#------------------------------------------------------------------------------
#$Date: 2025-08-06 00:31:49 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301558 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/06/7250665.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_7250665
loop_
_publ_author_name
'Tominaga, Masahide'
'Kamada, Ryusei'
'Hyodo, Tadashi'
'Yamaguchi, Kentaro'
_publ_section_title
;
 Co-crystals built from macrocycles with pyromellitic diimides and
 naphthalene derivatives: transformation of a binary co-crystal solvate to
 a solvate through solvent exchange
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              5003
_journal_page_last               5009
_journal_paper_doi               10.1039/D5CE00462D
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C48 H50 N4 O9'
_chemical_formula_weight         826.92
_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
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-04-17 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                113.668(2)
_cell_angle_beta                 105.994(2)
_cell_angle_gamma                92.943(2)
_cell_formula_units_Z            4
_cell_length_a                   16.4443(5)
_cell_length_b                   16.6197(5)
_cell_length_c                   17.6078(6)
_cell_measurement_reflns_used    9742
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.44
_cell_measurement_theta_min      3.61
_cell_volume                     4164.5(2)
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_collection       'APEX4 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.250
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.250
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45481
_diffrn_reflns_point_group_measured_fraction_full 0.250
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        3.125
_diffrn_reflns_theta_max         78.807
_diffrn_reflns_theta_min         3.115
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  0.9582
_exptl_absorpt_correction_T_min  0.8224
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.00058(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1104
_refine_ls_number_reflns         15905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1505
_refine_ls_R_factor_gt           0.0918
_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)+(0.0914P)²+16.7317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2143
_refine_ls_wR_factor_ref         0.2668
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9797
_reflns_number_total             15905
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00462d2.cif
_cod_data_source_block           1f
_cod_depositor_comments
'Adding full bibliography for 7250664--7250669.cif.'
_cod_database_code               7250665
_shelx_shelxl_version_number     2019/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.943
_shelx_estimated_absorpt_t_max   0.957
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
C1 C 0.3544(3) 0.8029(3) 0.8331(3) 0.0325(10) Uani 1 1 d . . . . .
H1 H 0.392876 0.855413 0.839468 0.039 Uiso 1 1 calc R U . . .
C2 C 0.2605(3) 0.8095(3) 0.7977(3) 0.0291(9) Uani 1 1 d . . . . .
H2A H 0.249535 0.810775 0.740056 0.035 Uiso 1 1 calc R U . . .
H2B H 0.248850 0.865842 0.838237 0.035 Uiso 1 1 calc R U . . .
C3 C 0.1996(3) 0.7293(3) 0.7877(3) 0.0264(9) Uani 1 1 d . . . . .
C4 C 0.2183(3) 0.6432(3) 0.7236(3) 0.0270(9) Uani 1 1 d . . . . .
H4A H 0.205762 0.643508 0.665469 0.032 Uiso 1 1 calc R U . . .
H4B H 0.180131 0.590966 0.716880 0.032 Uiso 1 1 calc R U . . .
C5 C 0.3129(3) 0.6344(3) 0.7566(3) 0.0293(9) Uani 1 1 d . . . . .
C6 C 0.3711(3) 0.7163(3) 0.7677(3) 0.0301(10) Uani 1 1 d . . . . .
H6A H 0.432159 0.711400 0.788861 0.036 Uiso 1 1 calc R U . . .
H6B H 0.360014 0.718079 0.710246 0.036 Uiso 1 1 calc R U . . .
C7 C 0.3719(3) 0.8005(4) 0.9211(3) 0.0404(12) Uani 1 1 d . . . . .
H7A H 0.361245 0.856331 0.963424 0.048 Uiso 1 1 calc R U . . .
H7B H 0.432971 0.796377 0.943877 0.048 Uiso 1 1 calc R U . . .
C8 C 0.2189(3) 0.7278(3) 0.8778(3) 0.0319(10) Uani 1 1 d . . . . .
H8A H 0.207469 0.783251 0.919831 0.038 Uiso 1 1 calc R U . . .
H8B H 0.180854 0.676378 0.872509 0.038 Uiso 1 1 calc R U . . .
C9 C 0.3136(3) 0.7201(4) 0.9118(3) 0.0367(11) Uani 1 1 d . . . . .
H9 H 0.325623 0.718847 0.970101 0.044 Uiso 1 1 calc R U . . .
C10 C 0.3301(3) 0.6341(3) 0.8469(3) 0.0356(11) Uani 1 1 d . . . . .
H10A H 0.292158 0.582233 0.841083 0.043 Uiso 1 1 calc R U . . .
H10B H 0.390514 0.627930 0.869246 0.043 Uiso 1 1 calc R U . . .
C11 C 0.1049(3) 0.7375(3) 0.7569(3) 0.0256(9) Uani 1 1 d . . . . .
H11A H 0.068605 0.689686 0.759198 0.031 Uiso 1 1 calc R U . . .
H11B H 0.096517 0.795626 0.797792 0.031 Uiso 1 1 calc R U . . .
C12 C 0.0818(3) 0.8033(3) 0.6475(3) 0.0254(9) Uani 1 1 d . . . . .
C13 C 0.0497(2) 0.7645(3) 0.5498(3) 0.0241(9) Uani 1 1 d . . . . .
C14 C 0.0448(3) 0.8074(3) 0.4966(3) 0.0263(9) Uani 1 1 d . . . . .
H14 H 0.062352 0.870157 0.518916 0.032 Uiso 1 1 calc R U . . .
C15 C 0.0121(2) 0.7515(3) 0.4077(3) 0.0225(8) Uani 1 1 d . . . . .
C16 C -0.0011(2) 0.7752(3) 0.3325(3) 0.0244(9) Uani 1 1 d . . . . .
C17 C -0.0396(3) 0.6216(3) 0.2762(3) 0.0258(9) Uani 1 1 d . . . . .
C18 C -0.0134(2) 0.6593(3) 0.3740(3) 0.0246(9) Uani 1 1 d . . . . .
C19 C -0.0107(2) 0.6160(3) 0.4275(3) 0.0247(9) Uani 1 1 d . . . . .
H19 H -0.029556 0.553478 0.405045 0.030 Uiso 1 1 calc R U . . .
C20 C 0.0222(2) 0.6723(3) 0.5169(3) 0.0236(8) Uani 1 1 d . . . . .
C21 C 0.0356(2) 0.6508(3) 0.5935(3) 0.0232(8) Uani 1 1 d . . . . .
C22 C -0.0420(3) 0.6904(3) 0.1698(3) 0.0272(9) Uani 1 1 d . . . . .
H22A H -0.068786 0.741527 0.166681 0.033 Uiso 1 1 calc R U . . .
H22B H -0.083567 0.634938 0.126809 0.033 Uiso 1 1 calc R U . . .
C23 C 0.0395(3) 0.6912(3) 0.1432(3) 0.0273(9) Uani 1 1 d . . . . .
C24 C 0.1045(3) 0.7793(3) 0.2015(3) 0.0304(10) Uani 1 1 d . . . . .
H24A H 0.122649 0.787709 0.263106 0.037 Uiso 1 1 calc R U . . .
H24B H 0.076855 0.830020 0.198753 0.037 Uiso 1 1 calc R U . . .
C25 C 0.1838(3) 0.7780(3) 0.1711(3) 0.0336(10) Uani 1 1 d . . . . .
H25 H 0.225566 0.835441 0.209742 0.040 Uiso 1 1 calc R U . . .
C26 C 0.2266(3) 0.6999(3) 0.1761(3) 0.0332(10) Uani 1 1 d . . . . .
H26A H 0.245530 0.707583 0.237438 0.040 Uiso 1 1 calc R U . . .
H26B H 0.277960 0.699219 0.157101 0.040 Uiso 1 1 calc R U . . .
C27 C 0.1632(3) 0.6111(3) 0.1172(3) 0.0304(10) Uani 1 1 d . . . . .
C28 C 0.0835(3) 0.6135(3) 0.1475(3) 0.0276(9) Uani 1 1 d . . . . .
H28A H 0.042209 0.556498 0.109800 0.033 Uiso 1 1 calc R U . . .
H28B H 0.101179 0.619945 0.208475 0.033 Uiso 1 1 calc R U . . .
C29 C 0.0127(3) 0.6809(3) 0.0488(3) 0.0335(10) Uani 1 1 d . . . . .
H29A H -0.015471 0.731153 0.045469 0.040 Uiso 1 1 calc R U . . .
H29B H -0.029394 0.624622 0.009877 0.040 Uiso 1 1 calc R U . . .
C30 C 0.0912(3) 0.6794(4) 0.0175(3) 0.0384(11) Uani 1 1 d . . . . .
H30 H 0.072295 0.671883 -0.044364 0.046 Uiso 1 1 calc R U . . .
C31 C 0.1351(3) 0.6012(3) 0.0227(3) 0.0360(11) Uani 1 1 d . . . . .
H31A H 0.094591 0.543926 -0.016587 0.043 Uiso 1 1 calc R U . . .
H31B H 0.185966 0.600438 0.002843 0.043 Uiso 1 1 calc R U . . .
C32 C 0.1547(3) 0.7670(4) 0.0760(3) 0.0407(12) Uani 1 1 d . . . . .
H32A H 0.127116 0.817608 0.072901 0.049 Uiso 1 1 calc R U . . .
H32B H 0.205219 0.766791 0.055754 0.049 Uiso 1 1 calc R U . . .
C33 C 0.2056(3) 0.5312(3) 0.1192(3) 0.0336(10) Uani 1 1 d . . . . .
H33A H 0.166164 0.475184 0.073836 0.040 Uiso 1 1 calc R U . . .
H33B H 0.258928 0.534253 0.103894 0.040 Uiso 1 1 calc R U . . .
C34 C 0.3053(3) 0.5667(3) 0.2704(3) 0.0320(10) Uani 1 1 d . . . . .
C35 C 0.2972(3) 0.5512(3) 0.3458(3) 0.0293(10) Uani 1 1 d . . . . .
C36 C 0.3571(3) 0.5771(3) 0.4280(3) 0.0288(9) Uani 1 1 d . . . . .
H36 H 0.413935 0.607726 0.444076 0.035 Uiso 1 1 calc R U . . .
C37 C 0.3280(3) 0.5551(3) 0.4847(3) 0.0302(10) Uani 1 1 d . . . . .
C38 C 0.3746(3) 0.5713(3) 0.5763(3) 0.0313(10) Uani 1 1 d . . . . .
C39 C 0.2358(3) 0.4981(3) 0.5380(3) 0.0282(9) Uani 1 1 d . . . . .
C40 C 0.2444(3) 0.5105(3) 0.4611(3) 0.0287(9) Uani 1 1 d . . . . .
C41 C 0.1847(3) 0.4827(3) 0.3787(3) 0.0279(9) Uani 1 1 d . . . . .
H41 H 0.128250 0.451212 0.362685 0.033 Uiso 1 1 calc R U . . .
C42 C 0.2136(3) 0.5046(3) 0.3210(3) 0.0277(9) Uani 1 1 d . . . . .
C43 C 0.1694(3) 0.4838(3) 0.2281(3) 0.0305(10) Uani 1 1 d . . . . .
C44 C 0.3308(3) 0.5468(3) 0.6936(3) 0.0322(10) Uani 1 1 d . . . . .
H44A H 0.391611 0.542694 0.717560 0.039 Uiso 1 1 calc R U . . .
H44B H 0.294219 0.495917 0.690960 0.039 Uiso 1 1 calc R U . . .
C46 C 0.7780(3) 0.9908(3) 0.9509(3) 0.0368(11) Uani 1 1 d . . . . .
H46 H 0.768779 1.053837 0.967911 0.044 Uiso 1 1 calc R U . . .
C47 C 0.6953(3) 0.9263(3) 0.8818(3) 0.0346(11) Uani 1 1 d . . . . .
H47A H 0.680495 0.938359 0.829406 0.042 Uiso 1 1 calc R U . . .
H47B H 0.647040 0.935899 0.905962 0.042 Uiso 1 1 calc R U . . .
C48 C 0.7087(3) 0.8290(3) 0.8558(3) 0.0289(9) Uani 1 1 d . . . . .
C49 C 0.7837(3) 0.8159(3) 0.8189(3) 0.0256(9) Uani 1 1 d . . . . .
H49A H 0.769021 0.826150 0.765436 0.031 Uiso 1 1 calc R U . . .
H49B H 0.792940 0.753533 0.802202 0.031 Uiso 1 1 calc R U . . .
C50 C 0.8667(3) 0.8802(3) 0.8861(3) 0.0258(9) Uani 1 1 d . . . . .
C51 C 0.8516(3) 0.9766(3) 0.9109(3) 0.0335(10) Uani 1 1 d . . . . .
H51A H 0.836329 0.988039 0.858189 0.040 Uiso 1 1 calc R U . . .
H51B H 0.904900 1.018984 0.953909 0.040 Uiso 1 1 calc R U . . .
C52 C 0.8011(3) 0.9724(4) 1.0318(4) 0.0425(12) Uani 1 1 d . . . . .
H52A H 0.753898 0.981686 1.057442 0.051 Uiso 1 1 calc R U . . .
H52B H 0.853924 1.014457 1.076474 0.051 Uiso 1 1 calc R U . . .
C53 C 0.7335(3) 0.8120(3) 0.9385(3) 0.0336(10) Uani 1 1 d . . . . .
H53A H 0.686105 0.820386 0.963892 0.040 Uiso 1 1 calc R U . . .
H53B H 0.742425 0.749636 0.922388 0.040 Uiso 1 1 calc R U . . .
C54 C 0.8159(3) 0.8763(3) 1.0065(3) 0.0358(11) Uani 1 1 d . . . . .
H54 H 0.830985 0.864628 1.059727 0.043 Uiso 1 1 calc R U . . .
C55 C 0.8896(3) 0.8628(3) 0.9681(3) 0.0330(10) Uani 1 1 d . . . . .
H55A H 0.900098 0.800966 0.952485 0.040 Uiso 1 1 calc R U . . .
H55B H 0.942930 0.904387 1.012184 0.040 Uiso 1 1 calc R U . . .
C56 C 0.6262(3) 0.7633(3) 0.7904(3) 0.0273(9) Uani 1 1 d . . . . .
H56A H 0.633379 0.702468 0.784377 0.033 Uiso 1 1 calc R U . . .
H56B H 0.578276 0.778851 0.814269 0.033 Uiso 1 1 calc R U . . .
C57 C 0.5448(3) 0.8110(3) 0.6752(3) 0.0286(9) Uani 1 1 d . . . . .
C58 C 0.5372(3) 0.7854(3) 0.5815(3) 0.0273(9) Uani 1 1 d . . . . .
C59 C 0.4938(3) 0.8194(3) 0.5245(3) 0.0298(10) Uani 1 1 d . . . . .
H59 H 0.460557 0.864686 0.540865 0.036 Uiso 1 1 calc R U . . .
C60 C 0.5028(3) 0.7822(3) 0.4420(3) 0.0289(9) Uani 1 1 d . . . . .
C61 C 0.4700(3) 0.8044(3) 0.3665(3) 0.0316(10) Uani 1 1 d . . . . .
C62 C 0.5466(3) 0.6904(3) 0.3255(3) 0.0287(9) Uani 1 1 d . . . . .
C64 C 0.5505(3) 0.7146(3) 0.4179(3) 0.0275(9) Uani 1 1 d . . . . .
C65 C 0.5931(3) 0.6801(3) 0.4741(3) 0.0268(9) Uani 1 1 d . . . . .
H65 H 0.625237 0.633923 0.457193 0.032 Uiso 1 1 calc R U . . .
C66 C 0.5853(3) 0.7184(3) 0.5575(3) 0.0270(9) Uani 1 1 d . . . . .
C67 C 0.6246(3) 0.7002(3) 0.6340(3) 0.0263(9) Uani 1 1 d . . . . .
C68 C 0.4836(3) 0.7507(3) 0.2162(3) 0.0313(10) Uani 1 1 d . . . . .
H68A H 0.426695 0.767813 0.200840 0.038 Uiso 1 1 calc R U . . .
H68B H 0.479573 0.688989 0.172398 0.038 Uiso 1 1 calc R U . . .
C69 C 0.5508(3) 0.8139(3) 0.2098(3) 0.0265(9) Uani 1 1 d . . . . .
C70 C 0.5465(3) 0.9121(3) 0.2602(3) 0.0322(10) Uani 1 1 d . . . . .
H70A H 0.487818 0.922491 0.237466 0.039 Uiso 1 1 calc R U . . .
H70B H 0.558580 0.926578 0.322961 0.039 Uiso 1 1 calc R U . . .
C71 C 0.6119(3) 0.9728(3) 0.2504(3) 0.0336(10) Uani 1 1 d . . . . .
H71 H 0.608368 1.036752 0.283600 0.040 Uiso 1 1 calc R U . . .
C72 C 0.7026(3) 0.9566(3) 0.2872(3) 0.0303(10) Uani 1 1 d . . . . .
H72A H 0.745708 0.996205 0.282004 0.036 Uiso 1 1 calc R U . . .
H72B H 0.715206 0.971299 0.350107 0.036 Uiso 1 1 calc R U . . .
C73 C 0.7091(2) 0.8592(3) 0.2373(3) 0.0234(8) Uani 1 1 d . . . . .
C74 C 0.6417(2) 0.7985(3) 0.2455(3) 0.0246(9) Uani 1 1 d . . . . .
H74A H 0.645140 0.735241 0.212657 0.029 Uiso 1 1 calc R U . . .
H74B H 0.654208 0.810949 0.307912 0.029 Uiso 1 1 calc R U . . .
C75 C 0.5320(3) 0.7924(3) 0.1130(3) 0.0321(10) Uani 1 1 d . . . . .
H75A H 0.473202 0.801552 0.088700 0.039 Uiso 1 1 calc R U . . .
H75B H 0.535081 0.729068 0.079777 0.039 Uiso 1 1 calc R U . . .
C76 C 0.5979(3) 0.8533(4) 0.1036(3) 0.0366(11) Uani 1 1 d . . . . .
H76 H 0.585137 0.838939 0.040203 0.044 Uiso 1 1 calc R U . . .
C77 C 0.6890(3) 0.8375(3) 0.1397(3) 0.0290(9) Uani 1 1 d . . . . .
H77A H 0.692782 0.774358 0.106490 0.035 Uiso 1 1 calc R U . . .
H77B H 0.731619 0.875983 0.132777 0.035 Uiso 1 1 calc R U . . .
C78 C 0.5930(3) 0.9510(4) 0.1536(4) 0.0411(12) Uani 1 1 d . . . . .
H78A H 0.534935 0.961873 0.129613 0.049 Uiso 1 1 calc R U . . .
H78B H 0.635541 0.989941 0.147035 0.049 Uiso 1 1 calc R U . . .
C79 C 0.7992(3) 0.8414(3) 0.2710(3) 0.0255(9) Uani 1 1 d . . . . .
H79A H 0.803771 0.781602 0.229625 0.031 Uiso 1 1 calc R U . . .
H79B H 0.841858 0.885994 0.271351 0.031 Uiso 1 1 calc R U . . .
C80 C 0.8623(3) 0.9226(3) 0.4360(3) 0.0263(9) Uani 1 1 d . . . . .
C81 C 0.8720(3) 0.8972(3) 0.5094(3) 0.0260(9) Uani 1 1 d . . . . .
C82 C 0.9088(3) 0.9492(3) 0.5990(3) 0.0260(9) Uani 1 1 d . . . . .
H82 H 0.932313 1.011010 0.623349 0.031 Uiso 1 1 calc R U . . .
C83 C 0.9085(2) 0.9043(3) 0.6500(3) 0.0241(8) Uani 1 1 d . . . . .
C84 C 0.9410(3) 0.9379(3) 0.7475(3) 0.0233(8) Uani 1 1 d . . . . .
C85 C 0.8896(2) 0.7855(3) 0.6859(3) 0.0239(8) Uani 1 1 d . . . . .
C86 C 0.8755(2) 0.8126(3) 0.6134(3) 0.0231(8) Uani 1 1 d . . . . .
C87 C 0.8405(3) 0.7602(3) 0.5242(3) 0.0258(9) Uani 1 1 d . . . . .
H87 H 0.819291 0.697872 0.499679 0.031 Uiso 1 1 calc R U . . .
C88 C 0.8389(2) 0.8062(3) 0.4735(3) 0.0238(8) Uani 1 1 d . . . . .
C89 C 0.8089(2) 0.7710(3) 0.3760(3) 0.0232(8) Uani 1 1 d . . . . .
C90 C 0.9428(3) 0.8644(3) 0.8496(3) 0.0263(9) Uani 1 1 d . . . . .
H90A H 0.993062 0.911940 0.891419 0.032 Uiso 1 1 calc R U . . .
H90B H 0.958329 0.806596 0.846156 0.032 Uiso 1 1 calc R U . . .
C91 C 0.2748(3) 0.7865(4) 0.5511(4) 0.0467(13) Uani 1 1 d . . . . .
H91A H 0.245447 0.725339 0.531151 0.070 Uiso 1 1 calc R U . . .
H91B H 0.251667 0.828279 0.593960 0.070 Uiso 1 1 calc R U . . .
H91C H 0.336594 0.791680 0.578310 0.070 Uiso 1 1 calc R U . . .
C92 C 0.2604(3) 0.8085(3) 0.4741(4) 0.0412(12) Uani 1 1 d . . . . .
H92A H 0.282635 0.765860 0.430069 0.049 Uiso 1 1 calc R U . . .
H92B H 0.198006 0.803449 0.446341 0.049 Uiso 1 1 calc R U . . .
C93 C 0.2763(3) 0.9294(3) 0.4386(3) 0.0366(11) Uani 1 1 d . . . . .
H93A H 0.214674 0.933676 0.427433 0.044 Uiso 1 1 calc R U . . .
H93B H 0.283629 0.887845 0.383021 0.044 Uiso 1 1 calc R U . . .
C94 C 0.3295(4) 1.0199(4) 0.4712(4) 0.0462(13) Uani 1 1 d . . . . .
H94A H 0.390444 1.015251 0.482616 0.069 Uiso 1 1 calc R U . . .
H94B H 0.320903 1.061029 0.525514 0.069 Uiso 1 1 calc R U . . .
H94C H 0.311874 1.042636 0.426837 0.069 Uiso 1 1 calc R U . . .
C95 C 0.5797(4) 0.5889(4) -0.1473(4) 0.0506(14) Uani 1 1 d . . . . .
H95A H 0.634230 0.582648 -0.159605 0.076 Uiso 1 1 calc R U . . .
H95B H 0.579016 0.652384 -0.114685 0.076 Uiso 1 1 calc R U . . .
H95C H 0.531809 0.563737 -0.202688 0.076 Uiso 1 1 calc R U . . .
C96 C 0.5705(3) 0.5401(4) -0.0939(4) 0.0473(13) Uani 1 1 d . . . . .
H96A H 0.518180 0.550477 -0.076586 0.057 Uiso 1 1 calc R U . . .
H96B H 0.565454 0.475055 -0.128442 0.057 Uiso 1 1 calc R U . . .
C97 C 0.6397(4) 0.5403(4) 0.0432(4) 0.0471(13) Uani 1 1 d . . . . .
H97A H 0.624409 0.474199 0.014063 0.057 Uiso 1 1 calc R U . . .
H97B H 0.594733 0.564007 0.068925 0.057 Uiso 1 1 calc R U . . .
C98 C 0.7250(4) 0.5693(4) 0.1135(4) 0.0553(16) Uani 1 1 d . . . . .
H98A H 0.766925 0.536424 0.089791 0.083 Uiso 1 1 calc R U . . .
H98B H 0.719640 0.556980 0.161997 0.083 Uiso 1 1 calc R U . . .
H98C H 0.744583 0.633516 0.134755 0.083 Uiso 1 1 calc R U . . .
N1 N 0.0761(2) 0.7312(2) 0.6684(2) 0.0253(7) Uani 1 1 d . . . . .
N2 N -0.0268(2) 0.6956(2) 0.2575(2) 0.0248(7) Uani 1 1 d . . . . .
N3 N 0.2271(2) 0.5275(2) 0.2041(3) 0.0310(8) Uani 1 1 d . . . . .
N4 N 0.3148(2) 0.5388(2) 0.6049(3) 0.0301(8) Uani 1 1 d . . . . .
N5 N 0.6026(2) 0.7620(2) 0.7033(2) 0.0252(7) Uani 1 1 d . . . . .
N6 N 0.5025(2) 0.7512(2) 0.3021(3) 0.0294(8) Uani 1 1 d . . . . .
N7 N 0.8214(2) 0.8451(2) 0.3588(2) 0.0249(7) Uani 1 1 d . . . . .
N8 N 0.9256(2) 0.8635(2) 0.7638(2) 0.0241(7) Uani 1 1 d . . . . .
O1 O 0.10766(19) 0.8808(2) 0.6993(2) 0.0326(7) Uani 1 1 d . . . . .
O2 O 0.00667(19) 0.8493(2) 0.3349(2) 0.0305(7) Uani 1 1 d . . . . .
O3 O -0.0672(2) 0.5453(2) 0.2218(2) 0.0327(7) Uani 1 1 d . . . . .
O4 O 0.01677(19) 0.5803(2) 0.5955(2) 0.0313(7) Uani 1 1 d . . . . .
O5 O 0.36704(19) 0.6062(2) 0.2663(2) 0.0367(8) Uani 1 1 d . . . . .
O6 O 0.44938(19) 0.6049(2) 0.6187(2) 0.0373(8) Uani 1 1 d . . . . .
O7 O 0.17520(19) 0.4589(2) 0.5435(2) 0.0324(7) Uani 1 1 d . . . . .
O8 O 0.1001(2) 0.4382(2) 0.1798(2) 0.0372(8) Uani 1 1 d . . . . .
O9 O 0.5088(2) 0.8626(2) 0.7194(2) 0.0369(8) Uani 1 1 d . . . . .
O10 O 0.4238(2) 0.8575(3) 0.3603(2) 0.0406(8) Uani 1 1 d . . . . .
O11 O 0.5744(2) 0.6315(2) 0.2788(2) 0.0328(7) Uani 1 1 d . . . . .
O12 O 0.6676(2) 0.6441(2) 0.6383(2) 0.0331(7) Uani 1 1 d . . . . .
O13 O 0.8854(2) 0.9941(2) 0.4391(2) 0.0386(8) Uani 1 1 d . . . . .
O14 O 0.9746(2) 1.0127(2) 0.8031(2) 0.0324(7) Uani 1 1 d . . . . .
O15 O 0.8763(2) 0.71117(19) 0.6817(2) 0.0302(7) Uani 1 1 d . . . . .
O16 O 0.78188(19) 0.69485(19) 0.3216(2) 0.0295(7) Uani 1 1 d . . . . .
O17 O 0.3035(2) 0.8968(2) 0.5031(2) 0.0361(7) Uani 1 1 d . . . . .
O18 O 0.6444(2) 0.5728(2) -0.0188(2) 0.0400(8) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C7 C1 C2 110.0(4) . . ?
C7 C1 C6 109.5(4) . . ?
C2 C1 C6 108.2(4) . . ?
C1 C2 C3 110.8(3) . . ?
C11 C3 C4 111.6(4) . . ?
C11 C3 C8 108.0(3) . . ?
C4 C3 C8 108.9(4) . . ?
C11 C3 C2 111.5(3) . . ?
C4 C3 C2 108.3(3) . . ?
C8 C3 C2 108.5(4) . . ?
C3 C4 C5 111.1(4) . . ?
C6 C5 C44 111.6(4) . . ?
C6 C5 C10 108.5(4) . . ?
C44 C5 C10 108.9(4) . . ?
C6 C5 C4 108.7(3) . . ?
C44 C5 C4 111.0(4) . . ?
C10 C5 C4 108.0(4) . . ?
C1 C6 C5 110.8(4) . . ?
C1 C7 C9 110.0(4) . . ?
C9 C8 C3 109.9(4) . . ?
C10 C9 C7 109.8(4) . . ?
C10 C9 C8 109.1(4) . . ?
C7 C9 C8 109.3(4) . . ?
C9 C10 C5 110.7(4) . . ?
N1 C11 C3 113.4(3) . . ?
O1 C12 N1 125.9(4) . . ?
O1 C12 C13 128.3(4) . . ?
N1 C12 C13 105.8(3) . . ?
C14 C13 C20 122.8(4) . . ?
C14 C13 C12 128.7(4) . . ?
C20 C13 C12 108.5(4) . . ?
C13 C14 C15 114.4(4) . . ?
C14 C15 C18 123.4(4) . . ?
C14 C15 C16 128.6(4) . . ?
C18 C15 C16 108.0(4) . . ?
O2 C16 N2 125.6(4) . . ?
O2 C16 C15 127.7(4) . . ?
N2 C16 C15 106.6(3) . . ?
O3 C17 N2 124.9(4) . . ?
O3 C17 C18 129.5(4) . . ?
N2 C17 C18 105.6(3) . . ?
C19 C18 C15 122.4(4) . . ?
C19 C18 C17 129.8(4) . . ?
C15 C18 C17 107.8(3) . . ?
C18 C19 C20 114.2(4) . . ?
C19 C20 C13 122.7(4) . . ?
C19 C20 C21 129.8(4) . . ?
C13 C20 C21 107.4(4) . . ?
O4 C21 N1 124.1(4) . . ?
O4 C21 C20 129.8(4) . . ?
N1 C21 C20 106.1(3) . . ?
N2 C22 C23 114.3(3) . . ?
C28 C23 C29 109.0(4) . . ?
C28 C23 C22 110.5(3) . . ?
C29 C23 C22 108.1(3) . . ?
C28 C23 C24 108.9(3) . . ?
C29 C23 C24 108.0(3) . . ?
C22 C23 C24 112.3(4) . . ?
C23 C24 C25 110.5(4) . . ?
C26 C25 C32 109.9(4) . . ?
C26 C25 C24 109.3(4) . . ?
C32 C25 C24 108.9(4) . . ?
C25 C26 C27 110.3(4) . . ?
C31 C27 C26 108.3(4) . . ?
C31 C27 C33 108.5(4) . . ?
C26 C27 C33 111.2(4) . . ?
C31 C27 C28 109.0(4) . . ?
C26 C27 C28 108.9(4) . . ?
C33 C27 C28 110.9(4) . . ?
C23 C28 C27 111.1(3) . . ?
C23 C29 C30 110.7(4) . . ?
C32 C30 C29 109.4(4) . . ?
C32 C30 C31 109.3(4) . . ?
C29 C30 C31 109.6(4) . . ?
C27 C31 C30 110.1(4) . . ?
C30 C32 C25 109.3(4) . . ?
N3 C33 C27 113.9(4) . . ?
O5 C34 N3 125.7(4) . . ?
O5 C34 C35 128.1(4) . . ?
N3 C34 C35 106.2(4) . . ?
C36 C35 C42 122.9(4) . . ?
C36 C35 C34 129.3(4) . . ?
C42 C35 C34 107.7(4) . . ?
C37 C36 C35 114.9(4) . . ?
C36 C37 C40 122.4(4) . . ?
C36 C37 C38 129.2(4) . . ?
C40 C37 C38 108.3(4) . . ?
O6 C38 N4 125.8(5) . . ?
O6 C38 C37 128.2(4) . . ?
N4 C38 C37 106.0(4) . . ?
O7 C39 N4 125.1(4) . . ?
O7 C39 C40 128.7(4) . . ?
N4 C39 C40 106.2(4) . . ?
C41 C40 C37 123.1(4) . . ?
C41 C40 C39 129.3(4) . . ?
C37 C40 C39 107.6(4) . . ?
C40 C41 C42 114.8(4) . . ?
C41 C42 C35 121.8(4) . . ?
C41 C42 C43 129.9(4) . . ?
C35 C42 C43 108.3(4) . . ?
O8 C43 N3 125.2(4) . . ?
O8 C43 C42 129.4(4) . . ?
N3 C43 C42 105.4(4) . . ?
N4 C44 C5 113.8(3) . . ?
C52 C46 C47 109.9(4) . . ?
C52 C46 C51 109.9(4) . . ?
C47 C46 C51 108.7(4) . . ?
C46 C47 C48 109.8(4) . . ?
C56 C48 C49 111.7(4) . . ?
C56 C48 C47 111.1(4) . . ?
C49 C48 C47 108.8(3) . . ?
C56 C48 C53 108.2(3) . . ?
C49 C48 C53 107.9(4) . . ?
C47 C48 C53 109.0(4) . . ?
C48 C49 C50 111.2(4) . . ?
C49 C50 C55 109.0(3) . . ?
C49 C50 C51 108.9(4) . . ?
C55 C50 C51 109.5(4) . . ?
C49 C50 C90 111.0(4) . . ?
C55 C50 C90 107.4(3) . . ?
C51 C50 C90 111.1(3) . . ?
C50 C51 C46 109.4(4) . . ?
C46 C52 C54 109.8(4) . . ?
C54 C53 C48 110.5(4) . . ?
C52 C54 C55 109.4(4) . . ?
C52 C54 C53 109.2(4) . . ?
C55 C54 C53 109.8(4) . . ?
C54 C55 C50 109.7(4) . . ?
N5 C56 C48 114.1(3) . . ?
O9 C57 N5 125.5(4) . . ?
O9 C57 C58 128.4(4) . . ?
N5 C57 C58 106.1(4) . . ?
C66 C58 C59 122.8(4) . . ?
C66 C58 C57 107.3(4) . . ?
C59 C58 C57 129.9(4) . . ?
C60 C59 C58 114.8(4) . . ?
C59 C60 C64 122.3(4) . . ?
C59 C60 C61 130.0(4) . . ?
C64 C60 C61 107.7(4) . . ?
O10 C61 N6 125.6(4) . . ?
O10 C61 C60 128.1(4) . . ?
N6 C61 C60 106.3(4) . . ?
O11 C62 N6 125.7(4) . . ?
O11 C62 C64 128.8(4) . . ?
N6 C62 C64 105.6(4) . . ?
C65 C64 C60 123.0(4) . . ?
C65 C64 C62 128.9(4) . . ?
C60 C64 C62 108.1(4) . . ?
C64 C65 C66 114.9(4) . . ?
C65 C66 C58 122.2(4) . . ?
C65 C66 C67 129.1(4) . . ?
C58 C66 C67 108.6(4) . . ?
O12 C67 N5 125.3(4) . . ?
O12 C67 C66 128.6(4) . . ?
N5 C67 C66 106.0(3) . . ?
N6 C68 C69 114.3(4) . . ?
C75 C69 C70 109.0(4) . . ?
C75 C69 C74 108.7(3) . . ?
C70 C69 C74 109.1(4) . . ?
C75 C69 C68 107.8(4) . . ?
C70 C69 C68 111.7(4) . . ?
C74 C69 C68 110.4(3) . . ?
C71 C70 C69 110.5(4) . . ?
C78 C71 C70 109.7(4) . . ?
C78 C71 C72 109.4(4) . . ?
C70 C71 C72 108.7(4) . . ?
C73 C72 C71 110.4(4) . . ?
C72 C73 C79 111.7(4) . . ?
C72 C73 C74 109.1(3) . . ?
C79 C73 C74 110.4(3) . . ?
C72 C73 C77 108.9(3) . . ?
C79 C73 C77 108.4(3) . . ?
C74 C73 C77 108.3(3) . . ?
C69 C74 C73 111.0(3) . . ?
C69 C75 C76 109.5(4) . . ?
C78 C76 C75 110.3(4) . . ?
C78 C76 C77 109.5(4) . . ?
C75 C76 C77 109.6(4) . . ?
C73 C77 C76 109.5(4) . . ?
C76 C78 C71 109.2(4) . . ?
N7 C79 C73 114.2(3) . . ?
O13 C80 N7 124.8(4) . . ?
O13 C80 C81 128.7(4) . . ?
N7 C80 C81 106.4(3) . . ?
C82 C81 C88 122.6(4) . . ?
C82 C81 C80 129.5(4) . . ?
C88 C81 C80 107.9(4) . . ?
C83 C82 C81 114.8(4) . . ?
C82 C83 C86 122.2(4) . . ?
C82 C83 C84 129.9(4) . . ?
C86 C83 C84 107.8(3) . . ?
O14 C84 N8 125.1(4) . . ?
O14 C84 C83 129.0(4) . . ?
N8 C84 C83 105.9(3) . . ?
O15 C85 N8 124.7(4) . . ?
O15 C85 C86 128.7(4) . . ?
N8 C85 C86 106.5(3) . . ?
C87 C86 C83 123.1(4) . . ?
C87 C86 C85 128.9(4) . . ?
C83 C86 C85 108.0(4) . . ?
C86 C87 C88 114.4(4) . . ?
C87 C88 C81 122.8(4) . . ?
C87 C88 C89 129.0(4) . . ?
C81 C88 C89 108.1(3) . . ?
O16 C89 N7 125.6(4) . . ?
O16 C89 C88 128.5(4) . . ?
N7 C89 C88 105.9(3) . . ?
N8 C90 C50 114.4(3) . . ?
O17 C92 C91 109.3(4) . . ?
O17 C93 C94 108.8(4) . . ?
O18 C96 C95 107.6(4) . . ?
O18 C97 C98 108.9(4) . . ?
C12 N1 C21 111.8(3) . . ?
C12 N1 C11 124.8(4) . . ?
C21 N1 C11 123.3(3) . . ?
C16 N2 C17 111.8(3) . . ?
C16 N2 C22 123.2(3) . . ?
C17 N2 C22 125.0(4) . . ?
C34 N3 C43 112.1(4) . . ?
C34 N3 C33 124.3(4) . . ?
C43 N3 C33 123.6(4) . . ?
C38 N4 C39 111.7(4) . . ?
C38 N4 C44 125.0(4) . . ?
C39 N4 C44 123.3(4) . . ?
C67 N5 C57 111.5(4) . . ?
C67 N5 C56 123.0(3) . . ?
C57 N5 C56 124.7(4) . . ?
C61 N6 C62 111.9(4) . . ?
C61 N6 C68 123.9(4) . . ?
C62 N6 C68 123.7(4) . . ?
C89 N7 C80 111.5(3) . . ?
C89 N7 C79 124.4(4) . . ?
C80 N7 C79 124.0(3) . . ?
C85 N8 C84 111.7(3) . . ?
C85 N8 C90 122.5(3) . . ?
C84 N8 C90 125.8(3) . . ?
C92 O17 C93 112.0(4) . . ?
C96 O18 C97 113.7(4) . . ?
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
C1 C7 1.513(7) . ?
C1 C2 1.526(6) . ?
C1 C6 1.535(7) . ?
C2 C3 1.545(6) . ?
C3 C11 1.534(5) . ?
C3 C4 1.535(6) . ?
C3 C8 1.540(6) . ?
C4 C5 1.541(6) . ?
C5 C6 1.536(6) . ?
C5 C44 1.537(7) . ?
C5 C10 1.538(6) . ?
C7 C9 1.530(7) . ?
C8 C9 1.538(6) . ?
C9 C10 1.524(7) . ?
C11 N1 1.456(5) . ?
C12 O1 1.208(5) . ?
C12 N1 1.394(5) . ?
C12 C13 1.492(6) . ?
C13 C14 1.377(6) . ?
C13 C20 1.400(6) . ?
C14 C15 1.384(6) . ?
C15 C18 1.394(5) . ?
C15 C16 1.492(6) . ?
C16 O2 1.214(5) . ?
C16 N2 1.380(6) . ?
C17 O3 1.207(5) . ?
C17 N2 1.415(5) . ?
C17 C18 1.497(6) . ?
C18 C19 1.390(6) . ?
C19 C20 1.394(6) . ?
C20 C21 1.491(6) . ?
C21 O4 1.213(5) . ?
C21 N1 1.406(5) . ?
C22 N2 1.461(5) . ?
C22 C23 1.538(6) . ?
C23 C28 1.531(6) . ?
C23 C29 1.531(6) . ?
C23 C24 1.538(6) . ?
C24 C25 1.539(6) . ?
C25 C26 1.529(7) . ?
C25 C32 1.538(7) . ?
C26 C27 1.536(6) . ?
C27 C31 1.536(6) . ?
C27 C33 1.540(6) . ?
C27 C28 1.543(6) . ?
C29 C30 1.534(6) . ?
C30 C32 1.522(7) . ?
C30 C31 1.541(7) . ?
C33 N3 1.466(6) . ?
C34 O5 1.216(5) . ?
C34 N3 1.385(6) . ?
C34 C35 1.488(6) . ?
C35 C36 1.387(7) . ?
C35 C42 1.403(6) . ?
C36 C37 1.377(6) . ?
C37 C40 1.395(6) . ?
C37 C38 1.486(7) . ?
C38 O6 1.212(5) . ?
C38 N4 1.398(5) . ?
C39 O7 1.209(5) . ?
C39 N4 1.399(6) . ?
C39 C40 1.491(6) . ?
C40 C41 1.384(6) . ?
C41 C42 1.390(6) . ?
C42 C43 1.480(7) . ?
C43 O8 1.207(5) . ?
C43 N3 1.414(5) . ?
C44 N4 1.460(6) . ?
C46 C52 1.527(7) . ?
C46 C47 1.540(7) . ?
C46 C51 1.543(6) . ?
C47 C48 1.540(6) . ?
C48 C56 1.529(6) . ?
C48 C49 1.533(6) . ?
C48 C53 1.542(6) . ?
C49 C50 1.534(6) . ?
C50 C55 1.534(6) . ?
C50 C51 1.535(6) . ?
C50 C90 1.546(6) . ?
C52 C54 1.528(7) . ?
C53 C54 1.530(6) . ?
C54 C55 1.529(6) . ?
C56 N5 1.465(5) . ?
C57 O9 1.209(5) . ?
C57 N5 1.398(5) . ?
C57 C58 1.496(6) . ?
C58 C66 1.393(6) . ?
C58 C59 1.394(6) . ?
C59 C60 1.386(6) . ?
C60 C64 1.396(6) . ?
C60 C61 1.487(6) . ?
C61 O10 1.211(5) . ?
C61 N6 1.391(6) . ?
C62 O11 1.204(5) . ?
C62 N6 1.399(5) . ?
C62 C64 1.493(6) . ?
C64 C65 1.384(6) . ?
C65 C66 1.391(6) . ?
C66 C67 1.481(6) . ?
C67 O12 1.212(5) . ?
C67 N5 1.397(6) . ?
C68 N6 1.454(6) . ?
C68 C69 1.544(6) . ?
C69 C75 1.529(6) . ?
C69 C70 1.529(6) . ?
C69 C74 1.531(5) . ?
C70 C71 1.528(6) . ?
C71 C78 1.527(7) . ?
C71 C72 1.539(6) . ?
C72 C73 1.527(6) . ?
C73 C79 1.528(5) . ?
C73 C74 1.535(5) . ?
C73 C77 1.539(6) . ?
C75 C76 1.532(6) . ?
C76 C78 1.524(7) . ?
C76 C77 1.539(6) . ?
C79 N7 1.462(5) . ?
C80 O13 1.205(5) . ?
C80 N7 1.401(5) . ?
C80 C81 1.484(6) . ?
C81 C82 1.389(6) . ?
C81 C88 1.393(6) . ?
C82 C83 1.380(6) . ?
C83 C86 1.402(6) . ?
C83 C84 1.496(6) . ?
C84 O14 1.210(5) . ?
C84 N8 1.402(5) . ?
C85 O15 1.212(5) . ?
C85 N8 1.400(5) . ?
C85 C86 1.481(6) . ?
C86 C87 1.382(6) . ?
C87 C88 1.385(6) . ?
C88 C89 1.494(6) . ?
C89 O16 1.205(5) . ?
C89 N7 1.399(5) . ?
C90 N8 1.453(5) . ?
C91 C92 1.501(7) . ?
C92 O17 1.417(6) . ?
C93 O17 1.422(6) . ?
C93 C94 1.501(7) . ?
C95 C96 1.499(7) . ?
C96 O18 1.411(6) . ?
C97 O18 1.416(6) . ?
C97 C98 1.492(8) . ?
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
C7 C1 C2 C3 -58.9(5) . . . . ?
C6 C1 C2 C3 60.7(5) . . . . ?
C1 C2 C3 C11 176.9(4) . . . . ?
C1 C2 C3 C4 -59.9(5) . . . . ?
C1 C2 C3 C8 58.2(5) . . . . ?
C11 C3 C4 C5 -178.4(3) . . . . ?
C8 C3 C4 C5 -59.3(4) . . . . ?
C2 C3 C4 C5 58.5(4) . . . . ?
C3 C4 C5 C6 -58.5(5) . . . . ?
C3 C4 C5 C44 178.5(3) . . . . ?
C3 C4 C5 C10 59.1(5) . . . . ?
C7 C1 C6 C5 59.5(5) . . . . ?
C2 C1 C6 C5 -60.4(5) . . . . ?
C44 C5 C6 C1 -178.1(4) . . . . ?
C10 C5 C6 C1 -58.1(5) . . . . ?
C4 C5 C6 C1 59.2(5) . . . . ?
C2 C1 C7 C9 59.5(5) . . . . ?
C6 C1 C7 C9 -59.3(5) . . . . ?
C11 C3 C8 C9 -179.7(4) . . . . ?
C4 C3 C8 C9 59.0(5) . . . . ?
C2 C3 C8 C9 -58.7(5) . . . . ?
C1 C7 C9 C10 59.5(5) . . . . ?
C1 C7 C9 C8 -60.2(5) . . . . ?
C3 C8 C9 C10 -59.9(5) . . . . ?
C3 C8 C9 C7 60.2(5) . . . . ?
C7 C9 C10 C5 -59.2(5) . . . . ?
C8 C9 C10 C5 60.7(5) . . . . ?
C6 C5 C10 C9 58.1(5) . . . . ?
C44 C5 C10 C9 179.7(4) . . . . ?
C4 C5 C10 C9 -59.7(5) . . . . ?
C4 C3 C11 N1 -54.9(5) . . . . ?
C8 C3 C11 N1 -174.5(4) . . . . ?
C2 C3 C11 N1 66.3(5) . . . . ?
O1 C12 C13 C14 2.3(7) . . . . ?
N1 C12 C13 C14 -177.7(4) . . . . ?
O1 C12 C13 C20 -176.9(4) . . . . ?
N1 C12 C13 C20 3.0(4) . . . . ?
C20 C13 C14 C15 -1.3(6) . . . . ?
C12 C13 C14 C15 179.6(4) . . . . ?
C13 C14 C15 C18 -0.4(6) . . . . ?
C13 C14 C15 C16 -179.3(4) . . . . ?
C14 C15 C16 O2 -7.8(7) . . . . ?
C18 C15 C16 O2 173.2(4) . . . . ?
C14 C15 C16 N2 174.0(4) . . . . ?
C18 C15 C16 N2 -5.0(4) . . . . ?
C14 C15 C18 C19 2.2(6) . . . . ?
C16 C15 C18 C19 -178.8(4) . . . . ?
C14 C15 C18 C17 -176.5(4) . . . . ?
C16 C15 C18 C17 2.6(4) . . . . ?
O3 C17 C18 C19 3.1(7) . . . . ?
N2 C17 C18 C19 -177.9(4) . . . . ?
O3 C17 C18 C15 -178.4(4) . . . . ?
N2 C17 C18 C15 0.6(4) . . . . ?
C15 C18 C19 C20 -2.0(6) . . . . ?
C17 C18 C19 C20 176.3(4) . . . . ?
C18 C19 C20 C13 0.3(6) . . . . ?
C18 C19 C20 C21 -179.5(4) . . . . ?
C14 C13 C20 C19 1.4(6) . . . . ?
C12 C13 C20 C19 -179.3(4) . . . . ?
C14 C13 C20 C21 -178.8(4) . . . . ?
C12 C13 C20 C21 0.5(4) . . . . ?
C19 C20 C21 O4 -4.5(7) . . . . ?
C13 C20 C21 O4 175.7(4) . . . . ?
C19 C20 C21 N1 175.9(4) . . . . ?
C13 C20 C21 N1 -3.9(4) . . . . ?
N2 C22 C23 C28 58.1(5) . . . . ?
N2 C22 C23 C29 177.3(4) . . . . ?
N2 C22 C23 C24 -63.7(5) . . . . ?
C28 C23 C24 C25 58.7(5) . . . . ?
C29 C23 C24 C25 -59.5(5) . . . . ?
C22 C23 C24 C25 -178.6(4) . . . . ?
C23 C24 C25 C26 -59.6(5) . . . . ?
C23 C24 C25 C32 60.5(5) . . . . ?
C32 C25 C26 C27 -59.7(5) . . . . ?
C24 C25 C26 C27 59.8(5) . . . . ?
C25 C26 C27 C31 59.3(5) . . . . ?
C25 C26 C27 C33 178.4(4) . . . . ?
C25 C26 C27 C28 -59.1(5) . . . . ?
C29 C23 C28 C27 58.9(5) . . . . ?
C22 C23 C28 C27 177.5(4) . . . . ?
C24 C23 C28 C27 -58.7(5) . . . . ?
C31 C27 C28 C23 -59.0(5) . . . . ?
C26 C27 C28 C23 59.0(5) . . . . ?
C33 C27 C28 C23 -178.4(4) . . . . ?
C28 C23 C29 C30 -58.8(5) . . . . ?
C22 C23 C29 C30 -179.0(4) . . . . ?
C24 C23 C29 C30 59.3(5) . . . . ?
C23 C29 C30 C32 -60.6(5) . . . . ?
C23 C29 C30 C31 59.2(5) . . . . ?
C26 C27 C31 C30 -59.9(5) . . . . ?
C33 C27 C31 C30 179.3(4) . . . . ?
C28 C27 C31 C30 58.5(5) . . . . ?
C32 C30 C31 C27 60.9(5) . . . . ?
C29 C30 C31 C27 -58.9(5) . . . . ?
C29 C30 C32 C25 60.2(5) . . . . ?
C31 C30 C32 C25 -59.8(5) . . . . ?
C26 C25 C32 C30 59.6(5) . . . . ?
C24 C25 C32 C30 -60.2(5) . . . . ?
C31 C27 C33 N3 -173.8(3) . . . . ?
C26 C27 C33 N3 67.2(5) . . . . ?
C28 C27 C33 N3 -54.1(5) . . . . ?
O5 C34 C35 C36 -0.3(8) . . . . ?
N3 C34 C35 C36 -179.8(4) . . . . ?
O5 C34 C35 C42 178.4(5) . . . . ?
N3 C34 C35 C42 -1.0(5) . . . . ?
C42 C35 C36 C37 -1.1(6) . . . . ?
C34 C35 C36 C37 177.5(4) . . . . ?
C35 C36 C37 C40 -0.2(6) . . . . ?
C35 C36 C37 C38 179.1(4) . . . . ?
C36 C37 C38 O6 -2.7(8) . . . . ?
C40 C37 C38 O6 176.7(4) . . . . ?
C36 C37 C38 N4 178.0(4) . . . . ?
C40 C37 C38 N4 -2.7(5) . . . . ?
C36 C37 C40 C41 1.5(7) . . . . ?
C38 C37 C40 C41 -177.9(4) . . . . ?
C36 C37 C40 C39 -180.0(4) . . . . ?
C38 C37 C40 C39 0.6(5) . . . . ?
O7 C39 C40 C41 2.2(7) . . . . ?
N4 C39 C40 C41 -180.0(4) . . . . ?
O7 C39 C40 C37 -176.2(4) . . . . ?
N4 C39 C40 C37 1.7(5) . . . . ?
C37 C40 C41 C42 -1.4(6) . . . . ?
C39 C40 C41 C42 -179.5(4) . . . . ?
C40 C41 C42 C35 0.0(6) . . . . ?
C40 C41 C42 C43 177.8(4) . . . . ?
C36 C35 C42 C41 1.2(7) . . . . ?
C34 C35 C42 C41 -177.6(4) . . . . ?
C36 C35 C42 C43 -176.9(4) . . . . ?
C34 C35 C42 C43 4.2(5) . . . . ?
C41 C42 C43 O8 -5.1(8) . . . . ?
C35 C42 C43 O8 172.9(5) . . . . ?
C41 C42 C43 N3 176.3(4) . . . . ?
C35 C42 C43 N3 -5.8(5) . . . . ?
C6 C5 C44 N4 -61.5(5) . . . . ?
C10 C5 C44 N4 178.7(4) . . . . ?
C4 C5 C44 N4 59.9(5) . . . . ?
C52 C46 C47 C48 -59.3(5) . . . . ?
C51 C46 C47 C48 61.0(5) . . . . ?
C46 C47 C48 C56 177.4(4) . . . . ?
C46 C47 C48 C49 -59.3(5) . . . . ?
C46 C47 C48 C53 58.2(5) . . . . ?
C56 C48 C49 C50 -178.2(3) . . . . ?
C47 C48 C49 C50 58.8(5) . . . . ?
C53 C48 C49 C50 -59.4(5) . . . . ?
C48 C49 C50 C55 60.0(5) . . . . ?
C48 C49 C50 C51 -59.4(4) . . . . ?
C48 C49 C50 C90 178.0(3) . . . . ?
C49 C50 C51 C46 60.1(5) . . . . ?
C55 C50 C51 C46 -59.0(5) . . . . ?
C90 C50 C51 C46 -177.4(4) . . . . ?
C52 C46 C51 C50 59.0(5) . . . . ?
C47 C46 C51 C50 -61.3(5) . . . . ?
C47 C46 C52 C54 60.1(5) . . . . ?
C51 C46 C52 C54 -59.5(5) . . . . ?
C56 C48 C53 C54 -179.9(4) . . . . ?
C49 C48 C53 C54 59.0(5) . . . . ?
C47 C48 C53 C54 -59.0(5) . . . . ?
C46 C52 C54 C55 60.0(5) . . . . ?
C46 C52 C54 C53 -60.1(5) . . . . ?
C48 C53 C54 C52 59.9(5) . . . . ?
C48 C53 C54 C55 -60.0(5) . . . . ?
C52 C54 C55 C50 -60.3(5) . . . . ?
C53 C54 C55 C50 59.5(5) . . . . ?
C49 C50 C55 C54 -58.9(5) . . . . ?
C51 C50 C55 C54 60.1(5) . . . . ?
C90 C50 C55 C54 -179.3(4) . . . . ?
C49 C48 C56 N5 -52.0(5) . . . . ?
C47 C48 C56 N5 69.7(5) . . . . ?
C53 C48 C56 N5 -170.6(4) . . . . ?
O9 C57 C58 C66 -175.1(4) . . . . ?
N5 C57 C58 C66 4.3(4) . . . . ?
O9 C57 C58 C59 6.4(8) . . . . ?
N5 C57 C58 C59 -174.2(4) . . . . ?
C66 C58 C59 C60 -0.7(6) . . . . ?
C57 C58 C59 C60 177.7(4) . . . . ?
C58 C59 C60 C64 1.2(6) . . . . ?
C58 C59 C60 C61 -176.6(4) . . . . ?
C59 C60 C61 O10 -4.6(8) . . . . ?
C64 C60 C61 O10 177.4(5) . . . . ?
C59 C60 C61 N6 175.9(4) . . . . ?
C64 C60 C61 N6 -2.2(5) . . . . ?
C59 C60 C64 C65 -0.7(7) . . . . ?
C61 C60 C64 C65 177.5(4) . . . . ?
C59 C60 C64 C62 180.0(4) . . . . ?
C61 C60 C64 C62 -1.8(5) . . . . ?
O11 C62 C64 C65 6.1(7) . . . . ?
N6 C62 C64 C65 -174.2(4) . . . . ?
O11 C62 C64 C60 -174.6(4) . . . . ?
N6 C62 C64 C60 5.1(4) . . . . ?
C60 C64 C65 C66 -0.3(6) . . . . ?
C62 C64 C65 C66 178.9(4) . . . . ?
C64 C65 C66 C58 0.8(6) . . . . ?
C64 C65 C66 C67 -177.6(4) . . . . ?
C59 C58 C66 C65 -0.3(6) . . . . ?
C57 C58 C66 C65 -179.0(4) . . . . ?
C59 C58 C66 C67 178.4(4) . . . . ?
C57 C58 C66 C67 -0.3(4) . . . . ?
C65 C66 C67 O12 -5.1(7) . . . . ?
C58 C66 C67 O12 176.4(4) . . . . ?
C65 C66 C67 N5 174.7(4) . . . . ?
C58 C66 C67 N5 -3.8(4) . . . . ?
N6 C68 C69 C75 169.0(4) . . . . ?
N6 C68 C69 C70 -71.2(5) . . . . ?
N6 C68 C69 C74 50.4(5) . . . . ?
C75 C69 C70 C71 -59.2(5) . . . . ?
C74 C69 C70 C71 59.3(5) . . . . ?
C68 C69 C70 C71 -178.3(4) . . . . ?
C69 C70 C71 C78 59.5(5) . . . . ?
C69 C70 C71 C72 -60.0(5) . . . . ?
C78 C71 C72 C73 -59.8(5) . . . . ?
C70 C71 C72 C73 60.0(5) . . . . ?
C71 C72 C73 C79 178.6(3) . . . . ?
C71 C72 C73 C74 -59.0(5) . . . . ?
C71 C72 C73 C77 59.0(4) . . . . ?
C75 C69 C74 C73 60.4(5) . . . . ?
C70 C69 C74 C73 -58.4(4) . . . . ?
C68 C69 C74 C73 178.5(4) . . . . ?
C72 C73 C74 C69 58.4(5) . . . . ?
C79 C73 C74 C69 -178.5(4) . . . . ?
C77 C73 C74 C69 -60.0(4) . . . . ?
C70 C69 C75 C76 59.0(5) . . . . ?
C74 C69 C75 C76 -59.8(5) . . . . ?
C68 C69 C75 C76 -179.5(4) . . . . ?
C69 C75 C76 C78 -60.1(5) . . . . ?
C69 C75 C76 C77 60.6(5) . . . . ?
C72 C73 C77 C76 -59.2(4) . . . . ?
C79 C73 C77 C76 179.1(4) . . . . ?
C74 C73 C77 C76 59.3(4) . . . . ?
C78 C76 C77 C73 60.7(5) . . . . ?
C75 C76 C77 C73 -60.4(5) . . . . ?
C75 C76 C78 C71 59.8(5) . . . . ?
C77 C76 C78 C71 -61.0(5) . . . . ?
C70 C71 C78 C76 -59.1(5) . . . . ?
C72 C71 C78 C76 60.1(5) . . . . ?
C72 C73 C79 N7 69.6(4) . . . . ?
C74 C73 C79 N7 -52.0(5) . . . . ?
C77 C73 C79 N7 -170.4(3) . . . . ?
O13 C80 C81 C82 0.8(8) . . . . ?
N7 C80 C81 C82 179.6(4) . . . . ?
O13 C80 C81 C88 -177.3(5) . . . . ?
N7 C80 C81 C88 1.5(5) . . . . ?
C88 C81 C82 C83 -1.3(6) . . . . ?
C80 C81 C82 C83 -179.1(4) . . . . ?
C81 C82 C83 C86 1.6(6) . . . . ?
C81 C82 C83 C84 -179.2(4) . . . . ?
C82 C83 C84 O14 0.2(7) . . . . ?
C86 C83 C84 O14 179.5(4) . . . . ?
C82 C83 C84 N8 -179.1(4) . . . . ?
C86 C83 C84 N8 0.2(4) . . . . ?
C82 C83 C86 C87 -0.4(6) . . . . ?
C84 C83 C86 C87 -179.7(4) . . . . ?
C82 C83 C86 C85 177.0(4) . . . . ?
C84 C83 C86 C85 -2.4(4) . . . . ?
O15 C85 C86 C87 3.2(7) . . . . ?
N8 C85 C86 C87 -179.1(4) . . . . ?
O15 C85 C86 C83 -174.0(4) . . . . ?
N8 C85 C86 C83 3.7(4) . . . . ?
C83 C86 C87 C88 -1.3(6) . . . . ?
C85 C86 C87 C88 -178.1(4) . . . . ?
C86 C87 C88 C81 1.7(6) . . . . ?
C86 C87 C88 C89 177.6(4) . . . . ?
C82 C81 C88 C87 -0.4(6) . . . . ?
C80 C81 C88 C87 177.8(4) . . . . ?
C82 C81 C88 C89 -177.1(4) . . . . ?
C80 C81 C88 C89 1.1(4) . . . . ?
C87 C88 C89 O16 -2.0(7) . . . . ?
C81 C88 C89 O16 174.5(4) . . . . ?
C87 C88 C89 N7 -179.8(4) . . . . ?
C81 C88 C89 N7 -3.3(4) . . . . ?
C49 C50 C90 N8 51.1(5) . . . . ?
C55 C50 C90 N8 170.2(4) . . . . ?
C51 C50 C90 N8 -70.1(5) . . . . ?
O1 C12 N1 C21 174.3(4) . . . . ?
C13 C12 N1 C21 -5.7(4) . . . . ?
O1 C12 N1 C11 -3.4(6) . . . . ?
C13 C12 N1 C11 176.7(3) . . . . ?
O4 C21 N1 C12 -173.6(4) . . . . ?
C20 C21 N1 C12 6.0(4) . . . . ?
O4 C21 N1 C11 4.1(6) . . . . ?
C20 C21 N1 C11 -176.3(3) . . . . ?
C3 C11 N1 C12 -88.7(5) . . . . ?
C3 C11 N1 C21 93.9(4) . . . . ?
O2 C16 N2 C17 -172.7(4) . . . . ?
C15 C16 N2 C17 5.5(4) . . . . ?
O2 C16 N2 C22 5.0(6) . . . . ?
C15 C16 N2 C22 -176.8(3) . . . . ?
O3 C17 N2 C16 175.2(4) . . . . ?
C18 C17 N2 C16 -3.9(4) . . . . ?
O3 C17 N2 C22 -2.5(6) . . . . ?
C18 C17 N2 C22 178.4(3) . . . . ?
C23 C22 N2 C16 84.3(5) . . . . ?
C23 C22 N2 C17 -98.4(5) . . . . ?
O5 C34 N3 C43 177.7(4) . . . . ?
C35 C34 N3 C43 -2.8(5) . . . . ?
O5 C34 N3 C33 -2.8(7) . . . . ?
C35 C34 N3 C33 176.7(4) . . . . ?
O8 C43 N3 C34 -173.5(4) . . . . ?
C42 C43 N3 C34 5.3(5) . . . . ?
O8 C43 N3 C33 7.1(7) . . . . ?
C42 C43 N3 C33 -174.2(4) . . . . ?
C27 C33 N3 C34 -91.0(5) . . . . ?
C27 C33 N3 C43 88.5(5) . . . . ?
O6 C38 N4 C39 -175.5(4) . . . . ?
C37 C38 N4 C39 3.9(5) . . . . ?
O6 C38 N4 C44 5.5(7) . . . . ?
C37 C38 N4 C44 -175.1(4) . . . . ?
O7 C39 N4 C38 174.4(4) . . . . ?
C40 C39 N4 C38 -3.5(5) . . . . ?
O7 C39 N4 C44 -6.5(7) . . . . ?
C40 C39 N4 C44 175.5(4) . . . . ?
C5 C44 N4 C38 87.0(5) . . . . ?
C5 C44 N4 C39 -91.8(5) . . . . ?
O12 C67 N5 C57 -173.4(4) . . . . ?
C66 C67 N5 C57 6.8(4) . . . . ?
O12 C67 N5 C56 -3.1(6) . . . . ?
C66 C67 N5 C56 177.1(3) . . . . ?
O9 C57 N5 C67 172.4(4) . . . . ?
C58 C57 N5 C67 -7.0(4) . . . . ?
O9 C57 N5 C56 2.3(7) . . . . ?
C58 C57 N5 C56 -177.1(3) . . . . ?
C48 C56 N5 C67 95.7(5) . . . . ?
C48 C56 N5 C57 -95.3(5) . . . . ?
O10 C61 N6 C62 -173.9(4) . . . . ?
C60 C61 N6 C62 5.7(5) . . . . ?
O10 C61 N6 C68 -1.4(7) . . . . ?
C60 C61 N6 C68 178.2(4) . . . . ?
O11 C62 N6 C61 173.0(4) . . . . ?
C64 C62 N6 C61 -6.7(5) . . . . ?
O11 C62 N6 C68 0.5(7) . . . . ?
C64 C62 N6 C68 -179.3(3) . . . . ?
C69 C68 N6 C61 94.2(5) . . . . ?
C69 C68 N6 C62 -94.1(5) . . . . ?
O16 C89 N7 C80 -173.5(4) . . . . ?
C88 C89 N7 C80 4.4(4) . . . . ?
O16 C89 N7 C79 3.2(6) . . . . ?
C88 C89 N7 C79 -178.9(3) . . . . ?
O13 C80 N7 C89 175.1(4) . . . . ?
C81 C80 N7 C89 -3.8(5) . . . . ?
O13 C80 N7 C79 -1.6(7) . . . . ?
C81 C80 N7 C79 179.6(3) . . . . ?
C73 C79 N7 C89 92.6(5) . . . . ?
C73 C79 N7 C80 -91.2(5) . . . . ?
O15 C85 N8 C84 174.1(4) . . . . ?
C86 C85 N8 C84 -3.7(4) . . . . ?
O15 C85 N8 C90 -6.7(6) . . . . ?
C86 C85 N8 C90 175.5(3) . . . . ?
O14 C84 N8 C85 -177.1(4) . . . . ?
C83 C84 N8 C85 2.3(4) . . . . ?
O14 C84 N8 C90 3.7(6) . . . . ?
C83 C84 N8 C90 -176.9(3) . . . . ?
C50 C90 N8 C85 -88.8(5) . . . . ?
C50 C90 N8 C84 90.3(5) . . . . ?
C91 C92 O17 C93 -166.0(4) . . . . ?
C94 C93 O17 C92 -175.7(4) . . . . ?
C95 C96 O18 C97 172.7(5) . . . . ?
C98 C97 O18 C96 172.6(5) . . . . ?
