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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TPA-PPI-NPBI
_database_code_depnum_ccdc_archive 'CCDC 1948950'
loop_
_audit_author_name
_audit_author_address
'Jie-Ji Zhu'
;Shantou University
China
;
_audit_update_record             
;
2019-08-23 deposited with the CCDC.	2020-02-03 downloaded from the CCDC.
;
_audit_creation_date             2019-08-22
_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         '2(C64 H43 N5), C H2 Cl2'
_chemical_formula_sum            'C129 H88 Cl2 N10'
_chemical_formula_weight         1848.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         ' C H N'
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      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                   10.5742(4)
_cell_length_b                   19.4388(7)
_cell_length_c                   27.0328(8)
_cell_angle_alpha                109.760(3)
_cell_angle_beta                 93.942(3)
_cell_angle_gamma                102.687(3)
_cell_volume                     5039.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8886
_cell_measurement_temperature    296.9(2)
_cell_measurement_theta_max      64.7930
_cell_measurement_theta_min      12.2230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.922
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            35492
_diffrn_reflns_point_group_measured_fraction_full 0.922
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        66.215
_diffrn_reflns_theta_max         66.215
_diffrn_reflns_theta_min         12.137
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.9(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     62.00  89.00   0.50   16.00    --   77.80 -30.00   0.00   54
  2  ω    -10.00 107.00   0.50   16.00    --   77.80 -82.00-180.00  234
  3  ω    -12.00 101.00   0.50   16.00    --   77.80 -61.00 -60.00  226
  4  ω    -11.00 107.00   0.50   16.00    --   77.80 -82.00  60.00  236
  5  ω    -12.00 101.00   0.50   16.00    --   77.80 -61.00-180.00  226
  6  ω    -11.00 107.00   0.50   16.00    --   77.80 -82.00 -60.00  236
  7  ω    -12.00 101.00   0.50   16.00    --   77.80 -61.00  60.00  226
  8  ω     61.00 109.00   0.50   16.00    --   77.80  30.00 -60.00   96
  9  ω    126.00 167.00   0.50   16.00    --   77.80  30.00 -60.00   82
 10  ω    -12.00  45.00   0.50   16.00    --   77.80 -30.00   0.00  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0654145000
_diffrn_orient_matrix_UB_12      0.0556333000
_diffrn_orient_matrix_UB_13      -0.0143372000
_diffrn_orient_matrix_UB_21      0.0322596000
_diffrn_orient_matrix_UB_22      0.0538083000
_diffrn_orient_matrix_UB_23      0.0586743000
_diffrn_orient_matrix_UB_31      0.1324242000
_diffrn_orient_matrix_UB_32      0.0401189000
_diffrn_orient_matrix_UB_33      -0.0104757000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9810
_reflns_number_total             16306
_reflns_odcompleteness_completeness 97.25
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0080(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1298
_refine_ls_number_reflns         16306
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0853
_refine_ls_restrained_S_all      1.040
_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)+(0.1913P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2442
_refine_ls_wR_factor_ref         0.2838
_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 body (RIGU) restrains
 C130, Cl2, Cl4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C129, Cl1, Cl3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Fixed Sof: Cl1(0.5) Cl2(0.5) Cl3(0.5) Cl4(0.5) C129(0.5) H12A(0.5) H12B(0.5)
 C130(0.5) H13A(0.5) H13B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C129(H12A,H12B), C130(H13A,H13B)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C12(H12), C15(H15), C18(H18), C21(H21), C24(H24), C26(H26), C28(H28),
 C29(H29), C30(H30), C33(H33), C34(H34), C38(H38), C40(H40), C42(H42), C44(H44),
  C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51),
 C52(H52), C53(H53), C55(H55), C57(H57), C59(H59), C61(H61), C63(H63), C65(H65),
  C66(H66), C68(H68), C69(H69), C71(H71), C72(H72), C74(H74), C75(H75),
 C76(H76), C77(H77), C79(H79), C80(H80), C82(H82), C84(H84), C86(H86), C87(H87),
  C88(H88), C89(H89), C90(H90), C92(H92), C93(H93), C94(H94), C95(H95),
 C96(H96), C97(H97), C98(H98), C99(H99), C100(H100), C101(H101), C102(H102),
 C103(H103), C104(H104), C105(H105), C106(H106), C107(H107), C108(H108),
 C109(H109), C110(H110), C111(H111), C112(H112), C113(H113), C114(H114),
 C115(H115), C116(H116), C117(H117), C118(H118), C119(H119), C120(H120),
 C121(H121), C122(H122), C123(H123), C124(H124), C125(H125), C126(H126),
 C127(H127), C128(H128)
;
_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
N1 N 0.2399(2) 0.26295(13) 0.77801(9) 0.0684(6) Uani 1 1 d . . . . .
N2 N 1.2650(2) 0.76017(14) 0.78187(10) 0.0717(7) Uani 1 1 d . . . . .
N3 N 0.0809(2) 0.21822(13) 0.81797(9) 0.0666(6) Uani 1 1 d . . . . .
N4 N 1.0947(2) 0.70487(13) 0.81206(10) 0.0686(6) Uani 1 1 d . . . . .
N5 N -0.8301(3) -0.03311(14) 0.83018(13) 0.0843(8) Uani 1 1 d . . . . .
N6 N -1.0277(3) -0.09394(16) 0.84015(15) 0.0969(10) Uani 1 1 d . . . . .
C1 C 1.2002(3) 0.73284(15) 0.85323(12) 0.0645(7) Uani 1 1 d . . . . .
C2 C 1.3024(3) 0.76594(15) 0.83327(12) 0.0642(7) Uani 1 1 d . . . . .
Cl1 Cl 1.2538(4) 0.60089(17) 0.46773(13) 0.1632(12) Uani 0.5 1 d . U P . .
N7 N 0.1566(2) 0.45797(15) 0.79416(12) 0.0818(8) Uani 1 1 d . . . . .
C3 C 0.1953(3) 0.24726(16) 0.85516(11) 0.0649(7) Uani 1 1 d . . . . .
C4 C 0.1137(3) 0.22970(16) 0.77228(12) 0.0665(7) Uani 1 1 d . . . . .
N8 N -0.3791(3) 0.08362(16) 0.40695(11) 0.0919(9) Uani 1 1 d . . . . .
C5 C -0.1439(3) 0.22316(16) 0.83083(11) 0.0656(7) Uani 1 1 d . . . . .
H5 H -0.125226 0.271901 0.830279 0.079 Uiso 1 1 calc R . . . .
C6 C -0.4347(3) 0.07645(15) 0.83927(12) 0.0666(7) Uani 1 1 d . . . . .
C7 C 0.2208(3) 0.25617(17) 0.91008(12) 0.0680(7) Uani 1 1 d . . . . .
C8 C 1.4308(3) 0.79986(16) 0.86398(12) 0.0671(7) Uani 1 1 d . . . . .
N9 N -0.0368(3) 0.39950(16) 0.80856(15) 0.0967(10) Uani 1 1 d . . . . .
C9 C 1.1400(3) 0.72358(17) 0.77047(12) 0.0719(8) Uani 1 1 d . . . . .
C10 C 0.5589(3) 0.56553(16) 0.81222(13) 0.0707(8) Uani 1 1 d . . . . .
C11 C 0.6998(3) 0.60252(16) 0.81538(13) 0.0695(8) Uani 1 1 d . . . . .
C12 C 0.5225(3) 0.33167(17) 0.82646(13) 0.0740(8) Uani 1 1 d . . . . .
H12 H 0.501741 0.324563 0.790785 0.089 Uiso 1 1 calc R . . . .
C13 C -0.0481(3) 0.18470(16) 0.82594(11) 0.0649(7) Uani 1 1 d . . . . .
C14 C -0.2977(3) 0.11519(15) 0.83706(11) 0.0651(7) Uani 1 1 d . . . . .
C15 C -0.2685(3) 0.18876(16) 0.83660(12) 0.0681(7) Uani 1 1 d . . . . .
H15 H -0.333417 0.214798 0.840204 0.082 Uiso 1 1 calc R . . . .
C16 C 0.4243(3) 0.30776(15) 0.85394(12) 0.0644(7) Uani 1 1 d . . . . .
C17 C 1.4472(3) 0.80244(17) 0.91663(12) 0.0710(8) Uani 1 1 d . . . . .
C18 C 0.8699(3) 0.71295(16) 0.82219(13) 0.0714(8) Uani 1 1 d . . . . .
H18 H 0.895444 0.764090 0.827262 0.086 Uiso 1 1 calc R . . . .
C19 C 1.3363(3) 0.76838(17) 0.93802(12) 0.0718(8) Uani 1 1 d . . . . .
C20 C 0.2905(3) 0.27397(16) 0.82918(11) 0.0644(7) Uani 1 1 d . . . . .
C21 C -0.1982(3) 0.07887(17) 0.83322(14) 0.0749(8) Uani 1 1 d . . . . .
H21 H -0.215328 0.030639 0.834690 0.090 Uiso 1 1 calc R . . . .
C22 C 0.9605(3) 0.67049(17) 0.81386(13) 0.0716(8) Uani 1 1 d . . . . .
C23 C 1.2114(3) 0.73277(16) 0.90602(12) 0.0690(8) Uani 1 1 d . . . . .
C24 C -0.0746(3) 0.11228(17) 0.82729(14) 0.0773(9) Uani 1 1 d . . . . .
H24 H -0.009259 0.086629 0.824207 0.093 Uiso 1 1 calc R . . . .
C25 C 0.0269(3) 0.20801(17) 0.72174(11) 0.0683(8) Uani 1 1 d . . . . .
C26 C 0.3784(3) 0.45404(17) 0.77887(14) 0.0789(9) Uani 1 1 d . . . . .
H26 H 0.347780 0.402213 0.760190 0.095 Uiso 1 1 calc R . . . .
C27 C 0.3512(3) 0.29285(17) 0.93648(13) 0.0725(8) Uani 1 1 d . . . . .
C28 C 0.5085(3) 0.48887(16) 0.78397(14) 0.0781(9) Uani 1 1 d . . . . .
H28 H 0.564584 0.460251 0.768013 0.094 Uiso 1 1 calc R . . . .
N10 N 0.6062(4) 0.60882(19) 0.41897(13) 0.1116(11) Uani 1 1 d . . . . .
C29 C -0.6122(3) -0.03695(17) 0.81022(15) 0.0840(10) Uani 1 1 d . . . . .
H29 H -0.643232 -0.088787 0.791688 0.101 Uiso 1 1 calc R . . . .
C30 C 0.7409(3) 0.67913(16) 0.82297(13) 0.0749(8) Uani 1 1 d . . . . .
H30 H 0.680268 0.708080 0.828674 0.090 Uiso 1 1 calc R . . . .
C31 C 0.4549(3) 0.31816(16) 0.90771(12) 0.0688(7) Uani 1 1 d . . . . .
C32 C -0.6942(3) 0.00386(17) 0.83652(14) 0.0770(9) Uani 1 1 d . . . . .
C33 C -0.4837(3) -0.00052(16) 0.81151(14) 0.0770(9) Uani 1 1 d . . . . .
H33 H -0.428844 -0.028235 0.793362 0.092 Uiso 1 1 calc R . . . .
C34 C 1.5380(3) 0.83141(17) 0.84322(14) 0.0768(8) Uani 1 1 d . . . . .
H34 H 1.526678 0.829370 0.808281 0.092 Uiso 1 1 calc R . . . .
C35 C -0.3799(4) 0.01413(19) 0.36811(13) 0.0821(9) Uani 1 1 d . . . . .
C36 C 1.0572(3) 0.70585(18) 0.71935(13) 0.0756(8) Uani 1 1 d . . . . .
C37 C -0.9018(3) -0.06396(18) 0.86251(18) 0.0902(11) Uani 1 1 d . . . . .
C38 C 0.1267(3) 0.2333(2) 0.93976(14) 0.0835(9) Uani 1 1 d . . . . .
H38 H 0.040659 0.209077 0.923068 0.100 Uiso 1 1 calc R . . . .
C39 C 0.2936(3) 0.49449(17) 0.80085(14) 0.0774(9) Uani 1 1 d . . . . .
C40 C 1.0608(4) 0.76111(19) 0.69818(14) 0.0842(9) Uani 1 1 d . . . . .
H40 H 1.113996 0.809589 0.716697 0.101 Uiso 1 1 calc R . . . .
C41 C -0.1913(3) 0.14774(19) 0.56561(13) 0.0785(9) Uani 1 1 d . . . . .
C42 C -0.2403(4) 0.1780(2) 0.48768(14) 0.0867(10) Uani 1 1 d . . . . .
H42 H -0.230138 0.213324 0.471164 0.104 Uiso 1 1 calc R . . . .
C43 C 0.0870(3) 0.43341(18) 0.82938(16) 0.0823(10) Uani 1 1 d . . . . .
C44 C 0.0686(3) 0.24354(19) 0.68736(13) 0.0792(9) Uani 1 1 d . . . . .
H44 H 0.146312 0.281750 0.698088 0.095 Uiso 1 1 calc R . . . .
C45 C 0.6490(3) 0.36550(18) 0.85226(15) 0.0814(9) Uani 1 1 d . . . . .
H45 H 0.714428 0.380675 0.834022 0.098 Uiso 1 1 calc R . . . .
C46 C 0.9233(3) 0.59517(18) 0.80792(16) 0.0870(10) Uani 1 1 d . . . . .
H46 H 0.984827 0.566810 0.803295 0.104 Uiso 1 1 calc R . . . .
C47 C 0.7945(3) 0.56218(17) 0.80889(16) 0.0854(10) Uani 1 1 d . . . . .
H47 H 0.770356 0.511467 0.805081 0.102 Uiso 1 1 calc R . . . .
C48 C -0.5186(3) 0.11603(16) 0.86563(13) 0.0743(8) Uani 1 1 d . . . . .
H48 H -0.487687 0.167778 0.884542 0.089 Uiso 1 1 calc R . . . .
C49 C -0.1784(4) 0.1990(2) 0.53887(14) 0.0859(10) Uani 1 1 d . . . . .
H49 H -0.126781 0.248194 0.556211 0.103 Uiso 1 1 calc R . . . .
Cl2 Cl -1.1709(5) -0.1165(2) 0.45965(15) 0.1967(15) Uani 0.5 1 d . U P . .
C50 C -0.2722(4) 0.0755(2) 0.53781(14) 0.0881(10) Uani 1 1 d . . . . .
H50 H -0.285387 0.040308 0.554473 0.106 Uiso 1 1 calc R . . . .
C51 C 0.3794(4) 0.3063(2) 0.99102(14) 0.0857(9) Uani 1 1 d . . . . .
H51 H 0.464107 0.331658 1.008954 0.103 Uiso 1 1 calc R . . . .
C52 C 0.5846(3) 0.35350(18) 0.93250(14) 0.0813(9) Uani 1 1 d . . . . .
H52 H 0.607326 0.361237 0.968178 0.098 Uiso 1 1 calc R . . . .
C53 C -0.6486(3) 0.08010(17) 0.86447(14) 0.0820(9) Uani 1 1 d . . . . .
H53 H -0.703982 0.107527 0.882478 0.098 Uiso 1 1 calc R . . . .
C54 C -0.1182(3) 0.16935(18) 0.61983(12) 0.0768(8) Uani 1 1 d . . . . .
C55 C -0.0009(3) 0.22450(19) 0.63771(14) 0.0855(10) Uani 1 1 d . . . . .
H55 H 0.032056 0.249417 0.615558 0.103 Uiso 1 1 calc R . . . .
C56 C 0.9071(3) 0.67578(18) 0.62148(13) 0.0789(9) Uani 1 1 d . . . . .
C57 C 1.1090(3) 0.7014(2) 0.92875(15) 0.0890(10) Uani 1 1 d . . . . .
H57 H 1.026414 0.677432 0.908345 0.107 Uiso 1 1 calc R . . . .
C58 C -1.0393(3) -0.08231(19) 0.79273(18) 0.0914(11) Uani 1 1 d . . . . .
C59 C 1.6580(3) 0.8649(2) 0.87421(17) 0.0897(10) Uani 1 1 d . . . . .
H59 H 1.728783 0.885340 0.860418 0.108 Uiso 1 1 calc R . . . .
C60 C -0.8513(4) -0.06359(18) 0.91451(17) 0.0884(10) Uani 1 1 d . . . . .
C61 C -0.1605(3) 0.1333(2) 0.65477(14) 0.0958(12) Uani 1 1 d . . . . .
H61 H -0.239109 0.095836 0.644208 0.115 Uiso 1 1 calc R . . . .
C62 C -0.9162(4) -0.04473(19) 0.78556(18) 0.0901(11) Uani 1 1 d . . . . .
C63 C 0.8646(4) 0.6997(2) 0.53669(15) 0.0951(11) Uani 1 1 d . . . . .
H63 H 0.941002 0.738898 0.548426 0.114 Uiso 1 1 calc R . . . .
C64 C 0.1415(4) 0.44311(19) 0.88335(16) 0.0896(10) Uani 1 1 d . . . . .
C65 C -0.0909(3) 0.1511(2) 0.70386(13) 0.0911(11) Uani 1 1 d . . . . .
H65 H -0.122077 0.125036 0.725612 0.109 Uiso 1 1 calc R . . . .
C66 C -0.7228(4) -0.0530(2) 0.9328(2) 0.1019(12) Uani 1 1 d . . . . .
H66 H -0.659283 -0.044623 0.911887 0.122 Uiso 1 1 calc R . . . .
C67 C -0.4320(4) 0.1357(2) 0.39137(13) 0.0837(9) Uani 1 1 d . . . . .
C68 C 0.9779(4) 0.63392(18) 0.69036(15) 0.0929(11) Uani 1 1 d . . . . .
H68 H 0.974209 0.595270 0.703602 0.112 Uiso 1 1 calc R . . . .
C69 C 1.5723(3) 0.8377(2) 0.94661(15) 0.0873(10) Uani 1 1 d . . . . .
H69 H 1.586185 0.840293 0.981608 0.105 Uiso 1 1 calc R . . . .
C70 C -0.3174(3) 0.1054(2) 0.46022(13) 0.0819(9) Uani 1 1 d . . . . .
C71 C 0.9874(4) 0.74602(19) 0.65034(14) 0.0871(10) Uani 1 1 d . . . . .
H71 H 0.992099 0.784625 0.636995 0.104 Uiso 1 1 calc R . . . .
C72 C 0.6784(3) 0.3769(2) 0.90533(16) 0.0900(10) Uani 1 1 d . . . . .
H72 H 0.763790 0.400889 0.922919 0.108 Uiso 1 1 calc R . . . .
C73 C 0.8266(3) 0.6592(2) 0.56893(14) 0.0835(9) Uani 1 1 d . . . . .
C74 C 0.3404(3) 0.57098(19) 0.83123(18) 0.0979(12) Uani 1 1 d . . . . .
H74 H 0.283886 0.598857 0.847745 0.117 Uiso 1 1 calc R . . . .
C75 C 0.4738(3) 0.60537(18) 0.83659(17) 0.0925(11) Uani 1 1 d . . . . .
H75 H 0.505764 0.656522 0.857159 0.111 Uiso 1 1 calc R . . . .
C76 C 0.1591(4) 0.2461(2) 0.99275(15) 0.0934(11) Uani 1 1 d . . . . .
H76 H 0.095662 0.229634 1.011330 0.112 Uiso 1 1 calc R . . . .
C77 C 1.3492(4) 0.7722(2) 0.99097(14) 0.0913(10) Uani 1 1 d . . . . .
H77 H 1.429748 0.797190 1.012766 0.110 Uiso 1 1 calc R . . . .
C78 C 0.0700(3) 0.43689(19) 0.74796(17) 0.0859(10) Uani 1 1 d . . . . .
C79 C 1.6740(3) 0.8683(2) 0.92620(19) 0.0982(11) Uani 1 1 d . . . . .
H79 H 1.755534 0.891890 0.947475 0.118 Uiso 1 1 calc R . . . .
C80 C -0.3331(4) 0.0546(2) 0.48637(14) 0.0943(11) Uani 1 1 d . . . . .
H80 H -0.385695 0.005699 0.468904 0.113 Uiso 1 1 calc R . . . .
C81 C -0.0504(3) 0.4008(2) 0.75806(19) 0.0918(11) Uani 1 1 d . . . . .
C82 C -0.5236(4) 0.1671(2) 0.41770(16) 0.0999(11) Uani 1 1 d . . . . .
H82 H -0.551599 0.154262 0.446041 0.120 Uiso 1 1 calc R . . . .
C83 C 0.5719(5) 0.5342(3) 0.38242(16) 0.1064(13) Uani 1 1 d . . . . .
C84 C 0.7939(4) 0.6842(2) 0.48829(15) 0.0975(11) Uani 1 1 d . . . . .
H84 H 0.822849 0.712590 0.467710 0.117 Uiso 1 1 calc R . . . .
C85 C 0.5745(4) 0.6670(2) 0.40472(15) 0.0953(11) Uani 1 1 d . . . . .
C86 C -0.4858(4) -0.0234(2) 0.32799(15) 0.1015(12) Uani 1 1 d . . . . .
H86 H -0.557801 -0.003422 0.327231 0.122 Uiso 1 1 calc R . . . .
C87 C 0.2851(4) 0.2831(2) 1.01834(15) 0.0973(11) Uani 1 1 d . . . . .
H87 H 0.306418 0.292310 1.054360 0.117 Uiso 1 1 calc R . . . .
C88 C 0.2730(4) 0.4561(2) 0.90152(18) 0.1010(11) Uani 1 1 d . . . . .
H88 H 0.334703 0.460897 0.879186 0.121 Uiso 1 1 calc R . . . .
C89 C 0.7104(4) 0.6025(2) 0.55032(15) 0.1020(12) Uani 1 1 d . . . . .
H89 H 0.680382 0.574936 0.571274 0.122 Uiso 1 1 calc R . . . .
C90 C -0.2749(4) -0.0177(2) 0.36900(17) 0.1001(11) Uani 1 1 d . . . . .
H90 H -0.202661 0.005907 0.395809 0.120 Uiso 1 1 calc R . . . .
C91 C 0.6799(4) 0.6268(2) 0.46970(14) 0.0942(11) Uani 1 1 d . . . . .
C92 C 0.9047(4) 0.6194(2) 0.64212(15) 0.1014(12) Uani 1 1 d . . . . .
H92 H 0.852572 0.570780 0.623042 0.122 Uiso 1 1 calc R . . . .
C93 C 0.5642(5) 0.7279(3) 0.34218(18) 0.1198(15) Uani 1 1 d . . . . .
H93 H 0.579118 0.730456 0.309271 0.144 Uiso 1 1 calc R . . . .
C94 C -0.3926(4) 0.1554(2) 0.34852(16) 0.1031(12) Uani 1 1 d . . . . .
H94 H -0.329942 0.135144 0.330313 0.124 Uiso 1 1 calc R . . . .
Cl3 Cl 1.1707(5) 0.6362(3) 0.56625(18) 0.226(2) Uani 0.5 1 d . U P . .
Cl4 Cl -1.1165(5) -0.0809(3) 0.56664(19) 0.233(2) Uani 0.5 1 d . U P . .
C95 C 0.0851(4) 0.4470(2) 0.7013(2) 0.1071(12) Uani 1 1 d . . . . .
H95 H 0.165793 0.470735 0.695205 0.129 Uiso 1 1 calc R . . . .
C96 C 1.1287(4) 0.7055(2) 0.98058(17) 0.0994(12) Uani 1 1 d . . . . .
H96 H 1.059676 0.684156 0.994756 0.119 Uiso 1 1 calc R . . . .
C97 C 0.5948(5) 0.6714(2) 0.35574(16) 0.1113(13) Uani 1 1 d . . . . .
H97 H 0.629394 0.635821 0.332090 0.134 Uiso 1 1 calc R . . . .
C98 C 0.5121(5) 0.7807(3) 0.3755(2) 0.1202(15) Uani 1 1 d . . . . .
H98 H 0.488827 0.817591 0.364899 0.144 Uiso 1 1 calc R . . . .
C99 C 0.5248(4) 0.7206(3) 0.43887(17) 0.1130(14) Uani 1 1 d . . . . .
H99 H 0.510794 0.718335 0.471951 0.136 Uiso 1 1 calc R . . . .
C100 C -0.8979(4) -0.0249(2) 0.7426(2) 0.1072(13) Uani 1 1 d . . . . .
H100 H -0.815688 0.000060 0.738715 0.129 Uiso 1 1 calc R . . . .
C101 C -0.4466(6) 0.2046(3) 0.3335(2) 0.1206(15) Uani 1 1 d . . . . .
H101 H -0.420670 0.216951 0.304692 0.145 Uiso 1 1 calc R . . . .
C102 C -0.2811(6) -0.0864(3) 0.3284(2) 0.1218(16) Uani 1 1 d . . . . .
H102 H -0.211822 -0.108664 0.328828 0.146 Uiso 1 1 calc R . . . .
C103 C 1.2491(4) 0.7409(3) 1.01147(17) 0.0999(11) Uani 1 1 d . . . . .
H103 H 1.261999 0.743343 1.046470 0.120 Uiso 1 1 calc R . . . .
C104 C 0.6390(4) 0.5864(2) 0.50183(16) 0.1126(14) Uani 1 1 d . . . . .
H104 H 0.561770 0.547771 0.490228 0.135 Uiso 1 1 calc R . . . .
C105 C 0.4488(5) 0.5025(3) 0.35094(18) 0.1305(18) Uani 1 1 d . . . . .
H105 H 0.386996 0.530596 0.354690 0.157 Uiso 1 1 calc R . . . .
C106 C -0.4845(7) -0.0907(3) 0.28901(18) 0.1260(18) Uani 1 1 d . . . . .
H106 H -0.556353 -0.115235 0.262094 0.151 Uiso 1 1 calc R . . . .
C107 C 0.3129(6) 0.4621(3) 0.9530(2) 0.1228(15) Uani 1 1 d . . . . .
H107 H 0.401835 0.471860 0.965067 0.147 Uiso 1 1 calc R . . . .
C108 C 0.6611(6) 0.4909(3) 0.3769(2) 0.1284(17) Uani 1 1 d . . . . .
H108 H 0.742828 0.510616 0.398282 0.154 Uiso 1 1 calc R . . . .
C109 C -0.5372(6) 0.2356(3) 0.3597(2) 0.1233(15) Uani 1 1 d . . . . .
H109 H -0.573470 0.268625 0.348858 0.148 Uiso 1 1 calc R . . . .
C110 C -0.5747(5) 0.2177(3) 0.4025(2) 0.1181(14) Uani 1 1 d . . . . .
H110 H -0.634848 0.239845 0.421298 0.142 Uiso 1 1 calc R . . . .
C111 C -0.1602(4) 0.3727(2) 0.7184(2) 0.1145(15) Uani 1 1 d . . . . .
H111 H -0.240612 0.347544 0.723785 0.137 Uiso 1 1 calc R . . . .
C112 C -1.1471(4) -0.1019(2) 0.7538(2) 0.1125(14) Uani 1 1 d . . . . .
H112 H -1.228857 -0.128147 0.757179 0.135 Uiso 1 1 calc R . . . .
C113 C -0.7768(6) -0.0668(2) 1.0134(2) 0.1220(15) Uani 1 1 d . . . . .
H113 H -0.751384 -0.067866 1.046716 0.146 Uiso 1 1 calc R . . . .
C114 C -0.9399(5) -0.0769(3) 0.9465(3) 0.1340(18) Uani 1 1 d . . . . .
H114 H -1.028591 -0.086083 0.934324 0.161 Uiso 1 1 calc R . . . .
C115 C -0.3848(8) -0.1218(3) 0.2884(2) 0.1291(19) Uani 1 1 d . . . . .
H115 H -0.385716 -0.166840 0.261284 0.155 Uiso 1 1 calc R . . . .
C116 C -0.6860(5) -0.0547(2) 0.9823(2) 0.1132(13) Uani 1 1 d . . . . .
H116 H -0.597849 -0.047391 0.994336 0.136 Uiso 1 1 calc R . . . .
C117 C -0.1453(5) 0.3833(3) 0.6715(3) 0.1277(16) Uani 1 1 d . . . . .
H117 H -0.217562 0.365079 0.644744 0.153 Uiso 1 1 calc R . . . .
C118 C 0.4946(5) 0.7788(3) 0.42466(19) 0.1221(15) Uani 1 1 d . . . . .
H118 H 0.463046 0.815813 0.448471 0.146 Uiso 1 1 calc R . . . .
C119 C -1.1310(5) -0.0818(3) 0.7103(2) 0.1226(15) Uani 1 1 d . . . . .
H119 H -1.202791 -0.093625 0.684312 0.147 Uiso 1 1 calc R . . . .
C120 C -0.9035(6) -0.0773(3) 0.9958(3) 0.147(2) Uani 1 1 d . . . . .
H120 H -0.966618 -0.084828 1.017039 0.176 Uiso 1 1 calc R . . . .
C121 C 0.2256(9) 0.4540(3) 0.9861(2) 0.135(2) Uani 1 1 d . . . . .
H121 H 0.254081 0.458252 1.020556 0.162 Uiso 1 1 calc R . . . .
C122 C 0.0559(5) 0.4343(3) 0.9178(2) 0.1312(17) Uani 1 1 d . . . . .
H122 H -0.033500 0.424082 0.906406 0.157 Uiso 1 1 calc R . . . .
C123 C -0.0283(6) 0.4196(3) 0.6625(2) 0.1266(15) Uani 1 1 d . . . . .
H123 H -0.023249 0.426463 0.630232 0.152 Uiso 1 1 calc R . . . .
C124 C -1.0078(6) -0.0437(3) 0.7046(2) 0.1279(15) Uani 1 1 d . . . . .
H124 H -0.998998 -0.030638 0.674705 0.153 Uiso 1 1 calc R . . . .
C125 C 0.4182(9) 0.4301(4) 0.3146(2) 0.169(3) Uani 1 1 d . . . . .
H125 H 0.335665 0.409487 0.293803 0.202 Uiso 1 1 calc R . . . .
C126 C 0.0972(8) 0.4398(3) 0.9687(3) 0.147(2) Uani 1 1 d . . . . .
H126 H 0.036173 0.433771 0.991072 0.177 Uiso 1 1 calc R . . . .
C127 C 0.5069(14) 0.3882(4) 0.3085(3) 0.196(4) Uani 1 1 d . . . . .
H127 H 0.485205 0.339323 0.283288 0.235 Uiso 1 1 calc R . . . .
C128 C 0.6288(9) 0.4178(4) 0.3394(3) 0.162(2) Uani 1 1 d . . . . .
H128 H 0.689459 0.388858 0.335157 0.195 Uiso 1 1 calc R . . . .
C129 C 1.2813(11) 0.6157(7) 0.5303(5) 0.147(4) Uani 0.5 1 d . U P . .
H12A H 1.300449 0.570784 0.533679 0.177 Uiso 0.5 1 calc R . P . .
H12B H 1.360465 0.656597 0.545643 0.177 Uiso 0.5 1 calc R . P . .
C130 C -1.0775(18) -0.0924(11) 0.5152(7) 0.223(7) Uani 0.5 1 d . U P . .
H13A H -1.027765 -0.129996 0.509908 0.268 Uiso 0.5 1 calc R . P . .
H13B H -1.014991 -0.045477 0.519036 0.268 Uiso 0.5 1 calc R . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C4 1.322(3) . ?
N1 C20 1.376(4) . ?
N2 C2 1.378(4) . ?
N2 C9 1.315(4) . ?
N3 C3 1.393(4) . ?
N3 C4 1.381(4) . ?
N3 C13 1.441(3) . ?
N4 C1 1.390(4) . ?
N4 C9 1.378(4) . ?
N4 C22 1.442(4) . ?
N5 C32 1.428(4) . ?
N5 C37 1.394(4) . ?
N5 C62 1.381(5) . ?
N6 C37 1.337(5) . ?
N6 C58 1.377(5) . ?
C1 C2 1.372(4) . ?
C1 C23 1.425(4) . ?
C2 C8 1.431(4) . ?
Cl1 C129 1.611(12) . ?
N7 C39 1.435(4) . ?
N7 C43 1.387(4) . ?
N7 C78 1.378(5) . ?
C3 C7 1.434(4) . ?
C3 C20 1.375(4) . ?
C4 C25 1.468(4) . ?
N8 C35 1.401(4) . ?
N8 C67 1.421(4) . ?
N8 C70 1.420(4) . ?
C5 H5 0.9300 . ?
C5 C13 1.373(4) . ?
C5 C15 1.386(4) . ?
C6 C14 1.494(4) . ?
C6 C33 1.385(4) . ?
C6 C48 1.380(4) . ?
C7 C27 1.417(4) . ?
C7 C38 1.410(4) . ?
C8 C17 1.405(4) . ?
C8 C34 1.410(4) . ?
N9 C43 1.317(4) . ?
N9 C81 1.373(5) . ?
C9 C36 1.475(4) . ?
C10 C11 1.488(4) . ?
C10 C28 1.383(4) . ?
C10 C75 1.373(4) . ?
C11 C30 1.395(4) . ?
C11 C47 1.387(4) . ?
C12 H12 0.9300 . ?
C12 C16 1.404(4) . ?
C12 C45 1.372(4) . ?
C13 C24 1.387(4) . ?
C14 C15 1.400(4) . ?
C14 C21 1.382(4) . ?
C15 H15 0.9300 . ?
C16 C20 1.430(4) . ?
C16 C31 1.402(4) . ?
C17 C19 1.470(4) . ?
C17 C69 1.398(4) . ?
C18 H18 0.9300 . ?
C18 C22 1.379(4) . ?
C18 C30 1.383(4) . ?
C19 C23 1.417(4) . ?
C19 C77 1.404(4) . ?
C21 H21 0.9300 . ?
C21 C24 1.371(4) . ?
C22 C46 1.380(4) . ?
C23 C57 1.406(4) . ?
C24 H24 0.9300 . ?
C25 C44 1.375(4) . ?
C25 C65 1.400(4) . ?
C26 H26 0.9300 . ?
C26 C28 1.368(4) . ?
C26 C39 1.357(4) . ?
C27 C31 1.479(4) . ?
C27 C51 1.405(4) . ?
C28 H28 0.9300 . ?
N10 C83 1.401(5) . ?
N10 C85 1.408(5) . ?
N10 C91 1.421(5) . ?
C29 H29 0.9300 . ?
C29 C32 1.375(4) . ?
C29 C33 1.380(4) . ?
C30 H30 0.9300 . ?
C31 C52 1.396(4) . ?
C32 C53 1.371(4) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C34 C59 1.364(5) . ?
C35 C86 1.379(5) . ?
C35 C90 1.387(5) . ?
C36 C40 1.372(4) . ?
C36 C68 1.388(4) . ?
C37 C60 1.466(6) . ?
C38 H38 0.9300 . ?
C38 C76 1.373(5) . ?
C39 C74 1.388(4) . ?
C40 H40 0.9300 . ?
C40 C71 1.366(5) . ?
C41 C49 1.405(5) . ?
C41 C50 1.393(4) . ?
C41 C54 1.486(4) . ?
C42 H42 0.9300 . ?
C42 C49 1.373(5) . ?
C42 C70 1.382(5) . ?
C43 C64 1.465(5) . ?
C44 H44 0.9300 . ?
C44 C55 1.374(4) . ?
C45 H45 0.9300 . ?
C45 C72 1.378(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.379(4) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C48 C53 1.391(4) . ?
C49 H49 0.9300 . ?
Cl2 C130 1.602(15) . ?
C50 H50 0.9300 . ?
C50 C80 1.376(5) . ?
C51 H51 0.9300 . ?
C51 C87 1.369(5) . ?
C52 H52 0.9300 . ?
C52 C72 1.363(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.380(4) . ?
C54 C61 1.396(5) . ?
C55 H55 0.9300 . ?
C56 C71 1.369(4) . ?
C56 C73 1.500(5) . ?
C56 C92 1.385(5) . ?
C57 H57 0.9300 . ?
C57 C96 1.375(5) . ?
C58 C62 1.407(5) . ?
C58 C112 1.388(6) . ?
C59 H59 0.9300 . ?
C59 C79 1.381(5) . ?
C60 C66 1.361(5) . ?
C60 C114 1.359(6) . ?
C61 H61 0.9300 . ?
C61 C65 1.366(5) . ?
C62 C100 1.354(6) . ?
C63 H63 0.9300 . ?
C63 C73 1.383(5) . ?
C63 C84 1.364(5) . ?
C64 C88 1.381(5) . ?
C64 C122 1.368(6) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C66 C116 1.378(6) . ?
C67 C82 1.371(5) . ?
C67 C94 1.400(5) . ?
C68 H68 0.9300 . ?
C68 C92 1.377(5) . ?
C69 H69 0.9300 . ?
C69 C79 1.355(5) . ?
C70 C80 1.384(5) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 C89 1.387(5) . ?
C74 H74 0.9300 . ?
C74 C75 1.396(4) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C76 C87 1.374(5) . ?
C77 H77 0.9300 . ?
C77 C103 1.350(5) . ?
C78 C81 1.404(5) . ?
C78 C95 1.355(6) . ?
C79 H79 0.9300 . ?
C80 H80 0.9300 . ?
C81 C111 1.396(6) . ?
C82 H82 0.9300 . ?
C82 C110 1.380(6) . ?
C83 C105 1.393(6) . ?
C83 C108 1.379(7) . ?
C84 H84 0.9300 . ?
C84 C91 1.378(5) . ?
C85 C97 1.383(5) . ?
C85 C99 1.367(6) . ?
C86 H86 0.9300 . ?
C86 C106 1.379(6) . ?
C87 H87 0.9300 . ?
C88 H88 0.9300 . ?
C88 C107 1.385(6) . ?
C89 H89 0.9300 . ?
C89 C104 1.367(5) . ?
C90 H90 0.9300 . ?
C90 C102 1.397(6) . ?
C91 C104 1.386(5) . ?
C92 H92 0.9300 . ?
C93 H93 0.9300 . ?
C93 C97 1.363(6) . ?
C93 C98 1.364(7) . ?
C94 H94 0.9300 . ?
C94 C101 1.370(6) . ?
Cl3 C129 1.603(12) . ?
Cl4 C130 1.436(19) . ?
C95 H95 0.9300 . ?
C95 C123 1.411(6) . ?
C96 H96 0.9300 . ?
C96 C103 1.369(5) . ?
C97 H97 0.9300 . ?
C98 H98 0.9300 . ?
C98 C118 1.365(6) . ?
C99 H99 0.9300 . ?
C99 C118 1.403(6) . ?
C100 H100 0.9300 . ?
C100 C124 1.391(6) . ?
C101 H101 0.9300 . ?
C101 C109 1.357(7) . ?
C102 H102 0.9300 . ?
C102 C115 1.360(7) . ?
C103 H103 0.9300 . ?
C104 H104 0.9300 . ?
C105 H105 0.9300 . ?
C105 C125 1.367(8) . ?
C106 H106 0.9300 . ?
C106 C115 1.323(7) . ?
C107 H107 0.9300 . ?
C107 C121 1.349(7) . ?
C108 H108 0.9300 . ?
C108 C128 1.389(8) . ?
C109 H109 0.9300 . ?
C109 C110 1.375(6) . ?
C110 H110 0.9300 . ?
C111 H111 0.9300 . ?
C111 C117 1.366(7) . ?
C112 H112 0.9300 . ?
C112 C119 1.367(6) . ?
C113 H113 0.9300 . ?
C113 C116 1.353(6) . ?
C113 C120 1.338(7) . ?
C114 H114 0.9300 . ?
C114 C120 1.363(7) . ?
C115 H115 0.9300 . ?
C116 H116 0.9300 . ?
C117 H117 0.9300 . ?
C117 C123 1.365(7) . ?
C118 H118 0.9300 . ?
C119 H119 0.9300 . ?
C119 C124 1.397(6) . ?
C120 H120 0.9300 . ?
C121 H121 0.9300 . ?
C121 C126 1.341(8) . ?
C122 H122 0.9300 . ?
C122 C126 1.375(8) . ?
C123 H123 0.9300 . ?
C124 H124 0.9300 . ?
C125 H125 0.9300 . ?
C125 C127 1.355(11) . ?
C126 H126 0.9300 . ?
C127 H127 0.9300 . ?
C127 C128 1.376(11) . ?
C128 H128 0.9300 . ?
C129 H12A 0.9700 . ?
C129 H12B 0.9700 . ?
C130 H13A 0.9700 . ?
C130 H13B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 N1 C20 105.3(2) . . ?
C9 N2 C2 104.6(2) . . ?
C3 N3 C13 126.8(2) . . ?
C4 N3 C3 106.9(2) . . ?
C4 N3 C13 126.3(2) . . ?
C1 N4 C22 127.2(2) . . ?
C9 N4 C1 106.6(2) . . ?
C9 N4 C22 125.9(3) . . ?
C37 N5 C32 131.4(3) . . ?
C62 N5 C32 121.3(3) . . ?
C62 N5 C37 107.3(3) . . ?
C37 N6 C58 106.7(3) . . ?
N4 C1 C23 132.0(2) . . ?
C2 C1 N4 104.7(2) . . ?
C2 C1 C23 123.3(3) . . ?
N2 C2 C8 126.8(2) . . ?
C1 C2 N2 111.8(3) . . ?
C1 C2 C8 121.4(3) . . ?
C43 N7 C39 128.9(3) . . ?
C78 N7 C39 124.1(3) . . ?
C78 N7 C43 106.9(3) . . ?
N3 C3 C7 132.6(2) . . ?
C20 C3 N3 104.8(2) . . ?
C20 C3 C7 122.5(3) . . ?
N1 C4 N3 111.5(3) . . ?
N1 C4 C25 121.0(3) . . ?
N3 C4 C25 127.5(2) . . ?
C35 N8 C67 118.8(3) . . ?
C35 N8 C70 121.5(3) . . ?
C70 N8 C67 119.5(3) . . ?
C13 C5 H5 120.3 . . ?
C13 C5 C15 119.5(3) . . ?
C15 C5 H5 120.3 . . ?
C33 C6 C14 120.1(3) . . ?
C48 C6 C14 121.8(2) . . ?
C48 C6 C33 117.9(3) . . ?
C27 C7 C3 116.5(3) . . ?
C38 C7 C3 125.5(3) . . ?
C38 C7 C27 118.0(3) . . ?
C17 C8 C2 117.8(3) . . ?
C17 C8 C34 120.2(3) . . ?
C34 C8 C2 122.0(3) . . ?
C43 N9 C81 106.0(3) . . ?
N2 C9 N4 112.3(3) . . ?
N2 C9 C36 123.8(3) . . ?
N4 C9 C36 123.8(3) . . ?
C28 C10 C11 120.6(3) . . ?
C75 C10 C11 122.0(3) . . ?
C75 C10 C28 117.4(3) . . ?
C30 C11 C10 120.8(3) . . ?
C47 C11 C10 121.8(3) . . ?
C47 C11 C30 117.3(3) . . ?
C16 C12 H12 120.0 . . ?
C45 C12 H12 120.0 . . ?
C45 C12 C16 120.0(3) . . ?
C5 C13 N3 120.5(2) . . ?
C5 C13 C24 120.6(3) . . ?
C24 C13 N3 118.8(3) . . ?
C15 C14 C6 120.2(3) . . ?
C21 C14 C6 121.4(2) . . ?
C21 C14 C15 118.3(3) . . ?
C5 C15 C14 120.6(3) . . ?
C5 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C12 C16 C20 122.1(3) . . ?
C31 C16 C12 120.3(3) . . ?
C31 C16 C20 117.6(3) . . ?
C8 C17 C19 120.3(3) . . ?
C69 C17 C8 117.1(3) . . ?
C69 C17 C19 122.6(3) . . ?
C22 C18 H18 120.2 . . ?
C22 C18 C30 119.7(3) . . ?
C30 C18 H18 120.2 . . ?
C23 C19 C17 120.6(3) . . ?
C77 C19 C17 121.4(3) . . ?
C77 C19 C23 118.0(3) . . ?
N1 C20 C16 126.3(3) . . ?
C3 C20 N1 111.5(3) . . ?
C3 C20 C16 122.3(3) . . ?
C14 C21 H21 119.2 . . ?
C24 C21 C14 121.5(3) . . ?
C24 C21 H21 119.2 . . ?
C18 C22 N4 120.1(3) . . ?
C18 C22 C46 120.1(3) . . ?
C46 C22 N4 119.8(3) . . ?
C19 C23 C1 116.5(3) . . ?
C57 C23 C1 125.4(3) . . ?
C57 C23 C19 118.0(3) . . ?
C13 C24 H24 120.3 . . ?
C21 C24 C13 119.4(3) . . ?
C21 C24 H24 120.3 . . ?
C44 C25 C4 117.2(3) . . ?
C44 C25 C65 116.8(3) . . ?
C65 C25 C4 125.9(3) . . ?
C28 C26 H26 119.7 . . ?
C39 C26 H26 119.7 . . ?
C39 C26 C28 120.6(3) . . ?
C7 C27 C31 120.9(3) . . ?
C51 C27 C7 118.5(3) . . ?
C51 C27 C31 120.6(3) . . ?
C10 C28 H28 119.1 . . ?
C26 C28 C10 121.7(3) . . ?
C26 C28 H28 119.1 . . ?
C83 N10 C85 120.4(3) . . ?
C83 N10 C91 119.9(4) . . ?
C85 N10 C91 119.6(3) . . ?
C32 C29 H29 120.2 . . ?
C32 C29 C33 119.6(3) . . ?
C33 C29 H29 120.2 . . ?
C11 C30 H30 119.3 . . ?
C18 C30 C11 121.4(3) . . ?
C18 C30 H30 119.3 . . ?
C16 C31 C27 120.1(3) . . ?
C52 C31 C16 117.7(3) . . ?
C52 C31 C27 122.2(3) . . ?
C29 C32 N5 118.8(3) . . ?
C53 C32 N5 120.5(3) . . ?
C53 C32 C29 120.5(3) . . ?
C6 C33 H33 119.3 . . ?
C29 C33 C6 121.3(3) . . ?
C29 C33 H33 119.3 . . ?
C8 C34 H34 119.9 . . ?
C59 C34 C8 120.2(3) . . ?
C59 C34 H34 119.9 . . ?
C86 C35 N8 120.0(4) . . ?
C86 C35 C90 119.0(4) . . ?
C90 C35 N8 121.0(3) . . ?
C40 C36 C9 119.7(3) . . ?
C40 C36 C68 118.0(3) . . ?
C68 C36 C9 122.4(3) . . ?
N5 C37 C60 126.5(3) . . ?
N6 C37 N5 110.6(4) . . ?
N6 C37 C60 122.9(3) . . ?
C7 C38 H38 119.2 . . ?
C76 C38 C7 121.6(3) . . ?
C76 C38 H38 119.2 . . ?
C26 C39 N7 120.3(3) . . ?
C26 C39 C74 119.7(3) . . ?
C74 C39 N7 120.0(3) . . ?
C36 C40 H40 119.5 . . ?
C71 C40 C36 121.0(3) . . ?
C71 C40 H40 119.5 . . ?
C49 C41 C54 121.3(3) . . ?
C50 C41 C49 116.4(3) . . ?
C50 C41 C54 122.3(3) . . ?
C49 C42 H42 119.3 . . ?
C49 C42 C70 121.4(3) . . ?
C70 C42 H42 119.3 . . ?
N7 C43 C64 125.4(3) . . ?
N9 C43 N7 111.7(4) . . ?
N9 C43 C64 122.9(3) . . ?
C25 C44 H44 118.9 . . ?
C55 C44 C25 122.2(3) . . ?
C55 C44 H44 118.9 . . ?
C12 C45 H45 120.2 . . ?
C12 C45 C72 119.6(3) . . ?
C72 C45 H45 120.2 . . ?
C22 C46 H46 120.2 . . ?
C47 C46 C22 119.6(3) . . ?
C47 C46 H46 120.2 . . ?
C11 C47 H47 119.1 . . ?
C46 C47 C11 121.8(3) . . ?
C46 C47 H47 119.1 . . ?
C6 C48 H48 119.3 . . ?
C6 C48 C53 121.3(3) . . ?
C53 C48 H48 119.3 . . ?
C41 C49 H49 119.3 . . ?
C42 C49 C41 121.4(3) . . ?
C42 C49 H49 119.3 . . ?
C41 C50 H50 119.1 . . ?
C80 C50 C41 121.9(3) . . ?
C80 C50 H50 119.1 . . ?
C27 C51 H51 119.2 . . ?
C87 C51 C27 121.5(3) . . ?
C87 C51 H51 119.2 . . ?
C31 C52 H52 119.4 . . ?
C72 C52 C31 121.2(3) . . ?
C72 C52 H52 119.4 . . ?
C32 C53 C48 119.3(3) . . ?
C32 C53 H53 120.3 . . ?
C48 C53 H53 120.3 . . ?
C55 C54 C41 121.5(3) . . ?
C55 C54 C61 116.1(3) . . ?
C61 C54 C41 122.4(3) . . ?
C44 C55 C54 121.7(3) . . ?
C44 C55 H55 119.1 . . ?
C54 C55 H55 119.1 . . ?
C71 C56 C73 121.9(3) . . ?
C71 C56 C92 117.4(3) . . ?
C92 C56 C73 120.7(3) . . ?
C23 C57 H57 119.4 . . ?
C96 C57 C23 121.2(4) . . ?
C96 C57 H57 119.4 . . ?
N6 C58 C62 109.7(4) . . ?
N6 C58 C112 131.1(4) . . ?
C112 C58 C62 119.2(4) . . ?
C34 C59 H59 120.2 . . ?
C34 C59 C79 119.6(3) . . ?
C79 C59 H59 120.2 . . ?
C66 C60 C37 125.2(4) . . ?
C114 C60 C37 117.7(4) . . ?
C114 C60 C66 117.1(5) . . ?
C54 C61 H61 118.7 . . ?
C65 C61 C54 122.6(3) . . ?
C65 C61 H61 118.7 . . ?
N5 C62 C58 105.7(4) . . ?
C100 C62 N5 131.4(3) . . ?
C100 C62 C58 122.9(4) . . ?
C73 C63 H63 118.8 . . ?
C84 C63 H63 118.8 . . ?
C84 C63 C73 122.3(3) . . ?
C88 C64 C43 125.0(3) . . ?
C122 C64 C43 118.1(4) . . ?
C122 C64 C88 116.8(5) . . ?
C25 C65 H65 119.7 . . ?
C61 C65 C25 120.6(3) . . ?
C61 C65 H65 119.7 . . ?
C60 C66 H66 119.8 . . ?
C60 C66 C116 120.4(4) . . ?
C116 C66 H66 119.8 . . ?
C82 C67 N8 120.7(3) . . ?
C82 C67 C94 118.6(4) . . ?
C94 C67 N8 120.7(4) . . ?
C36 C68 H68 119.8 . . ?
C92 C68 C36 120.4(3) . . ?
C92 C68 H68 119.8 . . ?
C17 C69 H69 119.0 . . ?
C79 C69 C17 122.0(4) . . ?
C79 C69 H69 119.0 . . ?
C42 C70 N8 121.1(3) . . ?
C42 C70 C80 117.9(3) . . ?
C80 C70 N8 121.0(3) . . ?
C40 C71 C56 122.0(3) . . ?
C40 C71 H71 119.0 . . ?
C56 C71 H71 119.0 . . ?
C45 C72 H72 119.4 . . ?
C52 C72 C45 121.1(3) . . ?
C52 C72 H72 119.4 . . ?
C63 C73 C56 121.7(3) . . ?
C63 C73 C89 116.7(3) . . ?
C89 C73 C56 121.6(3) . . ?
C39 C74 H74 120.6 . . ?
C39 C74 C75 118.8(3) . . ?
C75 C74 H74 120.6 . . ?
C10 C75 C74 121.6(3) . . ?
C10 C75 H75 119.2 . . ?
C74 C75 H75 119.2 . . ?
C38 C76 H76 120.0 . . ?
C38 C76 C87 120.1(3) . . ?
C87 C76 H76 120.0 . . ?
C19 C77 H77 118.7 . . ?
C103 C77 C19 122.5(4) . . ?
C103 C77 H77 118.7 . . ?
N7 C78 C81 105.2(4) . . ?
C95 C78 N7 131.8(3) . . ?
C95 C78 C81 123.0(4) . . ?
C59 C79 H79 119.6 . . ?
C69 C79 C59 120.9(3) . . ?
C69 C79 H79 119.6 . . ?
C50 C80 C70 121.0(3) . . ?
C50 C80 H80 119.5 . . ?
C70 C80 H80 119.5 . . ?
N9 C81 C78 110.2(3) . . ?
N9 C81 C111 130.4(4) . . ?
C111 C81 C78 119.4(5) . . ?
C67 C82 H82 119.7 . . ?
C67 C82 C110 120.5(4) . . ?
C110 C82 H82 119.7 . . ?
C105 C83 N10 121.2(5) . . ?
C108 C83 N10 120.0(4) . . ?
C108 C83 C105 118.8(5) . . ?
C63 C84 H84 119.8 . . ?
C63 C84 C91 120.5(4) . . ?
C91 C84 H84 119.8 . . ?
C97 C85 N10 120.2(4) . . ?
C99 C85 N10 121.1(4) . . ?
C99 C85 C97 118.7(4) . . ?
C35 C86 H86 120.1 . . ?
C106 C86 C35 119.7(5) . . ?
C106 C86 H86 120.1 . . ?
C51 C87 C76 120.2(3) . . ?
C51 C87 H87 119.9 . . ?
C76 C87 H87 119.9 . . ?
C64 C88 H88 120.0 . . ?
C64 C88 C107 120.0(4) . . ?
C107 C88 H88 120.0 . . ?
C73 C89 H89 119.3 . . ?
C104 C89 C73 121.4(3) . . ?
C104 C89 H89 119.3 . . ?
C35 C90 H90 121.0 . . ?
C35 C90 C102 118.0(4) . . ?
C102 C90 H90 121.0 . . ?
C84 C91 N10 121.3(3) . . ?
C84 C91 C104 118.1(3) . . ?
C104 C91 N10 120.6(3) . . ?
C56 C92 H92 119.4 . . ?
C68 C92 C56 121.2(3) . . ?
C68 C92 H92 119.4 . . ?
C97 C93 H93 119.1 . . ?
C97 C93 C98 121.8(4) . . ?
C98 C93 H93 119.1 . . ?
C67 C94 H94 120.1 . . ?
C101 C94 C67 119.8(4) . . ?
C101 C94 H94 120.1 . . ?
C78 C95 H95 121.9 . . ?
C78 C95 C123 116.2(4) . . ?
C123 C95 H95 121.9 . . ?
C57 C96 H96 119.8 . . ?
C103 C96 C57 120.5(3) . . ?
C103 C96 H96 119.8 . . ?
C85 C97 H97 120.0 . . ?
C93 C97 C85 120.0(4) . . ?
C93 C97 H97 120.0 . . ?
C93 C98 H98 120.4 . . ?
C93 C98 C118 119.3(5) . . ?
C118 C98 H98 120.4 . . ?
C85 C99 H99 119.6 . . ?
C85 C99 C118 120.8(4) . . ?
C118 C99 H99 119.6 . . ?
C62 C100 H100 121.5 . . ?
C62 C100 C124 117.0(4) . . ?
C124 C100 H100 121.5 . . ?
C94 C101 H101 119.3 . . ?
C109 C101 C94 121.3(5) . . ?
C109 C101 H101 119.3 . . ?
C90 C102 H102 118.9 . . ?
C115 C102 C90 122.3(5) . . ?
C115 C102 H102 118.9 . . ?
C77 C103 C96 119.8(4) . . ?
C77 C103 H103 120.1 . . ?
C96 C103 H103 120.1 . . ?
C89 C104 C91 121.0(4) . . ?
C89 C104 H104 119.5 . . ?
C91 C104 H104 119.5 . . ?
C83 C105 H105 119.8 . . ?
C125 C105 C83 120.4(7) . . ?
C125 C105 H105 119.8 . . ?
C86 C106 H106 118.7 . . ?
C115 C106 C86 122.5(5) . . ?
C115 C106 H106 118.7 . . ?
C88 C107 H107 119.3 . . ?
C121 C107 C88 121.5(6) . . ?
C121 C107 H107 119.3 . . ?
C83 C108 H108 120.0 . . ?
C83 C108 C128 120.1(6) . . ?
C128 C108 H108 120.0 . . ?
C101 C109 H109 120.4 . . ?
C101 C109 C110 119.3(5) . . ?
C110 C109 H109 120.4 . . ?
C82 C110 H110 119.8 . . ?
C109 C110 C82 120.4(5) . . ?
C109 C110 H110 119.8 . . ?
C81 C111 H111 121.2 . . ?
C117 C111 C81 117.7(4) . . ?
C117 C111 H111 121.2 . . ?
C58 C112 H112 120.6 . . ?
C119 C112 C58 118.8(4) . . ?
C119 C112 H112 120.6 . . ?
C116 C113 H113 120.4 . . ?
C120 C113 H113 120.4 . . ?
C120 C113 C116 119.3(6) . . ?
C60 C114 H114 118.8 . . ?
C60 C114 C120 122.5(5) . . ?
C120 C114 H114 118.8 . . ?
C102 C115 H115 120.8 . . ?
C106 C115 C102 118.4(5) . . ?
C106 C115 H115 120.8 . . ?
C66 C116 H116 119.6 . . ?
C113 C116 C66 120.8(5) . . ?
C113 C116 H116 119.6 . . ?
C111 C117 H117 118.8 . . ?
C123 C117 C111 122.4(5) . . ?
C123 C117 H117 118.8 . . ?
C98 C118 C99 119.3(5) . . ?
C98 C118 H118 120.3 . . ?
C99 C118 H118 120.3 . . ?
C112 C119 H119 119.6 . . ?
C112 C119 C124 120.7(5) . . ?
C124 C119 H119 119.6 . . ?
C113 C120 C114 119.9(5) . . ?
C113 C120 H120 120.1 . . ?
C114 C120 H120 120.1 . . ?
C107 C121 H121 120.4 . . ?
C126 C121 C107 119.3(6) . . ?
C126 C121 H121 120.4 . . ?
C64 C122 H122 118.8 . . ?
C64 C122 C126 122.5(6) . . ?
C126 C122 H122 118.8 . . ?
C95 C123 H123 119.4 . . ?
C117 C123 C95 121.3(5) . . ?
C117 C123 H123 119.4 . . ?
C100 C124 C119 121.4(5) . . ?
C100 C124 H124 119.3 . . ?
C119 C124 H124 119.3 . . ?
C105 C125 H125 119.6 . . ?
C127 C125 C105 120.7(7) . . ?
C127 C125 H125 119.6 . . ?
C121 C126 C122 120.0(6) . . ?
C121 C126 H126 120.0 . . ?
C122 C126 H126 120.0 . . ?
C125 C127 H127 119.9 . . ?
C125 C127 C128 120.2(7) . . ?
C128 C127 H127 119.9 . . ?
C108 C128 H128 120.1 . . ?
C127 C128 C108 119.8(8) . . ?
C127 C128 H128 120.1 . . ?
Cl1 C129 H12A 107.5 . . ?
Cl1 C129 H12B 107.5 . . ?
Cl3 C129 Cl1 119.2(7) . . ?
Cl3 C129 H12A 107.5 . . ?
Cl3 C129 H12B 107.5 . . ?
H12A C129 H12B 107.0 . . ?
Cl2 C130 H13A 105.5 . . ?
Cl2 C130 H13B 105.5 . . ?
Cl4 C130 Cl2 127.3(13) . . ?
Cl4 C130 H13A 105.5 . . ?
Cl4 C130 H13B 105.5 . . ?
H13A C130 H13B 106.1 . . ?

_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 1.467
_oxdiff_exptl_absorpt_empirical_full_min 0.639
