#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/28/7122800.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_7122800
loop_
_publ_author_name
'Yonekawa, Izumi'
'Mutoh, Katsuya'
'Abe, Jiro'
_publ_section_title
;
 Visible light intensity dependent negative photochromism of a
 binaphthyl-bridged phenoxyl-imidazolyl radical complex.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/c8cc09591d
_journal_year                    2019
_chemical_formula_moiety         'C94 H86 N4 O2, 3.75(C6 H14)'
_chemical_formula_sum            'C116.5 H138.5 N4 O2'
_chemical_formula_weight         1626.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-01-04 deposited with the CCDC.
2019-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.803(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5774(13)
_cell_length_b                   19.6323(13)
_cell_length_c                   29.878(3)
_cell_measurement_reflns_used    9671
_cell_measurement_temperature    103
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.34
_cell_volume                     9920.7(14)
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker SMART APEXII'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'XSHELL V6.3.1 (Bruker AXS)'
_computing_publication_material  'Generate Report (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      103
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            58478
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.19
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3526
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.688
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1175
_refine_ls_number_reflns         17505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0839
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2525
_refine_ls_wR_factor_ref         0.2867
_reflns_number_gt                12088
_reflns_number_total             17505
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc09591d3.cif
_cod_data_source_block           181226_yone
_cod_original_cell_volume        9920.7(13)
_cod_original_formula_sum        'C116.50 H138.50 N4 O2'
_cod_database_code               7122800
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.99807(16) 0.23247(11) 0.24140(8) 0.0367(6) Uani d . . . 1.0 . .
O O2 0.57909(17) 0.23706(12) 0.33018(10) 0.0471(7) Uani d . . . 1.0 . .
N N1 0.71877(15) 0.31848(12) 0.02297(9) 0.0196(6) Uani d . . . 1.0 . .
N N2 0.77132(14) 0.40380(11) 0.07173(8) 0.0158(5) Uani d . . . 1.0 . .
N N3 0.40121(14) 0.40748(12) 0.15322(9) 0.0177(5) Uani d . . . 1.0 . .
N N4 0.35630(14) 0.31993(12) 0.10436(9) 0.0189(6) Uani d . . . 1.0 . .
C C1 1.0396(2) 0.19331(17) 0.15272(14) 0.0346(8) Uani d . . . 1.0 . .
H H1A 1.0655 0.2296 0.1398 0.052 Uiso calc U . R 1.0 . .
H H1B 1.0472 0.1497 0.1386 0.052 Uiso calc U . R 1.0 . .
H H1C 1.0628 0.1909 0.1865 0.052 Uiso calc U . R 1.0 . .
C C2 0.9504(2) 0.20866(15) 0.14223(11) 0.0261(7) Uani d . . . 1.0 . .
C C3 0.9189(3) 0.21374(18) 0.08931(13) 0.0419(10) Uani d . . . 1.0 . .
H H3A 0.862 0.2231 0.081 0.063 Uiso calc U . R 1.0 . .
H H3B 0.9284 0.1707 0.0752 0.063 Uiso calc U . R 1.0 . .
H H3C 0.946 0.2507 0.0779 0.063 Uiso calc U . R 1.0 . .
C C4 0.9076(2) 0.14935(16) 0.15847(13) 0.0324(8) Uani d . . . 1.0 . .
H H4A 0.9274 0.1444 0.1923 0.049 Uiso calc U . R 1.0 . .
H H4B 0.9173 0.1072 0.1434 0.049 Uiso calc U . R 1.0 . .
H H4C 0.8507 0.1586 0.1501 0.049 Uiso calc U . R 1.0 . .
C C5 1.0411(2) 0.33963(18) 0.31718(13) 0.0360(9) Uani d . . . 1.0 . .
H H5A 1.0668 0.3805 0.3094 0.054 Uiso calc U . R 1.0 . .
H H5B 1.0644 0.299 0.3071 0.054 Uiso calc U . R 1.0 . .
H H5C 1.0486 0.3378 0.3509 0.054 Uiso calc U . R 1.0 . .
C C6 0.9523(2) 0.34214(16) 0.29236(11) 0.0269(7) Uani d . . . 1.0 . .
C C7 0.9094(2) 0.28112(17) 0.30709(13) 0.0364(9) Uani d . . . 1.0 . .
H H7A 0.915 0.2835 0.3406 0.055 Uiso calc U . R 1.0 . .
H H7B 0.9328 0.2386 0.2999 0.055 Uiso calc U . R 1.0 . .
H H7C 0.8533 0.2825 0.2901 0.055 Uiso calc U . R 1.0 . .
C C8 0.9184(2) 0.40716(17) 0.30788(12) 0.0367(9) Uani d . . . 1.0 . .
H H8A 0.9452 0.447 0.2995 0.055 Uiso calc U . R 1.0 . .
H H8B 0.9265 0.4061 0.3417 0.055 Uiso calc U . R 1.0 . .
H H8C 0.8616 0.41 0.2924 0.055 Uiso calc U . R 1.0 . .
C C9 0.94024(18) 0.34123(15) 0.23971(11) 0.0217(7) Uani d . . . 1.0 . .
C C10 0.96081(19) 0.27913(15) 0.21740(11) 0.0244(7) Uani d . . . 1.0 . .
C C11 0.93662(19) 0.27500(15) 0.16596(11) 0.0218(7) Uani d . . . 1.0 . .
C C12 0.90400(18) 0.33000(14) 0.14159(11) 0.0204(7) Uani d . . . 1.0 . .
H H12 0.885 0.326 0.1087 0.024 Uiso calc U . R 1.0 . .
C C13 0.89612(17) 0.39515(14) 0.16254(10) 0.0175(6) Uani d . . . 1.0 . .
C C14 0.91313(17) 0.39585(15) 0.21287(11) 0.0195(6) Uani d . . . 1.0 . .
H H14 0.9047 0.4369 0.2276 0.023 Uiso calc U . R 1.0 . .
C C15 0.87572(17) 0.45452(14) 0.13723(10) 0.0172(6) Uani d . . . 1.0 . .
C C16 0.89509(17) 0.51988(15) 0.15936(11) 0.0197(6) Uani d . . . 1.0 . .
H H16 0.923 0.5207 0.1914 0.024 Uiso calc U . R 1.0 . .
C C17 0.87601(18) 0.57984(15) 0.13739(11) 0.0226(7) Uani d . . . 1.0 . .
H H17 0.8951 0.6207 0.1536 0.027 Uiso calc U . R 1.0 . .
C C18 0.82726(18) 0.58397(15) 0.08981(11) 0.0210(7) Uani d . . . 1.0 . .
C C19 0.80372(17) 0.52380(15) 0.06482(11) 0.0188(6) Uani d . . . 1.0 . .
C C20 0.83675(17) 0.45441(14) 0.08470(10) 0.0175(6) Uani d . . . 1.0 . .
C C21 0.7998(2) 0.64688(16) 0.06990(12) 0.0288(8) Uani d . . . 1.0 . .
H H21 0.8174 0.6877 0.0865 0.035 Uiso calc U . R 1.0 . .
C C22 0.7477(2) 0.64987(16) 0.02649(12) 0.0304(8) Uani d . . . 1.0 . .
H H22 0.7292 0.6927 0.0132 0.037 Uiso calc U . R 1.0 . .
C C23 0.72215(19) 0.59073(16) 0.00213(12) 0.0266(7) Uani d . . . 1.0 . .
H H23 0.6853 0.593 -0.0277 0.032 Uiso calc U . R 1.0 . .
C C24 0.74998(18) 0.52777(16) 0.02109(11) 0.0218(7) Uani d . . . 1.0 . .
H H24 0.7322 0.4873 0.004 0.026 Uiso calc U . R 1.0 . .
C C25 0.89036(18) 0.42631(14) 0.05541(10) 0.0182(6) Uani d . . . 1.0 . .
C C26 0.85257(18) 0.37435(14) 0.02667(10) 0.0192(6) Uani d . . . 1.0 . .
C C27 0.88749(18) 0.34059(15) -0.00490(11) 0.0216(7) Uani d . . . 1.0 . .
H H27 0.8598 0.306 -0.0251 0.026 Uiso calc U . R 1.0 . .
C C28 0.96138(19) 0.35922(16) -0.00525(11) 0.0248(7) Uani d . . . 1.0 . .
H H28 0.9855 0.3374 -0.0262 0.03 Uiso calc U . R 1.0 . .
C C29 1.00401(18) 0.41063(15) 0.02496(11) 0.0218(7) Uani d . . . 1.0 . .
C C30 0.96872(18) 0.44579(15) 0.05623(11) 0.0200(7) Uani d . . . 1.0 . .
C C31 1.08209(19) 0.42766(17) 0.02501(12) 0.0284(8) Uani d . . . 1.0 . .
H H31 1.1061 0.405 0.0043 0.034 Uiso calc U . R 1.0 . .
C C32 1.1233(2) 0.47606(18) 0.05432(12) 0.0292(8) Uani d . . . 1.0 . .
H H32 1.1759 0.4866 0.0539 0.035 Uiso calc U . R 1.0 . .
C C33 1.0891(2) 0.51050(17) 0.08508(12) 0.0291(8) Uani d . . . 1.0 . .
H H33 1.1187 0.5439 0.1055 0.035 Uiso calc U . R 1.0 . .
C C34 1.01313(18) 0.49619(16) 0.08582(11) 0.0241(7) Uani d . . . 1.0 . .
H H34 0.9902 0.5204 0.1064 0.029 Uiso calc U . R 1.0 . .
C C35 0.77870(17) 0.36066(14) 0.03724(10) 0.0169(6) Uani d . . . 1.0 . .
C C36 0.66914(18) 0.33708(14) 0.04983(10) 0.0185(6) Uani d . . . 1.0 . .
C C37 0.69916(17) 0.39071(14) 0.07963(10) 0.0160(6) Uani d . . . 1.0 . .
C C38 0.65720(17) 0.42162(14) 0.10938(10) 0.0173(6) Uani d . . . 1.0 . .
C C39 0.68574(18) 0.47599(14) 0.13907(10) 0.0186(6) Uani d . . . 1.0 . .
H H39 0.7363 0.4942 0.1402 0.022 Uiso calc U . R 1.0 . .
C C40 0.64285(17) 0.50469(14) 0.16724(10) 0.0185(6) Uani d . . . 1.0 . .
C C41 0.56819(17) 0.47837(14) 0.16481(10) 0.0187(6) Uani d . . . 1.0 . .
H H41 0.5377 0.4983 0.1832 0.022 Uiso calc U . R 1.0 . .
C C42 0.53709(17) 0.42336(14) 0.13591(10) 0.0162(6) Uani d . . . 1.0 . .
C C43 0.58096(17) 0.39316(14) 0.10726(10) 0.0165(6) Uani d . . . 1.0 . .
C C44 0.55101(17) 0.33627(14) 0.07728(10) 0.0171(6) Uani d . . . 1.0 . .
C C45 0.59434(17) 0.30649(14) 0.04844(10) 0.0170(6) Uani d . . . 1.0 . .
C C46 0.56390(18) 0.25132(14) 0.02004(11) 0.0209(7) Uani d . . . 1.0 . .
H H46 0.5941 0.2324 0.0012 0.025 Uiso calc U . R 1.0 . .
C C47 0.49068(18) 0.22294(15) 0.01832(10) 0.0211(7) Uani d . . . 1.0 . .
C C48 0.44745(18) 0.25217(14) 0.04602(10) 0.0202(7) Uani d . . . 1.0 . .
H H48 0.397 0.2339 0.0452 0.024 Uiso calc U . R 1.0 . .
C C49 0.47592(17) 0.30719(14) 0.07487(10) 0.0179(6) Uani d . . . 1.0 . .
C C50 0.43148(17) 0.33842(14) 0.10304(10) 0.0187(6) Uani d . . . 1.0 . .
C C51 0.46101(17) 0.39354(14) 0.13223(10) 0.0164(6) Uani d . . . 1.0 . .
C C52 0.34081(17) 0.36293(14) 0.13460(11) 0.0198(7) Uani d . . . 1.0 . .
C C53 0.27610(18) 0.37691(15) 0.15395(11) 0.0213(7) Uani d . . . 1.0 . .
C C54 0.20114(19) 0.34452(16) 0.14490(12) 0.0271(7) Uani d . . . 1.0 . .
H H54 0.1875 0.308 0.1234 0.033 Uiso calc U . R 1.0 . .
C C55 0.1495(2) 0.36771(17) 0.16817(13) 0.0315(8) Uani d . . . 1.0 . .
H H55 0.0984 0.3478 0.1618 0.038 Uiso calc U . R 1.0 . .
C C56 0.1699(2) 0.42082(16) 0.20169(13) 0.0291(8) Uani d . . . 1.0 . .
C C57 0.1165(2) 0.44188(18) 0.22672(14) 0.0362(9) Uani d . . . 1.0 . .
H H57 0.0658 0.4213 0.2203 0.043 Uiso calc U . R 1.0 . .
C C58 0.1364(2) 0.49075(18) 0.25960(15) 0.0401(9) Uani d . . . 1.0 . .
H H58 0.1 0.5038 0.2764 0.048 Uiso calc U . R 1.0 . .
C C59 0.2108(2) 0.52246(18) 0.26911(14) 0.0353(9) Uani d . . . 1.0 . .
H H59 0.2243 0.5566 0.2925 0.042 Uiso calc U . R 1.0 . .
C C60 0.2636(2) 0.50481(16) 0.24519(12) 0.0283(8) Uani d . . . 1.0 . .
H H60 0.3133 0.5273 0.2517 0.034 Uiso calc U . R 1.0 . .
C C61 0.24548(18) 0.45347(15) 0.21087(12) 0.0241(7) Uani d . . . 1.0 . .
C C62 0.29739(18) 0.42961(15) 0.18507(11) 0.0214(7) Uani d . . . 1.0 . .
C C63 0.37933(17) 0.45839(14) 0.18431(10) 0.0179(6) Uani d . . . 1.0 . .
C C64 0.43923(18) 0.46151(14) 0.23272(11) 0.0192(6) Uani d . . . 1.0 . .
C C65 0.45791(18) 0.52819(15) 0.25261(11) 0.0222(7) Uani d . . . 1.0 . .
H H65 0.4901 0.5312 0.2837 0.027 Uiso calc U . R 1.0 . .
C C66 0.43260(19) 0.58635(15) 0.22987(11) 0.0220(7) Uani d . . . 1.0 . .
H H66 0.4453 0.6283 0.2461 0.026 Uiso calc U . R 1.0 . .
C C67 0.38725(19) 0.58772(15) 0.18223(11) 0.0231(7) Uani d . . . 1.0 . .
C C68 0.3673(2) 0.64983(17) 0.15840(13) 0.0329(8) Uani d . . . 1.0 . .
H H68 0.383 0.6915 0.1744 0.04 Uiso calc U . R 1.0 . .
C C69 0.3257(2) 0.65108(17) 0.11248(13) 0.0386(9) Uani d . . . 1.0 . .
H H69 0.312 0.6932 0.0967 0.046 Uiso calc U . R 1.0 . .
C C70 0.3040(2) 0.58996(17) 0.08934(13) 0.0341(8) Uani d . . . 1.0 . .
H H70 0.2754 0.5904 0.0574 0.041 Uiso calc U . R 1.0 . .
C C71 0.32304(19) 0.52865(16) 0.11183(11) 0.0252(7) Uani d . . . 1.0 . .
H H71 0.3079 0.4873 0.0953 0.03 Uiso calc U . R 1.0 . .
C C72 0.36421(17) 0.52686(15) 0.15851(11) 0.0198(6) Uani d . . . 1.0 . .
C C73 0.47266(18) 0.40384(15) 0.25682(11) 0.0225(7) Uani d . . . 1.0 . .
C C74 0.5400(2) 0.40929(16) 0.29694(12) 0.0272(7) Uani d . . . 1.0 . .
H H74 0.56 0.4536 0.3061 0.033 Uiso calc U . R 1.0 . .
C C75 0.5766(2) 0.35624(17) 0.32233(12) 0.0293(8) Uani d . . . 1.0 . .
C C76 0.5455(2) 0.28706(17) 0.30892(12) 0.0321(8) Uani d . . . 1.0 . .
C C77 0.4737(2) 0.27990(16) 0.26978(12) 0.0298(8) Uani d . . . 1.0 . .
C C78 0.44313(19) 0.33581(15) 0.24513(11) 0.0244(7) Uani d . . . 1.0 . .
H H78 0.3995 0.33 0.2185 0.029 Uiso calc U . R 1.0 . .
C C79 0.68044(18) 0.56316(15) 0.20040(11) 0.0223(7) Uani d . . . 1.0 . .
C C80 0.6264(2) 0.58922(16) 0.22881(12) 0.0288(8) Uani d . . . 1.0 . .
H H80A 0.617 0.5527 0.249 0.043 Uiso calc U . R 1.0 . .
H H80B 0.576 0.6038 0.2078 0.043 Uiso calc U . R 1.0 . .
H H80C 0.6516 0.6279 0.2479 0.043 Uiso calc U . R 1.0 . .
C C81 0.6992(2) 0.62329(16) 0.17192(13) 0.0309(8) Uani d . . . 1.0 . .
H H81A 0.6498 0.6422 0.1522 0.046 Uiso calc U . R 1.0 . .
H H81B 0.7321 0.6073 0.1523 0.046 Uiso calc U . R 1.0 . .
H H81C 0.7276 0.6586 0.1931 0.046 Uiso calc U . R 1.0 . .
C C82 0.75664(19) 0.53725(17) 0.23407(12) 0.0311(8) Uani d . . . 1.0 . .
H H82A 0.7806 0.5738 0.2557 0.047 Uiso calc U . R 1.0 . .
H H82B 0.7936 0.5229 0.2165 0.047 Uiso calc U . R 1.0 . .
H H82C 0.7446 0.4984 0.2516 0.047 Uiso calc U . R 1.0 . .
C C83 0.6491(2) 0.36523(19) 0.36415(13) 0.0382(9) Uani d . . . 1.0 . .
C C84 0.6723(3) 0.4410(2) 0.37257(16) 0.0561(13) Uani d . . . 1.0 . .
H H10A 0.6862 0.4593 0.3453 0.084 Uiso calc U . R 1.0 . .
H H10B 0.7179 0.445 0.4 0.084 Uiso calc U . R 1.0 . .
H H10C 0.6277 0.4666 0.3777 0.084 Uiso calc U . R 1.0 . .
C C85 0.7206(2) 0.3274(3) 0.35592(15) 0.0537(12) Uani d . . . 1.0 . .
H H85A 0.7085 0.2787 0.3517 0.08 Uiso calc U . R 1.0 . .
H H85B 0.7666 0.3339 0.3828 0.08 Uiso calc U . R 1.0 . .
H H85C 0.7324 0.3455 0.328 0.08 Uiso calc U . R 1.0 . .
C C86 0.6298(3) 0.3389(2) 0.40839(14) 0.0452(10) Uani d . . . 1.0 . .
H H86A 0.591 0.3692 0.4162 0.068 Uiso calc U . R 1.0 . .
H H86B 0.6782 0.3381 0.4342 0.068 Uiso calc U . R 1.0 . .
H H86C 0.6079 0.2928 0.4029 0.068 Uiso calc U . R 1.0 . .
C C87 0.4371(2) 0.20921(16) 0.25784(14) 0.0379(9) Uani d . . . 1.0 . .
C C88 0.3586(3) 0.21348(19) 0.21920(17) 0.0558(13) Uani d . . . 1.0 . .
H H88A 0.3685 0.2322 0.1909 0.084 Uiso calc U . R 1.0 . .
H H88B 0.3217 0.2431 0.2294 0.084 Uiso calc U . R 1.0 . .
H H88C 0.3357 0.1678 0.2128 0.084 Uiso calc U . R 1.0 . .
C C89 0.4931(3) 0.16357(17) 0.24074(15) 0.0455(10) Uani d . . . 1.0 . .
H H89A 0.502 0.1829 0.2123 0.068 Uiso calc U . R 1.0 . .
H H89B 0.4699 0.1181 0.2341 0.068 Uiso calc U . R 1.0 . .
H H89C 0.5436 0.1603 0.2648 0.068 Uiso calc U . R 1.0 . .
C C90 0.4177(3) 0.17815(18) 0.30104(15) 0.0475(11) Uani d . . . 1.0 . .
H H90A 0.3952 0.1326 0.2934 0.071 Uiso calc U . R 1.0 . .
H H90B 0.3795 0.2072 0.3104 0.071 Uiso calc U . R 1.0 . .
H H90C 0.4663 0.175 0.3266 0.071 Uiso calc U . R 1.0 . .
C C91 0.7010(3) 0.3249(2) 0.21885(16) 0.0547(12) Uani d . . . 1.0 . .
H H11C 0.651 0.3472 0.2032 0.082 Uiso calc U . R 1.0 . .
H H11D 0.7439 0.3585 0.2251 0.082 Uiso calc U . R 1.0 . .
H H11E 0.6971 0.3051 0.2483 0.082 Uiso calc U . R 1.0 . .
C C92 0.7182(3) 0.2686(2) 0.18778(16) 0.0501(11) Uani d . . . 1.0 . .
H H10F 0.7235 0.289 0.1585 0.06 Uiso calc U . R 1.0 . .
H H10G 0.7693 0.2468 0.2036 0.06 Uiso calc U . R 1.0 . .
C C93 0.6545(2) 0.2148(2) 0.17640(14) 0.0441(10) Uani d . . . 1.0 . .
H H93A 0.647 0.1968 0.2059 0.053 Uiso calc U . R 1.0 . .
H H93B 0.6042 0.2366 0.1592 0.053 Uiso calc U . R 1.0 . .
C C94 0.6709(3) 0.1559(2) 0.14801(15) 0.0475(10) Uani d . . . 1.0 . .
H H10D 0.6792 0.1739 0.1188 0.057 Uiso calc U . R 1.0 . .
H H10E 0.7207 0.1337 0.1655 0.057 Uiso calc U . R 1.0 . .
C C95 0.6069(3) 0.1027(2) 0.13591(16) 0.0524(11) Uani d . . . 1.0 . .
H H11A 0.5934 0.089 0.1647 0.063 Uiso calc U . R 1.0 . .
H H11B 0.5591 0.1232 0.1147 0.063 Uiso calc U . R 1.0 . .
C C96 0.6286(3) 0.0402(2) 0.11330(18) 0.0598(12) Uani d . . . 1.0 . .
H H10J 0.6464 0.0534 0.0862 0.09 Uiso calc U . R 1.0 . .
H H10K 0.5823 0.0104 0.1034 0.09 Uiso calc U . R 1.0 . .
H H10L 0.6712 0.0159 0.1356 0.09 Uiso calc U . R 1.0 . .
C C97 0.5044(3) 0.3805(2) -0.07262(16) 0.0510(11) Uani d . . . 1.0 . .
H H97A 0.553 0.359 -0.0539 0.077 Uiso calc U . R 1.0 . .
H H97B 0.5171 0.411 -0.0956 0.077 Uiso calc U . R 1.0 . .
H H97C 0.4675 0.3453 -0.0887 0.077 Uiso calc U . R 1.0 . .
C C98 0.4664(2) 0.4216(2) -0.04078(15) 0.0461(10) Uani d . . . 1.0 . .
H H98A 0.4158 0.4409 -0.0596 0.055 Uiso calc U . R 1.0 . .
H H98B 0.4544 0.3905 -0.0175 0.055 Uiso calc U . R 1.0 . .
C C99 0.5182(2) 0.4789(2) -0.01564(14) 0.0417(10) Uani d . . . 1.0 . .
H H99A 0.5309 0.5093 -0.039 0.05 Uiso calc U . R 1.0 . .
H H99B 0.5685 0.4593 0.0034 0.05 Uiso calc U . R 1.0 . .
C C100 0.4522(6) 0.4905(5) 0.3903(4) 0.143(3) Uani d . . . 1.0 . .
H H11R 0.4333 0.4445 0.3943 0.215 Uiso calc U . R 1.0 . .
H H11S 0.4839 0.4892 0.3679 0.215 Uiso calc U . R 1.0 . .
H H11T 0.4069 0.5209 0.3788 0.215 Uiso calc U . R 1.0 . .
C C101 0.5037(6) 0.5170(4) 0.4377(3) 0.121(3) Uani d . . . 1.0 . .
H H11P 0.5599 0.5058 0.441 0.146 Uiso calc U . R 1.0 . .
H H11Q 0.4989 0.5672 0.439 0.146 Uiso calc U . R 1.0 . .
C C102 0.4781(6) 0.4858(4) 0.4759(3) 0.121(3) Uani d . . . 1.0 . .
H H11U 0.487 0.436 0.4756 0.145 Uiso calc U . R 1.0 . .
H H11V 0.4207 0.4935 0.4705 0.145 Uiso calc U . R 1.0 . .
C C103 0.1047(4) 0.5211(4) 0.3845(3) 0.111(3) Uani d . . . 1.0 . .
H H11H 0.1421 0.4836 0.386 0.166 Uiso calc U . R 1.0 . .
H H11I 0.0625 0.5183 0.3554 0.166 Uiso calc U . R 1.0 . .
H H11J 0.0817 0.5179 0.4109 0.166 Uiso calc U . R 1.0 . .
C C104 0.1510(5) 0.5938(4) 0.3867(3) 0.109(2) Uani d . . . 1.0 . .
H H11K 0.1542 0.6066 0.3552 0.13 Uiso calc U . R 1.0 . .
H H11L 0.122 0.63 0.3982 0.13 Uiso calc U . R 1.0 . .
C C105 0.2291(4) 0.5866(3) 0.4175(2) 0.0752(16) Uani d . . . 1.0 . .
H H10H 0.259 0.5533 0.404 0.09 Uiso calc U . R 1.0 . .
H H10I 0.225 0.568 0.4476 0.09 Uiso calc U . R 1.0 . .
C C106 0.2767(4) 0.6559(4) 0.4267(3) 0.108(2) Uani d . . . 1.0 . .
H H11F 0.2816 0.6733 0.3965 0.13 Uiso calc U . R 1.0 . .
H H11G 0.2449 0.6894 0.4386 0.13 Uiso calc U . R 1.0 . .
C C107 0.3492(7) 0.6539(5) 0.4564(3) 0.149(4) Uani d . . . 1.0 . .
H H11W 0.3828 0.6253 0.4421 0.179 Uiso calc U . R 1.0 . .
H H11X 0.3452 0.6302 0.4849 0.179 Uiso calc U . R 1.0 . .
C C108 0.3910(4) 0.7183(3) 0.4706(2) 0.0803(17) Uani d . . . 1.0 . .
H H11M 0.3939 0.7438 0.4429 0.121 Uiso calc U . R 1.0 . .
H H11N 0.4446 0.7088 0.49 0.121 Uiso calc U . R 1.0 . .
H H11O 0.3624 0.7453 0.4883 0.121 Uiso calc U . R 1.0 . .
C C109 0.45872(19) 0.16339(15) -0.01463(11) 0.0239(7) Uani d . . . 1.0 . .
C C120 0.7864(9) 0.1259(8) 0.9824(5) 0.157(5) Uani d . P . 0.75 . .
H H12D 0.8166 0.1671 0.9959 0.189 Uiso calc U P R 0.75 . .
H H12E 0.8267 0.0919 0.98 0.189 Uiso calc U P R 0.75 . .
C C121 0.7564(6) 0.0999(6) 1.0203(4) 0.109(3) Uani d . P . 0.75 . .
H H12A 0.7216 0.134 1.0284 0.164 Uiso calc U P R 0.75 . .
H H12B 0.8008 0.0905 1.0475 0.164 Uiso calc U P R 0.75 . .
H H12C 0.7266 0.0578 1.0103 0.164 Uiso calc U P R 0.75 . .
C C122 0.7822(9) 0.1606(8) 0.9022(5) 0.157(5) Uani d . P . 0.75 . .
H H128 0.76 0.2068 0.8945 0.189 Uiso calc U P R 0.75 . .
H H127 0.8395 0.1676 0.9161 0.189 Uiso calc U P R 0.75 . .
C C123 0.7789(10) 0.1350(9) 0.8621(5) 0.182(7) Uani d . P . 0.75 . .
H H130 0.7245 0.1167 0.8511 0.219 Uiso calc U P R 0.75 . .
H H129 0.8138 0.0945 0.8693 0.219 Uiso calc U P R 0.75 . .
C C124 0.7930(9) 0.1609(6) 0.8239(4) 0.173(7) Uani d . P . 0.75 . .
H H131 0.831 0.1319 0.8141 0.26 Uiso calc U P R 0.75 . .
H H133 0.815 0.2069 0.8306 0.26 Uiso calc U P R 0.75 . .
H H132 0.7436 0.1631 0.799 0.26 Uiso calc U P R 0.75 . .
C C125 0.7547(13) 0.1421(12) 0.9414(6) 0.267(13) Uani d . P . 0.75 . .
H H12F 0.7202 0.1807 0.9443 0.32 Uiso calc U P R 0.75 . .
H H12G 0.7183 0.1037 0.9295 0.32 Uiso calc U P R 0.75 . .
C C1B 0.4482(4) 0.1868(3) -0.06432(16) 0.0408(16) Uani d . P . 0.767(9) A 1
H H1B1 0.4992 0.2021 -0.0681 0.061 Uiso calc U P R 0.767(9) A 1
H H1B2 0.4103 0.2245 -0.0714 0.061 Uiso calc U P R 0.767(9) A 1
H H1B3 0.4284 0.1489 -0.0856 0.061 Uiso calc U P R 0.767(9) A 1
C C2B 0.3768(3) 0.1392(3) -0.01088(18) 0.0383(16) Uani d . P . 0.767(9) A 1
H H2B1 0.3602 0.0991 -0.0307 0.057 Uiso calc U P R 0.767(9) A 1
H H2B2 0.3381 0.1758 -0.0211 0.057 Uiso calc U P R 0.767(9) A 1
H H2B3 0.3804 0.1273 0.0215 0.057 Uiso calc U P R 0.767(9) A 1
C C3B 0.5151(4) 0.1038(2) -0.0026(2) 0.051(2) Uani d . P . 0.767(9) A 1
H H3B1 0.4942 0.0656 -0.0235 0.076 Uiso calc U P R 0.767(9) A 1
H H3B2 0.5209 0.0899 0.0296 0.076 Uiso calc U P R 0.767(9) A 1
H H3B3 0.5668 0.1172 -0.0063 0.076 Uiso calc U P R 0.767(9) A 1
C C1A 0.442(2) 0.1012(12) 0.0156(10) 0.096(12) Uani d . P . 0.233(9) A 2
H H1A1 0.4093 0.1165 0.0353 0.144 Uiso calc U P R 0.233(9) A 2
H H1A2 0.4927 0.0838 0.0352 0.144 Uiso calc U P R 0.233(9) A 2
H H1A3 0.4149 0.0649 -0.0051 0.144 Uiso calc U P R 0.233(9) A 2
C C2A 0.3876(18) 0.1851(12) -0.0481(9) 0.092(13) Uani d . P . 0.233(9) A 2
H H2A1 0.3659 0.2249 -0.036 0.137 Uiso calc U P R 0.233(9) A 2
H H2A2 0.3488 0.1481 -0.0539 0.137 Uiso calc U P R 0.233(9) A 2
H H2A3 0.3997 0.1973 -0.0772 0.137 Uiso calc U P R 0.233(9) A 2
C C3A 0.5234(11) 0.1343(14) -0.0389(10) 0.072(10) Uani d . P . 0.233(9) A 2
H H3A1 0.5002 0.0969 -0.0599 0.108 Uiso calc U P R 0.233(9) A 2
H H3A2 0.5694 0.1175 -0.0149 0.108 Uiso calc U P R 0.233(9) A 2
H H3A3 0.5399 0.1707 -0.0566 0.108 Uiso calc U P R 0.233(9) A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C35 N1 C36 . . 102.8(2)
C35 N2 C37 . . 107.1(2)
C35 N2 C20 . . 112.6(2)
C37 N2 C20 . . 139.7(2)
C52 N3 C51 . . 106.8(2)
C52 N3 C63 . . 112.3(2)
C51 N3 C63 . . 140.5(2)
C52 N4 C50 . . 103.2(2)
C2 C1 H1A . . 109.5
C2 C1 H1B . . 109.5
H1A C1 H1B . . 109.5
C2 C1 H1C . . 109.5
H1A C1 H1C . . 109.5
H1B C1 H1C . . 109.5
C3 C2 C11 . . 111.3(3)
C3 C2 C4 . . 107.7(3)
C11 C2 C4 . . 110.2(3)
C3 C2 C1 . . 106.6(3)
C11 C2 C1 . . 110.6(3)
C4 C2 C1 . . 110.3(3)
C2 C3 H3A . . 109.5
C2 C3 H3B . . 109.5
H3A C3 H3B . . 109.5
C2 C3 H3C . . 109.5
H3A C3 H3C . . 109.5
H3B C3 H3C . . 109.5
C2 C4 H4A . . 109.5
C2 C4 H4B . . 109.5
H4A C4 H4B . . 109.5
C2 C4 H4C . . 109.5
H4A C4 H4C . . 109.5
H4B C4 H4C . . 109.5
C6 C5 H5A . . 109.5
C6 C5 H5B . . 109.5
H5A C5 H5B . . 109.5
C6 C5 H5C . . 109.5
H5A C5 H5C . . 109.5
H5B C5 H5C . . 109.5
C9 C6 C8 . . 111.4(3)
C9 C6 C5 . . 109.6(3)
C8 C6 C5 . . 108.0(3)
C9 C6 C7 . . 110.1(3)
C8 C6 C7 . . 107.4(3)
C5 C6 C7 . . 110.4(3)
C6 C7 H7A . . 109.5
C6 C7 H7B . . 109.5
H7A C7 H7B . . 109.5
C6 C7 H7C . . 109.5
H7A C7 H7C . . 109.5
H7B C7 H7C . . 109.5
C6 C8 H8A . . 109.5
C6 C8 H8B . . 109.5
H8A C8 H8B . . 109.5
C6 C8 H8C . . 109.5
H8A C8 H8C . . 109.5
H8B C8 H8C . . 109.5
C14 C9 C10 . . 118.5(3)
C14 C9 C6 . . 122.1(3)
C10 C9 C6 . . 119.4(3)
O1 C10 C11 . . 121.3(3)
O1 C10 C9 . . 120.3(3)
C11 C10 C9 . . 118.4(3)
C12 C11 C10 . . 118.6(3)
C12 C11 C2 . . 122.1(3)
C10 C11 C2 . . 119.3(3)
C11 C12 C13 . . 123.6(3)
C11 C12 H12 . . 118.2
C13 C12 H12 . . 118.2
C15 C13 C12 . . 123.3(3)
C15 C13 C14 . . 120.6(3)
C12 C13 C14 . . 116.1(3)
C9 C14 C13 . . 123.3(3)
C9 C14 H14 . . 118.3
C13 C14 H14 . . 118.3
C13 C15 C16 . . 120.4(3)
C13 C15 C20 . . 122.4(2)
C16 C15 C20 . . 117.1(2)
C17 C16 C15 . . 124.0(3)
C17 C16 H16 . . 118.0
C15 C16 H16 . . 118.0
C16 C17 C18 . . 122.0(3)
C16 C17 H17 . . 119.0
C18 C17 H17 . . 119.0
C19 C18 C21 . . 120.1(3)
C19 C18 C17 . . 119.1(3)
C21 C18 C17 . . 120.7(3)
C24 C19 C18 . . 118.7(3)
C24 C19 C20 . . 120.1(3)
C18 C19 C20 . . 121.1(3)
N2 C20 C15 . . 111.5(2)
N2 C20 C19 . . 107.9(2)
C15 C20 C19 . . 114.3(2)
N2 C20 C25 . . 99.2(2)
C15 C20 C25 . . 114.1(2)
C19 C20 C25 . . 108.7(2)
C22 C21 C18 . . 120.3(3)
C22 C21 H21 . . 119.8
C18 C21 H21 . . 119.8
C21 C22 C23 . . 120.1(3)
C21 C22 H22 . . 120.0
C23 C22 H22 . . 120.0
C22 C23 C24 . . 120.3(3)
C22 C23 H23 . . 119.8
C24 C23 H23 . . 119.8
C19 C24 C23 . . 120.4(3)
C19 C24 H24 . . 119.8
C23 C24 H24 . . 119.8
C26 C25 C30 . . 120.6(3)
C26 C25 C20 . . 110.5(2)
C30 C25 C20 . . 128.9(3)
C25 C26 C27 . . 122.4(3)
C25 C26 C35 . . 108.1(3)
C27 C26 C35 . . 129.4(3)
C28 C27 C26 . . 117.9(3)
C28 C27 H27 . . 121.0
C26 C27 H27 . . 121.0
C27 C28 C29 . . 121.9(3)
C27 C28 H28 . . 119.1
C29 C28 H28 . . 119.1
C31 C29 C28 . . 120.8(3)
C31 C29 C30 . . 118.6(3)
C28 C29 C30 . . 120.6(3)
C34 C30 C25 . . 124.5(3)
C34 C30 C29 . . 118.8(3)
C25 C30 C29 . . 116.6(3)
C32 C31 C29 . . 120.9(3)
C32 C31 H31 . . 119.5
C29 C31 H31 . . 119.5
C31 C32 C33 . . 120.7(3)
C31 C32 H32 . . 119.7
C33 C32 H32 . . 119.7
C34 C33 C32 . . 120.4(3)
C34 C33 H33 . . 119.8
C32 C33 H33 . . 119.8
C33 C34 C30 . . 120.6(3)
C33 C34 H34 . . 119.7
C30 C34 H34 . . 119.7
N1 C35 N2 . . 113.7(3)
N1 C35 C26 . . 137.3(3)
N2 C35 C26 . . 109.0(2)
N1 C36 C37 . . 112.5(3)
N1 C36 C45 . . 126.1(3)
C37 C36 C45 . . 121.4(3)
N2 C37 C36 . . 103.8(2)
N2 C37 C38 . . 132.9(3)
C36 C37 C38 . . 123.3(3)
C39 C38 C37 . . 124.2(3)
C39 C38 C43 . . 119.8(3)
C37 C38 C43 . . 116.0(2)
C38 C39 C40 . . 122.4(3)
C38 C39 H39 . . 118.8
C40 C39 H39 . . 118.8
C39 C40 C41 . . 118.4(3)
C39 C40 C79 . . 118.8(3)
C41 C40 C79 . . 122.8(3)
C40 C41 C42 . . 121.5(3)
C40 C41 H41 . . 119.2
C42 C41 H41 . . 119.2
C41 C42 C43 . . 120.5(3)
C41 C42 C51 . . 124.2(3)
C43 C42 C51 . . 115.4(2)
C42 C43 C38 . . 117.5(3)
C42 C43 C44 . . 122.0(3)
C38 C43 C44 . . 120.5(3)
C49 C44 C45 . . 116.6(3)
C49 C44 C43 . . 121.4(3)
C45 C44 C43 . . 122.1(3)
C46 C45 C44 . . 120.6(3)
C46 C45 C36 . . 122.7(3)
C44 C45 C36 . . 116.6(3)
C45 C46 C47 . . 122.2(3)
C45 C46 H46 . . 118.9
C47 C46 H46 . . 118.9
C46 C47 C48 . . 117.6(3)
C46 C47 C109 . . 120.2(3)
C48 C47 C109 . . 122.2(3)
C49 C48 C47 . . 121.9(3)
C49 C48 H48 . . 119.1
C47 C48 H48 . . 119.1
C48 C49 C44 . . 121.1(3)
C48 C49 C50 . . 122.4(3)
C44 C49 C50 . . 116.5(3)
N4 C50 C51 . . 112.4(3)
N4 C50 C49 . . 125.7(3)
C51 C50 C49 . . 121.9(3)
N3 C51 C50 . . 103.7(2)
N3 C51 C42 . . 133.5(3)
C50 C51 C42 . . 122.9(3)
N4 C52 N3 . . 113.9(3)
N4 C52 C53 . . 137.1(3)
N3 C52 C53 . . 109.0(3)
C62 C53 C54 . . 122.2(3)
C62 C53 C52 . . 108.5(3)
C54 C53 C52 . . 129.3(3)
C55 C54 C53 . . 117.7(3)
C55 C54 H54 . . 121.1
C53 C54 H54 . . 121.1
C54 C55 C56 . . 121.9(3)
C54 C55 H55 . . 119.1
C56 C55 H55 . . 119.1
C57 C56 C55 . . 120.7(3)
C57 C56 C61 . . 118.9(3)
C55 C56 C61 . . 120.4(3)
C58 C57 C56 . . 121.1(3)
C58 C57 H57 . . 119.5
C56 C57 H57 . . 119.5
C57 C58 C59 . . 120.3(3)
C57 C58 H58 . . 119.9
C59 C58 H58 . . 119.9
C60 C59 C58 . . 120.7(4)
C60 C59 H59 . . 119.6
C58 C59 H59 . . 119.6
C59 C60 C61 . . 120.8(3)
C59 C60 H60 . . 119.6
C61 C60 H60 . . 119.6
C60 C61 C62 . . 125.2(3)
C60 C61 C56 . . 118.2(3)
C62 C61 C56 . . 116.5(3)
C53 C62 C61 . . 121.2(3)
C53 C62 C63 . . 110.3(3)
C61 C62 C63 . . 128.4(3)
N3 C63 C72 . . 108.3(2)
N3 C63 C64 . . 112.8(2)
C72 C63 C64 . . 114.6(2)
N3 C63 C62 . . 99.4(2)
C72 C63 C62 . . 106.9(2)
C64 C63 C62 . . 113.6(2)
C73 C64 C65 . . 120.9(3)
C73 C64 C63 . . 122.7(3)
C65 C64 C63 . . 116.4(3)
C66 C65 C64 . . 124.0(3)
C66 C65 H65 . . 118.0
C64 C65 H65 . . 118.0
C65 C66 C67 . . 122.6(3)
C65 C66 H66 . . 118.7
C67 C66 H66 . . 118.7
C72 C67 C68 . . 119.2(3)
C72 C67 C66 . . 119.8(3)
C68 C67 C66 . . 121.0(3)
C69 C68 C67 . . 121.0(3)
C69 C68 H68 . . 119.5
C67 C68 H68 . . 119.5
C68 C69 C70 . . 119.0(3)
C68 C69 H69 . . 120.5
C70 C69 H69 . . 120.5
C71 C70 C69 . . 121.1(3)
C71 C70 H70 . . 119.4
C69 C70 H70 . . 119.4
C70 C71 C72 . . 120.3(3)
C70 C71 H71 . . 119.8
C72 C71 H71 . . 119.8
C71 C72 C67 . . 119.4(3)
C71 C72 C63 . . 119.9(3)
C67 C72 C63 . . 120.6(3)
C64 C73 C78 . . 123.9(3)
C64 C73 C74 . . 120.5(3)
C78 C73 C74 . . 115.5(3)
C75 C74 C73 . . 124.8(3)
C75 C74 H74 . . 117.6
C73 C74 H74 . . 117.6
C74 C75 C76 . . 118.3(3)
C74 C75 C83 . . 122.3(3)
C76 C75 C83 . . 119.4(3)
O2 C76 C77 . . 121.3(3)
O2 C76 C75 . . 120.3(3)
C77 C76 C75 . . 118.4(3)
C78 C77 C76 . . 118.9(3)
C78 C77 C87 . . 122.0(3)
C76 C77 C87 . . 119.1(3)
C77 C78 C73 . . 123.9(3)
C77 C78 H78 . . 118.0
C73 C78 H78 . . 118.0
C80 C79 C82 . . 108.2(3)
C80 C79 C81 . . 108.0(3)
C82 C79 C81 . . 109.7(3)
C80 C79 C40 . . 112.6(2)
C82 C79 C40 . . 108.7(2)
C81 C79 C40 . . 109.5(3)
C79 C80 H80A . . 109.5
C79 C80 H80B . . 109.5
H80A C80 H80B . . 109.5
C79 C80 H80C . . 109.5
H80A C80 H80C . . 109.5
H80B C80 H80C . . 109.5
C79 C81 H81A . . 109.5
C79 C81 H81B . . 109.5
H81A C81 H81B . . 109.5
C79 C81 H81C . . 109.5
H81A C81 H81C . . 109.5
H81B C81 H81C . . 109.5
C79 C82 H82A . . 109.5
C79 C82 H82B . . 109.5
H82A C82 H82B . . 109.5
C79 C82 H82C . . 109.5
H82A C82 H82C . . 109.5
H82B C82 H82C . . 109.5
C75 C83 C85 . . 110.4(3)
C75 C83 C86 . . 109.4(3)
C85 C83 C86 . . 110.9(3)
C75 C83 C84 . . 111.6(3)
C85 C83 C84 . . 107.5(4)
C86 C83 C84 . . 107.0(3)
C83 C84 H10A . . 109.5
C83 C84 H10B . . 109.5
H10A C84 H10B . . 109.5
C83 C84 H10C . . 109.5
H10A C84 H10C . . 109.5
H10B C84 H10C . . 109.5
C83 C85 H85A . . 109.5
C83 C85 H85B . . 109.5
H85A C85 H85B . . 109.5
C83 C85 H85C . . 109.5
H85A C85 H85C . . 109.5
H85B C85 H85C . . 109.5
C83 C86 H86A . . 109.5
C83 C86 H86B . . 109.5
H86A C86 H86B . . 109.5
C83 C86 H86C . . 109.5
H86A C86 H86C . . 109.5
H86B C86 H86C . . 109.5
C89 C87 C77 . . 110.1(3)
C89 C87 C88 . . 108.1(3)
C77 C87 C88 . . 111.0(3)
C89 C87 C90 . . 111.0(3)
C77 C87 C90 . . 109.7(3)
C88 C87 C90 . . 106.9(3)
C87 C88 H88A . . 109.5
C87 C88 H88B . . 109.5
H88A C88 H88B . . 109.5
C87 C88 H88C . . 109.5
H88A C88 H88C . . 109.5
H88B C88 H88C . . 109.5
C87 C89 H89A . . 109.5
C87 C89 H89B . . 109.5
H89A C89 H89B . . 109.5
C87 C89 H89C . . 109.5
H89A C89 H89C . . 109.5
H89B C89 H89C . . 109.5
C87 C90 H90A . . 109.5
C87 C90 H90B . . 109.5
H90A C90 H90B . . 109.5
C87 C90 H90C . . 109.5
H90A C90 H90C . . 109.5
H90B C90 H90C . . 109.5
C92 C91 H11C . . 109.5
C92 C91 H11D . . 109.5
H11C C91 H11D . . 109.5
C92 C91 H11E . . 109.5
H11C C91 H11E . . 109.5
H11D C91 H11E . . 109.5
C93 C92 C91 . . 112.7(4)
C93 C92 H10F . . 109.1
C91 C92 H10F . . 109.1
C93 C92 H10G . . 109.1
C91 C92 H10G . . 109.1
H10F C92 H10G . . 107.8
C94 C93 C92 . . 114.8(4)
C94 C93 H93A . . 108.6
C92 C93 H93A . . 108.6
C94 C93 H93B . . 108.6
C92 C93 H93B . . 108.6
H93A C93 H93B . . 107.5
C95 C94 C93 . . 115.0(4)
C95 C94 H10D . . 108.5
C93 C94 H10D . . 108.5
C95 C94 H10E . . 108.5
C93 C94 H10E . . 108.5
H10D C94 H10E . . 107.5
C96 C95 C94 . . 114.3(4)
C96 C95 H11A . . 108.7
C94 C95 H11A . . 108.7
C96 C95 H11B . . 108.7
C94 C95 H11B . . 108.7
H11A C95 H11B . . 107.6
C95 C96 H10J . . 109.5
C95 C96 H10K . . 109.5
H10J C96 H10K . . 109.5
C95 C96 H10L . . 109.5
H10J C96 H10L . . 109.5
H10K C96 H10L . . 109.5
C98 C97 H97A . . 109.5
C98 C97 H97B . . 109.5
H97A C97 H97B . . 109.5
C98 C97 H97C . . 109.5
H97A C97 H97C . . 109.5
H97B C97 H97C . . 109.5
C99 C98 C97 . . 113.3(3)
C99 C98 H98A . . 108.9
C97 C98 H98A . . 108.9
C99 C98 H98B . . 108.9
C97 C98 H98B . . 108.9
H98A C98 H98B . . 107.7
C98 C99 C99 . 3_665 114.6(4)
C98 C99 H99A . . 108.6
C99 C99 H99A 3_665 . 108.6
C98 C99 H99B . . 108.6
C99 C99 H99B 3_665 . 108.6
H99A C99 H99B . . 107.6
C101 C100 H11R . . 109.5
C101 C100 H11S . . 109.5
H11R C100 H11S . . 109.5
C101 C100 H11T . . 109.5
H11R C100 H11T . . 109.5
H11S C100 H11T . . 109.5
C102 C101 C100 . . 110.1(8)
C102 C101 H11P . . 109.6
C100 C101 H11P . . 109.6
C102 C101 H11Q . . 109.6
C100 C101 H11Q . . 109.6
H11P C101 H11Q . . 108.2
C101 C102 C102 . 3_666 113.3(9)
C101 C102 H11U . . 108.9
C102 C102 H11U 3_666 . 108.9
C101 C102 H11V . . 108.9
C102 C102 H11V 3_666 . 108.9
H11U C102 H11V . . 107.7
C104 C103 H11H . . 109.5
C104 C103 H11I . . 109.5
H11H C103 H11I . . 109.5
C104 C103 H11J . . 109.5
H11H C103 H11J . . 109.5
H11I C103 H11J . . 109.5
C105 C104 C103 . . 108.6(6)
C105 C104 H11K . . 110.0
C103 C104 H11K . . 110.0
C105 C104 H11L . . 110.0
C103 C104 H11L . . 110.0
H11K C104 H11L . . 108.4
C104 C105 C106 . . 113.3(6)
C104 C105 H10H . . 108.9
C106 C105 H10H . . 108.9
C104 C105 H10I . . 108.9
C106 C105 H10I . . 108.9
H10H C105 H10I . . 107.7
C107 C106 C105 . . 116.9(7)
C107 C106 H11F . . 108.1
C105 C106 H11F . . 108.1
C107 C106 H11G . . 108.1
C105 C106 H11G . . 108.1
H11F C106 H11G . . 107.3
C106 C107 C108 . . 118.5(10)
C106 C107 H11W . . 107.7
C108 C107 H11W . . 107.7
C106 C107 H11X . . 107.7
C108 C107 H11X . . 107.7
H11W C107 H11X . . 107.1
C107 C108 H11M . . 109.5
C107 C108 H11N . . 109.5
H11M C108 H11N . . 109.5
C107 C108 H11O . . 109.5
H11M C108 H11O . . 109.5
H11N C108 H11O . . 109.5
C3B C109 C1B . . 111.3(4)
C2A C109 C47 . . 108.5(8)
C3B C109 C47 . . 109.7(3)
C1B C109 C47 . . 108.8(3)
C3B C109 C2B . . 107.9(4)
C1B C109 C2B . . 107.2(4)
C47 C109 C2B . . 111.9(3)
C2A C109 C1A . . 111.5(19)
C47 C109 C1A . . 108.2(8)
C2A C109 C3A . . 112.3(16)
C47 C109 C3A . . 112.3(7)
C1A C109 C3A . . 104.0(16)
C125 C120 C121 . . 133.9(17)
C125 C120 H12D . . 103.7
C121 C120 H12D . . 103.7
C125 C120 H12E . . 103.7
C121 C120 H12E . . 103.7
H12D C120 H12E . . 105.4
C120 C121 H12A . . 109.5
C120 C121 H12B . . 109.5
H12A C121 H12B . . 109.5
C120 C121 H12C . . 109.5
H12A C121 H12C . . 109.5
H12B C121 H12C . . 109.5
C123 C122 C125 . . 136.4(17)
C123 C122 H128 . . 103.0
C125 C122 H128 . . 103.0
C123 C122 H127 . . 103.0
C125 C122 H127 . . 103.0
H128 C122 H127 . . 105.1
C122 C123 C124 . . 132.5(16)
C122 C123 H130 . . 104.1
C124 C123 H130 . . 104.1
C122 C123 H129 . . 104.1
C124 C123 H129 . . 104.1
H130 C123 H129 . . 105.5
C123 C124 H131 . . 109.5
C123 C124 H133 . . 109.5
H131 C124 H133 . . 109.5
C123 C124 H132 . . 109.5
H131 C124 H132 . . 109.5
H133 C124 H132 . . 109.5
C120 C125 C122 . . 136.(2)
C120 C125 H12F . . 103.3
C122 C125 H12F . . 103.3
C120 C125 H12G . . 103.3
C122 C125 H12G . . 103.3
H12F C125 H12G . . 105.2
C109 C1B H1B1 . . 109.5
C109 C1B H1B2 . . 109.5
H1B1 C1B H1B2 . . 109.5
C109 C1B H1B3 . . 109.5
H1B1 C1B H1B3 . . 109.5
H1B2 C1B H1B3 . . 109.5
C109 C2B H2B1 . . 109.5
C109 C2B H2B2 . . 109.5
H2B1 C2B H2B2 . . 109.5
C109 C2B H2B3 . . 109.5
H2B1 C2B H2B3 . . 109.5
H2B2 C2B H2B3 . . 109.5
C109 C3B H3B1 . . 109.5
C109 C3B H3B2 . . 109.5
H3B1 C3B H3B2 . . 109.5
C109 C3B H3B3 . . 109.5
H3B1 C3B H3B3 . . 109.5
H3B2 C3B H3B3 . . 109.5
C109 C1A H1A1 . . 109.5
C109 C1A H1A2 . . 109.5
H1A1 C1A H1A2 . . 109.5
C109 C1A H1A3 . . 109.5
H1A1 C1A H1A3 . . 109.5
H1A2 C1A H1A3 . . 109.5
C109 C2A H2A1 . . 109.5
C109 C2A H2A2 . . 109.5
H2A1 C2A H2A2 . . 109.5
C109 C2A H2A3 . . 109.5
H2A1 C2A H2A3 . . 109.5
H2A2 C2A H2A3 . . 109.5
C109 C3A H3A1 . . 109.5
C109 C3A H3A2 . . 109.5
H3A1 C3A H3A2 . . 109.5
C109 C3A H3A3 . . 109.5
H3A1 C3A H3A3 . . 109.5
H3A2 C3A H3A3 . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
O1 C10 . 1.236(4)
O2 C76 . 1.229(4)
N1 C35 . 1.316(4)
N1 C36 . 1.385(4)
N2 C35 . 1.367(4)
N2 C37 . 1.376(4)
N2 C20 . 1.489(4)
N3 C52 . 1.371(4)
N3 C51 . 1.390(4)
N3 C63 . 1.485(4)
N4 C52 . 1.318(4)
N4 C50 . 1.381(4)
C1 C2 . 1.542(5)
C1 H1A . 0.98
C1 H1B . 0.98
C1 H1C . 0.98
C2 C3 . 1.530(5)
C2 C11 . 1.534(4)
C2 C4 . 1.535(5)
C3 H3A . 0.98
C3 H3B . 0.98
C3 H3C . 0.98
C4 H4A . 0.98
C4 H4B . 0.98
C4 H4C . 0.98
C5 C6 . 1.535(5)
C5 H5A . 0.98
C5 H5B . 0.98
C5 H5C . 0.98
C6 C9 . 1.529(4)
C6 C8 . 1.533(5)
C6 C7 . 1.542(5)
C7 H7A . 0.98
C7 H7B . 0.98
C7 H7C . 0.98
C8 H8A . 0.98
C8 H8B . 0.98
C8 H8C . 0.98
C9 C14 . 1.346(4)
C9 C10 . 1.481(4)
C10 C11 . 1.481(5)
C11 C12 . 1.341(4)
C12 C13 . 1.447(4)
C12 H12 . 0.95
C13 C15 . 1.382(4)
C13 C14 . 1.451(4)
C14 H14 . 0.95
C15 C16 . 1.441(4)
C15 C20 . 1.532(4)
C16 C17 . 1.345(4)
C16 H16 . 0.95
C17 C18 . 1.449(4)
C17 H17 . 0.95
C18 C19 . 1.398(4)
C18 C21 . 1.398(4)
C19 C24 . 1.391(4)
C19 C20 . 1.536(4)
C20 C25 . 1.552(4)
C21 C22 . 1.370(5)
C21 H21 . 0.95
C22 C23 . 1.379(5)
C22 H22 . 0.95
C23 C24 . 1.392(4)
C23 H23 . 0.95
C24 H24 . 0.95
C25 C26 . 1.381(4)
C25 C30 . 1.423(4)
C26 C27 . 1.422(4)
C26 C35 . 1.443(4)
C27 C28 . 1.352(5)
C27 H27 . 0.95
C28 C29 . 1.424(5)
C28 H28 . 0.95
C29 C31 . 1.412(5)
C29 C30 . 1.432(4)
C30 C34 . 1.412(4)
C31 C32 . 1.360(5)
C31 H31 . 0.95
C32 C33 . 1.402(5)
C32 H32 . 0.95
C33 C34 . 1.371(5)
C33 H33 . 0.95
C34 H34 . 0.95
C36 C37 . 1.387(4)
C36 C45 . 1.436(4)
C37 C38 . 1.435(4)
C38 C39 . 1.391(4)
C38 C43 . 1.437(4)
C39 C40 . 1.393(4)
C39 H39 . 0.95
C40 C41 . 1.394(4)
C40 C79 . 1.542(4)
C41 C42 . 1.398(4)
C41 H41 . 0.95
C42 C43 . 1.428(4)
C42 C51 . 1.436(4)
C43 C44 . 1.439(4)
C44 C49 . 1.422(4)
C44 C45 . 1.422(4)
C45 C46 . 1.390(4)
C46 C47 . 1.390(4)
C46 H46 . 0.95
C47 C48 . 1.391(4)
C47 C109 . 1.533(4)
C48 C49 . 1.388(4)
C48 H48 . 0.95
C49 C50 . 1.433(4)
C50 C51 . 1.398(4)
C52 C53 . 1.436(4)
C53 C62 . 1.373(4)
C53 C54 . 1.421(4)
C54 C55 . 1.364(5)
C54 H54 . 0.95
C55 C56 . 1.422(5)
C55 H55 . 0.95
C56 C57 . 1.412(5)
C56 C61 . 1.432(5)
C57 C58 . 1.349(6)
C57 H57 . 0.95
C58 C59 . 1.405(5)
C58 H58 . 0.95
C59 C60 . 1.362(5)
C59 H59 . 0.95
C60 C61 . 1.411(5)
C60 H60 . 0.95
C61 C62 . 1.425(5)
C62 C63 . 1.553(4)
C63 C72 . 1.536(4)
C63 C64 . 1.541(4)
C64 C73 . 1.384(4)
C64 C65 . 1.438(4)
C65 C66 . 1.341(4)
C65 H65 . 0.95
C66 C67 . 1.430(5)
C66 H66 . 0.95
C67 C72 . 1.392(4)
C67 C68 . 1.407(4)
C68 C69 . 1.368(5)
C68 H68 . 0.95
C69 C70 . 1.386(5)
C69 H69 . 0.95
C70 C71 . 1.375(5)
C70 H70 . 0.95
C71 C72 . 1.386(4)
C71 H71 . 0.95
C73 C78 . 1.441(4)
C73 C74 . 1.441(5)
C74 C75 . 1.345(4)
C74 H74 . 0.95
C75 C76 . 1.478(5)
C75 C83 . 1.533(5)
C76 C77 . 1.475(5)
C77 C78 . 1.349(4)
C77 C87 . 1.531(5)
C78 H78 . 0.95
C79 C80 . 1.524(4)
C79 C82 . 1.527(5)
C79 C81 . 1.542(5)
C80 H80A . 0.98
C80 H80B . 0.98
C80 H80C . 0.98
C81 H81A . 0.98
C81 H81B . 0.98
C81 H81C . 0.98
C82 H82A . 0.98
C82 H82B . 0.98
C82 H82C . 0.98
C83 C85 . 1.536(6)
C83 C86 . 1.541(6)
C83 C84 . 1.544(6)
C84 H10A . 0.98
C84 H10B . 0.98
C84 H10C . 0.98
C85 H85A . 0.98
C85 H85B . 0.98
C85 H85C . 0.98
C86 H86A . 0.98
C86 H86B . 0.98
C86 H86C . 0.98
C87 C89 . 1.519(6)
C87 C88 . 1.542(6)
C87 C90 . 1.547(6)
C88 H88A . 0.98
C88 H88B . 0.98
C88 H88C . 0.98
C89 H89A . 0.98
C89 H89B . 0.98
C89 H89C . 0.98
C90 H90A . 0.98
C90 H90B . 0.98
C90 H90C . 0.98
C91 C92 . 1.526(6)
C91 H11C . 0.98
C91 H11D . 0.98
C91 H11E . 0.98
C92 C93 . 1.509(6)
C92 H10F . 0.99
C92 H10G . 0.99
C93 C94 . 1.509(6)
C93 H93A . 0.99
C93 H93B . 0.99
C94 C95 . 1.504(6)
C94 H10D . 0.99
C94 H10E . 0.99
C95 C96 . 1.499(6)
C95 H11A . 0.99
C95 H11B . 0.99
C96 H10J . 0.98
C96 H10K . 0.98
C96 H10L . 0.98
C97 C98 . 1.533(6)
C97 H97A . 0.98
C97 H97B . 0.98
C97 H97C . 0.98
C98 C99 . 1.511(6)
C98 H98A . 0.99
C98 H98B . 0.99
C99 C99 3_665 1.515(8)
C99 H99A . 0.99
C99 H99B . 0.99
C100 C101 . 1.547(12)
C100 H11R . 0.98
C100 H11S . 0.98
C100 H11T . 0.98
C101 C102 . 1.470(10)
C101 H11P . 0.99
C101 H11Q . 0.99
C102 C102 3_666 1.542(16)
C102 H11U . 0.99
C102 H11V . 0.99
C103 C104 . 1.635(10)
C103 H11H . 0.98
C103 H11I . 0.98
C103 H11J . 0.98
C104 C105 . 1.436(9)
C104 H11K . 0.99
C104 H11L . 0.99
C105 C106 . 1.582(9)
C105 H10H . 0.99
C105 H10I . 0.99
C106 C107 . 1.340(11)
C106 H11F . 0.99
C106 H11G . 0.99
C107 C108 . 1.465(9)
C107 H11W . 0.99
C107 H11X . 0.99
C108 H11M . 0.98
C108 H11N . 0.98
C108 H11O . 0.98
C109 C2A . 1.44(2)
C109 C3B . 1.513(6)
C109 C1B . 1.517(6)
C109 C2B . 1.549(6)
C109 C1A . 1.59(3)
C109 C3A . 1.609(18)
C120 C125 . 1.242(18)
C120 C121 . 1.464(16)
C120 H12D . 0.99
C120 H12E . 0.99
C121 H12A . 0.98
C121 H12B . 0.98
C121 H12C . 0.98
C122 C123 . 1.287(15)
C122 C125 . 1.43(2)
C122 H128 . 0.99
C122 H127 . 0.99
C123 C124 . 1.333(17)
C123 H130 . 0.99
C123 H129 . 0.99
C124 H131 . 0.98
C124 H133 . 0.98
C124 H132 . 0.98
C125 H12F . 0.99
C125 H12G . 0.99
C1B H1B1 . 0.98
C1B H1B2 . 0.98
C1B H1B3 . 0.98
C2B H2B1 . 0.98
C2B H2B2 . 0.98
C2B H2B3 . 0.98
C3B H3B1 . 0.98
C3B H3B2 . 0.98
C3B H3B3 . 0.98
C1A H1A1 . 0.98
C1A H1A2 . 0.98
C1A H1A3 . 0.98
C2A H2A1 . 0.98
C2A H2A2 . 0.98
C2A H2A3 . 0.98
C3A H3A1 . 0.98
C3A H3A2 . 0.98
C3A H3A3 . 0.98
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139189408
