# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_xen!
_database_code_depnum_ccdc_archive 'CCDC 1903718'
loop_
_audit_author_name
_audit_author_address
'Jiatao Li'
;Guangdong University of Technology
China
;
_audit_update_record             
;
2019-03-18 deposited with the CCDC.	2020-10-11 downloaded from the CCDC.
;
_audit_creation_date             2018-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.29(C44 H30), 0.29(C H2 Cl2)'
_chemical_formula_sum            'C12.86 H9.14 Cl0.57'
_chemical_formula_weight         183.89
_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'

_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                   9.0342(4)
_cell_length_b                   9.2974(4)
_cell_length_c                   20.4306(13)
_cell_angle_alpha                94.479(4)
_cell_angle_beta                 97.557(5)
_cell_angle_gamma                91.137(4)
_cell_volume                     1695.16(15)
_cell_formula_units_Z            7
_cell_measurement_reflns_used    1071
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      70.9900
_cell_measurement_theta_min      4.3640
_shelx_estimated_absorpt_T_max   0.733
_shelx_estimated_absorpt_T_min   0.708
_exptl_absorpt_coefficient_mu    1.952
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8912
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        65.996
_diffrn_reflns_theta_max         65.996
_diffrn_reflns_theta_min         4.381
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00 -12.00   1.00    1.35    --  -41.14 -77.00 120.00  105
  2  ω    -58.00  30.00   1.00    1.35    --  -41.14  57.00-120.00   88
  3  ω    -23.00  66.00   1.00    1.35    --   41.14 -57.00 -30.00   89
  4  ω     50.00 100.00   1.00    7.00    --  106.40-125.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1548647000
_diffrn_orient_matrix_UB_12      -0.0691071000
_diffrn_orient_matrix_UB_13      0.0036111000
_diffrn_orient_matrix_UB_21      0.0218908000
_diffrn_orient_matrix_UB_22      0.0344142000
_diffrn_orient_matrix_UB_23      0.0756611000
_diffrn_orient_matrix_UB_31      -0.0718698000
_diffrn_orient_matrix_UB_32      0.1472508000
_diffrn_orient_matrix_UB_33      -0.0089786000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4516
_reflns_number_total             5831
_reflns_odcompleteness_completeness 40.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_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    ?
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         5831
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0731
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1254P)²+0.3887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1927
_refine_ls_wR_factor_ref         0.2149
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C36) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C37)
\\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq,
Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C39A) \\sim Ueq, Uanis(C43A)
\\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C44A) \\sim Ueq, Uanis(C42A) \\sim Ueq,
Uanis(C40A) \\sim Ueq, Uanis(C36A) \\sim Ueq, Uanis(C41A) \\sim Ueq,
Uanis(C37A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl15) = Uanis(Cl2)
3. Others
 Fixed Sof: C36(0.5) H36(0.5) C37(0.5) H37(0.5) C38(0.5) C39(0.5) H39(0.5)
 C40(0.5) H40(0.5) C41(0.5) H41(0.5) C42(0.5) H42(0.5) C43(0.5) C44(0.5)
 H44(0.5) C36A(0.5) H36A(0.5) C37A(0.5) C38A(0.5) H38A(0.5) C39A(0.5) H39A(0.5)
 C40A(0.5) H40A(0.5) C41A(0.5) H41A(0.5) C42A(0.5) C43A(0.5) H43A(0.5)
 C44A(0.5) H44A(0.5) Cl0A(0.5) Cl2(0.5) C9AA(0.5) H9AA(0.5) H9AB(0.5) Cl1(0.5)
 Cl15(0.5) C0BA(0.5) H0BA(0.5) H0BB(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C9AA(H9AA,H9AB), C0BA(H0BA,H0BB)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24),
  C25(H25), C26(H26), C30(H30), C31(H31), C32(H32), C33(H33), C36(H36),
 C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C36A(H36A),
 C38A(H38A), C39A(H39A), C40A(H40A), C41A(H41A), C43A(H43A), C44A(H44A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C1 C 0.4508(3) 0.6016(3) 0.85738(12) 0.0320(5) Uani 1 1 d . . . . .
C2 C 0.4790(3) 0.4720(3) 0.82297(14) 0.0396(6) Uani 1 1 d . . . . .
H2 H 0.5253 0.4735 0.7850 0.047 Uiso 1 1 calc R . . . .
C3 C 0.4393(4) 0.3413(3) 0.84431(17) 0.0501(7) Uani 1 1 d . . . . .
H3 H 0.4586 0.2559 0.8206 0.060 Uiso 1 1 calc R . . . .
C4 C 0.3708(4) 0.3368(3) 0.90110(18) 0.0525(8) Uani 1 1 d . . . . .
H4 H 0.3439 0.2488 0.9155 0.063 Uiso 1 1 calc R . . . .
C5 C 0.3429(4) 0.4643(3) 0.93591(16) 0.0512(7) Uani 1 1 d . . . . .
H5 H 0.2964 0.4621 0.9738 0.061 Uiso 1 1 calc R . . . .
C6 C 0.3837(3) 0.5958(3) 0.91478(14) 0.0414(6) Uani 1 1 d . . . . .
H6 H 0.3662 0.6810 0.9392 0.050 Uiso 1 1 calc R . . . .
C7 C 0.4927(3) 0.7454(2) 0.83571(12) 0.0304(5) Uani 1 1 d . . . . .
C8 C 0.5878(3) 0.8397(3) 0.88737(12) 0.0322(5) Uani 1 1 d . . . . .
C9 C 0.5535(3) 0.9826(3) 0.90221(14) 0.0410(6) Uani 1 1 d . . . . .
H9 H 0.4700 1.0210 0.8790 0.049 Uiso 1 1 calc R . . . .
C10 C 0.6423(4) 1.0686(3) 0.95121(16) 0.0518(7) Uani 1 1 d . . . . .
H10 H 0.6183 1.1643 0.9603 0.062 Uiso 1 1 calc R . . . .
C11 C 0.7655(4) 1.0136(4) 0.98649(15) 0.0539(8) Uani 1 1 d . . . . .
H11 H 0.8256 1.0721 1.0188 0.065 Uiso 1 1 calc R . . . .
C12 C 0.7994(3) 0.8718(4) 0.97380(15) 0.0490(7) Uani 1 1 d . . . . .
H12 H 0.8819 0.8339 0.9980 0.059 Uiso 1 1 calc R . . . .
C13 C 0.7107(3) 0.7844(3) 0.92470(13) 0.0384(6) Uani 1 1 d . . . . .
H13 H 0.7339 0.6882 0.9168 0.046 Uiso 1 1 calc R . . . .
C14 C 0.4399(2) 0.7843(2) 0.77481(12) 0.0295(5) Uani 1 1 d . . . . .
C15 C 0.4840(3) 0.9191(2) 0.74655(12) 0.0318(5) Uani 1 1 d . . . . .
C16 C 0.3776(3) 0.9909(3) 0.70671(16) 0.0452(6) Uani 1 1 d . . . . .
H16 H 0.2789 0.9567 0.6996 0.054 Uiso 1 1 calc R . . . .
C17 C 0.4179(4) 1.1141(4) 0.67733(19) 0.0584(8) Uani 1 1 d . . . . .
H17 H 0.3455 1.1618 0.6513 0.070 Uiso 1 1 calc R . . . .
C18 C 0.5623(4) 1.1651(3) 0.68636(17) 0.0528(7) Uani 1 1 d . . . . .
H18 H 0.5883 1.2471 0.6667 0.063 Uiso 1 1 calc R . . . .
C19 C 0.6691(3) 1.0942(3) 0.72487(15) 0.0465(7) Uani 1 1 d . . . . .
H19 H 0.7678 1.1284 0.7310 0.056 Uiso 1 1 calc R . . . .
C20 C 0.6309(3) 0.9722(3) 0.75467(13) 0.0373(5) Uani 1 1 d . . . . .
H20 H 0.7045 0.9252 0.7804 0.045 Uiso 1 1 calc R . . . .
C21 C 0.3259(3) 0.6874(2) 0.73123(12) 0.0295(5) Uani 1 1 d . . . . .
C22 C 0.3683(3) 0.6057(2) 0.67582(12) 0.0298(5) Uani 1 1 d . . . . .
C23 C 0.5144(3) 0.6179(3) 0.65708(12) 0.0344(5) Uani 1 1 d . . . . .
H23 H 0.5828 0.6853 0.6806 0.041 Uiso 1 1 calc R . . . .
C24 C 0.5562(3) 0.5336(3) 0.60567(13) 0.0371(5) Uani 1 1 d . . . . .
H24 H 0.6522 0.5436 0.5945 0.045 Uiso 1 1 calc R . . . .
C25 C 0.4532(3) 0.4303(3) 0.56896(13) 0.0370(5) Uani 1 1 d . . . . .
H25 H 0.4823 0.3730 0.5338 0.044 Uiso 1 1 calc R . . . .
C26 C 0.3138(3) 0.4147(3) 0.58470(13) 0.0345(5) Uani 1 1 d . . . . .
H26 H 0.2482 0.3464 0.5601 0.041 Uiso 1 1 calc R . . . .
C27 C 0.2639(3) 0.5011(2) 0.63861(12) 0.0303(5) Uani 1 1 d . . . . .
C28 C 0.1209(3) 0.4824(3) 0.65643(12) 0.0329(5) Uani 1 1 d . . . . .
C29 C 0.0747(3) 0.5721(3) 0.70832(13) 0.0331(5) Uani 1 1 d . . . . .
C30 C -0.0724(3) 0.5620(3) 0.72561(15) 0.0400(6) Uani 1 1 d . . . . .
H30 H -0.1408 0.4954 0.7016 0.048 Uiso 1 1 calc R . . . .
C31 C -0.1154(3) 0.6477(3) 0.77661(16) 0.0444(6) Uani 1 1 d . . . . .
H31 H -0.2122 0.6389 0.7871 0.053 Uiso 1 1 calc R . . . .
C32 C -0.0129(3) 0.7499(3) 0.81360(15) 0.0432(6) Uani 1 1 d . . . . .
H32 H -0.0432 0.8087 0.8480 0.052 Uiso 1 1 calc R . . . .
C33 C 0.1293(3) 0.7633(3) 0.79953(13) 0.0370(5) Uani 1 1 d . . . . .
H33 H 0.1952 0.8304 0.8249 0.044 Uiso 1 1 calc R . . . .
C34 C 0.1800(3) 0.6756(2) 0.74610(12) 0.0306(5) Uani 1 1 d . . . . .
C35 C 0.0186(3) 0.3654(3) 0.62078(15) 0.0441(7) Uani 1 1 d . . . . .
C36 C -0.0799(12) 0.4109(10) 0.5572(5) 0.0362(19) Uani 0.5 1 d . U P A 1
H36 H -0.0747 0.5037 0.5435 0.043 Uiso 0.5 1 calc R . P A 1
C37 C -0.1739(6) 0.3055(9) 0.5232(3) 0.0383(14) Uani 0.5 1 d . U P A 1
H37 H -0.2373 0.3298 0.4864 0.046 Uiso 0.5 1 calc R . P A 1
C38 C -0.1807(8) 0.1580(11) 0.5413(4) 0.0372(16) Uani 0.5 1 d . U P A 1
C39 C -0.2746(8) 0.0487(10) 0.5103(4) 0.0584(19) Uani 0.5 1 d . U P A 1
H39 H -0.3411 0.0651 0.4731 0.070 Uiso 0.5 1 calc R . P A 1
C40 C -0.2697(12) -0.1000(10) 0.5371(7) 0.077(3) Uani 0.5 1 d . U P A 1
H40 H -0.3343 -0.1738 0.5164 0.092 Uiso 0.5 1 calc R . P A 1
C41 C -0.1763(9) -0.1240(7) 0.5884(5) 0.067(2) Uani 0.5 1 d . U P A 1
H41 H -0.1736 -0.2164 0.6029 0.080 Uiso 0.5 1 calc R . P A 1
C42 C -0.0818(7) -0.0194(5) 0.6222(4) 0.0512(15) Uani 0.5 1 d . U P A 1
H42 H -0.0164 -0.0400 0.6592 0.061 Uiso 0.5 1 calc R . P A 1
C43 C -0.0851(9) 0.1265(7) 0.5991(5) 0.0300(14) Uani 0.5 1 d . U P A 1
C44 C 0.0072(9) 0.2403(9) 0.6335(4) 0.0325(18) Uani 0.5 1 d . U P A 1
H44 H 0.0677 0.2160 0.6713 0.039 Uiso 0.5 1 calc R . P A 1
C36A C -0.0692(12) 0.3630(11) 0.5709(5) 0.048(2) Uani 0.5 1 d . U P A 2
H36A H -0.0846 0.4484 0.5504 0.057 Uiso 0.5 1 calc R . P A 2
C37A C -0.1546(11) 0.2297(18) 0.5401(5) 0.061(3) Uani 0.5 1 d . U P A 2
C38A C -0.2492(11) 0.2293(11) 0.4870(5) 0.081(2) Uani 0.5 1 d . U P A 2
H38A H -0.2628 0.3126 0.4647 0.098 Uiso 0.5 1 calc R . P A 2
C39A C -0.3313(13) 0.1024(11) 0.4631(6) 0.094(3) Uani 0.5 1 d . U P A 2
H39A H -0.4015 0.1012 0.4254 0.112 Uiso 0.5 1 calc R . P A 2
C40A C -0.3054(12) -0.0306(17) 0.4984(7) 0.088(3) Uani 0.5 1 d . U P A 2
H40A H -0.3561 -0.1157 0.4806 0.106 Uiso 0.5 1 calc R . P A 2
C41A C -0.2233(14) -0.0320(18) 0.5478(7) 0.097(3) Uani 0.5 1 d . U P A 2
H41A H -0.2125 -0.1144 0.5708 0.117 Uiso 0.5 1 calc R . P A 2
C42A C -0.1356(15) 0.1070(13) 0.5723(8) 0.065(3) Uani 0.5 1 d . U P A 2
C43A C -0.0424(13) 0.0965(10) 0.6270(7) 0.069(2) Uani 0.5 1 d . U P A 2
H43A H -0.0312 0.0092 0.6462 0.082 Uiso 0.5 1 calc R . P A 2
C44A C 0.0386(10) 0.2201(10) 0.6552(5) 0.0419(19) Uani 0.5 1 d . U P A 2
H44A H 0.1042 0.2167 0.6942 0.050 Uiso 0.5 1 calc R . P A 2
Cl0A Cl -0.0012(5) 0.1370(4) 0.8520(2) 0.0668(8) Uani 0.5 1 d . . P B 1
Cl2 Cl -0.085(10) 0.387(8) 0.930(5) 0.1174(6) Uani 0.5 1 d . . P B 1
C9AA C -0.1288(14) 0.3082(14) 0.8671(7) 0.110(4) Uani 0.5 1 d . . P B 1
H9AA H -0.1222 0.3723 0.8323 0.132 Uiso 0.5 1 calc R . P B 1
H9AB H -0.2322 0.2751 0.8643 0.132 Uiso 0.5 1 calc R . P B 1
Cl1 Cl 0.0286(8) 0.1538(7) 0.8380(4) 0.126(3) Uani 0.5 1 d . . P C 2
Cl15 Cl -0.085(10) 0.387(8) 0.930(5) 0.1174(6) Uani 0.5 1 d . . P C 2
C0BA C -0.0166(12) 0.3210(9) 0.8468(5) 0.081(3) Uani 0.5 1 d . . P C 2
H0BA H -0.0947 0.3378 0.8111 0.098 Uiso 0.5 1 calc R . P C 2
H0BB H 0.0696 0.3807 0.8414 0.098 Uiso 0.5 1 calc R . P C 2


_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
C1 C2 1.393(4) . ?
C1 C6 1.393(4) . ?
C1 C7 1.497(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.486(3) . ?
C7 C14 1.352(4) . ?
C8 C9 1.389(4) . ?
C8 C13 1.393(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.372(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.394(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.489(3) . ?
C14 C21 1.504(3) . ?
C15 C16 1.392(4) . ?
C15 C20 1.391(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.397(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.363(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.375(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.387(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.414(3) . ?
C21 C34 1.396(3) . ?
C22 C23 1.427(3) . ?
C22 C27 1.440(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.359(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.421(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.348(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.438(3) . ?
C27 C28 1.399(3) . ?
C28 C29 1.409(4) . ?
C28 C35 1.492(4) . ?
C29 C30 1.422(3) . ?
C29 C34 1.442(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.364(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.415(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.358(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.440(3) . ?
C35 C36 1.566(9) . ?
C35 C44 1.217(9) . ?
C35 C36A 1.206(12) . ?
C35 C44A 1.575(10) . ?
C36 H36 0.9300 . ?
C36 C37 1.368(12) . ?
C37 H37 0.9300 . ?
C37 C38 1.449(12) . ?
C38 C39 1.369(11) . ?
C38 C43 1.422(11) . ?
C39 H39 0.9300 . ?
C39 C40 1.526(15) . ?
C40 H40 0.9300 . ?
C40 C41 1.293(17) . ?
C41 H41 0.9300 . ?
C41 C42 1.363(9) . ?
C42 H42 0.9300 . ?
C42 C43 1.470(9) . ?
C43 C44 1.416(12) . ?
C44 H44 0.9300 . ?
C36A H36A 0.9300 . ?
C36A C37A 1.496(17) . ?
C37A C38A 1.291(15) . ?
C37A C42A 1.364(19) . ?
C38A H38A 0.9300 . ?
C38A C39A 1.400(14) . ?
C39A H39A 0.9300 . ?
C39A C40A 1.49(2) . ?
C40A H40A 0.9300 . ?
C40A C41A 1.17(2) . ?
C41A H41A 0.9300 . ?
C41A C42A 1.518(18) . ?
C42A C43A 1.319(17) . ?
C43A H43A 0.9300 . ?
C43A C44A 1.393(14) . ?
C44A H44A 0.9300 . ?
Cl0A C9AA 2.012(15) . ?
Cl2 C9AA 1.44(10) . ?
C9AA H9AA 0.9700 . ?
C9AA H9AB 0.9700 . ?
Cl1 C0BA 1.618(12) . ?
Cl15 C0BA 1.95(11) . ?
C0BA H0BA 0.9700 . ?
C0BA H0BB 0.9700 . ?

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
C2 C1 C6 118.1(2) . . ?
C2 C1 C7 122.5(2) . . ?
C6 C1 C7 119.4(2) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(3) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.7(3) . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C1 114.4(2) . . ?
C14 C7 C1 120.9(2) . . ?
C14 C7 C8 124.6(2) . . ?
C9 C8 C7 121.6(2) . . ?
C9 C8 C13 118.0(2) . . ?
C13 C8 C7 120.4(2) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.7(3) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 120.7(3) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C7 C14 C15 125.1(2) . . ?
C7 C14 C21 119.0(2) . . ?
C15 C14 C21 115.9(2) . . ?
C16 C15 C14 119.5(2) . . ?
C20 C15 C14 122.5(2) . . ?
C20 C15 C16 117.8(2) . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.5(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(3) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.4(3) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 H20 119.6 . . ?
C19 C20 C15 120.9(2) . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C14 119.6(2) . . ?
C34 C21 C14 120.4(2) . . ?
C34 C21 C22 120.0(2) . . ?
C21 C22 C23 122.2(2) . . ?
C21 C22 C27 119.4(2) . . ?
C23 C22 C27 118.4(2) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.6(2) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(2) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.5(2) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.7(2) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 C22 117.7(2) . . ?
C28 C27 C22 120.3(2) . . ?
C28 C27 C26 121.9(2) . . ?
C27 C28 C29 120.2(2) . . ?
C27 C28 C35 119.5(2) . . ?
C29 C28 C35 120.3(2) . . ?
C28 C29 C30 122.0(2) . . ?
C28 C29 C34 119.3(2) . . ?
C30 C29 C34 118.7(2) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.6(2) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0(2) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.9(2) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.2(2) . . ?
C34 C33 H33 119.4 . . ?
C21 C34 C29 120.4(2) . . ?
C21 C34 C33 121.9(2) . . ?
C33 C34 C29 117.7(2) . . ?
C28 C35 C36 114.4(4) . . ?
C28 C35 C44A 111.3(4) . . ?
C44 C35 C28 128.3(4) . . ?
C44 C35 C36 117.2(5) . . ?
C36A C35 C28 131.6(6) . . ?
C36A C35 C44A 117.0(6) . . ?
C35 C36 H36 122.1 . . ?
C37 C36 C35 115.8(7) . . ?
C37 C36 H36 122.1 . . ?
C36 C37 H37 118.1 . . ?
C36 C37 C38 123.9(6) . . ?
C38 C37 H37 118.1 . . ?
C39 C38 C37 126.7(9) . . ?
C39 C38 C43 117.1(10) . . ?
C43 C38 C37 116.2(6) . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.8(10) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(8) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 118.6 . . ?
C40 C41 C42 122.7(8) . . ?
C42 C41 H41 118.6 . . ?
C41 C42 H42 120.6 . . ?
C41 C42 C43 118.7(8) . . ?
C43 C42 H42 120.6 . . ?
C38 C43 C42 121.2(8) . . ?
C44 C43 C38 117.7(6) . . ?
C44 C43 C42 121.1(8) . . ?
C35 C44 C43 129.2(7) . . ?
C35 C44 H44 115.4 . . ?
C43 C44 H44 115.4 . . ?
C35 C36A H36A 118.3 . . ?
C35 C36A C37A 123.3(10) . . ?
C37A C36A H36A 118.3 . . ?
C38A C37A C36A 122.5(14) . . ?
C38A C37A C42A 119.8(15) . . ?
C42A C37A C36A 117.6(10) . . ?
C37A C38A H38A 120.3 . . ?
C37A C38A C39A 119.4(12) . . ?
C39A C38A H38A 120.3 . . ?
C38A C39A H39A 120.3 . . ?
C38A C39A C40A 119.5(12) . . ?
C40A C39A H39A 120.3 . . ?
C39A C40A H40A 118.8 . . ?
C41A C40A C39A 122.4(18) . . ?
C41A C40A H40A 118.8 . . ?
C40A C41A H41A 121.6 . . ?
C40A C41A C42A 117(2) . . ?
C42A C41A H41A 121.6 . . ?
C37A C42A C41A 122.0(16) . . ?
C43A C42A C37A 124.4(10) . . ?
C43A C42A C41A 113.6(13) . . ?
C42A C43A H43A 121.0 . . ?
C42A C43A C44A 118.1(10) . . ?
C44A C43A H43A 121.0 . . ?
C35 C44A H44A 120.2 . . ?
C43A C44A C35 119.6(10) . . ?
C43A C44A H44A 120.2 . . ?
Cl0A C9AA H9AA 109.0 . . ?
Cl0A C9AA H9AB 109.0 . . ?
Cl2 C9AA Cl0A 113(3) . . ?
Cl2 C9AA H9AA 109.0 . . ?
Cl2 C9AA H9AB 109.0 . . ?
H9AA C9AA H9AB 107.8 . . ?
Cl1 C0BA Cl15 117(2) . . ?
Cl1 C0BA H0BA 108.1 . . ?
Cl1 C0BA H0BB 108.1 . . ?
Cl15 C0BA H0BA 108.1 . . ?
Cl15 C0BA H0BB 108.1 . . ?
H0BA C0BA H0BB 107.3 . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.131
_oxdiff_exptl_absorpt_empirical_full_min 0.548
