# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_kai19cult
_database_code_depnum_ccdc_archive 'CCDC 1062589'
_audit_update_record             
;
2015-04-30 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;
_audit_creation_date             2015-03-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C48 H31 Cl N2 O, 0.5 (C H2 Cl2)'
_chemical_formula_sum            'C48.50 H32 Cl2 N2 O'
_chemical_formula_weight         729.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ph8 N2 Cl1 O1'
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 0.0000 0.0000 '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 0.0180 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   8.1595(4)
_cell_length_b                   13.1996(6)
_cell_length_c                   17.4157(9)
_cell_angle_alpha                80.477(4)
_cell_angle_beta                 80.391(4)
_cell_angle_gamma                84.442(4)
_cell_volume                     1819.28(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6805
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      75.3060
_cell_measurement_theta_min      5.2050
_exptl_absorpt_coefficient_mu    1.925
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0147
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9938
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         4.59
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -69.00   37.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8828   77.0000  -30.0000 106

#__ type_ start__ end____ width___ exp.time_
  2 omega  -68.00   32.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8828   57.0000 -120.0000 100

#__ type_ start__ end____ width___ exp.time_
  3 omega  -72.00   38.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8828   77.0000   90.0000 110

#__ type_ start__ end____ width___ exp.time_
  4 omega   33.00   85.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
  5 omega   72.00  172.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   15.0000  -30.0000 100

#__ type_ start__ end____ width___ exp.time_
  6 omega  105.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  125.0000  -60.0000 73

#__ type_ start__ end____ width___ exp.time_
  7 omega   92.00  175.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   45.0000   30.0000 83

#__ type_ start__ end____ width___ exp.time_
  8 omega   55.00   85.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  120.0000 30

#__ type_ start__ end____ width___ exp.time_
  9 omega   36.00   94.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000   60.0000 58

#__ type_ start__ end____ width___ exp.time_
 10 omega   42.00  121.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -125.0000   90.0000 79

#__ type_ start__ end____ width___ exp.time_
 11 omega   32.00  108.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000 -120.0000 76

#__ type_ start__ end____ width___ exp.time_
 12 omega   36.00  141.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -61.0000 -120.0000 105
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0587820000
_diffrn_orient_matrix_UB_12      -0.0364798000
_diffrn_orient_matrix_UB_13      -0.0698133000
_diffrn_orient_matrix_UB_21      0.1156390000
_diffrn_orient_matrix_UB_22      0.0729157000
_diffrn_orient_matrix_UB_23      -0.0580137000
_diffrn_orient_matrix_UB_31      0.1415228000
_diffrn_orient_matrix_UB_32      -0.0861916000
_diffrn_orient_matrix_UB_33      -0.0005240000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6044
_reflns_number_total             6443
_reflns_odcompleteness_completeness 98.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0850P)²+1.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1407
_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 > 2sigma(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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: C1S(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15),
 C22(H22), C23(H23), C25(H25), C26(H26), C32(H32), C33(H33), C35(H35), C36(H36),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C52(H52), C53(H53),
 C54(H54), C55(H55), C56(H56), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
_atom_site_refinement_flags_posn
Cl1 Cl 0.95888(8) 0.91712(4) 0.74098(4) 0.04648(17) Uani 1 d . . .
O1 O 1.1424(2) 0.76491(13) 0.68827(10) 0.0436(4) Uani 1 d . . .
N1 N 0.4823(2) 0.68476(12) 0.55769(9) 0.0238(3) Uani 1 d . . .
N2 N 0.2741(2) 0.58865(12) 0.55223(9) 0.0251(3) Uani 1 d . . .
C1 C 0.3900(2) 0.60222(14) 0.59310(11) 0.0231(4) Uani 1 d . . .
C2 C 0.2900(2) 0.66612(14) 0.48800(10) 0.0251(4) Uani 1 d . . .
C3 C 0.4172(2) 0.72567(14) 0.48914(11) 0.0253(4) Uani 1 d . . .
C4 C 0.4726(3) 0.80432(14) 0.42451(11) 0.0288(4) Uani 1 d . . .
C5 C 0.3741(3) 0.82384(15) 0.36232(11) 0.0328(5) Uani 1 d . . .
C6 C 0.2278(3) 0.76868(16) 0.36514(11) 0.0313(4) Uani 1 d . . .
C7 C 0.1876(3) 0.68643(16) 0.42685(11) 0.0292(4) Uani 1 d . . .
C8 C 0.0527(3) 0.62865(19) 0.42780(12) 0.0357(5) Uani 1 d . . .
H8 H 0.0290 0.5729 0.4691 0.043 Uiso 1 calc . . R
C9 C -0.0465(3) 0.6513(2) 0.36976(14) 0.0447(6) Uani 1 d . . .
H9 H -0.1371 0.6108 0.3705 0.054 Uiso 1 calc . . R
C10 C -0.0129(3) 0.7343(2) 0.30970(14) 0.0461(6) Uani 1 d . . .
H10 H -0.0833 0.7518 0.2705 0.055 Uiso 1 calc . . R
C11 C 0.1207(3) 0.79049(18) 0.30711(12) 0.0411(5) Uani 1 d . . .
H11 H 0.1426 0.8458 0.2652 0.049 Uiso 1 calc . . R
C12 C 0.4316(3) 0.89524(16) 0.29539(12) 0.0388(5) Uani 1 d . . .
H12 H 0.3686 0.9101 0.2532 0.047 Uiso 1 calc . . R
C13 C 0.5742(4) 0.94316(17) 0.28973(13) 0.0441(6) Uani 1 d . . .
H13 H 0.6097 0.9899 0.2436 0.053 Uiso 1 calc . . R
C14 C 0.6685(4) 0.92442(18) 0.35067(14) 0.0444(6) Uani 1 d . . .
H14 H 0.7677 0.9585 0.3464 0.053 Uiso 1 calc . . R
C15 C 0.6174(3) 0.85584(17) 0.41765(13) 0.0374(5) Uani 1 d . . .
H15 H 0.6814 0.8436 0.4595 0.045 Uiso 1 calc . . R
C20 C 1.0052(3) 0.80772(18) 0.68967(13) 0.0383(5) Uani 1 d . . .
C21 C 0.8649(3) 0.78091(16) 0.65498(12) 0.0315(4) Uani 1 d . . .
C22 C 0.7193(3) 0.84547(15) 0.64855(11) 0.0298(4) Uani 1 d . . .
H22 H 0.7071 0.9101 0.6669 0.036 Uiso 1 calc . . R
C23 C 0.5935(2) 0.81439(15) 0.61530(11) 0.0266(4) Uani 1 d . . .
H23 H 0.4945 0.8576 0.6103 0.032 Uiso 1 calc . . R
C24 C 0.6135(2) 0.71934(14) 0.58931(10) 0.0240(4) Uani 1 d . . .
C25 C 0.7578(2) 0.65506(15) 0.59557(12) 0.0293(4) Uani 1 d . . .
H25 H 0.7694 0.5901 0.5778 0.035 Uiso 1 calc . . R
C26 C 0.8840(2) 0.68667(16) 0.62788(12) 0.0320(4) Uani 1 d . . .
H26 H 0.9839 0.6440 0.6316 0.038 Uiso 1 calc . . R
C30 C 0.4939(2) 0.33721(14) 0.88256(10) 0.0235(4) Uani 1 d . . .
C31 C 0.4669(2) 0.40818(14) 0.80896(10) 0.0225(4) Uani 1 d . . .
C32 C 0.4554(2) 0.51562(14) 0.80442(11) 0.0231(4) Uani 1 d . . .
H32 H 0.4640 0.5451 0.8496 0.028 Uiso 1 calc . . R
C33 C 0.4316(2) 0.57918(14) 0.73514(11) 0.0226(4) Uani 1 d . . .
H33 H 0.4239 0.6518 0.7333 0.027 Uiso 1 calc . . R
C34 C 0.4188(2) 0.53765(14) 0.66771(10) 0.0220(4) Uani 1 d . . .
C35 C 0.4281(2) 0.43107(14) 0.67210(11) 0.0243(4) Uani 1 d . . .
H35 H 0.4200 0.4016 0.6268 0.029 Uiso 1 calc . . R
C36 C 0.4492(2) 0.36769(14) 0.74188(11) 0.0239(4) Uani 1 d . . .
H36 H 0.4517 0.2952 0.7442 0.029 Uiso 1 calc . . R
C40 C 0.6066(2) 0.35287(14) 0.92772(11) 0.0246(4) Uani 1 d . . .
C41 C 0.7360(2) 0.42891(15) 0.89989(11) 0.0257(4) Uani 1 d . . .
C42 C 0.8351(2) 0.42970(16) 0.82567(12) 0.0290(4) Uani 1 d . . .
H42 H 0.8146 0.3846 0.7916 0.035 Uiso 1 calc . . R
C43 C 0.9622(3) 0.49544(17) 0.80158(13) 0.0340(5) Uani 1 d . . .
H43 H 1.0288 0.4946 0.7514 0.041 Uiso 1 calc . . R
C44 C 0.9932(3) 0.56256(17) 0.85011(14) 0.0353(5) Uani 1 d . . .
H44 H 1.0800 0.6080 0.8332 0.042 Uiso 1 calc . . R
C45 C 0.8964(3) 0.56264(16) 0.92353(13) 0.0342(5) Uani 1 d . . .
H45 H 0.9169 0.6084 0.9571 0.041 Uiso 1 calc . . R
C46 C 0.7696(3) 0.49604(15) 0.94827(12) 0.0296(4) Uani 1 d . . .
H46 H 0.7048 0.4963 0.9989 0.035 Uiso 1 calc . . R
C51 C 0.3937(2) 0.24466(14) 0.89918(10) 0.0261(4) Uani 1 d . . .
C52 C 0.2235(3) 0.25485(16) 0.89417(12) 0.0321(4) Uani 1 d . . .
H52 H 0.1692 0.3215 0.8834 0.039 Uiso 1 calc . . R
C53 C 0.1329(3) 0.16809(19) 0.90488(14) 0.0410(5) Uani 1 d . . .
H53 H 0.0173 0.1760 0.9013 0.049 Uiso 1 calc . . R
C54 C 0.2102(3) 0.07047(18) 0.92063(13) 0.0432(6) Uani 1 d . . .
H54 H 0.1478 0.0115 0.9284 0.052 Uiso 1 calc . . R
C55 C 0.3784(3) 0.05945(16) 0.92499(12) 0.0400(5) Uani 1 d . . .
H55 H 0.4320 -0.0075 0.9353 0.048 Uiso 1 calc . . R
C56 C 0.4700(3) 0.14542(15) 0.91439(11) 0.0311(4) Uani 1 d . . .
H56 H 0.5858 0.1367 0.9175 0.037 Uiso 1 calc . . R
C61 C 0.6152(3) 0.29407(14) 1.00823(11) 0.0271(4) Uani 1 d . . .
C62 C 0.4733(3) 0.27007(15) 1.06183(12) 0.0320(4) Uani 1 d . . .
H62 H 0.3666 0.2867 1.0462 0.038 Uiso 1 calc . . R
C63 C 0.4858(4) 0.22185(17) 1.13835(13) 0.0425(6) Uani 1 d . . .
H63 H 0.3875 0.2066 1.1747 0.051 Uiso 1 calc . . R
C64 C 0.6395(4) 0.19624(17) 1.16158(13) 0.0443(6) Uani 1 d . . .
H64 H 0.6472 0.1638 1.2139 0.053 Uiso 1 calc . . R
C65 C 0.7823(3) 0.21761(17) 1.10895(14) 0.0429(6) Uani 1 d . . .
H65 H 0.8885 0.1987 1.1246 0.051 Uiso 1 calc . . R
C66 C 0.7707(3) 0.26668(16) 1.03323(13) 0.0347(5) Uani 1 d . . .
H66 H 0.8696 0.2821 0.9975 0.042 Uiso 1 calc . . R
Cl1S Cl 0.16175(7) 0.95380(5) 0.51620(4) 0.04649(17) Uani 1 d . . .
C1S C -0.0025(6) 0.9471(4) 0.4708(3) 0.0403(10) Uani 0.50 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C20 1.799(3) . ?
O1 C20 1.202(3) . ?
N1 C1 1.384(2) . ?
N1 C3 1.394(2) . ?
N1 C24 1.426(2) . ?
N2 C1 1.316(3) . ?
N2 C2 1.383(2) . ?
C1 C34 1.472(2) . ?
C2 C3 1.366(3) . ?
C2 C7 1.436(3) . ?
C3 C4 1.443(3) . ?
C4 C5 1.430(3) . ?
C4 C15 1.398(3) . ?
C5 C6 1.447(3) . ?
C5 C12 1.417(3) . ?
C6 C7 1.417(3) . ?
C6 C11 1.420(3) . ?
C7 C8 1.395(3) . ?
C8 C9 1.376(3) . ?
C9 C10 1.398(4) . ?
C10 C11 1.368(4) . ?
C12 C13 1.359(4) . ?
C13 C14 1.389(4) . ?
C14 C15 1.384(3) . ?
C20 C21 1.477(3) . ?
C21 C22 1.403(3) . ?
C21 C26 1.388(3) . ?
C22 C23 1.384(3) . ?
C23 C24 1.389(3) . ?
C24 C25 1.392(3) . ?
C25 C26 1.380(3) . ?
C30 C31 1.492(2) . ?
C30 C40 1.356(3) . ?
C30 C51 1.497(3) . ?
C31 C32 1.402(3) . ?
C31 C36 1.396(3) . ?
C32 C33 1.382(3) . ?
C33 C34 1.398(3) . ?
C34 C35 1.392(3) . ?
C35 C36 1.383(3) . ?
C40 C41 1.494(3) . ?
C40 C61 1.495(2) . ?
C41 C42 1.405(3) . ?
C41 C46 1.393(3) . ?
C42 C43 1.383(3) . ?
C43 C44 1.388(3) . ?
C44 C45 1.386(3) . ?
C45 C46 1.390(3) . ?
C51 C52 1.398(3) . ?
C51 C56 1.398(3) . ?
C52 C53 1.393(3) . ?
C53 C54 1.384(4) . ?
C54 C55 1.380(4) . ?
C55 C56 1.389(3) . ?
C61 C62 1.387(3) . ?
C61 C66 1.405(3) . ?
C62 C63 1.394(3) . ?
C63 C64 1.376(4) . ?
C64 C65 1.378(4) . ?
C65 C66 1.384(3) . ?
Cl1S C1S 1.766(5) 2_576 ?
Cl1S C1S 1.682(5) . ?
C1S Cl1S 1.766(5) 2_576 ?
C1S C1S 1.865(10) 2_576 ?

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
C1 N1 C3 106.32(16) . . ?
C1 N1 C24 124.66(15) . . ?
C3 N1 C24 129.00(16) . . ?
C1 N2 C2 104.92(16) . . ?
N1 C1 C34 123.68(17) . . ?
N2 C1 N1 112.03(16) . . ?
N2 C1 C34 124.29(17) . . ?
N2 C2 C7 126.49(18) . . ?
C3 C2 N2 111.52(16) . . ?
C3 C2 C7 121.98(18) . . ?
N1 C3 C4 131.73(19) . . ?
C2 C3 N1 105.20(16) . . ?
C2 C3 C4 122.70(18) . . ?
C5 C4 C3 115.52(19) . . ?
C15 C4 C3 124.57(19) . . ?
C15 C4 C5 119.79(18) . . ?
C4 C5 C6 121.71(18) . . ?
C12 C5 C4 117.0(2) . . ?
C12 C5 C6 121.2(2) . . ?
C7 C6 C5 120.10(18) . . ?
C7 C6 C11 116.5(2) . . ?
C11 C6 C5 123.4(2) . . ?
C6 C7 C2 117.37(19) . . ?
C8 C7 C2 121.91(19) . . ?
C8 C7 C6 120.72(19) . . ?
C9 C8 C7 120.9(2) . . ?
C8 C9 C10 119.4(2) . . ?
C11 C10 C9 120.3(2) . . ?
C10 C11 C6 122.0(2) . . ?
C13 C12 C5 122.0(2) . . ?
C12 C13 C14 120.6(2) . . ?
C15 C14 C13 119.7(2) . . ?
C14 C15 C4 120.8(2) . . ?
O1 C20 Cl1 117.67(18) . . ?
O1 C20 C21 128.0(2) . . ?
C21 C20 Cl1 114.34(17) . . ?
C22 C21 C20 123.2(2) . . ?
C26 C21 C20 116.23(19) . . ?
C26 C21 C22 120.53(19) . . ?
C23 C22 C21 119.55(19) . . ?
C22 C23 C24 119.27(18) . . ?
C23 C24 N1 119.79(17) . . ?
C23 C24 C25 121.37(18) . . ?
C25 C24 N1 118.81(17) . . ?
C26 C25 C24 119.32(19) . . ?
C25 C26 C21 119.96(19) . . ?
C31 C30 C51 114.19(16) . . ?
C40 C30 C31 122.45(17) . . ?
C40 C30 C51 123.26(16) . . ?
C32 C31 C30 122.43(16) . . ?
C36 C31 C30 119.73(16) . . ?
C36 C31 C32 117.83(16) . . ?
C33 C32 C31 120.96(17) . . ?
C32 C33 C34 120.63(17) . . ?
C33 C34 C1 122.56(16) . . ?
C35 C34 C1 118.72(16) . . ?
C35 C34 C33 118.68(16) . . ?
C36 C35 C34 120.53(17) . . ?
C35 C36 C31 121.32(17) . . ?
C30 C40 C41 122.43(16) . . ?
C30 C40 C61 123.22(17) . . ?
C41 C40 C61 114.34(16) . . ?
C42 C41 C40 120.40(18) . . ?
C46 C41 C40 121.35(17) . . ?
C46 C41 C42 118.12(18) . . ?
C43 C42 C41 120.71(19) . . ?
C42 C43 C44 120.5(2) . . ?
C45 C44 C43 119.4(2) . . ?
C44 C45 C46 120.3(2) . . ?
C45 C46 C41 120.98(19) . . ?
C52 C51 C30 120.68(17) . . ?
C52 C51 C56 118.24(18) . . ?
C56 C51 C30 120.92(18) . . ?
C53 C52 C51 120.5(2) . . ?
C54 C53 C52 120.5(2) . . ?
C55 C54 C53 119.5(2) . . ?
C54 C55 C56 120.5(2) . . ?
C55 C56 C51 120.8(2) . . ?
C62 C61 C40 122.19(18) . . ?
C62 C61 C66 117.87(18) . . ?
C66 C61 C40 119.83(18) . . ?
C61 C62 C63 120.7(2) . . ?
C64 C63 C62 120.4(2) . . ?
C63 C64 C65 120.0(2) . . ?
C64 C65 C66 119.9(2) . . ?
C65 C66 C61 121.2(2) . . ?
C1S Cl1S C1S 65.4(3) . 2_576 ?
Cl1S C1S Cl1S 114.6(3) . 2_576 ?
Cl1S C1S C1S 59.5(3) . 2_576 ?
Cl1S C1S C1S 55.1(2) 2_576 2_576 ?

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
Cl1 C20 C21 C22 11.9(3) . . . . ?
Cl1 C20 C21 C26 -168.36(15) . . . . ?
O1 C20 C21 C22 -169.1(2) . . . . ?
O1 C20 C21 C26 10.7(3) . . . . ?
N1 C1 C34 C33 50.0(3) . . . . ?
N1 C1 C34 C35 -132.22(19) . . . . ?
N1 C3 C4 C5 178.26(18) . . . . ?
N1 C3 C4 C15 2.2(3) . . . . ?
N1 C24 C25 C26 -178.42(17) . . . . ?
N2 C1 C34 C33 -130.0(2) . . . . ?
N2 C1 C34 C35 47.8(3) . . . . ?
N2 C2 C3 N1 -0.9(2) . . . . ?
N2 C2 C3 C4 172.72(17) . . . . ?
N2 C2 C7 C6 -178.61(17) . . . . ?
N2 C2 C7 C8 1.9(3) . . . . ?
C1 N1 C3 C2 0.48(19) . . . . ?
C1 N1 C3 C4 -172.37(19) . . . . ?
C1 N1 C24 C23 -112.4(2) . . . . ?
C1 N1 C24 C25 65.7(2) . . . . ?
C1 N2 C2 C3 1.0(2) . . . . ?
C1 N2 C2 C7 -177.86(18) . . . . ?
C1 C34 C35 C36 -177.73(17) . . . . ?
C2 N2 C1 N1 -0.7(2) . . . . ?
C2 N2 C1 C34 179.27(17) . . . . ?
C2 C3 C4 C5 6.5(3) . . . . ?
C2 C3 C4 C15 -169.62(19) . . . . ?
C2 C7 C8 C9 178.2(2) . . . . ?
C3 N1 C1 N2 0.2(2) . . . . ?
C3 N1 C1 C34 -179.82(16) . . . . ?
C3 N1 C24 C23 65.5(3) . . . . ?
C3 N1 C24 C25 -116.4(2) . . . . ?
C3 C2 C7 C6 2.6(3) . . . . ?
C3 C2 C7 C8 -176.83(19) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C3 C4 C5 C12 -175.60(17) . . . . ?
C3 C4 C15 C14 174.8(2) . . . . ?
C4 C5 C6 C7 -6.0(3) . . . . ?
C4 C5 C6 C11 175.76(19) . . . . ?
C4 C5 C12 C13 0.3(3) . . . . ?
C5 C4 C15 C14 -1.2(3) . . . . ?
C5 C6 C7 C2 4.4(3) . . . . ?
C5 C6 C7 C8 -176.20(18) . . . . ?
C5 C6 C11 C10 177.3(2) . . . . ?
C5 C12 C13 C14 -0.8(3) . . . . ?
C6 C5 C12 C13 -176.0(2) . . . . ?
C6 C7 C8 C9 -1.2(3) . . . . ?
C7 C2 C3 N1 178.00(16) . . . . ?
C7 C2 C3 C4 -8.3(3) . . . . ?
C7 C6 C11 C10 -1.0(3) . . . . ?
C7 C8 C9 C10 -1.0(3) . . . . ?
C8 C9 C10 C11 2.2(4) . . . . ?
C9 C10 C11 C6 -1.2(3) . . . . ?
C11 C6 C7 C2 -177.28(17) . . . . ?
C11 C6 C7 C8 2.2(3) . . . . ?
C12 C5 C6 C7 170.10(18) . . . . ?
C12 C5 C6 C11 -8.1(3) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?
C13 C14 C15 C4 0.6(3) . . . . ?
C15 C4 C5 C6 176.95(19) . . . . ?
C15 C4 C5 C12 0.7(3) . . . . ?
C20 C21 C22 C23 -179.92(18) . . . . ?
C20 C21 C26 C25 179.13(18) . . . . ?
C21 C22 C23 C24 0.4(3) . . . . ?
C22 C21 C26 C25 -1.2(3) . . . . ?
C22 C23 C24 N1 177.64(16) . . . . ?
C22 C23 C24 C25 -0.4(3) . . . . ?
C23 C24 C25 C26 -0.4(3) . . . . ?
C24 N1 C1 N2 178.46(16) . . . . ?
C24 N1 C1 C34 -1.5(3) . . . . ?
C24 N1 C3 C2 -177.73(17) . . . . ?
C24 N1 C3 C4 9.4(3) . . . . ?
C24 C25 C26 C21 1.1(3) . . . . ?
C26 C21 C22 C23 0.4(3) . . . . ?
C30 C31 C32 C33 179.49(17) . . . . ?
C30 C31 C36 C35 -178.39(17) . . . . ?
C30 C40 C41 C42 -49.2(3) . . . . ?
C30 C40 C41 C46 135.1(2) . . . . ?
C30 C40 C61 C62 -40.4(3) . . . . ?
C30 C40 C61 C66 143.4(2) . . . . ?
C30 C51 C52 C53 176.01(18) . . . . ?
C30 C51 C56 C55 -176.02(17) . . . . ?
C31 C30 C40 C41 -12.7(3) . . . . ?
C31 C30 C40 C61 168.98(17) . . . . ?
C31 C30 C51 C52 -47.3(2) . . . . ?
C31 C30 C51 C56 127.95(18) . . . . ?
C31 C32 C33 C34 -0.1(3) . . . . ?
C32 C31 C36 C35 2.7(3) . . . . ?
C32 C33 C34 C1 178.69(17) . . . . ?
C32 C33 C34 C35 0.9(3) . . . . ?
C33 C34 C35 C36 0.2(3) . . . . ?
C34 C35 C36 C31 -2.0(3) . . . . ?
C36 C31 C32 C33 -1.7(3) . . . . ?
C40 C30 C31 C32 -44.1(3) . . . . ?
C40 C30 C31 C36 137.12(19) . . . . ?
C40 C30 C51 C52 136.2(2) . . . . ?
C40 C30 C51 C56 -48.5(3) . . . . ?
C40 C41 C42 C43 -175.85(17) . . . . ?
C40 C41 C46 C45 176.41(18) . . . . ?
C40 C61 C62 C63 -175.23(18) . . . . ?
C40 C61 C66 C65 176.17(19) . . . . ?
C41 C40 C61 C62 141.15(19) . . . . ?
C41 C40 C61 C66 -35.1(2) . . . . ?
C41 C42 C43 C44 -0.6(3) . . . . ?
C42 C41 C46 C45 0.6(3) . . . . ?
C42 C43 C44 C45 0.6(3) . . . . ?
C43 C44 C45 C46 0.0(3) . . . . ?
C44 C45 C46 C41 -0.6(3) . . . . ?
C46 C41 C42 C43 0.0(3) . . . . ?
C51 C30 C31 C32 139.45(18) . . . . ?
C51 C30 C31 C36 -39.4(2) . . . . ?
C51 C30 C40 C41 163.47(17) . . . . ?
C51 C30 C40 C61 -14.8(3) . . . . ?
C51 C52 C53 C54 0.0(3) . . . . ?
C52 C51 C56 C55 -0.6(3) . . . . ?
C52 C53 C54 C55 -0.6(3) . . . . ?
C53 C54 C55 C56 0.6(3) . . . . ?
C54 C55 C56 C51 0.0(3) . . . . ?
C56 C51 C52 C53 0.6(3) . . . . ?
C61 C40 C41 C42 129.24(18) . . . . ?
C61 C40 C41 C46 -46.5(2) . . . . ?
C61 C62 C63 C64 -0.7(3) . . . . ?
C62 C61 C66 C65 -0.2(3) . . . . ?
C62 C63 C64 C65 -0.4(3) . . . . ?
C63 C64 C65 C66 1.3(3) . . . . ?
C64 C65 C66 C61 -1.0(3) . . . . ?
C66 C61 C62 C63 1.0(3) . . . . ?
C1S Cl1S C1S Cl1S 0.0 2_576 . . 2_576 ?

_olex2_date_sample_data_collection 2015-03-26
_olex2_submission_special_instructions 'No special instructions were received'
