#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:47:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180155 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/51/7105106.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_7105106
loop_
_publ_author_name
'Savarimuthu Philip Anthony'
'Sunil Varughese'
'Sylvia M. Draper'
_publ_section_title
;
 Switching and tuning organic solid-state luminescence via a
 supramolecular approach
;
_journal_name_full               'Chem. Commun.'
_journal_page_first              7500
_journal_page_last               7502
_journal_paper_doi               10.1039/b914027a
_journal_year                    2009
_chemical_formula_moiety         'C22 H15 N2 O2, C4 H10 N O'
_chemical_formula_sum            'C26 H25 N3 O3'
_chemical_formula_weight         427.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.435(1)
_cell_angle_beta                 102.219(1)
_cell_angle_gamma                99.471(2)
_cell_formula_units_Z            8
_cell_length_a                   11.231(1)
_cell_length_b                   16.368(1)
_cell_length_c                   26.031(2)
_cell_measurement_reflns_used    5619
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      41.596
_cell_measurement_theta_min      4.484
_cell_volume                     4514.0(6)
_computing_cell_refinement       SAINTPLUS
_computing_data_collection       SAMRT
_computing_data_reduction        SAINTPLUS
_computing_molecular_graphics    'Material Studio 4.3'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            49086
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         0.82
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9925
_exptl_absorpt_correction_T_min  0.9811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1997'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1185
_refine_ls_number_reflns         15976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0725P)²+0.0487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1494
_reflns_number_gt                9917
_reflns_number_total             15976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914027a.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'multi scan' changed
to 'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105106
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
O13A O 0.45729(19) -0.07804(15) 0.91392(11) 0.1051(8) Uani 1 1 d . . .
O13B O 0.57057(16) 0.03206(12) 0.89614(8) 0.0726(5) Uani 1 1 d . . .
N33 N 0.1735(2) -0.0419(2) 0.92101(12) 0.1029(10) Uani 1 1 d . . .
N53 N -0.03653(18) 0.24284(12) 0.76718(8) 0.0522(5) Uani 1 1 d . . .
C13 C 0.4712(2) -0.00802(19) 0.90086(11) 0.0607(7) Uani 1 1 d . . .
C23 C 0.3562(2) 0.02756(15) 0.88704(10) 0.0485(6) Uani 1 1 d . . .
C33 C 0.2526(3) -0.01099(19) 0.90472(12) 0.0646(8) Uani 1 1 d . . .
C43 C 0.3540(2) 0.09036(15) 0.85997(9) 0.0498(6) Uani 1 1 d . . .
H43 H 0.4327 0.1148 0.8553 0.060 Uiso 1 1 calc R . .
C63 C 0.0611(2) 0.20541(14) 0.78917(9) 0.0462(6) Uani 1 1 d . . .
C73 C 0.0342(2) 0.12485(15) 0.80039(10) 0.0542(7) Uani 1 1 d . . .
H73 H -0.0499 0.0949 0.7915 0.065 Uiso 1 1 calc R . .
C83 C 0.1270(2) 0.08799(16) 0.82410(10) 0.0538(7) Uani 1 1 d . . .
H83 H 0.1054 0.0338 0.8323 0.065 Uiso 1 1 calc R . .
C93 C 0.2518(2) 0.12781(15) 0.83646(9) 0.0461(6) Uani 1 1 d . . .
C103 C 0.2782(2) 0.20664(15) 0.82334(9) 0.0491(6) Uani 1 1 d . . .
H103 H 0.3627 0.2347 0.8299 0.059 Uiso 1 1 calc R . .
C113 C 0.1861(2) 0.24526(15) 0.80120(9) 0.0494(6) Uani 1 1 d . . .
H113 H 0.2080 0.3000 0.7940 0.059 Uiso 1 1 calc R . .
C123 C -0.1602(2) 0.20911(15) 0.77090(10) 0.0495(6) Uani 1 1 d . . .
C133 C -0.2523(2) 0.17311(15) 0.72473(10) 0.0537(6) Uani 1 1 d . . .
H133 H -0.2336 0.1707 0.6906 0.064 Uiso 1 1 calc R . .
C143 C -0.3711(2) 0.14058(15) 0.72783(12) 0.0591(7) Uani 1 1 d . . .
H143 H -0.4350 0.1178 0.6959 0.071 Uiso 1 1 calc R . .
C153 C -0.3972(3) 0.14109(17) 0.77703(13) 0.0691(8) Uani 1 1 d . . .
H153 H -0.4782 0.1164 0.7792 0.083 Uiso 1 1 calc R . .
C163 C -0.3060(3) 0.17735(18) 0.82312(12) 0.0698(8) Uani 1 1 d . . .
H163 H -0.3247 0.1784 0.8571 0.084 Uiso 1 1 calc R . .
C173 C -0.1875(2) 0.21231(17) 0.82036(11) 0.0605(7) Uani 1 1 d . . .
H173 H -0.1251 0.2384 0.8523 0.073 Uiso 1 1 calc R . .
C183 C -0.0231(2) 0.30729(15) 0.73737(9) 0.0474(6) Uani 1 1 d . . .
C193 C 0.0624(2) 0.31340(17) 0.70609(10) 0.0577(7) Uani 1 1 d . . .
H193 H 0.1146 0.2734 0.7044 0.069 Uiso 1 1 calc R . .
C203 C 0.0724(3) 0.37661(19) 0.67757(11) 0.0697(8) Uani 1 1 d . . .
H203 H 0.1326 0.3806 0.6569 0.084 Uiso 1 1 calc R . .
C213 C -0.0035(3) 0.43390(18) 0.67871(12) 0.0728(8) Uani 1 1 d . . .
H213 H 0.0033 0.4772 0.6586 0.087 Uiso 1 1 calc R . .
C223 C -0.0891(3) 0.42835(17) 0.70894(11) 0.0667(8) Uani 1 1 d . . .
H223 H -0.1423 0.4678 0.7096 0.080 Uiso 1 1 calc R . .
C233 C -0.0991(2) 0.36599(16) 0.73848(10) 0.0557(7) Uani 1 1 d . . .
H233 H -0.1582 0.3632 0.7597 0.067 Uiso 1 1 calc R . .
O12A O 0.98540(16) 0.84113(14) 0.48724(9) 0.0837(7) Uani 1 1 d . . .
O12B O 1.08621(15) 0.77502(11) 0.54300(7) 0.0605(5) Uani 1 1 d . . .
N32 N 0.6786(2) 0.80868(16) 0.48340(11) 0.0832(8) Uani 1 1 d . . .
N52 N 0.45264(16) 0.49753(12) 0.61096(8) 0.0478(5) Uani 1 1 d . . .
C12 C 0.9896(2) 0.79392(15) 0.51981(10) 0.0479(6) Uani 1 1 d . . .
C22 C 0.86707(19) 0.75448(14) 0.52995(9) 0.0414(5) Uani 1 1 d . . .
C32 C 0.7611(2) 0.78412(16) 0.50398(10) 0.0525(6) Uani 1 1 d . . .
C42 C 0.8592(2) 0.69503(14) 0.55945(9) 0.0427(6) Uani 1 1 d . . .
H42 H 0.9373 0.6843 0.5761 0.051 Uiso 1 1 calc R . .
C62 C 0.55190(19) 0.54427(13) 0.59697(9) 0.0396(5) Uani 1 1 d . . .
C72 C 0.6742(2) 0.55124(15) 0.62517(9) 0.0475(6) Uani 1 1 d . . .
H72 H 0.6910 0.5225 0.6539 0.057 Uiso 1 1 calc R . .
C82 C 0.7713(2) 0.59931(14) 0.61192(9) 0.0470(6) Uani 1 1 d . . .
H82 H 0.8540 0.6024 0.6316 0.056 Uiso 1 1 calc R . .
C92 C 0.75226(19) 0.64363(13) 0.57059(9) 0.0399(5) Uani 1 1 d . . .
C102 C 0.6294(2) 0.63337(14) 0.54141(9) 0.0424(6) Uani 1 1 d . . .
H102 H 0.6128 0.6611 0.5121 0.051 Uiso 1 1 calc R . .
C112 C 0.5322(2) 0.58475(13) 0.55358(9) 0.0413(5) Uani 1 1 d . . .
H112 H 0.4500 0.5784 0.5322 0.050 Uiso 1 1 calc R . .
C122 C 0.4718(2) 0.43873(14) 0.64517(10) 0.0435(6) Uani 1 1 d . . .
C132 C 0.4422(2) 0.45179(16) 0.69388(10) 0.0574(7) Uani 1 1 d . . .
H132 H 0.4117 0.5008 0.7050 0.069 Uiso 1 1 calc R . .
C142 C 0.4563(3) 0.39440(19) 0.72682(12) 0.0747(9) Uani 1 1 d . . .
H142 H 0.4360 0.4039 0.7606 0.090 Uiso 1 1 calc R . .
C152 C 0.4996(3) 0.3240(2) 0.71069(14) 0.0844(10) Uani 1 1 d . . .
H152 H 0.5099 0.2844 0.7334 0.101 Uiso 1 1 calc R . .
C162 C 0.5284(3) 0.31001(19) 0.66159(14) 0.0819(9) Uani 1 1 d . . .
H162 H 0.5577 0.2605 0.6503 0.098 Uiso 1 1 calc R . .
C172 C 0.5147(2) 0.36759(17) 0.62884(11) 0.0626(7) Uani 1 1 d . . .
H172 H 0.5350 0.3581 0.5950 0.075 Uiso 1 1 calc R . .
C182 C 0.32688(19) 0.50680(14) 0.59325(9) 0.0404(5) Uani 1 1 d . . .
C192 C 0.2959(2) 0.58530(15) 0.59769(10) 0.0521(6) Uani 1 1 d . . .
H192 H 0.3592 0.6350 0.6111 0.063 Uiso 1 1 calc R . .
C202 C 0.1729(2) 0.59171(17) 0.58267(10) 0.0568(7) Uani 1 1 d . . .
H202 H 0.1522 0.6460 0.5855 0.068 Uiso 1 1 calc R . .
C212 C 0.0809(2) 0.52111(18) 0.56381(10) 0.0565(7) Uani 1 1 d . . .
H212 H -0.0037 0.5260 0.5544 0.068 Uiso 1 1 calc R . .
C222 C 0.1111(2) 0.44304(17) 0.55843(10) 0.0571(7) Uani 1 1 d . . .
H222 H 0.0474 0.3936 0.5444 0.069 Uiso 1 1 calc R . .
C232 C 0.2340(2) 0.43601(15) 0.57338(9) 0.0489(6) Uani 1 1 d . . .
H232 H 0.2543 0.3816 0.5698 0.059 Uiso 1 1 calc R . .
O11A O 0.15378(17) -0.06030(14) 0.42134(10) 0.0979(8) Uani 1 1 d . . .
O11B O 0.07110(16) 0.04642(12) 0.40020(8) 0.0737(6) Uani 1 1 d . . .
N31 N 0.4451(2) -0.04269(17) 0.40915(10) 0.0806(8) Uani 1 1 d . . .
N51 N 0.65459(17) 0.24501(12) 0.26708(8) 0.0509(5) Uani 1 1 d . . .
C11 C 0.1559(2) 0.00636(17) 0.40459(11) 0.0573(7) Uani 1 1 d . . .
C21 C 0.2700(2) 0.03847(15) 0.38580(9) 0.0456(6) Uani 1 1 d . . .
C31 C 0.3680(2) -0.00725(16) 0.39736(10) 0.0515(6) Uani 1 1 d . . .
C41 C 0.2775(2) 0.10379(15) 0.36092(9) 0.0491(6) Uani 1 1 d . . .
H41 H 0.2096 0.1319 0.3592 0.059 Uiso 1 1 calc R . .
C61 C 0.5588(2) 0.21027(14) 0.28852(9) 0.0438(6) Uani 1 1 d . . .
C71 C 0.4753(2) 0.25664(14) 0.30525(9) 0.0446(6) Uani 1 1 d . . .
H71 H 0.4811 0.3136 0.3009 0.054 Uiso 1 1 calc R . .
C81 C 0.3847(2) 0.22149(14) 0.32790(9) 0.0449(6) Uani 1 1 d . . .
H81 H 0.3282 0.2544 0.3383 0.054 Uiso 1 1 calc R . .
C91 C 0.3736(2) 0.13848(14) 0.33611(9) 0.0437(6) Uani 1 1 d . . .
C101 C 0.4555(2) 0.09189(15) 0.31800(10) 0.0508(6) Uani 1 1 d . . .
H101 H 0.4493 0.0348 0.3221 0.061 Uiso 1 1 calc R . .
C111 C 0.5445(2) 0.12624(15) 0.29455(10) 0.0516(6) Uani 1 1 d . . .
H111 H 0.5976 0.0922 0.2821 0.062 Uiso 1 1 calc R . .
C121 C 0.6484(2) 0.31354(14) 0.24012(9) 0.0445(6) Uani 1 1 d . . .
C131 C 0.7562(2) 0.37143(16) 0.24385(10) 0.0567(7) Uani 1 1 d . . .
H131 H 0.8330 0.3668 0.2658 0.068 Uiso 1 1 calc R . .
C141 C 0.7522(3) 0.43556(17) 0.21582(11) 0.0657(8) Uani 1 1 d . . .
H141 H 0.8268 0.4747 0.2184 0.079 Uiso 1 1 calc R . .
C151 C 0.6434(3) 0.44404(17) 0.18441(11) 0.0649(8) Uani 1 1 d . . .
H151 H 0.6418 0.4885 0.1651 0.078 Uiso 1 1 calc R . .
C161 C 0.5365(3) 0.38763(18) 0.18111(10) 0.0620(7) Uani 1 1 d . . .
H161 H 0.4599 0.3936 0.1597 0.074 Uiso 1 1 calc R . .
C171 C 0.5382(2) 0.32236(16) 0.20830(9) 0.0517(6) Uani 1 1 d . . .
H171 H 0.4632 0.2832 0.2052 0.062 Uiso 1 1 calc R . .
C181 C 0.7608(2) 0.20630(14) 0.26793(10) 0.0466(6) Uani 1 1 d . . .
C191 C 0.8342(2) 0.19962(15) 0.31622(10) 0.0534(6) Uani 1 1 d . . .
H191 H 0.8150 0.2214 0.3490 0.064 Uiso 1 1 calc R . .
C201 C 0.9349(2) 0.16157(17) 0.31714(11) 0.0610(7) Uani 1 1 d . . .
H201 H 0.9840 0.1559 0.3504 0.073 Uiso 1 1 calc R . .
C211 C 0.9642(3) 0.13177(17) 0.26998(13) 0.0663(8) Uani 1 1 d . . .
H211 H 1.0339 0.1057 0.2706 0.080 Uiso 1 1 calc R . .
C221 C 0.8932(3) 0.13958(16) 0.22209(12) 0.0637(7) Uani 1 1 d . . .
H221 H 0.9149 0.1200 0.1896 0.076 Uiso 1 1 calc R . .
C231 C 0.7904(2) 0.17571(16) 0.22089(10) 0.0566(7) Uani 1 1 d . . .
H231 H 0.7400 0.1795 0.1875 0.068 Uiso 1 1 calc R . .
O14A O 1.32968(18) 0.17015(15) 1.01235(10) 0.1013(8) Uani 1 1 d . . .
O14B O 1.41986(15) 0.24815(11) 0.96552(7) 0.0628(5) Uani 1 1 d . . .
N34 N 1.0319(2) 0.18905(16) 1.00434(13) 0.0918(9) Uani 1 1 d . . .
N54 N 0.83922(17) 0.50511(12) 0.88127(8) 0.0512(5) Uani 1 1 d . . .
C14 C 1.3306(2) 0.22131(16) 0.98278(11) 0.0520(6) Uani 1 1 d . . .
C24 C 1.2134(2) 0.25615(14) 0.96919(9) 0.0443(6) Uani 1 1 d . . .
C34 C 1.1122(2) 0.21994(16) 0.98897(11) 0.0570(7) Uani 1 1 d . . .
C44 C 1.2092(2) 0.31789(14) 0.94140(9) 0.0445(6) Uani 1 1 d . . .
H44 H 1.2802 0.3318 0.9277 0.053 Uiso 1 1 calc R . .
C64 C 0.9333(2) 0.46196(14) 0.89802(9) 0.0416(5) Uani 1 1 d . . .
C74 C 0.9336(2) 0.42186(14) 0.94111(9) 0.0444(6) Uani 1 1 d . . .
H74 H 0.8720 0.4267 0.9608 0.053 Uiso 1 1 calc R . .
C84 C 1.0216(2) 0.37540(14) 0.95564(9) 0.0437(6) Uani 1 1 d . . .
H84 H 1.0189 0.3479 0.9849 0.052 Uiso 1 1 calc R . .
C94 C 1.1151(2) 0.36752(14) 0.92851(9) 0.0420(6) Uani 1 1 d . . .
C104 C 1.1183(2) 0.41244(15) 0.88770(9) 0.0477(6) Uani 1 1 d . . .
H104 H 1.1842 0.4117 0.8701 0.057 Uiso 1 1 calc R . .
C114 C 1.0292(2) 0.45793(15) 0.87208(9) 0.0465(6) Uani 1 1 d . . .
H114 H 1.0331 0.4867 0.8434 0.056 Uiso 1 1 calc R . .
C124 C 0.7263(2) 0.49196(15) 0.89852(9) 0.0433(6) Uani 1 1 d . . .
C134 C 0.6908(2) 0.55990(15) 0.92515(9) 0.0482(6) Uani 1 1 d . . .
H134 H 0.7412 0.6150 0.9317 0.058 Uiso 1 1 calc R . .
C144 C 0.5827(2) 0.54868(18) 0.94238(10) 0.0566(7) Uani 1 1 d . . .
H144 H 0.5588 0.5960 0.9608 0.068 Uiso 1 1 calc R . .
C154 C 0.5099(2) 0.4698(2) 0.93307(10) 0.0616(7) Uani 1 1 d . . .
H154 H 0.4352 0.4623 0.9449 0.074 Uiso 1 1 calc R . .
C164 C 0.5442(2) 0.40176(18) 0.90674(11) 0.0633(7) Uani 1 1 d . . .
H164 H 0.4936 0.3469 0.9006 0.076 Uiso 1 1 calc R . .
C174 C 0.6519(2) 0.41232(16) 0.88893(11) 0.0579(7) Uani 1 1 d . . .
H174 H 0.6748 0.3649 0.8701 0.070 Uiso 1 1 calc R . .
C184 C 0.8546(2) 0.56934(15) 0.85085(10) 0.0472(6) Uani 1 1 d . . .
C194 C 0.9511(2) 0.63831(18) 0.86909(12) 0.0722(8) Uani 1 1 d . . .
H194 H 1.0114 0.6430 0.9017 0.087 Uiso 1 1 calc R . .
C204 C 0.9596(3) 0.7005(2) 0.83984(16) 0.1031(12) Uani 1 1 d . . .
H204 H 1.0268 0.7481 0.8522 0.124 Uiso 1 1 calc R . .
C214 C 0.8728(3) 0.6949(2) 0.79306(16) 0.1008(12) Uani 1 1 d . . .
H214 H 0.8805 0.7382 0.7729 0.121 Uiso 1 1 calc R . .
C224 C 0.7758(3) 0.6275(2) 0.77550(12) 0.0756(9) Uani 1 1 d . . .
H224 H 0.7143 0.6241 0.7435 0.091 Uiso 1 1 calc R . .
C234 C 0.7669(2) 0.56437(17) 0.80396(10) 0.0570(7) Uani 1 1 d . . .
H234 H 0.6997 0.5168 0.7913 0.068 Uiso 1 1 calc R . .
O4B O 0.36873(16) 0.69137(11) 0.48145(7) 0.0648(5) Uani 1 1 d . . .
N1B N 0.23561(18) 0.82175(15) 0.47152(10) 0.0535(6) Uani 1 1 d . . .
C2B C 0.2046(2) 0.74348(17) 0.42992(11) 0.0655(8) Uani 1 1 d . . .
H2BB H 0.2496 0.7517 0.4017 0.079 Uiso 1 1 calc R . .
H2BA H 0.1142 0.7297 0.4130 0.079 Uiso 1 1 calc R . .
C3B C 0.2411(2) 0.67208(17) 0.45498(12) 0.0667(8) Uani 1 1 d . . .
H3BB H 0.1909 0.6611 0.4811 0.080 Uiso 1 1 calc R . .
H3BA H 0.2232 0.6201 0.4268 0.080 Uiso 1 1 calc R . .
C5B C 0.3962(2) 0.76417(17) 0.52238(10) 0.0602(7) Uani 1 1 d . . .
H5BB H 0.4852 0.7753 0.5415 0.072 Uiso 1 1 calc R . .
H5BA H 0.3460 0.7545 0.5487 0.072 Uiso 1 1 calc R . .
C6B C 0.3690(2) 0.83935(16) 0.50011(11) 0.0557(7) Uani 1 1 d . . .
H6BB H 0.3879 0.8898 0.5296 0.067 Uiso 1 1 calc R . .
H6BA H 0.4216 0.8510 0.4750 0.067 Uiso 1 1 calc R . .
H24C H 0.218(3) 0.8649(18) 0.4549(11) 0.085(10) Uiso 1 1 d . . .
H24D H 0.184(3) 0.8090(17) 0.4996(11) 0.088(9) Uiso 1 1 d . . .
O4D O 0.31013(18) 0.04421(15) 0.66369(8) 0.0838(6) Uani 1 1 d . . .
N1D N 0.1205(2) 0.06440(15) 0.57921(10) 0.0535(6) Uani 1 1 d . . .
C2D C 0.1637(3) 0.12680(19) 0.62997(13) 0.0855(10) Uani 1 1 d . . .
H2DB H 0.0940 0.1525 0.6378 0.103 Uiso 1 1 calc R . .
H2DA H 0.2303 0.1724 0.6271 0.103 Uiso 1 1 calc R . .
C3D C 0.2127(3) 0.0841(2) 0.67454(12) 0.0980(11) Uani 1 1 d . . .
H3DB H 0.2439 0.1265 0.7086 0.118 Uiso 1 1 calc R . .
H3DA H 0.1442 0.0413 0.6789 0.118 Uiso 1 1 calc R . .
C5D C 0.2647(3) -0.01775(19) 0.61608(12) 0.0668(8) Uani 1 1 d . . .
H5DB H 0.1954 -0.0600 0.6203 0.080 Uiso 1 1 calc R . .
H5DA H 0.3317 -0.0474 0.6094 0.080 Uiso 1 1 calc R . .
C6D C 0.2199(2) 0.01990(16) 0.56904(10) 0.0549(7) Uani 1 1 d . . .
H6DB H 0.2896 0.0601 0.5634 0.066 Uiso 1 1 calc R . .
H6DA H 0.1874 -0.0252 0.5363 0.066 Uiso 1 1 calc R . .
H24G H 0.053(3) 0.0258(17) 0.5832(10) 0.075(9) Uiso 1 1 d . . .
H24H H 0.092(2) 0.0915(15) 0.5492(10) 0.066(8) Uiso 1 1 d . . .
O4A O 0.87246(19) 0.96036(15) 0.84391(8) 0.0843(6) Uani 1 1 d . . .
N1A N 0.73846(19) 0.93002(15) 0.92190(10) 0.0573(6) Uani 1 1 d . . .
C2A C 0.8670(2) 0.97989(17) 0.93688(10) 0.0576(7) Uani 1 1 d . . .
H2AB H 0.9263 0.9425 0.9449 0.069 Uiso 1 1 calc R . .
H2AA H 0.8788 1.0239 0.9695 0.069 Uiso 1 1 calc R . .
C3A C 0.8922(3) 1.02059(18) 0.89198(12) 0.0695(8) Uani 1 1 d . . .
H3AB H 0.8370 1.0612 0.8860 0.083 Uiso 1 1 calc R . .
H3AA H 0.9794 1.0526 0.9020 0.083 Uiso 1 1 calc R . .
C5A C 0.7472(3) 0.9155(2) 0.82850(13) 0.0939(10) Uani 1 1 d . . .
H5AB H 0.7336 0.8742 0.7944 0.113 Uiso 1 1 calc R . .
H5AA H 0.6914 0.9557 0.8222 0.113 Uiso 1 1 calc R . .
C6A C 0.7153(3) 0.8699(2) 0.87060(14) 0.0885(10) Uani 1 1 d . . .
H6AB H 0.6265 0.8408 0.8593 0.106 Uiso 1 1 calc R . .
H6AA H 0.7664 0.8265 0.8750 0.106 Uiso 1 1 calc R . .
H24A H 0.721(2) 0.8969(17) 0.9508(11) 0.081(9) Uiso 1 1 d . . .
H24B H 0.679(2) 0.9675(15) 0.9175(10) 0.067(8) Uiso 1 1 d . . .
O27D O 0.79862(16) 0.32679(12) 0.02378(8) 0.0671(5) Uani 1 1 d . . .
N1C N 0.6103(2) 0.19534(16) 0.03071(10) 0.0597(6) Uani 1 1 d . . .
C2C C 0.7072(2) 0.17862(17) 0.00215(11) 0.0627(7) Uani 1 1 d . . .
H2CB H 0.6726 0.1295 -0.0282 0.075 Uiso 1 1 calc R . .
H2CA H 0.7779 0.1652 0.0269 0.075 Uiso 1 1 calc R . .
C3C C 0.7508(2) 0.25509(18) -0.01820(11) 0.0639(7) Uani 1 1 d . . .
H3CB H 0.8163 0.2445 -0.0371 0.077 Uiso 1 1 calc R . .
H3CA H 0.6805 0.2662 -0.0444 0.077 Uiso 1 1 calc R . .
C5C C 0.7042(3) 0.34456(18) 0.04962(12) 0.0712(8) Uani 1 1 d . . .
H5CB H 0.6345 0.3560 0.0233 0.085 Uiso 1 1 calc R . .
H5CA H 0.7377 0.3960 0.0784 0.085 Uiso 1 1 calc R . .
C6C C 0.6570(3) 0.27244(19) 0.07332(11) 0.0731(8) Uani 1 1 d . . .
H6CB H 0.7250 0.2633 0.1015 0.088 Uiso 1 1 calc R . .
H6CA H 0.5891 0.2855 0.0900 0.088 Uiso 1 1 calc R . .
H24E H 0.581(2) 0.1510(17) 0.0425(11) 0.073(9) Uiso 1 1 d . . .
H24F H 0.534(3) 0.2059(18) 0.0038(12) 0.103(10) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C63 N53 C183 124.12(19) . . ?
C63 N53 C123 118.44(18) . . ?
C183 N53 C123 117.21(18) . . ?
O13B C13 O13A 125.1(2) . . ?
O13B C13 C23 118.3(2) . . ?
O13A C13 C23 116.6(2) . . ?
C43 C23 C33 124.1(2) . . ?
C43 C23 C13 121.1(2) . . ?
C33 C23 C13 114.9(2) . . ?
N33 C33 C23 176.9(3) . . ?
C23 C43 C93 131.2(2) . . ?
C23 C43 H43 114.4 . . ?
C93 C43 H43 114.4 . . ?
C113 C63 C73 117.1(2) . . ?
C113 C63 N53 123.1(2) . . ?
C73 C63 N53 119.8(2) . . ?
C83 C73 C63 121.2(2) . . ?
C83 C73 H73 119.4 . . ?
C63 C73 H73 119.4 . . ?
C73 C83 C93 121.8(2) . . ?
C73 C83 H83 119.1 . . ?
C93 C83 H83 119.1 . . ?
C103 C93 C83 116.7(2) . . ?
C103 C93 C43 119.3(2) . . ?
C83 C93 C43 123.9(2) . . ?
C113 C103 C93 122.1(2) . . ?
C113 C103 H103 119.0 . . ?
C93 C103 H103 119.0 . . ?
C103 C113 C63 121.1(2) . . ?
C103 C113 H113 119.5 . . ?
C63 C113 H113 119.5 . . ?
C133 C123 C173 119.8(2) . . ?
C133 C123 N53 119.8(2) . . ?
C173 C123 N53 120.5(2) . . ?
C143 C133 C123 120.3(3) . . ?
C143 C133 H133 119.9 . . ?
C123 C133 H133 119.9 . . ?
C153 C143 C133 120.0(3) . . ?
C153 C143 H143 120.0 . . ?
C133 C143 H143 120.0 . . ?
C143 C153 C163 119.9(3) . . ?
C143 C153 H153 120.0 . . ?
C163 C153 H153 120.0 . . ?
C153 C163 C173 120.5(3) . . ?
C153 C163 H163 119.8 . . ?
C173 C163 H163 119.8 . . ?
C123 C173 C163 119.6(3) . . ?
C123 C173 H173 120.2 . . ?
C163 C173 H173 120.2 . . ?
C193 C183 C233 118.2(2) . . ?
C193 C183 N53 122.4(2) . . ?
C233 C183 N53 119.4(2) . . ?
C203 C193 C183 120.7(3) . . ?
C203 C193 H193 119.6 . . ?
C183 C193 H193 119.6 . . ?
C213 C203 C193 120.5(3) . . ?
C213 C203 H203 119.7 . . ?
C193 C203 H203 119.7 . . ?
C223 C213 C203 119.5(3) . . ?
C223 C213 H213 120.2 . . ?
C203 C213 H213 120.2 . . ?
C213 C223 C233 120.6(3) . . ?
C213 C223 H223 119.7 . . ?
C233 C223 H223 119.7 . . ?
C223 C233 C183 120.3(3) . . ?
C223 C233 H233 119.8 . . ?
C183 C233 H233 119.8 . . ?
C62 N52 C122 121.36(17) . . ?
C62 N52 C182 122.56(17) . . ?
C122 N52 C182 116.07(17) . . ?
O12A C12 O12B 124.2(2) . . ?
O12A C12 C22 117.2(2) . . ?
O12B C12 C22 118.5(2) . . ?
C42 C22 C32 123.4(2) . . ?
C42 C22 C12 122.0(2) . . ?
C32 C22 C12 114.57(19) . . ?
N32 C32 C22 178.9(3) . . ?
C22 C42 C92 131.6(2) . . ?
C22 C42 H42 114.2 . . ?
C92 C42 H42 114.2 . . ?
C72 C62 N52 121.24(19) . . ?
C72 C62 C112 117.6(2) . . ?
N52 C62 C112 121.17(19) . . ?
C82 C72 C62 120.8(2) . . ?
C82 C72 H72 119.6 . . ?
C62 C72 H72 119.6 . . ?
C72 C82 C92 122.1(2) . . ?
C72 C82 H82 118.9 . . ?
C92 C82 H82 118.9 . . ?
C82 C92 C102 116.3(2) . . ?
C82 C92 C42 119.32(19) . . ?
C102 C92 C42 124.4(2) . . ?
C112 C102 C92 122.2(2) . . ?
C112 C102 H102 118.9 . . ?
C92 C102 H102 118.9 . . ?
C102 C112 C62 120.9(2) . . ?
C102 C112 H112 119.6 . . ?
C62 C112 H112 119.6 . . ?
C132 C122 C172 119.7(2) . . ?
C132 C122 N52 119.6(2) . . ?
C172 C122 N52 120.6(2) . . ?
C122 C132 C142 120.6(2) . . ?
C122 C132 H132 119.7 . . ?
C142 C132 H132 119.7 . . ?
C152 C142 C132 119.6(3) . . ?
C152 C142 H142 120.2 . . ?
C132 C142 H142 120.2 . . ?
C142 C152 C162 120.1(3) . . ?
C142 C152 H152 119.9 . . ?
C162 C152 H152 119.9 . . ?
C152 C162 C172 120.1(3) . . ?
C152 C162 H162 119.9 . . ?
C172 C162 H162 119.9 . . ?
C122 C172 C162 119.8(3) . . ?
C122 C172 H172 120.1 . . ?
C162 C172 H172 120.1 . . ?
C232 C182 C192 118.9(2) . . ?
C232 C182 N52 119.4(2) . . ?
C192 C182 N52 121.7(2) . . ?
C182 C192 C202 120.1(2) . . ?
C182 C192 H192 120.0 . . ?
C202 C192 H192 120.0 . . ?
C212 C202 C192 120.7(2) . . ?
C212 C202 H202 119.7 . . ?
C192 C202 H202 119.7 . . ?
C202 C212 C222 119.6(2) . . ?
C202 C212 H212 120.2 . . ?
C222 C212 H212 120.2 . . ?
C212 C222 C232 120.1(2) . . ?
C212 C222 H222 119.9 . . ?
C232 C222 H222 119.9 . . ?
C182 C232 C222 120.6(2) . . ?
C182 C232 H232 119.7 . . ?
C222 C232 H232 119.7 . . ?
C61 N51 C121 123.08(18) . . ?
C61 N51 C181 119.44(17) . . ?
C121 N51 C181 117.28(18) . . ?
O11A C11 O11B 125.5(2) . . ?
O11A C11 C21 116.3(2) . . ?
O11B C11 C21 118.1(2) . . ?
C41 C21 C31 123.9(2) . . ?
C41 C21 C11 122.2(2) . . ?
C31 C21 C11 113.9(2) . . ?
N31 C31 C21 176.5(3) . . ?
C21 C41 C91 130.0(2) . . ?
C21 C41 H41 115.0 . . ?
C91 C41 H41 115.0 . . ?
C71 C61 N51 122.6(2) . . ?
C71 C61 C111 117.3(2) . . ?
N51 C61 C111 120.1(2) . . ?
C81 C71 C61 121.1(2) . . ?
C81 C71 H71 119.4 . . ?
C61 C71 H71 119.4 . . ?
C71 C81 C91 121.7(2) . . ?
C71 C81 H81 119.1 . . ?
C91 C81 H81 119.1 . . ?
C101 C91 C81 116.7(2) . . ?
C101 C91 C41 123.2(2) . . ?
C81 C91 C41 120.1(2) . . ?
C111 C101 C91 121.7(2) . . ?
C111 C101 H101 119.1 . . ?
C91 C101 H101 119.1 . . ?
C101 C111 C61 121.3(2) . . ?
C101 C111 H111 119.3 . . ?
C61 C111 H111 119.3 . . ?
C171 C121 C131 118.6(2) . . ?
C171 C121 N51 121.8(2) . . ?
C131 C121 N51 119.6(2) . . ?
C141 C131 C121 120.0(2) . . ?
C141 C131 H131 120.0 . . ?
C121 C131 H131 120.0 . . ?
C151 C141 C131 121.3(3) . . ?
C151 C141 H141 119.4 . . ?
C131 C141 H141 119.4 . . ?
C141 C151 C161 118.9(2) . . ?
C141 C151 H151 120.5 . . ?
C161 C151 H151 120.5 . . ?
C151 C161 C171 121.0(3) . . ?
C151 C161 H161 119.5 . . ?
C171 C161 H161 119.5 . . ?
C161 C171 C121 120.2(2) . . ?
C161 C171 H171 119.9 . . ?
C121 C171 H171 119.9 . . ?
C231 C181 C191 119.3(2) . . ?
C231 C181 N51 120.5(2) . . ?
C191 C181 N51 120.2(2) . . ?
C201 C191 C181 120.3(2) . . ?
C201 C191 H191 119.8 . . ?
C181 C191 H191 119.8 . . ?
C211 C201 C191 119.9(3) . . ?
C211 C201 H201 120.1 . . ?
C191 C201 H201 120.1 . . ?
C221 C211 C201 120.1(3) . . ?
C221 C211 H211 120.0 . . ?
C201 C211 H211 120.0 . . ?
C211 C221 C231 120.2(3) . . ?
C211 C221 H221 119.9 . . ?
C231 C221 H221 119.9 . . ?
C181 C231 C221 120.1(2) . . ?
C181 C231 H231 119.9 . . ?
C221 C231 H231 119.9 . . ?
C64 N54 C184 122.57(18) . . ?
C64 N54 C124 120.64(18) . . ?
C184 N54 C124 116.54(17) . . ?
O14A C14 O14B 125.1(2) . . ?
O14A C14 C24 116.3(2) . . ?
O14B C14 C24 118.6(2) . . ?
C44 C24 C34 123.7(2) . . ?
C44 C24 C14 120.9(2) . . ?
C34 C24 C14 115.5(2) . . ?
N34 C34 C24 178.3(3) . . ?
C24 C44 C94 131.3(2) . . ?
C24 C44 H44 114.3 . . ?
C94 C44 H44 114.3 . . ?
C74 C64 C114 118.1(2) . . ?
C74 C64 N54 120.8(2) . . ?
C114 C64 N54 121.1(2) . . ?
C84 C74 C64 120.9(2) . . ?
C84 C74 H74 119.5 . . ?
C64 C74 H74 119.5 . . ?
C74 C84 C94 121.7(2) . . ?
C74 C84 H84 119.2 . . ?
C94 C84 H84 119.2 . . ?
C104 C94 C84 116.7(2) . . ?
C104 C94 C44 119.2(2) . . ?
C84 C94 C44 124.1(2) . . ?
C114 C104 C94 122.1(2) . . ?
C114 C104 H104 119.0 . . ?
C94 C104 H104 119.0 . . ?
C104 C114 C64 120.4(2) . . ?
C104 C114 H114 119.8 . . ?
C64 C114 H114 119.8 . . ?
C134 C124 C174 119.2(2) . . ?
C134 C124 N54 119.4(2) . . ?
C174 C124 N54 121.4(2) . . ?
C124 C134 C144 120.4(2) . . ?
C124 C134 H134 119.8 . . ?
C144 C134 H134 119.8 . . ?
C154 C144 C134 120.1(2) . . ?
C154 C144 H144 119.9 . . ?
C134 C144 H144 119.9 . . ?
C144 C154 C164 120.1(2) . . ?
C144 C154 H154 120.0 . . ?
C164 C154 H154 120.0 . . ?
C154 C164 C174 120.3(3) . . ?
C154 C164 H164 119.9 . . ?
C174 C164 H164 119.9 . . ?
C164 C174 C124 119.8(2) . . ?
C164 C174 H174 120.1 . . ?
C124 C174 H174 120.1 . . ?
C194 C184 C234 119.5(2) . . ?
C194 C184 N54 121.0(2) . . ?
C234 C184 N54 119.3(2) . . ?
C204 C194 C184 119.3(3) . . ?
C204 C194 H194 120.4 . . ?
C184 C194 H194 120.4 . . ?
C214 C204 C194 121.0(3) . . ?
C214 C204 H204 119.5 . . ?
C194 C204 H204 119.5 . . ?
C224 C214 C204 119.8(3) . . ?
C224 C214 H214 120.1 . . ?
C204 C214 H214 120.1 . . ?
C214 C224 C234 119.9(3) . . ?
C214 C224 H224 120.1 . . ?
C234 C224 H224 120.1 . . ?
C224 C234 C184 120.5(3) . . ?
C224 C234 H234 119.7 . . ?
C184 C234 H234 119.7 . . ?
C5B O4B C3B 110.57(19) . . ?
C2B N1B C6B 110.3(2) . . ?
C2B N1B H24C 107.7(18) . . ?
C6B N1B H24C 110.4(18) . . ?
C2B N1B H24D 105.7(15) . . ?
C6B N1B H24D 107.1(15) . . ?
H24C N1B H24D 115(2) . . ?
N1B C2B C3B 109.5(2) . . ?
N1B C2B H2BB 109.8 . . ?
C3B C2B H2BB 109.8 . . ?
N1B C2B H2BA 109.8 . . ?
C3B C2B H2BA 109.8 . . ?
H2BB C2B H2BA 108.2 . . ?
O4B C3B C2B 111.1(2) . . ?
O4B C3B H3BB 109.4 . . ?
C2B C3B H3BB 109.4 . . ?
O4B C3B H3BA 109.4 . . ?
C2B C3B H3BA 109.4 . . ?
H3BB C3B H3BA 108.0 . . ?
O4B C5B C6B 111.2(2) . . ?
O4B C5B H5BB 109.4 . . ?
C6B C5B H5BB 109.4 . . ?
O4B C5B H5BA 109.4 . . ?
C6B C5B H5BA 109.4 . . ?
H5BB C5B H5BA 108.0 . . ?
N1B C6B C5B 108.8(2) . . ?
N1B C6B H6BB 109.9 . . ?
C5B C6B H6BB 109.9 . . ?
N1B C6B H6BA 109.9 . . ?
C5B C6B H6BA 109.9 . . ?
H6BB C6B H6BA 108.3 . . ?
C5D O4D C3D 109.3(2) . . ?
C2D N1D C6D 110.7(2) . . ?
C2D N1D H24G 105.9(16) . . ?
C6D N1D H24G 110.0(16) . . ?
C2D N1D H24H 110.8(14) . . ?
C6D N1D H24H 110.1(14) . . ?
H24G N1D H24H 109(2) . . ?
N1D C2D C3D 109.4(2) . . ?
N1D C2D H2DB 109.8 . . ?
C3D C2D H2DB 109.8 . . ?
N1D C2D H2DA 109.8 . . ?
C3D C2D H2DA 109.8 . . ?
H2DB C2D H2DA 108.2 . . ?
O4D C3D C2D 111.2(3) . . ?
O4D C3D H3DB 109.4 . . ?
C2D C3D H3DB 109.4 . . ?
O4D C3D H3DA 109.4 . . ?
C2D C3D H3DA 109.4 . . ?
H3DB C3D H3DA 108.0 . . ?
O4D C5D C6D 111.7(2) . . ?
O4D C5D H5DB 109.3 . . ?
C6D C5D H5DB 109.3 . . ?
O4D C5D H5DA 109.3 . . ?
C6D C5D H5DA 109.3 . . ?
H5DB C5D H5DA 107.9 . . ?
N1D C6D C5D 109.1(2) . . ?
N1D C6D H6DB 109.9 . . ?
C5D C6D H6DB 109.9 . . ?
N1D C6D H6DA 109.9 . . ?
C5D C6D H6DA 109.9 . . ?
H6DB C6D H6DA 108.3 . . ?
C3A O4A C5A 109.7(2) . . ?
C6A N1A C2A 110.6(2) . . ?
C6A N1A H24A 108.7(15) . . ?
C2A N1A H24A 111.6(15) . . ?
C6A N1A H24B 107.7(14) . . ?
C2A N1A H24B 110.0(15) . . ?
H24A N1A H24B 108(2) . . ?
N1A C2A C3A 109.9(2) . . ?
N1A C2A H2AB 109.7 . . ?
C3A C2A H2AB 109.7 . . ?
N1A C2A H2AA 109.7 . . ?
C3A C2A H2AA 109.7 . . ?
H2AB C2A H2AA 108.2 . . ?
O4A C3A C2A 111.8(2) . . ?
O4A C3A H3AB 109.3 . . ?
C2A C3A H3AB 109.3 . . ?
O4A C3A H3AA 109.3 . . ?
C2A C3A H3AA 109.3 . . ?
H3AB C3A H3AA 107.9 . . ?
O4A C5A C6A 111.5(3) . . ?
O4A C5A H5AB 109.3 . . ?
C6A C5A H5AB 109.3 . . ?
O4A C5A H5AA 109.3 . . ?
C6A C5A H5AA 109.3 . . ?
H5AB C5A H5AA 108.0 . . ?
N1A C6A C5A 110.0(3) . . ?
N1A C6A H6AB 109.7 . . ?
C5A C6A H6AB 109.7 . . ?
N1A C6A H6AA 109.7 . . ?
C5A C6A H6AA 109.7 . . ?
H6AB C6A H6AA 108.2 . . ?
C3C O27D C5C 109.8(2) . . ?
C6C N1C C2C 110.7(2) . . ?
C6C N1C H24E 113.0(18) . . ?
C2C N1C H24E 111.3(18) . . ?
C6C N1C H24F 107.1(16) . . ?
C2C N1C H24F 109.5(17) . . ?
H24E N1C H24F 105(2) . . ?
N1C C2C C3C 108.8(2) . . ?
N1C C2C H2CB 109.9 . . ?
C3C C2C H2CB 109.9 . . ?
N1C C2C H2CA 109.9 . . ?
C3C C2C H2CA 109.9 . . ?
H2CB C2C H2CA 108.3 . . ?
O27D C3C C2C 111.6(2) . . ?
O27D C3C H3CB 109.3 . . ?
C2C C3C H3CB 109.3 . . ?
O27D C3C H3CA 109.3 . . ?
C2C C3C H3CA 109.3 . . ?
H3CB C3C H3CA 108.0 . . ?
O27D C5C C6C 111.3(2) . . ?
O27D C5C H5CB 109.4 . . ?
C6C C5C H5CB 109.4 . . ?
O27D C5C H5CA 109.4 . . ?
C6C C5C H5CA 109.4 . . ?
H5CB C5C H5CA 108.0 . . ?
N1C C6C C5C 109.3(2) . . ?
N1C C6C H6CB 109.8 . . ?
C5C C6C H6CB 109.8 . . ?
N1C C6C H6CA 109.8 . . ?
C5C C6C H6CA 109.8 . . ?
H6CB C6C H6CA 108.3 . . ?
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
O13A C13 1.243(3) . ?
O13B C13 1.239(3) . ?
N33 C33 1.143(3) . ?
N53 C63 1.405(3) . ?
N53 C183 1.415(3) . ?
N53 C123 1.438(3) . ?
C13 C23 1.503(3) . ?
C23 C43 1.339(3) . ?
C23 C33 1.429(4) . ?
C43 C93 1.457(3) . ?
C43 H43 0.9500 . ?
C63 C113 1.393(3) . ?
C63 C73 1.395(3) . ?
C73 C83 1.375(3) . ?
C73 H73 0.9500 . ?
C83 C93 1.390(3) . ?
C83 H83 0.9500 . ?
C93 C103 1.390(3) . ?
C103 C113 1.373(3) . ?
C103 H103 0.9500 . ?
C113 H113 0.9500 . ?
C123 C133 1.379(3) . ?
C123 C173 1.380(3) . ?
C133 C143 1.377(3) . ?
C133 H133 0.9500 . ?
C143 C153 1.372(4) . ?
C143 H143 0.9500 . ?
C153 C163 1.373(4) . ?
C153 H153 0.9500 . ?
C163 C173 1.382(4) . ?
C163 H163 0.9500 . ?
C173 H173 0.9500 . ?
C183 C193 1.386(3) . ?
C183 C233 1.387(3) . ?
C193 C203 1.372(3) . ?
C193 H193 0.9500 . ?
C203 C213 1.368(4) . ?
C203 H203 0.9500 . ?
C213 C223 1.367(4) . ?
C213 H213 0.9500 . ?
C223 C233 1.379(3) . ?
C223 H223 0.9500 . ?
C233 H233 0.9500 . ?
O12A C12 1.236(3) . ?
O12B C12 1.238(3) . ?
N32 C32 1.136(3) . ?
N52 C62 1.394(3) . ?
N52 C122 1.426(3) . ?
N52 C182 1.431(3) . ?
C12 C22 1.516(3) . ?
C22 C42 1.338(3) . ?
C22 C32 1.437(3) . ?
C42 C92 1.459(3) . ?
C42 H42 0.9500 . ?
C62 C72 1.391(3) . ?
C62 C112 1.397(3) . ?
C72 C82 1.375(3) . ?
C72 H72 0.9500 . ?
C82 C92 1.393(3) . ?
C82 H82 0.9500 . ?
C92 C102 1.395(3) . ?
C102 C112 1.368(3) . ?
C102 H102 0.9500 . ?
C112 H112 0.9500 . ?
C122 C132 1.370(3) . ?
C122 C172 1.371(3) . ?
C132 C142 1.378(3) . ?
C132 H132 0.9500 . ?
C142 C152 1.361(4) . ?
C142 H142 0.9500 . ?
C152 C162 1.376(4) . ?
C152 H152 0.9500 . ?
C162 C172 1.376(4) . ?
C162 H162 0.9500 . ?
C172 H172 0.9500 . ?
C182 C232 1.369(3) . ?
C182 C192 1.379(3) . ?
C192 C202 1.380(3) . ?
C192 H192 0.9500 . ?
C202 C212 1.360(4) . ?
C202 H202 0.9500 . ?
C212 C222 1.368(3) . ?
C212 H212 0.9500 . ?
C222 C232 1.382(3) . ?
C222 H222 0.9500 . ?
C232 H232 0.9500 . ?
O11A C11 1.238(3) . ?
O11B C11 1.238(3) . ?
N31 C31 1.136(3) . ?
N51 C61 1.396(3) . ?
N51 C121 1.421(3) . ?
N51 C181 1.437(3) . ?
C11 C21 1.512(3) . ?
C21 C41 1.338(3) . ?
C21 C31 1.438(3) . ?
C41 C91 1.455(3) . ?
C41 H41 0.9500 . ?
C61 C71 1.394(3) . ?
C61 C111 1.397(3) . ?
C71 C81 1.373(3) . ?
C71 H71 0.9500 . ?
C81 C91 1.399(3) . ?
C81 H81 0.9500 . ?
C91 C101 1.395(3) . ?
C101 C111 1.369(3) . ?
C101 H101 0.9500 . ?
C111 H111 0.9500 . ?
C121 C171 1.380(3) . ?
C121 C131 1.384(3) . ?
C131 C141 1.375(3) . ?
C131 H131 0.9500 . ?
C141 C151 1.360(4) . ?
C141 H141 0.9500 . ?
C151 C161 1.366(4) . ?
C151 H151 0.9500 . ?
C161 C171 1.375(3) . ?
C161 H161 0.9500 . ?
C171 H171 0.9500 . ?
C181 C231 1.374(3) . ?
C181 C191 1.381(3) . ?
C191 C201 1.376(3) . ?
C191 H191 0.9500 . ?
C201 C211 1.372(4) . ?
C201 H201 0.9500 . ?
C211 C221 1.368(4) . ?
C211 H211 0.9500 . ?
C221 C231 1.378(3) . ?
C221 H221 0.9500 . ?
C231 H231 0.9500 . ?
O14A C14 1.227(3) . ?
O14B C14 1.229(3) . ?
N34 C34 1.140(3) . ?
N54 C64 1.399(3) . ?
N54 C184 1.426(3) . ?
N54 C124 1.427(3) . ?
C14 C24 1.516(3) . ?
C24 C44 1.337(3) . ?
C24 C34 1.426(3) . ?
C44 C94 1.453(3) . ?
C44 H44 0.9500 . ?
C64 C74 1.389(3) . ?
C64 C114 1.392(3) . ?
C74 C84 1.372(3) . ?
C74 H74 0.9500 . ?
C84 C94 1.395(3) . ?
C84 H84 0.9500 . ?
C94 C104 1.391(3) . ?
C104 C114 1.376(3) . ?
C104 H104 0.9500 . ?
C114 H114 0.9500 . ?
C124 C134 1.374(3) . ?
C124 C174 1.381(3) . ?
C134 C144 1.376(3) . ?
C134 H134 0.9500 . ?
C144 C154 1.364(4) . ?
C144 H144 0.9500 . ?
C154 C164 1.364(4) . ?
C154 H154 0.9500 . ?
C164 C174 1.380(3) . ?
C164 H164 0.9500 . ?
C174 H174 0.9500 . ?
C184 C194 1.370(3) . ?
C184 C234 1.378(3) . ?
C194 C204 1.370(4) . ?
C194 H194 0.9500 . ?
C204 C214 1.369(5) . ?
C204 H204 0.9500 . ?
C214 C224 1.357(4) . ?
C214 H214 0.9500 . ?
C224 C234 1.370(4) . ?
C224 H224 0.9500 . ?
C234 H234 0.9500 . ?
O4B C5B 1.405(3) . ?
O4B C3B 1.411(3) . ?
N1B C2B 1.475(3) . ?
N1B C6B 1.482(3) . ?
N1B H24C 0.91(3) . ?
N1B H24D 1.05(3) . ?
C2B C3B 1.501(3) . ?
C2B H2BB 0.9900 . ?
C2B H2BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B H3BA 0.9900 . ?
C5B C6B 1.492(3) . ?
C5B H5BB 0.9900 . ?
C5B H5BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6B H6BA 0.9900 . ?
O4D C5D 1.405(3) . ?
O4D C3D 1.417(3) . ?
N1D C2D 1.465(3) . ?
N1D C6D 1.474(3) . ?
N1D H24G 0.94(3) . ?
N1D H24H 0.98(3) . ?
C2D C3D 1.504(4) . ?
C2D H2DB 0.9900 . ?
C2D H2DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C3D H3DA 0.9900 . ?
C5D C6D 1.490(3) . ?
C5D H5DB 0.9900 . ?
C5D H5DA 0.9900 . ?
C6D H6DB 0.9900 . ?
C6D H6DA 0.9900 . ?
O4A C3A 1.412(3) . ?
O4A C5A 1.415(4) . ?
N1A C6A 1.469(4) . ?
N1A C2A 1.474(3) . ?
N1A H24A 1.03(3) . ?
N1A H24B 0.98(3) . ?
C2A C3A 1.491(3) . ?
C2A H2AB 0.9900 . ?
C2A H2AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A H3AA 0.9900 . ?
C5A C6A 1.495(4) . ?
C5A H5AB 0.9900 . ?
C5A H5AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A H6AA 0.9900 . ?
O27D C3C 1.408(3) . ?
O27D C5C 1.414(3) . ?
N1C C6C 1.475(3) . ?
N1C C2C 1.478(3) . ?
N1C H24E 0.88(3) . ?
N1C H24F 1.05(3) . ?
C2C C3C 1.488(4) . ?
C2C H2CB 0.9900 . ?
C2C H2CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C3C H3CA 0.9900 . ?
C5C C6C 1.492(4) . ?
C5C H5CB 0.9900 . ?
C5C H5CA 0.9900 . ?
C6C H6CB 0.9900 . ?
C6C H6CA 0.9900 . ?
