# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C70-dimer-Astrophloxine
_database_code_depnum_ccdc_archive 'CCDC 2339886'
loop_
_audit_author_name
_audit_author_address
'Salavat Khasanov'
;Institute of Solid State Physics of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-03-13 deposited with the CCDC.	2024-05-02 downloaded from the CCDC.
;
_audit_creation_date             2020-01-30
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70, C27 H33 N2'
_chemical_formula_sum            'C97 H33 N2'
_chemical_formula_weight         1226.25

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   10.6964(4)
_cell_length_b                   15.0127(7)
_cell_length_c                   33.7803(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.748(4)
_cell_angle_gamma                90
_cell_volume                     5418.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    103.0(10)
_cell_measurement_reflns_used    3617
_cell_measurement_theta_min      2.3870
_cell_measurement_theta_max      24.6700

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_F_000             2516
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.033
_exptl_absorpt_coefficient_mu    0.087
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_T_min  0.84547
_exptl_absorpt_correction_T_max  1.00000
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      103.0(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            23415
_diffrn_reflns_av_unetI/netI     0.1619
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.263
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10916
_reflns_number_gt                5295
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    WinGx
_computing_publication_material  WinGx



_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0386P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10916
_refine_ls_number_parameters     898
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1852
_refine_ls_R_factor_gt           0.0819
_refine_ls_wR_factor_ref         0.1603
_refine_ls_wR_factor_gt          0.1223
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 . . . . .

# start Validation Reply Form
_vrf_PLAT230_C70-dimer-Astrophloxine 
;
PROBLEM: Hirshfeld Test Diff for    N111     --C112     .        8.0 s.u.  
RESPONSE: There is a minor disorder in this part of the structure so that 
the N111 has an out of plane AD, as a result C112 has an AD along the bond,
similar to connecting rod movement.
;
# end Validation Reply Form 
_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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) . ?

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) . . ?

_refine_diff_density_max         0.415
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.061

_shelxl_version_number           2013-2



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C60-dimer-Astrophloxine
_database_code_depnum_ccdc_archive 'CCDC 2339887'
loop_
_audit_author_name
_audit_author_address
'Salavat Khasanov'
;Institute of Solid State Physics of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-03-13 deposited with the CCDC.	2024-05-02 downloaded from the CCDC.
;
_audit_creation_date             2024-03-01
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C60), 2(C27 H33 N2)'
_chemical_formula_sum            'C186 H84 Cl2 N4'
_chemical_formula_weight         2445.47

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9175(3)
_cell_length_b                   19.5870(4)
_cell_length_c                   20.4465(5)
_cell_angle_alpha                89.537(2)
_cell_angle_beta                 85.172(2)
_cell_angle_gamma                88.474(2)
_cell_volume                     5551.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(1)
_cell_measurement_reflns_used    14226
_cell_measurement_theta_min      2.3050
_cell_measurement_theta_max      28.0710

_exptl_crystal_description       bulk
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_F_000             2524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.386
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.182
_exptl_absorpt_coefficient_mu    0.131
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_T_min  0.99326
_exptl_absorpt_correction_T_max  1.00000
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      103(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            65365
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.778
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             25996
_reflns_number_gt                15656
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    WinGx
_computing_publication_material  WinGx

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0760P)²+5.7631P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25996
_refine_ls_number_parameters     2333
_refine_ls_number_restraints     2182
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0748
_refine_ls_wR_factor_ref         0.2012
_refine_ls_wR_factor_gt          0.1678
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.55340(19) 0.71969(13) 0.99196(13) 0.0220(5) Uani 1 1 d . U . . .
H101 H 0.5362 0.6808 0.9685 0.026 Uiso 1 1 calc R U . . .
C102 C 0.63461(19) 0.75419(13) 0.96763(13) 0.0248(5) Uani 1 1 d . U . . .
H102 H 0.6499 0.7950 0.9889 0.030 Uiso 1 1 calc R U . . .
C103 C 0.69494(18) 0.73228(13) 0.91382(13) 0.0220(5) Uani 1 1 d . U . . .
C104 C 0.68455(19) 0.66873(13) 0.87209(13) 0.0238(5) Uani 1 1 d . U . . .
C105 C 0.77110(19) 0.67332(13) 0.82274(13) 0.0242(5) Uani 1 1 d . U . . .
C106 C 0.8045(2) 0.63042(15) 0.77178(15) 0.0315(6) Uani 1 1 d . U . . .
H106 H 0.7705 0.5907 0.7626 0.038 Uiso 1 1 calc R U . . .
C107 C 0.8886(2) 0.64678(16) 0.73450(15) 0.0353(7) Uani 1 1 d . U . . .
H107 H 0.9119 0.6183 0.6989 0.042 Uiso 1 1 calc R U . . .
C108 C 0.9393(2) 0.70424(16) 0.74849(14) 0.0323(6) Uani 1 1 d . U . . .
H108 H 0.9979 0.7136 0.7231 0.039 Uiso 1 1 calc R U . . .
C109 C 0.90631(19) 0.74818(15) 0.79871(14) 0.0280(6) Uani 1 1 d . U . . .
H109 H 0.9400 0.7881 0.8077 0.034 Uiso 1 1 calc R U . . .
C110 C 0.82183(18) 0.73108(13) 0.83515(13) 0.0229(5) Uani 1 1 d . U . . .
N111 N 0.77432(15) 0.76547(11) 0.88977(11) 0.0234(4) Uani 1 1 d . U . . .
C112 C 0.8081(2) 0.83102(13) 0.91247(13) 0.0260(6) Uani 1 1 d . U . . .
H11A H 0.8795 0.8304 0.9083 0.031 Uiso 1 1 calc R U . . .
H11B H 0.7860 0.8372 0.9594 0.031 Uiso 1 1 calc R U . . .
C113 C 0.7706(2) 0.89042(14) 0.87307(15) 0.0343(7) Uani 1 1 d . U . . .
H11C H 0.7909 0.8838 0.8264 0.052 Uiso 1 1 calc R U . . .
H11D H 0.7967 0.9330 0.8880 0.052 Uiso 1 1 calc R U . . .
H11E H 0.7000 0.8928 0.8793 0.052 Uiso 1 1 calc R U . . .
C114 C 0.5923(2) 0.67266(16) 0.83658(15) 0.0331(6) Uani 1 1 d . U . . .
H11F H 0.5869 0.7174 0.8151 0.050 Uiso 1 1 calc R U . . .
H11G H 0.5364 0.6665 0.8684 0.050 Uiso 1 1 calc R U . . .
H11H H 0.5944 0.6366 0.8035 0.050 Uiso 1 1 calc R U . . .
C115 C 0.6925(2) 0.60233(14) 0.91254(17) 0.0408(8) Uani 1 1 d . U . . .
H11I H 0.6905 0.5629 0.8835 0.061 Uiso 1 1 calc R U . . .
H11J H 0.6385 0.6008 0.9465 0.061 Uiso 1 1 calc R U . . .
H11K H 0.7534 0.6011 0.9333 0.061 Uiso 1 1 calc R U . . .
C116 C 0.49561(19) 0.73765(13) 1.04782(13) 0.0232(5) Uani 1 1 d . U . . .
H116 H 0.5108 0.7778 1.0702 0.028 Uiso 1 1 calc R U . . .
C117 C 0.41659(18) 0.70089(12) 1.07358(12) 0.0200(5) Uani 1 1 d . U . . .
C118 C 0.36862(19) 0.63928(12) 1.04418(13) 0.0215(5) Uani 1 1 d . U . . .
C119 C 0.29119(19) 0.62380(12) 1.09840(13) 0.0219(5) Uani 1 1 d . U . . .
C120 C 0.2241(2) 0.57310(13) 1.10359(15) 0.0291(6) Uani 1 1 d . U . . .
H120 H 0.2208 0.5410 1.0693 0.035 Uiso 1 1 calc R U . . .
C121 C 0.1612(2) 0.57003(15) 1.16038(16) 0.0386(7) Uani 1 1 d . U . . .
H121 H 0.1153 0.5349 1.1652 0.046 Uiso 1 1 calc R U . . .
C122 C 0.1651(2) 0.61768(16) 1.20968(16) 0.0393(7) Uani 1 1 d . U . . .
H122 H 0.1217 0.6145 1.2479 0.047 Uiso 1 1 calc R U . . .
C123 C 0.2307(2) 0.66983(15) 1.20463(14) 0.0314(6) Uani 1 1 d . U . . .
H123 H 0.2329 0.7029 1.2382 0.038 Uiso 1 1 calc R U . . .
C124 C 0.29305(19) 0.67129(13) 1.14818(13) 0.0225(5) Uani 1 1 d . U . . .
N125 N 0.36762(15) 0.71737(10) 1.13096(10) 0.0208(4) Uani 1 1 d . U . . .
C126 C 0.38330(19) 0.77755(13) 1.17044(13) 0.0226(5) Uani 1 1 d . U . . .
H12A H 0.4534 0.7851 1.1702 0.027 Uiso 1 1 calc R U . . .
H12B H 0.3578 0.7693 1.2164 0.027 Uiso 1 1 calc R U . . .
C127 C 0.3341(2) 0.84096(13) 1.14426(14) 0.0282(6) Uani 1 1 d . U . . .
H12C H 0.3617 0.8506 1.0996 0.042 Uiso 1 1 calc R U . . .
H12D H 0.3440 0.8799 1.1726 0.042 Uiso 1 1 calc R U . . .
H12E H 0.2649 0.8334 1.1438 0.042 Uiso 1 1 calc R U . . .
C128 C 0.3215(2) 0.66148(14) 0.98188(14) 0.0285(6) Uani 1 1 d . U . . .
H12F H 0.2830 0.6242 0.9673 0.043 Uiso 1 1 calc R U . . .
H12G H 0.3718 0.6725 0.9472 0.043 Uiso 1 1 calc R U . . .
H12H H 0.2797 0.7018 0.9914 0.043 Uiso 1 1 calc R U . . .
C129 C 0.4348(2) 0.57608(13) 1.03079(13) 0.0250(6) Uani 1 1 d . U . . .
H12I H 0.4681 0.5649 1.0700 0.038 Uiso 1 1 calc R U . . .
H12J H 0.4825 0.5856 0.9940 0.038 Uiso 1 1 calc R U . . .
H12K H 0.3961 0.5374 1.0198 0.038 Uiso 1 1 calc R U . . .
C201 C 0.44441(19) 0.78818(14) 0.50034(13) 0.0259(6) Uani 1 1 d . U . . .
H201 H 0.4635 0.8265 0.4741 0.031 Uiso 1 1 calc R U . . .
C202 C 0.3617(2) 0.75511(15) 0.48549(13) 0.0291(6) Uani 1 1 d . U . . .
H202 H 0.3435 0.7159 0.5107 0.035 Uiso 1 1 calc R U . . .
C203 C 0.30446(19) 0.77571(15) 0.43644(13) 0.0270(5) Uani 1 1 d . U . . .
C204 C 0.31915(19) 0.83730(14) 0.38979(13) 0.0253(5) Uani 1 1 d . U . . .
C205 C 0.2320(2) 0.83303(15) 0.35032(13) 0.0284(5) Uani 1 1 d . U . . .
C206 C 0.2013(2) 0.87486(17) 0.30100(15) 0.0350(6) Uani 1 1 d . U . . .
H206 H 0.2363 0.9141 0.2871 0.042 Uiso 1 1 calc R U . . .
C207 C 0.1178(2) 0.85797(18) 0.27219(16) 0.0407(7) Uani 1 1 d . U . . .
H207 H 0.0958 0.8860 0.2381 0.049 Uiso 1 1 calc R U . . .
C208 C 0.0666(2) 0.80086(18) 0.29268(15) 0.0398(7) Uani 1 1 d . U . . .
H208 H 0.0100 0.7904 0.2723 0.048 Uiso 1 1 calc R U . . .
C209 C 0.0963(2) 0.75883(17) 0.34223(14) 0.0338(6) Uani 1 1 d . U . . .
H209 H 0.0612 0.7197 0.3564 0.041 Uiso 1 1 calc R U . . .
C210 C 0.17942(19) 0.77633(15) 0.37039(13) 0.0290(6) Uani 1 1 d . U . . .
N211 N 0.22426(16) 0.74332(12) 0.42178(11) 0.0282(5) Uani 1 1 d . U . . .
C212 C 0.1883(2) 0.67899(16) 0.45016(14) 0.0339(6) Uani 1 1 d . U . . .
H21A H 0.1169 0.6812 0.4551 0.041 Uiso 1 1 calc R U . . .
H21B H 0.2113 0.6726 0.4944 0.041 Uiso 1 1 calc R U . . .
C213 C 0.2217(3) 0.61883(18) 0.40783(17) 0.0478(8) Uani 1 1 d . U . . .
H21C H 0.2012 0.6259 0.3635 0.072 Uiso 1 1 calc R U . . .
H21D H 0.1935 0.5771 0.4268 0.072 Uiso 1 1 calc R U . . .
H21E H 0.2922 0.6144 0.4056 0.072 Uiso 1 1 calc R U . . .
C214 C 0.41125(19) 0.82630(14) 0.34333(13) 0.0254(6) Uani 1 1 d . U . . .
H21F H 0.4681 0.8297 0.3682 0.038 Uiso 1 1 calc R U . . .
H21G H 0.4134 0.8612 0.3087 0.038 Uiso 1 1 calc R U . . .
H21H H 0.4109 0.7809 0.3235 0.038 Uiso 1 1 calc R U . . .
C215 C 0.3194(2) 0.90589(16) 0.42458(16) 0.0388(7) Uani 1 1 d . U . . .
H21I H 0.2624 0.9101 0.4561 0.058 Uiso 1 1 calc R U . . .
H21J H 0.3179 0.9429 0.3921 0.058 Uiso 1 1 calc R U . . .
H21K H 0.3778 0.9087 0.4479 0.058 Uiso 1 1 calc R U . . .
C216 C 0.5009(2) 0.76939(15) 0.55045(13) 0.0280(6) Uani 1 1 d . U . . .
H216 H 0.4831 0.7301 0.5757 0.034 Uiso 1 1 calc R U . . .
C217 C 0.58194(19) 0.80395(14) 0.56649(13) 0.0238(5) Uani 1 1 d . U . . .
C218 C 0.62998(19) 0.86598(13) 0.53201(13) 0.0238(5) Uani 1 1 d . U . . .
C219 C 0.71224(19) 0.87753(14) 0.57451(13) 0.0241(5) Uani 1 1 d . U . . .
C220 C 0.7815(2) 0.92651(14) 0.57098(14) 0.0283(6) Uani 1 1 d . U . . .
H220 H 0.7830 0.9606 0.5376 0.034 Uiso 1 1 calc R U . . .
C221 C 0.8496(2) 0.92524(15) 0.61743(15) 0.0325(6) Uani 1 1 d . U . . .
H221 H 0.8972 0.9592 0.6161 0.039 Uiso 1 1 calc R U . . .
C222 C 0.8482(2) 0.87502(16) 0.66525(15) 0.0356(7) Uani 1 1 d . U . . .
H222 H 0.8957 0.8746 0.6960 0.043 Uiso 1 1 calc R U . . .
C223 C 0.7790(2) 0.82504(15) 0.66933(14) 0.0325(6) Uani 1 1 d . U . . .
H223 H 0.7780 0.7904 0.7021 0.039 Uiso 1 1 calc R U . . .
C224 C 0.71161(19) 0.82820(14) 0.62339(13) 0.0265(6) Uani 1 1 d . U . . .
N225 N 0.63344(16) 0.78473(12) 0.61691(11) 0.0262(5) Uani 1 1 d . U . . .
C226 C 0.6220(2) 0.72210(15) 0.65588(14) 0.0308(6) Uani 1 1 d . U . . .
H22A H 0.5535 0.7090 0.6592 0.037 Uiso 1 1 calc R U . . .
H22B H 0.6406 0.7301 0.7008 0.037 Uiso 1 1 calc R U . . .
C227 C 0.6841(2) 0.66490(17) 0.62459(17) 0.0424(8) Uani 1 1 d . U . . .
H22C H 0.6622 0.6546 0.5815 0.064 Uiso 1 1 calc R U . . .
H22D H 0.6789 0.6241 0.6527 0.064 Uiso 1 1 calc R U . . .
H22E H 0.7514 0.6788 0.6193 0.064 Uiso 1 1 calc R U . . .
C228 C 0.6711(2) 0.84624(15) 0.46237(13) 0.0299(6) Uani 1 1 d . U . . .
H22F H 0.6180 0.8403 0.4345 0.045 Uiso 1 1 calc R U . . .
H22G H 0.7088 0.8034 0.4642 0.045 Uiso 1 1 calc R U . . .
H22H H 0.7128 0.8824 0.4440 0.045 Uiso 1 1 calc R U . . .
C229 C 0.5653(2) 0.93003(14) 0.53029(15) 0.0305(6) Uani 1 1 d . U . . .
H22I H 0.5426 0.9432 0.5752 0.046 Uiso 1 1 calc R U . . .
H22J H 0.5098 0.9207 0.5055 0.046 Uiso 1 1 calc R U . . .
H22K H 0.6019 0.9673 0.5090 0.046 Uiso 1 1 calc R U . . .
C301 C 0.5339(3) 0.5059(2) 0.4669(2) 0.0248(8) Uani 0.5877(18) 1 d . U P A 1
C302 C 0.4854(3) 0.4857(3) 0.4054(2) 0.0237(8) Uani 0.5877(18) 1 d . U P A 1
C305 C 0.5464(3) 0.5827(2) 0.4534(2) 0.0226(8) Uani 0.5877(18) 1 d . U P A 1
C306 C 0.6334(4) 0.4706(3) 0.4662(3) 0.0237(9) Uani 0.5877(18) 1 d . U P A 1
C303 C 0.4496(3) 0.5452(2) 0.3729(2) 0.0235(8) Uani 0.5877(18) 1 d . U P A 1
C304 C 0.4867(4) 0.6051(3) 0.4019(3) 0.0242(9) Uani 0.5877(18) 1 d . U P A 1
C307 C 0.5125(4) 0.4291(3) 0.3690(3) 0.0241(8) Uani 0.5877(18) 1 d . U P A 1
C308 C 0.4362(4) 0.5452(3) 0.3062(3) 0.0269(9) Uani 0.5877(18) 1 d . U P A 1
C309 C 0.5097(4) 0.6623(3) 0.3647(3) 0.0262(9) Uani 0.5877(18) 1 d . U P A 1
C310 C 0.6299(4) 0.6160(2) 0.4613(2) 0.0244(9) Uani 0.5877(18) 1 d . U P A 1
C311 C 0.6579(3) 0.4133(2) 0.4263(2) 0.0244(8) Uani 0.5877(18) 1 d . U P A 1
C312 C 0.5993(3) 0.3883(2) 0.3793(2) 0.0252(8) Uani 0.5877(18) 1 d . U P A 1
C313 C 0.5018(4) 0.4287(3) 0.2983(3) 0.0285(9) Uani 0.5877(18) 1 d . U P A 1
C314 C 0.4625(3) 0.4852(2) 0.2681(2) 0.0269(8) Uani 0.5877(18) 1 d . U P A 1
C315 C 0.4603(3) 0.6046(3) 0.2667(2) 0.0264(8) Uani 0.5877(18) 1 d . U P A 1
C316 C 0.4963(4) 0.6614(3) 0.2941(3) 0.0269(9) Uani 0.5877(18) 1 d . U P A 1
C317 C 0.5947(4) 0.6977(3) 0.3739(3) 0.0282(9) Uani 0.5877(18) 1 d . U P A 1
C318 C 0.6551(4) 0.6747(3) 0.4206(3) 0.0268(9) Uani 0.5877(18) 1 d . U P A 1
C319 C 0.7197(3) 0.5783(2) 0.4741(2) 0.0246(8) Uani 0.5877(18) 1 d . U P A 1
C320 C 0.7177(3) 0.5078(2) 0.4732(2) 0.0255(8) Uani 0.5877(18) 1 d . U P A 1
C321 C 0.8004(4) 0.4700(3) 0.4407(3) 0.0271(9) Uani 0.5877(18) 1 d . U P A 1
C322 C 0.7625(4) 0.4110(2) 0.4111(2) 0.0269(8) Uani 0.5877(18) 1 d . U P A 1
C323 C 0.6421(4) 0.3665(3) 0.3165(3) 0.0260(8) Uani 0.5877(18) 1 d . U P A 1
C324 C 0.5805(4) 0.3904(2) 0.2664(2) 0.0266(8) Uani 0.5877(18) 1 d . U P A 1
C325 C 0.5037(4) 0.5074(3) 0.2043(3) 0.0258(9) Uani 0.5877(18) 1 d . U P A 1
C326 C 0.5028(4) 0.5814(3) 0.2034(2) 0.0263(9) Uani 0.5877(18) 1 d . U P A 1
C327 C 0.5760(4) 0.6976(3) 0.2614(3) 0.0298(9) Uani 0.5877(18) 1 d . U P A 1
C328 C 0.6374(4) 0.7206(3) 0.3100(3) 0.0291(9) Uani 0.5877(18) 1 d . U P A 1
C329 C 0.7582(4) 0.6738(3) 0.4059(3) 0.0275(9) Uani 0.5877(18) 1 d . U P A 1
C330 C 0.7976(4) 0.6137(3) 0.4398(3) 0.0268(9) Uani 0.5877(18) 1 d . U P A 1
C331 C 0.8029(4) 0.3867(3) 0.3516(3) 0.0286(8) Uani 0.5877(18) 1 d . U P A 1
C332 C 0.7419(4) 0.3642(2) 0.3017(3) 0.0272(8) Uani 0.5877(18) 1 d . U P A 1
C333 C 0.6216(4) 0.4104(3) 0.2042(3) 0.0263(8) Uani 0.5877(18) 1 d . U P A 1
C334 C 0.5817(4) 0.4707(3) 0.1728(3) 0.0256(9) Uani 0.5877(18) 1 d . U P A 1
C335 C 0.5792(4) 0.6157(3) 0.1711(3) 0.0271(9) Uani 0.5877(18) 1 d . U P A 1
C336 C 0.6174(4) 0.6756(2) 0.2006(2) 0.0304(8) Uani 0.5877(18) 1 d . U P A 1
C337 C 0.7379(4) 0.7192(3) 0.2962(3) 0.0298(9) Uani 0.5877(18) 1 d . U P A 1
C338 C 0.7994(4) 0.6956(3) 0.3463(3) 0.0300(9) Uani 0.5877(18) 1 d . U P A 1
C339 C 0.8767(4) 0.5786(3) 0.4089(3) 0.0288(9) Uani 0.5877(18) 1 d . U P A 1
C340 C 0.8774(3) 0.5040(3) 0.4088(2) 0.0284(8) Uani 0.5877(18) 1 d . U P A 1
C341 C 0.7837(4) 0.3866(3) 0.2391(3) 0.0262(9) Uani 0.5877(18) 1 d . U P A 1
C342 C 0.7243(4) 0.4086(2) 0.1897(2) 0.0271(8) Uani 0.5877(18) 1 d . U P A 1
C343 C 0.6610(4) 0.5068(3) 0.1393(2) 0.0264(8) Uani 0.5877(18) 1 d . U P A 1
C344 C 0.6600(4) 0.5776(3) 0.1379(2) 0.0286(9) Uani 0.5877(18) 1 d . U P A 1
C345 C 0.7212(4) 0.6740(3) 0.1861(3) 0.0297(9) Uani 0.5877(18) 1 d . U P A 1
C346 C 0.7808(5) 0.6957(3) 0.2337(3) 0.0331(9) Uani 0.5877(18) 1 d . U P A 1
C347 C 0.8814(4) 0.6577(3) 0.3136(3) 0.0314(9) Uani 0.5877(18) 1 d . U P A 1
C348 C 0.9175(3) 0.5998(3) 0.3446(3) 0.0301(9) Uani 0.5877(18) 1 d . U P A 1
C349 C 0.9198(3) 0.4800(3) 0.3460(2) 0.0288(8) Uani 0.5877(18) 1 d . U P A 1
C350 C 0.8840(4) 0.4225(3) 0.3172(3) 0.0286(9) Uani 0.5877(18) 1 d . U P A 1
C351 C 0.8702(3) 0.4228(2) 0.2480(3) 0.0273(9) Uani 0.5877(18) 1 d . U P A 1
C352 C 0.7498(4) 0.4683(3) 0.1499(2) 0.0271(9) Uani 0.5877(18) 1 d . U P A 1
C353 C 0.7476(4) 0.6140(3) 0.1473(3) 0.0303(9) Uani 0.5877(18) 1 d . U P A 1
C354 C 0.8683(4) 0.6574(3) 0.2446(3) 0.0299(9) Uani 0.5877(18) 1 d . U P A 1
C355 C 0.9448(4) 0.5393(3) 0.3064(3) 0.0297(9) Uani 0.5877(18) 1 d . U P A 1
C356 C 0.9321(3) 0.5391(3) 0.2393(2) 0.0277(8) Uani 0.5877(18) 1 d . U P A 1
C357 C 0.8951(4) 0.4793(3) 0.2095(3) 0.0272(9) Uani 0.5877(18) 1 d . U P A 1
C358 C 0.8335(4) 0.5031(3) 0.1593(3) 0.0273(9) Uani 0.5877(18) 1 d . U P A 1
C359 C 0.8320(4) 0.5766(2) 0.1585(2) 0.0281(8) Uani 0.5877(18) 1 d . U P A 1
C360 C 0.8945(4) 0.5987(3) 0.2073(3) 0.0300(9) Uani 0.5877(18) 1 d . U P A 1
C501 C 0.4907(3) 0.4462(2) 0.3074(2) 0.0294(12) Uani 0.4123(18) 1 d D U P A 2
C502 C 0.4527(3) 0.5140(2) 0.3301(2) 0.0293(12) Uani 0.4123(18) 1 d D U P A 2
C503 C 0.4857(3) 0.5252(2) 0.3949(2) 0.0318(13) Uani 0.4123(18) 1 d D U P A 2
C504 C 0.5425(3) 0.4660(2) 0.41155(19) 0.0318(12) Uani 0.4123(18) 1 d D U P A 2
C505 C 0.5459(3) 0.4173(2) 0.3581(2) 0.0313(12) Uani 0.4123(18) 1 d D U P A 2
C506 C 0.5204(3) 0.4368(2) 0.24216(19) 0.0293(11) Uani 0.4123(18) 1 d D U P A 2
C507 C 0.4481(3) 0.5673(2) 0.2867(2) 0.0268(14) Uani 0.4123(18) 1 d D U P A 2
C508 C 0.5134(3) 0.5905(2) 0.4122(2) 0.0268(12) Uani 0.4123(18) 1 d D U P A 2
C509 C 0.6239(3) 0.4736(2) 0.4451(2) 0.0332(15) Uani 0.4123(18) 1 d D U P A 2
C510 C 0.6302(3) 0.3789(2) 0.3409(2) 0.0312(12) Uani 0.4123(18) 1 d D U P A 2
C511 C 0.5147(3) 0.4930(2) 0.1960(2) 0.0285(13) Uani 0.4123(18) 1 d D U P A 2
C512 C 0.4800(3) 0.5564(2) 0.2169(2) 0.0267(13) Uani 0.4123(18) 1 d D U P A 2
C513 C 0.4759(3) 0.6342(2) 0.3042(2) 0.0256(13) Uani 0.4123(18) 1 d D U P A 2
C514 C 0.5076(3) 0.6457(2) 0.3656(2) 0.0265(13) Uani 0.4123(18) 1 d D U P A 2
C515 C 0.5986(3) 0.5982(2) 0.4470(2) 0.0307(14) Uani 0.4123(18) 1 d D U P A 2
C516 C 0.6527(3) 0.54116(19) 0.4634(2) 0.0341(12) Uani 0.4123(18) 1 d D U P A 2
C517 C 0.7119(3) 0.4335(2) 0.4263(2) 0.0351(12) Uani 0.4123(18) 1 d D U P A 2
C518 C 0.7143(3) 0.3871(2) 0.37532(19) 0.0326(11) Uani 0.4123(18) 1 d D U P A 2
C519 C 0.6619(3) 0.3688(2) 0.27155(19) 0.0309(11) Uani 0.4123(18) 1 d D U P A 2
C520 C 0.6064(3) 0.3971(2) 0.2244(2) 0.0281(12) Uani 0.4123(18) 1 d D U P A 2
C521 C 0.6542(3) 0.4292(2) 0.16599(19) 0.0292(11) Uani 0.4123(18) 1 d D U P A 2
C522 C 0.5988(3) 0.4879(2) 0.1487(2) 0.0298(13) Uani 0.4123(18) 1 d D U P A 2
C523 C 0.5258(3) 0.6171(2) 0.1929(2) 0.0283(12) Uani 0.4123(18) 1 d D U P A 2
C524 C 0.5242(3) 0.6659(2) 0.2461(2) 0.0258(11) Uani 0.4123(18) 1 d D U P A 2
C525 C 0.5913(3) 0.6896(2) 0.3714(2) 0.0286(13) Uani 0.4123(18) 1 d D U P A 2
C526 C 0.6468(3) 0.6593(2) 0.4227(2) 0.0294(13) Uani 0.4123(18) 1 d D U P A 2
C527 C 0.7578(3) 0.5424(2) 0.4557(2) 0.0320(12) Uani 0.4123(18) 1 d D U P A 2
C528 C 0.7952(3) 0.4759(2) 0.4327(2) 0.0329(14) Uani 0.4123(18) 1 d D U P A 2
C529 C 0.7992(3) 0.3824(2) 0.3282(2) 0.0330(13) Uani 0.4123(18) 1 d D U P A 2
C530 C 0.7654(3) 0.3704(2) 0.2641(2) 0.0315(13) Uani 0.4123(18) 1 d D U P A 2
C531 C 0.6433(3) 0.5464(2) 0.1250(2) 0.0323(13) Uani 0.4123(18) 1 d D U P A 2
C532 C 0.6055(3) 0.6129(2) 0.1479(2) 0.0291(12) Uani 0.4123(18) 1 d D U P A 2
C533 C 0.6020(3) 0.7075(2) 0.2525(2) 0.0291(12) Uani 0.4123(18) 1 d D U P A 2
C534 C 0.6368(3) 0.7188(3) 0.3165(2) 0.0288(12) Uani 0.4123(18) 1 d D U P A 2
C535 C 0.7473(3) 0.6603(2) 0.4156(2) 0.0305(13) Uani 0.4123(18) 1 d D U P A 2
C536 C 0.8031(3) 0.6009(2) 0.4322(2) 0.0316(14) Uani 0.4123(18) 1 d D U P A 2
C537 C 0.8754(3) 0.4714(2) 0.3875(2) 0.0340(12) Uani 0.4123(18) 1 d D U P A 2
C538 C 0.8772(3) 0.4232(2) 0.3339(2) 0.0326(13) Uani 0.4123(18) 1 d D U P A 2
C539 C 0.8102(3) 0.4000(2) 0.2092(2) 0.0324(12) Uani 0.4123(18) 1 d D U P A 2
C540 C 0.7538(3) 0.4304(2) 0.1588(2) 0.0325(13) Uani 0.4123(18) 1 d D U P A 2
C541 C 0.6892(3) 0.6563(2) 0.1541(2) 0.0338(12) Uani 0.4123(18) 1 d D U P A 2
C542 C 0.6871(3) 0.7017(2) 0.2051(2) 0.0321(11) Uani 0.4123(18) 1 d D U P A 2
C543 C 0.7397(3) 0.7205(3) 0.3094(2) 0.0307(12) Uani 0.4123(18) 1 d D U P A 2
C544 C 0.7946(3) 0.6922(2) 0.3570(2) 0.0304(13) Uani 0.4123(18) 1 d D U P A 2
C545 C 0.8871(3) 0.5956(2) 0.3851(2) 0.0318(12) Uani 0.4123(18) 1 d D U P A 2
C546 C 0.9217(3) 0.5321(2) 0.3635(2) 0.0343(12) Uani 0.4123(18) 1 d D U P A 2
C547 C 0.9251(3) 0.4552(2) 0.27587(19) 0.0338(12) Uani 0.4123(18) 1 d D U P A 2
C548 C 0.8927(3) 0.4436(2) 0.2152(2) 0.0316(13) Uani 0.4123(18) 1 d D U P A 2
C549 C 0.8018(3) 0.49118(19) 0.1345(2) 0.0368(14) Uani 0.4123(18) 1 d D U P A 2
C550 C 0.7481(3) 0.54844(19) 0.1176(2) 0.0362(13) Uani 0.4123(18) 1 d D U P A 2
C551 C 0.7765(3) 0.6154(2) 0.1356(2) 0.0368(14) Uani 0.4123(18) 1 d D U P A 2
C552 C 0.7716(3) 0.7095(2) 0.2395(2) 0.0329(13) Uani 0.4123(18) 1 d D U P A 2
C553 C 0.8814(3) 0.6526(2) 0.3382(2) 0.0332(12) Uani 0.4123(18) 1 d D U P A 2
C554 C 0.9527(3) 0.5220(2) 0.2936(2) 0.0334(13) Uani 0.4123(18) 1 d D U P A 2
C555 C 0.8868(3) 0.49925(19) 0.1691(2) 0.0344(13) Uani 0.4123(18) 1 d D U P A 2
C556 C 0.9137(3) 0.56457(19) 0.1862(2) 0.0378(13) Uani 0.4123(18) 1 d D U P A 2
C557 C 0.8582(3) 0.6236(2) 0.1692(2) 0.0371(12) Uani 0.4123(18) 1 d D U P A 2
C558 C 0.8551(3) 0.6724(2) 0.2224(2) 0.0344(13) Uani 0.4123(18) 1 d D U P A 2
C559 C 0.9107(3) 0.6429(2) 0.2734(2) 0.0361(12) Uani 0.4123(18) 1 d D U P A 2
C560 C 0.9477(3) 0.5756(2) 0.2507(2) 0.0369(13) Uani 0.4123(18) 1 d D U P A 2
C401 C 0.7321(3) 0.89662(15) 0.07934(16) 0.0469(6) Uani 1 1 d D U . . .
C402 C 0.8345(3) 0.90750(15) 0.09035(16) 0.0483(7) Uani 1 1 d D U . . .
C403 C 0.8659(2) 0.96706(16) 0.05177(15) 0.0424(6) Uani 1 1 d D U . . .
C404 C 0.7852(2) 0.99209(16) 0.01788(14) 0.0421(6) Uani 1 1 d D U . . .
C405 C 0.7030(2) 0.94918(16) 0.03462(14) 0.0434(6) Uani 1 1 d D U . . .
C406 C 0.6695(3) 0.87468(14) 0.13033(16) 0.0469(6) Uani 1 1 d D U . . .
C407 C 0.8663(3) 0.89674(16) 0.15118(18) 0.0525(7) Uani 1 1 d D U . . .
C408 C 0.9280(2) 1.01323(16) 0.07742(15) 0.0399(6) Uani 1 1 d D U . . .
C409 C 0.7696(2) 1.06174(16) 0.01012(14) 0.0416(6) Uani 1 1 d D U . . .
C410 C 0.6098(2) 0.97800(17) 0.04296(15) 0.0452(6) Uani 1 1 d D U . . .
C411 C 0.7036(3) 0.86252(14) 0.19457(17) 0.0472(6) Uani 1 1 d D U . . .
C412 C 0.7984(3) 0.87306(15) 0.20533(17) 0.0510(7) Uani 1 1 d D U . . .
C413 C 0.9303(2) 0.94346(17) 0.17744(17) 0.0505(7) Uani 1 1 d D U . . .
C414 C 0.9607(2) 1.00043(18) 0.14146(17) 0.0450(6) Uani 1 1 d D U . . .
C415 C 0.9111(2) 1.08584(16) 0.06950(15) 0.0387(6) Uani 1 1 d D U . . .
C416 C 0.8340(2) 1.10979(15) 0.03652(14) 0.0385(6) Uani 1 1 d D U . . .
C417 C 0.6718(2) 1.09126(17) 0.01957(14) 0.0452(6) Uani 1 1 d D U . . .
C418 C 0.5939(2) 1.04988(17) 0.03552(15) 0.0476(7) Uani 1 1 d D U . . .
C419 C 0.5430(2) 0.95475(16) 0.09711(15) 0.0421(6) Uani 1 1 d D U . . .
C420 C 0.5739(2) 0.90380(15) 0.13872(15) 0.0425(6) Uani 1 1 d D U . . .
C421 C 0.5483(2) 0.90930(14) 0.20940(15) 0.0402(6) Uani 1 1 d D U . . .
C422 C 0.6273(2) 0.88448(14) 0.24368(15) 0.0417(6) Uani 1 1 d D U . . .
C423 C 0.8229(3) 0.90530(16) 0.26390(17) 0.0499(7) Uani 1 1 d D U . . .
C424 C 0.9040(2) 0.94920(17) 0.24776(17) 0.0515(7) Uani 1 1 d D U . . .
C425 C 0.9651(2) 1.06690(19) 0.17470(17) 0.0450(6) Uani 1 1 d D U . . .
C426 C 0.9345(2) 1.11953(16) 0.12892(16) 0.0390(6) Uani 1 1 d D U . . .
C427 C 0.7757(2) 1.16832(14) 0.06186(15) 0.0394(6) Uani 1 1 d D U . . .
C428 C 0.6751(2) 1.15741(16) 0.05158(16) 0.0426(6) Uani 1 1 d D U . . .
C429 C 0.5176(2) 1.07258(18) 0.08456(16) 0.0453(6) Uani 1 1 d D U . . .
C430 C 0.4862(2) 1.01267(17) 0.12203(16) 0.0431(6) Uani 1 1 d D U . . .
C431 C 0.6503(2) 0.91560(14) 0.30047(14) 0.0376(6) Uani 1 1 d D U . . .
C432 C 0.7511(2) 0.92625(15) 0.31080(15) 0.0429(6) Uani 1 1 d D U . . .
C433 C 0.9095(2) 1.01182(19) 0.27834(16) 0.0489(7) Uani 1 1 d D U . . .
C434 C 0.9397(2) 1.0720(2) 0.24073(17) 0.0476(6) Uani 1 1 d D U . . .
C435 C 0.8788(2) 1.17561(16) 0.15276(16) 0.0418(6) Uani 1 1 d D U . . .
C436 C 0.7985(2) 1.20006(14) 0.11865(17) 0.0406(6) Uani 1 1 d D U . . .
C437 C 0.6027(2) 1.17834(16) 0.09860(17) 0.0474(6) Uani 1 1 d D U . . .
C438 C 0.5218(2) 1.13458(17) 0.11535(17) 0.0463(6) Uani 1 1 d D U . . .
C439 C 0.4618(2) 1.01757(16) 0.18814(15) 0.0387(6) Uani 1 1 d D U . . .
C440 C 0.4935(2) 0.96501(14) 0.23317(15) 0.0357(6) Uani 1 1 d D U . . .
C441 C 0.7552(2) 0.99286(17) 0.34338(14) 0.0431(6) Uani 1 1 d D U . . .
C442 C 0.8319(2) 1.03411(18) 0.32719(15) 0.0488(7) Uani 1 1 d D U . . .
C443 C 0.8835(2) 1.12979(18) 0.26541(17) 0.0458(6) Uani 1 1 d D U . . .
C444 C 0.8531(2) 1.18053(16) 0.22337(17) 0.0428(6) Uani 1 1 d D U . . .
C445 C 0.7221(2) 1.22179(13) 0.16748(18) 0.0451(6) Uani 1 1 d D U . . .
C446 C 0.6268(2) 1.21087(14) 0.15726(17) 0.0468(6) Uani 1 1 d D U . . .
C447 C 0.4960(2) 1.14033(15) 0.18572(17) 0.0433(6) Uani 1 1 d D U . . .
C448 C 0.4664(2) 1.08334(15) 0.22094(16) 0.0387(6) Uani 1 1 d D U . . .
C449 C 0.5163(2) 0.99838(14) 0.29246(13) 0.0309(5) Uani 1 1 d D U . . .
C450 C 0.5933(2) 0.97442(14) 0.32596(13) 0.0317(5) Uani 1 1 d D U . . .
C451 C 0.6572(2) 1.02187(16) 0.35213(13) 0.0360(6) Uani 1 1 d D U . . .
C452 C 0.8154(2) 1.10609(18) 0.31963(16) 0.0457(6) Uani 1 1 d D U . . .
C453 C 0.7565(2) 1.20957(14) 0.23271(17) 0.0456(6) Uani 1 1 d D U . . .
C454 C 0.5599(2) 1.18715(15) 0.21174(18) 0.0451(6) Uani 1 1 d D U . . .
C455 C 0.5000(2) 1.07089(14) 0.28487(14) 0.0327(6) Uani 1 1 d D U . . .
C456 C 0.5625(2) 1.11644(14) 0.31048(14) 0.0362(6) Uani 1 1 d D U . . .
C457 C 0.6421(2) 1.09189(15) 0.34467(14) 0.0370(6) Uani 1 1 d D U . . .
C458 C 0.7240(2) 1.13481(16) 0.32822(15) 0.0422(6) Uani 1 1 d D U . . .
C459 C 0.6940(2) 1.18768(15) 0.28317(17) 0.0455(6) Uani 1 1 d D U . . .
C460 C 0.5927(2) 1.17644(14) 0.27230(17) 0.0427(6) Uani 1 1 d D U . . .
C01S C 0.0691(4) 0.7785(3) 0.1048(2) 0.0967(17) Uani 1 1 d . U . . .
H01A H 0.0621 0.7551 0.1474 0.145 Uiso 1 1 calc R U . . .
H01B H 0.0607 0.8278 0.1112 0.145 Uiso 1 1 calc R U . . .
H01C H 0.1336 0.7683 0.0834 0.145 Uiso 1 1 calc R U . . .
C02S C -0.0092(4) 0.7529(3) 0.0605(4) 0.131(3) Uani 1 1 d . U . . .
H02A H -0.0677 0.7416 0.0890 0.157 Uiso 1 1 calc R U . . .
H02B H -0.0269 0.7908 0.0311 0.157 Uiso 1 1 calc R U . . .
C03S C 0.0213(4) 0.6916(3) 0.0192(3) 0.0995(17) Uani 1 1 d . U . . .
H03A H 0.0851 0.7002 -0.0041 0.119 Uiso 1 1 calc R U . . .
H03B H 0.0292 0.6519 0.0487 0.119 Uiso 1 1 calc R U . . .
C04S C -0.0442(5) 0.6739(4) -0.0285(3) 0.132(3) Uani 1 1 d . U . . .
H04A H -0.0522 0.7139 -0.0576 0.158 Uiso 1 1 calc R U . . .
H04B H -0.1079 0.6655 -0.0049 0.158 Uiso 1 1 calc R U . . .
C05S C -0.0167(5) 0.6139(3) -0.0702(3) 0.1117(19) Uani 1 1 d . U . . .
H05A H 0.0509 0.6177 -0.0888 0.134 Uiso 1 1 calc R U . . .
H05B H -0.0584 0.6126 -0.1070 0.134 Uiso 1 1 calc R U . . .
C06S C -0.0271(8) 0.5497(4) -0.0308(5) 0.200(4) Uani 1 1 d . U . . .
H06A H 0.0129 0.5516 0.0063 0.301 Uiso 1 1 calc R U . . .
H06B H -0.0063 0.5105 -0.0585 0.301 Uiso 1 1 calc R U . . .
H06C H -0.0948 0.5448 -0.0143 0.301 Uiso 1 1 calc R U . . .
Cl1 Cl 0.92270(18) 0.71435(11) 0.51294(14) 0.0715(8) Uani 0.516(2) 1 d D U P B
1
Cl2 Cl 1.08962(14) 0.76145(8) 0.59510(8) 0.0504(6) Uani 0.516(2) 1 d D U P B 1
C1S C 0.9717(3) 0.79425(17) 0.49962(19) 0.0427(12) Uani 0.516(2) 1 d DG U P B 1
C2S C 1.0427(3) 0.81617(17) 0.5379(2) 0.0343(11) Uani 0.516(2) 1 d DG U P B 1
C3S C 1.0811(3) 0.88052(15) 0.52750(19) 0.0384(14) Uani 0.516(2) 1 d DG U P B 1
H3S H 1.1296 0.8955 0.5537 0.046 Uiso 0.516(2) 1 calc R U P B 1
C4S C 1.0485(3) 0.92295(16) 0.4788(2) 0.0399(13) Uani 0.516(2) 1 d G U P B 1
H4S H 1.0748 0.9669 0.4716 0.048 Uiso 0.516(2) 1 calc R U P B 1
C5S C 0.9775(3) 0.90103(19) 0.4405(2) 0.0554(19) Uani 0.516(2) 1 d G U P B 1
H5S H 0.9553 0.9300 0.4071 0.066 Uiso 0.516(2) 1 calc R U P B 1
C6S C 0.9391(3) 0.83668(19) 0.45088(19) 0.0521(14) Uani 0.516(2) 1 d DG U P B 1
H6S H 0.8906 0.8217 0.4247 0.063 Uiso 0.516(2) 1 calc R U P B 1
Cl3 Cl 1.09644(17) 0.91919(11) 0.52514(11) 0.0600(7) Uani 0.484(2) 1 d . U P B
2
Cl4 Cl 0.93785(16) 0.89354(11) 0.42790(10) 0.0493(6) Uani 0.484(2) 1 d . U P B
2
C11S C 1.0403(4) 0.8430(2) 0.5248(2) 0.0315(11) Uani 0.484(2) 1 d G U P B 2
C12S C 0.9680(4) 0.8322(2) 0.4834(2) 0.0349(13) Uani 0.484(2) 1 d G U P B 2
C13S C 0.9191(3) 0.7712(2) 0.4867(2) 0.0435(14) Uani 0.484(2) 1 d G U P B 2
H13S H 0.8697 0.7638 0.4584 0.052 Uiso 0.484(2) 1 calc R U P B 2
C14S C 0.9424(4) 0.7209(2) 0.5315(3) 0.061(2) Uani 0.484(2) 1 d G U P B 2
H14S H 0.9090 0.6792 0.5338 0.073 Uiso 0.484(2) 1 calc R U P B 2
C15S C 1.0147(4) 0.7317(2) 0.5730(2) 0.0436(14) Uani 0.484(2) 1 d G U P B 2
H15S H 1.0307 0.6973 0.6036 0.052 Uiso 0.484(2) 1 calc R U P B 2
C16S C 1.0637(3) 0.7927(2) 0.5696(2) 0.0409(15) Uani 0.484(2) 1 d G U P B 2
H16S H 1.1131 0.8001 0.5979 0.049 Uiso 0.484(2) 1 calc R U P B 2
# start Validation Reply Form
_vrf_PLAT413_C60-dimer-Astrophloxine 
;
PROBLEM: Short Inter XH3 .. XHn     H06A     ..H06B     .       1.61 Ang.  
RESPONSE: n-hexane solvent molecule is disordered, the molecule model 
is an mean of the configurations, so the "short contact" is seeming. 
;
# end Validation Reply Form 

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.383(4) . ?
C101 C102 1.386(4) . ?
C102 C103 1.390(4) . ?
C103 N111 1.351(3) . ?
C103 C104 1.532(4) . ?
C104 C105 1.509(4) . ?
C104 C114 1.527(4) . ?
C104 C115 1.542(4) . ?
C105 C106 1.385(4) . ?
C105 C110 1.386(4) . ?
C106 C107 1.386(4) . ?
C107 C108 1.388(4) . ?
C108 C109 1.386(4) . ?
C109 C110 1.385(4) . ?
C110 N111 1.415(3) . ?
N111 C112 1.471(3) . ?
C112 C113 1.516(4) . ?
C116 C117 1.394(4) . ?
C117 N125 1.344(3) . ?
C117 C118 1.544(3) . ?
C118 C119 1.514(4) . ?
C118 C129 1.535(4) . ?
C118 C128 1.536(4) . ?
C119 C120 1.378(4) . ?
C119 C124 1.387(4) . ?
C120 C121 1.396(4) . ?
C121 C122 1.385(4) . ?
C122 C123 1.386(4) . ?
C123 C124 1.385(4) . ?
C124 N125 1.414(3) . ?
N125 C126 1.465(3) . ?
C126 C127 1.518(4) . ?
C201 C216 1.385(4) . ?
C201 C202 1.392(4) . ?
C202 C203 1.384(4) . ?
C203 N211 1.355(3) . ?
C203 C204 1.539(4) . ?
C204 C205 1.517(4) . ?
C204 C215 1.525(4) . ?
C204 C214 1.541(4) . ?
C205 C206 1.382(4) . ?
C205 C210 1.386(4) . ?
C206 C207 1.395(4) . ?
C207 C208 1.386(5) . ?
C208 C209 1.383(4) . ?
C209 C210 1.387(4) . ?
C210 N211 1.410(4) . ?
N211 C212 1.465(4) . ?
C212 C213 1.508(5) . ?
C216 C217 1.394(4) . ?
C217 N225 1.350(3) . ?
C217 C218 1.539(4) . ?
C218 C219 1.517(4) . ?
C218 C229 1.526(4) . ?
C218 C228 1.538(4) . ?
C219 C220 1.375(4) . ?
C219 C224 1.384(4) . ?
C220 C221 1.397(4) . ?
C221 C222 1.381(4) . ?
C222 C223 1.389(4) . ?
C223 C224 1.382(4) . ?
C224 N225 1.415(3) . ?
N225 C226 1.462(3) . ?
C226 C227 1.509(5) . ?
C301 C306 1.530(7) . ?
C301 C302 1.536(7) . ?
C301 C305 1.540(6) . ?
C301 C301 1.601(9) 2_666 ?
C302 C307 1.367(7) . ?
C302 C303 1.435(7) . ?
C305 C310 1.370(7) . ?
C305 C304 1.453(7) . ?
C306 C311 1.410(7) . ?
C306 C320 1.415(7) . ?
C303 C308 1.392(7) . ?
C303 C304 1.445(7) . ?
C304 C309 1.379(7) . ?
C307 C312 1.460(7) . ?
C307 C313 1.467(8) . ?
C308 C314 1.438(7) . ?
C308 C315 1.442(7) . ?
C309 C317 1.415(8) . ?
C309 C316 1.471(7) . ?
C310 C318 1.446(7) . ?
C310 C319 1.476(7) . ?
C311 C312 1.411(7) . ?
C311 C322 1.464(7) . ?
C312 C323 1.432(7) . ?
C313 C314 1.386(7) . ?
C313 C324 1.425(7) . ?
C314 C325 1.448(7) . ?
C315 C316 1.375(7) . ?
C315 C326 1.448(7) . ?
C316 C327 1.445(8) . ?
C317 C318 1.388(8) . ?
C317 C328 1.461(8) . ?
C318 C329 1.441(8) . ?
C319 C320 1.383(7) . ?
C319 C330 1.432(7) . ?
C320 C321 1.466(7) . ?
C321 C340 1.389(8) . ?
C321 C322 1.442(7) . ?
C322 C331 1.381(7) . ?
C323 C332 1.396(7) . ?
C323 C324 1.457(7) . ?
C324 C333 1.407(7) . ?
C325 C334 1.399(7) . ?
C325 C326 1.449(8) . ?
C326 C335 1.390(8) . ?
C327 C336 1.394(7) . ?
C327 C328 1.446(8) . ?
C328 C337 1.404(8) . ?
C329 C338 1.373(8) . ?
C329 C330 1.476(8) . ?
C330 C339 1.390(8) . ?
C331 C332 1.458(7) . ?
C331 C350 1.470(8) . ?
C332 C341 1.431(7) . ?
C333 C342 1.434(7) . ?
C333 C334 1.459(8) . ?
C334 C343 1.447(7) . ?
C335 C336 1.455(7) . ?
C335 C344 1.456(7) . ?
C336 C345 1.449(7) . ?
C337 C346 1.437(8) . ?
C337 C338 1.455(8) . ?
C338 C347 1.461(8) . ?
C339 C348 1.450(7) . ?
C339 C340 1.461(7) . ?
C340 C349 1.445(7) . ?
C341 C342 1.416(7) . ?
C341 C351 1.439(7) . ?
C342 C352 1.453(7) . ?
C343 C344 1.386(7) . ?
C343 C352 1.461(7) . ?
C344 C353 1.456(8) . ?
C345 C346 1.406(8) . ?
C345 C353 1.446(8) . ?
C346 C354 1.445(8) . ?
C347 C348 1.396(8) . ?
C347 C354 1.438(8) . ?
C348 C355 1.450(8) . ?
C349 C350 1.397(8) . ?
C349 C355 1.443(7) . ?
C350 C351 1.444(8) . ?
C351 C357 1.387(7) . ?
C352 C358 1.393(7) . ?
C353 C359 1.402(8) . ?
C354 C360 1.407(7) . ?
C355 C356 1.397(8) . ?
C356 C360 1.443(7) . ?
C356 C357 1.453(7) . ?
C357 C358 1.457(8) . ?
C358 C359 1.438(7) . ?
C359 C360 1.453(7) . ?
C501 C506 1.374(5) . ?
C501 C505 1.444(5) . ?
C501 C502 1.481(5) . ?
C502 C507 1.369(5) . ?
C502 C503 1.458(5) . ?
C503 C508 1.402(5) . ?
C503 C504 1.442(5) . ?
C504 C509 1.385(5) . ?
C504 C505 1.453(4) . ?
C505 C510 1.398(5) . ?
C506 C520 1.432(5) . ?
C506 C511 1.449(5) . ?
C507 C513 1.432(5) . ?
C507 C512 1.474(5) . ?
C508 C514 1.440(5) . ?
C508 C515 1.445(5) . ?
C509 C516 1.454(4) . ?
C509 C517 1.462(5) . ?
C510 C518 1.429(5) . ?
C510 C519 1.463(5) . ?
C511 C512 1.377(5) . ?
C511 C522 1.457(5) . ?
C512 C523 1.429(5) . ?
C513 C514 1.387(5) . ?
C513 C524 1.457(5) . ?
C514 C525 1.478(5) . ?
C515 C516 1.385(5) . ?
C515 C526 1.452(5) . ?
C516 C527 1.459(5) . ?
C517 C518 1.386(4) . ?
C517 C528 1.460(5) . ?
C518 C529 1.461(5) . ?
C519 C520 1.389(5) . ?
C519 C530 1.437(5) . ?
C520 C521 1.463(4) . ?
C521 C540 1.383(4) . ?
C521 C522 1.427(5) . ?
C522 C531 1.381(5) . ?
C523 C532 1.382(5) . ?
C523 C524 1.452(5) . ?
C524 C533 1.388(5) . ?
C525 C534 1.370(5) . ?
C525 C526 1.466(5) . ?
C526 C535 1.395(5) . ?
C527 C536 1.385(5) . ?
C527 C528 1.456(5) . ?
C528 C537 1.388(5) . ?
C529 C538 1.377(5) . ?
C529 C530 1.453(5) . ?
C530 C539 1.370(5) . ?
C531 C550 1.455(4) . ?
C531 C532 1.458(5) . ?
C532 C541 1.474(5) . ?
C533 C534 1.455(5) . ?
C533 C542 1.468(5) . ?
C534 C543 1.429(5) . ?
C535 C536 1.436(5) . ?
C535 C544 1.461(5) . ?
C536 C545 1.453(5) . ?
C537 C546 1.431(5) . ?
C537 C538 1.450(5) . ?
C538 C547 1.457(5) . ?
C539 C540 1.460(4) . ?
C539 C548 1.462(5) . ?
C540 C549 1.445(4) . ?
C541 C542 1.374(5) . ?
C541 C551 1.461(5) . ?
C542 C552 1.432(5) . ?
C543 C544 1.390(5) . ?
C543 C552 1.477(5) . ?
C544 C553 1.444(5) . ?
C545 C546 1.384(5) . ?
C545 C553 1.471(5) . ?
C546 C554 1.470(5) . ?
C547 C548 1.377(4) . ?
C547 C554 1.431(5) . ?
C548 C555 1.442(5) . ?
C549 C550 1.389(4) . ?
C549 C555 1.441(4) . ?
C550 C551 1.440(4) . ?
C551 C557 1.391(4) . ?
C552 C558 1.375(5) . ?
C553 C559 1.367(5) . ?
C554 C560 1.368(5) . ?
C555 C556 1.398(4) . ?
C556 C557 1.431(5) . ?
C556 C560 1.457(4) . ?
C557 C558 1.450(4) . ?
C558 C559 1.457(5) . ?
C559 C560 1.467(5) . ?
C401 C406 1.375(4) . ?
C401 C405 1.444(5) . ?
C401 C402 1.482(5) . ?
C402 C407 1.368(5) . ?
C402 C403 1.459(4) . ?
C403 C408 1.402(4) . ?
C403 C404 1.442(5) . ?
C404 C409 1.386(4) . ?
C404 C405 1.453(4) . ?
C405 C410 1.398(5) . ?
C406 C420 1.431(5) . ?
C406 C411 1.450(5) . ?
C407 C413 1.432(5) . ?
C407 C412 1.474(5) . ?
C408 C414 1.440(5) . ?
C408 C415 1.445(4) . ?
C409 C416 1.454(4) . ?
C409 C417 1.463(5) . ?
C410 C418 1.428(5) . ?
C410 C419 1.462(4) . ?
C411 C412 1.376(5) . ?
C411 C422 1.457(5) . ?
C412 C423 1.429(5) . ?
C413 C414 1.388(5) . ?
C413 C424 1.458(5) . ?
C414 C425 1.479(5) . ?
C415 C416 1.385(4) . ?
C415 C426 1.452(4) . ?
C416 C427 1.459(4) . ?
C417 C418 1.385(4) . ?
C417 C428 1.460(5) . ?
C418 C429 1.461(5) . ?
C419 C420 1.389(4) . ?
C419 C430 1.437(5) . ?
C420 C421 1.463(4) . ?
C421 C440 1.382(4) . ?
C421 C422 1.426(4) . ?
C422 C431 1.381(4) . ?
C423 C432 1.382(5) . ?
C423 C424 1.451(5) . ?
C424 C433 1.388(5) . ?
C425 C434 1.370(5) . ?
C425 C426 1.466(5) . ?
C426 C435 1.395(5) . ?
C427 C436 1.385(4) . ?
C427 C428 1.456(4) . ?
C428 C437 1.388(5) . ?
C429 C438 1.377(5) . ?
C429 C430 1.453(4) . ?
C430 C439 1.369(4) . ?
C431 C450 1.456(4) . ?
C431 C432 1.457(5) . ?
C432 C441 1.474(5) . ?
C433 C434 1.455(5) . ?
C433 C442 1.468(5) . ?
C434 C443 1.429(5) . ?
C435 C436 1.436(5) . ?
C435 C444 1.461(5) . ?
C436 C445 1.454(5) . ?
C437 C446 1.431(5) . ?
C437 C438 1.450(4) . ?
C438 C447 1.458(5) . ?
C439 C440 1.460(4) . ?
C439 C448 1.463(4) . ?
C440 C449 1.445(4) . ?
C441 C442 1.373(5) . ?
C441 C451 1.461(4) . ?
C442 C452 1.432(5) . ?
C443 C444 1.390(5) . ?
C443 C452 1.477(5) . ?
C444 C453 1.444(5) . ?
C445 C446 1.383(4) . ?
C445 C453 1.470(5) . ?
C446 C454 1.470(5) . ?
C447 C448 1.377(4) . ?
C447 C454 1.431(4) . ?
C448 C455 1.441(4) . ?
C449 C450 1.389(4) . ?
C449 C455 1.441(4) . ?
C450 C451 1.439(4) . ?
C451 C457 1.391(4) . ?
C452 C458 1.374(5) . ?
C453 C459 1.367(5) . ?
C454 C460 1.368(5) . ?
C455 C456 1.397(4) . ?
C456 C457 1.430(4) . ?
C456 C460 1.457(4) . ?
C457 C458 1.450(4) . ?
C458 C459 1.457(5) . ?
C459 C460 1.468(4) . ?
C01S C02S 1.569(7) . ?
C02S C03S 1.505(7) . ?
C03S C04S 1.440(8) . ?
C04S C05S 1.480(8) . ?
C05S C06S 1.492(9) . ?
Cl1 C1S 1.734(3) . ?
Cl2 C2S 1.736(3) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
Cl3 C11S 1.703(4) . ?
Cl4 C12S 1.714(4) . ?
C11S C12S 1.3900 . ?
C11S C16S 1.3900 . ?
C12S C13S 1.3900 . ?
C13S C14S 1.3900 . ?
C14S C15S 1.3900 . ?
C15S C16S 1.3900 . ?

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 124.9(2) . . ?
C101 C102 C103 123.5(2) . . ?
N111 C103 C102 124.0(2) . . ?
N111 C103 C104 108.6(2) . . ?
C102 C103 C104 127.4(2) . . ?
C105 C104 C114 109.6(2) . . ?
C105 C104 C103 101.7(2) . . ?
C114 C104 C103 111.6(2) . . ?
C105 C104 C115 109.4(2) . . ?
C114 C104 C115 112.1(2) . . ?
C103 C104 C115 111.9(2) . . ?
C106 C105 C110 119.7(3) . . ?
C106 C105 C104 131.0(2) . . ?
C110 C105 C104 109.3(2) . . ?
C105 C106 C107 118.5(3) . . ?
C106 C107 C108 120.9(3) . . ?
C109 C108 C107 121.4(3) . . ?
C110 C109 C108 116.8(3) . . ?
C109 C110 C105 122.7(2) . . ?
C109 C110 N111 128.4(2) . . ?
C105 C110 N111 108.9(2) . . ?
C103 N111 C110 111.4(2) . . ?
C103 N111 C112 126.9(2) . . ?
C110 N111 C112 121.6(2) . . ?
N111 C112 C113 111.4(2) . . ?
C101 C116 C117 124.5(2) . . ?
N125 C117 C116 122.1(2) . . ?
N125 C117 C118 108.8(2) . . ?
C116 C117 C118 129.1(2) . . ?
C119 C118 C129 109.9(2) . . ?
C119 C118 C128 109.7(2) . . ?
C129 C118 C128 110.7(2) . . ?
C119 C118 C117 100.9(2) . . ?
C129 C118 C117 115.3(2) . . ?
C128 C118 C117 109.9(2) . . ?
C120 C119 C124 119.8(2) . . ?
C120 C119 C118 130.5(2) . . ?
C124 C119 C118 109.7(2) . . ?
C119 C120 C121 118.5(3) . . ?
C122 C121 C120 120.6(3) . . ?
C121 C122 C123 121.7(3) . . ?
C124 C123 C122 116.6(3) . . ?
C123 C124 C119 122.8(2) . . ?
C123 C124 N125 128.5(2) . . ?
C119 C124 N125 108.7(2) . . ?
C117 N125 C124 111.8(2) . . ?
C117 N125 C126 125.7(2) . . ?
C124 N125 C126 122.4(2) . . ?
N125 C126 C127 111.5(2) . . ?
C216 C201 C202 124.9(3) . . ?
C203 C202 C201 124.2(3) . . ?
N211 C203 C202 124.2(3) . . ?
N211 C203 C204 108.5(2) . . ?
C202 C203 C204 127.3(2) . . ?
C205 C204 C215 110.6(2) . . ?
C205 C204 C203 101.3(2) . . ?
C215 C204 C203 114.1(2) . . ?
C205 C204 C214 108.8(2) . . ?
C215 C204 C214 111.2(2) . . ?
C203 C204 C214 110.3(2) . . ?
C206 C205 C210 119.9(3) . . ?
C206 C205 C204 130.6(3) . . ?
C210 C205 C204 109.5(2) . . ?
C205 C206 C207 118.4(3) . . ?
C208 C207 C206 120.8(3) . . ?
C209 C208 C207 121.3(3) . . ?
C208 C209 C210 117.1(3) . . ?
C205 C210 C209 122.4(3) . . ?
C205 C210 N211 108.9(2) . . ?
C209 C210 N211 128.7(3) . . ?
C203 N211 C210 111.8(2) . . ?
C203 N211 C212 126.7(2) . . ?
C210 N211 C212 121.3(2) . . ?
N211 C212 C213 111.6(2) . . ?
C201 C216 C217 124.7(2) . . ?
N225 C217 C216 122.6(2) . . ?
N225 C217 C218 108.5(2) . . ?
C216 C217 C218 128.8(2) . . ?
C219 C218 C229 110.3(2) . . ?
C219 C218 C228 109.5(2) . . ?
C229 C218 C228 110.7(2) . . ?
C219 C218 C217 101.3(2) . . ?
C229 C218 C217 114.8(2) . . ?
C228 C218 C217 109.8(2) . . ?
C220 C219 C224 119.7(2) . . ?
C220 C219 C218 130.8(2) . . ?
C224 C219 C218 109.5(2) . . ?
C219 C220 C221 118.7(3) . . ?
C222 C221 C220 120.5(3) . . ?
C221 C222 C223 121.4(3) . . ?
C224 C223 C222 116.8(3) . . ?
C223 C224 C219 122.8(3) . . ?
C223 C224 N225 128.4(3) . . ?
C219 C224 N225 108.8(2) . . ?
C217 N225 C224 111.8(2) . . ?
C217 N225 C226 126.3(2) . . ?
C224 N225 C226 121.3(2) . . ?
N225 C226 C227 110.4(2) . . ?
C306 C301 C302 109.5(4) . . ?
C306 C301 C305 109.2(4) . . ?
C302 C301 C305 99.9(4) . . ?
C306 C301 C301 114.3(5) . 2_666 ?
C302 C301 C301 112.4(5) . 2_666 ?
C305 C301 C301 110.6(4) . 2_666 ?
C307 C302 C303 119.0(4) . . ?
C307 C302 C301 123.3(4) . . ?
C303 C302 C301 110.6(4) . . ?
C310 C305 C304 119.2(5) . . ?
C310 C305 C301 123.5(4) . . ?
C304 C305 C301 110.0(4) . . ?
C311 C306 C320 108.9(5) . . ?
C311 C306 C301 121.3(4) . . ?
C320 C306 C301 121.7(4) . . ?
C308 C303 C302 121.6(5) . . ?
C308 C303 C304 119.6(4) . . ?
C302 C303 C304 108.6(4) . . ?
C309 C304 C303 121.3(5) . . ?
C309 C304 C305 120.5(5) . . ?
C303 C304 C305 108.1(4) . . ?
C302 C307 C312 122.6(5) . . ?
C302 C307 C313 120.3(5) . . ?
C312 C307 C313 106.7(4) . . ?
C303 C308 C314 119.5(5) . . ?
C303 C308 C315 119.7(5) . . ?
C314 C308 C315 108.5(4) . . ?
C304 C309 C317 120.2(5) . . ?
C304 C309 C316 118.6(5) . . ?
C317 C309 C316 108.6(5) . . ?
C305 C310 C318 119.8(5) . . ?
C305 C310 C319 121.4(4) . . ?
C318 C310 C319 108.2(4) . . ?
C306 C311 C312 124.2(4) . . ?
C306 C311 C322 108.4(4) . . ?
C312 C311 C322 118.3(4) . . ?
C311 C312 C323 120.0(4) . . ?
C311 C312 C307 115.9(4) . . ?
C323 C312 C307 108.2(4) . . ?
C314 C313 C324 120.9(5) . . ?
C314 C313 C307 120.2(5) . . ?
C324 C313 C307 108.8(5) . . ?
C313 C314 C308 119.3(5) . . ?
C313 C314 C325 119.8(5) . . ?
C308 C314 C325 107.8(4) . . ?
C316 C315 C308 120.7(5) . . ?
C316 C315 C326 119.0(5) . . ?
C308 C315 C326 108.0(5) . . ?
C315 C316 C327 121.3(5) . . ?
C315 C316 C309 120.0(5) . . ?
C327 C316 C309 106.6(5) . . ?
C318 C317 C309 119.7(5) . . ?
C318 C317 C328 119.0(5) . . ?
C309 C317 C328 108.8(5) . . ?
C317 C318 C329 120.2(5) . . ?
C317 C318 C310 120.4(5) . . ?
C329 C318 C310 108.6(5) . . ?
C320 C319 C330 120.6(5) . . ?
C320 C319 C310 117.1(4) . . ?
C330 C319 C310 107.0(4) . . ?
C319 C320 C306 123.8(4) . . ?
C319 C320 C321 118.5(5) . . ?
C306 C320 C321 108.5(4) . . ?
C340 C321 C322 120.2(5) . . ?
C340 C321 C320 121.1(5) . . ?
C322 C321 C320 106.7(5) . . ?
C331 C322 C321 120.8(5) . . ?
C331 C322 C311 120.9(5) . . ?
C321 C322 C311 107.3(4) . . ?
C332 C323 C312 121.9(5) . . ?
C332 C323 C324 118.8(5) . . ?
C312 C323 C324 108.5(4) . . ?
C333 C324 C313 120.5(5) . . ?
C333 C324 C323 120.1(5) . . ?
C313 C324 C323 107.8(4) . . ?
C334 C325 C314 119.8(5) . . ?
C334 C325 C326 119.9(5) . . ?
C314 C325 C326 108.1(5) . . ?
C335 C326 C315 120.5(5) . . ?
C335 C326 C325 119.9(5) . . ?
C315 C326 C325 107.6(5) . . ?
C336 C327 C316 120.1(5) . . ?
C336 C327 C328 119.4(5) . . ?
C316 C327 C328 109.1(5) . . ?
C337 C328 C327 120.0(5) . . ?
C337 C328 C317 120.3(5) . . ?
C327 C328 C317 107.0(5) . . ?
C338 C329 C318 121.5(5) . . ?
C338 C329 C330 121.3(5) . . ?
C318 C329 C330 107.1(5) . . ?
C339 C330 C319 121.4(5) . . ?
C339 C330 C329 118.1(5) . . ?
C319 C330 C329 109.0(5) . . ?
C322 C331 C332 120.6(5) . . ?
C322 C331 C350 119.5(5) . . ?
C332 C331 C350 107.1(5) . . ?
C323 C332 C341 120.9(5) . . ?
C323 C332 C331 118.2(5) . . ?
C341 C332 C331 108.0(5) . . ?
C324 C333 C342 120.6(5) . . ?
C324 C333 C334 118.8(5) . . ?
C342 C333 C334 108.5(5) . . ?
C325 C334 C343 119.9(5) . . ?
C325 C334 C333 120.1(5) . . ?
C343 C334 C333 107.9(5) . . ?
C326 C335 C336 120.3(5) . . ?
C326 C335 C344 120.2(5) . . ?
C336 C335 C344 107.7(5) . . ?
C327 C336 C345 120.7(5) . . ?
C327 C336 C335 118.8(5) . . ?
C345 C336 C335 108.1(5) . . ?
C328 C337 C346 120.6(6) . . ?
C328 C337 C338 119.4(5) . . ?
C346 C337 C338 107.9(5) . . ?
C329 C338 C337 119.5(5) . . ?
C329 C338 C347 120.3(5) . . ?
C337 C338 C347 107.8(5) . . ?
C330 C339 C348 120.6(5) . . ?
C330 C339 C340 118.9(5) . . ?
C348 C339 C340 106.6(5) . . ?
C321 C340 C349 119.9(5) . . ?
C321 C340 C339 119.4(5) . . ?
C349 C340 C339 109.0(4) . . ?
C342 C341 C332 120.6(5) . . ?
C342 C341 C351 119.2(5) . . ?
C332 C341 C351 109.1(5) . . ?
C341 C342 C333 118.9(5) . . ?
C341 C342 C352 119.9(5) . . ?
C333 C342 C352 107.9(4) . . ?
C344 C343 C334 120.4(5) . . ?
C344 C343 C352 120.4(5) . . ?
C334 C343 C352 107.5(4) . . ?
C343 C344 C335 119.7(5) . . ?
C343 C344 C353 120.0(5) . . ?
C335 C344 C353 107.8(5) . . ?
C346 C345 C353 120.3(5) . . ?
C346 C345 C336 119.7(5) . . ?
C353 C345 C336 108.2(5) . . ?
C345 C346 C337 119.5(5) . . ?
C345 C346 C354 119.9(6) . . ?
C337 C346 C354 108.2(5) . . ?
C348 C347 C354 120.9(5) . . ?
C348 C347 C338 118.7(5) . . ?
C354 C347 C338 107.3(5) . . ?
C347 C348 C355 119.6(5) . . ?
C347 C348 C339 121.0(5) . . ?
C355 C348 C339 108.5(5) . . ?
C350 C349 C355 120.1(5) . . ?
C350 C349 C340 120.3(5) . . ?
C355 C349 C340 107.5(4) . . ?
C349 C350 C351 120.1(5) . . ?
C349 C350 C331 119.3(5) . . ?
C351 C350 C331 107.8(5) . . ?
C357 C351 C341 120.9(5) . . ?
C357 C351 C350 120.2(5) . . ?
C341 C351 C350 108.0(4) . . ?
C358 C352 C342 120.3(5) . . ?
C358 C352 C343 119.6(5) . . ?
C342 C352 C343 108.1(4) . . ?
C359 C353 C345 119.6(5) . . ?
C359 C353 C344 119.2(5) . . ?
C345 C353 C344 108.1(5) . . ?
C360 C354 C347 119.7(5) . . ?
C360 C354 C346 120.3(5) . . ?
C347 C354 C346 108.7(5) . . ?
C356 C355 C349 119.7(5) . . ?
C356 C355 C348 119.4(5) . . ?
C349 C355 C348 108.4(5) . . ?
C355 C356 C360 121.1(5) . . ?
C355 C356 C357 120.1(5) . . ?
C360 C356 C357 107.8(4) . . ?
C351 C357 C356 119.8(5) . . ?
C351 C357 C358 120.3(5) . . ?
C356 C357 C358 107.6(4) . . ?
C352 C358 C359 119.9(5) . . ?
C352 C358 C357 119.5(5) . . ?
C359 C358 C357 108.5(5) . . ?
C353 C359 C358 120.9(5) . . ?
C353 C359 C360 120.6(5) . . ?
C358 C359 C360 107.6(4) . . ?
C354 C360 C356 119.3(5) . . ?
C354 C360 C359 119.3(5) . . ?
C356 C360 C359 108.5(4) . . ?
C506 C501 C505 120.8(4) . . ?
C506 C501 C502 119.6(3) . . ?
C505 C501 C502 107.6(3) . . ?
C507 C502 C503 119.9(3) . . ?
C507 C502 C501 120.3(3) . . ?
C503 C502 C501 107.6(3) . . ?
C508 C503 C504 119.9(3) . . ?
C508 C503 C502 119.8(3) . . ?
C504 C503 C502 107.7(3) . . ?
C509 C504 C503 119.9(3) . . ?
C509 C504 C505 119.0(3) . . ?
C503 C504 C505 109.1(3) . . ?
C510 C505 C501 119.8(3) . . ?
C510 C505 C504 120.3(3) . . ?
C501 C505 C504 108.0(3) . . ?
C501 C506 C520 119.5(3) . . ?
C501 C506 C511 120.1(4) . . ?
C520 C506 C511 108.6(3) . . ?
C502 C507 C513 120.6(3) . . ?
C502 C507 C512 119.4(4) . . ?
C513 C507 C512 108.1(3) . . ?
C503 C508 C514 119.1(3) . . ?
C503 C508 C515 119.9(3) . . ?
C514 C508 C515 108.8(3) . . ?
C504 C509 C516 120.3(3) . . ?
C504 C509 C517 120.1(3) . . ?
C516 C509 C517 107.4(3) . . ?
C505 C510 C518 120.6(3) . . ?
C505 C510 C519 119.5(3) . . ?
C518 C510 C519 107.7(3) . . ?
C512 C511 C506 120.6(4) . . ?
C512 C511 C522 119.6(4) . . ?
C506 C511 C522 107.9(3) . . ?
C511 C512 C523 120.8(4) . . ?
C511 C512 C507 120.0(4) . . ?
C523 C512 C507 107.4(3) . . ?
C514 C513 C507 120.3(3) . . ?
C514 C513 C524 120.0(4) . . ?
C507 C513 C524 108.1(3) . . ?
C513 C514 C508 120.4(4) . . ?
C513 C514 C525 119.5(4) . . ?
C508 C514 C525 107.9(3) . . ?
C516 C515 C508 120.1(3) . . ?
C516 C515 C526 119.8(3) . . ?
C508 C515 C526 108.3(3) . . ?
C515 C516 C509 119.8(3) . . ?
C515 C516 C527 120.0(3) . . ?
C509 C516 C527 107.9(3) . . ?
C518 C517 C528 119.2(4) . . ?
C518 C517 C509 120.5(3) . . ?
C528 C517 C509 109.0(3) . . ?
C517 C518 C510 119.5(4) . . ?
C517 C518 C529 119.6(3) . . ?
C510 C518 C529 108.6(3) . . ?
C520 C519 C530 121.3(3) . . ?
C520 C519 C510 118.8(3) . . ?
C530 C519 C510 108.3(3) . . ?
C519 C520 C506 121.5(3) . . ?
C519 C520 C521 119.3(3) . . ?
C506 C520 C521 107.0(3) . . ?
C540 C521 C522 119.8(3) . . ?
C540 C521 C520 119.2(3) . . ?
C522 C521 C520 109.1(3) . . ?
C531 C522 C521 120.9(3) . . ?
C531 C522 C511 120.0(3) . . ?
C521 C522 C511 107.3(3) . . ?
C532 C523 C512 120.1(4) . . ?
C532 C523 C524 119.3(4) . . ?
C512 C523 C524 108.9(3) . . ?
C533 C524 C523 120.7(3) . . ?
C533 C524 C513 119.8(3) . . ?
C523 C524 C513 107.6(3) . . ?
C534 C525 C526 120.9(4) . . ?
C534 C525 C514 120.2(4) . . ?
C526 C525 C514 107.0(3) . . ?
C535 C526 C515 119.9(3) . . ?
C535 C526 C525 119.6(3) . . ?
C515 C526 C525 108.0(3) . . ?
C536 C527 C528 119.4(3) . . ?
C536 C527 C516 119.7(3) . . ?
C528 C527 C516 109.0(3) . . ?
C537 C528 C527 120.1(4) . . ?
C537 C528 C517 120.8(3) . . ?
C527 C528 C517 106.7(3) . . ?
C538 C529 C530 120.0(4) . . ?
C538 C529 C518 121.0(3) . . ?
C530 C529 C518 107.3(3) . . ?
C539 C530 C519 119.4(3) . . ?
C539 C530 C529 120.2(3) . . ?
C519 C530 C529 108.2(3) . . ?
C522 C531 C550 119.8(3) . . ?
C522 C531 C532 119.4(3) . . ?
C550 C531 C532 108.5(3) . . ?
C523 C532 C531 120.1(3) . . ?
C523 C532 C541 120.8(3) . . ?
C531 C532 C541 107.0(3) . . ?
C524 C533 C534 120.5(4) . . ?
C524 C533 C542 119.5(4) . . ?
C534 C533 C542 107.1(3) . . ?
C525 C534 C543 119.6(4) . . ?
C525 C534 C533 120.0(4) . . ?
C543 C534 C533 108.8(3) . . ?
C526 C535 C536 120.1(3) . . ?
C526 C535 C544 118.7(3) . . ?
C536 C535 C544 108.9(3) . . ?
C527 C536 C535 120.5(3) . . ?
C527 C536 C545 120.0(3) . . ?
C535 C536 C545 107.9(3) . . ?
C528 C537 C546 120.2(3) . . ?
C528 C537 C538 119.7(4) . . ?
C546 C537 C538 108.2(3) . . ?
C529 C538 C537 119.7(4) . . ?
C529 C538 C547 120.2(3) . . ?
C537 C538 C547 107.9(3) . . ?
C530 C539 C540 120.7(3) . . ?
C530 C539 C548 119.8(3) . . ?
C540 C539 C548 107.3(3) . . ?
C521 C540 C549 120.1(3) . . ?
C521 C540 C539 120.1(3) . . ?
C549 C540 C539 107.8(3) . . ?
C542 C541 C551 120.4(3) . . ?
C542 C541 C532 119.3(3) . . ?
C551 C541 C532 107.9(3) . . ?
C541 C542 C552 119.5(4) . . ?
C541 C542 C533 120.4(3) . . ?
C552 C542 C533 108.5(3) . . ?
C544 C543 C534 121.0(4) . . ?
C544 C543 C552 119.0(4) . . ?
C534 C543 C552 108.0(3) . . ?
C543 C544 C553 120.4(4) . . ?
C543 C544 C535 120.1(4) . . ?
C553 C544 C535 107.6(3) . . ?
C546 C545 C536 120.0(4) . . ?
C546 C545 C553 120.0(3) . . ?
C536 C545 C553 107.8(3) . . ?
C545 C546 C537 120.3(3) . . ?
C545 C546 C554 119.7(3) . . ?
C537 C546 C554 107.9(3) . . ?
C548 C547 C554 120.8(3) . . ?
C548 C547 C538 119.5(3) . . ?
C554 C547 C538 108.0(3) . . ?
C547 C548 C555 119.6(3) . . ?
C547 C548 C539 120.3(3) . . ?
C555 C548 C539 108.1(3) . . ?
C550 C549 C555 119.7(3) . . ?
C550 C549 C540 120.2(3) . . ?
C555 C549 C540 108.6(3) . . ?
C549 C550 C551 120.0(3) . . ?
C549 C550 C531 119.1(3) . . ?
C551 C550 C531 108.5(3) . . ?
C557 C551 C550 120.6(3) . . ?
C557 C551 C541 119.5(3) . . ?
C550 C551 C541 108.2(3) . . ?
C558 C552 C542 121.3(4) . . ?
C558 C552 C543 119.9(4) . . ?
C542 C552 C543 107.6(3) . . ?
C559 C553 C544 120.3(4) . . ?
C559 C553 C545 119.9(3) . . ?
C544 C553 C545 107.8(3) . . ?
C560 C554 C547 120.7(3) . . ?
C560 C554 C546 119.7(3) . . ?
C547 C554 C546 107.9(3) . . ?
C556 C555 C549 119.7(3) . . ?
C556 C555 C548 119.8(3) . . ?
C549 C555 C548 108.3(3) . . ?
C555 C556 C557 120.7(3) . . ?
C555 C556 C560 119.5(3) . . ?
C557 C556 C560 108.2(3) . . ?
C551 C557 C556 119.2(3) . . ?
C551 C557 C558 119.4(3) . . ?
C556 C557 C558 109.1(3) . . ?
C552 C558 C557 119.9(3) . . ?
C552 C558 C559 119.9(3) . . ?
C557 C558 C559 107.6(3) . . ?
C553 C559 C558 120.5(3) . . ?
C553 C559 C560 120.0(4) . . ?
C558 C559 C560 107.6(3) . . ?
C554 C560 C556 119.6(3) . . ?
C554 C560 C559 120.7(3) . . ?
C556 C560 C559 107.5(3) . . ?
C406 C401 C405 120.9(3) . . ?
C406 C401 C402 119.7(3) . . ?
C405 C401 C402 107.5(3) . . ?
C407 C402 C403 119.8(3) . . ?
C407 C402 C401 120.2(3) . . ?
C403 C402 C401 107.6(3) . . ?
C408 C403 C404 120.0(3) . . ?
C408 C403 C402 119.8(3) . . ?
C404 C403 C402 107.7(3) . . ?
C409 C404 C403 120.0(3) . . ?
C409 C404 C405 119.0(3) . . ?
C403 C404 C405 109.1(3) . . ?
C410 C405 C401 119.7(3) . . ?
C410 C405 C404 120.3(3) . . ?
C401 C405 C404 108.1(3) . . ?
C401 C406 C420 119.5(3) . . ?
C401 C406 C411 120.0(3) . . ?
C420 C406 C411 108.6(3) . . ?
C402 C407 C413 120.6(3) . . ?
C402 C407 C412 119.4(3) . . ?
C413 C407 C412 108.2(3) . . ?
C403 C408 C414 119.1(3) . . ?
C403 C408 C415 119.8(3) . . ?
C414 C408 C415 108.9(3) . . ?
C404 C409 C416 120.2(3) . . ?
C404 C409 C417 120.1(3) . . ?
C416 C409 C417 107.4(3) . . ?
C405 C410 C418 120.7(3) . . ?
C405 C410 C419 119.6(3) . . ?
C418 C410 C419 107.6(3) . . ?
C412 C411 C406 120.6(3) . . ?
C412 C411 C422 119.5(3) . . ?
C406 C411 C422 107.9(3) . . ?
C411 C412 C423 120.9(3) . . ?
C411 C412 C407 120.0(3) . . ?
C423 C412 C407 107.3(3) . . ?
C414 C413 C407 120.3(3) . . ?
C414 C413 C424 120.0(3) . . ?
C407 C413 C424 108.0(3) . . ?
C413 C414 C408 120.3(3) . . ?
C413 C414 C425 119.6(3) . . ?
C408 C414 C425 107.8(3) . . ?
C416 C415 C408 120.1(3) . . ?
C416 C415 C426 119.8(3) . . ?
C408 C415 C426 108.3(3) . . ?
C415 C416 C409 119.9(3) . . ?
C415 C416 C427 120.0(3) . . ?
C409 C416 C427 107.9(3) . . ?
C418 C417 C428 119.1(3) . . ?
C418 C417 C409 120.4(3) . . ?
C428 C417 C409 109.1(3) . . ?
C417 C418 C410 119.5(3) . . ?
C417 C418 C429 119.7(3) . . ?
C410 C418 C429 108.8(3) . . ?
C420 C419 C430 121.4(3) . . ?
C420 C419 C410 118.8(3) . . ?
C430 C419 C410 108.3(3) . . ?
C419 C420 C406 121.5(3) . . ?
C419 C420 C421 119.3(3) . . ?
C406 C420 C421 107.1(3) . . ?
C440 C421 C422 119.9(3) . . ?
C440 C421 C420 119.2(3) . . ?
C422 C421 C420 109.1(3) . . ?
C431 C422 C421 120.8(3) . . ?
C431 C422 C411 120.1(3) . . ?
C421 C422 C411 107.3(3) . . ?
C432 C423 C412 120.0(3) . . ?
C432 C423 C424 119.2(3) . . ?
C412 C423 C424 108.9(3) . . ?
C433 C424 C423 120.8(3) . . ?
C433 C424 C413 119.7(3) . . ?
C423 C424 C413 107.6(3) . . ?
C434 C425 C426 120.8(3) . . ?
C434 C425 C414 120.1(3) . . ?
C426 C425 C414 107.0(3) . . ?
C435 C426 C415 119.9(3) . . ?
C435 C426 C425 119.7(3) . . ?
C415 C426 C425 108.0(3) . . ?
C436 C427 C428 119.4(3) . . ?
C436 C427 C416 119.7(3) . . ?
C428 C427 C416 109.1(3) . . ?
C437 C428 C427 120.1(3) . . ?
C437 C428 C417 120.9(3) . . ?
C427 C428 C417 106.6(3) . . ?
C438 C429 C430 120.1(3) . . ?
C438 C429 C418 121.0(3) . . ?
C430 C429 C418 107.2(3) . . ?
C439 C430 C419 119.3(3) . . ?
C439 C430 C429 120.1(3) . . ?
C419 C430 C429 108.2(3) . . ?
C422 C431 C450 119.9(3) . . ?
C422 C431 C432 119.5(3) . . ?
C450 C431 C432 108.5(3) . . ?
C423 C432 C431 120.0(3) . . ?
C423 C432 C441 120.8(3) . . ?
C431 C432 C441 106.9(3) . . ?
C424 C433 C434 120.6(3) . . ?
C424 C433 C442 119.6(3) . . ?
C434 C433 C442 107.0(3) . . ?
C425 C434 C443 119.6(3) . . ?
C425 C434 C433 120.0(3) . . ?
C443 C434 C433 108.9(3) . . ?
C426 C435 C436 120.1(3) . . ?
C426 C435 C444 118.7(3) . . ?
C436 C435 C444 108.9(3) . . ?
C427 C436 C435 120.4(3) . . ?
C427 C436 C445 119.9(3) . . ?
C435 C436 C445 107.8(3) . . ?
C428 C437 C446 120.2(3) . . ?
C428 C437 C438 119.7(3) . . ?
C446 C437 C438 108.2(3) . . ?
C429 C438 C437 119.7(3) . . ?
C429 C438 C447 120.3(3) . . ?
C437 C438 C447 107.9(3) . . ?
C430 C439 C440 120.7(3) . . ?
C430 C439 C448 119.9(3) . . ?
C440 C439 C448 107.3(3) . . ?
C421 C440 C449 120.2(3) . . ?
C421 C440 C439 120.2(3) . . ?
C449 C440 C439 107.9(2) . . ?
C442 C441 C451 120.4(3) . . ?
C442 C441 C432 119.4(3) . . ?
C451 C441 C432 108.0(3) . . ?
C441 C442 C452 119.5(3) . . ?
C441 C442 C433 120.3(3) . . ?
C452 C442 C433 108.6(3) . . ?
C444 C443 C434 121.0(3) . . ?
C444 C443 C452 118.9(3) . . ?
C434 C443 C452 108.0(3) . . ?
C443 C444 C453 120.4(3) . . ?
C443 C444 C435 120.1(3) . . ?
C453 C444 C435 107.7(3) . . ?
C446 C445 C436 120.1(3) . . ?
C446 C445 C453 120.0(3) . . ?
C436 C445 C453 107.9(3) . . ?
C445 C446 C437 120.3(3) . . ?
C445 C446 C454 119.9(3) . . ?
C437 C446 C454 107.9(3) . . ?
C448 C447 C454 120.8(3) . . ?
C448 C447 C438 119.3(3) . . ?
C454 C447 C438 108.1(3) . . ?
C447 C448 C455 119.6(3) . . ?
C447 C448 C439 120.3(3) . . ?
C455 C448 C439 108.1(2) . . ?
C450 C449 C455 119.7(3) . . ?
C450 C449 C440 120.1(3) . . ?
C455 C449 C440 108.5(2) . . ?
C449 C450 C451 120.0(3) . . ?
C449 C450 C431 119.2(3) . . ?
C451 C450 C431 108.5(3) . . ?
C457 C451 C450 120.5(3) . . ?
C457 C451 C441 119.5(3) . . ?
C450 C451 C441 108.1(3) . . ?
C458 C452 C442 121.3(3) . . ?
C458 C452 C443 119.9(3) . . ?
C442 C452 C443 107.5(3) . . ?
C459 C453 C444 120.4(3) . . ?
C459 C453 C445 119.8(3) . . ?
C444 C453 C445 107.8(3) . . ?
C460 C454 C447 120.7(3) . . ?
C460 C454 C446 119.5(3) . . ?
C447 C454 C446 107.9(3) . . ?
C456 C455 C449 119.7(3) . . ?
C456 C455 C448 119.9(3) . . ?
C449 C455 C448 108.3(2) . . ?
C455 C456 C457 120.7(3) . . ?
C455 C456 C460 119.5(3) . . ?
C457 C456 C460 108.3(3) . . ?
C451 C457 C456 119.3(3) . . ?
C451 C457 C458 119.4(3) . . ?
C456 C457 C458 109.0(3) . . ?
C452 C458 C457 119.9(3) . . ?
C452 C458 C459 120.0(3) . . ?
C457 C458 C459 107.7(3) . . ?
C453 C459 C458 120.4(3) . . ?
C453 C459 C460 120.1(3) . . ?
C458 C459 C460 107.6(3) . . ?
C454 C460 C456 119.5(3) . . ?
C454 C460 C459 120.7(3) . . ?
C456 C460 C459 107.5(3) . . ?
C03S C02S C01S 114.8(5) . . ?
C04S C03S C02S 115.1(5) . . ?
C03S C04S C05S 116.8(5) . . ?
C04S C05S C06S 110.3(6) . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S Cl1 120.22(7) . . ?
C6S C1S Cl1 119.78(7) . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S Cl2 119.56(7) . . ?
C1S C2S Cl2 120.30(7) . . ?
C4S C3S C2S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C12S C11S C16S 120.0 . . ?
C12S C11S Cl3 120.9(3) . . ?
C16S C11S Cl3 118.9(3) . . ?
C11S C12S C13S 120.0 . . ?
C11S C12S Cl4 120.8(3) . . ?
C13S C12S Cl4 119.2(3) . . ?
C14S C13S C12S 120.0 . . ?
C13S C14S C15S 120.0 . . ?
C16S C15S C14S 120.0 . . ?
C15S C16S C11S 120.0 . . ?

_refine_diff_density_max         0.797
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.062

_shelxl_version_number           2013-2



