#------------------------------------------------------------------------------
#$Date: 2020-02-04 05:14:32 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247533 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/39/4133911.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_4133911
loop_
_publ_author_name
'Izumi, Saika'
'Higginbotham, Heather F.'
'Nyga, Aleksandra'
'Stachelek, Patrycja'
'Tohnai, Norimitsu'
'Silva, Piotr de'
'Data, Przemyslaw'
'Takeda, Youhei'
'Minakata, Satoshi'
_publ_section_title
;
 Thermally Activated Delayed Fluorescent Donor-Acceptor-Donor-Acceptor
 π-Conjugated Macrocycle for Organic Light-Emitting Diodes.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1482
_journal_page_last               1491
_journal_paper_doi               10.1021/jacs.9b11578
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C81 H53 Cl15 N8'
_chemical_formula_sum            'C81 H53 Cl15 N8'
_chemical_formula_weight         1670.16
_chemical_melting_point          840
_chemical_name_systematic
2,4,6,8-tetraphenyl-2,4,6,8-tetraaza-1,5(3,11)-didibenzo[a,j]phenazina-3,7(1,4)-dibenzenacyclooctaphane
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-08-01 deposited with the CCDC.	2019-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.1999(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.76533(10)
_cell_length_b                   40.6863(4)
_cell_length_c                   21.4744(2)
_cell_measurement_reflns_used    19344
_cell_measurement_temperature    93
_cell_measurement_theta_max      74.03
_cell_measurement_theta_min      4.16
_cell_volume                     7580.09(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2018/1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            48472
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         74.462
_diffrn_reflns_theta_min         3.866
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.398
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3400.00
_exptl_crystal_preparation       Luminescent,Luminescent
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         4.07
_refine_diff_density_min         -1.87
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     955
_refine_ls_number_reflns         15336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.1104
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1866P)²+32.7515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3106
_refine_ls_wR_factor_ref         0.3274
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11990
_reflns_number_total             15336
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja9b11578_si_003.cif
_cod_data_source_block           CHCl3
_cod_depositor_comments
'Adding full bibliography for 4133910--4133911.cif.'
_cod_database_code               4133911
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
3 -X,-Y,-Z
4 +X,-1/2-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
Cl1 Cl 0.8423(3) 0.28728(7) 1.21242(17) 0.1104(12) Uani 1 1 d . . .
Cl2 Cl 0.6307(3) 0.250000 1.13048(12) 0.0629(7) Uani 1 2 d S T P
Cl3 Cl 0.6758(4) 0.250000 0.63586(12) 0.0661(7) Uani 1 2 d S T P
Cl4 Cl 0.5650(3) 0.21402(4) 0.73516(9) 0.0745(7) Uani 1 1 d . . .
Cl5 Cl 0.2296(4) 0.250000 0.77553(12) 0.0691(8) Uani 1 2 d S T P
Cl6 Cl 0.0712(2) 0.21420(3) 0.67405(7) 0.0506(4) Uani 1 1 d . . .
Cl7 Cl 0.4043(9) 0.250000 0.3029(4) 0.234(6) Uani 1 2 d S T P
Cl8 Cl 0.2867(9) 0.21320(17) 0.2103(4) 0.257(5) Uani 1 1 d . . .
Cl9 Cl 0.5624(2) 0.41326(4) 0.60387(7) 0.0570(4) Uani 1 1 d . . .
Cl10 Cl 0.3002(3) 0.44491(6) 0.53236(11) 0.0799(7) Uani 1 1 d . . .
Cl11 Cl 0.5671(3) 0.48289(5) 0.58160(12) 0.0787(6) Uani 1 1 d . . .
Cl12 Cl 0.72694(17) 0.49863(3) 0.28339(6) 0.0415(3) Uani 1 1 d . . .
Cl13 Cl 0.65423(17) 0.49712(3) 0.14736(6) 0.0400(3) Uani 1 1 d . . .
Cl14 Cl 0.5321(3) 0.54857(4) 0.21852(9) 0.0651(5) Uani 1 1 d . . .
Cl15 Cl 0.1240(3) 0.55769(6) 0.26012(11) 0.0856(7) Uani 1 1 d . . .
Cl16 Cl 0.1586(3) 0.49608(6) 0.20060(12) 0.0841(7) Uani 1 1 d . . .
Cl17 Cl 0.0676(4) 0.55032(7) 0.12542(12) 0.1046(10) Uani 1 1 d . . .
N1 N 1.1566(7) 0.250000 1.4287(3) 0.0308(13) Uani 1 2 d S T P
N2 N 1.3017(8) 0.250000 1.5554(3) 0.0390(15) Uani 1 2 d S T P
N3 N 1.0576(6) 0.39891(10) 1.3327(2) 0.0347(10) Uani 1 1 d . . .
N4 N 0.8886(8) 0.250000 0.9697(3) 0.0338(14) Uani 1 2 d S T P
N5 N 0.9112(11) 0.250000 0.8395(4) 0.052(2) Uani 1 2 d S T P
N6 N 0.8970(5) 0.39888(10) 1.0681(2) 0.0329(10) Uani 1 1 d . . .
N7 N 0.7264(6) 0.31944(12) 0.4918(2) 0.0378(11) Uani 1 1 d . . .
N8 N 0.5087(5) 0.37076(10) 0.21064(19) 0.0266(8) Uani 1 1 d . . .
N9 N 0.4088(5) 0.43680(10) 0.2145(2) 0.0306(9) Uani 1 1 d . . .
N10 N 0.3854(6) 0.31956(10) -0.07484(19) 0.0333(10) Uani 1 1 d . . .
C1 C 1.0956(6) 0.36904(12) 1.3646(3) 0.0313(11) Uani 1 1 d . . .
C2 C 1.0425(6) 0.33887(13) 1.3362(3) 0.0334(11) Uani 1 1 d . . .
H2 H 0.982571 0.338989 1.295661 0.040 Uiso 1 1 calc R U .
C3 C 1.0763(6) 0.30990(13) 1.3661(3) 0.0325(11) Uani 1 1 d . . .
H3 H 1.042102 0.289969 1.345617 0.039 Uiso 1 1 calc R U .
C4 C 1.1609(6) 0.30878(13) 1.4268(2) 0.0309(11) Uani 1 1 d . . .
C5 C 1.1940(6) 0.27799(13) 1.4596(2) 0.0320(11) Uani 1 1 d . . .
C6 C 1.2687(7) 0.27818(14) 1.5235(3) 0.0360(12) Uani 1 1 d . . .
C7 C 1.3130(7) 0.30942(15) 1.5529(3) 0.0422(13) Uani 1 1 d . . .
H7 H 1.358981 0.309980 1.595734 0.051 Uiso 1 1 calc R U .
C8 C 1.2901(7) 0.33745(15) 1.5206(3) 0.0411(13) Uani 1 1 d . . .
H8 H 1.326794 0.357374 1.540407 0.049 Uiso 1 1 calc R U .
C9 C 1.2114(6) 0.33866(13) 1.4566(3) 0.0344(11) Uani 1 1 d . . .
C10 C 1.1796(7) 0.36837(13) 1.4243(3) 0.0365(12) Uani 1 1 d . . .
H10 H 1.216443 0.388391 1.443659 0.044 Uiso 1 1 calc R U .
C11 C 1.0281(7) 0.42757(14) 1.3669(3) 0.0396(13) Uani 1 1 d . . .
C12 C 0.9370(8) 0.42658(19) 1.4139(3) 0.0513(16) Uani 1 1 d . . .
H12 H 0.897561 0.406215 1.426245 0.062 Uiso 1 1 calc R U .
C13 C 0.9028(10) 0.4558(3) 1.4436(4) 0.075(3) Uani 1 1 d . . .
H13 H 0.841659 0.455486 1.476757 0.090 Uiso 1 1 calc R U .
C14 C 0.9602(12) 0.4853(2) 1.4237(5) 0.081(3) Uani 1 1 d . . .
H14 H 0.936023 0.505268 1.443131 0.098 Uiso 1 1 calc R U .
C15 C 1.0480(10) 0.48624(17) 1.3782(5) 0.069(3) Uani 1 1 d . . .
H15 H 1.086653 0.506703 1.365923 0.083 Uiso 1 1 calc R U .
C16 C 1.0835(8) 0.45779(14) 1.3486(4) 0.0500(17) Uani 1 1 d . . .
H16 H 1.145569 0.458695 1.315792 0.060 Uiso 1 1 calc R U .
C17 C 1.0175(6) 0.39935(12) 1.2659(3) 0.0318(11) Uani 1 1 d . . .
C18 C 0.8883(6) 0.41602(12) 1.2380(3) 0.0330(11) Uani 1 1 d . . .
H18 H 0.826149 0.427420 1.263687 0.040 Uiso 1 1 calc R U .
C19 C 0.8473(6) 0.41643(12) 1.1729(3) 0.0339(11) Uani 1 1 d . . .
H19 H 0.758356 0.428107 1.154425 0.041 Uiso 1 1 calc R U .
C20 C 0.9383(6) 0.39950(12) 1.1349(3) 0.0308(11) Uani 1 1 d . . .
C21 C 1.0681(6) 0.38283(12) 1.1630(3) 0.0310(11) Uani 1 1 d . . .
H21 H 1.130247 0.371346 1.137388 0.037 Uiso 1 1 calc R U .
C22 C 1.1084(6) 0.38268(12) 1.2277(3) 0.0308(11) Uani 1 1 d . . .
H22 H 1.198000 0.371226 1.246193 0.037 Uiso 1 1 calc R U .
C23 C 0.8985(6) 0.36901(12) 1.0349(3) 0.0323(11) Uani 1 1 d . . .
C24 C 0.8766(7) 0.33907(13) 1.0660(3) 0.0348(11) Uani 1 1 d . . .
H24 H 0.861323 0.339259 1.108954 0.042 Uiso 1 1 calc R U .
C25 C 0.8775(7) 0.30987(12) 1.0345(3) 0.0347(11) Uani 1 1 d . . .
H25 H 0.864909 0.289899 1.056143 0.042 Uiso 1 1 calc R U .
C26 C 0.8966(6) 0.30892(12) 0.9713(3) 0.0338(11) Uani 1 1 d . . .
C27 C 0.8972(7) 0.27795(13) 0.9377(3) 0.0371(12) Uani 1 1 d . . .
C28 C 0.9068(8) 0.27806(14) 0.8722(3) 0.0444(14) Uani 1 1 d . . .
C29 C 0.9214(10) 0.30906(16) 0.8410(3) 0.0545(18) Uani 1 1 d . . .
H29 H 0.926292 0.309439 0.797142 0.065 Uiso 1 1 calc R U .
C30 C 0.9282(9) 0.33755(14) 0.8736(3) 0.0491(16) Uani 1 1 d . . .
H30 H 0.941294 0.357518 0.852022 0.059 Uiso 1 1 calc R U .
C31 C 0.9164(7) 0.33874(13) 0.9390(3) 0.0381(12) Uani 1 1 d . . .
C32 C 0.9188(7) 0.36853(13) 0.9728(3) 0.0368(12) Uani 1 1 d . . .
H32 H 0.934826 0.388611 0.952087 0.044 Uiso 1 1 calc R U .
C33 C 0.8240(6) 0.42713(12) 1.0379(3) 0.0314(11) Uani 1 1 d . . .
C34 C 0.6855(6) 0.42419(13) 0.9977(3) 0.0357(12) Uani 1 1 d . . .
H34 H 0.640833 0.403094 0.989403 0.043 Uiso 1 1 calc R U .
C35 C 0.6117(7) 0.45184(14) 0.9695(3) 0.0412(13) Uani 1 1 d . . .
H35 H 0.516735 0.449600 0.942413 0.049 Uiso 1 1 calc R U .
C36 C 0.6773(7) 0.48268(14) 0.9812(3) 0.0396(13) Uani 1 1 d . . .
H36 H 0.626884 0.501657 0.962458 0.047 Uiso 1 1 calc R U .
C37 C 0.8167(7) 0.48562(13) 1.0202(3) 0.0382(12) Uani 1 1 d . . .
H37 H 0.861855 0.506741 1.027623 0.046 Uiso 1 1 calc R U .
C38 C 0.8917(6) 0.45832(12) 1.0486(3) 0.0337(11) Uani 1 1 d . . .
H38 H 0.987727 0.460674 1.075046 0.040 Uiso 1 1 calc R U .
C39 C 0.5961(6) 0.26708(15) 0.4639(2) 0.0357(12) Uani 1 1 d . . .
H39 H 0.507912 0.278689 0.444503 0.043 Uiso 1 1 calc R U .
C40 C 0.8521(7) 0.26705(15) 0.5212(2) 0.0370(12) Uani 1 1 d . . .
H40 H 0.939792 0.278624 0.541172 0.044 Uiso 1 1 calc R U .
C41 C 0.7249(7) 0.28441(14) 0.4922(2) 0.0350(11) Uani 1 1 d . . .
C42 C 0.7917(8) 0.33695(15) 0.5474(3) 0.0414(13) Uani 1 1 d . . .
C43 C 0.7343(9) 0.33207(15) 0.6032(3) 0.0451(14) Uani 1 1 d . . .
H43 H 0.648772 0.317898 0.604763 0.054 Uiso 1 1 calc R U .
C44 C 0.8040(10) 0.34834(18) 0.6580(3) 0.0558(19) Uani 1 1 d . . .
H44 H 0.767400 0.344830 0.697001 0.067 Uiso 1 1 calc R U .
C45 C 0.9255(10) 0.36936(18) 0.6544(4) 0.061(2) Uani 1 1 d . . .
H45 H 0.972184 0.380347 0.691252 0.073 Uiso 1 1 calc R U .
C46 C 0.9802(10) 0.3747(2) 0.5987(4) 0.065(2) Uani 1 1 d . . .
H46 H 1.063223 0.389539 0.596954 0.079 Uiso 1 1 calc R U .
C47 C 0.9134(8) 0.35826(19) 0.5442(3) 0.0536(16) Uani 1 1 d . . .
H47 H 0.951412 0.361709 0.505479 0.064 Uiso 1 1 calc R U .
C48 C 0.6743(7) 0.33696(14) 0.4360(2) 0.0354(12) Uani 1 1 d . . .
C49 C 0.6778(7) 0.32124(14) 0.3773(2) 0.0345(11) Uani 1 1 d . . .
H49 H 0.716962 0.299509 0.376131 0.041 Uiso 1 1 calc R U .
C50 C 0.6248(6) 0.33731(13) 0.3220(2) 0.0323(11) Uani 1 1 d . . .
H50 H 0.624639 0.326287 0.282988 0.039 Uiso 1 1 calc R U .
C51 C 0.5708(6) 0.36992(13) 0.3226(2) 0.0290(10) Uani 1 1 d . . .
C52 C 0.5162(6) 0.38713(12) 0.2653(2) 0.0275(10) Uani 1 1 d . . .
C53 C 0.4643(6) 0.42034(12) 0.2672(2) 0.0303(10) Uani 1 1 d . . .
C54 C 0.4731(6) 0.43594(13) 0.3278(3) 0.0345(11) Uani 1 1 d . . .
H54 H 0.444053 0.458370 0.329816 0.041 Uiso 1 1 calc R U .
C55 C 0.5210(7) 0.41986(14) 0.3814(3) 0.0368(12) Uani 1 1 d . . .
H55 H 0.521638 0.430926 0.420370 0.044 Uiso 1 1 calc R U .
C56 C 0.5719(6) 0.38590(13) 0.3813(2) 0.0316(11) Uani 1 1 d . . .
C57 C 0.6224(6) 0.36885(14) 0.4372(2) 0.0345(11) Uani 1 1 d . . .
H57 H 0.620694 0.379469 0.476500 0.041 Uiso 1 1 calc R U .
C58 C 0.4847(7) 0.26722(13) -0.1085(2) 0.0349(11) Uani 1 1 d . . .
H58 H 0.553423 0.278797 -0.131024 0.042 Uiso 1 1 calc R U .
C59 C 0.2846(6) 0.26714(12) -0.0434(2) 0.0320(11) Uani 1 1 d . . .
H59 H 0.215620 0.278806 -0.021085 0.038 Uiso 1 1 calc R U .
C60 C 0.3863(7) 0.28437(12) -0.0762(2) 0.0325(11) Uani 1 1 d . . .
C61 C 0.4125(7) 0.33698(12) -0.1305(2) 0.0357(12) Uani 1 1 d . . .
C62 C 0.3140(9) 0.33274(14) -0.1859(3) 0.0477(16) Uani 1 1 d . . .
H62 H 0.226977 0.318734 -0.187113 0.057 Uiso 1 1 calc R U .
C63 C 0.3422(10) 0.34899(15) -0.2403(3) 0.058(2) Uani 1 1 d . . .
H63 H 0.274251 0.346011 -0.278474 0.070 Uiso 1 1 calc R U .
C64 C 0.4688(10) 0.36948(15) -0.2388(3) 0.0567(19) Uani 1 1 d . . .
H64 H 0.488836 0.380409 -0.275858 0.068 Uiso 1 1 calc R U .
C65 C 0.5650(9) 0.37381(16) -0.1832(3) 0.0491(15) Uani 1 1 d . . .
H65 H 0.651244 0.388080 -0.181583 0.059 Uiso 1 1 calc R U .
C66 C 0.5372(7) 0.35745(14) -0.1291(3) 0.0400(13) Uani 1 1 d . . .
H66 H 0.605080 0.360480 -0.090893 0.048 Uiso 1 1 calc R U .
C67 C 0.3987(6) 0.33636(12) -0.0174(2) 0.0301(11) Uani 1 1 d . . .
C68 C 0.4692(6) 0.32082(12) 0.0384(2) 0.0307(11) Uani 1 1 d . . .
H68 H 0.506118 0.298938 0.036568 0.037 Uiso 1 1 calc R U .
C69 C 0.4847(6) 0.33693(12) 0.0948(2) 0.0290(10) Uani 1 1 d . . .
H69 H 0.530240 0.325919 0.131898 0.035 Uiso 1 1 calc R U .
C70 C 0.4344(6) 0.36947(11) 0.0987(2) 0.0255(10) Uani 1 1 d . . .
C71 C 0.4493(5) 0.38693(11) 0.1580(2) 0.0251(9) Uani 1 1 d . . .
C72 C 0.3977(6) 0.42004(11) 0.1607(2) 0.0277(10) Uani 1 1 d . . .
C73 C 0.3270(6) 0.43533(12) 0.1029(3) 0.0324(11) Uani 1 1 d . . .
H73 H 0.292743 0.457460 0.103716 0.039 Uiso 1 1 calc R U .
C74 C 0.3086(6) 0.41878(12) 0.0479(2) 0.0313(11) Uani 1 1 d . . .
H74 H 0.258827 0.429381 0.011057 0.038 Uiso 1 1 calc R U .
C75 C 0.3625(6) 0.38529(12) 0.0433(2) 0.0273(10) Uani 1 1 d . . .
C76 C 0.3449(6) 0.36844(12) -0.0139(2) 0.0294(10) Uani 1 1 d . . .
H76 H 0.295569 0.378962 -0.050898 0.035 Uiso 1 1 calc R U .
C77 C 0.7252(16) 0.250000 1.2056(6) 0.100(6) Uani 1 2 d S T P
H77 H 0.650792 0.249999 1.236843 0.120 Uiso 0.5 2 calc R U P
C78 C 0.712(4) 0.250000 0.7049(9) 0.205(17) Uani 1 2 d S T P
H78 H 0.822554 0.250000 0.724132 0.246 Uiso 0.5 2 calc R U P
C79 C 0.1713(18) 0.250000 0.6955(7) 0.082(4) Uani 1 2 d S T P
H79 H 0.266033 0.250000 0.674479 0.098 Uiso 0.5 2 calc R U P
C80 C 0.262(2) 0.250000 0.2494(9) 0.101(5) Uani 1 2 d S T P
H80 H 0.163235 0.250000 0.267378 0.121 Uiso 0.5 2 calc R U P
C81 C 0.4516(8) 0.44948(16) 0.5948(3) 0.0470(15) Uani 1 1 d . . .
H81 H 0.406647 0.453474 0.634351 0.056 Uiso 1 1 calc R U .
C82 C 0.5848(7) 0.50684(13) 0.2185(3) 0.0367(12) Uani 1 1 d . . .
H82 H 0.491954 0.493060 0.222054 0.044 Uiso 1 1 calc R U .
C83 C 0.0408(12) 0.5357(3) 0.1965(4) 0.090(3) Uani 1 1 d . . .
H83 H -0.070529 0.531235 0.198566 0.108 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
Cl Cl 0.3639 0.7018
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
C C 0.0181 0.0091
;
International Tables for Crystallography
(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
C5 N1 C5 117.0(6) . 4_565
C6 N2 C6 116.8(7) . 4_565
C1 N3 C11 120.2(5) . .
C1 N3 C17 120.4(4) . .
C11 N3 C17 118.1(4) . .
C27 N4 C27 116.6(7) 4_565 .
C28 N5 C28 116.4(8) . 4_565
C23 N6 C33 120.1(4) . .
C23 N6 C20 120.2(4) . .
C33 N6 C20 118.4(4) . .
C48 N7 C41 120.6(4) . .
C48 N7 C42 119.8(5) . .
C41 N7 C42 119.5(4) . .
C52 N8 C71 117.2(4) . .
C72 N9 C53 116.6(4) . .
C67 N10 C60 120.4(4) . .
C67 N10 C61 119.2(4) . .
C60 N10 C61 118.3(4) . .
C10 C1 N3 121.6(5) . .
C10 C1 C2 118.6(5) . .
N3 C1 C2 119.8(5) . .
C3 C2 C1 120.9(5) . .
C3 C2 H2 119.6 . .
C1 C2 H2 119.6 . .
C2 C3 C4 121.2(5) . .
C2 C3 H3 119.4 . .
C4 C3 H3 119.4 . .
C3 C4 C9 118.8(5) . .
C3 C4 C5 121.5(5) . .
C9 C4 C5 119.7(5) . .
N1 C5 C6 121.8(5) . .
N1 C5 C4 118.5(5) . .
C6 C5 C4 119.6(5) . .
N2 C6 C5 121.2(5) . .
N2 C6 C7 120.1(5) . .
C5 C6 C7 118.7(5) . .
C8 C7 C6 120.8(5) . .
C8 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
C7 C8 C9 122.6(5) . .
C7 C8 H8 118.7 . .
C9 C8 H8 118.7 . .
C10 C9 C4 119.3(5) . .
C10 C9 C8 122.2(5) . .
C4 C9 C8 118.4(5) . .
C1 C10 C9 121.1(5) . .
C1 C10 H10 119.4 . .
C9 C10 H10 119.4 . .
C12 C11 C16 119.6(6) . .
C12 C11 N3 121.6(6) . .
C16 C11 N3 118.7(6) . .
C11 C12 C13 119.6(8) . .
C11 C12 H12 120.2 . .
C13 C12 H12 120.2 . .
C14 C13 C12 118.8(9) . .
C14 C13 H13 120.6 . .
C12 C13 H13 120.6 . .
C15 C14 C13 121.5(7) . .
C15 C14 H14 119.2 . .
C13 C14 H14 119.2 . .
C14 C15 C16 120.6(9) . .
C14 C15 H15 119.7 . .
C16 C15 H15 119.7 . .
C15 C16 C11 119.9(8) . .
C15 C16 H16 120.0 . .
C11 C16 H16 120.0 . .
C18 C17 C22 118.9(5) . .
C18 C17 N3 120.8(5) . .
C22 C17 N3 120.3(5) . .
C17 C18 C19 121.3(5) . .
C17 C18 H18 119.3 . .
C19 C18 H18 119.3 . .
C18 C19 C20 119.4(5) . .
C18 C19 H19 120.3 . .
C20 C19 H19 120.3 . .
C21 C20 C19 119.2(5) . .
C21 C20 N6 120.1(5) . .
C19 C20 N6 120.6(5) . .
C22 C21 C20 121.0(5) . .
C22 C21 H21 119.5 . .
C20 C21 H21 119.5 . .
C21 C22 C17 120.1(5) . .
C21 C22 H22 119.9 . .
C17 C22 H22 119.9 . .
C32 C23 N6 121.1(5) . .
C32 C23 C24 119.5(5) . .
N6 C23 C24 119.5(5) . .
C25 C24 C23 120.2(5) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C24 C25 C26 121.1(5) . .
C24 C25 H25 119.4 . .
C26 C25 H25 119.4 . .
C25 C26 C31 119.5(5) . .
C25 C26 C27 121.2(5) . .
C31 C26 C27 119.3(5) . .
N4 C27 C28 121.9(5) . .
N4 C27 C26 118.5(5) . .
C28 C27 C26 119.6(5) . .
N5 C28 C27 121.6(5) . .
N5 C28 C29 119.3(6) . .
C27 C28 C29 118.9(5) . .
C30 C29 C28 120.8(6) . .
C30 C29 H29 119.6 . .
C28 C29 H29 119.6 . .
C29 C30 C31 122.4(6) . .
C29 C30 H30 118.8 . .
C31 C30 H30 118.8 . .
C32 C31 C26 118.5(5) . .
C32 C31 C30 122.6(5) . .
C26 C31 C30 118.9(5) . .
C23 C32 C31 121.2(5) . .
C23 C32 H32 119.4 . .
C31 C32 H32 119.4 . .
C34 C33 C38 119.3(5) . .
C34 C33 N6 120.6(5) . .
C38 C33 N6 120.1(5) . .
C33 C34 C35 120.7(5) . .
C33 C34 H34 119.6 . .
C35 C34 H34 119.6 . .
C36 C35 C34 119.8(5) . .
C36 C35 H35 120.1 . .
C34 C35 H35 120.1 . .
C37 C36 C35 119.6(5) . .
C37 C36 H36 120.2 . .
C35 C36 H36 120.2 . .
C36 C37 C38 121.3(5) . .
C36 C37 H37 119.4 . .
C38 C37 H37 119.4 . .
C37 C38 C33 119.2(5) . .
C37 C38 H38 120.4 . .
C33 C38 H38 120.4 . .
C39 C39 C41 120.4(3) 4_565 .
C39 C39 H39 119.8 4_565 .
C41 C39 H39 119.8 . .
C40 C40 C41 120.6(3) 4_565 .
C40 C40 H40 119.7 4_565 .
C41 C40 H40 119.7 . .
C40 C41 C39 119.1(5) . .
C40 C41 N7 120.3(5) . .
C39 C41 N7 120.7(5) . .
C43 C42 C47 120.8(6) . .
C43 C42 N7 120.0(6) . .
C47 C42 N7 119.2(6) . .
C42 C43 C44 119.3(7) . .
C42 C43 H43 120.4 . .
C44 C43 H43 120.4 . .
C45 C44 C43 119.4(7) . .
C45 C44 H44 120.3 . .
C43 C44 H44 120.3 . .
C46 C45 C44 121.3(7) . .
C46 C45 H45 119.4 . .
C44 C45 H45 119.4 . .
C45 C46 C47 119.8(8) . .
C45 C46 H46 120.1 . .
C47 C46 H46 120.1 . .
C42 C47 C46 119.5(7) . .
C42 C47 H47 120.3 . .
C46 C47 H47 120.3 . .
C57 C48 N7 121.9(5) . .
C57 C48 C49 119.4(5) . .
N7 C48 C49 118.7(5) . .
C50 C49 C48 120.3(5) . .
C50 C49 H49 119.8 . .
C48 C49 H49 119.8 . .
C49 C50 C51 120.8(5) . .
C49 C50 H50 119.6 . .
C51 C50 H50 119.6 . .
C50 C51 C56 118.7(5) . .
C50 C51 C52 121.5(4) . .
C56 C51 C52 119.8(5) . .
N8 C52 C53 121.2(5) . .
N8 C52 C51 118.4(4) . .
C53 C52 C51 120.4(4) . .
N9 C53 C52 121.7(5) . .
N9 C53 C54 120.5(5) . .
C52 C53 C54 117.8(5) . .
C55 C54 C53 122.1(5) . .
C55 C54 H54 118.9 . .
C53 C54 H54 118.9 . .
C54 C55 C56 121.6(5) . .
C54 C55 H55 119.2 . .
C56 C55 H55 119.2 . .
C57 C56 C51 119.7(5) . .
C57 C56 C55 122.0(5) . .
C51 C56 C55 118.3(5) . .
C48 C57 C56 121.0(5) . .
C48 C57 H57 119.5 . .
C56 C57 H57 119.5 . .
C60 C58 C58 120.6(3) . 4_565
C60 C58 H58 119.7 . .
C58 C58 H58 119.7 4_565 .
C59 C59 C60 120.0(3) 4_565 .
C59 C59 H59 120.0 4_565 .
C60 C59 H59 120.0 . .
C58 C60 C59 119.4(5) . .
C58 C60 N10 121.6(5) . .
C59 C60 N10 119.0(5) . .
C66 C61 C62 119.6(5) . .
C66 C61 N10 120.5(5) . .
C62 C61 N10 119.9(5) . .
C61 C62 C63 120.0(7) . .
C61 C62 H62 120.0 . .
C63 C62 H62 120.0 . .
C64 C63 C62 120.2(6) . .
C64 C63 H63 119.9 . .
C62 C63 H63 119.9 . .
C65 C64 C63 119.3(6) . .
C65 C64 H64 120.4 . .
C63 C64 H64 120.4 . .
C64 C65 C66 120.5(7) . .
C64 C65 H65 119.8 . .
C66 C65 H65 119.8 . .
C61 C66 C65 120.5(6) . .
C61 C66 H66 119.8 . .
C65 C66 H66 119.8 . .
C76 C67 N10 121.2(4) . .
C76 C67 C68 118.9(5) . .
N10 C67 C68 119.9(4) . .
C69 C68 C67 120.8(5) . .
C69 C68 H68 119.6 . .
C67 C68 H68 119.6 . .
C68 C69 C70 120.9(4) . .
C68 C69 H69 119.6 . .
C70 C69 H69 119.6 . .
C69 C70 C75 119.0(4) . .
C69 C70 C71 121.8(4) . .
C75 C70 C71 119.3(4) . .
N8 C71 C72 121.0(4) . .
N8 C71 C70 118.3(4) . .
C72 C71 C70 120.7(4) . .
N9 C72 C71 122.3(4) . .
N9 C72 C73 119.5(4) . .
C71 C72 C73 118.1(4) . .
C74 C73 C72 121.3(5) . .
C74 C73 H73 119.3 . .
C72 C73 H73 119.3 . .
C73 C74 C75 121.9(5) . .
C73 C74 H74 119.0 . .
C75 C74 H74 119.0 . .
C76 C75 C70 119.7(4) . .
C76 C75 C74 121.6(4) . .
C70 C75 C74 118.6(4) . .
C67 C76 C75 120.7(4) . .
C67 C76 H76 119.6 . .
C75 C76 H76 119.6 . .
Cl2 C77 Cl1 105.5(5) . 4_565
Cl2 C77 Cl1 105.5(5) . .
Cl1 C77 Cl1 112.4(8) 4_565 .
Cl2 C77 H77 111.1 . .
Cl1 C77 H77 111.1 4_565 .
Cl1 C77 H77 111.1 . .
Cl3 C78 Cl4 104.9(8) . 4_565
Cl3 C78 Cl4 104.9(8) . .
Cl4 C78 Cl4 87.8(14) 4_565 .
Cl3 C78 H78 118.1 . .
Cl4 C78 H78 118.1 4_565 .
Cl4 C78 H78 118.1 . .
Cl5 C79 Cl6 109.4(6) . 4_565
Cl5 C79 Cl6 109.4(6) . .
Cl6 C79 Cl6 114.8(8) 4_565 .
Cl5 C79 H79 107.6 . .
Cl6 C79 H79 107.6 4_565 .
Cl6 C79 H79 107.6 . .
Cl7 C80 Cl8 102.4(8) . 4_565
Cl7 C80 Cl8 102.4(8) . .
Cl8 C80 Cl8 118.3(12) 4_565 .
Cl7 C80 H80 111.0 . .
Cl8 C80 H80 111.0 4_565 .
Cl8 C80 H80 111.0 . .
Cl11 C81 Cl10 110.6(4) . .
Cl11 C81 Cl9 110.3(4) . .
Cl10 C81 Cl9 110.0(3) . .
Cl11 C81 H81 108.6 . .
Cl10 C81 H81 108.6 . .
Cl9 C81 H81 108.6 . .
Cl14 C82 Cl12 109.8(3) . .
Cl14 C82 Cl13 109.8(3) . .
Cl12 C82 Cl13 110.4(3) . .
Cl14 C82 H82 108.9 . .
Cl12 C82 H82 108.9 . .
Cl13 C82 H82 108.9 . .
Cl17 C83 Cl15 116.2(6) . .
Cl17 C83 Cl16 101.3(6) . .
Cl15 C83 Cl16 103.8(6) . .
Cl17 C83 H83 111.6 . .
Cl15 C83 H83 111.6 . .
Cl16 C83 H83 111.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C77 1.826(9) .
Cl2 C77 1.705(14) .
Cl3 C78 1.471(18) .
Cl4 C78 2.11(3) .
Cl5 C79 1.722(15) .
Cl6 C79 1.729(8) .
Cl7 C80 1.57(2) .
Cl8 C80 1.744(11) .
Cl9 C81 1.761(7) .
Cl10 C81 1.756(7) .
Cl11 C81 1.742(7) .
Cl12 C82 1.764(6) .
Cl13 C82 1.768(6) .
Cl14 C82 1.760(6) .
Cl15 C83 1.707(9) .
Cl16 C83 1.910(14) .
Cl17 C83 1.685(10) .
N1 C5 1.336(6) .
N1 C5 1.336(6) 4_565
N2 C6 1.346(7) .
N2 C6 1.346(7) 4_565
N3 C1 1.411(7) .
N3 C11 1.421(7) .
N3 C17 1.426(7) .
N4 C27 1.337(6) 4_565
N4 C27 1.337(6) .
N5 C28 1.343(7) .
N5 C28 1.343(7) 4_565
N6 C23 1.410(7) .
N6 C33 1.426(6) .
N6 C20 1.430(7) .
N7 C48 1.412(7) .
N7 C41 1.425(7) .
N7 C42 1.437(7) .
N8 C52 1.342(6) .
N8 C71 1.347(6) .
N9 C72 1.333(6) .
N9 C53 1.345(7) .
N10 C67 1.401(6) .
N10 C60 1.432(6) .
N10 C61 1.438(7) .
C1 C10 1.385(8) .
C1 C2 1.419(7) .
C2 C3 1.354(7) .
C2 H2 0.9500 .
C3 C4 1.406(7) .
C3 H3 0.9500 .
C4 C9 1.415(7) .
C4 C5 1.447(7) .
C5 C6 1.434(7) .
C6 C7 1.447(8) .
C7 C8 1.335(9) .
C7 H7 0.9500 .
C8 C9 1.449(8) .
C8 H8 0.9500 .
C9 C10 1.402(8) .
C10 H10 0.9500 .
C11 C12 1.375(10) .
C11 C16 1.399(9) .
C12 C13 1.402(10) .
C12 H12 0.9500 .
C13 C14 1.393(15) .
C13 H13 0.9500 .
C14 C15 1.328(15) .
C14 H14 0.9500 .
C15 C16 1.377(10) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C18 1.382(8) .
C17 C22 1.398(8) .
C18 C19 1.393(8) .
C18 H18 0.9500 .
C19 C20 1.400(8) .
C19 H19 0.9500 .
C20 C21 1.386(7) .
C21 C22 1.385(8) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C32 1.372(8) .
C23 C24 1.415(7) .
C24 C25 1.368(7) .
C24 H24 0.9500 .
C25 C26 1.392(8) .
C25 H25 0.9500 .
C26 C31 1.420(7) .
C26 C27 1.453(7) .
C27 C28 1.420(8) .
C28 C29 1.442(8) .
C29 C30 1.350(9) .
C29 H29 0.9500 .
C30 C31 1.425(9) .
C30 H30 0.9500 .
C31 C32 1.411(8) .
C32 H32 0.9500 .
C33 C34 1.390(8) .
C33 C38 1.406(7) .
C34 C35 1.392(8) .
C34 H34 0.9500 .
C35 C36 1.388(8) .
C35 H35 0.9500 .
C36 C37 1.385(9) .
C36 H36 0.9500 .
C37 C38 1.387(8) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 C39 1.390(12) 4_565
C39 C41 1.395(8) .
C39 H39 0.9500 .
C40 C40 1.387(12) 4_565
C40 C41 1.390(8) .
C40 H40 0.9500 .
C42 C43 1.379(8) .
C42 C47 1.384(10) .
C43 C44 1.411(9) .
C43 H43 0.9500 .
C44 C45 1.376(12) .
C44 H44 0.9500 .
C45 C46 1.368(12) .
C45 H45 0.9500 .
C46 C47 1.401(10) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C48 C57 1.376(8) .
C48 C49 1.418(7) .
C49 C50 1.378(7) .
C49 H49 0.9500 .
C50 C51 1.409(7) .
C50 H50 0.9500 .
C51 C56 1.418(7) .
C51 C52 1.437(7) .
C52 C53 1.428(7) .
C53 C54 1.441(7) .
C54 C55 1.338(8) .
C54 H54 0.9500 .
C55 C56 1.452(8) .
C55 H55 0.9500 .
C56 C57 1.402(8) .
C57 H57 0.9500 .
C58 C60 1.372(8) .
C58 C58 1.401(10) 4_565
C58 H58 0.9500 .
C59 C59 1.395(10) 4_565
C59 C60 1.401(8) .
C59 H59 0.9500 .
C61 C66 1.371(9) .
C61 C62 1.378(8) .
C62 C63 1.394(9) .
C62 H62 0.9500 .
C63 C64 1.385(11) .
C63 H63 0.9500 .
C64 C65 1.372(10) .
C64 H64 0.9500 .
C65 C66 1.390(9) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 C76 1.394(7) .
C67 C68 1.416(7) .
C68 C69 1.368(7) .
C68 H68 0.9500 .
C69 C70 1.402(7) .
C69 H69 0.9500 .
C70 C75 1.419(6) .
C70 C71 1.447(6) .
C71 C72 1.425(7) .
C72 C73 1.446(7) .
C73 C74 1.350(7) .
C73 H73 0.9500 .
C74 C75 1.450(7) .
C74 H74 0.9500 .
C75 C76 1.396(7) .
C76 H76 0.9500 .
C77 H77 1.0000 .
C78 H78 1.0000 .
C79 H79 1.0000 .
C80 H80 1.0000 .
C81 H81 1.0000 .
C82 H82 1.0000 .
C83 H83 1.0000 .
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
C11 N3 C1 C10 -33.5(8) .
C17 N3 C1 C10 159.4(5) .
C11 N3 C1 C2 144.3(5) .
C17 N3 C1 C2 -22.8(8) .
C10 C1 C2 C3 -1.5(9) .
N3 C1 C2 C3 -179.4(5) .
C1 C2 C3 C4 1.9(9) .
C2 C3 C4 C9 -0.2(8) .
C2 C3 C4 C5 178.4(5) .
C5 N1 C5 C6 -1.0(10) 4_565
C5 N1 C5 C4 177.6(4) 4_565
C3 C4 C5 N1 7.0(8) .
C9 C4 C5 N1 -174.5(6) .
C3 C4 C5 C6 -174.5(5) .
C9 C4 C5 C6 4.1(8) .
C6 N2 C6 C5 3.4(11) 4_565
C6 N2 C6 C7 -174.6(5) 4_565
N1 C5 C6 N2 -1.3(9) .
C4 C5 C6 N2 -179.8(6) .
N1 C5 C6 C7 176.8(6) .
C4 C5 C6 C7 -1.7(8) .
N2 C6 C7 C8 175.6(7) .
C5 C6 C7 C8 -2.4(9) .
C6 C7 C8 C9 4.2(10) .
C3 C4 C9 C10 -1.8(8) .
C5 C4 C9 C10 179.6(5) .
C3 C4 C9 C8 176.2(5) .
C5 C4 C9 C8 -2.4(8) .
C7 C8 C9 C10 176.1(6) .
C7 C8 C9 C4 -1.8(9) .
N3 C1 C10 C9 177.4(5) .
C2 C1 C10 C9 -0.5(9) .
C4 C9 C10 C1 2.1(9) .
C8 C9 C10 C1 -175.8(6) .
C1 N3 C11 C12 -44.6(8) .
C17 N3 C11 C12 122.8(6) .
C1 N3 C11 C16 140.4(6) .
C17 N3 C11 C16 -52.2(7) .
C16 C11 C12 C13 -0.9(9) .
N3 C11 C12 C13 -175.9(6) .
C11 C12 C13 C14 1.1(10) .
C12 C13 C14 C15 -1.1(11) .
C13 C14 C15 C16 0.8(11) .
C14 C15 C16 C11 -0.6(10) .
C12 C11 C16 C15 0.7(9) .
N3 C11 C16 C15 175.7(5) .
C1 N3 C17 C18 132.0(5) .
C11 N3 C17 C18 -35.3(7) .
C1 N3 C17 C22 -47.6(7) .
C11 N3 C17 C22 145.1(5) .
C22 C17 C18 C19 0.1(8) .
N3 C17 C18 C19 -179.5(5) .
C17 C18 C19 C20 0.3(8) .
C18 C19 C20 C21 -0.4(7) .
C18 C19 C20 N6 178.6(4) .
C23 N6 C20 C21 45.8(7) .
C33 N6 C20 C21 -147.3(5) .
C23 N6 C20 C19 -133.2(5) .
C33 N6 C20 C19 33.7(7) .
C19 C20 C21 C22 0.1(7) .
N6 C20 C21 C22 -178.9(4) .
C20 C21 C22 C17 0.3(7) .
C18 C17 C22 C21 -0.4(7) .
N3 C17 C22 C21 179.2(4) .
C33 N6 C23 C32 38.8(8) .
C20 N6 C23 C32 -154.5(5) .
C33 N6 C23 C24 -140.3(5) .
C20 N6 C23 C24 26.4(8) .
C32 C23 C24 C25 0.7(9) .
N6 C23 C24 C25 179.9(5) .
C23 C24 C25 C26 -1.3(9) .
C24 C25 C26 C31 0.4(9) .
C24 C25 C26 C27 -179.9(6) .
C27 N4 C27 C28 3.2(12) 4_565
C27 N4 C27 C26 -176.8(4) 4_565
C25 C26 C27 N4 -4.1(9) .
C31 C26 C27 N4 175.6(6) .
C25 C26 C27 C28 175.9(6) .
C31 C26 C27 C28 -4.4(9) .
C28 N5 C28 C27 -0.3(14) 4_565
C28 N5 C28 C29 175.9(6) 4_565
N4 C27 C28 N5 -1.5(12) .
C26 C27 C28 N5 178.5(7) .
N4 C27 C28 C29 -177.8(7) .
C26 C27 C28 C29 2.2(10) .
N5 C28 C29 C30 -175.4(8) .
C27 C28 C29 C30 1.0(12) .
C28 C29 C30 C31 -2.1(12) .
C25 C26 C31 C32 1.1(9) .
C27 C26 C31 C32 -178.6(5) .
C25 C26 C31 C30 -176.9(6) .
C27 C26 C31 C30 3.3(9) .
C29 C30 C31 C32 -178.1(7) .
C29 C30 C31 C26 -0.1(11) .
N6 C23 C32 C31 -178.3(5) .
C24 C23 C32 C31 0.8(9) .
C26 C31 C32 C23 -1.7(9) .
C30 C31 C32 C23 176.3(6) .
C23 N6 C33 C34 39.8(8) .
C20 N6 C33 C34 -127.1(6) .
C23 N6 C33 C38 -140.2(5) .
C20 N6 C33 C38 52.9(7) .
C38 C33 C34 C35 -1.8(9) .
N6 C33 C34 C35 178.2(6) .
C33 C34 C35 C36 0.5(10) .
C34 C35 C36 C37 0.7(10) .
C35 C36 C37 C38 -0.8(9) .
C36 C37 C38 C33 -0.5(9) .
C34 C33 C38 C37 1.8(9) .
N6 C33 C38 C37 -178.2(5) .
C40 C40 C41 C39 0.9(6) 4_565
C40 C40 C41 N7 -179.2(3) 4_565
C39 C39 C41 C40 -0.9(6) 4_565
C39 C39 C41 N7 179.2(3) 4_565
C48 N7 C41 C40 134.6(6) .
C42 N7 C41 C40 -41.0(8) .
C48 N7 C41 C39 -45.6(8) .
C42 N7 C41 C39 138.8(6) .
C48 N7 C42 C43 126.5(6) .
C41 N7 C42 C43 -57.8(8) .
C48 N7 C42 C47 -54.4(8) .
C41 N7 C42 C47 121.3(7) .
C47 C42 C43 C44 -1.8(10) .
N7 C42 C43 C44 177.2(6) .
C42 C43 C44 C45 1.5(10) .
C43 C44 C45 C46 -0.2(11) .
C44 C45 C46 C47 -0.9(12) .
C43 C42 C47 C46 0.8(11) .
N7 C42 C47 C46 -178.3(6) .
C45 C46 C47 C42 0.6(12) .
C41 N7 C48 C57 156.5(6) .
C42 N7 C48 C57 -27.9(8) .
C41 N7 C48 C49 -24.4(8) .
C42 N7 C48 C49 151.2(6) .
C57 C48 C49 C50 -2.2(9) .
N7 C48 C49 C50 178.6(5) .
C48 C49 C50 C51 2.0(9) .
C49 C50 C51 C56 -0.1(8) .
C49 C50 C51 C52 179.5(5) .
C71 N8 C52 C53 -0.4(7) .
C71 N8 C52 C51 176.5(4) .
C50 C51 C52 N8 4.0(8) .
C56 C51 C52 N8 -176.4(5) .
C50 C51 C52 C53 -179.0(5) .
C56 C51 C52 C53 0.6(8) .
C72 N9 C53 C52 3.2(7) .
C72 N9 C53 C54 -176.8(5) .
N8 C52 C53 N9 -1.4(8) .
C51 C52 C53 N9 -178.2(5) .
N8 C52 C53 C54 178.6(5) .
C51 C52 C53 C54 1.8(7) .
N9 C53 C54 C55 176.8(5) .
C52 C53 C54 C55 -3.2(8) .
C53 C54 C55 C56 2.1(9) .
C50 C51 C56 C57 -1.6(8) .
C52 C51 C56 C57 178.7(5) .
C50 C51 C56 C55 177.9(5) .
C52 C51 C56 C55 -1.7(8) .
C54 C55 C56 C57 179.9(6) .
C54 C55 C56 C51 0.4(8) .
N7 C48 C57 C56 179.6(5) .
C49 C48 C57 C56 0.5(9) .
C51 C56 C57 C48 1.4(8) .
C55 C56 C57 C48 -178.1(5) .
C58 C58 C60 C59 -0.4(6) 4_565
C58 C58 C60 N10 179.2(3) 4_565
C59 C59 C60 C58 0.4(6) 4_565
C59 C59 C60 N10 -179.2(3) 4_565
C67 N10 C60 C58 -127.6(6) .
C61 N10 C60 C58 35.8(7) .
C67 N10 C60 C59 52.0(7) .
C61 N10 C60 C59 -144.6(5) .
C67 N10 C61 C66 45.3(8) .
C60 N10 C61 C66 -118.4(6) .
C67 N10 C61 C62 -135.8(6) .
C60 N10 C61 C62 60.6(8) .
C66 C61 C62 C63 0.5(10) .
N10 C61 C62 C63 -178.5(6) .
C61 C62 C63 C64 -0.1(11) .
C62 C63 C64 C65 -0.6(11) .
C63 C64 C65 C66 1.0(11) .
C62 C61 C66 C65 -0.2(9) .
N10 C61 C66 C65 178.8(5) .
C64 C65 C66 C61 -0.6(10) .
C60 N10 C67 C76 -156.8(5) .
C61 N10 C67 C76 39.9(8) .
C60 N10 C67 C68 23.7(8) .
C61 N10 C67 C68 -139.6(5) .
C76 C67 C68 C69 -0.1(8) .
N10 C67 C68 C69 179.3(5) .
C67 C68 C69 C70 -1.4(8) .
C68 C69 C70 C75 1.8(8) .
C68 C69 C70 C71 179.8(5) .
C52 N8 C71 C72 0.3(7) .
C52 N8 C71 C70 -177.7(4) .
C69 C70 C71 N8 -2.2(7) .
C75 C70 C71 N8 175.7(4) .
C69 C70 C71 C72 179.8(5) .
C75 C70 C71 C72 -2.2(7) .
C53 N9 C72 C71 -3.3(7) .
C53 N9 C72 C73 174.8(5) .
N8 C71 C72 N9 1.7(8) .
C70 C71 C72 N9 179.6(5) .
N8 C71 C72 C73 -176.5(5) .
C70 C71 C72 C73 1.5(7) .
N9 C72 C73 C74 -177.6(5) .
C71 C72 C73 C74 0.6(8) .
C72 C73 C74 C75 -1.9(8) .
C69 C70 C75 C76 -0.7(7) .
C71 C70 C75 C76 -178.7(5) .
C69 C70 C75 C74 179.0(5) .
C71 C70 C75 C74 1.0(7) .
C73 C74 C75 C76 -179.2(5) .
C73 C74 C75 C70 1.0(8) .
N10 C67 C76 C75 -178.2(5) .
C68 C67 C76 C75 1.2(8) .
C70 C75 C76 C67 -0.8(8) .
C74 C75 C76 C67 179.5(5) .
