# Electronic Supplementary Material (ESI) for ChemComm.
# 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 
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data_181126_zc_81123_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1981448'
loop_
_audit_author_name
_audit_author_address
'chi zhang'
;zhejiang University
China
;
_audit_update_record             
;
2020-02-03 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_audit_creation_date             2018-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H30 N2'
_chemical_formula_sum            'C40 H30 N2'
_chemical_formula_weight         538.66
_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 0.0033 0.0016 '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'
N N 0.0061 0.0033 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.1968(3)
_cell_length_b                   17.0333(4)
_cell_length_c                   19.6066(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.9460(10)
_cell_angle_gamma                90
_cell_volume                     4311.82(18)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      30.92
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1299 before and 0.0638 after correction.
The Ratio of minimum to maximum transmission is 0.8605.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.419
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            49754
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.005
_diffrn_reflns_theta_min         2.391
_diffrn_ambient_temperature      170.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8358
_reflns_number_total             13711
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         13711
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0778
_refine_ls_restrained_S_all      1.038
_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)+(0.0765P)²+2.8479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.2185
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 N3-C47
 1.45 with sigma of 0.001
3.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C39(H39A,H39B), C47(H47A,H47B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C26(H26),
  C28(H28), C29(H29), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36),
 C38(H38), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C48(H48), C50(H50),
  C51(H51), C52(H52), C54(H54), C56(H56), C57(H57), C59(H59), C60(H60)
;
_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
N1 N 0.68495(15) 0.70635(11) 0.86584(10) 0.0396(4) Uani 1 1 d . . . . .
N2 N 0.58092(15) 0.36510(13) 0.44138(10) 0.0457(5) Uani 1 1 d . . . . .
C1 C 0.85786(16) 0.63548(12) 0.82283(11) 0.0341(4) Uani 1 1 d . . . . .
H1 H 0.790943 0.623842 0.796069 0.041 Uiso 1 1 calc R . . . .
C2 C 0.86632(17) 0.67818(12) 0.88416(11) 0.0363(5) Uani 1 1 d . . . . .
C3 C 0.96400(19) 0.69433(14) 0.92406(12) 0.0444(5) Uani 1 1 d . . . . .
H3 H 0.970782 0.722869 0.966399 0.053 Uiso 1 1 calc R . . . .
C4 C 1.05089(18) 0.66881(14) 0.90201(13) 0.0470(6) Uani 1 1 d . . . . .
H4 H 1.117545 0.680194 0.929280 0.056 Uiso 1 1 calc R . . . .
C5 C 1.04244(17) 0.62655(13) 0.84029(12) 0.0404(5) Uani 1 1 d . . . . .
H5 H 1.103160 0.609366 0.825812 0.048 Uiso 1 1 calc R . . . .
C6 C 0.94476(15) 0.60928(12) 0.79950(11) 0.0335(4) Uani 1 1 d . . . . .
C7 C 0.93312(15) 0.56503(12) 0.73310(11) 0.0328(4) Uani 1 1 d . . . . .
C8 C 1.00407(15) 0.50763(12) 0.72280(11) 0.0343(4) Uani 1 1 d . . . . .
H8 H 1.063288 0.497820 0.758518 0.041 Uiso 1 1 calc R . . . .
C9 C 0.98974(15) 0.46474(12) 0.66150(11) 0.0342(4) Uani 1 1 d . . . . .
H9 H 1.039314 0.426108 0.655937 0.041 Uiso 1 1 calc R . . . .
C10 C 0.90384(15) 0.47730(12) 0.60785(11) 0.0319(4) Uani 1 1 d . . . . .
C11 C 0.83359(16) 0.53547(13) 0.61750(11) 0.0366(5) Uani 1 1 d . . . . .
H11 H 0.774726 0.545659 0.581608 0.044 Uiso 1 1 calc R . . . .
C12 C 0.84850(16) 0.57833(13) 0.67848(11) 0.0375(5) Uani 1 1 d . . . . .
H12 H 0.799896 0.617969 0.683437 0.045 Uiso 1 1 calc R . . . .
C13 C 0.88517(15) 0.42996(11) 0.54300(11) 0.0308(4) Uani 1 1 d . . . . .
C14 C 0.96678(16) 0.40542(12) 0.51217(12) 0.0371(5) Uani 1 1 d . . . . .
H14 H 1.035953 0.419106 0.533274 0.045 Uiso 1 1 calc R . . . .
C15 C 0.94785(18) 0.36159(13) 0.45149(13) 0.0416(5) Uani 1 1 d . . . . .
H15 H 1.003829 0.345455 0.431139 0.050 Uiso 1 1 calc R . . . .
C16 C 0.84703(18) 0.34117(13) 0.42030(12) 0.0396(5) Uani 1 1 d . . . . .
H16 H 0.834262 0.310660 0.378837 0.048 Uiso 1 1 calc R . . . .
C17 C 0.76456(16) 0.36524(12) 0.44956(11) 0.0337(4) Uani 1 1 d . . . . .
C18 C 0.78440(15) 0.40909(12) 0.51066(11) 0.0329(4) Uani 1 1 d . . . . .
H18 H 0.728224 0.425181 0.530830 0.039 Uiso 1 1 calc R . . . .
C19 C 0.65734(17) 0.34525(13) 0.41515(12) 0.0386(5) Uani 1 1 d . . . . .
H19 H 0.645272 0.316927 0.372493 0.046 Uiso 1 1 calc R . . . .
C20 C 0.47737(18) 0.34481(16) 0.40315(12) 0.0469(6) Uani 1 1 d . . . . .
H20A H 0.480052 0.293975 0.379107 0.056 Uiso 1 1 calc R . . . .
H20B H 0.453218 0.385279 0.367225 0.056 Uiso 1 1 calc R . . . .
C21 C 0.40165(16) 0.33889(12) 0.45071(11) 0.0339(4) Uani 1 1 d . . . . .
C22 C 0.31806(16) 0.28736(12) 0.43591(12) 0.0366(5) Uani 1 1 d . . . . .
H22 H 0.309509 0.254229 0.396149 0.044 Uiso 1 1 calc R . . . .
C23 C 0.24721(17) 0.28440(13) 0.47924(12) 0.0395(5) Uani 1 1 d . . . . .
H23 H 0.189825 0.249628 0.468549 0.047 Uiso 1 1 calc R . . . .
C24 C 0.25929(16) 0.33159(13) 0.53789(12) 0.0374(5) Uani 1 1 d . . . . .
H24 H 0.210480 0.328752 0.567262 0.045 Uiso 1 1 calc R . . . .
C25 C 0.34323(15) 0.38352(12) 0.55408(11) 0.0317(4) Uani 1 1 d . . . . .
C26 C 0.41275(15) 0.38644(12) 0.50948(11) 0.0338(4) Uani 1 1 d . . . . .
H26 H 0.469406 0.421940 0.519494 0.041 Uiso 1 1 calc R . . . .
C27 C 0.35928(15) 0.43321(12) 0.61761(11) 0.0317(4) Uani 1 1 d . . . . .
C28 C 0.27607(16) 0.46436(13) 0.64230(12) 0.0365(5) Uani 1 1 d . . . . .
H28 H 0.207384 0.453292 0.618253 0.044 Uiso 1 1 calc R . . . .
C29 C 0.29181(16) 0.51117(13) 0.70130(11) 0.0363(5) Uani 1 1 d . . . . .
H29 H 0.233579 0.531990 0.716642 0.044 Uiso 1 1 calc R . . . .
C30 C 0.39092(15) 0.52845(12) 0.73866(11) 0.0318(4) Uani 1 1 d . . . . .
C31 C 0.47459(15) 0.49694(13) 0.71412(11) 0.0355(4) Uani 1 1 d . . . . .
H31 H 0.543233 0.507575 0.738494 0.043 Uiso 1 1 calc R . . . .
C32 C 0.45896(16) 0.45053(13) 0.65490(11) 0.0356(4) Uani 1 1 d . . . . .
H32 H 0.517153 0.430033 0.639297 0.043 Uiso 1 1 calc R . . . .
C33 C 0.40697(15) 0.57813(12) 0.80191(11) 0.0324(4) Uani 1 1 d . . . . .
C34 C 0.33852(17) 0.57515(13) 0.84753(12) 0.0394(5) Uani 1 1 d . . . . .
H34 H 0.280750 0.540661 0.837843 0.047 Uiso 1 1 calc R . . . .
C35 C 0.35371(19) 0.62178(14) 0.90669(12) 0.0439(5) Uani 1 1 d . . . . .
H35 H 0.306358 0.619189 0.937117 0.053 Uiso 1 1 calc R . . . .
C36 C 0.43750(18) 0.67199(14) 0.92151(12) 0.0405(5) Uani 1 1 d . . . . .
H36 H 0.447569 0.703580 0.962290 0.049 Uiso 1 1 calc R . . . .
C37 C 0.50753(16) 0.67686(12) 0.87730(11) 0.0350(4) Uani 1 1 d . . . . .
C38 C 0.49157(15) 0.62957(12) 0.81812(11) 0.0331(4) Uani 1 1 d . . . . .
H38 H 0.539223 0.632211 0.787912 0.040 Uiso 1 1 calc R . . . .
C39 C 0.59676(18) 0.73389(15) 0.89319(13) 0.0449(5) Uani 1 1 d . . . . .
H39A H 0.574102 0.785567 0.872396 0.054 Uiso 1 1 calc R . . . .
H39B H 0.617975 0.740828 0.944292 0.054 Uiso 1 1 calc R . . . .
C40 C 0.77291(18) 0.70624(13) 0.90655(12) 0.0395(5) Uani 1 1 d . . . . .
H40 H 0.778814 0.724816 0.952892 0.047 Uiso 1 1 calc R . . . .
N3 N 0.45657(14) 0.30731(12) 0.79777(11) 0.0466(5) Uani 1 1 d D . . . .
C41 C 0.65020(16) 0.38648(12) 0.85151(12) 0.0365(5) Uani 1 1 d . . . . .
H41 H 0.597213 0.388201 0.877712 0.044 Uiso 1 1 calc R . . . .
C42 C 0.74047(16) 0.42902(12) 0.87410(11) 0.0350(4) Uani 1 1 d . . . . .
C43 C 0.81745(19) 0.42583(15) 0.83503(13) 0.0459(6) Uani 1 1 d . . . . .
H43 H 0.880058 0.454202 0.850081 0.055 Uiso 1 1 calc R . . . .
C44 C 0.8036(2) 0.38185(16) 0.77472(14) 0.0520(6) Uani 1 1 d . . . . .
H44 H 0.855979 0.380805 0.748027 0.062 Uiso 1 1 calc R . . . .
C45 C 0.71340(19) 0.33928(14) 0.75308(13) 0.0453(5) Uani 1 1 d . . . . .
H45 H 0.704639 0.308482 0.711877 0.054 Uiso 1 1 calc R . . . .
C46 C 0.63579(17) 0.34118(13) 0.79098(12) 0.0389(5) Uani 1 1 d . . . . .
C47 C 0.54240(18) 0.2971(2) 0.76354(16) 0.0691(9) Uani 1 1 d D . . . .
H47A H 0.518682 0.311291 0.713838 0.083 Uiso 1 1 calc R . . . .
H47B H 0.560578 0.240593 0.765276 0.083 Uiso 1 1 calc R . . . .
C48 C 0.3646(2) 0.2896(2) 0.75891(15) 0.0637(8) Uani 1 1 d . . . . .
H48 H 0.357885 0.262743 0.715730 0.076 Uiso 1 1 calc R . . . .
C49 C 0.27275(17) 0.31391(14) 0.78655(11) 0.0408(5) Uani 1 1 d . . . . .
C50 C 0.17435(18) 0.28917(14) 0.75351(12) 0.0423(5) Uani 1 1 d . . . . .
H50 H 0.165137 0.259234 0.711801 0.051 Uiso 1 1 calc R . . . .
C51 C 0.09006(18) 0.30853(13) 0.78190(12) 0.0423(5) Uani 1 1 d . . . . .
H51 H 0.022742 0.291652 0.759571 0.051 Uiso 1 1 calc R . . . .
C52 C 0.10293(17) 0.35232(13) 0.84264(12) 0.0384(5) Uani 1 1 d . . . . .
H52 H 0.044514 0.364324 0.862052 0.046 Uiso 1 1 calc R . . . .
C53 C 0.20102(16) 0.37903(12) 0.87565(11) 0.0346(4) Uani 1 1 d . . . . .
C54 C 0.28454(17) 0.35935(13) 0.84639(12) 0.0387(5) Uani 1 1 d . . . . .
H54 H 0.351665 0.377454 0.867857 0.046 Uiso 1 1 calc R . . . .
C55 C 0.21571(16) 0.42779(12) 0.94003(11) 0.0347(4) Uani 1 1 d . . . . .
C56 C 0.13565(17) 0.47307(14) 0.95599(12) 0.0404(5) Uani 1 1 d . . . . .
H56 H 0.069876 0.472611 0.925120 0.048 Uiso 1 1 calc R . . . .
C57 C 0.14957(18) 0.51865(14) 1.01564(12) 0.0421(5) Uani 1 1 d . . . . .
H57 H 0.093018 0.548068 1.025298 0.051 Uiso 1 1 calc R . . . .
C58 C 0.24490(16) 0.52206(12) 1.06161(11) 0.0348(4) Uani 1 1 d . . . . .
C59 C 0.32608(18) 0.47803(13) 1.04560(12) 0.0422(5) Uani 1 1 d . . . . .
H59 H 0.392342 0.479916 1.075838 0.051 Uiso 1 1 calc R . . . .
C60 C 0.31168(18) 0.43173(13) 0.98650(12) 0.0411(5) Uani 1 1 d . . . . .
H60 H 0.368138 0.401928 0.977182 0.049 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
N1 C39 1.456(3) . ?
N1 C40 1.265(3) . ?
N2 C19 1.269(3) . ?
N2 C20 1.458(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.390(3) . ?
C1 C6 1.393(3) . ?
C2 C3 1.390(3) . ?
C2 C40 1.471(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(3) . ?
C6 C7 1.485(3) . ?
C7 C8 1.397(3) . ?
C7 C12 1.396(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(3) . ?
C10 C11 1.396(3) . ?
C10 C13 1.483(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.403(3) . ?
C13 C18 1.396(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(3) . ?
C17 C18 1.390(3) . ?
C17 C19 1.476(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.505(3) . ?
C21 C22 1.392(3) . ?
C21 C26 1.391(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.402(3) . ?
C25 C26 1.393(3) . ?
C25 C27 1.484(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.393(3) . ?
C27 C32 1.398(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(3) . ?
C30 C31 1.400(3) . ?
C30 C33 1.480(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.398(3) . ?
C33 C38 1.403(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.394(3) . ?
C37 C38 1.392(3) . ?
C37 C39 1.508(3) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40 0.9500 . ?
N3 C47 1.4418(10) . ?
N3 C48 1.327(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.386(3) . ?
C41 C46 1.395(3) . ?
C42 C43 1.394(3) . ?
C42 C58 1.490(3) 3_667 ?
C43 H43 0.9500 . ?
C43 C44 1.380(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.383(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.385(3) . ?
C46 C47 1.449(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48 0.9500 . ?
C48 C49 1.486(4) . ?
C49 C50 1.391(3) . ?
C49 C54 1.387(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.383(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.385(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.398(3) . ?
C53 C54 1.385(3) . ?
C53 C55 1.490(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.395(3) . ?
C55 C60 1.400(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.384(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.389(3) . ?
C58 C59 1.396(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.382(3) . ?
C60 H60 0.9500 . ?

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
C40 N1 C39 117.8(2) . . ?
C19 N2 C20 117.9(2) . . ?
C2 C1 H1 119.1 . . ?
C2 C1 C6 121.83(19) . . ?
C6 C1 H1 119.1 . . ?
C1 C2 C3 119.3(2) . . ?
C1 C2 C40 120.39(19) . . ?
C3 C2 C40 120.3(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 120.9(2) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 117.9(2) . . ?
C1 C6 C7 120.52(18) . . ?
C5 C6 C7 121.6(2) . . ?
C8 C7 C6 122.10(18) . . ?
C12 C7 C6 120.75(19) . . ?
C12 C7 C8 117.14(19) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.28(19) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.15(19) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C11 117.74(19) . . ?
C9 C10 C13 121.91(18) . . ?
C11 C10 C13 120.33(18) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.89(19) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 H12 119.1 . . ?
C11 C12 C7 121.8(2) . . ?
C11 C12 H12 119.1 . . ?
C14 C13 C10 121.68(18) . . ?
C18 C13 C10 120.12(18) . . ?
C18 C13 C14 118.20(19) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.9(2) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.3(2) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C19 120.1(2) . . ?
C18 C17 C16 119.3(2) . . ?
C18 C17 C19 120.65(19) . . ?
C13 C18 H18 119.3 . . ?
C17 C18 C13 121.35(19) . . ?
C17 C18 H18 119.3 . . ?
N2 C19 C17 121.4(2) . . ?
N2 C19 H19 119.3 . . ?
C17 C19 H19 119.3 . . ?
N2 C20 H20A 109.3 . . ?
N2 C20 H20B 109.3 . . ?
N2 C20 C21 111.68(19) . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C22 C21 C20 120.8(2) . . ?
C26 C21 C20 120.31(19) . . ?
C26 C21 C22 118.9(2) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.71(19) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.3(2) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C27 121.24(19) . . ?
C26 C25 C24 118.20(19) . . ?
C26 C25 C27 120.55(18) . . ?
C21 C26 C25 121.94(19) . . ?
C21 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C28 C27 C25 121.52(18) . . ?
C28 C27 C32 117.51(19) . . ?
C32 C27 C25 120.97(18) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.11(19) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 119.2 . . ?
C28 C29 C30 121.57(19) . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C31 117.41(19) . . ?
C29 C30 C33 121.19(18) . . ?
C31 C30 C33 121.41(18) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.07(19) . . ?
C32 C31 H31 119.5 . . ?
C27 C32 H32 119.3 . . ?
C31 C32 C27 121.33(19) . . ?
C31 C32 H32 119.3 . . ?
C34 C33 C30 121.08(19) . . ?
C34 C33 C38 117.85(19) . . ?
C38 C33 C30 121.08(18) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.0(2) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.1(2) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.7(2) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 C39 120.0(2) . . ?
C38 C37 C36 118.6(2) . . ?
C38 C37 C39 121.4(2) . . ?
C33 C38 H38 119.1 . . ?
C37 C38 C33 121.7(2) . . ?
C37 C38 H38 119.1 . . ?
N1 C39 C37 111.46(18) . . ?
N1 C39 H39A 109.3 . . ?
N1 C39 H39B 109.3 . . ?
C37 C39 H39A 109.3 . . ?
C37 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
N1 C40 C2 121.9(2) . . ?
N1 C40 H40 119.1 . . ?
C2 C40 H40 119.1 . . ?
C48 N3 C47 114.7(2) . . ?
C42 C41 H41 119.4 . . ?
C42 C41 C46 121.2(2) . . ?
C46 C41 H41 119.4 . . ?
C41 C42 C43 118.7(2) . . ?
C41 C42 C58 121.0(2) . 3_667 ?
C43 C42 C58 120.3(2) . 3_667 ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.6(2) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.1(2) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.5(2) . . ?
C46 C45 H45 119.7 . . ?
C41 C46 C47 124.0(2) . . ?
C45 C46 C41 118.9(2) . . ?
C45 C46 C47 117.1(2) . . ?
N3 C47 C46 117.0(2) . . ?
N3 C47 H47A 108.0 . . ?
N3 C47 H47B 108.0 . . ?
C46 C47 H47A 108.0 . . ?
C46 C47 H47B 108.0 . . ?
H47A C47 H47B 107.3 . . ?
N3 C48 H48 121.8 . . ?
N3 C48 C49 116.4(2) . . ?
C49 C48 H48 121.8 . . ?
C50 C49 C48 119.9(2) . . ?
C54 C49 C48 120.5(2) . . ?
C54 C49 C50 119.6(2) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 C49 119.4(2) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 119.7 . . ?
C50 C51 C52 120.6(2) . . ?
C52 C51 H51 119.7 . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.7(2) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 C55 121.3(2) . . ?
C54 C53 C52 118.0(2) . . ?
C54 C53 C55 120.71(19) . . ?
C49 C54 H54 119.1 . . ?
C53 C54 C49 121.7(2) . . ?
C53 C54 H54 119.1 . . ?
C56 C55 C53 121.78(19) . . ?
C56 C55 C60 116.9(2) . . ?
C60 C55 C53 121.3(2) . . ?
C55 C56 H56 119.1 . . ?
C57 C56 C55 121.7(2) . . ?
C57 C56 H56 119.1 . . ?
C56 C57 H57 119.5 . . ?
C56 C57 C58 121.1(2) . . ?
C58 C57 H57 119.5 . . ?
C57 C58 C42 120.9(2) . 3_667 ?
C57 C58 C59 117.8(2) . . ?
C59 C58 C42 121.31(19) . 3_667 ?
C58 C59 H59 119.5 . . ?
C60 C59 C58 121.1(2) . . ?
C60 C59 H59 119.5 . . ?
C55 C60 H60 119.3 . . ?
C59 C60 C55 121.5(2) . . ?
C59 C60 H60 119.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_190925zc_2_0m
_database_code_depnum_ccdc_archive 'CCDC 1981450'
loop_
_audit_author_name
_audit_author_address
'chi zhang'
;zhejiang University
China
;
_audit_update_record             
;
2020-02-03 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_audit_creation_date             2019-09-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C H Cl3), C60 H51 N3'
_chemical_formula_sum            'C62 H53 Cl6 N3'
_chemical_formula_weight         1052.77
_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 0.0148 0.0070 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 '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                   13.119(3)
_cell_length_b                   15.227(2)
_cell_length_c                   15.449(4)
_cell_angle_alpha                106.247(6)
_cell_angle_beta                 109.671(8)
_cell_angle_gamma                101.252(7)
_cell_volume                     2643.3(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    632
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      48.90
_cell_measurement_theta_min      7.57
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    2.188
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1061 before and 0.0647 after correction.
The Ratio of minimum to maximum transmission is 0.8066.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1022
_diffrn_reflns_av_unetI/netI     0.1384
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29216
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.956
_diffrn_reflns_theta_min         2.776
_diffrn_ambient_temperature      169.95
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4719
_reflns_number_total             9977
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 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         0.768
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         9977
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1661
_refine_ls_R_factor_gt           0.0743
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.057
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0927P)²+0.4225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1785
_refine_ls_wR_factor_ref         0.2282
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1S(H1S), C2S(H2S)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C36(H36A,H36B), C53(H53A,H53B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C8(H8), C10(H10), C11(H11), C14(H14), C17(H17),
 C18(H18), C21(H21), C24(H24), C26(H26), C28(H28), C30(H30), C32(H32), C33(H33),
  C37(H37), C39(H39), C40(H40), C43(H43), C47(H47), C48(H48), C50(H50),
 C52(H52), C55(H55), C56(H56), C59(H59)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C22(H22A,H22B,H22C), C35(H35A,H35B,H35C), C44(H44A,H44B,
 H44C), C51(H51A,H51B,H51C), C60(H60A,H60B,H60C)
;
_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
Cl1 Cl 1.76689(13) 0.97067(13) 1.38293(12) 0.0717(5) Uani 1 1 d . . . . .
Cl2 Cl 1.70666(14) 0.82750(15) 1.46218(12) 0.0802(5) Uani 1 1 d . . . . .
Cl3 Cl 1.90910(16) 0.85330(15) 1.42436(14) 0.0864(6) Uani 1 1 d . . . . .
C1S C 1.8181(5) 0.9094(5) 1.4592(4) 0.0621(17) Uani 1 1 d . . . . .
H1S H 1.863796 0.958442 1.528069 0.075 Uiso 1 1 calc R . . . .
Cl4 Cl 2.11074(14) 0.73792(13) 1.87872(12) 0.0724(5) Uani 1 1 d . . . . .
Cl5 Cl 1.92688(16) 0.72659(18) 1.94191(15) 0.1016(7) Uani 1 1 d . . . . .
Cl6 Cl 2.16074(16) 0.79956(15) 2.08710(13) 0.0895(6) Uani 1 1 d . . . . .
C2S C 2.0642(6) 0.7342(9) 1.9702(6) 0.132(4) Uani 1 1 d . . . . .
H2S H 2.061188 0.667324 1.967636 0.159 Uiso 1 1 calc R . . . .
N1 N 1.6049(4) 1.1024(3) 1.4972(3) 0.0458(11) Uani 1 1 d . . . . .
N2 N 1.8772(3) 0.5552(3) 1.4017(3) 0.0401(10) Uani 1 1 d . . . . .
N3 N 1.4480(3) 0.5765(3) 1.5686(3) 0.0434(11) Uani 1 1 d . . . . .
C1 C 1.9083(4) 1.0033(3) 1.7263(3) 0.0330(11) Uani 1 1 d . . . . .
C2 C 1.9818(4) 0.9559(4) 1.7034(3) 0.0358(11) Uani 1 1 d . . . . .
H2 H 2.038968 0.987006 1.687277 0.043 Uiso 1 1 calc R . . . .
C3 C 1.9727(4) 0.8633(4) 1.7038(3) 0.0335(11) Uani 1 1 d . . . . .
C4 C 1.8914(4) 0.8197(4) 1.7307(3) 0.0324(11) Uani 1 1 d . . . . .
H4 H 1.884625 0.756465 1.730752 0.039 Uiso 1 1 calc R . . . .
C5 C 1.8197(4) 0.8667(3) 1.7575(3) 0.0320(11) Uani 1 1 d . . . . .
C6 C 1.8275(4) 0.9581(3) 1.7532(3) 0.0323(11) Uani 1 1 d . . . . .
H6 H 1.776937 0.989937 1.768890 0.039 Uiso 1 1 calc R . . . .
C7 C 1.9077(4) 1.0965(3) 1.7115(3) 0.0336(11) Uani 1 1 d . . . . .
C8 C 1.8053(4) 1.0986(3) 1.6461(3) 0.0338(11) Uani 1 1 d . . . . .
H8 H 1.739480 1.043097 1.616632 0.041 Uiso 1 1 calc R . . . .
C9 C 1.7965(4) 1.1796(4) 1.6227(4) 0.0369(12) Uani 1 1 d . . . . .
C10 C 1.8948(4) 1.2612(4) 1.6692(4) 0.0457(13) Uani 1 1 d . . . . .
H10 H 1.892116 1.317437 1.654483 0.055 Uiso 1 1 calc R . . . .
C11 C 1.9949(4) 1.2601(4) 1.7359(4) 0.0452(13) Uani 1 1 d . . . . .
H11 H 2.059599 1.316798 1.767855 0.054 Uiso 1 1 calc R . . . .
C12 C 2.0047(4) 1.1790(4) 1.7582(4) 0.0387(12) Uani 1 1 d . . . . .
C13 C 2.1168(4) 1.1825(4) 1.8294(4) 0.0515(14) Uani 1 1 d . . . . .
H13A H 2.103815 1.140585 1.865191 0.077 Uiso 1 1 calc GR . . . .
H13B H 2.158963 1.248973 1.876776 0.077 Uiso 1 1 calc GR . . . .
H13C H 2.161187 1.160266 1.793073 0.077 Uiso 1 1 calc GR . . . .
C14 C 1.6923(4) 1.1790(4) 1.5482(4) 0.0431(13) Uani 1 1 d . . . . .
H14 H 1.688831 1.236834 1.537063 0.052 Uiso 1 1 calc R . . . .
C15 C 1.5069(4) 1.1067(4) 1.4198(4) 0.0524(15) Uani 1 1 d . . . . .
H15A H 1.522188 1.172618 1.418728 0.063 Uiso 1 1 calc R . . . .
H15B H 1.438591 1.091894 1.433744 0.063 Uiso 1 1 calc R . . . .
C16 C 1.4851(4) 1.0351(4) 1.3208(4) 0.0428(13) Uani 1 1 d . . . . .
C17 C 1.4743(4) 1.0613(4) 1.2400(4) 0.0457(14) Uani 1 1 d . . . . .
H17 H 1.478408 1.125971 1.246408 0.055 Uiso 1 1 calc R . . . .
C18 C 1.4577(4) 0.9959(4) 1.1510(5) 0.0506(15) Uani 1 1 d . . . . .
H18 H 1.449683 1.016240 1.096978 0.061 Uiso 1 1 calc R . . . .
C19 C 1.4522(4) 0.8991(4) 1.1371(4) 0.0439(13) Uani 1 1 d . . . . .
C20 C 1.4641(4) 0.8725(4) 1.2194(4) 0.0382(12) Uani 1 1 d . . . . .
C21 C 1.4779(4) 0.9391(4) 1.3086(4) 0.0400(12) Uani 1 1 d . . . . .
H21 H 1.482566 0.919045 1.362366 0.048 Uiso 1 1 calc R . . . .
C22 C 1.4346(5) 0.8311(5) 1.0392(4) 0.0562(15) Uani 1 1 d . . . . .
H22A H 1.507414 0.822033 1.042110 0.084 Uiso 1 1 calc GR . . . .
H22B H 1.405394 0.857633 0.988384 0.084 Uiso 1 1 calc GR . . . .
H22C H 1.379281 0.768835 1.022437 0.084 Uiso 1 1 calc GR . . . .
C23 C 1.4621(4) 0.7726(3) 1.2157(3) 0.0342(11) Uani 1 1 d . . . . .
C24 C 1.3861(4) 0.7205(4) 1.2420(3) 0.0367(12) Uani 1 1 d . . . . .
H24 H 1.330156 0.745939 1.255706 0.044 Uiso 1 1 calc R . . . .
C25 C 1.3899(4) 0.6322(4) 1.2489(3) 0.0351(11) Uani 1 1 d . . . . .
C26 C 1.4697(4) 0.5945(3) 1.2249(3) 0.0327(11) Uani 1 1 d . . . . .
H26 H 1.472524 0.533687 1.228361 0.039 Uiso 1 1 calc R . . . .
C27 C 1.5448(4) 0.6430(3) 1.1962(3) 0.0305(10) Uani 1 1 d . . . . .
C28 C 1.5404(4) 0.7321(3) 1.1921(3) 0.0332(11) Uani 1 1 d . . . . .
H28 H 1.592016 0.766264 1.172822 0.040 Uiso 1 1 calc R . . . .
C29 C 1.6312(4) 0.5986(3) 1.1746(4) 0.0328(11) Uani 1 1 d . . . . .
C30 C 1.6924(4) 0.5645(3) 1.2431(4) 0.0335(11) Uani 1 1 d . . . . .
H30 H 1.683859 0.576279 1.303544 0.040 Uiso 1 1 calc R . . . .
C31 C 1.7648(4) 0.5143(3) 1.2265(4) 0.0366(11) Uani 1 1 d . . . . .
C32 C 1.7762(4) 0.4978(4) 1.1380(4) 0.0427(13) Uani 1 1 d . . . . .
H32 H 1.824294 0.462029 1.123900 0.051 Uiso 1 1 calc R . . . .
C33 C 1.7180(4) 0.5329(4) 1.0703(4) 0.0411(12) Uani 1 1 d . . . . .
H33 H 1.727722 0.521183 1.010363 0.049 Uiso 1 1 calc R . . . .
C34 C 1.6457(4) 0.5849(3) 1.0865(4) 0.0358(11) Uani 1 1 d . . . . .
C35 C 1.5863(4) 0.6228(4) 1.0101(4) 0.0411(12) Uani 1 1 d . . . . .
H35A H 1.508362 0.616320 1.004638 0.062 Uiso 1 1 calc GR . . . .
H35B H 1.583515 0.585712 0.945802 0.062 Uiso 1 1 calc GR . . . .
H35C H 1.628433 0.690980 1.030181 0.062 Uiso 1 1 calc GR . . . .
C36 C 1.8307(4) 0.4795(4) 1.3045(4) 0.0471(13) Uani 1 1 d . . . . .
H36A H 1.779170 0.421590 1.302901 0.056 Uiso 1 1 calc R . . . .
H36B H 1.893494 0.461640 1.290044 0.056 Uiso 1 1 calc R . . . .
C37 C 1.9848(4) 0.5883(4) 1.4491(4) 0.0438(13) Uani 1 1 d . . . . .
H37 H 2.029478 0.557694 1.421672 0.053 Uiso 1 1 calc R . . . .
C38 C 2.0444(4) 0.6706(4) 1.5434(4) 0.0399(12) Uani 1 1 d . . . . .
C39 C 2.1638(4) 0.7026(4) 1.5899(4) 0.0451(13) Uani 1 1 d . . . . .
H39 H 2.205691 0.667392 1.563189 0.054 Uiso 1 1 calc R . . . .
C40 C 2.2202(4) 0.7843(4) 1.6735(4) 0.0461(14) Uani 1 1 d . . . . .
H40 H 2.301259 0.803780 1.704598 0.055 Uiso 1 1 calc R . . . .
C41 C 2.1640(4) 0.8405(4) 1.7153(4) 0.0411(12) Uani 1 1 d . . . . .
C42 C 2.0432(4) 0.8077(4) 1.6681(4) 0.0370(12) Uani 1 1 d . . . . .
C43 C 1.9860(4) 0.7245(4) 1.5840(4) 0.0342(11) Uani 1 1 d . . . . .
H43 H 1.904893 0.703497 1.553262 0.041 Uiso 1 1 calc R . . . .
C44 C 2.2301(4) 0.9283(4) 1.8076(4) 0.0572(16) Uani 1 1 d . . . . .
H44A H 2.308423 0.927717 1.838530 0.086 Uiso 1 1 calc GR . . . .
H44B H 2.193778 0.928754 1.853671 0.086 Uiso 1 1 calc GR . . . .
H44C H 2.231421 0.986064 1.791197 0.086 Uiso 1 1 calc GR . . . .
C45 C 1.7323(4) 0.8195(4) 1.7860(4) 0.0340(11) Uani 1 1 d . . . . .
C46 C 1.7375(4) 0.8564(4) 1.8815(4) 0.0364(12) Uani 1 1 d . . . . .
C47 C 1.6526(4) 0.8093(4) 1.9026(4) 0.0413(13) Uani 1 1 d . . . . .
H47 H 1.655548 0.833428 1.967471 0.050 Uiso 1 1 calc R . . . .
C48 C 1.5631(4) 0.7274(4) 1.8307(4) 0.0417(13) Uani 1 1 d . . . . .
H48 H 1.506004 0.696382 1.846963 0.050 Uiso 1 1 calc R . . . .
C49 C 1.5570(4) 0.6911(4) 1.7357(4) 0.0360(11) Uani 1 1 d . . . . .
C50 C 1.6442(4) 0.7371(3) 1.7158(4) 0.0350(11) Uani 1 1 d . . . . .
H50 H 1.643221 0.710994 1.651850 0.042 Uiso 1 1 calc R . . . .
C51 C 1.8313(4) 0.9460(4) 1.9606(4) 0.0529(15) Uani 1 1 d . . . . .
H51A H 1.808444 1.002924 1.957472 0.079 Uiso 1 1 calc GR . . . .
H51B H 1.901413 0.950502 1.950019 0.079 Uiso 1 1 calc GR . . . .
H51C H 1.845102 0.942739 2.025913 0.079 Uiso 1 1 calc GR . . . .
C52 C 1.4594(4) 0.6073(4) 1.6571(4) 0.0434(13) Uani 1 1 d . . . . .
H52 H 1.403344 0.575615 1.674028 0.052 Uiso 1 1 calc R . . . .
C53 C 1.3473(4) 0.4943(4) 1.4976(4) 0.0509(14) Uani 1 1 d . . . . .
H53A H 1.291551 0.484331 1.526866 0.061 Uiso 1 1 calc R . . . .
H53B H 1.369450 0.435267 1.481900 0.061 Uiso 1 1 calc R . . . .
C54 C 1.2927(4) 0.5121(4) 1.4035(4) 0.0402(12) Uani 1 1 d . . . . .
C55 C 1.1758(4) 0.4758(4) 1.3475(4) 0.0423(13) Uani 1 1 d . . . . .
H55 H 1.128573 0.439425 1.368682 0.051 Uiso 1 1 calc R . . . .
C56 C 1.1269(4) 0.4914(4) 1.2619(4) 0.0463(14) Uani 1 1 d . . . . .
H56 H 1.046219 0.466762 1.225832 0.056 Uiso 1 1 calc R . . . .
C57 C 1.1925(4) 0.5426(4) 1.2264(4) 0.0415(13) Uani 1 1 d . . . . .
C58 C 1.3114(4) 0.5783(3) 1.2806(4) 0.0352(11) Uani 1 1 d . . . . .
C59 C 1.3592(4) 0.5624(4) 1.3676(4) 0.0397(12) Uani 1 1 d . . . . .
H59 H 1.439844 0.586669 1.404065 0.048 Uiso 1 1 calc R . . . .
C60 C 1.1339(5) 0.5559(5) 1.1301(4) 0.0603(16) Uani 1 1 d . . . . .
H60A H 1.191494 0.581460 1.108559 0.090 Uiso 1 1 calc GR . . . .
H60B H 1.091521 0.601237 1.140503 0.090 Uiso 1 1 calc GR . . . .
H60C H 1.080945 0.493515 1.079148 0.090 Uiso 1 1 calc GR . . . .


_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 C1S 1.743(6) . ?
Cl2 C1S 1.749(7) . ?
Cl3 C1S 1.737(6) . ?
C1S H1S 1.0000 . ?
Cl4 C2S 1.728(8) . ?
Cl5 C2S 1.676(8) . ?
Cl6 C2S 1.679(8) . ?
C2S H2S 1.0000 . ?
N1 C14 1.285(6) . ?
N1 C15 1.460(6) . ?
N2 C36 1.448(7) . ?
N2 C37 1.266(6) . ?
N3 C52 1.261(6) . ?
N3 C53 1.458(7) . ?
C1 C2 1.391(6) . ?
C1 C6 1.393(6) . ?
C1 C7 1.501(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(7) . ?
C3 C4 1.388(6) . ?
C3 C42 1.505(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(6) . ?
C5 C6 1.397(6) . ?
C5 C45 1.490(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(6) . ?
C7 C12 1.403(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(6) . ?
C9 C10 1.405(7) . ?
C9 C14 1.457(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(7) . ?
C12 C13 1.491(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.504(7) . ?
C16 C17 1.385(7) . ?
C16 C21 1.400(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.371(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.411(7) . ?
C19 C20 1.409(7) . ?
C19 C22 1.487(8) . ?
C20 C21 1.392(7) . ?
C20 C23 1.501(7) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.391(6) . ?
C23 C28 1.395(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(7) . ?
C25 C26 1.392(6) . ?
C25 C58 1.487(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(6) . ?
C27 C28 1.386(6) . ?
C27 C29 1.511(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(6) . ?
C29 C34 1.401(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.375(6) . ?
C31 C32 1.382(7) . ?
C31 C36 1.521(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(7) . ?
C34 C35 1.507(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37 0.9500 . ?
C37 C38 1.460(7) . ?
C38 C39 1.399(7) . ?
C38 C43 1.391(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.364(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.398(7) . ?
C41 C42 1.415(6) . ?
C41 C44 1.490(8) . ?
C42 C43 1.381(7) . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.396(7) . ?
C45 C50 1.384(7) . ?
C46 C47 1.387(7) . ?
C46 C51 1.506(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.394(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.383(7) . ?
C49 C50 1.393(6) . ?
C49 C52 1.480(7) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.514(7) . ?
C54 C55 1.384(7) . ?
C54 C59 1.399(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.372(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.393(7) . ?
C57 C58 1.402(6) . ?
C57 C60 1.518(7) . ?
C58 C59 1.390(7) . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 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
Cl1 C1S Cl2 111.7(3) . . ?
Cl1 C1S H1S 107.5 . . ?
Cl2 C1S H1S 107.5 . . ?
Cl3 C1S Cl1 110.9(3) . . ?
Cl3 C1S Cl2 111.6(4) . . ?
Cl3 C1S H1S 107.5 . . ?
Cl4 C2S H2S 100.6 . . ?
Cl5 C2S Cl4 115.8(5) . . ?
Cl5 C2S Cl6 118.5(6) . . ?
Cl5 C2S H2S 100.6 . . ?
Cl6 C2S Cl4 115.7(5) . . ?
Cl6 C2S H2S 100.6 . . ?
C14 N1 C15 118.1(4) . . ?
C37 N2 C36 117.7(4) . . ?
C52 N3 C53 117.3(4) . . ?
C2 C1 C6 118.9(4) . . ?
C2 C1 C7 120.2(4) . . ?
C6 C1 C7 120.5(4) . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.8(4) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 C42 120.8(4) . . ?
C4 C3 C2 119.1(4) . . ?
C4 C3 C42 120.0(4) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.3(4) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 118.7(4) . . ?
C4 C5 C45 121.1(4) . . ?
C6 C5 C45 120.2(4) . . ?
C1 C6 C5 121.1(4) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C1 117.2(4) . . ?
C8 C7 C12 119.6(4) . . ?
C12 C7 C1 123.2(4) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.1(5) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C10 117.5(5) . . ?
C8 C9 C14 122.0(5) . . ?
C10 C9 C14 120.4(5) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.5(5) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 118.9 . . ?
C10 C11 C12 122.3(5) . . ?
C12 C11 H11 118.9 . . ?
C7 C12 C13 122.7(4) . . ?
C11 C12 C7 118.0(4) . . ?
C11 C12 C13 119.2(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C9 121.8(5) . . ?
N1 C14 H14 119.1 . . ?
C9 C14 H14 119.1 . . ?
N1 C15 H15A 109.7 . . ?
N1 C15 H15B 109.7 . . ?
N1 C15 C16 109.8(4) . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
C17 C16 C15 122.0(5) . . ?
C17 C16 C21 117.9(5) . . ?
C21 C16 C15 120.1(5) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.3(5) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 119.0 . . ?
C17 C18 C19 122.1(5) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C22 119.9(5) . . ?
C20 C19 C18 116.7(5) . . ?
C20 C19 C22 123.4(5) . . ?
C19 C20 C23 122.4(5) . . ?
C21 C20 C19 120.6(5) . . ?
C21 C20 C23 117.0(4) . . ?
C16 C21 H21 119.3 . . ?
C20 C21 C16 121.4(5) . . ?
C20 C21 H21 119.3 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C20 120.4(4) . . ?
C24 C23 C28 118.2(4) . . ?
C28 C23 C20 121.2(4) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.6(4) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C26 118.2(4) . . ?
C24 C25 C58 121.5(4) . . ?
C26 C25 C58 120.3(4) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.9(4) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C28 118.6(4) . . ?
C26 C27 C29 118.5(4) . . ?
C28 C27 C29 122.9(4) . . ?
C23 C28 H28 119.3 . . ?
C27 C28 C23 121.5(4) . . ?
C27 C28 H28 119.3 . . ?
C30 C29 C27 117.5(4) . . ?
C30 C29 C34 119.6(4) . . ?
C34 C29 C27 122.7(4) . . ?
C29 C30 H30 118.8 . . ?
C31 C30 C29 122.4(5) . . ?
C31 C30 H30 118.8 . . ?
C30 C31 C32 118.0(4) . . ?
C30 C31 C36 120.2(4) . . ?
C32 C31 C36 121.8(4) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.3(4) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 118.8 . . ?
C32 C33 C34 122.5(5) . . ?
C34 C33 H33 118.8 . . ?
C29 C34 C35 123.2(4) . . ?
C33 C34 C29 117.1(4) . . ?
C33 C34 C35 119.7(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N2 C36 C31 109.8(4) . . ?
N2 C36 H36A 109.7 . . ?
N2 C36 H36B 109.7 . . ?
C31 C36 H36A 109.7 . . ?
C31 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
N2 C37 H37 118.0 . . ?
N2 C37 C38 123.9(4) . . ?
C38 C37 H37 118.0 . . ?
C39 C38 C37 119.8(4) . . ?
C43 C38 C37 121.5(4) . . ?
C43 C38 C39 118.3(5) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.1(5) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 118.6 . . ?
C39 C40 C41 122.9(5) . . ?
C41 C40 H40 118.6 . . ?
C40 C41 C42 116.8(5) . . ?
C40 C41 C44 120.5(5) . . ?
C42 C41 C44 122.7(5) . . ?
C41 C42 C3 122.0(5) . . ?
C43 C42 C3 117.6(4) . . ?
C43 C42 C41 120.3(4) . . ?
C38 C43 H43 119.2 . . ?
C42 C43 C38 121.6(4) . . ?
C42 C43 H43 119.2 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C5 121.6(4) . . ?
C50 C45 C5 118.8(4) . . ?
C50 C45 C46 119.6(4) . . ?
C45 C46 C51 121.7(4) . . ?
C47 C46 C45 118.5(5) . . ?
C47 C46 C51 119.7(5) . . ?
C46 C47 H47 119.3 . . ?
C46 C47 C48 121.4(5) . . ?
C48 C47 H47 119.3 . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.3(5) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 C50 118.0(5) . . ?
C48 C49 C52 121.0(5) . . ?
C50 C49 C52 121.0(5) . . ?
C45 C50 C49 122.1(5) . . ?
C45 C50 H50 118.9 . . ?
C49 C50 H50 118.9 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N3 C52 C49 122.3(5) . . ?
N3 C52 H52 118.8 . . ?
C49 C52 H52 118.8 . . ?
N3 C53 H53A 109.6 . . ?
N3 C53 H53B 109.6 . . ?
N3 C53 C54 110.2(4) . . ?
H53A C53 H53B 108.1 . . ?
C54 C53 H53A 109.6 . . ?
C54 C53 H53B 109.6 . . ?
C55 C54 C53 121.4(4) . . ?
C55 C54 C59 117.4(4) . . ?
C59 C54 C53 121.2(4) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 C54 121.2(5) . . ?
C56 C55 H55 119.4 . . ?
C55 C56 H56 119.1 . . ?
C55 C56 C57 121.7(5) . . ?
C57 C56 H56 119.1 . . ?
C56 C57 C58 118.2(5) . . ?
C56 C57 C60 119.4(4) . . ?
C58 C57 C60 122.3(5) . . ?
C57 C58 C25 122.9(4) . . ?
C59 C58 C25 117.9(4) . . ?
C59 C58 C57 119.1(4) . . ?
C54 C59 H59 118.8 . . ?
C58 C59 C54 122.3(4) . . ?
C58 C59 H59 118.8 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_190925zc_1_0m
_database_code_depnum_ccdc_archive 'CCDC 1981449'
loop_
_audit_author_name
_audit_author_address
'chi zhang'
;zhejiang University
China
;
_audit_update_record             
;
2020-02-03 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_audit_creation_date             2019-09-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C H Cl3), C60 H51 N3'
_chemical_formula_sum            'C63 H54 Cl9 N3'
_chemical_formula_weight         1172.14
_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 0.0148 0.0070 '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 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 '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                   11.337(6)
_cell_length_b                   20.266(11)
_cell_length_c                   26.705(16)
_cell_angle_alpha                71.662(16)
_cell_angle_beta                 84.799(18)
_cell_angle_gamma                86.827(16)
_cell_volume                     5797(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2562
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      51.96
_cell_measurement_theta_min      7.58
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.872
_exptl_absorpt_coefficient_mu    2.814
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1395 before and 0.0704 after correction. The Ratio of minimum to maximum transmission is 0.6476. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1208
_diffrn_reflns_av_unetI/netI     0.1536
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            56473
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.736
_diffrn_reflns_theta_min         3.042
_diffrn_ambient_temperature      169.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9737
_reflns_number_total             21752
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 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         1.379
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.00020(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.821
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1364
_refine_ls_number_reflns         21752
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.2248
_refine_ls_R_factor_gt           0.1250
_refine_ls_restrained_S_all      0.832
_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)+(0.1000P)²+100.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2868
_refine_ls_wR_factor_ref         0.3581
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2-C121 = Cl1-C121 = Cl3-C121
 1.78 with sigma of 0.01
 Cl4-C122 = Cl5-C122 = Cl6-C122
 1.78 with sigma of 0.01
 Cl17-C126 = Cl16-C126 = Cl18-C126
 1.78 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C121 \\sim Cl1 \\sim Cl2 \\sim Cl3: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C122 \\sim Cl4 \\sim Cl5 \\sim Cl6: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C126 \\sim Cl16 \\sim Cl18 \\sim Cl17: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
C126 \\sim Cl16 \\sim Cl17 \\sim Cl18: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C126) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Ternary CH refined with riding coordinates:
 C121(H121), C122(H122), C123(H123), C124(H124), C125(H125), C126(H126)
4.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C38(H38A,H38B), C53(H53A,H53B), C77(H77A,H77B), C98(H98A,
 H98B), C113(H11A,H11B)
4.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C14(H14), C15(H15), C16(H16), C19(H19), C20(H20),
 C23(H23), C26(H26), C28(H28), C30(H30), C33(H33), C34(H34), C36(H36), C39(H39),
  C41(H41), C42(H42), C43(H43), C45(H45), C47(H47), C48(H48), C49(H49),
 C51(H51), C52(H52), C55(H55), C56(H56), C59(H59), C71(H71), C72(H72), C73(H73),
  C75(H75), C76(H76), C79(H79), C80(H80), C83(H83), C86(H86), C88(H88),
 C90(H90), C92(H92), C94(H94), C95(H95), C99(H99), C101(H101), C102(H102),
 C103(H103), C105(H105), C107(H107), C108(H108), C109(H109), C111(H111),
 C112(H112), C115(H115), C116(H116), C119(H119)
4.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C24(H24A,H24B,H24C),
 C37(H37A,H37B,H37C), C60(H60A,H60B,H60C), C67(H67A,H67B,H67C), C68(H68A,H68B,
 H68C), C69(H69A,H69B,H69C), C84(H84A,H84B,H84C), C97(H97A,H97B,H97C),
 C120(H12A,H12B,H12C)
;
_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
Cl1 Cl 1.119440 -0.304600 0.724450 0.0604(7) Uani 1 1 d D U . . .
Cl2 Cl 1.304250 -0.205870 0.713400 0.0581(7) Uani 1 1 d D U . . .
Cl3 Cl 1.056950 -0.159360 0.712550 0.0566(6) Uani 1 1 d D U . . .
C121 C 1.161910 -0.220250 0.704380 0.087(3) Uani 1 1 d D U . . .
H121 H 1.166651 -0.209694 0.665078 0.105 Uiso 1 1 calc R . . . .
Cl4 Cl 0.654080 0.196440 0.754400 0.0558(6) Uani 1 1 d D U . . .
Cl5 Cl 0.834660 0.301530 0.721530 0.0728(8) Uani 1 1 d D U . . .
Cl6 Cl 0.586330 0.342570 0.733420 0.0640(7) Uani 1 1 d D U . . .
C122 C 0.688830 0.281530 0.724450 0.106(4) Uani 1 1 d D U . . .
H122 H 0.680462 0.285909 0.686573 0.128 Uiso 1 1 calc R . . . .
Cl7 Cl 1.196170 -0.489530 0.711660 0.1290(17) Uani 1 1 d . . . . .
Cl8 Cl 1.098660 -0.595670 0.677860 0.189(3) Uani 1 1 d . . . . .
Cl9 Cl 1.188190 -0.629520 0.778630 0.175(3) Uani 1 1 d . . . . .
C123 C 1.122340 -0.565160 0.731110 0.089(4) Uani 1 1 d . . . . .
H123 H 1.042478 -0.555374 0.746883 0.107 Uiso 1 1 calc R . . . .
Cl10 Cl 0.711550 -0.032810 0.749200 0.238(4) Uani 1 1 d . . . . .
Cl11 Cl 0.534500 -0.095280 0.715780 0.1331(18) Uani 1 1 d . . . . .
Cl12 Cl 0.750180 -0.053360 0.652090 0.213(4) Uani 1 1 d . . . . .
C124 C 0.679830 -0.087410 0.710320 0.103(5) Uani 1 1 d . . . . .
H124 H 0.716221 -0.134530 0.726734 0.124 Uiso 1 1 calc R . . . .
Cl13 Cl 0.750740 -0.387220 0.938600 0.0704(8) Uani 1 1 d . . . . .
Cl14 Cl 0.505180 -0.412330 0.934340 0.0752(9) Uani 1 1 d . . . . .
Cl15 Cl 0.682350 -0.513300 0.922240 0.1185(15) Uani 1 1 d . . . . .
C125 C 0.643360 -0.450210 0.953030 0.057(3) Uani 1 1 d . . . . .
H125 H 0.636588 -0.473592 0.992154 0.068 Uiso 1 1 calc R . . . .
Cl16 Cl 0.667160 0.005850 0.908190 0.182(3) Uani 1 1 d D U . . .
Cl17 Cl 0.692920 0.035610 1.005110 0.1361(17) Uani 1 1 d D U . . .
Cl18 Cl 0.626960 -0.100200 1.005780 0.172(3) Uani 1 1 d D U . . .
C126 C 0.662060 -0.018320 0.972900 0.169(6) Uani 1 1 d D U . . .
H126 H 0.576517 -0.003557 0.974423 0.203 Uiso 1 1 calc R . . . .
N1 N 1.284680 0.012790 0.692040 0.053(2) Uani 1 1 d . . . . .
N2 N 0.717700 -0.267920 0.728100 0.049(2) Uani 1 1 d . . . . .
N3 N 1.458480 -0.416130 0.735280 0.048(2) Uani 1 1 d . . . . .
C1 C 1.262080 -0.244380 0.574150 0.0355(19) Uani 1 1 d . . . . .
C2 C 1.293100 -0.175050 0.565140 0.038(2) Uani 1 1 d . . . . .
C3 C 1.207710 -0.124300 0.563000 0.0370(19) Uani 1 1 d . . . . .
C4 C 1.086320 -0.140710 0.569350 0.0316(18) Uani 1 1 d . . . . .
C5 C 1.055380 -0.209800 0.576680 0.0331(18) Uani 1 1 d . . . . .
C6 C 1.140930 -0.260880 0.579380 0.0349(19) Uani 1 1 d . . . . .
C7 C 1.109310 -0.335290 0.588330 0.044(2) Uani 1 1 d . . . . .
H7A H 1.075592 -0.338917 0.556811 0.065 Uiso 1 1 calc GR . . . .
H7B H 1.051059 -0.350024 0.618843 0.065 Uiso 1 1 calc GR . . . .
H7C H 1.180743 -0.365253 0.595149 0.065 Uiso 1 1 calc GR . . . .
C8 C 1.425770 -0.157960 0.558980 0.052(3) Uani 1 1 d . . . . .
H8A H 1.455948 -0.169331 0.594041 0.077 Uiso 1 1 calc GR . . . .
H8B H 1.435423 -0.108319 0.540188 0.077 Uiso 1 1 calc GR . . . .
H8C H 1.470109 -0.185388 0.538803 0.077 Uiso 1 1 calc GR . . . .
C9 C 0.992730 -0.084810 0.567340 0.040(2) Uani 1 1 d . . . . .
H9A H 0.976978 -0.079359 0.602539 0.060 Uiso 1 1 calc GR . . . .
H9B H 0.919843 -0.097721 0.556069 0.060 Uiso 1 1 calc GR . . . .
H9C H 1.020236 -0.040837 0.542100 0.060 Uiso 1 1 calc GR . . . .
C10 C 1.242860 -0.051510 0.557530 0.038(2) Uani 1 1 d . . . . .
C11 C 1.260670 -0.033980 0.601890 0.038(2) Uani 1 1 d . . . . .
H11 H 1.249194 -0.067762 0.635756 0.046 Uiso 1 1 calc R . . . .
C12 C 1.295700 0.033280 0.598100 0.040(2) Uani 1 1 d . . . . .
C13 C 1.315220 0.081220 0.548820 0.049(2) Uani 1 1 d . . . . .
H13 H 1.339399 0.126516 0.545878 0.059 Uiso 1 1 calc R . . . .
C14 C 1.300110 0.064400 0.503280 0.050(2) Uani 1 1 d . . . . .
H14 H 1.315202 0.097682 0.469428 0.061 Uiso 1 1 calc R . . . .
C15 C 1.262510 -0.001900 0.507630 0.045(2) Uani 1 1 d . . . . .
H15 H 1.250251 -0.013339 0.476652 0.054 Uiso 1 1 calc R . . . .
C16 C 1.309820 0.052360 0.645790 0.047(2) Uani 1 1 d . . . . .
H16 H 1.339467 0.096875 0.641597 0.056 Uiso 1 1 calc R . . . .
C17 C 1.303550 0.037940 0.736420 0.058(3) Uani 1 1 d . . . . .
H17A H 1.234506 0.067433 0.742338 0.069 Uiso 1 1 calc R . . . .
H17B H 1.374419 0.067081 0.727302 0.069 Uiso 1 1 calc R . . . .
C18 C 1.320310 -0.020810 0.786650 0.044(2) Uani 1 1 d . . . . .
C19 C 1.390920 -0.013430 0.825080 0.058(3) Uani 1 1 d . . . . .
H19 H 1.431018 0.028624 0.819094 0.070 Uiso 1 1 calc R . . . .
C20 C 1.402120 -0.067610 0.871830 0.053(3) Uani 1 1 d . . . . .
H20 H 1.451438 -0.061962 0.897034 0.064 Uiso 1 1 calc R . . . .
C21 C 1.344710 -0.128800 0.882890 0.047(2) Uani 1 1 d . . . . .
C22 C 1.271440 -0.136170 0.844780 0.040(2) Uani 1 1 d . . . . .
C23 C 1.263080 -0.082190 0.797420 0.047(2) Uani 1 1 d . . . . .
H23 H 1.215899 -0.088166 0.771607 0.056 Uiso 1 1 calc R . . . .
C24 C 1.357150 -0.185430 0.934730 0.060(3) Uani 1 1 d . . . . .
H24A H 1.414251 -0.221149 0.929349 0.089 Uiso 1 1 calc GR . . . .
H24B H 1.280073 -0.206364 0.948135 0.089 Uiso 1 1 calc GR . . . .
H24C H 1.385215 -0.165602 0.960416 0.089 Uiso 1 1 calc GR . . . .
C25 C 1.202290 -0.199560 0.853100 0.038(2) Uani 1 1 d . . . . .
C26 C 1.251950 -0.266310 0.861110 0.042(2) Uani 1 1 d . . . . .
H26 H 1.335103 -0.273117 0.863462 0.050 Uiso 1 1 calc R . . . .
C27 C 1.184410 -0.322570 0.865710 0.0359(19) Uani 1 1 d . . . . .
C28 C 1.059430 -0.312950 0.864720 0.041(2) Uani 1 1 d . . . . .
H28 H 1.011675 -0.351540 0.868468 0.049 Uiso 1 1 calc R . . . .
C29 C 1.007120 -0.248530 0.858410 0.0367(19) Uani 1 1 d . . . . .
C30 C 1.078430 -0.192090 0.853500 0.038(2) Uani 1 1 d . . . . .
H30 H 1.042014 -0.147759 0.850371 0.046 Uiso 1 1 calc R . . . .
C31 C 0.875780 -0.237770 0.857150 0.041(2) Uani 1 1 d . . . . .
C32 C 0.808670 -0.206360 0.889460 0.045(2) Uani 1 1 d . . . . .
C33 C 0.686180 -0.197480 0.883740 0.049(2) Uani 1 1 d . . . . .
H33 H 0.638412 -0.175579 0.905386 0.059 Uiso 1 1 calc R . . . .
C34 C 0.632600 -0.220120 0.846890 0.049(2) Uani 1 1 d . . . . .
H34 H 0.549795 -0.212760 0.843584 0.059 Uiso 1 1 calc R . . . .
C35 C 0.698120 -0.252340 0.816070 0.044(2) Uani 1 1 d . . . . .
C36 C 0.822540 -0.261430 0.820590 0.045(2) Uani 1 1 d . . . . .
H36 H 0.869725 -0.283505 0.798891 0.054 Uiso 1 1 calc R . . . .
C37 C 0.857880 -0.181430 0.930290 0.059(3) Uani 1 1 d . . . . .
H37A H 0.929462 -0.208995 0.942527 0.089 Uiso 1 1 calc GR . . . .
H37B H 0.798702 -0.186647 0.960295 0.089 Uiso 1 1 calc GR . . . .
H37C H 0.877674 -0.132336 0.914762 0.089 Uiso 1 1 calc GR . . . .
C38 C 0.644180 -0.281680 0.777680 0.056(3) Uani 1 1 d . . . . .
H38A H 0.635708 -0.332495 0.793912 0.068 Uiso 1 1 calc R . . . .
H38B H 0.564214 -0.260429 0.770539 0.068 Uiso 1 1 calc R . . . .
C39 C 0.673430 -0.265740 0.685890 0.044(2) Uani 1 1 d . . . . .
H39 H 0.590663 -0.272186 0.687397 0.053 Uiso 1 1 calc R . . . .
C40 C 0.740550 -0.254090 0.635580 0.0365(19) Uani 1 1 d . . . . .
C41 C 0.689530 -0.263210 0.592870 0.039(2) Uani 1 1 d . . . . .
H41 H 0.608954 -0.275724 0.596427 0.047 Uiso 1 1 calc R . . . .
C42 C 0.754540 -0.254280 0.546180 0.045(2) Uani 1 1 d . . . . .
H42 H 0.718599 -0.260707 0.517330 0.054 Uiso 1 1 calc R . . . .
C43 C 0.874420 -0.235650 0.539450 0.041(2) Uani 1 1 d . . . . .
H43 H 0.919289 -0.229001 0.506512 0.050 Uiso 1 1 calc R . . . .
C44 C 0.925350 -0.227240 0.583150 0.0339(19) Uani 1 1 d . . . . .
C45 C 0.860500 -0.236170 0.630020 0.036(2) Uani 1 1 d . . . . .
H45 H 0.896106 -0.230319 0.659151 0.044 Uiso 1 1 calc R . . . .
C46 C 1.354190 -0.302580 0.582070 0.0326(18) Uani 1 1 d . . . . .
C47 C 1.407460 -0.322220 0.539570 0.041(2) Uani 1 1 d . . . . .
H47 H 1.389463 -0.296993 0.504487 0.049 Uiso 1 1 calc R . . . .
C48 C 1.486950 -0.378760 0.548570 0.045(2) Uani 1 1 d . . . . .
H48 H 1.525198 -0.391532 0.519687 0.054 Uiso 1 1 calc R . . . .
C49 C 1.509790 -0.416170 0.599860 0.041(2) Uani 1 1 d . . . . .
H49 H 1.561315 -0.456034 0.605994 0.050 Uiso 1 1 calc R . . . .
C50 C 1.459710 -0.397050 0.642190 0.0359(19) Uani 1 1 d . . . . .
C51 C 1.381220 -0.339060 0.632870 0.040(2) Uani 1 1 d . . . . .
H51 H 1.346595 -0.324922 0.661745 0.048 Uiso 1 1 calc R . . . .
C52 C 1.484400 -0.437090 0.696470 0.041(2) Uani 1 1 d . . . . .
H52 H 1.522346 -0.481574 0.702379 0.050 Uiso 1 1 calc R . . . .
C53 C 1.482230 -0.462200 0.787800 0.050(2) Uani 1 1 d . . . . .
H53A H 1.556453 -0.448637 0.798343 0.060 Uiso 1 1 calc R . . . .
H53B H 1.493468 -0.510527 0.786688 0.060 Uiso 1 1 calc R . . . .
C54 C 1.382740 -0.459160 0.828120 0.042(2) Uani 1 1 d . . . . .
C55 C 1.348380 -0.519080 0.867630 0.042(2) Uani 1 1 d . . . . .
H55 H 1.383328 -0.562729 0.867487 0.050 Uiso 1 1 calc R . . . .
C56 C 1.261240 -0.515650 0.908340 0.049(2) Uani 1 1 d . . . . .
H56 H 1.238558 -0.557307 0.935183 0.059 Uiso 1 1 calc R . . . .
C57 C 1.208270 -0.452890 0.909920 0.043(2) Uani 1 1 d . . . . .
C58 C 1.240740 -0.391510 0.868850 0.040(2) Uani 1 1 d . . . . .
C59 C 1.329780 -0.396250 0.829500 0.040(2) Uani 1 1 d . . . . .
H59 H 1.354424 -0.354785 0.802930 0.048 Uiso 1 1 calc R . . . .
C60 C 1.119610 -0.452270 0.954860 0.058(3) Uani 1 1 d . . . . .
H60A H 1.039583 -0.454650 0.944515 0.087 Uiso 1 1 calc GR . . . .
H60B H 1.126206 -0.409322 0.963767 0.087 Uiso 1 1 calc GR . . . .
H60C H 1.134989 -0.492432 0.985724 0.087 Uiso 1 1 calc GR . . . .
N4 N 0.787240 0.532110 0.677410 0.049(2) Uani 1 1 d . . . . .
N5 N 0.293450 0.193770 0.786740 0.0478(19) Uani 1 1 d . . . . .
N6 N 0.942750 0.066640 0.758280 0.055(2) Uani 1 1 d . . . . .
C61 C 0.780590 0.307350 0.581220 0.0355(19) Uani 1 1 d . . . . .
C62 C 0.747770 0.238340 0.598240 0.0316(18) Uani 1 1 d . . . . .
C63 C 0.626110 0.223990 0.610850 0.0357(19) Uani 1 1 d . . . . .
C64 C 0.543640 0.277350 0.607180 0.0335(19) Uani 1 1 d . . . . .
C65 C 0.578300 0.347220 0.590750 0.0366(19) Uani 1 1 d . . . . .
C66 C 0.699330 0.361950 0.576330 0.0344(19) Uani 1 1 d . . . . .
C67 C 0.913580 0.324460 0.568170 0.042(2) Uani 1 1 d . . . . .
H67A H 0.957767 0.300058 0.598892 0.062 Uiso 1 1 calc GR . . . .
H67B H 0.922780 0.374709 0.559482 0.062 Uiso 1 1 calc GR . . . .
H67C H 0.944299 0.309434 0.537882 0.062 Uiso 1 1 calc GR . . . .
C68 C 0.587670 0.148890 0.627860 0.048(2) Uani 1 1 d . . . . .
H68A H 0.533560 0.143238 0.602981 0.072 Uiso 1 1 calc GR . . . .
H68B H 0.547197 0.136996 0.663437 0.072 Uiso 1 1 calc GR . . . .
H68C H 0.657495 0.118065 0.628118 0.072 Uiso 1 1 calc GR . . . .
C69 C 0.488180 0.406060 0.588750 0.041(2) Uani 1 1 d . . . . .
H69A H 0.412808 0.394434 0.578740 0.061 Uiso 1 1 calc GR . . . .
H69B H 0.517261 0.448947 0.562573 0.061 Uiso 1 1 calc GR . . . .
H69C H 0.476280 0.412792 0.623645 0.061 Uiso 1 1 calc GR . . . .
C70 C 0.739140 0.435380 0.560720 0.0372(19) Uani 1 1 d . . . . .
C71 C 0.758870 0.475160 0.508290 0.050(2) Uani 1 1 d . . . . .
H71 H 0.740456 0.457290 0.481117 0.060 Uiso 1 1 calc R . . . .
C72 C 0.805410 0.541070 0.494980 0.057(3) Uani 1 1 d . . . . .
H72 H 0.821674 0.567144 0.458835 0.068 Uiso 1 1 calc R . . . .
C73 C 0.828240 0.568960 0.534440 0.047(2) Uani 1 1 d . . . . .
H73 H 0.859715 0.614076 0.525239 0.056 Uiso 1 1 calc R . . . .
C74 C 0.804940 0.530740 0.587270 0.039(2) Uani 1 1 d . . . . .
C75 C 0.761840 0.462990 0.600740 0.0367(19) Uani 1 1 d . . . . .
H75 H 0.748205 0.436100 0.636852 0.044 Uiso 1 1 calc R . . . .
C76 C 0.821170 0.560760 0.629890 0.040(2) Uani 1 1 d . . . . .
H76 H 0.859292 0.604001 0.620760 0.048 Uiso 1 1 calc R . . . .
C77 C 0.804600 0.567540 0.715800 0.053(2) Uani 1 1 d . . . . .
H77A H 0.728777 0.590444 0.723476 0.063 Uiso 1 1 calc R . . . .
H77B H 0.863099 0.604327 0.699941 0.063 Uiso 1 1 calc R . . . .
C78 C 0.846610 0.520460 0.766600 0.042(2) Uani 1 1 d . . . . .
C79 C 0.932330 0.542010 0.791920 0.056(3) Uani 1 1 d . . . . .
H79 H 0.964107 0.587019 0.776922 0.067 Uiso 1 1 calc R . . . .
C80 C 0.970700 0.498510 0.838260 0.059(3) Uani 1 1 d . . . . .
H80 H 1.027261 0.514807 0.855430 0.070 Uiso 1 1 calc R . . . .
C81 C 0.929550 0.430180 0.861680 0.049(2) Uani 1 1 d . . . . .
C82 C 0.842480 0.408370 0.836100 0.040(2) Uani 1 1 d . . . . .
C83 C 0.804880 0.453080 0.788940 0.043(2) Uani 1 1 d . . . . .
H83 H 0.748788 0.437321 0.771218 0.052 Uiso 1 1 calc R . . . .
C84 C 0.972830 0.385770 0.913740 0.063(3) Uani 1 1 d . . . . .
H84A H 1.035426 0.353372 0.907371 0.094 Uiso 1 1 calc GR . . . .
H84B H 0.906867 0.359481 0.935988 0.094 Uiso 1 1 calc GR . . . .
H84C H 1.004341 0.415578 0.931716 0.094 Uiso 1 1 calc GR . . . .
C85 C 0.792890 0.338010 0.856810 0.039(2) Uani 1 1 d . . . . .
C86 C 0.862000 0.278430 0.864920 0.041(2) Uani 1 1 d . . . . .
H86 H 0.945541 0.282663 0.859051 0.050 Uiso 1 1 calc R . . . .
C87 C 0.816000 0.211980 0.881330 0.040(2) Uani 1 1 d . . . . .
C88 C 0.690680 0.206560 0.891940 0.040(2) Uani 1 1 d . . . . .
H88 H 0.656745 0.161934 0.904306 0.048 Uiso 1 1 calc R . . . .
C89 C 0.618250 0.265130 0.884500 0.042(2) Uani 1 1 d . . . . .
C90 C 0.669350 0.330380 0.867820 0.040(2) Uani 1 1 d . . . . .
H90 H 0.619624 0.370729 0.863773 0.049 Uiso 1 1 calc R . . . .
C91 C 0.486500 0.259060 0.893610 0.040(2) Uani 1 1 d . . . . .
C92 C 0.431800 0.223720 0.866000 0.047(2) Uani 1 1 d . . . . .
H92 H 0.478177 0.203479 0.842881 0.056 Uiso 1 1 calc R . . . .
C93 C 0.306970 0.217370 0.871850 0.044(2) Uani 1 1 d . . . . .
C94 C 0.242530 0.245870 0.905400 0.046(2) Uani 1 1 d . . . . .
H94 H 0.158711 0.242727 0.909030 0.056 Uiso 1 1 calc R . . . .
C95 C 0.296970 0.279640 0.934610 0.051(2) Uani 1 1 d . . . . .
H95 H 0.250054 0.298473 0.958439 0.061 Uiso 1 1 calc R . . . .
C96 C 0.420670 0.286330 0.929380 0.042(2) Uani 1 1 d . . . . .
C97 C 0.474610 0.320430 0.964610 0.050(2) Uani 1 1 d . . . . .
H97A H 0.553170 0.299384 0.973122 0.075 Uiso 1 1 calc GR . . . .
H97B H 0.423510 0.313646 0.997353 0.075 Uiso 1 1 calc GR . . . .
H97C H 0.482030 0.370311 0.946136 0.075 Uiso 1 1 calc GR . . . .
C98 C 0.249320 0.176350 0.841790 0.052(2) Uani 1 1 d . . . . .
H98A H 0.263798 0.126037 0.859243 0.062 Uiso 1 1 calc R . . . .
H98B H 0.162607 0.185495 0.843793 0.062 Uiso 1 1 calc R . . . .
C99 C 0.221320 0.205730 0.751140 0.045(2) Uani 1 1 d . . . . .
H99 H 0.139044 0.201288 0.761616 0.054 Uiso 1 1 calc R . . . .
C100 C 0.258020 0.225560 0.696050 0.041(2) Uani 1 1 d . . . . .
C101 C 0.180030 0.227890 0.657730 0.051(2) Uani 1 1 d . . . . .
H101 H 0.099772 0.215999 0.668594 0.062 Uiso 1 1 calc R . . . .
C102 C 0.216530 0.246860 0.605050 0.051(3) Uani 1 1 d . . . . .
H102 H 0.161631 0.249030 0.579692 0.062 Uiso 1 1 calc R . . . .
C103 C 0.336190 0.263210 0.588510 0.045(2) Uani 1 1 d . . . . .
H103 H 0.362460 0.275521 0.552034 0.054 Uiso 1 1 calc R . . . .
C104 C 0.414840 0.261240 0.625530 0.038(2) Uani 1 1 d . . . . .
C105 C 0.377340 0.242930 0.677370 0.042(2) Uani 1 1 d . . . . .
H105 H 0.432776 0.241598 0.702324 0.051 Uiso 1 1 calc R . . . .
C106 C 0.836250 0.180290 0.605600 0.0344(19) Uani 1 1 d . . . . .
C107 C 0.881080 0.156870 0.563670 0.045(2) Uani 1 1 d . . . . .
H107 H 0.856383 0.179377 0.529193 0.054 Uiso 1 1 calc R . . . .
C108 C 0.961180 0.101180 0.571740 0.046(2) Uani 1 1 d . . . . .
H108 H 0.992219 0.085970 0.542850 0.055 Uiso 1 1 calc R . . . .
C109 C 0.995960 0.067660 0.622190 0.043(2) Uani 1 1 d . . . . .
H109 H 1.050258 0.029078 0.627769 0.052 Uiso 1 1 calc R . . . .
C110 C 0.952830 0.089600 0.664100 0.038(2) Uani 1 1 d . . . . .
C111 C 0.872890 0.146740 0.655900 0.038(2) Uani 1 1 d . . . . .
H111 H 0.843764 0.162522 0.684758 0.046 Uiso 1 1 calc R . . . .
C112 C 0.985820 0.051360 0.717720 0.045(2) Uani 1 1 d . . . . .
H112 H 1.041705 0.013647 0.722174 0.054 Uiso 1 1 calc R . . . .
C113 C 0.974270 0.020990 0.809390 0.062(3) Uani 1 1 d . . . . .
H11A H 1.054456 0.000446 0.805328 0.074 Uiso 1 1 calc R . . . .
H11B H 0.917967 -0.017501 0.821984 0.074 Uiso 1 1 calc R . . . .
C114 C 0.972790 0.058530 0.850710 0.046(2) Uani 1 1 d . . . . .
C115 C 1.037870 0.031950 0.894710 0.047(2) Uani 1 1 d . . . . .
H115 H 1.088636 -0.007769 0.897639 0.057 Uiso 1 1 calc R . . . .
C116 C 1.029190 0.063040 0.934390 0.053(3) Uani 1 1 d . . . . .
H116 H 1.075085 0.044259 0.963958 0.063 Uiso 1 1 calc R . . . .
C117 C 0.956840 0.119710 0.932270 0.047(2) Uani 1 1 d . . . . .
C118 C 0.892680 0.148930 0.887610 0.040(2) Uani 1 1 d . . . . .
C119 C 0.900720 0.117150 0.848150 0.046(2) Uani 1 1 d . . . . .
H119 H 0.855393 0.136159 0.818417 0.055 Uiso 1 1 calc R . . . .
C120 C 0.947170 0.151230 0.977720 0.065(3) Uani 1 1 d . . . . .
H12A H 0.997784 0.124215 1.005326 0.097 Uiso 1 1 calc GR . . . .
H12B H 0.864728 0.150168 0.992539 0.097 Uiso 1 1 calc GR . . . .
H12C H 0.972816 0.199461 0.964355 0.097 Uiso 1 1 calc GR . . . .


_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 C121 1.7056 . ?
Cl2 C121 1.7069 . ?
Cl3 C121 1.7164 . ?
C121 H121 1.0000 . ?
Cl4 C122 1.7084 . ?
Cl5 C122 1.7130 . ?
Cl6 C122 1.7072 . ?
C122 H122 1.0000 . ?
Cl7 C123 1.6976 . ?
Cl8 C123 1.7656 . ?
Cl9 C123 1.7004 . ?
C123 H123 1.0000 . ?
Cl10 C124 1.8073 . ?
Cl11 C124 1.6529 . ?
Cl12 C124 1.6405 . ?
C124 H124 1.0000 . ?
Cl13 C125 1.7428 . ?
Cl14 C125 1.7492 . ?
Cl15 C125 1.7433 . ?
C125 H125 1.0000 . ?
Cl16 C126 1.6377 . ?
Cl17 C126 1.6569 . ?
Cl18 C126 1.6660 . ?
C126 H126 1.0000 . ?
N1 C16 1.2602 . ?
N1 C17 1.4657 . ?
N2 C38 1.4556 . ?
N2 C39 1.2622 . ?
N3 C52 1.2446 . ?
N3 C53 1.4588 . ?
C1 C2 1.4079 . ?
C1 C6 1.4157 . ?
C1 C46 1.5076 . ?
C2 C3 1.3642 . ?
C2 C8 1.5447 . ?
C3 C4 1.4163 . ?
C3 C10 1.5083 . ?
C4 C5 1.4111 . ?
C4 C9 1.5003 . ?
C5 C6 1.3682 . ?
C5 C44 1.5168 . ?
C6 C7 1.5090 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.3735 . ?
C10 C15 1.4015 . ?
C11 H11 0.9500 . ?
C11 C12 1.4113 . ?
C12 C13 1.3752 . ?
C12 C16 1.4666 . ?
C13 H13 0.9500 . ?
C13 C14 1.3891 . ?
C14 H14 0.9500 . ?
C14 C15 1.3988 . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.5064 . ?
C18 C19 1.4054 . ?
C18 C23 1.3716 . ?
C19 H19 0.9500 . ?
C19 C20 1.3896 . ?
C20 H20 0.9500 . ?
C20 C21 1.3684 . ?
C21 C22 1.4180 . ?
C21 C24 1.5071 . ?
C22 C23 1.3946 . ?
C22 C25 1.4881 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.3957 . ?
C25 C30 1.4034 . ?
C26 H26 0.9500 . ?
C26 C27 1.3758 . ?
C27 C28 1.4210 . ?
C27 C58 1.4846 . ?
C28 H28 0.9500 . ?
C28 C29 1.3705 . ?
C29 C30 1.4028 . ?
C29 C31 1.4947 . ?
C30 H30 0.9500 . ?
C31 C32 1.3789 . ?
C31 C36 1.4074 . ?
C32 C33 1.4062 . ?
C32 C37 1.4978 . ?
C33 H33 0.9500 . ?
C33 C34 1.4040 . ?
C34 H34 0.9500 . ?
C34 C35 1.3525 . ?
C35 C36 1.4234 . ?
C35 C38 1.5218 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39 0.9500 . ?
C39 C40 1.4404 . ?
C40 C41 1.3906 . ?
C40 C45 1.4097 . ?
C41 H41 0.9500 . ?
C41 C42 1.3553 . ?
C42 H42 0.9500 . ?
C42 C43 1.4113 . ?
C43 H43 0.9500 . ?
C43 C44 1.4080 . ?
C44 C45 1.3584 . ?
C45 H45 0.9500 . ?
C46 C47 1.3945 . ?
C46 C51 1.3784 . ?
C47 H47 0.9500 . ?
C47 C48 1.3908 . ?
C48 H48 0.9500 . ?
C48 C49 1.3810 . ?
C49 H49 0.9500 . ?
C49 C50 1.3730 . ?
C50 C51 1.4054 . ?
C50 C52 1.4650 . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.4997 . ?
C54 C55 1.3825 . ?
C54 C59 1.3885 . ?
C55 H55 0.9500 . ?
C55 C56 1.4170 . ?
C56 H56 0.9500 . ?
C56 C57 1.3873 . ?
C57 C58 1.4159 . ?
C57 C60 1.4967 . ?
C58 C59 1.4117 . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
N4 C76 1.2522 . ?
N4 C77 1.4563 . ?
N5 C98 1.4477 . ?
N5 C99 1.2670 . ?
N6 C112 1.2673 . ?
N6 C113 1.4504 . ?
C61 C62 1.3885 . ?
C61 C66 1.3813 . ?
C61 C67 1.5496 . ?
C62 C63 1.4138 . ?
C62 C106 1.4793 . ?
C63 C64 1.3752 . ?
C63 C68 1.5215 . ?
C64 C65 1.4111 . ?
C64 C104 1.5170 . ?
C65 C66 1.4132 . ?
C65 C69 1.5177 . ?
C66 C70 1.4973 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.3832 . ?
C70 C75 1.4013 . ?
C71 H71 0.9500 . ?
C71 C72 1.3907 . ?
C72 H72 0.9500 . ?
C72 C73 1.3919 . ?
C73 H73 0.9500 . ?
C73 C74 1.3884 . ?
C74 C75 1.4089 . ?
C74 C76 1.4783 . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.4933 . ?
C78 C79 1.3944 . ?
C78 C83 1.3972 . ?
C79 H79 0.9500 . ?
C79 C80 1.3662 . ?
C80 H80 0.9500 . ?
C80 C81 1.4142 . ?
C81 C82 1.4131 . ?
C81 C84 1.5070 . ?
C82 C83 1.3876 . ?
C82 C85 1.4803 . ?
C83 H83 0.9500 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.3712 . ?
C85 C90 1.4116 . ?
C86 H86 0.9500 . ?
C86 C87 1.3937 . ?
C87 C88 1.4267 . ?
C87 C118 1.4782 . ?
C88 H88 0.9500 . ?
C88 C89 1.3769 . ?
C89 C90 1.3964 . ?
C89 C91 1.4969 . ?
C90 H90 0.9500 . ?
C91 C92 1.3804 . ?
C91 C96 1.3900 . ?
C92 H92 0.9500 . ?
C92 C93 1.4181 . ?
C93 C94 1.3529 . ?
C93 C98 1.5290 . ?
C94 H94 0.9500 . ?
C94 C95 1.3884 . ?
C95 H95 0.9500 . ?
C95 C96 1.4064 . ?
C96 C97 1.5155 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99 0.9500 . ?
C99 C100 1.4264 . ?
C100 C101 1.4001 . ?
C100 C105 1.4221 . ?
C101 H101 0.9500 . ?
C101 C102 1.3675 . ?
C102 H102 0.9500 . ?
C102 C103 1.4121 . ?
C103 H103 0.9500 . ?
C103 C104 1.3802 . ?
C104 C105 1.3500 . ?
C105 H105 0.9500 . ?
C106 C107 1.3935 . ?
C106 C111 1.3908 . ?
C107 H107 0.9500 . ?
C107 C108 1.3834 . ?
C108 H108 0.9500 . ?
C108 C109 1.3867 . ?
C109 H109 0.9500 . ?
C109 C110 1.3709 . ?
C110 C111 1.4037 . ?
C110 C112 1.4689 . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
C113 H11A 0.9900 . ?
C113 H11B 0.9900 . ?
C113 C114 1.5232 . ?
C114 C115 1.3893 . ?
C114 C119 1.3911 . ?
C115 H115 0.9500 . ?
C115 C116 1.3870 . ?
C116 H116 0.9500 . ?
C116 C117 1.3631 . ?
C117 C118 1.4026 . ?
C117 C120 1.5327 . ?
C118 C119 1.3917 . ?
C119 H119 0.9500 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 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
Cl1 C121 Cl2 116.9 . . ?
Cl1 C121 Cl3 116.7 . . ?
Cl1 C121 H121 100.7 . . ?
Cl2 C121 Cl3 116.3 . . ?
Cl2 C121 H121 100.7 . . ?
Cl3 C121 H121 100.7 . . ?
Cl4 C122 Cl5 116.6 . . ?
Cl4 C122 H122 100.7 . . ?
Cl5 C122 H122 100.7 . . ?
Cl6 C122 Cl4 116.7 . . ?
Cl6 C122 Cl5 116.5 . . ?
Cl6 C122 H122 100.7 . . ?
Cl7 C123 Cl8 112.9 . . ?
Cl7 C123 Cl9 113.4 . . ?
Cl7 C123 H123 107.0 . . ?
Cl8 C123 H123 107.0 . . ?
Cl9 C123 Cl8 109.4 . . ?
Cl9 C123 H123 107.0 . . ?
Cl10 C124 H124 107.8 . . ?
Cl11 C124 Cl10 107.0 . . ?
Cl11 C124 H124 107.8 . . ?
Cl12 C124 Cl10 105.5 . . ?
Cl12 C124 Cl11 120.3 . . ?
Cl12 C124 H124 107.8 . . ?
Cl13 C125 Cl14 110.9 . . ?
Cl13 C125 Cl15 111.5 . . ?
Cl13 C125 H125 108.2 . . ?
Cl14 C125 H125 108.2 . . ?
Cl15 C125 Cl14 109.8 . . ?
Cl15 C125 H125 108.2 . . ?
Cl16 C126 Cl17 121.8 . . ?
Cl16 C126 Cl18 117.6 . . ?
Cl16 C126 H126 90.3 . . ?
Cl17 C126 Cl18 120.6 . . ?
Cl17 C126 H126 90.3 . . ?
Cl18 C126 H126 90.3 . . ?
C16 N1 C17 118.1 . . ?
C39 N2 C38 120.7 . . ?
C52 N3 C53 118.6 . . ?
C2 C1 C6 119.4 . . ?
C2 C1 C46 121.7 . . ?
C6 C1 C46 118.8 . . ?
C1 C2 C8 118.6 . . ?
C3 C2 C1 120.7 . . ?
C3 C2 C8 120.7 . . ?
C2 C3 C4 120.2 . . ?
C2 C3 C10 119.7 . . ?
C4 C3 C10 119.9 . . ?
C3 C4 C9 120.0 . . ?
C5 C4 C3 119.0 . . ?
C5 C4 C9 120.9 . . ?
C4 C5 C44 119.0 . . ?
C6 C5 C4 120.8 . . ?
C6 C5 C44 120.2 . . ?
C1 C6 C7 118.7 . . ?
C5 C6 C1 119.9 . . ?
C5 C6 C7 121.4 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C3 119.8 . . ?
C11 C10 C15 119.1 . . ?
C15 C10 C3 121.1 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.2 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C16 120.8 . . ?
C13 C12 C11 118.9 . . ?
C13 C12 C16 120.2 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.0 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.5 . . ?
C15 C14 H14 120.2 . . ?
C10 C15 H15 119.9 . . ?
C14 C15 C10 120.2 . . ?
C14 C15 H15 119.9 . . ?
N1 C16 C12 123.4 . . ?
N1 C16 H16 118.3 . . ?
C12 C16 H16 118.3 . . ?
N1 C17 H17A 109.2 . . ?
N1 C17 H17B 109.2 . . ?
N1 C17 C18 112.1 . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C19 C18 C17 121.1 . . ?
C23 C18 C17 121.1 . . ?
C23 C18 C19 117.8 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 118.8 . . ?
C21 C20 C19 122.4 . . ?
C21 C20 H20 118.8 . . ?
C20 C21 C22 117.9 . . ?
C20 C21 C24 120.5 . . ?
C22 C21 C24 121.5 . . ?
C21 C22 C25 122.7 . . ?
C23 C22 C21 119.2 . . ?
C23 C22 C25 118.1 . . ?
C18 C23 C22 122.6 . . ?
C18 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C22 124.5 . . ?
C26 C25 C30 117.5 . . ?
C30 C25 C22 118.0 . . ?
C25 C26 H26 118.9 . . ?
C27 C26 C25 122.1 . . ?
C27 C26 H26 118.9 . . ?
C26 C27 C28 118.9 . . ?
C26 C27 C58 120.9 . . ?
C28 C27 C58 120.1 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C30 119.2 . . ?
C28 C29 C31 121.1 . . ?
C30 C29 C31 119.7 . . ?
C25 C30 H30 119.2 . . ?
C29 C30 C25 121.6 . . ?
C29 C30 H30 119.2 . . ?
C32 C31 C29 122.9 . . ?
C32 C31 C36 120.8 . . ?
C36 C31 C29 116.3 . . ?
C31 C32 C33 117.8 . . ?
C31 C32 C37 124.2 . . ?
C33 C32 C37 118.1 . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.8 . . ?
C34 C33 H33 119.1 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 119.1 . . ?
C34 C35 C38 122.9 . . ?
C36 C35 C38 118.0 . . ?
C31 C36 C35 120.1 . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C38 C35 111.1 . . ?
N2 C38 H38A 109.4 . . ?
N2 C38 H38B 109.4 . . ?
C35 C38 H38A 109.4 . . ?
C35 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
N2 C39 H39 118.0 . . ?
N2 C39 C40 124.1 . . ?
C40 C39 H39 118.0 . . ?
C41 C40 C39 120.6 . . ?
C41 C40 C45 119.5 . . ?
C45 C40 C39 119.9 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.1 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 119.3 . . ?
C41 C42 C43 121.5 . . ?
C43 C42 H42 119.3 . . ?
C42 C43 H43 121.1 . . ?
C44 C43 C42 117.8 . . ?
C44 C43 H43 121.1 . . ?
C43 C44 C5 118.0 . . ?
C45 C44 C5 121.1 . . ?
C45 C44 C43 120.9 . . ?
C40 C45 H45 119.9 . . ?
C44 C45 C40 120.2 . . ?
C44 C45 H45 119.9 . . ?
C47 C46 C1 121.4 . . ?
C51 C46 C1 118.7 . . ?
C51 C46 C47 119.8 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.3 . . ?
C49 C48 C47 119.4 . . ?
C49 C48 H48 120.3 . . ?
C48 C49 H49 119.3 . . ?
C50 C49 C48 121.5 . . ?
C50 C49 H49 119.3 . . ?
C49 C50 C51 118.9 . . ?
C49 C50 C52 121.1 . . ?
C51 C50 C52 120.0 . . ?
C46 C51 C50 120.4 . . ?
C46 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
N3 C52 C50 123.7 . . ?
N3 C52 H52 118.1 . . ?
C50 C52 H52 118.1 . . ?
N3 C53 H53A 109.3 . . ?
N3 C53 H53B 109.3 . . ?
N3 C53 C54 111.5 . . ?
H53A C53 H53B 108.0 . . ?
C54 C53 H53A 109.3 . . ?
C54 C53 H53B 109.3 . . ?
C55 C54 C53 120.1 . . ?
C55 C54 C59 118.4 . . ?
C59 C54 C53 121.4 . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.3 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 H56 119.2 . . ?
C57 C56 C55 121.6 . . ?
C57 C56 H56 119.2 . . ?
C56 C57 C58 118.5 . . ?
C56 C57 C60 119.1 . . ?
C58 C57 C60 122.4 . . ?
C57 C58 C27 122.4 . . ?
C59 C58 C27 119.0 . . ?
C59 C58 C57 118.7 . . ?
C54 C59 C58 122.6 . . ?
C54 C59 H59 118.7 . . ?
C58 C59 H59 118.7 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C76 N4 C77 118.6 . . ?
C99 N5 C98 119.9 . . ?
C112 N6 C113 117.2 . . ?
C62 C61 C67 119.3 . . ?
C66 C61 C62 122.6 . . ?
C66 C61 C67 118.1 . . ?
C61 C62 C63 118.2 . . ?
C61 C62 C106 122.0 . . ?
C63 C62 C106 119.8 . . ?
C62 C63 C68 119.1 . . ?
C64 C63 C62 120.3 . . ?
C64 C63 C68 120.5 . . ?
C63 C64 C65 120.9 . . ?
C63 C64 C104 120.0 . . ?
C65 C64 C104 118.9 . . ?
C64 C65 C66 118.9 . . ?
C64 C65 C69 121.1 . . ?
C66 C65 C69 120.0 . . ?
C61 C66 C65 119.0 . . ?
C61 C66 C70 120.8 . . ?
C65 C66 C70 120.0 . . ?
C61 C67 H67A 109.5 . . ?
C61 C67 H67B 109.5 . . ?
C61 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C63 C68 H68A 109.5 . . ?
C63 C68 H68B 109.5 . . ?
C63 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C65 C69 H69A 109.5 . . ?
C65 C69 H69B 109.5 . . ?
C65 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 C66 121.9 . . ?
C71 C70 C75 119.5 . . ?
C75 C70 C66 118.4 . . ?
C70 C71 H71 119.7 . . ?
C70 C71 C72 120.6 . . ?
C72 C71 H71 119.7 . . ?
C71 C72 H72 119.9 . . ?
C71 C72 C73 120.2 . . ?
C73 C72 H72 119.9 . . ?
C72 C73 H73 120.1 . . ?
C74 C73 C72 119.9 . . ?
C74 C73 H73 120.1 . . ?
C73 C74 C75 119.8 . . ?
C73 C74 C76 121.0 . . ?
C75 C74 C76 119.1 . . ?
C70 C75 C74 119.8 . . ?
C70 C75 H75 120.1 . . ?
C74 C75 H75 120.1 . . ?
N4 C76 C74 123.4 . . ?
N4 C76 H76 118.3 . . ?
C74 C76 H76 118.3 . . ?
N4 C77 H77A 108.8 . . ?
N4 C77 H77B 108.8 . . ?
N4 C77 C78 113.7 . . ?
H77A C77 H77B 107.7 . . ?
C78 C77 H77A 108.8 . . ?
C78 C77 H77B 108.8 . . ?
C79 C78 C77 120.5 . . ?
C79 C78 C83 118.3 . . ?
C83 C78 C77 121.2 . . ?
C78 C79 H79 119.9 . . ?
C80 C79 C78 120.1 . . ?
C80 C79 H79 119.9 . . ?
C79 C80 H80 118.7 . . ?
C79 C80 C81 122.6 . . ?
C81 C80 H80 118.7 . . ?
C80 C81 C84 119.8 . . ?
C82 C81 C80 117.3 . . ?
C82 C81 C84 122.8 . . ?
C81 C82 C85 122.2 . . ?
C83 C82 C81 119.3 . . ?
C83 C82 C85 118.4 . . ?
C78 C83 H83 118.8 . . ?
C82 C83 C78 122.3 . . ?
C82 C83 H83 118.8 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 C82 122.7 . . ?
C86 C85 C90 117.3 . . ?
C90 C85 C82 119.9 . . ?
C85 C86 H86 118.3 . . ?
C85 C86 C87 123.4 . . ?
C87 C86 H86 118.3 . . ?
C86 C87 C88 117.5 . . ?
C86 C87 C118 122.0 . . ?
C88 C87 C118 120.5 . . ?
C87 C88 H88 119.6 . . ?
C89 C88 C87 120.9 . . ?
C89 C88 H88 119.6 . . ?
C88 C89 C90 119.1 . . ?
C88 C89 C91 120.5 . . ?
C90 C89 C91 120.4 . . ?
C85 C90 H90 119.1 . . ?
C89 C90 C85 121.8 . . ?
C89 C90 H90 119.1 . . ?
C92 C91 C89 117.6 . . ?
C92 C91 C96 120.5 . . ?
C96 C91 C89 121.8 . . ?
C91 C92 H92 119.7 . . ?
C91 C92 C93 120.6 . . ?
C93 C92 H92 119.7 . . ?
C92 C93 C98 119.3 . . ?
C94 C93 C92 118.9 . . ?
C94 C93 C98 121.8 . . ?
C93 C94 H94 119.5 . . ?
C93 C94 C95 121.0 . . ?
C95 C94 H94 119.5 . . ?
C94 C95 H95 119.6 . . ?
C94 C95 C96 120.9 . . ?
C96 C95 H95 119.6 . . ?
C91 C96 C95 118.1 . . ?
C91 C96 C97 123.9 . . ?
C95 C96 C97 118.0 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
N5 C98 C93 113.1 . . ?
N5 C98 H98A 109.0 . . ?
N5 C98 H98B 109.0 . . ?
C93 C98 H98A 109.0 . . ?
C93 C98 H98B 109.0 . . ?
H98A C98 H98B 107.8 . . ?
N5 C99 H99 118.5 . . ?
N5 C99 C100 123.0 . . ?
C100 C99 H99 118.5 . . ?
C101 C100 C99 122.3 . . ?
C101 C100 C105 116.5 . . ?
C105 C100 C99 121.2 . . ?
C100 C101 H101 119.2 . . ?
C102 C101 C100 121.6 . . ?
C102 C101 H101 119.2 . . ?
C101 C102 H102 120.1 . . ?
C101 C102 C103 119.7 . . ?
C103 C102 H102 120.1 . . ?
C102 C103 H103 120.1 . . ?
C104 C103 C102 119.8 . . ?
C104 C103 H103 120.1 . . ?
C103 C104 C64 119.0 . . ?
C105 C104 C64 121.1 . . ?
C105 C104 C103 119.9 . . ?
C100 C105 H105 118.7 . . ?
C104 C105 C100 122.5 . . ?
C104 C105 H105 118.7 . . ?
C107 C106 C62 121.6 . . ?
C111 C106 C62 119.3 . . ?
C111 C106 C107 119.1 . . ?
C106 C107 H107 119.7 . . ?
C108 C107 C106 120.7 . . ?
C108 C107 H107 119.7 . . ?
C107 C108 H108 120.1 . . ?
C107 C108 C109 119.7 . . ?
C109 C108 H108 120.2 . . ?
C108 C109 H109 119.6 . . ?
C110 C109 C108 120.7 . . ?
C110 C109 H109 119.6 . . ?
C109 C110 C111 119.7 . . ?
C109 C110 C112 120.0 . . ?
C111 C110 C112 120.2 . . ?
C106 C111 C110 120.1 . . ?
C106 C111 H111 119.9 . . ?
C110 C111 H111 119.9 . . ?
N6 C112 C110 122.7 . . ?
N6 C112 H112 118.7 . . ?
C110 C112 H112 118.7 . . ?
N6 C113 H11A 109.1 . . ?
N6 C113 H11B 109.1 . . ?
N6 C113 C114 112.7 . . ?
H11A C113 H11B 107.8 . . ?
C114 C113 H11A 109.1 . . ?
C114 C113 H11B 109.1 . . ?
C115 C114 C113 120.4 . . ?
C115 C114 C119 117.5 . . ?
C119 C114 C113 121.9 . . ?
C114 C115 H115 119.8 . . ?
C116 C115 C114 120.4 . . ?
C116 C115 H115 119.8 . . ?
C115 C116 H116 119.0 . . ?
C117 C116 C115 122.0 . . ?
C117 C116 H116 119.0 . . ?
C116 C117 C118 118.8 . . ?
C116 C117 C120 120.4 . . ?
C118 C117 C120 120.8 . . ?
C117 C118 C87 122.2 . . ?
C119 C118 C87 119.0 . . ?
C119 C118 C117 118.9 . . ?
C114 C119 C118 122.3 . . ?
C114 C119 H119 118.8 . . ?
C118 C119 H119 118.8 . . ?
C117 C120 H12A 109.5 . . ?
C117 C120 H12B 109.5 . . ?
C117 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
