#------------------------------------------------------------------------------
#$Date: 2020-11-04 03:22:17 +0200 (Wed, 04 Nov 2020) $
#$Revision: 258707 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/52/4135278.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_4135278
loop_
_publ_author_name
'Yang, Sheng-Yi'
'Wang, Ya-Kun'
'Peng, Chen-Chen'
'Wu, Zheng-Guang'
'Yuan, Shuai'
'Yu, You-Jun'
'Li, Hao'
'Wang, Tong-Tong'
'Li, Hong-Cheng'
'Zheng, You-Xuan'
'Jiang, Zuo-Quan'
'Liao, Liang-Sheng'
_publ_section_title
;
 Circularly Polarized Thermally Activated Delayed Fluorescence Emitters in
 Through-Space Charge Transfer on Asymmetric Spiro Skeletons.
;
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17756
_journal_page_last               17765
_journal_paper_doi               10.1021/jacs.0c08980
_journal_volume                  142
_journal_year                    2020
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C H2 Cl2, C52 H32 N4 S'
_chemical_formula_sum            'C53 H34 Cl2 N4 S'
_chemical_formula_weight         829.80
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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             2020-07-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                109.438(3)
_cell_angle_beta                 107.172(3)
_cell_angle_gamma                93.623(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7744(11)
_cell_length_b                   13.9056(15)
_cell_length_c                   15.4119(15)
_cell_measurement_reflns_used    3723
_cell_measurement_temperature    170
_cell_measurement_theta_max      24.576
_cell_measurement_theta_min      2.324
_cell_volume                     2046.7(4)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.1025
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22806
_diffrn_reflns_point_group_measured_fraction_full 0.831
_diffrn_reflns_point_group_measured_fraction_max 0.803
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.465
_diffrn_reflns_theta_min         2.011
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1371 before and 0.0578 after correction. The Ratio of minimum to maximum transmission is 0.8913. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details
;
 Flack x determined using 2125 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.12(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1156
_refine_ls_number_reflns         13616
_refine_ls_number_restraints     2591
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.1690
_refine_ls_R_factor_gt           0.0927
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1602P)²+1.3601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2361
_refine_ls_wR_factor_ref         0.3014
_reflns_Friedel_coverage         0.628
_reflns_Friedel_fraction_full    0.665
_reflns_Friedel_fraction_max     0.620
_reflns_number_gt                7288
_reflns_number_total             13616
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c08980_si_005.cif
_cod_data_source_block           715dfst1_0m
_cod_depositor_comments
'Adding full bibliography for 4135274--4135279.cif.'
_cod_database_code               4135278
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.987
_shelx_estimated_absorpt_t_min   0.970
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: S1(0.6) S3(0.4) H40(0.4) H44(0.6) C49(0.6) C50(0.6) H50(0.6)
 C51(0.6) H51(0.6) C52(0.6) H52(0.6) C53(0.6) H53(0.6) C114(0.4) H114(0.4)
 C110(0.4) C111(0.4) H111(0.4) C112(0.4) H112(0.4) C113(0.4) H113(0.4) C54(0.6)
 H54(0.6) C55(0.6) H55(0.6) C56(0.6) H56(0.6) C57(0.6) H57(0.6) C58(0.6)
 H58(0.6) C119(0.4) H119(0.4) C115(0.4) H115(0.4) C116(0.4) H116(0.4) C117(0.4)
 H117(0.4) C118(0.4) H118(0.4)
6.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C107(H10A,H10B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C20(H20), C21(H21), C24(H24), C25(H25),
  C26(H26), C30(H30), C31(H31), C32(H32), C33(H33), C37(H37), C38(H38),
 C39(H39), C40(H40), C44(H44), C45(H45), C46(H46), C47(H47), C50(H50), C51(H51),
  C52(H52), C53(H53), C114(H114), C111(H111), C112(H112), C113(H113), C54(H54),
 C55(H55), C56(H56), C57(H57), C58(H58), C63(H63), C64(H64), C65(H65), C66(H66),
  C67(H67), C70(H70), C71(H71), C73(H73), C74(H74), C78(H78), C79(H79),
 C80(H80), C83(H83), C84(H84), C85(H85), C86(H86), C89(H89), C91(H91), C92(H92),
  C93(H93), C98(H98), C99(H99), C100(H100), C102(H102), C103(H103), C104(H104),
 C105(H105), C119(H119), C115(H115), C116(H116), C117(H117), C118(H118)
6.c Fitted hexagon refined as free rotating group:
 C114(C48,C110,C111,C112,C113), C119(C59,C115,C116,C117,C118)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'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 0.8737(11) 0.7016(12) 0.2947(7) 0.269(7) Uani 1 1 d . U . . .
Cl2 Cl 0.7109(6) 0.6344(4) 0.3862(4) 0.1163(17) Uani 1 1 d . U . . .
S1 S 1.0109(5) 0.8286(4) 0.5603(4) 0.0556(12) Uani 0.6 1 d . U P A 1
S3 S 0.8111(12) 0.5217(8) 0.5533(9) 0.082(3) Uani 0.4 1 d . U P A 2
N1 N 0.3892(10) 0.6601(7) 0.1693(7) 0.045(2) Uani 1 1 d . U . . .
N2 N 0.2515(9) 0.5150(7) 0.0320(7) 0.045(2) Uani 1 1 d . U . . .
N3 N 0.2186(9) 0.5549(7) 0.1853(7) 0.044(2) Uani 1 1 d . U . . .
N4 N 0.8277(10) 0.7552(8) 0.6410(8) 0.052(2) Uani 1 1 d . U . . .
C1 C 0.0815(11) 0.4062(8) 0.0512(8) 0.040(2) Uani 1 1 d . U . . .
C2 C 0.0164(12) 0.3795(10) 0.1077(9) 0.052(3) Uani 1 1 d . U . . .
H2 H 0.041124 0.420303 0.175309 0.063 Uiso 1 1 calc R . . . .
C3 C -0.0810(16) 0.2965(11) 0.0678(10) 0.068(4) Uani 1 1 d . U . . .
H3 H -0.123643 0.279940 0.108183 0.082 Uiso 1 1 calc R . . . .
C4 C -0.1209(15) 0.2352(11) -0.0291(10) 0.066(3) Uani 1 1 d . U . . .
H4 H -0.188799 0.175983 -0.055759 0.079 Uiso 1 1 calc R . . . .
C5 C -0.0593(14) 0.2617(11) -0.0878(10) 0.065(3) Uani 1 1 d . U . . .
H5 H -0.087222 0.221640 -0.155716 0.078 Uiso 1 1 calc R . . . .
C6 C 0.0411(13) 0.3453(10) -0.0480(8) 0.054(3) Uani 1 1 d . U . . .
H6 H 0.083676 0.361951 -0.088427 0.065 Uiso 1 1 calc R . . . .
C7 C 0.1882(12) 0.4976(9) 0.0921(8) 0.044(2) Uani 1 1 d . U . . .
C8 C 0.3500(11) 0.5939(8) 0.0750(8) 0.041(2) Uani 1 1 d . U . . .
C9 C 0.4240(12) 0.6154(9) 0.0131(8) 0.045(2) Uani 1 1 d . U . . .
C10 C 0.5268(13) 0.6969(10) 0.0518(9) 0.055(3) Uani 1 1 d . U . . .
H10 H 0.549021 0.741338 0.118196 0.066 Uiso 1 1 calc R . . . .
C11 C 0.6004(15) 0.7167(11) -0.0035(10) 0.064(3) Uani 1 1 d . U . . .
H11 H 0.671367 0.773873 0.024811 0.077 Uiso 1 1 calc R . . . .
C12 C 0.5680(14) 0.6515(10) -0.1001(9) 0.060(3) Uani 1 1 d . U . . .
H12 H 0.615816 0.662783 -0.139750 0.073 Uiso 1 1 calc R . . . .
C13 C 0.4649(14) 0.5702(11) -0.1368(9) 0.060(3) Uani 1 1 d . U . . .
H13 H 0.442369 0.524875 -0.202914 0.072 Uiso 1 1 calc R . . . .
C14 C 0.3923(13) 0.5511(9) -0.0821(9) 0.050(3) Uani 1 1 d . U . . .
H14 H 0.321242 0.493939 -0.110362 0.060 Uiso 1 1 calc R . . . .
C15 C 0.3210(12) 0.6372(9) 0.2192(8) 0.044(2) Uani 1 1 d . U . . .
C16 C 0.3505(11) 0.7071(8) 0.3240(8) 0.041(2) Uani 1 1 d . U . . .
C17 C 0.2759(12) 0.6864(9) 0.3788(8) 0.045(3) Uani 1 1 d . U . . .
H17 H 0.206898 0.627783 0.350450 0.054 Uiso 1 1 calc R . . . .
C18 C 0.3040(12) 0.7520(8) 0.4736(8) 0.045(3) Uani 1 1 d . U . . .
H18 H 0.251722 0.738229 0.509530 0.055 Uiso 1 1 calc R . . . .
C19 C 0.4029(12) 0.8355(9) 0.5185(8) 0.041(2) Uani 1 1 d . U . . .
C20 C 0.4802(11) 0.8538(9) 0.4655(8) 0.042(2) Uani 1 1 d . U . . .
H20 H 0.552067 0.910522 0.496477 0.050 Uiso 1 1 calc R . . . .
C21 C 0.4558(12) 0.7934(9) 0.3715(8) 0.044(3) Uani 1 1 d . U . . .
H21 H 0.509226 0.808435 0.336874 0.053 Uiso 1 1 calc R . . . .
C22 C 0.736(3) 0.690(3) 0.316(2) 0.211(13) Uani 1 1 d . U . . .
H22A H 0.666413 0.654529 0.251292 0.253 Uiso 1 1 calc R . . . .
H22B H 0.718207 0.761647 0.341244 0.253 Uiso 1 1 calc R . . . .
C23 C 0.4204(12) 0.9059(8) 0.6206(8) 0.041(2) Uani 1 1 d . U . . .
C24 C 0.3186(13) 0.9612(10) 0.6330(9) 0.057(3) Uani 1 1 d . U . . .
H24 H 0.250545 0.959103 0.576417 0.069 Uiso 1 1 calc R . . . .
C25 C 0.3123(13) 1.0203(10) 0.7263(9) 0.057(3) Uani 1 1 d . U . . .
H25 H 0.241446 1.056754 0.730927 0.068 Uiso 1 1 calc R . . . .
C26 C 0.4087(13) 1.0246(10) 0.8095(9) 0.054(3) Uani 1 1 d . U . . .
H26 H 0.404959 1.061781 0.872455 0.065 Uiso 1 1 calc R . . . .
C27 C 0.5140(12) 0.9713(9) 0.7979(8) 0.047(3) Uani 1 1 d . U . . .
C28 C 0.5203(11) 0.9142(8) 0.7056(8) 0.039(2) Uani 1 1 d . U . . .
C29 C 0.6300(12) 0.9626(9) 0.8741(8) 0.046(2) Uani 1 1 d . U . . .
C30 C 0.6626(14) 1.0018(10) 0.9751(9) 0.059(3) Uani 1 1 d . U . . .
H30 H 0.610284 1.044039 1.005919 0.071 Uiso 1 1 calc R . . . .
C31 C 0.7739(14) 0.9770(11) 1.0287(9) 0.063(3) Uani 1 1 d . U . . .
H31 H 0.798099 1.002660 1.097903 0.076 Uiso 1 1 calc R . . . .
C32 C 0.8508(13) 0.9164(11) 0.9856(9) 0.057(3) Uani 1 1 d . U . . .
H32 H 0.928269 0.901862 1.024443 0.069 Uiso 1 1 calc R . . . .
C33 C 0.8144(12) 0.8767(10) 0.8848(9) 0.048(3) Uani 1 1 d . U . . .
H33 H 0.864810 0.832048 0.854074 0.058 Uiso 1 1 calc R . . . .
C34 C 0.7064(11) 0.9014(8) 0.8292(8) 0.041(2) Uani 1 1 d . U . . .
C35 C 0.6453(12) 0.8668(9) 0.7176(8) 0.041(2) Uani 1 1 d . U . . .
C36 C 0.7365(11) 0.9134(8) 0.6788(8) 0.039(2) Uani 1 1 d . U . . .
C37 C 0.7406(14) 1.0156(10) 0.6835(9) 0.053(3) Uani 1 1 d . U . . .
H37 H 0.683676 1.055974 0.710460 0.064 Uiso 1 1 calc R . . . .
C38 C 0.8261(15) 1.0592(11) 0.6494(10) 0.063(3) Uani 1 1 d . U . . .
H38 H 0.824823 1.128094 0.651132 0.076 Uiso 1 1 calc R . . . .
C39 C 0.9147(15) 1.0027(11) 0.6124(9) 0.060(3) Uani 1 1 d . U . . .
H39 H 0.975524 1.033310 0.591140 0.072 Uiso 1 1 calc R . . . .
C40 C 0.9114(12) 0.9027(10) 0.6077(9) 0.052(3) Uani 1 1 d . U . . .
H40 H 0.969332 0.863232 0.581108 0.062 Uiso 0.4 1 calc R . P A 2
C41 C 0.8248(12) 0.8567(9) 0.6410(9) 0.047(2) Uani 1 1 d . U . . .
C42 C 0.6192(11) 0.7489(8) 0.6708(8) 0.038(2) Uani 1 1 d . U . . .
C43 C 0.7125(13) 0.6961(9) 0.6372(9) 0.050(3) Uani 1 1 d . U . . .
C44 C 0.6929(13) 0.5888(10) 0.6028(9) 0.053(3) Uani 1 1 d . U . . .
H44 H 0.754848 0.553903 0.577446 0.064 Uiso 0.6 1 calc R . P A 1
C45 C 0.5878(13) 0.5334(9) 0.6048(9) 0.051(3) Uani 1 1 d . U . . .
H45 H 0.579585 0.460219 0.585625 0.061 Uiso 1 1 calc R . . . .
C46 C 0.4892(13) 0.5833(9) 0.6353(9) 0.051(3) Uani 1 1 d . U . . .
H46 H 0.412072 0.543909 0.632969 0.061 Uiso 1 1 calc R . . . .
C47 C 0.5070(12) 0.6906(8) 0.6687(8) 0.042(2) Uani 1 1 d . U . . .
H47 H 0.442126 0.725001 0.690473 0.051 Uiso 1 1 calc R . . . .
C49 C 1.050(2) 0.7626(17) 0.6433(14) 0.058(4) Uani 0.6 1 d . U P A 1
C50 C 1.178(2) 0.747(2) 0.683(2) 0.074(5) Uani 0.6 1 d . U P A 1
H50 H 1.247122 0.775646 0.667619 0.089 Uiso 0.6 1 calc R . P A 1
C51 C 1.207(3) 0.695(3) 0.743(2) 0.077(6) Uani 0.6 1 d . U P A 1
H51 H 1.296474 0.691683 0.773365 0.092 Uiso 0.6 1 calc R . P A 1
C52 C 1.107(2) 0.6461(19) 0.7599(17) 0.071(5) Uani 0.6 1 d . U P A 1
H52 H 1.124200 0.596752 0.790262 0.086 Uiso 0.6 1 calc R . P A 1
C53 C 0.982(2) 0.6686(19) 0.7329(16) 0.070(5) Uani 0.6 1 d . U P A 1
H53 H 0.916728 0.648671 0.756918 0.084 Uiso 0.6 1 calc R . P A 1
C114 C 1.0721(15) 0.7918(10) 0.7234(13) 0.065(7) Uani 0.4 1 d . U P A 2
H114 H 1.072466 0.864309 0.745955 0.079 Uiso 0.4 1 calc R . P A 2
C48 C 0.9540(11) 0.7227(10) 0.6676(9) 0.060(3) Uani 1 1 d G U . . .
C110 C 0.9534(16) 0.6166(10) 0.6346(13) 0.065(6) Uani 0.4 1 d G U P A 2
C111 C 1.071(2) 0.5797(12) 0.6575(18) 0.065(6) Uani 0.4 1 d G U P A 2
H111 H 1.070584 0.507172 0.635004 0.078 Uiso 0.4 1 calc R . P A 2
C112 C 1.1891(16) 0.6488(18) 0.7134(17) 0.059(7) Uani 0.4 1 d G U P A 2
H112 H 1.269435 0.623515 0.728996 0.071 Uiso 0.4 1 calc R . P A 2
C113 C 1.1896(12) 0.7549(17) 0.7463(16) 0.052(6) Uani 0.4 1 d G U P A 2
H113 H 1.270378 0.802084 0.784472 0.062 Uiso 0.4 1 calc R . P A 2
Cl3 Cl 0.0952(10) 0.2755(9) 0.7024(9) 0.247(6) Uani 1 1 d . U . . .
Cl4 Cl 0.2496(10) 0.3406(6) 0.6121(5) 0.195(4) Uani 1 1 d . U . . .
C107 C 0.240(2) 0.2724(17) 0.6804(19) 0.125(7) Uani 1 1 d . U . . .
H10A H 0.314559 0.301292 0.743058 0.150 Uiso 1 1 calc R . . . .
H10B H 0.247066 0.199739 0.646482 0.150 Uiso 1 1 calc R . . . .
S2 S 0.1774(4) 0.4662(3) 0.4399(3) 0.0578(9) Uani 1 1 d . U . . .
N5 N 0.7661(10) 0.4359(8) 0.8222(7) 0.050(2) Uani 1 1 d . U . . .
N6 N 0.7258(11) 0.4678(8) 0.9722(8) 0.059(2) Uani 1 1 d . U . . .
N7 N 0.5936(10) 0.3284(7) 0.8288(7) 0.049(2) Uani 1 1 d . U . . .
N8 N 0.1569(9) 0.2363(7) 0.3603(7) 0.042(2) Uani 1 1 d . U . . .
C54 C 0.963(3) 0.604(2) 0.914(2) 0.075(6) Uani 0.6 1 d . U P B 1
H54 H 0.938029 0.558627 0.847627 0.090 Uiso 0.6 1 calc R . P B 1
C55 C 1.073(3) 0.694(2) 0.949(2) 0.080(7) Uani 0.6 1 d . U P B 1
H55 H 1.115120 0.710429 0.908488 0.096 Uiso 0.6 1 calc R . P B 1
C56 C 1.109(3) 0.7545(18) 1.056(2) 0.064(7) Uani 0.6 1 d . U P B 1
H56 H 1.180951 0.810700 1.087408 0.077 Uiso 0.6 1 calc R . P B 1
C57 C 1.041(3) 0.731(2) 1.105(2) 0.072(7) Uani 0.6 1 d . U P B 1
H57 H 1.059770 0.773525 1.171692 0.087 Uiso 0.6 1 calc R . P B 1
C58 C 0.943(3) 0.646(2) 1.0645(19) 0.074(6) Uani 0.6 1 d . U P B 1
H58 H 0.905883 0.630490 1.108198 0.088 Uiso 0.6 1 calc R . P B 1
C60 C 0.7926(13) 0.4910(9) 0.9194(10) 0.056(3) Uani 1 1 d . U . . .
C61 C 0.6259(14) 0.3854(9) 0.9233(9) 0.051(3) Uani 1 1 d . U . . .
C62 C 0.5470(15) 0.3606(10) 0.9787(9) 0.057(3) Uani 1 1 d . U . . .
C63 C 0.5761(17) 0.4208(14) 1.0782(10) 0.083(4) Uani 1 1 d . U . . .
H63 H 0.650145 0.475685 1.110641 0.100 Uiso 1 1 calc R . . . .
C64 C 0.498(2) 0.4011(17) 1.1289(12) 0.096(5) Uani 1 1 d . U . . .
H64 H 0.514265 0.444386 1.194868 0.115 Uiso 1 1 calc R . . . .
C65 C 0.395(2) 0.3160(14) 1.0813(12) 0.088(4) Uani 1 1 d . U . . .
H65 H 0.346586 0.296150 1.116705 0.105 Uiso 1 1 calc R . . . .
C66 C 0.366(2) 0.2623(12) 0.9855(13) 0.088(4) Uani 1 1 d . U . . .
H66 H 0.291909 0.207190 0.953662 0.105 Uiso 1 1 calc R . . . .
C67 C 0.4366(17) 0.2834(11) 0.9316(11) 0.075(4) Uani 1 1 d . U . . .
H67 H 0.410505 0.245668 0.863297 0.090 Uiso 1 1 calc R . . . .
C68 C 0.6697(11) 0.3551(9) 0.7799(8) 0.041(2) Uani 1 1 d . U . . .
C69 C 0.6394(11) 0.2906(8) 0.6780(8) 0.038(2) Uani 1 1 d . U . . .
C70 C 0.7190(12) 0.3125(9) 0.6277(8) 0.048(3) Uani 1 1 d . U . . .
H70 H 0.788969 0.370620 0.659292 0.058 Uiso 1 1 calc R . . . .
C71 C 0.6956(12) 0.2484(9) 0.5302(8) 0.047(3) Uani 1 1 d . U . . .
H71 H 0.752482 0.261530 0.497082 0.056 Uiso 1 1 calc R . . . .
C72 C 0.5879(11) 0.1645(9) 0.4809(8) 0.040(2) Uani 1 1 d . U . . .
C73 C 0.5121(11) 0.1437(9) 0.5330(8) 0.042(2) Uani 1 1 d . U . . .
H73 H 0.441523 0.086081 0.502185 0.051 Uiso 1 1 calc R . . . .
C74 C 0.5384(11) 0.2073(9) 0.6316(8) 0.042(2) Uani 1 1 d . U . . .
H74 H 0.485128 0.191879 0.666300 0.051 Uiso 1 1 calc R . . . .
C75 C 0.5765(11) 0.0929(9) 0.3800(8) 0.041(2) Uani 1 1 d . U . . .
C76 C 0.4698(11) 0.0775(8) 0.2969(7) 0.037(2) Uani 1 1 d . U . . .
C77 C 0.4731(11) 0.0162(9) 0.2052(8) 0.040(2) Uani 1 1 d . U . . .
C78 C 0.5795(13) -0.0314(10) 0.1977(9) 0.051(3) Uani 1 1 d . U . . .
H78 H 0.581115 -0.073705 0.135443 0.061 Uiso 1 1 calc R . . . .
C79 C 0.6839(13) -0.0175(10) 0.2807(10) 0.056(3) Uani 1 1 d . U . . .
H79 H 0.756854 -0.051060 0.275333 0.067 Uiso 1 1 calc R . . . .
C80 C 0.6836(11) 0.0435(10) 0.3698(9) 0.050(3) Uani 1 1 d . U . . .
H80 H 0.756989 0.053000 0.426155 0.060 Uiso 1 1 calc R . . . .
C82 C 0.3563(13) 0.0190(9) 0.1287(8) 0.047(3) Uani 1 1 d . U . . .
C83 C 0.3176(14) -0.0263(11) 0.0270(8) 0.057(3) Uani 1 1 d . U . . .
H83 H 0.369089 -0.069946 -0.003326 0.068 Uiso 1 1 calc R . . . .
C84 C 0.2036(14) -0.0066(12) -0.0284(9) 0.064(3) Uani 1 1 d . U . . .
H84 H 0.175137 -0.037756 -0.097680 0.077 Uiso 1 1 calc R . . . .
C85 C 0.1295(14) 0.0589(11) 0.0168(9) 0.061(3) Uani 1 1 d . U . . .
H85 H 0.052894 0.073437 -0.023086 0.073 Uiso 1 1 calc R . . . .
C86 C 0.1636(12) 0.1042(10) 0.1185(8) 0.048(3) Uani 1 1 d . U . . .
H86 H 0.111155 0.146806 0.148787 0.058 Uiso 1 1 calc R . . . .
C87 C 0.3401(10) 0.1224(8) 0.2858(7) 0.0338(19) Uani 1 1 d . U . . .
C88 C 0.2485(11) 0.0772(8) 0.3259(7) 0.036(2) Uani 1 1 d . U . . .
C89 C 0.0805(11) 0.0963(8) 0.4015(8) 0.040(2) Uani 1 1 d . U . . .
H89 H 0.024147 0.137633 0.428223 0.048 Uiso 1 1 calc R . . . .
C90 C 0.1640(11) 0.1354(8) 0.3619(7) 0.038(2) Uani 1 1 d . U . . .
C91 C 0.0809(11) -0.0054(9) 0.4013(8) 0.040(2) Uani 1 1 d . U . . .
H91 H 0.024805 -0.032759 0.428069 0.048 Uiso 1 1 calc R . . . .
C92 C 0.1636(11) -0.0651(8) 0.3619(8) 0.042(2) Uani 1 1 d . U . . .
H92 H 0.161319 -0.134691 0.358700 0.050 Uiso 1 1 calc R . . . .
C93 C 0.2489(12) -0.0227(8) 0.3276(8) 0.041(2) Uani 1 1 d . U . . .
H93 H 0.309304 -0.062182 0.304605 0.049 Uiso 1 1 calc R . . . .
C94 C 0.2800(12) 0.0824(9) 0.1723(8) 0.043(2) Uani 1 1 d . U . . .
C95 C 0.3654(11) 0.2400(8) 0.3259(8) 0.038(2) Uani 1 1 d . U . . .
C96 C 0.2721(11) 0.2911(8) 0.3582(7) 0.036(2) Uani 1 1 d . U . . .
C97 C 0.2873(12) 0.3992(8) 0.3895(8) 0.041(2) Uani 1 1 d . U . . .
C98 C 0.3967(13) 0.4557(9) 0.3867(9) 0.049(3) Uani 1 1 d . U . . .
H98 H 0.405606 0.528643 0.404015 0.058 Uiso 1 1 calc R . . . .
C99 C 0.4913(13) 0.4045(9) 0.3588(9) 0.046(3) Uani 1 1 d . U . . .
H99 H 0.568748 0.442231 0.359911 0.056 Uiso 1 1 calc R . . . .
C100 C 0.4738(12) 0.2989(9) 0.3293(8) 0.043(2) Uani 1 1 d . U . . .
H100 H 0.540547 0.264938 0.310145 0.051 Uiso 1 1 calc R . . . .
C101 C 0.0295(12) 0.3768(8) 0.3664(8) 0.049(3) Uani 1 1 d . U . . .
C102 C -0.0885(13) 0.4115(10) 0.3397(10) 0.060(3) Uani 1 1 d . U . . .
H102 H -0.090331 0.483535 0.357755 0.072 Uiso 1 1 calc R . . . .
C103 C -0.2017(13) 0.3405(12) 0.2873(11) 0.068(3) Uani 1 1 d . U . . .
H103 H -0.282773 0.364744 0.271006 0.081 Uiso 1 1 calc R . . . .
C104 C -0.2043(13) 0.2330(11) 0.2561(10) 0.062(3) Uani 1 1 d . U . . .
H104 H -0.284593 0.184608 0.221045 0.074 Uiso 1 1 calc R . . . .
C105 C -0.0833(11) 0.2014(9) 0.2791(8) 0.049(3) Uani 1 1 d . U . . .
H105 H -0.081531 0.129280 0.256301 0.059 Uiso 1 1 calc R . . . .
C106 C 0.0340(11) 0.2690(9) 0.3331(8) 0.042(2) Uani 1 1 d . U . . .
C119 C 0.988(2) 0.6159(16) 0.9395(11) 0.067(8) Uani 0.4 1 d . U P B 2
H119 H 0.988118 0.577467 0.875801 0.080 Uiso 0.4 1 calc R . P B 2
C59 C 0.8938(13) 0.5829(9) 0.9737(10) 0.067(3) Uani 1 1 d G U . . .
C115 C 0.893(2) 0.6392(17) 1.0669(12) 0.073(9) Uani 0.4 1 d G U P B 2
H115 H 0.829072 0.616602 1.090300 0.088 Uiso 0.4 1 calc R . P B 2
C116 C 0.987(3) 0.7285(19) 1.1259(13) 0.063(9) Uani 0.4 1 d G U P B 2
H116 H 0.986410 0.766916 1.189550 0.076 Uiso 0.4 1 calc R . P B 2
C117 C 1.081(2) 0.7615(16) 1.0916(15) 0.056(9) Uani 0.4 1 d G U P B 2
H117 H 1.144603 0.822507 1.131927 0.067 Uiso 0.4 1 calc R . P B 2
C118 C 1.0812(19) 0.7052(18) 0.9984(16) 0.045(6) Uani 0.4 1 d G U P B 2
H118 H 1.145459 0.727784 0.975054 0.054 Uiso 0.4 1 calc R . P B 2
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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 '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
C40 S1 C49 98.8(8) . . ?
C110 S3 C44 96.1(8) . . ?
C15 N1 C8 113.5(10) . . ?
C8 N2 C7 114.8(10) . . ?
C7 N3 C15 114.1(10) . . ?
C41 N4 C43 119.4(10) . . ?
C41 N4 C48 119.0(10) . . ?
C43 N4 C48 120.0(10) . . ?
C2 C1 C6 117.9(11) . . ?
C2 C1 C7 122.5(10) . . ?
C6 C1 C7 119.6(10) . . ?
C3 C2 C1 120.8(12) . . ?
C2 C3 C4 122.1(12) . . ?
C3 C4 C5 118.2(13) . . ?
C6 C5 C4 120.4(13) . . ?
C5 C6 C1 120.6(12) . . ?
N2 C7 C1 118.4(10) . . ?
N3 C7 N2 124.5(11) . . ?
N3 C7 C1 117.1(10) . . ?
N1 C8 C9 116.5(10) . . ?
N2 C8 N1 126.5(11) . . ?
N2 C8 C9 117.0(10) . . ?
C10 C9 C8 120.8(11) . . ?
C14 C9 C8 120.0(11) . . ?
C14 C9 C10 119.1(12) . . ?
C9 C10 C11 122.0(12) . . ?
C12 C11 C10 118.8(14) . . ?
C13 C12 C11 117.9(13) . . ?
C12 C13 C14 123.1(13) . . ?
C9 C14 C13 119.0(12) . . ?
N1 C15 N3 126.6(11) . . ?
N1 C15 C16 119.0(11) . . ?
N3 C15 C16 114.4(10) . . ?
C17 C16 C15 120.3(11) . . ?
C17 C16 C21 117.8(10) . . ?
C21 C16 C15 121.8(11) . . ?
C18 C17 C16 119.1(11) . . ?
C19 C18 C17 123.2(11) . . ?
C18 C19 C20 117.9(10) . . ?
C18 C19 C23 118.9(11) . . ?
C20 C19 C23 123.1(11) . . ?
C21 C20 C19 121.7(11) . . ?
C20 C21 C16 120.3(11) . . ?
Cl1 C22 Cl2 123.7(17) . . ?
C24 C23 C19 116.6(10) . . ?
C28 C23 C19 126.8(10) . . ?
C28 C23 C24 116.3(10) . . ?
C23 C24 C25 123.2(11) . . ?
C26 C25 C24 119.9(12) . . ?
C25 C26 C27 117.4(11) . . ?
C26 C27 C29 128.9(11) . . ?
C28 C27 C26 122.3(11) . . ?
C28 C27 C29 108.8(10) . . ?
C23 C28 C27 120.8(11) . . ?
C23 C28 C35 129.5(10) . . ?
C27 C28 C35 109.7(9) . . ?
C30 C29 C27 129.6(12) . . ?
C34 C29 C27 108.9(10) . . ?
C34 C29 C30 121.4(12) . . ?
C31 C30 C29 117.3(13) . . ?
C32 C31 C30 122.2(13) . . ?
C31 C32 C33 119.2(13) . . ?
C34 C33 C32 120.3(12) . . ?
C29 C34 C35 110.2(10) . . ?
C33 C34 C29 119.5(11) . . ?
C33 C34 C35 130.2(11) . . ?
C28 C35 C34 102.3(9) . . ?
C36 C35 C28 109.9(9) . . ?
C36 C35 C34 109.8(9) . . ?
C36 C35 C42 110.6(9) . . ?
C42 C35 C28 113.9(9) . . ?
C42 C35 C34 110.0(9) . . ?
C37 C36 C35 121.1(11) . . ?
C37 C36 C41 118.0(11) . . ?
C41 C36 C35 120.8(10) . . ?
C38 C37 C36 121.1(13) . . ?
C37 C38 C39 120.7(13) . . ?
C40 C39 C38 118.5(13) . . ?
C39 C40 S1 121.2(10) . . ?
C39 C40 C41 121.7(12) . . ?
C41 C40 S1 117.0(10) . . ?
C36 C41 N4 118.9(10) . . ?
C40 C41 N4 121.2(11) . . ?
C40 C41 C36 119.9(11) . . ?
C43 C42 C35 120.9(10) . . ?
C47 C42 C35 120.4(10) . . ?
C47 C42 C43 118.4(10) . . ?
C42 C43 N4 118.4(10) . . ?
C44 C43 N4 121.2(11) . . ?
C44 C43 C42 120.3(11) . . ?
C43 C44 S3 119.5(11) . . ?
C45 C44 S3 119.5(10) . . ?
C45 C44 C43 121.1(12) . . ?
C44 C45 C46 120.4(11) . . ?
C47 C46 C45 118.9(11) . . ?
C46 C47 C42 120.8(11) . . ?
C50 C49 S1 122.5(16) . . ?
C48 C49 S1 120.0(14) . . ?
C48 C49 C50 117.5(17) . . ?
C51 C50 C49 123(2) . . ?
C50 C51 C52 119(2) . . ?
C51 C52 C53 120(2) . . ?
C52 C53 C48 117.3(18) . . ?
C48 C114 C113 120.0 . . ?
C49 C48 N4 116.8(12) . . ?
C49 C48 C53 121.4(14) . . ?
C53 C48 N4 120.6(13) . . ?
C114 C48 N4 123.2(10) . . ?
C110 C48 N4 116.8(10) . . ?
C110 C48 C114 120.0 . . ?
C48 C110 S3 123.8(11) . . ?
C48 C110 C111 120.0 . . ?
C111 C110 S3 115.9(11) . . ?
C112 C111 C110 120.0 . . ?
C113 C112 C111 120.0 . . ?
C112 C113 C114 120.0 . . ?
Cl4 C107 Cl3 110.2(13) . . ?
C97 S2 C101 99.1(5) . . ?
C68 N5 C60 117.2(11) . . ?
C60 N6 C61 115.8(11) . . ?
C61 N7 C68 116.8(11) . . ?
C90 N8 C96 116.4(9) . . ?
C106 N8 C90 121.5(9) . . ?
C106 N8 C96 119.6(9) . . ?
C59 C54 C55 124(3) . . ?
C56 C55 C54 112(3) . . ?
C57 C56 C55 120(2) . . ?
C56 C57 C58 122(3) . . ?
C59 C58 C57 129(3) . . ?
N5 C60 C59 122.6(14) . . ?
N6 C60 N5 123.7(12) . . ?
N6 C60 C59 113.7(12) . . ?
N6 C61 C62 117.0(11) . . ?
N7 C61 N6 124.0(12) . . ?
N7 C61 C62 118.9(12) . . ?
C63 C62 C61 120.5(14) . . ?
C67 C62 C61 120.1(12) . . ?
C67 C62 C63 119.1(14) . . ?
C64 C63 C62 120.6(18) . . ?
C63 C64 C65 118.5(17) . . ?
C66 C65 C64 119.8(16) . . ?
C65 C66 C67 122.9(18) . . ?
C66 C67 C62 118.5(15) . . ?
N5 C68 N7 122.4(11) . . ?
N5 C68 C69 120.3(10) . . ?
N7 C68 C69 117.3(10) . . ?
C70 C69 C68 118.6(10) . . ?
C74 C69 C68 121.7(11) . . ?
C74 C69 C70 119.6(11) . . ?
C69 C70 C71 119.8(11) . . ?
C70 C71 C72 120.6(11) . . ?
C71 C72 C75 117.7(10) . . ?
C73 C72 C71 118.2(11) . . ?
C73 C72 C75 123.4(10) . . ?
C72 C73 C74 120.7(11) . . ?
C69 C74 C73 121.0(11) . . ?
C76 C75 C72 123.8(10) . . ?
C76 C75 C80 118.8(10) . . ?
C80 C75 C72 117.4(10) . . ?
C75 C76 C77 119.6(10) . . ?
C75 C76 C87 130.1(9) . . ?
C77 C76 C87 110.3(9) . . ?
C76 C77 C82 109.7(10) . . ?
C78 C77 C76 120.2(11) . . ?
C78 C77 C82 130.0(10) . . ?
C77 C78 C79 119.8(11) . . ?
C80 C79 C78 120.7(12) . . ?
C79 C80 C75 120.9(11) . . ?
C83 C82 C77 131.1(12) . . ?
C94 C82 C77 108.7(9) . . ?
C94 C82 C83 120.1(12) . . ?
C84 C83 C82 118.9(13) . . ?
C83 C84 C85 120.2(12) . . ?
C84 C85 C86 122.6(13) . . ?
C94 C86 C85 115.5(12) . . ?
C76 C87 C94 99.7(8) . . ?
C88 C87 C76 112.7(8) . . ?
C88 C87 C94 109.7(9) . . ?
C88 C87 C95 112.5(8) . . ?
C95 C87 C76 112.5(9) . . ?
C95 C87 C94 108.9(9) . . ?
C90 C88 C87 119.6(9) . . ?
C90 C88 C93 119.2(10) . . ?
C93 C88 C87 121.2(10) . . ?
C90 C89 C91 119.3(10) . . ?
C88 C90 N8 121.9(10) . . ?
C88 C90 C89 120.7(9) . . ?
C89 C90 N8 117.5(10) . . ?
C92 C91 C89 119.8(10) . . ?
C93 C92 C91 119.4(10) . . ?
C92 C93 C88 121.4(10) . . ?
C82 C94 C86 122.7(10) . . ?
C82 C94 C87 111.3(10) . . ?
C86 C94 C87 126.0(10) . . ?
C96 C95 C87 118.9(9) . . ?
C100 C95 C87 123.5(10) . . ?
C100 C95 C96 117.6(10) . . ?
C95 C96 N8 121.7(9) . . ?
C95 C96 C97 120.6(10) . . ?
C97 C96 N8 117.6(9) . . ?
C96 C97 S2 121.3(9) . . ?
C98 C97 S2 119.0(8) . . ?
C98 C97 C96 119.6(10) . . ?
C99 C98 C97 119.1(11) . . ?
C100 C99 C98 119.8(11) . . ?
C95 C100 C99 123.2(11) . . ?
C102 C101 S2 120.3(9) . . ?
C102 C101 C106 120.6(11) . . ?
C106 C101 S2 119.0(8) . . ?
C103 C102 C101 118.9(11) . . ?
C102 C103 C104 122.9(12) . . ?
C105 C104 C103 116.4(12) . . ?
C106 C105 C104 123.4(11) . . ?
N8 C106 C101 119.2(10) . . ?
C105 C106 N8 123.2(10) . . ?
C105 C106 C101 117.5(10) . . ?
C59 C119 C118 120.0 . . ?
C54 C59 C60 111.6(15) . . ?
C58 C59 C54 113(2) . . ?
C58 C59 C60 136(2) . . ?
C119 C59 C60 124.9(13) . . ?
C119 C59 C115 120.0 . . ?
C115 C59 C60 115.1(13) . . ?
C116 C115 C59 120.0 . . ?
C117 C116 C115 120.0 . . ?
C116 C117 C118 120.0 . . ?
C117 C118 C119 120.0 . . ?
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 C22 1.62(3) . ?
Cl2 C22 1.60(3) . ?
S1 C40 1.687(14) . ?
S1 C49 1.78(2) . ?
S3 C44 1.824(16) . ?
S3 C110 1.781(18) . ?
N1 C8 1.355(14) . ?
N1 C15 1.304(15) . ?
N2 C7 1.371(14) . ?
N2 C8 1.313(14) . ?
N3 C7 1.316(14) . ?
N3 C15 1.379(15) . ?
N4 C41 1.414(15) . ?
N4 C43 1.420(16) . ?
N4 C48 1.448(14) . ?
C1 C2 1.390(15) . ?
C1 C6 1.395(15) . ?
C1 C7 1.479(16) . ?
C2 C3 1.344(18) . ?
C3 C4 1.368(19) . ?
C4 C5 1.392(19) . ?
C5 C6 1.369(18) . ?
C8 C9 1.497(16) . ?
C9 C10 1.367(17) . ?
C9 C14 1.365(16) . ?
C10 C11 1.399(18) . ?
C11 C12 1.384(18) . ?
C12 C13 1.37(2) . ?
C13 C14 1.380(18) . ?
C15 C16 1.505(16) . ?
C16 C17 1.406(16) . ?
C16 C21 1.419(16) . ?
C17 C18 1.369(15) . ?
C18 C19 1.355(16) . ?
C19 C20 1.394(16) . ?
C19 C23 1.498(15) . ?
C20 C21 1.345(15) . ?
C23 C24 1.401(16) . ?
C23 C28 1.393(15) . ?
C24 C25 1.423(17) . ?
C25 C26 1.372(18) . ?
C26 C27 1.416(17) . ?
C27 C28 1.403(16) . ?
C27 C29 1.485(17) . ?
C28 C35 1.527(16) . ?
C29 C30 1.390(17) . ?
C29 C34 1.383(16) . ?
C30 C31 1.377(19) . ?
C31 C32 1.37(2) . ?
C32 C33 1.384(17) . ?
C33 C34 1.365(16) . ?
C34 C35 1.537(16) . ?
C35 C36 1.507(16) . ?
C35 C42 1.524(15) . ?
C36 C37 1.396(16) . ?
C36 C41 1.407(16) . ?
C37 C38 1.385(19) . ?
C38 C39 1.40(2) . ?
C39 C40 1.365(18) . ?
C40 C41 1.404(17) . ?
C42 C43 1.402(16) . ?
C42 C47 1.398(16) . ?
C43 C44 1.385(17) . ?
C44 C45 1.343(17) . ?
C45 C46 1.415(17) . ?
C46 C47 1.387(16) . ?
C49 C50 1.39(3) . ?
C49 C48 1.35(2) . ?
C50 C51 1.33(3) . ?
C51 C52 1.37(4) . ?
C52 C53 1.38(3) . ?
C53 C48 1.42(2) . ?
C114 C48 1.3900 . ?
C114 C113 1.3900 . ?
C48 C110 1.3900 . ?
C110 C111 1.3900 . ?
C111 C112 1.3900 . ?
C112 C113 1.3900 . ?
Cl3 C107 1.69(2) . ?
Cl4 C107 1.65(2) . ?
S2 C97 1.754(12) . ?
S2 C101 1.764(13) . ?
N5 C60 1.367(16) . ?
N5 C68 1.315(15) . ?
N6 C60 1.332(18) . ?
N6 C61 1.353(17) . ?
N7 C61 1.329(14) . ?
N7 C68 1.375(15) . ?
N8 C90 1.418(13) . ?
N8 C96 1.429(14) . ?
N8 C106 1.418(14) . ?
C54 C55 1.49(3) . ?
C54 C59 1.44(3) . ?
C55 C56 1.49(4) . ?
C56 C57 1.30(4) . ?
C57 C58 1.36(4) . ?
C58 C59 1.30(3) . ?
C60 C59 1.448(17) . ?
C61 C62 1.470(18) . ?
C62 C63 1.407(19) . ?
C62 C67 1.38(2) . ?
C63 C64 1.37(2) . ?
C64 C65 1.39(3) . ?
C65 C66 1.34(2) . ?
C66 C67 1.37(2) . ?
C68 C69 1.450(15) . ?
C69 C70 1.396(16) . ?
C69 C74 1.366(15) . ?
C70 C71 1.403(16) . ?
C71 C72 1.415(16) . ?
C72 C73 1.382(15) . ?
C72 C75 1.506(16) . ?
C73 C74 1.411(16) . ?
C75 C76 1.387(15) . ?
C75 C80 1.401(16) . ?
C76 C77 1.400(14) . ?
C76 C87 1.553(15) . ?
C77 C78 1.374(16) . ?
C77 C82 1.461(17) . ?
C78 C79 1.377(19) . ?
C79 C80 1.354(17) . ?
C82 C83 1.397(16) . ?
C82 C94 1.388(16) . ?
C83 C84 1.375(19) . ?
C84 C85 1.40(2) . ?
C85 C86 1.401(17) . ?
C86 C94 1.399(16) . ?
C87 C88 1.513(15) . ?
C87 C94 1.558(15) . ?
C87 C95 1.518(14) . ?
C88 C90 1.373(15) . ?
C88 C93 1.399(14) . ?
C89 C90 1.400(16) . ?
C89 C91 1.413(15) . ?
C91 C92 1.389(15) . ?
C92 C93 1.378(16) . ?
C95 C96 1.383(15) . ?
C95 C100 1.361(16) . ?
C96 C97 1.400(14) . ?
C97 C98 1.393(16) . ?
C98 C99 1.370(16) . ?
C99 C100 1.367(15) . ?
C101 C102 1.385(15) . ?
C101 C106 1.423(14) . ?
C102 C103 1.360(19) . ?
C103 C104 1.405(19) . ?
C104 C105 1.386(16) . ?
C105 C106 1.372(15) . ?
C119 C59 1.3900 . ?
C119 C118 1.3900 . ?
C59 C115 1.3900 . ?
C115 C116 1.3900 . ?
C116 C117 1.3900 . ?
C117 C118 1.3900 . ?
