 0.1159(12) 0.945(3) 0.2042(6) 0.110(13) Uiso 0.327(11) 1 d PD A 3
H2C H 0.1272 0.9814 0.1756 0.132 Uiso 0.327(11) 1 calc PR A 3
C3C C 0.0802(13) 0.825(3) 0.2079(6) 0.101(11) Uiso 0.327(11) 1 d PDU A 3
C4C C 0.0639(11) 0.772(2) 0.2500(6) 0.063(8) Uiso 0.327(11) 1 d PD A 3
H4C H 0.0398 0.6913 0.2511 0.076 Uiso 0.327(11) 1 calc PR A 3
C5C C 0.0818(13) 0.836(2) 0.2915(5) 0.099(12) Uiso 0.327(11) 1 d PDU A 3
C6C C 0.1173(10) 0.955(2) 0.2860(5) 0.065(10) Uiso 0.327(11) 1 d PDU A 3
C7C C 0.1502(6) 1.0659(16) 0.3147(5) 0.092(8) Uiso 0.327(11) 1 d PDU A 3
C23C C 0.3557(15) 0.868(3) 0.4194(12) 0.072(8) Uiso 0.327(11) 1 d PDU A 3
C11C C 0.3024(6) 0.9194(18) 0.3936(5) 0.046(7) Uiso 0.327(11) 1 d PGDU A 3
C12C C 0.2908(6) 0.8656(16) 0.3504(5) 0.042(6) Uiso 0.327(11) 1 d PGDU A 3
H12C H 0.3161 0.7962 0.3381 0.050 Uiso 0.327(11) 1 d PG A 3
C13C C 0.2430(6) 0.9124(15) 0.3254(4) 0.060(6) Uiso 0.327(11) 1 d PGD A 3
H13C H 0.2366 0.8754 0.2961 0.072 Uiso 0.327(11) 1 d PG A 3
C8C C 0.2036(5) 1.0136(15) 0.3425(5) 0.052(5) Uiso 0.327(11) 1 d PGDU A 3
C9C C 0.2173(6) 1.0730(14) 0.3840(5) 0.059(5) Uiso 0.327(11) 1 d PGDU A 3
H9C H 0.1933 1.1463 0.3955 0.071 Uiso 0.327(11) 1 d PG A 3
C10C C 0.2660(6) 1.0266(17) 0.4093(4) 0.068(7) Uiso 0.327(11) 1 d PGDU A 3
H10C H 0.2743 1.0689 0.4377 0.082 Uiso 0.327(11) 1 d PG A 3
C14C C 0.1648(9) 1.1404(19) 0.2640(6) 0.125(9) Uiso 0.327(11) 1 d PDU A 3
C15C C 0.1295(18) 1.279(3) 0.2592(13) 0.189(19) Uiso 0.327(11) 1 d PDU A 3
H15G H 0.0890 1.2647 0.2697 0.284 Uiso 0.327(11) 1 calc PR A 3
H15H H 0.1291 1.3080 0.2274 0.284 Uiso 0.327(11) 1 calc PR A 3
H15I H 0.1484 1.3521 0.2774 0.284 Uiso 0.327(11) 1 calc PR A 3
C16C C 0.2292(10) 1.162(3) 0.2511(10) 0.108(10) Uiso 0.327(11) 1 d PDU A 3
H16G H 0.2509 1.0743 0.2550 0.161 Uiso 0.327(11) 1 calc PR A 3
H16H H 0.2466 1.2343 0.2705 0.161 Uiso 0.327(11) 1 calc PR A 3
H16I H 0.2317 1.1918 0.2195 0.161 Uiso 0.327(11) 1 calc PR A 3
C17C C 0.0572(13) 0.751(3) 0.1640(7) 0.129(10) Uiso 0.327(11) 1 d PDU A 3
H17C H 0.0641 0.8180 0.1386 0.155 Uiso 0.327(11) 1 calc PR A 3
C18C C 0.0938(17) 0.624(4) 0.1540(15) 0.154(14) Uiso 0.327(11) 1 d PDU A 3
H18G H 0.1358 0.6492 0.1545 0.231 Uiso 0.327(11) 1 calc PR A 3
H18H H 0.0835 0.5876 0.1240 0.231 Uiso 0.327(11) 1 calc PR A 3
H18I H 0.0862 0.5521 0.1768 0.231 Uiso 0.327(11) 1 calc PR A 3
C19C C -0.0074(12) 0.724(6) 0.1652(19) 0.134(13) Uiso 0.327(11) 1 d PDU A 3
H19G H -0.0281 0.8103 0.1736 0.201 Uiso 0.327(11) 1 calc PR A 3
H19H H -0.0159 0.6511 0.1875 0.201 Uiso 0.327(11) 1 calc PR A 3
H19I H -0.0207 0.6936 0.1353 0.201 Uiso 0.327(11) 1 calc PR A 3
C20C C 0.0585(13) 0.785(3) 0.3378(6) 0.108(9) Uiso 0.327(11) 1 d PDU A 3
H20C H 0.0536 0.8687 0.3578 0.129 Uiso 0.327(11) 1 calc PR A 3
C21C C -0.0019(14) 0.713(5) 0.3335(16) 0.148(16) Uiso 0.327(11) 1 d PDU A 3
H21G H -0.0334 0.7822 0.3371 0.223 Uiso 0.327(11) 1 calc PR A 3
H21H H -0.0057 0.6409 0.3569 0.223 Uiso 0.327(11) 1 calc PR A 3
H21I H -0.0052 0.6693 0.3036 0.223 Uiso 0.327(11) 1 calc PR A 3
C22C C 0.1023(19) 0.684(5) 0.3608(15) 0.192(17) Uiso 0.327(11) 1 d PDU A 3
H22G H 0.0875 0.6593 0.3908 0.289 Uiso 0.327(11) 1 calc PR A 3
H22H H 0.1408 0.7301 0.3637 0.289 Uiso 0.327(11) 1 calc PR A 3
H22I H 0.1064 0.5997 0.3424 0.289 Uiso 0.327(11) 1 calc PR A 3
C24C C 0.4236(8) 0.918(3) 0.4828(6) 0.088(8) Uiso 0.327(11) 1 d PDU A 3
H24C H 0.4318 0.8158 0.4784 0.106 Uiso 0.327(11) 1 calc PR A 3
C25C C 0.4792(9) 0.994(4) 0.4681(8) 0.088(8) Uiso 0.327(11) 1 d PDU A 3
C26C C 0.527(2) 1.139(7) 0.413(2) 0.148(16) Uiso 0.327(11) 1 d PDU A 3
H26G H 0.5588 1.1312 0.4347 0.222 Uiso 0.327(11) 1 calc PR A 3
H26H H 0.5182 1.2380 0.4070 0.222 Uiso 0.327(11) 1 calc PR A 3
H26I H 0.5385 1.0940 0.3843 0.222 Uiso 0.327(11) 1 calc PR A 3
C27C C 0.4106(11) 0.937(3) 0.5339(6) 0.086(8) Uiso 0.327(11) 1 d PDU A 3
H27E H 0.4471 0.9179 0.5512 0.103 Uiso 0.327(11) 1 calc PR A 3
H27F H 0.3992 1.0353 0.5394 0.103 Uiso 0.327(11) 1 calc PR A 3
C28C C 0.3621(8) 0.8422(18) 0.5510(7) 0.080(7) Uiso 0.327(11) 1 d PGDU A 3
C29C C 0.3197(8) 0.8900(17) 0.5816(8) 0.099(8) Uiso 0.327(11) 1 d PGDU A 3
H29C H 0.3192 0.9857 0.5900 0.119 Uiso 0.327(11) 1 d PG A 3
C30C C 0.2780(8) 0.798(2) 0.6001(8) 0.105(8) Uiso 0.327(11) 1 d PGU A 3
H30C H 0.2505 0.8315 0.6217 0.127 Uiso 0.327(11) 1 d PG A 3
C31C C 0.2763(11) 0.657(2) 0.5874(10) 0.164(14) Uiso 0.327(11) 1 d PGU A 3
H31C H 0.2475 0.5955 0.5995 0.197 Uiso 0.327(11) 1 d PG A 3
C32C C 0.3180(13) 0.6096(17) 0.5563(10) 0.136(14) Uiso 0.327(11) 1 d PG A 3
H32C H 0.3175 0.5146 0.5471 0.163 Uiso 0.327(11) 1 d PG A 3
C33C C 0.3607(11) 0.700(2) 0.5386(8) 0.102(9) Uiso 0.327(11) 1 d PGD A 3
H33C H 0.3891 0.6657 0.5178 0.122 Uiso 0.327(11) 1 d PG A 3
N1D N 0.3584(7) 0.4392(17) 0.4233(6) 0.074(5) Uani 0.596(11) 1 d PDU B 4
H1D H 0.3752 0.5195 0.4170 0.089 Uiso 0.596(11) 1 calc PR B 4
O1D O 0.6213(4) 0.6821(10) 0.5271(3) 0.081(3) Uani 0.596(11) 1 d PDU B 4
O2D O 0.3641(7) 0.2384(12) 0.4657(6) 0.067(4) Uani 0.596(11) 1 d PDU B 4
O3D O 0.1992(5) 0.4336(16) 0.4017(7) 0.128(5) Uani 0.596(11) 1 d PDU B 4
O4D O 0.2576(5) 0.5662(13) 0.4494(4) 0.100(4) Uani 0.596(11) 1 d PDU B 4
C1D C 0.6069(6) 0.5618(13) 0.6268(4) 0.085(5) Uiso 0.596(11) 1 d PD B 4
C2D C 0.6263(6) 0.5097(15) 0.6682(4) 0.099(5) Uiso 0.596(11) 1 d PD B 4
H2D H 0.6173 0.5559 0.6958 0.119 Uiso 0.596(11) 1 calc PR B 4
C3D C 0.6598(6) 0.3851(15) 0.6675(4) 0.100(5) Uiso 0.596(11) 1 d PD B 4
C4D C 0.6709(8) 0.3170(16) 0.6272(4) 0.100(6) Uiso 0.596(11) 1 d PD B 4
H4D H 0.6910 0.2300 0.6280 0.120 Uiso 0.596(11) 1 calc PR B 4
C5D C 0.6531(7) 0.3724(14) 0.5845(4) 0.071(8) Uiso 0.596(11) 1 d PD B 4
C6D C 0.6204(7) 0.4963(14) 0.5863(4) 0.084(8) Uiso 0.596(11) 1 d PDU B 4
C7D C 0.5848(4) 0.5977(10) 0.5562(3) 0.088(4) Uani 0.596(11) 1 d PDU B 4
C23D C 0.3839(5) 0.3573(14) 0.4557(4) 0.062(5) Uani 0.596(11) 1 d PDU B 4
C11D C 0.4374(3) 0.4176(10) 0.4789(3) 0.037(4) Uiso 0.596(11) 1 d PGDU B 4
C12D C 0.4494(4) 0.3737(10) 0.5233(3) 0.089(8) Uiso 0.596(11) 1 d PGDU B 4
H12D H 0.4249 0.3052 0.5369 0.107 Uiso 0.596(11) 1 d PG B 4
C13D C 0.4964(4) 0.4288(10) 0.5473(3) 0.070(4) Uiso 0.596(11) 1 d PGDU B 4
H13D H 0.5030 0.3984 0.5774 0.084 Uiso 0.596(11) 1 d PG B 4
C8D C 0.5347(4) 0.5290(9) 0.5282(3) 0.062(3) Uiso 0.596(11) 1 d PGDU B 4
C9D C 0.5206(4) 0.5787(9) 0.4855(3) 0.068(3) Uiso 0.596(11) 1 d PGDU B 4
H9D H 0.5437 0.6511 0.4725 0.082 Uiso 0.596(11) 1 d PG B 4
C10D C 0.4726(4) 0.5237(10) 0.4610(3) 0.074(5) Uiso 0.596(11) 1 d PGDU B 4
H10D H 0.4640 0.5595 0.4318 0.089 Uiso 0.596(11) 1 d PG B 4
C14D C 0.5695(6) 0.6806(12) 0.6051(4) 0.117(6) Uani 0.596(11) 1 d PDU B 4
C15D C 0.5992(9) 0.8266(13) 0.6066(8) 0.128(6) Uani 0.596(11) 1 d PDU B 4
H15J H 0.6393 0.8200 0.5943 0.192 Uiso 0.596(11) 1 calc PR B 4
H15K H 0.6011 0.8594 0.6379 0.192 Uiso 0.596(11) 1 calc PR B 4
H15L H 0.5761 0.8927 0.5885 0.192 Uiso 0.596(11) 1 calc PR B 4
C16D C 0.5062(7) 0.689(3) 0.6224(10) 0.162(11) Uani 0.596(11) 1 d PDU B 4
H16J H 0.4885 0.5959 0.6223 0.243 Uiso 0.596(11) 1 calc PR B 4
H16K H 0.4833 0.7515 0.6028 0.243 Uiso 0.596(11) 1 calc PR B 4
H16L H 0.5062 0.7264 0.6533 0.243 Uiso 0.596(11) 1 calc PR B 4
C17D C 0.6848(8) 0.335(2) 0.7142(5) 0.149(9) Uani 0.596(11) 1 d PDU B 4
H17D H 0.6679 0.3995 0.7374 0.178 Uiso 0.596(11) 1 calc PR B 4
C18D C 0.6604(11) 0.193(3) 0.7247(9) 0.186(11) Uani 0.596(11) 1 d PDU B 4
H18J H 0.6185 0.1904 0.7167 0.278 Uiso 0.596(11) 1 calc PR B 4
H18K H 0.6650 0.1740 0.7570 0.278 Uiso 0.596(11) 1 calc PR B 4
H18L H 0.6818 0.1224 0.7072 0.278 Uiso 0.596(11) 1 calc PR B 4
C19D C 0.7495(8) 0.349(3) 0.7176(9) 0.171(10) Uani 0.596(11) 1 d PDU B 4
H19J H 0.7601 0.4484 0.7165 0.257 Uiso 0.596(11) 1 calc PR B 4
H19K H 0.7682 0.3000 0.6923 0.257 Uiso 0.596(11) 1 calc PR B 4
H19L H 0.7630 0.3086 0.7461 0.257 Uiso 0.596(11) 1 calc PR B 4
C20D C 0.6624(9) 0.2851(19) 0.5409(5) 0.151(7) Uani 0.596(11) 1 d PDU B 4
H20D H 0.6388 0.3252 0.5155 0.182 Uiso 0.596(11) 1 calc PR B 4
C21D C 0.7284(10) 0.283(2) 0.5284(9) 0.162(10) Uani 0.596(11) 1 d PDU B 4
H21J H 0.7436 0.3787 0.5279 0.243 Uiso 0.596(11) 1 calc PR B 4
H21K H 0.7333 0.2404 0.4986 0.243 Uiso 0.596(11) 1 calc PR B 4
H21L H 0.7501 0.2281 0.5509 0.243 Uiso 0.596(11) 1 calc PR B 4
C22D C 0.6423(15) 0.133(2) 0.5510(13) 0.226(14) Uani 0.596(11) 1 d PDU B 4
H22J H 0.6004 0.1333 0.5594 0.339 Uiso 0.596(11) 1 calc PR B 4
H22K H 0.6657 0.0951 0.5759 0.339 Uiso 0.596(11) 1 calc PR B 4
H22L H 0.6479 0.0753 0.5240 0.339 Uiso 0.596(11) 1 calc PR B 4
C24D C 0.3046(5) 0.4015(17) 0.3985(4) 0.075(5) Uani 0.596(11) 1 d PDU B 4
H24D H 0.2987 0.2984 0.4021 0.091 Uiso 0.596(11) 1 calc PR B 4
C25D C 0.2487(5) 0.4733(18) 0.4156(6) 0.089(5) Uani 0.596(11) 1 d PDU B 4
C26D C 0.2065(9) 0.643(2) 0.4673(8) 0.125(8) Uani 0.596(11) 1 d PDU B 4
H26J H 0.2147 0.7438 0.4664 0.187 Uiso 0.596(11) 1 calc PR B 4
H26K H 0.1991 0.6145 0.4985 0.187 Uiso 0.596(11) 1 calc PR B 4
H26L H 0.1717 0.6229 0.4488 0.187 Uiso 0.596(11) 1 calc PR B 4
C27D C 0.3126(7) 0.432(2) 0.3471(5) 0.086(5) Uani 0.596(11) 1 d PDU B 4
H27G H 0.2757 0.4076 0.3310 0.103 Uiso 0.596(11) 1 calc PR B 4
H27H H 0.3200 0.5329 0.3427 0.103 Uiso 0.596(11) 1 calc PR B 4
C28D C 0.3630(6) 0.3499(14) 0.3270(5) 0.085(5) Uiso 0.596(11) 1 d PGDU B 4
C29D C 0.4138(7) 0.4153(12) 0.3106(7) 0.126(7) Uiso 0.596(11) 1 d PGDU B 4
H29D H 0.4173 0.5141 0.3122 0.151 Uiso 0.596(11) 1 d PG B 4
C30D C 0.4599(6) 0.3364(16) 0.2917(7) 0.150(8) Uiso 0.596(11) 1 d PGU B 4
H30D H 0.4935 0.3830 0.2797 0.180 Uiso 0.596(11) 1 d PG B 4
C31D C 0.4573(6) 0.1904(16) 0.2901(6) 0.142(8) Uiso 0.596(11) 1 d PG B 4
H31D H 0.4889 0.1374 0.2779 0.170 Uiso 0.596(11) 1 d PG B 4
C32D C 0.4069(7) 0.1248(12) 0.3070(6) 0.135(7) Uiso 0.596(11) 1 d PG B 4
H32D H 0.4043 0.0258 0.3064 0.162 Uiso 0.596(11) 1 d PG B 4
C33D C 0.3601(6) 0.2033(14) 0.3249(5) 0.109(5) Uiso 0.596(11) 1 d PGDU B 4
H33D H 0.3260 0.1567 0.3358 0.131 Uiso 0.596(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 121.8(8) . . ?
C23A N1A H1A 119.1 . . ?
C24A N1A H1A 119.1 . . ?
C25A O4A C26A 118.7(12) . . ?
C2A C1A C6A 117.8(8) . . ?
C2A C1A C14A 120.3(9) . . ?
C6A C1A C14A 121.5(10) . . ?
C3A C2A C1A 123.7(9) . . ?
C3A C2A H2A 118.2 . . ?
C1A C2A H2A 118.2 . . ?
C2A C3A C4A 117.2(8) . . ?
C2A C3A C17A 121.3(10) . . ?
C4A C3A C17A 121.4(9) . . ?
C3A C4A C5A 121.5(9) . . ?
C3A C4A H4A 119.3 . . ?
C5A C4A H4A 119.3 . . ?
C6A C5A C4A 118.9(8) . . ?
C6A C5A C20A 120.9(8) . . ?
C4A C5A C20A 120.2(8) . . ?
C5A C6A C1A 120.8(7) . . ?
C5A C6A C7A 120.1(8) . . ?
C1A C6A C7A 119.1(8) . . ?
O1A C7A C8A 119.9(8) . . ?
O1A C7A C6A 120.6(9) . . ?
C8A C7A C6A 119.2(8) . . ?
O2A C23A N1A 121.5(9) . . ?
O2A C23A C11A 121.4(8) . . ?
N1A C23A C11A 116.6(7) . . ?
C10A C11A C12A 118.3 . . ?
C10A C11A C23A 124.4(6) . . ?
C12A C11A C23A 117.3(6) . . ?
C13A C12A C11A 120.3 . . ?
C12A C13A C8A 121.5 . . ?
C13A C8A C9A 118.5 . . ?
C13A C8A C7A 121.1(5) . . ?
C9A C8A C7A 120.4(5) . . ?
C10A C9A C8A 120.0 . . ?
C9A C10A C11A 121.3 . . ?
C1A C14A C15A 108.9(10) . . ?
C1A C14A C16A 114.4(11) . . ?
C15A C14A C16A 109.7(12) . . ?
C1A C14A H14A 107.9 . . ?
C15A C14A H14A 107.9 . . ?
C16A C14A H14A 107.9 . . ?
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 117.0(14) . . ?
C19A C17A C3A 115.7(12) . . ?
C18A C17A C3A 111.0(10) . . ?
C19A C17A H17A 103.7 . . ?
C18A C17A H17A 103.7 . . ?
C3A C17A H17A 103.7 . . ?
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 113.8(11) . . ?
C21A C20A C5A 112.6(10) . . ?
C22A C20A C5A 111.6(9) . . ?
C21A C20A H20A 106.0 . . ?
C22A C20A H20A 106.0 . . ?
C5A C20A H20A 106.0 . . ?
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 112.8(8) . . ?
N1A C24A C27A 111.3(9) . . ?
C25A C24A C27A 110.5(8) . . ?
N1A C24A H24A 107.3 . . ?
C25A C24A H24A 107.3 . . ?
C27A C24A H24A 107.3 . . ?
O3A C25A O4A 126.1(10) . . ?
O3A C25A C24A 120.0(9) . . ?
O4A C25A C24A 113.7(8) . . ?
C28A C27A C24A 113.0(8) . . ?
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 117.2 . . ?
C29A C28A C27A 119.7(7) . . ?
C33A C28A C27A 123.0(7) . . ?
C30A C29A C28A 121.3 . . ?
C29A C30A C31A 121.0 . . ?
C32A C31A C30A 118.1 . . ?
C31A C32A C33A 121.2 . . ?
C32A C33A C28A 121.2 . . ?
C23B N1B C24B 119.4(14) . . ?
C23B N1B H1B 120.3 . . ?
C24B N1B H1B 120.3 . . ?
C25B O4B C26B 117.4(13) . . ?
C2B C1B C6B 118.8(10) . . ?
C2B C1B C14B 119.6(11) . . ?
C6B C1B C14B 121.6(12) . . ?
C3B C2B C1B 121.4(11) . . ?
C3B C2B H2B 119.3 . . ?
C1B C2B H2B 119.3 . . ?
C2B C3B C4B 118.8(10) . . ?
C2B C3B C17B 118.9(12) . . ?
C4B C3B C17B 122.0(12) . . ?
C3B C4B C5B 122.7(11) . . ?
C3B C4B H4B 118.6 . . ?
C5B C4B H4B 118.6 . . ?
C6B C5B C4B 116.4(10) . . ?
C6B C5B C20B 120.7(11) . . ?
C4B C5B C20B 122.9(11) . . ?
C5B C6B C1B 121.8(9) . . ?
C5B C6B C7B 119.5(10) . . ?
C1B C6B C7B 118.4(10) . . ?
O1B C7B C8B 119.3(10) . . ?
O1B C7B C6B 121.0(12) . . ?
C8B C7B C6B 118.6(11) . . ?
O2B C23B N1B 121.0(13) . . ?
O2B C23B C11B 120.7(13) . . ?
N1B C23B C11B 117.6(11) . . ?
C10B C11B C12B 118.3 . . ?
C10B C11B C23B 122.3(8) . . ?
C12B C11B C23B 119.1(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 120.8(7) . . ?
C9B C8B C7B 120.6(7) . . ?
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 119.3 . . ?
C1B C14B C15B 107.0(13) . . ?
C1B C14B C16B 111.0(15) . . ?
C15B C14B C16B 110.7(15) . . ?
C1B C14B H14B 109.3 . . ?
C15B C14B H14B 109.3 . . ?
C16B C14B H14B 109.3 . . ?
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 116.7(14) . . ?
C19B C17B C3B 116.6(14) . . ?
C18B C17B C3B 115.4(14) . . ?
C19B C17B H17B 101.3 . . ?
C18B C17B H17B 101.3 . . ?
C3B C17B H17B 101.3 . . ?
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 112.7(15) . . ?
C21B C20B C5B 112.4(13) . . ?
C22B C20B C5B 111.8(15) . . ?
C21B C20B H20B 106.5 . . ?
C22B C20B H20B 106.5 . . ?
C5B C20B H20B 106.5 . . ?
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 109.3(13) . . ?
N1B C24B C27B 112.4(14) . . ?
C25B C24B C27B 109.9(12) . . ?
N1B C24B H24B 108.4 . . ?
C25B C24B H24B 108.4 . . ?
C27B C24B H24B 108.4 . . ?
O3B C25B O4B 122.9(13) . . ?
O3B C25B C24B 124.2(13) . . ?
O4B C25B C24B 112.3(12) . . ?
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 114.8(13) . . ?
C28B C27B H27C 108.6 . . ?
C24B C27B H27C 108.6 . . ?
C28B C27B H27D 108.6 . . ?
C24B C27B H27D 108.6 . . ?
H27C C27B H27D 107.5 . . ?
C29B C28B C33B 117.2 . . ?
C29B C28B C27B 120.5(11) . . ?
C33B C28B C27B 122.3(11) . . ?
C30B C29B C28B 121.3 . . ?
C30B C29B H29B 119.3 . . ?
C28B C29B H29B 119.3 . . ?
C29B C30B C31B 121.0 . . ?
C29B C30B H30B 119.5 . . ?
C31B C30B H30B 119.5 . . ?
C32B C31B C30B 118.1 . . ?
C32B C31B H31B 120.9 . . ?
C30B C31B H31B 120.9 . . ?
C31B C32B C33B 121.2 . . ?
C31B C32B H32B 119.4 . . ?
C33B C32B H32B 119.4 . . ?
C32B C33B C28B 121.2 . . ?
C32B C33B H33B 119.4 . . ?
C28B C33B H33B 119.4 . . ?
C23C N1C C24C 121.2(15) . . ?
C23C N1C H1C 119.4 . . ?
C24C N1C H1C 119.4 . . ?
C25C O4C C26C 118.1(18) . . ?
C6C C1C C2C 121.0(11) . . ?
C6C C1C C14C 95.3(8) . . ?
C2C C1C C14C 143.4(12) . . ?
C1C C2C C3C 117.2(12) . . ?
C1C C2C H2C 121.4 . . ?
C3C C2C H2C 121.4 . . ?
C4C C3C C2C 120.9(11) . . ?
C4C C3C C17C 119.5(12) . . ?
C2C C3C C17C 119.5(12) . . ?
C3C C4C C5C 122.9(11) . . ?
C3C C4C H4C 118.6 . . ?
C5C C4C H4C 118.6 . . ?
C6C C5C C4C 114.0(10) . . ?
C6C C5C C20C 123.6(12) . . ?
C4C C5C C20C 122.1(11) . . ?
C1C C6C C5C 124.1(10) . . ?
C1C C6C C7C 95.9(8) . . ?
C5C C6C C7C 140.0(10) . . ?
O1C C7C C8C 110.9(11) . . ?
O1C C7C C6C 115.0(13) . . ?
C8C C7C C6C 116.6(11) . . ?
O1C C7C C14C 111.0(11) . . ?
C8C C7C C14C 117.0(13) . . ?
C6C C7C C14C 84.0(7) . . ?
O2C C23C N1C 120.6(17) . . ?
O2C C23C C11C 122.1(17) . . ?
N1C C23C C11C 114.4(11) . . ?
C10C C11C C12C 117.6 . . ?
C10C C11C C23C 122.9(9) . . ?
C12C C11C C23C 119.3(9) . . ?
C13C C12C C11C 120.9 . . ?
C12C C13C C8C 121.7 . . ?
C9C C8C C13C 117.1 . . ?
C9C C8C C7C 120.9(7) . . ?
C13C C8C C7C 121.8(7) . . ?
C8C C9C C10C 121.2 . . ?
C11C C10C C9C 121.1 . . ?
C16C C14C C1C 116.7(13) . . ?
C16C C14C C15C 110.7(13) . . ?
C1C C14C C15C 115.2(14) . . ?
C16C C14C C7C 117.9(13) . . ?
C1C C14C C7C 84.3(7) . . ?
C15C C14C C7C 109.8(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 114.2(16) . . ?
C19C C17C C3C 112.6(15) . . ?
C18C C17C C3C 110.1(15) . . ?
C19C C17C H17C 106.5 . . ?
C18C C17C H17C 106.5 . . ?
C3C C17C H17C 106.5 . . ?
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 109.2(15) . . ?
C21C C20C C5C 111.7(15) . . ?
C22C C20C C5C 111.5(15) . . ?
C21C C20C H20C 108.1 . . ?
C22C C20C H20C 108.1 . . ?
C5C C20C H20C 108.1 . . ?
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 114.8(14) . . ?
N1C C24C C27C 110.6(14) . . ?
C25C C24C C27C 112.4(13) . . ?
N1C C24C H24C 106.1 . . ?
C25C C24C H24C 106.1 . . ?
C27C C24C H24C 106.1 . . ?
O3C C25C O4C 122.8(15) . . ?
O3C C25C C24C 121.9(14) . . ?
O4C C25C C24C 115.3(13) . . ?
C28C C27C C24C 113.2(12) . . ?
C28C C27C H27E 108.9 . . ?
C24C C27C H27E 108.9 . . ?
C28C C27C H27F 108.9 . . ?
C24C C27C H27F 108.9 . . ?
H27E C27C H27F 107.7 . . ?
C29C C28C C33C 118.0 . . ?
C29C C28C C27C 121.4(10) . . ?
C33C C28C C27C 120.4(10) . . ?
C28C C29C C30C 120.7 . . ?
C31C C30C C29C 121.2 . . ?
C32C C31C C30C 118.1 . . ?
C31C C32C C33C 120.9 . . ?
C32C C33C C28C 121.0 . . ?
C23D N1D C24D 124.1(11) . . ?
C23D N1D H1D 117.9 . . ?
C24D N1D H1D 117.9 . . ?
C25D O4D C26D 118.5(12) . . ?
C6D C1D C2D 122.0(9) . . ?
C6D C1D C14D 95.4(7) . . ?
C2D C1D C14D 142.6(9) . . ?
C1D C2D C3D 117.2(9) . . ?
C1D C2D H2D 121.4 . . ?
C3D C2D H2D 121.4 . . ?
C4D C3D C2D 120.5(9) . . ?
C4D C3D C17D 123.4(10) . . ?
C2D C3D C17D 116.1(10) . . ?
C3D C4D C5D 122.6(10) . . ?
C3D C4D H4D 118.7 . . ?
C5D C4D H4D 118.7 . . ?
C6D C5D C4D 115.5(9) . . ?
C6D C5D C20D 124.0(9) . . ?
C4D C5D C20D 119.9(10) . . ?
C1D C6D C5D 122.2(8) . . ?
C1D C6D C7D 95.7(7) . . ?
C5D C6D C7D 141.9(9) . . ?
O1D C7D C6D 113.4(9) . . ?
O1D C7D C8D 109.7(7) . . ?
C6D C7D C8D 115.1(8) . . ?
O1D C7D C14D 111.6(8) . . ?
C6D C7D C14D 84.7(6) . . ?
C8D C7D C14D 120.5(9) . . ?
O2D C23D N1D 122.2(9) . . ?
O2D C23D C11D 121.7(9) . . ?
N1D C23D C11D 116.1(8) . . ?
C10D C11D C12D 117.6 . . ?
C10D C11D C23D 124.3(6) . . ?
C12D C11D C23D 117.8(6) . . ?
C13D C12D C11D 120.9 . . ?
C12D C13D C8D 121.7 . . ?
C9D C8D C13D 117.1 . . ?
C9D C8D C7D 120.6(5) . . ?
C13D C8D C7D 121.6(5) . . ?
C8D C9D C10D 121.2 . . ?
C11D C10D C9D 121.1 . . ?
C16D C14D C15D 110.4(11) . . ?
C16D C14D C1D 114.5(10) . . ?
C15D C14D C1D 114.2(10) . . ?
C16D C14D C7D 120.5(13) . . ?
C15D C14D C7D 111.0(10) . . ?
C1D C14D C7D 84.2(6) . . ?
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 115.9(14) . . ?
C19D C17D C3D 112.9(12) . . ?
C18D C17D C3D 109.1(12) . . ?
C19D C17D H17D 106.0 . . ?
C18D C17D H17D 106.0 . . ?
C3D C17D H17D 106.0 . . ?
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 108.6(13) . . ?
C21D C20D C5D 109.8(12) . . ?
C22D C20D C5D 107.6(12) . . ?
C21D C20D H20D 110.3 . . ?
C22D C20D H20D 110.3 . . ?
C5D C20D H20D 110.3 . . ?
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 114.4(10) . . ?
N1D C24D C27D 110.2(10) . . ?
C25D C24D C27D 109.7(9) . . ?
N1D C24D H24D 107.4 . . ?
C25D C24D H24D 107.4 . . ?
C27D C24D H24D 107.4 . . ?
O3D C25D O4D 125.1(10) . . ?
O3D C25D C24D 119.8(10) . . ?
O4D C25D C24D 114.6(9) . . ?
C28D C27D C24D 112.2(9) . . ?
C28D C27D H27G 109.2 . . ?
C24D C27D H27G 109.2 . . ?
C28D C27D H27H 109.2 . . ?
C24D C27D H27H 109.2 . . ?
H27G C27D H27H 107.9 . . ?
C29D C28D C33D 118.0 . . ?
C29D C28D C27D 121.9(8) . . ?
C33D C28D C27D 120.0(8) . . ?
C28D C29D C30D 120.7 . . ?
C31D C30D C29D 121.2 . . ?
C32D C31D C30D 118.1 . . ?
C31D C32D C33D 120.9 . . ?
C32D C33D C28D 121.0 . . ?
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 1.330(8) . ?
N1A C24A 1.453(8) . ?
N1A H1A 0.8600 . ?
O1A C7A 1.218(8) . ?
O2A C23A 1.225(8) . ?
O3A C25A 1.183(8) . ?
O4A C25A 1.281(9) . ?
O4A C26A 1.436(9) . ?
C1A C2A 1.382(9) . ?
C1A C6A 1.388(8) . ?
C1A C14A 1.488(9) . ?
C2A C3A 1.367(9) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.375(9) . ?
C3A C17A 1.500(8) . ?
C4A C5A 1.408(8) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.370(8) . ?
C5A C20A 1.520(8) . ?
C6A C7A 1.504(8) . ?
C7A C8A 1.467(7) . ?
C23A C11A 1.484(7) . ?
C11A C10A 1.3819 . ?
C11A C12A 1.3913 . ?
C12A C13A 1.3615 . ?
C12A H12A 0.9300 . ?
C13A C8A 1.3834 . ?
C13A H13A 0.9300 . ?
C8A C9A 1.3878 . ?
C9A C10A 1.3759 . ?
C9A H9A 0.9301 . ?
C10A H10A 0.9300 . ?
C14A C15A 1.516(10) . ?
C14A C16A 1.518(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 1.444(10) . ?
C17A C18A 1.493(10) . ?
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 1.497(10) . ?
C20A C22A 1.505(10) . ?
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 1.504(8) . ?
C24A C27A 1.520(9) . ?
C24A H24A 0.9800 . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C27A C28A 1.489(8) . ?
C27A H27A 0.9700 . ?
C27A H27B 0.9700 . ?
C28A C29A 1.3755 . ?
C28A C33A 1.3831 . ?
C29A C30A 1.3701 . ?
C29A H29A 0.9300 . ?
C30A C31A 1.3771 . ?
C30A H30A 0.9300 . ?
C31A C32A 1.3617 . ?
C31A H31A 0.9300 . ?
C32A C33A 1.3726 . ?
C32A H32A 0.9300 . ?
C33A H33A 0.9299 . ?
N1B C23B 1.335(9) . ?
N1B C24B 1.457(10) . ?
N1B H1B 0.8600 . ?
O1B C7B 1.222(9) . ?
O2B C23B 1.223(9) . ?
O3B C25B 1.186(9) . ?
O4B C25B 1.298(10) . ?
O4B C26B 1.443(10) . ?
C1B C2B 1.380(9) . ?
C1B C6B 1.397(9) . ?
C1B C14B 1.497(9) . ?
C2B C3B 1.365(9) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.369(9) . ?
C3B C17B 1.492(9) . ?
C4B C5B 1.411(9) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.379(9) . ?
C5B C20B 1.519(9) . ?
C6B C7B 1.496(9) . ?
C7B C8B 1.479(8) . ?
C23B C11B 1.484(8) . ?
C11B C10B 1.3819 . ?
C11B C12B 1.3911 . ?
C12B C13B 1.3615 . ?
C12B H12B 0.9300 . ?
C13B C8B 1.3834 . ?
C13B H13B 0.9301 . ?
C8B C9B 1.3879 . ?
C9B C10B 1.3759 . ?
C9B H9B 0.9301 . ?
C10B H10B 0.9299 . ?
C14B C15B 1.516(11) . ?
C14B C16B 1.523(11) . ?
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 1.429(10) . ?
C17B C18B 1.488(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 1.498(10) . ?
C20B C22B 1.512(11) . ?
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 1.512(9) . ?
C24B C27B 1.519(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 1.3754 . ?
C28B C33B 1.3832 . ?
C29B C30B 1.3702 . ?
C29B H29B 0.9300 . ?
C30B C31B 1.3770 . ?
C30B H30B 0.9301 . ?
C31B C32B 1.3616 . ?
C31B H31B 0.9301 . ?
C32B C33B 1.3726 . ?
C32B H32B 0.9300 . ?
C33B H33B 0.9300 . ?
N1C C23C 1.346(10) . ?
N1C C24C 1.435(10) . ?
N1C H1C 0.8600 . ?
O1C C7C 1.406(10) . ?
O2C C23C 1.232(10) . ?
O3C C25C 1.218(10) . ?
O4C C25C 1.312(10) . ?
O4C C26C 1.432(11) . ?
C1C C6C 1.357(9) . ?
C1C C2C 1.371(9) . ?
C1C C14C 1.520(9) . ?
C2C C3C 1.384(10) . ?
C2C H2C 0.9300 . ?
C3C C4C 1.364(10) . ?
C3C C17C 1.536(10) . ?
C4C C5C 1.401(9) . ?
C4C H4C 0.9300 . ?
C5C C6C 1.378(9) . ?
C5C C20C 1.516(10) . ?
C6C C7C 1.517(9) . ?
C7C C8C 1.515(8) . ?
C7C C14C 1.659(10) . ?
C23C C11C 1.482(9) . ?
C11C C10C 1.3672 . ?
C11C C12C 1.3750 . ?
C12C C13C 1.3582 . ?
C12C H12C 0.9301 . ?
C13C C8C 1.3817 . ?
C13C H13C 0.9301 . ?
C8C C9C 1.3608 . ?
C9C C10C 1.3795 . ?
C9C H9C 0.9300 . ?
C10C H10C 0.9300 . ?
C14C C16C 1.492(10) . ?
C14C C15C 1.524(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 1.455(11) . ?
C17C C18C 1.471(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 1.507(11) . ?
C20C C22C 1.510(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 . ?
C26C H26G 0.9600 . ?
C26C H26H 0.9600 . ?
C26C H26I 0.9600 . ?
C27C C28C 1.480(9) . ?
C27C H27E 0.9700 . ?
C27C H27F 0.9700 . ?
C28C C29C 1.3689 . ?
C28C C33C 1.3759 . ?
C29C C30C 1.3762 . ?
C29C H29C 0.9300 . ?
C30C C31C 1.3694 . ?
C30C H30C 0.9300 . ?
C31C C32C 1.3674 . ?
C31C H31C 0.9299 . ?
C32C C33C 1.3743 . ?
C32C H32C 0.9300 . ?
C33C H33C 0.9300 . ?
N1D C23D 1.338(8) . ?
N1D C24D 1.439(9) . ?
N1D H1D 0.8600 . ?
O1D C7D 1.413(8) . ?
O2D C23D 1.232(8) . ?
O3D C25D 1.227(9) . ?
O4D C25D 1.327(9) . ?
O4D C26D 1.439(9) . ?
C1D C6D 1.358(9) . ?
C1D C2D 1.367(9) . ?
C1D C14D 1.525(9) . ?
C2D C3D 1.384(9) . ?
C2D H2D 0.9300 . ?
C3D C4D 1.354(9) . ?
C3D C17D 1.536(9) . ?
C4D C5D 1.400(9) . ?
C4D H4D 0.9300 . ?
C5D C6D 1.371(8) . ?
C5D C20D 1.522(9) . ?
C6D C7D 1.513(8) . ?
C7D C8D 1.521(8) . ?
C7D C14D 1.652(9) . ?
C23D C11D 1.480(7) . ?
C11D C10D 1.3671 . ?
C11D C12D 1.3750 . ?
C12D C13D 1.3583 . ?
C12D H12D 0.9300 . ?
C13D C8D 1.3818 . ?
C13D H13D 0.9300 . ?
C8D C9D 1.3608 . ?
C9D C10D 1.3795 . ?
C9D H9D 0.9300 . ?
C10D H10D 0.9300 . ?
C14D C16D 1.494(9) . ?
C14D C15D 1.519(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 1.445(10) . ?
C17D C18D 1.465(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 1.507(10) . ?
C20D C22D 1.520(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 1.495(9) . ?
C24D C27D 1.529(9) . ?
C24D H24D 0.9800 . ?
C26D H26J 0.9600 . ?
C26D H26K 0.9600 . ?
C26D H26L 0.9600 . ?
C27D C28D 1.477(8) . ?
C27D H27G 0.9700 . ?
C27D H27H 0.9700 . ?
C28D C29D 1.3689 . ?
C28D C33D 1.3759 . ?
C29D C30D 1.3762 . ?
C29D H29D 0.9300 . ?
C30D C31D 1.3694 . ?
C30D H30D 0.9300 . ?
C31D C32D 1.3673 . ?
C31D H31D 0.9300 . ?
C32D C33D 1.3743 . ?
C32D H32D 0.9300 . ?
C33D H33D 0.9301 . ?
