#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:51:57 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180279 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/65/7116525.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_7116525
loop_
_publ_author_name
'Yan-Qin He'
'Yu-Wu Zhong'
_publ_section_title
;
 The synthesis of 2- and 2,7-functionalized pyrene derivatives through
 Ru(II)-catalyzed C-H activation
;
_journal_name_full               Chem.Commun.
_journal_page_first              3411
_journal_paper_doi               10.1039/C4cc09480H
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         '3(C H Cl3), 2(C38 H24 N2)'
_chemical_formula_sum            'C79 H51 Cl9 N4'
_chemical_formula_weight         1375.29
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2014-03-10
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_audit_update_record
;
2014-10-22 deposited with the CCDC.
2015-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                111.32(3)
_cell_angle_beta                 92.12(3)
_cell_angle_gamma                99.49(3)
_cell_formula_units_Z            1
_cell_length_a                   8.6479(17)
_cell_length_b                   12.683(3)
_cell_length_c                   16.619(3)
_cell_measurement_reflns_used    5152
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4619
_cell_measurement_theta_min      1.3228
_cell_volume                     1665.5(7)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2013)'
_computing_structure_solution
;
'XS (Sheldrick, 2013)'
;
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0177
_diffrn_orient_matrix_UB_12      0.0301
_diffrn_orient_matrix_UB_13      -0.1126
_diffrn_orient_matrix_UB_21      0.0788
_diffrn_orient_matrix_UB_22      0.0345
_diffrn_orient_matrix_UB_23      0.0070
_diffrn_orient_matrix_UB_31      0.0021
_diffrn_orient_matrix_UB_32      -0.0641
_diffrn_orient_matrix_UB_33      -0.0103
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12616
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.198
_diffrn_reflns_theta_min         1.756
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           30.0000
_diffrn_source_power             1.5000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.57977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       plate
_exptl_crystal_F_000             706
_exptl_crystal_size_max          0.391
_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.021
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.1407
_refine_ls_R_factor_gt           0.1064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0841P)²+2.2170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2340
_refine_ls_wR_factor_ref         0.2577
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4294
_reflns_number_total             5975
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4cc09480h2.cif
_cod_data_source_block           a
_cod_original_cell_volume        1665.4(7)
_cod_database_code               7116525
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2013-4
_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.
;
_diffrn_number_total             7529
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: Cl4(0.5) Cl5(0.5) Cl6(0.5) C40(0.5) H40(0.5)
3.a Riding coordinates:
 C40(H40)
3.b Ternary CH refined with riding coordinates:
 C39(H39)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10),
 C14(H14), C15(H15), C17(H17), C21(H21), C22(H22), C24(H24), C29(H29), C30(H30),
  C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38)
;
#END Tags that were not found in dictionaries
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_occupancy
Cl1 Cl 0.2918(2) 0.50481(16) 0.52458(11) 0.0763(6) Uani 1 1 d . .
Cl2 Cl 0.0769(2) 0.43445(17) 0.63240(11) 0.0773(6) Uani 1 1 d . .
Cl3 Cl 0.0454(2) 0.30372(15) 0.44721(10) 0.0678(5) Uani 1 1 d . .
C39 C 0.1776(6) 0.3880(5) 0.5405(4) 0.0520(14) Uani 1 1 d . .
H39 H 0.2486 0.3398 0.5497 0.062 Uiso 1 1 calc R .
Cl4 Cl 0.1089(6) 0.1007(4) -0.0351(4) 0.1076(15) Uani 0.5 1 d . P
Cl5 Cl 0.0545(5) 0.1274(4) 0.0819(4) 0.120(2) Uani 0.5 1 d . P
Cl6 Cl -0.0328(8) 0.0298(7) 0.0935(3) 0.130(2) Uani 0.5 1 d . P
C40 C 0.0489(16) -0.0070(12) 0.0142(9) 0.071(4) Uani 0.5 1 d . P
H40 H 0.1434 -0.0289 0.0296 0.085 Uiso 0.5 1 d R P
N1 N 1.3413(6) 0.8831(4) 0.0342(3) 0.0559(13) Uani 1 1 d . .
N2 N 0.5661(5) 0.7612(4) 0.4512(2) 0.0412(10) Uani 1 1 d . .
C1 C 1.4276(7) 0.8476(5) -0.0348(3) 0.0539(15) Uani 1 1 d . .
H1 H 1.4236 0.8783 -0.0776 0.065 Uiso 1 1 calc R .
C2 C 1.5195(7) 0.7677(5) -0.0414(4) 0.0522(14) Uani 1 1 d . .
H2 H 1.5785 0.7440 -0.0882 0.063 Uiso 1 1 calc R .
C3 C 1.5233(8) 0.7226(5) 0.0228(4) 0.0617(17) Uani 1 1 d . .
H3 H 1.5880 0.6699 0.0200 0.074 Uiso 1 1 calc R .
C4 C 1.4336(7) 0.7543(5) 0.0903(3) 0.0444(13) Uani 1 1 d . .
H4 H 1.4327 0.7212 0.1319 0.053 Uiso 1 1 calc R .
C5 C 1.3460(5) 0.8350(4) 0.0954(3) 0.0342(11) Uani 1 1 d . .
C6 C 1.5866(6) 1.0280(5) 0.2440(3) 0.0473(13) Uani 1 1 d . .
H6 H 1.5906 0.9523 0.2366 0.057 Uiso 1 1 calc R .
C7 C 1.7258(6) 1.1070(5) 0.2563(3) 0.0515(14) Uani 1 1 d . .
H7 H 1.8222 1.0839 0.2571 0.062 Uiso 1 1 calc R .
C8 C 1.7217(7) 1.2205(6) 0.2672(4) 0.0586(16) Uani 1 1 d . .
H8 H 1.8149 1.2735 0.2759 0.070 Uiso 1 1 calc R .
C9 C 1.5787(6) 1.2534(5) 0.2650(3) 0.0477(14) Uani 1 1 d . .
H9 H 1.5749 1.3289 0.2716 0.057 Uiso 1 1 calc R .
C10 C 1.4392(6) 1.1742(4) 0.2529(3) 0.0406(12) Uani 1 1 d . .
H10 H 1.3431 1.1976 0.2516 0.049 Uiso 1 1 calc R .
C11 C 1.4415(6) 1.0610(4) 0.2427(3) 0.0350(11) Uani 1 1 d . .
C12 C 1.2462(6) 0.8706(4) 0.1691(3) 0.0343(11) Uani 1 1 d . .
C13 C 1.1050(6) 0.7969(4) 0.1675(3) 0.0337(11) Uani 1 1 d . .
C14 C 1.0513(6) 0.6871(4) 0.0984(3) 0.0373(11) Uani 1 1 d . .
H14 H 1.1128 0.6627 0.0529 0.045 Uiso 1 1 calc R .
C15 C 0.9140(6) 0.6184(4) 0.0978(3) 0.0376(11) Uani 1 1 d . .
H15 H 0.8835 0.5478 0.0518 0.045 Uiso 1 1 calc R .
C16 C 0.8131(6) 0.6511(4) 0.1665(3) 0.0344(11) Uani 1 1 d . .
C17 C 0.6697(6) 0.5817(4) 0.1653(3) 0.0364(11) Uani 1 1 d . .
H17 H 0.6382 0.5113 0.1193 0.044 Uiso 1 1 calc R .
C18 C 0.5711(6) 0.6154(4) 0.2319(3) 0.0336(11) Uani 1 1 d . .
C19 C 0.6198(6) 0.7209(4) 0.3023(3) 0.0323(10) Uani 1 1 d . .
C20 C 0.7651(5) 0.7926(4) 0.3058(3) 0.0310(10) Uani 1 1 d . .
C21 C 0.8203(6) 0.9027(4) 0.3750(3) 0.0378(11) Uani 1 1 d . .
H21 H 0.7598 0.9265 0.4211 0.045 Uiso 1 1 calc R .
C22 C 0.9558(6) 0.9725(4) 0.3756(3) 0.0361(11) Uani 1 1 d . .
H22 H 0.9869 1.0425 0.4222 0.043 Uiso 1 1 calc R .
C23 C 1.0542(5) 0.9413(4) 0.3054(3) 0.0324(10) Uani 1 1 d . .
C24 C 1.1945(6) 1.0122(4) 0.3035(3) 0.0388(11) Uani 1 1 d . .
H24 H 1.2243 1.0841 0.3483 0.047 Uiso 1 1 calc R .
C25 C 1.2920(6) 0.9795(4) 0.2371(3) 0.0367(11) Uani 1 1 d . .
C26 C 1.0077(5) 0.8324(4) 0.2372(3) 0.0331(11) Uani 1 1 d . .
C27 C 0.8628(5) 0.7590(4) 0.2359(3) 0.0312(10) Uani 1 1 d . .
C28 C 0.4164(5) 0.5371(4) 0.2240(3) 0.0342(11) Uani 1 1 d . .
C29 C 0.3120(6) 0.5004(5) 0.1489(3) 0.0462(13) Uani 1 1 d . .
H29 H 0.3385 0.5254 0.1042 0.055 Uiso 1 1 calc R .
C30 C 0.1705(7) 0.4277(5) 0.1404(4) 0.0552(15) Uani 1 1 d . .
H30 H 0.1019 0.4040 0.0900 0.066 Uiso 1 1 calc R .
C31 C 0.1291(7) 0.3894(5) 0.2061(4) 0.0576(16) Uani 1 1 d . .
H31 H 0.0335 0.3398 0.1999 0.069 Uiso 1 1 calc R .
C32 C 0.2308(7) 0.4256(5) 0.2810(4) 0.0517(14) Uani 1 1 d . .
H32 H 0.2028 0.4011 0.3257 0.062 Uiso 1 1 calc R .
C33 C 0.3738(7) 0.4978(4) 0.2898(3) 0.0441(13) Uani 1 1 d . .
H33 H 0.4424 0.5205 0.3401 0.053 Uiso 1 1 calc R .
C34 C 0.5159(5) 0.7579(4) 0.3726(3) 0.0326(10) Uani 1 1 d . .
C35 C 0.3728(6) 0.7882(5) 0.3576(3) 0.0456(13) Uani 1 1 d . .
H35 H 0.3412 0.7866 0.3030 0.055 Uiso 1 1 calc R .
C36 C 0.2776(7) 0.8208(5) 0.4246(4) 0.0569(16) Uani 1 1 d . .
H36 H 0.1810 0.8402 0.4158 0.068 Uiso 1 1 calc R .
C37 C 0.3318(6) 0.8235(5) 0.5049(3) 0.0476(13) Uani 1 1 d . .
H37 H 0.2719 0.8458 0.5514 0.057 Uiso 1 1 calc R .
C38 C 0.4718(6) 0.7937(5) 0.5156(3) 0.0450(13) Uani 1 1 d . .
H38 H 0.5052 0.7955 0.5700 0.054 Uiso 1 1 calc R .
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'
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
Cl1 C39 Cl3 110.3(3) . .
Cl2 C39 Cl1 111.2(3) . .
Cl2 C39 Cl3 111.0(3) . .
Cl6 Cl4 Cl5 107.1(3) 2 .
Cl6 Cl4 C40 58.7(5) 2 .
Cl6 Cl4 C40 51.4(5) 2 2
C40 Cl4 Cl5 51.8(5) . .
C40 Cl4 Cl5 58.7(5) 2 .
C40 Cl4 C40 32.7(7) 2 .
Cl6 Cl5 Cl4 115.0(4) . .
Cl6 Cl5 C40 61.6(6) . 2
Cl6 Cl5 C40 56.7(6) . .
C40 Cl5 Cl4 56.5(6) 2 .
C40 Cl5 Cl4 61.3(6) . .
C40 Cl5 C40 33.7(7) . 2
Cl4 Cl6 C40 68.2(6) 2 2
Cl5 Cl6 Cl4 137.8(5) . 2
Cl5 Cl6 C40 71.2(6) . 2
Cl5 Cl6 C40 69.8(7) . .
C40 Cl6 Cl4 71.1(7) . 2
C40 Cl6 C40 36.7(8) . 2
Cl4 C40 Cl4 147.3(7) 2 .
Cl4 C40 Cl5 64.8(6) 2 2
Cl5 C40 Cl4 109.3(9) . 2
Cl5 C40 Cl4 66.9(6) . .
Cl5 C40 Cl4 99.6(7) 2 .
Cl5 C40 Cl5 146.3(7) . 2
Cl5 C40 Cl6 116.0(9) . 2
Cl6 C40 Cl4 117.3(9) . .
Cl6 C40 Cl4 53.1(5) 2 .
Cl6 C40 Cl4 109.3(7) 2 2
Cl6 C40 Cl4 57.5(7) . 2
Cl6 C40 Cl5 47.2(4) 2 2
Cl6 C40 Cl5 53.5(5) . .
Cl6 C40 Cl5 118.5(10) . 2
Cl6 C40 Cl6 143.3(8) . 2
C40 C40 Cl4 77.0(18) 2 2
C40 C40 Cl4 70.3(17) 2 .
C40 C40 Cl5 82.5(15) 2 .
C40 C40 Cl5 63.8(14) 2 2
C40 C40 Cl6 59.6(14) 2 2
C40 C40 Cl6 83.7(17) 2 .
C5 N1 C1 118.7(5) . .
C34 N2 C38 117.7(4) . .
C2 C1 N1 120.8(5) . .
C1 C2 C3 118.7(5) . .
C4 C3 C2 121.0(5) . .
C5 C4 C3 118.5(5) . .
N1 C5 C12 118.6(4) . .
C4 C5 N1 122.2(5) . .
C4 C5 C12 119.2(4) . .
C11 C6 C7 120.7(5) . .
C6 C7 C8 120.4(6) . .
C9 C8 C7 119.3(5) . .
C8 C9 C10 120.3(5) . .
C11 C10 C9 121.0(5) . .
C6 C11 C25 121.0(5) . .
C10 C11 C6 118.3(5) . .
C10 C11 C25 120.5(5) . .
C13 C12 C5 119.4(4) . .
C13 C12 C25 120.8(4) . .
C25 C12 C5 119.7(4) . .
C12 C13 C14 122.8(4) . .
C12 C13 C26 119.3(4) . .
C14 C13 C26 118.0(4) . .
C15 C14 C13 121.7(4) . .
C14 C15 C16 122.0(4) . .
C17 C16 C15 122.3(4) . .
C17 C16 C27 120.0(4) . .
C27 C16 C15 117.8(4) . .
C16 C17 C18 121.7(4) . .
C17 C18 C28 118.2(4) . .
C19 C18 C17 119.2(4) . .
C19 C18 C28 122.6(4) . .
C18 C19 C20 120.4(4) . .
C18 C19 C34 119.7(4) . .
C20 C19 C34 119.9(4) . .
C19 C20 C21 123.2(4) . .
C19 C20 C27 119.9(4) . .
C21 C20 C27 116.8(4) . .
C22 C21 C20 122.6(5) . .
C21 C22 C23 121.4(4) . .
C24 C23 C22 122.9(4) . .
C24 C23 C26 118.9(4) . .
C26 C23 C22 118.1(4) . .
C23 C24 C25 122.5(4) . .
C12 C25 C11 123.2(4) . .
C24 C25 C11 118.1(4) . .
C24 C25 C12 118.7(5) . .
C23 C26 C13 119.7(4) . .
C23 C26 C27 120.4(4) . .
C27 C26 C13 119.9(4) . .
C16 C27 C20 118.7(4) . .
C16 C27 C26 120.7(4) . .
C26 C27 C20 120.6(4) . .
C29 C28 C18 120.0(4) . .
C29 C28 C33 118.4(5) . .
C33 C28 C18 121.6(4) . .
C30 C29 C28 120.6(5) . .
C29 C30 C31 120.6(5) . .
C32 C31 C30 119.4(5) . .
C31 C32 C33 120.4(5) . .
C32 C33 C28 120.6(5) . .
N2 C34 C19 117.1(4) . .
N2 C34 C35 121.5(4) . .
C35 C34 C19 121.4(4) . .
C36 C35 C34 119.8(5) . .
C37 C36 C35 117.7(5) . .
C38 C37 C36 119.9(5) . .
C37 C38 N2 123.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C39 1.749(6) .
Cl2 C39 1.747(6) .
Cl3 C39 1.764(6) .
Cl4 Cl5 1.940(9) .
Cl4 Cl6 1.593(8) 2
Cl4 C40 1.788(17) 2
Cl4 C40 1.850(16) .
Cl5 Cl6 1.420(8) .
Cl5 C40 1.832(14) 2
Cl5 C40 1.658(14) .
Cl6 Cl4 1.593(8) 2
Cl6 C40 1.703(15) 2
Cl6 C40 1.477(15) .
C40 Cl4 1.788(17) 2
C40 Cl5 1.832(14) 2
C40 Cl6 1.703(15) 2
C40 C40 1.03(2) 2
N1 C1 1.368(7) .
N1 C5 1.365(6) .
N2 C34 1.346(6) .
N2 C38 1.354(6) .
C1 C2 1.365(8) .
C2 C3 1.385(8) .
C3 C4 1.364(7) .
C4 C5 1.351(7) .
C5 C12 1.501(6) .
C6 C7 1.390(7) .
C6 C11 1.388(7) .
C7 C8 1.390(9) .
C8 C9 1.372(8) .
C9 C10 1.393(7) .
C10 C11 1.387(7) .
C11 C25 1.493(7) .
C12 C13 1.404(7) .
C12 C25 1.412(7) .
C13 C14 1.434(6) .
C13 C26 1.438(6) .
C14 C15 1.350(7) .
C15 C16 1.444(6) .
C16 C17 1.392(7) .
C16 C27 1.418(6) .
C17 C18 1.407(6) .
C18 C19 1.405(7) .
C18 C28 1.499(6) .
C19 C20 1.410(6) .
C19 C34 1.486(6) .
C20 C21 1.439(7) .
C20 C27 1.441(6) .
C21 C22 1.345(7) .
C22 C23 1.446(6) .
C23 C24 1.394(7) .
C23 C26 1.414(6) .
C24 C25 1.398(7) .
C26 C27 1.426(7) .
C28 C29 1.395(7) .
C28 C33 1.395(7) .
C29 C30 1.375(7) .
C30 C31 1.384(8) .
C31 C32 1.379(8) .
C32 C33 1.380(7) .
C34 C35 1.395(7) .
C35 C36 1.390(7) .
C36 C37 1.384(8) .
C37 C38 1.351(7) .
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_4
Cl4 Cl5 Cl6 Cl4 -3.1(9) . 2
Cl4 Cl5 Cl6 C40 19.9(6) . .
Cl4 Cl5 Cl6 C40 -19.2(6) . 2
Cl4 Cl5 C40 Cl4 -145.1(7) . 2
Cl4 Cl5 C40 Cl5 -71.8(17) . 2
Cl4 Cl5 C40 Cl6 -159.4(6) . .
Cl4 Cl5 C40 Cl6 -21.0(6) . 2
Cl4 Cl5 C40 C40 -71.8(17) . 2
Cl4 Cl6 C40 Cl4 142.6(8) 2 .
Cl4 Cl6 C40 Cl5 23.0(7) 2 2
Cl4 Cl6 C40 Cl5 163.9(5) 2 .
Cl4 Cl6 C40 Cl6 78.6(16) 2 2
Cl4 Cl6 C40 C40 78.6(16) 2 2
Cl5 Cl4 C40 Cl4 90.1(15) . 2
Cl5 Cl4 C40 Cl5 147.7(8) . 2
Cl5 Cl4 C40 Cl6 156.2(6) . 2
Cl5 Cl4 C40 Cl6 18.5(6) . .
Cl5 Cl4 C40 C40 90.1(15) . 2
Cl5 Cl6 C40 Cl4 -21.3(7) . .
Cl5 Cl6 C40 Cl4 -163.9(5) . 2
Cl5 Cl6 C40 Cl5 -140.9(9) . 2
Cl5 Cl6 C40 Cl6 -85.3(17) . 2
Cl5 Cl6 C40 C40 -85.3(17) . 2
Cl6 Cl4 C40 Cl4 -66.1(13) 2 2
Cl6 Cl4 C40 Cl5 -156.2(6) 2 .
Cl6 Cl4 C40 Cl5 -8.6(4) 2 2
Cl6 Cl4 C40 Cl6 -137.7(9) 2 .
Cl6 Cl4 C40 C40 -66.1(13) 2 2
Cl6 Cl5 C40 Cl4 14.4(5) . 2
Cl6 Cl5 C40 Cl4 159.4(6) . .
Cl6 Cl5 C40 Cl5 87.7(18) . 2
Cl6 Cl5 C40 Cl6 138.5(10) . 2
Cl6 Cl5 C40 C40 87.7(18) . 2
C40 Cl4 C40 Cl4 0.000(3) 2 2
C40 Cl4 C40 Cl5 -90.1(15) 2 .
C40 Cl4 C40 Cl5 57.6(12) 2 2
C40 Cl4 C40 Cl6 -71.6(15) 2 .
C40 Cl4 C40 Cl6 66.1(13) 2 2
C40 Cl5 Cl6 Cl4 16.0(7) 2 2
C40 Cl5 Cl6 Cl4 -23.0(7) . 2
C40 Cl5 Cl6 C40 39.1(9) 2 .
C40 Cl5 Cl6 C40 -39.1(9) . 2
C40 Cl5 C40 Cl4 71.8(17) 2 .
C40 Cl5 C40 Cl4 -73.3(17) 2 2
C40 Cl5 C40 Cl5 -0.002(3) 2 2
C40 Cl5 C40 Cl6 -87.7(18) 2 .
C40 Cl5 C40 Cl6 50.8(13) 2 2
C40 Cl6 C40 Cl4 -78.6(16) 2 2
C40 Cl6 C40 Cl4 64.0(14) 2 .
C40 Cl6 C40 Cl5 85.3(17) 2 .
C40 Cl6 C40 Cl5 -55.6(13) 2 2
C40 Cl6 C40 Cl6 0.001(3) 2 2
N1 C1 C2 C3 0.3(9) . .
N1 C5 C12 C13 102.4(5) . .
N1 C5 C12 C25 -75.0(6) . .
N2 C34 C35 C36 -1.1(8) . .
C1 N1 C5 C4 0.5(8) . .
C1 N1 C5 C12 -177.6(5) . .
C1 C2 C3 C4 2.0(10) . .
C2 C3 C4 C5 -3.0(9) . .
C3 C4 C5 N1 1.8(8) . .
C3 C4 C5 C12 179.8(5) . .
C4 C5 C12 C13 -75.7(6) . .
C4 C5 C12 C25 106.9(6) . .
C5 N1 C1 C2 -1.5(9) . .
C5 C12 C13 C14 0.7(7) . .
C5 C12 C13 C26 -178.5(4) . .
C5 C12 C25 C11 -3.4(7) . .
C5 C12 C25 C24 178.0(4) . .
C6 C7 C8 C9 -0.6(8) . .
C6 C11 C25 C12 -57.2(6) . .
C6 C11 C25 C24 121.5(5) . .
C7 C6 C11 C10 0.8(7) . .
C7 C6 C11 C25 -174.8(5) . .
C7 C8 C9 C10 0.7(8) . .
C8 C9 C10 C11 -0.1(7) . .
C9 C10 C11 C6 -0.6(7) . .
C9 C10 C11 C25 174.9(4) . .
C10 C11 C25 C12 127.3(5) . .
C10 C11 C25 C24 -54.0(6) . .
C11 C6 C7 C8 -0.1(8) . .
C12 C13 C14 C15 -179.1(5) . .
C12 C13 C26 C23 1.0(6) . .
C12 C13 C26 C27 179.2(4) . .
C13 C12 C25 C11 179.3(4) . .
C13 C12 C25 C24 0.7(7) . .
C13 C14 C15 C16 0.0(8) . .
C13 C26 C27 C16 0.0(7) . .
C13 C26 C27 C20 179.1(4) . .
C14 C13 C26 C23 -178.3(4) . .
C14 C13 C26 C27 -0.1(6) . .
C14 C15 C16 C17 178.5(5) . .
C14 C15 C16 C27 -0.1(7) . .
C15 C16 C17 C18 -178.9(4) . .
C15 C16 C27 C20 -179.1(4) . .
C15 C16 C27 C26 0.1(6) . .
C16 C17 C18 C19 -1.1(7) . .
C16 C17 C18 C28 178.1(4) . .
C17 C16 C27 C20 2.3(6) . .
C17 C16 C27 C26 -178.5(4) . .
C17 C18 C19 C20 0.5(7) . .
C17 C18 C19 C34 179.4(4) . .
C17 C18 C28 C29 -53.3(6) . .
C17 C18 C28 C33 125.8(5) . .
C18 C19 C20 C21 178.6(4) . .
C18 C19 C20 C27 1.5(6) . .
C18 C19 C34 N2 112.1(5) . .
C18 C19 C34 C35 -68.2(6) . .
C18 C28 C29 C30 179.4(5) . .
C18 C28 C33 C32 -179.9(5) . .
C19 C18 C28 C29 125.9(5) . .
C19 C18 C28 C33 -55.0(7) . .
C19 C20 C21 C22 -176.9(5) . .
C19 C20 C27 C16 -2.9(6) . .
C19 C20 C27 C26 177.9(4) . .
C19 C34 C35 C36 179.1(5) . .
C20 C19 C34 N2 -69.0(6) . .
C20 C19 C34 C35 110.8(5) . .
C20 C21 C22 C23 0.8(7) . .
C21 C20 C27 C16 179.9(4) . .
C21 C20 C27 C26 0.7(6) . .
C21 C22 C23 C24 179.3(5) . .
C21 C22 C23 C26 -2.7(7) . .
C22 C23 C24 C25 177.5(5) . .
C22 C23 C26 C13 -178.2(4) . .
C22 C23 C26 C27 3.6(6) . .
C23 C24 C25 C11 -178.5(4) . .
C23 C24 C25 C12 0.2(7) . .
C23 C26 C27 C16 178.2(4) . .
C23 C26 C27 C20 -2.6(6) . .
C24 C23 C26 C13 -0.1(7) . .
C24 C23 C26 C27 -178.3(4) . .
C25 C12 C13 C14 178.0(4) . .
C25 C12 C13 C26 -1.2(7) . .
C26 C13 C14 C15 0.1(7) . .
C26 C23 C24 C25 -0.5(7) . .
C27 C16 C17 C18 -0.3(7) . .
C27 C20 C21 C22 0.3(7) . .
C28 C18 C19 C20 -178.7(4) . .
C28 C18 C19 C34 0.2(7) . .
C28 C29 C30 C31 -0.1(9) . .
C29 C28 C33 C32 -0.8(8) . .
C29 C30 C31 C32 0.5(10) . .
C30 C31 C32 C33 -1.0(9) . .
C31 C32 C33 C28 1.2(9) . .
C33 C28 C29 C30 0.3(8) . .
C34 N2 C38 C37 -0.6(8) . .
C34 C19 C20 C21 -0.3(7) . .
C34 C19 C20 C27 -177.4(4) . .
C34 C35 C36 C37 1.1(9) . .
C35 C36 C37 C38 -0.8(9) . .
C36 C37 C38 N2 0.6(9) . .
C38 N2 C34 C19 -179.3(4) . .
C38 N2 C34 C35 0.9(7) . .
