#------------------------------------------------------------------------------
#$Date: 2021-12-07 05:41:50 +0200 (Tue, 07 Dec 2021) $
#$Revision: 271200 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061043.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_7061043
loop_
_publ_author_name
'Guo, Shengmei'
'Zhang, Gaobin'
'Chen, Fangjie'
'Ni, Yingyong'
'Huang, Jianyan'
'Kong, Lin'
'Yang, Jiaxiang'
_publ_section_title
;
 Multi-stimuli responsive properties and structure--property studies of
 tetraphenylethylene functionalized arylimidazole derivatives
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21327
_journal_page_last               21333
_journal_paper_doi               10.1039/D1NJ04428A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C55 H38 N4'
_chemical_formula_sum            'C55 H38 N4'
_chemical_formula_weight         754.89
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-10-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-01 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.510(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.8295(13)
_cell_length_b                   9.8166(3)
_cell_length_c                   19.5245(6)
_cell_measurement_reflns_used    6026
_cell_measurement_temperature    192.99
_cell_measurement_theta_max      47.166
_cell_measurement_theta_min      2.705
_cell_volume                     8171.0(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      192.99
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.1045
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35804
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.433
_diffrn_source_current           2.86
_diffrn_source_power             0.1993134
_diffrn_source_voltage           69.69
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7505
_exptl_absorpt_correction_T_min  0.6456
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1120 before and 0.0614 after correction.
The Ratio of minimum to maximum transmission is 0.8602.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       block
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1098
_refine_ls_number_reflns         13930
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1652
_refine_ls_R_factor_gt           0.0705
_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)+(0.1195P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.2333
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6196
_reflns_number_total             13930
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj04428a2.cif
_cod_data_source_block           g
_cod_depositor_comments
'Adding full bibliography for 7061043--7061044.cif.'
_cod_database_code               7061043
_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_max   0.984
_shelx_estimated_absorpt_t_min   0.982
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C16-C21
 1.38 with sigma of 0.001
 C109-C108
 with sigma of 0.02
 C112-C107
 with sigma of 0.02
 C108-C107
 with sigma of 0.02
 C110-C109
 with sigma of 0.02
 C111-C110
 with sigma of 0.02
 C112-C111
 with sigma of 0.02
3. Rigid bond restraints
 C19, N8
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 C16, C21
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C98
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.005
 N7, C96
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C7, C94
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C94) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C97)
\\sim Ueq, Uanis(C98) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.01
Uanis(C96) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C94)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
5. Rigid body (RIGU) restrains
 C108, C111, C112, C109
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C107, C108, C109, C110, C111, C112
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C107
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C94, N7, C96, C97, C98
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C18)=Sof(H18)=Sof(C1A)=Sof(H1A)=Sof(C1B)=Sof(H1B)=Sof(C1C)=Sof(H1C)=
 Sof(C1D)=Sof(H1D)=1-FVAR(1)
 Sof(C108)=Sof(H108)=Sof(C109)=Sof(H109)=Sof(C110)=Sof(H110)=Sof(C111)=
 Sof(H111)=Sof(C112)=Sof(H112)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C26(H26), C27(H27), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36),
 C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48),
  C49(H49), C50(H50), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56),
 C57(H57), C58(H58), C59(H59), C61(H61), C62(H62), C66(H66), C67(H67), C68(H68),
  C69(H69), C70(H70), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76),
 C78(H78), C79(H79), C81(H81), C82(H82), C83(H83), C87(H87), C88(H88), C90(H90),
  C91(H91), C94(H94), C96(H96), C97(H97), C98(H98), C101(H101), C102(H102),
 C103(H103), C104(H104), C105(H105), C108(H108), C109(H109), C110(H110),
 C111(H111), C112(H112)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
N1 N 0.71948(8) 0.6555(4) 0.3806(2) 0.0608(10) Uani 1 1 d . . . . .
N2 N 0.74961(8) 0.6175(4) 0.2960(2) 0.0543(10) Uani 1 1 d . . . . .
N3 N 0.87035(10) 0.6318(5) 0.0638(3) 0.0954(17) Uani 1 1 d . . . . .
C1 C 0.61943(10) 0.7870(5) 0.2611(3) 0.0676(14) Uani 1 1 d . . . . .
H1 H 0.6074 0.8146 0.2201 0.081 Uiso 1 1 calc R U . . .
C2 C 0.60626(10) 0.7896(5) 0.3221(3) 0.0628(13) Uani 1 1 d . . . . .
H2 H 0.5854 0.8221 0.3236 0.075 Uiso 1 1 calc R U . . .
C3 C 0.62283(11) 0.7460(5) 0.3800(3) 0.0667(14) Uani 1 1 d . . . . .
H3 H 0.6134 0.7460 0.4221 0.080 Uiso 1 1 calc R U . . .
C4 C 0.65425(11) 0.7000(5) 0.3789(3) 0.0615(13) Uani 1 1 d . . . . .
H4 H 0.6657 0.6692 0.4201 0.074 Uiso 1 1 calc R U . . .
C5 C 0.66799(9) 0.7003(4) 0.3181(2) 0.0507(11) Uani 1 1 d . . . . .
C6 C 0.65022(10) 0.7447(5) 0.2583(3) 0.0646(13) Uani 1 1 d . . . . .
H6 H 0.6592 0.7459 0.2158 0.078 Uiso 1 1 calc R U . . .
C95 C 0.70097(9) 0.6611(4) 0.3178(2) 0.0493(11) Uani 1 1 d . . . . .
C8 C 0.71963(9) 0.6372(4) 0.2653(2) 0.0517(11) Uani 1 1 d . . . . .
C9 C 0.71115(9) 0.6221(5) 0.1902(2) 0.0517(11) Uani 1 1 d . . . . .
C10 C 0.69311(12) 0.5129(6) 0.1661(3) 0.0751(15) Uani 1 1 d . . . . .
H10 H 0.6872 0.4454 0.1972 0.090 Uiso 1 1 calc R U . . .
C11 C 0.68357(14) 0.5012(7) 0.0959(3) 0.0927(18) Uani 1 1 d . . . . .
H11 H 0.6711 0.4255 0.0797 0.111 Uiso 1 1 calc R U . . .
C12 C 0.69177(15) 0.5965(8) 0.0501(3) 0.098(2) Uani 1 1 d . . . . .
H12 H 0.6851 0.5875 0.0025 0.117 Uiso 1 1 calc R U . . .
C13 C 0.70971(15) 0.7053(8) 0.0734(3) 0.106(2) Uani 1 1 d . . . . .
H13 H 0.7156 0.7720 0.0418 0.127 Uiso 1 1 calc R U . . .
C14 C 0.71940(12) 0.7186(6) 0.1430(3) 0.0840(17) Uani 1 1 d . . . . .
H14 H 0.7318 0.7947 0.1586 0.101 Uiso 1 1 calc R U . . .
C15 C 0.74829(9) 0.6300(5) 0.3666(2) 0.0508(11) Uani 1 1 d . . . . .
C16 C 0.77406(8) 0.6173(5) 0.4198(3) 0.0676(14) Uani 1 1 d D U . . .
C17 C 0.76910(12) 0.5798(6) 0.4862(3) 0.0743(15) Uani 1 1 d . . . . .
H17 H 0.7486 0.5543 0.4962 0.089 Uiso 1 1 calc R U . . .
N8 N 0.79371(13) 0.5789(6) 0.5389(3) 0.1150(19) Uani 1 1 d . U . . .
C19 C 0.82348(13) 0.6102(6) 0.5207(3) 0.0849(17) Uani 1 1 d . U . . .
H19 H 0.8411 0.6076 0.5541 0.102 Uiso 1 1 calc R U . . .
C20 C 0.82708(12) 0.6451(6) 0.4531(3) 0.0882(18) Uani 1 1 d . . . . .
H20 H 0.8475 0.6680 0.4420 0.106 Uiso 1 1 calc R U . . .
C21 C 0.80368(8) 0.6488(5) 0.4026(2) 0.0621(13) Uani 1 1 d D U . . .
H21 H 0.8073 0.6721 0.3568 0.075 Uiso 1 1 calc R U . . .
C22 C 0.77653(9) 0.5813(5) 0.2606(2) 0.0497(11) Uani 1 1 d . . . . .
C23 C 0.79222(10) 0.6792(5) 0.2278(3) 0.0619(13) Uani 1 1 d . . . . .
H23 H 0.7850 0.7708 0.2271 0.074 Uiso 1 1 calc R U . . .
C24 C 0.81854(10) 0.6451(5) 0.1957(2) 0.0570(12) Uani 1 1 d . . . . .
H24 H 0.8292 0.7134 0.1726 0.068 Uiso 1 1 calc R U . . .
C25 C 0.82942(9) 0.5123(4) 0.1968(2) 0.0485(11) Uani 1 1 d . . . . .
C26 C 0.81273(10) 0.4134(5) 0.2295(3) 0.0610(13) Uani 1 1 d . . . . .
H26 H 0.8197 0.3215 0.2304 0.073 Uiso 1 1 calc R U . . .
C27 C 0.78641(10) 0.4475(5) 0.2602(3) 0.0588(13) Uani 1 1 d . . . . .
H27 H 0.7749 0.3789 0.2812 0.071 Uiso 1 1 calc R U . . .
C28 C 0.85855(9) 0.4770(4) 0.1654(2) 0.0503(11) Uani 1 1 d . . . . .
C29 C 0.86540(10) 0.5626(5) 0.1087(3) 0.0645(14) Uani 1 1 d . . . . .
C30 C 0.87772(9) 0.3753(4) 0.1887(2) 0.0513(11) Uani 1 1 d . . . . .
H30 H 0.8705 0.3250 0.2256 0.062 Uiso 1 1 calc R U . . .
C31 C 0.90769(9) 0.3283(4) 0.1673(2) 0.0461(10) Uani 1 1 d . . . . .
C32 C 0.92065(10) 0.3693(5) 0.1080(2) 0.0537(12) Uani 1 1 d . . . . .
H32 H 0.9093 0.4292 0.0766 0.064 Uiso 1 1 calc R U . . .
C33 C 0.95002(9) 0.3234(4) 0.0944(2) 0.0520(11) Uani 1 1 d . . . . .
H33 H 0.9588 0.3558 0.0546 0.062 Uiso 1 1 calc R U . . .
C34 C 0.96677(9) 0.2322(4) 0.1370(2) 0.0456(10) Uani 1 1 d . . . . .
C35 C 0.95377(9) 0.1891(4) 0.1958(2) 0.0476(11) Uani 1 1 d . . . . .
H35 H 0.9648 0.1260 0.2261 0.057 Uiso 1 1 calc R U . . .
C36 C 0.92481(9) 0.2374(4) 0.2106(2) 0.0474(11) Uani 1 1 d . . . . .
H36 H 0.9164 0.2077 0.2514 0.057 Uiso 1 1 calc R U . . .
C37 C 0.99902(9) 0.1881(4) 0.1214(2) 0.0452(10) Uani 1 1 d . . . . .
C38 C 1.00817(9) 0.0562(4) 0.1251(2) 0.0466(10) Uani 1 1 d . . . . .
C39 C 1.04184(10) 0.0156(4) 0.1216(2) 0.0484(11) Uani 1 1 d . . . . .
C40 C 1.06599(10) 0.0785(5) 0.1618(2) 0.0548(12) Uani 1 1 d . . . . .
H40 H 1.0613 0.1481 0.1930 0.066 Uiso 1 1 calc R U . . .
C41 C 1.09697(11) 0.0417(5) 0.1574(3) 0.0659(14) Uani 1 1 d . . . . .
H41 H 1.1133 0.0857 0.1854 0.079 Uiso 1 1 calc R U . . .
C42 C 1.10405(12) -0.0584(6) 0.1124(3) 0.0764(16) Uani 1 1 d . . . . .
H42 H 1.1253 -0.0821 0.1085 0.092 Uiso 1 1 calc R U . . .
C43 C 1.08041(12) -0.1244(5) 0.0728(3) 0.0680(14) Uani 1 1 d . . . . .
H43 H 1.0853 -0.1950 0.0423 0.082 Uiso 1 1 calc R U . . .
C44 C 1.04941(10) -0.0880(4) 0.0774(2) 0.0553(12) Uani 1 1 d . . . . .
H44 H 1.0332 -0.1342 0.0501 0.066 Uiso 1 1 calc R U . . .
C45 C 0.98604(10) -0.0584(4) 0.1342(2) 0.0469(10) Uani 1 1 d . . . . .
C46 C 0.99438(10) -0.1618(4) 0.1800(2) 0.0536(12) Uani 1 1 d . . . . .
H46 H 1.0147 -0.1612 0.2042 0.064 Uiso 1 1 calc R U . . .
C47 C 0.97377(11) -0.2674(5) 0.1916(2) 0.0592(12) Uani 1 1 d . . . . .
H47 H 0.9799 -0.3375 0.2236 0.071 Uiso 1 1 calc R U . . .
C48 C 0.94474(11) -0.2686(5) 0.1566(3) 0.0621(13) Uani 1 1 d . . . . .
H48 H 0.9305 -0.3398 0.1647 0.074 Uiso 1 1 calc R U . . .
C49 C 0.93571(11) -0.1678(5) 0.1096(3) 0.0614(13) Uani 1 1 d . . . . .
H49 H 0.9155 -0.1706 0.0849 0.074 Uiso 1 1 calc R U . . .
C50 C 0.95605(10) -0.0628(4) 0.0985(2) 0.0538(11) Uani 1 1 d . . . . .
H50 H 0.9497 0.0070 0.0665 0.065 Uiso 1 1 calc R U . . .
C51 C 1.01959(9) 0.3001(4) 0.1021(2) 0.0473(10) Uani 1 1 d . . . . .
C52 C 1.02112(10) 0.4239(4) 0.1379(2) 0.0542(12) Uani 1 1 d . . . . .
H52 H 1.0082 0.4373 0.1741 0.065 Uiso 1 1 calc R U . . .
C53 C 1.04094(11) 0.5263(5) 0.1218(3) 0.0621(13) Uani 1 1 d . . . . .
H53 H 1.0415 0.6098 0.1465 0.074 Uiso 1 1 calc R U . . .
C54 C 1.06017(12) 0.5077(5) 0.0693(3) 0.0662(14) Uani 1 1 d . . . . .
H54 H 1.0749 0.5757 0.0597 0.079 Uiso 1 1 calc R U . . .
C55 C 1.05764(11) 0.3898(5) 0.0312(3) 0.0646(14) Uani 1 1 d . . . . .
H55 H 1.0700 0.3789 -0.0063 0.077 Uiso 1 1 calc R U . . .
C56 C 1.03762(10) 0.2877(5) 0.0467(2) 0.0576(12) Uani 1 1 d . . . . .
H56 H 1.0360 0.2076 0.0193 0.069 Uiso 1 1 calc R U . . .
N4 N 0.61022(8) 0.0644(4) 0.4818(2) 0.0596(11) Uani 1 1 d . . . . .
N5 N 0.74404(7) 0.1020(4) 0.2851(2) 0.0516(9) Uani 1 1 d . . . . .
N0AA N 0.77501(8) 0.0587(4) 0.2029(2) 0.0621(11) Uani 1 1 d . . . . .
C57 C 0.37987(10) 0.7564(5) 0.3027(3) 0.0597(13) Uani 1 1 d . . . . .
H57 H 0.3587 0.7799 0.2887 0.072 Uiso 1 1 calc R U . . .
C58 C 0.39667(9) 0.8299(5) 0.3529(3) 0.0566(12) Uani 1 1 d . . . . .
H58 H 0.3872 0.9051 0.3736 0.068 Uiso 1 1 calc R U . . .
C59 C 0.42758(9) 0.7947(4) 0.3737(2) 0.0459(10) Uani 1 1 d . . . . .
H59 H 0.4391 0.8464 0.4087 0.055 Uiso 1 1 calc R U . . .
C60 C 0.44187(8) 0.6855(4) 0.3444(2) 0.0396(10) Uani 1 1 d . . . . .
C61 C 0.42437(9) 0.6135(4) 0.2931(2) 0.0445(10) Uani 1 1 d . . . . .
H61 H 0.4338 0.5389 0.2719 0.053 Uiso 1 1 calc R U . . .
C62 C 0.39373(9) 0.6473(5) 0.2722(2) 0.0525(11) Uani 1 1 d . . . . .
H62 H 0.3822 0.5961 0.2371 0.063 Uiso 1 1 calc R U . . .
C63 C 0.47544(8) 0.6503(4) 0.3652(2) 0.0389(9) Uani 1 1 d . . . . .
C64 C 0.48511(8) 0.5205(4) 0.37799(19) 0.0370(9) Uani 1 1 d . . . . .
C65 C 0.46279(8) 0.4067(4) 0.3868(2) 0.0376(9) Uani 1 1 d . . . . .
C66 C 0.43733(9) 0.4234(4) 0.4257(2) 0.0434(10) Uani 1 1 d . . . . .
H66 H 0.4339 0.5089 0.4464 0.052 Uiso 1 1 calc R U . . .
C67 C 0.41713(10) 0.3166(5) 0.4343(2) 0.0536(12) Uani 1 1 d . . . . .
H67 H 0.3999 0.3297 0.4607 0.064 Uiso 1 1 calc R U . . .
C68 C 0.42162(10) 0.1922(5) 0.4052(3) 0.0588(12) Uani 1 1 d . . . . .
H68 H 0.4077 0.1191 0.4119 0.071 Uiso 1 1 calc R U . . .
C69 C 0.44641(10) 0.1733(4) 0.3662(2) 0.0562(12) Uani 1 1 d . . . . .
H69 H 0.4494 0.0875 0.3453 0.067 Uiso 1 1 calc R U . . .
C70 C 0.46702(9) 0.2794(4) 0.3575(2) 0.0460(10) Uani 1 1 d . . . . .
H70 H 0.4843 0.2651 0.3311 0.055 Uiso 1 1 calc R U . . .
C71 C 0.49723(8) 0.7691(4) 0.3682(2) 0.0379(9) Uani 1 1 d . . . . .
C72 C 0.49548(9) 0.8622(4) 0.3145(2) 0.0450(10) Uani 1 1 d . . . . .
H72 H 0.4803 0.8501 0.2762 0.054 Uiso 1 1 calc R U . . .
C73 C 0.51574(9) 0.9732(4) 0.3162(2) 0.0486(11) Uani 1 1 d . . . . .
H73 H 0.5149 1.0338 0.2781 0.058 Uiso 1 1 calc R U . . .
C74 C 0.53682(9) 0.9960(4) 0.3722(2) 0.0512(11) Uani 1 1 d . . . . .
H74 H 0.5501 1.0735 0.3737 0.061 Uiso 1 1 calc R U . . .
C75 C 0.53861(9) 0.9046(4) 0.4269(2) 0.0491(11) Uani 1 1 d . . . . .
H75 H 0.5533 0.9190 0.4659 0.059 Uiso 1 1 calc R U . . .
C76 C 0.51895(9) 0.7931(4) 0.4243(2) 0.0452(10) Uani 1 1 d . . . . .
H76 H 0.5203 0.7312 0.4619 0.054 Uiso 1 1 calc R U . . .
C77 C 0.51902(8) 0.4811(4) 0.3815(2) 0.0375(9) Uani 1 1 d . . . . .
C78 C 0.53818(8) 0.5303(4) 0.3331(2) 0.0396(9) Uani 1 1 d . . . . .
H78 H 0.5300 0.5953 0.3000 0.048 Uiso 1 1 calc R U . . .
C79 C 0.56867(8) 0.4863(4) 0.3325(2) 0.0416(10) Uani 1 1 d . . . . .
H79 H 0.5811 0.5211 0.2987 0.050 Uiso 1 1 calc R U . . .
C80 C 0.58169(8) 0.3918(4) 0.3803(2) 0.0375(9) Uani 1 1 d . . . . .
C81 C 0.56276(8) 0.3457(4) 0.4298(2) 0.0414(10) Uani 1 1 d . . . . .
H81 H 0.5712 0.2840 0.4642 0.050 Uiso 1 1 calc R U . . .
C82 C 0.53224(8) 0.3878(4) 0.4296(2) 0.0419(10) Uani 1 1 d . . . . .
H82 H 0.5198 0.3525 0.4632 0.050 Uiso 1 1 calc R U . . .
C83 C 0.61366(8) 0.3483(4) 0.3724(2) 0.0416(10) Uani 1 1 d . . . . .
H83 H 0.6245 0.4053 0.3433 0.050 Uiso 1 1 calc R U . . .
C84 C 0.63068(8) 0.2418(4) 0.3988(2) 0.0388(9) Uani 1 1 d . . . . .
C85 C 0.61849(8) 0.1443(4) 0.4444(2) 0.0441(10) Uani 1 1 d . . . . .
C86 C 0.66173(8) 0.2060(4) 0.3756(2) 0.0400(9) Uani 1 1 d . . . . .
C87 C 0.68150(9) 0.3081(4) 0.3543(2) 0.0502(11) Uani 1 1 d . . . . .
H87 H 0.6762 0.4012 0.3595 0.060 Uiso 1 1 calc R U . . .
C88 C 0.70884(9) 0.2735(4) 0.3257(2) 0.0523(11) Uani 1 1 d . . . . .
H88 H 0.7222 0.3427 0.3112 0.063 Uiso 1 1 calc R U . . .
C89 C 0.71650(9) 0.1379(4) 0.3184(2) 0.0462(11) Uani 1 1 d . . . . .
C90 C 0.69785(9) 0.0373(4) 0.3414(2) 0.0537(12) Uani 1 1 d . . . . .
H90 H 0.7035 -0.0557 0.3373 0.064 Uiso 1 1 calc R U . . .
C91 C 0.67087(9) 0.0717(4) 0.3704(2) 0.0473(11) Uani 1 1 d . . . . .
H91 H 0.6583 0.0018 0.3872 0.057 Uiso 1 1 calc R U . . .
C92 C 0.74586(10) 0.0876(5) 0.2153(2) 0.0535(12) Uani 1 1 d . . . . .
C94 C 0.72601(16) 0.1467(7) 0.0971(4) 0.1036(16) Uani 1 1 d . U . . .
H94 H 0.7460 0.1832 0.0900 0.124 Uiso 1 1 calc R U . . .
N7 N 0.70097(14) 0.1437(6) 0.0425(3) 0.1219(14) Uani 1 1 d . U . . .
C96 C 0.67298(17) 0.0917(7) 0.0581(4) 0.1096(14) Uani 1 1 d . U . . .
H96 H 0.6560 0.0867 0.0231 0.132 Uiso 1 1 calc R U . . .
C97 C 0.66866(15) 0.0470(6) 0.1221(3) 0.0932(14) Uani 1 1 d . U . . .
H97 H 0.6488 0.0121 0.1311 0.112 Uiso 1 1 calc R U . . .
C98 C 0.69207(11) 0.0512(5) 0.1735(3) 0.0688(13) Uani 1 1 d . U . . .
H98 H 0.6883 0.0231 0.2185 0.083 Uiso 1 1 calc R U . . .
C99 C 0.79250(9) 0.0543(4) 0.2664(2) 0.0504(11) Uani 1 1 d . . . . .
C100 C 0.82551(10) 0.0123(5) 0.2685(3) 0.0625(13) Uani 1 1 d . . . . .
C101 C 0.84141(11) 0.0246(5) 0.2101(3) 0.0719(15) Uani 1 1 d . . . . .
H101 H 0.8313 0.0653 0.1697 0.086 Uiso 1 1 calc R U . . .
C102 C 0.87206(12) -0.0221(6) 0.2102(4) 0.0849(18) Uani 1 1 d . . . . .
H102 H 0.8826 -0.0135 0.1698 0.102 Uiso 1 1 calc R U . . .
C103 C 0.88740(12) -0.0810(6) 0.2685(4) 0.088(2) Uani 1 1 d . . . . .
H103 H 0.9083 -0.1137 0.2683 0.106 Uiso 1 1 calc R U . . .
C104 C 0.87161(12) -0.0912(6) 0.3271(4) 0.094(2) Uani 1 1 d . . . . .
H104 H 0.8819 -0.1291 0.3681 0.113 Uiso 1 1 calc R U . . .
C105 C 0.84131(11) -0.0469(6) 0.3260(3) 0.0818(17) Uani 1 1 d . . . . .
H105 H 0.8307 -0.0572 0.3663 0.098 Uiso 1 1 calc R U . . .
C106 C 0.77386(9) 0.0806(4) 0.3173(2) 0.0512(11) Uani 1 1 d . . . . .
C108 C 0.8042(4) 0.1967(13) 0.4119(7) 0.080(3) Uani 0.56(3) 1 d D U P A 1
H108 H 0.8132 0.2455 0.3767 0.096 Uiso 0.56(3) 1 calc R U P A 1
C109 C 0.8148(4) 0.2258(16) 0.4811(7) 0.091(4) Uani 0.56(3) 1 d D U P A 1
H109 H 0.8317 0.2872 0.4924 0.110 Uiso 0.56(3) 1 calc R U P A 1
C110 C 0.7999(3) 0.162(2) 0.5315(7) 0.092(4) Uani 0.56(3) 1 d D U P A 1
H110 H 0.8055 0.1846 0.5784 0.111 Uiso 0.56(3) 1 calc R U P A 1
C111 C 0.7773(4) 0.066(3) 0.5155(7) 0.119(6) Uani 0.56(3) 1 d D U P A 1
H111 H 0.7682 0.0189 0.5509 0.143 Uiso 0.56(3) 1 calc R U P A 1
C112 C 0.7677(3) 0.038(2) 0.4460(7) 0.092(4) Uani 0.56(3) 1 d D U P A 1
H112 H 0.7512 -0.0254 0.4359 0.110 Uiso 0.56(3) 1 calc R U P A 1
C18 C 0.7744(4) 0.0021(18) 0.5035(5) 0.079(4) Uani 0.44(3) 1 d DG U P A 2
H18 H 0.7667 -0.0678 0.5309 0.094 Uiso 0.44(3) 1 calc R U P A 2
C1A C 0.7692(2) -0.0044(11) 0.4322(5) 0.068(3) Uani 0.44(3) 1 d DG U P A 2
H1A H 0.7579 -0.0788 0.4109 0.081 Uiso 0.44(3) 1 calc R U P A 2
C107 C 0.78060(10) 0.0979(5) 0.3921(2) 0.0634(11) Uani 1 1 d DG U . . .
C1B C 0.7972(4) 0.2067(8) 0.4232(6) 0.092(6) Uani 0.44(3) 1 d DG U P A 2
H1B H 0.8049 0.2766 0.3958 0.110 Uiso 0.44(3) 1 calc R U P A 2
C1C C 0.8024(6) 0.2133(13) 0.4945(6) 0.097(6) Uani 0.44(3) 1 d DG U P A 2
H1C H 0.8137 0.2876 0.5159 0.116 Uiso 0.44(3) 1 calc R U P A 2
C1D C 0.7910(6) 0.1110(18) 0.5347(3) 0.096(6) Uani 0.44(3) 1 d DG U P A 2
H1D H 0.7945 0.1154 0.5834 0.115 Uiso 0.44(3) 1 calc R U P A 2
C7 C 0.71996(12) 0.0938(6) 0.1613(3) 0.0750(13) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
C15 N1 C95 106.9(4) . . ?
C8 N2 C15 107.1(3) . . ?
C8 N2 C22 125.5(4) . . ?
C15 N2 C22 127.3(3) . . ?
C2 C1 H1 119.6 . . ?
C2 C1 C6 120.9(5) . . ?
C6 C1 H1 119.6 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(4) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(5) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 118.5(4) . . ?
C4 C5 C95 119.7(4) . . ?
C6 C5 C95 121.7(4) . . ?
C1 C6 C5 120.2(5) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
N1 C95 C5 118.2(4) . . ?
C8 C95 N1 109.0(4) . . ?
C8 C95 C5 132.5(4) . . ?
N2 C8 C95 106.5(4) . . ?
N2 C8 C9 123.1(4) . . ?
C95 C8 C9 130.3(4) . . ?
C10 C9 C8 119.5(4) . . ?
C10 C9 C14 118.2(5) . . ?
C14 C9 C8 122.2(4) . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.1(5) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(6) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.3(6) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.3(6) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.9(6) . . ?
C13 C14 H14 119.6 . . ?
N1 C15 N2 110.6(4) . . ?
N1 C15 C16 122.3(4) . . ?
N2 C15 C16 127.1(4) . . ?
C17 C16 C15 121.4(4) . . ?
C21 C16 C15 117.6(4) . . ?
C21 C16 C17 121.0(5) . . ?
C16 C17 H17 119.4 . . ?
C16 C17 N8 121.2(5) . . ?
N8 C17 H17 119.4 . . ?
C19 N8 C17 117.1(5) . . ?
N8 C19 H19 120.5 . . ?
C20 C19 N8 119.1(5) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 117.8 . . ?
C21 C20 C19 124.4(5) . . ?
C21 C20 H20 117.8 . . ?
C16 C21 H21 121.4 . . ?
C20 C21 C16 117.2(5) . . ?
C20 C21 H21 121.4 . . ?
C23 C22 N2 120.1(4) . . ?
C23 C22 C27 120.1(4) . . ?
C27 C22 N2 119.8(4) . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.1(4) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(4) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C26 118.4(4) . . ?
C24 C25 C28 120.6(4) . . ?
C26 C25 C28 121.0(4) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.7(4) . . ?
C27 C26 H26 119.7 . . ?
C22 C27 H27 120.0 . . ?
C26 C27 C22 120.1(4) . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C25 115.0(4) . . ?
C30 C28 C25 123.0(4) . . ?
C30 C28 C29 122.0(4) . . ?
N3 C29 C28 178.8(5) . . ?
C28 C30 H30 114.2 . . ?
C28 C30 C31 131.6(4) . . ?
C31 C30 H30 114.2 . . ?
C32 C31 C30 125.2(4) . . ?
C36 C31 C30 117.2(4) . . ?
C36 C31 C32 117.6(4) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(4) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.7(4) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 C35 118.1(4) . . ?
C33 C34 C37 120.0(4) . . ?
C35 C34 C37 121.8(4) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(4) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 119.2 . . ?
C35 C36 C31 121.6(4) . . ?
C35 C36 H36 119.2 . . ?
C38 C37 C34 122.1(4) . . ?
C38 C37 C51 123.2(4) . . ?
C51 C37 C34 114.7(3) . . ?
C37 C38 C39 121.7(4) . . ?
C37 C38 C45 122.9(4) . . ?
C45 C38 C39 115.4(4) . . ?
C40 C39 C38 121.6(4) . . ?
C40 C39 C44 118.2(4) . . ?
C44 C39 C38 120.2(4) . . ?
C39 C40 H40 119.5 . . ?
C39 C40 C41 121.0(5) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(5) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.1(5) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0(5) . . ?
C44 C43 H43 120.0 . . ?
C39 C44 H44 119.7 . . ?
C43 C44 C39 120.6(5) . . ?
C43 C44 H44 119.7 . . ?
C46 C45 C38 120.3(4) . . ?
C46 C45 C50 117.9(4) . . ?
C50 C45 C38 121.7(4) . . ?
C45 C46 H46 119.2 . . ?
C45 C46 C47 121.7(4) . . ?
C47 C46 H46 119.2 . . ?
C46 C47 H47 120.4 . . ?
C48 C47 C46 119.2(4) . . ?
C48 C47 H47 120.4 . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C49 120.8(4) . . ?
C49 C48 H48 119.6 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0(4) . . ?
C50 C49 H49 120.0 . . ?
C45 C50 H50 119.8 . . ?
C49 C50 C45 120.5(4) . . ?
C49 C50 H50 119.8 . . ?
C52 C51 C37 121.2(4) . . ?
C56 C51 C37 121.4(4) . . ?
C56 C51 C52 117.4(4) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 C51 121.5(4) . . ?
C53 C52 H52 119.3 . . ?
C52 C53 H53 120.1 . . ?
C52 C53 C54 119.8(5) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 H54 120.4 . . ?
C55 C54 C53 119.3(4) . . ?
C55 C54 H54 120.4 . . ?
C54 C55 H55 119.5 . . ?
C56 C55 C54 121.0(4) . . ?
C56 C55 H55 119.5 . . ?
C51 C56 H56 119.6 . . ?
C55 C56 C51 120.7(4) . . ?
C55 C56 H56 119.6 . . ?
C92 N5 C89 126.5(3) . . ?
C92 N5 C106 107.2(3) . . ?
C106 N5 C89 126.2(4) . . ?
C92 N0AA C99 106.3(4) . . ?
C58 C57 H57 120.0 . . ?
C58 C57 C62 119.9(4) . . ?
C62 C57 H57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.0(4) . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 119.4 . . ?
C60 C59 C58 121.1(4) . . ?
C60 C59 H59 119.4 . . ?
C59 C60 C61 117.6(4) . . ?
C59 C60 C63 121.2(4) . . ?
C61 C60 C63 121.1(3) . . ?
C60 C61 H61 119.1 . . ?
C62 C61 C60 121.7(4) . . ?
C62 C61 H61 119.1 . . ?
C57 C62 H62 120.2 . . ?
C61 C62 C57 119.6(4) . . ?
C61 C62 H62 120.2 . . ?
C64 C63 C60 122.4(3) . . ?
C64 C63 C71 123.3(3) . . ?
C71 C63 C60 114.3(3) . . ?
C63 C64 C65 122.5(3) . . ?
C63 C64 C77 121.9(3) . . ?
C65 C64 C77 115.5(3) . . ?
C66 C65 C64 121.2(4) . . ?
C70 C65 C64 121.0(3) . . ?
C70 C65 C66 117.9(4) . . ?
C65 C66 H66 119.7 . . ?
C67 C66 C65 120.6(4) . . ?
C67 C66 H66 119.7 . . ?
C66 C67 H67 119.6 . . ?
C68 C67 C66 120.9(4) . . ?
C68 C67 H67 119.6 . . ?
C67 C68 H68 120.2 . . ?
C67 C68 C69 119.7(4) . . ?
C69 C68 H68 120.2 . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C70 120.1(4) . . ?
C70 C69 H69 120.0 . . ?
C65 C70 H70 119.5 . . ?
C69 C70 C65 120.9(4) . . ?
C69 C70 H70 119.5 . . ?
C72 C71 C63 119.8(4) . . ?
C72 C71 C76 117.9(4) . . ?
C76 C71 C63 122.2(4) . . ?
C71 C72 H72 119.7 . . ?
C71 C72 C73 120.6(4) . . ?
C73 C72 H72 119.7 . . ?
C72 C73 H73 119.7 . . ?
C74 C73 C72 120.6(4) . . ?
C74 C73 H73 119.7 . . ?
C73 C74 H74 120.3 . . ?
C73 C74 C75 119.5(4) . . ?
C75 C74 H74 120.3 . . ?
C74 C75 H75 120.2 . . ?
C76 C75 C74 119.7(4) . . ?
C76 C75 H75 120.2 . . ?
C71 C76 H76 119.2 . . ?
C75 C76 C71 121.6(4) . . ?
C75 C76 H76 119.2 . . ?
C78 C77 C64 120.7(3) . . ?
C82 C77 C64 122.0(3) . . ?
C82 C77 C78 117.2(3) . . ?
C77 C78 H78 119.4 . . ?
C79 C78 C77 121.1(4) . . ?
C79 C78 H78 119.4 . . ?
C78 C79 H79 119.3 . . ?
C78 C79 C80 121.5(3) . . ?
C80 C79 H79 119.3 . . ?
C79 C80 C83 116.3(3) . . ?
C81 C80 C79 117.2(3) . . ?
C81 C80 C83 126.4(4) . . ?
C80 C81 H81 119.4 . . ?
C82 C81 C80 121.3(4) . . ?
C82 C81 H81 119.4 . . ?
C77 C82 H82 119.2 . . ?
C81 C82 C77 121.7(4) . . ?
C81 C82 H82 119.2 . . ?
C80 C83 H83 114.1 . . ?
C84 C83 C80 131.7(4) . . ?
C84 C83 H83 114.1 . . ?
C83 C84 C85 122.5(3) . . ?
C83 C84 C86 122.1(4) . . ?
C85 C84 C86 114.8(3) . . ?
N4 C85 C84 176.6(4) . . ?
C87 C86 C84 120.4(3) . . ?
C91 C86 C84 121.0(3) . . ?
C91 C86 C87 118.5(3) . . ?
C86 C87 H87 119.9 . . ?
C88 C87 C86 120.1(4) . . ?
C88 C87 H87 119.9 . . ?
C87 C88 H88 120.1 . . ?
C89 C88 C87 119.7(4) . . ?
C89 C88 H88 120.1 . . ?
C88 C89 N5 119.6(4) . . ?
C90 C89 N5 119.8(4) . . ?
C90 C89 C88 120.5(4) . . ?
C89 C90 H90 120.1 . . ?
C89 C90 C91 119.7(4) . . ?
C91 C90 H90 120.1 . . ?
C86 C91 H91 119.4 . . ?
C90 C91 C86 121.3(4) . . ?
C90 C91 H91 119.4 . . ?
N5 C92 C7 126.8(4) . . ?
N0AA C92 N5 110.2(4) . . ?
N0AA C92 C7 122.8(4) . . ?
N7 C94 H94 121.1 . . ?
C7 C94 H94 121.1 . . ?
C7 C94 N7 117.8(6) . . ?
C96 N7 C94 116.8(6) . . ?
N7 C96 H96 119.1 . . ?
C97 C96 N7 121.9(7) . . ?
C97 C96 H96 119.1 . . ?
C96 C97 H97 119.4 . . ?
C98 C97 C96 121.2(6) . . ?
C98 C97 H97 119.4 . . ?
C97 C98 H98 119.9 . . ?
C7 C98 C97 120.1(6) . . ?
C7 C98 H98 119.9 . . ?
N0AA C99 C100 118.0(4) . . ?
C106 C99 N0AA 110.1(4) . . ?
C106 C99 C100 131.6(5) . . ?
C101 C100 C99 119.9(5) . . ?
C105 C100 C99 122.4(5) . . ?
C105 C100 C101 117.6(5) . . ?
C100 C101 H101 119.8 . . ?
C100 C101 C102 120.5(6) . . ?
C102 C101 H101 119.8 . . ?
C101 C102 H102 119.6 . . ?
C103 C102 C101 120.8(6) . . ?
C103 C102 H102 119.6 . . ?
C102 C103 H103 120.7 . . ?
C102 C103 C104 118.6(5) . . ?
C104 C103 H103 120.7 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 C103 120.1(6) . . ?
C105 C104 H104 120.0 . . ?
C100 C105 H105 118.8 . . ?
C104 C105 C100 122.4(6) . . ?
C104 C105 H105 118.8 . . ?
N5 C106 C107 121.2(4) . . ?
C99 C106 N5 106.1(4) . . ?
C99 C106 C107 132.5(4) . . ?
C109 C108 H108 118.2 . . ?
C109 C108 C107 123.5(11) . . ?
C107 C108 H108 118.2 . . ?
C108 C109 H109 121.2 . . ?
C110 C109 C108 117.5(11) . . ?
C110 C109 H109 121.2 . . ?
C109 C110 H110 119.4 . . ?
C111 C110 C109 121.2(12) . . ?
C111 C110 H110 119.4 . . ?
C110 C111 H111 120.3 . . ?
C110 C111 C112 119.5(12) . . ?
C112 C111 H111 120.3 . . ?
C111 C112 H112 118.1 . . ?
C107 C112 C111 123.9(11) . . ?
C107 C112 H112 118.1 . . ?
C1A C18 H18 120.0 . . ?
C1A C18 C1D 120.0 . . ?
C1D C18 H18 120.0 . . ?
C18 C1A H1A 120.0 . . ?
C18 C1A C107 120.0 . . ?
C107 C1A H1A 120.0 . . ?
C108 C107 C106 114.5(7) . . ?
C112 C107 C106 131.3(8) . . ?
C112 C107 C108 114.2(9) . . ?
C1A C107 C106 115.4(6) . . ?
C1B C107 C106 124.6(6) . . ?
C1B C107 C1A 120.0 . . ?
C107 C1B H1B 120.0 . . ?
C107 C1B C1C 120.0 . . ?
C1C C1B H1B 120.0 . . ?
C1B C1C H1C 120.0 . . ?
C1D C1C C1B 120.0 . . ?
C1D C1C H1C 120.0 . . ?
C18 C1D H1D 120.0 . . ?
C1C C1D C18 120.0 . . ?
C1C C1D H1D 120.0 . . ?
C94 C7 C92 117.9(5) . . ?
C98 C7 C92 120.1(5) . . ?
C98 C7 C94 122.0(6) . . ?
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
N1 C95 1.396(5) . ?
N1 C15 1.313(5) . ?
N2 C8 1.378(5) . ?
N2 C15 1.391(5) . ?
N2 C22 1.444(5) . ?
N3 C29 1.145(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.365(6) . ?
C1 C6 1.389(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.345(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.422(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(6) . ?
C5 C6 1.400(6) . ?
C5 C95 1.464(5) . ?
C6 H6 0.9500 . ?
C95 C8 1.379(6) . ?
C8 C9 1.483(6) . ?
C9 C10 1.378(6) . ?
C9 C14 1.391(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.363(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.368(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.447(6) . ?
C16 C17 1.384(7) . ?
C16 C21 1.3780(10) . ?
C17 H17 0.9500 . ?
C17 N8 1.400(7) . ?
N8 C19 1.390(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.338(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.368(6) . ?
C22 C27 1.380(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(6) . ?
C25 C26 1.396(6) . ?
C25 C28 1.483(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.368(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.442(7) . ?
C28 C30 1.343(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.462(5) . ?
C31 C32 1.391(6) . ?
C31 C36 1.389(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(6) . ?
C34 C35 1.390(5) . ?
C34 C37 1.506(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.353(5) . ?
C37 C51 1.481(6) . ?
C38 C39 1.504(5) . ?
C38 C45 1.492(6) . ?
C39 C40 1.383(6) . ?
C39 C44 1.392(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.386(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.371(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.376(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.376(6) . ?
C45 C50 1.402(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.394(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.360(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.380(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.380(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.400(6) . ?
C51 C56 1.394(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.371(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.387(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.373(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.371(6) . ?
C56 H56 0.9500 . ?
N4 C85 1.151(5) . ?
N5 C89 1.444(5) . ?
N5 C92 1.380(5) . ?
N5 C106 1.385(5) . ?
N0AA C92 1.325(5) . ?
N0AA C99 1.387(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.365(6) . ?
C57 C62 1.386(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.391(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.385(5) . ?
C60 C61 1.386(5) . ?
C60 C63 1.496(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.377(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.355(5) . ?
C63 C71 1.492(5) . ?
C64 C65 1.491(5) . ?
C64 C77 1.498(5) . ?
C65 C66 1.397(5) . ?
C65 C70 1.394(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.379(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.369(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.377(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.386(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.388(5) . ?
C71 C76 1.388(5) . ?
C72 H72 0.9500 . ?
C72 C73 1.391(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.368(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.392(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.379(5) . ?
C76 H76 0.9500 . ?
C77 C78 1.396(5) . ?
C77 C82 1.393(5) . ?
C78 H78 0.9500 . ?
C78 C79 1.377(5) . ?
C79 H79 0.9500 . ?
C79 C80 1.394(5) . ?
C80 C81 1.394(5) . ?
C80 C83 1.457(5) . ?
C81 H81 0.9500 . ?
C81 C82 1.371(5) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C83 C84 1.349(5) . ?
C84 C85 1.438(6) . ?
C84 C86 1.488(5) . ?
C86 C87 1.400(5) . ?
C86 C91 1.382(5) . ?
C87 H87 0.9500 . ?
C87 C88 1.387(5) . ?
C88 H88 0.9500 . ?
C88 C89 1.381(6) . ?
C89 C90 1.373(5) . ?
C90 H90 0.9500 . ?
C90 C91 1.377(5) . ?
C91 H91 0.9500 . ?
C92 C7 1.456(7) . ?
C94 H94 0.9500 . ?
C94 N7 1.438(8) . ?
C94 C7 1.404(8) . ?
N7 C96 1.364(8) . ?
C96 H96 0.9500 . ?
C96 C97 1.354(8) . ?
C97 H97 0.9500 . ?
C97 C98 1.348(7) . ?
C98 H98 0.9500 . ?
C98 C7 1.308(6) . ?
C99 C100 1.470(6) . ?
C99 C106 1.358(6) . ?
C100 C101 1.390(7) . ?
C100 C105 1.383(7) . ?
C101 H101 0.9500 . ?
C101 C102 1.391(7) . ?
C102 H102 0.9500 . ?
C102 C103 1.385(8) . ?
C103 H103 0.9500 . ?
C103 C104 1.388(8) . ?
C104 H104 0.9500 . ?
C104 C105 1.367(7) . ?
C105 H105 0.9500 . ?
C106 C107 1.470(6) . ?
C108 H108 0.9500 . ?
C108 C109 1.414(11) . ?
C108 C107 1.426(11) . ?
C109 H109 0.9500 . ?
C109 C110 1.375(13) . ?
C110 H110 0.9500 . ?
C110 C111 1.362(13) . ?
C111 H111 0.9500 . ?
C111 C112 1.406(12) . ?
C112 H112 0.9500 . ?
C112 C107 1.366(10) . ?
C18 H18 0.9500 . ?
C18 C1A 1.3900 . ?
C18 C1D 1.3900 . ?
C1A H1A 0.9500 . ?
C1A C107 1.3900 . ?
C107 C1B 1.3900 . ?
C1B H1B 0.9500 . ?
C1B C1C 1.3900 . ?
C1C H1C 0.9500 . ?
C1C C1D 1.3900 . ?
C1D H1D 0.9500 . ?
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
N1 C95 C8 N2 -0.2(5) . . . . ?
N1 C95 C8 C9 174.9(4) . . . . ?
N1 C15 C16 C17 24.9(8) . . . . ?
N1 C15 C16 C21 -152.7(5) . . . . ?
N2 C8 C9 C10 109.2(5) . . . . ?
N2 C8 C9 C14 -74.3(6) . . . . ?
N2 C15 C16 C17 -154.8(5) . . . . ?
N2 C15 C16 C21 27.6(7) . . . . ?
N2 C22 C23 C24 178.1(4) . . . . ?
N2 C22 C27 C26 -177.0(4) . . . . ?
C1 C2 C3 C4 1.5(8) . . . . ?
C2 C1 C6 C5 1.7(8) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C3 C4 C5 C6 -0.9(7) . . . . ?
C3 C4 C5 C95 176.2(4) . . . . ?
C4 C5 C6 C1 -0.1(7) . . . . ?
C4 C5 C95 N1 -14.8(6) . . . . ?
C4 C5 C95 C8 171.5(5) . . . . ?
C5 C95 C8 N2 173.8(4) . . . . ?
C5 C95 C8 C9 -11.0(8) . . . . ?
C6 C1 C2 C3 -2.4(8) . . . . ?
C6 C5 C95 N1 162.1(4) . . . . ?
C6 C5 C95 C8 -11.6(7) . . . . ?
C95 N1 C15 N2 -0.4(5) . . . . ?
C95 N1 C15 C16 179.9(4) . . . . ?
C95 C5 C6 C1 -177.0(4) . . . . ?
C95 C8 C9 C10 -65.3(7) . . . . ?
C95 C8 C9 C14 111.3(6) . . . . ?
C8 N2 C15 N1 0.2(5) . . . . ?
C8 N2 C15 C16 179.9(4) . . . . ?
C8 N2 C22 C23 80.7(6) . . . . ?
C8 N2 C22 C27 -99.5(5) . . . . ?
C8 C9 C10 C11 176.6(5) . . . . ?
C8 C9 C14 C13 -176.6(5) . . . . ?
C9 C10 C11 C12 0.0(9) . . . . ?
C10 C9 C14 C13 0.0(8) . . . . ?
C10 C11 C12 C13 0.1(10) . . . . ?
C11 C12 C13 C14 -0.2(10) . . . . ?
C12 C13 C14 C9 0.1(10) . . . . ?
C14 C9 C10 C11 0.0(7) . . . . ?
C15 N1 C95 C5 -174.7(4) . . . . ?
C15 N1 C95 C8 0.4(5) . . . . ?
C15 N2 C8 C95 0.0(5) . . . . ?
C15 N2 C8 C9 -175.6(4) . . . . ?
C15 N2 C22 C23 -104.0(5) . . . . ?
C15 N2 C22 C27 75.8(6) . . . . ?
C15 C16 C17 N8 -174.5(5) . . . . ?
C15 C16 C21 C20 175.8(5) . . . . ?
C16 C17 N8 C19 -3.3(9) . . . . ?
C17 C16 C21 C20 -1.8(8) . . . . ?
C17 N8 C19 C20 2.4(9) . . . . ?
N8 C19 C20 C21 -1.3(10) . . . . ?
C19 C20 C21 C16 1.0(9) . . . . ?
C21 C16 C17 N8 3.1(9) . . . . ?
C22 N2 C8 C95 176.1(4) . . . . ?
C22 N2 C8 C9 0.5(7) . . . . ?
C22 N2 C15 N1 -175.8(4) . . . . ?
C22 N2 C15 C16 4.0(7) . . . . ?
C22 C23 C24 C25 -0.6(7) . . . . ?
C23 C22 C27 C26 2.8(7) . . . . ?
C23 C24 C25 C26 1.7(7) . . . . ?
C23 C24 C25 C28 -176.9(4) . . . . ?
C24 C25 C26 C27 -0.6(7) . . . . ?
C24 C25 C28 C29 -28.9(6) . . . . ?
C24 C25 C28 C30 149.5(5) . . . . ?
C25 C26 C27 C22 -1.7(7) . . . . ?
C25 C28 C30 C31 -177.1(4) . . . . ?
C26 C25 C28 C29 152.6(5) . . . . ?
C26 C25 C28 C30 -29.1(7) . . . . ?
C27 C22 C23 C24 -1.7(7) . . . . ?
C28 C25 C26 C27 178.0(4) . . . . ?
C28 C30 C31 C32 -11.2(8) . . . . ?
C28 C30 C31 C36 167.5(5) . . . . ?
C29 C28 C30 C31 1.2(8) . . . . ?
C30 C31 C32 C33 176.8(4) . . . . ?
C30 C31 C36 C35 -178.6(4) . . . . ?
C31 C32 C33 C34 2.7(7) . . . . ?
C32 C31 C36 C35 0.1(6) . . . . ?
C32 C33 C34 C35 -1.6(6) . . . . ?
C32 C33 C34 C37 -178.2(4) . . . . ?
C33 C34 C35 C36 -0.1(6) . . . . ?
C33 C34 C37 C38 -135.2(5) . . . . ?
C33 C34 C37 C51 44.8(6) . . . . ?
C34 C35 C36 C31 0.9(6) . . . . ?
C34 C37 C38 C39 -169.3(4) . . . . ?
C34 C37 C38 C45 9.5(7) . . . . ?
C34 C37 C51 C52 43.2(6) . . . . ?
C34 C37 C51 C56 -135.3(4) . . . . ?
C35 C34 C37 C38 48.4(6) . . . . ?
C35 C34 C37 C51 -131.6(4) . . . . ?
C36 C31 C32 C33 -1.9(6) . . . . ?
C37 C34 C35 C36 176.4(4) . . . . ?
C37 C38 C39 C40 49.1(6) . . . . ?
C37 C38 C39 C44 -131.3(5) . . . . ?
C37 C38 C45 C46 -136.1(5) . . . . ?
C37 C38 C45 C50 42.1(6) . . . . ?
C37 C51 C52 C53 177.7(4) . . . . ?
C37 C51 C56 C55 -177.0(4) . . . . ?
C38 C37 C51 C52 -136.7(5) . . . . ?
C38 C37 C51 C56 44.7(6) . . . . ?
C38 C39 C40 C41 -179.0(4) . . . . ?
C38 C39 C44 C43 178.8(4) . . . . ?
C38 C45 C46 C47 177.4(4) . . . . ?
C38 C45 C50 C49 -177.9(4) . . . . ?
C39 C38 C45 C46 42.8(6) . . . . ?
C39 C38 C45 C50 -139.0(4) . . . . ?
C39 C40 C41 C42 0.2(7) . . . . ?
C40 C39 C44 C43 -1.5(7) . . . . ?
C40 C41 C42 C43 -1.5(8) . . . . ?
C41 C42 C43 C44 1.3(8) . . . . ?
C42 C43 C44 C39 0.2(7) . . . . ?
C44 C39 C40 C41 1.3(7) . . . . ?
C45 C38 C39 C40 -129.9(4) . . . . ?
C45 C38 C39 C44 49.8(5) . . . . ?
C45 C46 C47 C48 0.4(7) . . . . ?
C46 C45 C50 C49 0.3(6) . . . . ?
C46 C47 C48 C49 0.6(7) . . . . ?
C47 C48 C49 C50 -1.1(7) . . . . ?
C48 C49 C50 C45 0.7(7) . . . . ?
C50 C45 C46 C47 -0.8(6) . . . . ?
C51 C37 C38 C39 10.6(7) . . . . ?
C51 C37 C38 C45 -170.5(4) . . . . ?
C51 C52 C53 C54 -0.5(7) . . . . ?
C52 C51 C56 C55 4.4(7) . . . . ?
C52 C53 C54 C55 4.1(8) . . . . ?
C53 C54 C55 C56 -3.4(8) . . . . ?
C54 C55 C56 C51 -0.9(8) . . . . ?
C56 C51 C52 C53 -3.7(7) . . . . ?
N5 C89 C90 C91 -177.2(4) . . . . ?
N5 C92 C7 C94 147.5(5) . . . . ?
N5 C92 C7 C98 -32.3(8) . . . . ?
N5 C106 C107 C108 -121.2(9) . . . . ?
N5 C106 C107 C112 56.9(14) . . . . ?
N5 C106 C107 C1A 73.8(7) . . . . ?
N5 C106 C107 C1B -106.4(9) . . . . ?
N0AA C92 C7 C94 -36.6(7) . . . . ?
N0AA C92 C7 C98 143.6(5) . . . . ?
N0AA C99 C100 C101 22.7(7) . . . . ?
N0AA C99 C100 C105 -153.7(5) . . . . ?
N0AA C99 C106 N5 0.0(5) . . . . ?
N0AA C99 C106 C107 -175.0(5) . . . . ?
C57 C58 C59 C60 0.0(7) . . . . ?
C58 C57 C62 C61 0.3(7) . . . . ?
C58 C59 C60 C61 0.7(6) . . . . ?
C58 C59 C60 C63 178.0(4) . . . . ?
C59 C60 C61 C62 -0.8(6) . . . . ?
C59 C60 C63 C64 135.3(4) . . . . ?
C59 C60 C63 C71 -46.7(5) . . . . ?
C60 C61 C62 C57 0.3(6) . . . . ?
C60 C63 C64 C65 -13.1(6) . . . . ?
C60 C63 C64 C77 164.5(4) . . . . ?
C60 C63 C71 C72 -46.7(5) . . . . ?
C60 C63 C71 C76 131.3(4) . . . . ?
C61 C60 C63 C64 -47.4(6) . . . . ?
C61 C60 C63 C71 130.5(4) . . . . ?
C62 C57 C58 C59 -0.5(7) . . . . ?
C63 C60 C61 C62 -178.1(4) . . . . ?
C63 C64 C65 C66 -42.9(6) . . . . ?
C63 C64 C65 C70 138.3(4) . . . . ?
C63 C64 C77 C78 -43.4(6) . . . . ?
C63 C64 C77 C82 140.9(4) . . . . ?
C63 C71 C72 C73 -179.6(3) . . . . ?
C63 C71 C76 C75 -178.9(4) . . . . ?
C64 C63 C71 C72 131.3(4) . . . . ?
C64 C63 C71 C76 -50.7(6) . . . . ?
C64 C65 C66 C67 -179.0(4) . . . . ?
C64 C65 C70 C69 179.4(4) . . . . ?
C64 C77 C78 C79 -174.8(4) . . . . ?
C64 C77 C82 C81 175.8(4) . . . . ?
C65 C64 C77 C78 134.3(4) . . . . ?
C65 C64 C77 C82 -41.3(5) . . . . ?
C65 C66 C67 C68 0.3(6) . . . . ?
C66 C65 C70 C69 0.6(6) . . . . ?
C66 C67 C68 C69 -0.7(7) . . . . ?
C67 C68 C69 C70 1.1(7) . . . . ?
C68 C69 C70 C65 -1.0(7) . . . . ?
C70 C65 C66 C67 -0.2(6) . . . . ?
C71 C63 C64 C65 169.1(4) . . . . ?
C71 C63 C64 C77 -13.3(6) . . . . ?
C71 C72 C73 C74 -2.9(6) . . . . ?
C72 C71 C76 C75 -0.9(6) . . . . ?
C72 C73 C74 C75 2.0(6) . . . . ?
C73 C74 C75 C76 -0.6(6) . . . . ?
C74 C75 C76 C71 0.0(6) . . . . ?
C76 C71 C72 C73 2.3(6) . . . . ?
C77 C64 C65 C66 139.4(4) . . . . ?
C77 C64 C65 C70 -39.4(5) . . . . ?
C77 C78 C79 C80 -0.4(6) . . . . ?
C78 C77 C82 C81 0.0(6) . . . . ?
C78 C79 C80 C81 -1.4(6) . . . . ?
C78 C79 C80 C83 177.2(4) . . . . ?
C79 C80 C81 C82 2.5(6) . . . . ?
C79 C80 C83 C84 -164.3(4) . . . . ?
C80 C81 C82 C77 -1.8(6) . . . . ?
C80 C83 C84 C85 -0.4(7) . . . . ?
C80 C83 C84 C86 171.1(4) . . . . ?
C81 C80 C83 C84 14.0(7) . . . . ?
C82 C77 C78 C79 1.1(6) . . . . ?
C83 C80 C81 C82 -175.9(4) . . . . ?
C83 C84 C86 C87 32.3(6) . . . . ?
C83 C84 C86 C91 -143.6(4) . . . . ?
C84 C86 C87 C88 -173.0(4) . . . . ?
C84 C86 C91 C90 172.3(4) . . . . ?
C85 C84 C86 C87 -155.6(4) . . . . ?
C85 C84 C86 C91 28.5(5) . . . . ?
C86 C87 C88 C89 0.0(7) . . . . ?
C87 C86 C91 C90 -3.7(6) . . . . ?
C87 C88 C89 N5 176.6(4) . . . . ?
C87 C88 C89 C90 -2.4(7) . . . . ?
C88 C89 C90 C91 1.7(7) . . . . ?
C89 N5 C92 N0AA 177.8(4) . . . . ?
C89 N5 C92 C7 -5.9(7) . . . . ?
C89 N5 C106 C99 -177.8(4) . . . . ?
C89 N5 C106 C107 -2.1(7) . . . . ?
C89 C90 C91 C86 1.4(7) . . . . ?
C91 C86 C87 C88 3.0(6) . . . . ?
C92 N5 C89 C88 -85.3(6) . . . . ?
C92 N5 C89 C90 93.6(5) . . . . ?
C92 N5 C106 C99 0.0(5) . . . . ?
C92 N5 C106 C107 175.7(4) . . . . ?
C92 N0AA C99 C100 174.8(4) . . . . ?
C92 N0AA C99 C106 0.0(5) . . . . ?
C94 N7 C96 C97 1.1(10) . . . . ?
N7 C94 C7 C92 175.7(5) . . . . ?
N7 C94 C7 C98 -4.6(9) . . . . ?
N7 C96 C97 C98 -0.5(10) . . . . ?
C96 C97 C98 C7 -2.8(9) . . . . ?
C97 C98 C7 C92 -174.9(5) . . . . ?
C97 C98 C7 C94 5.3(9) . . . . ?
C99 N0AA C92 N5 0.0(5) . . . . ?
C99 N0AA C92 C7 -176.6(5) . . . . ?
C99 C100 C101 C102 -176.2(4) . . . . ?
C99 C100 C105 C104 177.2(5) . . . . ?
C99 C106 C107 C108 53.1(11) . . . . ?
C99 C106 C107 C112 -128.8(13) . . . . ?
C99 C106 C107 C1A -111.8(8) . . . . ?
C99 C106 C107 C1B 68.0(10) . . . . ?
C100 C99 C106 N5 -173.9(5) . . . . ?
C100 C99 C106 C107 11.2(9) . . . . ?
C100 C101 C102 C103 -0.4(8) . . . . ?
C101 C100 C105 C104 0.8(8) . . . . ?
C101 C102 C103 C104 -0.6(9) . . . . ?
C102 C103 C104 C105 1.7(9) . . . . ?
C103 C104 C105 C100 -1.8(9) . . . . ?
C105 C100 C101 C102 0.3(7) . . . . ?
C106 N5 C89 C88 92.0(5) . . . . ?
C106 N5 C89 C90 -89.1(5) . . . . ?
C106 N5 C92 N0AA 0.0(5) . . . . ?
C106 N5 C92 C7 176.4(5) . . . . ?
C106 C99 C100 C101 -163.9(5) . . . . ?
C106 C99 C100 C105 19.8(8) . . . . ?
C106 C107 C1B C1C -179.8(7) . . . . ?
C108 C109 C110 C111 4.9(19) . . . . ?
C109 C108 C107 C106 -177.9(11) . . . . ?
C109 C108 C107 C112 3.6(18) . . . . ?
C109 C110 C111 C112 -4(2) . . . . ?
C110 C111 C112 C107 3(2) . . . . ?
C111 C112 C107 C106 179.3(11) . . . . ?
C111 C112 C107 C108 -2.6(18) . . . . ?
C18 C1A C107 C106 179.8(6) . . . . ?
C18 C1A C107 C1B 0.0 . . . . ?
C1A C18 C1D C1C 0.0 . . . . ?
C1A C107 C1B C1C 0.0 . . . . ?
C107 C108 C109 C110 -5(2) . . . . ?
C107 C1B C1C C1D 0.0 . . . . ?
C1B C1C C1D C18 0.0 . . . . ?
C1D C18 C1A C107 0.0 . . . . ?
C7 C94 N7 C96 1.3(9) . . . . ?
