#------------------------------------------------------------------------------
#$Date: 2019-11-12 09:56:44 +0200 (Tue, 12 Nov 2019) $
#$Revision: 227651 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/50/7235012.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_7235012
loop_
_publ_author_name
'Ruizhi Tang'
'Xinyang Wang'
'Wanzheng Zhang'
'Xiaodong Zhuang'
'Shuai Bi'
'Wenbei Zhang'
'Fan Zhang'
_publ_section_title
;
 Aromatic azaheterocycle-cored luminogens with tunable physical properties
 via nitrogen atoms for sensing strong acids
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7640
_journal_page_last               7648
_journal_paper_doi               10.1039/C6TC02591A
_journal_volume                  4
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C56 H40 N2, C H2 Cl2 O'
_chemical_formula_sum            'C57 H42 Cl2 N2 O'
_chemical_formula_weight         841.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 112.628(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   45.0139(16)
_cell_length_b                   5.6150(2)
_cell_length_c                   19.2525(7)
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.347
_cell_measurement_theta_min      5.360
_cell_volume                     4491.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42736
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.347
_diffrn_reflns_theta_min         4.256
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.628
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            cololess
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       block
_exptl_crystal_F_000             3510
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details
;
 Flack x determined using 3106 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.500(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.452
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         8185
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.457
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.1080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2904
_refine_ls_wR_factor_ref         0.3189
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                6800
_reflns_number_total             8185
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-7640.cif
_cod_data_source_block           W
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7235012
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.15687(14) 0.9456(15) -0.0757(4) 0.0734(16) Uani 1 1 d . . . . .
H1 H 0.1554 1.0780 -0.0465 0.088 Uiso 1 1 calc R U . . .
C2 C 0.13321(16) 0.9081(18) -0.1448(4) 0.087(2) Uani 1 1 d . . . . .
H2 H 0.1162 1.0203 -0.1641 0.104 Uiso 1 1 calc R U . . .
C3 C 0.13342(18) 0.7151(18) -0.1865(4) 0.087(2) Uani 1 1 d . . . . .
H3 H 0.1166 0.6905 -0.2343 0.104 Uiso 1 1 calc R U . . .
C4 C 0.1580(2) 0.5565(18) -0.1591(4) 0.092(2) Uani 1 1 d . . . . .
H4 H 0.1580 0.4173 -0.1872 0.110 Uiso 1 1 calc R U . . .
C5 C 0.18326(18) 0.5962(14) -0.0902(4) 0.0774(16) Uani 1 1 d . . . . .
H5 H 0.2007 0.4875 -0.0723 0.093 Uiso 1 1 calc R U . . .
C6 C 0.18278(14) 0.7949(12) -0.0477(3) 0.0655(13) Uani 1 1 d . . . . .
C7 C 0.20832(14) 0.8388(11) 0.0292(3) 0.0633(13) Uani 1 1 d . . . . .
C8 C 0.19579(14) 0.8733(12) 0.0913(3) 0.0642(13) Uani 1 1 d . . . . .
C9 C 0.17499(14) 0.7082(13) 0.0995(3) 0.0703(14) Uani 1 1 d . . . . .
H9 H 0.1691 0.5726 0.0676 0.084 Uiso 1 1 calc R U . . .
C10 C 0.1624(2) 0.7400(16) 0.1553(4) 0.086(2) Uani 1 1 d . . . . .
H10 H 0.1487 0.6233 0.1630 0.103 Uiso 1 1 calc R U . . .
C11 C 0.1706(2) 0.950(2) 0.2000(5) 0.099(3) Uani 1 1 d . . . . .
H11 H 0.1623 0.9754 0.2380 0.119 Uiso 1 1 calc R U . . .
C12 C 0.1909(2) 1.1178(16) 0.1877(5) 0.090(2) Uani 1 1 d . . . . .
H12 H 0.1964 1.2597 0.2168 0.108 Uiso 1 1 calc R U . . .
C13 C 0.20280(18) 1.0764(15) 0.1337(4) 0.0793(17) Uani 1 1 d . . . . .
H13 H 0.2164 1.1923 0.1252 0.095 Uiso 1 1 calc R U . . .
C14 C 0.24001(14) 0.8457(12) 0.0415(4) 0.0672(14) Uani 1 1 d . . . . .
C15 C 0.25148(15) 0.8384(13) -0.0200(3) 0.0678(14) Uani 1 1 d . . . . .
C16 C 0.24123(16) 0.9981(14) -0.0794(3) 0.0747(16) Uani 1 1 d . . . . .
H16 H 0.2254 1.1129 -0.0811 0.090 Uiso 1 1 calc R U . . .
C17 C 0.2528(2) 0.9987(17) -0.1359(5) 0.090(2) Uani 1 1 d . . . . .
H17 H 0.2457 1.1156 -0.1745 0.108 Uiso 1 1 calc R U . . .
C18 C 0.2745(2) 0.830(2) -0.1361(5) 0.097(2) Uani 1 1 d . . . . .
H18 H 0.2817 0.8209 -0.1764 0.116 Uiso 1 1 calc R U . . .
C19 C 0.2860(4) 0.673(2) -0.0764(8) 0.133(5) Uani 1 1 d . . . . .
H19 H 0.3018 0.5596 -0.0754 0.160 Uiso 1 1 calc R U . . .
C20 C 0.2751(2) 0.6737(19) -0.0177(6) 0.097(2) Uani 1 1 d . . . . .
H20 H 0.2835 0.5648 0.0229 0.117 Uiso 1 1 calc R U . . .
C21 C 0.26562(14) 0.8595(12) 0.1202(3) 0.0664(14) Uani 1 1 d . . . . .
C22 C 0.28854(18) 1.0348(13) 0.1386(4) 0.084(2) Uani 1 1 d . . . . .
H22 H 0.2880 1.1511 0.1024 0.100 Uiso 1 1 calc R U . . .
C23 C 0.31275(19) 1.0423(14) 0.2109(4) 0.086(2) Uani 1 1 d . . . . .
H23 H 0.3271 1.1740 0.2247 0.103 Uiso 1 1 calc R U . . .
C24 C 0.31616(16) 0.8699(11) 0.2607(3) 0.0706(15) Uani 1 1 d . . . . .
C25 C 0.29287(15) 0.6875(12) 0.2437(3) 0.0667(13) Uani 1 1 d . . . . .
H25 H 0.2944 0.5681 0.2798 0.080 Uiso 1 1 calc R U . . .
C26 C 0.26742(16) 0.6842(12) 0.1728(3) 0.0684(14) Uani 1 1 d . . . . .
H26 H 0.2515 0.5629 0.1608 0.082 Uiso 1 1 calc R U . . .
C27 C 0.34261(18) 0.8703(13) 0.3369(4) 0.0805(19) Uani 1 1 d . . . . .
C28 C 0.3551(2) 1.0801(12) 0.3706(4) 0.0829(19) Uani 1 1 d D . . . .
C29 C 0.3542(3) 0.6585(14) 0.3705(4) 0.101(3) Uani 1 1 d . . . . .
C30 C 0.39189(19) 0.8708(13) 0.4718(4) 0.082(2) Uani 1 1 d . . . . .
C31 C 0.41953(17) 0.8646(12) 0.5447(4) 0.0742(17) Uani 1 1 d . . . . .
C32 C 0.4218(2) 1.0448(15) 0.6003(5) 0.095(3) Uani 1 1 d . . . . .
H32 H 0.4061 1.1674 0.5887 0.113 Uiso 1 1 calc R U . . .
C33 C 0.44636(17) 1.0391(16) 0.6688(4) 0.084(2) Uani 1 1 d . . . . .
H33 H 0.4481 1.1635 0.7036 0.101 Uiso 1 1 calc R U . . .
C34 C 0.46920(15) 0.8565(12) 0.6900(4) 0.0676(14) Uani 1 1 d . . . . .
C35 C 0.46652(14) 0.6873(14) 0.6342(4) 0.0719(15) Uani 1 1 d . . . . .
H35 H 0.4824 0.5661 0.6452 0.086 Uiso 1 1 calc R U . . .
C36 C 0.44195(16) 0.6900(14) 0.5647(3) 0.0717(15) Uani 1 1 d . . . . .
H36 H 0.4406 0.5668 0.5299 0.086 Uiso 1 1 calc R U . . .
C37 C 0.49451(14) 0.8473(11) 0.7659(3) 0.0617(13) Uani 1 1 d . . . . .
C38 C 0.48226(14) 0.8393(13) 0.8287(3) 0.0690(14) Uani 1 1 d . . . . .
C39 C 0.4598(2) 0.6752(18) 0.8273(5) 0.091(2) Uani 1 1 d . . . . .
H39 H 0.4524 0.5636 0.7871 0.109 Uiso 1 1 calc R U . . .
C40 C 0.4472(2) 0.667(2) 0.8843(5) 0.099(2) Uani 1 1 d . . . . .
H40 H 0.4316 0.5507 0.8831 0.119 Uiso 1 1 calc R U . . .
C41 C 0.4576(3) 0.825(2) 0.9390(7) 0.119(3) Uani 1 1 d . . . . .
H41 H 0.4488 0.8234 0.9767 0.142 Uiso 1 1 calc R U . . .
C42 C 0.4813(2) 0.9960(17) 0.9443(4) 0.091(2) Uani 1 1 d . . . . .
H42 H 0.4890 1.1037 0.9854 0.109 Uiso 1 1 calc R U . . .
C43 C 0.49301(18) 1.0015(14) 0.8869(4) 0.0785(17) Uani 1 1 d . . . . .
H43 H 0.5085 1.1178 0.8880 0.094 Uiso 1 1 calc R U . . .
C44 C 0.52613(15) 0.8374(12) 0.7789(3) 0.0648(13) Uani 1 1 d . . . . .
C45 C 0.55132(13) 0.7915(12) 0.8549(3) 0.0627(13) Uani 1 1 d . . . . .
C46 C 0.55079(19) 0.5949(15) 0.8973(4) 0.0800(17) Uani 1 1 d . . . . .
H46 H 0.5335 0.4848 0.8787 0.096 Uiso 1 1 calc R U . . .
C47 C 0.5756(2) 0.5565(17) 0.9675(4) 0.092(2) Uani 1 1 d . . . . .
H47 H 0.5746 0.4215 0.9964 0.111 Uiso 1 1 calc R U . . .
C48 C 0.6012(2) 0.709(2) 0.9957(4) 0.098(3) Uani 1 1 d . . . . .
H48 H 0.6180 0.6794 1.0432 0.117 Uiso 1 1 calc R U . . .
C49 C 0.60248(17) 0.9106(18) 0.9534(4) 0.085(2) Uani 1 1 d . . . . .
H49 H 0.6201 1.0180 0.9719 0.101 Uiso 1 1 calc R U . . .
C50 C 0.57740(14) 0.9506(14) 0.8837(3) 0.0694(14) Uani 1 1 d . . . . .
H50 H 0.5780 1.0877 0.8554 0.083 Uiso 1 1 calc R U . . .
C51 C 0.53846(13) 0.8788(11) 0.7181(3) 0.0619(13) Uani 1 1 d . . . . .
C52 C 0.55962(14) 0.7129(15) 0.7066(3) 0.0714(15) Uani 1 1 d . . . . .
H52 H 0.5653 0.5723 0.7362 0.086 Uiso 1 1 calc R U . . .
C53 C 0.5720(2) 0.7535(17) 0.6528(4) 0.087(2) Uani 1 1 d . . . . .
H53 H 0.5859 0.6379 0.6453 0.105 Uiso 1 1 calc R U . . .
C54 C 0.5652(2) 0.9503(17) 0.6106(4) 0.094(2) Uani 1 1 d . . . . .
H54 H 0.5744 0.9746 0.5744 0.112 Uiso 1 1 calc R U . . .
C55 C 0.5452(2) 1.1133(16) 0.6195(4) 0.094(2) Uani 1 1 d . . . . .
H55 H 0.5405 1.2528 0.5893 0.113 Uiso 1 1 calc R U . . .
C56 C 0.53085(18) 1.0827(14) 0.6732(4) 0.0776(16) Uani 1 1 d . . . . .
H56A H 0.5164 1.1984 0.6783 0.093 Uiso 1 1 calc R U . . .
C57 C 0.3771(2) 0.4354(14) 0.1463(6) 0.100(3) Uani 1 1 d D . . . .
H57A H 0.3933 0.3173 0.1763 0.120 Uiso 1 1 calc R U . A 1
H57B H 0.3879 0.5342 0.1204 0.120 Uiso 1 1 calc R U . A 1
Cl2 Cl 0.3450(2) 0.253(3) 0.0672(7) 0.411(10) Uani 1 1 d D . . . .
Cl1A Cl 0.3722(5) 0.593(4) 0.2012(14) 0.294(9) Uiso 0.636(19) 1 d . . P B 1
Cl1B Cl 0.3549(2) 0.5741(19) 0.1531(6) 0.133(5) Uiso 0.364(19) 1 d . . P B 2
H28 H 0.346(2) 1.210(9) 0.362(4) 0.10(2) Uiso 1 1 d D . . . .
H29 H 0.3551(14) 0.514(12) 0.336(3) 0.066(14) Uiso 1 1 d . . . . .
N1 N 0.37976(19) 1.0762(14) 0.4392(5) 0.103(2) Uani 1 1 d . . . . .
N2 N 0.3803(3) 0.6639(14) 0.4370(4) 0.118(3) Uani 1 1 d . . . . .
O1W O 0.39401(12) 0.8198(9) 0.2572(3) 0.0877(11) 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C2 C1 C6 121.1(7) . .
C3 C2 C1 121.5(7) . .
C2 C3 C4 119.0(6) . .
C3 C4 C5 120.6(8) . .
C6 C5 C4 119.9(7) . .
C1 C6 C5 117.8(6) . .
C1 C6 C7 119.9(6) . .
C5 C6 C7 122.1(6) . .
C14 C7 C6 122.2(5) . .
C14 C7 C8 122.9(5) . .
C6 C7 C8 114.9(5) . .
C13 C8 C9 120.4(6) . .
C13 C8 C7 120.5(6) . .
C9 C8 C7 118.9(6) . .
C8 C9 C10 119.8(7) . .
C9 C10 C11 118.8(8) . .
C12 C11 C10 119.4(7) . .
C13 C12 C11 119.4(8) . .
C12 C13 C8 122.1(8) . .
C7 C14 C15 122.2(5) . .
C7 C14 C21 121.5(6) . .
C15 C14 C21 116.3(5) . .
C16 C15 C20 117.6(7) . .
C16 C15 C14 122.7(6) . .
C20 C15 C14 119.6(6) . .
C17 C16 C15 123.2(7) . .
C18 C17 C16 119.4(8) . .
C17 C18 C19 118.8(7) . .
C18 C19 C20 122.4(9) . .
C19 C20 C15 118.5(9) . .
C22 C21 C26 119.5(6) . .
C22 C21 C14 120.3(6) . .
C26 C21 C14 120.1(6) . .
C21 C22 C23 120.0(7) . .
C24 C23 C22 121.6(6) . .
C23 C24 C25 119.5(6) . .
C23 C24 C27 122.3(6) . .
C25 C24 C27 118.0(6) . .
C26 C25 C24 119.4(6) . .
C21 C26 C25 119.7(6) . .
C28 C27 C29 121.4(6) . .
C28 C27 C24 119.8(6) . .
C29 C27 C24 118.8(6) . .
C27 C28 N1 118.8(7) . .
C27 C29 N2 117.4(8) . .
N1 C30 N2 120.5(6) . .
N1 C30 C31 120.9(6) . .
N2 C30 C31 118.5(6) . .
C36 C31 C32 117.6(6) . .
C36 C31 C30 123.5(6) . .
C32 C31 C30 118.8(6) . .
C33 C32 C31 120.1(6) . .
C32 C33 C34 122.2(7) . .
C33 C34 C35 115.9(6) . .
C33 C34 C37 121.2(6) . .
C35 C34 C37 122.9(6) . .
C36 C35 C34 122.6(6) . .
C31 C36 C35 121.3(6) . .
C44 C37 C34 123.1(5) . .
C44 C37 C38 122.3(5) . .
C34 C37 C38 114.5(5) . .
C39 C38 C43 119.2(6) . .
C39 C38 C37 120.1(6) . .
C43 C38 C37 120.6(6) . .
C38 C39 C40 121.6(7) . .
C41 C40 C39 118.0(8) . .
C40 C41 C42 123.0(8) . .
C43 C42 C41 117.6(8) . .
C38 C43 C42 120.5(7) . .
C37 C44 C45 122.7(5) . .
C37 C44 C51 122.1(5) . .
C45 C44 C51 115.1(5) . .
C46 C45 C50 118.4(6) . .
C46 C45 C44 122.7(6) . .
C50 C45 C44 118.8(5) . .
C45 C46 C47 120.4(7) . .
C48 C47 C46 121.5(8) . .
C47 C48 C49 119.3(6) . .
C50 C49 C48 119.1(7) . .
C49 C50 C45 121.3(7) . .
C56 C51 C52 117.7(6) . .
C56 C51 C44 122.4(6) . .
C52 C51 C44 119.9(6) . .
C53 C52 C51 120.3(7) . .
C54 C53 C52 122.1(8) . .
C53 C54 C55 119.8(7) . .
C54 C55 C56 121.7(7) . .
C51 C56 C55 118.5(7) . .
Cl1B C57 Cl2 91.5(6) . .
Cl1A C57 Cl2 128.0(10) . .
C57 Cl2 Cl1B 33.6(4) . .
C57 Cl1B Cl2 54.9(5) . .
C30 N1 C28 120.5(8) . .
C30 N2 C29 121.0(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.362(9) .
C1 C6 1.372(10) .
C2 C3 1.351(14) .
C3 C4 1.360(14) .
C4 C5 1.393(10) .
C5 C6 1.388(10) .
C6 C7 1.504(7) .
C7 C14 1.354(9) .
C7 C8 1.518(8) .
C8 C13 1.367(10) .
C8 C9 1.370(10) .
C9 C10 1.404(10) .
C10 C11 1.422(14) .
C11 C12 1.396(14) .
C12 C13 1.360(11) .
C14 C15 1.464(9) .
C14 C21 1.512(8) .
C15 C16 1.385(9) .
C15 C20 1.396(11) .
C16 C17 1.376(11) .
C17 C18 1.361(13) .
C18 C19 1.383(16) .
C19 C20 1.393(13) .
C21 C22 1.370(10) .
C21 C26 1.392(9) .
C22 C23 1.400(9) .
C23 C24 1.328(10) .
C24 C25 1.411(9) .
C24 C27 1.493(7) .
C25 C26 1.404(8) .
C27 C28 1.357(9) .
C27 C29 1.358(10) .
C28 N1 1.361(7) .
C29 N2 1.367(7) .
C30 N1 1.326(11) .
C30 N2 1.342(10) .
C30 C31 1.476(8) .
C31 C36 1.352(10) .
C31 C32 1.447(10) .
C32 C33 1.357(10) .
C33 C34 1.397(10) .
C34 C35 1.404(10) .
C34 C37 1.468(8) .
C35 C36 1.370(9) .
C37 C44 1.348(9) .
C37 C38 1.509(8) .
C38 C39 1.362(11) .
C38 C43 1.380(10) .
C39 C40 1.418(11) .
C40 C41 1.318(17) .
C41 C42 1.410(15) .
C42 C43 1.394(10) .
C44 C45 1.488(8) .
C44 C51 1.495(9) .
C45 C46 1.379(9) .
C45 C50 1.408(9) .
C46 C47 1.400(10) .
C47 C48 1.372(15) .
C48 C49 1.406(15) .
C49 C50 1.399(9) .
C51 C56 1.396(9) .
C51 C52 1.409(9) .
C52 C53 1.371(10) .
C53 C54 1.335(13) .
C54 C55 1.339(14) .
C55 C56 1.424(12) .
C57 Cl1B 1.312(10) .
C57 Cl1A 1.46(2) .
C57 Cl2 1.940(17) .
Cl2 Cl1B 2.370(19) .
