#------------------------------------------------------------------------------
#$Date: 2020-05-05 15:47:28 +0300 (Tue, 05 May 2020) $
#$Revision: 251577 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/61/7126183.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_7126183
loop_
_publ_author_name
'Zhang, Liang'
'Li, Meng'
'Gao, Qing-Yu'
'Chen, Chuan-Feng'
_publ_section_title
;
 An ultralong room-temperature phosphorescent material based on the
 combination of small singlet-triplet splitting energy and H-aggregation.
;
_journal_issue                   31
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4296
_journal_page_last               4299
_journal_paper_doi               10.1039/c9cc09636a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C H2 Cl2, C38 H23 N3 O2'
_chemical_formula_sum            'C39 H25 Cl2 N3 O2'
_chemical_formula_weight         638.52
_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     dual
_audit_creation_date             2018-12-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-29 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                91.7300(10)
_cell_angle_beta                 103.5750(10)
_cell_angle_gamma                110.2320(10)
_cell_formula_units_Z            2
_cell_length_a                   9.44150(10)
_cell_length_b                   11.5767(2)
_cell_length_c                   15.2148(2)
_cell_measurement_reflns_used    23442
_cell_measurement_temperature    170.00(11)
_cell_measurement_theta_max      75.3140
_cell_measurement_theta_min      4.0720
_cell_volume                     1505.45(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00   4.00   0.50    0.30    --  -47.20 107.00  15.00  178
  2  ω      2.00  85.00   0.50    0.30    --   47.20-107.00 -81.00  166
  3  ω   -168.00 -80.00   0.50    0.80    --  -99.00-107.00 -81.00  176
  4  ω   -111.00 -26.00   0.50    0.80    --  -99.00 107.00  15.00  170
  5  ω     87.00 169.00   0.50    0.80    --  103.25 107.00  15.00  164
  6  ω     31.00 111.00   0.50    0.80    --  103.25-107.00 -81.00  160
  7  ω    -62.00  25.00   0.50    0.30    --  -47.20  57.00 120.00  174
  8  ω   -120.00 -71.00   0.50    0.30    --  -47.20-125.00   0.00   98
  9  ω   -120.00 -71.00   0.50    0.30    --  -47.20-125.00  60.00   98
 10  ω    -24.00  62.00   0.50    0.30    --   47.20 -57.00 -90.00  172
 11  ω     25.00 120.00   0.50    0.30    --   47.20  77.00  30.00  190
 12  ω   -168.00 -81.00   0.50    0.80    --  -99.00 -94.00-150.00  174
 13  ω   -115.00 -26.00   0.50    0.80    --  -99.00  61.00  90.00  178
 14  ω   -168.00 -82.00   0.50    0.80    --  -99.00 -61.00 -30.00  172
 15  ω   -168.00 -86.00   0.50    0.80    --  -99.00 -45.00 -60.00  164
 16  ω     31.00 117.00   0.50    0.80    --  103.25-125.00 -90.00  172
 17  ω     31.00 126.00   0.50    0.80    --  103.25 -77.00 -90.00  190
 18  ω     31.00 109.00   0.50    0.80    --  103.25 -94.00  30.00  156
 19  ω     91.00 169.00   0.50    0.80    --  103.25  45.00-180.00  156
 20  ω     31.00 109.00   0.50    0.80    --  103.25 -94.00 120.00  156
 21  ω     32.00 116.00   0.50    0.80    --  103.25 -45.00  60.00  168
 22  ω     77.00 169.00   0.50    0.80    --  103.25 125.00 -30.00  184
 23  ω     28.00 117.00   0.50    0.80    --  103.25 -15.00 -30.00  178
 24  ω     31.00 120.00   0.50    0.80    --  103.25 -61.00  90.00  178
 25  ω     25.00 120.00   0.50    0.30    --   47.20  77.00 -90.00  190
 26  ω     25.00 120.00   0.50    0.30    --   47.20  77.00-180.00  190
 27  ω     32.00 120.00   0.50    0.30    --   47.20  57.00   0.00  176
 28  ω     32.00 120.00   0.50    0.30    --   47.20  57.00 120.00  176
 29  ω     25.00 120.00   0.50    0.30    --   47.20  77.00-120.00  190
 30  ω     25.00 120.00   0.50    0.30    --   47.20  77.00   0.00  190
 31  ω     32.00 120.00   0.50    0.30    --   47.20  57.00 150.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0747933000
_diffrn_orient_matrix_UB_12      -0.0474755000
_diffrn_orient_matrix_UB_13      0.0854994000
_diffrn_orient_matrix_UB_21      -0.0447919000
_diffrn_orient_matrix_UB_22      -0.1267484000
_diffrn_orient_matrix_UB_23      -0.0554997000
_diffrn_orient_matrix_UB_31      0.1576652000
_diffrn_orient_matrix_UB_32      0.0458192000
_diffrn_orient_matrix_UB_33      -0.0249796000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25723
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.374
_diffrn_reflns_theta_min         4.101
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.276
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.423
_exptl_crystal_size_mid          0.321
_exptl_crystal_size_min          0.311
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0425
_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)+(0.0560P)²+0.8134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1120
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5857
_reflns_number_total             6008
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc09636a2.cif
_cod_data_source_block           tx198
_cod_depositor_comments
'Adding full bibliography for 7126183--7126184.cif.'
_cod_database_code               7126183
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         CHNO
_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.
;
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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:
 C39(H39A,H39B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C14(H14), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25), C28(H28),
  C29(H29), C30(H30), C31(H31), C34(H34), C35(H35), C36(H36), C37(H37)
;
_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 3.589
_oxdiff_exptl_absorpt_empirical_full_min 0.535
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 0.81387(6) 1.00845(5) 0.91164(3) 0.05338(15) Uani 1 1 d . . . . .
Cl2 Cl 0.61559(6) 0.80914(5) 0.99006(4) 0.05732(15) Uani 1 1 d . . . . .
C39 C 0.7071(3) 0.8477(2) 0.90033(13) 0.0549(5) Uani 1 1 d . . . . .
H39A H 0.776938 0.802850 0.900720 0.066 Uiso 1 1 calc R . . . .
H39B H 0.628203 0.822861 0.842464 0.066 Uiso 1 1 calc R . . . .
O1 O 0.44221(13) 0.76712(10) 0.70355(7) 0.0292(2) Uani 1 1 d . . . . .
O2 O 0.05669(13) 0.82482(10) 0.48350(7) 0.0306(2) Uani 1 1 d . . . . .
N1 N 0.24666(14) 0.76904(11) 0.57899(8) 0.0225(2) Uani 1 1 d . . . . .
N2 N 0.15133(14) 0.33350(11) 0.36074(8) 0.0237(2) Uani 1 1 d . . . . .
N3 N 0.20506(14) 0.56972(11) 0.28609(8) 0.0232(2) Uani 1 1 d . . . . .
C1 C 0.36070(17) 0.81863(13) 0.66277(9) 0.0233(3) Uani 1 1 d . . . . .
C2 C 0.35444(18) 0.94222(13) 0.68599(10) 0.0264(3) Uani 1 1 d . . . . .
C3 C 0.4478(2) 1.03433(15) 0.75684(12) 0.0362(4) Uani 1 1 d . . . . .
H3 H 0.528568 1.024315 0.800526 0.043 Uiso 1 1 calc R . . . .
C4 C 0.4155(2) 1.14294(16) 0.75995(13) 0.0432(4) Uani 1 1 d . . . . .
H4 H 0.476923 1.207289 0.806226 0.052 Uiso 1 1 calc R . . . .
C5 C 0.2936(2) 1.15692(15) 0.69545(13) 0.0404(4) Uani 1 1 d . . . . .
H5 H 0.274549 1.230219 0.699739 0.049 Uiso 1 1 calc R . . . .
C6 C 0.1994(2) 1.06406(14) 0.62456(12) 0.0334(3) Uani 1 1 d . . . . .
H6 H 0.117142 1.073107 0.581501 0.040 Uiso 1 1 calc R . . . .
C7 C 0.23393(18) 0.95724(13) 0.62113(10) 0.0260(3) Uani 1 1 d . . . . .
C8 C 0.16268(17) 0.84736(13) 0.55143(10) 0.0237(3) Uani 1 1 d . . . . .
C9 C 0.22560(16) 0.65864(12) 0.52517(9) 0.0212(3) Uani 1 1 d . . . . .
C10 C 0.21185(16) 0.54904(13) 0.56305(9) 0.0227(3) Uani 1 1 d . . . . .
H10 H 0.216909 0.546380 0.624709 0.027 Uiso 1 1 calc R . . . .
C11 C 0.19048(16) 0.44348(12) 0.50805(9) 0.0229(3) Uani 1 1 d . . . . .
H11 H 0.180922 0.369967 0.533448 0.027 Uiso 1 1 calc R . . . .
C12 C 0.18300(16) 0.44513(12) 0.41537(9) 0.0216(3) Uani 1 1 d . . . . .
C13 C 0.20366(16) 0.55810(13) 0.37843(9) 0.0215(3) Uani 1 1 d . . . . .
C14 C 0.22294(16) 0.66332(12) 0.43377(9) 0.0223(3) Uani 1 1 d . . . . .
H14 H 0.234149 0.737578 0.409213 0.027 Uiso 1 1 calc R . . . .
C15 C 0.22202(17) 0.24597(13) 0.38367(10) 0.0244(3) Uani 1 1 d . . . . .
C16 C 0.34511(18) 0.25263(14) 0.45726(11) 0.0285(3) Uani 1 1 d . . . . .
H16 H 0.396279 0.323118 0.499672 0.034 Uiso 1 1 calc R . . . .
C17 C 0.38849(19) 0.14939(15) 0.46476(12) 0.0328(3) Uani 1 1 d . . . . .
H17 H 0.469078 0.150377 0.513924 0.039 Uiso 1 1 calc R . . . .
C18 C 0.3141(2) 0.04441(15) 0.40035(13) 0.0355(4) Uani 1 1 d . . . . .
H18 H 0.345647 -0.023240 0.407448 0.043 Uiso 1 1 calc R . . . .
C19 C 0.1946(2) 0.03946(14) 0.32632(12) 0.0335(4) Uani 1 1 d . . . . .
H19 H 0.146103 -0.030487 0.283282 0.040 Uiso 1 1 calc R . . . .
C20 C 0.14743(18) 0.14139(13) 0.31708(10) 0.0269(3) Uani 1 1 d . . . . .
C21 C 0.02641(18) 0.16564(13) 0.25156(10) 0.0270(3) Uani 1 1 d . . . . .
C22 C -0.0871(2) 0.09695(15) 0.17309(11) 0.0342(4) Uani 1 1 d . . . . .
H22 H -0.090296 0.019657 0.151910 0.041 Uiso 1 1 calc R . . . .
C23 C -0.1941(2) 0.14531(16) 0.12761(11) 0.0376(4) Uani 1 1 d . . . . .
H23 H -0.268787 0.100671 0.074885 0.045 Uiso 1 1 calc R . . . .
C24 C -0.19204(19) 0.26031(16) 0.15956(11) 0.0328(3) Uani 1 1 d . . . . .
H24 H -0.266675 0.290343 0.128380 0.039 Uiso 1 1 calc R . . . .
C25 C -0.08071(17) 0.33066(14) 0.23697(10) 0.0272(3) Uani 1 1 d . . . . .
H25 H -0.080068 0.406932 0.258504 0.033 Uiso 1 1 calc R . . . .
C26 C 0.02967(17) 0.28340(13) 0.28120(9) 0.0240(3) Uani 1 1 d . . . . .
C27 C 0.30108(16) 0.53769(12) 0.24062(9) 0.0224(3) Uani 1 1 d . . . . .
C28 C 0.41973(18) 0.49233(14) 0.27350(10) 0.0273(3) Uani 1 1 d . . . . .
H28 H 0.441878 0.474128 0.333154 0.033 Uiso 1 1 calc R . . . .
C29 C 0.50353(19) 0.47538(15) 0.21380(11) 0.0326(3) Uani 1 1 d . . . . .
H29 H 0.583424 0.445256 0.234028 0.039 Uiso 1 1 calc R . . . .
C30 C 0.4709(2) 0.50249(16) 0.12378(11) 0.0348(4) Uani 1 1 d . . . . .
H30 H 0.529965 0.491086 0.085559 0.042 Uiso 1 1 calc R . . . .
C31 C 0.35203(19) 0.54591(15) 0.09140(10) 0.0310(3) Uani 1 1 d . . . . .
H31 H 0.329415 0.562633 0.031371 0.037 Uiso 1 1 calc R . . . .
C32 C 0.26602(17) 0.56440(13) 0.15013(9) 0.0243(3) Uani 1 1 d . . . . .
C33 C 0.14332(18) 0.61431(13) 0.14018(10) 0.0263(3) Uani 1 1 d . . . . .
C34 C 0.0585(2) 0.65255(16) 0.06660(11) 0.0352(4) Uani 1 1 d . . . . .
H34 H 0.078649 0.649971 0.009763 0.042 Uiso 1 1 calc R . . . .
C35 C -0.0561(2) 0.69429(18) 0.07999(12) 0.0416(4) Uani 1 1 d . . . . .
H35 H -0.114043 0.719431 0.031326 0.050 Uiso 1 1 calc R . . . .
C36 C -0.0868(2) 0.69955(17) 0.16505(12) 0.0375(4) Uani 1 1 d . . . . .
H36 H -0.164266 0.728725 0.172043 0.045 Uiso 1 1 calc R . . . .
C37 C -0.00412(19) 0.66209(15) 0.23953(11) 0.0303(3) Uani 1 1 d . . . . .
H37 H -0.024443 0.665689 0.296268 0.036 Uiso 1 1 calc R . . . .
C38 C 0.11061(17) 0.61887(13) 0.22568(9) 0.0241(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 C39 Cl2 111.00(11) . . ?
C1 N1 C9 124.72(11) . . ?
C8 N1 C1 111.55(11) . . ?
C8 N1 C9 123.59(12) . . ?
C15 N2 C12 125.57(12) . . ?
C26 N2 C12 125.62(12) . . ?
C26 N2 C15 108.26(11) . . ?
C27 N3 C13 126.64(12) . . ?
C27 N3 C38 108.60(11) . . ?
C38 N3 C13 124.74(12) . . ?
O1 C1 N1 124.84(13) . . ?
O1 C1 C2 129.88(14) . . ?
N1 C1 C2 105.28(12) . . ?
C3 C2 C1 130.09(15) . . ?
C3 C2 C7 121.36(14) . . ?
C7 C2 C1 108.54(13) . . ?
C2 C3 C4 117.07(17) . . ?
C5 C4 C3 121.32(16) . . ?
C4 C5 C6 121.57(15) . . ?
C7 C6 C5 116.73(17) . . ?
C2 C7 C6 121.93(15) . . ?
C2 C7 C8 108.77(12) . . ?
C6 C7 C8 129.22(15) . . ?
O2 C8 N1 124.61(13) . . ?
O2 C8 C7 129.71(13) . . ?
N1 C8 C7 105.68(12) . . ?
C10 C9 N1 121.20(12) . . ?
C10 C9 C14 120.21(12) . . ?
C14 C9 N1 118.56(12) . . ?
C11 C10 C9 119.31(12) . . ?
C10 C11 C12 121.46(12) . . ?
C11 C12 N2 119.47(12) . . ?
C11 C12 C13 118.74(12) . . ?
C13 C12 N2 121.78(12) . . ?
C12 C13 N3 122.63(12) . . ?
C14 C13 N3 117.93(12) . . ?
C14 C13 C12 119.44(12) . . ?
C9 C14 C13 120.75(12) . . ?
N2 C15 C20 108.66(13) . . ?
C16 C15 N2 129.44(13) . . ?
C16 C15 C20 121.90(13) . . ?
C15 C16 C17 117.16(15) . . ?
C16 C17 C18 121.62(16) . . ?
C19 C18 C17 120.97(14) . . ?
C18 C19 C20 118.85(15) . . ?
C15 C20 C21 107.16(13) . . ?
C19 C20 C15 119.46(15) . . ?
C19 C20 C21 133.33(14) . . ?
C22 C21 C20 133.76(14) . . ?
C22 C21 C26 119.08(15) . . ?
C26 C21 C20 107.11(13) . . ?
C23 C22 C21 119.16(15) . . ?
C22 C23 C24 120.92(15) . . ?
C25 C24 C23 121.22(16) . . ?
C24 C25 C26 117.76(14) . . ?
N2 C26 C21 108.77(13) . . ?
C25 C26 N2 129.34(13) . . ?
C25 C26 C21 121.79(14) . . ?
N3 C27 C32 108.64(12) . . ?
C28 C27 N3 129.70(13) . . ?
C28 C27 C32 121.59(13) . . ?
C29 C28 C27 117.40(14) . . ?
C28 C29 C30 121.70(15) . . ?
C31 C30 C29 120.56(15) . . ?
C30 C31 C32 119.01(14) . . ?
C27 C32 C33 107.16(12) . . ?
C31 C32 C27 119.73(14) . . ?
C31 C32 C33 133.03(13) . . ?
C34 C33 C32 133.24(14) . . ?
C34 C33 C38 119.76(14) . . ?
C38 C33 C32 106.99(12) . . ?
C35 C34 C33 118.55(15) . . ?
C34 C35 C36 121.33(15) . . ?
C37 C36 C35 121.35(15) . . ?
C36 C37 C38 117.24(14) . . ?
N3 C38 C33 108.56(12) . . ?
C37 C38 N3 129.61(13) . . ?
C37 C38 C33 121.77(13) . . ?
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 C39 1.763(2) . ?
Cl2 C39 1.770(2) . ?
O1 C1 1.2034(18) . ?
O2 C8 1.2064(18) . ?
N1 C1 1.4134(18) . ?
N1 C8 1.4109(17) . ?
N1 C9 1.4242(17) . ?
N2 C12 1.4147(17) . ?
N2 C15 1.4049(18) . ?
N2 C26 1.4016(18) . ?
N3 C13 1.4181(17) . ?
N3 C27 1.3963(18) . ?
N3 C38 1.4006(18) . ?
C1 C2 1.4877(19) . ?
C2 C3 1.382(2) . ?
C2 C7 1.385(2) . ?
C3 C4 1.394(2) . ?
C4 C5 1.386(3) . ?
C5 C6 1.389(3) . ?
C6 C7 1.386(2) . ?
C7 C8 1.479(2) . ?
C9 C10 1.3872(19) . ?
C9 C14 1.3879(19) . ?
C10 C11 1.3867(19) . ?
C11 C12 1.3962(19) . ?
C12 C13 1.4084(19) . ?
C13 C14 1.3924(19) . ?
C15 C16 1.390(2) . ?
C15 C20 1.411(2) . ?
C16 C17 1.391(2) . ?
C17 C18 1.395(2) . ?
C18 C19 1.379(3) . ?
C19 C20 1.398(2) . ?
C20 C21 1.443(2) . ?
C21 C22 1.400(2) . ?
C21 C26 1.411(2) . ?
C22 C23 1.378(3) . ?
C23 C24 1.396(2) . ?
C24 C25 1.387(2) . ?
C25 C26 1.388(2) . ?
C27 C28 1.393(2) . ?
C27 C32 1.4083(19) . ?
C28 C29 1.387(2) . ?
C29 C30 1.401(2) . ?
C30 C31 1.379(2) . ?
C31 C32 1.398(2) . ?
C32 C33 1.444(2) . ?
C33 C34 1.395(2) . ?
C33 C38 1.409(2) . ?
C34 C35 1.380(2) . ?
C35 C36 1.395(2) . ?
C36 C37 1.390(2) . ?
C37 C38 1.394(2) . ?
