# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_a20150480_mac1
_database_code_depnum_ccdc_archive 'CCDC 1850666'
_audit_update_record             
;
2018-07-29 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;

_audit_creation_date             2016-11-16T12:27:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C102 H96 N12 O10'
_chemical_formula_sum            'C50 H46 N6 O6'
_chemical_formula_weight         826.93
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.3930(4)
_cell_length_b                   12.1248(3)
_cell_length_c                   20.3969(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.964(2)
_cell_angle_gamma                90
_cell_volume                     4024.23(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    6146
_cell_measurement_theta_min      3.634
_cell_measurement_theta_max      76.152
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2316
_exptl_crystal_size_mid          0.1637
_exptl_crystal_size_min          0.0774
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1744
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -7 -2 0.0737
-3 -8 0 0.0907
1 0 13 0.0426
-1 0 -13 0.0348
8 5 -1 0.0927
-5 7 2 0.09
-8 -5 1 0.0916


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
        (compiled Dec  3 2012,18:21:49)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_T_max  0.947

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Nova (Cu) X-ray micro-source'
_diffrn_radiation_monochromator  'Multilayer optics'
_diffrn_source_voltage           50
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_radiation_probe          x-ray
_diffrn_detector_area_resol_mean 5.2012
_diffrn_orient_matrix_ub_11      -0.0934808
_diffrn_orient_matrix_ub_12      0.0071931
_diffrn_orient_matrix_ub_13      0.0017511
_diffrn_orient_matrix_ub_21      -0.013129
_diffrn_orient_matrix_ub_22      0.0100305
_diffrn_orient_matrix_ub_23      -0.075791
_diffrn_orient_matrix_ub_31      -0.0064084
_diffrn_orient_matrix_ub_32      -0.1266157
_diffrn_orient_matrix_ub_33      -0.005897
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0921
_diffrn_reflns_number            33170
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.716
_diffrn_reflns_theta_max         70
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1

_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_number_total             7626
_reflns_number_gt                5597
_reflns_threshold_expression     'I > 2σ(I)'

_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -98.00  -51.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9506  125.0000    0.0000 47

#__ type_ start__ end____ width___ exp.time_
  2 omega  -67.00   22.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9506   37.0000 -120.0000 89

#__ type_ start__ end____ width___ exp.time_
  3 omega -111.00  -16.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9506  -37.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
  4 omega   75.00  106.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000 -150.0000 31

#__ type_ start__ end____ width___ exp.time_
  5 omega   86.00  148.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000   60.0000 62

#__ type_ start__ end____ width___ exp.time_
  6 omega   37.00  114.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000  -30.0000 77

#__ type_ start__ end____ width___ exp.time_
  7 omega   35.00   69.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -60.0000 34

#__ type_ start__ end____ width___ exp.time_
  8 omega   47.00   76.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -180.0000 29

#__ type_ start__ end____ width___ exp.time_
  9 omega   84.00  148.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000  150.0000 64

#__ type_ start__ end____ width___ exp.time_
 10 omega   39.00   66.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 11 omega   35.00   69.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   30.0000 34

#__ type_ start__ end____ width___ exp.time_
 12 omega   48.00   94.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000    0.0000 46

#__ type_ start__ end____ width___ exp.time_
 13 omega   46.00   77.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -90.0000 31

#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00   92.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000   90.0000 54

#__ type_ start__ end____ width___ exp.time_
 15 omega -114.00  -45.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9506  -57.0000  -30.0000 69

#__ type_ start__ end____ width___ exp.time_
 16 omega  -89.00   -3.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9506  125.0000 -150.0000 86

#__ type_ start__ end____ width___ exp.time_
 17 omega  -43.00  -17.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9506  -57.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega  -45.00  -10.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000   61.0000   60.0000 35

#__ type_ start__ end____ width___ exp.time_
 19 omega  -50.00  -24.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000   45.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 20 omega   49.00   75.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 21 omega   38.00  103.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000  150.0000 65

#__ type_ start__ end____ width___ exp.time_
 22 omega  125.00  154.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000 -150.0000 29

#__ type_ start__ end____ width___ exp.time_
 23 omega   43.00   69.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 24 omega   49.00   81.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000 -180.0000 32

#__ type_ start__ end____ width___ exp.time_
 25 omega  100.00  127.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 26 omega   43.00   99.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000  120.0000 56

#__ type_ start__ end____ width___ exp.time_
 27 omega   94.00  122.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000 -150.0000 28

#__ type_ start__ end____ width___ exp.time_
 28 omega   79.00  105.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 29 omega   40.00  116.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000   60.0000 76

#__ type_ start__ end____ width___ exp.time_
 30 omega   40.00   74.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  120.0000 34

#__ type_ start__ end____ width___ exp.time_
 31 omega   34.00  158.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000 -180.0000 124
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_structure_solution    'OLEX2 (Dolomanov et al, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond v.3.2f (Crystal Impact GbR, 2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

 There are two disordered ethanol molecules each in two positions along 
 the structure
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1037P)²+3.3635P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7626
_refine_ls_number_parameters     634
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0718
_refine_ls_wR_factor_ref         0.2125
_refine_ls_wR_factor_gt          0.1884
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.336
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.066

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
O10D O 0.4049(7) 0.1777(8) 0.5236(4) 0.047(2) Uani 0.4 d A 2
H10D H 0.3983 0.2422 0.5371 0.07 Uiso 0.4 calc A 2
O7D O 0.3871(4) 0.1406(5) 0.5099(3) 0.0464(14) Uani 0.6 d B 1
H7D H 0.3651 0.1508 0.5445 0.07 Uiso 0.6 calc B 1
C11D C 0.4432(9) 0.1171(8) 0.5728(4) 0.072(3) Uani 0.4 d A 2
H11A H 0.4993 0.1001 0.5623 0.087 Uiso 0.4 calc A 2
H11B H 0.4136 0.0462 0.5747 0.087 Uiso 0.4 calc A 2
C12D C 0.4501(9) 0.1714(8) 0.6414(3) 0.073(3) Uani 0.4 d A 2
H12A H 0.479 0.242 0.6402 0.11 Uiso 0.4 calc A 2
H12B H 0.4806 0.1227 0.674 0.11 Uiso 0.4 calc A 2
H12C H 0.3949 0.1842 0.6537 0.11 Uiso 0.4 calc A 2
C8D C 0.4585(5) 0.0714(6) 0.5245(4) 0.0636(18) Uani 0.6 d B 1
H8DA H 0.5 0.0896 0.4948 0.076 Uiso 0.6 calc B 1
H8DB H 0.4431 -0.0072 0.518 0.076 Uiso 0.6 calc B 1
C9D C 0.4938(6) 0.0924(9) 0.5972(4) 0.097(3) Uani 0.6 d B 1
H9DA H 0.5252 0.1613 0.6002 0.146 Uiso 0.6 calc B 1
H9DB H 0.5299 0.0311 0.6131 0.146 Uiso 0.6 calc B 1
H9DC H 0.4486 0.098 0.6244 0.146 Uiso 0.6 calc B 1
O44 O 0.3871(3) 0.3944(5) 0.5524(4) 0.0360(16) Uani 0.5 d C 1
O23 O 0.3728(3) 0.3645(4) 0.5609(4) 0.0427(19) Uani 0.5 d C 2
N31 N -0.13448(14) 0.2767(2) 0.36286(12) 0.0332(5) Uani 1 d . .
H31 H -0.1402 0.315 0.3987 0.04 Uiso 1 calc . .
N42 N 0.25927(14) 0.4525(2) 0.51490(12) 0.0310(5) Uani 1 d . .
H42 H 0.2198 0.4996 0.5205 0.037 Uiso 1 calc . .
N50 N 0.25780(14) 0.5735(2) 0.62899(12) 0.0304(5) Uani 1 d . .
O29 O -0.18306(14) 0.2441(2) 0.25562(11) 0.0463(6) Uani 1 d . .
C30 C -0.18787(17) 0.2922(3) 0.30810(15) 0.0338(6) Uani 1 d . .
C32 C -0.06745(18) 0.1976(2) 0.36382(15) 0.0343(6) Uani 1 d . .
H32A H -0.0662 0.1682 0.3187 0.041 Uiso 1 calc . .
H32B H -0.0781 0.1351 0.3928 0.041 Uiso 1 calc . .
C33 C 0.01556(16) 0.2468(2) 0.38788(14) 0.0267(5) Uani 1 d . .
C34 C 0.05264(16) 0.3183(2) 0.34606(13) 0.0247(5) Uani 1 d . .
C35 C 0.01364(18) 0.3463(2) 0.28134(14) 0.0322(6) Uani 1 d . .
H35 H -0.0379 0.3139 0.2659 0.039 Uiso 1 calc . .
C36 C 0.04828(19) 0.4176(3) 0.24153(15) 0.0373(7) Uani 1 d . .
H36 H 0.0208 0.4347 0.199 0.045 Uiso 1 calc . .
C37 C 0.12513(19) 0.4667(3) 0.26308(16) 0.0370(7) Uani 1 d . .
H37 H 0.1489 0.5172 0.2352 0.044 Uiso 1 calc . .
C38 C 0.16497(18) 0.4418(2) 0.32356(15) 0.0321(6) Uani 1 d . .
H38 H 0.217 0.4747 0.3369 0.039 Uiso 1 calc . .
C39 C 0.13135(16) 0.3678(2) 0.36794(13) 0.0248(5) Uani 1 d . .
C40 C 0.17182(16) 0.3412(2) 0.43063(13) 0.0255(5) Uani 1 d . .
C51 C 0.13612(16) 0.2662(2) 0.47166(13) 0.0249(5) Uani 1 d . .
C52 C 0.17776(18) 0.2326(2) 0.53464(14) 0.0318(6) Uani 1 d . .
H52 H 0.232 0.2581 0.548 0.038 Uiso 1 calc . .
C53 C 0.1408(2) 0.1645(2) 0.57566(14) 0.0368(7) Uani 1 d . .
H53 H 0.1691 0.1443 0.6173 0.044 Uiso 1 calc . .
C54 C 0.0609(2) 0.1241(2) 0.55627(16) 0.0386(7) Uani 1 d . .
H54 H 0.0348 0.0788 0.5856 0.046 Uiso 1 calc . .
C55 C 0.02108(19) 0.1496(2) 0.49620(15) 0.0337(6) Uani 1 d . .
H55 H -0.032 0.1194 0.4836 0.04 Uiso 1 calc . .
C56 C 0.05623(16) 0.2207(2) 0.45063(13) 0.0252(5) Uani 1 d . .
C41 C 0.25607(17) 0.3879(3) 0.45430(15) 0.0344(6) Uani 1 d . .
H41A H 0.2956 0.3261 0.4617 0.041 Uiso 1 calc . .
H41B H 0.2738 0.4351 0.419 0.041 Uiso 1 calc . .
C43 C 0.32292(15) 0.4393(3) 0.56184(15) 0.0391(7) Uani 1 d . .
C45 C 0.31894(17) 0.5025(3) 0.62538(14) 0.0333(6) Uani 1 d . .
C49 C 0.25517(17) 0.6253(2) 0.68643(14) 0.0323(6) Uani 1 d . .
C48 C 0.31180(19) 0.6056(3) 0.74215(15) 0.0378(7) Uani 1 d . .
H48 H 0.3072 0.6429 0.7825 0.045 Uiso 1 calc . .
C47 C 0.3746(2) 0.5310(3) 0.73757(16) 0.0436(8) Uani 1 d . .
H47 H 0.4139 0.5157 0.7747 0.052 Uiso 1 calc . .
C46 C 0.37905(18) 0.4791(3) 0.67786(16) 0.0393(7) Uani 1 d . .
H46 H 0.4221 0.4285 0.6727 0.047 Uiso 1 calc . .
O10 O 0.38529(14) 0.35839(19) 0.29149(12) 0.0455(6) Uani 1 d . .
O11 O 0.11621(13) -0.04861(19) 0.38239(12) 0.0423(5) Uani 1 d . .
N2 N 0.41582(14) 0.26443(19) 0.38738(11) 0.0272(5) Uani 1 d . .
H2 H 0.4047 0.2072 0.4113 0.033 Uiso 1 calc . .
N5 N 0.27402(14) 0.14269(18) 0.35826(11) 0.0273(5) Uani 1 d . .
N8 N 0.23274(14) -0.00553(19) 0.44869(12) 0.0293(5) Uani 1 d . .
H8 H 0.2772 0.0358 0.4542 0.035 Uiso 1 calc . .
C1 C 0.48439(17) 0.3370(2) 0.41056(14) 0.0298(6) Uani 1 d . .
H1A H 0.4691 0.3819 0.4477 0.036 Uiso 1 calc . .
H1B H 0.4941 0.3881 0.3744 0.036 Uiso 1 calc . .
C3 C 0.36961(17) 0.2849(2) 0.32954(14) 0.0305(6) Uani 1 d . .
C4 C 0.29582(17) 0.2122(2) 0.31224(14) 0.0283(6) Uani 1 d . .
C12 C 0.25191(19) 0.2228(3) 0.24963(15) 0.0357(6) Uani 1 d . .
H12 H 0.2694 0.273 0.2184 0.043 Uiso 1 calc . .
C13 C 0.1828(2) 0.1594(3) 0.23390(15) 0.0400(7) Uani 1 d . .
H13 H 0.1524 0.1639 0.1912 0.048 Uiso 1 calc . .
C14 C 0.15804(19) 0.0890(3) 0.28108(16) 0.0367(7) Uani 1 d . .
H14 H 0.1097 0.0456 0.2719 0.044 Uiso 1 calc . .
C6 C 0.20577(16) 0.0831(2) 0.34253(14) 0.0288(6) Uani 1 d . .
C7 C 0.18016(17) 0.0045(2) 0.39333(14) 0.0299(6) Uani 1 d . .
C9 C 0.21706(17) -0.0842(2) 0.49992(14) 0.0302(6) Uani 1 d . .
H9A H 0.1723 -0.1345 0.482 0.036 Uiso 1 calc . .
H9B H 0.1982 -0.0435 0.5374 0.036 Uiso 1 calc . .
C15 C 0.29192(16) -0.1517(2) 0.52492(14) 0.0251(5) Uani 1 d . .
C16 C 0.32202(15) -0.2286(2) 0.48168(13) 0.0234(5) Uani 1 d . .
C17 C 0.28112(16) -0.2470(2) 0.41643(13) 0.0274(5) Uani 1 d . .
H17 H 0.2336 -0.205 0.4014 0.033 Uiso 1 calc . .
C18 C 0.30909(18) -0.3238(2) 0.37542(13) 0.0298(6) Uani 1 d . .
H18 H 0.2805 -0.3351 0.3326 0.036 Uiso 1 calc . .
C19 C 0.38001(18) -0.3861(2) 0.39633(13) 0.0302(6) Uani 1 d . .
H19 H 0.3985 -0.4401 0.3678 0.036 Uiso 1 calc . .
C20 C 0.42213(17) -0.3693(2) 0.45715(14) 0.0280(6) Uani 1 d . .
H20 H 0.4708 -0.4105 0.4698 0.034 Uiso 1 calc . .
C21 C 0.39543(15) -0.2913(2) 0.50274(13) 0.0228(5) Uani 1 d . .
C22 C 0.43660(15) -0.2760(2) 0.56689(13) 0.0241(5) Uani 1 d . .
C23 C 0.40258(16) -0.2060(2) 0.61141(13) 0.0260(5) Uani 1 d . .
C24 C 0.43787(17) -0.1982(3) 0.67929(14) 0.0331(6) Uani 1 d . .
H24 H 0.484 -0.2425 0.6947 0.04 Uiso 1 calc . .
C25 C 0.40596(19) -0.1283(3) 0.72170(15) 0.0395(7) Uani 1 d . .
H25 H 0.4306 -0.1239 0.7662 0.047 Uiso 1 calc . .
C26 C 0.3370(2) -0.0623(3) 0.70062(16) 0.0426(8) Uani 1 d . .
H26 H 0.316 -0.013 0.7306 0.051 Uiso 1 calc . .
C27 C 0.30055(18) -0.0695(3) 0.63715(16) 0.0362(7) Uani 1 d . .
H27 H 0.2538 -0.0251 0.6238 0.043 Uiso 1 calc . .
C28 C 0.33031(16) -0.1417(2) 0.59001(14) 0.0265(5) Uani 1 d . .
O1D O 0.1270(3) 0.6280(4) 0.4907(2) 0.0670(12) Uani 0.7 d D 1
C2D C 0.0833(4) 0.6403(6) 0.4262(2) 0.0720(17) Uani 0.7 d D 1
H2DA H 0.119 0.6122 0.3942 0.086 Uiso 0.7 calc D 1
H2DB H 0.0758 0.7203 0.4178 0.086 Uiso 0.7 calc D 1
C3D C -0.0012(5) 0.5848(10) 0.4105(6) 0.140(4) Uani 0.7 d D 1
H3DA H -0.007 0.5564 0.3652 0.21 Uiso 0.7 calc D 1
H3DB H -0.0446 0.6389 0.415 0.21 Uiso 0.7 calc D 1
H3DC H -0.0057 0.5238 0.4414 0.21 Uiso 0.7 calc D 1
C6D C 0.0535(8) 0.6667(11) 0.3811(5) 0.057(3) Uani 0.3 d E 2
H6DA H 0.0187 0.6479 0.3401 0.085 Uiso 0.3 calc E 2
H6DB H 0.1114 0.6594 0.3744 0.085 Uiso 0.3 calc E 2
H6DC H 0.0425 0.7429 0.3935 0.085 Uiso 0.3 calc E 2
O4D O 0.0906(8) 0.5950(11) 0.4957(5) 0.080(4) Uani 0.3 d E 2
C5D C 0.0344(11) 0.5881(16) 0.4365(6) 0.105(7) Uani 0.3 d E 2
H5DA H -0.0216 0.6044 0.4475 0.126 Uiso 0.3 calc E 2
H5DB H 0.0343 0.5115 0.4198 0.126 Uiso 0.3 calc E 2
H4D H 0.073(8) 0.532(10) 0.521(4) 0.126 Uiso 0.3 d F 2
H1D H 0.1752(19) 0.652(7) 0.4911(15) 0.126 Uiso 0.7 d G 1



#----------------------------------------------------------------------------#
#                   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
O10D H10D 0.84 . ?
O10D C11D 1.337(11) . ?
O7D H7D 0.84 . ?
O7D C8D 1.441(10) . ?
C11D H11A 0.99 . ?
C11D H11B 0.99 . ?
C11D C12D 1.5392(10) . ?
C12D H12A 0.98 . ?
C12D H12B 0.98 . ?
C12D H12C 0.98 . ?
C8D H8DA 0.99 . ?
C8D H8DB 0.99 . ?
C8D C9D 1.546(8) . ?
C9D H9DA 0.98 . ?
C9D H9DB 0.98 . ?
C9D H9DC 0.98 . ?
O44 C43 1.2203(10) . ?
O23 C43 1.2221(10) . ?
N31 H31 0.88 . ?
N31 C30 1.346(4) . ?
N31 C32 1.457(4) . ?
N42 H42 0.88 . ?
N42 C41 1.459(4) . ?
N42 C43 1.338(4) . ?
N50 C45 1.330(4) . ?
N50 C49 1.335(4) . ?
O29 C30 1.230(4) . ?
C30 C49 1.503(4) 3_566 ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C32 C33 1.512(4) . ?
C33 C34 1.405(4) . ?
C33 C56 1.405(4) . ?
C34 C35 1.436(4) . ?
C34 C39 1.444(4) . ?
C35 H35 0.95 . ?
C35 C36 1.357(4) . ?
C36 H36 0.95 . ?
C36 C37 1.414(5) . ?
C37 H37 0.95 . ?
C37 C38 1.358(4) . ?
C38 H38 0.95 . ?
C38 C39 1.432(4) . ?
C39 C40 1.405(4) . ?
C40 C51 1.410(4) . ?
C40 C41 1.516(4) . ?
C51 C52 1.439(4) . ?
C51 C56 1.438(4) . ?
C52 H52 0.95 . ?
C52 C53 1.368(4) . ?
C53 H53 0.95 . ?
C53 C54 1.410(5) . ?
C54 H54 0.95 . ?
C54 C55 1.352(5) . ?
C55 H55 0.95 . ?
C55 C56 1.439(4) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C43 C45 1.514(4) . ?
C45 C46 1.394(4) . ?
C49 C30 1.503(4) 3_566 ?
C49 C48 1.398(4) . ?
C48 H48 0.95 . ?
C48 C47 1.383(5) . ?
C47 H47 0.95 . ?
C47 C46 1.381(5) . ?
C46 H46 0.95 . ?
O10 C3 1.229(4) . ?
O11 C7 1.227(4) . ?
N2 H2 0.88 . ?
N2 C1 1.460(3) . ?
N2 C3 1.346(4) . ?
N5 C4 1.342(4) . ?
N5 C6 1.338(4) . ?
N8 H8 0.88 . ?
N8 C7 1.340(4) . ?
N8 C9 1.460(4) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C1 C22 1.514(4) 3_656 ?
C3 C4 1.504(4) . ?
C4 C12 1.394(4) . ?
C12 H12 0.95 . ?
C12 C13 1.375(5) . ?
C13 H13 0.95 . ?
C13 C14 1.384(5) . ?
C14 H14 0.95 . ?
C14 C6 1.397(4) . ?
C6 C7 1.505(4) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C9 C15 1.512(4) . ?
C15 C16 1.413(4) . ?
C15 C28 1.404(4) . ?
C16 C17 1.433(4) . ?
C16 C21 1.444(4) . ?
C17 H17 0.95 . ?
C17 C18 1.367(4) . ?
C18 H18 0.95 . ?
C18 C19 1.408(4) . ?
C19 H19 0.95 . ?
C19 C20 1.360(4) . ?
C20 H20 0.95 . ?
C20 C21 1.431(4) . ?
C21 C22 1.410(4) . ?
C22 C1 1.514(4) 3_656 ?
C22 C23 1.407(4) . ?
C23 C24 1.437(4) . ?
C23 C28 1.441(4) . ?
C24 H24 0.95 . ?
C24 C25 1.361(4) . ?
C25 H25 0.95 . ?
C25 C26 1.409(5) . ?
C26 H26 0.95 . ?
C26 C27 1.361(5) . ?
C27 H27 0.95 . ?
C27 C28 1.429(4) . ?
O1D C2D 1.4262(10) . ?
O1D H1D 0.841(10) . ?
C2D H2DA 0.99 . ?
C2D H2DB 0.99 . ?
C2D C3D 1.5382(10) . ?
C3D H3DA 0.98 . ?
C3D H3DB 0.98 . ?
C3D H3DC 0.98 . ?
C6D H6DA 0.98 . ?
C6D H6DB 0.98 . ?
C6D H6DC 0.98 . ?
C6D C5D 1.5398(10) . ?
O4D C5D 1.4291(10) . ?
O4D H4D 0.983(10) . ?
C5D H5DA 0.99 . ?
C5D H5DB 0.99 . ?

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
C11D O10D H10D 109.5 . . ?
C8D O7D H7D 109.5 . . ?
O10D C11D H11A 108.5 . . ?
O10D C11D H11B 108.5 . . ?
O10D C11D C12D 115.0(7) . . ?
H11A C11D H11B 107.5 . . ?
C12D C11D H11A 108.5 . . ?
C12D C11D H11B 108.5 . . ?
C11D C12D H12A 109.5 . . ?
C11D C12D H12B 109.5 . . ?
C11D C12D H12C 109.5 . . ?
H12A C12D H12B 109.5 . . ?
H12A C12D H12C 109.5 . . ?
H12B C12D H12C 109.5 . . ?
O7D C8D H8DA 110.2 . . ?
O7D C8D H8DB 110.2 . . ?
O7D C8D C9D 107.6(7) . . ?
H8DA C8D H8DB 108.5 . . ?
C9D C8D H8DA 110.2 . . ?
C9D C8D H8DB 110.2 . . ?
C8D C9D H9DA 109.5 . . ?
C8D C9D H9DB 109.5 . . ?
C8D C9D H9DC 109.5 . . ?
H9DA C9D H9DB 109.5 . . ?
H9DA C9D H9DC 109.5 . . ?
H9DB C9D H9DC 109.5 . . ?
C30 N31 H31 119.5 . . ?
C30 N31 C32 121.1(3) . . ?
C32 N31 H31 119.5 . . ?
C41 N42 H42 120.4 . . ?
C43 N42 H42 120.4 . . ?
C43 N42 C41 119.1(2) . . ?
C45 N50 C49 117.3(2) . . ?
N31 C30 C49 116.1(3) . 3_566 ?
O29 C30 N31 123.5(3) . . ?
O29 C30 C49 120.4(3) . 3_566 ?
N31 C32 H32A 109 . . ?
N31 C32 H32B 109 . . ?
N31 C32 C33 113.1(2) . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 H32A 109 . . ?
C33 C32 H32B 109 . . ?
C34 C33 C32 119.0(2) . . ?
C34 C33 C56 119.9(2) . . ?
C56 C33 C32 121.0(3) . . ?
C33 C34 C35 121.8(3) . . ?
C33 C34 C39 120.3(2) . . ?
C35 C34 C39 117.9(2) . . ?
C34 C35 H35 119 . . ?
C36 C35 C34 121.9(3) . . ?
C36 C35 H35 119 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.3(3) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 120 . . ?
C38 C37 C36 120.0(3) . . ?
C38 C37 H37 120 . . ?
C37 C38 H38 118.9 . . ?
C37 C38 C39 122.3(3) . . ?
C39 C38 H38 118.9 . . ?
C38 C39 C34 117.6(2) . . ?
C40 C39 C34 119.5(2) . . ?
C40 C39 C38 123.0(3) . . ?
C39 C40 C51 120.3(2) . . ?
C39 C40 C41 121.0(2) . . ?
C51 C40 C41 118.6(2) . . ?
C40 C51 C52 121.8(2) . . ?
C40 C51 C56 119.9(2) . . ?
C56 C51 C52 118.3(2) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 C51 121.3(3) . . ?
C53 C52 H52 119.3 . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.2(3) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.3(3) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 118.8 . . ?
C54 C55 C56 122.4(3) . . ?
C56 C55 H55 118.8 . . ?
C33 C56 C51 120.0(2) . . ?
C33 C56 C55 122.7(3) . . ?
C51 C56 C55 117.3(3) . . ?
N42 C41 C40 114.1(2) . . ?
N42 C41 H41A 108.7 . . ?
N42 C41 H41B 108.7 . . ?
C40 C41 H41A 108.7 . . ?
C40 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
O44 C43 N42 123.6(5) . . ?
O44 C43 C45 119.2(5) . . ?
O23 C43 N42 122.9(5) . . ?
O23 C43 C45 119.2(5) . . ?
N42 C43 C45 116.2(2) . . ?
N50 C45 C43 119.1(2) . . ?
N50 C45 C46 123.8(3) . . ?
C46 C45 C43 117.0(3) . . ?
N50 C49 C30 118.7(3) . 3_566 ?
N50 C49 C48 123.0(3) . . ?
C48 C49 C30 118.3(3) . 3_566 ?
C49 C48 H48 120.5 . . ?
C47 C48 C49 118.9(3) . . ?
C47 C48 H48 120.5 . . ?
C48 C47 H47 120.8 . . ?
C46 C47 C48 118.5(3) . . ?
C46 C47 H47 120.8 . . ?
C45 C46 H46 120.8 . . ?
C47 C46 C45 118.5(3) . . ?
C47 C46 H46 120.8 . . ?
C1 N2 H2 119.9 . . ?
C3 N2 H2 119.9 . . ?
C3 N2 C1 120.2(2) . . ?
C6 N5 C4 117.2(2) . . ?
C7 N8 H8 119.6 . . ?
C7 N8 C9 120.7(2) . . ?
C9 N8 H8 119.6 . . ?
N2 C1 H1A 108.8 . . ?
N2 C1 H1B 108.8 . . ?
N2 C1 C22 113.6(2) . 3_656 ?
H1A C1 H1B 107.7 . . ?
C22 C1 H1A 108.8 3_656 . ?
C22 C1 H1B 108.8 3_656 . ?
O10 C3 N2 123.3(3) . . ?
O10 C3 C4 120.0(3) . . ?
N2 C3 C4 116.7(2) . . ?
N5 C4 C3 118.6(2) . . ?
N5 C4 C12 123.2(3) . . ?
C12 C4 C3 118.2(3) . . ?
C4 C12 H12 120.6 . . ?
C13 C12 C4 118.8(3) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.1(3) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.8 . . ?
C13 C14 C6 118.4(3) . . ?
C6 C14 H14 120.8 . . ?
N5 C6 C14 123.3(3) . . ?
N5 C6 C7 118.2(2) . . ?
C14 C6 C7 118.5(3) . . ?
O11 C7 N8 123.6(3) . . ?
O11 C7 C6 120.7(3) . . ?
N8 C7 C6 115.6(2) . . ?
N8 C9 H9A 109 . . ?
N8 C9 H9B 109 . . ?
N8 C9 C15 112.9(2) . . ?
H9A C9 H9B 107.8 . . ?
C15 C9 H9A 109 . . ?
C15 C9 H9B 109 . . ?
C16 C15 C9 118.5(2) . . ?
C28 C15 C9 121.6(2) . . ?
C28 C15 C16 119.8(2) . . ?
C15 C16 C17 121.5(2) . . ?
C15 C16 C21 120.2(2) . . ?
C17 C16 C21 118.3(2) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.3(2) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119 . . ?
C19 C20 C21 122.0(3) . . ?
C21 C20 H20 119 . . ?
C20 C21 C16 117.6(2) . . ?
C22 C21 C16 119.6(2) . . ?
C22 C21 C20 122.7(2) . . ?
C21 C22 C1 120.9(2) . 3_656 ?
C23 C22 C1 119.4(2) . 3_656 ?
C23 C22 C21 119.7(2) . . ?
C22 C23 C24 121.1(3) . . ?
C22 C23 C28 120.4(2) . . ?
C24 C23 C28 118.5(3) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(3) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.1(3) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 118.9 . . ?
C26 C27 C28 122.2(3) . . ?
C28 C27 H27 118.9 . . ?
C15 C28 C23 119.8(2) . . ?
C15 C28 C27 122.6(3) . . ?
C27 C28 C23 117.6(3) . . ?
C2D O1D H1D 109.8(12) . . ?
O1D C2D H2DA 107.6 . . ?
O1D C2D H2DB 107.6 . . ?
O1D C2D C3D 119.0(5) . . ?
H2DA C2D H2DB 107 . . ?
C3D C2D H2DA 107.6 . . ?
C3D C2D H2DB 107.6 . . ?
C2D C3D H3DA 109.5 . . ?
C2D C3D H3DB 109.5 . . ?
C2D C3D H3DC 109.5 . . ?
H3DA C3D H3DB 109.5 . . ?
H3DA C3D H3DC 109.5 . . ?
H3DB C3D H3DC 109.5 . . ?
H6DA C6D H6DB 109.5 . . ?
H6DA C6D H6DC 109.5 . . ?
H6DB C6D H6DC 109.5 . . ?
C5D C6D H6DA 109.5 . . ?
C5D C6D H6DB 109.5 . . ?
C5D C6D H6DC 109.5 . . ?
C5D O4D H4D 101.3(10) . . ?
C6D C5D H5DA 108.6 . . ?
C6D C5D H5DB 108.6 . . ?
O4D C5D C6D 114.6(7) . . ?
O4D C5D H5DA 108.6 . . ?
O4D C5D H5DB 108.6 . . ?
H5DA C5D H5DB 107.6 . . ?

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
O44 C43 C45 N50 163.1(5) . . . . ?
O44 C43 C45 C46 -19.1(6) . . . . ?
O23 C43 C45 N50 -171.1(5) . . . . ?
O23 C43 C45 C46 6.7(6) . . . . ?
N31 C32 C33 C34 -73.9(3) . . . . ?
N31 C32 C33 C56 107.1(3) . . . . ?
N42 C43 C45 N50 -5.8(4) . . . . ?
N42 C43 C45 C46 171.9(3) . . . . ?
N50 C45 C46 C47 1.0(5) . . . . ?
N50 C49 C48 C47 1.5(5) . . . . ?
C30 N31 C32 C33 127.6(3) . . . . ?
C30 C49 C48 C47 -179.2(3) 3_566 . . . ?
C32 N31 C30 O29 -1.8(5) . . . . ?
C32 N31 C30 C49 179.0(2) . . . 3_566 ?
C32 C33 C34 C35 0.3(4) . . . . ?
C32 C33 C34 C39 179.2(2) . . . . ?
C32 C33 C56 C51 178.3(2) . . . . ?
C32 C33 C56 C55 -2.0(4) . . . . ?
C33 C34 C35 C36 178.2(3) . . . . ?
C33 C34 C39 C38 -178.6(2) . . . . ?
C33 C34 C39 C40 2.0(4) . . . . ?
C34 C33 C56 C51 -0.8(4) . . . . ?
C34 C33 C56 C55 179.0(2) . . . . ?
C34 C35 C36 C37 0.3(5) . . . . ?
C34 C39 C40 C51 0.4(4) . . . . ?
C34 C39 C40 C41 177.6(2) . . . . ?
C35 C34 C39 C38 0.3(4) . . . . ?
C35 C34 C39 C40 -179.1(2) . . . . ?
C35 C36 C37 C38 0.6(5) . . . . ?
C36 C37 C38 C39 -1.0(5) . . . . ?
C37 C38 C39 C34 0.6(4) . . . . ?
C37 C38 C39 C40 180.0(3) . . . . ?
C38 C39 C40 C51 -178.9(2) . . . . ?
C38 C39 C40 C41 -1.8(4) . . . . ?
C39 C34 C35 C36 -0.7(4) . . . . ?
C39 C40 C51 C52 176.6(2) . . . . ?
C39 C40 C51 C56 -2.9(4) . . . . ?
C39 C40 C41 N42 120.9(3) . . . . ?
C40 C51 C52 C53 176.4(3) . . . . ?
C40 C51 C56 C33 3.1(4) . . . . ?
C40 C51 C56 C55 -176.6(2) . . . . ?
C51 C40 C41 N42 -61.9(3) . . . . ?
C51 C52 C53 C54 1.1(4) . . . . ?
C52 C51 C56 C33 -176.5(2) . . . . ?
C52 C51 C56 C55 3.8(4) . . . . ?
C52 C53 C54 C55 2.1(4) . . . . ?
C53 C54 C55 C56 -2.1(4) . . . . ?
C54 C55 C56 C33 179.4(3) . . . . ?
C54 C55 C56 C51 -0.9(4) . . . . ?
C56 C33 C34 C35 179.4(2) . . . . ?
C56 C33 C34 C39 -1.8(4) . . . . ?
C56 C51 C52 C53 -4.0(4) . . . . ?
C41 N42 C43 O44 16.1(6) . . . . ?
C41 N42 C43 O23 -10.8(6) . . . . ?
C41 N42 C43 C45 -175.5(3) . . . . ?
C41 C40 C51 C52 -0.6(4) . . . . ?
C41 C40 C51 C56 179.9(2) . . . . ?
C43 N42 C41 C40 137.3(3) . . . . ?
C43 C45 C46 C47 -176.6(3) . . . . ?
C45 N50 C49 C30 178.8(3) . . . 3_566 ?
C45 N50 C49 C48 -1.9(4) . . . . ?
C49 N50 C45 C43 178.2(3) . . . . ?
C49 N50 C45 C46 0.6(4) . . . . ?
C49 C48 C47 C46 0.2(5) . . . . ?
C48 C47 C46 C45 -1.4(5) . . . . ?
O10 C3 C4 N5 -171.2(3) . . . . ?
O10 C3 C4 C12 6.9(4) . . . . ?
N2 C3 C4 N5 8.9(4) . . . . ?
N2 C3 C4 C12 -173.0(3) . . . . ?
N5 C4 C12 C13 0.1(5) . . . . ?
N5 C6 C7 O11 176.9(3) . . . . ?
N5 C6 C7 N8 -5.4(4) . . . . ?
N8 C9 C15 C16 -67.7(3) . . . . ?
N8 C9 C15 C28 114.0(3) . . . . ?
C1 N2 C3 O10 5.4(4) . . . . ?
C1 N2 C3 C4 -174.7(2) . . . . ?
C1 C22 C23 C24 -5.1(4) 3_656 . . . ?
C1 C22 C23 C28 176.1(2) 3_656 . . . ?
C3 N2 C1 C22 -131.5(3) . . . 3_656 ?
C3 C4 C12 C13 -177.9(3) . . . . ?
C4 N5 C6 C14 1.0(4) . . . . ?
C4 N5 C6 C7 179.9(2) . . . . ?
C4 C12 C13 C14 1.4(5) . . . . ?
C12 C13 C14 C6 -1.6(5) . . . . ?
C13 C14 C6 N5 0.5(5) . . . . ?
C13 C14 C6 C7 -178.5(3) . . . . ?
C14 C6 C7 O11 -4.1(4) . . . . ?
C14 C6 C7 N8 173.6(3) . . . . ?
C6 N5 C4 C3 176.8(2) . . . . ?
C6 N5 C4 C12 -1.2(4) . . . . ?
C7 N8 C9 C15 133.7(3) . . . . ?
C9 N8 C7 O11 1.3(4) . . . . ?
C9 N8 C7 C6 -176.3(2) . . . . ?
C9 C15 C16 C17 -2.9(4) . . . . ?
C9 C15 C16 C21 177.3(2) . . . . ?
C9 C15 C28 C23 -178.7(2) . . . . ?
C9 C15 C28 C27 1.4(4) . . . . ?
C15 C16 C17 C18 -178.1(3) . . . . ?
C15 C16 C21 C20 179.0(2) . . . . ?
C15 C16 C21 C22 0.5(4) . . . . ?
C16 C15 C28 C23 3.0(4) . . . . ?
C16 C15 C28 C27 -176.8(3) . . . . ?
C16 C17 C18 C19 -0.8(4) . . . . ?
C16 C21 C22 C1 -177.5(2) . . . 3_656 ?
C16 C21 C22 C23 4.7(4) . . . . ?
C17 C16 C21 C20 -0.8(3) . . . . ?
C17 C16 C21 C22 -179.3(2) . . . . ?
C17 C18 C19 C20 -1.0(4) . . . . ?
C18 C19 C20 C21 1.9(4) . . . . ?
C19 C20 C21 C16 -1.0(4) . . . . ?
C19 C20 C21 C22 177.5(3) . . . . ?
C20 C21 C22 C1 4.1(4) . . . 3_656 ?
C20 C21 C22 C23 -173.8(2) . . . . ?
C21 C16 C17 C18 1.7(4) . . . . ?
C21 C22 C23 C24 172.8(2) . . . . ?
C21 C22 C23 C28 -6.0(4) . . . . ?
C22 C23 C24 C25 178.3(3) . . . . ?
C22 C23 C28 C15 2.2(4) . . . . ?
C22 C23 C28 C27 -178.0(2) . . . . ?
C23 C24 C25 C26 0.7(5) . . . . ?
C24 C23 C28 C15 -176.7(2) . . . . ?
C24 C23 C28 C27 3.2(4) . . . . ?
C24 C25 C26 C27 1.1(5) . . . . ?
C25 C26 C27 C28 -0.6(5) . . . . ?
C26 C27 C28 C15 178.4(3) . . . . ?
C26 C27 C28 C23 -1.5(4) . . . . ?
C28 C15 C16 C17 175.5(2) . . . . ?
C28 C15 C16 C21 -4.3(4) . . . . ?
C28 C23 C24 C25 -2.8(4) . . . . ?


####################################################################### 
# 
# 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_a2014029_cgm80naranja
_database_code_depnum_ccdc_archive 'CCDC 1850670'
_audit_update_record             
;
2018-07-29 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;

_audit_creation_date             2015-01-29T16:22:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H34 N6 O4, C14 H12 N2 O2, 3(C2 H2 Cl4)'
_chemical_formula_sum            'C66 H52 Cl12 N8 O6'
_chemical_formula_weight         1478.56
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6274(4)
_cell_length_b                   12.6722(6)
_cell_length_c                   13.0666(4)
_cell_angle_alpha                76.113(3)
_cell_angle_beta                 81.646(3)
_cell_angle_gamma                68.890(4)
_cell_volume                     1590.27(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5336
_cell_measurement_theta_min      3.4917
_cell_measurement_theta_max      74.1965
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3133
_exptl_crystal_size_mid          0.2342
_exptl_crystal_size_min          0.1718
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             756
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -3 -8 0.0975
-2 2 -7 0.109
-3 5 0 0.1517
-1 2 8 0.1318
1 -1 8 0.1173
3 -5 -1 0.1317
-3 -3 -1 0.0936
3 3 1 0.0783
-3 -2 1 0.1049
-3 -5 -7 0.1016
5 3 -4 0.0779
4 5 7 0.1196

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.286
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
        (compiled Dec  3 2012,18:21:49)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.293
_exptl_absorpt_correction_T_max  0.505

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Nova (Cu) X-ray micro-source'
_diffrn_radiation_monochromator  'Multilayer optics'
_diffrn_source_voltage           50
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_radiation_probe          x-ray
_diffrn_detector_area_resol_mean 5.2012
_diffrn_orient_matrix_ub_11      -0.1513351
_diffrn_orient_matrix_ub_12      0.0457419
_diffrn_orient_matrix_ub_13      -0.0204815
_diffrn_orient_matrix_ub_21      0.0014716
_diffrn_orient_matrix_ub_22      0.1247544
_diffrn_orient_matrix_ub_23      -0.0260751
_diffrn_orient_matrix_ub_31      0.0366567
_diffrn_orient_matrix_ub_32      -0.0076519
_diffrn_orient_matrix_ub_33      -0.1171044
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_number            9972
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.49
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_full        66.99
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             5658
_reflns_number_gt                4953
_reflns_threshold_expression     >2σ(I)
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -48.00   48.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.5756    0.0000 -150.0000 96

#__ type_ start__ end____ width___ exp.time_
  2 omega   15.00   88.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.5756 -125.0000  -60.0000 73

#__ type_ start__ end____ width___ exp.time_
  3 omega   15.00  116.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.5756   38.0000   30.0000 101

#__ type_ start__ end____ width___ exp.time_
  4 omega   29.00   89.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.5756 -125.0000  120.0000 60

#__ type_ start__ end____ width___ exp.time_
  5 omega    2.00   56.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.5756 -125.0000 -150.0000 54

#__ type_ start__ end____ width___ exp.time_
  6 omega  104.00  146.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859   30.0000  150.0000 42

#__ type_ start__ end____ width___ exp.time_
  7 omega   45.00   75.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859  -94.0000   60.0000 30

#__ type_ start__ end____ width___ exp.time_
  8 omega   34.00   76.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859  -45.0000  -60.0000 42

#__ type_ start__ end____ width___ exp.time_
  9 omega   26.00  107.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859  -94.0000  -30.0000 81

#__ type_ start__ end____ width___ exp.time_
 10 omega   36.00   64.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859  -45.0000  120.0000 28

#__ type_ start__ end____ width___ exp.time_
 11 omega   42.00   68.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859  -30.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   81.00  153.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859   45.0000 -150.0000 72

#__ type_ start__ end____ width___ exp.time_
 13 omega   33.00   61.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859  -30.0000  -30.0000 28

#__ type_ start__ end____ width___ exp.time_
 14 omega   36.00  139.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859  -77.0000  120.0000 103

#__ type_ start__ end____ width___ exp.time_
 15 omega   90.00  122.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859  125.0000  120.0000 32

#__ type_ start__ end____ width___ exp.time_
 16 omega   31.00   69.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859  -30.0000   30.0000 38

#__ type_ start__ end____ width___ exp.time_
 17 omega   32.00   69.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859  -30.0000 -150.0000 37

#__ type_ start__ end____ width___ exp.time_
 18 omega   35.00   65.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859  -30.0000 -120.0000 30

#__ type_ start__ end____ width___ exp.time_
 19 omega   31.00   64.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859  -30.0000    0.0000 33

#__ type_ start__ end____ width___ exp.time_
 20 omega   50.00   89.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859  -94.0000  -90.0000 39

#__ type_ start__ end____ width___ exp.time_
 21 omega   65.00  118.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859 -125.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
 22 omega   31.00   61.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859  -30.0000   60.0000 30

#__ type_ start__ end____ width___ exp.time_
 23 omega   43.00   70.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859  -45.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 24 omega   91.00  118.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.9859 -125.0000  -60.0000 27

;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_structure_solution    'OLEX2 (Dolomanov et al, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond v.3.2f (Crystal Impact GbR, 2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0614P)²+4.2097P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5658
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.1581
_refine_ls_wR_factor_gt          0.1521
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.768
_refine_diff_density_min         -1.69
_refine_diff_density_rms         0.084

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1D Cl 0.81691(12) 0.20791(10) -0.05458(8) 0.0489(3) Uani 1 1 d . . .
Cl2D Cl 0.53423(14) 0.35313(10) 0.00605(11) 0.0619(4) Uani 1 1 d . . .
Cl3D Cl 0.75288(15) -0.01137(12) 0.07758(11) 0.0778(5) Uani 1 1 d . . .
Cl4D Cl 0.54891(10) 0.13522(10) -0.07769(8) 0.0442(3) Uani 1 1 d . . .
O1A O 0.4383(2) 0.1490(2) 0.24348(18) 0.0260(5) Uani 1 1 d . . .
O2A O -0.2626(2) 0.2892(2) 0.22991(19) 0.0290(5) Uani 1 1 d . . .
N1A N 0.2903(3) 0.3167(2) 0.2847(2) 0.0218(6) Uani 1 1 d . . .
H1A H 0.2047 0.3579 0.2949 0.026 Uiso 1 1 calc R . .
N2A N 0.0791(3) 0.2574(2) 0.25127(19) 0.0200(6) Uani 1 1 d . . .
N3A N -0.1758(3) 0.4088(2) 0.2776(2) 0.0215(6) Uani 1 1 d . . .
H3A H -0.1023 0.4204 0.288 0.026 Uiso 1 1 calc R . .
C1A C 0.3947(3) 0.3619(3) 0.2979(3) 0.0237(7) Uani 1 1 d . . .
H1AA H 0.3933 0.4285 0.2396 0.028 Uiso 1 1 calc R . .
H1AB H 0.4846 0.3014 0.2938 0.028 Uiso 1 1 calc R . .
C1D C 0.6753(7) 0.2071(6) 0.0409(4) 0.0743(19) Uani 1 1 d . . .
H1D H 0.7037 0.1973 0.1133 0.089 Uiso 1 1 calc R . .
C2A C 0.3215(3) 0.2144(3) 0.2575(2) 0.0211(7) Uani 1 1 d . . .
C2D C 0.6153(6) 0.1208(6) 0.0410(4) 0.0651(15) Uani 1 1 d . . .
H2D H 0.5415 0.1255 0.0985 0.078 Uiso 1 1 calc R . .
C3A C 0.2039(3) 0.1803(3) 0.2450(2) 0.0215(7) Uani 1 1 d . . .
C4A C 0.2285(4) 0.0706(3) 0.2269(3) 0.0305(8) Uani 1 1 d . . .
H4A H 0.3182 0.0175 0.2243 0.037 Uiso 1 1 calc R . .
C5A C 0.1214(4) 0.0399(3) 0.2130(3) 0.0363(9) Uani 1 1 d . . .
H5A H 0.1362 -0.0342 0.1996 0.044 Uiso 1 1 calc R . .
C6A C -0.0085(4) 0.1189(3) 0.2190(3) 0.0281(7) Uani 1 1 d . . .
H6A H -0.0845 0.1002 0.2099 0.034 Uiso 1 1 calc R . .
C7A C -0.0245(3) 0.2258(3) 0.2387(2) 0.0216(7) Uani 1 1 d . . .
C8A C -0.1657(3) 0.3112(3) 0.2475(2) 0.0220(7) Uani 1 1 d . . .
C9A C -0.3089(3) 0.4956(3) 0.2931(3) 0.0241(7) Uani 1 1 d . . .
H9AA H -0.3798 0.4635 0.2891 0.029 Uiso 1 1 calc R . .
H9AB H -0.3197 0.5641 0.235 0.029 Uiso 1 1 calc R . .
C10A C -0.3295(3) 0.5335(3) 0.3982(2) 0.0207(6) Uani 1 1 d . . .
C11A C -0.3224(3) 0.4503(3) 0.4924(3) 0.0207(6) Uani 1 1 d . . .
C12A C -0.3013(3) 0.3321(3) 0.4917(3) 0.0235(7) Uani 1 1 d . . .
H12A H -0.2956 0.3102 0.4261 0.028 Uiso 1 1 calc R . .
C13A C -0.2893(3) 0.2509(3) 0.5821(3) 0.0267(7) Uani 1 1 d . . .
H13A H -0.2758 0.1734 0.5792 0.032 Uiso 1 1 calc R . .
C14A C -0.2968(4) 0.2813(3) 0.6809(3) 0.0287(7) Uani 1 1 d . . .
H14A H -0.2844 0.2235 0.7437 0.034 Uiso 1 1 calc R . .
C15A C -0.3217(3) 0.3929(3) 0.6860(3) 0.0258(7) Uani 1 1 d . . .
H15A H -0.3281 0.4118 0.7531 0.031 Uiso 1 1 calc R . .
C16A C -0.3386(3) 0.4830(3) 0.5933(3) 0.0216(7) Uani 1 1 d . . .
C17A C 0.3734(3) 0.3997(3) 0.4029(3) 0.0224(7) Uani 1 1 d . . .
C18A C 0.3908(3) 0.3155(3) 0.4968(3) 0.0215(7) Uani 1 1 d . . .
C19A C 0.4388(3) 0.1947(3) 0.4953(3) 0.0250(7) Uani 1 1 d . . .
H19A H 0.4605 0.1712 0.4293 0.03 Uiso 1 1 calc R . .
C20A C 0.4540(3) 0.1129(3) 0.5856(3) 0.0269(7) Uani 1 1 d . . .
H20A H 0.4883 0.0334 0.5822 0.032 Uiso 1 1 calc R . .
C21A C 0.4189(4) 0.1458(3) 0.6853(3) 0.0275(7) Uani 1 1 d . . .
H21A H 0.4257 0.0884 0.7482 0.033 Uiso 1 1 calc R . .
C22A C 0.3754(3) 0.2594(3) 0.6909(3) 0.0243(7) Uani 1 1 d . . .
H22A H 0.3525 0.2797 0.7583 0.029 Uiso 1 1 calc R . .
C23A C -0.3630(3) 0.6507(3) 0.4018(3) 0.0214(7) Uani 1 1 d . . .
O1B O 0.1292(3) 0.0783(2) 0.6462(2) 0.0369(6) Uani 1 1 d . . .
N1B N 0.0320(3) 0.4491(3) 0.4100(2) 0.0259(6) Uani 1 1 d . . .
C1B C 0.1706(5) 0.0196(4) 0.5597(3) 0.0414(10) Uani 1 1 d . . .
H1BA H 0.2446 0.0412 0.5168 0.062 Uiso 1 1 calc R . .
H1BB H 0.0941 0.0413 0.516 0.062 Uiso 1 1 calc R . .
H1BC H 0.2015 -0.0641 0.5869 0.062 Uiso 1 1 calc R . .
C2B C 0.0889(4) 0.1956(3) 0.6218(3) 0.0293(8) Uani 1 1 d . . .
C3B C 0.0800(4) 0.2622(3) 0.5228(3) 0.0281(7) Uani 1 1 d . . .
H3B H 0.1016 0.2269 0.4631 0.034 Uiso 1 1 calc R . .
C4B C 0.0388(3) 0.3837(3) 0.5082(3) 0.0246(7) Uani 1 1 d . . .
C5B C 0.0057(3) 0.4365(3) 0.5995(3) 0.0256(7) Uani 1 1 d . . .
C6B C 0.0140(4) 0.3639(3) 0.7016(3) 0.0290(8) Uani 1 1 d . . .
H6B H -0.0091 0.3972 0.7625 0.035 Uiso 1 1 calc R . .
C7B C 0.0544(4) 0.2476(3) 0.7129(3) 0.0309(8) Uani 1 1 d . . .
H7B H 0.06 0.2001 0.7816 0.037 Uiso 1 1 calc R . .
Cl1E Cl 0.14105(12) 0.33653(8) -0.02962(8) 0.0446(3) Uani 1 1 d . . .
Cl2E Cl 0.17783(12) 0.53141(9) 0.02450(8) 0.0467(3) Uani 1 1 d . . .
C1E C 0.0619(4) 0.4598(3) 0.0290(3) 0.0318(8) Uani 1 1 d . . .
H1E H 0.0335 0.4339 0.1044 0.038 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Cl1D C1D 1.812(6) . ?
Cl2D C1D 1.917(7) . ?
Cl3D C2D 1.796(6) . ?
Cl4D C2D 1.740(5) . ?
O1A C2A 1.236(4) . ?
O2A C8A 1.224(4) . ?
N1A C2A 1.339(4) . ?
N1A C1A 1.466(4) . ?
N1A H1A 0.88 . ?
N2A C3A 1.339(4) . ?
N2A C7A 1.341(4) . ?
N3A C8A 1.349(4) . ?
N3A C9A 1.467(4) . ?
N3A H3A 0.88 . ?
C1A C17A 1.521(4) . ?
C1A H1AA 0.99 . ?
C1A H1AB 0.99 . ?
C1D C2D 1.450(8) . ?
C1D H1D 1 . ?
C2A C3A 1.503(5) . ?
C2D H2D 1 . ?
C3A C4A 1.390(5) . ?
C4A C5A 1.375(5) . ?
C4A H4A 0.95 . ?
C5A C6A 1.388(5) . ?
C5A H5A 0.95 . ?
C6A C7A 1.385(4) . ?
C6A H6A 0.95 . ?
C7A C8A 1.509(5) . ?
C9A C10A 1.523(4) . ?
C9A H9AA 0.99 . ?
C9A H9AB 0.99 . ?
C10A C11A 1.407(5) . ?
C10A C23A 1.409(4) . ?
C11A C12A 1.434(4) . ?
C11A C16A 1.444(4) . ?
C12A C13A 1.355(5) . ?
C12A H12A 0.95 . ?
C13A C14A 1.417(5) . ?
C13A H13A 0.95 . ?
C14A C15A 1.358(5) . ?
C14A H14A 0.95 . ?
C15A C16A 1.433(5) . ?
C15A H15A 0.95 . ?
C16A C17A 1.407(5) 2_566 ?
C17A C18A 1.405(5) . ?
C17A C16A 1.407(5) 2_566 ?
C18A C19A 1.433(4) . ?
C18A C23A 1.447(4) 2_566 ?
C19A C20A 1.357(5) . ?
C19A H19A 0.95 . ?
C20A C21A 1.420(5) . ?
C20A H20A 0.95 . ?
C21A C22A 1.361(5) . ?
C21A H21A 0.95 . ?
C22A C23A 1.435(5) 2_566 ?
C22A H22A 0.95 . ?
C23A C22A 1.435(5) 2_566 ?
C23A C18A 1.447(4) 2_566 ?
O1B C2B 1.360(4) . ?
O1B C1B 1.431(4) . ?
N1B C5B 1.336(5) 2_566 ?
N1B C4B 1.347(5) . ?
C1B H1BA 0.98 . ?
C1B H1BB 0.98 . ?
C1B H1BC 0.98 . ?
C2B C3B 1.359(5) . ?
C2B C7B 1.436(5) . ?
C3B C4B 1.413(5) . ?
C3B H3B 0.95 . ?
C4B C5B 1.445(4) . ?
C5B N1B 1.336(5) 2_566 ?
C5B C6B 1.421(5) . ?
C6B C7B 1.355(5) . ?
C6B H6B 0.95 . ?
C7B H7B 0.95 . ?
Cl1E C1E 1.782(4) . ?
Cl2E C1E 1.762(4) . ?
C1E C1E 1.515(8) 2_565 ?
C1E H1E 1 . ?

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
C2A N1A C1A 121.9(3) . . ?
C2A N1A H1A 119.1 . . ?
C1A N1A H1A 119.1 . . ?
C3A N2A C7A 117.6(3) . . ?
C8A N3A C9A 120.3(3) . . ?
C8A N3A H3A 119.8 . . ?
C9A N3A H3A 119.8 . . ?
N1A C1A C17A 111.9(3) . . ?
N1A C1A H1AA 109.2 . . ?
C17A C1A H1AA 109.2 . . ?
N1A C1A H1AB 109.2 . . ?
C17A C1A H1AB 109.2 . . ?
H1AA C1A H1AB 107.9 . . ?
C2D C1D Cl1D 115.3(4) . . ?
C2D C1D Cl2D 105.5(5) . . ?
Cl1D C1D Cl2D 107.7(3) . . ?
C2D C1D H1D 109.4 . . ?
Cl1D C1D H1D 109.4 . . ?
Cl2D C1D H1D 109.4 . . ?
O1A C2A N1A 124.1(3) . . ?
O1A C2A C3A 120.0(3) . . ?
N1A C2A C3A 116.0(3) . . ?
C1D C2D Cl4D 114.2(4) . . ?
C1D C2D Cl3D 102.0(4) . . ?
Cl4D C2D Cl3D 114.4(3) . . ?
C1D C2D H2D 108.6 . . ?
Cl4D C2D H2D 108.6 . . ?
Cl3D C2D H2D 108.6 . . ?
N2A C3A C4A 122.6(3) . . ?
N2A C3A C2A 118.4(3) . . ?
C4A C3A C2A 119.0(3) . . ?
C5A C4A C3A 119.2(3) . . ?
C5A C4A H4A 120.4 . . ?
C3A C4A H4A 120.4 . . ?
C4A C5A C6A 118.9(3) . . ?
C4A C5A H5A 120.5 . . ?
C6A C5A H5A 120.5 . . ?
C7A C6A C5A 118.2(3) . . ?
C7A C6A H6A 120.9 . . ?
C5A C6A H6A 120.9 . . ?
N2A C7A C6A 123.5(3) . . ?
N2A C7A C8A 118.0(3) . . ?
C6A C7A C8A 118.5(3) . . ?
O2A C8A N3A 123.9(3) . . ?
O2A C8A C7A 120.3(3) . . ?
N3A C8A C7A 115.7(3) . . ?
N3A C9A C10A 113.2(3) . . ?
N3A C9A H9AA 108.9 . . ?
C10A C9A H9AA 108.9 . . ?
N3A C9A H9AB 108.9 . . ?
C10A C9A H9AB 108.9 . . ?
H9AA C9A H9AB 107.7 . . ?
C11A C10A C23A 120.2(3) . . ?
C11A C10A C9A 118.9(3) . . ?
C23A C10A C9A 120.8(3) . . ?
C10A C11A C12A 121.6(3) . . ?
C10A C11A C16A 120.2(3) . . ?
C12A C11A C16A 118.2(3) . . ?
C13A C12A C11A 121.8(3) . . ?
C13A C12A H12A 119.1 . . ?
C11A C12A H12A 119.1 . . ?
C12A C13A C14A 120.2(3) . . ?
C12A C13A H13A 119.9 . . ?
C14A C13A H13A 119.9 . . ?
C15A C14A C13A 120.2(3) . . ?
C15A C14A H14A 119.9 . . ?
C13A C14A H14A 119.9 . . ?
C14A C15A C16A 122.0(3) . . ?
C14A C15A H15A 119 . . ?
C16A C15A H15A 119 . . ?
C17A C16A C15A 123.1(3) 2_566 . ?
C17A C16A C11A 119.5(3) 2_566 . ?
C15A C16A C11A 117.4(3) . . ?
C18A C17A C16A 120.2(3) . 2_566 ?
C18A C17A C1A 118.9(3) . . ?
C16A C17A C1A 120.9(3) 2_566 . ?
C17A C18A C19A 121.5(3) . . ?
C17A C18A C23A 120.3(3) . 2_566 ?
C19A C18A C23A 118.2(3) . 2_566 ?
C20A C19A C18A 121.8(3) . . ?
C20A C19A H19A 119.1 . . ?
C18A C19A H19A 119.1 . . ?
C19A C20A C21A 120.2(3) . . ?
C19A C20A H20A 119.9 . . ?
C21A C20A H20A 119.9 . . ?
C22A C21A C20A 120.2(3) . . ?
C22A C21A H21A 119.9 . . ?
C20A C21A H21A 119.9 . . ?
C21A C22A C23A 122.0(3) . 2_566 ?
C21A C22A H22A 119 . . ?
C23A C22A H22A 119 2_566 . ?
C10A C23A C22A 123.3(3) . 2_566 ?
C10A C23A C18A 119.3(3) . 2_566 ?
C22A C23A C18A 117.4(3) 2_566 2_566 ?
C2B O1B C1B 116.9(3) . . ?
C5B N1B C4B 117.7(3) 2_566 . ?
O1B C1B H1BA 109.5 . . ?
O1B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
O1B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C3B C2B O1B 126.0(3) . . ?
C3B C2B C7B 120.6(3) . . ?
O1B C2B C7B 113.4(3) . . ?
C2B C3B C4B 120.3(3) . . ?
C2B C3B H3B 119.8 . . ?
C4B C3B H3B 119.8 . . ?
N1B C4B C3B 120.1(3) . . ?
N1B C4B C5B 120.6(3) . . ?
C3B C4B C5B 119.4(3) . . ?
N1B C5B C6B 119.8(3) 2_566 . ?
N1B C5B C4B 121.7(3) 2_566 . ?
C6B C5B C4B 118.5(3) . . ?
C7B C6B C5B 120.7(3) . . ?
C7B C6B H6B 119.7 . . ?
C5B C6B H6B 119.7 . . ?
C6B C7B C2B 120.5(3) . . ?
C6B C7B H7B 119.8 . . ?
C2B C7B H7B 119.8 . . ?
C1E C1E Cl2E 110.5(3) 2_565 . ?
C1E C1E Cl1E 109.9(3) 2_565 . ?
Cl2E C1E Cl1E 109.4(2) . . ?
C1E C1E H1E 109 2_565 . ?
Cl2E C1E H1E 109 . . ?
Cl1E C1E H1E 109 . . ?

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
C2A N1A C1A C17A -129.0(3) . . . . ?
C1A N1A C2A O1A 1.5(5) . . . . ?
C1A N1A C2A C3A -178.9(3) . . . . ?
Cl1D C1D C2D Cl4D -61.1(6) . . . . ?
Cl2D C1D C2D Cl4D 57.5(4) . . . . ?
Cl1D C1D C2D Cl3D 62.8(5) . . . . ?
Cl2D C1D C2D Cl3D -178.6(2) . . . . ?
C7A N2A C3A C4A -0.5(5) . . . . ?
C7A N2A C3A C2A 179.3(3) . . . . ?
O1A C2A C3A N2A -174.0(3) . . . . ?
N1A C2A C3A N2A 6.4(4) . . . . ?
O1A C2A C3A C4A 5.7(5) . . . . ?
N1A C2A C3A C4A -173.8(3) . . . . ?
N2A C3A C4A C5A 1.2(5) . . . . ?
C2A C3A C4A C5A -178.5(3) . . . . ?
C3A C4A C5A C6A -1.0(6) . . . . ?
C4A C5A C6A C7A 0.1(6) . . . . ?
C3A N2A C7A C6A -0.5(5) . . . . ?
C3A N2A C7A C8A 179.0(3) . . . . ?
C5A C6A C7A N2A 0.6(5) . . . . ?
C5A C6A C7A C8A -178.8(3) . . . . ?
C9A N3A C8A O2A 1.1(5) . . . . ?
C9A N3A C8A C7A -177.4(3) . . . . ?
N2A C7A C8A O2A 175.3(3) . . . . ?
C6A C7A C8A O2A -5.3(5) . . . . ?
N2A C7A C8A N3A -6.1(4) . . . . ?
C6A C7A C8A N3A 173.3(3) . . . . ?
C8A N3A C9A C10A 130.1(3) . . . . ?
N3A C9A C10A C11A -60.4(4) . . . . ?
N3A C9A C10A C23A 123.3(3) . . . . ?
C23A C10A C11A C12A 174.0(3) . . . . ?
C9A C10A C11A C12A -2.3(5) . . . . ?
C23A C10A C11A C16A -5.0(5) . . . . ?
C9A C10A C11A C16A 178.6(3) . . . . ?
C10A C11A C12A C13A 177.4(3) . . . . ?
C16A C11A C12A C13A -3.5(5) . . . . ?
C11A C12A C13A C14A -0.3(5) . . . . ?
C12A C13A C14A C15A 2.7(5) . . . . ?
C13A C14A C15A C16A -1.2(5) . . . . ?
C14A C15A C16A C17A 175.5(3) . . . 2_566 ?
C14A C15A C16A C11A -2.6(5) . . . . ?
C10A C11A C16A C17A 5.7(5) . . . 2_566 ?
C12A C11A C16A C17A -173.4(3) . . . 2_566 ?
C10A C11A C16A C15A -176.1(3) . . . . ?
C12A C11A C16A C15A 4.8(4) . . . . ?
N1A C1A C17A C18A 67.9(4) . . . . ?
N1A C1A C17A C16A -112.9(3) . . . 2_566 ?
C16A C17A C18A C19A -174.0(3) 2_566 . . . ?
C1A C17A C18A C19A 5.2(5) . . . . ?
C16A C17A C18A C23A 4.8(5) 2_566 . . 2_566 ?
C1A C17A C18A C23A -176.0(3) . . . 2_566 ?
C17A C18A C19A C20A -179.1(3) . . . . ?
C23A C18A C19A C20A 2.2(5) 2_566 . . . ?
C18A C19A C20A C21A 1.7(5) . . . . ?
C19A C20A C21A C22A -2.9(5) . . . . ?
C20A C21A C22A C23A 0.2(5) . . . 2_566 ?
C11A C10A C23A C22A -178.4(3) . . . 2_566 ?
C9A C10A C23A C22A -2.2(5) . . . 2_566 ?
C11A C10A C23A C18A -0.4(5) . . . 2_566 ?
C9A C10A C23A C18A 175.8(3) . . . 2_566 ?
C1B O1B C2B C3B 2.3(5) . . . . ?
C1B O1B C2B C7B -177.6(3) . . . . ?
O1B C2B C3B C4B -178.8(3) . . . . ?
C7B C2B C3B C4B 1.1(5) . . . . ?
C5B N1B C4B C3B -179.1(3) 2_566 . . . ?
C5B N1B C4B C5B 0.2(5) 2_566 . . . ?
C2B C3B C4B N1B 179.1(3) . . . . ?
C2B C3B C4B C5B -0.3(5) . . . . ?
N1B C4B C5B N1B -0.2(5) . . . 2_566 ?
C3B C4B C5B N1B 179.1(3) . . . 2_566 ?
N1B C4B C5B C6B 179.8(3) . . . . ?
C3B C4B C5B C6B -0.9(5) . . . . ?
N1B C5B C6B C7B -178.8(3) 2_566 . . . ?
C4B C5B C6B C7B 1.2(5) . . . . ?
C5B C6B C7B C2B -0.4(5) . . . . ?
C3B C2B C7B C6B -0.8(6) . . . . ?
O1B C2B C7B C6B 179.1(3) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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 
# 
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# Please retain this information to preserve the provenance of 
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#######################################################################

data_a20160220_tft8a1a
_database_code_depnum_ccdc_archive 'CCDC 1850671'
_audit_update_record             
;
2018-07-29 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;

_audit_creation_date             2018-06-18T22:39:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C60 H46 N8 O7'
_chemical_formula_sum            'C60 H46 N8 O7'
_chemical_formula_weight         991.05
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_Int_Tables_number      1
loop_
_space_group_symop_operation_xyz
'x, y, z'
_cell_length_a                   9.1177(10)
_cell_length_b                   10.6349(6)
_cell_length_c                   13.6347(15)
_cell_angle_alpha                84.797(7)
_cell_angle_beta                 86.884(9)
_cell_angle_gamma                73.337(7)
_cell_volume                     1260.806(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    150.01(10)
_cell_measurement_reflns_used    2109
_cell_measurement_theta_min      4.313
_cell_measurement_theta_max      73.857
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.098
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             518
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 7 0 0.0966
-4 0 -6 0.0844
0 -7 1 0.0825
5 1 6 0.0876
-2 0 8 0.0377
2 -1 -8 0.0443
-4 -6 -4 0.1069


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
        (compiled Dec  3 2012,18:21:49)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.73787
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_ambient_temperature      150.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  'Multilayer optics'
_diffrn_source_voltage           50
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_radiation_probe          x-ray
_diffrn_detector_area_resol_mean 5.2012
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0785019
_diffrn_orient_matrix_ub_12      -0.019317
_diffrn_orient_matrix_ub_13      -0.1026766
_diffrn_orient_matrix_ub_21      -0.1485141
_diffrn_orient_matrix_ub_22      -0.0136064
_diffrn_orient_matrix_ub_23      -0.0408261
_diffrn_orient_matrix_ub_31      -0.0539894
_diffrn_orient_matrix_ub_32      0.1498257
_diffrn_orient_matrix_ub_33      -0.0259675
_diffrn_measurement_device       'four-circleκ-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_number            4899
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.256
_diffrn_reflns_theta_max         67.492
_diffrn_reflns_theta_full        67.492
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.54
_reflns_number_total             4899
_reflns_number_gt                2894
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -29.00   64.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2006  -37.0000  -30.0000 93

#__ type_ start__ end____ width___ exp.time_
  2 omega  -31.00   65.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2006  -37.0000 -150.0000 96

#__ type_ start__ end____ width___ exp.time_
  3 omega   15.00  109.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2006   37.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega -108.00  -35.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000   61.0000  -60.0000 73

#__ type_ start__ end____ width___ exp.time_
  5 omega  -59.00  -32.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000   45.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega -144.00  -94.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  178.0000  -60.0000 50

#__ type_ start__ end____ width___ exp.time_
  7 omega   48.00  116.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000  -30.0000 68

#__ type_ start__ end____ width___ exp.time_
  8 omega   91.00  139.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000 -120.0000 48

#__ type_ start__ end____ width___ exp.time_
  9 omega   42.00   69.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   34.00  107.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000    0.0000 73

#__ type_ start__ end____ width___ exp.time_
 11 omega   37.00   69.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -150.0000 32

#__ type_ start__ end____ width___ exp.time_
 12 omega   43.00   70.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 13 omega   72.00  140.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000  150.0000 68

#__ type_ start__ end____ width___ exp.time_
 14 omega   37.00   68.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -90.0000 31

#__ type_ start__ end____ width___ exp.time_
 15 omega   52.00  143.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000   60.0000 91

#__ type_ start__ end____ width___ exp.time_
 16 omega   35.00   69.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000    0.0000 34

#__ type_ start__ end____ width___ exp.time_
 17 omega   36.00   64.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  150.0000 28

#__ type_ start__ end____ width___ exp.time_
 18 omega   36.00   68.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -120.0000 32

#__ type_ start__ end____ width___ exp.time_
 19 omega   41.00   77.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -30.0000 36

#__ type_ start__ end____ width___ exp.time_
 20 omega   51.00  109.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000   60.0000 58

#__ type_ start__ end____ width___ exp.time_
 21 omega   88.00  156.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  150.0000 68

#__ type_ start__ end____ width___ exp.time_
 22 omega   79.00  114.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -108.0000  153.0000 35

#__ type_ start__ end____ width___ exp.time_
 23 omega   93.00  146.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000   30.0000 53

#__ type_ start__ end____ width___ exp.time_
 24 omega   63.00  135.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000  150.0000 72
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#


_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 
 There is very disordered crystallization solvent throughout the structure.
 This solvent can not be modeled. A mask is performed with the Olex2 program
 to eliminate the unassigned residual density.
 
   
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4899
_refine_ls_number_parameters     654
_refine_ls_number_restraints     295
_refine_ls_R_factor_all          0.1785
_refine_ls_R_factor_gt           0.1382
_refine_ls_wR_factor_ref         0.3942
_refine_ls_wR_factor_gt          0.3522
_refine_ls_goodness_of_fit_ref   1.378
_refine_ls_restrained_S_all      1.402
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 191 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.7(10)
_refine_diff_density_max         1.173
_refine_diff_density_min         -0.57
_refine_diff_density_rms         0.141

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O -1.1333(14) 0.5307(9) -0.8257(9) 0.057(3) Uani 1 d . .
O2A O -0.4924(16) 0.1498(9) -0.1378(9) 0.062(3) Uani 1 d . .
O3A O -0.5049(14) -0.4855(8) -0.2294(7) 0.049(3) Uani 1 d . .
O4A O -1.1838(15) -0.0985(9) -0.9063(8) 0.060(3) Uani 1 d . .
N1A N -1.1346(13) 0.1948(10) -0.8298(9) 0.038(3) Uani 1 d . .
N2A N -1.0530(11) 0.3618(8) -0.7113(8) 0.030(2) Uani 1 d . .
H2A H -1.031772 0.276953 -0.693848 0.036 Uiso 1 calc . .
N3A N -0.5684(13) 0.1138(9) -0.2850(8) 0.036(3) Uani 1 d . .
H3A H -0.591484 0.060201 -0.323145 0.044 Uiso 1 calc . .
N4A N -0.5116(13) -0.1524(9) -0.2248(8) 0.034(3) Uani 1 d . .
N5A N -0.5829(13) -0.3178(10) -0.3467(8) 0.035(2) Uani 1 d . .
H5A H -0.600743 -0.23293 -0.363226 0.042 Uiso 1 calc . .
N6A N -1.0807(14) -0.0660(10) -0.7707(9) 0.039(3) Uani 1 d . .
H6A H -1.057541 -0.008502 -0.736404 0.047 Uiso 1 calc . .
C1A C -1.1797(17) 0.1198(11) -0.8858(12) 0.046(4) Uani 1 d . .
C2A C -1.2733(17) 0.1686(13) -0.9703(11) 0.044(3) Uani 1 d . .
H2AA H -1.309246 0.111638 -1.006425 0.053 Uiso 1 calc . .
C3A C -1.308(2) 0.3015(16) -0.9962(13) 0.057(4) Uani 1 d . .
H3AA H -1.371792 0.340264 -1.050135 0.069 Uiso 1 calc . .
C4A C -1.2480(17) 0.3772(12) -0.9415(10) 0.039(3) Uani 1 d . .
H4A H -1.263874 0.467818 -0.961752 0.046 Uiso 1 calc . .
C5A C -1.1671(15) 0.3256(11) -0.8598(9) 0.033(3) Uani 1 d . .
C6A C -1.1195(15) 0.4117(12) -0.7995(10) 0.037(3) Uani 1 d . .
C7A C -1.0167(16) 0.4525(13) -0.6448(11) 0.040(3) Uani 1 d . .
H7AA H -1.113495 0.505341 -0.614783 0.048 Uiso 1 calc . .
H7AB H -0.969952 0.514195 -0.684897 0.048 Uiso 1 calc . .
C8A C -0.9099(12) 0.3835(9) -0.5637(8) 0.022(2) Uani 1 d . .
C9A C -0.9669(13) 0.3625(10) -0.4691(9) 0.026(2) Uani 1 d . .
C10A C -1.1346(16) 0.3891(11) -0.4482(12) 0.039(3) Uani 1 d . .
H10A H -1.203532 0.416942 -0.500899 0.047 Uiso 1 calc . .
C11A C -1.187(2) 0.3751(15) -0.3610(15) 0.058(4) Uani 1 d . .
H11A H -1.294616 0.395827 -0.351321 0.07 Uiso 1 calc . .
C12A C -1.098(2) 0.3319(19) -0.2789(17) 0.070(5) Uani 1 d . .
H12A H -1.144283 0.31897 -0.216201 0.084 Uiso 1 calc . .
C13A C -0.926(3) 0.3052(16) -0.2896(15) 0.071(6) Uani 1 d . .
H13A H -0.860399 0.280263 -0.234843 0.085 Uiso 1 calc . .
C14A C -0.8686(15) 0.3206(10) -0.3889(9) 0.029(2) Uani 1 d . .
C15A C -0.7060(15) 0.2965(11) -0.4041(10) 0.031(3) Uani 1 d . .
C16A C -0.6489(15) 0.3103(11) -0.5033(10) 0.031(3) Uani 1 d . .
C17A C -0.4877(18) 0.2849(14) -0.5246(11) 0.044(3) Uani 1 d . .
H17A H -0.418444 0.250416 -0.472705 0.053 Uiso 1 calc . .
C18A C -0.430(2) 0.3087(16) -0.6167(14) 0.057(4) Uani 1 d . .
H18A H -0.324088 0.298774 -0.627656 0.068 Uiso 1 calc . .
C19A C -0.534(2) 0.3491(16) -0.6968(13) 0.051(4) Uani 1 d . .
H19A H -0.496506 0.356383 -0.762804 0.062 Uiso 1 calc . .
C20A C -0.6814(18) 0.3756(13) -0.6770(10) 0.043(3) Uani 1 d . .
H20A H -0.74746 0.411091 -0.730448 0.052 Uiso 1 calc . .
C21A C -0.7525(15) 0.3567(11) -0.5836(9) 0.030(3) Uani 1 d . .
C22A C -0.5974(19) 0.2520(13) -0.3159(11) 0.045(4) Uani 1 d . .
H22A H -0.498819 0.270555 -0.334637 0.054 Uiso 1 calc . .
H22B H -0.643356 0.304248 -0.259672 0.054 Uiso 1 calc . .
C23A C -0.5070(18) 0.0692(13) -0.1989(11) 0.044(3) Uani 1 d . .
C24A C -0.4659(16) -0.0754(11) -0.1656(9) 0.033(3) Uani 1 d . .
C25A C -0.3945(16) -0.1220(12) -0.0838(10) 0.040(3) Uani 1 d . .
H25A H -0.368571 -0.063279 -0.043947 0.048 Uiso 1 calc . .
C26A C -0.3551(19) -0.2568(14) -0.0535(12) 0.048(3) Uani 1 d . .
H26A H -0.303558 -0.290481 0.006092 0.058 Uiso 1 calc . .
C27A C -0.3943(19) -0.3380(14) -0.1136(12) 0.047(3) Uani 1 d . .
H27A H -0.367617 -0.430567 -0.098463 0.057 Uiso 1 calc . .
C28A C -0.4741(15) -0.2801(11) -0.1970(10) 0.034(3) Uani 1 d . .
C29A C -0.5240(15) -0.3685(10) -0.2630(9) 0.031(3) Uani 1 d . .
C30A C -0.619(2) -0.4036(12) -0.4133(12) 0.052(4) Uani 1 d . .
H30A H -0.663724 -0.467135 -0.373498 0.062 Uiso 1 calc . .
H30B H -0.522463 -0.454808 -0.444174 0.062 Uiso 1 calc . .
C31A C -0.7274(17) -0.3381(12) -0.4936(11) 0.039(3) Uani 1 d . .
C32A C -0.6724(15) -0.3150(12) -0.5917(10) 0.036(3) Uani 1 d . .
C33A C -0.516(2) -0.3403(17) -0.6131(15) 0.059(4) Uani 1 d . .
H33A H -0.444313 -0.371248 -0.562065 0.071 Uiso 1 calc . .
C34A C -0.463(2) -0.3192(17) -0.7128(16) 0.065(4) Uani 1 d . .
H34A H -0.357313 -0.334132 -0.728452 0.078 Uiso 1 calc . .
C35A C -0.5710(19) -0.2764(15) -0.7861(13) 0.053(4) Uani 1 d . .
H35A H -0.537941 -0.265354 -0.85276 0.064 Uiso 1 calc . .
C36A C -0.7126(18) -0.2521(12) -0.7644(11) 0.042(3) Uani 1 d . .
H36A H -0.779695 -0.220362 -0.817727 0.05 Uiso 1 calc . .
C37A C -0.7827(16) -0.2660(10) -0.6722(10) 0.034(3) Uani 1 d . .
C38A C -0.9405(15) -0.2412(10) -0.6484(9) 0.029(2) Uani 1 d . .
C39A C -0.9955(14) -0.2622(10) -0.5555(9) 0.026(2) Uani 1 d . .
C40A C -1.1551(15) -0.2417(11) -0.5270(14) 0.047(4) Uani 1 d . .
H40A H -1.228757 -0.212885 -0.576879 0.057 Uiso 1 calc . .
C41A C -1.204(2) -0.2606(16) -0.4354(16) 0.062(5) Uani 1 d . .
H41A H -1.31092 -0.241843 -0.419683 0.075 Uiso 1 calc . .
C42A C -1.095(3) -0.3093(16) -0.3616(12) 0.068(6) Uani 1 d . .
H42A H -1.129508 -0.329912 -0.296795 0.082 Uiso 1 calc . .
C43A C -0.9461(17) -0.3274(12) -0.3791(11) 0.042(4) Uani 1 d . .
H43A H -0.877445 -0.351752 -0.326135 0.051 Uiso 1 calc . .
C44A C -0.8901(15) -0.3105(10) -0.4760(9) 0.028(2) Uani 1 d . .
C45A C -1.0446(17) -0.2060(11) -0.7320(10) 0.038(3) Uani 1 d . .
H45A H -1.141558 -0.226246 -0.710976 0.046 Uiso 1 calc . .
H45B H -0.997686 -0.261975 -0.786085 0.046 Uiso 1 calc . .
C46A C -1.1470(18) -0.0270(11) -0.8560(11) 0.044(4) Uani 1 d . .
O1B O -1.0551(13) 0.0984(9) -0.6182(8) 0.058(3) Uani 1 d . .
O2B O -1.068(2) -0.0352(17) -0.1659(13) 0.108(4) Uani 1 d . .
O3B O -0.5746(17) 0.0629(14) -0.8184(10) 0.084(3) Uani 1 d . .
N1B N -0.9396(14) 0.0543(11) -0.5575(10) 0.046(3) Uani 1 d . .
N2B N -0.7010(13) -0.0200(10) -0.4277(9) 0.044(3) Uani 1 d . .
C1B C -0.9686(15) 0.0316(13) -0.4637(12) 0.047(3) Uani 1 d . .
C2B C -1.1241(17) 0.0419(12) -0.4221(12) 0.045(3) Uani 1 d . .
H2B H -1.207993 0.063499 -0.464933 0.053 Uiso 1 calc . .
C3B C -1.148(3) 0.0222(19) -0.3293(17) 0.080(5) Uani 1 d . .
H3B H -1.251287 0.035111 -0.307148 0.096 Uiso 1 calc . .
C4B C -1.032(3) -0.018(3) -0.2545(16) 0.108(4) Uani 1 d . .
C5B C -0.8773(17) -0.0316(12) -0.2957(12) 0.050(3) Uani 1 d . .
H5B H -0.794974 -0.055773 -0.251541 0.06 Uiso 1 calc . .
C6B C -0.8454(14) -0.0130(10) -0.3888(9) 0.030(2) Uani 1 d . .
C7B C -0.6786(13) -0.0020(10) -0.5183(9) 0.027(2) Uani 1 d . .
C8B C -0.5265(16) -0.0100(12) -0.5588(11) 0.048(3) Uani 1 d . .
H8B H -0.443576 -0.031235 -0.51516 0.058 Uiso 1 calc . .
C9B C -0.498(2) 0.0115(16) -0.6564(14) 0.057(4) Uani 1 d . .
H9B H -0.394722 0.002283 -0.678435 0.068 Uiso 1 calc . .
C10B C -0.617(3) 0.048(2) -0.7299(12) 0.084(3) Uani 1 d . .
C11B C -0.7585(19) 0.0593(14) -0.6941(13) 0.054(4) Uani 1 d . .
H11B H -0.839757 0.080632 -0.73897 0.065 Uiso 1 calc . .
C12B C -0.7923(15) 0.0417(11) -0.5966(10) 0.039(3) Uani 1 d . .
C13B C -0.950(3) -0.054(3) -0.0957(19) 0.108(4) Uani 1 d . .
H13B H -0.850128 -0.096294 -0.126446 0.162 Uiso 1 calc . .
H13C H -0.969197 -0.110781 -0.038503 0.162 Uiso 1 calc . .
H13D H -0.949291 0.031086 -0.074275 0.162 Uiso 1 calc . .
C14B C -0.678(2) 0.092(2) -0.8976(14) 0.084(3) Uani 1 d . .
H14A H -0.628767 0.122523 -0.956978 0.126 Uiso 1 calc . .
H14B H -0.770608 0.160338 -0.8802 0.126 Uiso 1 calc . .
H14C H -0.705067 0.011962 -0.909984 0.126 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   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
O1A C6A 1.256(16) . ?
O2A C23A 1.286(16) . ?
O3A C29A 1.253(14) . ?
O4A C46A 1.195(16) . ?
N1A C1A 1.311(18) . ?
N1A C5A 1.365(16) . ?
N2A H2A 0.88 . ?
N2A C6A 1.369(15) . ?
N2A C7A 1.496(17) . ?
N3A H3A 0.88 . ?
N3A C22A 1.443(16) . ?
N3A C23A 1.318(17) . ?
N4A C24A 1.359(15) . ?
N4A C28A 1.327(14) . ?
N5A H5A 0.88 . ?
N5A C29A 1.293(15) . ?
N5A C30A 1.458(15) . ?
N6A H6A 0.88 . ?
N6A C45A 1.482(15) . ?
N6A C46A 1.317(17) . ?
C1A C2A 1.439(18) . ?
C1A C46A 1.525(14) . ?
C2A H2AA 0.95 . ?
C2A C3A 1.37(2) . ?
C3A H3AA 0.95 . ?
C3A C4A 1.38(2) . ?
C4A H4A 0.95 . ?
C4A C5A 1.353(17) . ?
C5A C6A 1.451(18) . ?
C7A H7AA 0.99 . ?
C7A H7AB 0.99 . ?
C7A C8A 1.507(15) . ?
C8A C9A 1.387(17) . ?
C8A C21A 1.397(17) . ?
C9A C10A 1.490(17) . ?
C9A C14A 1.409(17) . ?
C10A H10A 0.95 . ?
C10A C11A 1.27(2) . ?
C11A H11A 0.95 . ?
C11A C12A 1.38(3) . ?
C12A H12A 0.95 . ?
C12A C13A 1.51(3) . ?
C13A H13A 0.95 . ?
C13A C14A 1.44(2) . ?
C14A C15A 1.437(17) . ?
C15A C16A 1.433(19) . ?
C15A C22A 1.552(18) . ?
C16A C17A 1.435(19) . ?
C16A C21A 1.442(17) . ?
C17A H17A 0.95 . ?
C17A C18A 1.36(2) . ?
C18A H18A 0.95 . ?
C18A C19A 1.44(2) . ?
C19A H19A 0.95 . ?
C19A C20A 1.31(2) . ?
C20A H20A 0.95 . ?
C20A C21A 1.423(19) . ?
C22A H22A 0.99 . ?
C22A H22B 0.99 . ?
C23A C24A 1.508(18) . ?
C24A C25A 1.306(18) . ?
C25A H25A 0.95 . ?
C25A C26A 1.403(19) . ?
C26A H26A 0.95 . ?
C26A C27A 1.37(2) . ?
C27A H27A 0.95 . ?
C27A C28A 1.381(19) . ?
C28A C29A 1.530(15) . ?
C30A H30A 0.99 . ?
C30A H30B 0.99 . ?
C30A C31A 1.496(18) . ?
C31A C32A 1.43(2) . ?
C31A C44A 1.439(18) . ?
C32A C33A 1.39(2) . ?
C32A C37A 1.484(18) . ?
C33A H33A 0.95 . ?
C33A C34A 1.44(3) . ?
C34A H34A 0.95 . ?
C34A C35A 1.39(3) . ?
C35A H35A 0.95 . ?
C35A C36A 1.27(2) . ?
C36A H36A 0.95 . ?
C36A C37A 1.39(2) . ?
C37A C38A 1.411(19) . ?
C38A C39A 1.360(18) . ?
C38A C45A 1.475(17) . ?
C39A C40A 1.445(18) . ?
C39A C44A 1.447(15) . ?
C40A H40A 0.95 . ?
C40A C41A 1.32(3) . ?
C41A H41A 0.95 . ?
C41A C42A 1.41(3) . ?
C42A H42A 0.95 . ?
C42A C43A 1.33(3) . ?
C43A H43A 0.95 . ?
C43A C44A 1.41(2) . ?
C45A H45A 0.99 . ?
C45A H45B 0.99 . ?
O1B N1B 1.324(15) . ?
O2B C4B 1.246(11) . ?
O2B C13B 1.441(11) . ?
O3B C10B 1.259(10) . ?
O3B C14B 1.425(10) . ?
N1B C1B 1.306(19) . ?
N1B C12B 1.393(18) . ?
N2B C6B 1.377(17) . ?
N2B C7B 1.247(17) . ?
C1B C2B 1.48(2) . ?
C1B C6B 1.505(17) . ?
C2B H2B 0.95 . ?
C2B C3B 1.28(3) . ?
C3B H3B 0.95 . ?
C3B C4B 1.45(3) . ?
C4B C5B 1.47(3) . ?
C5B H5B 0.95 . ?
C5B C6B 1.30(2) . ?
C7B C8B 1.446(19) . ?
C7B C12B 1.478(16) . ?
C8B H8B 0.95 . ?
C8B C9B 1.36(2) . ?
C9B H9B 0.95 . ?
C9B C10B 1.47(3) . ?
C10B C11B 1.33(3) . ?
C11B H11B 0.95 . ?
C11B C12B 1.36(2) . ?
C13B H13B 0.98 . ?
C13B H13C 0.98 . ?
C13B H13D 0.98 . ?
C14B H14A 0.98 . ?
C14B H14B 0.98 . ?
C14B H14C 0.98 . ?

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
C1A N1A C5A 117.2(11) . . ?
C6A N2A H2A 120.2 . . ?
C6A N2A C7A 119.5(9) . . ?
C7A N2A H2A 120.2 . . ?
C22A N3A H3A 120.5 . . ?
C23A N3A H3A 120.5 . . ?
C23A N3A C22A 119.0(10) . . ?
C28A N4A C24A 116.1(10) . . ?
C29A N5A H5A 120.6 . . ?
C29A N5A C30A 118.9(10) . . ?
C30A N5A H5A 120.6 . . ?
C45A N6A H6A 119.7 . . ?
C46A N6A H6A 119.7 . . ?
C46A N6A C45A 120.6(10) . . ?
N1A C1A C2A 124.2(10) . . ?
N1A C1A C46A 119.6(12) . . ?
C2A C1A C46A 116.0(11) . . ?
C1A C2A H2AA 121.6 . . ?
C3A C2A C1A 116.7(12) . . ?
C3A C2A H2AA 121.6 . . ?
C2A C3A H3AA 120.9 . . ?
C2A C3A C4A 118.1(14) . . ?
C4A C3A H3AA 120.9 . . ?
C3A C4A H4A 119.1 . . ?
C5A C4A C3A 121.7(13) . . ?
C5A C4A H4A 119.1 . . ?
N1A C5A C6A 118.7(11) . . ?
C4A C5A N1A 121.7(11) . . ?
C4A C5A C6A 119.6(10) . . ?
O1A C6A N2A 117.8(11) . . ?
O1A C6A C5A 122.8(11) . . ?
N2A C6A C5A 119.4(10) . . ?
N2A C7A H7AA 108.7 . . ?
N2A C7A H7AB 108.7 . . ?
N2A C7A C8A 114.1(10) . . ?
H7AA C7A H7AB 107.6 . . ?
C8A C7A H7AA 108.7 . . ?
C8A C7A H7AB 108.7 . . ?
C9A C8A C7A 120.5(11) . . ?
C9A C8A C21A 121.1(10) . . ?
C21A C8A C7A 118.0(11) . . ?
C8A C9A C10A 121.1(11) . . ?
C8A C9A C14A 121.1(10) . . ?
C14A C9A C10A 117.7(11) . . ?
C9A C10A H10A 119.6 . . ?
C11A C10A C9A 120.9(14) . . ?
C11A C10A H10A 119.6 . . ?
C10A C11A H11A 117.6 . . ?
C10A C11A C12A 124.8(18) . . ?
C12A C11A H11A 117.6 . . ?
C11A C12A H12A 120.2 . . ?
C11A C12A C13A 119.6(18) . . ?
C13A C12A H12A 120.2 . . ?
C12A C13A H13A 122.6 . . ?
C14A C13A C12A 114.8(17) . . ?
C14A C13A H13A 122.6 . . ?
C9A C14A C13A 122.1(13) . . ?
C9A C14A C15A 120.3(11) . . ?
C13A C14A C15A 117.5(13) . . ?
C14A C15A C22A 120.5(12) . . ?
C16A C15A C14A 117.5(10) . . ?
C16A C15A C22A 121.9(12) . . ?
C15A C16A C17A 120.8(11) . . ?
C15A C16A C21A 120.8(11) . . ?
C17A C16A C21A 118.3(12) . . ?
C16A C17A H17A 118.9 . . ?
C18A C17A C16A 122.3(14) . . ?
C18A C17A H17A 118.9 . . ?
C17A C18A H18A 120.6 . . ?
C17A C18A C19A 118.7(16) . . ?
C19A C18A H18A 120.6 . . ?
C18A C19A H19A 120.7 . . ?
C20A C19A C18A 118.7(16) . . ?
C20A C19A H19A 120.7 . . ?
C19A C20A H20A 116.8 . . ?
C19A C20A C21A 126.5(15) . . ?
C21A C20A H20A 116.8 . . ?
C8A C21A C16A 118.9(11) . . ?
C8A C21A C20A 126.0(12) . . ?
C20A C21A C16A 115.1(12) . . ?
N3A C22A C15A 112.9(10) . . ?
N3A C22A H22A 109 . . ?
N3A C22A H22B 109 . . ?
C15A C22A H22A 109 . . ?
C15A C22A H22B 109 . . ?
H22A C22A H22B 107.8 . . ?
O2A C23A N3A 120.3(12) . . ?
O2A C23A C24A 118.3(13) . . ?
N3A C23A C24A 121.2(10) . . ?
N4A C24A C23A 115.6(10) . . ?
C25A C24A N4A 122.7(11) . . ?
C25A C24A C23A 121.7(10) . . ?
C24A C25A H25A 119.2 . . ?
C24A C25A C26A 121.6(12) . . ?
C26A C25A H25A 119.2 . . ?
C25A C26A H26A 121.4 . . ?
C27A C26A C25A 117.2(13) . . ?
C27A C26A H26A 121.4 . . ?
C26A C27A H27A 121.2 . . ?
C26A C27A C28A 117.5(13) . . ?
C28A C27A H27A 121.2 . . ?
N4A C28A C27A 124.9(11) . . ?
N4A C28A C29A 116.9(10) . . ?
C27A C28A C29A 118.3(10) . . ?
O3A C29A N5A 125.5(10) . . ?
O3A C29A C28A 115.9(10) . . ?
N5A C29A C28A 118.6(9) . . ?
N5A C30A H30A 108.1 . . ?
N5A C30A H30B 108.1 . . ?
N5A C30A C31A 116.6(10) . . ?
H30A C30A H30B 107.3 . . ?
C31A C30A H30A 108.1 . . ?
C31A C30A H30B 108.1 . . ?
C32A C31A C30A 121.2(14) . . ?
C32A C31A C44A 118.2(12) . . ?
C44A C31A C30A 120.3(14) . . ?
C31A C32A C37A 119.8(13) . . ?
C33A C32A C31A 120.7(13) . . ?
C33A C32A C37A 119.6(14) . . ?
C32A C33A H33A 120.2 . . ?
C32A C33A C34A 119.5(17) . . ?
C34A C33A H33A 120.2 . . ?
C33A C34A H34A 120.6 . . ?
C35A C34A C33A 118.8(18) . . ?
C35A C34A H34A 120.6 . . ?
C34A C35A H35A 119.8 . . ?
C36A C35A C34A 120.4(17) . . ?
C36A C35A H35A 119.8 . . ?
C35A C36A H36A 115.9 . . ?
C35A C36A C37A 128.3(15) . . ?
C37A C36A H36A 115.9 . . ?
C36A C37A C32A 113.4(13) . . ?
C36A C37A C38A 128.2(12) . . ?
C38A C37A C32A 118.4(12) . . ?
C37A C38A C45A 116.4(12) . . ?
C39A C38A C37A 122.9(11) . . ?
C39A C38A C45A 120.3(12) . . ?
C38A C39A C40A 125.6(12) . . ?
C38A C39A C44A 119.7(11) . . ?
C40A C39A C44A 114.8(12) . . ?
C39A C40A H40A 118.1 . . ?
C41A C40A C39A 123.8(15) . . ?
C41A C40A H40A 118.1 . . ?
C40A C41A H41A 120.8 . . ?
C40A C41A C42A 118.4(16) . . ?
C42A C41A H41A 120.8 . . ?
C41A C42A H42A 118.6 . . ?
C43A C42A C41A 122.7(16) . . ?
C43A C42A H42A 118.6 . . ?
C42A C43A H43A 120 . . ?
C42A C43A C44A 119.9(13) . . ?
C44A C43A H43A 120 . . ?
C31A C44A C39A 121.1(11) . . ?
C43A C44A C31A 118.8(11) . . ?
C43A C44A C39A 120.1(12) . . ?
N6A C45A H45A 108.6 . . ?
N6A C45A H45B 108.6 . . ?
C38A C45A N6A 114.5(10) . . ?
C38A C45A H45A 108.6 . . ?
C38A C45A H45B 108.6 . . ?
H45A C45A H45B 107.6 . . ?
O4A C46A N6A 123.8(11) . . ?
O4A C46A C1A 121.2(12) . . ?
N6A C46A C1A 114.9(11) . . ?
C4B O2B C13B 117(2) . . ?
C10B O3B C14B 122.6(18) . . ?
O1B N1B C12B 117.7(13) . . ?
C1B N1B O1B 119.2(13) . . ?
C1B N1B C12B 123.0(11) . . ?
C7B N2B C6B 120.9(11) . . ?
N1B C1B C2B 123.3(12) . . ?
N1B C1B C6B 122.9(12) . . ?
C2B C1B C6B 113.8(13) . . ?
C1B C2B H2B 119.4 . . ?
C3B C2B C1B 121.2(16) . . ?
C3B C2B H2B 119.4 . . ?
C2B C3B H3B 116.7 . . ?
C2B C3B C4B 127(2) . . ?
C4B C3B H3B 116.7 . . ?
O2B C4B C3B 121(3) . . ?
O2B C4B C5B 126(3) . . ?
C3B C4B C5B 112.5(17) . . ?
C4B C5B H5B 118 . . ?
C6B C5B C4B 124.1(15) . . ?
C6B C5B H5B 118 . . ?
N2B C6B C1B 113.5(11) . . ?
C5B C6B N2B 124.4(12) . . ?
C5B C6B C1B 121.8(12) . . ?
N2B C7B C8B 120.7(11) . . ?
N2B C7B C12B 128.7(11) . . ?
C8B C7B C12B 110.3(11) . . ?
C7B C8B H8B 118.7 . . ?
C9B C8B C7B 122.6(13) . . ?
C9B C8B H8B 118.7 . . ?
C8B C9B H9B 118.4 . . ?
C8B C9B C10B 123.3(15) . . ?
C10B C9B H9B 118.4 . . ?
O3B C10B C9B 116.8(19) . . ?
O3B C10B C11B 128(2) . . ?
C11B C10B C9B 115.2(14) . . ?
C10B C11B H11B 118.4 . . ?
C10B C11B C12B 123.2(15) . . ?
C12B C11B H11B 118.4 . . ?
N1B C12B C7B 110.6(11) . . ?
C11B C12B N1B 124.1(12) . . ?
C11B C12B C7B 125.2(12) . . ?
O2B C13B H13B 109.5 . . ?
O2B C13B H13C 109.5 . . ?
O2B C13B H13D 109.5 . . ?
H13B C13B H13C 109.5 . . ?
H13B C13B H13D 109.5 . . ?
H13C C13B H13D 109.5 . . ?
O3B C14B H14A 109.5 . . ?
O3B C14B H14B 109.5 . . ?
O3B C14B H14C 109.5 . . ?
H14A C14B H14B 109.5 . . ?
H14A C14B H14C 109.5 . . ?
H14B C14B H14C 109.5 . . ?

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
O2A C23A C24A N4A 167.5(14) . . . . ?
O2A C23A C24A C25A -11(2) . . . . ?
N1A C1A C2A C3A 4(2) . . . . ?
N1A C1A C46A O4A -178.5(16) . . . . ?
N1A C1A C46A N6A 3(2) . . . . ?
N1A C5A C6A O1A 173.8(14) . . . . ?
N1A C5A C6A N2A -4.4(19) . . . . ?
N2A C7A C8A C9A -99.8(13) . . . . ?
N2A C7A C8A C21A 88.1(14) . . . . ?
N3A C23A C24A N4A -7(2) . . . . ?
N3A C23A C24A C25A 174.8(15) . . . . ?
N4A C24A C25A C26A 2(2) . . . . ?
N4A C28A C29A O3A -171.3(13) . . . . ?
N4A C28A C29A N5A 7.9(19) . . . . ?
N5A C30A C31A C32A 100.0(17) . . . . ?
N5A C30A C31A C44A -87.2(17) . . . . ?
C1A N1A C5A C4A 3(2) . . . . ?
C1A N1A C5A C6A 179.7(14) . . . . ?
C1A C2A C3A C4A 2(2) . . . . ?
C2A C1A C46A O4A 8(2) . . . . ?
C2A C1A C46A N6A -170.5(15) . . . . ?
C2A C3A C4A C5A -5(2) . . . . ?
C3A C4A C5A N1A 3(2) . . . . ?
C3A C4A C5A C6A -173.9(15) . . . . ?
C4A C5A C6A O1A -9(2) . . . . ?
C4A C5A C6A N2A 172.7(14) . . . . ?
C5A N1A C1A C2A -6(2) . . . . ?
C5A N1A C1A C46A -179.9(13) . . . . ?
C6A N2A C7A C8A -165.4(12) . . . . ?
C7A N2A C6A O1A 7(2) . . . . ?
C7A N2A C6A C5A -174.5(12) . . . . ?
C7A C8A C9A C10A 9.1(15) . . . . ?
C7A C8A C9A C14A -168.2(10) . . . . ?
C7A C8A C21A C16A 170.2(10) . . . . ?
C7A C8A C21A C20A -7.3(16) . . . . ?
C8A C9A C10A C11A -177.0(12) . . . . ?
C8A C9A C14A C13A 176.5(12) . . . . ?
C8A C9A C14A C15A -1.1(15) . . . . ?
C9A C8A C21A C16A -1.9(15) . . . . ?
C9A C8A C21A C20A -179.3(11) . . . . ?
C9A C10A C11A C12A -2(2) . . . . ?
C9A C14A C15A C16A -3.1(15) . . . . ?
C9A C14A C15A C22A 179.2(10) . . . . ?
C10A C9A C14A C13A -0.9(16) . . . . ?
C10A C9A C14A C15A -178.5(9) . . . . ?
C10A C11A C12A C13A 4(3) . . . . ?
C11A C12A C13A C14A -4(2) . . . . ?
C12A C13A C14A C9A 2.5(19) . . . . ?
C12A C13A C14A C15A -179.9(12) . . . . ?
C13A C14A C15A C16A 179.3(11) . . . . ?
C13A C14A C15A C22A 1.6(16) . . . . ?
C14A C9A C10A C11A 0.4(16) . . . . ?
C14A C15A C16A C17A -178.6(11) . . . . ?
C14A C15A C16A C21A 4.8(15) . . . . ?
C14A C15A C22A N3A 78.6(16) . . . . ?
C15A C16A C17A C18A -173.8(13) . . . . ?
C15A C16A C21A C8A -2.4(15) . . . . ?
C15A C16A C21A C20A 175.3(10) . . . . ?
C16A C15A C22A N3A -98.9(15) . . . . ?
C16A C17A C18A C19A -6(2) . . . . ?
C17A C16A C21A C8A -179.1(10) . . . . ?
C17A C16A C21A C20A -1.4(14) . . . . ?
C17A C18A C19A C20A 7(2) . . . . ?
C18A C19A C20A C21A -7(2) . . . . ?
C19A C20A C21A C8A -178.9(13) . . . . ?
C19A C20A C21A C16A 3.6(19) . . . . ?
C21A C8A C9A C10A -179.0(9) . . . . ?
C21A C8A C9A C14A 3.6(15) . . . . ?
C21A C16A C17A C18A 2.9(18) . . . . ?
C22A N3A C23A O2A 9(2) . . . . ?
C22A N3A C23A C24A -176.4(14) . . . . ?
C22A C15A C16A C17A -0.9(16) . . . . ?
C22A C15A C16A C21A -177.6(10) . . . . ?
C23A N3A C22A C15A -165.2(14) . . . . ?
C23A C24A C25A C26A -179.4(14) . . . . ?
C24A N4A C28A C27A 0(2) . . . . ?
C24A N4A C28A C29A -179.8(12) . . . . ?
C24A C25A C26A C27A 0(2) . . . . ?
C25A C26A C27A C28A -2(2) . . . . ?
C26A C27A C28A N4A 2(2) . . . . ?
C26A C27A C28A C29A -177.8(14) . . . . ?
C27A C28A C29A O3A 9(2) . . . . ?
C27A C28A C29A N5A -172.2(14) . . . . ?
C28A N4A C24A C23A 179.1(13) . . . . ?
C28A N4A C24A C25A -3(2) . . . . ?
C29A N5A C30A C31A 162.4(14) . . . . ?
C30A N5A C29A O3A -6(2) . . . . ?
C30A N5A C29A C28A 175.2(13) . . . . ?
C30A C31A C32A C33A -6.9(18) . . . . ?
C30A C31A C32A C37A 172.0(10) . . . . ?
C30A C31A C44A C39A -172.3(11) . . . . ?
C30A C31A C44A C43A 9.6(15) . . . . ?
C31A C32A C33A C34A 178.6(13) . . . . ?
C31A C32A C37A C36A -178.1(10) . . . . ?
C31A C32A C37A C38A 1.2(15) . . . . ?
C32A C31A C44A C39A 0.7(15) . . . . ?
C32A C31A C44A C43A -177.3(10) . . . . ?
C32A C33A C34A C35A -1(2) . . . . ?
C32A C37A C38A C39A -1.1(15) . . . . ?
C32A C37A C38A C45A -173.8(9) . . . . ?
C33A C32A C37A C36A 0.8(15) . . . . ?
C33A C32A C37A C38A -179.9(12) . . . . ?
C33A C34A C35A C36A 3(2) . . . . ?
C34A C35A C36A C37A -2(2) . . . . ?
C35A C36A C37A C32A 0.4(17) . . . . ?
C35A C36A C37A C38A -178.7(13) . . . . ?
C36A C37A C38A C39A 178.0(11) . . . . ?
C36A C37A C38A C45A 5.3(16) . . . . ?
C37A C32A C33A C34A 0(2) . . . . ?
C37A C38A C39A C40A -178.5(10) . . . . ?
C37A C38A C39A C44A 0.9(15) . . . . ?
C37A C38A C45A N6A -81.2(14) . . . . ?
C38A C39A C40A C41A -178.5(12) . . . . ?
C38A C39A C44A C31A -0.7(15) . . . . ?
C38A C39A C44A C43A 177.4(10) . . . . ?
C39A C38A C45A N6A 105.9(14) . . . . ?
C39A C40A C41A C42A -3(2) . . . . ?
C40A C39A C44A C31A 178.8(10) . . . . ?
C40A C39A C44A C43A -3.2(13) . . . . ?
C40A C41A C42A C43A 5(2) . . . . ?
C41A C42A C43A C44A -6(2) . . . . ?
C42A C43A C44A C31A -176.5(12) . . . . ?
C42A C43A C44A C39A 5.4(16) . . . . ?
C44A C31A C32A C33A -179.8(12) . . . . ?
C44A C31A C32A C37A -1.0(15) . . . . ?
C44A C39A C40A C41A 2.1(16) . . . . ?
C45A N6A C46A O4A 1(3) . . . . ?
C45A N6A C46A C1A 179.0(13) . . . . ?
C45A C38A C39A C40A -6.1(15) . . . . ?
C45A C38A C39A C44A 173.3(10) . . . . ?
C46A N6A C45A C38A 166.8(14) . . . . ?
C46A C1A C2A C3A 177.9(15) . . . . ?
O1B N1B C1B C2B 5.3(17) . . . . ?
O1B N1B C1B C6B -177.4(10) . . . . ?
O1B N1B C12B C7B 177.1(8) . . . . ?
O1B N1B C12B C11B -6.6(17) . . . . ?
O2B C4B C5B C6B 180(2) . . . . ?
O3B C10B C11B C12B -179.8(18) . . . . ?
N1B C1B C2B C3B -178.1(14) . . . . ?
N1B C1B C6B N2B 3.6(15) . . . . ?
N1B C1B C6B C5B 178.2(12) . . . . ?
N2B C7B C8B C9B -178.6(13) . . . . ?
N2B C7B C12B N1B -4.0(16) . . . . ?
N2B C7B C12B C11B 179.8(13) . . . . ?
C1B N1B C12B C7B 0.9(15) . . . . ?
C1B N1B C12B C11B 177.1(13) . . . . ?
C1B C2B C3B C4B -3(3) . . . . ?
C2B C1B C6B N2B -178.8(10) . . . . ?
C2B C1B C6B C5B -4.2(15) . . . . ?
C2B C3B C4B O2B -179(2) . . . . ?
C2B C3B C4B C5B 1(3) . . . . ?
C3B C4B C5B C6B -1(3) . . . . ?
C4B C5B C6B N2B 176.9(16) . . . . ?
C4B C5B C6B C1B 3(2) . . . . ?
C6B N2B C7B C8B -179.7(10) . . . . ?
C6B N2B C7B C12B 7.1(16) . . . . ?
C6B C1B C2B C3B 4.3(19) . . . . ?
C7B N2B C6B C1B -6.2(13) . . . . ?
C7B N2B C6B C5B 179.4(11) . . . . ?
C7B C8B C9B C10B 2(2) . . . . ?
C8B C7B C12B N1B -177.8(9) . . . . ?
C8B C7B C12B C11B 6.0(15) . . . . ?
C8B C9B C10B O3B -178.7(17) . . . . ?
C8B C9B C10B C11B 0(3) . . . . ?
C9B C10B C11B C12B 2(3) . . . . ?
C10B C11B C12B N1B 179.2(15) . . . . ?
C10B C11B C12B C7B -5(2) . . . . ?
C12B N1B C1B C2B -178.6(11) . . . . ?
C12B N1B C1B C6B -1.2(17) . . . . ?
C12B C7B C8B C9B -4.2(16) . . . . ?
C13B O2B C4B C3B -170(2) . . . . ?
C13B O2B C4B C5B 8(4) . . . . ?
C14B O3B C10B C9B 176.6(17) . . . . ?
C14B O3B C10B C11B -2(3) . . . . ?


####################################################################### 
# 
# 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_a2014028_cgm80
_database_code_depnum_ccdc_archive 'CCDC 1850667'
_audit_update_record             
;
2018-07-29 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;

_audit_creation_date             2015-03-10T10:02:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H34 N6 O4, C12 H8 N2, 2(C2 H2 Cl4), H4 O2'
_chemical_formula_sum            'C62 H50 Cl8 N8 O6'
_chemical_formula_weight         1286.7
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5459(6)
_cell_length_b                   10.8943(7)
_cell_length_c                   14.7040(10)
_cell_angle_alpha                77.534(6)
_cell_angle_beta                 84.269(5)
_cell_angle_gamma                68.203(6)
_cell_volume                     1386.03(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2471
_cell_measurement_theta_min      3.141
_cell_measurement_theta_max      73.92
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.1441
_exptl_crystal_size_mid          0.0734
_exptl_crystal_size_min          0.0379
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             662
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -1 1 0.0384
1 7 2 0.0279
-6 -5 -3 0.0728
0 -7 -2 0.0364
0 0 -9 0.0279
0 0 1 0.01
-4 3 0 0.0626

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.238
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
        (compiled Dec  3 2012,18:21:49)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_T_max  0.859

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'Nova (Cu) X-ray micro-source'
_diffrn_radiation_monochromator  'Multilayer optics'
_diffrn_source_voltage           50
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_radiation_probe          x-ray
_diffrn_detector_area_resol_mean 5.2012
_diffrn_orient_matrix_ub_11      -0.0479193
_diffrn_orient_matrix_ub_12      0.0737909
_diffrn_orient_matrix_ub_13      0.0827319
_diffrn_orient_matrix_ub_21      0.0088346
_diffrn_orient_matrix_ub_22      -0.1332419
_diffrn_orient_matrix_ub_23      0.0660034
_diffrn_orient_matrix_ub_31      0.1668836
_diffrn_orient_matrix_ub_32      -0.0299748
_diffrn_orient_matrix_ub_33      0.0178307
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_number            8715
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         67.5
_diffrn_reflns_theta_full        67.5
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             4983
_reflns_number_gt                3824
_reflns_threshold_expression     >2σ(I)
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -121.00    2.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5756  -19.0000  150.0000 123

#__ type_ start__ end____ width___ exp.time_
  2 omega  -80.00  -32.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5756  125.0000  150.0000 48

#__ type_ start__ end____ width___ exp.time_
  3 omega  -53.00  -26.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5756  125.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega  -81.00  -19.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5756  125.0000  -60.0000 62

#__ type_ start__ end____ width___ exp.time_
  5 omega   11.00  119.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.5756   77.0000   90.0000 108

#__ type_ start__ end____ width___ exp.time_
  6 omega   42.00   77.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -45.0000   60.0000 35

#__ type_ start__ end____ width___ exp.time_
  7 omega   33.00   63.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -30.0000  -30.0000 30

#__ type_ start__ end____ width___ exp.time_
  8 omega   24.00  106.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -94.0000 -180.0000 82

#__ type_ start__ end____ width___ exp.time_
  9 omega   33.00   80.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609 -125.0000 -120.0000 47

#__ type_ start__ end____ width___ exp.time_
 10 omega   78.00  153.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609   30.0000   90.0000 75

#__ type_ start__ end____ width___ exp.time_
 11 omega   19.00  158.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609    0.0000   60.0000 139

#__ type_ start__ end____ width___ exp.time_
 12 omega   44.00  107.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -94.0000  -90.0000 63

#__ type_ start__ end____ width___ exp.time_
 13 omega   42.00   91.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609 -125.0000 -180.0000 49

#__ type_ start__ end____ width___ exp.time_
 14 omega   45.00   75.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -45.0000  -90.0000 30

#__ type_ start__ end____ width___ exp.time_
 15 omega   36.00   74.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -45.0000 -120.0000 38

#__ type_ start__ end____ width___ exp.time_
 16 omega   35.00   60.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -30.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 17 omega   35.00   67.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -45.0000 -180.0000 32

#__ type_ start__ end____ width___ exp.time_
 18 omega   90.00  118.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609 -125.0000  120.0000 28

#__ type_ start__ end____ width___ exp.time_
 19 omega   43.00   68.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -30.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 20 omega   30.00   55.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -30.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 21 omega   51.00  140.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -77.0000  -30.0000 89

;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_structure_solution    'OLEX2 (Dolomanov et al, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond v.3.2f (Crystal Impact GbR, 2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 The carbon atoms of the dichloroethane are disordered  in two positions
 with occupancy of 50% each. There is also a molecule of water of
 crystallization disordered in two positions with occupancy at each position
 of 50%. First the disorder in  both cases was modeled with variable occupancy,
 after some refinements and be reached by an a population of 50% more or less
 it was decided to fix the populations at 50% in both disorders .
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0376P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4983
_refine_ls_number_parameters     418
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1049
_refine_ls_wR_factor_gt          0.0935
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.061

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.64613(19) 0.91999(17) 0.27525(13) 0.0238(4) Uani 1 1 d . . .
O2A O 1.4422(2) 0.70404(18) -0.33140(13) 0.0267(4) Uani 1 1 d . . .
N1A N 0.6393(2) 0.59763(19) 0.26858(14) 0.0172(4) Uani 1 1 d . . .
N2A N 0.7543(2) 0.78822(19) 0.17056(14) 0.0184(4) Uani 1 1 d . . .
H2A H 0.7726 0.7126 0.1512 0.022 Uiso 1 1 calc R . .
N3A N 1.2823(2) 0.65297(19) -0.21894(14) 0.0176(4) Uani 1 1 d . . .
H3A H 1.2484 0.5917 -0.186 0.021 Uiso 1 1 calc R . .
C1A C 0.5703(3) 0.5134(2) 0.31278(16) 0.0189(5) Uani 1 1 d . . .
C2A C 0.4608(3) 0.5448(3) 0.38261(18) 0.0243(5) Uani 1 1 d . . .
H2AA H 0.4124 0.4834 0.4107 0.029 Uiso 1 1 calc R . .
C3A C 0.4236(3) 0.6660(3) 0.41041(18) 0.0273(6) Uani 1 1 d . . .
H3AA H 0.3502 0.6891 0.4585 0.033 Uiso 1 1 calc R . .
C4A C 0.4950(3) 0.7536(3) 0.36701(18) 0.0242(5) Uani 1 1 d . . .
H4A H 0.4728 0.8374 0.3853 0.029 Uiso 1 1 calc R . .
C5A C 0.6000(3) 0.7159(2) 0.29614(16) 0.0186(5) Uani 1 1 d . . .
C6A C 0.6704(2) 0.8151(2) 0.24632(17) 0.0183(5) Uani 1 1 d . . .
C7A C 0.8153(3) 0.8899(2) 0.12031(19) 0.0228(5) Uani 1 1 d . . .
H7AA H 0.866 0.9141 0.1655 0.027 Uiso 1 1 calc R . .
H7AB H 0.7301 0.9719 0.0945 0.027 Uiso 1 1 calc R . .
C8A C 0.9255(3) 0.8480(2) 0.04209(18) 0.0200(5) Uani 1 1 d . . .
C9A C 1.0807(3) 0.8182(2) 0.05189(17) 0.0180(5) Uani 1 1 d . . .
C10A C 1.1425(3) 0.8090(2) 0.13938(19) 0.0235(5) Uani 1 1 d . . .
H10A H 1.0778 0.8202 0.1928 0.028 Uiso 1 1 calc R . .
C11A C 1.2921(3) 0.7845(2) 0.14735(19) 0.0263(6) Uani 1 1 d . . .
H11A H 1.3296 0.7811 0.2056 0.032 Uiso 1 1 calc R . .
C12A C 1.3910(3) 0.7643(2) 0.0699(2) 0.0262(6) Uani 1 1 d . . .
H12A H 1.495 0.7474 0.0761 0.031 Uiso 1 1 calc R . .
C13A C 1.3384(3) 0.7688(2) -0.01412(19) 0.0225(5) Uani 1 1 d . . .
H13A H 1.4073 0.7533 -0.0654 0.027 Uiso 1 1 calc R . .
C14A C 1.1816(3) 0.7964(2) -0.02742(18) 0.0183(5) Uani 1 1 d . . .
C15A C 1.1256(3) 0.8049(2) -0.11425(18) 0.0185(5) Uani 1 1 d . . .
C16A C 0.9704(3) 0.8316(2) -0.12329(18) 0.0199(5) Uani 1 1 d . . .
C17A C 0.9080(3) 0.8403(2) -0.2102(2) 0.0266(6) Uani 1 1 d . . .
H17A H 0.9727 0.8255 -0.2633 0.032 Uiso 1 1 calc R . .
C18A C 0.7575(3) 0.8696(3) -0.2180(2) 0.0310(6) Uani 1 1 d . . .
H18A H 0.7188 0.8749 -0.2764 0.037 Uiso 1 1 calc R . .
C19A C 0.6585(3) 0.8919(3) -0.1406(2) 0.0294(6) Uani 1 1 d . . .
H19A H 0.5538 0.9126 -0.1472 0.035 Uiso 1 1 calc R . .
C20A C 0.7120(3) 0.8840(2) -0.0569(2) 0.0259(6) Uani 1 1 d . . .
H20A H 0.6438 0.8987 -0.0053 0.031 Uiso 1 1 calc R . .
C21A C 0.8698(3) 0.8538(2) -0.04408(18) 0.0195(5) Uani 1 1 d . . .
C22A C 1.2281(3) 0.7898(2) -0.19956(18) 0.0222(5) Uani 1 1 d . . .
H22A H 1.1728 0.8542 -0.2541 0.027 Uiso 1 1 calc R . .
H22B H 1.3158 0.8133 -0.1906 0.027 Uiso 1 1 calc R . .
C23A C 1.3842(3) 0.6233(2) -0.28758(17) 0.0191(5) Uani 1 1 d . . .
Cl1D Cl -0.04178(8) 0.09282(7) 0.61383(6) 0.04013(19) Uani 1 1 d . . .
Cl2D Cl -0.08279(8) 0.29536(9) 0.42326(5) 0.0441(2) Uani 1 1 d . . .
Cl3D Cl 0.01492(10) 0.35484(8) 0.61141(6) 0.0454(2) Uani 1 1 d . . .
Cl4D Cl 0.24081(8) 0.28278(7) 0.44557(6) 0.0427(2) Uani 1 1 d . . .
C1D C 0.0456(7) 0.1662(6) 0.5096(4) 0.0263(11) Uani 0.5 1 d P A 1
H1D H 0.1146 0.0921 0.4785 0.032 Uiso 0.5 1 calc PR A 1
C2D C 0.1379(6) 0.2296(5) 0.5468(4) 0.0241(11) Uani 0.5 1 d P A 1
H2D H 0.2125 0.1577 0.5909 0.029 Uiso 0.5 1 calc PR A 1
C1E C 0.0759(6) 0.1929(5) 0.5814(4) 0.0214(10) Uani 0.5 1 d P A 2
H1E H 0.1769 0.1389 0.6095 0.026 Uiso 0.5 1 calc PR A 2
C2E C 0.0957(6) 0.2067(5) 0.4774(4) 0.0212(10) Uani 0.5 1 d P A 2
H2E H 0.1368 0.1143 0.4626 0.025 Uiso 0.5 1 calc PR A 2
N1B N 0.1124(2) 0.48982(18) -0.07215(15) 0.0178(4) Uani 1 1 d . . .
C1B C 0.0682(3) 0.4880(2) 0.18187(18) 0.0212(5) Uani 1 1 d . . .
H1B H -0.0057 0.4937 0.2307 0.025 Uiso 1 1 calc R . .
C2B C 0.2120(3) 0.4732(2) 0.20003(18) 0.0234(5) Uani 1 1 d . . .
H2B H 0.2376 0.4687 0.2618 0.028 Uiso 1 1 calc R . .
C3B C 0.3231(3) 0.4644(2) 0.12777(19) 0.0228(5) Uani 1 1 d . . .
H3B H 0.4222 0.4546 0.1418 0.027 Uiso 1 1 calc R . .
C4B C 0.2906(3) 0.4699(2) 0.03913(19) 0.0206(5) Uani 1 1 d . . .
H4B H 0.3668 0.4635 -0.0083 0.025 Uiso 1 1 calc R . .
C5B C 0.1424(3) 0.4851(2) 0.01652(17) 0.0171(5) Uani 1 1 d . . .
C6B C -0.0299(3) 0.5052(2) -0.08918(17) 0.0172(5) Uani 1 1 d . . .
O1W O 0.6010(5) 0.0400(4) 0.4336(4) 0.0302(9) Uani 0.5 1 d PD B 1
O2W O 0.6401(5) 0.0502(4) 0.4768(3) 0.0274(9) Uani 0.5 1 d PD C 2
H1WA H 0.582(8) 0.1262(17) 0.418(4) 0.033 Uiso 0.5 1 d PD D 1
H1WB H 0.598(7) 0.009(5) 0.385(2) 0.033 Uiso 0.5 1 d PD E 1
H2WA H 0.574(5) 0.014(6) 0.499(4) 0.033 Uiso 0.5 1 d PD F 2
H2WB H 0.618(7) 0.093(7) 0.420(2) 0.033 Uiso 0.5 1 d PD G 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
O1A C6A 1.239(3) . ?
O2A C23A 1.242(3) . ?
N1A C5A 1.342(3) . ?
N1A C1A 1.343(3) . ?
N2A C6A 1.325(3) . ?
N2A C7A 1.467(3) . ?
N2A H2A 0.88 . ?
N3A C23A 1.334(3) . ?
N3A C22A 1.467(3) . ?
N3A H3A 0.88 . ?
C1A C2A 1.391(3) . ?
C1A C23A 1.507(3) 2_765 ?
C2A C3A 1.375(4) . ?
C2A H2AA 0.95 . ?
C3A C4A 1.384(4) . ?
C3A H3AA 0.95 . ?
C4A C5A 1.389(3) . ?
C4A H4A 0.95 . ?
C5A C6A 1.502(3) . ?
C7A C8A 1.505(4) . ?
C7A H7AA 0.99 . ?
C7A H7AB 0.99 . ?
C8A C21A 1.403(4) . ?
C8A C9A 1.410(3) . ?
C9A C10A 1.437(4) . ?
C9A C14A 1.439(3) . ?
C10A C11A 1.364(4) . ?
C10A H10A 0.95 . ?
C11A C12A 1.406(4) . ?
C11A H11A 0.95 . ?
C12A C13A 1.364(4) . ?
C12A H12A 0.95 . ?
C13A C14A 1.438(3) . ?
C13A H13A 0.95 . ?
C14A C15A 1.405(4) . ?
C15A C16A 1.414(4) . ?
C15A C22A 1.511(3) . ?
C16A C17A 1.433(4) . ?
C16A C21A 1.437(4) . ?
C17A C18A 1.363(4) . ?
C17A H17A 0.95 . ?
C18A C19A 1.406(4) . ?
C18A H18A 0.95 . ?
C19A C20A 1.353(4) . ?
C19A H19A 0.95 . ?
C20A C21A 1.440(3) . ?
C20A H20A 0.95 . ?
C22A H22A 0.99 . ?
C22A H22B 0.99 . ?
C23A C1A 1.507(3) 2_765 ?
Cl1D C1E 1.805(6) . ?
Cl1D C1D 1.842(7) . ?
Cl2D C2E 1.785(5) . ?
Cl2D C1D 1.831(6) . ?
Cl3D C1E 1.780(5) . ?
Cl3D C2D 1.814(5) . ?
Cl4D C2D 1.810(6) . ?
Cl4D C2E 1.838(6) . ?
C1D C2D 1.505(9) . ?
C1D H1D 1 . ?
C2D H2D 1 . ?
C1E C2E 1.504(8) . ?
C1E H1E 1 . ?
C2E H2E 1 . ?
N1B C6B 1.347(3) . ?
N1B C5B 1.349(3) . ?
C1B C2B 1.368(4) . ?
C1B C6B 1.426(4) 2_565 ?
C1B H1B 0.95 . ?
C2B C3B 1.417(4) . ?
C2B H2B 0.95 . ?
C3B C4B 1.354(4) . ?
C3B H3B 0.95 . ?
C4B C5B 1.426(3) . ?
C4B H4B 0.95 . ?
C5B C6B 1.429(3) 2_565 ?
C6B C1B 1.426(4) 2_565 ?
C6B C5B 1.429(3) 2_565 ?
O1W H1WA 0.870(10) . ?
O1W H1WB 0.869(10) . ?
O1W H2WA 0.98(5) . ?
O1W H2WB 0.64(6) . ?
O2W H1WA 1.09(4) . ?
O2W H2WA 0.867(10) . ?
O2W H2WB 0.868(10) . ?

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
C5A N1A C1A 116.6(2) . . ?
C6A N2A C7A 117.2(2) . . ?
C6A N2A H2A 121.4 . . ?
C7A N2A H2A 121.4 . . ?
C23A N3A C22A 118.64(19) . . ?
C23A N3A H3A 120.7 . . ?
C22A N3A H3A 120.7 . . ?
N1A C1A C2A 123.3(2) . . ?
N1A C1A C23A 118.7(2) . 2_765 ?
C2A C1A C23A 118.0(2) . 2_765 ?
C3A C2A C1A 119.0(2) . . ?
C3A C2A H2AA 120.5 . . ?
C1A C2A H2AA 120.5 . . ?
C2A C3A C4A 118.8(2) . . ?
C2A C3A H3AA 120.6 . . ?
C4A C3A H3AA 120.6 . . ?
C3A C4A C5A 118.4(2) . . ?
C3A C4A H4A 120.8 . . ?
C5A C4A H4A 120.8 . . ?
N1A C5A C4A 123.8(2) . . ?
N1A C5A C6A 118.4(2) . . ?
C4A C5A C6A 117.7(2) . . ?
O1A C6A N2A 122.0(2) . . ?
O1A C6A C5A 119.8(2) . . ?
N2A C6A C5A 118.2(2) . . ?
N2A C7A C8A 115.3(2) . . ?
N2A C7A H7AA 108.4 . . ?
C8A C7A H7AA 108.4 . . ?
N2A C7A H7AB 108.4 . . ?
C8A C7A H7AB 108.4 . . ?
H7AA C7A H7AB 107.5 . . ?
C21A C8A C9A 120.3(2) . . ?
C21A C8A C7A 118.9(2) . . ?
C9A C8A C7A 120.4(2) . . ?
C8A C9A C10A 121.9(2) . . ?
C8A C9A C14A 119.7(2) . . ?
C10A C9A C14A 118.4(2) . . ?
C11A C10A C9A 121.4(3) . . ?
C11A C10A H10A 119.3 . . ?
C9A C10A H10A 119.3 . . ?
C10A C11A C12A 120.4(2) . . ?
C10A C11A H11A 119.8 . . ?
C12A C11A H11A 119.8 . . ?
C13A C12A C11A 120.3(2) . . ?
C13A C12A H12A 119.9 . . ?
C11A C12A H12A 119.9 . . ?
C12A C13A C14A 121.9(2) . . ?
C12A C13A H13A 119 . . ?
C14A C13A H13A 119 . . ?
C15A C14A C13A 122.4(2) . . ?
C15A C14A C9A 120.1(2) . . ?
C13A C14A C9A 117.5(2) . . ?
C14A C15A C16A 120.0(2) . . ?
C14A C15A C22A 121.0(2) . . ?
C16A C15A C22A 119.0(2) . . ?
C15A C16A C17A 122.1(2) . . ?
C15A C16A C21A 119.8(2) . . ?
C17A C16A C21A 118.1(2) . . ?
C18A C17A C16A 121.2(3) . . ?
C18A C17A H17A 119.4 . . ?
C16A C17A H17A 119.4 . . ?
C17A C18A C19A 120.9(3) . . ?
C17A C18A H18A 119.6 . . ?
C19A C18A H18A 119.6 . . ?
C20A C19A C18A 120.2(2) . . ?
C20A C19A H19A 119.9 . . ?
C18A C19A H19A 119.9 . . ?
C19A C20A C21A 121.6(3) . . ?
C19A C20A H20A 119.2 . . ?
C21A C20A H20A 119.2 . . ?
C8A C21A C16A 120.1(2) . . ?
C8A C21A C20A 121.9(2) . . ?
C16A C21A C20A 118.0(2) . . ?
N3A C22A C15A 112.74(19) . . ?
N3A C22A H22A 109 . . ?
C15A C22A H22A 109 . . ?
N3A C22A H22B 109 . . ?
C15A C22A H22B 109 . . ?
H22A C22A H22B 107.8 . . ?
O2A C23A N3A 122.5(2) . . ?
O2A C23A C1A 119.0(2) . 2_765 ?
N3A C23A C1A 118.5(2) . 2_765 ?
C1E Cl1D C1D 39.8(3) . . ?
C2E Cl2D C1D 26.1(2) . . ?
C1E Cl3D C2D 28.8(2) . . ?
C2D Cl4D C2E 39.7(3) . . ?
C2D C1D Cl2D 108.2(4) . . ?
C2D C1D Cl1D 104.7(4) . . ?
Cl2D C1D Cl1D 116.8(3) . . ?
C2D C1D H1D 109 . . ?
Cl2D C1D H1D 109 . . ?
Cl1D C1D H1D 109 . . ?
C1D C2D Cl4D 104.1(4) . . ?
C1D C2D Cl3D 109.1(4) . . ?
Cl4D C2D Cl3D 118.8(3) . . ?
C1D C2D H2D 108.1 . . ?
Cl4D C2D H2D 108.1 . . ?
Cl3D C2D H2D 108.1 . . ?
C2E C1E Cl3D 109.6(4) . . ?
C2E C1E Cl1D 104.7(4) . . ?
Cl3D C1E Cl1D 119.0(3) . . ?
C2E C1E H1E 107.7 . . ?
Cl3D C1E H1E 107.7 . . ?
Cl1D C1E H1E 107.7 . . ?
C1E C2E Cl2D 109.9(4) . . ?
C1E C2E Cl4D 105.3(4) . . ?
Cl2D C2E Cl4D 116.9(3) . . ?
C1E C2E H2E 108.1 . . ?
Cl2D C2E H2E 108.1 . . ?
Cl4D C2E H2E 108.1 . . ?
C6B N1B C5B 116.6(2) . . ?
C2B C1B C6B 119.6(2) . 2_565 ?
C2B C1B H1B 120.2 . . ?
C6B C1B H1B 120.2 2_565 . ?
C1B C2B C3B 120.7(2) . . ?
C1B C2B H2B 119.7 . . ?
C3B C2B H2B 119.7 . . ?
C4B C3B C2B 121.2(2) . . ?
C4B C3B H3B 119.4 . . ?
C2B C3B H3B 119.4 . . ?
C3B C4B C5B 120.3(2) . . ?
C3B C4B H4B 119.8 . . ?
C5B C4B H4B 119.8 . . ?
N1B C5B C4B 119.5(2) . . ?
N1B C5B C6B 121.9(2) . 2_565 ?
C4B C5B C6B 118.6(2) . 2_565 ?
N1B C6B C1B 119.0(2) . 2_565 ?
N1B C6B C5B 121.4(2) . 2_565 ?
C1B C6B C5B 119.6(2) 2_565 2_565 ?
H1WA O1W H1WB 109.8(18) . . ?
H1WA O1W H2WA 112(5) . . ?
H1WB O1W H2WA 132(5) . . ?
H1WA O1W H2WB 25(9) . . ?
H1WB O1W H2WB 108(6) . . ?
H2WA O1W H2WB 120(6) . . ?
H1WA O2W H2WA 103(6) . . ?
H1WA O2W H2WB 20(7) . . ?
H2WA O2W H2WB 110.2(18) . . ?

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
C5A N1A C1A C2A 1.3(3) . . . . ?
C5A N1A C1A C23A -177.1(2) . . . 2_765 ?
N1A C1A C2A C3A -2.1(4) . . . . ?
C23A C1A C2A C3A 176.3(2) 2_765 . . . ?
C1A C2A C3A C4A 0.9(4) . . . . ?
C2A C3A C4A C5A 0.9(4) . . . . ?
C1A N1A C5A C4A 0.7(3) . . . . ?
C1A N1A C5A C6A -177.90(19) . . . . ?
C3A C4A C5A N1A -1.7(4) . . . . ?
C3A C4A C5A C6A 176.8(2) . . . . ?
C7A N2A C6A O1A -1.4(3) . . . . ?
C7A N2A C6A C5A 176.9(2) . . . . ?
N1A C5A C6A O1A -173.9(2) . . . . ?
C4A C5A C6A O1A 7.5(3) . . . . ?
N1A C5A C6A N2A 7.8(3) . . . . ?
C4A C5A C6A N2A -170.8(2) . . . . ?
C6A N2A C7A C8A 172.6(2) . . . . ?
N2A C7A C8A C21A 80.0(3) . . . . ?
N2A C7A C8A C9A -107.1(3) . . . . ?
C21A C8A C9A C10A -178.9(2) . . . . ?
C7A C8A C9A C10A 8.3(3) . . . . ?
C21A C8A C9A C14A 1.3(3) . . . . ?
C7A C8A C9A C14A -171.5(2) . . . . ?
C8A C9A C10A C11A -177.8(2) . . . . ?
C14A C9A C10A C11A 2.1(3) . . . . ?
C9A C10A C11A C12A -1.5(4) . . . . ?
C10A C11A C12A C13A -0.1(4) . . . . ?
C11A C12A C13A C14A 1.1(4) . . . . ?
C12A C13A C14A C15A 178.2(2) . . . . ?
C12A C13A C14A C9A -0.5(3) . . . . ?
C8A C9A C14A C15A 0.1(3) . . . . ?
C10A C9A C14A C15A -179.8(2) . . . . ?
C8A C9A C14A C13A 178.8(2) . . . . ?
C10A C9A C14A C13A -1.0(3) . . . . ?
C13A C14A C15A C16A 179.7(2) . . . . ?
C9A C14A C15A C16A -1.6(3) . . . . ?
C13A C14A C15A C22A -2.1(3) . . . . ?
C9A C14A C15A C22A 176.6(2) . . . . ?
C14A C15A C16A C17A -179.6(2) . . . . ?
C22A C15A C16A C17A 2.1(3) . . . . ?
C14A C15A C16A C21A 1.8(3) . . . . ?
C22A C15A C16A C21A -176.45(19) . . . . ?
C15A C16A C17A C18A -178.3(2) . . . . ?
C21A C16A C17A C18A 0.3(3) . . . . ?
C16A C17A C18A C19A -0.1(4) . . . . ?
C17A C18A C19A C20A -0.3(4) . . . . ?
C18A C19A C20A C21A 0.5(4) . . . . ?
C9A C8A C21A C16A -1.1(3) . . . . ?
C7A C8A C21A C16A 171.88(19) . . . . ?
C9A C8A C21A C20A -180.0(2) . . . . ?
C7A C8A C21A C20A -7.1(3) . . . . ?
C15A C16A C21A C8A -0.5(3) . . . . ?
C17A C16A C21A C8A -179.1(2) . . . . ?
C15A C16A C21A C20A 178.5(2) . . . . ?
C17A C16A C21A C20A -0.2(3) . . . . ?
C19A C20A C21A C8A 178.7(2) . . . . ?
C19A C20A C21A C16A -0.2(3) . . . . ?
C23A N3A C22A C15A -174.2(2) . . . . ?
C14A C15A C22A N3A 97.3(3) . . . . ?
C16A C15A C22A N3A -84.4(3) . . . . ?
C22A N3A C23A O2A 5.0(3) . . . . ?
C22A N3A C23A C1A -174.8(2) . . . 2_765 ?
C2E Cl2D C1D C2D 44.0(6) . . . . ?
C2E Cl2D C1D Cl1D 161.7(8) . . . . ?
C1E Cl1D C1D C2D 3.9(3) . . . . ?
C1E Cl1D C1D Cl2D -115.7(5) . . . . ?
Cl2D C1D C2D Cl4D -61.7(4) . . . . ?
Cl1D C1D C2D Cl4D 173.2(2) . . . . ?
Cl2D C1D C2D Cl3D 66.2(5) . . . . ?
Cl1D C1D C2D Cl3D -59.0(4) . . . . ?
C2E Cl4D C2D C1D 4.2(3) . . . . ?
C2E Cl4D C2D Cl3D -117.3(5) . . . . ?
C1E Cl3D C2D C1D 43.3(5) . . . . ?
C1E Cl3D C2D Cl4D 162.3(7) . . . . ?
C2D Cl3D C1E C2E -46.0(5) . . . . ?
C2D Cl3D C1E Cl1D -166.4(7) . . . . ?
C1D Cl1D C1E C2E -0.5(3) . . . . ?
C1D Cl1D C1E Cl3D 122.4(5) . . . . ?
Cl3D C1E C2E Cl2D -66.0(5) . . . . ?
Cl1D C1E C2E Cl2D 62.7(4) . . . . ?
Cl3D C1E C2E Cl4D 60.7(4) . . . . ?
Cl1D C1E C2E Cl4D -170.5(2) . . . . ?
C1D Cl2D C2E C1E -47.6(6) . . . . ?
C1D Cl2D C2E Cl4D -167.5(8) . . . . ?
C2D Cl4D C2E C1E -1.3(3) . . . . ?
C2D Cl4D C2E Cl2D 121.0(5) . . . . ?
C6B C1B C2B C3B 0.0(3) 2_565 . . . ?
C1B C2B C3B C4B -0.3(4) . . . . ?
C2B C3B C4B C5B 0.2(3) . . . . ?
C6B N1B C5B C4B -179.59(19) . . . . ?
C6B N1B C5B C6B 0.5(3) . . . 2_565 ?
C3B C4B C5B N1B -179.8(2) . . . . ?
C3B C4B C5B C6B 0.1(3) . . . 2_565 ?
C5B N1B C6B C1B 179.5(2) . . . 2_565 ?
C5B N1B C6B C5B -0.5(3) . . . 2_565 ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_a2014496_cgm155_17_19
_database_code_depnum_ccdc_archive 'CCDC 1850668'
_audit_update_record             
;
2018-07-29 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;

_audit_creation_date             2015-05-18T15:57:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C46 H34 N6 O4, C12 H8 N2 O, 2(C2 H2 Cl4)'
_chemical_formula_sum            'C62 H46 Cl8 N8 O5'
_chemical_formula_weight         1266.67
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_Int_Tables_number      33
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   34.5017(4)
_cell_length_b                   10.56728(12)
_cell_length_c                   14.7887(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5391.81(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    20030
_cell_measurement_theta_min      3.904
_cell_measurement_theta_max      76.393
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.1935
_exptl_crystal_size_mid          0.0825
_exptl_crystal_size_min          0.046
_exptl_crystal_density_diffrn    1.56
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2600
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 6 -5 0.0279
1 -3 2 0.0478
1 1 10 0.0858
1 0 0 0.0246
-1 0 0 0.0214
-1 0 -3 0.0591
0 2 1 0.0813


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.347
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
        (compiled Dec  3 2012,18:21:49)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_T_max  0.83

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_ambient_temperature      100.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Nova (Cu) X-ray micro-source'
_diffrn_radiation_monochromator  'Multilayer optics'
_diffrn_source_voltage           50
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_radiation_probe          x-ray
_diffrn_detector_area_resol_mean 5.2012
_diffrn_orient_matrix_ub_11      -0.0272411
_diffrn_orient_matrix_ub_12      -0.0662932
_diffrn_orient_matrix_ub_13      -0.0677021
_diffrn_orient_matrix_ub_21      -0.0351233
_diffrn_orient_matrix_ub_22      0.0359714
_diffrn_orient_matrix_ub_23      0.0590332
_diffrn_orient_matrix_ub_31      -0.0043451
_diffrn_orient_matrix_ub_32      0.124741
_diffrn_orient_matrix_ub_33      -0.0527353
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0846
_diffrn_reflns_number            48460
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.561
_diffrn_reflns_theta_max         72.999
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_max 0.867
_reflns_number_total             9342
_reflns_number_gt                8910
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -117.00  -27.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9506  -37.0000   90.0000 90

#__ type_ start__ end____ width___ exp.time_
  2 omega   21.00   67.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9506  -37.0000   30.0000 46

#__ type_ start__ end____ width___ exp.time_
  3 omega   70.00   97.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9506  149.0000   75.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega  -29.00   -3.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9506  -37.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega  102.00  152.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  120.0000 50

#__ type_ start__ end____ width___ exp.time_
  6 omega   36.00   68.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -30.0000 32

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00   69.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -60.0000 29

#__ type_ start__ end____ width___ exp.time_
  8 omega   35.00   65.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000    0.0000 30

#__ type_ start__ end____ width___ exp.time_
  9 omega   42.00   68.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   42.00  105.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000  120.0000 63

#__ type_ start__ end____ width___ exp.time_
 11 omega   46.00   71.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 12 omega  117.00  144.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
 13 omega   44.00   78.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000 -150.0000 34

#__ type_ start__ end____ width___ exp.time_
 14 omega  -66.00   33.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9506   57.0000 -120.0000 99

#__ type_ start__ end____ width___ exp.time_
 15 omega -114.00  -21.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9506  -57.0000    0.0000 93

#__ type_ start__ end____ width___ exp.time_
 16 omega   22.00   98.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9506 -125.0000  -30.0000 76

#__ type_ start__ end____ width___ exp.time_
 17 omega   74.00  100.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9506  149.0000   75.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega -161.00 -112.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000 -111.0000  -30.0000 49

#__ type_ start__ end____ width___ exp.time_
 19 omega   35.00   69.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -90.0000 34

#__ type_ start__ end____ width___ exp.time_
 20 omega   38.00  116.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000 -150.0000 78

#__ type_ start__ end____ width___ exp.time_
 21 omega   38.00   81.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000  -60.0000 43

#__ type_ start__ end____ width___ exp.time_
 22 omega   39.00   82.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000   30.0000 43

#__ type_ start__ end____ width___ exp.time_
 23 omega  102.00  151.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000 -150.0000 49

#__ type_ start__ end____ width___ exp.time_
 24 omega  106.00  132.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 25 omega   61.00   91.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000  -90.0000 30

#__ type_ start__ end____ width___ exp.time_
 26 omega   35.00   60.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 27 omega   37.00   63.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 28 omega   85.00  116.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000   90.0000 31

#__ type_ start__ end____ width___ exp.time_
 29 omega   49.00  108.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000    0.0000 59

#__ type_ start__ end____ width___ exp.time_
 30 omega   88.00  142.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000 -180.0000 54

#__ type_ start__ end____ width___ exp.time_
 31 omega  133.00  158.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 32 omega   39.00   75.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -180.0000 36

#__ type_ start__ end____ width___ exp.time_
 33 omega   86.00  133.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000   90.0000 47

#__ type_ start__ end____ width___ exp.time_
 34 omega   38.00   65.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
 35 omega   83.00  114.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000  -60.0000 31

#__ type_ start__ end____ width___ exp.time_
 36 omega   30.00  115.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000 -180.0000 85
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_structure_solution    'OLEX2 (Dolomanov et al, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond v.3.2f (Crystal Impact GbR, 2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0452P)²+3.6966P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9342
_refine_ls_number_parameters     748
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0963
_refine_ls_wR_factor_gt          0.0939
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 3219 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.050(10)
_refine_diff_density_max         1.184
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.057

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 248
H 184
Cl 32
N 32
O 20

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.34803(8) 0.2062(3) 0.3998(2) 0.0214(6) Uani 1 d . .
O2A O 0.32243(8) 0.8628(3) 0.3640(2) 0.0216(6) Uani 1 d . .
O3A O 0.00176(8) 0.7237(2) 0.4289(2) 0.0191(6) Uani 1 d . .
O4A O 0.03293(8) 0.0693(2) 0.4617(2) 0.0185(6) Uani 1 d . .
N1A N 0.28866(9) 0.2840(3) 0.3662(3) 0.0161(7) Uani 1 d . .
H1A H 0.2742 0.3502 0.3532 0.019 Uiso 1 calc . .
N2A N 0.31936(9) 0.5263(3) 0.3706(2) 0.0140(6) Uani 1 d . .
N3A N 0.27056(9) 0.7317(3) 0.3598(3) 0.0162(7) Uani 1 d . .
H3A H 0.2615 0.6539 0.3605 0.019 Uiso 1 calc . .
N4A N 0.06111(9) 0.6401(3) 0.4012(3) 0.0163(7) Uani 1 d . .
H4A H 0.076 0.5724 0.3995 0.02 Uiso 1 calc . .
N5A N 0.03148(9) 0.4005(3) 0.4253(2) 0.0151(6) Uani 1 d . .
N6A N 0.07751(9) 0.1930(3) 0.3908(2) 0.0152(7) Uani 1 d . .
H6A H 0.0844 0.2701 0.3751 0.018 Uiso 1 calc . .
C1A C 0.32689(11) 0.2954(3) 0.3805(3) 0.0145(7) Uani 1 d . .
C2A C 0.34388(11) 0.4272(3) 0.3732(3) 0.0155(7) Uani 1 d . .
C3A C 0.38383(11) 0.4390(4) 0.3714(3) 0.0194(8) Uani 1 d . .
H3AA H 0.3999 0.366 0.3728 0.023 Uiso 1 calc . .
C4A C 0.40011(11) 0.5593(4) 0.3674(3) 0.0196(8) Uani 1 d . .
H4AA H 0.4274 0.5703 0.3659 0.024 Uiso 1 calc . .
C5A C 0.37531(11) 0.6630(4) 0.3657(3) 0.0181(8) Uani 1 d . .
H5A H 0.3853 0.7467 0.3638 0.022 Uiso 1 calc . .
C6A C 0.33547(11) 0.6414(3) 0.3667(3) 0.0150(7) Uani 1 d . .
C7A C 0.30879(11) 0.7550(3) 0.3631(3) 0.0162(7) Uani 1 d . .
C8A C 0.24464(11) 0.8415(4) 0.3550(3) 0.0191(8) Uani 1 d . .
H8AA H 0.2494 0.8868 0.2975 0.023 Uiso 1 calc . .
H8AB H 0.251 0.9 0.4052 0.023 Uiso 1 calc . .
C9A C 0.20234(11) 0.8073(3) 0.3606(3) 0.0168(8) Uani 1 d . .
C10A C 0.18018(11) 0.7947(3) 0.2823(3) 0.0171(8) Uani 1 d . .
C11A C 0.19712(13) 0.8038(4) 0.1939(3) 0.0234(9) Uani 1 d . .
H11A H 0.2244 0.8149 0.1887 0.028 Uiso 1 calc . .
C12A C 0.17556(15) 0.7972(4) 0.1177(4) 0.0288(10) Uani 1 d . .
H12A H 0.1877 0.8047 0.0602 0.035 Uiso 1 calc . .
C13A C 0.13490(14) 0.7791(4) 0.1234(4) 0.0278(10) Uani 1 d . .
H13A H 0.1199 0.7745 0.0697 0.033 Uiso 1 calc . .
C14A C 0.11750(13) 0.7683(4) 0.2047(3) 0.0244(9) Uani 1 d . .
H14A H 0.0903 0.7551 0.2068 0.029 Uiso 1 calc . .
C15A C 0.13863(11) 0.7761(3) 0.2880(3) 0.0181(8) Uani 1 d . .
C16A C 0.12064(11) 0.7691(3) 0.3738(3) 0.0181(8) Uani 1 d . .
C17A C 0.14349(11) 0.7773(3) 0.4523(3) 0.0162(8) Uani 1 d . .
C18A C 0.12625(12) 0.7679(4) 0.5402(3) 0.0213(9) Uani 1 d . .
H18A H 0.0993 0.7515 0.5452 0.026 Uiso 1 calc . .
C19A C 0.14778(14) 0.7821(4) 0.6168(3) 0.0274(10) Uani 1 d . .
H19A H 0.1357 0.7751 0.6744 0.033 Uiso 1 calc . .
C20A C 0.18786(14) 0.8071(4) 0.6110(3) 0.0270(10) Uani 1 d . .
H20A H 0.2025 0.8199 0.6647 0.032 Uiso 1 calc . .
C21A C 0.20576(12) 0.8132(4) 0.5291(3) 0.0214(9) Uani 1 d . .
H21A H 0.2329 0.8278 0.5267 0.026 Uiso 1 calc . .
C22A C 0.18467(11) 0.7980(3) 0.4465(3) 0.0166(8) Uani 1 d . .
C23A C 0.07698(11) 0.7662(3) 0.3814(3) 0.0209(9) Uani 1 d . .
H23A H 0.0689 0.8252 0.4299 0.025 Uiso 1 calc . .
H23B H 0.0657 0.797 0.324 0.025 Uiso 1 calc . .
C24A C 0.02341(11) 0.6311(3) 0.4219(3) 0.0148(7) Uani 1 d . .
C25A C 0.00747(11) 0.4991(3) 0.4354(3) 0.0141(7) Uani 1 d . .
C26A C -0.03165(11) 0.4870(4) 0.4566(3) 0.0173(8) Uani 1 d . .
H26A H -0.0475 0.5597 0.4645 0.021 Uiso 1 calc . .
C27A C -0.04714(12) 0.3662(4) 0.4659(3) 0.0198(8) Uani 1 d . .
H27A H -0.074 0.3545 0.4777 0.024 Uiso 1 calc . .
C28A C -0.02241(12) 0.2630(4) 0.4576(3) 0.0182(8) Uani 1 d . .
H28A H -0.0319 0.1792 0.4649 0.022 Uiso 1 calc . .
C29A C 0.01644(11) 0.2852(3) 0.4383(3) 0.0137(7) Uani 1 d . .
C30A C 0.04335(11) 0.1725(3) 0.4311(3) 0.0144(7) Uani 1 d . .
C31A C 0.10323(11) 0.0854(3) 0.3730(3) 0.0178(8) Uani 1 d . .
H31A H 0.0963 0.048 0.3137 0.021 Uiso 1 calc . .
H31B H 0.0988 0.02 0.4198 0.021 Uiso 1 calc . .
C32A C 0.14573(11) 0.1192(3) 0.3721(3) 0.0155(7) Uani 1 d . .
C33A C 0.16589(11) 0.1282(3) 0.4546(3) 0.0162(8) Uani 1 d . .
C34A C 0.14613(12) 0.1151(4) 0.5398(3) 0.0206(8) Uani 1 d . .
H34A H 0.1189 0.1012 0.5403 0.025 Uiso 1 calc . .
C35A C 0.16553(14) 0.1223(4) 0.6194(3) 0.0270(9) Uani 1 d . .
H35A H 0.1519 0.1117 0.6746 0.032 Uiso 1 calc . .
C36A C 0.20580(15) 0.1453(4) 0.6207(3) 0.0286(10) Uani 1 d . .
H36A H 0.219 0.1519 0.6769 0.034 Uiso 1 calc . .
C37A C 0.22585(13) 0.1582(4) 0.5422(3) 0.0237(9) Uani 1 d . .
H37A H 0.2529 0.1739 0.5446 0.028 Uiso 1 calc . .
C38A C 0.20718(11) 0.1486(3) 0.4556(3) 0.0165(8) Uani 1 d . .
C39A C 0.22776(11) 0.1549(3) 0.3731(3) 0.0173(8) Uani 1 d . .
C40A C 0.20763(11) 0.1469(3) 0.2902(3) 0.0162(8) Uani 1 d . .
C41A C 0.22719(13) 0.1517(4) 0.2046(3) 0.0223(9) Uani 1 d . .
H41A H 0.2546 0.16 0.2035 0.027 Uiso 1 calc . .
C42A C 0.20766(14) 0.1446(4) 0.1255(3) 0.0259(9) Uani 1 d . .
H42A H 0.2215 0.1464 0.07 0.031 Uiso 1 calc . .
C43A C 0.16648(14) 0.1346(4) 0.1245(3) 0.0256(9) Uani 1 d . .
H43A H 0.1529 0.1318 0.0687 0.031 Uiso 1 calc . .
C44A C 0.14667(12) 0.1289(4) 0.2045(3) 0.0207(8) Uani 1 d . .
H44A H 0.1192 0.1225 0.2032 0.025 Uiso 1 calc . .
C45A C 0.16596(11) 0.1325(3) 0.2900(3) 0.0157(7) Uani 1 d . .
C46A C 0.27179(11) 0.1571(3) 0.3731(3) 0.0211(8) Uani 1 d . .
H46A H 0.2812 0.117 0.4295 0.025 Uiso 1 calc . .
H46B H 0.2812 0.1054 0.3218 0.025 Uiso 1 calc . .
O1B O 0.23945(9) 0.4886(3) 0.2851(3) 0.0282(7) Uani 1 d . .
N1B N 0.20368(11) 0.4728(3) 0.2994(3) 0.0213(8) Uani 1 d . .
N2B N 0.12386(12) 0.4380(3) 0.3278(3) 0.0270(8) Uani 1 d . .
C1B C 0.19012(13) 0.4656(3) 0.3857(3) 0.0189(8) Uani 1 d . .
C2B C 0.21494(12) 0.4773(3) 0.4612(3) 0.0199(8) Uani 1 d . .
H2B H 0.2419 0.4905 0.4529 0.024 Uiso 1 calc . .
C3B C 0.19962(13) 0.4695(4) 0.5461(3) 0.0218(9) Uani 1 d . .
H3B H 0.2161 0.4779 0.5973 0.026 Uiso 1 calc . .
C4B C 0.15920(14) 0.4487(4) 0.5585(3) 0.0234(9) Uani 1 d . .
H4B H 0.1489 0.4427 0.618 0.028 Uiso 1 calc . .
C5B C 0.13525(12) 0.4373(4) 0.4866(3) 0.0234(9) Uani 1 d . .
H5B H 0.1084 0.4222 0.4963 0.028 Uiso 1 calc . .
C6B C 0.14944(13) 0.4475(4) 0.3977(3) 0.0205(9) Uani 1 d . .
C7B C 0.13852(15) 0.4468(4) 0.2440(4) 0.0290(11) Uani 1 d . .
C8B C 0.11231(15) 0.4382(4) 0.1690(4) 0.0350(12) Uani 1 d . .
H8B H 0.0853 0.4279 0.179 0.042 Uiso 1 calc . .
C9B C 0.12642(16) 0.4448(4) 0.0836(4) 0.0370(12) Uani 1 d . .
H9B H 0.1091 0.4385 0.0339 0.044 Uiso 1 calc . .
C10B C 0.16545(18) 0.4606(4) 0.0677(3) 0.0339(12) Uani 1 d . .
H10B H 0.1743 0.4651 0.007 0.041 Uiso 1 calc . .
C11B C 0.19233(16) 0.4702(4) 0.1375(4) 0.0307(11) Uani 1 d . .
H11B H 0.2191 0.4812 0.1253 0.037 Uiso 1 calc . .
C12B C 0.17838(16) 0.4628(4) 0.2273(3) 0.0289(11) Uani 1 d . .
Cl1D Cl -0.00946(3) 0.37075(10) 0.69095(8) 0.0267(2) Uani 1 d . .
Cl2D Cl 0.06753(3) 0.26161(8) 0.66439(8) 0.0246(2) Uani 1 d . .
Cl3D Cl 0.05926(3) 0.56149(9) 0.62467(7) 0.0229(2) Uani 1 d . .
Cl4D Cl 0.10124(3) 0.49585(10) 0.78878(8) 0.0239(2) Uani 1 d . .
C1D C 0.03889(12) 0.3632(4) 0.7323(3) 0.0205(8) Uani 1 d . .
H1D H 0.0384 0.3293 0.7954 0.025 Uiso 1 calc . .
C2D C 0.05539(12) 0.4975(4) 0.7342(3) 0.0189(8) Uani 1 d . .
H2D H 0.0374 0.5521 0.7702 0.023 Uiso 1 calc . .
Cl5D Cl -0.05806(3) 0.08403(10) 0.16248(9) 0.0294(2) Uani 1 d . .
Cl6D Cl 0.00538(3) -0.02630(10) 0.26467(8) 0.0279(2) Uani 1 d . .
Cl7D Cl 0.06010(3) 0.02426(12) 0.08493(9) 0.0322(3) Uani 1 d . .
Cl8D Cl 0.02481(3) 0.24484(10) 0.17027(11) 0.0399(3) Uani 1 d . .
C3D C -0.01137(12) 0.0154(4) 0.1560(3) 0.0215(8) Uani 1 d . .
H3D H -0.0134 -0.0638 0.1193 0.026 Uiso 1 calc . .
C4D C 0.01554(13) 0.1052(4) 0.1069(3) 0.0263(9) Uani 1 d . .
H4D H 0.0034 0.1294 0.0479 0.032 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   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
O1A C1A 1.226(5) . ?
O2A C7A 1.233(5) . ?
O3A C24A 1.236(5) . ?
O4A C30A 1.234(5) . ?
N1A C1A 1.341(5) . ?
N1A C46A 1.465(5) . ?
N2A C2A 1.347(5) . ?
N2A C6A 1.338(5) . ?
N3A C7A 1.343(5) . ?
N3A C8A 1.467(5) . ?
N4A C23A 1.470(5) . ?
N4A C24A 1.340(5) . ?
N5A C25A 1.340(5) . ?
N5A C29A 1.339(5) . ?
N6A C30A 1.339(5) . ?
N6A C31A 1.466(5) . ?
C1A C2A 1.515(5) . ?
C2A C3A 1.384(5) . ?
C3A C4A 1.391(5) . ?
C4A C5A 1.391(5) . ?
C5A C6A 1.393(5) . ?
C6A C7A 1.514(5) . ?
C8A C9A 1.506(5) . ?
C9A C10A 1.394(6) . ?
C9A C22A 1.412(6) . ?
C10A C11A 1.436(6) . ?
C10A C15A 1.449(5) . ?
C11A C12A 1.352(7) . ?
C12A C13A 1.419(7) . ?
C13A C14A 1.349(7) . ?
C14A C15A 1.434(6) . ?
C15A C16A 1.415(6) . ?
C16A C17A 1.406(6) . ?
C16A C23A 1.511(5) . ?
C17A C18A 1.433(6) . ?
C17A C22A 1.440(5) . ?
C18A C19A 1.363(7) . ?
C19A C20A 1.410(7) . ?
C20A C21A 1.362(7) . ?
C21A C22A 1.431(6) . ?
C24A C25A 1.512(5) . ?
C25A C26A 1.391(5) . ?
C26A C27A 1.390(6) . ?
C27A C28A 1.390(5) . ?
C28A C29A 1.390(6) . ?
C29A C30A 1.514(5) . ?
C31A C32A 1.509(5) . ?
C32A C33A 1.407(6) . ?
C32A C45A 1.408(6) . ?
C33A C34A 1.439(6) . ?
C33A C38A 1.441(5) . ?
C34A C35A 1.356(7) . ?
C35A C36A 1.411(7) . ?
C36A C37A 1.358(7) . ?
C37A C38A 1.437(6) . ?
C38A C39A 1.412(6) . ?
C39A C40A 1.412(6) . ?
C39A C46A 1.519(5) . ?
C40A C41A 1.435(6) . ?
C40A C45A 1.446(5) . ?
C41A C42A 1.352(7) . ?
C42A C43A 1.425(7) . ?
C43A C44A 1.367(7) . ?
C44A C45A 1.430(6) . ?
O1B N1B 1.263(5) . ?
N1B C1B 1.362(6) . ?
N1B C12B 1.383(6) . ?
N2B C6B 1.363(6) . ?
N2B C7B 1.342(7) . ?
C1B C2B 1.412(6) . ?
C1B C6B 1.428(6) . ?
C2B C3B 1.365(6) . ?
C3B C4B 1.424(6) . ?
C4B C5B 1.352(7) . ?
C5B C6B 1.407(7) . ?
C7B C8B 1.435(7) . ?
C7B C12B 1.408(7) . ?
C8B C9B 1.354(9) . ?
C9B C10B 1.377(8) . ?
C10B C11B 1.392(7) . ?
C11B C12B 1.413(7) . ?
Cl1D C1D 1.779(4) . ?
Cl2D C1D 1.771(4) . ?
Cl3D C2D 1.760(4) . ?
Cl4D C2D 1.776(4) . ?
C1D C2D 1.530(6) . ?
Cl5D C3D 1.769(4) . ?
Cl6D C3D 1.764(5) . ?
Cl7D C4D 1.789(5) . ?
Cl8D C4D 1.777(5) . ?
C3D C4D 1.513(6) . ?

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
C1A N1A C46A 117.5(3) . . ?
C6A N2A C2A 116.6(3) . . ?
C7A N3A C8A 117.1(3) . . ?
C24A N4A C23A 118.1(3) . . ?
C29A N5A C25A 116.9(3) . . ?
C30A N6A C31A 119.1(3) . . ?
O1A C1A N1A 123.5(3) . . ?
O1A C1A C2A 119.6(3) . . ?
N1A C1A C2A 116.9(3) . . ?
N2A C2A C1A 118.3(3) . . ?
N2A C2A C3A 123.7(3) . . ?
C3A C2A C1A 118.0(3) . . ?
C2A C3A C4A 119.0(3) . . ?
C5A C4A C3A 118.2(3) . . ?
C4A C5A C6A 118.5(3) . . ?
N2A C6A C5A 124.0(3) . . ?
N2A C6A C7A 118.0(3) . . ?
C5A C6A C7A 118.0(3) . . ?
O2A C7A N3A 123.0(3) . . ?
O2A C7A C6A 120.0(3) . . ?
N3A C7A C6A 116.9(3) . . ?
N3A C8A C9A 113.5(3) . . ?
C10A C9A C8A 120.6(4) . . ?
C10A C9A C22A 120.2(4) . . ?
C22A C9A C8A 119.0(4) . . ?
C9A C10A C11A 121.8(4) . . ?
C9A C10A C15A 120.5(4) . . ?
C11A C10A C15A 117.7(4) . . ?
C12A C11A C10A 122.1(4) . . ?
C11A C12A C13A 120.1(5) . . ?
C14A C13A C12A 120.3(5) . . ?
C13A C14A C15A 122.3(4) . . ?
C14A C15A C10A 117.4(4) . . ?
C16A C15A C10A 119.5(4) . . ?
C16A C15A C14A 123.0(4) . . ?
C15A C16A C23A 120.4(4) . . ?
C17A C16A C15A 119.4(4) . . ?
C17A C16A C23A 119.9(4) . . ?
C16A C17A C18A 120.8(4) . . ?
C16A C17A C22A 120.9(4) . . ?
C18A C17A C22A 118.3(4) . . ?
C19A C18A C17A 121.4(4) . . ?
C18A C19A C20A 120.3(4) . . ?
C21A C20A C19A 120.5(4) . . ?
C20A C21A C22A 121.6(4) . . ?
C9A C22A C17A 119.4(4) . . ?
C9A C22A C21A 122.7(4) . . ?
C21A C22A C17A 117.9(4) . . ?
N4A C23A C16A 113.9(3) . . ?
O3A C24A N4A 123.4(3) . . ?
O3A C24A C25A 120.0(3) . . ?
N4A C24A C25A 116.7(3) . . ?
N5A C25A C24A 118.5(3) . . ?
N5A C25A C26A 123.6(3) . . ?
C26A C25A C24A 117.9(3) . . ?
C27A C26A C25A 118.7(3) . . ?
C28A C27A C26A 118.4(4) . . ?
C27A C28A C29A 118.5(4) . . ?
N5A C29A C28A 123.8(3) . . ?
N5A C29A C30A 117.9(3) . . ?
C28A C29A C30A 118.2(3) . . ?
O4A C30A N6A 124.3(3) . . ?
O4A C30A C29A 119.4(3) . . ?
N6A C30A C29A 116.3(3) . . ?
N6A C31A C32A 113.9(3) . . ?
C33A C32A C31A 119.3(4) . . ?
C33A C32A C45A 119.7(3) . . ?
C45A C32A C31A 120.8(4) . . ?
C32A C33A C34A 121.2(4) . . ?
C32A C33A C38A 120.5(4) . . ?
C34A C33A C38A 118.3(4) . . ?
C35A C34A C33A 121.4(4) . . ?
C34A C35A C36A 120.5(4) . . ?
C37A C36A C35A 120.5(4) . . ?
C36A C37A C38A 121.8(4) . . ?
C37A C38A C33A 117.6(4) . . ?
C39A C38A C33A 119.7(4) . . ?
C39A C38A C37A 122.7(4) . . ?
C38A C39A C40A 120.0(3) . . ?
C38A C39A C46A 120.2(4) . . ?
C40A C39A C46A 119.5(4) . . ?
C39A C40A C41A 122.2(4) . . ?
C39A C40A C45A 119.8(4) . . ?
C41A C40A C45A 118.0(4) . . ?
C42A C41A C40A 121.8(4) . . ?
C41A C42A C43A 120.7(4) . . ?
C44A C43A C42A 119.5(4) . . ?
C43A C44A C45A 122.1(4) . . ?
C32A C45A C40A 120.1(4) . . ?
C32A C45A C44A 122.0(4) . . ?
C44A C45A C40A 117.9(4) . . ?
N1A C46A C39A 114.3(3) . . ?
O1B N1B C1B 120.0(4) . . ?
O1B N1B C12B 119.8(4) . . ?
C1B N1B C12B 120.2(4) . . ?
C7B N2B C6B 116.8(4) . . ?
N1B C1B C2B 121.8(4) . . ?
N1B C1B C6B 117.5(4) . . ?
C2B C1B C6B 120.7(4) . . ?
C3B C2B C1B 119.1(4) . . ?
C2B C3B C4B 120.5(4) . . ?
C5B C4B C3B 120.7(4) . . ?
C4B C5B C6B 121.0(4) . . ?
N2B C6B C1B 123.5(4) . . ?
N2B C6B C5B 118.5(4) . . ?
C5B C6B C1B 117.9(4) . . ?
N2B C7B C8B 118.2(5) . . ?
N2B C7B C12B 122.6(4) . . ?
C12B C7B C8B 119.2(5) . . ?
C9B C8B C7B 119.4(5) . . ?
C8B C9B C10B 121.2(5) . . ?
C9B C10B C11B 122.2(5) . . ?
C10B C11B C12B 117.8(5) . . ?
N1B C12B C7B 119.3(4) . . ?
N1B C12B C11B 120.3(5) . . ?
C7B C12B C11B 120.3(5) . . ?
Cl2D C1D Cl1D 110.8(2) . . ?
C2D C1D Cl1D 108.3(3) . . ?
C2D C1D Cl2D 111.4(3) . . ?
Cl3D C2D Cl4D 110.8(2) . . ?
C1D C2D Cl3D 111.6(3) . . ?
C1D C2D Cl4D 109.3(3) . . ?
Cl6D C3D Cl5D 110.6(3) . . ?
C4D C3D Cl5D 109.1(3) . . ?
C4D C3D Cl6D 113.1(3) . . ?
Cl8D C4D Cl7D 109.7(2) . . ?
C3D C4D Cl7D 108.3(3) . . ?
C3D C4D Cl8D 112.2(3) . . ?
####################################################################### 
# 
# 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_a20170101_cgm3016a1
_database_code_depnum_ccdc_archive 'CCDC 1850669'
_audit_update_record             
;
2018-07-29 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;

_audit_creation_date             2017-06-22T13:15:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C46 H34 N6 O4, C12 H8 N2 O2, 4(C2 H2 Cl4)'
_chemical_formula_sum            'C66 H50 Cl16 N8 O6'
_chemical_formula_weight         1618.34
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   10.5616(3)
_cell_length_b                   23.6815(7)
_cell_length_c                   27.6022(5)
_cell_angle_alpha                94.092(2)
_cell_angle_beta                 92.8740(19)
_cell_angle_gamma                92.603(2)
_cell_volume                     6869.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    12739
_cell_measurement_theta_min      3.587
_cell_measurement_theta_max      73.857
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.439
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.046
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3288
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -1 1 0.2131
0 0 -1 0.0328
-5 1 1 0.218
0 0 1 0.0312
0 1 0 0.0164
0 -3 -5 0.0223
0 -1 0 0.0295


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    6.346
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.206
_exptl_absorpt_correction_T_max  0.789

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Nova( Cu) X-ray micro-source'
_diffrn_radiation_monochromator  'Multilayer optics'
_diffrn_source_voltage           50
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_radiation_probe          x-ray
_diffrn_detector_area_resol_mean 5.2012
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.1368704
_diffrn_orient_matrix_ub_12      0.0198501
_diffrn_orient_matrix_ub_13      0.0003892
_diffrn_orient_matrix_ub_21      -0.0509126
_diffrn_orient_matrix_ub_22      -0.0621316
_diffrn_orient_matrix_ub_23      -0.0014349
_diffrn_orient_matrix_ub_31      0.0074831
_diffrn_orient_matrix_ub_32      0.0030921
_diffrn_orient_matrix_ub_33      0.0560165
_diffrn_measurement_device       'four-circle κ-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.1033
_diffrn_reflns_number            53530
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.6
_diffrn_reflns_theta_max         69.996
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997

_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_number_total             25968
_reflns_number_gt                17707
_reflns_threshold_expression     'I > 2σ(I)'

_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  31.00   1.00    3.00    --  -41.33  57.00   0.00   95
  2  ω   -109.00 -16.00   1.00    3.00    --  -41.33 -57.00-150.00   93
  3  ω   -116.00 -88.00   1.00    3.00    --  -41.33 -99.00   0.00   28
  4  ω      4.00  98.00   1.00    3.00    --   41.33-125.00-180.00   94
  5  ω    -78.00 -45.00   1.00   12.00    --  -83.00   0.00-150.00   33
  6  ω    -66.00 -12.00   1.00   12.00    --  -83.00  45.00  90.00   54
  7  ω    -21.00   5.00   1.00   12.00    --  -83.00   0.00-150.00   26
  8  ω    -33.00  -5.00   1.00   12.00    --  -83.00  30.00 120.00   28
  9  ω     36.00  77.00   1.00   12.00    --  108.36 -45.00 -60.00   41
 10  ω     30.00  60.00   1.00   12.00    --  108.36 -30.00-150.00   30
 11  ω     41.00  67.00   1.00   12.00    --  108.36 -45.00 120.00   26
 12  ω     46.00  85.00   1.00   12.00    --  108.36 -94.00 150.00   39
 13  ω     28.00 109.00   1.00   12.00    --  108.36 -94.00 -30.00   81
 14  ω     26.00 138.00   1.00   12.00    --  108.36   0.00  60.00  112
 15  ω     24.00 109.00   1.00   12.00    --  108.36 -94.00  60.00   85
 16  ω     61.00  88.00   1.00   12.00    --  108.36 -61.00 -30.00   27
 17  ω     45.00  99.00   1.00   12.00    --  108.36-125.00 -60.00   54
 18  ω     45.00  77.00   1.00   12.00    --  108.36 -45.00  60.00   32
 19  ω     83.00 109.00   1.00   12.00    --  108.36 -94.00-120.00   26
 20  ω     91.00 151.00   1.00   12.00    --  108.36  45.00  90.00   60
 21  ω    121.00 158.00   1.00   12.00    --  108.36  61.00  30.00   37
 22  ω    109.00 136.00   1.00   12.00    --  108.36 -61.00 -30.00   27
 23  ω     33.00  61.00   1.00   12.00    --  108.36 -30.00  90.00   28
 24  ω     33.00 122.00   1.00   12.00    --  108.36-125.00-120.00   89
 25  ω     40.00  72.00   1.00   12.00    --  108.36 -45.00-120.00   32
 26  ω     25.00  66.00   1.00   12.00    --  108.36 -94.00-120.00   41
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#


_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1418P)²+29.1338P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         25968
_refine_ls_number_parameters     1831
_refine_ls_number_restraints     240
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.1021
_refine_ls_wR_factor_ref         0.3016
_refine_ls_wR_factor_gt          0.2662
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.526
_refine_diff_density_min         -2.487
_refine_diff_density_rms         0.127

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 264
H 200
Cl 64
N 32
O 24

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl10 Cl 0.58895(18) 0.06386(8) 0.41766(10) 0.0635(6) Uani 1 d . .
Cl11 Cl 0.6691(3) -0.02477(10) 0.49758(9) 0.0815(8) Uani 1 d . .
Cl12 Cl 0.8690(2) 0.05963(10) 0.48007(8) 0.0680(6) Uani 1 d . .
Cl9Z Cl 0.80694(17) 0.03042(8) 0.36475(7) 0.0497(4) Uani 1 d . .
C5Z C 0.7000(6) 0.0101(3) 0.4091(3) 0.0428(15) Uani 1 d . .
H5Z H 0.65258 -0.025827 0.396416 0.051 Uiso 1 calc . .
C6Z C 0.7757(8) -0.0009(3) 0.4551(3) 0.0484(17) Uani 1 d . .
H6Z H 0.833999 -0.031991 0.447106 0.058 Uiso 1 calc . .
Cl15 Cl 1.0509(4) 0.29520(15) 0.24850(15) 0.1098(11) Uani 1 d . .
Cl16 Cl 1.1980(3) 0.46769(13) 0.24017(11) 0.0503(6) Uani 0.701(4) d A 1
C7Z C 1.0430(11) 0.3637(5) 0.2345(4) 0.090(3) Uani 1 d . .
H7ZA H 0.993582 0.384495 0.259426 0.108 Uiso 0.299(4) calc A 2
H7Z H 0.99662 0.383866 0.260719 0.108 Uiso 0.701(4) calc A 1
C8Z C 1.1786(9) 0.3847(4) 0.2409(3) 0.075(3) Uani 1 d . .
H8Z H 1.21662 0.37258 0.272137 0.09 Uiso 1 calc A 1
Cl17 Cl 1.2745(3) 0.36511(14) 0.19329(11) 0.0567(7) Uani 0.701(4) d A 1
Cl13 Cl 0.9580(14) 0.3570(6) 0.1828(4) 0.1060(16) Uani 0.299(4) d A 2
Cl18 Cl 1.2717(6) 0.3381(3) 0.2133(3) 0.0567(7) Uani 0.299(4) d A 2
Cl19 Cl 0.6326(3) 0.44078(11) 0.00605(11) 0.0736(8) Uani 0.855(4) d B 1
Cl20 Cl 0.7671(2) 0.54842(10) -0.00942(9) 0.0674(6) Uani 1 d . .
Cl21 Cl 0.7270(2) 0.46030(11) 0.12009(10) 0.0650(7) Uani 0.855(4) d B 1
Cl22 Cl 0.9250(3) 0.45375(17) 0.05101(15) 0.0916(11) Uani 0.855(4) d B 1
C9Z C 0.7029(11) 0.5043(5) 0.0341(4) 0.053(2) Uani 0.855(4) d B 1
H9Z H 0.634307 0.525277 0.050087 0.064 Uiso 0.855(4) calc B 1
C10Z C 0.8027(8) 0.4950(4) 0.0730(4) 0.062(3) Uani 0.855(4) d B 1
H10Z H 0.840278 0.532592 0.086724 0.075 Uiso 0.855(4) calc B 1
Cl23 Cl 0.10018(15) 0.09427(8) 0.71414(7) 0.0493(4) Uani 1 d . .
Cl24 Cl 0.19650(16) 0.20460(7) 0.68955(6) 0.0427(4) Uani 1 d . .
Cl25 Cl 0.3371(2) 0.15158(9) 0.78362(6) 0.0567(5) Uani 1 d . .
Cl26 Cl 0.40594(14) 0.05860(7) 0.71799(6) 0.0411(4) Uani 1 d . .
C11Z C 0.2305(6) 0.1321(3) 0.6913(2) 0.0351(13) Uani 1 d . .
H11Z H 0.243667 0.116233 0.657448 0.042 Uiso 1 calc . .
C12Z C 0.3522(6) 0.1285(3) 0.7220(2) 0.0354(13) Uani 1 d . .
H12Z H 0.418422 0.153804 0.708775 0.043 Uiso 1 calc . .
Cl27 Cl 1.0674(3) 0.45095(12) 0.78026(12) 0.0908(9) Uani 1 d . .
Cl28 Cl 1.1029(3) 0.35034(15) 0.71350(9) 0.0898(8) Uani 1 d . .
Cl29 Cl 1.3516(2) 0.40692(12) 0.77621(10) 0.0793(7) Uani 1 d . .
Cl30 Cl 1.2414(2) 0.29566(9) 0.80194(7) 0.0630(6) Uani 1 d . .
C13Z C 1.1027(11) 0.3771(6) 0.7757(4) 0.085(3) Uani 1 d . .
H13Z H 1.035985 0.355254 0.791982 0.102 Uiso 1 calc . .
C14Z C 1.2210(10) 0.3733(5) 0.8019(4) 0.076(3) Uani 1 d . .
H14Z H 1.214445 0.389547 0.836122 0.091 Uiso 1 calc . .
Cl31 Cl 0.7565(2) 0.34231(11) 0.76360(12) 0.0822(5) Uani 1 d . .
Cl32 Cl 0.5278(2) 0.27045(11) 0.74487(12) 0.0822(5) Uani 1 d . .
Cl33 Cl 0.9198(2) 0.23333(11) 0.74857(10) 0.0711(4) Uani 1 d . .
Cl34 Cl 0.6902(2) 0.16193(11) 0.73251(10) 0.0711(4) Uani 1 d . .
O1 O 0.6980(4) 0.08232(17) 0.02217(14) 0.0300(8) Uani 1 d . .
O2 O 0.6780(4) 0.24309(17) -0.10557(15) 0.0311(9) Uani 1 d . .
N4 N 0.6801(4) 0.20471(19) -0.07414(17) 0.0247(9) Uani 1 d . .
N5CA N 0.6926(4) 0.12157(19) -0.00823(17) 0.0240(9) Uani 1 d . .
C1D C 0.6560(5) 0.1487(2) -0.0902(2) 0.0248(11) Uani 1 d . .
C2D C 0.6236(5) 0.1332(3) -0.1397(2) 0.0299(12) Uani 1 d . .
H2D H 0.617017 0.161361 -0.16239 0.036 Uiso 1 calc . .
C3D C 0.6019(6) 0.0776(3) -0.1546(2) 0.0359(13) Uani 1 d . .
H3D H 0.57804 0.06721 -0.18774 0.043 Uiso 1 calc . .
C4D C 0.6141(6) 0.0350(3) -0.1217(2) 0.0367(14) Uani 1 d . .
H4D H 0.602311 -0.003714 -0.133272 0.044 Uiso 1 calc . .
C5D C 0.6428(5) 0.0491(3) -0.0736(2) 0.0324(13) Uani 1 d . .
H5D H 0.648995 0.020251 -0.051455 0.039 Uiso 1 calc . .
C6D C 0.6633(5) 0.1067(2) -0.0566(2) 0.0258(11) Uani 1 d . .
C7D C 0.7170(5) 0.1775(2) 0.0078(2) 0.0248(11) Uani 1 d . .
C8D C 0.7500(5) 0.1926(3) 0.0572(2) 0.0291(12) Uani 1 d . .
H8D H 0.758778 0.164185 0.07958 0.035 Uiso 1 calc . .
C9D C 0.7693(5) 0.2490(3) 0.0725(2) 0.0331(13) Uani 1 d . .
H9D H 0.792411 0.259604 0.105702 0.04 Uiso 1 calc . .
C10D C 0.7553(5) 0.2912(3) 0.0395(2) 0.0342(13) Uani 1 d . .
H10D H 0.766602 0.329906 0.051036 0.041 Uiso 1 calc . .
C11D C 0.7255(5) 0.2777(3) -0.0091(2) 0.0315(13) Uani 1 d . .
H11D H 0.717547 0.30649 -0.031132 0.038 Uiso 1 calc . .
C12D C 0.7072(5) 0.2201(2) -0.0254(2) 0.0242(11) Uani 1 d . .
Cl5Z Cl 0.6988(2) 0.15449(10) 0.30221(10) 0.0750(6) Uani 1 d . .
Cl6Z Cl 0.7255(4) 0.20801(15) 0.20701(13) 0.0791(9) Uani 0.75 d C 1
Cl7Z Cl 0.4716(5) 0.2771(2) 0.2441(2) 0.1086(14) Uani 0.75 d C 1
Cl8Z Cl 0.7135(4) 0.29087(13) 0.30447(13) 0.0871(11) Uani 0.75 d C 1
C3Z C 0.6217(14) 0.1943(5) 0.2580(5) 0.073(2) Uani 0.75 d C 1
H3Z H 0.545325 0.171078 0.244021 0.088 Uiso 0.75 calc C 1
C4Z C 0.5745(9) 0.2471(4) 0.2856(4) 0.073(2) Uani 0.75 d C 1
H4Z H 0.528202 0.236289 0.314568 0.088 Uiso 0.75 calc C 1
O1C O 0.3609(4) 0.39130(18) -0.09658(17) 0.0369(10) Uani 1 d . .
O2C O 1.0218(4) 0.3981(2) -0.1116(2) 0.0529(14) Uani 1 d . .
O3C O 1.0982(4) 0.0680(2) 0.12737(16) 0.0380(10) Uani 1 d . .
O4C O 0.4732(4) 0.1059(2) 0.17975(15) 0.0396(11) Uani 1 d . .
N1C N 0.4685(4) 0.3127(2) -0.08520(19) 0.0297(10) Uani 1 d . .
H1C H 0.541723 0.296425 -0.085907 0.036 Uiso 1 calc . .
N2C N 0.6901(4) 0.3702(2) -0.10451(17) 0.0264(9) Uani 1 d . .
N3C N 0.9156(4) 0.3178(2) -0.0958(2) 0.0303(11) Uani 1 d . .
H3C H 0.842098 0.299265 -0.094076 0.036 Uiso 1 calc . .
N4C N 0.9574(4) 0.0826(2) 0.06496(17) 0.0278(10) Uani 1 d . .
H4C H 0.876796 0.084438 0.055681 0.033 Uiso 1 calc . .
N5C N 0.7671(4) 0.0796(2) 0.12964(17) 0.0253(9) Uani 1 d . .
N6C N 0.5244(4) 0.1085(2) 0.10155(17) 0.0291(10) Uani 1 d . .
H6C H 0.581997 0.103134 0.07994 0.035 Uiso 1 calc . .
C1C C 0.4602(5) 0.3656(2) -0.0972(2) 0.0283(12) Uani 1 d . .
C2C C 0.5809(5) 0.3965(2) -0.1104(2) 0.0270(11) Uani 1 d . .
C3C C 0.5736(6) 0.4501(3) -0.1258(3) 0.0399(15) Uani 1 d . .
H3CA H 0.493735 0.466448 -0.130099 0.048 Uiso 1 calc . .
C4C C 0.6848(6) 0.4801(3) -0.1350(3) 0.0406(16) Uani 1 d . .
H4CA H 0.682602 0.5176 -0.144989 0.049 Uiso 1 calc . .
C5C C 0.7992(6) 0.4541(3) -0.1292(3) 0.0381(14) Uani 1 d . .
H5C H 0.877115 0.473249 -0.135427 0.046 Uiso 1 calc . .
C6C C 0.7966(5) 0.3997(2) -0.1141(2) 0.0282(12) Uani 1 d . .
C7C C 0.9201(5) 0.3714(3) -0.1067(2) 0.0316(12) Uani 1 d . .
C8C C 1.0343(5) 0.2898(3) -0.0865(3) 0.0404(15) Uani 1 d . .
H8CA H 1.097417 0.318137 -0.070304 0.048 Uiso 1 calc . .
H8CB H 1.067149 0.27679 -0.118151 0.048 Uiso 1 calc . .
C9C C 1.0240(5) 0.2400(2) -0.0557(2) 0.0291(12) Uani 1 d . .
C10C C 0.9977(5) 0.1853(2) -0.0774(2) 0.0264(11) Uani 1 d . .
C11C C 0.9675(6) 0.1753(3) -0.1292(2) 0.0362(14) Uani 1 d . .
H11C H 0.967495 0.206521 -0.149002 0.043 Uiso 1 calc . .
C12C C 0.9394(6) 0.1226(3) -0.1501(2) 0.0423(16) Uani 1 d . .
H12C H 0.922931 0.117157 -0.184261 0.051 Uiso 1 calc . .
C13C C 0.9344(6) 0.0757(3) -0.1215(2) 0.0389(14) Uani 1 d . .
H13C H 0.909314 0.039097 -0.136189 0.047 Uiso 1 calc . .
C14C C 0.9652(5) 0.0825(2) -0.0731(2) 0.0298(12) Uani 1 d . .
H14C H 0.963758 0.050121 -0.054659 0.036 Uiso 1 calc . .
C15C C 0.9999(4) 0.1368(2) -0.0490(2) 0.0232(10) Uani 1 d . .
C16C C 1.0352(5) 0.1445(2) 0.0014(2) 0.0239(11) Uani 1 d . .
C17C C 1.0591(5) 0.1990(3) 0.0234(2) 0.0290(12) Uani 1 d . .
C18C C 1.0927(5) 0.2084(3) 0.0747(2) 0.0380(15) Uani 1 d . .
H18C H 1.100116 0.176863 0.093807 0.046 Uiso 1 calc . .
C19C C 1.1137(6) 0.2609(4) 0.0958(3) 0.051(2) Uani 1 d . .
H19C H 1.136383 0.265964 0.129669 0.061 Uiso 1 calc . .
C20C C 1.1027(6) 0.3087(4) 0.0686(3) 0.058(2) Uani 1 d . .
H20C H 1.116289 0.34558 0.084425 0.069 Uiso 1 calc . .
C21C C 1.0727(6) 0.3025(3) 0.0197(3) 0.0475(18) Uani 1 d . .
H21C H 1.0666 0.33529 0.001981 0.057 Uiso 1 calc . .
C22C C 1.0504(5) 0.2476(2) -0.0052(2) 0.0305(12) Uani 1 d . .
C23C C 1.0553(5) 0.0931(3) 0.0306(2) 0.0308(12) Uani 1 d . .
H23A H 1.05838 0.059103 0.007626 0.037 Uiso 1 calc . .
H23B H 1.138686 0.098335 0.048763 0.037 Uiso 1 calc . .
C24C C 0.9893(5) 0.0704(2) 0.1103(2) 0.0294(12) Uani 1 d . .
C25C C 0.8793(5) 0.0598(2) 0.1428(2) 0.0268(11) Uani 1 d . .
C26C C 0.9015(6) 0.0321(3) 0.1846(2) 0.0334(13) Uani 1 d . .
H26C H 0.982756 0.01841 0.192112 0.04 Uiso 1 calc . .
C27C C 0.8029(6) 0.0248(3) 0.2155(2) 0.0361(13) Uani 1 d . .
H27C H 0.814297 0.005678 0.244354 0.043 Uiso 1 calc . .
C28C C 0.6867(6) 0.0465(3) 0.2024(2) 0.0340(13) Uani 1 d . .
H28C H 0.617012 0.042963 0.222565 0.041 Uiso 1 calc . .
C29C C 0.6740(5) 0.0731(2) 0.1601(2) 0.0285(12) Uani 1 d . .
C30C C 0.5484(5) 0.0975(3) 0.1478(2) 0.0283(12) Uani 1 d . .
C31C C 0.4007(5) 0.1298(3) 0.0873(2) 0.0387(15) Uani 1 d . .
H31A H 0.36752 0.150798 0.115856 0.046 Uiso 1 calc . .
H31B H 0.340818 0.097 0.077785 0.046 Uiso 1 calc . .
C32C C 0.4037(5) 0.1681(3) 0.0458(2) 0.0313(12) Uani 1 d . .
C33C C 0.4254(5) 0.2267(3) 0.0553(2) 0.0316(13) Uani 1 d . .
C34C C 0.4608(6) 0.2517(4) 0.1034(3) 0.0473(18) Uani 1 d . .
H34C H 0.474402 0.228023 0.129358 0.057 Uiso 1 calc . .
C35C C 0.4751(7) 0.3092(4) 0.1122(3) 0.064(3) Uani 1 d . .
H35C H 0.498351 0.324907 0.144178 0.076 Uiso 1 calc . .
C36C C 0.4560(7) 0.3454(4) 0.0747(4) 0.059(2) Uani 1 d . .
H36C H 0.46479 0.385316 0.081651 0.07 Uiso 1 calc . .
C37C C 0.4253(6) 0.3238(3) 0.0289(3) 0.0449(17) Uani 1 d . .
H37C H 0.412715 0.348989 0.004047 0.054 Uiso 1 calc . .
C38C C 0.4111(5) 0.2641(2) 0.0167(2) 0.0295(12) Uani 1 d . .
C39C C 0.3795(4) 0.2415(2) -0.0311(2) 0.0246(11) Uani 1 d . .
C40C C 0.3621(4) 0.1823(2) -0.0412(2) 0.0231(10) Uani 1 d . .
C41C C 0.3272(5) 0.1561(3) -0.0885(2) 0.0304(12) Uani 1 d . .
H41C H 0.317531 0.179475 -0.114867 0.036 Uiso 1 calc . .
C42C C 0.3071(6) 0.0991(3) -0.0975(3) 0.0405(15) Uani 1 d . .
H42C H 0.282466 0.083502 -0.129378 0.049 Uiso 1 calc . .
C43C C 0.3232(6) 0.0631(3) -0.0589(3) 0.0388(15) Uani 1 d . .
H43C H 0.310112 0.023256 -0.065001 0.047 Uiso 1 calc . .
C44C C 0.3569(5) 0.0855(3) -0.0137(3) 0.0377(14) Uani 1 d . .
H44C H 0.369079 0.06067 0.011515 0.045 Uiso 1 calc . .
C45C C 0.3750(4) 0.1453(2) -0.0021(2) 0.0244(11) Uani 1 d . .
C46C C 0.3551(5) 0.2813(3) -0.0707(3) 0.0342(13) Uani 1 d . .
H46A H 0.315509 0.259019 -0.099695 0.041 Uiso 1 calc . .
H46B H 0.293385 0.308887 -0.059381 0.041 Uiso 1 calc . .
O1A O 0.3177(4) 0.3932(2) 0.35107(17) 0.0394(10) Uani 1 d . .
O2A O 0.9727(4) 0.4321(2) 0.32756(16) 0.0420(11) Uani 1 d . .
O3A O 1.1019(3) 0.11497(17) 0.58176(16) 0.0320(9) Uani 1 d . .
O4A O 0.4456(4) 0.10798(18) 0.61448(17) 0.0339(9) Uani 1 d . .
N1A N 0.4524(4) 0.3970(2) 0.41781(19) 0.0290(10) Uani 1 d . .
H1A H 0.531295 0.402553 0.429593 0.035 Uiso 1 calc . .
N2A N 0.6528(4) 0.41470(19) 0.36051(17) 0.0247(9) Uani 1 d . .
N3A N 0.8974(4) 0.4029(2) 0.39690(17) 0.0265(10) Uani 1 d . .
H3A H 0.831219 0.396342 0.414172 0.032 Uiso 1 calc . .
N4A N 0.9927(4) 0.19458(19) 0.57715(17) 0.0234(9) Uani 1 d . .
H4A H 0.920283 0.210896 0.581 0.028 Uiso 1 calc . .
N5A N 0.7746(4) 0.13577(19) 0.59930(16) 0.0223(9) Uani 1 d . .
N6A N 0.5505(4) 0.1898(2) 0.60043(18) 0.0271(10) Uani 1 d . .
H6A H 0.624067 0.207634 0.596993 0.033 Uiso 1 calc . .
C1A C 0.4257(5) 0.4013(2) 0.3709(2) 0.0290(12) Uani 1 d . .
C2A C 0.5350(5) 0.4187(2) 0.3411(2) 0.0279(11) Uani 1 d . .
C3A C 0.5087(6) 0.4371(3) 0.2954(3) 0.0453(17) Uani 1 d . .
H3AA H 0.423461 0.438947 0.283087 0.054 Uiso 1 calc . .
C4A C 0.6091(7) 0.4529(4) 0.2680(3) 0.052(2) Uani 1 d . .
H4AA H 0.594203 0.46564 0.236485 0.062 Uiso 1 calc . .
C5A C 0.7314(6) 0.4496(3) 0.2876(3) 0.0443(16) Uani 1 d . .
H5A H 0.802159 0.460623 0.269866 0.053 Uiso 1 calc . .
C6A C 0.7493(5) 0.4300(2) 0.3335(2) 0.0287(12) Uani 1 d . .
C7A C 0.8817(5) 0.4219(2) 0.3527(2) 0.0271(11) Uani 1 d . .
C8A C 1.0252(5) 0.3930(3) 0.4165(2) 0.0314(12) Uani 1 d . .
H8AA H 1.064799 0.429574 0.430715 0.038 Uiso 1 calc . .
H8AB H 1.076589 0.379717 0.389297 0.038 Uiso 1 calc . .
C9A C 1.0303(5) 0.3508(2) 0.4545(2) 0.0260(11) Uani 1 d . .
C10A C 1.0200(4) 0.2927(2) 0.4403(2) 0.0230(10) Uani 1 d . .
C11A C 0.9955(5) 0.2719(3) 0.3906(2) 0.0336(13) Uani 1 d . .
H11A H 0.984247 0.298276 0.366482 0.04 Uiso 1 calc . .
C12A C 0.9882(6) 0.2164(3) 0.3771(2) 0.0402(15) Uani 1 d . .
H12A H 0.971539 0.204014 0.3438 0.048 Uiso 1 calc . .
C13A C 1.0052(6) 0.1758(3) 0.4120(3) 0.0393(15) Uani 1 d . .
H13A H 0.998436 0.136475 0.40213 0.047 Uiso 1 calc . .
C14A C 1.0309(5) 0.1932(2) 0.4594(2) 0.0299(12) Uani 1 d . .
H14A H 1.044145 0.165568 0.482298 0.036 Uiso 1 calc . .
C15A C 1.0386(4) 0.2517(2) 0.4761(2) 0.0215(10) Uani 1 d . .
C16A C 1.0684(4) 0.2700(2) 0.52537(19) 0.0209(10) Uani 1 d . .
C17A C 1.0762(5) 0.3285(2) 0.53955(19) 0.0220(10) Uani 1 d . .
C18A C 1.1072(5) 0.3500(3) 0.5886(2) 0.0330(13) Uani 1 d . .
H18A H 1.119545 0.324057 0.612864 0.04 Uiso 1 calc . .
C19A C 1.1197(7) 0.4063(3) 0.6016(3) 0.0458(17) Uani 1 d . .
H19A H 1.141942 0.419293 0.634372 0.055 Uiso 1 calc . .
C20A C 1.0995(7) 0.4461(3) 0.5658(3) 0.0457(17) Uani 1 d . .
H20A H 1.108534 0.48561 0.574894 0.055 Uiso 1 calc . .
C21A C 1.0677(6) 0.4280(3) 0.5195(3) 0.0367(14) Uani 1 d . .
H21A H 1.052087 0.4552 0.496468 0.044 Uiso 1 calc . .
C22A C 1.0566(5) 0.3694(2) 0.5038(2) 0.0250(11) Uani 1 d . .
C23A C 1.1022(5) 0.2272(2) 0.5611(2) 0.0251(11) Uani 1 d . .
H23C H 1.160772 0.200529 0.545895 0.03 Uiso 1 calc . .
H23D H 1.14808 0.247197 0.589918 0.03 Uiso 1 calc . .
C24A C 1.0025(5) 0.1405(2) 0.58593(19) 0.0230(10) Uani 1 d . .
C25A C 0.8842(5) 0.1088(2) 0.60096(19) 0.0221(10) Uani 1 d . .
C26A C 0.8931(5) 0.0540(2) 0.6130(2) 0.0298(12) Uani 1 d . .
H26A H 0.972704 0.036877 0.613321 0.036 Uiso 1 calc . .
C27A C 0.7846(5) 0.0238(2) 0.6248(2) 0.0308(12) Uani 1 d . .
H27A H 0.788391 -0.014243 0.633353 0.037 Uiso 1 calc . .
C28A C 0.6710(5) 0.0506(2) 0.6236(2) 0.0272(11) Uani 1 d . .
H28A H 0.594779 0.031236 0.631539 0.033 Uiso 1 calc . .
C29A C 0.6701(5) 0.1061(2) 0.61076(19) 0.0228(10) Uani 1 d . .
C30A C 0.5461(5) 0.1352(2) 0.6085(2) 0.0256(11) Uani 1 d . .
C31A C 0.4327(5) 0.2205(3) 0.5972(2) 0.0324(13) Uani 1 d . .
H31C H 0.421489 0.240842 0.62918 0.039 Uiso 1 calc . .
H31D H 0.360356 0.192496 0.590628 0.039 Uiso 1 calc . .
C32A C 0.4277(4) 0.2625(2) 0.5589(2) 0.0251(11) Uani 1 d . .
C33A C 0.4389(5) 0.3209(2) 0.5725(2) 0.0267(11) Uani 1 d . .
C34A C 0.4691(6) 0.3437(3) 0.6218(3) 0.0413(15) Uani 1 d . .
H34A H 0.484188 0.3183 0.646316 0.05 Uiso 1 calc . .
C35A C 0.4768(7) 0.3997(4) 0.6342(3) 0.0523(19) Uani 1 d . .
H35A H 0.496246 0.412979 0.667139 0.063 Uiso 1 calc . .
C36A C 0.4562(7) 0.4389(3) 0.5989(3) 0.053(2) Uani 1 d . .
H36A H 0.4608 0.47836 0.608157 0.064 Uiso 1 calc . .
C37A C 0.4302(6) 0.4206(3) 0.5522(3) 0.0415(16) Uani 1 d . .
H37A H 0.418604 0.447648 0.528764 0.05 Uiso 1 calc . .
C38A C 0.4195(5) 0.3618(2) 0.5365(2) 0.0268(11) Uani 1 d . .
C39A C 0.3878(5) 0.3421(2) 0.4879(2) 0.0278(12) Uani 1 d . .
C40A C 0.3813(5) 0.2838(2) 0.4737(2) 0.0275(11) Uani 1 d . .
C41A C 0.3517(5) 0.2628(3) 0.4245(2) 0.0374(14) Uani 1 d . .
H41A H 0.338174 0.288702 0.400245 0.045 Uiso 1 calc . .
C42A C 0.3425(6) 0.2059(3) 0.4118(3) 0.0439(16) Uani 1 d . .
H42A H 0.323292 0.192634 0.37883 0.053 Uiso 1 calc . .
C43A C 0.3614(6) 0.1666(3) 0.4474(3) 0.0421(16) Uani 1 d . .
H43A H 0.35398 0.127082 0.438229 0.051 Uiso 1 calc . .
C44A C 0.3900(5) 0.1849(3) 0.4942(3) 0.0356(14) Uani 1 d . .
H44A H 0.402417 0.157691 0.5175 0.043 Uiso 1 calc . .
C45A C 0.4023(5) 0.2433(2) 0.5100(2) 0.0265(11) Uani 1 d . .
C46A C 0.3516(5) 0.3831(3) 0.4504(2) 0.0353(14) Uani 1 d . .
H46C H 0.276683 0.366617 0.430425 0.042 Uiso 1 calc . .
H46D H 0.326406 0.418668 0.467543 0.042 Uiso 1 calc . .
O1B O 0.7055(4) 0.41969(17) 0.47294(15) 0.0308(9) Uani 1 d . .
O2B O 0.7815(4) 0.26727(16) 0.60618(14) 0.0268(8) Uani 1 d . .
N1B N 0.7246(4) 0.38275(19) 0.50519(17) 0.0246(9) Uani 1 d . .
N2B N 0.7653(4) 0.30428(18) 0.57357(16) 0.0204(8) Uani 1 d . .
C1B C 0.7178(4) 0.3258(2) 0.49089(19) 0.0206(10) Uani 1 d . .
C2B C 0.6899(5) 0.3068(2) 0.44159(19) 0.0233(10) Uani 1 d . .
H2B H 0.674372 0.333321 0.418032 0.028 Uiso 1 calc . .
C3B C 0.6855(5) 0.2504(2) 0.4281(2) 0.0265(11) Uani 1 d . .
H3B H 0.668599 0.237789 0.394853 0.032 Uiso 1 calc . .
C4B C 0.7060(5) 0.2102(2) 0.4630(2) 0.0262(11) Uani 1 d . .
H4B H 0.701116 0.170915 0.453066 0.031 Uiso 1 calc . .
C5B C 0.7325(5) 0.2275(2) 0.5108(2) 0.0231(10) Uani 1 d . .
H5B H 0.747228 0.200343 0.533952 0.028 Uiso 1 calc . .
C6B C 0.7379(4) 0.2860(2) 0.52581(19) 0.0198(10) Uani 1 d . .
C7B C 0.7751(5) 0.3609(2) 0.5876(2) 0.0243(11) Uani 1 d . .
C8B C 0.8088(5) 0.3797(3) 0.6365(2) 0.0295(12) Uani 1 d . .
H8B H 0.824574 0.35313 0.660026 0.035 Uiso 1 calc . .
C9B C 0.8183(6) 0.4365(3) 0.6496(2) 0.0377(14) Uani 1 d . .
H9B H 0.842763 0.449265 0.682267 0.045 Uiso 1 calc . .
C10B C 0.7925(6) 0.4767(3) 0.6153(2) 0.0349(13) Uani 1 d . .
H10B H 0.795855 0.515902 0.62549 0.042 Uiso 1 calc . .
C11B C 0.7629(5) 0.4595(2) 0.5681(2) 0.0303(12) Uani 1 d . .
H11B H 0.748277 0.486925 0.545189 0.036 Uiso 1 calc . .
C12B C 0.7534(5) 0.4008(2) 0.5525(2) 0.0234(11) Uani 1 d . .
Cl1Z Cl 0.2277(4) 0.17442(10) 0.24995(13) 0.1014(10) Uani 1 d . .
Cl2Z Cl 0.0708(2) 0.09213(10) 0.29782(8) 0.0644(6) Uani 1 d . .
Cl3Z Cl 0.22557(18) -0.00599(8) 0.24454(7) 0.0509(4) Uani 1 d . .
Cl4Z Cl 0.38448(18) 0.07899(10) 0.30338(8) 0.0644(6) Uani 1 d . .
C1Z C 0.1709(8) 0.1030(3) 0.2492(3) 0.0519(18) Uani 1 d . .
H1Z H 0.119987 0.093313 0.217992 0.062 Uiso 1 calc . .
C2Z C 0.2826(7) 0.0661(3) 0.2501(3) 0.0489(17) Uani 1 d . .
H2Z H 0.333029 0.073219 0.221235 0.059 Uiso 1 calc . .
Cl1 Cl 0.5018(9) 0.2583(4) 0.3038(3) 0.063(2) Uani 0.25 d C 2
Cl2 Cl 0.8232(9) 0.1920(4) 0.2219(3) 0.0629(19) Uani 0.25 d C 2
Cl0A Cl 0.9110(13) 0.4440(6) 0.0954(5) 0.052(3) Uani 0.145(4) d B 2
Cl4 Cl 0.6544(18) 0.2914(8) 0.2185(6) 0.138(6) Uani 0.25 d C 2
Cl2A Cl 0.8770(11) 0.4280(5) -0.0047(4) 0.043(3) Uani 0.145(4) d B 2
Cl3 Cl 0.6239(16) 0.4678(7) 0.0444(6) 0.069(4) Uani 0.145(4) d B 2
C27 C 0.747(4) 0.509(3) 0.0359(18) 0.059(19) Uani 0.145(4) d B 2
H27 H 0.75027 0.537493 0.064816 0.07 Uiso 0.145(4) calc B 2
C52 C 0.6771(17) 0.1910(12) 0.2498(7) 0.077(11) Uani 0.25 d C 2
H52 H 0.611174 0.169918 0.227377 0.092 Uiso 0.25 calc C 2
C32 C 0.629(3) 0.2483(13) 0.2662(12) 0.095(13) Uani 0.25 d C 2
H32 H 0.70099 0.262837 0.289358 0.114 Uiso 0.25 calc C 2
C31 C 0.878(5) 0.482(2) 0.0398(18) 0.044(10) Uani 0.145(4) d B 2
H31 H 0.948251 0.510352 0.035559 0.052 Uiso 0.145(4) calc B 2
Cl1A Cl 0.9842(6) 0.3879(3) 0.17760(17) 0.1060(16) Uani 0.701(4) d A 1
Cl3A Cl 1.1424(8) 0.4617(3) 0.2347(3) 0.0503(6) Uani 0.299(4) d A 2
C1 C 0.7480(14) 0.2330(6) 0.7285(6) 0.061(4) Uani 0.61(2) d D 1
H1 H 0.734425 0.246128 0.695092 0.073 Uiso 0.61(2) calc D 1
C2 C 0.6943(16) 0.2721(7) 0.7672(7) 0.068(5) Uani 0.61(2) d D 1
H2 H 0.705376 0.258579 0.800576 0.081 Uiso 0.61(2) calc D 1
C3 C 0.6961(16) 0.2753(7) 0.7331(7) 0.040(5) Uani 0.39(2) d D 2
H3 H 0.71213 0.27206 0.697626 0.048 Uiso 0.39(2) calc D 2
C5 C 0.7576(19) 0.2295(9) 0.7609(8) 0.050(6) Uani 0.39(2) d D 2
H5 H 0.743857 0.233912 0.796527 0.059 Uiso 0.39(2) calc D 2



#----------------------------------------------------------------------------#
#                   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
Cl10 C5Z 1.780(7) . ?
Cl11 C6Z 1.770(7) . ?
Cl12 C6Z 1.780(8) . ?
Cl9Z C5Z 1.783(7) . ?
C5Z H5Z 1 . ?
C5Z C6Z 1.511(11) . ?
C6Z H6Z 1 . ?
Cl15 C7Z 1.699(13) . ?
Cl16 C8Z 1.968(11) . ?
C7Z H7ZA 1 . ?
C7Z H7Z 1 . ?
C7Z C8Z 1.492(15) . ?
C7Z Cl13 1.641(7) . ?
C7Z Cl1A 1.800(12) . ?
C8Z H8Z 1 . ?
C8Z Cl17 1.748(7) . ?
C8Z Cl18 1.678(6) . ?
C8Z Cl3A 1.898(12) . ?
Cl19 C9Z 1.757(12) . ?
Cl20 C9Z 1.787(11) . ?
Cl20 C27 1.626(7) . ?
Cl21 C10Z 1.789(12) . ?
Cl22 C10Z 1.759(10) . ?
C9Z H9Z 1 . ?
C9Z C10Z 1.502(16) . ?
C10Z H10Z 1 . ?
Cl23 C11Z 1.776(6) . ?
Cl24 C11Z 1.773(7) . ?
Cl25 C12Z 1.766(6) . ?
Cl26 C12Z 1.773(7) . ?
C11Z H11Z 1 . ?
C11Z C12Z 1.512(9) . ?
C12Z H12Z 1 . ?
Cl27 C13Z 1.802(14) . ?
Cl28 C13Z 1.786(11) . ?
Cl29 C14Z 1.766(10) . ?
Cl30 C14Z 1.862(12) . ?
C13Z H13Z 1 . ?
C13Z C14Z 1.422(15) . ?
C14Z H14Z 1 . ?
Cl31 C2 1.770(17) . ?
Cl31 C3 1.816(18) . ?
Cl32 C2 1.832(17) . ?
Cl32 C3 1.824(17) . ?
Cl33 C1 1.870(16) . ?
Cl33 C5 1.76(2) . ?
Cl34 C1 1.776(15) . ?
Cl34 C5 1.83(2) . ?
O1 N5CA 1.297(6) . ?
O2 N4 1.301(6) . ?
N4 C1D 1.378(7) . ?
N4 C12D 1.381(8) . ?
N5CA C6D 1.374(7) . ?
N5CA C7D 1.375(7) . ?
C1D C2D 1.410(8) . ?
C1D C6D 1.408(8) . ?
C2D H2D 0.95 . ?
C2D C3D 1.355(9) . ?
C3D H3D 0.95 . ?
C3D C4D 1.409(9) . ?
C4D H4D 0.95 . ?
C4D C5D 1.363(9) . ?
C5D H5D 0.95 . ?
C5D C6D 1.414(8) . ?
C7D C8D 1.406(8) . ?
C7D C12D 1.415(8) . ?
C8D H8D 0.95 . ?
C8D C9D 1.376(9) . ?
C9D H9D 0.95 . ?
C9D C10D 1.407(9) . ?
C10D H10D 0.95 . ?
C10D C11D 1.373(9) . ?
C11D H11D 0.95 . ?
C11D C12D 1.405(8) . ?
Cl5Z C3Z 1.782(14) . ?
Cl5Z C52 1.748(10) . ?
Cl6Z C3Z 1.865(14) . ?
Cl7Z C4Z 1.749(8) . ?
Cl8Z C4Z 1.791(8) . ?
C3Z H3Z 1 . ?
C3Z C4Z 1.534(9) . ?
C4Z H4Z 1 . ?
O1C C1C 1.236(7) . ?
O2C C7C 1.240(7) . ?
O3C C24C 1.226(7) . ?
O4C C30C 1.229(7) . ?
N1C H1C 0.88 . ?
N1C C1C 1.324(7) . ?
N1C C46C 1.469(7) . ?
N2C C2C 1.344(7) . ?
N2C C6C 1.345(7) . ?
N3C H3C 0.88 . ?
N3C C7C 1.324(8) . ?
N3C C8C 1.464(7) . ?
N4C H4C 0.88 . ?
N4C C23C 1.464(7) . ?
N4C C24C 1.336(8) . ?
N5C C25C 1.338(7) . ?
N5C C29C 1.336(7) . ?
N6C H6C 0.88 . ?
N6C C30C 1.334(7) . ?
N6C C31C 1.467(7) . ?
C1C C2C 1.515(7) . ?
C2C C3C 1.370(8) . ?
C3C H3CA 0.95 . ?
C3C C4C 1.388(9) . ?
C4C H4CA 0.95 . ?
C4C C5C 1.387(9) . ?
C5C H5C 0.95 . ?
C5C C6C 1.382(8) . ?
C6C C7C 1.505(8) . ?
C8C H8CA 0.99 . ?
C8C H8CB 0.99 . ?
C8C C9C 1.505(8) . ?
C9C C10C 1.399(8) . ?
C9C C22C 1.405(9) . ?
C10C C11C 1.451(9) . ?
C10C C15C 1.436(8) . ?
C11C H11C 0.95 . ?
C11C C12C 1.349(10) . ?
C12C H12C 0.95 . ?
C12C C13C 1.409(10) . ?
C13C H13C 0.95 . ?
C13C C14C 1.355(9) . ?
C14C H14C 0.95 . ?
C14C C15C 1.430(8) . ?
C15C C16C 1.418(8) . ?
C16C C17C 1.392(8) . ?
C16C C23C 1.524(8) . ?
C17C C18C 1.442(9) . ?
C17C C22C 1.447(9) . ?
C18C H18C 0.95 . ?
C18C C19C 1.339(10) . ?
C19C H19C 0.95 . ?
C19C C20C 1.407(13) . ?
C20C H20C 0.95 . ?
C20C C21C 1.367(12) . ?
C21C H21C 0.95 . ?
C21C C22C 1.431(9) . ?
C23C H23A 0.99 . ?
C23C H23B 0.99 . ?
C24C C25C 1.524(7) . ?
C25C C26C 1.382(8) . ?
C26C H26C 0.95 . ?
C26C C27C 1.391(9) . ?
C27C H27C 0.95 . ?
C27C C28C 1.393(9) . ?
C28C H28C 0.95 . ?
C28C C29C 1.368(8) . ?
C29C C30C 1.504(8) . ?
C31C H31A 0.99 . ?
C31C H31B 0.99 . ?
C31C C32C 1.511(8) . ?
C32C C33C 1.400(9) . ?
C32C C45C 1.405(9) . ?
C33C C34C 1.441(9) . ?
C33C C38C 1.439(9) . ?
C34C H34C 0.95 . ?
C34C C35C 1.365(13) . ?
C35C H35C 0.95 . ?
C35C C36C 1.402(14) . ?
C36C H36C 0.95 . ?
C36C C37C 1.348(12) . ?
C37C H37C 0.95 . ?
C37C C38C 1.430(9) . ?
C38C C39C 1.406(9) . ?
C39C C40C 1.412(8) . ?
C39C C46C 1.513(8) . ?
C40C C41C 1.428(8) . ?
C40C C45C 1.444(7) . ?
C41C H41C 0.95 . ?
C41C C42C 1.358(9) . ?
C42C H42C 0.95 . ?
C42C C43C 1.419(10) . ?
C43C H43C 0.95 . ?
C43C C44C 1.345(10) . ?
C44C H44C 0.95 . ?
C44C C45C 1.432(9) . ?
C46C H46A 0.99 . ?
C46C H46B 0.99 . ?
O1A C1A 1.241(7) . ?
O2A C7A 1.238(7) . ?
O3A C24A 1.241(6) . ?
O4A C30A 1.240(6) . ?
N1A H1A 0.88 . ?
N1A C1A 1.323(8) . ?
N1A C46A 1.468(7) . ?
N2A C2A 1.340(7) . ?
N2A C6A 1.345(7) . ?
N3A H3A 0.88 . ?
N3A C7A 1.336(7) . ?
N3A C8A 1.463(7) . ?
N4A H4A 0.88 . ?
N4A C23A 1.467(6) . ?
N4A C24A 1.329(7) . ?
N5A C25A 1.347(7) . ?
N5A C29A 1.345(6) . ?
N6A H6A 0.88 . ?
N6A C30A 1.326(7) . ?
N6A C31A 1.472(7) . ?
C1A C2A 1.510(8) . ?
C2A C3A 1.382(9) . ?
C3A H3AA 0.95 . ?
C3A C4A 1.386(10) . ?
C4A H4AA 0.95 . ?
C4A C5A 1.383(10) . ?
C5A H5A 0.95 . ?
C5A C6A 1.387(9) . ?
C6A C7A 1.495(8) . ?
C8A H8AA 0.99 . ?
C8A H8AB 0.99 . ?
C8A C9A 1.500(8) . ?
C9A C10A 1.402(8) . ?
C9A C22A 1.411(8) . ?
C10A C11A 1.433(8) . ?
C10A C15A 1.445(7) . ?
C11A H11A 0.95 . ?
C11A C12A 1.339(10) . ?
C12A H12A 0.95 . ?
C12A C13A 1.420(10) . ?
C13A H13A 0.95 . ?
C13A C14A 1.354(10) . ?
C14A H14A 0.95 . ?
C14A C15A 1.427(8) . ?
C15A C16A 1.414(8) . ?
C16A C17A 1.410(7) . ?
C16A C23A 1.505(7) . ?
C17A C18A 1.429(8) . ?
C17A C22A 1.447(8) . ?
C18A H18A 0.95 . ?
C18A C19A 1.354(10) . ?
C19A H19A 0.95 . ?
C19A C20A 1.427(11) . ?
C20A H20A 0.95 . ?
C20A C21A 1.340(11) . ?
C21A H21A 0.95 . ?
C21A C22A 1.422(8) . ?
C23A H23C 0.99 . ?
C23A H23D 0.99 . ?
C24A C25A 1.519(7) . ?
C25A C26A 1.368(8) . ?
C26A H26A 0.95 . ?
C26A C27A 1.388(8) . ?
C27A H27A 0.95 . ?
C27A C28A 1.383(8) . ?
C28A H28A 0.95 . ?
C28A C29A 1.387(8) . ?
C29A C30A 1.508(7) . ?
C31A H31C 0.99 . ?
C31A H31D 0.99 . ?
C31A C32A 1.502(8) . ?
C32A C33A 1.406(8) . ?
C32A C45A 1.403(8) . ?
C33A C34A 1.442(9) . ?
C33A C38A 1.451(8) . ?
C34A H34A 0.95 . ?
C34A C35A 1.342(11) . ?
C35A H35A 0.95 . ?
C35A C36A 1.409(12) . ?
C36A H36A 0.95 . ?
C36A C37A 1.342(12) . ?
C37A H37A 0.95 . ?
C37A C38A 1.426(9) . ?
C38A C39A 1.407(9) . ?
C39A C40A 1.407(8) . ?
C39A C46A 1.516(8) . ?
C40A C41A 1.427(9) . ?
C40A C45A 1.450(8) . ?
C41A H41A 0.95 . ?
C41A C42A 1.365(10) . ?
C42A H42A 0.95 . ?
C42A C43A 1.413(11) . ?
C43A H43A 0.95 . ?
C43A C44A 1.350(10) . ?
C44A H44A 0.95 . ?
C44A C45A 1.419(8) . ?
C46A H46C 0.99 . ?
C46A H46D 0.99 . ?
O1B N1B 1.307(6) . ?
O2B N2B 1.311(6) . ?
N1B C1B 1.376(7) . ?
N1B C12B 1.359(8) . ?
N2B C6B 1.371(7) . ?
N2B C7B 1.367(7) . ?
C1B C2B 1.415(8) . ?
C1B C6B 1.411(7) . ?
C2B H2B 0.95 . ?
C2B C3B 1.357(8) . ?
C3B H3B 0.95 . ?
C3B C4B 1.419(8) . ?
C4B H4B 0.95 . ?
C4B C5B 1.364(8) . ?
C5B H5B 0.95 . ?
C5B C6B 1.415(7) . ?
C7B C8B 1.415(8) . ?
C7B C12B 1.419(8) . ?
C8B H8B 0.95 . ?
C8B C9B 1.365(9) . ?
C9B H9B 0.95 . ?
C9B C10B 1.414(10) . ?
C10B H10B 0.95 . ?
C10B C11B 1.354(9) . ?
C11B H11B 0.95 . ?
C11B C12B 1.423(8) . ?
Cl1Z C1Z 1.768(8) . ?
Cl2Z C1Z 1.774(8) . ?
Cl3Z C2Z 1.777(8) . ?
Cl4Z C2Z 1.779(8) . ?
C1Z H1Z 1 . ?
C1Z C2Z 1.500(11) . ?
C2Z H2Z 1 . ?
Cl1 C32 1.752(10) . ?
Cl2 C52 1.759(10) . ?
Cl0A C31 1.86(5) . ?
Cl4 C32 1.749(10) . ?
Cl2A C31 1.70(5) . ?
Cl3 C27 1.629(7) . ?
C27 H27 1 . ?
C27 C31 1.56(9) . ?
C52 H52 1 . ?
C52 C32 1.516(10) . ?
C32 H32 1 . ?
C31 H31 1 . ?
C1 H1 1 . ?
C1 C2 1.51(2) . ?
C2 H2 1 . ?
C3 H3 1 . ?
C3 C5 1.52(3) . ?
C5 H5 1 . ?

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
Cl10 C5Z Cl9Z 108.9(4) . . ?
Cl10 C5Z H5Z 108.5 . . ?
Cl9Z C5Z H5Z 108.5 . . ?
C6Z C5Z Cl10 113.6(5) . . ?
C6Z C5Z Cl9Z 108.8(5) . . ?
C6Z C5Z H5Z 108.5 . . ?
Cl11 C6Z Cl12 110.9(4) . . ?
Cl11 C6Z H6Z 108.3 . . ?
Cl12 C6Z H6Z 108.3 . . ?
C5Z C6Z Cl11 108.4(6) . . ?
C5Z C6Z Cl12 112.7(5) . . ?
C5Z C6Z H6Z 108.3 . . ?
Cl15 C7Z H7ZA 108.6 . . ?
Cl15 C7Z H7Z 107 . . ?
Cl15 C7Z Cl1A 126.4(7) . . ?
C8Z C7Z Cl15 102.2(8) . . ?
C8Z C7Z H7ZA 108.6 . . ?
C8Z C7Z H7Z 107 . . ?
C8Z C7Z Cl13 125.5(11) . . ?
C8Z C7Z Cl1A 105.9(8) . . ?
Cl13 C7Z Cl15 101.9(8) . . ?
Cl13 C7Z H7ZA 108.6 . . ?
Cl1A C7Z H7Z 107 . . ?
Cl16 C8Z H8Z 109.6 . . ?
C7Z C8Z Cl16 112.2(7) . . ?
C7Z C8Z H8Z 109.6 . . ?
C7Z C8Z Cl17 115.8(7) . . ?
C7Z C8Z Cl18 110.1(8) . . ?
C7Z C8Z Cl3A 94.4(7) . . ?
Cl17 C8Z Cl16 99.5(5) . . ?
Cl17 C8Z H8Z 109.6 . . ?
Cl18 C8Z Cl3A 135.7(7) . . ?
Cl19 C9Z Cl20 111.6(6) . . ?
Cl19 C9Z H9Z 107.3 . . ?
Cl20 C9Z H9Z 107.3 . . ?
C10Z C9Z Cl19 113.1(7) . . ?
C10Z C9Z Cl20 110.0(8) . . ?
C10Z C9Z H9Z 107.3 . . ?
Cl21 C10Z H10Z 108.9 . . ?
Cl22 C10Z Cl21 109.7(6) . . ?
Cl22 C10Z H10Z 108.9 . . ?
C9Z C10Z Cl21 107.8(7) . . ?
C9Z C10Z Cl22 112.6(8) . . ?
C9Z C10Z H10Z 108.9 . . ?
Cl23 C11Z H11Z 108.8 . . ?
Cl24 C11Z Cl23 109.5(3) . . ?
Cl24 C11Z H11Z 108.8 . . ?
C12Z C11Z Cl23 112.6(4) . . ?
C12Z C11Z Cl24 108.2(5) . . ?
C12Z C11Z H11Z 108.8 . . ?
Cl25 C12Z Cl26 109.6(3) . . ?
Cl25 C12Z H12Z 107.8 . . ?
Cl26 C12Z H12Z 107.8 . . ?
C11Z C12Z Cl25 112.7(4) . . ?
C11Z C12Z Cl26 110.9(5) . . ?
C11Z C12Z H12Z 107.8 . . ?
Cl27 C13Z H13Z 108.6 . . ?
Cl28 C13Z Cl27 110.9(6) . . ?
Cl28 C13Z H13Z 108.6 . . ?
C14Z C13Z Cl27 106.2(9) . . ?
C14Z C13Z Cl28 113.7(9) . . ?
C14Z C13Z H13Z 108.6 . . ?
Cl29 C14Z Cl30 110.4(6) . . ?
Cl29 C14Z H14Z 109.3 . . ?
Cl30 C14Z H14Z 109.3 . . ?
C13Z C14Z Cl29 114.6(8) . . ?
C13Z C14Z Cl30 103.6(8) . . ?
C13Z C14Z H14Z 109.3 . . ?
O2 N4 C1D 119.1(5) . . ?
O2 N4 C12D 120.2(5) . . ?
C1D N4 C12D 120.7(5) . . ?
O1 N5CA C6D 119.4(4) . . ?
O1 N5CA C7D 120.3(5) . . ?
C6D N5CA C7D 120.3(5) . . ?
N4 C1D C2D 120.6(5) . . ?
N4 C1D C6D 119.4(5) . . ?
C6D C1D C2D 120.0(5) . . ?
C1D C2D H2D 120.4 . . ?
C3D C2D C1D 119.3(6) . . ?
C3D C2D H2D 120.4 . . ?
C2D C3D H3D 119.4 . . ?
C2D C3D C4D 121.3(6) . . ?
C4D C3D H3D 119.4 . . ?
C3D C4D H4D 119.8 . . ?
C5D C4D C3D 120.4(6) . . ?
C5D C4D H4D 119.8 . . ?
C4D C5D H5D 120.1 . . ?
C4D C5D C6D 119.8(6) . . ?
C6D C5D H5D 120.1 . . ?
N5CA C6D C1D 120.3(5) . . ?
N5CA C6D C5D 120.5(5) . . ?
C1D C6D C5D 119.2(5) . . ?
N5CA C7D C8D 120.3(5) . . ?
N5CA C7D C12D 119.9(5) . . ?
C8D C7D C12D 119.9(5) . . ?
C7D C8D H8D 120.5 . . ?
C9D C8D C7D 119.0(6) . . ?
C9D C8D H8D 120.5 . . ?
C8D C9D H9D 119.7 . . ?
C8D C9D C10D 120.7(6) . . ?
C10D C9D H9D 119.7 . . ?
C9D C10D H10D 119.2 . . ?
C11D C10D C9D 121.6(6) . . ?
C11D C10D H10D 119.2 . . ?
C10D C11D H11D 120.8 . . ?
C10D C11D C12D 118.4(6) . . ?
C12D C11D H11D 120.8 . . ?
N4 C12D C7D 119.3(5) . . ?
N4 C12D C11D 120.2(5) . . ?
C11D C12D C7D 120.5(5) . . ?
Cl5Z C3Z Cl6Z 111.7(8) . . ?
Cl5Z C3Z H3Z 107.5 . . ?
Cl6Z C3Z H3Z 107.5 . . ?
C4Z C3Z Cl5Z 106.6(8) . . ?
C4Z C3Z Cl6Z 115.6(10) . . ?
C4Z C3Z H3Z 107.5 . . ?
Cl7Z C4Z Cl8Z 114.2(6) . . ?
Cl7Z C4Z H4Z 110.4 . . ?
Cl8Z C4Z H4Z 110.4 . . ?
C3Z C4Z Cl7Z 105.3(8) . . ?
C3Z C4Z Cl8Z 106.0(8) . . ?
C3Z C4Z H4Z 110.4 . . ?
C1C N1C H1C 120.1 . . ?
C1C N1C C46C 119.8(5) . . ?
C46C N1C H1C 120.1 . . ?
C2C N2C C6C 116.3(5) . . ?
C7C N3C H3C 120.3 . . ?
C7C N3C C8C 119.3(5) . . ?
C8C N3C H3C 120.3 . . ?
C23C N4C H4C 119.7 . . ?
C24C N4C H4C 119.7 . . ?
C24C N4C C23C 120.5(5) . . ?
C29C N5C C25C 116.6(5) . . ?
C30C N6C H6C 120.5 . . ?
C30C N6C C31C 119.0(5) . . ?
C31C N6C H6C 120.5 . . ?
O1C C1C N1C 123.6(5) . . ?
O1C C1C C2C 118.8(5) . . ?
N1C C1C C2C 117.5(5) . . ?
N2C C2C C1C 117.5(5) . . ?
N2C C2C C3C 123.8(5) . . ?
C3C C2C C1C 118.7(5) . . ?
C2C C3C H3CA 120.5 . . ?
C2C C3C C4C 119.0(6) . . ?
C4C C3C H3CA 120.5 . . ?
C3C C4C H4CA 120.7 . . ?
C5C C4C C3C 118.6(5) . . ?
C5C C4C H4CA 120.7 . . ?
C4C C5C H5C 121 . . ?
C6C C5C C4C 118.1(5) . . ?
C6C C5C H5C 121 . . ?
N2C C6C C5C 124.2(5) . . ?
N2C C6C C7C 117.1(5) . . ?
C5C C6C C7C 118.7(5) . . ?
O2C C7C N3C 122.1(5) . . ?
O2C C7C C6C 119.8(5) . . ?
N3C C7C C6C 118.1(5) . . ?
N3C C8C H8CA 108.5 . . ?
N3C C8C H8CB 108.5 . . ?
N3C C8C C9C 115.1(5) . . ?
H8CA C8C H8CB 107.5 . . ?
C9C C8C H8CA 108.5 . . ?
C9C C8C H8CB 108.5 . . ?
C10C C9C C8C 120.5(6) . . ?
C10C C9C C22C 119.3(5) . . ?
C22C C9C C8C 120.1(6) . . ?
C9C C10C C11C 121.4(6) . . ?
C9C C10C C15C 121.1(5) . . ?
C15C C10C C11C 117.5(5) . . ?
C10C C11C H11C 119.2 . . ?
C12C C11C C10C 121.5(6) . . ?
C12C C11C H11C 119.2 . . ?
C11C C12C H12C 119.7 . . ?
C11C C12C C13C 120.6(6) . . ?
C13C C12C H12C 119.7 . . ?
C12C C13C H13C 119.9 . . ?
C14C C13C C12C 120.2(6) . . ?
C14C C13C H13C 119.9 . . ?
C13C C14C H14C 119 . . ?
C13C C14C C15C 122.1(6) . . ?
C15C C14C H14C 119 . . ?
C14C C15C C10C 117.9(5) . . ?
C16C C15C C10C 119.3(5) . . ?
C16C C15C C14C 122.8(5) . . ?
C15C C16C C23C 119.9(5) . . ?
C17C C16C C15C 119.9(5) . . ?
C17C C16C C23C 120.1(5) . . ?
C16C C17C C18C 121.4(6) . . ?
C16C C17C C22C 120.2(5) . . ?
C18C C17C C22C 118.4(6) . . ?
C17C C18C H18C 119.4 . . ?
C19C C18C C17C 121.3(7) . . ?
C19C C18C H18C 119.4 . . ?
C18C C19C H19C 119.6 . . ?
C18C C19C C20C 120.9(7) . . ?
C20C C19C H19C 119.6 . . ?
C19C C20C H20C 119.6 . . ?
C21C C20C C19C 120.7(7) . . ?
C21C C20C H20C 119.6 . . ?
C20C C21C H21C 119.4 . . ?
C20C C21C C22C 121.3(7) . . ?
C22C C21C H21C 119.4 . . ?
C9C C22C C17C 120.1(5) . . ?
C9C C22C C21C 122.4(6) . . ?
C21C C22C C17C 117.5(6) . . ?
N4C C23C C16C 114.3(4) . . ?
N4C C23C H23A 108.7 . . ?
N4C C23C H23B 108.7 . . ?
C16C C23C H23A 108.7 . . ?
C16C C23C H23B 108.7 . . ?
H23A C23C H23B 107.6 . . ?
O3C C24C N4C 125.2(5) . . ?
O3C C24C C25C 118.9(5) . . ?
N4C C24C C25C 115.9(5) . . ?
N5C C25C C24C 117.5(5) . . ?
N5C C25C C26C 123.7(5) . . ?
C26C C25C C24C 118.8(5) . . ?
C25C C26C H26C 120.6 . . ?
C25C C26C C27C 118.9(5) . . ?
C27C C26C H26C 120.6 . . ?
C26C C27C H27C 121.3 . . ?
C26C C27C C28C 117.4(5) . . ?
C28C C27C H27C 121.3 . . ?
C27C C28C H28C 120.3 . . ?
C29C C28C C27C 119.3(5) . . ?
C29C C28C H28C 120.3 . . ?
N5C C29C C28C 124.0(5) . . ?
N5C C29C C30C 118.1(5) . . ?
C28C C29C C30C 117.9(5) . . ?
O4C C30C N6C 123.3(5) . . ?
O4C C30C C29C 119.6(5) . . ?
N6C C30C C29C 117.1(5) . . ?
N6C C31C H31A 108.7 . . ?
N6C C31C H31B 108.7 . . ?
N6C C31C C32C 114.2(4) . . ?
H31A C31C H31B 107.6 . . ?
C32C C31C H31A 108.7 . . ?
C32C C31C H31B 108.7 . . ?
C33C C32C C31C 120.3(6) . . ?
C33C C32C C45C 119.8(5) . . ?
C45C C32C C31C 119.7(6) . . ?
C32C C33C C34C 121.8(6) . . ?
C32C C33C C38C 120.4(5) . . ?
C38C C33C C34C 117.8(6) . . ?
C33C C34C H34C 119.7 . . ?
C35C C34C C33C 120.7(8) . . ?
C35C C34C H34C 119.7 . . ?
C34C C35C H35C 119.4 . . ?
C34C C35C C36C 121.1(7) . . ?
C36C C35C H35C 119.4 . . ?
C35C C36C H36C 119.9 . . ?
C37C C36C C35C 120.2(7) . . ?
C37C C36C H36C 119.9 . . ?
C36C C37C H37C 119 . . ?
C36C C37C C38C 122.0(8) . . ?
C38C C37C H37C 119 . . ?
C37C C38C C33C 118.1(6) . . ?
C39C C38C C33C 119.8(5) . . ?
C39C C38C C37C 122.0(6) . . ?
C38C C39C C40C 120.1(5) . . ?
C38C C39C C46C 119.4(5) . . ?
C40C C39C C46C 120.4(5) . . ?
C39C C40C C41C 123.6(5) . . ?
C39C C40C C45C 119.5(5) . . ?
C41C C40C C45C 116.9(5) . . ?
C40C C41C H41C 118.5 . . ?
C42C C41C C40C 122.9(6) . . ?
C42C C41C H41C 118.5 . . ?
C41C C42C H42C 120.2 . . ?
C41C C42C C43C 119.6(6) . . ?
C43C C42C H42C 120.2 . . ?
C42C C43C H43C 120 . . ?
C44C C43C C42C 120.0(6) . . ?
C44C C43C H43C 120 . . ?
C43C C44C H44C 118.7 . . ?
C43C C44C C45C 122.5(6) . . ?
C45C C44C H44C 118.7 . . ?
C32C C45C C40C 120.3(5) . . ?
C32C C45C C44C 121.7(5) . . ?
C44C C45C C40C 118.0(5) . . ?
N1C C46C C39C 114.8(5) . . ?
N1C C46C H46A 108.6 . . ?
N1C C46C H46B 108.6 . . ?
C39C C46C H46A 108.6 . . ?
C39C C46C H46B 108.6 . . ?
H46A C46C H46B 107.5 . . ?
C1A N1A H1A 119.7 . . ?
C1A N1A C46A 120.6(5) . . ?
C46A N1A H1A 119.7 . . ?
C2A N2A C6A 117.0(5) . . ?
C7A N3A H3A 120.1 . . ?
C7A N3A C8A 119.7(4) . . ?
C8A N3A H3A 120.1 . . ?
C23A N4A H4A 119.9 . . ?
C24A N4A H4A 119.9 . . ?
C24A N4A C23A 120.2(4) . . ?
C29A N5A C25A 116.5(4) . . ?
C30A N6A H6A 119.9 . . ?
C30A N6A C31A 120.1(4) . . ?
C31A N6A H6A 119.9 . . ?
O1A C1A N1A 124.0(5) . . ?
O1A C1A C2A 119.6(6) . . ?
N1A C1A C2A 116.4(5) . . ?
N2A C2A C1A 117.6(5) . . ?
N2A C2A C3A 123.7(5) . . ?
C3A C2A C1A 118.7(5) . . ?
C2A C3A H3AA 120.7 . . ?
C2A C3A C4A 118.6(6) . . ?
C4A C3A H3AA 120.7 . . ?
C3A C4A H4AA 120.7 . . ?
C5A C4A C3A 118.6(6) . . ?
C5A C4A H4AA 120.7 . . ?
C4A C5A H5A 120.5 . . ?
C4A C5A C6A 119.0(6) . . ?
C6A C5A H5A 120.5 . . ?
N2A C6A C5A 123.1(5) . . ?
N2A C6A C7A 118.1(5) . . ?
C5A C6A C7A 118.7(5) . . ?
O2A C7A N3A 121.9(5) . . ?
O2A C7A C6A 120.1(5) . . ?
N3A C7A C6A 118.1(5) . . ?
N3A C8A H8AA 108.6 . . ?
N3A C8A H8AB 108.6 . . ?
N3A C8A C9A 114.7(4) . . ?
H8AA C8A H8AB 107.6 . . ?
C9A C8A H8AA 108.6 . . ?
C9A C8A H8AB 108.6 . . ?
C10A C9A C8A 119.7(5) . . ?
C10A C9A C22A 120.0(5) . . ?
C22A C9A C8A 120.0(5) . . ?
C9A C10A C11A 121.9(5) . . ?
C9A C10A C15A 120.1(5) . . ?
C11A C10A C15A 117.9(5) . . ?
C10A C11A H11A 119.2 . . ?
C12A C11A C10A 121.7(6) . . ?
C12A C11A H11A 119.2 . . ?
C11A C12A H12A 119.6 . . ?
C11A C12A C13A 120.8(6) . . ?
C13A C12A H12A 119.6 . . ?
C12A C13A H13A 120 . . ?
C14A C13A C12A 120.0(6) . . ?
C14A C13A H13A 120 . . ?
C13A C14A H14A 119.1 . . ?
C13A C14A C15A 121.8(6) . . ?
C15A C14A H14A 119.1 . . ?
C14A C15A C10A 117.8(5) . . ?
C16A C15A C10A 120.2(5) . . ?
C16A C15A C14A 121.9(5) . . ?
C15A C16A C23A 119.6(5) . . ?
C17A C16A C15A 119.4(5) . . ?
C17A C16A C23A 120.8(5) . . ?
C16A C17A C18A 122.5(5) . . ?
C16A C17A C22A 120.3(5) . . ?
C18A C17A C22A 117.2(5) . . ?
C17A C18A H18A 118.9 . . ?
C19A C18A C17A 122.1(6) . . ?
C19A C18A H18A 118.9 . . ?
C18A C19A H19A 120.1 . . ?
C18A C19A C20A 119.9(6) . . ?
C20A C19A H19A 120.1 . . ?
C19A C20A H20A 119.9 . . ?
C21A C20A C19A 120.3(6) . . ?
C21A C20A H20A 119.9 . . ?
C20A C21A H21A 119 . . ?
C20A C21A C22A 122.0(6) . . ?
C22A C21A H21A 119 . . ?
C9A C22A C17A 119.9(5) . . ?
C9A C22A C21A 121.6(5) . . ?
C21A C22A C17A 118.4(5) . . ?
N4A C23A C16A 114.1(4) . . ?
N4A C23A H23C 108.7 . . ?
N4A C23A H23D 108.7 . . ?
C16A C23A H23C 108.7 . . ?
C16A C23A H23D 108.7 . . ?
H23C C23A H23D 107.6 . . ?
O3A C24A N4A 123.3(5) . . ?
O3A C24A C25A 119.3(5) . . ?
N4A C24A C25A 117.3(4) . . ?
N5A C25A C24A 117.5(5) . . ?
N5A C25A C26A 123.7(5) . . ?
C26A C25A C24A 118.7(5) . . ?
C25A C26A H26A 120.4 . . ?
C25A C26A C27A 119.3(5) . . ?
C27A C26A H26A 120.4 . . ?
C26A C27A H27A 120.9 . . ?
C28A C27A C26A 118.2(5) . . ?
C28A C27A H27A 120.9 . . ?
C27A C28A H28A 120.6 . . ?
C27A C28A C29A 118.8(5) . . ?
C29A C28A H28A 120.6 . . ?
N5A C29A C28A 123.5(5) . . ?
N5A C29A C30A 117.4(5) . . ?
C28A C29A C30A 119.1(4) . . ?
O4A C30A N6A 122.9(5) . . ?
O4A C30A C29A 119.7(5) . . ?
N6A C30A C29A 117.4(4) . . ?
N6A C31A H31C 108.5 . . ?
N6A C31A H31D 108.5 . . ?
N6A C31A C32A 115.1(4) . . ?
H31C C31A H31D 107.5 . . ?
C32A C31A H31C 108.5 . . ?
C32A C31A H31D 108.5 . . ?
C33A C32A C31A 120.0(5) . . ?
C45A C32A C31A 119.8(5) . . ?
C45A C32A C33A 120.0(5) . . ?
C32A C33A C34A 123.2(6) . . ?
C32A C33A C38A 120.4(5) . . ?
C34A C33A C38A 116.4(5) . . ?
C33A C34A H34A 118.8 . . ?
C35A C34A C33A 122.3(7) . . ?
C35A C34A H34A 118.8 . . ?
C34A C35A H35A 119.7 . . ?
C34A C35A C36A 120.7(7) . . ?
C36A C35A H35A 119.7 . . ?
C35A C36A H36A 119.9 . . ?
C37A C36A C35A 120.1(7) . . ?
C37A C36A H36A 119.9 . . ?
C36A C37A H37A 118.9 . . ?
C36A C37A C38A 122.2(7) . . ?
C38A C37A H37A 118.9 . . ?
C37A C38A C33A 118.3(6) . . ?
C39A C38A C33A 119.1(5) . . ?
C39A C38A C37A 122.6(6) . . ?
C38A C39A C40A 120.8(5) . . ?
C38A C39A C46A 120.7(5) . . ?
C40A C39A C46A 118.4(6) . . ?
C39A C40A C41A 121.9(6) . . ?
C39A C40A C45A 119.5(5) . . ?
C41A C40A C45A 118.5(5) . . ?
C40A C41A H41A 119.6 . . ?
C42A C41A C40A 120.9(6) . . ?
C42A C41A H41A 119.6 . . ?
C41A C42A H42A 119.8 . . ?
C41A C42A C43A 120.4(6) . . ?
C43A C42A H42A 119.8 . . ?
C42A C43A H43A 119.8 . . ?
C44A C43A C42A 120.3(6) . . ?
C44A C43A H43A 119.8 . . ?
C43A C44A H44A 118.9 . . ?
C43A C44A C45A 122.3(6) . . ?
C45A C44A H44A 118.9 . . ?
C32A C45A C40A 120.0(5) . . ?
C32A C45A C44A 122.4(5) . . ?
C44A C45A C40A 117.5(6) . . ?
N1A C46A C39A 114.6(4) . . ?
N1A C46A H46C 108.6 . . ?
N1A C46A H46D 108.6 . . ?
C39A C46A H46C 108.6 . . ?
C39A C46A H46D 108.6 . . ?
H46C C46A H46D 107.6 . . ?
O1B N1B C1B 119.7(5) . . ?
O1B N1B C12B 119.9(4) . . ?
C12B N1B C1B 120.4(5) . . ?
O2B N2B C6B 119.8(4) . . ?
O2B N2B C7B 119.7(4) . . ?
C7B N2B C6B 120.5(4) . . ?
N1B C1B C2B 120.6(5) . . ?
N1B C1B C6B 119.6(5) . . ?
C6B C1B C2B 119.7(5) . . ?
C1B C2B H2B 120.1 . . ?
C3B C2B C1B 119.7(5) . . ?
C3B C2B H2B 120.1 . . ?
C2B C3B H3B 119.6 . . ?
C2B C3B C4B 120.7(5) . . ?
C4B C3B H3B 119.6 . . ?
C3B C4B H4B 119.7 . . ?
C5B C4B C3B 120.6(5) . . ?
C5B C4B H4B 119.7 . . ?
C4B C5B H5B 120.1 . . ?
C4B C5B C6B 119.7(5) . . ?
C6B C5B H5B 120.1 . . ?
N2B C6B C1B 119.9(4) . . ?
N2B C6B C5B 120.7(5) . . ?
C1B C6B C5B 119.4(5) . . ?
N2B C7B C8B 120.3(5) . . ?
N2B C7B C12B 119.5(5) . . ?
C8B C7B C12B 120.1(5) . . ?
C7B C8B H8B 120.4 . . ?
C9B C8B C7B 119.3(6) . . ?
C9B C8B H8B 120.4 . . ?
C8B C9B H9B 119.4 . . ?
C8B C9B C10B 121.1(6) . . ?
C10B C9B H9B 119.4 . . ?
C9B C10B H10B 119.8 . . ?
C11B C10B C9B 120.4(6) . . ?
C11B C10B H10B 119.8 . . ?
C10B C11B H11B 119.7 . . ?
C10B C11B C12B 120.6(6) . . ?
C12B C11B H11B 119.7 . . ?
N1B C12B C7B 120.1(5) . . ?
N1B C12B C11B 121.5(5) . . ?
C7B C12B C11B 118.4(5) . . ?
Cl1Z C1Z Cl2Z 111.6(5) . . ?
Cl1Z C1Z H1Z 108.1 . . ?
Cl2Z C1Z H1Z 108.1 . . ?
C2Z C1Z Cl1Z 108.5(6) . . ?
C2Z C1Z Cl2Z 112.4(5) . . ?
C2Z C1Z H1Z 108.1 . . ?
Cl3Z C2Z Cl4Z 109.8(4) . . ?
Cl3Z C2Z H2Z 108.3 . . ?
Cl4Z C2Z H2Z 108.3 . . ?
C1Z C2Z Cl3Z 108.6(5) . . ?
C1Z C2Z Cl4Z 113.5(6) . . ?
C1Z C2Z H2Z 108.3 . . ?
Cl20 C27 Cl3 127.3(15) . . ?
Cl20 C27 H27 103.5 . . ?
Cl3 C27 H27 103.5 . . ?
C31 C27 Cl20 101(3) . . ?
C31 C27 Cl3 115(4) . . ?
C31 C27 H27 103.5 . . ?
Cl5Z C52 Cl2 106.5(8) . . ?
Cl5Z C52 H52 109.2 . . ?
Cl2 C52 H52 109.2 . . ?
C32 C52 Cl5Z 106.4(13) . . ?
C32 C52 Cl2 116.2(13) . . ?
C32 C52 H52 109.2 . . ?
Cl1 C32 H32 99.8 . . ?
Cl4 C32 Cl1 121.1(12) . . ?
Cl4 C32 H32 99.8 . . ?
C52 C32 Cl1 124.6(16) . . ?
C52 C32 Cl4 105.6(14) . . ?
C52 C32 H32 99.8 . . ?
Cl0A C31 H31 110.3 . . ?
Cl2A C31 Cl0A 102(3) . . ?
Cl2A C31 H31 110.3 . . ?
C27 C31 Cl0A 116(3) . . ?
C27 C31 Cl2A 108(4) . . ?
C27 C31 H31 110.3 . . ?
Cl33 C1 H1 112.6 . . ?
Cl34 C1 Cl33 104.8(8) . . ?
Cl34 C1 H1 112.6 . . ?
C2 C1 Cl33 102.7(11) . . ?
C2 C1 Cl34 110.8(12) . . ?
C2 C1 H1 112.6 . . ?
Cl31 C2 Cl32 106.9(9) . . ?
Cl31 C2 H2 112.9 . . ?
Cl32 C2 H2 112.9 . . ?
C1 C2 Cl31 110.1(12) . . ?
C1 C2 Cl32 100.3(12) . . ?
C1 C2 H2 112.9 . . ?
Cl31 C3 Cl32 105.3(9) . . ?
Cl31 C3 H3 113 . . ?
Cl32 C3 H3 113 . . ?
C5 C3 Cl31 105.8(13) . . ?
C5 C3 Cl32 106.2(13) . . ?
C5 C3 H3 113 . . ?
Cl33 C5 Cl34 107.2(11) . . ?
Cl33 C5 H5 112.4 . . ?
Cl34 C5 H5 112.4 . . ?
C3 C5 Cl33 106.1(14) . . ?
C3 C5 Cl34 105.9(14) . . ?
C3 C5 H5 112.4 . . ?

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
Cl10 C5Z C6Z Cl11 61.7(6) . . . . ?
Cl10 C5Z C6Z Cl12 -61.4(6) . . . . ?
Cl9Z C5Z C6Z Cl11 -176.8(3) . . . . ?
Cl9Z C5Z C6Z Cl12 60.1(6) . . . . ?
Cl15 C7Z C8Z Cl16 -168.3(5) . . . . ?
Cl15 C7Z C8Z Cl17 78.4(9) . . . . ?
Cl15 C7Z C8Z Cl18 46.9(9) . . . . ?
Cl15 C7Z C8Z Cl3A -170.7(6) . . . . ?
Cl13 C7Z C8Z Cl18 -67.5(14) . . . . ?
Cl13 C7Z C8Z Cl3A 75.0(11) . . . . ?
Cl19 C9Z C10Z Cl21 -63.5(8) . . . . ?
Cl19 C9Z C10Z Cl22 57.6(10) . . . . ?
Cl20 C9Z C10Z Cl21 171.0(5) . . . . ?
Cl20 C9Z C10Z Cl22 -67.9(9) . . . . ?
Cl20 C27 C31 Cl0A 168(3) . . . . ?
Cl20 C27 C31 Cl2A -79(4) . . . . ?
Cl23 C11Z C12Z Cl25 -55.7(6) . . . . ?
Cl23 C11Z C12Z Cl26 67.7(5) . . . . ?
Cl24 C11Z C12Z Cl25 65.5(5) . . . . ?
Cl24 C11Z C12Z Cl26 -171.0(3) . . . . ?
Cl27 C13Z C14Z Cl29 -66.3(9) . . . . ?
Cl27 C13Z C14Z Cl30 173.4(5) . . . . ?
Cl28 C13Z C14Z Cl29 56.0(12) . . . . ?
Cl28 C13Z C14Z Cl30 -64.4(9) . . . . ?
Cl31 C3 C5 Cl33 -69.5(14) . . . . ?
Cl31 C3 C5 Cl34 176.8(9) . . . . ?
Cl32 C3 C5 Cl33 178.9(9) . . . . ?
Cl32 C3 C5 Cl34 65.2(14) . . . . ?
Cl33 C1 C2 Cl31 66.9(13) . . . . ?
Cl33 C1 C2 Cl32 179.3(7) . . . . ?
Cl34 C1 C2 Cl31 178.4(8) . . . . ?
Cl34 C1 C2 Cl32 -69.2(12) . . . . ?
O1 N5CA C6D C1D 179.5(4) . . . . ?
O1 N5CA C6D C5D -1.9(7) . . . . ?
O1 N5CA C7D C8D 1.0(7) . . . . ?
O1 N5CA C7D C12D -178.1(4) . . . . ?
O2 N4 C1D C2D -2.9(7) . . . . ?
O2 N4 C1D C6D 177.4(4) . . . . ?
O2 N4 C12D C7D -176.0(4) . . . . ?
O2 N4 C12D C11D 3.6(7) . . . . ?
N4 C1D C2D C3D 179.1(5) . . . . ?
N4 C1D C6D N5CA 0.9(7) . . . . ?
N4 C1D C6D C5D -177.8(5) . . . . ?
N5CA C7D C8D C9D -177.7(5) . . . . ?
N5CA C7D C12D N4 -3.6(7) . . . . ?
N5CA C7D C12D C11D 176.8(5) . . . . ?
C1D N4 C12D C7D 3.5(7) . . . . ?
C1D N4 C12D C11D -176.8(4) . . . . ?
C1D C2D C3D C4D -1.6(9) . . . . ?
C2D C1D C6D N5CA -178.9(5) . . . . ?
C2D C1D C6D C5D 2.5(7) . . . . ?
C2D C3D C4D C5D 2.9(9) . . . . ?
C3D C4D C5D C6D -1.5(9) . . . . ?
C4D C5D C6D N5CA -179.8(5) . . . . ?
C4D C5D C6D C1D -1.2(8) . . . . ?
C6D N5CA C7D C8D -178.5(5) . . . . ?
C6D N5CA C7D C12D 2.4(7) . . . . ?
C6D C1D C2D C3D -1.1(8) . . . . ?
C7D N5CA C6D C1D -1.0(7) . . . . ?
C7D N5CA C6D C5D 177.7(5) . . . . ?
C7D C8D C9D C10D 0.6(8) . . . . ?
C8D C7D C12D N4 177.2(4) . . . . ?
C8D C7D C12D C11D -2.4(7) . . . . ?
C8D C9D C10D C11D -1.9(8) . . . . ?
C9D C10D C11D C12D 1.0(8) . . . . ?
C10D C11D C12D N4 -178.5(5) . . . . ?
C10D C11D C12D C7D 1.2(7) . . . . ?
C12D N4 C1D C2D 177.6(5) . . . . ?
C12D N4 C1D C6D -2.2(7) . . . . ?
C12D C7D C8D C9D 1.5(7) . . . . ?
Cl5Z C3Z C4Z Cl7Z -167.8(7) . . . . ?
Cl5Z C3Z C4Z Cl8Z 70.9(9) . . . . ?
Cl5Z C52 C32 Cl1 -50(3) . . . . ?
Cl5Z C52 C32 Cl4 162(2) . . . . ?
Cl6Z C3Z C4Z Cl7Z 67.4(11) . . . . ?
Cl6Z C3Z C4Z Cl8Z -53.9(11) . . . . ?
O1C C1C C2C N2C 171.3(6) . . . . ?
O1C C1C C2C C3C -6.4(9) . . . . ?
O3C C24C C25C N5C 159.3(6) . . . . ?
O3C C24C C25C C26C -18.6(9) . . . . ?
N1C C1C C2C N2C -6.2(8) . . . . ?
N1C C1C C2C C3C 176.1(6) . . . . ?
N2C C2C C3C C4C -1.6(11) . . . . ?
N2C C6C C7C O2C -174.8(6) . . . . ?
N2C C6C C7C N3C 6.3(9) . . . . ?
N3C C8C C9C C10C 90.8(7) . . . . ?
N3C C8C C9C C22C -94.2(7) . . . . ?
N4C C24C C25C N5C -19.7(8) . . . . ?
N4C C24C C25C C26C 162.4(6) . . . . ?
N5C C25C C26C C27C -0.8(10) . . . . ?
N5C C29C C30C O4C -160.9(6) . . . . ?
N5C C29C C30C N6C 19.8(8) . . . . ?
N6C C31C C32C C33C -90.0(7) . . . . ?
N6C C31C C32C C45C 94.9(7) . . . . ?
C1C N1C C46C C39C -144.0(6) . . . . ?
C1C C2C C3C C4C 176.0(6) . . . . ?
C2C N2C C6C C5C 0.2(9) . . . . ?
C2C N2C C6C C7C 178.6(5) . . . . ?
C2C C3C C4C C5C 1.4(11) . . . . ?
C3C C4C C5C C6C -0.5(11) . . . . ?
C4C C5C C6C N2C -0.3(11) . . . . ?
C4C C5C C6C C7C -178.7(6) . . . . ?
C5C C6C C7C O2C 3.7(10) . . . . ?
C5C C6C C7C N3C -175.1(6) . . . . ?
C6C N2C C2C C1C -176.8(5) . . . . ?
C6C N2C C2C C3C 0.8(9) . . . . ?
C7C N3C C8C C9C 156.3(6) . . . . ?
C8C N3C C7C O2C 3.5(10) . . . . ?
C8C N3C C7C C6C -177.7(6) . . . . ?
C8C C9C C10C C11C -6.1(7) . . . . ?
C8C C9C C10C C15C 173.8(4) . . . . ?
C8C C9C C22C C17C -170.8(5) . . . . ?
C8C C9C C22C C21C 7.7(8) . . . . ?
C9C C10C C11C C12C -178.5(5) . . . . ?
C9C C10C C15C C14C 176.6(5) . . . . ?
C9C C10C C15C C16C -3.0(7) . . . . ?
C10C C9C C22C C17C 4.3(7) . . . . ?
C10C C9C C22C C21C -177.3(5) . . . . ?
C10C C11C C12C C13C 2.2(9) . . . . ?
C10C C15C C16C C17C 4.2(7) . . . . ?
C10C C15C C16C C23C -171.7(4) . . . . ?
C11C C10C C15C C14C -3.5(7) . . . . ?
C11C C10C C15C C16C 176.9(5) . . . . ?
C11C C12C C13C C14C -4.0(9) . . . . ?
C12C C13C C14C C15C 1.9(9) . . . . ?
C13C C14C C15C C10C 1.9(8) . . . . ?
C13C C14C C15C C16C -178.6(5) . . . . ?
C14C C15C C16C C17C -175.4(5) . . . . ?
C14C C15C C16C C23C 8.7(7) . . . . ?
C15C C10C C11C C12C 1.6(8) . . . . ?
C15C C16C C17C C18C 178.8(5) . . . . ?
C15C C16C C17C C22C -1.2(7) . . . . ?
C15C C16C C23C N4C -109.4(6) . . . . ?
C16C C17C C18C C19C -178.9(5) . . . . ?
C16C C17C C22C C9C -3.1(7) . . . . ?
C16C C17C C22C C21C 178.3(5) . . . . ?
C17C C16C C23C N4C 74.7(6) . . . . ?
C17C C18C C19C C20C 0.5(9) . . . . ?
C18C C17C C22C C9C 176.9(5) . . . . ?
C18C C17C C22C C21C -1.6(7) . . . . ?
C18C C19C C20C C21C -1.3(10) . . . . ?
C19C C20C C21C C22C 0.6(9) . . . . ?
C20C C21C C22C C9C -177.7(5) . . . . ?
C20C C21C C22C C17C 0.8(8) . . . . ?
C22C C9C C10C C11C 178.8(5) . . . . ?
C22C C9C C10C C15C -1.3(7) . . . . ?
C22C C17C C18C C19C 1.0(8) . . . . ?
C23C N4C C24C O3C 1.7(10) . . . . ?
C23C N4C C24C C25C -179.4(5) . . . . ?
C23C C16C C17C C18C -5.3(7) . . . . ?
C23C C16C C17C C22C 174.7(4) . . . . ?
C24C N4C C23C C16C -134.8(6) . . . . ?
C24C C25C C26C C27C 177.0(6) . . . . ?
C25C N5C C29C C28C -1.7(9) . . . . ?
C25C N5C C29C C30C 177.0(5) . . . . ?
C25C C26C C27C C28C -0.6(10) . . . . ?
C26C C27C C28C C29C 0.9(10) . . . . ?
C27C C28C C29C N5C 0.4(10) . . . . ?
C27C C28C C29C C30C -178.3(6) . . . . ?
C28C C29C C30C O4C 17.9(9) . . . . ?
C28C C29C C30C N6C -161.5(6) . . . . ?
C29C N5C C25C C24C -175.8(5) . . . . ?
C29C N5C C25C C26C 2.0(9) . . . . ?
C30C N6C C31C C32C 149.7(6) . . . . ?
C31C N6C C30C O4C -2.3(9) . . . . ?
C31C N6C C30C C29C 177.1(5) . . . . ?
C31C C32C C33C C34C 7.8(8) . . . . ?
C31C C32C C33C C38C -171.4(5) . . . . ?
C31C C32C C45C C40C 172.3(4) . . . . ?
C31C C32C C45C C44C -7.3(7) . . . . ?
C32C C33C C34C C35C -176.6(6) . . . . ?
C32C C33C C38C C37C 175.5(5) . . . . ?
C32C C33C C38C C39C -2.3(7) . . . . ?
C33C C32C C45C C40C -2.8(7) . . . . ?
C33C C32C C45C C44C 177.6(5) . . . . ?
C33C C34C C35C C36C -0.1(10) . . . . ?
C33C C38C C39C C40C -0.1(7) . . . . ?
C33C C38C C39C C46C 175.5(4) . . . . ?
C34C C33C C38C C37C -3.7(7) . . . . ?
C34C C33C C38C C39C 178.5(5) . . . . ?
C34C C35C C36C C37C -1.2(11) . . . . ?
C35C C36C C37C C38C 0.0(10) . . . . ?
C36C C37C C38C C33C 2.5(8) . . . . ?
C36C C37C C38C C39C -179.7(6) . . . . ?
C37C C38C C39C C40C -177.8(5) . . . . ?
C37C C38C C39C C46C -2.2(7) . . . . ?
C38C C33C C34C C35C 2.6(8) . . . . ?
C38C C39C C40C C41C 178.5(5) . . . . ?
C38C C39C C40C C45C 1.0(7) . . . . ?
C38C C39C C46C N1C 71.2(7) . . . . ?
C39C C40C C41C C42C -178.0(5) . . . . ?
C39C C40C C45C C32C 0.5(7) . . . . ?
C39C C40C C45C C44C -179.9(5) . . . . ?
C40C C39C C46C N1C -113.2(6) . . . . ?
C40C C41C C42C C43C -1.2(9) . . . . ?
C41C C40C C45C C32C -177.2(5) . . . . ?
C41C C40C C45C C44C 2.3(7) . . . . ?
C41C C42C C43C C44C 0.6(9) . . . . ?
C42C C43C C44C C45C 1.5(9) . . . . ?
C43C C44C C45C C32C 176.6(5) . . . . ?
C43C C44C C45C C40C -3.0(8) . . . . ?
C45C C32C C33C C34C -177.1(5) . . . . ?
C45C C32C C33C C38C 3.7(7) . . . . ?
C45C C40C C41C C42C -0.4(8) . . . . ?
C46C N1C C1C O1C 0.8(10) . . . . ?
C46C N1C C1C C2C 178.1(5) . . . . ?
C46C C39C C40C C41C 3.0(7) . . . . ?
C46C C39C C40C C45C -174.6(4) . . . . ?
O1A C1A C2A N2A -165.3(5) . . . . ?
O1A C1A C2A C3A 14.0(9) . . . . ?
O3A C24A C25A N5A -172.0(5) . . . . ?
O3A C24A C25A C26A 4.8(8) . . . . ?
N1A C1A C2A N2A 16.2(8) . . . . ?
N1A C1A C2A C3A -164.4(6) . . . . ?
N2A C2A C3A C4A -0.5(11) . . . . ?
N2A C6A C7A O2A 175.4(6) . . . . ?
N2A C6A C7A N3A -3.7(8) . . . . ?
N3A C8A C9A C10A 79.3(6) . . . . ?
N3A C8A C9A C22A -106.4(6) . . . . ?
N4A C24A C25A N5A 6.9(7) . . . . ?
N4A C24A C25A C26A -176.2(5) . . . . ?
N5A C25A C26A C27A -0.6(9) . . . . ?
N5A C29A C30A O4A 173.6(5) . . . . ?
N5A C29A C30A N6A -6.9(8) . . . . ?
N6A C31A C32A C33A -107.1(6) . . . . ?
N6A C31A C32A C45A 77.7(7) . . . . ?
C1A N1A C46A C39A 139.5(6) . . . . ?
C1A C2A C3A C4A -179.8(7) . . . . ?
C2A N2A C6A C5A 0.5(9) . . . . ?
C2A N2A C6A C7A -175.5(5) . . . . ?
C2A C3A C4A C5A -0.2(13) . . . . ?
C3A C4A C5A C6A 0.9(13) . . . . ?
C4A C5A C6A N2A -1.1(11) . . . . ?
C4A C5A C6A C7A 174.9(7) . . . . ?
C5A C6A C7A O2A -0.8(9) . . . . ?
C5A C6A C7A N3A -179.9(6) . . . . ?
C6A N2A C2A C1A 179.6(5) . . . . ?
C6A N2A C2A C3A 0.3(9) . . . . ?
C7A N3A C8A C9A -155.7(5) . . . . ?
C8A N3A C7A O2A -0.6(9) . . . . ?
C8A N3A C7A C6A 178.4(5) . . . . ?
C8A C9A C10A C11A -4.5(7) . . . . ?
C8A C9A C10A C15A 173.2(4) . . . . ?
C8A C9A C22A C17A -172.8(4) . . . . ?
C8A C9A C22A C21A 5.7(7) . . . . ?
C9A C10A C11A C12A 178.7(5) . . . . ?
C9A C10A C15A C14A -178.1(5) . . . . ?
C9A C10A C15A C16A -0.6(7) . . . . ?
C10A C9A C22A C17A 1.5(7) . . . . ?
C10A C9A C22A C21A -180.0(5) . . . . ?
C10A C11A C12A C13A -0.3(9) . . . . ?
C10A C15A C16A C17A 1.9(7) . . . . ?
C10A C15A C16A C23A -173.0(4) . . . . ?
C11A C10A C15A C14A -0.2(7) . . . . ?
C11A C10A C15A C16A 177.2(4) . . . . ?
C11A C12A C13A C14A -1.0(9) . . . . ?
C12A C13A C14A C15A 1.6(9) . . . . ?
C13A C14A C15A C10A -1.0(8) . . . . ?
C13A C14A C15A C16A -178.4(5) . . . . ?
C14A C15A C16A C17A 179.2(4) . . . . ?
C14A C15A C16A C23A 4.4(7) . . . . ?
C15A C10A C11A C12A 0.9(8) . . . . ?
C15A C16A C17A C18A -179.3(5) . . . . ?
C15A C16A C17A C22A -1.4(7) . . . . ?
C15A C16A C23A N4A -77.9(6) . . . . ?
C16A C17A C18A C19A 177.2(6) . . . . ?
C16A C17A C22A C9A -0.3(7) . . . . ?
C16A C17A C22A C21A -178.8(5) . . . . ?
C17A C16A C23A N4A 107.4(5) . . . . ?
C17A C18A C19A C20A 1.1(10) . . . . ?
C18A C17A C22A C9A 177.7(5) . . . . ?
C18A C17A C22A C21A -0.8(7) . . . . ?
C18A C19A C20A C21A 0.2(10) . . . . ?
C19A C20A C21A C22A -1.9(10) . . . . ?
C20A C21A C22A C9A -176.3(6) . . . . ?
C20A C21A C22A C17A 2.2(8) . . . . ?
C22A C9A C10A C11A -178.9(5) . . . . ?
C22A C9A C10A C15A -1.1(7) . . . . ?
C22A C17A C18A C19A -0.8(8) . . . . ?
C23A N4A C24A O3A 0.8(8) . . . . ?
C23A N4A C24A C25A -178.1(5) . . . . ?
C23A C16A C17A C18A -4.5(7) . . . . ?
C23A C16A C17A C22A 173.4(4) . . . . ?
C24A N4A C23A C16A 144.7(5) . . . . ?
C24A C25A C26A C27A -177.2(5) . . . . ?
C25A N5A C29A C28A -0.2(8) . . . . ?
C25A N5A C29A C30A -179.2(5) . . . . ?
C25A C26A C27A C28A 0.2(9) . . . . ?
C26A C27A C28A C29A 0.2(9) . . . . ?
C27A C28A C29A N5A -0.2(9) . . . . ?
C27A C28A C29A C30A 178.8(5) . . . . ?
C28A C29A C30A O4A -5.5(8) . . . . ?
C28A C29A C30A N6A 174.0(5) . . . . ?
C29A N5A C25A C24A 177.3(5) . . . . ?
C29A N5A C25A C26A 0.6(8) . . . . ?
C30A N6A C31A C32A -140.8(6) . . . . ?
C31A N6A C30A O4A -1.3(9) . . . . ?
C31A N6A C30A C29A 179.2(5) . . . . ?
C31A C32A C33A C34A 7.0(7) . . . . ?
C31A C32A C33A C38A -172.8(4) . . . . ?
C31A C32A C45A C40A 172.1(4) . . . . ?
C31A C32A C45A C44A -4.8(7) . . . . ?
C32A C33A C34A C35A -178.6(6) . . . . ?
C32A C33A C38A C37A 179.2(5) . . . . ?
C32A C33A C38A C39A 0.8(7) . . . . ?
C33A C32A C45A C40A -3.0(7) . . . . ?
C33A C32A C45A C44A -180.0(5) . . . . ?
C33A C34A C35A C36A -0.6(10) . . . . ?
C33A C38A C39A C40A -3.2(7) . . . . ?
C33A C38A C39A C46A 172.7(4) . . . . ?
C34A C33A C38A C37A -0.6(7) . . . . ?
C34A C33A C38A C39A -179.1(5) . . . . ?
C34A C35A C36A C37A -0.8(11) . . . . ?
C35A C36A C37A C38A 1.4(10) . . . . ?
C36A C37A C38A C33A -0.7(9) . . . . ?
C36A C37A C38A C39A 177.7(6) . . . . ?
C37A C38A C39A C40A 178.4(5) . . . . ?
C37A C38A C39A C46A -5.6(8) . . . . ?
C38A C33A C34A C35A 1.2(8) . . . . ?
C38A C39A C40A C41A -178.8(5) . . . . ?
C38A C39A C40A C45A 2.6(7) . . . . ?
C38A C39A C46A N1A 102.3(6) . . . . ?
C39A C40A C41A C42A -178.2(5) . . . . ?
C39A C40A C45A C32A 0.6(7) . . . . ?
C39A C40A C45A C44A 177.7(5) . . . . ?
C40A C39A C46A N1A -81.6(7) . . . . ?
C40A C41A C42A C43A 0.4(9) . . . . ?
C41A C40A C45A C32A -178.0(5) . . . . ?
C41A C40A C45A C44A -0.9(7) . . . . ?
C41A C42A C43A C44A -0.7(9) . . . . ?
C42A C43A C44A C45A 0.1(9) . . . . ?
C43A C44A C45A C32A 177.8(5) . . . . ?
C43A C44A C45A C40A 0.7(8) . . . . ?
C45A C32A C33A C34A -177.8(5) . . . . ?
C45A C32A C33A C38A 2.3(7) . . . . ?
C45A C40A C41A C42A 0.4(8) . . . . ?
C46A N1A C1A O1A -1.4(9) . . . . ?
C46A N1A C1A C2A 177.0(5) . . . . ?
C46A C39A C40A C41A 5.1(7) . . . . ?
C46A C39A C40A C45A -173.5(4) . . . . ?
O1B N1B C1B C2B -0.1(7) . . . . ?
O1B N1B C1B C6B -179.7(4) . . . . ?
O1B N1B C12B C7B -179.5(4) . . . . ?
O1B N1B C12B C11B 0.3(7) . . . . ?
O2B N2B C6B C1B 178.6(4) . . . . ?
O2B N2B C6B C5B -2.9(7) . . . . ?
O2B N2B C7B C8B 3.2(7) . . . . ?
O2B N2B C7B C12B -177.9(4) . . . . ?
N1B C1B C2B C3B 179.0(5) . . . . ?
N1B C1B C6B N2B -0.6(7) . . . . ?
N1B C1B C6B C5B -179.1(4) . . . . ?
N2B C7B C8B C9B 179.8(5) . . . . ?
N2B C7B C12B N1B -0.8(7) . . . . ?
N2B C7B C12B C11B 179.3(4) . . . . ?
C1B N1B C12B C7B -0.7(7) . . . . ?
C1B N1B C12B C11B 179.1(5) . . . . ?
C1B C2B C3B C4B 1.3(7) . . . . ?
C2B C1B C6B N2B 179.8(4) . . . . ?
C2B C1B C6B C5B 1.3(7) . . . . ?
C2B C3B C4B C5B -1.1(8) . . . . ?
C3B C4B C5B C6B 0.9(7) . . . . ?
C4B C5B C6B N2B -179.5(4) . . . . ?
C4B C5B C6B C1B -1.0(7) . . . . ?
C6B N2B C7B C8B -177.3(5) . . . . ?
C6B N2B C7B C12B 1.7(7) . . . . ?
C6B C1B C2B C3B -1.4(7) . . . . ?
C7B N2B C6B C1B -0.9(7) . . . . ?
C7B N2B C6B C5B 177.5(4) . . . . ?
C7B C8B C9B C10B 1.4(9) . . . . ?
C8B C7B C12B N1B 178.1(5) . . . . ?
C8B C7B C12B C11B -1.7(7) . . . . ?
C8B C9B C10B C11B -2.9(9) . . . . ?
C9B C10B C11B C12B 2.0(8) . . . . ?
C10B C11B C12B N1B -179.6(5) . . . . ?
C10B C11B C12B C7B 0.3(8) . . . . ?
C12B N1B C1B C2B -178.9(4) . . . . ?
C12B N1B C1B C6B 1.5(7) . . . . ?
C12B C7B C8B C9B 0.9(8) . . . . ?
Cl1Z C1Z C2Z Cl3Z -175.5(4) . . . . ?
Cl1Z C1Z C2Z Cl4Z 62.2(6) . . . . ?
Cl2Z C1Z C2Z Cl3Z 60.6(7) . . . . ?
Cl2Z C1Z C2Z Cl4Z -61.7(7) . . . . ?
Cl2 C52 C32 Cl1 -169(2) . . . . ?
Cl2 C52 C32 Cl4 44(3) . . . . ?
Cl3 C27 C31 Cl0A -51(6) . . . . ?
Cl3 C27 C31 Cl2A 62(5) . . . . ?
Cl1A C7Z C8Z Cl16 57.8(8) . . . . ?
Cl1A C7Z C8Z Cl17 -55.5(10) . . . . ?


####################################################################### 
# 
# 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_a20160086_256m1p8eto
_database_code_depnum_ccdc_archive 'CCDC 1850672'
_audit_update_record             
;
2018-07-29 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;

_audit_creation_date             2016-11-17T15:35:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         
'2(C46 H34 N6 O4), 2(C14 H12 N2 O4), 6(C2 H2 Cl4), C2 H6 O '
_chemical_formula_sum            'C134 H110 Cl24 N16 O17'
_chemical_formula_weight         3067.18
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   10.653(15)
_cell_length_b                   12.928(18)
_cell_length_c                   51.06(2)
_cell_angle_alpha                92.18(7)
_cell_angle_beta                 90.93(7)
_cell_angle_gamma                111.37(13)
_cell_volume                     6540(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    193
_cell_measurement_theta_min      2.445
_cell_measurement_theta_max      23.548
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.477
_exptl_crystal_size_mid          0.2217
_exptl_crystal_size_min          0.0611
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3140
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-14 10 -9 0.2229
3 -2 -1 0.2089
0 -4 -5 0.0312
0 1 1 0.0246
0 -7 68 0.103
1 6 -69 0.0965


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
        (compiled Dec  3 2012,18:21:49)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_T_max  0.968

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100.01(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Nova (Mo) X-ray micro-source'
_diffrn_radiation_monochromator  'Multilayer optics'
_diffrn_source_voltage           50
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_radiation_probe          x-ray
_diffrn_detector_area_resol_mean 16.2439
_diffrn_orient_matrix_ub_11      0.0642238
_diffrn_orient_matrix_ub_12      -0.0031362
_diffrn_orient_matrix_ub_13      0.0025906
_diffrn_orient_matrix_ub_21      -0.0266244
_diffrn_orient_matrix_ub_22      -0.057615
_diffrn_orient_matrix_ub_23      -0.0036692
_diffrn_orient_matrix_ub_31      0.0177847
_diffrn_orient_matrix_ub_32      0.01261
_diffrn_orient_matrix_ub_33      -0.0131657
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.1053
_diffrn_reflns_number            49898
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_theta_min         1.597
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1

_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_number_total             44245
_reflns_number_gt                28051
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   52.00  100.00   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7767   57.0000   90.0000 64

#__ type_ start__ end____ width___ exp.time_
  2 omega  -53.00   63.25   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7767  -37.0000 -180.0000 155

#__ type_ start__ end____ width___ exp.time_
  3 omega   39.00   80.25   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7767  178.0000 -120.0000 55

#__ type_ start__ end____ width___ exp.time_
  4 omega  -52.00   24.50   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7767  -37.0000  -60.0000 102

#__ type_ start__ end____ width___ exp.time_
  5 omega   71.00  110.00   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7767  178.0000  -60.0000 52

#__ type_ start__ end____ width___ exp.time_
  6 omega  -19.00   76.25   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7767  -99.0000   60.0000 127

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00   66.25   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7767  178.0000  -90.0000 35

#__ type_ start__ end____ width___ exp.time_
  8 omega   71.00  113.00   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7767  178.0000   60.0000 56

;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_structure_solution    'OLEX2 (Dolomanov et al, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond v.3.2f (Crystal Impact GbR, 2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
   Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 There is a disorder in two positions os part of the dichloroethane and 
 ethanol crystallization molecules.
 The measured crystal is a no merohedrical twin. The structure has 
 refined as a 2-component twin (65/35 %) used hklf5 file of the two
 components.
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.6259(8)
 2 0.3741(8) 

loop_
_cell_oxdiff_twin_id
_cell_oxdiff_twin_matrix_11
_cell_oxdiff_twin_matrix_12
_cell_oxdiff_twin_matrix_13
_cell_oxdiff_twin_matrix_21
_cell_oxdiff_twin_matrix_22
_cell_oxdiff_twin_matrix_23
_cell_oxdiff_twin_matrix_31
_cell_oxdiff_twin_matrix_32
_cell_oxdiff_twin_matrix_33
1  1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
2  0.9960 -0.0035 -0.0090  0.0084  1.0028  0.0163  0.1062 -0.2266  0.9956

loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.6198 35856 13913
2 0.3802 35816 13913
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1169P)²+3.9084P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         44245
_refine_ls_number_parameters     1805
_refine_ls_number_restraints     185
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0751
_refine_ls_wR_factor_ref         0.219
_refine_ls_wR_factor_gt          0.2036
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      4.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.546
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.122

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl2D Cl -0.18233(19) -0.95757(14) 0.18546(3) 0.0324(4) Uani 1 d . .
Cl3D Cl 0.09815(17) -0.90534(13) 0.20305(3) 0.0274(4) Uani 1 d . .
Cl5D Cl -0.23961(18) -0.88729(15) 0.24475(3) 0.0359(4) Uani 1 d . .
Cl6D Cl -0.0323(2) -0.71757(13) 0.21669(3) 0.0342(4) Uani 1 d . .
C1D C -0.0739(7) -0.9381(5) 0.21309(11) 0.0234(14) Uani 1 d . .
H1D H -0.1024 -1.0089 0.2226 0.028 Uiso 1 calc . .
C4D C -0.0750(7) -0.8462(5) 0.23177(12) 0.0274(15) Uani 1 d . .
H4D H -0.0084 -0.8379 0.2465 0.033 Uiso 1 calc . .
Cl26 Cl -0.2818(6) -0.4047(4) 0.26499(10) 0.0427(12) Uani 0.5 d A 1
Cl27 Cl -0.12274(19) -0.28770(16) 0.31014(3) 0.0373(4) Uani 1 d . .
Cl29 Cl -0.3856(2) -0.22642(18) 0.29422(3) 0.0469(5) Uani 1 d . .
Cl30 Cl -0.1086(5) -0.0550(3) 0.28172(8) 0.0269(10) Uani 0.5 d A 1
Cl33 Cl -0.3465(6) -0.4063(4) 0.26100(10) 0.0447(13) Uani 0.5 d A 2
Cl35 Cl -0.0776(5) -0.0808(4) 0.28727(9) 0.0367(12) Uani 0.5 d A 2
C25D C -0.1720(14) -0.2717(9) 0.2778(2) 0.027(3) Uani 0.5 d A 1
H25D H -0.0894 -0.248 0.2671 0.032 Uiso 0.5 calc A 1
C28D C -0.2421(11) -0.1845(9) 0.2747(2) 0.050(4) Uani 0.5 d A 1
H28E H -0.2725 -0.1875 0.256 0.06 Uiso 0.5 calc A 1
C31D C -0.2881(10) -0.2650(8) 0.2707(2) 0.025(3) Uani 0.5 d A 2
H31D H -0.2892 -0.2233 0.2546 0.03 Uiso 0.5 calc A 2
C34D C -0.1414(13) -0.2253(8) 0.2809(2) 0.028(3) Uani 0.5 d A 2
H34D H -0.086 -0.2438 0.2672 0.033 Uiso 0.5 calc A 2
Cl20 Cl 0.0287(2) -0.42230(15) 0.23763(3) 0.0425(5) Uani 1 d . .
Cl21 Cl 0.2893(2) -0.44817(18) 0.24724(4) 0.0565(6) Uani 1 d . .
Cl23 Cl 0.1996(2) -0.50050(17) 0.30742(4) 0.0506(6) Uani 1 d . .
Cl24 Cl 0.2061(2) -0.28672(15) 0.28880(4) 0.0439(5) Uani 1 d . .
C19D C 0.1215(8) -0.4780(6) 0.25918(13) 0.0394(19) Uani 1 d . .
H19D H 0.0742 -0.5605 0.2591 0.047 Uiso 1 calc . .
C22D C 0.1251(8) -0.4319(6) 0.28600(13) 0.0406(19) Uani 1 d . .
H22D H 0.0297 -0.4499 0.2912 0.049 Uiso 1 calc . .
Cl8D Cl -0.82329(18) -0.98305(13) 0.01733(3) 0.0291(4) Uani 1 d . .
Cl9D Cl -0.81616(16) -0.84023(13) -0.02586(2) 0.0227(3) Uani 1 d . .
Cl11 Cl -0.52175(18) -0.83269(18) -0.00283(3) 0.0423(5) Uani 1 d . .
Cl12 Cl -0.59203(19) -0.63725(14) 0.00760(3) 0.0342(4) Uani 1 d . .
C7D C -0.7759(6) -0.8431(5) 0.00775(10) 0.0219(14) Uani 1 d . .
H7D H -0.8306 -0.808 0.0179 0.026 Uiso 1 calc . .
C10D C -0.6280(7) -0.7767(6) 0.01460(12) 0.0306(16) Uani 1 d . .
H10E H -0.6121 -0.7808 0.0338 0.037 Uiso 1 calc . .
Cl40 Cl 0.02028(18) -0.65881(12) -0.00611(3) 0.0275(4) Uani 1 d . .
Cl41 Cl 0.21752(16) -0.43591(13) 0.00362(3) 0.0264(4) Uani 1 d . .
C39D C 0.0476(7) -0.5220(5) 0.00747(11) 0.0232(14) Uani 1 d . .
H39D H 0.0266 -0.5257 0.0265 0.028 Uiso 1 calc . .
Cl14 Cl -0.24002(18) -0.40577(14) 0.45318(3) 0.0315(4) Uani 1 d . .
Cl15 Cl 0.05612(17) -0.31018(14) 0.45326(3) 0.0293(4) Uani 1 d . .
Cl17 Cl 0.04185(18) -0.12810(14) 0.49794(3) 0.0343(4) Uani 1 d . .
Cl18 Cl -0.10002(19) -0.13463(15) 0.44841(3) 0.0377(4) Uani 1 d . .
C13D C -0.0882(7) -0.3169(6) 0.47139(12) 0.0339(17) Uani 1 d . .
H13D H -0.0836 -0.3518 0.4884 0.041 Uiso 1 calc . .
C16D C -0.0957(7) -0.2058(6) 0.47748(11) 0.0298(16) Uani 1 d . .
H16D H -0.1802 -0.2166 0.4871 0.036 Uiso 1 calc . .
Cl37 Cl -0.64475(16) -1.11316(13) 0.47250(3) 0.0264(4) Uani 1 d . .
Cl38 Cl -0.35656(16) -1.05343(13) 0.47949(3) 0.0263(4) Uani 1 d . .
C36D C -0.4932(6) -1.0095(5) 0.48550(10) 0.0211(14) Uani 1 d . .
H36D H -0.4777 -0.9386 0.4766 0.025 Uiso 1 calc . .
O8A O -0.7112(4) -0.7100(4) 0.48091(7) 0.0241(10) Uani 1 d . .
O12A O -0.0230(4) -0.6192(3) 0.47401(7) 0.0226(10) Uani 1 d . .
O22A O -0.8562(4) -0.7816(4) 0.27855(7) 0.0271(10) Uani 1 d . .
O26A O -0.1543(4) -0.6297(4) 0.27732(7) 0.0239(10) Uani 1 d . .
N1A N -0.3809(5) -0.7100(4) 0.47224(8) 0.0144(10) Uani 1 d . .
N9A N -0.6422(5) -0.8179(4) 0.45278(8) 0.0162(10) Uani 1 d . .
H9A H -0.574 -0.8341 0.4469 0.019 Uiso 1 calc . .
N13A N -0.1764(5) -0.7476(4) 0.44681(8) 0.0159(10) Uani 1 d . .
H13A H -0.2619 -0.7873 0.4432 0.019 Uiso 1 calc . .
N15A N -0.5079(5) -0.7451(4) 0.28424(8) 0.0157(10) Uani 1 d . .
N23A N -0.7438(5) -0.8324(4) 0.31044(8) 0.0200(11) Uani 1 d . .
H23A H -0.668 -0.8389 0.3156 0.024 Uiso 1 calc . .
N27A N -0.2742(5) -0.7650(4) 0.30420(8) 0.0172(11) Uani 1 d . .
H27A H -0.3544 -0.8047 0.3098 0.021 Uiso 1 calc . .
C2A C -0.4808(6) -0.6881(5) 0.48421(9) 0.0152(12) Uani 1 d . .
C3A C -0.4584(6) -0.6144(5) 0.50582(10) 0.0191(13) Uani 1 d . .
H3A H -0.5309 -0.5998 0.5137 0.023 Uiso 1 calc . .
C4A C -0.3276(7) -0.5628(5) 0.51550(10) 0.0206(14) Uani 1 d . .
H4A H -0.3093 -0.5132 0.5305 0.025 Uiso 1 calc . .
C5A C -0.2232(6) -0.5833(5) 0.50347(9) 0.0162(12) Uani 1 d . .
H5A H -0.1325 -0.5473 0.5097 0.019 Uiso 1 calc . .
C6A C -0.2558(6) -0.6590(4) 0.48178(9) 0.0149(12) Uani 1 d . .
C7A C -0.6213(6) -0.7401(5) 0.47253(10) 0.0167(13) Uani 1 d . .
C10A C -0.7759(6) -0.8744(5) 0.44128(9) 0.0192(13) Uani 1 d . .
H10A H -0.8372 -0.8398 0.4488 0.023 Uiso 1 calc . .
H10B H -0.8089 -0.9529 0.4463 0.023 Uiso 1 calc . .
C11A C -0.1413(6) -0.6741(4) 0.46751(9) 0.0143(12) Uani 1 d . .
C14A C -0.0714(6) -0.7610(5) 0.43032(10) 0.0195(13) Uani 1 d . .
H14A H -0.0561 -0.8291 0.4351 0.023 Uiso 1 calc . .
H14B H 0.0139 -0.697 0.434 0.023 Uiso 1 calc . .
C16A C -0.6220(6) -0.7456(5) 0.27236(9) 0.0162(12) Uani 1 d . .
C17A C -0.6248(6) -0.7044(5) 0.24775(10) 0.0202(13) Uani 1 d . .
H17A H -0.7071 -0.7056 0.24 0.024 Uiso 1 calc . .
C18A C -0.5058(6) -0.6618(5) 0.23472(10) 0.0190(13) Uani 1 d . .
H18A H -0.5055 -0.6348 0.2177 0.023 Uiso 1 calc . .
C19A C -0.3870(6) -0.6587(5) 0.24662(10) 0.0188(13) Uani 1 d . .
H19A H -0.3036 -0.6283 0.2381 0.023 Uiso 1 calc . .
C20A C -0.3931(6) -0.7015(5) 0.27152(10) 0.0149(12) Uani 1 d . .
C21A C -0.7521(6) -0.7902(5) 0.28712(10) 0.0204(14) Uani 1 d . .
C24A C -0.8610(6) -0.8677(5) 0.32732(10) 0.0220(14) Uani 1 d . .
H24A H -0.9221 -0.9434 0.3213 0.026 Uiso 1 calc . .
H24B H -0.9109 -0.817 0.3254 0.026 Uiso 1 calc . .
C25A C -0.2621(6) -0.6946(5) 0.28468(10) 0.0165(12) Uani 1 d . .
C28A C -0.1529(6) -0.7748(5) 0.31607(9) 0.0194(13) Uani 1 d . .
H28A H -0.0733 -0.7118 0.3106 0.023 Uiso 1 calc . .
H28B H -0.1445 -0.8441 0.3089 0.023 Uiso 1 calc . .
C29A C -0.7833(6) -0.8718(5) 0.41112(9) 0.0162(13) Uani 1 d . .
C30A C -0.8070(6) -0.9689(5) 0.39536(10) 0.0179(13) Uani 1 d . .
C31A C -0.8152(6) -1.0720(5) 0.40559(10) 0.0177(13) Uani 1 d . .
H31A H -0.802 -1.0754 0.4239 0.021 Uiso 1 calc . .
C32A C -0.8415(7) -1.1660(5) 0.38999(11) 0.0272(15) Uani 1 d . .
H32A H -0.8455 -1.2334 0.3974 0.033 Uiso 1 calc . .
C33A C -0.8627(7) -1.1625(6) 0.36262(11) 0.0268(15) Uani 1 d . .
H33A H -0.8821 -1.228 0.3517 0.032 Uiso 1 calc . .
C34A C -0.8557(6) -1.0669(6) 0.35199(11) 0.0253(15) Uani 1 d . .
H34A H -0.869 -1.0667 0.3336 0.03 Uiso 1 calc . .
C35A C -0.8290(6) -0.9659(5) 0.36722(10) 0.0189(13) Uani 1 d . .
C36A C -0.8233(6) -0.8686(5) 0.35591(10) 0.0198(14) Uani 1 d . .
C37A C -0.7889(6) -0.7685(5) 0.37169(10) 0.0179(13) Uani 1 d . .
C38A C -0.7775(6) -0.6652(5) 0.36119(11) 0.0233(14) Uani 1 d . .
H38A H -0.7897 -0.6626 0.3428 0.028 Uiso 1 calc . .
C39A C -0.7499(6) -0.5707(5) 0.37621(11) 0.0246(14) Uani 1 d . .
H39A H -0.7417 -0.5031 0.3684 0.029 Uiso 1 calc . .
C40A C -0.7333(6) -0.5738(5) 0.40390(11) 0.0244(14) Uani 1 d . .
H40A H -0.714 -0.5079 0.4147 0.029 Uiso 1 calc . .
C41A C -0.7451(6) -0.6707(5) 0.41494(11) 0.0201(13) Uani 1 d . .
H41A H -0.736 -0.6715 0.4335 0.024 Uiso 1 calc . .
C42A C -0.7707(6) -0.7714(5) 0.39964(10) 0.0158(12) Uani 1 d . .
C43A C -0.1072(6) -0.7692(5) 0.40117(10) 0.0147(12) Uani 1 d . .
C44A C -0.1397(6) -0.8712(5) 0.38650(10) 0.0158(12) Uani 1 d . .
C45A C -0.1485(6) -0.9720(5) 0.39813(10) 0.0186(13) Uani 1 d . .
H45A H -0.1335 -0.9711 0.4165 0.022 Uiso 1 calc . .
C46A C -0.1776(6) -1.0689(5) 0.38395(11) 0.0231(14) Uani 1 d . .
H46A H -0.181 -1.1343 0.3923 0.028 Uiso 1 calc . .
C47A C -0.2028(6) -1.0721(5) 0.35651(11) 0.0236(14) Uani 1 d . .
H47A H -0.2233 -1.1399 0.3464 0.028 Uiso 1 calc . .
C48A C -0.1977(6) -0.9789(5) 0.34458(11) 0.0222(14) Uani 1 d . .
H48A H -0.2179 -0.9835 0.3263 0.027 Uiso 1 calc . .
C49A C -0.1634(6) -0.8746(5) 0.35845(9) 0.0161(12) Uani 1 d . .
C50A C -0.1492(6) -0.7760(5) 0.34584(10) 0.0158(12) Uani 1 d . .
C51A C -0.1199(6) -0.6743(5) 0.36066(10) 0.0159(12) Uani 1 d . .
C52A C -0.1088(6) -0.5743(5) 0.34855(11) 0.0223(14) Uani 1 d . .
H52A H -0.1222 -0.5754 0.3301 0.027 Uiso 1 calc . .
C53A C -0.0796(7) -0.4777(5) 0.36285(11) 0.0252(15) Uani 1 d . .
H53A H -0.0722 -0.4118 0.3543 0.03 Uiso 1 calc . .
C54A C -0.0599(7) -0.4742(5) 0.39049(11) 0.0260(15) Uani 1 d . .
H54A H -0.0402 -0.4063 0.4004 0.031 Uiso 1 calc . .
C55A C -0.0693(6) -0.5682(5) 0.40268(11) 0.0209(14) Uani 1 d . .
H55A H -0.0555 -0.5647 0.4212 0.025 Uiso 1 calc . .
C56A C -0.0992(6) -0.6718(5) 0.38850(10) 0.0160(12) Uani 1 d . .
O42D O -0.697(2) -0.941(2) 0.1620(4) 0.041(7) Uani 0.202(10) d B 2
H42D H -0.71(3) -1.013(5) 0.161(5) 0.062 Uiso 0.202(10) d B 2
H44A H -0.467(4) -0.947(3) 0.1960(4) 0.062 Uiso 0.798(10) d B 1
H44B H -0.399(2) -0.8309(12) 0.1813(7) 0.062 Uiso 0.798(10) d B 1
H43D H -0.559(3) -0.8093(16) 0.1764(12) 0.062 Uiso 0.202(10) d B 2
H43E H -0.628(3) -0.927(5) 0.1972(6) 0.062 Uiso 0.202(10) d B 2
O45D O -0.4530(6) -0.9663(5) 0.15733(9) 0.0268(17) Uani 0.798(10) d B 1
H45D H -0.5151 -1.0292 0.1567 0.04 Uiso 0.798(10) calc B 1
C43D C -0.5970(6) -0.8870(6) 0.18112(13) 0.0363(17) Uani 1 d . .
H43A H -0.617(4) -0.865(5) 0.1639(5) 0.054 Uiso 0.798(10) d B 1
H43B H -0.591(4) -0.830(4) 0.1947(9) 0.054 Uiso 0.798(10) d B 1
H43C H -0.670(3) -0.958(2) 0.1845(12) 0.054 Uiso 0.798(10) d B 1
C44D C -0.4630(6) -0.9067(6) 0.18024(11) 0.0296(16) Uani 1 d . .
H44C H -0.468(17) -0.968(18) 0.170(3) 0.044 Uiso 0.202(10) d B 2
H44D H -0.426(14) -0.90(2) 0.1981(6) 0.044 Uiso 0.202(10) d B 2
H44E H -0.395(6) -0.836(19) 0.172(4) 0.044 Uiso 0.202(10) d B 2
O71A O -0.4455(4) -0.9029(3) 0.42925(6) 0.0181(9) Uani 1 d . .
O72A O -0.5309(5) -1.2961(4) 0.39699(8) 0.0330(12) Uani 1 d . .
O74A O -0.5298(4) -0.9176(3) 0.32458(7) 0.0220(10) Uani 1 d . .
O75A O -0.4207(5) -0.5190(4) 0.35676(7) 0.0266(10) Uani 1 d . .
N57A N -0.4630(5) -0.9056(4) 0.40381(8) 0.0164(11) Uani 1 d . .
N64A N -0.5075(5) -0.9139(4) 0.35012(8) 0.0163(11) Uani 1 d . .
C58A C -0.4917(6) -1.0055(5) 0.38948(10) 0.0147(12) Uani 1 d . .
C59A C -0.4966(6) -1.1007(5) 0.40218(11) 0.0210(13) Uani 1 d . .
H59A H -0.4802 -1.098 0.4206 0.025 Uiso 1 calc . .
C60A C -0.5260(6) -1.1986(5) 0.38740(11) 0.0216(14) Uani 1 d . .
C61A C -0.5543(7) -1.2033(5) 0.36015(11) 0.0249(14) Uani 1 d . .
H61A H -0.5776 -1.2721 0.3504 0.03 Uiso 1 calc . .
C62A C -0.5486(6) -1.1101(5) 0.34769(11) 0.0226(14) Uani 1 d . .
H62A H -0.5666 -1.1139 0.3293 0.027 Uiso 1 calc . .
C63A C -0.5159(6) -1.0083(5) 0.36215(10) 0.0166(12) Uani 1 d . .
C65A C -0.4753(6) -0.8128(5) 0.36415(10) 0.0144(12) Uani 1 d . .
C66A C -0.4646(6) -0.7161(5) 0.35152(10) 0.0146(12) Uani 1 d . .
H66A H -0.4791 -0.7182 0.3331 0.017 Uiso 1 calc . .
C67A C -0.4332(6) -0.6185(5) 0.36595(11) 0.0196(13) Uani 1 d . .
C68A C -0.4107(6) -0.6148(5) 0.39360(10) 0.0182(13) Uani 1 d . .
H68A H -0.3887 -0.5464 0.4035 0.022 Uiso 1 calc . .
C69A C -0.4206(6) -0.7086(5) 0.40588(10) 0.0158(12) Uani 1 d . .
H69A H -0.4055 -0.7053 0.4243 0.019 Uiso 1 calc . .
C70A C -0.4532(6) -0.8114(5) 0.39152(9) 0.0135(12) Uani 1 d . .
C73A C -0.4933(9) -1.2935(6) 0.42424(12) 0.041(2) Uani 1 d . .
H73A H -0.4744 -1.3604 0.4278 0.062 Uiso 1 calc . .
H73B H -0.5674 -1.291 0.4351 0.062 Uiso 1 calc . .
H73C H -0.4126 -1.2274 0.4284 0.062 Uiso 1 calc . .
C76A C -0.4428(8) -0.5149(6) 0.32907(11) 0.0319(17) Uani 1 d . .
H76A H -0.3826 -0.5438 0.3195 0.048 Uiso 1 calc . .
H76B H -0.4241 -0.4378 0.3246 0.048 Uiso 1 calc . .
H76C H -0.5367 -0.5603 0.3242 0.048 Uiso 1 calc . .
O8B O -0.0196(4) -0.1517(3) 0.23053(6) 0.0172(9) Uani 1 d . .
O12B O 0.6147(4) -0.1922(4) 0.22301(7) 0.0255(10) Uani 1 d . .
O22B O -0.3903(4) -0.6569(3) 0.05776(7) 0.0170(9) Uani 1 d . .
O26B O 0.1929(4) -0.7900(3) 0.06632(7) 0.0218(9) Uani 1 d . .
N1B N 0.2953(5) -0.1675(4) 0.21471(8) 0.0133(10) Uani 1 d . .
N9B N 0.0499(5) -0.1865(4) 0.19067(8) 0.0148(10) Uani 1 d . .
H9B H 0.1146 -0.193 0.181 0.018 Uiso 1 calc . .
N13B N 0.4703(5) -0.2404(4) 0.18796(8) 0.0154(10) Uani 1 d . .
H13B H 0.3949 -0.2407 0.1806 0.018 Uiso 1 calc . .
N15B N -0.0647(5) -0.6765(4) 0.06186(7) 0.0133(10) Uani 1 d . .
N23B N -0.1857(5) -0.5238(4) 0.06907(8) 0.0148(10) Uani 1 d . .
H23B H -0.098 -0.5076 0.0703 0.018 Uiso 1 calc . .
N27B N 0.2089(5) -0.6104(4) 0.07124(8) 0.0154(10) Uani 1 d . .
H27B H 0.1653 -0.5642 0.0712 0.019 Uiso 1 calc . .
C2B C 0.2113(6) -0.1275(5) 0.22738(10) 0.0166(13) Uani 1 d . .
C3B C 0.2473(6) -0.0633(5) 0.25082(10) 0.0178(13) Uani 1 d . .
H3B H 0.1868 -0.0345 0.2591 0.021 Uiso 1 calc . .
C4B C 0.3753(6) -0.0430(5) 0.26169(10) 0.0180(13) Uani 1 d . .
H4B H 0.404 0.0016 0.2775 0.022 Uiso 1 calc . .
C5B C 0.4597(6) -0.0868(5) 0.24984(10) 0.0203(14) Uani 1 d . .
H5B H 0.5457 -0.0759 0.2575 0.024 Uiso 1 calc . .
C6B C 0.4162(6) -0.1484(4) 0.22601(9) 0.0136(12) Uani 1 d . .
C7B C 0.0721(6) -0.1560(4) 0.21640(10) 0.0148(12) Uani 1 d . .
C10B C -0.0853(6) -0.2084(5) 0.17911(9) 0.0159(12) Uani 1 d . .
H10C H -0.0974 -0.1365 0.1773 0.019 Uiso 1 calc . .
H10D H -0.1534 -0.2523 0.1913 0.019 Uiso 1 calc . .
C11B C 0.5100(6) -0.1945(5) 0.21220(10) 0.0156(12) Uani 1 d . .
C14B C 0.5547(6) -0.2896(5) 0.17418(10) 0.0182(13) Uani 1 d . .
H14C H 0.5789 -0.3383 0.1862 0.022 Uiso 1 calc . .
H14D H 0.6393 -0.2294 0.1697 0.022 Uiso 1 calc . .
C16B C -0.1997(6) -0.7122(4) 0.05689(9) 0.0126(12) Uani 1 d . .
C17B C -0.2793(6) -0.8197(5) 0.04963(10) 0.0178(13) Uani 1 d . .
H17B H -0.3737 -0.8404 0.0466 0.021 Uiso 1 calc . .
C18B C -0.2188(6) -0.8970(5) 0.04691(10) 0.0197(13) Uani 1 d . .
H18B H -0.2707 -0.9718 0.0415 0.024 Uiso 1 calc . .
C19B C -0.0817(6) -0.8648(5) 0.05212(10) 0.0175(13) Uani 1 d . .
H19B H -0.0384 -0.9173 0.0507 0.021 Uiso 1 calc . .
C20B C -0.0087(6) -0.7545(5) 0.05945(9) 0.0138(12) Uani 1 d . .
C21B C -0.2662(6) -0.6264(5) 0.06112(9) 0.0141(12) Uani 1 d . .
C24B C -0.2392(6) -0.4385(4) 0.07581(10) 0.0148(12) Uani 1 d . .
H24C H -0.3388 -0.4729 0.0759 0.018 Uiso 1 calc . .
H24D H -0.2156 -0.3833 0.062 0.018 Uiso 1 calc . .
C25B C 0.1409(6) -0.7190(5) 0.06588(9) 0.0161(13) Uani 1 d . .
C28B C 0.3534(6) -0.5669(5) 0.07717(10) 0.0185(13) Uani 1 d . .
H28C H 0.4004 -0.5257 0.062 0.022 Uiso 1 calc . .
H28D H 0.3834 -0.6302 0.0793 0.022 Uiso 1 calc . .
C29B C -0.1120(6) -0.2695(5) 0.15280(10) 0.0147(12) Uani 1 d . .
C30B C -0.1852(6) -0.3843(5) 0.15064(9) 0.0138(12) Uani 1 d . .
C31B C -0.2206(6) -0.4520(5) 0.17305(10) 0.0181(13) Uani 1 d . .
H31B H -0.1892 -0.4182 0.1899 0.022 Uiso 1 calc . .
C32B C -0.2965(6) -0.5614(5) 0.17105(10) 0.0205(13) Uani 1 d . .
H32B H -0.3155 -0.6038 0.1863 0.025 Uiso 1 calc . .
C33B C -0.3478(6) -0.6129(5) 0.14608(11) 0.0201(13) Uani 1 d . .
H33B H -0.4049 -0.6891 0.1447 0.024 Uiso 1 calc . .
C34B C -0.3154(6) -0.5537(5) 0.12419(10) 0.0165(12) Uani 1 d . .
H34B H -0.3508 -0.5895 0.1077 0.02 Uiso 1 calc . .
C35B C -0.2300(6) -0.4394(4) 0.12528(9) 0.0115(11) Uani 1 d . .
C36B C -0.1876(6) -0.3780(5) 0.10231(9) 0.0136(12) Uani 1 d . .
C37B C -0.1067(6) -0.2663(5) 0.10459(9) 0.0130(11) Uani 1 d . .
C38B C -0.0524(6) -0.1997(5) 0.08234(10) 0.0169(13) Uani 1 d . .
H38B H -0.0671 -0.2359 0.0654 0.02 Uiso 1 calc . .
C39B C 0.0183(6) -0.0888(5) 0.08436(10) 0.0183(13) Uani 1 d . .
H39B H 0.0514 -0.0489 0.0691 0.022 Uiso 1 calc . .
C40B C 0.0424(6) -0.0326(5) 0.10934(11) 0.0199(13) Uani 1 d . .
H40B H 0.0878 0.0458 0.1108 0.024 Uiso 1 calc . .
C41B C 0.0004(6) -0.0911(5) 0.13131(10) 0.0180(13) Uani 1 d . .
H41B H 0.0204 -0.0525 0.148 0.022 Uiso 1 calc . .
C42B C -0.0725(6) -0.2081(5) 0.13006(10) 0.0132(12) Uani 1 d . .
C43B C 0.4904(6) -0.3573(5) 0.14924(9) 0.0154(12) Uani 1 d . .
C44B C 0.4087(6) -0.4695(5) 0.15037(10) 0.0148(12) Uani 1 d . .
C45B C 0.3680(6) -0.5224(5) 0.17500(10) 0.0176(13) Uani 1 d . .
H45B H 0.3965 -0.4792 0.191 0.021 Uiso 1 calc . .
C46B C 0.2915(7) -0.6307(5) 0.17595(11) 0.0235(14) Uani 1 d . .
H46B H 0.2648 -0.6618 0.1924 0.028 Uiso 1 calc . .
C47B C 0.2501(7) -0.6987(5) 0.15291(11) 0.0233(14) Uani 1 d . .
H47B H 0.1976 -0.7756 0.1538 0.028 Uiso 1 calc . .
C48B C 0.2861(6) -0.6532(5) 0.12907(11) 0.0182(13) Uani 1 d . .
H48B H 0.2585 -0.6997 0.1136 0.022 Uiso 1 calc . .
C49B C 0.3634(6) -0.5384(5) 0.12694(10) 0.0144(12) Uani 1 d . .
C50B C 0.3962(6) -0.4890(5) 0.10209(9) 0.0137(12) Uani 1 d . .
C51B C 0.4699(6) -0.3756(5) 0.10089(9) 0.0149(12) Uani 1 d . .
C52B C 0.5012(6) -0.3199(5) 0.07658(10) 0.0182(13) Uani 1 d . .
H52B H 0.4696 -0.3615 0.0605 0.022 Uiso 1 calc . .
C53B C 0.5744(6) -0.2102(5) 0.07615(11) 0.0229(14) Uani 1 d . .
H53B H 0.5934 -0.1766 0.0597 0.027 Uiso 1 calc . .
C54B C 0.6230(6) -0.1448(5) 0.09905(11) 0.0230(14) Uani 1 d . .
H54B H 0.6753 -0.0678 0.0982 0.028 Uiso 1 calc . .
C55B C 0.5949(6) -0.1921(5) 0.12277(11) 0.0192(13) Uani 1 d . .
H55B H 0.6267 -0.1467 0.1384 0.023 Uiso 1 calc . .
C56B C 0.5193(6) -0.3072(5) 0.12475(10) 0.0157(12) Uani 1 d . .
O71B O -0.7132(4) -1.1609(3) 0.15542(6) 0.0170(9) Uani 1 d . .
O72B O -1.0556(4) -1.6705(3) 0.15016(7) 0.0202(9) Uani 1 d . .
O74B O -0.8968(4) -1.4392(3) 0.07068(6) 0.0169(9) Uani 1 d . .
O75B O -0.5778(4) -0.9297(3) 0.07621(7) 0.0237(10) Uani 1 d . .
N57B N -0.7592(5) -1.2302(4) 0.13462(8) 0.0137(10) Uani 1 d . .
N64B N -0.8537(5) -1.3725(4) 0.09138(8) 0.0142(10) Uani 1 d . .
C58B C -0.8307(6) -1.3390(5) 0.13806(9) 0.0132(12) Uani 1 d . .
C59B C -0.8564(6) -1.3815(5) 0.16351(10) 0.0152(12) Uani 1 d . .
H59B H -0.8225 -1.3332 0.1786 0.018 Uiso 1 calc . .
C60B C -0.9290(6) -1.4903(5) 0.16632(10) 0.0162(12) Uani 1 d . .
H60B H -0.9446 -1.5178 0.1834 0.019 Uiso 1 calc . .
C61B C -0.9831(6) -1.5655(5) 0.14386(10) 0.0174(13) Uani 1 d . .
C62B C -0.9590(6) -1.5264(5) 0.11902(10) 0.0154(12) Uani 1 d . .
H62B H -0.9944 -1.5753 0.1041 0.018 Uiso 1 calc . .
C63B C -0.8821(6) -1.4143(5) 0.11588(9) 0.0123(12) Uani 1 d . .
C65B C -0.7810(6) -1.2631(5) 0.08800(10) 0.0150(12) Uani 1 d . .
C66B C -0.7509(6) -1.2224(5) 0.06270(10) 0.0182(13) Uani 1 d . .
H66B H -0.7802 -1.2718 0.0477 0.022 Uiso 1 calc . .
C67B C -0.6799(6) -1.1125(5) 0.05987(10) 0.0166(12) Uani 1 d . .
H67B H -0.6562 -1.0861 0.0428 0.02 Uiso 1 calc . .
C68B C -0.6407(6) -1.0369(5) 0.08204(10) 0.0157(12) Uani 1 d . .
C69B C -0.6654(6) -1.0736(5) 0.10672(10) 0.0163(12) Uani 1 d . .
H69B H -0.637 -1.0231 0.1215 0.02 Uiso 1 calc . .
C70B C -0.7344(6) -1.1885(5) 0.10991(9) 0.0132(12) Uani 1 d . .
C73B C -1.1106(7) -1.7504(5) 0.12890(11) 0.0256(15) Uani 1 d . .
H73D H -1.168 -1.7254 0.1176 0.038 Uiso 1 calc . .
H73E H -1.1643 -1.8223 0.1358 0.038 Uiso 1 calc . .
H73F H -1.037 -1.7582 0.1187 0.038 Uiso 1 calc . .
C76B C -0.5430(7) -0.8506(5) 0.09791(11) 0.0289(16) Uani 1 d . .
H76D H -0.4954 -0.776 0.0917 0.043 Uiso 1 calc . .
H76E H -0.4845 -0.869 0.1104 0.043 Uiso 1 calc . .
H76F H -0.6253 -0.8524 0.1065 0.043 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   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
Cl2D C1D 1.759(6) . ?
Cl3D C1D 1.812(7) . ?
Cl5D C4D 1.784(7) . ?
Cl6D C4D 1.768(7) . ?
C1D H1D 1 . ?
C1D C4D 1.499(9) . ?
C4D H4D 1 . ?
Cl26 C25D 1.782(11) . ?
Cl27 C25D 1.767(9) . ?
Cl27 C34D 1.764(9) . ?
Cl29 C28D 1.762(10) . ?
Cl29 C31D 1.774(9) . ?
Cl30 C28D 1.777(11) . ?
Cl33 C31D 1.750(10) . ?
Cl35 C34D 1.754(11) . ?
C25D H25D 1 . ?
C25D C28D 1.574(12) . ?
C28D H28E 1 . ?
C31D H31D 1 . ?
C31D C34D 1.533(11) . ?
C34D H34D 1 . ?
Cl20 C19D 1.803(8) . ?
Cl21 C19D 1.807(9) . ?
Cl23 C22D 1.781(8) . ?
Cl24 C22D 1.756(9) . ?
C19D H19D 1 . ?
C19D C22D 1.467(10) . ?
C22D H22D 1 . ?
Cl8D C7D 1.782(7) . ?
Cl9D C7D 1.767(5) . ?
Cl11 C10D 1.783(7) . ?
Cl12 C10D 1.753(8) . ?
C7D H7D 1 . ?
C7D C10D 1.522(9) . ?
C10D H10E 1 . ?
Cl40 C39D 1.794(7) . ?
Cl41 C39D 1.765(7) . ?
C39D C39D 1.538(12) 2_545 ?
C39D H39D 1 . ?
Cl14 C13D 1.821(8) . ?
Cl15 C13D 1.784(8) . ?
Cl17 C16D 1.745(7) . ?
Cl18 C16D 1.784(6) . ?
C13D H13D 1 . ?
C13D C16D 1.490(10) . ?
C16D H16D 1 . ?
Cl37 C36D 1.779(7) . ?
Cl38 C36D 1.772(7) . ?
C36D C36D 1.509(11) 2_436 ?
C36D H36D 1 . ?
O8A C7A 1.235(7) . ?
O12A C11A 1.232(7) . ?
O22A C21A 1.230(7) . ?
O26A C25A 1.225(7) . ?
N1A C2A 1.346(8) . ?
N1A C6A 1.327(7) . ?
N9A H9A 0.88 . ?
N9A C7A 1.352(7) . ?
N9A C10A 1.446(8) . ?
N13A H13A 0.88 . ?
N13A C11A 1.346(7) . ?
N13A C14A 1.467(8) . ?
N15A C16A 1.347(7) . ?
N15A C20A 1.337(8) . ?
N23A H23A 0.88 . ?
N23A C21A 1.343(7) . ?
N23A C24A 1.470(8) . ?
N27A H27A 0.88 . ?
N27A C25A 1.351(7) . ?
N27A C28A 1.467(7) . ?
C2A C3A 1.389(8) . ?
C2A C7A 1.502(8) . ?
C3A H3A 0.95 . ?
C3A C4A 1.381(9) . ?
C4A H4A 0.95 . ?
C4A C5A 1.381(9) . ?
C5A H5A 0.95 . ?
C5A C6A 1.401(7) . ?
C6A C11A 1.500(8) . ?
C10A H10A 0.99 . ?
C10A H10B 0.99 . ?
C10A C29A 1.543(7) . ?
C14A H14A 0.99 . ?
C14A H14B 0.99 . ?
C14A C43A 1.520(7) . ?
C16A C17A 1.387(7) . ?
C16A C21A 1.518(9) . ?
C17A H17A 0.95 . ?
C17A C18A 1.378(9) . ?
C18A H18A 0.95 . ?
C18A C19A 1.382(8) . ?
C19A H19A 0.95 . ?
C19A C20A 1.399(7) . ?
C20A C25A 1.510(8) . ?
C24A H24A 0.99 . ?
C24A H24B 0.99 . ?
C24A C36A 1.510(7) . ?
C28A H28A 0.99 . ?
C28A H28B 0.99 . ?
C28A C50A 1.520(7) . ?
C29A C30A 1.404(8) . ?
C29A C42A 1.408(8) . ?
C30A C31A 1.423(8) . ?
C30A C35A 1.456(7) . ?
C31A H31A 0.95 . ?
C31A C32A 1.365(9) . ?
C32A H32A 0.95 . ?
C32A C33A 1.417(8) . ?
C33A H33A 0.95 . ?
C33A C34A 1.347(9) . ?
C34A H34A 0.95 . ?
C34A C35A 1.427(9) . ?
C35A C36A 1.386(9) . ?
C36A C37A 1.423(9) . ?
C37A C38A 1.421(8) . ?
C37A C42A 1.441(7) . ?
C38A H38A 0.95 . ?
C38A C39A 1.352(9) . ?
C39A H39A 0.95 . ?
C39A C40A 1.426(8) . ?
C40A H40A 0.95 . ?
C40A C41A 1.358(9) . ?
C41A H41A 0.95 . ?
C41A C42A 1.427(8) . ?
C43A C44A 1.415(8) . ?
C43A C56A 1.414(8) . ?
C44A C45A 1.425(8) . ?
C44A C49A 1.446(7) . ?
C45A H45A 0.95 . ?
C45A C46A 1.354(8) . ?
C46A H46A 0.95 . ?
C46A C47A 1.418(8) . ?
C47A H47A 0.95 . ?
C47A C48A 1.355(9) . ?
C48A H48A 0.95 . ?
C48A C49A 1.418(8) . ?
C49A C50A 1.409(8) . ?
C50A C51A 1.421(8) . ?
C51A C52A 1.421(8) . ?
C51A C56A 1.432(7) . ?
C52A H52A 0.95 . ?
C52A C53A 1.352(9) . ?
C53A H53A 0.95 . ?
C53A C54A 1.420(8) . ?
C54A H54A 0.95 . ?
C54A C55A 1.357(9) . ?
C55A H55A 0.95 . ?
C55A C56A 1.424(8) . ?
O42D H42D 0.890(7) . ?
O42D C43D 1.392(12) . ?
O45D H45D 0.84 . ?
O45D C44D 1.403(8) . ?
C43D H43D 0.979(14) . ?
C43D H43E 0.979(14) . ?
C43D H43A 0.979(12) . ?
C43D H43B 0.975(12) . ?
C43D H43C 0.983(13) . ?
C43D C44D 1.539(2) . ?
C44D H44A 0.968(7) . ?
C44D H44B 0.967(7) . ?
C44D H44C 0.91(11) . ?
C44D H44D 0.980(14) . ?
C44D H44E 1.06(15) . ?
O71A N57A 1.307(5) . ?
O72A C60A 1.353(7) . ?
O72A C73A 1.437(7) . ?
O74A N64A 1.318(5) . ?
O75A C67A 1.347(7) . ?
O75A C76A 1.436(7) . ?
N57A C58A 1.389(7) . ?
N57A C70A 1.362(7) . ?
N64A C63A 1.361(7) . ?
N64A C65A 1.391(7) . ?
C58A C59A 1.397(8) . ?
C58A C63A 1.411(7) . ?
C59A H59A 0.95 . ?
C59A C60A 1.379(8) . ?
C60A C61A 1.413(8) . ?
C61A H61A 0.95 . ?
C61A C62A 1.367(9) . ?
C62A H62A 0.95 . ?
C62A C63A 1.408(8) . ?
C65A C66A 1.398(8) . ?
C65A C70A 1.411(7) . ?
C66A H66A 0.95 . ?
C66A C67A 1.363(8) . ?
C67A C68A 1.424(7) . ?
C68A H68A 0.95 . ?
C68A C69A 1.358(8) . ?
C69A H69A 0.95 . ?
C69A C70A 1.416(8) . ?
C73A H73A 0.98 . ?
C73A H73B 0.98 . ?
C73A H73C 0.98 . ?
C76A H76A 0.98 . ?
C76A H76B 0.98 . ?
C76A H76C 0.98 . ?
O8B C7B 1.240(7) . ?
O12B C11B 1.227(7) . ?
O22B C21B 1.242(7) . ?
O26B C25B 1.233(7) . ?
N1B C2B 1.348(8) . ?
N1B C6B 1.336(7) . ?
N9B H9B 0.88 . ?
N9B C7B 1.349(6) . ?
N9B C10B 1.472(7) . ?
N13B H13B 0.88 . ?
N13B C11B 1.345(6) . ?
N13B C14B 1.453(8) . ?
N15B C16B 1.357(7) . ?
N15B C20B 1.350(7) . ?
N23B H23B 0.88 . ?
N23B C21B 1.334(7) . ?
N23B C24B 1.448(7) . ?
N27B H27B 0.88 . ?
N27B C25B 1.340(7) . ?
N27B C28B 1.455(8) . ?
C2B C3B 1.395(7) . ?
C2B C7B 1.486(8) . ?
C3B H3B 0.95 . ?
C3B C4B 1.393(8) . ?
C4B H4B 0.95 . ?
C4B C5B 1.363(9) . ?
C5B H5B 0.95 . ?
C5B C6B 1.403(7) . ?
C6B C11B 1.508(8) . ?
C10B H10C 0.99 . ?
C10B H10D 0.99 . ?
C10B C29B 1.501(7) . ?
C14B H14C 0.99 . ?
C14B H14D 0.99 . ?
C14B C43B 1.518(7) . ?
C16B C17B 1.372(8) . ?
C16B C21B 1.529(8) . ?
C17B H17B 0.95 . ?
C17B C18B 1.376(9) . ?
C18B H18B 0.95 . ?
C18B C19B 1.383(9) . ?
C19B H19B 0.95 . ?
C19B C20B 1.386(8) . ?
C20B C25B 1.515(8) . ?
C24B H24C 0.99 . ?
C24B H24D 0.99 . ?
C24B C36B 1.525(7) . ?
C28B H28C 0.99 . ?
C28B H28D 0.99 . ?
C28B C50B 1.546(7) . ?
C29B C30B 1.402(8) . ?
C29B C42B 1.413(7) . ?
C30B C31B 1.437(7) . ?
C30B C35B 1.440(7) . ?
C31B H31B 0.95 . ?
C31B C32B 1.348(9) . ?
C32B H32B 0.95 . ?
C32B C33B 1.419(8) . ?
C33B H33B 0.95 . ?
C33B C34B 1.356(8) . ?
C34B H34B 0.95 . ?
C34B C35B 1.424(8) . ?
C35B C36B 1.427(7) . ?
C36B C37B 1.385(8) . ?
C37B C38B 1.449(7) . ?
C37B C42B 1.449(7) . ?
C38B H38B 0.95 . ?
C38B C39B 1.354(8) . ?
C39B H39B 0.95 . ?
C39B C40B 1.415(8) . ?
C40B H40B 0.95 . ?
C40B C41B 1.366(8) . ?
C41B H41B 0.95 . ?
C41B C42B 1.425(8) . ?
C43B C44B 1.397(8) . ?
C43B C56B 1.416(7) . ?
C44B C45B 1.451(7) . ?
C44B C49B 1.431(7) . ?
C45B H45B 0.95 . ?
C45B C46B 1.342(9) . ?
C46B H46B 0.95 . ?
C46B C47B 1.404(8) . ?
C47B H47B 0.95 . ?
C47B C48B 1.371(8) . ?
C48B H48B 0.95 . ?
C48B C49B 1.420(8) . ?
C49B C50B 1.432(7) . ?
C50B C51B 1.393(8) . ?
C51B C52B 1.441(7) . ?
C51B C56B 1.449(7) . ?
C52B H52B 0.95 . ?
C52B C53B 1.348(9) . ?
C53B H53B 0.95 . ?
C53B C54B 1.392(8) . ?
C54B H54B 0.95 . ?
C54B C55B 1.366(8) . ?
C55B H55B 0.95 . ?
C55B C56B 1.420(8) . ?
O71B N57B 1.327(5) . ?
O72B C61B 1.349(7) . ?
O72B C73B 1.428(7) . ?
O74B N64B 1.303(5) . ?
O75B C68B 1.349(7) . ?
O75B C76B 1.426(7) . ?
N57B C58B 1.353(7) . ?
N57B C70B 1.382(6) . ?
N64B C63B 1.376(7) . ?
N64B C65B 1.362(7) . ?
C58B C59B 1.422(7) . ?
C58B C63B 1.428(7) . ?
C59B H59B 0.95 . ?
C59B C60B 1.350(8) . ?
C60B H60B 0.95 . ?
C60B C61B 1.441(8) . ?
C61B C62B 1.376(7) . ?
C62B H62B 0.95 . ?
C62B C63B 1.397(8) . ?
C65B C66B 1.410(7) . ?
C65B C70B 1.407(7) . ?
C66B H66B 0.95 . ?
C66B C67B 1.359(8) . ?
C67B H67B 0.95 . ?
C67B C68B 1.420(8) . ?
C68B C69B 1.359(7) . ?
C69B H69B 0.95 . ?
C69B C70B 1.414(8) . ?
C73B H73D 0.98 . ?
C73B H73E 0.98 . ?
C73B H73F 0.98 . ?
C76B H76D 0.98 . ?
C76B H76E 0.98 . ?
C76B H76F 0.98 . ?

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
Cl2D C1D Cl3D 110.3(3) . . ?
Cl2D C1D H1D 108.6 . . ?
Cl3D C1D H1D 108.6 . . ?
C4D C1D Cl2D 113.3(5) . . ?
C4D C1D Cl3D 107.5(5) . . ?
C4D C1D H1D 108.6 . . ?
Cl5D C4D H4D 108.7 . . ?
Cl6D C4D Cl5D 110.9(4) . . ?
Cl6D C4D H4D 108.7 . . ?
C1D C4D Cl5D 107.3(5) . . ?
C1D C4D Cl6D 112.5(4) . . ?
C1D C4D H4D 108.7 . . ?
Cl26 C25D H25D 107.9 . . ?
Cl27 C25D Cl26 107.7(6) . . ?
Cl27 C25D H25D 107.9 . . ?
C28D C25D Cl26 109.6(8) . . ?
C28D C25D Cl27 115.7(8) . . ?
C28D C25D H25D 107.9 . . ?
Cl29 C28D Cl30 120.4(7) . . ?
Cl29 C28D H28E 108.5 . . ?
Cl30 C28D H28E 108.5 . . ?
C25D C28D Cl29 107.2(8) . . ?
C25D C28D Cl30 103.3(8) . . ?
C25D C28D H28E 108.5 . . ?
Cl29 C31D H31D 107.1 . . ?
Cl33 C31D Cl29 115.5(6) . . ?
Cl33 C31D H31D 107.1 . . ?
C34D C31D Cl29 108.9(8) . . ?
C34D C31D Cl33 110.7(8) . . ?
C34D C31D H31D 107.1 . . ?
Cl27 C34D H34D 108.6 . . ?
Cl35 C34D Cl27 107.7(6) . . ?
Cl35 C34D H34D 108.6 . . ?
C31D C34D Cl27 112.8(8) . . ?
C31D C34D Cl35 110.5(8) . . ?
C31D C34D H34D 108.6 . . ?
Cl20 C19D Cl21 109.6(4) . . ?
Cl20 C19D H19D 108.6 . . ?
Cl21 C19D H19D 108.6 . . ?
C22D C19D Cl20 109.9(6) . . ?
C22D C19D Cl21 111.6(5) . . ?
C22D C19D H19D 108.6 . . ?
Cl23 C22D H22D 107.5 . . ?
Cl24 C22D Cl23 112.1(4) . . ?
Cl24 C22D H22D 107.5 . . ?
C19D C22D Cl23 108.8(6) . . ?
C19D C22D Cl24 113.2(5) . . ?
C19D C22D H22D 107.5 . . ?
Cl8D C7D H7D 107.5 . . ?
Cl9D C7D Cl8D 110.4(3) . . ?
Cl9D C7D H7D 107.5 . . ?
C10D C7D Cl8D 111.2(5) . . ?
C10D C7D Cl9D 112.5(4) . . ?
C10D C7D H7D 107.5 . . ?
Cl11 C10D H10E 108.6 . . ?
Cl12 C10D Cl11 111.3(4) . . ?
Cl12 C10D H10E 108.6 . . ?
C7D C10D Cl11 110.9(5) . . ?
C7D C10D Cl12 108.9(5) . . ?
C7D C10D H10E 108.6 . . ?
Cl40 C39D H39D 109.8 . . ?
Cl41 C39D Cl40 109.2(4) . . ?
Cl41 C39D H39D 109.8 . . ?
C39D C39D Cl40 107.5(5) 2_545 . ?
C39D C39D Cl41 110.7(6) 2_545 . ?
C39D C39D H39D 109.8 2_545 . ?
Cl14 C13D H13D 108.1 . . ?
Cl15 C13D Cl14 109.2(4) . . ?
Cl15 C13D H13D 108.1 . . ?
C16D C13D Cl14 109.9(5) . . ?
C16D C13D Cl15 113.2(5) . . ?
C16D C13D H13D 108.1 . . ?
Cl17 C16D Cl18 110.9(4) . . ?
Cl17 C16D H16D 108.4 . . ?
Cl18 C16D H16D 108.4 . . ?
C13D C16D Cl17 108.8(5) . . ?
C13D C16D Cl18 111.7(4) . . ?
C13D C16D H16D 108.4 . . ?
Cl37 C36D H36D 109.1 . . ?
Cl38 C36D Cl37 109.1(3) . . ?
Cl38 C36D H36D 109.1 . . ?
C36D C36D Cl37 109.3(6) 2_436 . ?
C36D C36D Cl38 111.2(5) 2_436 . ?
C36D C36D H36D 109.1 2_436 . ?
C6A N1A C2A 118.1(5) . . ?
C7A N9A H9A 119.8 . . ?
C7A N9A C10A 120.3(5) . . ?
C10A N9A H9A 119.8 . . ?
C11A N13A H13A 120.2 . . ?
C11A N13A C14A 119.7(5) . . ?
C14A N13A H13A 120.2 . . ?
C20A N15A C16A 117.5(5) . . ?
C21A N23A H23A 119.9 . . ?
C21A N23A C24A 120.2(5) . . ?
C24A N23A H23A 119.9 . . ?
C25A N27A H27A 120.2 . . ?
C25A N27A C28A 119.7(5) . . ?
C28A N27A H27A 120.2 . . ?
N1A C2A C3A 123.0(5) . . ?
N1A C2A C7A 118.3(5) . . ?
C3A C2A C7A 118.6(5) . . ?
C2A C3A H3A 121 . . ?
C4A C3A C2A 117.9(6) . . ?
C4A C3A H3A 121 . . ?
C3A C4A H4A 119.9 . . ?
C3A C4A C5A 120.2(5) . . ?
C5A C4A H4A 119.9 . . ?
C4A C5A H5A 121.2 . . ?
C4A C5A C6A 117.7(6) . . ?
C6A C5A H5A 121.2 . . ?
N1A C6A C5A 123.2(6) . . ?
N1A C6A C11A 119.2(5) . . ?
C5A C6A C11A 117.4(5) . . ?
O8A C7A N9A 123.1(5) . . ?
O8A C7A C2A 119.6(5) . . ?
N9A C7A C2A 117.3(5) . . ?
N9A C10A H10A 108.7 . . ?
N9A C10A H10B 108.7 . . ?
N9A C10A C29A 114.1(5) . . ?
H10A C10A H10B 107.6 . . ?
C29A C10A H10A 108.7 . . ?
C29A C10A H10B 108.7 . . ?
O12A C11A N13A 122.8(6) . . ?
O12A C11A C6A 121.4(5) . . ?
N13A C11A C6A 115.8(5) . . ?
N13A C14A H14A 109 . . ?
N13A C14A H14B 109 . . ?
N13A C14A C43A 113.0(5) . . ?
H14A C14A H14B 107.8 . . ?
C43A C14A H14A 109 . . ?
C43A C14A H14B 109 . . ?
N15A C16A C17A 123.0(5) . . ?
N15A C16A C21A 118.0(5) . . ?
C17A C16A C21A 119.0(5) . . ?
C16A C17A H17A 120.7 . . ?
C18A C17A C16A 118.6(6) . . ?
C18A C17A H17A 120.7 . . ?
C17A C18A H18A 120.2 . . ?
C17A C18A C19A 119.6(5) . . ?
C19A C18A H18A 120.2 . . ?
C18A C19A H19A 121 . . ?
C18A C19A C20A 118.1(5) . . ?
C20A C19A H19A 121 . . ?
N15A C20A C19A 123.2(5) . . ?
N15A C20A C25A 119.2(5) . . ?
C19A C20A C25A 117.6(5) . . ?
O22A C21A N23A 122.8(6) . . ?
O22A C21A C16A 120.8(5) . . ?
N23A C21A C16A 116.2(5) . . ?
N23A C24A H24A 108.9 . . ?
N23A C24A H24B 108.9 . . ?
N23A C24A C36A 113.2(5) . . ?
H24A C24A H24B 107.8 . . ?
C36A C24A H24A 108.9 . . ?
C36A C24A H24B 108.9 . . ?
O26A C25A N27A 124.2(5) . . ?
O26A C25A C20A 120.4(5) . . ?
N27A C25A C20A 115.4(5) . . ?
N27A C28A H28A 108.4 . . ?
N27A C28A H28B 108.4 . . ?
N27A C28A C50A 115.5(5) . . ?
H28A C28A H28B 107.5 . . ?
C50A C28A H28A 108.4 . . ?
C50A C28A H28B 108.4 . . ?
C30A C29A C10A 120.6(5) . . ?
C30A C29A C42A 120.4(5) . . ?
C42A C29A C10A 118.9(5) . . ?
C29A C30A C31A 123.3(5) . . ?
C29A C30A C35A 118.8(5) . . ?
C31A C30A C35A 117.8(5) . . ?
C30A C31A H31A 118.8 . . ?
C32A C31A C30A 122.4(5) . . ?
C32A C31A H31A 118.8 . . ?
C31A C32A H32A 120.2 . . ?
C31A C32A C33A 119.5(6) . . ?
C33A C32A H32A 120.2 . . ?
C32A C33A H33A 119.8 . . ?
C34A C33A C32A 120.4(6) . . ?
C34A C33A H33A 119.8 . . ?
C33A C34A H34A 118.6 . . ?
C33A C34A C35A 122.8(5) . . ?
C35A C34A H34A 118.6 . . ?
C34A C35A C30A 117.1(5) . . ?
C36A C35A C30A 121.0(5) . . ?
C36A C35A C34A 121.9(5) . . ?
C35A C36A C24A 121.2(5) . . ?
C35A C36A C37A 119.9(5) . . ?
C37A C36A C24A 118.8(5) . . ?
C36A C37A C42A 119.4(5) . . ?
C38A C37A C36A 122.7(5) . . ?
C38A C37A C42A 117.9(5) . . ?
C37A C38A H38A 118.5 . . ?
C39A C38A C37A 123.0(5) . . ?
C39A C38A H38A 118.5 . . ?
C38A C39A H39A 120.4 . . ?
C38A C39A C40A 119.2(6) . . ?
C40A C39A H39A 120.4 . . ?
C39A C40A H40A 119.9 . . ?
C41A C40A C39A 120.1(6) . . ?
C41A C40A H40A 119.9 . . ?
C40A C41A H41A 118.9 . . ?
C40A C41A C42A 122.2(5) . . ?
C42A C41A H41A 118.9 . . ?
C29A C42A C37A 120.3(5) . . ?
C29A C42A C41A 122.1(5) . . ?
C41A C42A C37A 117.6(5) . . ?
C44A C43A C14A 120.7(5) . . ?
C56A C43A C14A 119.0(5) . . ?
C56A C43A C44A 120.1(5) . . ?
C43A C44A C45A 122.7(5) . . ?
C43A C44A C49A 119.5(5) . . ?
C45A C44A C49A 117.8(5) . . ?
C44A C45A H45A 118.8 . . ?
C46A C45A C44A 122.5(5) . . ?
C46A C45A H45A 118.8 . . ?
C45A C46A H46A 120.3 . . ?
C45A C46A C47A 119.5(6) . . ?
C47A C46A H46A 120.3 . . ?
C46A C47A H47A 119.9 . . ?
C48A C47A C46A 120.3(5) . . ?
C48A C47A H47A 119.9 . . ?
C47A C48A H48A 118.8 . . ?
C47A C48A C49A 122.4(5) . . ?
C49A C48A H48A 118.8 . . ?
C48A C49A C44A 117.6(5) . . ?
C50A C49A C44A 119.9(5) . . ?
C50A C49A C48A 122.5(5) . . ?
C49A C50A C28A 120.5(5) . . ?
C49A C50A C51A 120.5(5) . . ?
C51A C50A C28A 118.8(5) . . ?
C50A C51A C52A 121.7(5) . . ?
C50A C51A C56A 119.3(5) . . ?
C52A C51A C56A 119.0(5) . . ?
C51A C52A H52A 119.4 . . ?
C53A C52A C51A 121.2(5) . . ?
C53A C52A H52A 119.4 . . ?
C52A C53A H53A 119.8 . . ?
C52A C53A C54A 120.5(6) . . ?
C54A C53A H53A 119.8 . . ?
C53A C54A H54A 120.1 . . ?
C55A C54A C53A 119.9(6) . . ?
C55A C54A H54A 120.1 . . ?
C54A C55A H55A 119.1 . . ?
C54A C55A C56A 121.8(5) . . ?
C56A C55A H55A 119.1 . . ?
C43A C56A C51A 120.5(5) . . ?
C43A C56A C55A 121.7(5) . . ?
C55A C56A C51A 117.7(5) . . ?
C43D O42D H42D 111(3) . . ?
C44D O45D H45D 109.5 . . ?
O42D C43D H43D 106(3) . . ?
O42D C43D H43E 106(3) . . ?
O42D C43D C44D 118.5(11) . . ?
H43D C43D H43E 136(5) . . ?
H43A C43D H43B 111(3) . . ?
H43A C43D H43C 107(2) . . ?
H43B C43D H43C 111(3) . . ?
C44D C43D H43D 96(2) . . ?
C44D C43D H43E 96(2) . . ?
C44D C43D H43A 109(2) . . ?
C44D C43D H43B 110(2) . . ?
C44D C43D H43C 109(2) . . ?
H44A C44D H44B 114.2(16) . . ?
O45D C44D H44A 114(2) . . ?
O45D C44D H44B 113.3(19) . . ?
O45D C44D C43D 112.5(5) . . ?
C43D C44D H44A 101.3(19) . . ?
C43D C44D H44B 100.6(19) . . ?
C43D C44D H44C 114(8) . . ?
C43D C44D H44D 109(2) . . ?
C43D C44D H44E 105(8) . . ?
H44C C44D H44D 116(10) . . ?
H44C C44D H44E 109(5) . . ?
H44D C44D H44E 103(10) . . ?
C60A O72A C73A 116.5(5) . . ?
C67A O75A C76A 117.0(5) . . ?
O71A N57A C58A 119.2(4) . . ?
O71A N57A C70A 120.3(4) . . ?
C70A N57A C58A 120.5(4) . . ?
O74A N64A C63A 119.7(4) . . ?
O74A N64A C65A 118.8(4) . . ?
C63A N64A C65A 121.5(4) . . ?
N57A C58A C59A 120.0(5) . . ?
N57A C58A C63A 118.7(5) . . ?
C59A C58A C63A 121.3(5) . . ?
C58A C59A H59A 120.8 . . ?
C60A C59A C58A 118.5(5) . . ?
C60A C59A H59A 120.8 . . ?
O72A C60A C59A 124.7(5) . . ?
O72A C60A C61A 114.5(5) . . ?
C59A C60A C61A 120.8(6) . . ?
C60A C61A H61A 119.6 . . ?
C62A C61A C60A 120.7(6) . . ?
C62A C61A H61A 119.6 . . ?
C61A C62A H62A 120.1 . . ?
C61A C62A C63A 119.8(5) . . ?
C63A C62A H62A 120.1 . . ?
N64A C63A C58A 120.3(5) . . ?
N64A C63A C62A 120.9(5) . . ?
C62A C63A C58A 118.8(5) . . ?
N64A C65A C66A 121.0(5) . . ?
N64A C65A C70A 117.7(5) . . ?
C66A C65A C70A 121.3(5) . . ?
C65A C66A H66A 120.3 . . ?
C67A C66A C65A 119.4(5) . . ?
C67A C66A H66A 120.3 . . ?
O75A C67A C66A 126.4(5) . . ?
O75A C67A C68A 113.1(5) . . ?
C66A C67A C68A 120.5(5) . . ?
C67A C68A H68A 119.9 . . ?
C69A C68A C67A 120.2(5) . . ?
C69A C68A H68A 119.9 . . ?
C68A C69A H69A 119.6 . . ?
C68A C69A C70A 120.8(5) . . ?
C70A C69A H69A 119.6 . . ?
N57A C70A C65A 121.3(5) . . ?
N57A C70A C69A 120.9(5) . . ?
C65A C70A C69A 117.8(5) . . ?
O72A C73A H73A 109.5 . . ?
O72A C73A H73B 109.5 . . ?
O72A C73A H73C 109.5 . . ?
H73A C73A H73B 109.5 . . ?
H73A C73A H73C 109.5 . . ?
H73B C73A H73C 109.5 . . ?
O75A C76A H76A 109.5 . . ?
O75A C76A H76B 109.5 . . ?
O75A C76A H76C 109.5 . . ?
H76A C76A H76B 109.5 . . ?
H76A C76A H76C 109.5 . . ?
H76B C76A H76C 109.5 . . ?
C6B N1B C2B 117.6(5) . . ?
C7B N9B H9B 120.9 . . ?
C7B N9B C10B 118.3(5) . . ?
C10B N9B H9B 120.9 . . ?
C11B N13B H13B 120.7 . . ?
C11B N13B C14B 118.5(5) . . ?
C14B N13B H13B 120.7 . . ?
C20B N15B C16B 116.0(5) . . ?
C21B N23B H23B 119.2 . . ?
C21B N23B C24B 121.5(5) . . ?
C24B N23B H23B 119.2 . . ?
C25B N27B H27B 119.3 . . ?
C25B N27B C28B 121.5(5) . . ?
C28B N27B H27B 119.3 . . ?
N1B C2B C3B 123.2(5) . . ?
N1B C2B C7B 118.6(5) . . ?
C3B C2B C7B 118.2(5) . . ?
C2B C3B H3B 121.3 . . ?
C4B C3B C2B 117.5(6) . . ?
C4B C3B H3B 121.3 . . ?
C3B C4B H4B 119.8 . . ?
C5B C4B C3B 120.4(5) . . ?
C5B C4B H4B 119.8 . . ?
C4B C5B H5B 120.9 . . ?
C4B C5B C6B 118.2(6) . . ?
C6B C5B H5B 120.9 . . ?
N1B C6B C5B 123.0(5) . . ?
N1B C6B C11B 118.0(5) . . ?
C5B C6B C11B 118.9(5) . . ?
O8B C7B N9B 121.7(5) . . ?
O8B C7B C2B 120.8(5) . . ?
N9B C7B C2B 117.5(5) . . ?
N9B C10B H10C 108.6 . . ?
N9B C10B H10D 108.6 . . ?
N9B C10B C29B 114.5(5) . . ?
H10C C10B H10D 107.6 . . ?
C29B C10B H10C 108.6 . . ?
C29B C10B H10D 108.6 . . ?
O12B C11B N13B 122.5(5) . . ?
O12B C11B C6B 121.2(5) . . ?
N13B C11B C6B 116.4(5) . . ?
N13B C14B H14C 108.6 . . ?
N13B C14B H14D 108.6 . . ?
N13B C14B C43B 114.7(5) . . ?
H14C C14B H14D 107.6 . . ?
C43B C14B H14C 108.6 . . ?
C43B C14B H14D 108.6 . . ?
N15B C16B C17B 124.5(5) . . ?
N15B C16B C21B 116.6(5) . . ?
C17B C16B C21B 118.8(5) . . ?
C16B C17B H17B 120.9 . . ?
C16B C17B C18B 118.2(6) . . ?
C18B C17B H17B 120.9 . . ?
C17B C18B H18B 120.3 . . ?
C17B C18B C19B 119.5(5) . . ?
C19B C18B H18B 120.3 . . ?
C18B C19B H19B 120.7 . . ?
C18B C19B C20B 118.6(6) . . ?
C20B C19B H19B 120.7 . . ?
N15B C20B C19B 123.3(6) . . ?
N15B C20B C25B 117.7(5) . . ?
C19B C20B C25B 119.1(5) . . ?
O22B C21B N23B 124.5(5) . . ?
O22B C21B C16B 118.6(5) . . ?
N23B C21B C16B 116.9(5) . . ?
N23B C24B H24C 108.8 . . ?
N23B C24B H24D 108.8 . . ?
N23B C24B C36B 114.0(4) . . ?
H24C C24B H24D 107.6 . . ?
C36B C24B H24C 108.8 . . ?
C36B C24B H24D 108.8 . . ?
O26B C25B N27B 123.7(6) . . ?
O26B C25B C20B 119.4(5) . . ?
N27B C25B C20B 116.9(5) . . ?
N27B C28B H28C 108.7 . . ?
N27B C28B H28D 108.7 . . ?
N27B C28B C50B 114.1(5) . . ?
H28C C28B H28D 107.6 . . ?
C50B C28B H28C 108.7 . . ?
C50B C28B H28D 108.7 . . ?
C30B C29B C10B 120.5(5) . . ?
C30B C29B C42B 120.3(5) . . ?
C42B C29B C10B 118.9(5) . . ?
C29B C30B C31B 122.7(5) . . ?
C29B C30B C35B 120.3(5) . . ?
C31B C30B C35B 117.0(5) . . ?
C30B C31B H31B 118.7 . . ?
C32B C31B C30B 122.7(5) . . ?
C32B C31B H31B 118.7 . . ?
C31B C32B H32B 120.2 . . ?
C31B C32B C33B 119.6(5) . . ?
C33B C32B H32B 120.2 . . ?
C32B C33B H33B 119.9 . . ?
C34B C33B C32B 120.2(6) . . ?
C34B C33B H33B 119.9 . . ?
C33B C34B H34B 119.1 . . ?
C33B C34B C35B 121.9(5) . . ?
C35B C34B H34B 119.1 . . ?
C34B C35B C30B 118.3(5) . . ?
C34B C35B C36B 122.6(5) . . ?
C36B C35B C30B 119.1(5) . . ?
C35B C36B C24B 117.7(5) . . ?
C37B C36B C24B 122.3(5) . . ?
C37B C36B C35B 120.0(5) . . ?
C36B C37B C38B 123.5(5) . . ?
C36B C37B C42B 120.9(5) . . ?
C38B C37B C42B 115.6(5) . . ?
C37B C38B H38B 118.2 . . ?
C39B C38B C37B 123.6(5) . . ?
C39B C38B H38B 118.2 . . ?
C38B C39B H39B 120.2 . . ?
C38B C39B C40B 119.5(5) . . ?
C40B C39B H39B 120.2 . . ?
C39B C40B H40B 120 . . ?
C41B C40B C39B 120.0(6) . . ?
C41B C40B H40B 120 . . ?
C40B C41B H41B 118.9 . . ?
C40B C41B C42B 122.2(5) . . ?
C42B C41B H41B 118.9 . . ?
C29B C42B C37B 118.9(5) . . ?
C29B C42B C41B 122.3(5) . . ?
C41B C42B C37B 118.9(5) . . ?
C44B C43B C14B 120.2(5) . . ?
C44B C43B C56B 120.3(5) . . ?
C56B C43B C14B 119.4(5) . . ?
C43B C44B C45B 122.4(5) . . ?
C43B C44B C49B 120.9(5) . . ?
C49B C44B C45B 116.7(5) . . ?
C44B C45B H45B 119 . . ?
C46B C45B C44B 122.1(5) . . ?
C46B C45B H45B 119 . . ?
C45B C46B H46B 119.5 . . ?
C45B C46B C47B 121.0(5) . . ?
C47B C46B H46B 119.5 . . ?
C46B C47B H47B 120.3 . . ?
C48B C47B C46B 119.5(6) . . ?
C48B C47B H47B 120.3 . . ?
C47B C48B H48B 119.1 . . ?
C47B C48B C49B 121.8(5) . . ?
C49B C48B H48B 119.1 . . ?
C44B C49B C50B 118.8(5) . . ?
C48B C49B C44B 118.9(5) . . ?
C48B C49B C50B 122.2(5) . . ?
C49B C50B C28B 117.6(5) . . ?
C51B C50B C28B 122.0(5) . . ?
C51B C50B C49B 120.3(5) . . ?
C50B C51B C52B 123.1(5) . . ?
C50B C51B C56B 120.3(5) . . ?
C52B C51B C56B 116.6(5) . . ?
C51B C52B H52B 119.3 . . ?
C53B C52B C51B 121.5(5) . . ?
C53B C52B H52B 119.3 . . ?
C52B C53B H53B 119 . . ?
C52B C53B C54B 122.0(5) . . ?
C54B C53B H53B 119 . . ?
C53B C54B H54B 120.3 . . ?
C55B C54B C53B 119.5(6) . . ?
C55B C54B H54B 120.3 . . ?
C54B C55B H55B 119.1 . . ?
C54B C55B C56B 121.7(5) . . ?
C56B C55B H55B 119.1 . . ?
C43B C56B C51B 119.0(5) . . ?
C43B C56B C55B 122.2(5) . . ?
C55B C56B C51B 118.8(5) . . ?
C61B O72B C73B 116.9(4) . . ?
C68B O75B C76B 115.9(4) . . ?
O71B N57B C58B 119.5(4) . . ?
O71B N57B C70B 118.8(5) . . ?
C58B N57B C70B 121.7(4) . . ?
O74B N64B C63B 119.3(5) . . ?
O74B N64B C65B 118.6(4) . . ?
C65B N64B C63B 122.0(4) . . ?
N57B C58B C59B 121.6(5) . . ?
N57B C58B C63B 120.1(5) . . ?
C59B C58B C63B 118.3(5) . . ?
C58B C59B H59B 119.9 . . ?
C60B C59B C58B 120.2(5) . . ?
C60B C59B H59B 119.9 . . ?
C59B C60B H60B 119.4 . . ?
C59B C60B C61B 121.3(5) . . ?
C61B C60B H60B 119.4 . . ?
O72B C61B C60B 113.6(5) . . ?
O72B C61B C62B 126.8(5) . . ?
C62B C61B C60B 119.6(5) . . ?
C61B C62B H62B 120.2 . . ?
C61B C62B C63B 119.6(5) . . ?
C63B C62B H62B 120.2 . . ?
N64B C63B C58B 117.6(5) . . ?
N64B C63B C62B 121.4(5) . . ?
C62B C63B C58B 121.0(5) . . ?
N64B C65B C66B 121.1(5) . . ?
N64B C65B C70B 120.1(5) . . ?
C70B C65B C66B 118.8(5) . . ?
C65B C66B H66B 120.1 . . ?
C67B C66B C65B 119.9(5) . . ?
C67B C66B H66B 120.1 . . ?
C66B C67B H67B 119.6 . . ?
C66B C67B C68B 120.8(5) . . ?
C68B C67B H67B 119.6 . . ?
O75B C68B C67B 114.4(5) . . ?
O75B C68B C69B 124.8(5) . . ?
C69B C68B C67B 120.8(6) . . ?
C68B C69B H69B 120.6 . . ?
C68B C69B C70B 118.7(5) . . ?
C70B C69B H69B 120.6 . . ?
N57B C70B C65B 118.3(5) . . ?
N57B C70B C69B 120.9(5) . . ?
C65B C70B C69B 120.8(5) . . ?
O72B C73B H73D 109.5 . . ?
O72B C73B H73E 109.5 . . ?
O72B C73B H73F 109.5 . . ?
H73D C73B H73E 109.5 . . ?
H73D C73B H73F 109.5 . . ?
H73E C73B H73F 109.5 . . ?
O75B C76B H76D 109.5 . . ?
O75B C76B H76E 109.5 . . ?
O75B C76B H76F 109.5 . . ?
H76D C76B H76E 109.5 . . ?
H76D C76B H76F 109.5 . . ?
H76E C76B H76F 109.5 . . ?

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
Cl2D C1D C4D Cl5D 65.1(5) . . . . ?
Cl2D C1D C4D Cl6D -57.1(6) . . . . ?
Cl3D C1D C4D Cl5D -172.8(3) . . . . ?
Cl3D C1D C4D Cl6D 65.0(5) . . . . ?
Cl26 C25D C28D Cl29 63.8(9) . . . . ?
Cl26 C25D C28D Cl30 -168.1(6) . . . . ?
Cl27 C25D C28D Cl29 -58.2(11) . . . . ?
Cl27 C25D C28D Cl30 69.9(10) . . . . ?
Cl29 C31D C34D Cl27 62.4(10) . . . . ?
Cl29 C31D C34D Cl35 -58.3(9) . . . . ?
Cl33 C31D C34D Cl27 -65.7(10) . . . . ?
Cl33 C31D C34D Cl35 173.7(6) . . . . ?
Cl20 C19D C22D Cl23 173.2(4) . . . . ?
Cl20 C19D C22D Cl24 -61.5(7) . . . . ?
Cl21 C19D C22D Cl23 -65.0(6) . . . . ?
Cl21 C19D C22D Cl24 60.4(7) . . . . ?
Cl8D C7D C10D Cl11 62.9(5) . . . . ?
Cl8D C7D C10D Cl12 -174.4(3) . . . . ?
Cl9D C7D C10D Cl11 -61.5(5) . . . . ?
Cl9D C7D C10D Cl12 61.2(5) . . . . ?
Cl14 C13D C16D Cl17 173.5(3) . . . . ?
Cl14 C13D C16D Cl18 -63.6(6) . . . . ?
Cl15 C13D C16D Cl17 -64.0(5) . . . . ?
Cl15 C13D C16D Cl18 58.8(6) . . . . ?
N1A C2A C3A C4A -0.9(8) . . . . ?
N1A C2A C7A O8A -170.3(5) . . . . ?
N1A C2A C7A N9A 8.9(7) . . . . ?
N1A C6A C11A O12A 172.1(5) . . . . ?
N1A C6A C11A N13A -5.5(7) . . . . ?
N9A C10A C29A C30A 109.7(6) . . . . ?
N9A C10A C29A C42A -72.5(7) . . . . ?
N13A C14A C43A C44A -109.0(6) . . . . ?
N13A C14A C43A C56A 75.0(7) . . . . ?
N15A C16A C17A C18A 0.5(9) . . . . ?
N15A C16A C21A O22A 172.0(5) . . . . ?
N15A C16A C21A N23A -4.0(8) . . . . ?
N15A C20A C25A O26A -159.7(5) . . . . ?
N15A C20A C25A N27A 21.3(8) . . . . ?
N23A C24A C36A C35A -97.7(7) . . . . ?
N23A C24A C36A C37A 86.0(7) . . . . ?
N27A C28A C50A C49A 108.8(7) . . . . ?
N27A C28A C50A C51A -76.4(7) . . . . ?
C2A N1A C6A C5A -0.5(7) . . . . ?
C2A N1A C6A C11A -174.8(5) . . . . ?
C2A C3A C4A C5A 1.3(8) . . . . ?
C3A C2A C7A O8A 5.7(8) . . . . ?
C3A C2A C7A N9A -175.1(5) . . . . ?
C3A C4A C5A C6A -1.3(8) . . . . ?
C4A C5A C6A N1A 0.9(8) . . . . ?
C4A C5A C6A C11A 175.3(5) . . . . ?
C5A C6A C11A O12A -2.6(7) . . . . ?
C5A C6A C11A N13A 179.9(5) . . . . ?
C6A N1A C2A C3A 0.5(8) . . . . ?
C6A N1A C2A C7A 176.3(4) . . . . ?
C7A N9A C10A C29A 128.2(5) . . . . ?
C7A C2A C3A C4A -176.7(5) . . . . ?
C10A N9A C7A O8A -3.3(8) . . . . ?
C10A N9A C7A C2A 177.6(4) . . . . ?
C10A C29A C30A C31A -4.9(9) . . . . ?
C10A C29A C30A C35A 172.9(5) . . . . ?
C10A C29A C42A C37A -174.5(5) . . . . ?
C10A C29A C42A C41A 2.9(8) . . . . ?
C11A N13A C14A C43A -137.2(5) . . . . ?
C14A N13A C11A O12A -2.6(8) . . . . ?
C14A N13A C11A C6A 174.9(4) . . . . ?
C14A C43A C44A C45A 3.7(9) . . . . ?
C14A C43A C44A C49A -175.4(5) . . . . ?
C14A C43A C56A C51A 174.1(5) . . . . ?
C14A C43A C56A C55A -5.1(8) . . . . ?
C16A N15A C20A C19A -1.0(8) . . . . ?
C16A N15A C20A C25A 177.2(5) . . . . ?
C16A C17A C18A C19A -1.5(9) . . . . ?
C17A C16A C21A O22A -6.2(9) . . . . ?
C17A C16A C21A N23A 177.8(5) . . . . ?
C17A C18A C19A C20A 1.3(9) . . . . ?
C18A C19A C20A N15A 0.0(9) . . . . ?
C18A C19A C20A C25A -178.3(5) . . . . ?
C19A C20A C25A O26A 18.6(8) . . . . ?
C19A C20A C25A N27A -160.4(5) . . . . ?
C20A N15A C16A C17A 0.7(8) . . . . ?
C20A N15A C16A C21A -177.4(5) . . . . ?
C21A N23A C24A C36A -156.7(6) . . . . ?
C21A C16A C17A C18A 178.6(5) . . . . ?
C24A N23A C21A O22A -1.8(9) . . . . ?
C24A N23A C21A C16A 174.1(5) . . . . ?
C24A C36A C37A C38A -5.5(9) . . . . ?
C24A C36A C37A C42A 171.6(5) . . . . ?
C25A N27A C28A C50A 135.8(5) . . . . ?
C28A N27A C25A O26A -6.5(9) . . . . ?
C28A N27A C25A C20A 172.5(5) . . . . ?
C28A C50A C51A C52A 7.0(9) . . . . ?
C28A C50A C51A C56A -172.2(5) . . . . ?
C29A C30A C31A C32A 178.4(6) . . . . ?
C29A C30A C35A C34A -178.6(6) . . . . ?
C29A C30A C35A C36A 1.7(8) . . . . ?
C30A C29A C42A C37A 3.3(9) . . . . ?
C30A C29A C42A C41A -179.3(6) . . . . ?
C30A C31A C32A C33A -0.6(9) . . . . ?
C30A C35A C36A C24A -173.2(5) . . . . ?
C30A C35A C36A C37A 3.1(9) . . . . ?
C31A C30A C35A C34A -0.7(8) . . . . ?
C31A C30A C35A C36A 179.6(6) . . . . ?
C31A C32A C33A C34A 0.7(10) . . . . ?
C32A C33A C34A C35A -0.9(10) . . . . ?
C33A C34A C35A C30A 0.9(9) . . . . ?
C33A C34A C35A C36A -179.4(6) . . . . ?
C34A C35A C36A C24A 7.2(9) . . . . ?
C34A C35A C36A C37A -176.5(6) . . . . ?
C35A C30A C31A C32A 0.6(9) . . . . ?
C35A C36A C37A C38A 178.1(6) . . . . ?
C35A C36A C37A C42A -4.8(9) . . . . ?
C36A C37A C38A C39A 177.4(6) . . . . ?
C36A C37A C42A C29A 1.6(9) . . . . ?
C36A C37A C42A C41A -175.9(6) . . . . ?
C37A C38A C39A C40A -1.0(10) . . . . ?
C38A C37A C42A C29A 178.9(6) . . . . ?
C38A C37A C42A C41A 1.3(8) . . . . ?
C38A C39A C40A C41A 0.0(9) . . . . ?
C39A C40A C41A C42A 1.6(9) . . . . ?
C40A C41A C42A C29A -179.8(6) . . . . ?
C40A C41A C42A C37A -2.2(9) . . . . ?
C42A C29A C30A C31A 177.3(5) . . . . ?
C42A C29A C30A C35A -4.9(8) . . . . ?
C42A C37A C38A C39A 0.3(9) . . . . ?
C43A C44A C45A C46A -178.9(6) . . . . ?
C43A C44A C49A C48A -179.0(6) . . . . ?
C43A C44A C49A C50A 2.3(8) . . . . ?
C44A C43A C56A C51A -1.9(9) . . . . ?
C44A C43A C56A C55A 178.8(6) . . . . ?
C44A C45A C46A C47A -1.2(9) . . . . ?
C44A C49A C50A C28A 170.8(5) . . . . ?
C44A C49A C50A C51A -3.9(9) . . . . ?
C45A C44A C49A C48A 1.8(8) . . . . ?
C45A C44A C49A C50A -176.8(6) . . . . ?
C45A C46A C47A C48A 0.1(9) . . . . ?
C46A C47A C48A C49A 2.1(10) . . . . ?
C47A C48A C49A C44A -3.0(9) . . . . ?
C47A C48A C49A C50A 175.6(6) . . . . ?
C48A C49A C50A C28A -7.8(9) . . . . ?
C48A C49A C50A C51A 177.5(6) . . . . ?
C49A C44A C45A C46A 0.2(9) . . . . ?
C49A C50A C51A C52A -178.2(6) . . . . ?
C49A C50A C51A C56A 2.6(9) . . . . ?
C50A C51A C52A C53A -179.3(6) . . . . ?
C50A C51A C56A C43A 0.3(8) . . . . ?
C50A C51A C56A C55A 179.6(6) . . . . ?
C51A C52A C53A C54A -0.3(10) . . . . ?
C52A C51A C56A C43A -178.9(6) . . . . ?
C52A C51A C56A C55A 0.4(8) . . . . ?
C52A C53A C54A C55A 0.6(10) . . . . ?
C53A C54A C55A C56A -0.3(10) . . . . ?
C54A C55A C56A C43A 179.1(6) . . . . ?
C54A C55A C56A C51A -0.2(9) . . . . ?
C56A C43A C44A C45A 179.7(5) . . . . ?
C56A C43A C44A C49A 0.6(8) . . . . ?
C56A C51A C52A C53A -0.1(9) . . . . ?
O71A N57A C58A C59A -2.3(8) . . . . ?
O71A N57A C58A C63A 177.4(5) . . . . ?
O71A N57A C70A C65A -178.3(5) . . . . ?
O71A N57A C70A C69A 1.6(8) . . . . ?
O72A C60A C61A C62A -177.8(6) . . . . ?
O74A N64A C63A C58A 179.8(5) . . . . ?
O74A N64A C63A C62A -0.2(8) . . . . ?
O74A N64A C65A C66A -0.9(8) . . . . ?
O74A N64A C65A C70A 179.4(5) . . . . ?
O75A C67A C68A C69A 179.6(5) . . . . ?
N57A C58A C59A C60A 179.7(6) . . . . ?
N57A C58A C63A N64A 1.8(8) . . . . ?
N57A C58A C63A C62A -178.3(6) . . . . ?
N64A C65A C66A C67A 179.8(5) . . . . ?
N64A C65A C70A N57A 0.0(8) . . . . ?
N64A C65A C70A C69A -179.9(5) . . . . ?
C58A N57A C70A C65A 1.8(8) . . . . ?
C58A N57A C70A C69A -178.4(5) . . . . ?
C58A C59A C60A O72A 178.4(6) . . . . ?
C58A C59A C60A C61A -1.9(9) . . . . ?
C59A C58A C63A N64A -178.5(6) . . . . ?
C59A C58A C63A C62A 1.4(9) . . . . ?
C59A C60A C61A C62A 2.4(10) . . . . ?
C60A C61A C62A C63A -0.9(10) . . . . ?
C61A C62A C63A N64A 179.0(6) . . . . ?
C61A C62A C63A C58A -1.0(9) . . . . ?
C63A N64A C65A C66A 178.9(5) . . . . ?
C63A N64A C65A C70A -0.8(8) . . . . ?
C63A C58A C59A C60A 0.0(9) . . . . ?
C65A N64A C63A C58A 0.0(8) . . . . ?
C65A N64A C63A C62A -180.0(5) . . . . ?
C65A C66A C67A O75A -179.3(5) . . . . ?
C65A C66A C67A C68A 0.4(9) . . . . ?
C66A C65A C70A N57A -179.7(5) . . . . ?
C66A C65A C70A C69A 0.4(8) . . . . ?
C66A C67A C68A C69A -0.2(9) . . . . ?
C67A C68A C69A C70A 0.1(9) . . . . ?
C68A C69A C70A N57A 180.0(5) . . . . ?
C68A C69A C70A C65A -0.2(8) . . . . ?
C70A N57A C58A C59A 177.6(5) . . . . ?
C70A N57A C58A C63A -2.6(8) . . . . ?
C70A C65A C66A C67A -0.5(9) . . . . ?
C73A O72A C60A C59A -4.5(10) . . . . ?
C73A O72A C60A C61A 175.7(6) . . . . ?
C76A O75A C67A C66A 0.2(9) . . . . ?
C76A O75A C67A C68A -179.5(5) . . . . ?
N1B C2B C3B C4B -1.8(8) . . . . ?
N1B C2B C7B O8B 157.8(5) . . . . ?
N1B C2B C7B N9B -22.2(7) . . . . ?
N1B C6B C11B O12B -170.6(5) . . . . ?
N1B C6B C11B N13B 7.5(7) . . . . ?
N9B C10B C29B C30B 99.7(6) . . . . ?
N9B C10B C29B C42B -85.8(6) . . . . ?
N13B C14B C43B C44B -86.3(7) . . . . ?
N13B C14B C43B C56B 96.7(6) . . . . ?
N15B C16B C17B C18B -0.7(8) . . . . ?
N15B C16B C21B O22B -177.3(4) . . . . ?
N15B C16B C21B N23B 0.6(6) . . . . ?
N15B C20B C25B O26B 173.2(4) . . . . ?
N15B C20B C25B N27B -5.8(6) . . . . ?
N23B C24B C36B C35B -68.4(7) . . . . ?
N23B C24B C36B C37B 114.1(6) . . . . ?
N27B C28B C50B C49B 71.8(7) . . . . ?
N27B C28B C50B C51B -111.5(6) . . . . ?
C2B N1B C6B C5B -1.7(8) . . . . ?
C2B N1B C6B C11B 179.0(5) . . . . ?
C2B C3B C4B C5B -1.2(8) . . . . ?
C3B C2B C7B O8B -20.1(8) . . . . ?
C3B C2B C7B N9B 159.8(5) . . . . ?
C3B C4B C5B C6B 2.6(8) . . . . ?
C4B C5B C6B N1B -1.2(9) . . . . ?
C4B C5B C6B C11B 178.1(5) . . . . ?
C5B C6B C11B O12B 10.0(8) . . . . ?
C5B C6B C11B N13B -171.8(5) . . . . ?
C6B N1B C2B C3B 3.2(8) . . . . ?
C6B N1B C2B C7B -174.7(5) . . . . ?
C7B N9B C10B C29B -164.8(5) . . . . ?
C7B C2B C3B C4B 176.1(5) . . . . ?
C10B N9B C7B O8B 3.6(7) . . . . ?
C10B N9B C7B C2B -176.3(5) . . . . ?
C10B C29B C30B C31B -9.6(9) . . . . ?
C10B C29B C30B C35B 169.6(5) . . . . ?
C10B C29B C42B C37B -175.7(5) . . . . ?
C10B C29B C42B C41B 4.6(8) . . . . ?
C11B N13B C14B C43B 169.5(5) . . . . ?
C14B N13B C11B O12B 0.3(8) . . . . ?
C14B N13B C11B C6B -177.8(5) . . . . ?
C14B C43B C44B C45B 7.8(9) . . . . ?
C14B C43B C44B C49B -170.9(5) . . . . ?
C14B C43B C56B C51B 173.1(5) . . . . ?
C14B C43B C56B C55B -7.0(8) . . . . ?
C16B N15B C20B C19B 0.6(7) . . . . ?
C16B N15B C20B C25B -177.6(4) . . . . ?
C16B C17B C18B C19B 1.5(8) . . . . ?
C17B C16B C21B O22B -0.2(7) . . . . ?
C17B C16B C21B N23B 177.7(4) . . . . ?
C17B C18B C19B C20B -1.3(7) . . . . ?
C18B C19B C20B N15B 0.2(7) . . . . ?
C18B C19B C20B C25B 178.4(4) . . . . ?
C19B C20B C25B O26B -5.1(7) . . . . ?
C19B C20B C25B N27B 175.9(4) . . . . ?
C20B N15B C16B C17B -0.4(7) . . . . ?
C20B N15B C16B C21B 176.5(4) . . . . ?
C21B N23B C24B C36B 129.7(5) . . . . ?
C21B C16B C17B C18B -177.5(4) . . . . ?
C24B N23B C21B O22B 3.0(7) . . . . ?
C24B N23B C21B C16B -174.7(4) . . . . ?
C24B C36B C37B C38B -6.5(9) . . . . ?
C24B C36B C37B C42B 172.6(5) . . . . ?
C25B N27B C28B C50B -130.9(5) . . . . ?
C28B N27B C25B O26B 2.3(8) . . . . ?
C28B N27B C25B C20B -178.8(4) . . . . ?
C28B C50B C51B C52B 6.1(9) . . . . ?
C28B C50B C51B C56B -174.0(5) . . . . ?
C29B C30B C31B C32B 176.8(6) . . . . ?
C29B C30B C35B C34B -173.8(6) . . . . ?
C29B C30B C35B C36B 6.1(8) . . . . ?
C30B C29B C42B C37B -1.2(8) . . . . ?
C30B C29B C42B C41B 179.1(6) . . . . ?
C30B C31B C32B C33B -1.8(9) . . . . ?
C30B C35B C36B C24B -178.8(5) . . . . ?
C30B C35B C36B C37B -1.3(8) . . . . ?
C31B C30B C35B C34B 5.5(8) . . . . ?
C31B C30B C35B C36B -174.6(5) . . . . ?
C31B C32B C33B C34B 3.1(9) . . . . ?
C32B C33B C34B C35B 0.1(9) . . . . ?
C33B C34B C35B C30B -4.5(9) . . . . ?
C33B C34B C35B C36B 175.6(6) . . . . ?
C34B C35B C36B C24B 1.1(8) . . . . ?
C34B C35B C36B C37B 178.6(6) . . . . ?
C35B C30B C31B C32B -2.5(9) . . . . ?
C35B C36B C37B C38B 176.0(5) . . . . ?
C35B C36B C37B C42B -4.8(8) . . . . ?
C36B C37B C38B C39B 174.8(6) . . . . ?
C36B C37B C42B C29B 6.1(8) . . . . ?
C36B C37B C42B C41B -174.1(6) . . . . ?
C37B C38B C39B C40B 0.3(9) . . . . ?
C38B C37B C42B C29B -174.6(5) . . . . ?
C38B C37B C42B C41B 5.1(8) . . . . ?
C38B C39B C40B C41B 3.2(9) . . . . ?
C39B C40B C41B C42B -2.3(9) . . . . ?
C40B C41B C42B C29B 177.7(6) . . . . ?
C40B C41B C42B C37B -2.0(9) . . . . ?
C42B C29B C30B C31B 175.9(5) . . . . ?
C42B C29B C30B C35B -4.8(8) . . . . ?
C42B C37B C38B C39B -4.4(8) . . . . ?
C43B C44B C45B C46B -178.8(6) . . . . ?
C43B C44B C49B C48B 176.9(6) . . . . ?
C43B C44B C49B C50B -3.9(8) . . . . ?
C44B C43B C56B C51B -3.9(8) . . . . ?
C44B C43B C56B C55B 176.0(6) . . . . ?
C44B C45B C46B C47B 1.8(10) . . . . ?
C44B C49B C50B C28B 176.3(5) . . . . ?
C44B C49B C50B C51B -0.5(8) . . . . ?
C45B C44B C49B C48B -1.8(8) . . . . ?
C45B C44B C49B C50B 177.4(5) . . . . ?
C45B C46B C47B C48B -1.4(9) . . . . ?
C46B C47B C48B C49B -0.6(9) . . . . ?
C47B C48B C49B C44B 2.2(9) . . . . ?
C47B C48B C49B C50B -177.0(6) . . . . ?
C48B C49B C50B C28B -4.5(8) . . . . ?
C48B C49B C50B C51B 178.7(6) . . . . ?
C49B C44B C45B C46B -0.1(8) . . . . ?
C49B C50B C51B C52B -177.2(5) . . . . ?
C49B C50B C51B C56B 2.6(8) . . . . ?
C50B C51B C52B C53B -179.1(6) . . . . ?
C50B C51B C56B C43B -0.5(8) . . . . ?
C50B C51B C56B C55B 179.6(6) . . . . ?
C51B C52B C53B C54B -0.3(10) . . . . ?
C52B C51B C56B C43B 179.4(5) . . . . ?
C52B C51B C56B C55B -0.5(8) . . . . ?
C52B C53B C54B C55B -0.8(10) . . . . ?
C53B C54B C55B C56B 1.3(9) . . . . ?
C54B C55B C56B C43B 179.5(6) . . . . ?
C54B C55B C56B C51B -0.6(9) . . . . ?
C56B C43B C44B C45B -175.3(5) . . . . ?
C56B C43B C44B C49B 6.1(9) . . . . ?
C56B C51B C52B C53B 1.0(8) . . . . ?
O71B N57B C58B C59B -0.8(8) . . . . ?
O71B N57B C58B C63B 179.3(5) . . . . ?
O71B N57B C70B C65B 178.6(5) . . . . ?
O71B N57B C70B C69B -2.2(8) . . . . ?
O72B C61B C62B C63B 179.6(6) . . . . ?
O74B N64B C63B C58B 178.6(5) . . . . ?
O74B N64B C63B C62B -1.6(8) . . . . ?
O74B N64B C65B C66B -0.8(8) . . . . ?
O74B N64B C65B C70B 179.2(5) . . . . ?
O75B C68B C69B C70B 179.0(6) . . . . ?
N57B C58B C59B C60B 179.5(6) . . . . ?
N57B C58B C63B N64B 1.3(8) . . . . ?
N57B C58B C63B C62B -178.4(5) . . . . ?
N64B C65B C66B C67B 179.0(6) . . . . ?
N64B C65B C70B N57B 2.9(8) . . . . ?
N64B C65B C70B C69B -176.3(5) . . . . ?
C58B N57B C70B C65B -2.5(8) . . . . ?
C58B N57B C70B C69B 176.7(5) . . . . ?
C58B C59B C60B C61B -0.7(9) . . . . ?
C59B C58B C63B N64B -178.5(5) . . . . ?
C59B C58B C63B C62B 1.7(8) . . . . ?
C59B C60B C61B O72B -178.5(5) . . . . ?
C59B C60B C61B C62B 1.0(9) . . . . ?
C60B C61B C62B C63B 0.1(8) . . . . ?
C61B C62B C63B N64B 178.8(5) . . . . ?
C61B C62B C63B C58B -1.4(9) . . . . ?
C63B N64B C65B C66B 178.8(5) . . . . ?
C63B N64B C65B C70B -1.2(8) . . . . ?
C63B C58B C59B C60B -0.6(8) . . . . ?
C65B N64B C63B C58B -0.9(8) . . . . ?
C65B N64B C63B C62B 178.8(5) . . . . ?
C65B C66B C67B C68B -2.9(9) . . . . ?
C66B C65B C70B N57B -177.1(5) . . . . ?
C66B C65B C70B C69B 3.7(8) . . . . ?
C66B C67B C68B O75B -176.3(6) . . . . ?
C66B C67B C68B C69B 4.3(9) . . . . ?
C67B C68B C69B C70B -1.7(8) . . . . ?
C68B C69B C70B N57B 178.5(5) . . . . ?
C68B C69B C70B C65B -2.3(8) . . . . ?
C70B N57B C58B C59B -179.7(5) . . . . ?
C70B N57B C58B C63B 0.4(8) . . . . ?
C70B C65B C66B C67B -1.0(9) . . . . ?
C73B O72B C61B C60B -178.9(5) . . . . ?
C73B O72B C61B C62B 1.6(9) . . . . ?
C76B O75B C68B C67B 176.9(5) . . . . ?
C76B O75B C68B C69B -3.7(8) . . . . ?

