# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_exp_255-ind8a
_database_code_depnum_ccdc_archive 'CCDC 1832862'
loop_
_audit_author_name
_audit_author_address
'Krishnan Rangan'
;BITS Pilani-Hyderabad Campus
India
;
_audit_update_record             
;
2018-03-27 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;
_audit_creation_date             2018-03-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H Cl3, 2(C30 H24 N2 O)'
_chemical_formula_sum            'C61 H49 Cl3 N4 O2'
_chemical_formula_weight         976.39
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.13930(10)
_cell_length_b                   14.65600(10)
_cell_length_c                   15.47680(10)
_cell_angle_alpha                110.2300(10)
_cell_angle_beta                 91.2620(10)
_cell_angle_gamma                108.1490(10)
_cell_volume                     2629.10(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21326
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      74.0030
_cell_measurement_theta_min      3.5770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.943
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28497
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.520
_diffrn_reflns_theta_min         3.578
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  18.00   0.50    5.00    --    0.00 -37.00  60.00   86
  2  ω    -28.00  76.00   0.50    5.00    --    0.00  77.00 -60.00  208
  3  ω    -71.00 -16.00   0.50    5.00    --    0.00 -37.00-150.00  110
  4  ω    -56.00 -28.00   0.50    5.00    --    0.00 -37.00  60.00   56
  5  ω    -87.00 -59.00   0.50    5.00    --    0.00 -19.00 -60.00   56
  6  ω    -49.00  22.00   0.50    5.00    --    0.00 -19.00 -60.00  142
  7  ω     43.00  83.00   0.50    6.00    --   95.80 -82.00-180.00   80
  8  ω    125.00 185.00   0.50    6.00    --   95.80  30.00 120.00  120
  9  ω     23.00 123.00   0.50    6.00    --   95.80 -15.00  60.00  200
 10  ω     12.00 125.00   0.50    6.00    --   95.80 -82.00 -90.00  226
 11  ω     76.00 105.00   0.50    6.00    --   95.80  30.00  30.00   58
 12  ω    128.00 176.00   0.50    6.00    --   95.80  30.00  30.00   96
 13  ω      6.00  37.00   0.50    6.00    --   95.80 -61.00  30.00   62
 14  ω     47.00  73.00   0.50    6.00    --   95.80 -61.00  30.00   52
 15  ω     14.00 101.00   0.50    6.00    --   95.80 -61.00 -90.00  174
 16  ω     80.00 119.00   0.50    6.00    --   95.80  30.00 120.00   78
 17  ω     49.00 119.00   0.50    6.00    --   95.80 -82.00 120.00  140
 18  ω     16.00  46.00   0.50    6.00    --   95.80 -82.00 120.00   60
 19  ω     94.00 119.00   0.50    6.00    --   95.80 -82.00-180.00   50
 20  ω     35.00  88.00   0.50    6.00    --   95.80 -30.00 120.00  106
 21  ω     92.00 126.00   0.50    6.00    --   95.80 -82.00 -30.00   68
 22  ω     42.00 116.00   0.50    6.00    --   95.80 -45.00   0.00  148
 23  ω     83.00 108.00   0.50    6.00    --   95.80 -82.00  60.00   50
 24  ω      8.00  51.00   0.50    6.00    --   95.80 -45.00-150.00   86
 25  ω     79.00 104.00   0.50    6.00    --   95.80 -82.00 -60.00   50
 26  ω     75.00 114.00   0.50    6.00    --   95.80 -82.00 150.00   78
 27  ω     12.00 128.00   0.50    6.00    --   95.80 -82.00  30.00  232
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1081285000
_diffrn_orient_matrix_UB_12      0.0877288000
_diffrn_orient_matrix_UB_13      0.0473665000
_diffrn_orient_matrix_UB_21      0.0344834000
_diffrn_orient_matrix_UB_22      -0.0708017000
_diffrn_orient_matrix_UB_23      0.0394377000
_diffrn_orient_matrix_UB_31      0.0516982000
_diffrn_orient_matrix_UB_32      -0.0385050000
_diffrn_orient_matrix_UB_33      -0.0877396000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9593
_reflns_number_total             10338
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         10338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0623
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1038P)²+2.7287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1847
_refine_ls_wR_factor_ref         0.1867
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C31(H31)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N1'(H1'), N2'(H2'), C14(H14), C29(H29), C13(H13), C10(H10),
 C6'(H6'), C25'(H25'), C10'(H10'), C3'(H3'), C14'(H14'), C0AA(H0AA), C11(H11),
 C26'(H26'), C18(H18), C29'(H29'), C25(H25), C3(H3), C4'(H4'), C5'(H5'),
 C22'(H22'), C11'(H11'), C19(H19), C28(H28), C13'(H13'), C6(H6), C21(H21),
 C20(H20), C26(H26), C19'(H19'), C21'(H21'), C4(H4), C5(H5), C20'(H20')
2.c Idealised Me refined as rotating group:
 C15(H15D,H15E,H15F), C30'(H30A,H30B,H30C), C15'(H15A,H15B,H15C), C30(H30D,
 H30E,H30F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl3 Cl 1.63185(6) 0.83598(6) 0.66066(5) 0.05215(19) Uani 1 1 d . . . . .
Cl1 Cl 1.72665(9) 0.80737(8) 0.49023(7) 0.0654(2) Uani 1 1 d . . . . .
Cl2 Cl 1.84856(9) 0.96455(10) 0.65641(11) 0.0895(4) Uani 1 1 d . . . . .
O1' O 1.74881(13) 0.43393(13) 0.24969(10) 0.0263(3) Uani 1 1 d . . . . .
O1 O 1.28568(12) 0.51701(12) 0.22843(10) 0.0244(3) Uani 1 1 d . . . . .
N1 N 1.39668(15) 0.67489(15) 0.10000(12) 0.0252(4) Uani 1 1 d . . . . .
H1 H 1.442090 0.722960 0.086623 0.030 Uiso 1 1 calc R . . . .
N2 N 1.64491(15) 0.56301(15) 0.20130(13) 0.0268(4) Uani 1 1 d . . . . .
H2 H 1.674869 0.517591 0.197701 0.032 Uiso 1 1 calc R . . . .
N1' N 1.79158(16) 0.35094(16) 0.43171(13) 0.0271(4) Uani 1 1 d . . . . .
H1' H 1.818190 0.321829 0.461548 0.033 Uiso 1 1 calc R . . . .
N2' N 2.07687(15) 0.41135(16) 0.27198(14) 0.0298(4) Uani 1 1 d . . . . .
H2' H 2.134170 0.454207 0.264002 0.036 Uiso 1 1 calc R . . . .
C16 C 1.51719(16) 0.63349(16) 0.19401(13) 0.0208(4) Uani 1 1 d . . . . .
C17 C 1.62010(17) 0.71533(17) 0.22984(14) 0.0229(4) Uani 1 1 d . . . . .
C23 C 1.53611(17) 0.54135(17) 0.17540(14) 0.0225(4) Uani 1 1 d . . . . .
C9 C 1.40188(16) 0.73743(16) 0.27184(15) 0.0219(4) Uani 1 1 d . . . . .
C7 C 1.30692(16) 0.55896(16) 0.17215(14) 0.0216(4) Uani 1 1 d . . . . .
C7' C 1.75133(16) 0.41665(17) 0.32095(15) 0.0224(4) Uani 1 1 d . . . . .
C8 C 1.41162(16) 0.65168(16) 0.18391(14) 0.0214(4) Uani 1 1 d . . . . .
C2' C 1.70840(17) 0.45747(17) 0.40601(15) 0.0237(4) Uani 1 1 d . . . . .
C1' C 1.73668(16) 0.41731(17) 0.46930(15) 0.0236(4) Uani 1 1 d . . . . .
C14 C 1.43482(17) 0.74081(17) 0.35940(15) 0.0236(4) Uani 1 1 d . . . . .
H14 H 1.467656 0.694669 0.364301 0.028 Uiso 1 1 calc R . . . .
C8' C 1.79896(17) 0.33609(17) 0.33391(15) 0.0230(4) Uani 1 1 d . . . . .
C24 C 1.46470(17) 0.43305(17) 0.12910(15) 0.0239(4) Uani 1 1 d . . . . .
C16' C 1.91150(17) 0.34770(17) 0.30842(15) 0.0236(4) Uani 1 1 d . . . . .
C29 C 1.39884(18) 0.40277(18) 0.04490(15) 0.0258(4) Uani 1 1 d . . . . .
H29 H 1.401451 0.451206 0.018163 0.031 Uiso 1 1 calc R . . . .
C12 C 1.36935(18) 0.88217(17) 0.43487(16) 0.0274(5) Uani 1 1 d . . . . .
C13 C 1.41909(18) 0.81220(18) 0.43907(15) 0.0268(4) Uani 1 1 d . . . . .
H13 H 1.442260 0.813600 0.496875 0.032 Uiso 1 1 calc R . . . .
C24' C 2.00226(17) 0.54689(18) 0.35349(16) 0.0261(4) Uani 1 1 d . . . . .
C1 C 1.29947(18) 0.60832(19) 0.04635(15) 0.0272(5) Uani 1 1 d . . . . .
C10 C 1.35316(18) 0.80792(18) 0.26657(16) 0.0271(4) Uani 1 1 d . . . . .
H10 H 1.330748 0.806998 0.208759 0.033 Uiso 1 1 calc R . . . .
C23' C 1.99155(17) 0.43680(18) 0.31131(15) 0.0249(4) Uani 1 1 d . . . . .
C9' C 1.71678(17) 0.23090(17) 0.26987(15) 0.0244(4) Uani 1 1 d . . . . .
C22 C 1.69796(18) 0.66780(18) 0.23362(15) 0.0266(4) Uani 1 1 d . . . . .
C6' C 1.71021(18) 0.44781(18) 0.55978(15) 0.0277(5) Uani 1 1 d . . . . .
H6' H 1.727403 0.420944 0.602199 0.033 Uiso 1 1 calc R . . . .
C17' C 1.95290(18) 0.26375(18) 0.26918(16) 0.0267(4) Uani 1 1 d . . . . .
C2 C 1.24041(17) 0.54080(18) 0.08750(15) 0.0261(4) Uani 1 1 d . . . . .
C25' C 1.96571(18) 0.58402(18) 0.43846(16) 0.0277(5) Uani 1 1 d . . . . .
H25' H 1.932091 0.538270 0.466813 0.033 Uiso 1 1 calc R . . . .
C10' C 1.71557(18) 0.19850(18) 0.17416(16) 0.0281(5) Uani 1 1 d . . . . .
H10' H 1.759914 0.242739 0.148791 0.034 Uiso 1 1 calc R . . . .
C3' C 1.65598(18) 0.53048(18) 0.43151(16) 0.0279(5) Uani 1 1 d . . . . .
H3' H 1.638469 0.557559 0.389371 0.033 Uiso 1 1 calc R . . . .
C14' C 1.64443(19) 0.1656(2) 0.30515(17) 0.0308(5) Uani 1 1 d . . . . .
H14' H 1.640970 0.187497 0.368685 0.037 Uiso 1 1 calc R . . . .
C0AA C 1.32945(19) 0.30126(19) 0.00046(16) 0.0311(5) Uani 1 1 d . . . . .
H0AA H 1.285214 0.283101 -0.054819 0.037 Uiso 1 1 calc R . . . .
C11 C 1.33795(18) 0.87954(18) 0.34732(17) 0.0299(5) Uani 1 1 d . . . . .
H11 H 1.306210 0.926521 0.342677 0.036 Uiso 1 1 calc R . . . .
C26' C 1.97872(19) 0.68790(19) 0.48121(17) 0.0317(5) Uani 1 1 d . . . . .
H26' H 1.952280 0.710486 0.537085 0.038 Uiso 1 1 calc R . . . .
C18 C 1.65521(18) 0.82377(18) 0.25687(15) 0.0275(5) Uani 1 1 d . . . . .
H18 H 1.605732 0.857111 0.255791 0.033 Uiso 1 1 calc R . . . .
C18' C 2.05653(19) 0.30731(19) 0.24747(18) 0.0316(5) Uani 1 1 d . . . . .
C29' C 2.05523(18) 0.61842(19) 0.31404(18) 0.0310(5) Uani 1 1 d . . . . .
H29' H 2.081435 0.596100 0.257996 0.037 Uiso 1 1 calc R . . . .
C25 C 1.4622(2) 0.35727(19) 0.16552(17) 0.0318(5) Uani 1 1 d . . . . .
H25 H 1.506693 0.374901 0.220520 0.038 Uiso 1 1 calc R . . . .
C3 C 1.13963(19) 0.4659(2) 0.04403(16) 0.0327(5) Uani 1 1 d . . . . .
H3 H 1.101529 0.421072 0.071714 0.039 Uiso 1 1 calc R . . . .
C4' C 1.6310(2) 0.56123(19) 0.52050(17) 0.0325(5) Uani 1 1 d . . . . .
H4' H 1.596330 0.609895 0.539137 0.039 Uiso 1 1 calc R . . . .
C27' C 2.03081(19) 0.75898(19) 0.44174(19) 0.0349(5) Uani 1 1 d . . . . .
C5' C 1.6575(2) 0.51944(19) 0.58342(16) 0.0320(5) Uani 1 1 d . . . . .
H5' H 1.639042 0.540692 0.643010 0.038 Uiso 1 1 calc R . . . .
C22' C 1.9150(2) 0.15706(19) 0.25114(18) 0.0334(5) Uani 1 1 d . . . . .
H22' H 1.847392 0.125872 0.264755 0.040 Uiso 1 1 calc R . . . .
C11' C 1.6487(2) 0.1007(2) 0.11607(17) 0.0342(5) Uani 1 1 d . . . . .
H11' H 1.650061 0.079864 0.052242 0.041 Uiso 1 1 calc R . . . .
C19 C 1.7640(2) 0.8795(2) 0.28492(18) 0.0355(5) Uani 1 1 d . . . . .
H19 H 1.787925 0.950967 0.301818 0.043 Uiso 1 1 calc R . . . .
C28 C 2.06882(19) 0.7224(2) 0.3581(2) 0.0358(5) Uani 1 1 d . . . . .
H28 H 2.104296 0.768814 0.330988 0.043 Uiso 1 1 calc R . . . .
C13' C 1.5772(2) 0.0679(2) 0.24632(19) 0.0352(5) Uani 1 1 d . . . . .
H13' H 1.529687 0.025183 0.271259 0.042 Uiso 1 1 calc R . . . .
C12' C 1.57974(19) 0.0330(2) 0.15130(18) 0.0345(5) Uani 1 1 d . . . . .
C15 C 1.3500(2) 0.9576(2) 0.52232(18) 0.0360(5) Uani 1 1 d . . . . .
H15D H 1.289419 0.922103 0.545800 0.054 Uiso 1 1 calc GR . . . .
H15E H 1.334968 1.011535 0.508550 0.054 Uiso 1 1 calc GR . . . .
H15F H 1.413287 0.987126 0.568280 0.054 Uiso 1 1 calc GR . . . .
C27 C 1.3255(2) 0.22686(19) 0.03770(18) 0.0380(6) Uani 1 1 d . . . . .
C6 C 1.2572(2) 0.6032(2) -0.03983(16) 0.0362(6) Uani 1 1 d . . . . .
H6 H 1.294974 0.647839 -0.067809 0.043 Uiso 1 1 calc R . . . .
C21 C 1.80783(19) 0.7242(2) 0.26349(19) 0.0374(6) Uani 1 1 d . . . . .
H21 H 1.857756 0.691894 0.266511 0.045 Uiso 1 1 calc R . . . .
C20 C 1.8395(2) 0.8301(2) 0.2884(2) 0.0424(6) Uani 1 1 d . . . . .
H20 H 1.912364 0.869747 0.307937 0.051 Uiso 1 1 calc R . . . .
C26 C 1.3936(2) 0.2560(2) 0.11985(19) 0.0396(6) Uani 1 1 d . . . . .
H26 H 1.393232 0.206466 0.144709 0.047 Uiso 1 1 calc R . . . .
C19' C 2.1216(2) 0.2491(2) 0.2082(2) 0.0416(6) Uani 1 1 d . . . . .
H19' H 2.188826 0.279513 0.193429 0.050 Uiso 1 1 calc R . . . .
C21' C 1.9797(2) 0.0988(2) 0.2128(2) 0.0429(6) Uani 1 1 d . . . . .
H21' H 1.954877 0.028204 0.200539 0.051 Uiso 1 1 calc R . . . .
C4 C 1.0983(2) 0.4603(2) -0.04115(17) 0.0411(6) Uani 1 1 d . . . . .
H4 H 1.031611 0.411026 -0.071750 0.049 Uiso 1 1 calc R . . . .
C5 C 1.1568(2) 0.5291(3) -0.08175(17) 0.0429(7) Uani 1 1 d . . . . .
H5 H 1.127122 0.524658 -0.138777 0.051 Uiso 1 1 calc R . . . .
C20' C 2.0826(2) 0.1454(2) 0.1921(2) 0.0473(7) Uani 1 1 d . . . . .
H20' H 2.124863 0.104944 0.167070 0.057 Uiso 1 1 calc R . . . .
C30' C 2.0433(2) 0.8718(2) 0.4893(2) 0.0466(7) Uani 1 1 d . . . . .
H30A H 1.976224 0.881415 0.477062 0.070 Uiso 1 1 calc GR . . . .
H30B H 2.099188 0.912841 0.465767 0.070 Uiso 1 1 calc GR . . . .
H30C H 2.062467 0.892649 0.555149 0.070 Uiso 1 1 calc GR . . . .
C15' C 1.5139(3) -0.0763(2) 0.0887(2) 0.0489(7) Uani 1 1 d . . . . .
H15A H 1.518005 -0.083838 0.024861 0.073 Uiso 1 1 calc GR . . . .
H15B H 1.439799 -0.090779 0.099193 0.073 Uiso 1 1 calc GR . . . .
H15C H 1.542051 -0.123734 0.102217 0.073 Uiso 1 1 calc GR . . . .
C30 C 1.2471(3) 0.1177(2) -0.0102(2) 0.0575(9) Uani 1 1 d . . . . .
H30D H 1.174738 0.116452 -0.000954 0.086 Uiso 1 1 calc GR . . . .
H30E H 1.265110 0.072810 0.015584 0.086 Uiso 1 1 calc GR . . . .
H30F H 1.251654 0.094437 -0.075621 0.086 Uiso 1 1 calc GR . . . .
C31 C 1.7508(3) 0.8373(3) 0.6095(2) 0.0518(7) Uani 1 1 d . . . . .
H31 H 1.780107 0.788323 0.621501 0.062 Uiso 1 1 calc R . . . .


_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
Cl3 C31 1.765(3) . ?
Cl1 C31 1.740(4) . ?
Cl2 C31 1.784(4) . ?
O1' C7' 1.216(3) . ?
O1 C7 1.220(3) . ?
N1 H1 0.8600 . ?
N1 C8 1.475(3) . ?
N1 C1 1.375(3) . ?
N2 H2 0.8600 . ?
N2 C23 1.382(3) . ?
N2 C22 1.372(3) . ?
N1' H1' 0.8600 . ?
N1' C1' 1.367(3) . ?
N1' C8' 1.463(3) . ?
N2' H2' 0.8600 . ?
N2' C23' 1.378(3) . ?
N2' C18' 1.372(3) . ?
C16 C17 1.439(3) . ?
C16 C23 1.383(3) . ?
C16 C8 1.506(3) . ?
C17 C22 1.416(3) . ?
C17 C18 1.410(3) . ?
C23 C24 1.473(3) . ?
C9 C8 1.540(3) . ?
C9 C14 1.393(3) . ?
C9 C10 1.397(3) . ?
C7 C8 1.557(3) . ?
C7 C2 1.454(3) . ?
C7' C2' 1.452(3) . ?
C7' C8' 1.563(3) . ?
C2' C1' 1.401(3) . ?
C2' C3' 1.398(3) . ?
C1' C6' 1.402(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.383(3) . ?
C8' C16' 1.512(3) . ?
C8' C9' 1.544(3) . ?
C24 C29 1.398(3) . ?
C24 C25 1.401(3) . ?
C16' C23' 1.384(3) . ?
C16' C17' 1.447(3) . ?
C29 H29 0.9300 . ?
C29 C0AA 1.392(3) . ?
C12 C13 1.394(3) . ?
C12 C11 1.392(3) . ?
C12 C15 1.508(3) . ?
C13 H13 0.9300 . ?
C24' C23' 1.475(3) . ?
C24' C25' 1.397(3) . ?
C24' C29' 1.401(3) . ?
C1 C2 1.402(3) . ?
C1 C6 1.402(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.392(3) . ?
C9' C10' 1.388(3) . ?
C9' C14' 1.391(3) . ?
C22 C21 1.394(3) . ?
C6' H6' 0.9300 . ?
C6' C5' 1.383(3) . ?
C17' C18' 1.415(3) . ?
C17' C22' 1.406(3) . ?
C2 C3 1.398(3) . ?
C25' H25' 0.9300 . ?
C25' C26' 1.386(3) . ?
C10' H10' 0.9300 . ?
C10' C11' 1.387(3) . ?
C3' H3' 0.9300 . ?
C3' C4' 1.375(3) . ?
C14' H14' 0.9300 . ?
C14' C13' 1.391(4) . ?
C0AA H0AA 0.9300 . ?
C0AA C27 1.387(4) . ?
C11 H11 0.9300 . ?
C26' H26' 0.9300 . ?
C26' C27' 1.393(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(3) . ?
C18' C19' 1.395(3) . ?
C29' H29' 0.9300 . ?
C29' C28 1.388(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.389(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(3) . ?
C4' H4' 0.9300 . ?
C4' C5' 1.406(4) . ?
C27' C28 1.388(4) . ?
C27' C30' 1.512(4) . ?
C5' H5' 0.9300 . ?
C22' H22' 0.9300 . ?
C22' C21' 1.388(4) . ?
C11' H11' 0.9300 . ?
C11' C12' 1.392(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.408(4) . ?
C28 H28 0.9300 . ?
C13' H13' 0.9300 . ?
C13' C12' 1.385(4) . ?
C12' C15' 1.510(4) . ?
C15 H15D 0.9600 . ?
C15 H15E 0.9600 . ?
C15 H15F 0.9600 . ?
C27 C26 1.392(4) . ?
C27 C30 1.514(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.386(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.381(4) . ?
C20 H20 0.9300 . ?
C26 H26 0.9300 . ?
C19' H19' 0.9300 . ?
C19' C20' 1.373(4) . ?
C21' H21' 0.9300 . ?
C21' C20' 1.411(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.406(4) . ?
C5 H5 0.9300 . ?
C20' H20' 0.9300 . ?
C30' H30A 0.9600 . ?
C30' H30B 0.9600 . ?
C30' H30C 0.9600 . ?
C15' H15A 0.9600 . ?
C15' H15B 0.9600 . ?
C15' H15C 0.9600 . ?
C30 H30D 0.9600 . ?
C30 H30E 0.9600 . ?
C30 H30F 0.9600 . ?
C31 H31 0.9800 . ?

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
C8 N1 H1 125.0 . . ?
C1 N1 H1 125.0 . . ?
C1 N1 C8 109.96(17) . . ?
C23 N2 H2 125.1 . . ?
C22 N2 H2 125.1 . . ?
C22 N2 C23 109.80(18) . . ?
C1' N1' H1' 124.6 . . ?
C1' N1' C8' 110.88(17) . . ?
C8' N1' H1' 124.6 . . ?
C23' N2' H2' 125.2 . . ?
C18' N2' H2' 125.2 . . ?
C18' N2' C23' 109.69(19) . . ?
C17 C16 C8 123.65(19) . . ?
C23 C16 C17 107.05(18) . . ?
C23 C16 C8 129.27(19) . . ?
C22 C17 C16 106.73(19) . . ?
C18 C17 C16 134.6(2) . . ?
C18 C17 C22 118.7(2) . . ?
N2 C23 C16 108.74(19) . . ?
N2 C23 C24 119.53(19) . . ?
C16 C23 C24 131.53(19) . . ?
C14 C9 C8 119.67(18) . . ?
C14 C9 C10 118.5(2) . . ?
C10 C9 C8 121.65(19) . . ?
O1 C7 C8 124.45(18) . . ?
O1 C7 C2 128.9(2) . . ?
C2 C7 C8 106.50(17) . . ?
O1' C7' C2' 129.8(2) . . ?
O1' C7' C8' 123.71(19) . . ?
C2' C7' C8' 106.35(17) . . ?
N1 C8 C16 111.84(16) . . ?
N1 C8 C9 111.09(17) . . ?
N1 C8 C7 103.13(16) . . ?
C16 C8 C9 111.14(17) . . ?
C16 C8 C7 116.17(17) . . ?
C9 C8 C7 102.91(16) . . ?
C1' C2' C7' 107.80(19) . . ?
C3' C2' C7' 130.6(2) . . ?
C3' C2' C1' 121.4(2) . . ?
N1' C1' C2' 111.94(19) . . ?
N1' C1' C6' 127.7(2) . . ?
C2' C1' C6' 120.4(2) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.5(2) . . ?
C13 C14 H14 119.7 . . ?
N1' C8' C7' 102.38(16) . . ?
N1' C8' C16' 114.24(17) . . ?
N1' C8' C9' 110.45(17) . . ?
C16' C8' C7' 114.54(17) . . ?
C16' C8' C9' 110.81(18) . . ?
C9' C8' C7' 103.66(16) . . ?
C29 C24 C23 119.90(19) . . ?
C29 C24 C25 118.1(2) . . ?
C25 C24 C23 122.0(2) . . ?
C23' C16' C8' 127.9(2) . . ?
C23' C16' C17' 106.63(19) . . ?
C17' C16' C8' 125.32(19) . . ?
C24 C29 H29 119.5 . . ?
C0AA C29 C24 121.0(2) . . ?
C0AA C29 H29 119.5 . . ?
C13 C12 C15 121.0(2) . . ?
C11 C12 C13 117.7(2) . . ?
C11 C12 C15 121.3(2) . . ?
C14 C13 C12 121.6(2) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C25' C24' C23' 120.1(2) . . ?
C25' C24' C29' 117.9(2) . . ?
C29' C24' C23' 121.9(2) . . ?
N1 C1 C2 112.34(19) . . ?
N1 C1 C6 127.5(2) . . ?
C6 C1 C2 120.2(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
N2' C23' C16' 109.1(2) . . ?
N2' C23' C24' 118.78(19) . . ?
C16' C23' C24' 131.9(2) . . ?
C10' C9' C8' 119.70(19) . . ?
C10' C9' C14' 118.3(2) . . ?
C14' C9' C8' 122.0(2) . . ?
N2 C22 C17 107.64(19) . . ?
N2 C22 C21 129.9(2) . . ?
C21 C22 C17 122.5(2) . . ?
C1' C6' H6' 121.3 . . ?
C5' C6' C1' 117.4(2) . . ?
C5' C6' H6' 121.3 . . ?
C18' C17' C16' 106.6(2) . . ?
C22' C17' C16' 135.3(2) . . ?
C22' C17' C18' 118.0(2) . . ?
C1 C2 C7 107.89(19) . . ?
C3 C2 C7 130.2(2) . . ?
C3 C2 C1 121.7(2) . . ?
C24' C25' H25' 119.4 . . ?
C26' C25' C24' 121.1(2) . . ?
C26' C25' H25' 119.4 . . ?
C9' C10' H10' 119.7 . . ?
C11' C10' C9' 120.5(2) . . ?
C11' C10' H10' 119.7 . . ?
C2' C3' H3' 120.9 . . ?
C4' C3' C2' 118.3(2) . . ?
C4' C3' H3' 120.9 . . ?
C9' C14' H14' 119.7 . . ?
C13' C14' C9' 120.6(2) . . ?
C13' C14' H14' 119.7 . . ?
C29 C0AA H0AA 119.6 . . ?
C27 C0AA C29 120.8(2) . . ?
C27 C0AA H0AA 119.6 . . ?
C12 C11 C10 121.2(2) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C25' C26' H26' 119.5 . . ?
C25' C26' C27' 121.0(2) . . ?
C27' C26' H26' 119.5 . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.0(2) . . ?
C19 C18 H18 120.5 . . ?
N2' C18' C17' 107.8(2) . . ?
N2' C18' C19' 129.2(2) . . ?
C19' C18' C17' 123.0(2) . . ?
C24' C29' H29' 119.8 . . ?
C28 C29' C24' 120.4(2) . . ?
C28 C29' H29' 119.8 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25 119.8 . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.1(2) . . ?
C4 C3 H3 120.9 . . ?
C3' C4' H4' 119.8 . . ?
C3' C4' C5' 120.3(2) . . ?
C5' C4' H4' 119.8 . . ?
C26' C27' C30' 120.1(3) . . ?
C28 C27' C26' 117.9(2) . . ?
C28 C27' C30' 122.0(2) . . ?
C6' C5' C4' 122.3(2) . . ?
C6' C5' H5' 118.9 . . ?
C4' C5' H5' 118.9 . . ?
C17' C22' H22' 120.4 . . ?
C21' C22' C17' 119.3(2) . . ?
C21' C22' H22' 120.4 . . ?
C10' C11' H11' 119.3 . . ?
C10' C11' C12' 121.4(2) . . ?
C12' C11' H11' 119.3 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.1(2) . . ?
C20 C19 H19 119.5 . . ?
C29' C28 H28 119.2 . . ?
C27' C28 C29' 121.7(2) . . ?
C27' C28 H28 119.2 . . ?
C14' C13' H13' 119.4 . . ?
C12' C13' C14' 121.2(2) . . ?
C12' C13' H13' 119.4 . . ?
C11' C12' C15' 121.1(2) . . ?
C13' C12' C11' 117.7(2) . . ?
C13' C12' C15' 121.1(2) . . ?
C12 C15 H15D 109.5 . . ?
C12 C15 H15E 109.5 . . ?
C12 C15 H15F 109.5 . . ?
H15D C15 H15E 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
C0AA C27 C26 118.4(2) . . ?
C0AA C27 C30 119.9(3) . . ?
C26 C27 C30 121.7(3) . . ?
C1 C6 H6 121.3 . . ?
C5 C6 C1 117.4(2) . . ?
C5 C6 H6 121.3 . . ?
C22 C21 H21 121.4 . . ?
C20 C21 C22 117.3(2) . . ?
C20 C21 H21 121.4 . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.5(2) . . ?
C21 C20 H20 119.2 . . ?
C25 C26 C27 121.4(2) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C18' C19' H19' 121.3 . . ?
C20' C19' C18' 117.5(2) . . ?
C20' C19' H19' 121.3 . . ?
C22' C21' H21' 119.6 . . ?
C22' C21' C20' 120.9(3) . . ?
C20' C21' H21' 119.6 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.1(2) . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 122.4(2) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C19' C20' C21' 121.3(2) . . ?
C19' C20' H20' 119.3 . . ?
C21' C20' H20' 119.3 . . ?
C27' C30' H30A 109.5 . . ?
C27' C30' H30B 109.5 . . ?
C27' C30' H30C 109.5 . . ?
H30A C30' H30B 109.5 . . ?
H30A C30' H30C 109.5 . . ?
H30B C30' H30C 109.5 . . ?
C12' C15' H15A 109.5 . . ?
C12' C15' H15B 109.5 . . ?
C12' C15' H15C 109.5 . . ?
H15A C15' H15B 109.5 . . ?
H15A C15' H15C 109.5 . . ?
H15B C15' H15C 109.5 . . ?
C27 C30 H30D 109.5 . . ?
C27 C30 H30E 109.5 . . ?
C27 C30 H30F 109.5 . . ?
H30D C30 H30E 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
Cl3 C31 Cl2 109.60(19) . . ?
Cl3 C31 H31 109.9 . . ?
Cl1 C31 Cl3 111.46(18) . . ?
Cl1 C31 Cl2 105.87(18) . . ?
Cl1 C31 H31 109.9 . . ?
Cl2 C31 H31 109.9 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 291.0 106.6 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.675
_oxdiff_exptl_absorpt_empirical_full_min 0.747
