####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_global
_audit_creation_date             2018-04-25
_audit_creation_method           'by CrystalStructure 4.2.5'
_audit_update_record             ?

#==============================================================================
# PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic    ?
_journal_date_from_coeditor      ?
_journal_date_accepted           ?
_journal_coeditor_code           ?

#==============================================================================
# SUBMISSION DETAILS

_publ_contact_author_name        'ENTER NAME'
_publ_contact_author_email       'ENTER EMAIL ADDRESS'
_publ_contact_author_fax         'ENTER FAX NUMBER'
_publ_contact_author_phone       'ENTER PHONE NUMBER'
_publ_contact_letter             
;
    ENTER TEXT OF LETTER
;
_publ_requested_journal          'ENTER JOURNAL NAME HERE'
_publ_requested_category         'CHOOSE FI FM FO CI CM CO or AD'
_publ_requested_coeditor_name    ?

#==============================================================================
# TITLE AND AUTHOR LIST

_publ_section_title              
;
    ENTER SECTION TITLE
;
_publ_section_title_footnote     
;
    ENTER FOOTNOTE TO TITLE OF PAPER
;
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
' FIRST AUTHORS NAME '
;
  FIRST AUTHORS FOOTNOTES
;
;
  FIRST AUTHORS ADDRESS
;
_publ_section_synopsis           
;
    ENTER SYNOPSIS
;

#==============================================================================
# TEXT

_publ_section_abstract           
;
    ENTER ABSTRACT
;
_publ_section_comment            
;
    ENTER TEXT
;
_publ_section_references         
;
    ENTER OTHER REFERENCES

    Rigaku (2017). CrystalStructure. Version 4.2.5. 
    Rigaku Corporation, Tokyo, Japan.

    Sheldrick, G. M. (2014). Acta Cryst. (2014). A70, C1437.
    SHELXT Version 2014/5

    Sheldrick, G.M. (2008) SHELXL Version 2018/1, Acta Cryst. A64, 112-122.

    Rigaku Oxford Diffraction (2015), CrysAlisPro. version 1.171.39.20a.
    Rigaku Corporation, Tokyo, Japan

;
_publ_section_figure_captions    
;
    ENTER FIGURE CAPTIONS
;
_publ_section_exptl_prep         
;
    ENTER COMPOUND PREPARATION DETAILS
;
_publ_section_exptl_refinement   
;
    ENTER SPECIAL DETAILS OF THE REFINEMENT
;

#==============================================================================
data_CHCl3
# Added during the CSD deposition process: Thursday 01 August 2019 01:07 PM
# end Validation Reply Form

_database_code_depnum_ccdc_archive 'CCDC 1944734'
loop_
_audit_author_name
_audit_author_address
'Youhei Takeda'
;Osaka University
Japan
;
_audit_update_record             
;
2019-08-01 deposited with the CCDC.	2019-08-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT097_CHCl3               
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       4.07 eA-3
RESPONSE: Such a large reported max. (Positive) residual density was caused by the disorder of CHCl3 solvent molecules that fill in the voids.
;
_vrf_DIFMN02_CHCl3               
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
RESPONSE: Such a minimum difference density was caused by the disorder of CHCl3 solvent molecules that fill in the voids.
;
_vrf_PLAT098_CHCl3               
;
PROBLEM: Large Reported Min.  (Negative) Residual Density      -1.87 eA-3
RESPONSE: Such a large reported min. (negative) residual density was caused by the disorder of CHCl3 solvent molecules that fill in the voids.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C81 H53 Cl15 N8'
_chemical_formula_moiety         'C81 H53 Cl15 N8'
_chemical_formula_weight         1670.16
_chemical_melting_point          840

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
_space_group_IT_number           11
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
#------------------------------------------------------------------------------
_cell_length_a                   8.76533(10)
_cell_length_b                   40.6863(4)
_cell_length_c                   21.4744(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.1999(10)
_cell_angle_gamma                90.0000
_cell_volume                     7580.09(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19344
_cell_measurement_theta_min      4.16
_cell_measurement_theta_max      74.03
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3400.00
_exptl_absorpt_coefficient_mu    5.398
_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_absorpt_correction_T_min  0.499
_exptl_absorpt_correction_T_max  0.763

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            48472
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_theta_max         74.462
_diffrn_reflns_theta_min         3.866
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             15336
_reflns_number_gt                11990
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.1104
_refine_ls_wR_factor_ref         0.3274
_refine_ls_wR_factor_gt          0.3106
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         15336
_refine_ls_number_parameters     955
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1866P)²+32.7515P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         4.07
_refine_diff_density_min         -1.87
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.8423(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 . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/1 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 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_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
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_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
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) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.








#==============================================================================
#     End of CIF
#==============================================================================



_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
_exptl_crystal_preparation       Luminescent,Luminescent


