#------------------------------------------------------------------------------
#$Date: 2020-04-04 07:24:13 +0300 (Sat, 04 Apr 2020) $
#$Revision: 250096 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/80/4038029.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_4038029
loop_
_publ_author_name
'Lu, Qing'
'Kole, Goutam Kumar'
'Friedrich, Alexandra'
'Müller-Buschbaum, Klaus'
'Liu, Zhiqiang'
'Yu, Xiaoqiang'
'Marder, Todd B.'
_publ_section_title
;
 Comparison Study of the Site-Effect on Regioisomeric Pyridyl-Pyrene
 Conjugates: Synthesis, Structures, and Photophysical Properties.
;
_journal_issue                   6
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              4256
_journal_page_last               4266
_journal_paper_doi               10.1021/acs.joc.9b03421
_journal_volume                  85
_journal_year                    2020
_chemical_formula_sum            'C26 H16 N2'
_chemical_formula_weight         356.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.933(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.2463(3)
_cell_length_b                   30.2305(9)
_cell_length_c                   9.5734(2)
_cell_measurement_reflns_used    5859
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      75.7540
_cell_measurement_theta_min      3.5890
_cell_volume                     3525.20(16)
_computing_cell_refinement
;
CrysAlisPro 1.171.39.30d (Rigaku OD,2017).
;
_computing_data_collection
;
CrysAlisPro 1.171.39.30d (Rigaku OD,2017).
;
_computing_data_reduction
;
CrysAlisPro 1.171.39.30d (Rigaku OD,2017).
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      172.99(10)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            20089
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        66.597
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         3.629
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0461P)²+1.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1166
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4483
_reflns_number_total             6157
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo9b03421_si_001.cif
_cod_data_source_block           191214B
_cod_depositor_comments
'Adding full bibliography for 4038018--4038031.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4038029
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.73862
_shelx_estimated_absorpt_t_max   1.00000
_exptl_absorpt_special_details   'about 2 hours for data collection'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
N001 N -0.09607(14) 0.75103(6) 0.52627(19) 0.0461(4) Uani 1 1 d . . . . .
N002 N -0.08820(14) 0.62312(5) 0.78052(18) 0.0429(4) Uani 1 1 d . . . . .
N003 N 0.72896(15) 0.50143(6) 0.66126(19) 0.0460(4) Uani 1 1 d . . . . .
N4 N 0.74570(15) 0.37488(6) 0.9363(2) 0.0503(5) Uani 1 1 d . . . . .
C005 C 0.23847(14) 0.45000(6) 0.79667(17) 0.0293(4) Uani 1 1 d . . . . .
C006 C 0.17029(15) 0.41234(6) 0.76896(17) 0.0307(4) Uani 1 1 d . . . . .
C007 C 0.05547(15) 0.41698(6) 0.73525(18) 0.0326(4) Uani 1 1 d . . . . .
C008 C 0.19005(15) 0.49305(6) 0.79509(17) 0.0317(4) Uani 1 1 d . . . . .
C009 C 0.35441(15) 0.44520(6) 0.82653(17) 0.0312(4) Uani 1 1 d . . . . .
C00A C 0.40058(15) 0.40062(6) 0.83359(18) 0.0333(4) Uani 1 1 d . . . . .
C00B C 0.07194(15) 0.49701(6) 0.76376(17) 0.0318(4) Uani 1 1 d . . . . .
C00C C 0.41822(15) 0.48323(6) 0.85239(19) 0.0353(4) Uani 1 1 d . . . . .
H00C H 0.4939 0.4806 0.8723 0.042 Uiso 1 1 calc R U . . .
C00D C 0.00957(15) 0.46069(6) 0.73244(18) 0.0335(4) Uani 1 1 d . . . . .
H00D H -0.0655 0.4642 0.7083 0.040 Uiso 1 1 calc R U . . .
C00E C 0.52024(15) 0.39276(6) 0.86779(19) 0.0351(4) Uani 1 1 d . . . . .
C00F C 0.21706(16) 0.36913(6) 0.77560(19) 0.0350(4) Uani 1 1 d . . . . .
C00G C 0.01841(15) 0.54112(6) 0.76847(19) 0.0330(4) Uani 1 1 d . . . . .
C00H C 0.25818(16) 0.52994(6) 0.82034(19) 0.0347(4) Uani 1 1 d . . . . .
H00H H 0.2277 0.5581 0.8180 0.042 Uiso 1 1 calc R U . . .
C00I C 0.40963(15) 0.67684(6) 0.66879(18) 0.0347(4) Uani 1 1 d . . . . .
C00J C 0.33282(16) 0.36516(6) 0.8114(2) 0.0362(4) Uani 1 1 d . . . . .
H00J H 0.3632 0.3370 0.8200 0.043 Uiso 1 1 calc R U . . .
C00K C 0.47163(16) 0.71108(6) 0.74102(19) 0.0367(4) Uani 1 1 d . . . . .
C00L C 0.45963(15) 0.63496(6) 0.64583(19) 0.0356(4) Uani 1 1 d . . . . .
C00M C 0.37033(16) 0.52478(6) 0.8487(2) 0.0381(4) Uani 1 1 d . . . . .
H00M H 0.4145 0.5496 0.8657 0.046 Uiso 1 1 calc R U . . .
C00N C 0.29619(16) 0.68345(6) 0.62250(19) 0.0360(4) Uani 1 1 d . . . . .
C00O C 0.12796(16) 0.73424(6) 0.6041(2) 0.0368(4) Uani 1 1 d . . . . .
C00P C 0.63221(16) 0.66218(7) 0.7659(2) 0.0405(5) Uani 1 1 d . . . . .
H00P H 0.7058 0.6576 0.7972 0.049 Uiso 1 1 calc R U . . .
C00Q C 0.24647(16) 0.72601(6) 0.64874(19) 0.0365(4) Uani 1 1 d . . . . .
C00R C 0.58366(16) 0.70415(7) 0.7917(2) 0.0397(5) Uani 1 1 d . . . . .
C00S C -0.03487(16) 0.56068(6) 0.6493(2) 0.0378(4) Uani 1 1 d . . . . .
H00S H -0.0361 0.5467 0.5626 0.045 Uiso 1 1 calc R U . . .
C00T C 0.42083(16) 0.75229(7) 0.7676(2) 0.0389(4) Uani 1 1 d . . . . .
C00U C 0.57480(16) 0.62867(7) 0.69721(19) 0.0375(4) Uani 1 1 d . . . . .
C00V C -0.00894(16) 0.37916(7) 0.7088(2) 0.0386(4) Uani 1 1 d . . . . .
H00V H -0.0844 0.3821 0.6869 0.046 Uiso 1 1 calc R U . . .
C00W C 0.03737(17) 0.33751(7) 0.7147(2) 0.0425(5) Uani 1 1 d . . . . .
H00W H -0.0068 0.3128 0.6961 0.051 Uiso 1 1 calc R U . . .
C00X C 0.39515(17) 0.60139(7) 0.5807(2) 0.0411(5) Uani 1 1 d . . . . .
H00X H 0.4263 0.5738 0.5678 0.049 Uiso 1 1 calc R U . . .
C00Y C 0.30772(16) 0.75838(6) 0.7171(2) 0.0385(4) Uani 1 1 d . . . . .
H00Y H 0.2749 0.7855 0.7317 0.046 Uiso 1 1 calc R U . . .
C00Z C 0.67499(16) 0.56249(7) 0.7996(2) 0.0399(5) Uani 1 1 d . . . . .
H00Z H 0.6736 0.5748 0.8884 0.048 Uiso 1 1 calc R U . . .
C010 C 0.14894(17) 0.33245(7) 0.7480(2) 0.0416(5) Uani 1 1 d . . . . .
H010 H 0.1792 0.3042 0.7521 0.050 Uiso 1 1 calc R U . . .
C011 C 0.23723(17) 0.64885(7) 0.5541(2) 0.0425(5) Uani 1 1 d . . . . .
H011 H 0.1639 0.6531 0.5208 0.051 Uiso 1 1 calc R U . . .
C012 C 0.60100(16) 0.41363(7) 0.7997(2) 0.0401(4) Uani 1 1 d . . . . .
H012 H 0.5817 0.4342 0.7291 0.048 Uiso 1 1 calc R U . . .
C013 C -0.08602(17) 0.60091(7) 0.6604(2) 0.0418(5) Uani 1 1 d . . . . .
H013 H -0.1213 0.6134 0.5791 0.050 Uiso 1 1 calc R U . . .
C014 C 0.62830(15) 0.58489(7) 0.6820(2) 0.0383(4) Uani 1 1 d . . . . .
C015 C 0.48153(18) 0.78454(7) 0.8450(2) 0.0444(5) Uani 1 1 d . . . . .
H015 H 0.4489 0.8115 0.8624 0.053 Uiso 1 1 calc R U . . .
C016 C 0.55728(17) 0.36229(7) 0.9710(2) 0.0416(5) Uani 1 1 d . . . . .
H016 H 0.5072 0.3472 1.0203 0.050 Uiso 1 1 calc R U . . .
C017 C 0.01722(18) 0.56414(7) 0.8934(2) 0.0430(5) Uani 1 1 d . . . . .
H017 H 0.0527 0.5527 0.9761 0.052 Uiso 1 1 calc R U . . .
C018 C 0.72356(17) 0.52179(7) 0.7846(2) 0.0427(5) Uani 1 1 d . . . . .
H018 H 0.7545 0.5076 0.8654 0.051 Uiso 1 1 calc R U . . .
C019 C 0.28572(17) 0.60828(7) 0.5350(2) 0.0453(5) Uani 1 1 d . . . . .
H019 H 0.2444 0.5855 0.4910 0.054 Uiso 1 1 calc R U . . .
C01A C 0.64093(18) 0.73741(7) 0.8694(2) 0.0466(5) Uani 1 1 d . . . . .
H01A H 0.7140 0.7330 0.9035 0.056 Uiso 1 1 calc R U . . .
C01B C 0.04583(17) 0.70769(7) 0.6502(2) 0.0416(5) Uani 1 1 d . . . . .
H01B H 0.0641 0.6835 0.7079 0.050 Uiso 1 1 calc R U . . .
C01C C 0.63519(17) 0.56435(7) 0.5533(2) 0.0430(5) Uani 1 1 d . . . . .
H01C H 0.6062 0.5781 0.4707 0.052 Uiso 1 1 calc R U . . .
C01D C -0.03675(18) 0.60410(7) 0.8946(2) 0.0452(5) Uani 1 1 d . . . . .
H01D H -0.0373 0.6187 0.9800 0.054 Uiso 1 1 calc R U . . .
C01E C 0.09358(17) 0.76948(7) 0.5189(2) 0.0438(5) Uani 1 1 d . . . . .
H01E H 0.1447 0.7885 0.4856 0.053 Uiso 1 1 calc R U . . .
C01F C -0.06321(17) 0.71764(7) 0.6091(2) 0.0453(5) Uani 1 1 d . . . . .
H01F H -0.1166 0.6997 0.6420 0.054 Uiso 1 1 calc R U . . .
C01G C 0.68528(18) 0.52345(7) 0.5482(2) 0.0454(5) Uani 1 1 d . . . . .
H01G H 0.6887 0.5105 0.4607 0.054 Uiso 1 1 calc R U . . .
C01H C 0.70994(17) 0.40368(7) 0.8376(2) 0.0469(5) Uani 1 1 d . . . . .
H01H H 0.7621 0.4182 0.7904 0.056 Uiso 1 1 calc R U . . .
C01I C 0.66809(18) 0.35445(8) 1.0002(2) 0.0489(5) Uani 1 1 d . . . . .
H01I H 0.6902 0.3336 1.0687 0.059 Uiso 1 1 calc R U . . .
C01J C 0.58980(18) 0.77704(7) 0.8963(2) 0.0491(5) Uani 1 1 d . . . . .
H01J H 0.6286 0.7988 0.9494 0.059 Uiso 1 1 calc R U . . .
C01K C -0.01819(18) 0.77632(7) 0.4835(2) 0.0466(5) Uani 1 1 d . . . . .
H01K H -0.0394 0.8002 0.4259 0.056 Uiso 1 1 calc R U . . .
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'
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
C01K N001 C01F 116.37(18) . . ?
C01D N002 C013 116.04(17) . . ?
C01G N003 C018 115.69(18) . . ?
C01H N4 C01I 115.63(19) . . ?
C006 C005 C009 120.63(16) . . ?
C006 C005 C008 119.50(17) . . ?
C009 C005 C008 119.87(16) . . ?
C007 C006 C005 120.91(17) . . ?
C007 C006 C00F 119.06(17) . . ?
C005 C006 C00F 120.04(17) . . ?
C00V C007 C006 119.26(17) . . ?
C00V C007 C00D 122.51(17) . . ?
C006 C007 C00D 118.22(17) . . ?
C00H C008 C005 118.99(17) . . ?
C00H C008 C00B 122.26(17) . . ?
C005 C008 C00B 118.73(16) . . ?
C00C C009 C005 118.57(16) . . ?
C00C C009 C00A 122.97(17) . . ?
C005 C009 C00A 118.42(16) . . ?
C00J C00A C009 119.57(17) . . ?
C00J C00A C00E 118.70(17) . . ?
C009 C00A C00E 121.71(16) . . ?
C00D C00B C008 120.42(17) . . ?
C00D C00B C00G 119.56(17) . . ?
C008 C00B C00G 120.02(16) . . ?
C00M C00C C009 120.93(18) . . ?
C00M C00C H00C 119.5 . . ?
C009 C00C H00C 119.5 . . ?
C00B C00D C007 122.14(17) . . ?
C00B C00D H00D 118.9 . . ?
C007 C00D H00D 118.9 . . ?
C012 C00E C016 115.95(18) . . ?
C012 C00E C00A 123.82(17) . . ?
C016 C00E C00A 120.22(17) . . ?
C010 C00F C006 119.34(18) . . ?
C010 C00F C00J 122.50(18) . . ?
C006 C00F C00J 118.16(17) . . ?
C017 C00G C00S 116.75(18) . . ?
C017 C00G C00B 121.35(16) . . ?
C00S C00G C00B 121.89(16) . . ?
C00M C00H C008 120.48(17) . . ?
C00M C00H H00H 119.8 . . ?
C008 C00H H00H 119.8 . . ?
C00K C00I C00N 120.20(18) . . ?
C00K C00I C00L 120.21(17) . . ?
C00N C00I C00L 119.56(17) . . ?
C00A C00J C00F 123.09(18) . . ?
C00A C00J H00J 118.5 . . ?
C00F C00J H00J 118.5 . . ?
C00I C00K C00R 120.44(18) . . ?
C00I C00K C00T 120.13(17) . . ?
C00R C00K C00T 119.39(18) . . ?
C00X C00L C00I 118.74(17) . . ?
C00X C00L C00U 122.70(18) . . ?
C00I C00L C00U 118.51(17) . . ?
C00H C00M C00C 121.15(18) . . ?
C00H C00M H00M 119.4 . . ?
C00C C00M H00M 119.4 . . ?
C011 C00N C00I 118.71(18) . . ?
C011 C00N C00Q 122.55(17) . . ?
C00I C00N C00Q 118.74(17) . . ?
C01E C00O C01B 116.44(19) . . ?
C01E C00O C00Q 121.76(18) . . ?
C01B C00O C00Q 121.76(17) . . ?
C00U C00P C00R 122.59(18) . . ?
C00U C00P H00P 118.7 . . ?
C00R C00P H00P 118.7 . . ?
C00Y C00Q C00N 119.97(18) . . ?
C00Y C00Q C00O 119.36(17) . . ?
C00N C00Q C00O 120.66(16) . . ?
C01A C00R C00K 119.29(19) . . ?
C01A C00R C00P 122.35(19) . . ?
C00K C00R C00P 118.31(18) . . ?
C013 C00S C00G 119.48(18) . . ?
C013 C00S H00S 120.3 . . ?
C00G C00S H00S 120.3 . . ?
C015 C00T C00K 119.17(19) . . ?
C015 C00T C00Y 122.31(19) . . ?
C00K C00T C00Y 118.49(17) . . ?
C00P C00U C00L 119.93(18) . . ?
C00P C00U C014 119.80(18) . . ?
C00L C00U C014 120.18(17) . . ?
C00W C00V C007 121.16(18) . . ?
C00W C00V H00V 119.4 . . ?
C007 C00V H00V 119.4 . . ?
C010 C00W C00V 120.26(19) . . ?
C010 C00W H00W 119.9 . . ?
C00V C00W H00W 119.9 . . ?
C019 C00X C00L 121.22(19) . . ?
C019 C00X H00X 119.4 . . ?
C00L C00X H00X 119.4 . . ?
C00Q C00Y C00T 122.45(18) . . ?
C00Q C00Y H00Y 118.8 . . ?
C00T C00Y H00Y 118.8 . . ?
C018 C00Z C014 119.84(19) . . ?
C018 C00Z H00Z 120.1 . . ?
C014 C00Z H00Z 120.1 . . ?
C00W C010 C00F 120.93(19) . . ?
C00W C010 H010 119.5 . . ?
C00F C010 H010 119.5 . . ?
C019 C011 C00N 121.24(19) . . ?
C019 C011 H011 119.4 . . ?
C00N C011 H011 119.4 . . ?
C01H C012 C00E 119.57(19) . . ?
C01H C012 H012 120.2 . . ?
C00E C012 H012 120.2 . . ?
N002 C013 C00S 124.12(18) . . ?
N002 C013 H013 117.9 . . ?
C00S C013 H013 117.9 . . ?
C00Z C014 C01C 116.37(19) . . ?
C00Z C014 C00U 120.24(17) . . ?
C01C C014 C00U 123.39(17) . . ?
C01J C015 C00T 120.9(2) . . ?
C01J C015 H015 119.5 . . ?
C00T C015 H015 119.5 . . ?
C01I C016 C00E 120.0(2) . . ?
C01I C016 H016 120.0 . . ?
C00E C016 H016 120.0 . . ?
C01D C017 C00G 119.70(19) . . ?
C01D C017 H017 120.2 . . ?
C00G C017 H017 120.2 . . ?
N003 C018 C00Z 124.20(18) . . ?
N003 C018 H018 117.9 . . ?
C00Z C018 H018 117.9 . . ?
C00X C019 C011 120.48(19) . . ?
C00X C019 H019 119.8 . . ?
C011 C019 H019 119.8 . . ?
C01J C01A C00R 120.6(2) . . ?
C01J C01A H01A 119.7 . . ?
C00R C01A H01A 119.7 . . ?
C01F C01B C00O 119.43(19) . . ?
C01F C01B H01B 120.3 . . ?
C00O C01B H01B 120.3 . . ?
C01G C01C C014 119.84(19) . . ?
C01G C01C H01C 120.1 . . ?
C014 C01C H01C 120.1 . . ?
N002 C01D C017 123.92(19) . . ?
N002 C01D H01D 118.0 . . ?
C017 C01D H01D 118.0 . . ?
C00O C01E C01K 119.4(2) . . ?
C00O C01E H01E 120.3 . . ?
C01K C01E H01E 120.3 . . ?
N001 C01F C01B 124.1(2) . . ?
N001 C01F H01F 117.9 . . ?
C01B C01F H01F 117.9 . . ?
N003 C01G C01C 124.04(19) . . ?
N003 C01G H01G 118.0 . . ?
C01C C01G H01G 118.0 . . ?
N4 C01H C012 124.7(2) . . ?
N4 C01H H01H 117.6 . . ?
C012 C01H H01H 117.6 . . ?
N4 C01I C016 124.1(2) . . ?
N4 C01I H01I 117.9 . . ?
C016 C01I H01I 117.9 . . ?
C015 C01J C01A 120.60(19) . . ?
C015 C01J H01J 119.7 . . ?
C01A C01J H01J 119.7 . . ?
N001 C01K C01E 124.2(2) . . ?
N001 C01K H01K 117.9 . . ?
C01E C01K H01K 117.9 . . ?
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
N001 C01K 1.320(3) . ?
N001 C01F 1.321(3) . ?
N002 C01D 1.333(3) . ?
N002 C013 1.334(3) . ?
N003 C01G 1.335(3) . ?
N003 C018 1.340(3) . ?
N4 C01H 1.326(3) . ?
N4 C01I 1.334(3) . ?
C005 C006 1.420(3) . ?
C005 C009 1.427(3) . ?
C005 C008 1.429(2) . ?
C006 C007 1.417(3) . ?
C006 C00F 1.425(3) . ?
C007 C00V 1.397(3) . ?
C007 C00D 1.435(3) . ?
C008 C00H 1.399(3) . ?
C008 C00B 1.451(3) . ?
C009 C00C 1.398(3) . ?
C009 C00A 1.460(3) . ?
C00A C00J 1.359(3) . ?
C00A C00E 1.487(3) . ?
C00B C00D 1.353(3) . ?
C00B C00G 1.489(3) . ?
C00C C00M 1.385(3) . ?
C00C H00C 0.9300 . ?
C00D H00D 0.9300 . ?
C00E C012 1.391(3) . ?
C00E C016 1.392(3) . ?
C00F C010 1.396(3) . ?
C00F C00J 1.429(3) . ?
C00G C017 1.385(3) . ?
C00G C00S 1.387(3) . ?
C00H C00M 1.381(3) . ?
C00H H00H 0.9300 . ?
C00I C00K 1.421(3) . ?
C00I C00N 1.428(3) . ?
C00I C00L 1.433(3) . ?
C00J H00J 0.9300 . ?
C00K C00R 1.423(3) . ?
C00K C00T 1.427(3) . ?
C00L C00X 1.393(3) . ?
C00L C00U 1.457(3) . ?
C00M H00M 0.9300 . ?
C00N C011 1.395(3) . ?
C00N C00Q 1.456(3) . ?
C00O C01E 1.381(3) . ?
C00O C01B 1.393(3) . ?
C00O C00Q 1.491(3) . ?
C00P C00U 1.363(3) . ?
C00P C00R 1.433(3) . ?
C00P H00P 0.9300 . ?
C00Q C00Y 1.359(3) . ?
C00R C01A 1.396(3) . ?
C00S C013 1.377(3) . ?
C00S H00S 0.9300 . ?
C00T C015 1.392(3) . ?
C00T C00Y 1.431(3) . ?
C00U C014 1.491(3) . ?
C00V C00W 1.380(3) . ?
C00V H00V 0.9300 . ?
C00W C010 1.379(3) . ?
C00W H00W 0.9300 . ?
C00X C019 1.382(3) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Z C018 1.380(3) . ?
C00Z C014 1.385(3) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C011 C019 1.383(3) . ?
C011 H011 0.9300 . ?
C012 C01H 1.379(3) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C014 C01C 1.391(3) . ?
C015 C01J 1.384(3) . ?
C015 H015 0.9300 . ?
C016 C01I 1.377(3) . ?
C016 H016 0.9300 . ?
C017 C01D 1.378(3) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C01A C01J 1.388(3) . ?
C01A H01A 0.9300 . ?
C01B C01F 1.386(3) . ?
C01B H01B 0.9300 . ?
C01C C01G 1.383(3) . ?
C01C H01C 0.9300 . ?
C01D H01D 0.9300 . ?
C01E C01K 1.391(3) . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9300 . ?
C01H H01H 0.9300 . ?
C01I H01I 0.9300 . ?
C01J H01J 0.9300 . ?
C01K H01K 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C009 C005 C006 C007 -178.16(15) . . . . ?
C008 C005 C006 C007 2.1(2) . . . . ?
C009 C005 C006 C00F 2.2(2) . . . . ?
C008 C005 C006 C00F -177.56(16) . . . . ?
C005 C006 C007 C00V -179.91(16) . . . . ?
C00F C006 C007 C00V -0.2(2) . . . . ?
C005 C006 C007 C00D -1.2(2) . . . . ?
C00F C006 C007 C00D 178.50(16) . . . . ?
C006 C005 C008 C00H -179.00(16) . . . . ?
C009 C005 C008 C00H 1.3(2) . . . . ?
C006 C005 C008 C00B -0.5(2) . . . . ?
C009 C005 C008 C00B 179.72(15) . . . . ?
C006 C005 C009 C00C 179.66(16) . . . . ?
C008 C005 C009 C00C -0.6(2) . . . . ?
C006 C005 C009 C00A -2.5(2) . . . . ?
C008 C005 C009 C00A 177.25(15) . . . . ?
C00C C009 C00A C00J 177.94(17) . . . . ?
C005 C009 C00A C00J 0.2(2) . . . . ?
C00C C009 C00A C00E -0.6(3) . . . . ?
C005 C009 C00A C00E -178.41(16) . . . . ?
C00H C008 C00B C00D 176.39(16) . . . . ?
C005 C008 C00B C00D -2.0(2) . . . . ?
C00H C008 C00B C00G -4.7(3) . . . . ?
C005 C008 C00B C00G 176.88(15) . . . . ?
C005 C009 C00C C00M -0.2(3) . . . . ?
C00A C009 C00C C00M -177.99(17) . . . . ?
C008 C00B C00D C007 3.1(3) . . . . ?
C00G C00B C00D C007 -175.84(16) . . . . ?
C00V C007 C00D C00B 177.24(17) . . . . ?
C006 C007 C00D C00B -1.5(3) . . . . ?
C00J C00A C00E C012 130.1(2) . . . . ?
C009 C00A C00E C012 -51.3(3) . . . . ?
C00J C00A C00E C016 -48.3(3) . . . . ?
C009 C00A C00E C016 130.25(19) . . . . ?
C007 C006 C00F C010 0.4(3) . . . . ?
C005 C006 C00F C010 -179.96(17) . . . . ?
C007 C006 C00F C00J -179.26(16) . . . . ?
C005 C006 C00F C00J 0.4(2) . . . . ?
C00D C00B C00G C017 112.7(2) . . . . ?
C008 C00B C00G C017 -66.2(2) . . . . ?
C00D C00B C00G C00S -65.7(2) . . . . ?
C008 C00B C00G C00S 115.4(2) . . . . ?
C005 C008 C00H C00M -1.1(3) . . . . ?
C00B C008 C00H C00M -179.49(16) . . . . ?
C009 C00A C00J C00F 2.5(3) . . . . ?
C00E C00A C00J C00F -178.87(17) . . . . ?
C010 C00F C00J C00A 177.56(18) . . . . ?
C006 C00F C00J C00A -2.8(3) . . . . ?
C00N C00I C00K C00R 177.79(17) . . . . ?
C00L C00I C00K C00R -0.2(3) . . . . ?
C00N C00I C00K C00T 0.0(3) . . . . ?
C00L C00I C00K C00T -178.08(17) . . . . ?
C00K C00I C00L C00X 176.90(17) . . . . ?
C00N C00I C00L C00X -1.1(3) . . . . ?
C00K C00I C00L C00U -0.4(3) . . . . ?
C00N C00I C00L C00U -178.46(16) . . . . ?
C008 C00H C00M C00C 0.3(3) . . . . ?
C009 C00C C00M C00H 0.4(3) . . . . ?
C00K C00I C00N C011 -178.85(18) . . . . ?
C00L C00I C00N C011 -0.8(3) . . . . ?
C00K C00I C00N C00Q 1.0(3) . . . . ?
C00L C00I C00N C00Q 179.07(17) . . . . ?
C011 C00N C00Q C00Y 179.34(19) . . . . ?
C00I C00N C00Q C00Y -0.5(3) . . . . ?
C011 C00N C00Q C00O 0.7(3) . . . . ?
C00I C00N C00Q C00O -179.15(16) . . . . ?
C01E C00O C00Q C00Y 56.4(3) . . . . ?
C01B C00O C00Q C00Y -121.3(2) . . . . ?
C01E C00O C00Q C00N -124.9(2) . . . . ?
C01B C00O C00Q C00N 57.3(3) . . . . ?
C00I C00K C00R C01A -176.30(18) . . . . ?
C00T C00K C00R C01A 1.6(3) . . . . ?
C00I C00K C00R C00P 1.0(3) . . . . ?
C00T C00K C00R C00P 178.87(17) . . . . ?
C00U C00P C00R C01A 176.05(19) . . . . ?
C00U C00P C00R C00K -1.2(3) . . . . ?
C017 C00G C00S C013 -0.5(3) . . . . ?
C00B C00G C00S C013 177.95(18) . . . . ?
C00I C00K C00T C015 176.64(18) . . . . ?
C00R C00K C00T C015 -1.2(3) . . . . ?
C00I C00K C00T C00Y -1.4(3) . . . . ?
C00R C00K C00T C00Y -179.26(17) . . . . ?
C00R C00P C00U C00L 0.5(3) . . . . ?
C00R C00P C00U C014 -176.04(17) . . . . ?
C00X C00L C00U C00P -176.92(19) . . . . ?
C00I C00L C00U C00P 0.3(3) . . . . ?
C00X C00L C00U C014 -0.4(3) . . . . ?
C00I C00L C00U C014 176.83(17) . . . . ?
C006 C007 C00V C00W -0.2(3) . . . . ?
C00D C007 C00V C00W -178.86(18) . . . . ?
C007 C00V C00W C010 0.5(3) . . . . ?
C00I C00L C00X C019 1.9(3) . . . . ?
C00U C00L C00X C019 179.06(19) . . . . ?
C00N C00Q C00Y C00T -1.0(3) . . . . ?
C00O C00Q C00Y C00T 177.66(17) . . . . ?
C015 C00T C00Y C00Q -176.03(19) . . . . ?
C00K C00T C00Y C00Q 1.9(3) . . . . ?
C00V C00W C010 C00F -0.3(3) . . . . ?
C006 C00F C010 C00W -0.1(3) . . . . ?
C00J C00F C010 C00W 179.53(18) . . . . ?
C00I C00N C011 C019 2.1(3) . . . . ?
C00Q C00N C011 C019 -177.74(19) . . . . ?
C016 C00E C012 C01H -0.5(3) . . . . ?
C00A C00E C012 C01H -179.07(18) . . . . ?
C01D N002 C013 C00S 0.0(3) . . . . ?
C00G C00S C013 N002 0.0(3) . . . . ?
C018 C00Z C014 C01C -0.8(3) . . . . ?
C018 C00Z C014 C00U 179.46(19) . . . . ?
C00P C00U C014 C00Z 55.2(3) . . . . ?
C00L C00U C014 C00Z -121.4(2) . . . . ?
C00P C00U C014 C01C -124.5(2) . . . . ?
C00L C00U C014 C01C 58.9(3) . . . . ?
C00K C00T C015 C01J -0.2(3) . . . . ?
C00Y C00T C015 C01J 177.79(19) . . . . ?
C012 C00E C016 C01I 0.0(3) . . . . ?
C00A C00E C016 C01I 178.61(19) . . . . ?
C00S C00G C017 C01D 0.9(3) . . . . ?
C00B C00G C017 C01D -177.53(19) . . . . ?
C01G N003 C018 C00Z 1.2(3) . . . . ?
C014 C00Z C018 N003 -0.3(3) . . . . ?
C00L C00X C019 C011 -0.6(3) . . . . ?
C00N C011 C019 C00X -1.5(3) . . . . ?
C00K C00R C01A C01J -0.5(3) . . . . ?
C00P C00R C01A C01J -177.7(2) . . . . ?
C01E C00O C01B C01F 0.1(3) . . . . ?
C00Q C00O C01B C01F 177.94(18) . . . . ?
C00Z C014 C01C C01G 0.9(3) . . . . ?
C00U C014 C01C C01G -179.35(19) . . . . ?
C013 N002 C01D C017 0.5(3) . . . . ?
C00G C017 C01D N002 -1.0(3) . . . . ?
C01B C00O C01E C01K -0.5(3) . . . . ?
C00Q C00O C01E C01K -178.31(19) . . . . ?
C01K N001 C01F C01B -1.1(3) . . . . ?
C00O C01B C01F N001 0.7(3) . . . . ?
C018 N003 C01G C01C -1.1(3) . . . . ?
C014 C01C C01G N003 0.0(3) . . . . ?
C01I N4 C01H C012 0.7(3) . . . . ?
C00E C012 C01H N4 0.2(3) . . . . ?
C01H N4 C01I C016 -1.2(3) . . . . ?
C00E C016 C01I N4 0.9(3) . . . . ?
C00T C015 C01J C01A 1.2(3) . . . . ?
C00R C01A C01J C015 -0.9(3) . . . . ?
C01F N001 C01K C01E 0.7(3) . . . . ?
C00O C01E C01K N001 0.1(3) . . . . ?
