# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_127
_database_code_depnum_ccdc_archive 'CCDC 1997555'
loop_
_audit_author_name
_audit_author_address
'Sarvendra Kumar'
;Soochow university
China
;
_audit_update_record             
;
2020-04-17 deposited with the CCDC.	2026-05-12 downloaded from the CCDC.
;
_audit_creation_date             2020-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C65 H40 N4'
_chemical_formula_sum            'C65 H40 N4'
_chemical_formula_weight         877.01
_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      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                   13.1486(14)
_cell_length_b                   13.4543(13)
_cell_length_c                   14.6650(12)
_cell_angle_alpha                109.007(3)
_cell_angle_beta                 101.027(3)
_cell_angle_gamma                103.177(4)
_cell_volume                     2286.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5235
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.224
_cell_measurement_theta_min      3.050
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1472 before and 0.0876 after correction. The Ratio of minimum to maximum transmission is 0.6603. 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    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_unetI/netI     0.1080
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25548
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.287
_diffrn_reflns_theta_min         1.909
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'D8 VENTURE'
_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                5472
_reflns_number_total             9153
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 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 (Sheldrick, 2015)'
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         9153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0662
_refine_ls_restrained_S_all      0.997
_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)+(0.0769P)²+0.6829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1942
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C30(H30), C33(H33), C18(H18), C21(H21), C63(H63), C10(H10), C31(H31), C3(H3),
 C40(H40), C39(H39), C4(H4), C17(H17), C11(H11), C38(H38), C5(H5), C14(H14),
 C7(H7), C13(H13), C32(H32), C23(H23), C20(H20), C6(H6), C25(H25), C42(H42),
 C65(H65), C59(H59), C12(H12), C44(H44), C64(H64), C49(H49), C53(H53), C24(H24),
  C43(H43), C52(H52), C50(H50), C51(H51), C55(H55), C58(H58), C57(H57), C56(H56)
;
_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
N4 N 0.71577(17) 0.34631(17) 0.13555(16) 0.0322(5) Uani 1 1 d . . . . .
N3 N 0.50299(17) 0.16857(17) 0.56404(16) 0.0330(5) Uani 1 1 d . . . . .
N2 N 0.68078(17) 0.24102(18) 0.55122(16) 0.0334(5) Uani 1 1 d . . . . .
N1 N 0.53970(18) 0.10461(18) 0.40636(16) 0.0351(5) Uani 1 1 d . . . . .
C27 C 0.9568(2) 0.1883(2) 0.13987(19) 0.0299(6) Uani 1 1 d . . . . .
C29 C 0.9559(2) 0.2899(2) 0.03363(18) 0.0294(6) Uani 1 1 d . . . . .
C34 C 1.0356(2) 0.2370(2) 0.02365(19) 0.0319(6) Uani 1 1 d . . . . .
C15 C 0.6430(2) 0.1729(2) 0.45314(19) 0.0322(6) Uani 1 1 d . . . . .
C1 C 0.6071(2) 0.2356(2) 0.60311(19) 0.0296(6) Uani 1 1 d . . . . .
C35 C 0.7750(2) 0.1950(2) 0.04344(18) 0.0299(6) Uani 1 1 d . . . . .
C28 C 0.8946(2) 0.2604(2) 0.10566(18) 0.0293(6) Uani 1 1 d . . . . .
C9 C 0.3582(2) 0.0296(2) 0.41833(19) 0.0324(6) Uani 1 1 d . . . . .
C36 C 0.6947(2) 0.2424(2) 0.06245(18) 0.0305(6) Uani 1 1 d . . . . .
C61 C 0.8159(2) 0.4040(2) 0.20974(18) 0.0288(6) Uani 1 1 d . . . . .
C30 C 0.9356(2) 0.3529(2) -0.0220(2) 0.0343(6) Uani 1 1 d . . . . .
H30 H 0.881345 0.388660 -0.015022 0.041 Uiso 1 1 calc R . . . .
C62 C 0.9048(2) 0.3641(2) 0.19860(19) 0.0300(6) Uani 1 1 d . . . . .
C2 C 0.6424(2) 0.3105(2) 0.71136(19) 0.0319(6) Uani 1 1 d . . . . .
C46 C 0.6179(2) 0.3589(2) 0.14959(19) 0.0331(6) Uani 1 1 d . . . . .
C33 C 1.0957(2) 0.2458(2) -0.0432(2) 0.0396(7) Uani 1 1 d . . . . .
H33 H 1.149118 0.209133 -0.051202 0.047 Uiso 1 1 calc R . . . .
C22 C 0.9467(2) 0.1439(2) 0.2136(2) 0.0340(6) Uani 1 1 d . . . . .
C16 C 0.7205(2) 0.1716(2) 0.39166(19) 0.0325(6) Uani 1 1 d . . . . .
C8 C 0.4735(2) 0.1051(2) 0.46561(19) 0.0300(6) Uani 1 1 d . . . . .
C19 C 0.8661(2) 0.1570(2) 0.2725(2) 0.0331(6) Uani 1 1 d . . . . .
C18 C 0.7536(2) 0.1170(2) 0.2285(2) 0.0371(7) Uani 1 1 d . . . . .
H18 H 0.725505 0.084749 0.157195 0.045 Uiso 1 1 calc R . . . .
C26 C 1.0382(2) 0.1764(2) 0.0914(2) 0.0343(6) Uani 1 1 d . . . . .
C48 C 0.7374(2) 0.6414(2) 0.2747(2) 0.0372(7) Uani 1 1 d . . . . .
C37 C 0.5810(2) 0.1905(2) 0.02109(19) 0.0345(6) Uani 1 1 d . . . . .
C21 C 0.8334(2) 0.2144(2) 0.4370(2) 0.0376(7) Uani 1 1 d . . . . .
H21 H 0.861346 0.249311 0.508232 0.045 Uiso 1 1 calc R . . . .
C60 C 0.8192(2) 0.4941(2) 0.29450(19) 0.0329(6) Uani 1 1 d . . . . .
C63 C 1.0021(2) 0.4193(2) 0.2757(2) 0.0390(7) Uani 1 1 d . . . . .
H63 H 1.064721 0.396701 0.269767 0.047 Uiso 1 1 calc R . . . .
C10 C 0.3248(2) -0.0449(2) 0.3182(2) 0.0367(6) Uani 1 1 d . . . . .
H10 H 0.375193 -0.047018 0.279609 0.044 Uiso 1 1 calc R . . . .
C41 C 0.5305(2) 0.2659(2) 0.0786(2) 0.0372(7) Uani 1 1 d . . . . .
C45 C 0.6113(2) 0.4466(2) 0.2272(2) 0.0345(6) Uani 1 1 d . . . . .
C31 C 0.9965(2) 0.3625(2) -0.08797(19) 0.0368(7) Uani 1 1 d . . . . .
H31 H 0.983734 0.405368 -0.126587 0.044 Uiso 1 1 calc R . . . .
C3 C 0.7404(2) 0.3971(2) 0.7526(2) 0.0347(6) Uani 1 1 d . . . . .
H3 H 0.786888 0.406732 0.711782 0.042 Uiso 1 1 calc R . . . .
C47 C 0.7183(2) 0.5363(2) 0.3008(2) 0.0339(6) Uani 1 1 d . . . . .
C40 C 0.7371(2) 0.0887(2) -0.03256(19) 0.0361(6) Uani 1 1 d . . . . .
H40 H 0.787863 0.051694 -0.051542 0.043 Uiso 1 1 calc R . . . .
C39 C 0.6252(2) 0.0361(2) -0.0810(2) 0.0417(7) Uani 1 1 d . . . . .
H39 H 0.602274 -0.035092 -0.133688 0.050 Uiso 1 1 calc R . . . .
C4 C 0.7706(2) 0.4692(2) 0.8520(2) 0.0402(7) Uani 1 1 d . . . . .
H4 H 0.836478 0.529265 0.878738 0.048 Uiso 1 1 calc R . . . .
C17 C 0.6816(2) 0.1235(2) 0.2870(2) 0.0385(7) Uani 1 1 d . . . . .
H17 H 0.605208 0.094763 0.255116 0.046 Uiso 1 1 calc R . . . .
C54 C 0.7054(2) 0.5642(2) 0.4082(2) 0.0373(7) Uani 1 1 d . . . . .
C11 C 0.2188(2) -0.1156(2) 0.2748(2) 0.0420(7) Uani 1 1 d . . . . .
H11 H 0.196923 -0.166758 0.206868 0.050 Uiso 1 1 calc R . . . .
C38 C 0.5464(2) 0.0844(2) -0.0549(2) 0.0405(7) Uani 1 1 d . . . . .
H38 H 0.471027 0.046314 -0.087820 0.049 Uiso 1 1 calc R . . . .
C5 C 0.7043(2) 0.4537(2) 0.9133(2) 0.0419(7) Uani 1 1 d . . . . .
H5 H 0.724507 0.503354 0.981638 0.050 Uiso 1 1 calc R . . . .
C14 C 0.2834(2) 0.0325(2) 0.4738(2) 0.0399(7) Uani 1 1 d . . . . .
H14 H 0.305164 0.082412 0.542216 0.048 Uiso 1 1 calc R . . . .
C7 C 0.5765(2) 0.2945(2) 0.7730(2) 0.0382(7) Uani 1 1 d . . . . .
H7 H 0.509778 0.235368 0.746122 0.046 Uiso 1 1 calc R . . . .
C13 C 0.1763(2) -0.0382(2) 0.4289(2) 0.0463(8) Uani 1 1 d . . . . .
H13 H 0.124934 -0.035343 0.466606 0.056 Uiso 1 1 calc R . . . .
C32 C 1.0754(2) 0.3104(2) -0.0984(2) 0.0390(7) Uani 1 1 d . . . . .
H32 H 1.116477 0.318579 -0.143670 0.047 Uiso 1 1 calc R . . . .
C23 C 1.0202(2) 0.0871(3) 0.2344(2) 0.0456(8) Uani 1 1 d . . . . .
H23 H 1.015147 0.056108 0.283598 0.055 Uiso 1 1 calc R . . . .
C20 C 0.9047(2) 0.2061(2) 0.3781(2) 0.0407(7) Uani 1 1 d . . . . .
H20 H 0.981091 0.234331 0.409918 0.049 Uiso 1 1 calc R . . . .
C6 C 0.6092(2) 0.3655(2) 0.8738(2) 0.0425(7) Uani 1 1 d . . . . .
H6 H 0.565419 0.353255 0.916034 0.051 Uiso 1 1 calc R . . . .
C25 C 1.1101(3) 0.1202(3) 0.1138(2) 0.0477(8) Uani 1 1 d . . . . .
H25 H 1.165081 0.113000 0.080724 0.057 Uiso 1 1 calc R . . . .
C42 C 0.4251(2) 0.2658(3) 0.0847(2) 0.0469(8) Uani 1 1 d . . . . .
H42 H 0.362769 0.206675 0.038470 0.056 Uiso 1 1 calc R . . . .
C65 C 0.9185(2) 0.5433(2) 0.3709(2) 0.0458(7) Uani 1 1 d . . . . .
H65 H 0.924581 0.602838 0.430620 0.055 Uiso 1 1 calc R . . . .
C59 C 0.7125(3) 0.4891(3) 0.4544(2) 0.0472(8) Uani 1 1 d . . . . .
H59 H 0.728891 0.423985 0.420725 0.057 Uiso 1 1 calc R . . . .
C12 C 0.1446(2) -0.1118(2) 0.3305(2) 0.0454(7) Uani 1 1 d . . . . .
H12 H 0.071777 -0.160164 0.300590 0.054 Uiso 1 1 calc R . . . .
C44 C 0.5044(2) 0.4419(3) 0.2305(2) 0.0453(7) Uani 1 1 d . . . . .
H44 H 0.492938 0.499243 0.281801 0.054 Uiso 1 1 calc R . . . .
C64 C 1.0085(2) 0.5070(2) 0.3613(2) 0.0483(8) Uani 1 1 d . . . . .
H64 H 1.075025 0.542798 0.414075 0.058 Uiso 1 1 calc R . . . .
C49 C 0.6702(2) 0.6443(3) 0.1912(2) 0.0502(8) Uani 1 1 d . . . . .
H49 H 0.612751 0.579637 0.145759 0.060 Uiso 1 1 calc R . . . .
C53 C 0.8237(3) 0.7387(3) 0.3385(2) 0.0550(9) Uani 1 1 d . . . . .
H53 H 0.871963 0.738269 0.395477 0.066 Uiso 1 1 calc R . . . .
C24 C 1.0999(3) 0.0750(3) 0.1852(3) 0.0545(9) Uani 1 1 d . . . . .
H24 H 1.147568 0.035530 0.200775 0.065 Uiso 1 1 calc R . . . .
C43 C 0.4139(3) 0.3539(3) 0.1596(2) 0.0495(8) Uani 1 1 d . . . . .
H43 H 0.342694 0.354946 0.163108 0.059 Uiso 1 1 calc R . . . .
C52 C 0.8397(3) 0.8349(3) 0.3198(3) 0.0609(10) Uani 1 1 d . . . . .
H52 H 0.898675 0.899226 0.363250 0.073 Uiso 1 1 calc R . . . .
C50 C 0.6865(3) 0.7434(3) 0.1730(3) 0.0659(11) Uani 1 1 d . . . . .
H50 H 0.639609 0.744564 0.115667 0.079 Uiso 1 1 calc R . . . .
C51 C 0.7690(3) 0.8369(3) 0.2372(3) 0.0636(10) Uani 1 1 d . . . . .
H51 H 0.778226 0.903296 0.225416 0.076 Uiso 1 1 calc R . . . .
C55 C 0.6771(4) 0.6557(3) 0.4583(3) 0.0696(11) Uani 1 1 d . . . . .
H55 H 0.669145 0.707101 0.427944 0.084 Uiso 1 1 calc R . . . .
C58 C 0.6962(3) 0.5077(3) 0.5479(3) 0.0618(10) Uani 1 1 d . . . . .
H58 H 0.702158 0.455838 0.578040 0.074 Uiso 1 1 calc R . . . .
C57 C 0.6716(4) 0.6004(3) 0.5975(3) 0.0801(13) Uani 1 1 d . . . . .
H57 H 0.662404 0.614056 0.662688 0.096 Uiso 1 1 calc R . . . .
C56 C 0.6601(4) 0.6737(3) 0.5518(3) 0.0928(16) Uani 1 1 d . . . . .
H56 H 0.640455 0.736878 0.584780 0.111 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
N4 C36 1.383(3) . ?
N4 C61 1.398(3) . ?
N4 C46 1.380(3) . ?
N3 C1 1.347(3) . ?
N3 C8 1.340(3) . ?
N2 C15 1.347(3) . ?
N2 C1 1.345(3) . ?
N1 C15 1.351(3) . ?
N1 C8 1.342(3) . ?
C27 C28 1.544(3) . ?
C27 C22 1.408(3) . ?
C27 C26 1.403(4) . ?
C29 C34 1.399(4) . ?
C29 C28 1.542(3) . ?
C29 C30 1.388(3) . ?
C34 C33 1.388(4) . ?
C34 C26 1.477(3) . ?
C15 C16 1.483(4) . ?
C1 C2 1.488(4) . ?
C35 C28 1.542(3) . ?
C35 C36 1.380(4) . ?
C35 C40 1.401(4) . ?
C28 C62 1.558(3) . ?
C9 C8 1.498(3) . ?
C9 C10 1.395(4) . ?
C9 C14 1.392(4) . ?
C36 C37 1.411(4) . ?
C61 C62 1.409(4) . ?
C61 C60 1.410(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(4) . ?
C62 C63 1.390(4) . ?
C2 C3 1.394(4) . ?
C2 C7 1.398(4) . ?
C46 C41 1.417(4) . ?
C46 C45 1.380(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.401(4) . ?
C22 C19 1.496(4) . ?
C22 C23 1.409(4) . ?
C16 C21 1.400(4) . ?
C16 C17 1.393(4) . ?
C19 C18 1.392(4) . ?
C19 C20 1.404(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.392(4) . ?
C26 C25 1.395(4) . ?
C48 C47 1.560(4) . ?
C48 C49 1.384(4) . ?
C48 C53 1.413(4) . ?
C37 C41 1.465(4) . ?
C37 C38 1.400(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.390(4) . ?
C60 C47 1.566(4) . ?
C60 C65 1.400(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.388(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(4) . ?
C41 C42 1.406(4) . ?
C45 C47 1.548(4) . ?
C45 C44 1.403(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(4) . ?
C47 C54 1.547(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.404(4) . ?
C39 H39 0.9500 . ?
C39 C38 1.392(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(4) . ?
C17 H17 0.9500 . ?
C54 C59 1.398(4) . ?
C54 C55 1.386(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(4) . ?
C38 H38 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.380(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.396(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.390(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.374(4) . ?
C32 H32 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.391(4) . ?
C20 H20 0.9500 . ?
C6 H6 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.384(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.388(4) . ?
C65 H65 0.9500 . ?
C65 C64 1.393(4) . ?
C59 H59 0.9500 . ?
C59 C58 1.379(4) . ?
C12 H12 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.408(4) . ?
C64 H64 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.420(4) . ?
C53 H53 0.9500 . ?
C53 C52 1.387(4) . ?
C24 H24 0.9500 . ?
C43 H43 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.390(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.364(5) . ?
C51 H51 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.384(4) . ?
C58 H58 0.9500 . ?
C58 C57 1.368(5) . ?
C57 H57 0.9500 . ?
C57 C56 1.380(5) . ?
C56 H56 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
C36 N4 C61 123.0(2) . . ?
C46 N4 C36 108.3(2) . . ?
C46 N4 C61 123.2(2) . . ?
C8 N3 C1 115.6(2) . . ?
C1 N2 C15 114.8(2) . . ?
C8 N1 C15 115.3(2) . . ?
C22 C27 C28 129.3(2) . . ?
C26 C27 C28 110.3(2) . . ?
C26 C27 C22 120.2(2) . . ?
C34 C29 C28 110.7(2) . . ?
C30 C29 C34 121.1(2) . . ?
C30 C29 C28 128.1(2) . . ?
C29 C34 C26 108.7(2) . . ?
C33 C34 C29 120.4(2) . . ?
C33 C34 C26 130.9(2) . . ?
N2 C15 N1 124.9(2) . . ?
N2 C15 C16 117.9(2) . . ?
N1 C15 C16 117.2(2) . . ?
N3 C1 C2 117.4(2) . . ?
N2 C1 N3 124.9(2) . . ?
N2 C1 C2 117.7(2) . . ?
C36 C35 C28 119.0(2) . . ?
C36 C35 C40 114.7(2) . . ?
C40 C35 C28 126.3(2) . . ?
C27 C28 C62 109.76(19) . . ?
C29 C28 C27 101.1(2) . . ?
C29 C28 C62 112.66(19) . . ?
C35 C28 C27 112.9(2) . . ?
C35 C28 C29 107.42(19) . . ?
C35 C28 C62 112.5(2) . . ?
C10 C9 C8 120.4(2) . . ?
C14 C9 C8 120.4(2) . . ?
C14 C9 C10 119.1(2) . . ?
N4 C36 C37 109.8(2) . . ?
C35 C36 N4 123.2(2) . . ?
C35 C36 C37 126.6(2) . . ?
N4 C61 C62 118.1(2) . . ?
N4 C61 C60 117.6(2) . . ?
C62 C61 C60 124.1(2) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 C29 118.3(3) . . ?
C31 C30 H30 120.8 . . ?
C61 C62 C28 121.8(2) . . ?
C63 C62 C28 121.0(2) . . ?
C63 C62 C61 117.2(2) . . ?
C3 C2 C1 121.0(2) . . ?
C3 C2 C7 119.2(2) . . ?
C7 C2 C1 119.8(2) . . ?
N4 C46 C41 109.7(2) . . ?
C45 C46 N4 123.0(2) . . ?
C45 C46 C41 127.1(2) . . ?
C34 C33 H33 120.9 . . ?
C34 C33 C32 118.1(3) . . ?
C32 C33 H33 120.9 . . ?
C27 C22 C19 124.0(2) . . ?
C27 C22 C23 117.0(2) . . ?
C23 C22 C19 118.9(2) . . ?
C21 C16 C15 121.2(2) . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 C21 118.7(2) . . ?
N3 C8 N1 124.6(2) . . ?
N3 C8 C9 117.7(2) . . ?
N1 C8 C9 117.7(2) . . ?
C18 C19 C22 123.4(2) . . ?
C18 C19 C20 117.7(2) . . ?
C20 C19 C22 118.8(2) . . ?
C19 C18 H18 119.3 . . ?
C19 C18 C17 121.3(2) . . ?
C17 C18 H18 119.3 . . ?
C27 C26 C34 109.0(2) . . ?
C25 C26 C27 121.5(2) . . ?
C25 C26 C34 129.4(2) . . ?
C49 C48 C47 122.1(3) . . ?
C49 C48 C53 117.7(3) . . ?
C53 C48 C47 120.2(2) . . ?
C36 C37 C41 106.0(2) . . ?
C38 C37 C36 116.7(3) . . ?
C38 C37 C41 137.2(3) . . ?
C16 C21 H21 119.9 . . ?
C20 C21 C16 120.3(2) . . ?
C20 C21 H21 119.9 . . ?
C61 C60 C47 121.5(2) . . ?
C65 C60 C61 115.7(2) . . ?
C65 C60 C47 122.8(2) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 C62 120.6(3) . . ?
C64 C63 H63 119.7 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.7 . . ?
C46 C41 C37 105.9(2) . . ?
C42 C41 C46 116.4(3) . . ?
C42 C41 C37 137.6(3) . . ?
C46 C45 C47 118.7(2) . . ?
C46 C45 C44 114.1(3) . . ?
C44 C45 C47 127.2(3) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.0(3) . . ?
C32 C31 H31 119.5 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.6 . . ?
C48 C47 C60 108.0(2) . . ?
C45 C47 C48 110.1(2) . . ?
C45 C47 C60 111.4(2) . . ?
C54 C47 C48 110.6(2) . . ?
C54 C47 C60 109.8(2) . . ?
C54 C47 C45 107.1(2) . . ?
C35 C40 H40 119.6 . . ?
C35 C40 C39 120.8(3) . . ?
C39 C40 H40 119.6 . . ?
C40 C39 H39 118.8 . . ?
C38 C39 C40 122.5(3) . . ?
C38 C39 H39 118.8 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C59 C54 C47 119.1(2) . . ?
C55 C54 C47 123.3(2) . . ?
C55 C54 C59 117.3(3) . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.9(3) . . ?
C12 C11 H11 120.0 . . ?
C37 C38 H38 120.8 . . ?
C39 C38 C37 118.4(3) . . ?
C39 C38 H38 120.8 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.4(3) . . ?
C6 C5 H5 120.3 . . ?
C9 C14 H14 120.0 . . ?
C9 C14 C13 119.9(3) . . ?
C13 C14 H14 120.0 . . ?
C2 C7 H7 120.2 . . ?
C6 C7 C2 119.6(2) . . ?
C6 C7 H7 120.2 . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 H13 119.8 . . ?
C33 C32 H32 119.5 . . ?
C31 C32 C33 121.0(3) . . ?
C31 C32 H32 119.5 . . ?
C22 C23 H23 118.9 . . ?
C24 C23 C22 122.3(3) . . ?
C24 C23 H23 118.9 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.3(3) . . ?
C21 C20 H20 119.3 . . ?
C5 C6 C7 121.0(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C26 C25 H25 120.7 . . ?
C24 C25 C26 118.7(3) . . ?
C24 C25 H25 120.7 . . ?
C41 C42 H42 120.7 . . ?
C43 C42 C41 118.6(3) . . ?
C43 C42 H42 120.7 . . ?
C60 C65 H65 119.2 . . ?
C64 C65 C60 121.6(3) . . ?
C64 C65 H65 119.2 . . ?
C54 C59 H59 119.4 . . ?
C58 C59 C54 121.2(3) . . ?
C58 C59 H59 119.4 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C45 C44 H44 119.3 . . ?
C45 C44 C43 121.4(3) . . ?
C43 C44 H44 119.3 . . ?
C63 C64 C65 120.8(3) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 H64 119.6 . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.5(3) . . ?
C50 C49 H49 119.8 . . ?
C48 C53 H53 119.3 . . ?
C52 C53 C48 121.5(3) . . ?
C52 C53 H53 119.3 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.9 . . ?
C42 C43 C44 122.2(3) . . ?
C42 C43 H43 118.9 . . ?
C44 C43 H43 118.9 . . ?
C53 C52 H52 120.1 . . ?
C53 C52 C51 119.8(3) . . ?
C51 C52 H52 120.1 . . ?
C49 C50 H50 119.7 . . ?
C51 C50 C49 120.5(3) . . ?
C51 C50 H50 119.7 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 C52 120.0(3) . . ?
C50 C51 H51 120.0 . . ?
C54 C55 H55 119.4 . . ?
C56 C55 C54 121.2(3) . . ?
C56 C55 H55 119.4 . . ?
C59 C58 H58 119.7 . . ?
C57 C58 C59 120.5(3) . . ?
C57 C58 H58 119.7 . . ?
C58 C57 H57 120.3 . . ?
C58 C57 C56 119.3(3) . . ?
C56 C57 H57 120.3 . . ?
C55 C56 H56 119.8 . . ?
C57 C56 C55 120.3(3) . . ?
C57 C56 H56 119.8 . . ?


_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_123_0m
_database_code_depnum_ccdc_archive 'CCDC 1997554'
loop_
_audit_author_name
_audit_author_address
'Sarvendra Kumar'
;Soochow university
China
;
_audit_update_record             
;
2020-04-17 deposited with the CCDC.	2026-05-12 downloaded from the CCDC.
;
_audit_creation_date             2020-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C H2 Cl2), 2(C64 H40 N4)'
_chemical_formula_sum            'C131 H86 Cl6 N8'
_chemical_formula_weight         1984.77
_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 0.0033 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                   11.8659(7)
_cell_length_b                   39.291(2)
_cell_length_c                   21.8425(12)
_cell_angle_alpha                90
_cell_angle_beta                 103.985(2)
_cell_angle_gamma                90
_cell_volume                     9881.6(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7881
_cell_measurement_temperature    180
_cell_measurement_theta_max      25.426
_cell_measurement_theta_min      2.183
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1595 before and 0.0689 after correction. The Ratio of minimum to maximum transmission is 0.8970. 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    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4120
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_av_unetI/netI     0.1045
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            64456
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.990
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_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                8537
_reflns_number_total             17187
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 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 (Sheldrick, 2015)'
_refine_diff_density_max         2.874
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1306
_refine_ls_number_reflns         17187
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1931
_refine_ls_R_factor_gt           0.1040
_refine_ls_restrained_S_all      1.048
_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)+(0.1812P)²+15.9891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2761
_refine_ls_wR_factor_ref         0.3487
_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
 ClL4-C129 \\sim ClL3-C129 \\sim ClL5-C130 \\sim Cl1-C130 \\sim Cl2-C131 \\sim
Cl00-C131
 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C131(H13A,H13B), C130(H13C,H13D), C129(H12A,H12B)
3.b Aromatic/amide H refined with riding coordinates:
 C56(H56), C102(H102), C36(H36), C87(H87), C91(H91), C54(H54), C110(H110),
 C79(H79), C18(H18), C96(H96), C72(H72), C103(H103), C105(H105), C39(H39),
 C92(H92), C109(H109), C85(H85), C104(H104), C73(H73), C20(H20), C38(H38),
 C98(H98), C17(H17), C93(H93), C76(H76), C21(H21), C42(H42), C32(H32), C81(H81),
  C37(H37), C23(H23), C94(H94), C43(H43), C60(H60), C97(H97), C45(H45),
 C25(H25), C84(H84), C113(H113), C112(H112), C24(H24), C69(H69), C5(H5),
 C68(H68), C65(H65), C64(H64), C31(H31), C29(H29), C30(H30), C82(H82), C48(H48),
  C67(H67), C83(H83), C11(H11), C66(H66), C61(H61), C12(H12), C124(H124),
 C4(H4), C121(H121), C49(H49), C117(H117), C128(H128), C52(H52), C63(H63),
 C1(H1), C3(H3), C62(H62), C119(H119), C03P(H03P), C13(H13), C120(H120),
 C118(H118), C51(H51), C50(H50), C125(H125), C126(H126), C2(H2), C127(H127),
 C14(H14)
;
_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
Cl00 Cl 0.5276(3) 0.25591(7) 0.73713(10) 0.0936(8) Uani 1 1 d D . . . .
Cl1 Cl 0.2310(3) 0.13844(8) 0.40043(15) 0.1101(9) Uani 1 1 d D . . . .
Cl2 Cl 0.5656(3) 0.18328(8) 0.75455(18) 0.1259(11) Uani 1 1 d D . . . .
ClL3 Cl -0.1091(4) 0.13249(10) 0.0814(2) 0.1537(15) Uani 1 1 d D . . . .
ClL4 Cl 0.0714(4) 0.08624(16) 0.1332(2) 0.199(2) Uani 1 1 d D . . . .
N006 N 0.7021(4) 0.15530(12) 0.53039(19) 0.0294(11) Uani 1 1 d . . . . .
N007 N 0.4269(4) 0.35722(12) 0.45084(19) 0.0314(11) Uani 1 1 d . . . . .
N008 N 0.5016(4) 0.01546(13) 0.5862(2) 0.0381(12) Uani 1 1 d . . . . .
N009 N 0.4551(4) 0.05402(13) 0.4999(2) 0.0373(12) Uani 1 1 d . . . . .
N00A N 0.4700(4) 0.47740(12) 0.4251(2) 0.0383(12) Uani 1 1 d . . . . .
N00B N 0.6201(5) 0.49405(13) 0.3756(2) 0.0407(13) Uani 1 1 d . . . . .
N00C N 0.6505(4) 0.03643(13) 0.5407(2) 0.0383(12) Uani 1 1 d . . . . .
ClL5 Cl 0.0125(4) 0.1319(2) 0.3134(2) 0.271(4) Uani 1 1 d D . . . .
N00E N 0.6661(5) 0.46131(13) 0.4700(2) 0.0413(13) Uani 1 1 d . . . . .
C100 C 0.7649(5) 0.18009(14) 0.3626(2) 0.0279(12) Uani 1 1 d . . . . .
C89 C 0.7818(5) 0.19278(14) 0.4313(2) 0.0277(12) Uani 1 1 d . . . . .
C57 C 0.4613(5) 0.31690(14) 0.5398(2) 0.0289(12) Uani 1 1 d . . . . .
C101 C 0.8582(5) 0.16948(14) 0.4808(2) 0.0290(13) Uani 1 1 d . . . . .
C27 C 0.3511(5) 0.33980(14) 0.6173(2) 0.0302(13) Uani 1 1 d . . . . .
C78 C 0.6323(5) 0.17866(14) 0.4909(2) 0.0292(13) Uani 1 1 d . . . . .
C58 C 0.4956(5) 0.33425(14) 0.4922(2) 0.0296(13) Uani 1 1 d . . . . .
C88 C 0.6626(5) 0.19809(14) 0.4447(2) 0.0286(12) Uani 1 1 d . . . . .
C35 C 0.2674(5) 0.34536(14) 0.4984(2) 0.0284(12) Uani 1 1 d . . . . .
C106 C 0.8194(5) 0.15232(15) 0.5288(2) 0.0308(13) Uani 1 1 d . . . . .
C77 C 0.5209(5) 0.17935(15) 0.5027(2) 0.0320(13) Uani 1 1 d . . . . .
C95 C 0.7977(5) 0.20497(15) 0.3257(2) 0.0320(13) Uani 1 1 d . . . . .
C34 C 0.3420(5) 0.32373(14) 0.5518(2) 0.0286(12) Uani 1 1 d . . . . .
C56 C 0.5407(5) 0.29417(15) 0.5753(2) 0.0318(13) Uani 1 1 d . . . . .
H56 H 0.519643 0.281406 0.607745 0.038 Uiso 1 1 calc R . . . .
C102 C 0.9730(5) 0.16556(15) 0.4786(3) 0.0342(13) Uani 1 1 d . . . . .
H102 H 0.999875 0.176837 0.446351 0.041 Uiso 1 1 calc R . . . .
C90 C 0.8418(5) 0.22672(15) 0.4276(2) 0.0315(13) Uani 1 1 d . . . . .
C40 C 0.3094(5) 0.36091(14) 0.4506(2) 0.0315(13) Uani 1 1 d . . . . .
C75 C 0.6350(5) 0.14022(15) 0.5676(2) 0.0329(13) Uani 1 1 d . . . . .
C26 C 0.3088(5) 0.31736(15) 0.6556(3) 0.0356(14) Uani 1 1 d . . . . .
C107 C 0.8466(5) 0.23424(14) 0.3659(3) 0.0314(13) Uani 1 1 d . . . . .
C53 C 0.6049(5) 0.33087(15) 0.4802(2) 0.0317(13) Uani 1 1 d . . . . .
C28 C 0.2688(5) 0.28605(15) 0.6207(3) 0.0353(14) Uani 1 1 d . . . . .
C19 C 0.4335(5) 0.39683(14) 0.5972(2) 0.0317(13) Uani 1 1 d . . . . .
C33 C 0.2822(5) 0.28975(15) 0.5596(3) 0.0342(13) Uani 1 1 d . . . . .
C111 C 0.6058(5) 0.07640(16) 0.4546(3) 0.0357(14) Uani 1 1 d . . . . .
C36 C 0.1514(5) 0.35046(15) 0.4990(3) 0.0338(13) Uani 1 1 d . . . . .
H36 H 0.122506 0.340342 0.531672 0.041 Uiso 1 1 calc R . . . .
C55 C 0.6521(5) 0.28965(16) 0.5640(2) 0.0340(14) Uani 1 1 d . . . . .
C87 C 0.5778(5) 0.21968(15) 0.4102(2) 0.0309(13) Uani 1 1 d . . . . .
H87 H 0.596338 0.233829 0.378700 0.037 Uiso 1 1 calc R . . . .
C108 C 0.6776(5) 0.12309(14) 0.3750(2) 0.0336(14) Uani 1 1 d . . . . .
C91 C 0.8888(5) 0.24870(15) 0.4761(3) 0.0357(14) Uani 1 1 d . . . . .
H91 H 0.885577 0.243651 0.518151 0.043 Uiso 1 1 calc R . . . .
C54 C 0.6835(5) 0.30865(16) 0.5159(2) 0.0373(14) Uani 1 1 d . . . . .
H54 H 0.758547 0.306116 0.508298 0.045 Uiso 1 1 calc R . . . .
C110 C 0.7187(5) 0.07645(15) 0.4495(3) 0.0369(14) Uani 1 1 d . . . . .
H110 H 0.772536 0.060759 0.473517 0.044 Uiso 1 1 calc R . . . .
C22 C 0.3898(5) 0.37222(15) 0.6382(2) 0.0327(13) Uani 1 1 d . . . . .
C46 C 0.6054(5) 0.35365(16) 0.4285(2) 0.0356(14) Uani 1 1 d . . . . .
C80 C 0.4654(5) 0.22121(15) 0.4204(2) 0.0355(14) Uani 1 1 d . . . . .
C16 C 0.5118(5) 0.44015(14) 0.5145(2) 0.0335(14) Uani 1 1 d . . . . .
C122 C 0.4263(6) 0.03406(15) 0.5440(3) 0.0373(14) Uani 1 1 d . . . . .
C99 C 0.7157(5) 0.14966(15) 0.3364(2) 0.0322(13) Uani 1 1 d . . . . .
C114 C 0.5675(6) 0.05430(15) 0.5006(3) 0.0361(14) Uani 1 1 d . . . . .
C79 C 0.4374(5) 0.20118(15) 0.4668(2) 0.0349(14) Uani 1 1 d . . . . .
H79 H 0.361835 0.202276 0.474270 0.042 Uiso 1 1 calc R . . . .
C74 C 0.5239(5) 0.15502(15) 0.5531(2) 0.0344(14) Uani 1 1 d . . . . .
C18 C 0.3603(5) 0.42063(15) 0.5618(3) 0.0380(14) Uani 1 1 d . . . . .
H18 H 0.282426 0.422301 0.565719 0.046 Uiso 1 1 calc R . . . .
C86 C 0.3774(5) 0.24370(15) 0.3809(2) 0.0340(14) Uani 1 1 d . . . . .
C7 C 0.5092(6) 0.49363(15) 0.3801(3) 0.0368(14) Uani 1 1 d . . . . .
C96 C 0.7831(6) 0.20050(16) 0.2614(3) 0.0407(15) Uani 1 1 d . . . . .
H96 H 0.806688 0.217641 0.236495 0.049 Uiso 1 1 calc R . . . .
C72 C 0.5757(5) 0.10446(16) 0.6427(3) 0.0375(14) Uani 1 1 d . . . . .
H72 H 0.592960 0.086838 0.673349 0.045 Uiso 1 1 calc R . . . .
C59 C 0.7358(5) 0.26529(17) 0.6027(2) 0.0364(14) Uani 1 1 d . . . . .
C103 C 1.0501(5) 0.14571(16) 0.5219(3) 0.0385(14) Uani 1 1 d . . . . .
H103 H 1.128044 0.143061 0.518696 0.046 Uiso 1 1 calc R . . . .
C41 C 0.4965(5) 0.37020(15) 0.4122(2) 0.0357(14) Uani 1 1 d . . . . .
C9 C 0.5520(6) 0.46110(14) 0.4678(3) 0.0356(14) Uani 1 1 d . . . . .
C105 C 0.8996(5) 0.13319(16) 0.5733(3) 0.0386(15) Uani 1 1 d . . . . .
H105 H 0.874952 0.122294 0.606656 0.046 Uiso 1 1 calc R . . . .
C39 C 0.2333(5) 0.37965(16) 0.4038(3) 0.0382(14) Uani 1 1 d . . . . .
H39 H 0.260711 0.389368 0.370330 0.046 Uiso 1 1 calc R . . . .
C92 C 0.9414(5) 0.27855(17) 0.4622(3) 0.0446(16) Uani 1 1 d . . . . .
H92 H 0.975870 0.293732 0.495261 0.053 Uiso 1 1 calc R . . . .
C109 C 0.7552(6) 0.09919(15) 0.4096(3) 0.0374(14) Uani 1 1 d . . . . .
H109 H 0.833142 0.098532 0.405654 0.045 Uiso 1 1 calc R . . . .
C71 C 0.4651(5) 0.11957(16) 0.6301(3) 0.0390(15) Uani 1 1 d . . . . .
C85 C 0.4050(6) 0.27708(16) 0.3668(3) 0.0433(16) Uani 1 1 d . . . . .
H85 H 0.482192 0.285223 0.381451 0.052 Uiso 1 1 calc R . . . .
C104 C 1.0128(5) 0.12991(16) 0.5695(3) 0.0401(15) Uani 1 1 d . . . . .
H104 H 1.065539 0.116677 0.599956 0.048 Uiso 1 1 calc R . . . .
C70 C 0.3788(5) 0.10838(17) 0.6660(3) 0.0388(15) Uani 1 1 d . . . . .
C73 C 0.4403(5) 0.14457(16) 0.5840(2) 0.0380(15) Uani 1 1 d . . . . .
H73 H 0.365333 0.154650 0.573321 0.046 Uiso 1 1 calc R . . . .
C20 C 0.5481(5) 0.39531(16) 0.5923(3) 0.0384(14) Uani 1 1 d . . . . .
H20 H 0.600021 0.379348 0.616981 0.046 Uiso 1 1 calc R . . . .
C38 C 0.1184(5) 0.38424(16) 0.4058(3) 0.0414(15) Uani 1 1 d . . . . .
H38 H 0.067995 0.397375 0.374104 0.050 Uiso 1 1 calc R . . . .
C98 C 0.7010(6) 0.14569(17) 0.2709(3) 0.0413(15) Uani 1 1 d . . . . .
H98 H 0.667740 0.125232 0.251346 0.050 Uiso 1 1 calc R . . . .
C17 C 0.3984(5) 0.44223(16) 0.5205(3) 0.0377(14) Uani 1 1 d . . . . .
H17 H 0.346688 0.458425 0.496415 0.045 Uiso 1 1 calc R . . . .
C115 C 0.6123(6) 0.01750(15) 0.5828(3) 0.0390(15) Uani 1 1 d . . . . .
C6 C 0.4234(6) 0.51246(15) 0.3313(3) 0.0388(15) Uani 1 1 d . . . . .
C116 C 0.7002(6) -0.00296(16) 0.6279(3) 0.0399(15) Uani 1 1 d . . . . .
C93 C 0.8970(5) 0.26407(16) 0.3519(3) 0.0412(15) Uani 1 1 d . . . . .
H93 H 0.899453 0.269169 0.309707 0.049 Uiso 1 1 calc R . . . .
C76 C 0.6602(6) 0.11404(16) 0.6127(3) 0.0393(15) Uani 1 1 d . . . . .
H76 H 0.733968 0.103198 0.622313 0.047 Uiso 1 1 calc R . . . .
C21 C 0.5868(6) 0.41689(15) 0.5520(3) 0.0409(15) Uani 1 1 d . . . . .
H21 H 0.665631 0.415877 0.549622 0.049 Uiso 1 1 calc R . . . .
C42 C 0.4759(6) 0.39513(16) 0.3657(3) 0.0409(15) Uani 1 1 d . . . . .
H42 H 0.404083 0.407005 0.355153 0.049 Uiso 1 1 calc R . . . .
C32 C 0.2468(5) 0.26448(16) 0.5142(3) 0.0417(15) Uani 1 1 d . . . . .
H32 H 0.255195 0.267245 0.472283 0.050 Uiso 1 1 calc R . . . .
C81 C 0.2636(5) 0.23217(17) 0.3574(3) 0.0409(15) Uani 1 1 d . . . . .
H81 H 0.243228 0.209495 0.365420 0.049 Uiso 1 1 calc R . . . .
C37 C 0.0771(6) 0.36971(16) 0.4537(3) 0.0418(15) Uani 1 1 d . . . . .
H37 H -0.001441 0.372936 0.455496 0.050 Uiso 1 1 calc R . . . .
C23 C 0.3839(6) 0.38137(17) 0.6990(3) 0.0416(15) Uani 1 1 d . . . . .
H23 H 0.409903 0.403294 0.714612 0.050 Uiso 1 1 calc R . . . .
C94 C 0.9437(6) 0.28626(17) 0.4003(3) 0.0454(16) Uani 1 1 d . . . . .
H94 H 0.977645 0.306992 0.391379 0.055 Uiso 1 1 calc R . . . .
C123 C 0.3030(5) 0.03283(15) 0.5452(3) 0.0388(15) Uani 1 1 d . . . . .
C8 C 0.6956(6) 0.47797(15) 0.4230(3) 0.0398(15) Uani 1 1 d . . . . .
C43 C 0.5621(6) 0.40222(18) 0.3352(3) 0.0446(16) Uani 1 1 d . . . . .
H43 H 0.547843 0.419242 0.303377 0.053 Uiso 1 1 calc R . . . .
C60 C 0.6998(6) 0.23356(17) 0.6193(3) 0.0447(16) Uani 1 1 d . . . . .
H60 H 0.620023 0.227482 0.606969 0.054 Uiso 1 1 calc R . . . .
C44 C 0.6705(6) 0.38551(17) 0.3488(3) 0.0431(16) Uani 1 1 d . . . . .
C97 C 0.7336(6) 0.17065(16) 0.2343(3) 0.0455(17) Uani 1 1 d . . . . .
H97 H 0.721853 0.167294 0.190155 0.055 Uiso 1 1 calc R . . . .
C45 C 0.6913(5) 0.36140(17) 0.3966(3) 0.0402(15) Uani 1 1 d . . . . .
H45 H 0.764225 0.350114 0.407821 0.048 Uiso 1 1 calc R . . . .
C25 C 0.3057(6) 0.32672(18) 0.7168(3) 0.0464(17) Uani 1 1 d . . . . .
H25 H 0.279987 0.311161 0.743787 0.056 Uiso 1 1 calc R . . . .
C84 C 0.3194(6) 0.29836(18) 0.3314(3) 0.0503(18) Uani 1 1 d . . . . .
H84 H 0.338246 0.321043 0.322500 0.060 Uiso 1 1 calc R . . . .
C113 C 0.5632(5) 0.12238(16) 0.3797(3) 0.0400(15) Uani 1 1 d . . . . .
H113 H 0.508759 0.137940 0.355644 0.048 Uiso 1 1 calc R . . . .
C112 C 0.5268(6) 0.09910(17) 0.4193(3) 0.0439(16) Uani 1 1 d . . . . .
H112 H 0.448076 0.098829 0.421988 0.053 Uiso 1 1 calc R . . . .
C24 C 0.3411(6) 0.35931(18) 0.7372(3) 0.0488(17) Uani 1 1 d . . . . .
H24 H 0.335808 0.366547 0.777870 0.059 Uiso 1 1 calc R . . . .
C69 C 0.3041(6) 0.13142(18) 0.6836(3) 0.0460(16) Uani 1 1 d . . . . .
H69 H 0.305440 0.154591 0.671402 0.055 Uiso 1 1 calc R . . . .
C5 C 0.4558(6) 0.52683(16) 0.2804(3) 0.0469(16) Uani 1 1 d . . . . .
H5 H 0.533733 0.524890 0.276878 0.056 Uiso 1 1 calc R . . . .
C68 C 0.2269(6) 0.1211(2) 0.7190(3) 0.0535(19) Uani 1 1 d . . . . .
H68 H 0.175987 0.137111 0.730755 0.064 Uiso 1 1 calc R . . . .
C65 C 0.3753(6) 0.07451(18) 0.6851(3) 0.0491(17) Uani 1 1 d . . . . .
H65 H 0.426058 0.058314 0.673707 0.059 Uiso 1 1 calc R . . . .
C64 C 0.8536(5) 0.2738(2) 0.6229(3) 0.0472(17) Uani 1 1 d . . . . .
H64 H 0.879962 0.295411 0.612616 0.057 Uiso 1 1 calc R . . . .
C31 C 0.1989(6) 0.23515(16) 0.5326(4) 0.0497(17) Uani 1 1 d . . . . .
H31 H 0.173947 0.217484 0.502689 0.060 Uiso 1 1 calc R . . . .
C10 C 0.8191(6) 0.47863(17) 0.4222(3) 0.0446(16) Uani 1 1 d . . . . .
C29 C 0.2210(6) 0.25628(17) 0.6377(3) 0.0474(17) Uani 1 1 d . . . . .
H29 H 0.212172 0.253349 0.679441 0.057 Uiso 1 1 calc R . . . .
C47 C 0.7568(6) 0.39292(19) 0.3114(3) 0.0475(17) Uani 1 1 d . . . . .
C30 C 0.1868(6) 0.23107(17) 0.5934(4) 0.0527(18) Uani 1 1 d . . . . .
H30 H 0.154339 0.210620 0.604802 0.063 Uiso 1 1 calc R . . . .
C82 C 0.1798(6) 0.2542(2) 0.3221(3) 0.0517(18) Uani 1 1 d . . . . .
H82 H 0.102253 0.246381 0.306926 0.062 Uiso 1 1 calc R . . . .
C48 C 0.8240(6) 0.3675(2) 0.2948(3) 0.0523(19) Uani 1 1 d . . . . .
H48 H 0.816931 0.344845 0.308438 0.063 Uiso 1 1 calc R . . . .
C67 C 0.2247(6) 0.0875(2) 0.7370(3) 0.055(2) Uani 1 1 d . . . . .
H67 H 0.171896 0.080339 0.760981 0.066 Uiso 1 1 calc R . . . .
C83 C 0.2079(7) 0.28649(19) 0.3093(3) 0.0537(19) Uani 1 1 d . . . . .
H83 H 0.150091 0.300995 0.284872 0.064 Uiso 1 1 calc R . . . .
C11 C 0.8989(6) 0.45831(17) 0.4637(3) 0.0497(17) Uani 1 1 d . . . . .
H11 H 0.873463 0.444165 0.492924 0.060 Uiso 1 1 calc R . . . .
C66 C 0.2988(7) 0.0642(2) 0.7204(3) 0.0538(19) Uani 1 1 d . . . . .
H66 H 0.297605 0.041149 0.733135 0.065 Uiso 1 1 calc R . . . .
C61 C 0.7806(7) 0.2106(2) 0.6541(3) 0.062(2) Uani 1 1 d . . . . .
H61 H 0.755990 0.188849 0.664580 0.074 Uiso 1 1 calc R . . . .
C12 C 1.0148(7) 0.45857(19) 0.4626(4) 0.0573(19) Uani 1 1 d . . . . .
H12 H 1.068698 0.445093 0.491922 0.069 Uiso 1 1 calc R . . . .
C124 C 0.2231(6) 0.05508(19) 0.5084(4) 0.0570(19) Uani 1 1 d . . . . .
H124 H 0.248905 0.071033 0.482022 0.068 Uiso 1 1 calc R . . . .
C4 C 0.3738(7) 0.54427(18) 0.2339(3) 0.0551(19) Uani 1 1 d . . . . .
H4 H 0.395535 0.553308 0.198109 0.066 Uiso 1 1 calc R . . . .
C121 C 0.6664(6) -0.02453(19) 0.6707(3) 0.0555(19) Uani 1 1 d . . . . .
H121 H 0.586572 -0.026874 0.670490 0.067 Uiso 1 1 calc R . . . .
C49 C 0.9025(6) 0.3748(3) 0.2580(3) 0.065(2) Uani 1 1 d . . . . .
H49 H 0.948721 0.357206 0.246965 0.078 Uiso 1 1 calc R . . . .
C131 C 0.4692(7) 0.21483(15) 0.7075(4) 0.072(3) Uani 1 1 d D . . . .
H13A H 0.468172 0.212439 0.662275 0.086 Uiso 1 1 calc R . . . .
H13B H 0.388980 0.212103 0.712587 0.086 Uiso 1 1 calc R . . . .
C117 C 0.8168(6) -0.00063(19) 0.6291(3) 0.0538(18) Uani 1 1 d . . . . .
H117 H 0.840984 0.013658 0.599596 0.065 Uiso 1 1 calc R . . . .
C128 C 0.2638(6) 0.00992(18) 0.5835(3) 0.0518(17) Uani 1 1 d . . . . .
H128 H 0.316660 -0.005694 0.608470 0.062 Uiso 1 1 calc R . . . .
C52 C 0.7682(7) 0.4264(2) 0.2901(3) 0.063(2) Uani 1 1 d . . . . .
H52 H 0.721994 0.444183 0.300670 0.075 Uiso 1 1 calc R . . . .
C63 C 0.9313(6) 0.2508(3) 0.6576(3) 0.063(2) Uani 1 1 d . . . . .
H63 H 1.011158 0.256722 0.670899 0.075 Uiso 1 1 calc R . . . .
C1 C 0.3108(6) 0.5169(2) 0.3365(3) 0.058(2) Uani 1 1 d . . . . .
H1 H 0.287914 0.507827 0.371935 0.070 Uiso 1 1 calc R . . . .
C3 C 0.2621(7) 0.54829(18) 0.2402(3) 0.0573(19) Uani 1 1 d . . . . .
H3 H 0.206886 0.560583 0.209443 0.069 Uiso 1 1 calc R . . . .
C62 C 0.8954(7) 0.2197(2) 0.6731(3) 0.065(2) Uani 1 1 d . . . . .
H62 H 0.950152 0.204237 0.697142 0.078 Uiso 1 1 calc R . . . .
C119 C 0.8647(8) -0.0395(2) 0.7145(3) 0.063(2) Uani 1 1 d . . . . .
H119 H 0.921234 -0.051905 0.744381 0.076 Uiso 1 1 calc R . . . .
C03P C 0.8594(6) 0.4986(2) 0.3798(3) 0.059(2) Uani 1 1 d . . . . .
H03P H 0.807412 0.513114 0.351569 0.071 Uiso 1 1 calc R . . . .
C13 C 1.0527(7) 0.4781(2) 0.4196(4) 0.064(2) Uani 1 1 d . . . . .
H13 H 1.132304 0.478033 0.418686 0.077 Uiso 1 1 calc R . . . .
C120 C 0.7497(7) -0.0425(2) 0.7134(3) 0.066(2) Uani 1 1 d . . . . .
H120 H 0.726582 -0.057150 0.742700 0.079 Uiso 1 1 calc R . . . .
C118 C 0.8976(7) -0.0185(2) 0.6719(4) 0.065(2) Uani 1 1 d . . . . .
H118 H 0.977453 -0.016321 0.672234 0.078 Uiso 1 1 calc R . . . .
C51 C 0.8465(8) 0.4335(3) 0.2538(3) 0.073(3) Uani 1 1 d . . . . .
H51 H 0.854340 0.456083 0.240065 0.088 Uiso 1 1 calc R . . . .
C50 C 0.9125(7) 0.4079(3) 0.2379(3) 0.073(3) Uani 1 1 d . . . . .
H50 H 0.965567 0.412879 0.212746 0.087 Uiso 1 1 calc R . . . .
C125 C 0.1072(7) 0.0544(2) 0.5094(4) 0.065(2) Uani 1 1 d . . . . .
H125 H 0.053401 0.069583 0.483879 0.079 Uiso 1 1 calc R . . . .
C126 C 0.0707(7) 0.0310(2) 0.5486(4) 0.071(2) Uani 1 1 d . . . . .
H126 H -0.008839 0.029995 0.549529 0.085 Uiso 1 1 calc R . . . .
C2 C 0.2313(7) 0.5344(2) 0.2913(4) 0.070(2) Uani 1 1 d . . . . .
H2 H 0.153840 0.536849 0.295517 0.084 Uiso 1 1 calc R . . . .
C127 C 0.1488(7) 0.0095(2) 0.5856(4) 0.066(2) Uani 1 1 d . . . . .
H127 H 0.123621 -0.005799 0.613207 0.079 Uiso 1 1 calc R . . . .
C14 C 0.9751(7) 0.4974(2) 0.3783(4) 0.071(2) Uani 1 1 d . . . . .
H14 H 1.000829 0.510462 0.347716 0.085 Uiso 1 1 calc R . . . .
C130 C 0.1176(10) 0.1147(4) 0.3692(7) 0.198(8) Uani 1 1 d D . . . .
H13C H 0.082875 0.107069 0.403769 0.238 Uiso 1 1 calc R . . . .
H13D H 0.145680 0.094170 0.351305 0.238 Uiso 1 1 calc R . . . .
C129 C 0.0145(15) 0.1238(3) 0.1403(6) 0.212(10) Uani 1 1 d D . . . .
H12A H 0.073380 0.141592 0.139600 0.255 Uiso 1 1 calc R . . . .
H12B H -0.005327 0.125078 0.181756 0.255 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
Cl00 C131 1.813(7) . ?
Cl1 C130 1.644(12) . ?
Cl2 C131 1.826(8) . ?
ClL3 C129 1.736(12) . ?
ClL4 C129 1.647(11) . ?
N006 C78 1.388(7) . ?
N006 C106 1.406(7) . ?
N006 C75 1.399(7) . ?
N007 C58 1.393(7) . ?
N007 C40 1.400(7) . ?
N007 C41 1.411(7) . ?
N008 C122 1.335(8) . ?
N008 C115 1.336(8) . ?
N009 C122 1.348(7) . ?
N009 C114 1.330(8) . ?
N00A C7 1.346(7) . ?
N00A C9 1.338(8) . ?
N00B C7 1.343(8) . ?
N00B C8 1.350(8) . ?
N00C C114 1.347(8) . ?
N00C C115 1.343(7) . ?
ClL5 C130 1.661(12) . ?
N00E C9 1.343(8) . ?
N00E C8 1.335(7) . ?
C100 C89 1.547(7) . ?
C100 C95 1.381(7) . ?
C100 C99 1.392(8) . ?
C89 C101 1.534(7) . ?
C89 C88 1.526(8) . ?
C89 C90 1.523(8) . ?
C57 C58 1.385(7) . ?
C57 C34 1.524(8) . ?
C57 C56 1.391(8) . ?
C101 C106 1.414(7) . ?
C101 C102 1.383(8) . ?
C27 C34 1.544(7) . ?
C27 C26 1.390(8) . ?
C27 C22 1.393(8) . ?
C78 C88 1.382(7) . ?
C78 C77 1.406(8) . ?
C58 C53 1.390(8) . ?
C88 C87 1.391(8) . ?
C35 C34 1.538(7) . ?
C35 C40 1.400(8) . ?
C35 C36 1.395(8) . ?
C106 C105 1.403(8) . ?
C77 C79 1.399(8) . ?
C77 C74 1.452(8) . ?
C95 C107 1.478(8) . ?
C95 C96 1.383(7) . ?
C34 C33 1.541(8) . ?
C56 H56 0.9500 . ?
C56 C55 1.412(8) . ?
C102 H102 0.9500 . ?
C102 C103 1.387(8) . ?
C90 C107 1.392(7) . ?
C90 C91 1.376(8) . ?
C40 C39 1.398(8) . ?
C75 C74 1.406(8) . ?
C75 C76 1.406(8) . ?
C26 C28 1.465(8) . ?
C26 C25 1.395(8) . ?
C107 C93 1.384(8) . ?
C53 C54 1.375(8) . ?
C53 C46 1.441(8) . ?
C28 C33 1.388(8) . ?
C28 C29 1.389(8) . ?
C19 C22 1.494(8) . ?
C19 C18 1.379(8) . ?
C19 C20 1.390(8) . ?
C33 C32 1.395(8) . ?
C111 C110 1.370(8) . ?
C111 C114 1.481(8) . ?
C111 C112 1.386(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.381(8) . ?
C55 C54 1.410(8) . ?
C55 C59 1.487(8) . ?
C87 H87 0.9500 . ?
C87 C80 1.406(8) . ?
C108 C99 1.480(8) . ?
C108 C109 1.401(8) . ?
C108 C113 1.386(8) . ?
C91 H91 0.9500 . ?
C91 C92 1.396(9) . ?
C54 H54 0.9500 . ?
C110 H110 0.9500 . ?
C110 C109 1.388(8) . ?
C22 C23 1.395(7) . ?
C46 C41 1.414(9) . ?
C46 C45 1.399(8) . ?
C80 C79 1.386(8) . ?
C80 C86 1.476(8) . ?
C16 C9 1.476(8) . ?
C16 C17 1.385(8) . ?
C16 C21 1.395(8) . ?
C122 C123 1.471(9) . ?
C99 C98 1.408(7) . ?
C79 H79 0.9500 . ?
C74 C73 1.389(8) . ?
C18 H18 0.9500 . ?
C18 C17 1.392(8) . ?
C86 C85 1.404(9) . ?
C86 C81 1.400(8) . ?
C7 C6 1.481(8) . ?
C96 H96 0.9500 . ?
C96 C97 1.380(9) . ?
C72 H72 0.9500 . ?
C72 C71 1.406(9) . ?
C72 C76 1.376(8) . ?
C59 C60 1.394(9) . ?
C59 C64 1.401(9) . ?
C103 H103 0.9500 . ?
C103 C104 1.373(8) . ?
C41 C42 1.390(8) . ?
C105 H105 0.9500 . ?
C105 C104 1.372(8) . ?
C39 H39 0.9500 . ?
C39 C38 1.386(9) . ?
C92 H92 0.9500 . ?
C92 C94 1.391(9) . ?
C109 H109 0.9500 . ?
C71 C70 1.498(8) . ?
C71 C73 1.388(9) . ?
C85 H85 0.9500 . ?
C85 C84 1.396(9) . ?
C104 H104 0.9500 . ?
C70 C69 1.385(9) . ?
C70 C65 1.398(9) . ?
C73 H73 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.379(8) . ?
C38 H38 0.9500 . ?
C38 C37 1.383(9) . ?
C98 H98 0.9500 . ?
C98 C97 1.378(8) . ?
C17 H17 0.9500 . ?
C115 C116 1.486(9) . ?
C6 C5 1.382(8) . ?
C6 C1 1.379(9) . ?
C116 C121 1.391(8) . ?
C116 C117 1.381(9) . ?
C93 H93 0.9500 . ?
C93 C94 1.380(9) . ?
C76 H76 0.9500 . ?
C21 H21 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.377(8) . ?
C32 H32 0.9500 . ?
C32 C31 1.387(9) . ?
C81 H81 0.9500 . ?
C81 C82 1.399(9) . ?
C37 H37 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.381(9) . ?
C94 H94 0.9500 . ?
C123 C124 1.393(10) . ?
C123 C128 1.383(9) . ?
C8 C10 1.470(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.410(9) . ?
C60 H60 0.9500 . ?
C60 C61 1.398(9) . ?
C44 C45 1.387(9) . ?
C44 C47 1.486(9) . ?
C97 H97 0.9500 . ?
C45 H45 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.387(10) . ?
C84 H84 0.9500 . ?
C84 C83 1.376(10) . ?
C113 H113 0.9500 . ?
C113 C112 1.397(8) . ?
C112 H112 0.9500 . ?
C24 H24 0.9500 . ?
C69 H69 0.9500 . ?
C69 C68 1.395(9) . ?
C5 H5 0.9500 . ?
C5 C4 1.403(9) . ?
C68 H68 0.9500 . ?
C68 C67 1.380(10) . ?
C65 H65 0.9500 . ?
C65 C66 1.385(9) . ?
C64 H64 0.9500 . ?
C64 C63 1.380(10) . ?
C31 H31 0.9500 . ?
C31 C30 1.379(10) . ?
C10 C11 1.393(9) . ?
C10 C03P 1.384(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.375(10) . ?
C47 C48 1.380(10) . ?
C47 C52 1.413(10) . ?
C30 H30 0.9500 . ?
C82 H82 0.9500 . ?
C82 C83 1.360(10) . ?
C48 H48 0.9500 . ?
C48 C49 1.397(9) . ?
C67 H67 0.9500 . ?
C67 C66 1.376(10) . ?
C83 H83 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.380(10) . ?
C66 H66 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.372(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.369(10) . ?
C124 H124 0.9500 . ?
C124 C125 1.381(10) . ?
C4 H4 0.9500 . ?
C4 C3 1.374(10) . ?
C121 H121 0.9500 . ?
C121 C120 1.378(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.387(12) . ?
C131 H13A 0.9900 . ?
C131 H13B 0.9900 . ?
C117 H117 0.9500 . ?
C117 C118 1.360(10) . ?
C128 H128 0.9500 . ?
C128 C127 1.376(10) . ?
C52 H52 0.9500 . ?
C52 C51 1.386(10) . ?
C63 H63 0.9500 . ?
C63 C62 1.363(12) . ?
C1 H1 0.9500 . ?
C1 C2 1.373(10) . ?
C3 H3 0.9500 . ?
C3 C2 1.369(10) . ?
C62 H62 0.9500 . ?
C119 H119 0.9500 . ?
C119 C120 1.364(11) . ?
C119 C118 1.370(10) . ?
C03P H03P 0.9500 . ?
C03P C14 1.381(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.355(11) . ?
C120 H120 0.9500 . ?
C118 H118 0.9500 . ?
C51 H51 0.9500 . ?
C51 C50 1.370(13) . ?
C50 H50 0.9500 . ?
C125 H125 0.9500 . ?
C125 C126 1.395(11) . ?
C126 H126 0.9500 . ?
C126 C127 1.364(11) . ?
C2 H2 0.9500 . ?
C127 H127 0.9500 . ?
C14 H14 0.9500 . ?
C130 H13C 0.9900 . ?
C130 H13D 0.9900 . ?
C129 H12A 0.9900 . ?
C129 H12B 0.9900 . ?

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
C78 N006 C106 119.0(4) . . ?
C78 N006 C75 107.7(4) . . ?
C75 N006 C106 133.2(5) . . ?
C58 N007 C40 119.7(5) . . ?
C58 N007 C41 106.6(5) . . ?
C40 N007 C41 133.4(5) . . ?
C122 N008 C115 115.6(5) . . ?
C114 N009 C122 115.0(5) . . ?
C9 N00A C7 114.5(5) . . ?
C7 N00B C8 114.7(5) . . ?
C115 N00C C114 114.8(5) . . ?
C8 N00E C9 115.1(5) . . ?
C95 C100 C89 110.4(5) . . ?
C95 C100 C99 121.2(5) . . ?
C99 C100 C89 128.2(5) . . ?
C101 C89 C100 114.0(4) . . ?
C88 C89 C100 108.7(4) . . ?
C88 C89 C101 111.3(4) . . ?
C90 C89 C100 100.5(4) . . ?
C90 C89 C101 110.8(4) . . ?
C90 C89 C88 110.9(4) . . ?
C58 C57 C34 119.8(5) . . ?
C58 C57 C56 116.9(5) . . ?
C56 C57 C34 123.4(5) . . ?
C106 C101 C89 124.3(5) . . ?
C102 C101 C89 117.5(5) . . ?
C102 C101 C106 118.2(5) . . ?
C26 C27 C34 110.1(5) . . ?
C26 C27 C22 121.4(5) . . ?
C22 C27 C34 128.4(5) . . ?
N006 C78 C77 110.2(5) . . ?
C88 C78 N006 126.7(5) . . ?
C88 C78 C77 123.1(5) . . ?
C57 C58 N007 125.0(5) . . ?
C57 C58 C53 123.5(5) . . ?
C53 C58 N007 111.5(5) . . ?
C78 C88 C89 118.8(5) . . ?
C78 C88 C87 116.8(5) . . ?
C87 C88 C89 124.3(5) . . ?
C40 C35 C34 124.3(5) . . ?
C36 C35 C34 117.4(5) . . ?
C36 C35 C40 118.3(5) . . ?
N006 C106 C101 118.8(5) . . ?
C105 C106 N006 122.5(5) . . ?
C105 C106 C101 118.8(5) . . ?
C78 C77 C74 105.9(5) . . ?
C79 C77 C78 118.6(5) . . ?
C79 C77 C74 135.4(5) . . ?
C100 C95 C107 109.2(5) . . ?
C100 C95 C96 121.2(5) . . ?
C96 C95 C107 129.6(5) . . ?
C57 C34 C27 111.8(4) . . ?
C57 C34 C35 110.8(4) . . ?
C57 C34 C33 109.8(4) . . ?
C35 C34 C27 112.1(4) . . ?
C35 C34 C33 111.5(4) . . ?
C33 C34 C27 100.5(4) . . ?
C57 C56 H56 119.3 . . ?
C57 C56 C55 121.4(5) . . ?
C55 C56 H56 119.3 . . ?
C101 C102 H102 118.9 . . ?
C101 C102 C103 122.1(5) . . ?
C103 C102 H102 118.9 . . ?
C107 C90 C89 111.5(5) . . ?
C91 C90 C89 128.0(5) . . ?
C91 C90 C107 120.5(5) . . ?
C35 C40 N007 119.0(5) . . ?
C39 C40 N007 121.6(5) . . ?
C39 C40 C35 119.4(5) . . ?
N006 C75 C74 109.2(5) . . ?
N006 C75 C76 131.5(6) . . ?
C74 C75 C76 119.3(5) . . ?
C27 C26 C28 109.8(5) . . ?
C27 C26 C25 120.4(6) . . ?
C25 C26 C28 129.8(6) . . ?
C90 C107 C95 107.9(5) . . ?
C93 C107 C95 131.0(5) . . ?
C93 C107 C90 121.0(5) . . ?
C58 C53 C46 105.6(5) . . ?
C54 C53 C58 119.3(5) . . ?
C54 C53 C46 135.1(5) . . ?
C33 C28 C26 108.3(5) . . ?
C33 C28 C29 119.6(6) . . ?
C29 C28 C26 132.1(6) . . ?
C18 C19 C22 120.8(5) . . ?
C18 C19 C20 118.8(5) . . ?
C20 C19 C22 120.4(5) . . ?
C28 C33 C34 111.1(5) . . ?
C28 C33 C32 121.6(6) . . ?
C32 C33 C34 127.2(5) . . ?
C110 C111 C114 121.5(6) . . ?
C110 C111 C112 119.8(6) . . ?
C112 C111 C114 118.5(5) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 C35 122.2(6) . . ?
C37 C36 H36 118.9 . . ?
C56 C55 C59 120.4(5) . . ?
C54 C55 C56 119.3(5) . . ?
C54 C55 C59 120.2(5) . . ?
C88 C87 H87 119.0 . . ?
C88 C87 C80 122.0(5) . . ?
C80 C87 H87 119.0 . . ?
C109 C108 C99 121.9(5) . . ?
C113 C108 C99 119.7(5) . . ?
C113 C108 C109 118.4(5) . . ?
C90 C91 H91 120.7 . . ?
C90 C91 C92 118.6(5) . . ?
C92 C91 H91 120.7 . . ?
C53 C54 C55 119.6(5) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C111 C110 H110 119.6 . . ?
C111 C110 C109 120.7(6) . . ?
C109 C110 H110 119.6 . . ?
C27 C22 C19 122.0(5) . . ?
C27 C22 C23 117.3(5) . . ?
C23 C22 C19 120.6(5) . . ?
C41 C46 C53 107.8(5) . . ?
C45 C46 C53 131.8(6) . . ?
C45 C46 C41 120.4(5) . . ?
C87 C80 C86 119.8(5) . . ?
C79 C80 C87 119.8(5) . . ?
C79 C80 C86 120.4(5) . . ?
C17 C16 C9 121.1(5) . . ?
C17 C16 C21 118.7(5) . . ?
C21 C16 C9 120.2(6) . . ?
N008 C122 N009 124.7(6) . . ?
N008 C122 C123 118.2(5) . . ?
N009 C122 C123 117.1(6) . . ?
C100 C99 C108 121.8(5) . . ?
C100 C99 C98 116.7(5) . . ?
C98 C99 C108 121.4(5) . . ?
N009 C114 N00C 125.2(5) . . ?
N009 C114 C111 117.9(5) . . ?
N00C C114 C111 116.8(5) . . ?
C77 C79 H79 120.2 . . ?
C80 C79 C77 119.7(5) . . ?
C80 C79 H79 120.2 . . ?
C75 C74 C77 107.0(5) . . ?
C73 C74 C77 132.3(6) . . ?
C73 C74 C75 120.6(5) . . ?
C19 C18 H18 119.5 . . ?
C19 C18 C17 121.1(6) . . ?
C17 C18 H18 119.5 . . ?
C85 C86 C80 121.2(5) . . ?
C81 C86 C80 120.3(6) . . ?
C81 C86 C85 118.5(5) . . ?
N00A C7 C6 117.5(6) . . ?
N00B C7 N00A 125.3(6) . . ?
N00B C7 C6 117.2(5) . . ?
C95 C96 H96 120.7 . . ?
C97 C96 C95 118.7(6) . . ?
C97 C96 H96 120.7 . . ?
C71 C72 H72 118.5 . . ?
C76 C72 H72 118.5 . . ?
C76 C72 C71 123.0(6) . . ?
C60 C59 C55 121.3(5) . . ?
C60 C59 C64 118.5(6) . . ?
C64 C59 C55 120.2(6) . . ?
C102 C103 H103 120.3 . . ?
C104 C103 C102 119.4(5) . . ?
C104 C103 H103 120.3 . . ?
N007 C41 C46 108.4(5) . . ?
C42 C41 N007 131.8(6) . . ?
C42 C41 C46 119.7(5) . . ?
N00A C9 N00E 125.4(5) . . ?
N00A C9 C16 116.5(5) . . ?
N00E C9 C16 118.0(5) . . ?
C106 C105 H105 119.4 . . ?
C104 C105 C106 121.2(5) . . ?
C104 C105 H105 119.4 . . ?
C40 C39 H39 119.6 . . ?
C38 C39 C40 120.8(6) . . ?
C38 C39 H39 119.6 . . ?
C91 C92 H92 119.7 . . ?
C94 C92 C91 120.6(6) . . ?
C94 C92 H92 119.7 . . ?
C108 C109 H109 119.8 . . ?
C110 C109 C108 120.3(6) . . ?
C110 C109 H109 119.8 . . ?
C72 C71 C70 119.9(5) . . ?
C73 C71 C72 117.7(5) . . ?
C73 C71 C70 122.4(6) . . ?
C86 C85 H85 119.8 . . ?
C84 C85 C86 120.3(6) . . ?
C84 C85 H85 119.8 . . ?
C103 C104 H104 119.9 . . ?
C105 C104 C103 120.2(5) . . ?
C105 C104 H104 119.9 . . ?
C69 C70 C71 121.2(6) . . ?
C69 C70 C65 118.2(6) . . ?
C65 C70 C71 120.6(6) . . ?
C74 C73 H73 119.6 . . ?
C71 C73 C74 120.7(6) . . ?
C71 C73 H73 119.6 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.3(6) . . ?
C21 C20 H20 119.8 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 C39 120.1(6) . . ?
C37 C38 H38 120.0 . . ?
C99 C98 H98 119.1 . . ?
C97 C98 C99 121.8(6) . . ?
C97 C98 H98 119.1 . . ?
C16 C17 C18 120.1(6) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
N008 C115 N00C 124.7(6) . . ?
N008 C115 C116 118.2(5) . . ?
N00C C115 C116 117.1(6) . . ?
C5 C6 C7 120.4(6) . . ?
C1 C6 C7 121.1(6) . . ?
C1 C6 C5 118.5(6) . . ?
C121 C116 C115 120.3(6) . . ?
C117 C116 C115 121.1(6) . . ?
C117 C116 C121 118.6(6) . . ?
C107 C93 H93 120.7 . . ?
C94 C93 C107 118.7(6) . . ?
C94 C93 H93 120.7 . . ?
C75 C76 H76 120.7 . . ?
C72 C76 C75 118.6(6) . . ?
C72 C76 H76 120.7 . . ?
C16 C21 H21 119.5 . . ?
C20 C21 C16 120.9(6) . . ?
C20 C21 H21 119.5 . . ?
C41 C42 H42 120.8 . . ?
C43 C42 C41 118.5(6) . . ?
C43 C42 H42 120.8 . . ?
C33 C32 H32 121.4 . . ?
C31 C32 C33 117.3(6) . . ?
C31 C32 H32 121.4 . . ?
C86 C81 H81 120.1 . . ?
C82 C81 C86 119.8(6) . . ?
C82 C81 H81 120.1 . . ?
C36 C37 C38 119.1(6) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.6(6) . . ?
C24 C23 H23 119.2 . . ?
C92 C94 H94 119.7 . . ?
C93 C94 C92 120.6(6) . . ?
C93 C94 H94 119.7 . . ?
C124 C123 C122 120.7(6) . . ?
C128 C123 C122 120.9(6) . . ?
C128 C123 C124 118.4(6) . . ?
N00B C8 C10 117.5(5) . . ?
N00E C8 N00B 124.8(6) . . ?
N00E C8 C10 117.7(6) . . ?
C42 C43 H43 118.3 . . ?
C42 C43 C44 123.4(6) . . ?
C44 C43 H43 118.3 . . ?
C59 C60 H60 119.8 . . ?
C59 C60 C61 120.3(7) . . ?
C61 C60 H60 119.8 . . ?
C43 C44 C47 120.5(6) . . ?
C45 C44 C43 117.6(6) . . ?
C45 C44 C47 121.8(6) . . ?
C96 C97 H97 119.8 . . ?
C98 C97 C96 120.4(5) . . ?
C98 C97 H97 119.8 . . ?
C46 C45 H45 119.8 . . ?
C44 C45 C46 120.3(6) . . ?
C44 C45 H45 119.8 . . ?
C26 C25 H25 120.8 . . ?
C24 C25 C26 118.4(6) . . ?
C24 C25 H25 120.8 . . ?
C85 C84 H84 120.0 . . ?
C83 C84 C85 120.0(7) . . ?
C83 C84 H84 120.0 . . ?
C108 C113 H113 119.6 . . ?
C108 C113 C112 120.9(6) . . ?
C112 C113 H113 119.6 . . ?
C111 C112 C113 119.8(6) . . ?
C111 C112 H112 120.1 . . ?
C113 C112 H112 120.1 . . ?
C23 C24 C25 120.8(6) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C70 C69 H69 119.5 . . ?
C70 C69 C68 120.9(7) . . ?
C68 C69 H69 119.5 . . ?
C6 C5 H5 119.9 . . ?
C6 C5 C4 120.2(7) . . ?
C4 C5 H5 119.9 . . ?
C69 C68 H68 120.1 . . ?
C67 C68 C69 119.8(7) . . ?
C67 C68 H68 120.1 . . ?
C70 C65 H65 119.5 . . ?
C66 C65 C70 120.9(7) . . ?
C66 C65 H65 119.5 . . ?
C59 C64 H64 120.0 . . ?
C63 C64 C59 120.0(7) . . ?
C63 C64 H64 120.0 . . ?
C32 C31 H31 119.3 . . ?
C30 C31 C32 121.4(6) . . ?
C30 C31 H31 119.3 . . ?
C11 C10 C8 120.4(6) . . ?
C03P C10 C8 121.6(6) . . ?
C03P C10 C11 118.0(7) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.2(6) . . ?
C30 C29 H29 120.4 . . ?
C48 C47 C44 121.5(6) . . ?
C48 C47 C52 118.7(6) . . ?
C52 C47 C44 119.8(7) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 C31 120.8(6) . . ?
C29 C30 H30 119.6 . . ?
C81 C82 H82 119.5 . . ?
C83 C82 C81 120.9(7) . . ?
C83 C82 H82 119.5 . . ?
C47 C48 H48 119.7 . . ?
C47 C48 C49 120.7(8) . . ?
C49 C48 H48 119.7 . . ?
C68 C67 H67 119.9 . . ?
C66 C67 C68 120.1(6) . . ?
C66 C67 H67 119.9 . . ?
C84 C83 H83 119.8 . . ?
C82 C83 C84 120.5(6) . . ?
C82 C83 H83 119.8 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.5(7) . . ?
C12 C11 H11 119.7 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 C65 120.0(7) . . ?
C67 C66 H66 120.0 . . ?
C60 C61 H61 120.1 . . ?
C62 C61 C60 119.8(8) . . ?
C62 C61 H61 120.1 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(7) . . ?
C13 C12 H12 119.7 . . ?
C123 C124 H124 119.4 . . ?
C125 C124 C123 121.3(7) . . ?
C125 C124 H124 119.4 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0(7) . . ?
C3 C4 H4 120.0 . . ?
C116 C121 H121 120.3 . . ?
C120 C121 C116 119.3(7) . . ?
C120 C121 H121 120.3 . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.7(9) . . ?
C50 C49 H49 120.2 . . ?
Cl00 C131 Cl2 105.7(5) . . ?
Cl00 C131 H13A 110.6 . . ?
Cl00 C131 H13B 110.6 . . ?
Cl2 C131 H13A 110.6 . . ?
Cl2 C131 H13B 110.6 . . ?
H13A C131 H13B 108.7 . . ?
C116 C117 H117 119.5 . . ?
C118 C117 C116 121.0(7) . . ?
C118 C117 H117 119.5 . . ?
C123 C128 H128 119.7 . . ?
C127 C128 C123 120.6(7) . . ?
C127 C128 H128 119.7 . . ?
C47 C52 H52 119.8 . . ?
C51 C52 C47 120.3(8) . . ?
C51 C52 H52 119.8 . . ?
C64 C63 H63 119.5 . . ?
C62 C63 C64 121.0(7) . . ?
C62 C63 H63 119.5 . . ?
C6 C1 H1 119.5 . . ?
C2 C1 C6 121.1(7) . . ?
C2 C1 H1 119.5 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.4(7) . . ?
C2 C3 H3 120.3 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.3(7) . . ?
C63 C62 H62 119.8 . . ?
C120 C119 H119 120.4 . . ?
C120 C119 C118 119.2(7) . . ?
C118 C119 H119 120.4 . . ?
C10 C03P H03P 119.9 . . ?
C14 C03P C10 120.2(7) . . ?
C14 C03P H03P 119.9 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.1(7) . . ?
C14 C13 H13 120.4 . . ?
C121 C120 H120 119.3 . . ?
C119 C120 C121 121.3(7) . . ?
C119 C120 H120 119.3 . . ?
C117 C118 C119 120.6(7) . . ?
C117 C118 H118 119.7 . . ?
C119 C118 H118 119.7 . . ?
C52 C51 H51 119.9 . . ?
C50 C51 C52 120.2(8) . . ?
C50 C51 H51 119.9 . . ?
C49 C50 H50 119.7 . . ?
C51 C50 C49 120.5(7) . . ?
C51 C50 H50 119.7 . . ?
C124 C125 H125 120.6 . . ?
C124 C125 C126 118.7(8) . . ?
C126 C125 H125 120.6 . . ?
C125 C126 H126 119.9 . . ?
C127 C126 C125 120.3(7) . . ?
C127 C126 H126 119.9 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(8) . . ?
C3 C2 H2 119.6 . . ?
C128 C127 H127 119.7 . . ?
C126 C127 C128 120.7(7) . . ?
C126 C127 H127 119.7 . . ?
C03P C14 H14 119.2 . . ?
C13 C14 C03P 121.5(7) . . ?
C13 C14 H14 119.2 . . ?
Cl1 C130 ClL5 118.0(10) . . ?
Cl1 C130 H13C 107.8 . . ?
Cl1 C130 H13D 107.8 . . ?
ClL5 C130 H13C 107.8 . . ?
ClL5 C130 H13D 107.8 . . ?
H13C C130 H13D 107.1 . . ?
ClL3 C129 H12A 108.9 . . ?
ClL3 C129 H12B 108.9 . . ?
ClL4 C129 ClL3 113.5(8) . . ?
ClL4 C129 H12A 108.9 . . ?
ClL4 C129 H12B 108.9 . . ?
H12A C129 H12B 107.7 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
