#------------------------------------------------------------------------------
#$Date: 2025-10-04 13:36:49 +0300 (Sat, 04 Oct 2025) $
#$Revision: 302370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/59/1575952.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_1575952
loop_
_publ_author_name
'Li, Zuhao'
'Zhou, Zhiruo'
'Yang, Kun'
'Yao, Yifan'
'Zhai, Yaxin'
'Wang, Dong'
'Zeng, Zebing'
_publ_section_title
;
 Dual-channel deep-NIR-emissive N-embedded PAHs with hybridized local and
 charge-transfer excited-state.
;
_journal_issue                   36
_journal_name_full               'Chemical science'
_journal_page_first              16792
_journal_page_last               16800
_journal_paper_doi               10.1039/d5sc01897h
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         '2(C41 H40 N)'
_chemical_formula_sum            'C82 H80 N2'
_chemical_formula_weight         1093.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-07-31
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-03-05 deposited with the CCDC.	2025-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                105.1660(10)
_cell_angle_beta                 98.4400(10)
_cell_angle_gamma                91.3820(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0703(2)
_cell_length_b                   14.3818(3)
_cell_length_c                   22.0499(5)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      68.308
_cell_measurement_theta_min      4.550
_cell_volume                     3042.32(11)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            46058
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.348
_diffrn_reflns_theta_min         3.190
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1301 before and 0.0612 after correction.
The Ratio of minimum to maximum transmission is 0.8533.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_description       plate
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         11100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0418
_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)+(0.0637P)²+0.4357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1240
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8689
_reflns_number_total             11100
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc01897h2.cif
_cod_data_source_block           cu_2023121802_0m_a_pl
_cod_database_code               1575952
_shelx_shelxl_version_number     2018/3
_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   0.937
_shelx_estimated_absorpt_t_min   0.814
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C3(H3A,H3B), C2(H2A,H2B), C45(H45A,H45B), C44(H44A,H44B),
 C43(H43A,H43B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C29(H29), C24(H24), C37(H37), C21(H21), C16(H16), C10(H10), C35(H35),
 C7(H7), C13(H13), C12(H12), C6(H6), C20(H20), C54(H54), C48(H48), C53(H53),
 C70(H70), C68(H68), C62(H62), C59(H59), C47(H47), C51(H51), C63(H63), C50(H50),
  C72(H72), C74(H74)
2.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C39(H39A,H39B,H39C), C41(H41A,H41B,
 H41C), C40(H40A,H40B,H40C), C33(H33A,H33B,H33C), C1(H1A,H1B,H1C), C77(H77A,
 H77B,H77C), C81(H81A,H81B,H81C), C80(H80A,H80B,H80C), C76(H76A,H76B,H76C),
 C78(H78A,H78B,H78C), C82(H82A,H82B,H82C), C42(H42A,H42B,H42C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.05070(10) 0.61318(7) 0.31968(5) 0.0207(2) Uani 1 1 d . . . . .
C17 C 0.39072(11) 0.88973(8) 0.45030(5) 0.0182(2) Uani 1 1 d . . . . .
C18 C 0.50285(11) 0.95819(8) 0.47437(5) 0.0184(2) Uani 1 1 d . . . . .
C23 C 0.28038(11) 0.74109(8) 0.37127(5) 0.0187(2) Uani 1 1 d . . . . .
C26 C 0.04939(11) 0.68636(8) 0.37305(6) 0.0193(2) Uani 1 1 d . . . . .
C15 C 0.27004(11) 0.90488(9) 0.47893(6) 0.0198(2) Uani 1 1 d . . . . .
C22 C 0.39887(11) 0.80884(8) 0.39870(6) 0.0196(2) Uani 1 1 d . . . . .
C27 C 0.16157(11) 0.75471(8) 0.39998(5) 0.0187(2) Uani 1 1 d . . . . .
C25 C 0.15977(12) 0.60391(8) 0.29195(6) 0.0203(2) Uani 1 1 d . . . . .
C14 C 0.15508(11) 0.83333(8) 0.45417(6) 0.0199(2) Uani 1 1 d . . . . .
C9 C -0.25490(12) 0.59631(9) 0.42510(6) 0.0223(3) Uani 1 1 d . . . . .
H9 H -0.222347 0.622868 0.469136 0.027 Uiso 1 1 calc R U . . .
C11 C -0.06926(12) 0.69355(9) 0.40266(6) 0.0209(2) Uani 1 1 d . . . . .
C29 C 0.24720(12) 0.51683(9) 0.19115(6) 0.0231(3) Uani 1 1 d . . . . .
H29 H 0.326635 0.558597 0.204298 0.028 Uiso 1 1 calc R U . . .
C24 C 0.27739(12) 0.66507(9) 0.31760(6) 0.0216(3) Uani 1 1 d . . . . .
H24 H 0.355289 0.653871 0.297764 0.026 Uiso 1 1 calc R U . . .
C28 C 0.14877(12) 0.52617(9) 0.23088(6) 0.0212(3) Uani 1 1 d . . . . .
C37 C 0.03312(12) 0.46422(9) 0.21143(6) 0.0230(3) Uani 1 1 d . . . . .
H37 H -0.033299 0.469640 0.238419 0.028 Uiso 1 1 calc R U . . .
C8 C -0.18777(11) 0.62260(8) 0.38026(6) 0.0207(2) Uani 1 1 d . . . . .
C19 C 0.62291(12) 0.94486(9) 0.44745(6) 0.0211(3) Uani 1 1 d . . . . .
C21 C 0.51989(12) 0.79665(9) 0.37373(6) 0.0242(3) Uani 1 1 d . . . . .
H21 H 0.526763 0.741413 0.339795 0.029 Uiso 1 1 calc R U . . .
C16 C 0.26666(12) 0.98563(9) 0.52811(6) 0.0229(3) Uani 1 1 d . . . . .
H16 H 0.186967 0.995498 0.546636 0.027 Uiso 1 1 calc R U . . .
C10 C -0.36773(12) 0.53244(9) 0.40679(6) 0.0228(3) Uani 1 1 d . . . . .
H10 H -0.410139 0.515922 0.438642 0.027 Uiso 1 1 calc R U . . .
C35 C 0.11264(13) 0.38707(9) 0.11497(6) 0.0249(3) Uani 1 1 d . . . . .
H35 H 0.100321 0.339277 0.075293 0.030 Uiso 1 1 calc R U . . .
C30 C 0.23049(12) 0.44751(9) 0.13287(6) 0.0236(3) Uani 1 1 d . . . . .
C36 C 0.01293(12) 0.39417(9) 0.15290(6) 0.0227(3) Uani 1 1 d . . . . .
C7 C -0.24036(12) 0.58122(9) 0.31607(6) 0.0254(3) Uani 1 1 d . . . . .
H7 H -0.197237 0.596663 0.284086 0.030 Uiso 1 1 calc R U . . .
C13 C 0.03820(12) 0.83878(9) 0.48064(6) 0.0246(3) Uani 1 1 d . . . . .
H13 H 0.031342 0.890593 0.516762 0.029 Uiso 1 1 calc R U . . .
C5 C -0.42067(12) 0.49182(9) 0.34310(6) 0.0235(3) Uani 1 1 d . . . . .
C12 C -0.06973(12) 0.77034(9) 0.45577(6) 0.0245(3) Uani 1 1 d . . . . .
H12 H -0.147089 0.776667 0.476168 0.029 Uiso 1 1 calc R U . . .
C6 C -0.35406(12) 0.51822(10) 0.29836(6) 0.0277(3) Uani 1 1 d . . . . .
H6 H -0.387710 0.492183 0.254388 0.033 Uiso 1 1 calc R U . . .
C4 C -0.54688(12) 0.42500(9) 0.32489(6) 0.0272(3) Uani 1 1 d . . . . .
H4A H -0.624146 0.463094 0.315576 0.033 Uiso 1 1 calc R U . . .
H4B H -0.560642 0.402170 0.362283 0.033 Uiso 1 1 calc R U . . .
C20 C 0.62849(12) 0.86249(9) 0.39709(6) 0.0256(3) Uani 1 1 d . . . . .
H20 H 0.708565 0.852144 0.378914 0.031 Uiso 1 1 calc R U . . .
C3 C -0.55004(13) 0.33681(9) 0.26820(7) 0.0286(3) Uani 1 1 d . . . . .
H3A H -0.536808 0.358345 0.230253 0.034 Uiso 1 1 calc R U . . .
H3B H -0.474936 0.296777 0.277243 0.034 Uiso 1 1 calc R U . . .
C38 C -0.11992(12) 0.33218(9) 0.13116(6) 0.0268(3) Uani 1 1 d . . . . .
C31 C 0.33230(13) 0.43567(10) 0.08635(6) 0.0279(3) Uani 1 1 d . . . . .
C32 C 0.38132(14) 0.33316(10) 0.07363(7) 0.0348(3) Uani 1 1 d . . . . .
H32A H 0.441527 0.324373 0.041742 0.052 Uiso 1 1 calc R U . . .
H32B H 0.303863 0.286032 0.057813 0.052 Uiso 1 1 calc R U . . .
H32C H 0.429863 0.323619 0.113219 0.052 Uiso 1 1 calc R U . . .
C34 C 0.45500(13) 0.50738(10) 0.11232(7) 0.0317(3) Uani 1 1 d . . . . .
H34A H 0.500897 0.496957 0.152148 0.048 Uiso 1 1 calc R U . . .
H34B H 0.425846 0.573423 0.120328 0.048 Uiso 1 1 calc R U . . .
H34C H 0.516853 0.497708 0.081126 0.048 Uiso 1 1 calc R U . . .
C2 C -0.68256(14) 0.27577(10) 0.25388(7) 0.0339(3) Uani 1 1 d . . . . .
H2A H -0.697454 0.257394 0.292722 0.041 Uiso 1 1 calc R U . . .
H2B H -0.756832 0.315521 0.243277 0.041 Uiso 1 1 calc R U . . .
C39 C -0.11915(14) 0.25389(10) 0.06888(7) 0.0348(3) Uani 1 1 d . . . . .
H39A H -0.108000 0.284314 0.034875 0.052 Uiso 1 1 calc R U . . .
H39B H -0.204416 0.214480 0.057586 0.052 Uiso 1 1 calc R U . . .
H39C H -0.044545 0.212797 0.074357 0.052 Uiso 1 1 calc R U . . .
C41 C -0.14717(15) 0.28339(11) 0.18248(7) 0.0374(3) Uani 1 1 d . . . . .
H41A H -0.071699 0.244752 0.191560 0.056 Uiso 1 1 calc R U . . .
H41B H -0.229991 0.241385 0.167364 0.056 Uiso 1 1 calc R U . . .
H41C H -0.157250 0.332811 0.221349 0.056 Uiso 1 1 calc R U . . .
C40 C -0.23312(14) 0.39800(11) 0.12019(8) 0.0412(4) Uani 1 1 d . . . . .
H40A H -0.237050 0.447447 0.159925 0.062 Uiso 1 1 calc R U . . .
H40B H -0.319091 0.359491 0.106300 0.062 Uiso 1 1 calc R U . . .
H40C H -0.215651 0.429177 0.087339 0.062 Uiso 1 1 calc R U . . .
C33 C 0.26373(15) 0.45256(12) 0.02347(7) 0.0402(4) Uani 1 1 d . . . . .
H33A H 0.328419 0.445504 -0.006332 0.060 Uiso 1 1 calc R U . . .
H33B H 0.231735 0.517821 0.031571 0.060 Uiso 1 1 calc R U . . .
H33C H 0.187310 0.405129 0.005068 0.060 Uiso 1 1 calc R U . . .
C1 C -0.68821(17) 0.18478(11) 0.19966(9) 0.0483(4) Uani 1 1 d . . . . .
H1A H -0.679651 0.202317 0.160282 0.072 Uiso 1 1 calc R U . . .
H1B H -0.774311 0.148015 0.194287 0.072 Uiso 1 1 calc R U . . .
H1C H -0.614313 0.145254 0.209395 0.072 Uiso 1 1 calc R U . . .
N2 N 0.55820(10) 0.11191(7) 0.31582(5) 0.0218(2) Uani 1 1 d . . . . .
C66 C 0.89145(11) 0.39170(8) 0.44729(5) 0.0190(2) Uani 1 1 d . . . . .
C55 C 0.67285(12) 0.31675(8) 0.45936(6) 0.0191(2) Uani 1 1 d . . . . .
C65 C 0.99693(11) 0.46555(8) 0.47003(5) 0.0190(2) Uani 1 1 d . . . . .
C60 C 0.77876(12) 0.24911(8) 0.36359(6) 0.0200(2) Uani 1 1 d . . . . .
C57 C 0.56147(12) 0.17875(8) 0.37250(6) 0.0198(2) Uani 1 1 d . . . . .
C67 C 0.78727(12) 0.38807(8) 0.48548(6) 0.0195(2) Uani 1 1 d . . . . .
C61 C 0.88899(12) 0.32430(9) 0.38776(6) 0.0205(2) Uani 1 1 d . . . . .
C56 C 0.67153(11) 0.24872(8) 0.39929(6) 0.0196(2) Uani 1 1 d . . . . .
C54 C 0.56292(12) 0.31298(9) 0.48995(6) 0.0224(3) Uani 1 1 d . . . . .
H54 H 0.561974 0.357047 0.530339 0.027 Uiso 1 1 calc R U . . .
C48 C 0.33007(12) 0.01496(9) 0.34683(6) 0.0222(3) Uani 1 1 d . . . . .
H48 H 0.414299 -0.010765 0.340000 0.027 Uiso 1 1 calc R U . . .
C58 C 0.66145(12) 0.11044(9) 0.28467(6) 0.0212(3) Uani 1 1 d . . . . .
C49 C 0.32576(12) 0.11243(9) 0.37812(5) 0.0205(2) Uani 1 1 d . . . . .
C53 C 0.45378(12) 0.24634(9) 0.46309(6) 0.0226(3) Uani 1 1 d . . . . .
H53 H 0.380353 0.247168 0.485756 0.027 Uiso 1 1 calc R U . . .
C52 C 0.44753(12) 0.17899(9) 0.40487(6) 0.0211(2) Uani 1 1 d . . . . .
C70 C 0.75051(12) 0.02224(9) 0.18475(6) 0.0248(3) Uani 1 1 d . . . . .
H70 H 0.828575 0.065395 0.197204 0.030 Uiso 1 1 calc R U . . .
C68 C 0.79662(12) 0.45395(9) 0.54382(6) 0.0209(3) Uani 1 1 d . . . . .
H68 H 0.729774 0.450003 0.569453 0.025 Uiso 1 1 calc R U . . .
C69 C 0.65124(12) 0.03270(9) 0.22393(6) 0.0227(3) Uani 1 1 d . . . . .
C62 C 0.99213(12) 0.33232(9) 0.35223(6) 0.0241(3) Uani 1 1 d . . . . .
H62 H 0.991985 0.286440 0.312415 0.029 Uiso 1 1 calc R U . . .
C59 C 0.77225(12) 0.17858(9) 0.30694(6) 0.0225(3) Uani 1 1 d . . . . .
H59 H 0.843328 0.175975 0.282703 0.027 Uiso 1 1 calc R U . . .
C47 C 0.21317(12) -0.04491(9) 0.32555(6) 0.0236(3) Uani 1 1 d . . . . .
H47 H 0.219102 -0.110823 0.304089 0.028 Uiso 1 1 calc R U . . .
C51 C 0.08295(12) 0.08696(9) 0.36479(6) 0.0256(3) Uani 1 1 d . . . . .
H51 H -0.001449 0.112872 0.370966 0.031 Uiso 1 1 calc R U . . .
C63 C 1.09258(12) 0.40450(9) 0.37356(6) 0.0244(3) Uani 1 1 d . . . . .
H63 H 1.159368 0.408492 0.347904 0.029 Uiso 1 1 calc R U . . .
C50 C 0.19924(12) 0.14719(9) 0.38574(6) 0.0241(3) Uani 1 1 d . . . . .
H50 H 0.192820 0.213632 0.405741 0.029 Uiso 1 1 calc R U . . .
C64 C 1.09846(12) 0.47252(9) 0.43257(6) 0.0210(3) Uani 1 1 d . . . . .
C71 C 0.73685(13) -0.05004(9) 0.12807(6) 0.0252(3) Uani 1 1 d . . . . .
C72 C 0.62178(13) -0.11340(9) 0.11141(6) 0.0254(3) Uani 1 1 d . . . . .
H72 H 0.611217 -0.163018 0.072617 0.031 Uiso 1 1 calc R U . . .
C74 C 0.53850(12) -0.03165(9) 0.20567(6) 0.0239(3) Uani 1 1 d . . . . .
H74 H 0.470663 -0.024691 0.231977 0.029 Uiso 1 1 calc R U . . .
C46 C 0.08715(12) -0.01087(9) 0.33483(6) 0.0234(3) Uani 1 1 d . . . . .
C73 C 0.52254(12) -0.10627(9) 0.14960(6) 0.0239(3) Uani 1 1 d . . . . .
C45 C -0.04025(13) -0.07646(10) 0.31648(7) 0.0288(3) Uani 1 1 d . . . . .
H45A H -0.117141 -0.036995 0.309168 0.035 Uiso 1 1 calc R U . . .
H45B H -0.052583 -0.101773 0.353075 0.035 Uiso 1 1 calc R U . . .
C77 C 0.88704(14) -0.16395(10) 0.06681(7) 0.0358(3) Uani 1 1 d . . . . .
H77A H 0.932509 -0.177274 0.105805 0.054 Uiso 1 1 calc R U . . .
H77B H 0.949467 -0.170636 0.035994 0.054 Uiso 1 1 calc R U . . .
H77C H 0.808843 -0.209851 0.048645 0.054 Uiso 1 1 calc R U . . .
C75 C 0.84052(14) -0.06066(10) 0.08248(6) 0.0311(3) Uani 1 1 d . . . . .
C79 C 0.39665(13) -0.17546(9) 0.13304(7) 0.0293(3) Uani 1 1 d . . . . .
C81 C 0.39137(15) -0.22381(10) 0.18713(7) 0.0379(3) Uani 1 1 d . . . . .
H81A H 0.471333 -0.260402 0.191809 0.057 Uiso 1 1 calc R U . . .
H81B H 0.310440 -0.267668 0.177123 0.057 Uiso 1 1 calc R U . . .
H81C H 0.388985 -0.174204 0.226972 0.057 Uiso 1 1 calc R U . . .
C44 C -0.04656(13) -0.16186(10) 0.25795(7) 0.0316(3) Uani 1 1 d . . . . .
H44A H -0.029727 -0.138021 0.221339 0.038 Uiso 1 1 calc R U . . .
H44B H 0.025150 -0.205074 0.265903 0.038 Uiso 1 1 calc R U . . .
C80 C 0.39619(15) -0.25380(10) 0.07074(7) 0.0362(3) Uani 1 1 d . . . . .
H80A H 0.398205 -0.223552 0.035859 0.054 Uiso 1 1 calc R U . . .
H80B H 0.314555 -0.296727 0.061873 0.054 Uiso 1 1 calc R U . . .
H80C H 0.475514 -0.291253 0.074616 0.054 Uiso 1 1 calc R U . . .
C43 C -0.18233(14) -0.21885(10) 0.24136(8) 0.0373(3) Uani 1 1 d . . . . .
H43A H -0.253055 -0.176388 0.230886 0.045 Uiso 1 1 calc R U . . .
H43B H -0.201635 -0.238503 0.279156 0.045 Uiso 1 1 calc R U . . .
C76 C 0.77391(17) -0.03942(13) 0.02065(7) 0.0464(4) Uani 1 1 d . . . . .
H76A H 0.695776 -0.085001 0.001414 0.070 Uiso 1 1 calc R U . . .
H76B H 0.838723 -0.046363 -0.009082 0.070 Uiso 1 1 calc R U . . .
H76C H 0.744745 0.026650 0.030196 0.070 Uiso 1 1 calc R U . . .
C78 C 0.96549(15) 0.00826(11) 0.11106(7) 0.0388(4) Uani 1 1 d . . . . .
H78A H 0.939430 0.075098 0.119501 0.058 Uiso 1 1 calc R U . . .
H78B H 1.029852 -0.001956 0.081006 0.058 Uiso 1 1 calc R U . . .
H78C H 1.007192 -0.004241 0.150948 0.058 Uiso 1 1 calc R U . . .
C82 C 0.27150(14) -0.11813(12) 0.12605(9) 0.0476(4) Uani 1 1 d . . . . .
H82A H 0.268657 -0.069311 0.166190 0.071 Uiso 1 1 calc R U . . .
H82B H 0.190613 -0.162131 0.115456 0.071 Uiso 1 1 calc R U . . .
H82C H 0.275239 -0.086306 0.092037 0.071 Uiso 1 1 calc R U . . .
C42 C -0.18925(18) -0.30862(12) 0.18562(8) 0.0478(4) Uani 1 1 d . . . . .
H42A H -0.177379 -0.289455 0.147144 0.072 Uiso 1 1 calc R U . . .
H42B H -0.276990 -0.343906 0.178815 0.072 Uiso 1 1 calc R U . . .
H42C H -0.117823 -0.350217 0.195042 0.072 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
C25 N1 C26 119.33(10) . . ?
C18 C17 C15 119.20(11) . . ?
C22 C17 C18 119.53(10) . . ?
C22 C17 C15 121.27(10) . . ?
C17 C18 C18 121.03(13) . 2_676 ?
C19 C18 C17 120.41(11) . . ?
C19 C18 C18 118.56(13) . 2_676 ?
C27 C23 C22 119.33(10) . . ?
C24 C23 C22 122.79(11) . . ?
C24 C23 C27 117.86(10) . . ?
N1 C26 C27 122.03(10) . . ?
N1 C26 C11 118.06(10) . . ?
C27 C26 C11 119.91(11) . . ?
C17 C15 C14 118.85(11) . . ?
C16 C15 C17 118.84(11) . . ?
C16 C15 C14 122.31(11) . . ?
C17 C22 C23 119.61(10) . . ?
C21 C22 C17 118.77(10) . . ?
C21 C22 C23 121.60(10) . . ?
C26 C27 C23 117.90(11) . . ?
C14 C27 C23 121.27(10) . . ?
C14 C27 C26 120.83(10) . . ?
N1 C25 C24 122.10(11) . . ?
N1 C25 C28 115.72(10) . . ?
C24 C25 C28 122.16(11) . . ?
C27 C14 C15 119.45(10) . . ?
C13 C14 C15 123.06(11) . . ?
C13 C14 C27 117.49(11) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C10 C9 C8 121.53(11) . . ?
C26 C11 C8 123.72(11) . . ?
C12 C11 C26 116.96(10) . . ?
C12 C11 C8 119.30(11) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C30 C29 C28 121.13(11) . . ?
C23 C24 C25 120.62(11) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C29 C28 C25 122.41(10) . . ?
C37 C28 C25 118.46(11) . . ?
C37 C28 C29 119.05(11) . . ?
C28 C37 H37 119.4 . . ?
C28 C37 C36 121.19(11) . . ?
C36 C37 H37 119.4 . . ?
C9 C8 C11 119.21(11) . . ?
C9 C8 C7 116.70(11) . . ?
C7 C8 C11 124.06(11) . . ?
C18 C19 C16 119.52(11) . 2_676 ?
C20 C19 C18 118.51(10) . . ?
C20 C19 C16 121.97(11) . 2_676 ?
C22 C21 H21 119.1 . . ?
C20 C21 C22 121.75(11) . . ?
C20 C21 H21 119.1 . . ?
C15 C16 C19 122.85(11) . 2_676 ?
C15 C16 H16 118.6 . . ?
C19 C16 H16 118.6 2_676 . ?
C9 C10 H10 119.1 . . ?
C9 C10 C5 121.86(11) . . ?
C5 C10 H10 119.1 . . ?
C30 C35 H35 118.7 . . ?
C36 C35 H35 118.7 . . ?
C36 C35 C30 122.54(11) . . ?
C29 C30 C35 118.03(11) . . ?
C29 C30 C31 123.65(11) . . ?
C35 C30 C31 118.30(11) . . ?
C37 C36 C38 119.58(11) . . ?
C35 C36 C37 118.06(11) . . ?
C35 C36 C38 122.28(11) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 C8 121.24(11) . . ?
C6 C7 H7 119.4 . . ?
C14 C13 H13 119.1 . . ?
C14 C13 C12 121.80(11) . . ?
C12 C13 H13 119.1 . . ?
C10 C5 C6 116.66(11) . . ?
C10 C5 C4 120.41(11) . . ?
C6 C5 C4 122.90(11) . . ?
C11 C12 C13 122.94(11) . . ?
C11 C12 H12 118.5 . . ?
C13 C12 H12 118.5 . . ?
C7 C6 C5 122.01(12) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C5 C4 H4A 108.1 . . ?
C5 C4 H4B 108.1 . . ?
C5 C4 C3 116.75(11) . . ?
H4A C4 H4B 107.3 . . ?
C3 C4 H4A 108.1 . . ?
C3 C4 H4B 108.1 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 120.99(11) . . ?
C21 C20 H20 119.5 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C2 C3 C4 111.97(11) . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C36 C38 C39 112.16(11) . . ?
C36 C38 C41 109.95(10) . . ?
C41 C38 C39 108.60(11) . . ?
C40 C38 C36 108.34(10) . . ?
C40 C38 C39 108.24(11) . . ?
C40 C38 C41 109.51(12) . . ?
C30 C31 C33 109.10(11) . . ?
C32 C31 C30 109.63(11) . . ?
C32 C31 C33 109.38(11) . . ?
C34 C31 C30 112.14(10) . . ?
C34 C31 C32 108.21(11) . . ?
C34 C31 C33 108.33(11) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C1 C2 C3 113.95(12) . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C58 N2 C57 119.13(10) . . ?
C65 C66 C67 119.13(11) . . ?
C61 C66 C65 119.64(11) . . ?
C61 C66 C67 121.22(11) . . ?
C56 C55 C67 119.43(10) . . ?
C54 C55 C67 123.03(11) . . ?
C54 C55 C56 117.52(10) . . ?
C66 C65 C65 121.19(13) . 2_766 ?
C66 C65 C64 120.29(11) . . ?
C65 C65 C64 118.51(13) 2_766 . ?
C56 C60 C61 119.23(11) . . ?
C59 C60 C61 123.02(11) . . ?
C59 C60 C56 117.74(11) . . ?
N2 C57 C56 122.21(11) . . ?
N2 C57 C52 117.80(10) . . ?
C56 C57 C52 119.98(11) . . ?
C66 C67 C55 118.80(10) . . ?
C68 C67 C66 118.74(11) . . ?
C68 C67 C55 122.41(11) . . ?
C66 C61 C60 119.76(10) . . ?
C62 C61 C66 118.68(11) . . ?
C62 C61 C60 121.55(11) . . ?
C55 C56 C60 121.34(10) . . ?
C55 C56 C57 120.78(11) . . ?
C57 C56 C60 117.88(11) . . ?
C55 C54 H54 119.1 . . ?
C55 C54 C53 121.78(11) . . ?
C53 C54 H54 119.1 . . ?
C49 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C47 C48 C49 120.98(11) . . ?
N2 C58 C69 115.48(10) . . ?
N2 C58 C59 122.22(11) . . ?
C59 C58 C69 122.30(11) . . ?
C48 C49 C52 123.57(11) . . ?
C48 C49 C50 117.29(11) . . ?
C50 C49 C52 119.12(11) . . ?
C54 C53 H53 118.5 . . ?
C52 C53 C54 122.90(11) . . ?
C52 C53 H53 118.5 . . ?
C57 C52 C49 123.09(11) . . ?
C53 C52 C57 116.98(10) . . ?
C53 C52 C49 119.92(11) . . ?
C69 C70 H70 119.4 . . ?
C71 C70 H70 119.4 . . ?
C71 C70 C69 121.15(11) . . ?
C67 C68 H68 118.6 . . ?
C67 C68 C64 122.82(11) . 2_766 ?
C64 C68 H68 118.6 2_766 . ?
C70 C69 C58 122.66(11) . . ?
C74 C69 C58 118.45(11) . . ?
C74 C69 C70 118.90(11) . . ?
C61 C62 H62 119.1 . . ?
C63 C62 C61 121.76(11) . . ?
C63 C62 H62 119.1 . . ?
C60 C59 C58 120.72(11) . . ?
C60 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?
C48 C47 H47 119.1 . . ?
C48 C47 C46 121.74(12) . . ?
C46 C47 H47 119.1 . . ?
C50 C51 H51 119.3 . . ?
C50 C51 C46 121.38(11) . . ?
C46 C51 H51 119.3 . . ?
C62 C63 H63 119.5 . . ?
C62 C63 C64 121.10(11) . . ?
C64 C63 H63 119.5 . . ?
C49 C50 H50 119.3 . . ?
C51 C50 C49 121.46(12) . . ?
C51 C50 H50 119.3 . . ?
C68 C64 C65 119.54(11) 2_766 . ?
C63 C64 C65 118.51(11) . . ?
C63 C64 C68 121.93(11) . 2_766 ?
C70 C71 C72 118.16(11) . . ?
C70 C71 C75 122.51(11) . . ?
C72 C71 C75 119.31(11) . . ?
C71 C72 H72 118.9 . . ?
C73 C72 C71 122.26(11) . . ?
C73 C72 H72 118.9 . . ?
C69 C74 H74 119.2 . . ?
C69 C74 C73 121.53(11) . . ?
C73 C74 H74 119.2 . . ?
C47 C46 C45 122.54(11) . . ?
C51 C46 C47 117.10(11) . . ?
C51 C46 C45 120.30(11) . . ?
C72 C73 C74 117.98(11) . . ?
C72 C73 C79 123.37(11) . . ?
C74 C73 C79 118.65(11) . . ?
C46 C45 H45A 108.2 . . ?
C46 C45 H45B 108.2 . . ?
C46 C45 C44 116.48(11) . . ?
H45A C45 H45B 107.3 . . ?
C44 C45 H45A 108.2 . . ?
C44 C45 H45B 108.2 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
C71 C75 C76 108.50(12) . . ?
C77 C75 C71 110.35(11) . . ?
C77 C75 C76 108.97(12) . . ?
C78 C75 C71 112.08(11) . . ?
C78 C75 C77 107.62(12) . . ?
C78 C75 C76 109.27(12) . . ?
C73 C79 C81 108.96(11) . . ?
C73 C79 C80 111.87(11) . . ?
C73 C79 C82 109.17(11) . . ?
C80 C79 C81 108.97(11) . . ?
C80 C79 C82 108.60(12) . . ?
C82 C79 C81 109.24(13) . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C45 C44 H44A 109.2 . . ?
C45 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C43 C44 C45 111.96(12) . . ?
C43 C44 H44A 109.2 . . ?
C43 C44 H44B 109.2 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C44 C43 H43A 108.9 . . ?
C44 C43 H43B 108.9 . . ?
C44 C43 C42 113.40(13) . . ?
H43A C43 H43B 107.7 . . ?
C42 C43 H43A 108.9 . . ?
C42 C43 H43B 108.9 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
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 C26 1.3600(15) . ?
N1 C25 1.3266(16) . ?
C17 C18 1.4223(16) . ?
C17 C15 1.4453(16) . ?
C17 C22 1.4123(16) . ?
C18 C18 1.428(2) 2_676 ?
C18 C19 1.4189(16) . ?
C23 C22 1.4705(16) . ?
C23 C27 1.4281(16) . ?
C23 C24 1.3813(16) . ?
C26 C27 1.4280(16) . ?
C26 C11 1.4368(16) . ?
C15 C14 1.4698(16) . ?
C15 C16 1.3710(16) . ?
C22 C21 1.4056(17) . ?
C27 C14 1.4247(16) . ?
C25 C24 1.4104(16) . ?
C25 C28 1.4961(16) . ?
C14 C13 1.3836(17) . ?
C9 H9 0.9500 . ?
C9 C8 1.3991(17) . ?
C9 C10 1.3851(17) . ?
C11 C8 1.4879(16) . ?
C11 C12 1.3842(17) . ?
C29 H29 0.9500 . ?
C29 C28 1.4028(17) . ?
C29 C30 1.3898(17) . ?
C24 H24 0.9500 . ?
C28 C37 1.3920(16) . ?
C37 H37 0.9500 . ?
C37 C36 1.3982(17) . ?
C8 C7 1.4007(17) . ?
C19 C16 1.4195(16) 2_676 ?
C19 C20 1.4045(17) . ?
C21 H21 0.9500 . ?
C21 C20 1.3739(17) . ?
C16 H16 0.9500 . ?
C10 H10 0.9500 . ?
C10 C5 1.3905(18) . ?
C35 H35 0.9500 . ?
C35 C30 1.3975(17) . ?
C35 C36 1.3874(18) . ?
C30 C31 1.5357(17) . ?
C36 C38 1.5313(16) . ?
C7 H7 0.9500 . ?
C7 C6 1.3849(17) . ?
C13 H13 0.9500 . ?
C13 C12 1.3935(17) . ?
C5 C6 1.3948(18) . ?
C5 C4 1.5131(16) . ?
C12 H12 0.9500 . ?
C6 H6 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.5261(18) . ?
C20 H20 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.5252(17) . ?
C38 C39 1.5323(18) . ?
C38 C41 1.5316(19) . ?
C38 C40 1.531(2) . ?
C31 C32 1.5346(19) . ?
C31 C34 1.5298(17) . ?
C31 C33 1.537(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.518(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N2 C57 1.3582(15) . ?
N2 C58 1.3254(16) . ?
C66 C65 1.4207(17) . ?
C66 C67 1.4464(16) . ?
C66 C61 1.4094(17) . ?
C55 C67 1.4665(16) . ?
C55 C56 1.4241(16) . ?
C55 C54 1.3852(17) . ?
C65 C65 1.421(2) 2_766 ?
C65 C64 1.4225(17) . ?
C60 C61 1.4672(16) . ?
C60 C56 1.4274(17) . ?
C60 C59 1.3796(17) . ?
C57 C56 1.4258(16) . ?
C57 C52 1.4371(16) . ?
C67 C68 1.3725(16) . ?
C61 C62 1.4094(17) . ?
C54 H54 0.9500 . ?
C54 C53 1.3922(16) . ?
C48 H48 0.9500 . ?
C48 C49 1.3959(17) . ?
C48 C47 1.3874(16) . ?
C58 C69 1.4916(16) . ?
C58 C59 1.4076(16) . ?
C49 C52 1.4845(16) . ?
C49 C50 1.3969(17) . ?
C53 H53 0.9500 . ?
C53 C52 1.3831(17) . ?
C70 H70 0.9500 . ?
C70 C69 1.4004(17) . ?
C70 C71 1.3872(17) . ?
C68 H68 0.9500 . ?
C68 C64 1.4151(16) 2_766 ?
C69 C74 1.3884(17) . ?
C62 H62 0.9500 . ?
C62 C63 1.3697(17) . ?
C59 H59 0.9500 . ?
C47 H47 0.9500 . ?
C47 C46 1.3949(18) . ?
C51 H51 0.9500 . ?
C51 C50 1.3850(17) . ?
C51 C46 1.3937(18) . ?
C63 H63 0.9500 . ?
C63 C64 1.4009(17) . ?
C50 H50 0.9500 . ?
C71 C72 1.3990(17) . ?
C71 C75 1.5358(17) . ?
C72 H72 0.9500 . ?
C72 C73 1.3875(18) . ?
C74 H74 0.9500 . ?
C74 C73 1.3946(17) . ?
C46 C45 1.5130(16) . ?
C73 C79 1.5310(16) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C44 1.5234(19) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77 C75 1.5356(19) . ?
C75 C76 1.537(2) . ?
C75 C78 1.5309(19) . ?
C79 C81 1.536(2) . ?
C79 C80 1.5311(18) . ?
C79 C82 1.534(2) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.5223(17) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.524(2) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
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 C26 C27 C23 -3.60(17) . . . . ?
N1 C26 C27 C14 177.00(11) . . . . ?
N1 C26 C11 C8 3.34(18) . . . . ?
N1 C26 C11 C12 -178.08(11) . . . . ?
N1 C25 C24 C23 -3.67(19) . . . . ?
N1 C25 C28 C29 170.12(11) . . . . ?
N1 C25 C28 C37 -6.45(17) . . . . ?
C17 C18 C19 C16 179.58(11) . . . 2_676 ?
C17 C18 C19 C20 -0.49(17) . . . . ?
C17 C15 C14 C27 -4.36(17) . . . . ?
C17 C15 C14 C13 176.37(12) . . . . ?
C17 C15 C16 C19 -0.35(19) . . . 2_676 ?
C17 C22 C21 C20 -1.75(19) . . . . ?
C18 C17 C15 C14 -179.44(10) . . . . ?
C18 C17 C15 C16 0.75(17) . . . . ?
C18 C17 C22 C23 -176.36(10) . . . . ?
C18 C17 C22 C21 1.98(17) . . . . ?
C18 C18 C19 C16 0.0(2) 2_676 . . 2_676 ?
C18 C18 C19 C20 179.90(14) 2_676 . . . ?
C18 C19 C20 C21 0.77(19) . . . . ?
C23 C22 C21 C20 176.56(12) . . . . ?
C23 C27 C14 C15 3.40(17) . . . . ?
C23 C27 C14 C13 -177.28(11) . . . . ?
C26 N1 C25 C24 2.89(18) . . . . ?
C26 N1 C25 C28 -175.56(10) . . . . ?
C26 C27 C14 C15 -177.21(10) . . . . ?
C26 C27 C14 C13 2.10(17) . . . . ?
C26 C11 C8 C9 141.15(12) . . . . ?
C26 C11 C8 C7 -40.66(18) . . . . ?
C26 C11 C12 C13 -0.04(19) . . . . ?
C15 C17 C18 C18 -0.8(2) . . . 2_676 ?
C15 C17 C18 C19 179.62(11) . . . . ?
C15 C17 C22 C23 3.12(17) . . . . ?
C15 C17 C22 C21 -178.54(11) . . . . ?
C15 C14 C13 C12 179.39(11) . . . . ?
C22 C17 C18 C18 178.70(13) . . . 2_676 ?
C22 C17 C18 C19 -0.89(17) . . . . ?
C22 C17 C15 C14 1.08(17) . . . . ?
C22 C17 C15 C16 -178.73(11) . . . . ?
C22 C23 C27 C26 -178.59(10) . . . . ?
C22 C23 C27 C14 0.81(17) . . . . ?
C22 C23 C24 C25 -177.95(11) . . . . ?
C22 C21 C20 C19 0.4(2) . . . . ?
C27 C23 C22 C17 -4.10(17) . . . . ?
C27 C23 C22 C21 177.60(12) . . . . ?
C27 C23 C24 C25 0.67(17) . . . . ?
C27 C26 C11 C8 -176.37(11) . . . . ?
C27 C26 C11 C12 2.21(17) . . . . ?
C27 C14 C13 C12 0.10(19) . . . . ?
C25 N1 C26 C27 0.78(17) . . . . ?
C25 N1 C26 C11 -178.92(11) . . . . ?
C25 C28 C37 C36 175.82(11) . . . . ?
C14 C15 C16 C19 179.85(11) . . . 2_676 ?
C14 C13 C12 C11 -1.2(2) . . . . ?
C9 C8 C7 C6 0.63(19) . . . . ?
C9 C10 C5 C6 0.30(18) . . . . ?
C9 C10 C5 C4 -177.87(11) . . . . ?
C11 C26 C27 C23 176.10(11) . . . . ?
C11 C26 C27 C14 -3.30(17) . . . . ?
C11 C8 C7 C6 -177.60(12) . . . . ?
C29 C28 C37 C36 -0.87(18) . . . . ?
C29 C30 C31 C32 121.48(13) . . . . ?
C29 C30 C31 C34 1.26(18) . . . . ?
C29 C30 C31 C33 -118.76(14) . . . . ?
C24 C23 C22 C17 174.50(11) . . . . ?
C24 C23 C22 C21 -3.79(18) . . . . ?
C24 C23 C27 C26 2.73(16) . . . . ?
C24 C23 C27 C14 -177.87(11) . . . . ?
C24 C25 C28 C29 -8.32(18) . . . . ?
C24 C25 C28 C37 175.10(11) . . . . ?
C28 C25 C24 C23 174.68(11) . . . . ?
C28 C29 C30 C35 -0.12(19) . . . . ?
C28 C29 C30 C31 178.05(12) . . . . ?
C28 C37 C36 C35 0.95(19) . . . . ?
C28 C37 C36 C38 -175.72(11) . . . . ?
C37 C36 C38 C39 -175.08(12) . . . . ?
C37 C36 C38 C41 -54.14(16) . . . . ?
C37 C36 C38 C40 65.50(15) . . . . ?
C8 C9 C10 C5 -0.51(18) . . . . ?
C8 C11 C12 C13 178.61(12) . . . . ?
C8 C7 C6 C5 -0.9(2) . . . . ?
C16 C15 C14 C27 175.45(11) . . . . ?
C16 C15 C14 C13 -3.83(19) . . . . ?
C16 C19 C20 C21 -179.30(12) 2_676 . . . ?
C10 C9 C8 C11 178.36(11) . . . . ?
C10 C9 C8 C7 0.04(18) . . . . ?
C10 C5 C6 C7 0.38(19) . . . . ?
C10 C5 C4 C3 -139.98(13) . . . . ?
C35 C30 C31 C32 -60.35(15) . . . . ?
C35 C30 C31 C34 179.42(11) . . . . ?
C35 C30 C31 C33 59.40(16) . . . . ?
C35 C36 C38 C39 8.40(18) . . . . ?
C35 C36 C38 C41 129.34(13) . . . . ?
C35 C36 C38 C40 -111.01(14) . . . . ?
C30 C29 C28 C25 -176.11(11) . . . . ?
C30 C29 C28 C37 0.44(19) . . . . ?
C30 C35 C36 C37 -0.62(19) . . . . ?
C30 C35 C36 C38 175.95(12) . . . . ?
C36 C35 C30 C29 0.22(19) . . . . ?
C36 C35 C30 C31 -178.05(12) . . . . ?
C5 C4 C3 C2 -179.27(11) . . . . ?
C12 C11 C8 C9 -37.41(17) . . . . ?
C12 C11 C8 C7 140.79(13) . . . . ?
C6 C5 C4 C3 41.96(18) . . . . ?
C4 C5 C6 C7 178.50(12) . . . . ?
C4 C3 C2 C1 -177.45(12) . . . . ?
N2 C57 C56 C55 -178.90(11) . . . . ?
N2 C57 C56 C60 1.99(17) . . . . ?
N2 C57 C52 C49 -2.32(17) . . . . ?
N2 C57 C52 C53 178.78(11) . . . . ?
N2 C58 C69 C70 178.79(12) . . . . ?
N2 C58 C69 C74 -1.13(17) . . . . ?
N2 C58 C59 C60 1.46(19) . . . . ?
C66 C65 C64 C68 -179.50(11) . . . 2_766 ?
C66 C65 C64 C63 -0.77(17) . . . . ?
C66 C67 C68 C64 2.18(18) . . . 2_766 ?
C66 C61 C62 C63 -1.12(19) . . . . ?
C55 C67 C68 C64 -175.28(11) . . . 2_766 ?
C55 C54 C53 C52 0.71(19) . . . . ?
C65 C66 C67 C55 174.94(10) . . . . ?
C65 C66 C67 C68 -2.61(17) . . . . ?
C65 C66 C61 C60 -178.81(10) . . . . ?
C65 C66 C61 C62 -0.06(17) . . . . ?
C65 C65 C64 C68 1.1(2) 2_766 . . 2_766 ?
C65 C65 C64 C63 179.86(13) 2_766 . . . ?
C60 C61 C62 C63 177.60(12) . . . . ?
C57 N2 C58 C69 178.11(10) . . . . ?
C57 N2 C58 C59 -2.82(18) . . . . ?
C67 C66 C65 C65 1.2(2) . . . 2_766 ?
C67 C66 C65 C64 -178.12(11) . . . . ?
C67 C66 C61 C60 0.28(17) . . . . ?
C67 C66 C61 C62 179.03(11) . . . . ?
C67 C55 C56 C60 -0.65(17) . . . . ?
C67 C55 C56 C57 -179.73(10) . . . . ?
C67 C55 C54 C53 177.98(11) . . . . ?
C61 C66 C65 C65 -179.66(13) . . . 2_766 ?
C61 C66 C65 C64 0.98(17) . . . . ?
C61 C66 C67 C55 -4.15(17) . . . . ?
C61 C66 C67 C68 178.30(11) . . . . ?
C61 C60 C56 C55 -3.25(17) . . . . ?
C61 C60 C56 C57 175.86(10) . . . . ?
C61 C60 C59 C58 -177.40(11) . . . . ?
C61 C62 C63 C64 1.4(2) . . . . ?
C56 C55 C67 C66 4.33(16) . . . . ?
C56 C55 C67 C68 -178.21(11) . . . . ?
C56 C55 C54 C53 -0.83(18) . . . . ?
C56 C60 C61 C66 3.45(17) . . . . ?
C56 C60 C61 C62 -175.27(12) . . . . ?
C56 C60 C59 C58 1.66(18) . . . . ?
C56 C57 C52 C49 176.16(11) . . . . ?
C56 C57 C52 C53 -2.74(17) . . . . ?
C54 C55 C67 C66 -174.46(11) . . . . ?
C54 C55 C67 C68 3.00(18) . . . . ?
C54 C55 C56 C60 178.21(11) . . . . ?
C54 C55 C56 C57 -0.87(17) . . . . ?
C54 C53 C52 C57 1.10(18) . . . . ?
C54 C53 C52 C49 -177.84(11) . . . . ?
C48 C49 C52 C57 41.44(18) . . . . ?
C48 C49 C52 C53 -139.70(13) . . . . ?
C48 C49 C50 C51 1.82(18) . . . . ?
C48 C47 C46 C51 1.93(18) . . . . ?
C48 C47 C46 C45 -175.26(12) . . . . ?
C58 N2 C57 C56 1.06(18) . . . . ?
C58 N2 C57 C52 179.50(11) . . . . ?
C58 C69 C74 C73 -179.78(11) . . . . ?
C49 C48 C47 C46 -0.52(19) . . . . ?
C52 C57 C56 C55 2.69(17) . . . . ?
C52 C57 C56 C60 -176.42(11) . . . . ?
C52 C49 C50 C51 -176.44(11) . . . . ?
C70 C69 C74 C73 0.29(19) . . . . ?
C70 C71 C72 C73 -0.24(19) . . . . ?
C70 C71 C75 C77 127.25(13) . . . . ?
C70 C71 C75 C76 -113.43(14) . . . . ?
C70 C71 C75 C78 7.32(19) . . . . ?
C69 C58 C59 C60 -179.53(11) . . . . ?
C69 C70 C71 C72 -0.93(19) . . . . ?
C69 C70 C71 C75 177.09(12) . . . . ?
C69 C74 C73 C72 -1.40(19) . . . . ?
C69 C74 C73 C79 179.04(12) . . . . ?
C62 C63 C64 C65 -0.40(18) . . . . ?
C62 C63 C64 C68 178.30(12) . . . 2_766 ?
C59 C60 C61 C66 -177.51(11) . . . . ?
C59 C60 C61 C62 3.78(18) . . . . ?
C59 C60 C56 C55 177.66(11) . . . . ?
C59 C60 C56 C57 -3.23(17) . . . . ?
C59 C58 C69 C70 -0.28(19) . . . . ?
C59 C58 C69 C74 179.80(12) . . . . ?
C47 C48 C49 C52 176.80(11) . . . . ?
C47 C48 C49 C50 -1.37(18) . . . . ?
C47 C46 C45 C44 -33.39(18) . . . . ?
C51 C46 C45 C44 149.50(12) . . . . ?
C50 C49 C52 C57 -140.43(12) . . . . ?
C50 C49 C52 C53 38.44(17) . . . . ?
C50 C51 C46 C47 -1.48(19) . . . . ?
C50 C51 C46 C45 175.78(12) . . . . ?
C71 C70 C69 C58 -179.02(12) . . . . ?
C71 C70 C69 C74 0.9(2) . . . . ?
C71 C72 C73 C74 1.38(19) . . . . ?
C71 C72 C73 C79 -179.08(12) . . . . ?
C72 C71 C75 C77 -54.76(16) . . . . ?
C72 C71 C75 C76 64.56(16) . . . . ?
C72 C71 C75 C78 -174.68(12) . . . . ?
C72 C73 C79 C81 121.97(14) . . . . ?
C72 C73 C79 C80 1.42(18) . . . . ?
C72 C73 C79 C82 -118.80(15) . . . . ?
C74 C73 C79 C81 -58.49(15) . . . . ?
C74 C73 C79 C80 -179.04(12) . . . . ?
C74 C73 C79 C82 60.73(16) . . . . ?
C46 C51 C50 C49 -0.40(19) . . . . ?
C46 C45 C44 C43 -176.20(11) . . . . ?
C45 C44 C43 C42 -176.27(12) . . . . ?
C75 C71 C72 C73 -178.32(12) . . . . ?
