#------------------------------------------------------------------------------
#$Date: 2024-07-05 20:35:49 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293189 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/31/7063190.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_7063190
loop_
_publ_author_name
'Sobov, Pavel A.'
'Faraonov, Maxim A.'
'Khasanov, Salavat S.'
'Otsuka, Akihiro'
'Yamochi, Hideki'
'Kitagawa, Hiroshi'
'Konarev, Dmitri V.'
_publ_section_title
;
 Monomers and dimers of fullerenes in the radical anion salts with dyes,
 (astrophloxine+)2(C60˙−)2 and
 (astrophloxine+)2(C70−)2: suppression of the C60˙−
 dimerization by π-stacking
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10002
_journal_page_last               10009
_journal_paper_doi               10.1039/D4NJ01402B
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C70, C27 H33 N2'
_chemical_formula_sum            'C97 H33 N2'
_chemical_formula_weight         1226.25
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-01-30
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-03-13 deposited with the CCDC.	2024-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.748(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6964(4)
_cell_length_b                   15.0127(7)
_cell_length_c                   33.7803(14)
_cell_measurement_reflns_used    3617
_cell_measurement_temperature    103.0(10)
_cell_measurement_theta_max      24.6700
_cell_measurement_theta_min      2.3870
_cell_volume                     5418.3(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    WinGx
_computing_publication_material  WinGx
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      103.0(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2283
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.1619
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23415
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.263
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       plate
_exptl_crystal_F_000             2516
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.033
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         10916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1852
_refine_ls_R_factor_gt           0.0819
_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)+(0.0386P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1603
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5295
_reflns_number_total             10916
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj01402b2.cif
_cod_data_source_block           C70-dimer-Astrophloxine
_cod_depositor_comments
'Adding full bibliography for 7063190--7063191.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7063190
_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_min   0.973
_shelx_estimated_absorpt_t_max   0.997
_shelxl_version_number           2013-2
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_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
C101 C 0.4503(3) 0.7462(2) 0.15948(12) 0.0334(10) Uani 1 1 d . . . . .
H101 H 0.4265 0.7469 0.1862 0.040 Uiso 1 1 calc R U . . .
C102 C 0.5690(3) 0.7153(3) 0.15181(12) 0.0356(11) Uani 1 1 d . . . . .
H102 H 0.5961 0.7211 0.1256 0.043 Uiso 1 1 calc R U . . .
C103 C 0.6511(4) 0.6763(3) 0.17999(11) 0.0337(10) Uani 1 1 d . . . . .
C104 C 0.6319(4) 0.6581(3) 0.22428(11) 0.0313(10) Uani 1 1 d . . . . .
C105 C 0.7499(3) 0.6059(2) 0.23589(12) 0.0294(10) Uani 1 1 d . . . . .
C106 C 0.7861(4) 0.5648(3) 0.27072(12) 0.0339(10) Uani 1 1 d . . . . .
H106 H 0.7364 0.5690 0.2932 0.041 Uiso 1 1 calc R U . . .
C107 C 0.8987(4) 0.5164(3) 0.27247(12) 0.0361(11) Uani 1 1 d . . . . .
H107 H 0.9244 0.4866 0.2963 0.043 Uiso 1 1 calc R U . . .
C108 C 0.9721(4) 0.5113(3) 0.24033(12) 0.0385(11) Uani 1 1 d . . . . .
H108 H 1.0480 0.4784 0.2422 0.046 Uiso 1 1 calc R U . . .
C109 C 0.9361(4) 0.5539(3) 0.20506(13) 0.0427(11) Uani 1 1 d . . . . .
H109 H 0.9866 0.5514 0.1827 0.051 Uiso 1 1 calc R U . . .
C110 C 0.8239(4) 0.6001(3) 0.20369(12) 0.0379(11) Uani 1 1 d . . . . .
N111 N 0.7666(3) 0.6462(2) 0.17137(10) 0.0437(10) Uani 1 1 d . . . . .
C112 C 0.8278(4) 0.6573(3) 0.13230(12) 0.0412(12) Uani 1 1 d . . . . .
H11A H 0.7985 0.7131 0.1193 0.049 Uiso 1 1 calc R U . . .
H11B H 0.9198 0.6609 0.1368 0.049 Uiso 1 1 calc R U . . .
C113 C 0.7952(4) 0.5809(3) 0.10688(13) 0.0471(12) Uani 1 1 d . . . . .
H11C H 0.8124 0.5256 0.1216 0.071 Uiso 1 1 calc R U . . .
H11D H 0.8452 0.5824 0.0833 0.071 Uiso 1 1 calc R U . . .
H11E H 0.7060 0.5835 0.0988 0.071 Uiso 1 1 calc R U . . .
C114 C 0.6291(4) 0.7459(3) 0.24748(12) 0.0418(11) Uani 1 1 d . . . . .
H11F H 0.6273 0.7330 0.2759 0.063 Uiso 1 1 calc R U . . .
H11G H 0.5542 0.7798 0.2390 0.063 Uiso 1 1 calc R U . . .
H11H H 0.7040 0.7808 0.2423 0.063 Uiso 1 1 calc R U . . .
C115 C 0.5171(3) 0.5995(3) 0.23179(12) 0.0399(11) Uani 1 1 d . . . . .
H11I H 0.5209 0.5449 0.2160 0.060 Uiso 1 1 calc R U . . .
H11J H 0.4404 0.6322 0.2242 0.060 Uiso 1 1 calc R U . . .
H11K H 0.5170 0.5840 0.2600 0.060 Uiso 1 1 calc R U . . .
C116 C 0.3644(3) 0.7763(2) 0.13049(12) 0.0316(10) Uani 1 1 d . . . . .
H116 H 0.3901 0.7784 0.1040 0.038 Uiso 1 1 calc R U . . .
C117 C 0.2426(3) 0.8036(2) 0.13750(11) 0.0263(9) Uani 1 1 d . . . . .
C118 C 0.1794(3) 0.8108(2) 0.17696(11) 0.0264(9) Uani 1 1 d . . . . .
C119 C 0.0493(4) 0.8443(2) 0.16378(11) 0.0277(10) Uani 1 1 d . . . . .
C120 C -0.0527(4) 0.8637(2) 0.18564(12) 0.0345(10) Uani 1 1 d . . . . .
H120 H -0.0497 0.8570 0.2136 0.041 Uiso 1 1 calc R U . . .
C121 C -0.1615(4) 0.8938(3) 0.16472(13) 0.0373(11) Uani 1 1 d . . . . .
H121 H -0.2339 0.9063 0.1789 0.045 Uiso 1 1 calc R U . . .
C122 C -0.1661(4) 0.9056(2) 0.12421(12) 0.0334(10) Uani 1 1 d . . . . .
H122 H -0.2403 0.9281 0.1113 0.040 Uiso 1 1 calc R U . . .
C123 C -0.0625(3) 0.8848(2) 0.10170(12) 0.0289(10) Uani 1 1 d . . . . .
H123 H -0.0647 0.8922 0.0737 0.035 Uiso 1 1 calc R U . . .
C124 C 0.0427(3) 0.8530(2) 0.12261(11) 0.0244(9) Uani 1 1 d . . . . .
N125 N 0.1597(3) 0.82709(19) 0.10787(9) 0.0253(8) Uani 1 1 d . . . . .
C126 C 0.1798(3) 0.8172(2) 0.06532(10) 0.0257(9) Uani 1 1 d . . . . .
H12A H 0.2652 0.8375 0.0598 0.031 Uiso 1 1 calc R U . . .
H12B H 0.1194 0.8553 0.0500 0.031 Uiso 1 1 calc R U . . .
C127 C 0.1635(3) 0.7212(2) 0.05212(11) 0.0328(10) Uani 1 1 d . . . . .
H12C H 0.2227 0.6834 0.0675 0.049 Uiso 1 1 calc R U . . .
H12D H 0.1795 0.7164 0.0239 0.049 Uiso 1 1 calc R U . . .
H12E H 0.0778 0.7018 0.0565 0.049 Uiso 1 1 calc R U . . .
C128 C 0.2438(3) 0.8790(2) 0.20535(11) 0.0350(11) Uani 1 1 d . . . . .
H12F H 0.2482 0.9369 0.1921 0.053 Uiso 1 1 calc R U . . .
H12G H 0.3286 0.8585 0.2129 0.053 Uiso 1 1 calc R U . . .
H12H H 0.1955 0.8850 0.2291 0.053 Uiso 1 1 calc R U . . .
C129 C 0.1688(4) 0.7187(2) 0.19669(11) 0.0340(10) Uani 1 1 d . . . . .
H12I H 0.1093 0.7220 0.2178 0.051 Uiso 1 1 calc R U . . .
H12J H 0.2510 0.7006 0.2080 0.051 Uiso 1 1 calc R U . . .
H12K H 0.1393 0.6750 0.1768 0.051 Uiso 1 1 calc R U . . .
C201 C 0.4741(3) 0.0402(2) 0.01240(11) 0.0286(10) Uani 1 1 d . . . . .
C202 C 0.5757(3) 0.0774(2) 0.04197(12) 0.0287(10) Uani 1 1 d . . . . .
C203 C 0.6222(3) 0.1606(3) 0.02772(11) 0.0287(10) Uani 1 1 d . . . . .
C204 C 0.5430(3) 0.1894(3) -0.00595(11) 0.0294(10) Uani 1 1 d . . . . .
C205 C 0.4466(3) 0.1236(3) -0.01312(11) 0.0288(10) Uani 1 1 d . . . . .
C206 C 0.3264(4) 0.1521(2) -0.02371(11) 0.0267(9) Uani 1 1 d . . . . .
C207 C 0.2167(3) 0.1126(3) -0.00608(11) 0.0278(10) Uani 1 1 d . . . . .
C208 C 0.2372(3) 0.0486(2) 0.02341(12) 0.0270(9) Uani 1 1 d . . . . .
C209 C 0.3582(3) 0.0165(2) 0.03488(12) 0.0268(10) Uani 1 1 d . . . . .
C210 C 0.3618(4) 0.0050(2) 0.07655(12) 0.0279(10) Uani 1 1 d . . . . .
C211 C 0.4679(4) 0.0237(2) 0.10063(12) 0.0321(10) Uani 1 1 d . . . . .
C212 C 0.5754(3) 0.0636(3) 0.08223(12) 0.0294(10) Uani 1 1 d . . . . .
C213 C 0.6265(3) 0.1301(3) 0.10968(12) 0.0306(10) Uani 1 1 d . . . . .
C214 C 0.6758(3) 0.2088(3) 0.09560(12) 0.0314(10) Uani 1 1 d . . . . .
C215 C 0.6748(3) 0.2241(3) 0.05355(12) 0.0325(10) Uani 1 1 d . . . . .
C216 C 0.6479(3) 0.3181(3) 0.04754(12) 0.0315(10) Uani 1 1 d . . . . .
C217 C 0.5719(4) 0.3446(3) 0.01546(12) 0.0303(10) Uani 1 1 d . . . . .
C218 C 0.5197(4) 0.2798(3) -0.01270(12) 0.0319(10) Uani 1 1 d . . . . .
C219 C 0.3950(4) 0.3086(3) -0.02397(11) 0.0301(10) Uani 1 1 d . . . . .
C220 C 0.3010(4) 0.2463(3) -0.02907(10) 0.0281(10) Uani 1 1 d . . . . .
C221 C 0.1773(4) 0.2652(3) -0.01517(11) 0.0290(10) Uani 1 1 d . . . . .
C222 C 0.1269(3) 0.1827(3) -0.00074(11) 0.0282(10) Uani 1 1 d . . . . .
C223 C 0.0454(3) 0.1827(3) 0.03139(12) 0.0290(10) Uani 1 1 d . . . . .
C224 C 0.0624(3) 0.1141(3) 0.06168(12) 0.0299(10) Uani 1 1 d . . . . .
C225 C 0.1598(3) 0.0510(2) 0.05796(11) 0.0262(9) Uani 1 1 d . . . . .
C226 C 0.2372(4) 0.0235(2) 0.09125(12) 0.0316(10) Uani 1 1 d . . . . .
C227 C 0.2217(4) 0.0572(3) 0.12941(12) 0.0329(10) Uani 1 1 d . . . . .
C228 C 0.3341(4) 0.0804(3) 0.15446(12) 0.0330(10) Uani 1 1 d . . . . .
C229 C 0.4536(4) 0.0659(3) 0.13823(12) 0.0323(10) Uani 1 1 d . . . . .
C230 C 0.5524(3) 0.1318(3) 0.14394(11) 0.0298(10) Uani 1 1 d . . . . .
C231 C 0.5346(4) 0.2104(3) 0.16597(11) 0.0312(10) Uani 1 1 d . . . . .
C232 C 0.5859(4) 0.2947(3) 0.15116(12) 0.0325(10) Uani 1 1 d . . . . .
C233 C 0.6522(3) 0.2914(3) 0.11568(12) 0.0329(10) Uani 1 1 d . . . . .
C234 C 0.6345(3) 0.3595(3) 0.08589(12) 0.0320(10) Uani 1 1 d . . . . .
C235 C 0.5502(4) 0.4319(2) 0.09101(12) 0.0324(10) Uani 1 1 d . . . . .
C236 C 0.4708(4) 0.4598(3) 0.05709(12) 0.0351(11) Uani 1 1 d . . . . .
C237 C 0.4798(4) 0.4139(3) 0.02069(12) 0.0337(10) Uani 1 1 d . . . . .
C238 C 0.3703(4) 0.3916(3) -0.00376(12) 0.0328(10) Uani 1 1 d . . . . .
C239 C 0.2486(4) 0.4144(2) 0.00773(12) 0.0340(10) Uani 1 1 d . . . . .
C240 C 0.1475(4) 0.3486(2) 0.00169(11) 0.0304(10) Uani 1 1 d . . . . .
C241 C 0.0471(3) 0.3497(3) 0.02817(12) 0.0306(10) Uani 1 1 d . . . . .
C242 C -0.0013(3) 0.2669(3) 0.04270(12) 0.0310(10) Uani 1 1 d . . . . .
C243 C -0.0398(3) 0.2833(3) 0.08285(13) 0.0341(11) Uani 1 1 d . . . . .
C244 C -0.0239(3) 0.2185(3) 0.11121(13) 0.0342(11) Uani 1 1 d . . . . .
C245 C 0.0304(3) 0.1334(3) 0.10165(12) 0.0315(10) Uani 1 1 d . . . . .
C246 C 0.1091(4) 0.1048(3) 0.13516(11) 0.0301(10) Uani 1 1 d . . . . .
C247 C 0.1017(4) 0.1723(3) 0.16538(12) 0.0367(11) Uani 1 1 d . . . . .
C248 C 0.2078(4) 0.1943(3) 0.18854(11) 0.0346(10) Uani 1 1 d . . . . .
C249 C 0.3267(4) 0.1493(3) 0.18217(11) 0.0313(10) Uani 1 1 d . . . . .
C250 C 0.4253(4) 0.2143(3) 0.18836(11) 0.0306(10) Uani 1 1 d . . . . .
C251 C 0.3689(4) 0.2975(3) 0.19792(11) 0.0311(10) Uani 1 1 d . . . . .
C252 C 0.4168(4) 0.3771(3) 0.18419(11) 0.0327(10) Uani 1 1 d . . . . .
C253 C 0.5245(4) 0.3751(3) 0.15934(12) 0.0313(10) Uani 1 1 d . . . . .
C254 C 0.5064(4) 0.4429(3) 0.12970(12) 0.0314(10) Uani 1 1 d . . . . .
C255 C 0.3878(4) 0.4877(2) 0.13583(12) 0.0323(10) Uani 1 1 d . . . . .
C256 C 0.3134(4) 0.5145(2) 0.10378(12) 0.0325(10) Uani 1 1 d . . . . .
C257 C 0.3520(4) 0.4988(2) 0.06412(12) 0.0339(10) Uani 1 1 d . . . . .
C258 C 0.2425(4) 0.4755(2) 0.03949(12) 0.0323(10) Uani 1 1 d . . . . .
C259 C 0.1350(4) 0.4779(2) 0.06431(12) 0.0327(10) Uani 1 1 d . . . . .
C260 C 0.0404(4) 0.4160(3) 0.05856(12) 0.0331(10) Uani 1 1 d . . . . .
C261 C -0.0146(3) 0.3757(3) 0.09251(13) 0.0384(11) Uani 1 1 d . . . . .
C262 C 0.0178(4) 0.2422(3) 0.15118(12) 0.0339(10) Uani 1 1 d . . . . .
C263 C 0.2335(4) 0.2855(3) 0.19855(11) 0.0342(10) Uani 1 1 d . . . . .
C264 C 0.3329(4) 0.4470(3) 0.16987(12) 0.0360(11) Uani 1 1 d . . . . .
C265 C 0.1786(4) 0.5024(3) 0.10402(13) 0.0339(10) Uani 1 1 d . . . . .
C266 C 0.1258(4) 0.4645(3) 0.13639(13) 0.0358(11) Uani 1 1 d . . . . .
C267 C 0.0259(3) 0.3983(3) 0.13082(13) 0.0374(11) Uani 1 1 d . . . . .
C268 C 0.0421(3) 0.3302(3) 0.16062(12) 0.0333(10) Uani 1 1 d . . . . .
C269 C 0.1532(4) 0.3533(3) 0.18489(11) 0.0343(10) Uani 1 1 d . . . . .
C270 C 0.2042(4) 0.4357(3) 0.17031(12) 0.0319(10) 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C116 C101 C102 123.9(4) . . ?
C101 C102 C103 124.4(4) . . ?
N111 C103 C102 122.9(4) . . ?
N111 C103 C104 108.2(3) . . ?
C102 C103 C104 128.9(4) . . ?
C105 C104 C114 110.3(3) . . ?
C105 C104 C115 108.7(3) . . ?
C114 C104 C115 111.8(3) . . ?
C105 C104 C103 101.2(3) . . ?
C114 C104 C103 110.5(3) . . ?
C115 C104 C103 113.8(3) . . ?
C106 C105 C110 120.0(4) . . ?
C106 C105 C104 130.7(4) . . ?
C110 C105 C104 109.3(3) . . ?
C105 C106 C107 118.5(4) . . ?
C108 C107 C106 121.1(4) . . ?
C107 C108 C109 120.5(4) . . ?
C110 C109 C108 117.6(4) . . ?
C105 C110 C109 122.3(4) . . ?
C105 C110 N111 109.6(3) . . ?
C109 C110 N111 128.1(4) . . ?
C103 N111 C110 111.3(3) . . ?
C103 N111 C112 125.9(3) . . ?
C110 N111 C112 122.7(3) . . ?
C113 C112 N111 108.9(3) . . ?
C101 C116 C117 124.6(4) . . ?
N125 C117 C116 122.3(4) . . ?
N125 C117 C118 109.0(3) . . ?
C116 C117 C118 128.6(3) . . ?
C119 C118 C117 101.8(3) . . ?
C119 C118 C129 109.7(3) . . ?
C117 C118 C129 111.0(3) . . ?
C119 C118 C128 109.7(3) . . ?
C117 C118 C128 112.7(3) . . ?
C129 C118 C128 111.5(3) . . ?
C120 C119 C124 120.7(4) . . ?
C120 C119 C118 130.4(4) . . ?
C124 C119 C118 108.9(3) . . ?
C119 C120 C121 117.1(4) . . ?
C122 C121 C120 122.0(4) . . ?
C121 C122 C123 121.0(4) . . ?
C124 C123 C122 116.2(4) . . ?
C123 C124 C119 122.8(4) . . ?
C123 C124 N125 128.5(4) . . ?
C119 C124 N125 108.6(3) . . ?
C117 N125 C124 111.6(3) . . ?
C117 N125 C126 125.2(3) . . ?
C124 N125 C126 122.7(3) . . ?
N125 C126 C127 111.3(3) . . ?
C209 C201 C205 109.2(3) . . ?
C209 C201 C202 109.0(3) . . ?
C205 C201 C202 100.2(3) . . ?
C209 C201 C201 113.5(4) . 3_655 ?
C205 C201 C201 112.7(4) . 3_655 ?
C202 C201 C201 111.4(4) . 3_655 ?
C212 C202 C203 118.6(4) . . ?
C212 C202 C201 123.4(4) . . ?
C203 C202 C201 110.0(3) . . ?
C215 C203 C202 121.4(4) . . ?
C215 C203 C204 119.4(4) . . ?
C202 C203 C204 108.8(3) . . ?
C218 C204 C205 121.2(3) . . ?
C218 C204 C203 120.7(4) . . ?
C205 C204 C203 108.3(3) . . ?
C206 C205 C204 118.7(4) . . ?
C206 C205 C201 123.1(3) . . ?
C204 C205 C201 110.3(3) . . ?
C205 C206 C220 120.0(3) . . ?
C205 C206 C207 121.4(3) . . ?
C220 C206 C207 107.3(3) . . ?
C208 C207 C222 119.8(4) . . ?
C208 C207 C206 117.9(3) . . ?
C222 C207 C206 107.8(3) . . ?
C207 C208 C209 122.7(4) . . ?
C207 C208 C225 118.5(3) . . ?
C209 C208 C225 109.6(3) . . ?
C210 C209 C208 107.1(4) . . ?
C210 C209 C201 122.6(3) . . ?
C208 C209 C201 122.5(3) . . ?
C211 C210 C209 122.6(4) . . ?
C211 C210 C226 119.4(4) . . ?
C209 C210 C226 109.3(3) . . ?
C210 C211 C229 119.2(4) . . ?
C210 C211 C212 118.0(4) . . ?
C229 C211 C212 108.4(3) . . ?
C202 C212 C213 120.7(4) . . ?
C202 C212 C211 121.4(3) . . ?
C213 C212 C211 106.9(3) . . ?
C214 C213 C230 119.7(4) . . ?
C214 C213 C212 120.3(4) . . ?
C230 C213 C212 108.8(3) . . ?
C213 C214 C215 119.3(4) . . ?
C213 C214 C233 119.6(4) . . ?
C215 C214 C233 109.5(4) . . ?
C203 C215 C214 119.5(4) . . ?
C203 C215 C216 120.4(4) . . ?
C214 C215 C216 106.6(4) . . ?
C217 C216 C234 119.8(4) . . ?
C217 C216 C215 119.6(4) . . ?
C234 C216 C215 108.6(3) . . ?
C216 C217 C237 119.2(4) . . ?
C216 C217 C218 121.0(4) . . ?
C237 C217 C218 108.6(3) . . ?
C204 C218 C219 119.5(4) . . ?
C204 C218 C217 118.9(4) . . ?
C219 C218 C217 107.2(3) . . ?
C220 C219 C218 119.5(4) . . ?
C220 C219 C238 119.6(4) . . ?
C218 C219 C238 108.8(3) . . ?
C219 C220 C206 121.0(3) . . ?
C219 C220 C221 119.8(4) . . ?
C206 C220 C221 108.5(3) . . ?
C240 C221 C222 121.8(4) . . ?
C240 C221 C220 121.9(4) . . ?
C222 C221 C220 107.6(3) . . ?
C223 C222 C207 122.1(4) . . ?
C223 C222 C221 120.5(3) . . ?
C207 C222 C221 108.8(3) . . ?
C242 C223 C222 116.3(4) . . ?
C242 C223 C224 118.3(4) . . ?
C222 C223 C224 118.3(3) . . ?
C225 C224 C245 115.2(4) . . ?
C225 C224 C223 118.5(4) . . ?
C245 C224 C223 119.3(4) . . ?
C224 C225 C226 121.7(4) . . ?
C224 C225 C208 122.2(4) . . ?
C226 C225 C208 107.0(3) . . ?
C227 C226 C225 122.0(4) . . ?
C227 C226 C210 121.9(4) . . ?
C225 C226 C210 106.8(3) . . ?
C226 C227 C246 116.5(4) . . ?
C226 C227 C228 118.8(4) . . ?
C246 C227 C228 118.3(4) . . ?
C249 C228 C229 116.7(4) . . ?
C249 C228 C227 119.1(4) . . ?
C229 C228 C227 117.5(4) . . ?
C228 C229 C211 122.8(4) . . ?
C228 C229 C230 120.2(4) . . ?
C211 C229 C230 108.1(4) . . ?
C231 C230 C213 122.2(4) . . ?
C231 C230 C229 121.5(4) . . ?
C213 C230 C229 107.9(3) . . ?
C230 C231 C250 116.7(4) . . ?
C230 C231 C232 118.4(4) . . ?
C250 C231 C232 118.2(4) . . ?
C253 C232 C233 116.8(4) . . ?
C253 C232 C231 119.0(4) . . ?
C233 C232 C231 117.7(4) . . ?
C232 C233 C234 120.7(4) . . ?
C232 C233 C214 122.1(4) . . ?
C234 C233 C214 107.6(4) . . ?
C235 C234 C233 121.2(4) . . ?
C235 C234 C216 121.7(4) . . ?
C233 C234 C216 107.7(3) . . ?
C254 C235 C234 116.0(4) . . ?
C254 C235 C236 119.0(4) . . ?
C234 C235 C236 118.2(4) . . ?
C237 C236 C257 116.2(4) . . ?
C237 C236 C235 118.8(4) . . ?
C257 C236 C235 118.5(4) . . ?
C236 C237 C238 121.5(4) . . ?
C236 C237 C217 122.0(4) . . ?
C238 C237 C217 107.6(3) . . ?
C239 C238 C237 121.3(4) . . ?
C239 C238 C219 121.7(4) . . ?
C237 C238 C219 107.9(4) . . ?
C258 C239 C238 116.1(4) . . ?
C258 C239 C240 118.7(4) . . ?
C238 C239 C240 118.6(4) . . ?
C221 C240 C241 116.8(4) . . ?
C221 C240 C239 118.0(4) . . ?
C241 C240 C239 118.3(4) . . ?
C240 C241 C260 121.3(4) . . ?
C240 C241 C242 119.7(4) . . ?
C260 C241 C242 108.9(4) . . ?
C223 C242 C241 122.7(4) . . ?
C223 C242 C243 121.4(4) . . ?
C241 C242 C243 107.0(4) . . ?
C244 C243 C261 120.5(4) . . ?
C244 C243 C242 119.9(4) . . ?
C261 C243 C242 108.3(4) . . ?
C243 C244 C245 120.6(4) . . ?
C243 C244 C262 120.0(4) . . ?
C245 C244 C262 108.4(4) . . ?
C224 C245 C246 121.4(4) . . ?
C224 C245 C244 120.2(4) . . ?
C246 C245 C244 108.3(3) . . ?
C227 C246 C245 120.6(4) . . ?
C227 C246 C247 121.7(4) . . ?
C245 C246 C247 107.2(3) . . ?
C248 C247 C246 119.6(4) . . ?
C248 C247 C262 119.5(4) . . ?
C246 C247 C262 109.2(4) . . ?
C247 C248 C263 120.2(4) . . ?
C247 C248 C249 120.0(4) . . ?
C263 C248 C249 108.5(3) . . ?
C228 C249 C250 122.1(4) . . ?
C228 C249 C248 121.1(4) . . ?
C250 C249 C248 107.5(3) . . ?
C231 C250 C251 121.4(4) . . ?
C231 C250 C249 120.5(4) . . ?
C251 C250 C249 108.0(4) . . ?
C252 C251 C250 120.6(4) . . ?
C252 C251 C263 119.5(4) . . ?
C250 C251 C263 109.0(3) . . ?
C251 C252 C264 120.2(4) . . ?
C251 C252 C253 119.3(4) . . ?
C264 C252 C253 108.4(4) . . ?
C232 C253 C254 121.4(4) . . ?
C232 C253 C252 121.2(4) . . ?
C254 C253 C252 107.7(3) . . ?
C235 C254 C253 121.3(4) . . ?
C235 C254 C255 120.8(4) . . ?
C253 C254 C255 108.5(4) . . ?
C256 C255 C264 120.5(4) . . ?
C256 C255 C254 119.9(4) . . ?
C264 C255 C254 107.9(4) . . ?
C255 C256 C257 120.3(4) . . ?
C255 C256 C265 119.8(4) . . ?
C257 C256 C265 108.3(4) . . ?
C236 C257 C256 121.2(4) . . ?
C236 C257 C258 120.5(4) . . ?
C256 C257 C258 108.3(4) . . ?
C239 C258 C257 121.8(4) . . ?
C239 C258 C259 121.3(4) . . ?
C257 C258 C259 107.6(4) . . ?
C260 C259 C265 120.2(4) . . ?
C260 C259 C258 119.7(4) . . ?
C265 C259 C258 108.2(3) . . ?
C259 C260 C241 120.4(4) . . ?
C259 C260 C261 119.6(4) . . ?
C241 C260 C261 108.2(4) . . ?
C267 C261 C243 119.4(4) . . ?
C267 C261 C260 121.1(4) . . ?
C243 C261 C260 107.5(4) . . ?
C268 C262 C247 120.7(4) . . ?
C268 C262 C244 119.8(4) . . ?
C247 C262 C244 106.9(4) . . ?
C269 C263 C248 120.7(4) . . ?
C269 C263 C251 120.0(4) . . ?
C248 C263 C251 107.1(4) . . ?
C270 C264 C252 120.4(4) . . ?
C270 C264 C255 120.0(4) . . ?
C252 C264 C255 107.6(4) . . ?
C266 C265 C259 120.3(4) . . ?
C266 C265 C256 120.0(4) . . ?
C259 C265 C256 107.6(4) . . ?
C265 C266 C270 120.4(4) . . ?
C265 C266 C267 120.2(4) . . ?
C270 C266 C267 106.8(4) . . ?
C261 C267 C268 120.1(4) . . ?
C261 C267 C266 118.6(4) . . ?
C268 C267 C266 109.2(4) . . ?
C262 C268 C267 120.2(4) . . ?
C262 C268 C269 119.8(4) . . ?
C267 C268 C269 107.0(3) . . ?
C263 C269 C270 120.0(4) . . ?
C263 C269 C268 119.1(4) . . ?
C270 C269 C268 108.8(4) . . ?
C264 C270 C269 119.9(4) . . ?
C264 C270 C266 119.4(4) . . ?
C269 C270 C266 108.1(3) . . ?
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
C101 C116 1.386(5) . ?
C101 C102 1.388(5) . ?
C102 C103 1.393(5) . ?
C103 N111 1.360(5) . ?
C103 C104 1.544(5) . ?
C104 C105 1.521(5) . ?
C104 C114 1.534(5) . ?
C104 C115 1.542(5) . ?
C105 C106 1.368(5) . ?
C105 C110 1.379(5) . ?
C106 C107 1.405(5) . ?
C107 C108 1.372(5) . ?
C108 C109 1.390(5) . ?
C109 C110 1.384(5) . ?
C110 N111 1.409(5) . ?
N111 C112 1.510(5) . ?
C112 C113 1.465(5) . ?
C116 C117 1.397(5) . ?
C117 N125 1.352(4) . ?
C117 C118 1.527(5) . ?
C118 C119 1.525(5) . ?
C118 C129 1.542(5) . ?
C118 C128 1.542(5) . ?
C119 C120 1.378(5) . ?
C119 C124 1.395(5) . ?
C120 C121 1.407(5) . ?
C121 C122 1.378(5) . ?
C122 C123 1.409(5) . ?
C123 C124 1.384(5) . ?
C124 N125 1.424(4) . ?
N125 C126 1.471(4) . ?
C126 C127 1.517(5) . ?
C201 C209 1.526(5) . ?
C201 C205 1.541(5) . ?
C201 C202 1.545(5) . ?
C201 C201 1.583(7) 3_655 ?
C202 C212 1.376(5) . ?
C202 C203 1.436(5) . ?
C203 C215 1.393(5) . ?
C203 C204 1.451(5) . ?
C204 C218 1.397(5) . ?
C204 C205 1.440(5) . ?
C205 C206 1.386(5) . ?
C206 C220 1.450(5) . ?
C206 C207 1.466(5) . ?
C207 C208 1.394(5) . ?
C207 C222 1.442(5) . ?
C208 C209 1.417(5) . ?
C208 C225 1.464(5) . ?
C209 C210 1.417(5) . ?
C210 C211 1.393(5) . ?
C210 C226 1.471(5) . ?
C211 C229 1.434(5) . ?
C211 C212 1.461(5) . ?
C212 C213 1.451(5) . ?
C213 C214 1.388(5) . ?
C213 C230 1.434(5) . ?
C214 C215 1.438(5) . ?
C214 C233 1.442(5) . ?
C215 C216 1.452(5) . ?
C216 C217 1.382(5) . ?
C216 C234 1.450(5) . ?
C217 C237 1.450(5) . ?
C217 C218 1.453(5) . ?
C218 C219 1.436(5) . ?
C219 C220 1.378(5) . ?
C219 C238 1.451(5) . ?
C220 C221 1.452(5) . ?
C221 C240 1.419(5) . ?
C221 C222 1.446(5) . ?
C222 C223 1.424(5) . ?
C223 C242 1.417(5) . ?
C223 C224 1.457(5) . ?
C224 C225 1.419(5) . ?
C224 C245 1.438(5) . ?
C225 C226 1.425(5) . ?
C226 C227 1.402(5) . ?
C227 C246 1.421(5) . ?
C227 C228 1.479(5) . ?
C228 C249 1.400(5) . ?
C228 C229 1.431(5) . ?
C229 C230 1.453(5) . ?
C230 C231 1.413(5) . ?
C231 C250 1.424(5) . ?
C231 C232 1.475(5) . ?
C232 C253 1.408(5) . ?
C232 C233 1.423(5) . ?
C233 C234 1.440(5) . ?
C234 C235 1.428(5) . ?
C235 C254 1.419(5) . ?
C235 C236 1.455(5) . ?
C236 C237 1.417(5) . ?
C236 C257 1.429(5) . ?
C237 C238 1.440(5) . ?
C238 C239 1.418(5) . ?
C239 C258 1.415(5) . ?
C239 C240 1.471(5) . ?
C240 C241 1.431(5) . ?
C241 C260 1.434(5) . ?
C241 C242 1.442(5) . ?
C242 C243 1.458(5) . ?
C243 C244 1.371(5) . ?
C243 C261 1.447(5) . ?
C244 C245 1.446(5) . ?
C244 C262 1.446(5) . ?
C245 C246 1.443(5) . ?
C246 C247 1.444(5) . ?
C247 C248 1.387(5) . ?
C247 C262 1.446(5) . ?
C248 C263 1.434(5) . ?
C248 C249 1.465(5) . ?
C249 C250 1.445(5) . ?
C250 C251 1.430(5) . ?
C251 C252 1.388(5) . ?
C251 C263 1.460(5) . ?
C252 C264 1.449(5) . ?
C252 C253 1.458(5) . ?
C253 C254 1.435(5) . ?
C254 C255 1.459(5) . ?
C255 C256 1.373(5) . ?
C255 C264 1.451(5) . ?
C256 C257 1.440(5) . ?
C256 C265 1.454(5) . ?
C257 C258 1.447(5) . ?
C258 C259 1.455(5) . ?
C259 C260 1.381(5) . ?
C259 C265 1.446(5) . ?
C260 C261 1.447(5) . ?
C261 C267 1.387(5) . ?
C262 C268 1.382(5) . ?
C263 C269 1.396(5) . ?
C264 C270 1.388(5) . ?
C265 C266 1.378(5) . ?
C266 C270 1.453(5) . ?
C266 C267 1.465(5) . ?
C267 C268 1.439(5) . ?
C268 C269 1.453(5) . ?
C269 C270 1.448(5) . ?
