# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_4czean
_database_code_depnum_ccdc_archive 'CCDC 2224330'
loop_
_audit_author_name
_audit_author_address
'Liu liubogiao'
;Guangdong University of Technology
China
;
_audit_update_record             
;
2022-12-05 deposited with the CCDC.	2024-04-14 downloaded from the CCDC.
;
_audit_creation_date             2022-11-26
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C H Cl3), C66 H38 N6'
_chemical_formula_sum            'C68 H40 Cl6 N6'
_chemical_formula_weight         1153.76
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.4428(7)
_cell_length_b                   17.4445(9)
_cell_length_c                   22.1522(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.072(4)
_cell_angle_gamma                90
_cell_volume                     5525.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8179
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      29.0260
_cell_measurement_theta_min      2.5150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24585
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.151
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     38.00  81.00   1.00    6.00    --   12.05 178.00   0.00   43
  2  ω    -21.00  89.00   1.00    6.00    --   12.05  19.00  60.00  110
  3  ω     52.00  99.00   1.00    6.00    --   12.05-178.00 -90.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0414030000
_diffrn_orient_matrix_UB_12      -0.0224056000
_diffrn_orient_matrix_UB_13      0.0032407000
_diffrn_orient_matrix_UB_21      0.0186796000
_diffrn_orient_matrix_UB_22      0.0241294000
_diffrn_orient_matrix_UB_23      -0.0210909000
_diffrn_orient_matrix_UB_31      0.0199348000
_diffrn_orient_matrix_UB_32      0.0238610000
_diffrn_orient_matrix_UB_33      0.0242929000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7445
_reflns_number_total             9728
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.731
_refine_diff_density_min         -1.621
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         9728
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0739
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0964P)²+10.1546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1890
_refine_ls_wR_factor_ref         0.2064
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 Cl3A, Cl4A, Cl5, C67
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Cl3A \\sim Cl4A \\sim Cl5 \\sim C67: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.004 within 2A
Uanis(ClA) = Uanis(C68) = Uanis(Cl1A) = Uanis(Cl2A)
Uanis(Cl1A) = Uanis(Cl5) = Uanis(Cl3A) = Uanis(ClA) = Uanis(Cl4A) = Uanis(Cl2A)
= Uanis(C67)
4. Rigid body (RIGU) restrains
 Cl00, Cl3, Cl3A, Cl4, Cl4A, Cl5, C67
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Cl, Cl1, Cl1A, Cl2, Cl2A, ClA, C68
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(Cl1A)=Sof(Cl2A)=Sof(ClA)=Sof(H68A)=1-FVAR(1)
 Sof(Cl)=Sof(Cl1)=Sof(Cl2)=Sof(H68)=FVAR(1)
 Sof(Cl3A)=Sof(Cl4A)=Sof(Cl5)=Sof(H67A)=1-FVAR(2)
 Sof(Cl00)=Sof(Cl3)=Sof(Cl4)=Sof(H67)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C68(H68), C68(H68A), C67(H67), C67(H67A)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C14(H14), C15(H15), C16(H16),
 C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C32(H32), C33(H33), C34(H34),
  C35(H35), C38(H38), C39(H39), C40(H40), C41(H41), C44(H44), C45(H45),
 C46(H46), C47(H47), C50(H50), C51(H51), C52(H52), C53(H53), C56(H56), C57(H57),
  C58(H58), C59(H59), C63(H63), C64(H64), C65(H65), C66(H66)
;
_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
Cl Cl 0.16714(16) 0.77379(19) 0.65730(16) 0.1462(12) Uani 0.824(2) 1 d . . P A
1
Cl1 Cl 0.02845(18) 0.65772(10) 0.67025(10) 0.0868(6) Uani 0.824(2) 1 d . . P A
1
Cl1A Cl 0.0765(8) 0.6550(6) 0.6923(5) 0.0839(6) Uani 0.176(2) 1 d . . P A 2
Cl2 Cl 0.0761(3) 0.76668(13) 0.76605(11) 0.1513(14) Uani 0.824(2) 1 d . . P A 1
Cl2A Cl -0.0301(7) 0.7726(5) 0.7491(4) 0.0839(6) Uani 0.176(2) 1 d . . P A 2
ClA Cl 0.1612(6) 0.7870(5) 0.7190(4) 0.0839(6) Uani 0.176(2) 1 d . . P A 2
C68 C 0.0616(4) 0.7531(3) 0.6898(3) 0.0839(6) Uani 1 1 d . . . . .
H68 H 0.011995 0.787469 0.671121 0.101 Uiso 0.824(2) 1 calc R U P A 1
H68A H 0.040132 0.772509 0.648677 0.101 Uiso 0.176(2) 1 calc R U P A 2
Cl00 Cl 0.25743(15) 0.1374(2) 0.88619(12) 0.0899(8) Uani 0.815(2) 1 d . . P B 1
Cl3 Cl 0.33946(14) 0.13248(19) 0.77741(10) 0.1224(10) Uani 0.815(2) 1 d . . P B
1
Cl3A Cl 0.2842(7) 0.1259(5) 0.8121(4) 0.0839(6) Uani 0.185(2) 1 d . U P B 2
Cl4 Cl 0.19325(18) 0.24413(12) 0.78401(9) 0.1046(7) Uani 0.815(2) 1 d . . P B 1
Cl4A Cl 0.3068(6) 0.2201(5) 0.7863(4) 0.0839(6) Uani 0.185(2) 1 d . U P B 2
Cl5 Cl 0.2276(10) 0.1279(9) 0.8829(7) 0.0839(6) Uani 0.185(2) 1 d . U P B 2
C67 C 0.2309(5) 0.1523(4) 0.8052(3) 0.0839(6) Uani 1 1 d . U . . .
H67 H 0.183655 0.115003 0.788009 0.101 Uiso 0.815(2) 1 calc R U P B 1
H67A H 0.180876 0.134026 0.774044 0.101 Uiso 0.185(2) 1 calc R U P B 2
N1 N 0.08446(18) 0.46104(15) 0.64034(11) 0.0253(6) Uani 1 1 d . . . . .
N2 N -0.02637(18) 0.46646(16) 0.73887(12) 0.0285(6) Uani 1 1 d . . . . .
N3 N 0.05907(18) 0.48333(15) 0.85767(11) 0.0247(6) Uani 1 1 d . . . . .
N4 N 0.25323(17) 0.51294(15) 0.88122(11) 0.0247(6) Uani 1 1 d . . . . .
N5 N 0.36096(17) 0.51530(15) 0.78508(11) 0.0240(6) Uani 1 1 d . . . . .
N6 N 0.27713(17) 0.48074(14) 0.66366(11) 0.0232(6) Uani 1 1 d . . . . .
C1 C -0.2430(2) 0.4387(2) 0.67988(17) 0.0410(9) Uani 1 1 d . . . . .
H1 H -0.244761 0.447128 0.721165 0.049 Uiso 1 1 calc R U . . .
C2 C -0.3264(3) 0.4234(2) 0.63931(18) 0.0448(10) Uani 1 1 d . . . . .
H2 H -0.383241 0.422612 0.654520 0.054 Uiso 1 1 calc R U . . .
C3 C -0.3254(2) 0.4095(2) 0.57814(17) 0.0411(9) Uani 1 1 d . . . . .
H3 H -0.381127 0.398725 0.553136 0.049 Uiso 1 1 calc R U . . .
C4 C -0.2407(2) 0.4115(2) 0.55286(15) 0.0331(8) Uani 1 1 d . . . . .
C5 C -0.2264(3) 0.3976(2) 0.49171(15) 0.0367(8) Uani 1 1 d . . . . .
H5 H -0.277337 0.386039 0.462558 0.044 Uiso 1 1 calc R U . . .
C6 C -0.1384(3) 0.4011(2) 0.47498(16) 0.0377(8) Uani 1 1 d . . . . .
H6 H -0.131674 0.392084 0.434455 0.045 Uiso 1 1 calc R U . . .
C7 C -0.0577(3) 0.4178(2) 0.51688(15) 0.0336(8) Uani 1 1 d . . . . .
H7 H 0.001220 0.418971 0.504505 0.040 Uiso 1 1 calc R U . . .
C8 C -0.0689(2) 0.43230(19) 0.57640(14) 0.0284(7) Uani 1 1 d . . . . .
C9 C -0.0059(2) 0.45050(18) 0.63260(14) 0.0260(7) Uani 1 1 d . . . . .
C10 C -0.0618(2) 0.45402(19) 0.68230(14) 0.0275(7) Uani 1 1 d . . . . .
C11 C -0.1600(2) 0.4409(2) 0.65657(15) 0.0320(8) Uani 1 1 d . . . . .
C12 C -0.1596(2) 0.42812(19) 0.59367(15) 0.0292(7) Uani 1 1 d . . . . .
C13 C -0.0200(2) 0.52701(18) 0.86586(14) 0.0255(7) Uani 1 1 d . . . . .
C14 C -0.0545(2) 0.5942(2) 0.83696(16) 0.0341(8) Uani 1 1 d . . . . .
H14 H -0.024923 0.617014 0.806887 0.041 Uiso 1 1 calc R U . . .
C15 C -0.1344(3) 0.6255(2) 0.85474(17) 0.0407(9) Uani 1 1 d . . . . .
H15 H -0.159097 0.670158 0.835973 0.049 Uiso 1 1 calc R U . . .
C16 C -0.1791(2) 0.5919(2) 0.90017(18) 0.0425(9) Uani 1 1 d . . . . .
H16 H -0.232958 0.614202 0.910965 0.051 Uiso 1 1 calc R U . . .
C17 C -0.1440(2) 0.5259(2) 0.92906(17) 0.0401(9) Uani 1 1 d . . . . .
H17 H -0.173480 0.503737 0.959477 0.048 Uiso 1 1 calc R U . . .
C18 C -0.0636(2) 0.49283(19) 0.91203(14) 0.0286(7) Uani 1 1 d . . . . .
C19 C -0.0114(2) 0.42522(19) 0.93175(14) 0.0297(7) Uani 1 1 d . . . . .
C20 C -0.0219(3) 0.3683(2) 0.97439(17) 0.0435(9) Uani 1 1 d . . . . .
H20 H -0.069604 0.371667 0.998416 0.052 Uiso 1 1 calc R U . . .
C21 C 0.0385(3) 0.3073(2) 0.98069(19) 0.0512(11) Uani 1 1 d . . . . .
H21 H 0.031724 0.269309 1.009194 0.061 Uiso 1 1 calc R U . . .
C22 C 0.1102(3) 0.3017(2) 0.94470(18) 0.0446(9) Uani 1 1 d . . . . .
H22 H 0.149760 0.259423 0.949190 0.053 Uiso 1 1 calc R U . . .
C23 C 0.1237(2) 0.3579(2) 0.90223(16) 0.0336(8) Uani 1 1 d . . . . .
H23 H 0.171730 0.354207 0.878434 0.040 Uiso 1 1 calc R U . . .
C24 C 0.0628(2) 0.41968(18) 0.89686(14) 0.0266(7) Uani 1 1 d . . . . .
C25 C 0.0693(2) 0.47691(18) 0.74831(14) 0.0239(7) Uani 1 1 d . . . . .
C26 C 0.1242(2) 0.47417(17) 0.69976(13) 0.0230(6) Uani 1 1 d . . . . .
C27 C 0.2226(2) 0.48479(17) 0.71222(13) 0.0221(6) Uani 1 1 d . . . . .
C28 C 0.2641(2) 0.49985(17) 0.77152(13) 0.0214(6) Uani 1 1 d . . . . .
C29 C 0.2086(2) 0.50110(17) 0.82049(13) 0.0229(6) Uani 1 1 d . . . . .
C30 C 0.1131(2) 0.48933(17) 0.80907(13) 0.0228(6) Uani 1 1 d . . . . .
C31 C 0.2857(2) 0.41608(17) 0.62728(13) 0.0220(6) Uani 1 1 d . . . . .
C32 C 0.2373(2) 0.34659(19) 0.62421(15) 0.0297(7) Uani 1 1 d . . . . .
H32 H 0.193554 0.336282 0.650207 0.036 Uiso 1 1 calc R U . . .
C33 C 0.2565(3) 0.29371(19) 0.58129(15) 0.0343(8) Uani 1 1 d . . . . .
H33 H 0.223894 0.247573 0.577872 0.041 Uiso 1 1 calc R U . . .
C34 C 0.3235(3) 0.3076(2) 0.54284(15) 0.0365(8) Uani 1 1 d . . . . .
H34 H 0.334393 0.271043 0.514093 0.044 Uiso 1 1 calc R U . . .
C35 C 0.3735(2) 0.3752(2) 0.54728(14) 0.0316(8) Uani 1 1 d . . . . .
H35 H 0.418913 0.383992 0.522191 0.038 Uiso 1 1 calc R U . . .
C36 C 0.3552(2) 0.43041(18) 0.59005(13) 0.0239(7) Uani 1 1 d . . . . .
C37 C 0.3904(2) 0.50673(19) 0.60423(13) 0.0251(7) Uani 1 1 d . . . . .
C38 C 0.4575(2) 0.5523(2) 0.58176(15) 0.0341(8) Uani 1 1 d . . . . .
H38 H 0.493750 0.532529 0.553912 0.041 Uiso 1 1 calc R U . . .
C39 C 0.4690(3) 0.6272(2) 0.60157(17) 0.0408(9) Uani 1 1 d . . . . .
H39 H 0.513834 0.657843 0.587128 0.049 Uiso 1 1 calc R U . . .
C40 C 0.4147(3) 0.6573(2) 0.64276(16) 0.0388(9) Uani 1 1 d . . . . .
H40 H 0.422418 0.708354 0.654453 0.047 Uiso 1 1 calc R U . . .
C41 C 0.3490(2) 0.61283(19) 0.66694(14) 0.0305(7) Uani 1 1 d . . . . .
H41 H 0.312753 0.633181 0.694581 0.037 Uiso 1 1 calc R U . . .
C42 C 0.3394(2) 0.53686(18) 0.64828(13) 0.0228(6) Uani 1 1 d . . . . .
C43 C 0.4352(2) 0.4648(2) 0.78120(13) 0.0277(7) Uani 1 1 d . . . . .
C44 C 0.4325(2) 0.3892(2) 0.76124(14) 0.0337(8) Uani 1 1 d . . . . .
H44 H 0.376567 0.365891 0.745103 0.040 Uiso 1 1 calc R U . . .
C45 C 0.5169(3) 0.3499(2) 0.76640(16) 0.0447(10) Uani 1 1 d . . . . .
H45 H 0.517576 0.299189 0.753597 0.054 Uiso 1 1 calc R U . . .
C46 C 0.6009(3) 0.3853(3) 0.79048(19) 0.0536(11) Uani 1 1 d . . . . .
H46 H 0.656249 0.357423 0.793841 0.064 Uiso 1 1 calc R U . . .
C47 C 0.6031(3) 0.4606(3) 0.80933(18) 0.0494(11) Uani 1 1 d . . . . .
H47 H 0.659475 0.483717 0.824815 0.059 Uiso 1 1 calc R U . . .
C48 C 0.5194(2) 0.5016(2) 0.80482(15) 0.0341(8) Uani 1 1 d . . . . .
C49 C 0.4962(2) 0.5788(2) 0.82122(14) 0.0339(8) Uani 1 1 d . . . . .
C50 C 0.5476(3) 0.6436(3) 0.84373(17) 0.0507(11) Uani 1 1 d . . . . .
H50 H 0.612430 0.641335 0.852043 0.061 Uiso 1 1 calc R U . . .
C51 C 0.5012(3) 0.7103(3) 0.85340(18) 0.0529(11) Uani 1 1 d . . . . .
H51 H 0.535279 0.753118 0.868517 0.063 Uiso 1 1 calc R U . . .
C52 C 0.4045(3) 0.7150(2) 0.84098(16) 0.0452(10) Uani 1 1 d . . . . .
H52 H 0.374894 0.760775 0.847983 0.054 Uiso 1 1 calc R U . . .
C53 C 0.3514(3) 0.6526(2) 0.81836(15) 0.0339(8) Uani 1 1 d . . . . .
H53 H 0.286636 0.655932 0.809566 0.041 Uiso 1 1 calc R U . . .
C54 C 0.3980(2) 0.58515(19) 0.80927(13) 0.0277(7) Uani 1 1 d . . . . .
C55 C 0.2413(2) 0.57695(18) 0.91770(14) 0.0259(7) Uani 1 1 d . . . . .
C56 C 0.1873(2) 0.6423(2) 0.90424(16) 0.0323(8) Uani 1 1 d . . . . .
H56 H 0.146752 0.646523 0.867854 0.039 Uiso 1 1 calc R U . . .
C57 C 0.1957(3) 0.7008(2) 0.94671(17) 0.0398(9) Uani 1 1 d . . . . .
H57 H 0.161426 0.745632 0.938352 0.048 Uiso 1 1 calc R U . . .
C58 C 0.2550(3) 0.6937(2) 1.00214(18) 0.0467(10) Uani 1 1 d . . . . .
H58 H 0.259598 0.733943 1.029948 0.056 Uiso 1 1 calc R U . . .
C59 C 0.3065(3) 0.6283(2) 1.01608(16) 0.0403(9) Uani 1 1 d . . . . .
H59 H 0.344862 0.623800 1.053319 0.048 Uiso 1 1 calc R U . . .
C60 C 0.3006(2) 0.5687(2) 0.97362(14) 0.0313(8) Uani 1 1 d . . . . .
C61 C 0.3475(2) 0.4956(2) 0.97175(14) 0.0300(7) Uani 1 1 d . . . . .
C62 C 0.3191(2) 0.46392(18) 0.91364(14) 0.0261(7) Uani 1 1 d . . . . .
C63 C 0.3528(2) 0.3938(2) 0.89657(15) 0.0323(8) Uani 1 1 d . . . . .
H63 H 0.333663 0.373365 0.858050 0.039 Uiso 1 1 calc R U . . .
C64 C 0.4158(2) 0.3553(2) 0.93862(17) 0.0397(9) Uani 1 1 d . . . . .
H64 H 0.440075 0.308544 0.928056 0.048 Uiso 1 1 calc R U . . .
C65 C 0.4438(3) 0.3856(2) 0.99724(18) 0.0448(10) Uani 1 1 d . . . . .
H65 H 0.485589 0.358363 1.025054 0.054 Uiso 1 1 calc R U . . .
C66 C 0.4102(3) 0.4550(2) 1.01377(16) 0.0399(9) Uani 1 1 d . . . . .
H66 H 0.429059 0.474792 1.052543 0.048 Uiso 1 1 calc R U . . .


_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
Cl C68 1.811(7) . ?
Cl1 C68 1.768(6) . ?
Cl1A C68 1.724(13) . ?
Cl2 C68 1.690(7) . ?
Cl2A C68 2.022(11) . ?
ClA C68 1.606(11) . ?
C68 H68 0.9800 . ?
C68 H68A 0.9800 . ?
Cl00 C67 1.799(7) . ?
Cl3 C67 1.797(7) . ?
Cl3A C67 0.891(9) . ?
Cl4 C67 1.736(7) . ?
Cl4A C67 1.706(10) . ?
Cl5 C67 1.780(17) . ?
C67 H67 0.9800 . ?
C67 H67A 0.9800 . ?
N1 C9 1.305(4) . ?
N1 C26 1.379(4) . ?
N2 C10 1.304(4) . ?
N2 C25 1.381(4) . ?
N3 C13 1.406(4) . ?
N3 C24 1.406(4) . ?
N3 C30 1.419(4) . ?
N4 C29 1.423(4) . ?
N4 C55 1.403(4) . ?
N4 C62 1.400(4) . ?
N5 C28 1.415(4) . ?
N5 C43 1.399(4) . ?
N5 C54 1.406(4) . ?
N6 C27 1.422(4) . ?
N6 C31 1.402(4) . ?
N6 C42 1.404(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.424(5) . ?
C1 C11 1.370(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.415(5) . ?
C4 C5 1.419(5) . ?
C4 C12 1.406(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.374(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.415(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.374(5) . ?
C8 C9 1.470(4) . ?
C8 C12 1.417(5) . ?
C9 C10 1.455(4) . ?
C10 C11 1.471(5) . ?
C11 C12 1.412(5) . ?
C13 C14 1.393(5) . ?
C13 C18 1.407(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.399(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.395(5) . ?
C18 C19 1.435(5) . ?
C19 C20 1.393(5) . ?
C19 C24 1.410(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.371(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.395(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.392(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.385(5) . ?
C25 C26 1.424(4) . ?
C25 C30 1.421(4) . ?
C26 C27 1.421(4) . ?
C27 C28 1.390(4) . ?
C28 C29 1.437(4) . ?
C29 C30 1.383(4) . ?
C31 C32 1.396(4) . ?
C31 C36 1.408(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.381(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.397(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.379(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.402(5) . ?
C36 C37 1.444(4) . ?
C37 C38 1.398(5) . ?
C37 C42 1.404(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.380(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.388(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.390(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.389(5) . ?
C43 C44 1.391(5) . ?
C43 C48 1.409(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.389(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.397(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.377(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.397(5) . ?
C48 C49 1.447(5) . ?
C49 C50 1.404(5) . ?
C49 C54 1.410(5) . ?
C50 H50 0.9300 . ?
C50 C51 1.375(6) . ?
C51 H51 0.9300 . ?
C51 C52 1.387(6) . ?
C52 H52 0.9300 . ?
C52 C53 1.384(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.384(5) . ?
C55 C56 1.391(5) . ?
C55 C60 1.411(5) . ?
C56 H56 0.9300 . ?
C56 C57 1.382(5) . ?
C57 H57 0.9300 . ?
C57 C58 1.401(6) . ?
C58 H58 0.9300 . ?
C58 C59 1.373(6) . ?
C59 H59 0.9300 . ?
C59 C60 1.397(5) . ?
C60 C61 1.447(5) . ?
C61 C62 1.408(4) . ?
C61 C66 1.397(5) . ?
C62 C63 1.389(5) . ?
C63 H63 0.9300 . ?
C63 C64 1.381(5) . ?
C64 H64 0.9300 . ?
C64 C65 1.408(6) . ?
C65 H65 0.9300 . ?
C65 C66 1.373(6) . ?
C66 H66 0.9300 . ?

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
Cl C68 H68 108.4 . . ?
Cl1 C68 Cl 107.7(3) . . ?
Cl1 C68 H68 108.4 . . ?
Cl1A C68 Cl2A 103.7(6) . . ?
Cl1A C68 H68A 113.3 . . ?
Cl2 C68 Cl 112.1(4) . . ?
Cl2 C68 Cl1 111.6(4) . . ?
Cl2 C68 H68 108.4 . . ?
Cl2A C68 H68A 113.3 . . ?
ClA C68 Cl1A 104.6(6) . . ?
ClA C68 Cl2A 107.9(5) . . ?
ClA C68 H68A 113.3 . . ?
Cl00 C67 H67 109.4 . . ?
Cl3 C67 Cl00 103.9(4) . . ?
Cl3 C67 Cl4 109.8(4) . . ?
Cl3 C67 H67 109.4 . . ?
Cl3A C67 Cl4A 80.2(8) . . ?
Cl3A C67 Cl5 81.4(9) . . ?
Cl3A C67 H67A 119.1 . . ?
Cl4 C67 Cl00 114.7(4) . . ?
Cl4 C67 H67 109.4 . . ?
Cl4A C67 Cl5 120.6(7) . . ?
Cl4A C67 H67A 119.2 . . ?
Cl5 C67 H67A 119.2 . . ?
C9 N1 C26 115.0(3) . . ?
C10 N2 C25 114.7(3) . . ?
C13 N3 C24 108.1(2) . . ?
C13 N3 C30 126.9(3) . . ?
C24 N3 C30 123.3(3) . . ?
C55 N4 C29 125.8(3) . . ?
C62 N4 C29 125.5(3) . . ?
C62 N4 C55 108.7(2) . . ?
C43 N5 C28 127.6(3) . . ?
C43 N5 C54 108.4(3) . . ?
C54 N5 C28 123.9(3) . . ?
C31 N6 C27 125.3(2) . . ?
C31 N6 C42 108.1(2) . . ?
C42 N6 C27 126.2(2) . . ?
C2 C1 H1 120.8 . . ?
C11 C1 H1 120.8 . . ?
C11 C1 C2 118.3(3) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 121.9(3) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.9(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 128.5(3) . . ?
C12 C4 C3 116.0(3) . . ?
C12 C4 C5 115.4(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 118.6 . . ?
C5 C6 C7 122.7(3) . . ?
C7 C6 H6 118.6 . . ?
C6 C7 H7 121.0 . . ?
C8 C7 C6 118.0(3) . . ?
C8 C7 H7 121.0 . . ?
C7 C8 C9 135.2(3) . . ?
C7 C8 C12 119.2(3) . . ?
C12 C8 C9 105.6(3) . . ?
N1 C9 C8 129.1(3) . . ?
N1 C9 C10 123.1(3) . . ?
C10 C9 C8 107.8(3) . . ?
N2 C10 C9 123.3(3) . . ?
N2 C10 C11 128.7(3) . . ?
C9 C10 C11 107.9(3) . . ?
C1 C11 C10 134.9(3) . . ?
C1 C11 C12 119.5(3) . . ?
C12 C11 C10 105.6(3) . . ?
C4 C12 C8 123.7(3) . . ?
C4 C12 C11 123.3(3) . . ?
C11 C12 C8 113.0(3) . . ?
N3 C13 C18 108.6(3) . . ?
C14 C13 N3 129.8(3) . . ?
C14 C13 C18 121.6(3) . . ?
C13 C14 H14 121.3 . . ?
C15 C14 C13 117.4(3) . . ?
C15 C14 H14 121.3 . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.8(4) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.1(3) . . ?
C18 C17 H17 120.5 . . ?
C13 C18 C19 107.4(3) . . ?
C17 C18 C13 119.7(3) . . ?
C17 C18 C19 132.8(3) . . ?
C20 C19 C18 133.6(3) . . ?
C20 C19 C24 119.1(3) . . ?
C24 C19 C18 107.3(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.6(3) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.5(4) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 121.4 . . ?
C24 C23 C22 117.3(3) . . ?
C24 C23 H23 121.4 . . ?
N3 C24 C19 108.5(3) . . ?
C23 C24 N3 129.5(3) . . ?
C23 C24 C19 121.9(3) . . ?
N2 C25 C26 122.2(3) . . ?
N2 C25 C30 117.8(3) . . ?
C30 C25 C26 120.0(3) . . ?
N1 C26 C25 121.7(3) . . ?
N1 C26 C27 118.5(3) . . ?
C27 C26 C25 119.8(3) . . ?
C26 C27 N6 119.5(3) . . ?
C28 C27 N6 120.9(3) . . ?
C28 C27 C26 119.7(3) . . ?
N5 C28 C29 118.5(3) . . ?
C27 C28 N5 121.3(3) . . ?
C27 C28 C29 120.2(3) . . ?
N4 C29 C28 119.3(3) . . ?
C30 C29 N4 120.2(3) . . ?
C30 C29 C28 120.5(3) . . ?
N3 C30 C25 119.2(3) . . ?
C29 C30 N3 120.9(3) . . ?
C29 C30 C25 119.7(3) . . ?
N6 C31 C36 108.8(3) . . ?
C32 C31 N6 130.0(3) . . ?
C32 C31 C36 121.3(3) . . ?
C31 C32 H32 121.1 . . ?
C33 C32 C31 117.8(3) . . ?
C33 C32 H32 121.1 . . ?
C32 C33 H33 119.1 . . ?
C32 C33 C34 121.8(3) . . ?
C34 C33 H33 119.1 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(3) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.3(3) . . ?
C36 C35 H35 120.4 . . ?
C31 C36 C37 107.1(3) . . ?
C35 C36 C31 119.4(3) . . ?
C35 C36 C37 133.4(3) . . ?
C38 C37 C36 133.4(3) . . ?
C38 C37 C42 119.4(3) . . ?
C42 C37 C36 107.1(3) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 C37 118.9(3) . . ?
C39 C38 H38 120.5 . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.8(3) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 119.3 . . ?
C39 C40 C41 121.5(3) . . ?
C41 C40 H40 119.3 . . ?
C40 C41 H41 121.2 . . ?
C40 C41 C42 117.5(3) . . ?
C42 C41 H41 121.2 . . ?
C37 C42 N6 108.9(3) . . ?
C41 C42 N6 129.3(3) . . ?
C41 C42 C37 121.6(3) . . ?
N5 C43 C48 108.7(3) . . ?
C44 C43 N5 129.0(3) . . ?
C44 C43 C48 122.3(3) . . ?
C43 C44 H44 121.4 . . ?
C45 C44 C43 117.2(4) . . ?
C45 C44 H44 121.4 . . ?
C44 C45 H45 119.4 . . ?
C44 C45 C46 121.2(4) . . ?
C46 C45 H45 119.4 . . ?
C45 C46 H46 119.4 . . ?
C47 C46 C45 121.3(4) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 H47 120.5 . . ?
C46 C47 C48 118.9(4) . . ?
C48 C47 H47 120.5 . . ?
C43 C48 C49 107.4(3) . . ?
C47 C48 C43 119.2(4) . . ?
C47 C48 C49 133.4(4) . . ?
C50 C49 C48 135.1(4) . . ?
C50 C49 C54 118.1(4) . . ?
C54 C49 C48 106.7(3) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 C49 119.5(4) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 119.4 . . ?
C50 C51 C52 121.1(4) . . ?
C52 C51 H51 119.4 . . ?
C51 C52 H52 119.4 . . ?
C53 C52 C51 121.2(4) . . ?
C53 C52 H52 119.4 . . ?
C52 C53 H53 121.2 . . ?
C54 C53 C52 117.7(4) . . ?
C54 C53 H53 121.2 . . ?
N5 C54 C49 108.8(3) . . ?
C53 C54 N5 128.7(3) . . ?
C53 C54 C49 122.4(3) . . ?
N4 C55 C60 108.5(3) . . ?
C56 C55 N4 129.8(3) . . ?
C56 C55 C60 121.7(3) . . ?
C55 C56 H56 121.1 . . ?
C57 C56 C55 117.8(3) . . ?
C57 C56 H56 121.1 . . ?
C56 C57 H57 119.5 . . ?
C56 C57 C58 121.1(4) . . ?
C58 C57 H57 119.5 . . ?
C57 C58 H58 119.5 . . ?
C59 C58 C57 121.1(3) . . ?
C59 C58 H58 119.5 . . ?
C58 C59 H59 120.4 . . ?
C58 C59 C60 119.1(3) . . ?
C60 C59 H59 120.4 . . ?
C55 C60 C61 107.0(3) . . ?
C59 C60 C55 119.2(3) . . ?
C59 C60 C61 133.7(3) . . ?
C62 C61 C60 107.1(3) . . ?
C66 C61 C60 133.6(3) . . ?
C66 C61 C62 119.2(3) . . ?
N4 C62 C61 108.6(3) . . ?
C63 C62 N4 129.6(3) . . ?
C63 C62 C61 121.8(3) . . ?
C62 C63 H63 121.1 . . ?
C64 C63 C62 117.9(3) . . ?
C64 C63 H63 121.1 . . ?
C63 C64 H64 119.5 . . ?
C63 C64 C65 121.1(4) . . ?
C65 C64 H64 119.5 . . ?
C64 C65 H65 119.6 . . ?
C66 C65 C64 120.7(3) . . ?
C66 C65 H65 119.6 . . ?
C61 C66 H66 120.3 . . ?
C65 C66 C61 119.3(3) . . ?
C65 C66 H66 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C9 C10 N2 -1.4(5) . . . . ?
N1 C9 C10 C11 178.9(3) . . . . ?
N1 C26 C27 N6 -0.7(4) . . . . ?
N1 C26 C27 C28 178.5(3) . . . . ?
N2 C10 C11 C1 1.6(7) . . . . ?
N2 C10 C11 C12 -178.1(3) . . . . ?
N2 C25 C26 N1 0.2(5) . . . . ?
N2 C25 C26 C27 -179.6(3) . . . . ?
N2 C25 C30 N3 5.9(4) . . . . ?
N2 C25 C30 C29 -179.1(3) . . . . ?
N3 C13 C14 C15 -179.4(3) . . . . ?
N3 C13 C18 C17 179.6(3) . . . . ?
N3 C13 C18 C19 -1.5(4) . . . . ?
N4 C29 C30 N3 -4.6(4) . . . . ?
N4 C29 C30 C25 -179.5(3) . . . . ?
N4 C55 C56 C57 -173.4(3) . . . . ?
N4 C55 C60 C59 175.2(3) . . . . ?
N4 C55 C60 C61 -2.2(3) . . . . ?
N4 C62 C63 C64 -177.5(3) . . . . ?
N5 C28 C29 N4 -3.9(4) . . . . ?
N5 C28 C29 C30 177.5(3) . . . . ?
N5 C43 C44 C45 -175.2(3) . . . . ?
N5 C43 C48 C47 176.0(3) . . . . ?
N5 C43 C48 C49 -2.7(3) . . . . ?
N6 C27 C28 N5 3.1(4) . . . . ?
N6 C27 C28 C29 -177.8(3) . . . . ?
N6 C31 C32 C33 176.4(3) . . . . ?
N6 C31 C36 C35 -177.0(3) . . . . ?
N6 C31 C36 C37 0.0(3) . . . . ?
C1 C2 C3 C4 -1.2(6) . . . . ?
C1 C11 C12 C4 -1.3(5) . . . . ?
C1 C11 C12 C8 179.9(3) . . . . ?
C2 C1 C11 C10 -179.6(4) . . . . ?
C2 C1 C11 C12 0.2(5) . . . . ?
C2 C3 C4 C5 178.9(4) . . . . ?
C2 C3 C4 C12 0.1(5) . . . . ?
C3 C4 C5 C6 -179.2(4) . . . . ?
C3 C4 C12 C8 179.8(3) . . . . ?
C3 C4 C12 C11 1.2(5) . . . . ?
C4 C5 C6 C7 0.5(6) . . . . ?
C5 C4 C12 C8 0.9(5) . . . . ?
C5 C4 C12 C11 -177.8(3) . . . . ?
C5 C6 C7 C8 -1.1(5) . . . . ?
C6 C7 C8 C9 179.2(4) . . . . ?
C6 C7 C8 C12 1.5(5) . . . . ?
C7 C8 C9 N1 2.9(6) . . . . ?
C7 C8 C9 C10 -176.0(4) . . . . ?
C7 C8 C12 C4 -1.5(5) . . . . ?
C7 C8 C12 C11 177.3(3) . . . . ?
C8 C9 C10 N2 177.6(3) . . . . ?
C8 C9 C10 C11 -2.1(4) . . . . ?
C9 N1 C26 C25 -0.9(4) . . . . ?
C9 N1 C26 C27 178.8(3) . . . . ?
C9 C8 C12 C4 -179.8(3) . . . . ?
C9 C8 C12 C11 -1.0(4) . . . . ?
C9 C10 C11 C1 -178.7(4) . . . . ?
C9 C10 C11 C12 1.5(4) . . . . ?
C10 N2 C25 C26 0.0(4) . . . . ?
C10 N2 C25 C30 -178.8(3) . . . . ?
C10 C11 C12 C4 178.5(3) . . . . ?
C10 C11 C12 C8 -0.3(4) . . . . ?
C11 C1 C2 C3 1.1(6) . . . . ?
C12 C4 C5 C6 -0.4(5) . . . . ?
C12 C8 C9 N1 -179.2(3) . . . . ?
C12 C8 C9 C10 1.9(4) . . . . ?
C13 N3 C24 C19 -2.7(3) . . . . ?
C13 N3 C24 C23 175.1(3) . . . . ?
C13 N3 C30 C25 -59.9(4) . . . . ?
C13 N3 C30 C29 125.2(3) . . . . ?
C13 C14 C15 C16 0.4(5) . . . . ?
C13 C18 C19 C20 -178.3(4) . . . . ?
C13 C18 C19 C24 -0.2(4) . . . . ?
C14 C13 C18 C17 0.9(5) . . . . ?
C14 C13 C18 C19 179.8(3) . . . . ?
C14 C15 C16 C17 0.3(6) . . . . ?
C15 C16 C17 C18 -0.5(6) . . . . ?
C16 C17 C18 C13 -0.1(5) . . . . ?
C16 C17 C18 C19 -178.7(4) . . . . ?
C17 C18 C19 C20 0.4(7) . . . . ?
C17 C18 C19 C24 178.5(4) . . . . ?
C18 C13 C14 C15 -1.0(5) . . . . ?
C18 C19 C20 C21 176.5(4) . . . . ?
C18 C19 C24 N3 1.8(3) . . . . ?
C18 C19 C24 C23 -176.2(3) . . . . ?
C19 C20 C21 C22 -0.2(6) . . . . ?
C20 C19 C24 N3 -179.8(3) . . . . ?
C20 C19 C24 C23 2.2(5) . . . . ?
C20 C21 C22 C23 1.1(6) . . . . ?
C21 C22 C23 C24 -0.3(5) . . . . ?
C22 C23 C24 N3 -178.9(3) . . . . ?
C22 C23 C24 C19 -1.3(5) . . . . ?
C24 N3 C13 C14 -178.8(3) . . . . ?
C24 N3 C13 C18 2.6(3) . . . . ?
C24 N3 C30 C25 103.5(3) . . . . ?
C24 N3 C30 C29 -71.4(4) . . . . ?
C24 C19 C20 C21 -1.4(5) . . . . ?
C25 N2 C10 C9 0.6(5) . . . . ?
C25 N2 C10 C11 -179.8(3) . . . . ?
C25 C26 C27 N6 179.0(3) . . . . ?
C25 C26 C27 C28 -1.7(4) . . . . ?
C26 N1 C9 C8 -177.3(3) . . . . ?
C26 N1 C9 C10 1.4(4) . . . . ?
C26 C25 C30 N3 -173.0(3) . . . . ?
C26 C25 C30 C29 2.0(4) . . . . ?
C26 C27 C28 N5 -176.2(3) . . . . ?
C26 C27 C28 C29 2.9(4) . . . . ?
C27 N6 C31 C32 8.5(5) . . . . ?
C27 N6 C31 C36 -171.9(3) . . . . ?
C27 N6 C42 C37 170.8(3) . . . . ?
C27 N6 C42 C41 -14.3(5) . . . . ?
C27 C28 C29 N4 177.0(3) . . . . ?
C27 C28 C29 C30 -1.6(4) . . . . ?
C28 N5 C43 C44 2.7(5) . . . . ?
C28 N5 C43 C48 -174.1(3) . . . . ?
C28 N5 C54 C49 175.8(3) . . . . ?
C28 N5 C54 C53 -7.3(5) . . . . ?
C28 C29 C30 N3 174.0(3) . . . . ?
C28 C29 C30 C25 -0.8(4) . . . . ?
C29 N4 C55 C56 -1.3(5) . . . . ?
C29 N4 C55 C60 -177.4(3) . . . . ?
C29 N4 C62 C61 179.4(3) . . . . ?
C29 N4 C62 C63 -2.7(5) . . . . ?
C30 N3 C13 C14 -13.4(5) . . . . ?
C30 N3 C13 C18 168.0(3) . . . . ?
C30 N3 C24 C19 -168.8(3) . . . . ?
C30 N3 C24 C23 9.0(5) . . . . ?
C30 C25 C26 N1 179.0(3) . . . . ?
C30 C25 C26 C27 -0.7(4) . . . . ?
C31 N6 C27 C26 -61.9(4) . . . . ?
C31 N6 C27 C28 118.8(3) . . . . ?
C31 N6 C42 C37 -2.6(3) . . . . ?
C31 N6 C42 C41 172.3(3) . . . . ?
C31 C32 C33 C34 1.5(5) . . . . ?
C31 C36 C37 C38 -178.7(3) . . . . ?
C31 C36 C37 C42 -1.6(3) . . . . ?
C32 C31 C36 C35 2.7(5) . . . . ?
C32 C31 C36 C37 179.6(3) . . . . ?
C32 C33 C34 C35 0.6(5) . . . . ?
C33 C34 C35 C36 -1.2(5) . . . . ?
C34 C35 C36 C31 -0.5(5) . . . . ?
C34 C35 C36 C37 -176.5(3) . . . . ?
C35 C36 C37 C38 -2.3(6) . . . . ?
C35 C36 C37 C42 174.8(3) . . . . ?
C36 C31 C32 C33 -3.1(5) . . . . ?
C36 C37 C38 C39 174.0(3) . . . . ?
C36 C37 C42 N6 2.6(3) . . . . ?
C36 C37 C42 C41 -172.8(3) . . . . ?
C37 C38 C39 C40 -0.5(5) . . . . ?
C38 C37 C42 N6 -179.8(3) . . . . ?
C38 C37 C42 C41 4.8(5) . . . . ?
C38 C39 C40 C41 2.0(6) . . . . ?
C39 C40 C41 C42 -0.1(5) . . . . ?
C40 C41 C42 N6 -177.6(3) . . . . ?
C40 C41 C42 C37 -3.3(5) . . . . ?
C42 N6 C27 C26 125.8(3) . . . . ?
C42 N6 C27 C28 -53.5(4) . . . . ?
C42 N6 C31 C32 -178.0(3) . . . . ?
C42 N6 C31 C36 1.6(3) . . . . ?
C42 C37 C38 C39 -2.8(5) . . . . ?
C43 N5 C28 C27 -67.3(4) . . . . ?
C43 N5 C28 C29 113.6(3) . . . . ?
C43 N5 C54 C49 -0.4(3) . . . . ?
C43 N5 C54 C53 176.5(3) . . . . ?
C43 C44 C45 C46 -0.2(5) . . . . ?
C43 C48 C49 C50 -176.4(4) . . . . ?
C43 C48 C49 C54 2.4(3) . . . . ?
C44 C43 C48 C47 -1.0(5) . . . . ?
C44 C43 C48 C49 -179.7(3) . . . . ?
C44 C45 C46 C47 -0.7(6) . . . . ?
C45 C46 C47 C48 0.8(6) . . . . ?
C46 C47 C48 C43 0.0(5) . . . . ?
C46 C47 C48 C49 178.3(4) . . . . ?
C47 C48 C49 C50 5.2(7) . . . . ?
C47 C48 C49 C54 -176.0(4) . . . . ?
C48 C43 C44 C45 1.1(5) . . . . ?
C48 C49 C50 C51 178.7(4) . . . . ?
C48 C49 C54 N5 -1.2(3) . . . . ?
C48 C49 C54 C53 -178.3(3) . . . . ?
C49 C50 C51 C52 -0.3(6) . . . . ?
C50 C49 C54 N5 177.8(3) . . . . ?
C50 C49 C54 C53 0.7(5) . . . . ?
C50 C51 C52 C53 -0.1(6) . . . . ?
C51 C52 C53 C54 0.8(5) . . . . ?
C52 C53 C54 N5 -177.6(3) . . . . ?
C52 C53 C54 C49 -1.1(5) . . . . ?
C54 N5 C28 C27 117.2(3) . . . . ?
C54 N5 C28 C29 -61.9(4) . . . . ?
C54 N5 C43 C44 178.7(3) . . . . ?
C54 N5 C43 C48 1.9(3) . . . . ?
C54 C49 C50 C51 0.1(5) . . . . ?
C55 N4 C29 C28 114.0(3) . . . . ?
C55 N4 C29 C30 -67.4(4) . . . . ?
C55 N4 C62 C61 1.7(3) . . . . ?
C55 N4 C62 C63 179.5(3) . . . . ?
C55 C56 C57 C58 -1.6(5) . . . . ?
C55 C60 C61 C62 3.2(3) . . . . ?
C55 C60 C61 C66 -176.9(4) . . . . ?
C56 C55 C60 C59 -1.2(5) . . . . ?
C56 C55 C60 C61 -178.7(3) . . . . ?
C56 C57 C58 C59 -0.1(6) . . . . ?
C57 C58 C59 C60 1.2(5) . . . . ?
C58 C59 C60 C55 -0.5(5) . . . . ?
C58 C59 C60 C61 176.1(4) . . . . ?
C59 C60 C61 C62 -173.7(4) . . . . ?
C59 C60 C61 C66 6.2(6) . . . . ?
C60 C55 C56 C57 2.2(5) . . . . ?
C60 C61 C62 N4 -3.0(3) . . . . ?
C60 C61 C62 C63 179.0(3) . . . . ?
C60 C61 C66 C65 -179.0(3) . . . . ?
C61 C62 C63 C64 0.1(5) . . . . ?
C62 N4 C29 C28 -63.4(4) . . . . ?
C62 N4 C29 C30 115.2(3) . . . . ?
C62 N4 C55 C56 176.5(3) . . . . ?
C62 N4 C55 C60 0.4(3) . . . . ?
C62 C61 C66 C65 0.9(5) . . . . ?
C62 C63 C64 C65 0.9(5) . . . . ?
C63 C64 C65 C66 -1.0(5) . . . . ?
C64 C65 C66 C61 0.1(5) . . . . ?
C66 C61 C62 N4 177.1(3) . . . . ?
C66 C61 C62 C63 -1.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.646
_oxdiff_exptl_absorpt_empirical_full_min 0.763
####################################################################### 
# 
# 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_red
_database_code_depnum_ccdc_archive 'CCDC 2224332'
loop_
_audit_author_name
_audit_author_address
'Liu liubogiao'
;Guangdong University of Technology
China
;
_audit_update_record             
;
2022-12-05 deposited with the CCDC.	2024-04-14 downloaded from the CCDC.
;
_audit_creation_date             2022-09-16
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C H2 Cl2), C68 H40 N6'
_chemical_formula_sum            'C70 H44 Cl4 N6'
_chemical_formula_weight         1110.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.1734(4)
_cell_length_b                   17.1579(4)
_cell_length_c                   21.4227(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.849(3)
_cell_angle_gamma                90
_cell_volume                     5477.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9172
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.7380
_cell_measurement_theta_min      3.2800
_shelx_estimated_absorpt_T_max   0.798
_shelx_estimated_absorpt_T_min   0.733
_exptl_absorpt_coefficient_mu    2.360
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light red'
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22116
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.361
_diffrn_reflns_theta_min         2.965
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00   7.00   1.00    1.00    --  -40.73  57.00 -60.00   56
  2  ω     14.00  81.00   1.00    1.00    --   40.73 -99.00  30.00   67
  3  ω     32.00 139.00   1.00    2.00    --  107.58 -77.00  90.00  107
  4  ω     58.00  94.00   1.00    2.00    --  107.58-125.00 -30.00   36
  5  ω     46.00  85.00   1.00    1.00    --   40.73-125.00-120.00   39
  6  ω     82.00 178.00   1.00    2.00    --  107.58  45.00-180.00   96
  7  ω     98.00 145.00   1.00    2.00    --  107.58 125.00 -90.00   47
  8  ω     85.00 162.00   1.00    2.00    --  107.58  77.00-150.00   77
  9  ω     99.00 174.00   1.00    2.00    --  107.58  45.00 120.00   75
 10  ω   -115.00 -16.00   1.00    1.00    --  -40.73 -38.00   0.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0095554000
_diffrn_orient_matrix_UB_12      -0.0795697000
_diffrn_orient_matrix_UB_13      0.0313193000
_diffrn_orient_matrix_UB_21      -0.0769523000
_diffrn_orient_matrix_UB_22      0.0327729000
_diffrn_orient_matrix_UB_23      0.0299865000
_diffrn_orient_matrix_UB_31      -0.0685250000
_diffrn_orient_matrix_UB_32      -0.0256770000
_diffrn_orient_matrix_UB_33      -0.0589057000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8527
_reflns_number_total             10796
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         10796
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0648
_refine_ls_restrained_S_all      1.016
_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)+(0.0742P)²+4.1872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1761
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C22(H22),
 C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31), C34(H34),
  C35(H35), C36(H36), C37(H37), C40(H40), C41(H41), C42(H42), C43(H43),
 C46(H46), C47(H47), C48(H48), C49(H49), C52(H52), C53(H53), C54(H54), C55(H55),
  C58(H58), C59(H59), C60(H60), C61(H61), C64(H64), C65(H65), C66(H66), C67(H67)
;
_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 0.69882(7) 0.21551(8) 0.69714(9) 0.1135(5) Uani 1 1 d . . . . .
Cl2 Cl 0.54239(15) 0.24460(8) 0.74925(8) 0.1411(8) Uani 1 1 d . . . . .
C1S C 0.5869(2) 0.18995(19) 0.69573(17) 0.0566(8) Uani 1 1 d . . . . .
H1SA H 0.551487 0.198340 0.652487 0.068 Uiso 1 1 calc R U . . .
H1SB H 0.583313 0.133981 0.706213 0.068 Uiso 1 1 calc R U . . .
Cl3 Cl 0.84838(8) 0.79569(7) 0.76854(6) 0.0890(3) Uani 1 1 d . . . . .
Cl4 Cl 0.77081(13) 0.84931(11) 0.87286(7) 0.1310(6) Uani 1 1 d . . . . .
C2S C 0.8199(3) 0.8755(2) 0.81046(18) 0.0692(10) Uani 1 1 d . . . . .
H2SA H 0.874742 0.906153 0.826666 0.083 Uiso 1 1 calc R U . . .
H2SB H 0.778168 0.909261 0.781246 0.083 Uiso 1 1 calc R U . . .
N1 N 0.61269(13) 0.55831(12) 0.61830(9) 0.0291(4) Uani 1 1 d . . . . .
N2 N 0.49372(13) 0.54881(12) 0.70416(10) 0.0317(4) Uani 1 1 d . . . . .
N3 N 0.55885(13) 0.52359(13) 0.83275(9) 0.0320(4) Uani 1 1 d . . . . .
N4 N 0.74505(13) 0.49507(12) 0.87335(9) 0.0292(4) Uani 1 1 d . . . . .
N5 N 0.85744(12) 0.48155(11) 0.78396(9) 0.0267(4) Uani 1 1 d . . . . .
N6 N 0.79185(12) 0.52622(12) 0.65524(9) 0.0275(4) Uani 1 1 d . . . . .
C1 C 0.36851(16) 0.57445(14) 0.61973(12) 0.0335(5) Uani 1 1 d . . . . .
C2 C 0.30798(17) 0.56364(17) 0.66122(13) 0.0390(6) Uani 1 1 d . . . . .
H2 H 0.329869 0.550110 0.704356 0.047 Uiso 1 1 calc R U . . .
C3 C 0.21673(18) 0.57260(18) 0.63965(15) 0.0450(6) Uani 1 1 d . . . . .
H3 H 0.175841 0.565351 0.667720 0.054 Uiso 1 1 calc R U . . .
C4 C 0.18577(18) 0.59220(18) 0.57680(15) 0.0471(7) Uani 1 1 d . . . . .
H4 H 0.123157 0.598840 0.562025 0.057 Uiso 1 1 calc R U . . .
C5 C 0.24380(18) 0.60233(17) 0.53504(15) 0.0445(6) Uani 1 1 d . . . . .
H5 H 0.220660 0.615130 0.491924 0.053 Uiso 1 1 calc R U . . .
C6 C 0.33707(16) 0.59387(14) 0.55574(12) 0.0344(5) Uani 1 1 d . . . . .
C7 C 0.40021(17) 0.60416(14) 0.51160(12) 0.0342(5) Uani 1 1 d . . . . .
C8 C 0.37183(19) 0.62433(16) 0.44765(13) 0.0404(6) Uani 1 1 d . . . . .
H8 H 0.309723 0.632637 0.431912 0.049 Uiso 1 1 calc R U . . .
C9 C 0.4316(2) 0.63248(16) 0.40684(13) 0.0438(6) Uani 1 1 d . . . . .
H9 H 0.410420 0.646195 0.363655 0.053 Uiso 1 1 calc R U . . .
C10 C 0.5232(2) 0.62057(16) 0.42898(13) 0.0422(6) Uani 1 1 d . . . . .
H10 H 0.564509 0.625977 0.400983 0.051 Uiso 1 1 calc R U . . .
C11 C 0.55311(18) 0.60099(15) 0.49147(13) 0.0372(5) Uani 1 1 d . . . . .
H11 H 0.615419 0.593018 0.506622 0.045 Uiso 1 1 calc R U . . .
C12 C 0.49280(16) 0.59261(14) 0.53327(11) 0.0309(5) Uani 1 1 d . . . . .
C13 C 0.52571(15) 0.57115(13) 0.59952(11) 0.0292(5) Uani 1 1 d . . . . .
C14 C 0.46481(15) 0.56465(14) 0.64296(11) 0.0293(5) Uani 1 1 d . . . . .
C15 C 0.64196(15) 0.54022(13) 0.67989(11) 0.0279(5) Uani 1 1 d . . . . .
C16 C 0.58285(15) 0.53646(13) 0.72360(11) 0.0279(5) Uani 1 1 d . . . . .
C17 C 0.61711(15) 0.52023(14) 0.78883(11) 0.0284(5) Uani 1 1 d . . . . .
C18 C 0.70805(15) 0.50620(13) 0.80869(10) 0.0266(4) Uani 1 1 d . . . . .
C19 C 0.76757(14) 0.50551(13) 0.76325(10) 0.0256(4) Uani 1 1 d . . . . .
C20 C 0.73550(15) 0.52417(13) 0.70062(11) 0.0267(4) Uani 1 1 d . . . . .
C21 C 0.80595(15) 0.59212(14) 0.61956(10) 0.0280(5) Uani 1 1 d . . . . .
C22 C 0.76735(16) 0.66571(14) 0.61857(12) 0.0325(5) Uani 1 1 d . . . . .
H22 H 0.727137 0.678585 0.646043 0.039 Uiso 1 1 calc R U . . .
C23 C 0.78977(17) 0.71942(15) 0.57605(12) 0.0358(5) Uani 1 1 d . . . . .
H23 H 0.763386 0.769805 0.573626 0.043 Uiso 1 1 calc R U . . .
C24 C 0.85036(19) 0.70123(16) 0.53660(13) 0.0411(6) Uani 1 1 d . . . . .
H24 H 0.863785 0.738877 0.507239 0.049 Uiso 1 1 calc R U . . .
C25 C 0.89088(18) 0.62898(16) 0.53993(12) 0.0389(6) Uani 1 1 d . . . . .
H25 H 0.933078 0.617180 0.513688 0.047 Uiso 1 1 calc R U . . .
C26 C 0.86935(15) 0.57342(14) 0.58216(11) 0.0298(5) Uani 1 1 d . . . . .
C27 C 0.89568(15) 0.49331(14) 0.59603(11) 0.0295(5) Uani 1 1 d . . . . .
C28 C 0.95552(18) 0.44332(17) 0.57445(13) 0.0401(6) Uani 1 1 d . . . . .
H28 H 0.992506 0.461824 0.546439 0.048 Uiso 1 1 calc R U . . .
C29 C 0.96075(19) 0.36644(17) 0.59411(14) 0.0448(7) Uani 1 1 d . . . . .
H29 H 1.001122 0.331903 0.579172 0.054 Uiso 1 1 calc R U . . .
C30 C 0.90712(18) 0.33916(16) 0.63577(12) 0.0394(6) Uani 1 1 d . . . . .
H30 H 0.910747 0.285870 0.648030 0.047 Uiso 1 1 calc R U . . .
C31 C 0.84885(16) 0.38800(14) 0.65958(11) 0.0317(5) Uani 1 1 d . . . . .
H31 H 0.812661 0.369335 0.688061 0.038 Uiso 1 1 calc R U . . .
C32 C 0.84529(14) 0.46577(14) 0.64011(10) 0.0277(5) Uani 1 1 d . . . . .
C33 C 0.93649(15) 0.52183(15) 0.78058(11) 0.0304(5) Uani 1 1 d . . . . .
C34 C 0.94783(18) 0.59698(16) 0.75950(12) 0.0384(6) Uani 1 1 d . . . . .
H34 H 0.897858 0.628750 0.742315 0.046 Uiso 1 1 calc R U . . .
C35 C 1.0351(2) 0.6238(2) 0.76454(14) 0.0523(8) Uani 1 1 d . . . . .
H35 H 1.045135 0.675045 0.750503 0.063 Uiso 1 1 calc R U . . .
C36 C 1.1084(2) 0.5773(2) 0.78974(16) 0.0605(9) Uani 1 1 d . . . . .
H36 H 1.167361 0.597430 0.792621 0.073 Uiso 1 1 calc R U . . .
C37 C 1.09706(18) 0.5029(2) 0.81050(14) 0.0516(8) Uani 1 1 d . . . . .
H37 H 1.147479 0.471551 0.827461 0.062 Uiso 1 1 calc R U . . .
C38 C 1.00980(16) 0.47425(17) 0.80621(12) 0.0376(6) Uani 1 1 d . . . . .
C39 C 0.97452(17) 0.40130(16) 0.82424(11) 0.0362(6) Uani 1 1 d . . . . .
C40 C 1.0124(2) 0.33094(19) 0.84902(14) 0.0507(8) Uani 1 1 d . . . . .
H40 H 1.075718 0.325269 0.859516 0.061 Uiso 1 1 calc R U . . .
C41 C 0.9573(2) 0.27004(18) 0.85808(14) 0.0553(8) Uani 1 1 d . . . . .
H41 H 0.983073 0.222527 0.875574 0.066 Uiso 1 1 calc R U . . .
C42 C 0.8649(2) 0.27693(17) 0.84206(13) 0.0477(7) Uani 1 1 d . . . . .
H42 H 0.828288 0.233826 0.848421 0.057 Uiso 1 1 calc R U . . .
C43 C 0.82473(18) 0.34548(15) 0.81694(12) 0.0351(5) Uani 1 1 d . . . . .
H43 H 0.761370 0.349771 0.805015 0.042 Uiso 1 1 calc R U . . .
C44 C 0.88043(16) 0.40743(14) 0.80987(10) 0.0293(5) Uani 1 1 d . . . . .
C45 C 0.48429(16) 0.47571(16) 0.83302(13) 0.0364(6) Uani 1 1 d . . . . .
C46 C 0.45285(18) 0.41464(18) 0.79254(15) 0.0450(6) Uani 1 1 d . . . . .
H46 H 0.481309 0.400630 0.758273 0.054 Uiso 1 1 calc R U . . .
C47 C 0.3780(2) 0.3749(2) 0.80424(18) 0.0580(9) Uani 1 1 d . . . . .
H47 H 0.355309 0.332112 0.777887 0.070 Uiso 1 1 calc R U . . .
C48 C 0.3354(2) 0.3964(2) 0.85395(19) 0.0632(10) Uani 1 1 d . . . . .
H48 H 0.283468 0.368797 0.860176 0.076 Uiso 1 1 calc R U . . .
C49 C 0.3668(2) 0.4566(2) 0.89385(17) 0.0604(10) Uani 1 1 d . . . . .
H49 H 0.337175 0.470574 0.927514 0.072 Uiso 1 1 calc R U . . .
C50 C 0.44365(18) 0.49742(18) 0.88445(14) 0.0441(7) Uani 1 1 d . . . . .
C51 C 0.49500(19) 0.56119(19) 0.91636(13) 0.0446(7) Uani 1 1 d . . . . .
C52 C 0.4859(3) 0.6089(2) 0.96748(14) 0.0607(10) Uani 1 1 d . . . . .
H52 H 0.440164 0.598978 0.991222 0.073 Uiso 1 1 calc R U . . .
C53 C 0.5434(3) 0.6702(2) 0.98309(16) 0.0675(11) Uani 1 1 d . . . . .
H53 H 0.536635 0.703065 1.017532 0.081 Uiso 1 1 calc R U . . .
C54 C 0.6119(2) 0.6854(2) 0.94956(15) 0.0563(8) Uani 1 1 d . . . . .
H54 H 0.650761 0.728421 0.961602 0.068 Uiso 1 1 calc R U . . .
C55 C 0.62431(19) 0.63885(17) 0.89891(13) 0.0427(6) Uani 1 1 d . . . . .
H55 H 0.670818 0.649085 0.875904 0.051 Uiso 1 1 calc R U . . .
C56 C 0.56574(17) 0.57671(16) 0.88340(12) 0.0364(6) Uani 1 1 d . . . . .
C57 C 0.72745(16) 0.43410(15) 0.91327(11) 0.0326(5) Uani 1 1 d . . . . .
C58 C 0.66767(17) 0.37227(16) 0.89980(13) 0.0380(6) Uani 1 1 d . . . . .
H58 H 0.627085 0.368820 0.860306 0.046 Uiso 1 1 calc R U . . .
C59 C 0.6697(2) 0.31555(18) 0.94665(15) 0.0486(7) Uani 1 1 d . . . . .
H59 H 0.630579 0.271992 0.938655 0.058 Uiso 1 1 calc R U . . .
C60 C 0.7279(2) 0.3215(2) 1.00473(16) 0.0570(8) Uani 1 1 d . . . . .
H60 H 0.727687 0.282145 1.035853 0.068 Uiso 1 1 calc R U . . .
C61 C 0.7863(2) 0.38375(19) 1.01815(14) 0.0511(7) Uani 1 1 d . . . . .
H61 H 0.825601 0.387546 1.058156 0.061 Uiso 1 1 calc R U . . .
C62 C 0.78623(18) 0.44084(16) 0.97184(12) 0.0385(6) Uani 1 1 d . . . . .
C63 C 0.84107(17) 0.50940(16) 0.96850(12) 0.0367(6) Uani 1 1 d . . . . .
C64 C 0.9099(2) 0.54608(19) 1.01114(13) 0.0465(7) Uani 1 1 d . . . . .
H64 H 0.928246 0.526237 1.052961 0.056 Uiso 1 1 calc R U . . .
C65 C 0.9504(2) 0.61090(19) 0.99196(15) 0.0503(7) Uani 1 1 d . . . . .
H65 H 0.998396 0.634972 1.020294 0.060 Uiso 1 1 calc R U . . .
C66 C 0.92204(19) 0.64192(17) 0.93126(15) 0.0451(7) Uani 1 1 d . . . . .
H66 H 0.950376 0.687391 0.919176 0.054 Uiso 1 1 calc R U . . .
C67 C 0.85340(17) 0.60768(15) 0.88839(13) 0.0368(5) Uani 1 1 d . . . . .
H67 H 0.833540 0.629249 0.847308 0.044 Uiso 1 1 calc R U . . .
C68 C 0.81464(16) 0.54083(15) 0.90746(11) 0.0317(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C1S 1.749(4) . ?
Cl2 C1S 1.715(4) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
Cl3 C2S 1.736(4) . ?
Cl4 C2S 1.709(4) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
N1 C13 1.324(3) . ?
N1 C15 1.347(3) . ?
N2 C14 1.330(3) . ?
N2 C16 1.355(3) . ?
N3 C17 1.408(3) . ?
N3 C45 1.399(3) . ?
N3 C56 1.406(3) . ?
N4 C18 1.406(3) . ?
N4 C57 1.408(3) . ?
N4 C68 1.405(3) . ?
N5 C19 1.413(3) . ?
N5 C33 1.398(3) . ?
N5 C44 1.405(3) . ?
N6 C20 1.411(3) . ?
N6 C21 1.404(3) . ?
N6 C32 1.392(3) . ?
C1 C2 1.406(4) . ?
C1 C6 1.404(4) . ?
C1 C14 1.462(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.409(4) . ?
C6 C7 1.478(4) . ?
C7 C8 1.400(4) . ?
C7 C12 1.408(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.397(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.372(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.403(4) . ?
C12 C13 1.460(3) . ?
C13 C14 1.434(3) . ?
C15 C16 1.415(3) . ?
C15 C20 1.432(3) . ?
C16 C17 1.424(3) . ?
C17 C18 1.386(3) . ?
C18 C19 1.447(3) . ?
C19 C20 1.376(3) . ?
C21 C22 1.390(3) . ?
C21 C26 1.400(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.396(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.395(3) . ?
C26 C27 1.447(3) . ?
C27 C28 1.390(3) . ?
C27 C32 1.404(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.397(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.396(3) . ?
C33 C34 1.388(4) . ?
C33 C38 1.406(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.392(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.373(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.399(4) . ?
C38 C39 1.442(4) . ?
C39 C40 1.398(4) . ?
C39 C44 1.407(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.374(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.384(4) . ?
C45 C46 1.386(4) . ?
C45 C50 1.410(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.388(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.396(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.367(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.407(4) . ?
C50 C51 1.439(5) . ?
C51 C52 1.395(4) . ?
C51 C56 1.417(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.366(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.394(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.388(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.388(4) . ?
C57 C58 1.390(4) . ?
C57 C62 1.401(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.394(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.387(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.382(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.394(4) . ?
C62 C63 1.450(4) . ?
C63 C64 1.400(4) . ?
C63 C68 1.402(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.371(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.396(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.383(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.385(4) . ?

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 H1SA 109.5 . . ?
Cl1 C1S H1SB 109.5 . . ?
Cl2 C1S Cl1 110.8(2) . . ?
Cl2 C1S H1SA 109.5 . . ?
Cl2 C1S H1SB 109.5 . . ?
H1SA C1S H1SB 108.1 . . ?
Cl3 C2S H2SA 109.1 . . ?
Cl3 C2S H2SB 109.1 . . ?
Cl4 C2S Cl3 112.6(2) . . ?
Cl4 C2S H2SA 109.1 . . ?
Cl4 C2S H2SB 109.1 . . ?
H2SA C2S H2SB 107.8 . . ?
C13 N1 C15 117.5(2) . . ?
C14 N2 C16 117.4(2) . . ?
C45 N3 C17 126.0(2) . . ?
C45 N3 C56 108.7(2) . . ?
C56 N3 C17 125.3(2) . . ?
C18 N4 C57 127.8(2) . . ?
C68 N4 C18 123.9(2) . . ?
C68 N4 C57 108.0(2) . . ?
C33 N5 C19 128.8(2) . . ?
C33 N5 C44 108.44(19) . . ?
C44 N5 C19 122.71(19) . . ?
C21 N6 C20 124.73(19) . . ?
C32 N6 C20 126.7(2) . . ?
C32 N6 C21 108.56(18) . . ?
C2 C1 C14 120.0(2) . . ?
C6 C1 C2 120.4(2) . . ?
C6 C1 C14 119.6(2) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(2) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 117.9(2) . . ?
C1 C6 C7 120.7(2) . . ?
C5 C6 C7 121.3(2) . . ?
C8 C7 C6 122.6(2) . . ?
C8 C7 C12 117.5(2) . . ?
C12 C7 C6 119.9(2) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.8(3) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 C13 119.6(2) . . ?
C11 C12 C7 120.3(2) . . ?
C11 C12 C13 120.1(2) . . ?
N1 C13 C12 118.5(2) . . ?
N1 C13 C14 121.1(2) . . ?
C14 C13 C12 120.4(2) . . ?
N2 C14 C1 118.8(2) . . ?
N2 C14 C13 121.5(2) . . ?
C13 C14 C1 119.7(2) . . ?
N1 C15 C16 121.7(2) . . ?
N1 C15 C20 118.2(2) . . ?
C16 C15 C20 120.1(2) . . ?
N2 C16 C15 120.7(2) . . ?
N2 C16 C17 119.4(2) . . ?
C15 C16 C17 119.9(2) . . ?
N3 C17 C16 119.3(2) . . ?
C18 C17 N3 121.0(2) . . ?
C18 C17 C16 119.6(2) . . ?
N4 C18 C19 118.52(19) . . ?
C17 C18 N4 121.0(2) . . ?
C17 C18 C19 120.4(2) . . ?
N5 C19 C18 118.60(19) . . ?
C20 C19 N5 121.13(19) . . ?
C20 C19 C18 120.2(2) . . ?
N6 C20 C15 118.4(2) . . ?
C19 C20 N6 121.9(2) . . ?
C19 C20 C15 119.68(19) . . ?
C22 C21 N6 129.3(2) . . ?
C22 C21 C26 122.2(2) . . ?
C26 C21 N6 108.6(2) . . ?
C21 C22 H22 121.3 . . ?
C23 C22 C21 117.4(2) . . ?
C23 C22 H22 121.3 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.4(2) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.5(2) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.4(2) . . ?
C26 C25 H25 120.3 . . ?
C21 C26 C27 107.0(2) . . ?
C25 C26 C21 119.0(2) . . ?
C25 C26 C27 133.9(2) . . ?
C28 C27 C26 133.7(2) . . ?
C28 C27 C32 119.2(2) . . ?
C32 C27 C26 107.1(2) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.4(2) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.5(2) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.5(3) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 121.3 . . ?
C30 C31 C32 117.4(2) . . ?
C32 C31 H31 121.3 . . ?
N6 C32 C27 108.7(2) . . ?
N6 C32 C31 129.4(2) . . ?
C31 C32 C27 121.8(2) . . ?
N5 C33 C38 108.4(2) . . ?
C34 C33 N5 129.5(2) . . ?
C34 C33 C38 122.0(2) . . ?
C33 C34 H34 121.4 . . ?
C33 C34 C35 117.3(3) . . ?
C35 C34 H34 121.4 . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.4(3) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.3(3) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 H37 120.6 . . ?
C36 C37 C38 118.7(3) . . ?
C38 C37 H37 120.6 . . ?
C33 C38 C39 107.6(2) . . ?
C37 C38 C33 119.4(3) . . ?
C37 C38 C39 133.0(3) . . ?
C40 C39 C38 134.8(3) . . ?
C40 C39 C44 118.4(3) . . ?
C44 C39 C38 106.8(2) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.5(3) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 119.5 . . ?
C40 C41 C42 120.9(3) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 H42 119.4 . . ?
C41 C42 C43 121.3(3) . . ?
C43 C42 H42 119.4 . . ?
C42 C43 H43 121.3 . . ?
C44 C43 C42 117.5(3) . . ?
C44 C43 H43 121.3 . . ?
N5 C44 C39 108.7(2) . . ?
C43 C44 N5 128.8(2) . . ?
C43 C44 C39 122.3(2) . . ?
N3 C45 C50 108.7(2) . . ?
C46 C45 N3 128.7(2) . . ?
C46 C45 C50 122.6(3) . . ?
C45 C46 H46 121.4 . . ?
C45 C46 C47 117.1(3) . . ?
C47 C46 H46 121.4 . . ?
C46 C47 H47 119.3 . . ?
C46 C47 C48 121.3(4) . . ?
C48 C47 H47 119.3 . . ?
C47 C48 H48 119.3 . . ?
C49 C48 C47 121.3(3) . . ?
C49 C48 H48 119.3 . . ?
C48 C49 H49 120.4 . . ?
C48 C49 C50 119.2(3) . . ?
C50 C49 H49 120.4 . . ?
C45 C50 C51 107.1(2) . . ?
C49 C50 C45 118.4(3) . . ?
C49 C50 C51 134.4(3) . . ?
C52 C51 C50 134.0(3) . . ?
C52 C51 C56 118.5(3) . . ?
C56 C51 C50 107.4(2) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 C51 119.4(3) . . ?
C53 C52 H52 120.3 . . ?
C52 C53 H53 119.3 . . ?
C52 C53 C54 121.4(3) . . ?
C54 C53 H53 119.3 . . ?
C53 C54 H54 119.4 . . ?
C55 C54 C53 121.3(3) . . ?
C55 C54 H54 119.4 . . ?
C54 C55 H55 121.5 . . ?
C56 C55 C54 117.0(3) . . ?
C56 C55 H55 121.5 . . ?
N3 C56 C51 108.0(2) . . ?
C55 C56 N3 129.4(2) . . ?
C55 C56 C51 122.4(3) . . ?
C58 C57 N4 129.2(2) . . ?
C58 C57 C62 122.0(2) . . ?
C62 C57 N4 108.7(2) . . ?
C57 C58 H58 121.4 . . ?
C57 C58 C59 117.3(3) . . ?
C59 C58 H58 121.4 . . ?
C58 C59 H59 119.4 . . ?
C60 C59 C58 121.2(3) . . ?
C60 C59 H59 119.4 . . ?
C59 C60 H60 119.4 . . ?
C61 C60 C59 121.2(3) . . ?
C61 C60 H60 119.4 . . ?
C60 C61 H61 120.6 . . ?
C60 C61 C62 118.7(3) . . ?
C62 C61 H61 120.6 . . ?
C57 C62 C63 107.3(2) . . ?
C61 C62 C57 119.6(3) . . ?
C61 C62 C63 133.0(3) . . ?
C64 C63 C62 134.1(3) . . ?
C64 C63 C68 118.9(3) . . ?
C68 C63 C62 107.0(2) . . ?
C63 C64 H64 120.3 . . ?
C65 C64 C63 119.4(3) . . ?
C65 C64 H64 120.3 . . ?
C64 C65 H65 119.6 . . ?
C64 C65 C66 120.7(3) . . ?
C66 C65 H65 119.6 . . ?
C65 C66 H66 119.4 . . ?
C67 C66 C65 121.2(3) . . ?
C67 C66 H66 119.4 . . ?
C66 C67 H67 121.2 . . ?
C66 C67 C68 117.7(3) . . ?
C68 C67 H67 121.2 . . ?
C63 C68 N4 109.0(2) . . ?
C67 C68 N4 128.9(2) . . ?
C67 C68 C63 122.1(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C13 C14 N2 2.9(4) . . . . ?
N1 C13 C14 C1 -176.2(2) . . . . ?
N1 C15 C16 N2 2.0(4) . . . . ?
N1 C15 C16 C17 -177.5(2) . . . . ?
N1 C15 C20 N6 -1.5(3) . . . . ?
N1 C15 C20 C19 180.0(2) . . . . ?
N2 C16 C17 N3 -5.1(3) . . . . ?
N2 C16 C17 C18 178.9(2) . . . . ?
N3 C17 C18 N4 -0.2(4) . . . . ?
N3 C17 C18 C19 -177.9(2) . . . . ?
N3 C45 C46 C47 178.4(3) . . . . ?
N3 C45 C50 C49 -180.0(2) . . . . ?
N3 C45 C50 C51 0.4(3) . . . . ?
N4 C18 C19 N5 9.9(3) . . . . ?
N4 C18 C19 C20 -173.3(2) . . . . ?
N4 C57 C58 C59 174.0(2) . . . . ?
N4 C57 C62 C61 -175.5(2) . . . . ?
N4 C57 C62 C63 1.1(3) . . . . ?
N5 C19 C20 N6 -5.0(3) . . . . ?
N5 C19 C20 C15 173.4(2) . . . . ?
N5 C33 C34 C35 176.7(2) . . . . ?
N5 C33 C38 C37 -177.5(2) . . . . ?
N5 C33 C38 C39 1.7(3) . . . . ?
N6 C21 C22 C23 -176.6(2) . . . . ?
N6 C21 C26 C25 176.7(2) . . . . ?
N6 C21 C26 C27 -0.6(3) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C1 C6 C7 C8 -179.3(2) . . . . ?
C1 C6 C7 C12 1.5(4) . . . . ?
C2 C1 C6 C5 0.3(4) . . . . ?
C2 C1 C6 C7 -179.1(2) . . . . ?
C2 C1 C14 N2 -2.9(4) . . . . ?
C2 C1 C14 C13 176.3(2) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C3 C4 C5 C6 -0.8(5) . . . . ?
C4 C5 C6 C1 0.4(4) . . . . ?
C4 C5 C6 C7 179.7(3) . . . . ?
C5 C6 C7 C8 1.4(4) . . . . ?
C5 C6 C7 C12 -177.8(2) . . . . ?
C6 C1 C2 C3 -0.5(4) . . . . ?
C6 C1 C14 N2 177.8(2) . . . . ?
C6 C1 C14 C13 -3.1(4) . . . . ?
C6 C7 C8 C9 -178.9(2) . . . . ?
C6 C7 C12 C11 179.0(2) . . . . ?
C6 C7 C12 C13 -0.5(3) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C7 C12 C13 N1 178.0(2) . . . . ?
C7 C12 C13 C14 -2.3(3) . . . . ?
C8 C7 C12 C11 -0.3(4) . . . . ?
C8 C7 C12 C13 -179.7(2) . . . . ?
C8 C9 C10 C11 -0.2(4) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
C10 C11 C12 C7 0.0(4) . . . . ?
C10 C11 C12 C13 179.5(2) . . . . ?
C11 C12 C13 N1 -1.5(3) . . . . ?
C11 C12 C13 C14 178.2(2) . . . . ?
C12 C7 C8 C9 0.2(4) . . . . ?
C12 C13 C14 N2 -176.8(2) . . . . ?
C12 C13 C14 C1 4.1(3) . . . . ?
C13 N1 C15 C16 -1.2(3) . . . . ?
C13 N1 C15 C20 178.4(2) . . . . ?
C14 N2 C16 C15 -0.2(3) . . . . ?
C14 N2 C16 C17 179.3(2) . . . . ?
C14 C1 C2 C3 -179.8(2) . . . . ?
C14 C1 C6 C5 179.6(2) . . . . ?
C14 C1 C6 C7 0.3(4) . . . . ?
C15 N1 C13 C12 178.6(2) . . . . ?
C15 N1 C13 C14 -1.1(3) . . . . ?
C15 C16 C17 N3 174.3(2) . . . . ?
C15 C16 C17 C18 -1.7(3) . . . . ?
C16 N2 C14 C1 177.0(2) . . . . ?
C16 N2 C14 C13 -2.1(3) . . . . ?
C16 C15 C20 N6 178.1(2) . . . . ?
C16 C15 C20 C19 -0.3(3) . . . . ?
C16 C17 C18 N4 175.8(2) . . . . ?
C16 C17 C18 C19 -2.0(3) . . . . ?
C17 N3 C45 C46 1.8(4) . . . . ?
C17 N3 C45 C50 180.0(2) . . . . ?
C17 N3 C56 C51 -180.0(2) . . . . ?
C17 N3 C56 C55 4.9(4) . . . . ?
C17 C18 C19 N5 -172.3(2) . . . . ?
C17 C18 C19 C20 4.6(3) . . . . ?
C18 N4 C57 C58 -2.7(4) . . . . ?
C18 N4 C57 C62 173.3(2) . . . . ?
C18 N4 C68 C63 -174.3(2) . . . . ?
C18 N4 C68 C67 7.1(4) . . . . ?
C18 C19 C20 N6 178.3(2) . . . . ?
C18 C19 C20 C15 -3.3(3) . . . . ?
C19 N5 C33 C34 4.0(4) . . . . ?
C19 N5 C33 C38 -179.0(2) . . . . ?
C19 N5 C44 C39 178.7(2) . . . . ?
C19 N5 C44 C43 3.6(4) . . . . ?
C20 N6 C21 C22 -2.8(4) . . . . ?
C20 N6 C21 C26 176.9(2) . . . . ?
C20 N6 C32 C27 -175.8(2) . . . . ?
C20 N6 C32 C31 8.2(4) . . . . ?
C20 C15 C16 N2 -177.7(2) . . . . ?
C20 C15 C16 C17 2.9(3) . . . . ?
C21 N6 C20 C15 61.0(3) . . . . ?
C21 N6 C20 C19 -120.6(3) . . . . ?
C21 N6 C32 C27 1.6(3) . . . . ?
C21 N6 C32 C31 -174.4(2) . . . . ?
C21 C22 C23 C24 -1.4(4) . . . . ?
C21 C26 C27 C28 -179.6(3) . . . . ?
C21 C26 C27 C32 1.6(3) . . . . ?
C22 C21 C26 C25 -3.6(4) . . . . ?
C22 C21 C26 C27 179.0(2) . . . . ?
C22 C23 C24 C25 -1.2(4) . . . . ?
C23 C24 C25 C26 1.4(4) . . . . ?
C24 C25 C26 C21 0.9(4) . . . . ?
C24 C25 C26 C27 177.4(3) . . . . ?
C25 C26 C27 C28 3.7(5) . . . . ?
C25 C26 C27 C32 -175.2(3) . . . . ?
C26 C21 C22 C23 3.8(4) . . . . ?
C26 C27 C28 C29 -175.3(3) . . . . ?
C26 C27 C32 N6 -2.0(3) . . . . ?
C26 C27 C32 C31 174.4(2) . . . . ?
C27 C28 C29 C30 -0.6(4) . . . . ?
C28 C27 C32 N6 179.0(2) . . . . ?
C28 C27 C32 C31 -4.6(4) . . . . ?
C28 C29 C30 C31 -1.3(4) . . . . ?
C29 C30 C31 C32 0.3(4) . . . . ?
C30 C31 C32 N6 178.3(2) . . . . ?
C30 C31 C32 C27 2.7(4) . . . . ?
C32 N6 C20 C15 -122.0(2) . . . . ?
C32 N6 C20 C19 56.4(3) . . . . ?
C32 N6 C21 C22 179.8(2) . . . . ?
C32 N6 C21 C26 -0.6(3) . . . . ?
C32 C27 C28 C29 3.5(4) . . . . ?
C33 N5 C19 C18 -123.8(2) . . . . ?
C33 N5 C19 C20 59.4(3) . . . . ?
C33 N5 C44 C39 1.2(2) . . . . ?
C33 N5 C44 C43 -173.8(2) . . . . ?
C33 C34 C35 C36 0.0(4) . . . . ?
C33 C38 C39 C40 176.6(3) . . . . ?
C33 C38 C39 C44 -0.9(3) . . . . ?
C34 C33 C38 C37 -0.3(4) . . . . ?
C34 C33 C38 C39 178.9(2) . . . . ?
C34 C35 C36 C37 0.1(5) . . . . ?
C35 C36 C37 C38 -0.3(5) . . . . ?
C36 C37 C38 C33 0.4(4) . . . . ?
C36 C37 C38 C39 -178.6(3) . . . . ?
C37 C38 C39 C40 -4.3(5) . . . . ?
C37 C38 C39 C44 178.1(3) . . . . ?
C38 C33 C34 C35 0.1(4) . . . . ?
C38 C39 C40 C41 -176.7(3) . . . . ?
C38 C39 C44 N5 -0.2(3) . . . . ?
C38 C39 C44 C43 175.3(2) . . . . ?
C39 C40 C41 C42 1.0(5) . . . . ?
C40 C39 C44 N5 -178.2(2) . . . . ?
C40 C39 C44 C43 -2.7(4) . . . . ?
C40 C41 C42 C43 -0.6(5) . . . . ?
C41 C42 C43 C44 -1.5(4) . . . . ?
C42 C43 C44 N5 177.6(2) . . . . ?
C42 C43 C44 C39 3.2(4) . . . . ?
C44 N5 C19 C18 59.3(3) . . . . ?
C44 N5 C19 C20 -117.5(2) . . . . ?
C44 N5 C33 C34 -178.8(2) . . . . ?
C44 N5 C33 C38 -1.8(3) . . . . ?
C44 C39 C40 C41 0.6(4) . . . . ?
C45 N3 C17 C16 63.5(3) . . . . ?
C45 N3 C17 C18 -120.6(3) . . . . ?
C45 N3 C56 C51 0.7(3) . . . . ?
C45 N3 C56 C55 -174.4(3) . . . . ?
C45 C46 C47 C48 1.1(5) . . . . ?
C45 C50 C51 C52 176.4(3) . . . . ?
C45 C50 C51 C56 0.0(3) . . . . ?
C46 C45 C50 C49 -1.7(4) . . . . ?
C46 C45 C50 C51 178.7(2) . . . . ?
C46 C47 C48 C49 -1.4(5) . . . . ?
C47 C48 C49 C50 0.1(5) . . . . ?
C48 C49 C50 C45 1.4(4) . . . . ?
C48 C49 C50 C51 -179.1(3) . . . . ?
C49 C50 C51 C52 -3.1(6) . . . . ?
C49 C50 C51 C56 -179.5(3) . . . . ?
C50 C45 C46 C47 0.4(4) . . . . ?
C50 C51 C52 C53 -174.3(3) . . . . ?
C50 C51 C56 N3 -0.5(3) . . . . ?
C50 C51 C56 C55 175.1(2) . . . . ?
C51 C52 C53 C54 -0.9(5) . . . . ?
C52 C51 C56 N3 -177.5(2) . . . . ?
C52 C51 C56 C55 -2.0(4) . . . . ?
C52 C53 C54 C55 0.0(5) . . . . ?
C53 C54 C55 C56 -0.1(4) . . . . ?
C54 C55 C56 N3 175.6(3) . . . . ?
C54 C55 C56 C51 1.1(4) . . . . ?
C56 N3 C17 C16 -115.7(3) . . . . ?
C56 N3 C17 C18 60.2(3) . . . . ?
C56 N3 C45 C46 -178.9(3) . . . . ?
C56 N3 C45 C50 -0.7(3) . . . . ?
C56 C51 C52 C53 1.8(5) . . . . ?
C57 N4 C18 C17 64.4(3) . . . . ?
C57 N4 C18 C19 -117.8(2) . . . . ?
C57 N4 C68 C63 -0.1(2) . . . . ?
C57 N4 C68 C67 -178.6(2) . . . . ?
C57 C58 C59 C60 1.2(4) . . . . ?
C57 C62 C63 C64 179.5(3) . . . . ?
C57 C62 C63 C68 -1.2(3) . . . . ?
C58 C57 C62 C61 0.8(4) . . . . ?
C58 C57 C62 C63 177.4(2) . . . . ?
C58 C59 C60 C61 -0.3(5) . . . . ?
C59 C60 C61 C62 -0.4(5) . . . . ?
C60 C61 C62 C57 0.2(4) . . . . ?
C60 C61 C62 C63 -175.4(3) . . . . ?
C61 C62 C63 C64 -4.5(5) . . . . ?
C61 C62 C63 C68 174.8(3) . . . . ?
C62 C57 C58 C59 -1.5(4) . . . . ?
C62 C63 C64 C65 178.4(3) . . . . ?
C62 C63 C68 N4 0.8(3) . . . . ?
C62 C63 C68 C67 179.4(2) . . . . ?
C63 C64 C65 C66 2.0(4) . . . . ?
C64 C63 C68 N4 -179.8(2) . . . . ?
C64 C63 C68 C67 -1.1(4) . . . . ?
C64 C65 C66 C67 -1.1(4) . . . . ?
C65 C66 C67 C68 -0.9(4) . . . . ?
C66 C67 C68 N4 -179.6(2) . . . . ?
C66 C67 C68 C63 2.0(4) . . . . ?
C68 N4 C18 C17 -122.5(2) . . . . ?
C68 N4 C18 C19 55.3(3) . . . . ?
C68 N4 C57 C58 -176.6(2) . . . . ?
C68 N4 C57 C62 -0.7(3) . . . . ?
C68 C63 C64 C65 -0.9(4) . . . . ?

_olex2_date_sample_data_collection 2022-09-15
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.391
_oxdiff_exptl_absorpt_empirical_full_min 0.622
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: ????'
