#------------------------------------------------------------------------------
#$Date: 2024-08-05 20:35:37 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293719 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/32/7133267.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_7133267
loop_
_publ_author_name
'Wang, Ru-Jia'
'Zheng, Fan'
'Liu, Xiao-Long'
'Wu, Yu-Lan'
'Jin, Jia-Ming'
'Li, Ze-Yan'
'Chen, Wen-Cheng'
'Huo, Yanping'
_publ_section_title
;
 A through-space charge transfer pyrene-based fluorophore with
 anti-quenching behavior for deep-blue organic light-emitting devices.
;
_journal_issue                   61
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7946
_journal_page_last               7949
_journal_paper_doi               10.1039/d4cc02880e
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C H2 Cl2, C47 H29 N'
_chemical_formula_sum            'C48 H31 Cl2 N'
_chemical_formula_weight         692.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2024-03-16
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2024-06-10 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                96.998(2)
_cell_angle_beta                 104.429(2)
_cell_angle_gamma                106.090(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6735(3)
_cell_length_b                   11.3393(3)
_cell_length_c                   15.9814(5)
_cell_measurement_reflns_used    10568
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      76.5060
_cell_measurement_theta_min      4.0950
_cell_volume                     1761.56(9)
_computing_cell_refinement       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00 111.00   0.50    0.30    --  104.75-125.00-120.00  150
  2  ω     40.00  87.00   0.50    0.30    --  104.75-125.00   0.00   94
  3  ω     36.00  62.00   0.50    0.30    --  104.75-125.00  30.00   52
  4  ω     76.00 110.00   0.50    0.30    --  104.75-125.00  30.00   68
  5  ω     45.00 110.00   0.50    0.30    --  104.75-125.00  90.00  130
  6  ω     39.00 103.00   0.50    0.30    --  104.75 -99.00 150.00  128
  7  ω     37.00  93.00   0.50    0.30    --  104.75 -99.00 120.00  112
  8  ω     53.00  89.00   0.50    0.30    --  104.75 -99.00  90.00   72
  9  ω     44.00 104.00   0.50    0.30    --  104.75 -99.00   0.00  120
 10  ω    -16.00  66.00   0.50    0.18    --   48.13 -97.00-179.00  164
 11  ω     66.00  92.00   0.50    0.30    --  104.75 -97.00-179.00   52
 12  ω     37.00  80.00   0.50    0.30    --  104.75 -99.00-120.00   86
 13  ω     36.00 102.00   0.50    0.30    --  104.75 -77.00-120.00  132
 14  ω    -25.00   0.00   0.50    0.18    --   48.13 -19.00-180.00   50
 15  ω     40.00  68.00   0.50    0.30    --  104.75 -57.00   0.00   56
 16  ω     94.00 176.00   0.50    0.30    --  104.75  38.00  90.00  164
 17  ω     94.00 170.00   0.50    0.30    --  104.75  38.00  30.00  152
 18  ω     90.00 175.00   0.50    0.30    --  104.75  97.00 -72.00  170
 19  ω    144.00 170.00   0.50    0.30    --  104.75  38.00-150.00   52
 20  ω    113.00 138.00   0.50    0.30    --  104.75  38.00-150.00   50
 21  ω    -39.00   9.00   0.50    0.18    --  -48.13  38.00 -60.00   96
 22  ω    -20.00  16.00   0.50    0.18    --  -48.13  19.00  60.00   72
 23  ω    -13.00  25.00   0.50    0.18    --  -48.13  19.00   0.00   76
 24  ω    -19.00  12.00   0.50    0.18    --  -48.13  19.00-150.00   62
 25  ω    -36.00  20.00   0.50    0.18    --  -48.13  97.00 -72.00  112
 26  ω    -45.00 -18.00   0.50    0.18    --  -48.13 125.00  30.00   54
 27  ω   -128.00 -98.00   0.50    0.30    -- -104.00 147.00-128.59   60
 28  ω    -70.00 -42.00   0.50    0.30    -- -104.00  97.00 -72.00   56
 29  ω    -91.00 -61.00   0.50    0.18    --  -48.13 125.00  30.00   60
 30  ω    -87.00 -61.00   0.50    0.30    -- -104.00  77.00 150.00   52
 31  ω    -63.00 -34.00   0.50    0.30    -- -104.00  57.00 150.00   58
 32  ω    -58.00 -32.00   0.50    0.30    -- -104.00  57.00  60.00   52
 33  ω   -173.00-115.00   0.50    0.30    -- -104.00 -38.00  30.00  116
 34  ω   -175.00 -93.00   0.50    0.30    -- -104.00 -38.00 -90.00  164
 35  ω    -70.00 -34.00   0.50    0.18    --  -48.13 -57.00-120.00   72
 36  ω   -108.00 -82.00   0.50    0.18    --  -48.13 -57.00-120.00   52
 37  ω   -171.00-127.00   0.50    0.30    -- -104.00 -19.00-180.00   88
 38  ω   -140.00 -88.00   0.50    0.30    -- -104.00 -97.00-179.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0402109000
_diffrn_orient_matrix_UB_12      0.0969654000
_diffrn_orient_matrix_UB_13      -0.0562646000
_diffrn_orient_matrix_UB_21      -0.0241581000
_diffrn_orient_matrix_UB_22      -0.1069699000
_diffrn_orient_matrix_UB_23      -0.0775037000
_diffrn_orient_matrix_UB_31      -0.1501451000
_diffrn_orient_matrix_UB_32      -0.0052417000
_diffrn_orient_matrix_UB_33      -0.0342094000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21806
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.797
_diffrn_reflns_theta_min         2.917
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.929
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.0011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         7137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0986P)²+0.5238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1777
_refine_ls_wR_factor_ref         0.1896
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5649
_reflns_number_total             7137
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc02880e2.cif
_cod_data_source_block           wrj
_cod_depositor_comments          'Adding full bibliography for 7133267.cif.'
_cod_database_code               7133267
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15),
 C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C33(H33), C34(H34), C36(H36), C37(H37),
 C42(H42), C43(H43), C44(H44), C45(H45), C48(H48)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.649
_oxdiff_exptl_absorpt_empirical_full_min 0.647
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.87393(14) 0.08108(12) 0.72753(12) 0.1515(6) Uani 1 1 d . . . . .
Cl2 Cl 0.92811(13) 0.17567(15) 0.57541(10) 0.1730(7) Uani 1 1 d . . . . .
C46 C 0.9924(4) 0.1413(4) 0.6754(3) 0.1162(13) Uani 1 1 d . . . . .
H46A H 1.059105 0.217228 0.714035 0.139 Uiso 1 1 calc R U . . .
H46B H 1.040061 0.081470 0.666847 0.139 Uiso 1 1 calc R U . . .
N1 N 0.80681(16) 0.41733(16) 0.30541(11) 0.0478(4) Uani 1 1 d . . . . .
C1 C 0.36533(19) 0.55954(19) 0.22926(13) 0.0473(4) Uani 1 1 d . . . . .
C2 C 0.2277(2) 0.5307(2) 0.18466(16) 0.0596(6) Uani 1 1 d . . . . .
H2 H 0.182152 0.588357 0.192213 0.072 Uiso 1 1 calc R U . . .
C3 C 0.1600(2) 0.4155(3) 0.12912(16) 0.0656(6) Uani 1 1 d . . . . .
H3 H 0.068194 0.395657 0.098086 0.079 Uiso 1 1 calc R U . . .
C4 C 0.2270(2) 0.3293(2) 0.11905(14) 0.0588(5) Uani 1 1 d . . . . .
H4 H 0.179020 0.251739 0.081433 0.071 Uiso 1 1 calc R U . . .
C5 C 0.36558(18) 0.35521(19) 0.16398(13) 0.0468(4) Uani 1 1 d . . . . .
C6 C 0.4588(2) 0.67096(19) 0.29448(14) 0.0497(5) Uani 1 1 d . . . . .
C7 C 0.4403(3) 0.7826(2) 0.32780(18) 0.0669(7) Uani 1 1 d . . . . .
H7 H 0.356335 0.795302 0.308398 0.080 Uiso 1 1 calc R U . . .
C8 C 0.5477(4) 0.8730(2) 0.38946(19) 0.0766(8) Uani 1 1 d . . . . .
H8 H 0.536542 0.948019 0.411409 0.092 Uiso 1 1 calc R U . . .
C9 C 0.6720(3) 0.8543(2) 0.41941(19) 0.0760(7) Uani 1 1 d . . . . .
H9 H 0.743638 0.916912 0.461315 0.091 Uiso 1 1 calc R U . . .
C10 C 0.6919(2) 0.7430(2) 0.38777(15) 0.0594(5) Uani 1 1 d . . . . .
H10 H 0.775472 0.730095 0.408550 0.071 Uiso 1 1 calc R U . . .
C11 C 0.5844(2) 0.65247(18) 0.32486(13) 0.0458(4) Uani 1 1 d . . . . .
C12 C 0.58268(17) 0.52501(16) 0.27891(11) 0.0389(4) Uani 1 1 d . . . . .
C13 C 0.68747(17) 0.54494(16) 0.22783(11) 0.0389(4) Uani 1 1 d . . . . .
C14 C 0.67925(19) 0.61964(18) 0.16472(12) 0.0452(4) Uani 1 1 d . . . . .
H14 H 0.610075 0.655902 0.155122 0.054 Uiso 1 1 calc R U . . .
C15 C 0.7705(2) 0.64140(19) 0.11610(14) 0.0507(5) Uani 1 1 d . . . . .
H15 H 0.762566 0.690950 0.074032 0.061 Uiso 1 1 calc R U . . .
C16 C 0.8741(2) 0.5883(2) 0.13094(14) 0.0539(5) Uani 1 1 d . . . . .
H16 H 0.935934 0.601779 0.098387 0.065 Uiso 1 1 calc R U . . .
C17 C 0.8860(2) 0.5154(2) 0.19387(14) 0.0515(5) Uani 1 1 d . . . . .
H17 H 0.956732 0.481092 0.203702 0.062 Uiso 1 1 calc R U . . .
C18 C 0.79317(17) 0.49246(17) 0.24314(12) 0.0407(4) Uani 1 1 d . . . . .
C19 C 0.60779(17) 0.44131(17) 0.34473(12) 0.0404(4) Uani 1 1 d . . . . .
C20 C 0.5199(2) 0.4129(2) 0.39624(13) 0.0492(4) Uani 1 1 d . . . . .
H20 H 0.450431 0.448561 0.391129 0.059 Uiso 1 1 calc R U . . .
C21 C 0.5325(2) 0.3338(2) 0.45441(15) 0.0574(5) Uani 1 1 d . . . . .
H21 H 0.472608 0.316420 0.488107 0.069 Uiso 1 1 calc R U . . .
C22 C 0.6356(2) 0.2805(2) 0.46190(15) 0.0601(5) Uani 1 1 d . . . . .
H22 H 0.644441 0.226014 0.500364 0.072 Uiso 1 1 calc R U . . .
C23 C 0.7255(2) 0.3077(2) 0.41272(14) 0.0532(5) Uani 1 1 d . . . . .
H23 H 0.794671 0.271512 0.418496 0.064 Uiso 1 1 calc R U . . .
C24 C 0.71346(18) 0.38931(18) 0.35408(12) 0.0425(4) Uani 1 1 d . . . . .
C25 C 0.92182(18) 0.37182(19) 0.32360(13) 0.0452(4) Uani 1 1 d . . . . .
C26 C 1.0392(2) 0.4396(2) 0.39037(15) 0.0588(5) Uani 1 1 d . . . . .
H26 H 1.045034 0.515555 0.423157 0.071 Uiso 1 1 calc R U . . .
C27 C 1.1486(2) 0.3937(3) 0.40833(18) 0.0719(7) Uani 1 1 d . . . . .
H27 H 1.227627 0.438632 0.453800 0.086 Uiso 1 1 calc R U . . .
C28 C 1.1407(2) 0.2824(3) 0.35931(19) 0.0734(7) Uani 1 1 d . . . . .
H28 H 1.214175 0.251750 0.371596 0.088 Uiso 1 1 calc R U . . .
C29 C 1.0253(3) 0.2171(3) 0.29269(19) 0.0745(7) Uani 1 1 d . . . . .
H29 H 1.020691 0.142363 0.258830 0.089 Uiso 1 1 calc R U . . .
C30 C 0.9146(2) 0.2608(2) 0.27487(16) 0.0613(6) Uani 1 1 d . . . . .
H30 H 0.835424 0.214827 0.229855 0.074 Uiso 1 1 calc R U . . .
C31 C 0.42897(19) 0.25305(18) 0.15892(13) 0.0473(4) Uani 1 1 d . . . . .
C32 C 0.51248(18) 0.24388(17) 0.10453(12) 0.0444(4) Uani 1 1 d . . . . .
C33 C 0.5395(2) 0.32880(19) 0.04614(13) 0.0475(4) Uani 1 1 d . . . . .
H33 H 0.497027 0.390160 0.041854 0.057 Uiso 1 1 calc R U . . .
C34 C 0.6244(2) 0.3213(2) -0.00214(13) 0.0529(5) Uani 1 1 d . . . . .
H34 H 0.639302 0.377477 -0.039192 0.063 Uiso 1 1 calc R U . . .
C35 C 0.6929(2) 0.2286(2) 0.00199(13) 0.0533(5) Uani 1 1 d . . . . .
C36 C 0.8505(3) 0.1313(3) -0.0377(2) 0.0816(8) Uani 1 1 d . . . . .
H36 H 0.913154 0.128749 -0.068694 0.098 Uiso 1 1 calc R U . . .
C37 C 0.8234(3) 0.0459(3) 0.0137(2) 0.0778(8) Uani 1 1 d . . . . .
H37 H 0.867125 -0.014576 0.016743 0.093 Uiso 1 1 calc R U . . .
C38 C 0.7312(2) 0.0475(2) 0.06186(16) 0.0608(6) Uani 1 1 d . . . . .
C39 C 0.6651(2) 0.14068(19) 0.05646(13) 0.0517(5) Uani 1 1 d . . . . .
C40 C 0.57408(19) 0.14729(17) 0.10697(13) 0.0473(4) Uani 1 1 d . . . . .
C41 C 0.5475(2) 0.05961(19) 0.16189(15) 0.0570(5) Uani 1 1 d . . . . .
C42 C 0.6139(3) -0.0341(2) 0.16456(19) 0.0708(7) Uani 1 1 d . . . . .
H42 H 0.596449 -0.092484 0.199774 0.085 Uiso 1 1 calc R U . . .
C43 C 0.7006(3) -0.0397(2) 0.11764(19) 0.0732(7) Uani 1 1 d . . . . .
H43 H 0.742112 -0.101722 0.121245 0.088 Uiso 1 1 calc R U . . .
C44 C 0.4600(3) 0.0692(2) 0.21178(17) 0.0652(6) Uani 1 1 d . . . . .
H44 H 0.439719 0.010746 0.246576 0.078 Uiso 1 1 calc R U . . .
C45 C 0.4027(2) 0.1642(2) 0.21037(16) 0.0603(5) Uani 1 1 d . . . . .
H45 H 0.344950 0.168903 0.244752 0.072 Uiso 1 1 calc R U . . .
C47 C 0.43449(17) 0.47291(18) 0.21812(12) 0.0415(4) Uani 1 1 d . . . . .
C48 C 0.7861(3) 0.2220(3) -0.04461(17) 0.0713(7) Uani 1 1 d . . . . .
H48 H 0.805242 0.278987 -0.080581 0.086 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 C46 H46A 108.4 . . ?
Cl1 C46 H46B 108.4 . . ?
Cl2 C46 Cl1 115.3(2) . . ?
Cl2 C46 H46A 108.4 . . ?
Cl2 C46 H46B 108.4 . . ?
H46A C46 H46B 107.5 . . ?
C18 N1 C24 121.29(15) . . ?
C18 N1 C25 119.83(15) . . ?
C24 N1 C25 118.82(15) . . ?
C2 C1 C6 130.04(19) . . ?
C2 C1 C47 120.8(2) . . ?
C47 C1 C6 109.14(16) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 118.9(2) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.55(19) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.8(2) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C31 119.49(19) . . ?
C47 C5 C4 117.39(19) . . ?
C47 C5 C31 122.84(16) . . ?
C7 C6 C1 131.5(2) . . ?
C11 C6 C1 108.64(17) . . ?
C11 C6 C7 119.9(2) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 119.1(2) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.9(2) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 120.9(3) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.3(2) . . ?
C11 C10 H10 120.8 . . ?
C6 C11 C12 111.25(17) . . ?
C10 C11 C6 120.95(19) . . ?
C10 C11 C12 127.80(18) . . ?
C11 C12 C47 100.79(14) . . ?
C13 C12 C11 109.46(14) . . ?
C13 C12 C47 112.79(14) . . ?
C19 C12 C11 111.37(14) . . ?
C19 C12 C13 111.65(14) . . ?
C19 C12 C47 110.31(14) . . ?
C14 C13 C12 119.07(15) . . ?
C14 C13 C18 118.74(16) . . ?
C18 C13 C12 122.17(15) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 122.07(17) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 118.92(18) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.34(18) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.00(18) . . ?
C18 C17 H17 119.5 . . ?
N1 C18 C13 121.36(16) . . ?
N1 C18 C17 119.72(16) . . ?
C13 C18 C17 118.91(17) . . ?
C20 C19 C12 118.85(16) . . ?
C20 C19 C24 118.50(17) . . ?
C24 C19 C12 122.63(16) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 C19 122.25(18) . . ?
C21 C20 H20 118.9 . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.89(19) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.48(19) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.60(19) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 N1 120.81(16) . . ?
C19 C24 C23 119.26(17) . . ?
C23 C24 N1 119.93(17) . . ?
C26 C25 N1 120.06(18) . . ?
C30 C25 N1 120.03(18) . . ?
C30 C25 C26 119.90(18) . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.6(2) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(2) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.5(2) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C29 119.9(2) . . ?
C25 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C5 122.78(17) . . ?
C45 C31 C5 117.84(19) . . ?
C45 C31 C32 119.38(19) . . ?
C31 C32 C33 122.78(18) . . ?
C31 C32 C40 119.09(18) . . ?
C40 C32 C33 118.13(18) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.49(19) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 119.2 . . ?
C33 C34 C35 121.6(2) . . ?
C35 C34 H34 119.2 . . ?
C39 C35 C34 118.36(19) . . ?
C48 C35 C34 122.8(2) . . ?
C48 C35 C39 118.9(2) . . ?
C37 C36 H36 119.5 . . ?
C37 C36 C48 121.0(3) . . ?
C48 C36 H36 119.5 . . ?
C36 C37 H37 119.4 . . ?
C36 C37 C38 121.2(2) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 C39 118.7(2) . . ?
C37 C38 C43 123.1(2) . . ?
C39 C38 C43 118.1(2) . . ?
C35 C39 C38 119.7(2) . . ?
C35 C39 C40 120.24(18) . . ?
C40 C39 C38 120.0(2) . . ?
C39 C40 C32 120.04(19) . . ?
C39 C40 C41 119.93(19) . . ?
C41 C40 C32 120.0(2) . . ?
C40 C41 C42 118.5(2) . . ?
C44 C41 C40 118.9(2) . . ?
C44 C41 C42 122.6(2) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 C41 121.6(2) . . ?
C43 C42 H42 119.2 . . ?
C38 C43 H43 119.1 . . ?
C42 C43 C38 121.8(2) . . ?
C42 C43 H43 119.1 . . ?
C41 C44 H44 119.6 . . ?
C45 C44 C41 120.8(2) . . ?
C45 C44 H44 119.6 . . ?
C31 C45 H45 119.1 . . ?
C44 C45 C31 121.7(2) . . ?
C44 C45 H45 119.1 . . ?
C1 C47 C12 110.17(16) . . ?
C5 C47 C1 120.53(17) . . ?
C5 C47 C12 129.07(16) . . ?
C35 C48 H48 119.7 . . ?
C36 C48 C35 120.5(3) . . ?
C36 C48 H48 119.7 . . ?
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
Cl1 C46 1.716(4) . ?
Cl2 C46 1.712(4) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
N1 C18 1.393(2) . ?
N1 C24 1.404(2) . ?
N1 C25 1.438(2) . ?
C1 C2 1.388(3) . ?
C1 C6 1.463(3) . ?
C1 C47 1.402(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.403(3) . ?
C5 C31 1.498(3) . ?
C5 C47 1.389(3) . ?
C6 C7 1.397(3) . ?
C6 C11 1.390(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.369(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.393(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(3) . ?
C11 C12 1.533(3) . ?
C12 C13 1.526(2) . ?
C12 C19 1.524(2) . ?
C12 C47 1.540(2) . ?
C13 C14 1.396(3) . ?
C13 C18 1.399(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.380(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.402(3) . ?
C19 C20 1.394(3) . ?
C19 C24 1.396(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.376(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.403(3) . ?
C25 C26 1.378(3) . ?
C25 C30 1.369(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.386(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.372(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.360(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.383(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.406(3) . ?
C31 C45 1.390(3) . ?
C32 C33 1.442(3) . ?
C32 C40 1.425(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.342(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.437(3) . ?
C35 C39 1.420(3) . ?
C35 C48 1.395(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.361(4) . ?
C36 C48 1.388(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.395(4) . ?
C38 C39 1.424(3) . ?
C38 C43 1.435(4) . ?
C39 C40 1.420(3) . ?
C40 C41 1.421(3) . ?
C41 C42 1.431(3) . ?
C41 C44 1.388(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.337(4) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.378(3) . ?
C45 H45 0.9300 . ?
C48 H48 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C25 C26 C27 178.9(2) . . . . ?
N1 C25 C30 C29 -179.8(2) . . . . ?
C1 C2 C3 C4 1.1(3) . . . . ?
C1 C6 C7 C8 -179.8(2) . . . . ?
C1 C6 C11 C10 -179.51(18) . . . . ?
C1 C6 C11 C12 1.2(2) . . . . ?
C2 C1 C6 C7 -3.6(4) . . . . ?
C2 C1 C6 C11 175.8(2) . . . . ?
C2 C1 C47 C5 -1.7(3) . . . . ?
C2 C1 C47 C12 -176.65(17) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C31 172.8(2) . . . . ?
C3 C4 C5 C47 -1.3(3) . . . . ?
C4 C5 C31 C32 102.4(2) . . . . ?
C4 C5 C31 C45 -77.4(2) . . . . ?
C4 C5 C47 C1 2.4(3) . . . . ?
C4 C5 C47 C12 176.20(18) . . . . ?
C5 C31 C32 C33 -2.8(3) . . . . ?
C5 C31 C32 C40 176.95(16) . . . . ?
C5 C31 C45 C44 -178.1(2) . . . . ?
C6 C1 C2 C3 -176.7(2) . . . . ?
C6 C1 C47 C5 175.56(17) . . . . ?
C6 C1 C47 C12 0.7(2) . . . . ?
C6 C7 C8 C9 -0.8(4) . . . . ?
C6 C11 C12 C13 118.29(16) . . . . ?
C6 C11 C12 C19 -117.76(17) . . . . ?
C6 C11 C12 C47 -0.76(19) . . . . ?
C7 C6 C11 C10 0.0(3) . . . . ?
C7 C6 C11 C12 -179.30(17) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C8 C9 C10 C11 0.8(4) . . . . ?
C9 C10 C11 C6 -0.8(3) . . . . ?
C9 C10 C11 C12 178.4(2) . . . . ?
C10 C11 C12 C13 -60.9(2) . . . . ?
C10 C11 C12 C19 63.0(2) . . . . ?
C10 C11 C12 C47 180.00(19) . . . . ?
C11 C6 C7 C8 0.8(3) . . . . ?
C11 C12 C13 C14 -56.2(2) . . . . ?
C11 C12 C13 C18 122.76(18) . . . . ?
C11 C12 C19 C20 57.9(2) . . . . ?
C11 C12 C19 C24 -123.70(18) . . . . ?
C11 C12 C47 C1 0.03(18) . . . . ?
C11 C12 C47 C5 -174.32(18) . . . . ?
C12 C13 C14 C15 -179.91(17) . . . . ?
C12 C13 C18 N1 1.0(3) . . . . ?
C12 C13 C18 C17 -179.69(17) . . . . ?
C12 C19 C20 C21 177.21(18) . . . . ?
C12 C19 C24 N1 3.2(3) . . . . ?
C12 C19 C24 C23 -176.55(17) . . . . ?
C13 C12 C19 C20 -179.41(16) . . . . ?
C13 C12 C19 C24 -1.0(2) . . . . ?
C13 C12 C47 C1 -116.58(17) . . . . ?
C13 C12 C47 C5 69.1(2) . . . . ?
C13 C14 C15 C16 -0.5(3) . . . . ?
C14 C13 C18 N1 179.87(17) . . . . ?
C14 C13 C18 C17 -0.8(3) . . . . ?
C14 C15 C16 C17 -0.4(3) . . . . ?
C15 C16 C17 C18 0.8(3) . . . . ?
C16 C17 C18 N1 179.22(19) . . . . ?
C16 C17 C18 C13 -0.1(3) . . . . ?
C18 N1 C24 C19 -3.3(3) . . . . ?
C18 N1 C24 C23 176.41(18) . . . . ?
C18 N1 C25 C26 91.8(2) . . . . ?
C18 N1 C25 C30 -88.5(2) . . . . ?
C18 C13 C14 C15 1.1(3) . . . . ?
C19 C12 C13 C14 -179.94(15) . . . . ?
C19 C12 C13 C18 -1.0(2) . . . . ?
C19 C12 C47 C1 117.82(16) . . . . ?
C19 C12 C47 C5 -56.5(2) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C20 C19 C24 N1 -178.43(18) . . . . ?
C20 C19 C24 C23 1.9(3) . . . . ?
C20 C21 C22 C23 0.9(4) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C22 C23 C24 N1 179.1(2) . . . . ?
C22 C23 C24 C19 -1.1(3) . . . . ?
C24 N1 C18 C13 1.2(3) . . . . ?
C24 N1 C18 C17 -178.11(18) . . . . ?
C24 N1 C25 C26 -85.4(2) . . . . ?
C24 N1 C25 C30 94.3(2) . . . . ?
C24 C19 C20 C21 -1.3(3) . . . . ?
C25 N1 C18 C13 -175.87(17) . . . . ?
C25 N1 C18 C17 4.8(3) . . . . ?
C25 N1 C24 C19 173.83(17) . . . . ?
C25 N1 C24 C23 -6.5(3) . . . . ?
C25 C26 C27 C28 0.8(4) . . . . ?
C26 C25 C30 C29 -0.1(4) . . . . ?
C26 C27 C28 C29 0.2(5) . . . . ?
C27 C28 C29 C30 -1.1(5) . . . . ?
C28 C29 C30 C25 1.1(4) . . . . ?
C30 C25 C26 C27 -0.8(4) . . . . ?
C31 C5 C47 C1 -171.59(17) . . . . ?
C31 C5 C47 C12 2.3(3) . . . . ?
C31 C32 C33 C34 177.01(18) . . . . ?
C31 C32 C40 C39 -176.35(16) . . . . ?
C31 C32 C40 C41 1.9(3) . . . . ?
C32 C31 C45 C44 2.1(3) . . . . ?
C32 C33 C34 C35 -0.1(3) . . . . ?
C32 C40 C41 C42 -178.33(19) . . . . ?
C32 C40 C41 C44 0.7(3) . . . . ?
C33 C32 C40 C39 3.4(3) . . . . ?
C33 C32 C40 C41 -178.41(17) . . . . ?
C33 C34 C35 C39 2.3(3) . . . . ?
C33 C34 C35 C48 -177.2(2) . . . . ?
C34 C35 C39 C38 179.93(18) . . . . ?
C34 C35 C39 C40 -1.5(3) . . . . ?
C34 C35 C48 C36 179.4(2) . . . . ?
C35 C39 C40 C32 -1.3(3) . . . . ?
C35 C39 C40 C41 -179.50(17) . . . . ?
C36 C37 C38 C39 0.0(4) . . . . ?
C36 C37 C38 C43 -179.3(3) . . . . ?
C37 C36 C48 C35 0.7(4) . . . . ?
C37 C38 C39 C35 0.6(3) . . . . ?
C37 C38 C39 C40 -177.9(2) . . . . ?
C37 C38 C43 C42 178.5(2) . . . . ?
C38 C39 C40 C32 177.25(17) . . . . ?
C38 C39 C40 C41 -1.0(3) . . . . ?
C39 C35 C48 C36 -0.1(4) . . . . ?
C39 C38 C43 C42 -0.8(4) . . . . ?
C39 C40 C41 C42 -0.1(3) . . . . ?
C39 C40 C41 C44 178.94(19) . . . . ?
C40 C32 C33 C34 -2.7(3) . . . . ?
C40 C41 C42 C43 0.7(4) . . . . ?
C40 C41 C44 C45 -1.9(3) . . . . ?
C41 C42 C43 C38 -0.2(4) . . . . ?
C41 C44 C45 C31 0.5(4) . . . . ?
C42 C41 C44 C45 177.1(2) . . . . ?
C43 C38 C39 C35 180.0(2) . . . . ?
C43 C38 C39 C40 1.4(3) . . . . ?
C44 C41 C42 C43 -178.3(2) . . . . ?
C45 C31 C32 C33 177.02(18) . . . . ?
C45 C31 C32 C40 -3.3(3) . . . . ?
C47 C1 C2 C3 0.0(3) . . . . ?
C47 C1 C6 C7 179.4(2) . . . . ?
C47 C1 C6 C11 -1.1(2) . . . . ?
C47 C5 C31 C32 -83.8(2) . . . . ?
C47 C5 C31 C45 96.4(2) . . . . ?
C47 C12 C13 C14 55.2(2) . . . . ?
C47 C12 C13 C18 -125.91(18) . . . . ?
C47 C12 C19 C20 -53.2(2) . . . . ?
C47 C12 C19 C24 125.24(18) . . . . ?
C48 C35 C39 C38 -0.6(3) . . . . ?
C48 C35 C39 C40 177.96(19) . . . . ?
C48 C36 C37 C38 -0.7(4) . . . . ?
