# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_cu_20240914wq_lch_0m
_database_code_depnum_ccdc_archive 'CCDC 2444965'
loop_
_audit_author_name
_audit_author_address
'Xiong Xiao'
;Nanjing University
China
;
_audit_update_record             
;
2025-06-05 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;
_audit_creation_date             2025-06-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.22 svn.r631f81ec for OlexSys, GUI svn.r7248)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C92 H84 N6, C H2 Cl2'
_chemical_formula_sum            'C93 H86 Cl2 N6'
_chemical_formula_weight         1358.57
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   15.8363(7)
_cell_length_b                   15.8363(7)
_cell_length_c                   58.867(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14763.1(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9820
_cell_measurement_temperature    223.00
_cell_measurement_theta_max      73.327
_cell_measurement_theta_min      2.889
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.861
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  0.1738
_exptl_absorpt_correction_T_min  0.0674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1347 before and 0.0688 after correction.
The Ratio of minimum to maximum transmission is 0.3878.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5760
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       73
_diffrn_reflns_limit_l_min       -71
_diffrn_reflns_number            220544
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.473
_diffrn_reflns_theta_min         2.889
_diffrn_ambient_temperature      223.00
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.759
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                13341
_reflns_number_total             15188
_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 V8.40B (?, 2016)'
_computing_data_collection       'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 
;
 Flack x determined using 5238 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     950
_refine_ls_number_reflns         15188
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.062
_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)+(0.0638P)²+0.7377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1093
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Cl2-C93 \\sim Cl2A-C93A \\sim Cl1A-C93A \\sim Cl1-C93
 with sigma of 0.02
 C33-C32 \\sim C34-C33 \\sim C35-C34 \\sim C36-C35 \\sim C37-C36 \\sim C37-C32
 with sigma of 0.01
2. Rigid bond restraints
 C32, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl2 \\sim C93 \\sim Cl1A \\sim Cl2A \\sim C93A: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 2A
4. Others
 Sof(Cl1A)=Sof(Cl2A)=Sof(C93A)=Sof(H93C)=Sof(H93D)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(C93)=Sof(H93A)=Sof(H93B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C31(H31A,H31B), C38(H38A,H38B), C39(H39A,H39B), C63(H63A,
 H63B), C64(H64A,H64B), C69(H69A,H69B), C70(H70A,H70B), C93(H93A,H93B),
 C93A(H93C,H93D)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C10(H10), C11(H11), C13(H13), C18(H18), C23(H23), C24(H24),
 C25(H25), C26(H26), C33(H33), C34(H34), C36(H36), C37(H37), C41(H41), C42(H42),
  C52(H52), C53(H53), C54(H54), C55(H55), C60(H60), C61(H61), C66(H66),
 C67(H67), C71(H71), C72(H72), C74(H74), C75(H75), C77(H77), C80(H80), C82(H82),
  C83(H83)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C86(H86A,H86B,H86C), C87(H87A,
 H87B,H87C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C),
 C92(H92A,H92B,H92C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.78205(12) 0.50346(12) 0.57674(3) 0.0454(4) Uani 1 1 d . . . . .
N2 N 0.90392(12) 0.61832(12) 0.59807(3) 0.0466(4) Uani 1 1 d . . . . .
N3 N 0.77526(12) 0.33289(12) 0.64505(3) 0.0451(4) Uani 1 1 d . . . . .
N4 N 0.88794(12) 0.45402(12) 0.66698(3) 0.0460(4) Uani 1 1 d . . . . .
N5 N 0.68784(16) 0.31386(16) 0.59050(4) 0.0676(6) Uani 1 1 d . . . . .
N6 N 1.01030(16) 0.62330(15) 0.65009(4) 0.0639(5) Uani 1 1 d . . . . .
C1 C 0.38908(18) 0.5920(2) 0.55598(6) 0.0730(8) Uani 1 1 d . . . . .
H1A H 0.394332 0.536678 0.549063 0.110 Uiso 1 1 calc R U . . .
H1B H 0.338042 0.619179 0.550528 0.110 Uiso 1 1 calc R U . . .
H1C H 0.386260 0.586088 0.572358 0.110 Uiso 1 1 calc R U . . .
C2 C 0.46538(16) 0.64564(17) 0.54966(4) 0.0534(5) Uani 1 1 d . . . . .
C3 C 0.54825(15) 0.60364(15) 0.55698(4) 0.0489(5) Uani 1 1 d . . . . .
C4 C 0.55614(16) 0.57159(17) 0.57917(4) 0.0533(5) Uani 1 1 d . . . . .
H4 H 0.509210 0.574431 0.588919 0.064 Uiso 1 1 calc R U . . .
C5 C 0.63033(15) 0.53594(17) 0.58727(4) 0.0525(5) Uani 1 1 d . . . . .
H5 H 0.633880 0.514756 0.602154 0.063 Uiso 1 1 calc R U . . .
C6 C 0.69907(14) 0.53256(14) 0.57270(4) 0.0458(4) Uani 1 1 d . . . . .
C7 C 0.69423(14) 0.56555(15) 0.55065(3) 0.0466(5) Uani 1 1 d . . . . .
C8 C 0.77796(14) 0.55903(15) 0.54086(3) 0.0463(5) Uani 1 1 d . . . . .
C9 C 0.82993(14) 0.52019(14) 0.55713(3) 0.0450(4) Uani 1 1 d . . . . .
C10 C 0.91353(15) 0.50257(15) 0.55292(4) 0.0484(5) Uani 1 1 d . . . . .
H10 H 0.946583 0.472471 0.563428 0.058 Uiso 1 1 calc R U . . .
C11 C 0.94714(16) 0.53107(16) 0.53252(4) 0.0516(5) Uani 1 1 d . . . . .
H11 H 1.004577 0.521022 0.529527 0.062 Uiso 1 1 calc R U . . .
C12 C 0.89932(15) 0.57407(16) 0.51623(4) 0.0502(5) Uani 1 1 d . . . . .
C13 C 0.81336(15) 0.58588(15) 0.52044(4) 0.0497(5) Uani 1 1 d . . . . .
H13 H 0.779222 0.612077 0.509437 0.060 Uiso 1 1 calc R U . . .
C14 C 0.93868(17) 0.61008(18) 0.49447(4) 0.0569(6) Uani 1 1 d . . . . .
C15 C 0.9302(2) 0.7064(2) 0.49477(5) 0.0757(8) Uani 1 1 d . . . . .
H15A H 0.870901 0.721678 0.495047 0.114 Uiso 1 1 calc R U . . .
H15B H 0.956457 0.729797 0.481280 0.114 Uiso 1 1 calc R U . . .
H15C H 0.957909 0.728755 0.508183 0.114 Uiso 1 1 calc R U . . .
C16 C 0.8929(2) 0.5750(2) 0.47367(4) 0.0794(9) Uani 1 1 d . . . . .
H16A H 0.892697 0.513785 0.474323 0.119 Uiso 1 1 calc R U . . .
H16B H 0.921761 0.593290 0.459990 0.119 Uiso 1 1 calc R U . . .
H16C H 0.835246 0.595603 0.473479 0.119 Uiso 1 1 calc R U . . .
C17 C 1.0321(2) 0.5889(3) 0.49253(6) 0.0870(10) Uani 1 1 d . . . . .
H17A H 1.062373 0.613765 0.505204 0.131 Uiso 1 1 calc R U . . .
H17B H 1.054149 0.611469 0.478394 0.131 Uiso 1 1 calc R U . . .
H17C H 1.039428 0.528139 0.492741 0.131 Uiso 1 1 calc R U . . .
C18 C 0.61865(15) 0.60000(15) 0.54299(4) 0.0491(5) Uani 1 1 d . . . . .
H18 H 0.615204 0.621143 0.528093 0.059 Uiso 1 1 calc R U . . .
C19 C 0.4586(2) 0.7307(2) 0.56200(5) 0.0734(8) Uani 1 1 d . . . . .
H19A H 0.458981 0.721341 0.578281 0.110 Uiso 1 1 calc R U . . .
H19B H 0.406335 0.758396 0.557687 0.110 Uiso 1 1 calc R U . . .
H19C H 0.506059 0.766117 0.557822 0.110 Uiso 1 1 calc R U . . .
C20 C 0.46284(17) 0.66151(19) 0.52400(4) 0.0599(6) Uani 1 1 d . . . . .
H20A H 0.505953 0.702330 0.519945 0.090 Uiso 1 1 calc R U . . .
H20B H 0.407759 0.683293 0.519796 0.090 Uiso 1 1 calc R U . . .
H20C H 0.473192 0.608968 0.516000 0.090 Uiso 1 1 calc R U . . .
C21 C 0.98615(15) 0.62388(15) 0.58899(4) 0.0499(5) Uani 1 1 d . . . . .
C22 C 0.98613(16) 0.68705(16) 0.57205(4) 0.0538(5) Uani 1 1 d . . . . .
C23 C 1.0614(2) 0.7027(2) 0.56040(5) 0.0685(7) Uani 1 1 d . . . . .
H23 H 1.063267 0.743970 0.548938 0.082 Uiso 1 1 calc R U . . .
C24 C 1.1326(2) 0.6574(2) 0.56580(5) 0.0757(8) Uani 1 1 d . . . . .
H24 H 1.183444 0.668978 0.558179 0.091 Uiso 1 1 calc R U . . .
C25 C 1.13073(19) 0.5940(2) 0.58249(5) 0.0690(7) Uani 1 1 d . . . . .
H25 H 1.180091 0.563429 0.585777 0.083 Uiso 1 1 calc R U . . .
C26 C 1.05669(16) 0.57621(17) 0.59419(4) 0.0572(6) Uani 1 1 d . . . . .
H26 H 1.054614 0.533366 0.605232 0.069 Uiso 1 1 calc R U . . .
C27 C 0.90122(16) 0.71974(15) 0.57031(4) 0.0512(5) Uani 1 1 d . . . . .
C28 C 0.85265(16) 0.67753(14) 0.58657(4) 0.0481(5) Uani 1 1 d . . . . .
C29 C 0.77142(17) 0.70375(16) 0.59291(4) 0.0557(5) Uani 1 1 d . . . . .
C30 C 0.73785(19) 0.69540(19) 0.61682(5) 0.0664(7) Uani 1 1 d . . . . .
H30A H 0.742184 0.636277 0.621597 0.080 Uiso 1 1 calc R U . . .
H30B H 0.677961 0.710981 0.616958 0.080 Uiso 1 1 calc R U . . .
C31 C 0.7871(3) 0.7529(2) 0.63442(5) 0.0898(11) Uani 1 1 d . . . . .
H31A H 0.745984 0.780632 0.644358 0.108 Uiso 1 1 calc R U . . .
H31B H 0.822645 0.716624 0.643948 0.108 Uiso 1 1 calc R U . . .
C32 C 0.8422(3) 0.81976(19) 0.62362(5) 0.0802(9) Uani 1 1 d D U . . .
C33 C 0.9288(2) 0.8085(2) 0.62097(5) 0.0769(9) Uani 1 1 d D U . . .
H33 H 0.957670 0.772481 0.631018 0.092 Uiso 1 1 calc R U . . .
C34 C 0.9732(3) 0.8484(2) 0.60416(5) 0.0796(9) Uani 1 1 d D . . . .
H34 H 1.031835 0.840330 0.602881 0.095 Uiso 1 1 calc R U . . .
C35 C 0.9311(2) 0.90104(19) 0.58892(5) 0.0785(9) Uani 1 1 d D . . . .
C36 C 0.8498(3) 0.9266(2) 0.59459(5) 0.0839(10) Uani 1 1 d D . . . .
H36 H 0.824998 0.971900 0.586711 0.101 Uiso 1 1 calc R U . . .
C37 C 0.8046(3) 0.88671(19) 0.61160(5) 0.0837(10) Uani 1 1 d D . . . .
H37 H 0.749343 0.904141 0.615086 0.100 Uiso 1 1 calc R U . . .
C38 C 0.9651(3) 0.9128(2) 0.56527(6) 0.0851(10) Uani 1 1 d . . . . .
H38A H 1.025333 0.898736 0.565133 0.102 Uiso 1 1 calc R U . . .
H38B H 0.959310 0.972239 0.560914 0.102 Uiso 1 1 calc R U . . .
C39 C 0.9181(2) 0.85641(19) 0.54741(5) 0.0727(8) Uani 1 1 d . . . . .
H39A H 0.881405 0.892395 0.538127 0.087 Uiso 1 1 calc R U . . .
H39B H 0.959908 0.830592 0.537296 0.087 Uiso 1 1 calc R U . . .
C40 C 0.86532(19) 0.78743(16) 0.55806(4) 0.0596(6) Uani 1 1 d . . . . .
C41 C 0.7790(2) 0.79800(17) 0.56041(5) 0.0657(7) Uani 1 1 d . . . . .
H41 H 0.750313 0.833163 0.550120 0.079 Uiso 1 1 calc R U . . .
C42 C 0.73355(19) 0.75817(17) 0.57752(5) 0.0633(6) Uani 1 1 d . . . . .
H42 H 0.675252 0.768446 0.578704 0.076 Uiso 1 1 calc R U . . .
C43 C 0.87287(14) 0.54518(14) 0.60897(3) 0.0437(4) Uani 1 1 d . . . . .
C44 C 0.81561(14) 0.48926(14) 0.59858(3) 0.0440(4) Uani 1 1 d . . . . .
C45 C 0.78751(14) 0.41841(14) 0.61068(3) 0.0438(4) Uani 1 1 d . . . . .
C46 C 0.81051(14) 0.40259(14) 0.63339(3) 0.0430(4) Uani 1 1 d . . . . .
C47 C 0.86620(14) 0.45926(14) 0.64377(3) 0.0445(4) Uani 1 1 d . . . . .
C48 C 0.89842(14) 0.52762(13) 0.63136(3) 0.0441(4) Uani 1 1 d . . . . .
C49 C 0.95966(16) 0.58169(15) 0.64205(4) 0.0499(5) Uani 1 1 d . . . . .
C50 C 0.73180(15) 0.36008(15) 0.59940(4) 0.0503(5) Uani 1 1 d . . . . .
C51 C 0.80430(14) 0.24920(14) 0.64254(4) 0.0472(5) Uani 1 1 d . . . . .
C52 C 0.84463(16) 0.21277(16) 0.62412(4) 0.0541(5) Uani 1 1 d . . . . .
H52 H 0.858544 0.244721 0.611196 0.065 Uiso 1 1 calc R U . . .
C53 C 0.86377(19) 0.12748(17) 0.62542(5) 0.0653(7) Uani 1 1 d . . . . .
H53 H 0.889771 0.100691 0.613006 0.078 Uiso 1 1 calc R U . . .
C54 C 0.8450(2) 0.08084(19) 0.64488(6) 0.0713(7) Uani 1 1 d . . . . .
H54 H 0.858173 0.022984 0.645367 0.086 Uiso 1 1 calc R U . . .
C55 C 0.80747(19) 0.11854(17) 0.66337(5) 0.0651(7) Uani 1 1 d . . . . .
H55 H 0.796679 0.086996 0.676582 0.078 Uiso 1 1 calc R U . . .
C56 C 0.78549(15) 0.20384(15) 0.66242(4) 0.0515(5) Uani 1 1 d . . . . .
C57 C 0.74518(16) 0.26184(16) 0.67812(4) 0.0520(5) Uani 1 1 d . . . . .
C58 C 0.73838(15) 0.33963(15) 0.66684(3) 0.0472(5) Uani 1 1 d . . . . .
C59 C 0.68692(16) 0.40531(16) 0.67444(4) 0.0542(5) Uani 1 1 d . . . . .
C60 C 0.66240(19) 0.3988(2) 0.69699(4) 0.0650(7) Uani 1 1 d . . . . .
H60 H 0.638091 0.445837 0.704203 0.078 Uiso 1 1 calc R U . . .
C61 C 0.6729(2) 0.3244(2) 0.70915(4) 0.0694(8) Uani 1 1 d . . . . .
H61 H 0.657990 0.323481 0.724609 0.083 Uiso 1 1 calc R U . . .
C62 C 0.70468(18) 0.25128(19) 0.69930(4) 0.0612(6) Uani 1 1 d . . . . .
C63 C 0.6803(2) 0.1658(2) 0.70839(5) 0.0735(8) Uani 1 1 d . . . . .
H63A H 0.665238 0.171413 0.724472 0.088 Uiso 1 1 calc R U . . .
H63B H 0.729188 0.128066 0.707407 0.088 Uiso 1 1 calc R U . . .
C64 C 0.6041(2) 0.1246(2) 0.69531(6) 0.0819(9) Uani 1 1 d . . . . .
H64A H 0.624206 0.074178 0.687304 0.098 Uiso 1 1 calc R U . . .
H64B H 0.561515 0.106446 0.706364 0.098 Uiso 1 1 calc R U . . .
C65 C 0.56299(19) 0.18351(19) 0.67831(5) 0.0663(7) Uani 1 1 d . . . . .
C66 C 0.58841(18) 0.18478(18) 0.65563(4) 0.0619(6) Uani 1 1 d . . . . .
H66 H 0.610463 0.135745 0.648871 0.074 Uiso 1 1 calc R U . . .
C67 C 0.58111(17) 0.25840(18) 0.64309(4) 0.0585(6) Uani 1 1 d . . . . .
H67 H 0.598385 0.258724 0.627813 0.070 Uiso 1 1 calc R U . . .
C68 C 0.54870(17) 0.33189(18) 0.65267(5) 0.0607(6) Uani 1 1 d . . . . .
C69 C 0.57299(19) 0.41771(19) 0.64350(5) 0.0673(7) Uani 1 1 d . . . . .
H69A H 0.522358 0.453180 0.642734 0.081 Uiso 1 1 calc R U . . .
H69B H 0.594553 0.411007 0.628001 0.081 Uiso 1 1 calc R U . . .
C70 C 0.64177(18) 0.46414(17) 0.65828(5) 0.0612(6) Uani 1 1 d . . . . .
H70A H 0.683330 0.490346 0.648156 0.073 Uiso 1 1 calc R U . . .
H70B H 0.614583 0.509229 0.667023 0.073 Uiso 1 1 calc R U . . .
C71 C 0.50635(19) 0.3235(2) 0.67321(5) 0.0689(7) Uani 1 1 d . . . . .
H71 H 0.472570 0.368041 0.678568 0.083 Uiso 1 1 calc R U . . .
C72 C 0.5133(2) 0.2506(2) 0.68580(5) 0.0738(8) Uani 1 1 d . . . . .
H72 H 0.484178 0.245978 0.699659 0.089 Uiso 1 1 calc R U . . .
C73 C 0.92333(14) 0.38349(14) 0.67783(3) 0.0448(4) Uani 1 1 d . . . . .
C74 C 0.96664(15) 0.31576(15) 0.66854(4) 0.0490(5) Uani 1 1 d . . . . .
H74 H 0.974930 0.311080 0.652780 0.059 Uiso 1 1 calc R U . . .
C75 C 0.99719(15) 0.25533(15) 0.68336(4) 0.0501(5) Uani 1 1 d . . . . .
H75 H 1.026285 0.208601 0.677390 0.060 Uiso 1 1 calc R U . . .
C76 C 0.98642(15) 0.26103(15) 0.70709(4) 0.0499(5) Uani 1 1 d . . . . .
C77 C 0.94370(16) 0.32998(15) 0.71577(4) 0.0501(5) Uani 1 1 d . . . . .
H77 H 0.935938 0.335087 0.731543 0.060 Uiso 1 1 calc R U . . .
C78 C 0.91207(14) 0.39196(14) 0.70128(3) 0.0461(5) Uani 1 1 d . . . . .
C79 C 0.86622(15) 0.46989(14) 0.70507(3) 0.0468(5) Uani 1 1 d . . . . .
C80 C 0.83326(16) 0.50876(15) 0.72431(4) 0.0514(5) Uani 1 1 d . . . . .
H80 H 0.843274 0.484940 0.738689 0.062 Uiso 1 1 calc R U . . .
C81 C 0.78554(17) 0.58259(15) 0.72260(4) 0.0526(5) Uani 1 1 d . . . . .
C82 C 0.77241(17) 0.61592(15) 0.70080(4) 0.0528(5) Uani 1 1 d . . . . .
H82 H 0.740017 0.665365 0.699351 0.063 Uiso 1 1 calc R U . . .
C83 C 0.80509(16) 0.57916(15) 0.68128(4) 0.0504(5) Uani 1 1 d . . . . .
H83 H 0.795659 0.603295 0.666910 0.060 Uiso 1 1 calc R U . . .
C84 C 0.85188(15) 0.50609(14) 0.68360(3) 0.0457(5) Uani 1 1 d . . . . .
C85 C 0.74732(18) 0.62201(17) 0.74390(4) 0.0593(6) Uani 1 1 d . . . . .
C86 C 0.8160(2) 0.6374(2) 0.76182(5) 0.0710(7) Uani 1 1 d . . . . .
H86A H 0.840983 0.583916 0.766208 0.107 Uiso 1 1 calc R U . . .
H86B H 0.791101 0.664142 0.775050 0.107 Uiso 1 1 calc R U . . .
H86C H 0.859288 0.673899 0.755540 0.107 Uiso 1 1 calc R U . . .
C87 C 0.7054(3) 0.7074(2) 0.73912(5) 0.0852(10) Uani 1 1 d . . . . .
H87A H 0.745654 0.744547 0.731748 0.128 Uiso 1 1 calc R U . . .
H87B H 0.687084 0.732477 0.753317 0.128 Uiso 1 1 calc R U . . .
H87C H 0.657013 0.699129 0.729273 0.128 Uiso 1 1 calc R U . . .
C88 C 0.6804(2) 0.5611(2) 0.75353(5) 0.0819(9) Uani 1 1 d . . . . .
H88A H 0.637130 0.551223 0.742170 0.123 Uiso 1 1 calc R U . . .
H88B H 0.654947 0.585799 0.766960 0.123 Uiso 1 1 calc R U . . .
H88C H 0.707004 0.507954 0.757506 0.123 Uiso 1 1 calc R U . . .
C89 C 1.02299(18) 0.19183(17) 0.72254(4) 0.0584(6) Uani 1 1 d . . . . .
C90 C 0.9815(3) 0.1083(2) 0.71667(7) 0.1023(13) Uani 1 1 d . . . . .
H90A H 1.006984 0.063528 0.725603 0.153 Uiso 1 1 calc R U . . .
H90B H 0.989396 0.096488 0.700642 0.153 Uiso 1 1 calc R U . . .
H90C H 0.921606 0.111327 0.720021 0.153 Uiso 1 1 calc R U . . .
C91 C 1.1176(2) 0.1842(3) 0.71837(7) 0.1066(15) Uani 1 1 d . . . . .
H91A H 1.140641 0.140199 0.727998 0.160 Uiso 1 1 calc R U . . .
H91B H 1.144746 0.237533 0.721899 0.160 Uiso 1 1 calc R U . . .
H91C H 1.127547 0.170124 0.702565 0.160 Uiso 1 1 calc R U . . .
C92 C 1.0088(3) 0.2108(3) 0.74744(5) 0.0988(13) Uani 1 1 d . . . . .
H92A H 0.948733 0.216324 0.750323 0.148 Uiso 1 1 calc R U . . .
H92B H 1.037082 0.263049 0.751401 0.148 Uiso 1 1 calc R U . . .
H92C H 1.031423 0.165044 0.756560 0.148 Uiso 1 1 calc R U . . .
Cl1 Cl 0.7699(2) 0.1147(3) 0.55721(7) 0.1171(12) Uani 0.743(9) 1 d D U P A 1
Cl2 Cl 0.63925(11) 0.02675(9) 0.58221(6) 0.0980(8) Uani 0.743(9) 1 d D U P A 1
C93 C 0.6918(5) 0.1209(5) 0.57717(16) 0.104(2) Uani 0.743(9) 1 d D U P A 1
H93A H 0.650583 0.163264 0.572268 0.125 Uiso 0.743(9) 1 calc R U P A 1
H93B H 0.716600 0.140582 0.591479 0.125 Uiso 0.743(9) 1 calc R U P A 1
Cl1A Cl 0.7591(8) 0.1019(9) 0.55527(18) 0.129(4) Uani 0.257(9) 1 d D U P A 2
Cl2A Cl 0.6546(6) 0.0607(11) 0.5958(2) 0.168(6) Uani 0.257(9) 1 d D U P A 2
C93A C 0.6649(10) 0.1162(13) 0.5695(3) 0.079(4) Uani 0.257(9) 1 d D U P A 2
H93C H 0.618703 0.098740 0.559504 0.095 Uiso 0.257(9) 1 calc R U P A 2
H93D H 0.657831 0.176704 0.572526 0.095 Uiso 0.257(9) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C6 1.413(3) . ?
N1 C9 1.406(3) . ?
N1 C44 1.409(3) . ?
N2 C21 1.410(3) . ?
N2 C28 1.413(3) . ?
N2 C43 1.413(3) . ?
N3 C46 1.415(3) . ?
N3 C51 1.411(3) . ?
N3 C58 1.414(3) . ?
N4 C47 1.412(3) . ?
N4 C73 1.403(3) . ?
N4 C84 1.401(3) . ?
N5 C50 1.138(3) . ?
N6 C49 1.141(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C1 C2 1.523(4) . ?
C2 C3 1.533(3) . ?
C2 C19 1.534(4) . ?
C2 C20 1.532(3) . ?
C3 C4 1.407(3) . ?
C3 C18 1.387(3) . ?
C4 H4 0.9400 . ?
C4 C5 1.388(3) . ?
C5 H5 0.9400 . ?
C5 C6 1.387(3) . ?
C6 C7 1.401(3) . ?
C7 C8 1.449(3) . ?
C7 C18 1.391(3) . ?
C8 C9 1.405(3) . ?
C8 C13 1.393(3) . ?
C9 C10 1.376(3) . ?
C10 H10 0.9400 . ?
C10 C11 1.389(3) . ?
C11 H11 0.9400 . ?
C11 C12 1.399(3) . ?
C12 C13 1.396(3) . ?
C12 C14 1.534(3) . ?
C13 H13 0.9400 . ?
C14 C15 1.531(4) . ?
C14 C16 1.528(4) . ?
C14 C17 1.522(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18 0.9400 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 C22 1.413(3) . ?
C21 C26 1.383(4) . ?
C22 C23 1.397(4) . ?
C22 C27 1.445(4) . ?
C23 H23 0.9400 . ?
C23 C24 1.374(5) . ?
C24 H24 0.9400 . ?
C24 C25 1.405(5) . ?
C25 H25 0.9400 . ?
C25 C26 1.389(4) . ?
C26 H26 0.9400 . ?
C27 C28 1.398(3) . ?
C27 C40 1.412(3) . ?
C28 C29 1.402(4) . ?
C29 C30 1.510(4) . ?
C29 C42 1.387(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 C31 1.585(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 C32 1.512(5) . ?
C32 C33 1.393(5) . ?
C32 C37 1.407(4) . ?
C33 H33 0.9400 . ?
C33 C34 1.368(4) . ?
C34 H34 0.9400 . ?
C34 C35 1.394(4) . ?
C35 C36 1.391(5) . ?
C35 C38 1.504(5) . ?
C36 H36 0.9400 . ?
C36 C37 1.383(5) . ?
C37 H37 0.9400 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 C39 1.567(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 C40 1.511(4) . ?
C40 C41 1.384(4) . ?
C41 H41 0.9400 . ?
C41 C42 1.390(4) . ?
C42 H42 0.9400 . ?
C43 C44 1.407(3) . ?
C43 C48 1.406(3) . ?
C44 C45 1.402(3) . ?
C45 C46 1.408(3) . ?
C45 C50 1.440(3) . ?
C46 C47 1.399(3) . ?
C47 C48 1.402(3) . ?
C48 C49 1.439(3) . ?
C51 C52 1.384(3) . ?
C51 C56 1.405(3) . ?
C52 H52 0.9400 . ?
C52 C53 1.386(4) . ?
C53 H53 0.9400 . ?
C53 C54 1.395(4) . ?
C54 H54 0.9400 . ?
C54 C55 1.377(4) . ?
C55 H55 0.9400 . ?
C55 C56 1.396(4) . ?
C56 C57 1.451(4) . ?
C57 C58 1.404(3) . ?
C57 C62 1.412(3) . ?
C58 C59 1.395(3) . ?
C59 C60 1.387(3) . ?
C59 C70 1.511(4) . ?
C60 H60 0.9400 . ?
C60 C61 1.389(4) . ?
C61 H61 0.9400 . ?
C61 C62 1.390(4) . ?
C62 C63 1.506(4) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 C64 1.574(4) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 C65 1.515(4) . ?
C65 C66 1.394(4) . ?
C65 C72 1.393(5) . ?
C66 H66 0.9400 . ?
C66 C67 1.385(4) . ?
C67 H67 0.9400 . ?
C67 C68 1.391(4) . ?
C68 C69 1.512(4) . ?
C68 C71 1.389(4) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 C70 1.576(4) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C71 H71 0.9400 . ?
C71 C72 1.376(5) . ?
C72 H72 0.9400 . ?
C73 C74 1.386(3) . ?
C73 C78 1.398(3) . ?
C74 H74 0.9400 . ?
C74 C75 1.382(3) . ?
C75 H75 0.9400 . ?
C75 C76 1.410(3) . ?
C76 C77 1.382(3) . ?
C76 C89 1.537(3) . ?
C77 H77 0.9400 . ?
C77 C78 1.394(3) . ?
C78 C79 1.449(3) . ?
C79 C80 1.391(3) . ?
C79 C84 1.406(3) . ?
C80 H80 0.9400 . ?
C80 C81 1.396(3) . ?
C81 C82 1.403(3) . ?
C81 C85 1.526(3) . ?
C82 H82 0.9400 . ?
C82 C83 1.388(3) . ?
C83 H83 0.9400 . ?
C83 C84 1.381(3) . ?
C85 C86 1.535(4) . ?
C85 C87 1.532(4) . ?
C85 C88 1.541(5) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 H86C 0.9700 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 H87C 0.9700 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 H88C 0.9700 . ?
C89 C90 1.518(5) . ?
C89 C91 1.522(5) . ?
C89 C92 1.513(4) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 H90C 0.9700 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 H91C 0.9700 . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C92 H92C 0.9700 . ?
Cl1 C93 1.709(8) . ?
Cl2 C93 1.733(7) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
Cl1A C93A 1.727(16) . ?
Cl2A C93A 1.787(16) . ?
C93A H93C 0.9800 . ?
C93A H93D 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 N1 C6 107.58(16) . . ?
C9 N1 C44 125.14(18) . . ?
C44 N1 C6 123.80(18) . . ?
C21 N2 C28 107.91(18) . . ?
C21 N2 C43 123.01(19) . . ?
C43 N2 C28 124.18(19) . . ?
C51 N3 C46 123.61(18) . . ?
C51 N3 C58 107.50(17) . . ?
C58 N3 C46 122.99(18) . . ?
C73 N4 C47 125.78(18) . . ?
C84 N4 C47 122.82(18) . . ?
C84 N4 C73 108.26(16) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 C3 111.6(2) . . ?
C1 C2 C19 108.5(2) . . ?
C1 C2 C20 108.1(2) . . ?
C3 C2 C19 107.9(2) . . ?
C20 C2 C3 111.8(2) . . ?
C20 C2 C19 108.7(2) . . ?
C4 C3 C2 119.6(2) . . ?
C18 C3 C2 122.6(2) . . ?
C18 C3 C4 117.7(2) . . ?
C3 C4 H4 118.6 . . ?
C5 C4 C3 122.7(2) . . ?
C5 C4 H4 118.6 . . ?
C4 C5 H5 121.1 . . ?
C6 C5 C4 117.9(2) . . ?
C6 C5 H5 121.1 . . ?
C5 C6 N1 129.69(19) . . ?
C5 C6 C7 121.0(2) . . ?
C7 C6 N1 109.17(19) . . ?
C6 C7 C8 106.97(19) . . ?
C18 C7 C6 119.6(2) . . ?
C18 C7 C8 133.3(2) . . ?
C9 C8 C7 107.22(18) . . ?
C13 C8 C7 133.6(2) . . ?
C13 C8 C9 119.1(2) . . ?
C8 C9 N1 109.03(19) . . ?
C10 C9 N1 128.95(19) . . ?
C10 C9 C8 122.0(2) . . ?
C9 C10 H10 121.4 . . ?
C9 C10 C11 117.3(2) . . ?
C11 C10 H10 121.4 . . ?
C10 C11 H11 118.5 . . ?
C10 C11 C12 122.9(2) . . ?
C12 C11 H11 118.5 . . ?
C11 C12 C14 122.2(2) . . ?
C13 C12 C11 118.1(2) . . ?
C13 C12 C14 119.6(2) . . ?
C8 C13 C12 120.3(2) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C12 109.0(2) . . ?
C16 C14 C12 110.0(2) . . ?
C16 C14 C15 109.3(3) . . ?
C17 C14 C12 112.1(2) . . ?
C17 C14 C15 107.8(3) . . ?
C17 C14 C16 108.7(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 C18 C7 121.0(2) . . ?
C3 C18 H18 119.5 . . ?
C7 C18 H18 119.5 . . ?
C2 C19 H19A 109.5 . . ?
C2 C19 H19B 109.5 . . ?
C2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C2 C20 H20A 109.5 . . ?
C2 C20 H20B 109.5 . . ?
C2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 108.2(2) . . ?
C26 C21 N2 128.9(2) . . ?
C26 C21 C22 122.9(2) . . ?
C21 C22 C27 107.7(2) . . ?
C23 C22 C21 118.2(3) . . ?
C23 C22 C27 134.1(2) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.2(3) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.7(3) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 117.5(3) . . ?
C21 C26 H26 121.3 . . ?
C25 C26 H26 121.3 . . ?
C28 C27 C22 107.0(2) . . ?
C28 C27 C40 119.4(2) . . ?
C40 C27 C22 133.1(2) . . ?
C27 C28 N2 109.2(2) . . ?
C27 C28 C29 123.1(2) . . ?
C29 C28 N2 126.6(2) . . ?
C28 C29 C30 123.0(2) . . ?
C42 C29 C28 114.0(2) . . ?
C42 C29 C30 120.7(3) . . ?
C29 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
C29 C30 C31 112.7(3) . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
C30 C31 H31A 108.7 . . ?
C30 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 C30 114.3(2) . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C33 C32 C31 121.7(3) . . ?
C33 C32 C37 117.2(3) . . ?
C37 C32 C31 119.7(4) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.9(3) . . ?
C34 C33 H33 119.1 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.7(4) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C38 119.9(4) . . ?
C36 C35 C34 117.6(3) . . ?
C36 C35 C38 121.1(3) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.3(3) . . ?
C37 C36 H36 119.3 . . ?
C32 C37 H37 120.4 . . ?
C36 C37 C32 119.3(4) . . ?
C36 C37 H37 120.4 . . ?
C35 C38 H38A 109.1 . . ?
C35 C38 H38B 109.1 . . ?
C35 C38 C39 112.4(3) . . ?
H38A C38 H38B 107.9 . . ?
C39 C38 H38A 109.1 . . ?
C39 C38 H38B 109.1 . . ?
C38 C39 H39A 108.9 . . ?
C38 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 C38 113.3(2) . . ?
C40 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C27 C40 C39 122.6(3) . . ?
C41 C40 C27 116.0(2) . . ?
C41 C40 C39 120.0(3) . . ?
C40 C41 H41 119.0 . . ?
C40 C41 C42 122.0(2) . . ?
C42 C41 H41 119.0 . . ?
C29 C42 C41 122.1(3) . . ?
C29 C42 H42 118.9 . . ?
C41 C42 H42 118.9 . . ?
C44 C43 N2 122.86(18) . . ?
C48 C43 N2 119.20(19) . . ?
C48 C43 C44 117.93(19) . . ?
C43 C44 N1 122.63(19) . . ?
C45 C44 N1 118.14(19) . . ?
C45 C44 C43 119.16(18) . . ?
C44 C45 C46 122.9(2) . . ?
C44 C45 C50 118.29(18) . . ?
C46 C45 C50 118.8(2) . . ?
C45 C46 N3 119.83(19) . . ?
C47 C46 N3 122.51(18) . . ?
C47 C46 C45 117.62(19) . . ?
C46 C47 N4 122.61(19) . . ?
C46 C47 C48 119.82(18) . . ?
C48 C47 N4 117.45(19) . . ?
C43 C48 C49 119.09(19) . . ?
C47 C48 C43 122.4(2) . . ?
C47 C48 C49 118.49(18) . . ?
N6 C49 C48 177.7(3) . . ?
N5 C50 C45 179.9(3) . . ?
C52 C51 N3 128.6(2) . . ?
C52 C51 C56 122.5(2) . . ?
C56 C51 N3 108.91(19) . . ?
C51 C52 H52 121.2 . . ?
C51 C52 C53 117.6(2) . . ?
C53 C52 H52 121.2 . . ?
C52 C53 H53 119.5 . . ?
C52 C53 C54 121.0(3) . . ?
C54 C53 H53 119.5 . . ?
C53 C54 H54 119.6 . . ?
C55 C54 C53 120.8(3) . . ?
C55 C54 H54 119.6 . . ?
C54 C55 H55 120.1 . . ?
C54 C55 C56 119.7(3) . . ?
C56 C55 H55 120.1 . . ?
C51 C56 C57 107.5(2) . . ?
C55 C56 C51 118.4(2) . . ?
C55 C56 C57 134.1(2) . . ?
C58 C57 C56 106.72(19) . . ?
C58 C57 C62 119.1(2) . . ?
C62 C57 C56 133.4(2) . . ?
C57 C58 N3 109.4(2) . . ?
C59 C58 N3 126.1(2) . . ?
C59 C58 C57 123.2(2) . . ?
C58 C59 C70 122.3(2) . . ?
C60 C59 C58 114.5(2) . . ?
C60 C59 C70 121.1(2) . . ?
C59 C60 H60 119.2 . . ?
C59 C60 C61 121.5(3) . . ?
C61 C60 H60 119.2 . . ?
C60 C61 H61 118.8 . . ?
C60 C61 C62 122.3(2) . . ?
C62 C61 H61 118.8 . . ?
C57 C62 C63 122.5(3) . . ?
C61 C62 C57 115.7(2) . . ?
C61 C62 C63 120.5(2) . . ?
C62 C63 H63A 108.9 . . ?
C62 C63 H63B 108.9 . . ?
C62 C63 C64 113.3(2) . . ?
H63A C63 H63B 107.7 . . ?
C64 C63 H63A 108.9 . . ?
C64 C63 H63B 108.9 . . ?
C63 C64 H64A 108.9 . . ?
C63 C64 H64B 108.9 . . ?
H64A C64 H64B 107.7 . . ?
C65 C64 C63 113.4(2) . . ?
C65 C64 H64A 108.9 . . ?
C65 C64 H64B 108.9 . . ?
C66 C65 C64 121.1(3) . . ?
C72 C65 C64 120.2(3) . . ?
C72 C65 C66 117.1(3) . . ?
C65 C66 H66 120.0 . . ?
C67 C66 C65 119.9(3) . . ?
C67 C66 H66 120.0 . . ?
C66 C67 H67 119.4 . . ?
C66 C67 C68 121.3(2) . . ?
C68 C67 H67 119.4 . . ?
C67 C68 C69 120.9(3) . . ?
C71 C68 C67 116.8(3) . . ?
C71 C68 C69 121.3(3) . . ?
C68 C69 H69A 108.9 . . ?
C68 C69 H69B 108.9 . . ?
C68 C69 C70 113.5(2) . . ?
H69A C69 H69B 107.7 . . ?
C70 C69 H69A 108.9 . . ?
C70 C69 H69B 108.9 . . ?
C59 C70 C69 112.8(2) . . ?
C59 C70 H70A 109.0 . . ?
C59 C70 H70B 109.0 . . ?
C69 C70 H70A 109.0 . . ?
C69 C70 H70B 109.0 . . ?
H70A C70 H70B 107.8 . . ?
C68 C71 H71 119.7 . . ?
C72 C71 C68 120.7(3) . . ?
C72 C71 H71 119.7 . . ?
C65 C72 H72 119.5 . . ?
C71 C72 C65 120.9(3) . . ?
C71 C72 H72 119.5 . . ?
C74 C73 N4 129.37(19) . . ?
C74 C73 C78 121.8(2) . . ?
C78 C73 N4 108.78(19) . . ?
C73 C74 H74 121.3 . . ?
C75 C74 C73 117.4(2) . . ?
C75 C74 H74 121.3 . . ?
C74 C75 H75 118.7 . . ?
C74 C75 C76 122.6(2) . . ?
C76 C75 H75 118.7 . . ?
C75 C76 C89 119.7(2) . . ?
C77 C76 C75 118.4(2) . . ?
C77 C76 C89 121.9(2) . . ?
C76 C77 H77 119.8 . . ?
C76 C77 C78 120.4(2) . . ?
C78 C77 H77 119.8 . . ?
C73 C78 C79 107.32(18) . . ?
C77 C78 C73 119.4(2) . . ?
C77 C78 C79 133.3(2) . . ?
C80 C79 C78 133.7(2) . . ?
C80 C79 C84 119.4(2) . . ?
C84 C79 C78 106.84(19) . . ?
C79 C80 H80 119.5 . . ?
C79 C80 C81 121.0(2) . . ?
C81 C80 H80 119.5 . . ?
C80 C81 C82 117.5(2) . . ?
C80 C81 C85 119.9(2) . . ?
C82 C81 C85 122.6(2) . . ?
C81 C82 H82 118.5 . . ?
C83 C82 C81 123.0(2) . . ?
C83 C82 H82 118.5 . . ?
C82 C83 H83 121.0 . . ?
C84 C83 C82 118.0(2) . . ?
C84 C83 H83 121.0 . . ?
N4 C84 C79 108.77(19) . . ?
C83 C84 N4 129.99(19) . . ?
C83 C84 C79 121.2(2) . . ?
C81 C85 C86 110.4(2) . . ?
C81 C85 C87 112.5(2) . . ?
C81 C85 C88 108.6(2) . . ?
C86 C85 C88 109.5(2) . . ?
C87 C85 C86 107.0(3) . . ?
C87 C85 C88 108.8(3) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C89 C76 108.9(2) . . ?
C90 C89 C91 108.7(3) . . ?
C91 C89 C76 109.4(2) . . ?
C92 C89 C76 112.1(2) . . ?
C92 C89 C90 109.2(3) . . ?
C92 C89 C91 108.6(3) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
Cl1 C93 Cl2 114.6(5) . . ?
Cl1 C93 H93A 108.6 . . ?
Cl1 C93 H93B 108.6 . . ?
Cl2 C93 H93A 108.6 . . ?
Cl2 C93 H93B 108.6 . . ?
H93A C93 H93B 107.6 . . ?
Cl1A C93A Cl2A 115.8(11) . . ?
Cl1A C93A H93C 108.3 . . ?
Cl1A C93A H93D 108.3 . . ?
Cl2A C93A H93C 108.3 . . ?
Cl2A C93A H93D 108.3 . . ?
H93C C93A H93D 107.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C6 C7 C8 -1.7(3) . . . . ?
N1 C6 C7 C18 -178.5(2) . . . . ?
N1 C9 C10 C11 -175.8(2) . . . . ?
N1 C44 C45 C46 -173.7(2) . . . . ?
N1 C44 C45 C50 5.4(3) . . . . ?
N2 C21 C22 C23 -179.0(2) . . . . ?
N2 C21 C22 C27 -1.4(3) . . . . ?
N2 C21 C26 C25 179.3(2) . . . . ?
N2 C28 C29 C30 21.3(4) . . . . ?
N2 C28 C29 C42 -175.6(2) . . . . ?
N2 C43 C44 N1 -2.5(3) . . . . ?
N2 C43 C44 C45 -179.6(2) . . . . ?
N2 C43 C48 C47 175.9(2) . . . . ?
N2 C43 C48 C49 -3.9(3) . . . . ?
N3 C46 C47 N4 -3.5(3) . . . . ?
N3 C46 C47 C48 -179.4(2) . . . . ?
N3 C51 C52 C53 -177.2(2) . . . . ?
N3 C51 C56 C55 178.8(2) . . . . ?
N3 C51 C56 C57 -1.5(3) . . . . ?
N3 C58 C59 C60 -176.9(2) . . . . ?
N3 C58 C59 C70 19.6(4) . . . . ?
N4 C47 C48 C43 -172.0(2) . . . . ?
N4 C47 C48 C49 7.8(3) . . . . ?
N4 C73 C74 C75 178.2(2) . . . . ?
N4 C73 C78 C77 -178.7(2) . . . . ?
N4 C73 C78 C79 1.3(3) . . . . ?
C1 C2 C3 C4 -48.2(3) . . . . ?
C1 C2 C3 C18 135.7(3) . . . . ?
C2 C3 C4 C5 -177.3(2) . . . . ?
C2 C3 C18 C7 176.4(2) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C4 C3 C18 C7 0.2(4) . . . . ?
C4 C5 C6 N1 177.0(2) . . . . ?
C4 C5 C6 C7 1.2(4) . . . . ?
C5 C6 C7 C8 174.8(2) . . . . ?
C5 C6 C7 C18 -1.9(4) . . . . ?
C6 N1 C9 C8 -0.2(2) . . . . ?
C6 N1 C9 C10 -179.3(2) . . . . ?
C6 N1 C44 C43 -103.8(3) . . . . ?
C6 N1 C44 C45 73.3(3) . . . . ?
C6 C7 C8 C9 1.6(3) . . . . ?
C6 C7 C8 C13 -175.0(3) . . . . ?
C6 C7 C18 C3 1.2(4) . . . . ?
C7 C8 C9 N1 -0.8(3) . . . . ?
C7 C8 C9 C10 178.3(2) . . . . ?
C7 C8 C13 C12 176.4(3) . . . . ?
C8 C7 C18 C3 -174.5(2) . . . . ?
C8 C9 C10 C11 5.3(3) . . . . ?
C9 N1 C6 C5 -174.9(2) . . . . ?
C9 N1 C6 C7 1.3(2) . . . . ?
C9 N1 C44 C43 52.5(3) . . . . ?
C9 N1 C44 C45 -130.4(2) . . . . ?
C9 C8 C13 C12 0.2(3) . . . . ?
C9 C10 C11 C12 -1.8(4) . . . . ?
C10 C11 C12 C13 -2.4(4) . . . . ?
C10 C11 C12 C14 176.0(2) . . . . ?
C11 C12 C13 C8 3.1(4) . . . . ?
C11 C12 C14 C15 -116.0(3) . . . . ?
C11 C12 C14 C16 124.2(3) . . . . ?
C11 C12 C14 C17 3.2(4) . . . . ?
C13 C8 C9 N1 176.3(2) . . . . ?
C13 C8 C9 C10 -4.5(3) . . . . ?
C13 C12 C14 C15 62.3(3) . . . . ?
C13 C12 C14 C16 -57.4(3) . . . . ?
C13 C12 C14 C17 -178.5(3) . . . . ?
C14 C12 C13 C8 -175.3(2) . . . . ?
C18 C3 C4 C5 -1.0(4) . . . . ?
C18 C7 C8 C9 177.7(3) . . . . ?
C18 C7 C8 C13 1.1(5) . . . . ?
C19 C2 C3 C4 71.1(3) . . . . ?
C19 C2 C3 C18 -105.0(3) . . . . ?
C20 C2 C3 C4 -169.4(2) . . . . ?
C20 C2 C3 C18 14.5(3) . . . . ?
C21 N2 C28 C27 0.4(2) . . . . ?
C21 N2 C28 C29 -167.6(2) . . . . ?
C21 N2 C43 C44 -104.3(3) . . . . ?
C21 N2 C43 C48 77.1(3) . . . . ?
C21 C22 C23 C24 -0.6(4) . . . . ?
C21 C22 C27 C28 1.6(3) . . . . ?
C21 C22 C27 C40 173.4(3) . . . . ?
C22 C21 C26 C25 1.9(4) . . . . ?
C22 C23 C24 C25 1.5(5) . . . . ?
C22 C27 C28 N2 -1.2(3) . . . . ?
C22 C27 C28 C29 167.2(2) . . . . ?
C22 C27 C40 C39 -15.2(4) . . . . ?
C22 C27 C40 C41 178.5(3) . . . . ?
C23 C22 C27 C28 178.8(3) . . . . ?
C23 C22 C27 C40 -9.5(5) . . . . ?
C23 C24 C25 C26 -0.7(5) . . . . ?
C24 C25 C26 C21 -1.0(4) . . . . ?
C26 C21 C22 C23 -1.2(4) . . . . ?
C26 C21 C22 C27 176.5(2) . . . . ?
C27 C22 C23 C24 -177.5(3) . . . . ?
C27 C28 C29 C30 -145.1(3) . . . . ?
C27 C28 C29 C42 18.0(3) . . . . ?
C27 C40 C41 C42 14.4(4) . . . . ?
C28 N2 C21 C22 0.6(2) . . . . ?
C28 N2 C21 C26 -177.1(2) . . . . ?
C28 N2 C43 C44 47.9(3) . . . . ?
C28 N2 C43 C48 -130.7(2) . . . . ?
C28 C27 C40 C39 155.7(2) . . . . ?
C28 C27 C40 C41 -10.6(3) . . . . ?
C28 C29 C30 C31 65.7(3) . . . . ?
C28 C29 C42 C41 -14.2(4) . . . . ?
C29 C30 C31 C32 14.3(4) . . . . ?
C30 C29 C42 C41 149.3(3) . . . . ?
C30 C31 C32 C33 -99.1(4) . . . . ?
C30 C31 C32 C37 67.1(4) . . . . ?
C31 C32 C33 C34 153.4(3) . . . . ?
C31 C32 C37 C36 -153.9(3) . . . . ?
C32 C33 C34 C35 -0.9(5) . . . . ?
C33 C32 C37 C36 12.9(4) . . . . ?
C33 C34 C35 C36 14.9(4) . . . . ?
C33 C34 C35 C38 -151.7(3) . . . . ?
C34 C35 C36 C37 -15.0(5) . . . . ?
C34 C35 C38 C39 99.2(4) . . . . ?
C35 C36 C37 C32 1.0(5) . . . . ?
C35 C38 C39 C40 -14.6(5) . . . . ?
C36 C35 C38 C39 -66.9(4) . . . . ?
C37 C32 C33 C34 -13.1(4) . . . . ?
C38 C35 C36 C37 151.5(3) . . . . ?
C38 C39 C40 C27 -66.0(4) . . . . ?
C38 C39 C40 C41 99.8(3) . . . . ?
C39 C40 C41 C42 -152.3(3) . . . . ?
C40 C27 C28 N2 -174.3(2) . . . . ?
C40 C27 C28 C29 -5.9(3) . . . . ?
C40 C41 C42 C29 -1.7(4) . . . . ?
C42 C29 C30 C31 -96.2(3) . . . . ?
C43 N2 C21 C22 156.7(2) . . . . ?
C43 N2 C21 C26 -21.0(4) . . . . ?
C43 N2 C28 C27 -155.3(2) . . . . ?
C43 N2 C28 C29 36.7(3) . . . . ?
C43 C44 C45 C46 3.5(3) . . . . ?
C43 C44 C45 C50 -177.4(2) . . . . ?
C44 N1 C6 C5 -15.1(4) . . . . ?
C44 N1 C6 C7 161.1(2) . . . . ?
C44 N1 C9 C8 -159.7(2) . . . . ?
C44 N1 C9 C10 21.2(4) . . . . ?
C44 C43 C48 C47 -2.8(3) . . . . ?
C44 C43 C48 C49 177.4(2) . . . . ?
C44 C45 C46 N3 175.7(2) . . . . ?
C44 C45 C46 C47 -2.3(3) . . . . ?
C45 C46 C47 N4 174.4(2) . . . . ?
C45 C46 C47 C48 -1.5(3) . . . . ?
C46 N3 C51 C52 -26.5(4) . . . . ?
C46 N3 C51 C56 153.9(2) . . . . ?
C46 N3 C58 C57 -152.8(2) . . . . ?
C46 N3 C58 C59 40.4(3) . . . . ?
C46 C47 C48 C43 4.1(3) . . . . ?
C46 C47 C48 C49 -176.1(2) . . . . ?
C47 N4 C73 C74 20.7(4) . . . . ?
C47 N4 C73 C78 -162.0(2) . . . . ?
C47 N4 C84 C79 162.5(2) . . . . ?
C47 N4 C84 C83 -14.2(4) . . . . ?
C48 C43 C44 N1 176.2(2) . . . . ?
C48 C43 C44 C45 -0.9(3) . . . . ?
C50 C45 C46 N3 -3.4(3) . . . . ?
C50 C45 C46 C47 178.6(2) . . . . ?
C51 N3 C46 C45 80.2(3) . . . . ?
C51 N3 C46 C47 -102.0(3) . . . . ?
C51 N3 C58 C57 1.0(2) . . . . ?
C51 N3 C58 C59 -165.9(2) . . . . ?
C51 C52 C53 C54 -1.7(4) . . . . ?
C51 C56 C57 C58 2.0(3) . . . . ?
C51 C56 C57 C62 171.9(3) . . . . ?
C52 C51 C56 C55 -0.9(4) . . . . ?
C52 C51 C56 C57 178.9(2) . . . . ?
C52 C53 C54 C55 -0.4(5) . . . . ?
C53 C54 C55 C56 2.0(5) . . . . ?
C54 C55 C56 C51 -1.3(4) . . . . ?
C54 C55 C56 C57 179.0(3) . . . . ?
C55 C56 C57 C58 -178.2(3) . . . . ?
C55 C56 C57 C62 -8.4(5) . . . . ?
C56 C51 C52 C53 2.4(4) . . . . ?
C56 C57 C58 N3 -1.9(3) . . . . ?
C56 C57 C58 C59 165.4(2) . . . . ?
C56 C57 C62 C61 -179.5(3) . . . . ?
C56 C57 C62 C63 -12.3(5) . . . . ?
C57 C58 C59 C60 18.0(3) . . . . ?
C57 C58 C59 C70 -145.5(2) . . . . ?
C57 C62 C63 C64 -71.4(4) . . . . ?
C58 N3 C46 C45 -130.3(2) . . . . ?
C58 N3 C46 C47 47.6(3) . . . . ?
C58 N3 C51 C52 180.0(2) . . . . ?
C58 N3 C51 C56 0.3(2) . . . . ?
C58 C57 C62 C61 -10.7(4) . . . . ?
C58 C57 C62 C63 156.5(3) . . . . ?
C58 C59 C60 C61 -13.4(4) . . . . ?
C58 C59 C70 C69 65.1(3) . . . . ?
C59 C60 C61 C62 -3.1(5) . . . . ?
C60 C59 C70 C69 -97.3(3) . . . . ?
C60 C61 C62 C57 15.3(4) . . . . ?
C60 C61 C62 C63 -152.1(3) . . . . ?
C61 C62 C63 C64 95.2(3) . . . . ?
C62 C57 C58 N3 -173.4(2) . . . . ?
C62 C57 C58 C59 -6.1(4) . . . . ?
C62 C63 C64 C65 -7.7(4) . . . . ?
C63 C64 C65 C66 92.6(4) . . . . ?
C63 C64 C65 C72 -72.5(4) . . . . ?
C64 C65 C66 C67 -151.0(3) . . . . ?
C64 C65 C72 C71 151.0(3) . . . . ?
C65 C66 C67 C68 0.0(4) . . . . ?
C66 C65 C72 C71 -14.8(4) . . . . ?
C66 C67 C68 C69 154.0(3) . . . . ?
C66 C67 C68 C71 -14.6(4) . . . . ?
C67 C68 C69 C70 -101.3(3) . . . . ?
C67 C68 C71 C72 14.5(4) . . . . ?
C68 C69 C70 C59 16.2(3) . . . . ?
C68 C71 C72 C65 0.1(5) . . . . ?
C69 C68 C71 C72 -154.0(3) . . . . ?
C70 C59 C60 C61 150.3(3) . . . . ?
C71 C68 C69 C70 66.8(4) . . . . ?
C72 C65 C66 C67 14.6(4) . . . . ?
C73 N4 C47 C46 56.7(3) . . . . ?
C73 N4 C47 C48 -127.3(2) . . . . ?
C73 N4 C84 C79 1.5(3) . . . . ?
C73 N4 C84 C83 -175.1(2) . . . . ?
C73 C74 C75 C76 -0.6(4) . . . . ?
C73 C78 C79 C80 175.8(3) . . . . ?
C73 C78 C79 C84 -0.4(3) . . . . ?
C74 C73 C78 C77 -1.3(3) . . . . ?
C74 C73 C78 C79 178.8(2) . . . . ?
C74 C75 C76 C77 -0.1(4) . . . . ?
C74 C75 C76 C89 -179.3(2) . . . . ?
C75 C76 C77 C78 0.2(4) . . . . ?
C75 C76 C89 C90 -61.7(3) . . . . ?
C75 C76 C89 C91 56.9(4) . . . . ?
C75 C76 C89 C92 177.3(3) . . . . ?
C76 C77 C78 C73 0.5(4) . . . . ?
C76 C77 C78 C79 -179.6(2) . . . . ?
C77 C76 C89 C90 119.1(3) . . . . ?
C77 C76 C89 C91 -122.3(3) . . . . ?
C77 C76 C89 C92 -1.9(4) . . . . ?
C77 C78 C79 C80 -4.1(5) . . . . ?
C77 C78 C79 C84 179.7(3) . . . . ?
C78 C73 C74 C75 1.3(3) . . . . ?
C78 C79 C80 C81 -175.2(3) . . . . ?
C78 C79 C84 N4 -0.7(3) . . . . ?
C78 C79 C84 C83 176.3(2) . . . . ?
C79 C80 C81 C82 -0.1(4) . . . . ?
C79 C80 C81 C85 177.7(2) . . . . ?
C80 C79 C84 N4 -177.5(2) . . . . ?
C80 C79 C84 C83 -0.5(4) . . . . ?
C80 C81 C82 C83 -0.5(4) . . . . ?
C80 C81 C85 C86 54.3(3) . . . . ?
C80 C81 C85 C87 173.8(3) . . . . ?
C80 C81 C85 C88 -65.8(3) . . . . ?
C81 C82 C83 C84 0.6(4) . . . . ?
C82 C81 C85 C86 -128.0(3) . . . . ?
C82 C81 C85 C87 -8.5(4) . . . . ?
C82 C81 C85 C88 111.9(3) . . . . ?
C82 C83 C84 N4 176.2(2) . . . . ?
C82 C83 C84 C79 -0.1(4) . . . . ?
C84 N4 C47 C46 -100.9(3) . . . . ?
C84 N4 C47 C48 75.1(3) . . . . ?
C84 N4 C73 C74 -179.0(2) . . . . ?
C84 N4 C73 C78 -1.8(2) . . . . ?
C84 C79 C80 C81 0.6(4) . . . . ?
C85 C81 C82 C83 -178.2(3) . . . . ?
C89 C76 C77 C78 179.4(2) . . . . ?

_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_240919lu_lch_5_0m
_database_code_depnum_ccdc_archive 'CCDC 2444969'
loop_
_audit_author_name
_audit_author_address
'Xiong Xiao'
;Nanjing University
China
;
_audit_update_record             
;
2025-06-05 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;
_audit_creation_date             2025-06-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.22 svn.r631f81ec for OlexSys, GUI svn.r7248)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H52 N6, 2(C H2 Cl2)'
_chemical_formula_sum            'C78 H56 Cl4 N6'
_chemical_formula_weight         1219.08
_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                   13.5469(10)
_cell_length_b                   23.8140(14)
_cell_length_c                   19.6420(12)
_cell_angle_alpha                90
_cell_angle_beta                 108.456(2)
_cell_angle_gamma                90
_cell_volume                     6010.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      25.314
_cell_measurement_theta_min      2.258
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_T_max  0.0916
_exptl_absorpt_correction_T_min  0.0634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1119 before and 0.0530 after correction.
The Ratio of minimum to maximum transmission is 0.6921.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46429
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.382
_diffrn_reflns_theta_min         1.801
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7229
_reflns_number_total             11012
_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 V8.40B (?, 2016)'
_computing_data_collection       'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1011
_refine_ls_number_reflns         11012
_refine_ls_number_restraints     718
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0760
_refine_ls_restrained_S_all      1.045
_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)+(0.0981P)²+7.3358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1930
_refine_ls_wR_factor_ref         0.2268
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Cl2A-Cl1A
 2.9 with sigma of 0.02
 Cl3-C78 \\sim Cl3A-C78A
 with sigma of 0.02
 Cl4-C78 \\sim Cl4A-C78A
 with sigma of 0.02
 Cl3-Cl4 \\sim Cl3A-Cl4A
 with sigma of 0.04
 C9-C8 \\sim C9-C8A
 with sigma of 0.02
 C13-C14 \\sim C13-C14A
 with sigma of 0.02
 C2-C1 \\sim C2A-C1A
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C2-C14 \\sim C2A-C14A
 with sigma of 0.02
 C8-C7 \\sim C8A-C7A
 with sigma of 0.02
 C6-C5 \\sim C6A-C5A
 with sigma of 0.02
 C6-C1 \\sim C6A-C1A
 with sigma of 0.02
 C5-C4 \\sim C5A-C4A
 with sigma of 0.02
 C5-C7 \\sim C5A-C7A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C9-C7 \\sim C9-C7A
 with sigma of 0.04
 C13-C2 \\sim C13-C2A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C8-C5 \\sim C8A-C5A
 with sigma of 0.04
 C6-C4 \\sim C6A-C4A
 with sigma of 0.04
 C6-C7 \\sim C6A-C7A
 with sigma of 0.04
 C5-C1 \\sim C5A-C1A
 with sigma of 0.04
 C5-C3 \\sim C5A-C3A
 with sigma of 0.04
 C1-C3 \\sim C1A-C3A
 with sigma of 0.04
 C1-C14 \\sim C1A-C14A
 with sigma of 0.04
 C3-C14 \\sim C3A-C14A
 with sigma of 0.04
 C4-C7 \\sim C4A-C7A
 with sigma of 0.04
 C38-C39 \\sim C38-C39A
 with sigma of 0.02
 C39-C40 \\sim C39A-C40A
 with sigma of 0.02
 C41-C42 \\sim C41A-C42A
 with sigma of 0.02
 C41-C48 \\sim C41A-C48A
 with sigma of 0.02
 C41-C40 \\sim C41A-C40A
 with sigma of 0.02
 C46-C45 \\sim C46-C45A
 with sigma of 0.02
 C47-C48 \\sim C47A-C48A
 with sigma of 0.02
 C47-C44 \\sim C47A-C44A
 with sigma of 0.02
 C42-C43 \\sim C42A-C43A
 with sigma of 0.02
 C44-C43 \\sim C44A-C43A
 with sigma of 0.02
 C44-C45 \\sim C44A-C45A
 with sigma of 0.02
 C38-C40 \\sim C38-C40A
 with sigma of 0.04
 C39-C41 \\sim C39A-C41A
 with sigma of 0.04
 C41-C47 \\sim C41A-C47A
 with sigma of 0.04
 C41-C43 \\sim C41A-C43A
 with sigma of 0.04
 C46-C44 \\sim C46-C44A
 with sigma of 0.04
 C47-C43 \\sim C47A-C43A
 with sigma of 0.04
 C47-C45 \\sim C47A-C45A
 with sigma of 0.04
 C42-C48 \\sim C42A-C48A
 with sigma of 0.04
 C42-C44 \\sim C42A-C44A
 with sigma of 0.04
 C42-C40 \\sim C42A-C40A
 with sigma of 0.04
 C48-C44 \\sim C48A-C44A
 with sigma of 0.04
 C48-C40 \\sim C48A-C40A
 with sigma of 0.04
 C43-C45 \\sim C43A-C45A
 with sigma of 0.04
 Cl2A-C77A \\sim Cl1-C77 \\sim Cl1A-C77A \\sim Cl2-C77
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Cl3 \\sim Cl4 \\sim C78 \\sim Cl3A \\sim Cl4A \\sim C78A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C14
\\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A
\\sim C14A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C47 \\sim
C48 \\sim C39A \\sim C40A \\sim C41A \\sim C42A \\sim C43A \\sim C44A \\sim
C45A \\sim C47A \\sim C48A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Cl1 \\sim Cl2 \\sim C77 \\sim Cl1A \\sim Cl2A \\sim C77A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Others
 Sof(H13C)=Sof(H13D)=Sof(H46C)=Sof(H46D)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(C3A)=
 Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7AA)=
 Sof(H7AB)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C39A)=
 Sof(H39C)=Sof(H39D)=Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C41A)=Sof(C42A)=
 Sof(H42A)=Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(C45A)=Sof(H45C)=Sof(H45D)=
 Sof(C47A)=Sof(H47A)=Sof(C48A)=Sof(H48A)=Sof(Cl3A)=Sof(Cl4A)=Sof(C78A)=
 Sof(H78C)=Sof(H78D)=1-FVAR(1)
 Sof(H13A)=Sof(H13B)=Sof(H46A)=Sof(H46B)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(C3)=
 Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7A)=Sof(H7B)=
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C39)=Sof(H39A)=
 Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(C42)=Sof(H42)=Sof(C43)=
 Sof(H43)=Sof(C44)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C47)=Sof(H47)=Sof(C48)=
 Sof(H48)=Sof(Cl3)=Sof(Cl4)=Sof(C78)=Sof(H78B)=Sof(H78A)=FVAR(1)
 Sof(Cl1A)=Sof(Cl2A)=Sof(C77A)=Sof(H77C)=Sof(H77D)=1-FVAR(2)
 Sof(Cl1)=Sof(Cl2)=Sof(C77)=Sof(H77A)=Sof(H77B)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C13(H13C,H13D), C46(H46A,H46B), C46(H46C,H46D), C7(H7A,H7B),
 C8(H8A,H8B), C14(H14A,H14B), C39(H39A,H39B), C40(H40A,H40B), C45(H45A,H45B),
 C7A(H7AA,H7AB), C8A(H8AA,H8AB), C14A(H14C,H14D), C39A(H39C,H39D), C40A(H40C,
 H40D), C45A(H45C,H45D), C77(H77A,H77B), C77A(H77C,H77D), C78(H78B,H78A),
 C78A(H78C,H78D)
4.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C36(H36),
 C37(H37), C49(H49), C50(H50), C51(H51), C52(H52), C56(H56), C57(H57), C58(H58),
  C59(H59), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66),
 C67(H67), C71(H71), C72(H72), C73(H73), C74(H74), C76(H76), C1(H1), C3(H3),
 C4(H4), C6(H6), C42(H42), C43(H43), C47(H47), C48(H48), C1A(H1A), C3A(H3A),
 C4A(H4A), C6A(H6A), C42A(H42A), C43A(H43A), C47A(H47A), C48A(H48A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.4925(2) 0.64695(11) 0.63715(15) 0.0383(7) Uani 1 1 d . . . . .
N2 N 0.6040(3) 0.51792(13) 0.69532(18) 0.0527(8) Uani 1 1 d . . . . .
N3 N 0.8349(2) 0.58999(11) 0.79133(15) 0.0362(6) Uani 1 1 d . . . . .
N4 N 0.8928(2) 0.70666(11) 0.81934(15) 0.0374(7) Uani 1 1 d . . . . .
N5 N 0.7669(3) 0.83772(13) 0.76052(19) 0.0542(9) Uani 1 1 d . . . . .
N6 N 0.5577(2) 0.76290(11) 0.65358(15) 0.0371(6) Uani 1 1 d . . . . .
C9 C 0.3750(3) 0.81294(18) 0.4877(2) 0.0519(10) Uani 1 1 d D . . . .
C10 C 0.4266(3) 0.80069(15) 0.56048(19) 0.0418(8) Uani 1 1 d . . . . .
C11 C 0.5104(3) 0.76266(14) 0.57861(18) 0.0374(8) Uani 1 1 d . . . . .
C12 C 0.5480(3) 0.73733(15) 0.5274(2) 0.0454(9) Uani 1 1 d . . . . .
C13 C 0.6609(3) 0.72173(17) 0.5401(2) 0.0529(10) Uani 1 1 d D . . . .
H13A H 0.665198 0.696346 0.501185 0.064 Uiso 0.659(4) 1 calc R U P A 1
H13B H 0.687327 0.701023 0.585972 0.064 Uiso 0.659(4) 1 calc R U P A 1
H13C H 0.663828 0.683312 0.521540 0.064 Uiso 0.341(4) 1 calc R U P A 2
H13D H 0.697594 0.721163 0.592386 0.064 Uiso 0.341(4) 1 calc R U P A 2
C15 C 0.4804(3) 0.74052(17) 0.4574(2) 0.0539(10) Uani 1 1 d . . . . .
H15 H 0.492073 0.716988 0.421663 0.065 Uiso 1 1 calc R U . . .
C16 C 0.3964(3) 0.7773(2) 0.4385(2) 0.0602(12) Uani 1 1 d . . . . .
H16 H 0.352077 0.777922 0.390130 0.072 Uiso 1 1 calc R U . . .
C17 C 0.4223(3) 0.82496(15) 0.6272(2) 0.0443(9) Uani 1 1 d . . . . .
C18 C 0.5027(3) 0.80042(14) 0.68366(19) 0.0388(8) Uani 1 1 d . . . . .
C19 C 0.5161(3) 0.81184(15) 0.7548(2) 0.0485(9) Uani 1 1 d . . . . .
H19 H 0.570043 0.794362 0.791940 0.058 Uiso 1 1 calc R U . . .
C20 C 0.4480(4) 0.84987(17) 0.7705(3) 0.0598(11) Uani 1 1 d . . . . .
H20 H 0.455362 0.858386 0.819113 0.072 Uiso 1 1 calc R U . . .
C21 C 0.3699(4) 0.87532(17) 0.7159(3) 0.0639(12) Uani 1 1 d . . . . .
H21 H 0.325151 0.901663 0.727661 0.077 Uiso 1 1 calc R U . . .
C22 C 0.3559(3) 0.86320(17) 0.6452(3) 0.0582(11) Uani 1 1 d . . . . .
H22 H 0.301244 0.880672 0.608454 0.070 Uiso 1 1 calc R U . . .
C23 C 0.6313(3) 0.56342(15) 0.70478(19) 0.0409(8) Uani 1 1 d . . . . .
C24 C 0.6645(3) 0.62154(13) 0.71702(18) 0.0368(8) Uani 1 1 d . . . . .
C25 C 0.7649(3) 0.63405(13) 0.76130(17) 0.0352(7) Uani 1 1 d . . . . .
C26 C 0.7935(3) 0.69077(13) 0.77412(17) 0.0355(7) Uani 1 1 d . . . . .
C27 C 0.7214(3) 0.73234(13) 0.73946(18) 0.0369(8) Uani 1 1 d . . . . .
C28 C 0.6228(3) 0.71948(13) 0.69235(17) 0.0361(7) Uani 1 1 d . . . . .
C29 C 0.5919(3) 0.66286(14) 0.68212(18) 0.0359(7) Uani 1 1 d . . . . .
C30 C 0.7490(3) 0.79099(15) 0.75199(18) 0.0402(8) Uani 1 1 d . . . . .
C31 C 0.8213(3) 0.55228(13) 0.84284(18) 0.0376(8) Uani 1 1 d . . . . .
C32 C 0.9152(3) 0.52260(13) 0.87179(18) 0.0381(8) Uani 1 1 d . . . . .
C33 C 0.9904(3) 0.54471(13) 0.83958(18) 0.0374(8) Uani 1 1 d . . . . .
C34 C 0.9383(3) 0.58612(13) 0.79005(18) 0.0378(8) Uani 1 1 d . . . . .
C35 C 0.9809(3) 0.60961(15) 0.7403(2) 0.0464(9) Uani 1 1 d . . . . .
C36 C 1.0872(3) 0.60138(16) 0.7567(2) 0.0520(10) Uani 1 1 d . . . . .
H36 H 1.124443 0.623582 0.732939 0.062 Uiso 1 1 calc R U . . .
C37 C 1.1410(3) 0.56204(17) 0.8065(2) 0.0528(10) Uani 1 1 d . . . . .
H37 H 1.213734 0.557831 0.815502 0.063 Uiso 1 1 calc R U . . .
C38 C 1.0917(3) 0.52853(15) 0.8438(2) 0.0442(9) Uani 1 1 d D . . . .
C46 C 0.9171(4) 0.62766(18) 0.6656(2) 0.0580(11) Uani 1 1 d D . . . .
H46A H 0.962910 0.647928 0.643329 0.070 Uiso 0.659(4) 1 calc R U P A 1
H46B H 0.862811 0.654231 0.669179 0.070 Uiso 0.659(4) 1 calc R U P A 1
H46C H 0.948755 0.661807 0.652526 0.070 Uiso 0.341(4) 1 calc R U P A 2
H46D H 0.846172 0.637545 0.665611 0.070 Uiso 0.341(4) 1 calc R U P A 2
C49 C 0.9199(3) 0.48177(14) 0.92415(19) 0.0448(9) Uani 1 1 d . . . . .
H49 H 0.980871 0.459695 0.943149 0.054 Uiso 1 1 calc R U . . .
C50 C 0.8362(3) 0.47398(15) 0.9476(2) 0.0488(9) Uani 1 1 d . . . . .
H50 H 0.839392 0.446377 0.983184 0.059 Uiso 1 1 calc R U . . .
C51 C 0.7457(3) 0.50602(15) 0.9201(2) 0.0497(10) Uani 1 1 d . . . . .
H51 H 0.689311 0.500576 0.938397 0.060 Uiso 1 1 calc R U . . .
C52 C 0.7369(3) 0.54524(15) 0.86716(19) 0.0441(9) Uani 1 1 d . . . . .
H52 H 0.675155 0.566684 0.848012 0.053 Uiso 1 1 calc R U . . .
C53 C 0.9682(3) 0.73794(13) 0.80032(19) 0.0391(8) Uani 1 1 d . . . . .
C54 C 1.0582(3) 0.74224(14) 0.8604(2) 0.0425(8) Uani 1 1 d . . . . .
C55 C 1.0378(3) 0.71146(14) 0.91828(19) 0.0407(8) Uani 1 1 d . . . . .
C56 C 1.0964(3) 0.70152(17) 0.9894(2) 0.0511(10) Uani 1 1 d . . . . .
H56 H 1.165979 0.714758 1.008087 0.061 Uiso 1 1 calc R U . . .
C57 C 1.0511(4) 0.67197(18) 1.0322(2) 0.0565(11) Uani 1 1 d . . . . .
H57 H 1.090479 0.664288 1.080690 0.068 Uiso 1 1 calc R U . . .
C58 C 0.9494(3) 0.65337(16) 1.0058(2) 0.0509(10) Uani 1 1 d . . . . .
H58 H 0.920110 0.633598 1.036787 0.061 Uiso 1 1 calc R U . . .
C59 C 0.8892(3) 0.66280(14) 0.93533(18) 0.0411(8) Uani 1 1 d . . . . .
H59 H 0.818859 0.650617 0.917564 0.049 Uiso 1 1 calc R U . . .
C60 C 0.9360(3) 0.69080(13) 0.89193(18) 0.0359(7) Uani 1 1 d . . . . .
C61 C 1.1438(3) 0.77242(16) 0.8559(3) 0.0551(10) Uani 1 1 d . . . . .
H61 H 1.204231 0.776307 0.896615 0.066 Uiso 1 1 calc R U . . .
C62 C 1.1391(4) 0.79647(17) 0.7916(3) 0.0628(12) Uani 1 1 d . . . . .
H62 H 1.196472 0.817856 0.788012 0.075 Uiso 1 1 calc R U . . .
C63 C 1.0525(4) 0.79013(17) 0.7318(3) 0.0615(12) Uani 1 1 d . . . . .
H63 H 1.052712 0.806100 0.687553 0.074 Uiso 1 1 calc R U . . .
C64 C 0.9645(3) 0.76088(16) 0.7346(2) 0.0518(10) Uani 1 1 d . . . . .
H64 H 0.904825 0.756890 0.693472 0.062 Uiso 1 1 calc R U . . .
C65 C 0.1998(4) 0.6955(2) 0.6364(3) 0.0695(13) Uani 1 1 d . . . . .
H65 H 0.131419 0.706809 0.633679 0.083 Uiso 1 1 calc R U . . .
C66 C 0.2817(4) 0.70593(18) 0.6989(3) 0.0605(11) Uani 1 1 d . . . . .
H66 H 0.267897 0.723226 0.738474 0.073 Uiso 1 1 calc R U . . .
C67 C 0.3824(3) 0.69169(15) 0.7043(2) 0.0486(9) Uani 1 1 d . . . . .
H67 H 0.438239 0.698561 0.747087 0.058 Uiso 1 1 calc R U . . .
C68 C 0.3995(3) 0.66702(14) 0.6453(2) 0.0424(8) Uani 1 1 d . . . . .
C69 C 0.3174(3) 0.65440(16) 0.5824(2) 0.0490(9) Uani 1 1 d . . . . .
C70 C 0.3624(3) 0.62528(15) 0.5346(2) 0.0477(9) Uani 1 1 d . . . . .
C71 C 0.3202(4) 0.60350(19) 0.4661(2) 0.0632(12) Uani 1 1 d . . . . .
H71 H 0.247637 0.605971 0.441577 0.076 Uiso 1 1 calc R U . . .
C72 C 0.3862(4) 0.5781(2) 0.4342(3) 0.0712(13) Uani 1 1 d . . . . .
H72 H 0.358263 0.563128 0.387108 0.085 Uiso 1 1 calc R U . . .
C73 C 0.4929(4) 0.57384(17) 0.4695(2) 0.0603(11) Uani 1 1 d . . . . .
H73 H 0.536387 0.555965 0.446430 0.072 Uiso 1 1 calc R U . . .
C74 C 0.5359(3) 0.59548(15) 0.5379(2) 0.0491(9) Uani 1 1 d . . . . .
H74 H 0.608520 0.592926 0.562361 0.059 Uiso 1 1 calc R U . . .
C75 C 0.4694(3) 0.62099(14) 0.56948(19) 0.0407(8) Uani 1 1 d . . . . .
C76 C 0.2156(3) 0.66915(19) 0.5787(3) 0.0632(12) Uani 1 1 d . . . . .
H76 H 0.158748 0.661030 0.537028 0.076 Uiso 1 1 calc R U . . .
C1 C 0.6208(9) 0.8365(5) 0.4419(5) 0.056(2) Uani 0.659(4) 1 d D U P A 1
H1 H 0.643406 0.819400 0.405628 0.067 Uiso 0.659(4) 1 calc R U P A 1
C2 C 0.6740(8) 0.8264(4) 0.5139(5) 0.056(2) Uani 0.659(4) 1 d D U P A 1
C3 C 0.6560(9) 0.8627(4) 0.5628(5) 0.064(2) Uani 0.659(4) 1 d D U P A 1
H3 H 0.701911 0.862526 0.610765 0.076 Uiso 0.659(4) 1 calc R U P A 1
C4 C 0.5744(10) 0.8988(5) 0.5447(7) 0.063(2) Uani 0.659(4) 1 d D U P A 1
H4 H 0.564490 0.923854 0.579609 0.076 Uiso 0.659(4) 1 calc R U P A 1
C5 C 0.5061(8) 0.8992(7) 0.4762(7) 0.0584(19) Uani 0.659(4) 1 d D U P A 1
C6 C 0.5340(12) 0.8718(8) 0.4230(7) 0.058(2) Uani 0.659(4) 1 d D U P A 1
H6 H 0.494510 0.876981 0.374030 0.070 Uiso 0.659(4) 1 calc R U P A 1
C7 C 0.3969(6) 0.9178(3) 0.4698(5) 0.064(2) Uani 0.659(4) 1 d D U P A 1
H7A H 0.371485 0.943653 0.428429 0.077 Uiso 0.659(4) 1 calc R U P A 1
H7B H 0.398153 0.938649 0.513612 0.077 Uiso 0.659(4) 1 calc R U P A 1
C8 C 0.3194(9) 0.8669(4) 0.4593(12) 0.064(3) Uani 0.659(4) 1 d D U P A 1
H8A H 0.268073 0.874985 0.484356 0.077 Uiso 0.659(4) 1 calc R U P A 1
H8B H 0.280907 0.862451 0.407524 0.077 Uiso 0.659(4) 1 calc R U P A 1
C14 C 0.7316(6) 0.7739(3) 0.5426(5) 0.075(2) Uani 0.659(4) 1 d D U P A 1
H14A H 0.774661 0.780508 0.593057 0.090 Uiso 0.659(4) 1 calc R U P A 1
H14B H 0.779322 0.765401 0.514885 0.090 Uiso 0.659(4) 1 calc R U P A 1
C39 C 1.138(2) 0.4721(4) 0.8719(13) 0.052(2) Uani 0.659(4) 1 d D U P A 1
H39A H 1.130121 0.465671 0.919706 0.062 Uiso 0.659(4) 1 calc R U P A 1
H39B H 1.213284 0.472499 0.877795 0.062 Uiso 0.659(4) 1 calc R U P A 1
C40 C 1.0848(7) 0.4222(4) 0.8204(6) 0.055(2) Uani 0.659(4) 1 d D U P A 1
H40A H 1.139358 0.396416 0.815259 0.066 Uiso 0.659(4) 1 calc R U P A 1
H40B H 1.039941 0.400744 0.842354 0.066 Uiso 0.659(4) 1 calc R U P A 1
C41 C 1.0204(8) 0.4423(8) 0.7476(7) 0.0495(17) Uani 0.659(4) 1 d D U P A 1
C42 C 1.0649(10) 0.4679(6) 0.7005(8) 0.056(2) Uani 0.659(4) 1 d D U P A 1
H42 H 1.134746 0.459299 0.703847 0.068 Uiso 0.659(4) 1 calc R U P A 1
C43 C 1.0089(7) 0.5061(5) 0.6487(7) 0.0596(19) Uani 0.659(4) 1 d D U P A 1
H43 H 1.039859 0.522297 0.616130 0.072 Uiso 0.659(4) 1 calc R U P A 1
C44 C 0.9081(7) 0.5202(4) 0.6448(6) 0.059(2) Uani 0.659(4) 1 d D U P A 1
C45 C 0.8628(7) 0.5772(3) 0.6148(4) 0.071(2) Uani 0.659(4) 1 d D U P A 1
H45A H 0.787379 0.577529 0.608423 0.086 Uiso 0.659(4) 1 calc R U P A 1
H45B H 0.871471 0.582586 0.566995 0.086 Uiso 0.659(4) 1 calc R U P A 1
C47 C 0.8589(8) 0.4870(4) 0.6824(6) 0.057(2) Uani 0.659(4) 1 d D U P A 1
H47 H 0.785970 0.490541 0.673050 0.068 Uiso 0.659(4) 1 calc R U P A 1
C48 C 0.9142(8) 0.4488(5) 0.7334(6) 0.0539(19) Uani 0.659(4) 1 d D U P A 1
H48 H 0.879016 0.426831 0.758833 0.065 Uiso 0.659(4) 1 calc R U P A 1
C1A C 0.6069(18) 0.8343(10) 0.4224(10) 0.055(3) Uani 0.341(4) 1 d D U P A 2
H1A H 0.616925 0.815346 0.382505 0.066 Uiso 0.341(4) 1 calc R U P A 2
C2A C 0.6686(17) 0.8196(7) 0.4909(9) 0.052(2) Uani 0.341(4) 1 d D U P A 2
C3A C 0.6579(18) 0.8513(9) 0.5461(11) 0.059(3) Uani 0.341(4) 1 d D U P A 2
H3A H 0.706884 0.848254 0.592864 0.071 Uiso 0.341(4) 1 calc R U P A 2
C4A C 0.5716(18) 0.8894(11) 0.5326(13) 0.060(3) Uani 0.341(4) 1 d D U P A 2
H4A H 0.562352 0.909940 0.571538 0.072 Uiso 0.341(4) 1 calc R U P A 2
C5A C 0.5011(15) 0.8971(15) 0.4644(13) 0.060(3) Uani 0.341(4) 1 d D U P A 2
C6A C 0.533(2) 0.8745(15) 0.4102(13) 0.054(3) Uani 0.341(4) 1 d D U P A 2
H6A H 0.502105 0.887754 0.362619 0.065 Uiso 0.341(4) 1 calc R U P A 2
C7A C 0.3851(13) 0.9129(7) 0.4384(9) 0.066(3) Uani 0.341(4) 1 d D U P A 2
H7AA H 0.358813 0.912436 0.385306 0.080 Uiso 0.341(4) 1 calc R U P A 2
H7AB H 0.376154 0.951349 0.454739 0.080 Uiso 0.341(4) 1 calc R U P A 2
C8A C 0.3209(19) 0.8700(8) 0.469(3) 0.066(4) Uani 0.341(4) 1 d D U P A 2
H8AA H 0.310285 0.886192 0.512617 0.079 Uiso 0.341(4) 1 calc R U P A 2
H8AB H 0.251538 0.864499 0.432958 0.079 Uiso 0.341(4) 1 calc R U P A 2
C14A C 0.7190(10) 0.7623(5) 0.5039(7) 0.045(2) Uani 0.341(4) 1 d D U P A 2
H14C H 0.792140 0.766243 0.535079 0.054 Uiso 0.341(4) 1 calc R U P A 2
H14D H 0.719537 0.746130 0.457632 0.054 Uiso 0.341(4) 1 calc R U P A 2
C39A C 1.131(5) 0.4696(7) 0.867(3) 0.052(3) Uani 0.341(4) 1 d D U P A 2
H39C H 1.137105 0.464319 0.917833 0.063 Uiso 0.341(4) 1 calc R U P A 2
H39D H 1.201602 0.465422 0.862281 0.063 Uiso 0.341(4) 1 calc R U P A 2
C40A C 1.0579(16) 0.4220(8) 0.8205(12) 0.051(3) Uani 0.341(4) 1 d D U P A 2
H40C H 1.099713 0.388132 0.819484 0.061 Uiso 0.341(4) 1 calc R U P A 2
H40D H 1.004547 0.411710 0.843043 0.061 Uiso 0.341(4) 1 calc R U P A 2
C41A C 1.0056(16) 0.4421(16) 0.7454(14) 0.051(2) Uani 0.341(4) 1 d D U P A 2
C42A C 1.0685(19) 0.4591(12) 0.7050(16) 0.056(3) Uani 0.341(4) 1 d D U P A 2
H42A H 1.134715 0.442263 0.712746 0.067 Uiso 0.341(4) 1 calc R U P A 2
C43A C 1.0342(15) 0.5006(10) 0.6536(14) 0.059(3) Uani 0.341(4) 1 d D U P A 2
H43A H 1.078548 0.513683 0.627936 0.071 Uiso 0.341(4) 1 calc R U P A 2
C44A C 0.9351(15) 0.5231(7) 0.6393(12) 0.057(3) Uani 0.341(4) 1 d D U P A 2
C45A C 0.9091(13) 0.5819(6) 0.6080(8) 0.061(3) Uani 0.341(4) 1 d D U P A 2
H45C H 0.837501 0.581883 0.573739 0.073 Uiso 0.341(4) 1 calc R U P A 2
H45D H 0.957135 0.591614 0.580806 0.073 Uiso 0.341(4) 1 calc R U P A 2
C47A C 0.8656(15) 0.4966(9) 0.6669(11) 0.054(3) Uani 0.341(4) 1 d D U P A 2
H47A H 0.794026 0.506552 0.650557 0.065 Uiso 0.341(4) 1 calc R U P A 2
C48A C 0.9012(15) 0.4552(11) 0.7190(12) 0.051(3) Uani 0.341(4) 1 d D U P A 2
H48A H 0.852968 0.435696 0.736513 0.061 Uiso 0.341(4) 1 calc R U P A 2
Cl1 Cl 0.31762(19) 0.52378(11) 0.66701(16) 0.1435(11) Uani 0.846(3) 1 d D U P B
1
Cl2 Cl 0.4377(2) 0.49987(9) 0.81164(12) 0.1171(8) Uani 0.846(3) 1 d D U P B 1
C77 C 0.3897(9) 0.4715(3) 0.7259(4) 0.0935(19) Uani 0.846(3) 1 d D U P B 1
H77A H 0.344465 0.438904 0.726129 0.112 Uiso 0.846(3) 1 calc R U P B 1
H77B H 0.447981 0.458517 0.709640 0.112 Uiso 0.846(3) 1 calc R U P B 1
Cl1A Cl 0.3626(13) 0.4472(6) 0.7832(9) 0.156(5) Uani 0.154(3) 1 d D U P B 2
Cl2A Cl 0.3921(12) 0.5547(6) 0.7458(8) 0.145(4) Uani 0.154(3) 1 d D U P B 2
C77A C 0.395(7) 0.4845(9) 0.717(3) 0.118(5) Uani 0.154(3) 1 d D U P B 2
H77C H 0.343853 0.478340 0.668778 0.141 Uiso 0.154(3) 1 calc R U P B 2
H77D H 0.465490 0.474179 0.715377 0.141 Uiso 0.154(3) 1 calc R U P B 2
Cl3 Cl 0.9238(2) 0.67607(16) 0.4699(3) 0.0993(11) Uani 0.659(4) 1 d D U P A 1
Cl4 Cl 0.7277(2) 0.61704(12) 0.41910(12) 0.1092(10) Uani 0.659(4) 1 d D U P A 1
C78 C 0.8571(8) 0.6167(4) 0.4227(4) 0.099(3) Uani 0.659(4) 1 d D U P A 1
H78B H 0.861465 0.616725 0.373365 0.118 Uiso 0.659(4) 1 calc R U P A 1
H78A H 0.890969 0.581994 0.446948 0.118 Uiso 0.659(4) 1 calc R U P A 1
Cl3A Cl 0.8736(10) 0.6783(5) 0.4550(6) 0.159(4) Uani 0.341(4) 1 d D U P A 2
Cl4A Cl 1.0170(6) 0.5820(3) 0.4821(3) 0.152(3) Uani 0.341(4) 1 d D U P A 2
C78A C 0.9419(17) 0.6301(9) 0.4216(9) 0.113(4) Uani 0.341(4) 1 d D U P A 2
H78C H 0.988118 0.651082 0.400343 0.136 Uiso 0.341(4) 1 calc R U P A 2
H78D H 0.891499 0.609118 0.382252 0.136 Uiso 0.341(4) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C29 1.409(4) . ?
N1 C68 1.403(4) . ?
N1 C75 1.408(4) . ?
N2 C23 1.141(4) . ?
N3 C25 1.412(4) . ?
N3 C31 1.408(4) . ?
N3 C34 1.412(4) . ?
N4 C26 1.408(4) . ?
N4 C53 1.407(4) . ?
N4 C60 1.411(4) . ?
N5 C30 1.140(4) . ?
N6 C11 1.408(4) . ?
N6 C18 1.407(4) . ?
N6 C28 1.415(4) . ?
C9 C10 1.409(5) . ?
C9 C16 1.385(6) . ?
C9 C8 1.504(9) . ?
C9 C8A 1.533(15) . ?
C10 C11 1.408(5) . ?
C10 C17 1.449(5) . ?
C11 C12 1.399(5) . ?
C12 C13 1.517(6) . ?
C12 C15 1.392(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C13 C14 1.560(8) . ?
C13 C14A 1.553(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.412(5) . ?
C17 C22 1.402(5) . ?
C18 C19 1.377(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.372(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.452(5) . ?
C24 C25 1.395(5) . ?
C24 C29 1.406(5) . ?
C25 C26 1.406(5) . ?
C26 C27 1.406(5) . ?
C27 C28 1.397(5) . ?
C27 C30 1.447(5) . ?
C28 C29 1.407(5) . ?
C31 C32 1.408(5) . ?
C31 C52 1.382(5) . ?
C32 C33 1.458(5) . ?
C32 C49 1.402(5) . ?
C33 C34 1.408(5) . ?
C33 C38 1.401(5) . ?
C34 C35 1.399(5) . ?
C35 C36 1.385(5) . ?
C35 C46 1.511(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(6) . ?
C38 C39 1.512(9) . ?
C38 C39A 1.519(14) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 H46C 0.9900 . ?
C46 H46D 0.9900 . ?
C46 C45 1.586(9) . ?
C46 C45A 1.549(13) . ?
C49 H49 0.9500 . ?
C49 C50 1.366(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.399(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.375(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.407(5) . ?
C53 C64 1.387(5) . ?
C54 C55 1.451(5) . ?
C54 C61 1.390(5) . ?
C55 C56 1.392(5) . ?
C55 C60 1.400(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.381(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.382(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.385(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.385(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.371(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.380(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.397(6) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C65 C66 1.392(7) . ?
C65 C76 1.369(7) . ?
C66 H66 0.9500 . ?
C66 C67 1.377(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.383(5) . ?
C68 C69 1.408(5) . ?
C69 C70 1.449(6) . ?
C69 C76 1.402(6) . ?
C70 C71 1.385(6) . ?
C70 C75 1.398(5) . ?
C71 H71 0.9500 . ?
C71 C72 1.384(7) . ?
C72 H72 0.9500 . ?
C72 C73 1.395(7) . ?
C73 H73 0.9500 . ?
C73 C74 1.384(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.386(5) . ?
C76 H76 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.390(9) . ?
C1 C6 1.397(9) . ?
C2 C3 1.370(10) . ?
C2 C14 1.487(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.356(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(9) . ?
C5 C6 1.381(9) . ?
C5 C7 1.511(9) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.574(12) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.579(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.500(8) . ?
C41 C42 1.394(9) . ?
C41 C48 1.384(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.396(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.385(10) . ?
C44 C45 1.530(9) . ?
C44 C47 1.388(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C47 H47 0.9500 . ?
C47 C48 1.384(9) . ?
C48 H48 0.9500 . ?
C1A H1A 0.9500 . ?
C1A C2A 1.385(14) . ?
C1A C6A 1.351(14) . ?
C2A C3A 1.368(15) . ?
C2A C14A 1.510(13) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.436(15) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.388(14) . ?
C5A C6A 1.379(14) . ?
C5A C7A 1.538(14) . ?
C6A H6A 0.9500 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.578(17) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C39A C40A 1.587(16) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C40A C41A 1.499(14) . ?
C41A C42A 1.397(14) . ?
C41A C48A 1.379(14) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.383(14) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.389(15) . ?
C44A C45A 1.526(14) . ?
C44A C47A 1.379(15) . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C47A H47A 0.9500 . ?
C47A C48A 1.393(14) . ?
C48A H48A 0.9500 . ?
Cl1 C77 1.767(9) . ?
Cl2 C77 1.739(8) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
Cl1A C77A 1.748(18) . ?
Cl2A C77A 1.770(17) . ?
C77A H77C 0.9900 . ?
C77A H77D 0.9900 . ?
Cl3 C78 1.773(9) . ?
Cl4 C78 1.733(10) . ?
C78 H78B 0.9900 . ?
C78 H78A 0.9900 . ?
Cl3A C78A 1.728(15) . ?
Cl4A C78A 1.730(16) . ?
C78A H78C 0.9900 . ?
C78A H78D 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
C68 N1 C29 123.5(3) . . ?
C68 N1 C75 108.5(3) . . ?
C75 N1 C29 126.3(3) . . ?
C31 N3 C25 123.4(3) . . ?
C31 N3 C34 109.1(3) . . ?
C34 N3 C25 125.5(3) . . ?
C26 N4 C60 125.0(3) . . ?
C53 N4 C26 127.1(3) . . ?
C53 N4 C60 107.8(3) . . ?
C11 N6 C28 124.0(3) . . ?
C18 N6 C11 108.4(3) . . ?
C18 N6 C28 124.1(3) . . ?
C10 C9 C8 125.7(10) . . ?
C10 C9 C8A 118.2(19) . . ?
C16 C9 C10 115.8(4) . . ?
C16 C9 C8 117.1(9) . . ?
C16 C9 C8A 124.5(19) . . ?
C9 C10 C17 133.3(4) . . ?
C11 C10 C9 119.4(4) . . ?
C11 C10 C17 106.7(3) . . ?
N6 C11 C10 109.0(3) . . ?
C12 C11 N6 127.2(3) . . ?
C12 C11 C10 122.9(3) . . ?
C11 C12 C13 124.4(3) . . ?
C15 C12 C11 114.3(4) . . ?
C15 C12 C13 119.2(4) . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
C12 C13 H13C 108.8 . . ?
C12 C13 H13D 108.8 . . ?
C12 C13 C14 112.8(4) . . ?
C12 C13 C14A 113.8(5) . . ?
H13A C13 H13B 107.8 . . ?
H13C C13 H13D 107.7 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C14A C13 H13C 108.8 . . ?
C14A C13 H13D 108.8 . . ?
C12 C15 H15 119.2 . . ?
C16 C15 C12 121.7(4) . . ?
C16 C15 H15 119.2 . . ?
C9 C16 C15 122.3(4) . . ?
C9 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C18 C17 C10 107.7(3) . . ?
C22 C17 C10 134.3(4) . . ?
C22 C17 C18 117.9(4) . . ?
N6 C18 C17 108.2(3) . . ?
C19 C18 N6 129.3(3) . . ?
C19 C18 C17 122.5(3) . . ?
C18 C19 H19 121.0 . . ?
C18 C19 C20 118.0(4) . . ?
C20 C19 H19 121.0 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.2(4) . . ?
C22 C21 H21 119.4 . . ?
C17 C22 H22 120.1 . . ?
C21 C22 C17 119.8(4) . . ?
C21 C22 H22 120.1 . . ?
N2 C23 C24 179.1(4) . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 C29 123.2(3) . . ?
C29 C24 C23 117.0(3) . . ?
C24 C25 N3 119.7(3) . . ?
C24 C25 C26 118.4(3) . . ?
C26 C25 N3 121.9(3) . . ?
C25 C26 N4 121.7(3) . . ?
C27 C26 N4 119.6(3) . . ?
C27 C26 C25 118.7(3) . . ?
C26 C27 C30 119.7(3) . . ?
C28 C27 C26 122.6(3) . . ?
C28 C27 C30 117.7(3) . . ?
C27 C28 N6 119.9(3) . . ?
C27 C28 C29 118.9(3) . . ?
C29 C28 N6 121.1(3) . . ?
C24 C29 N1 120.0(3) . . ?
C24 C29 C28 118.1(3) . . ?
C28 C29 N1 121.9(3) . . ?
N5 C30 C27 177.4(4) . . ?
N3 C31 C32 107.7(3) . . ?
C52 C31 N3 129.5(3) . . ?
C52 C31 C32 122.7(3) . . ?
C31 C32 C33 108.0(3) . . ?
C49 C32 C31 118.0(3) . . ?
C49 C32 C33 133.9(3) . . ?
C34 C33 C32 106.6(3) . . ?
C38 C33 C32 132.9(3) . . ?
C38 C33 C34 120.0(3) . . ?
C33 C34 N3 108.5(3) . . ?
C35 C34 N3 128.1(3) . . ?
C35 C34 C33 122.3(3) . . ?
C34 C35 C46 123.8(4) . . ?
C36 C35 C34 114.1(3) . . ?
C36 C35 C46 119.9(4) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 C35 122.4(4) . . ?
C37 C36 H36 118.8 . . ?
C36 C37 H37 119.1 . . ?
C36 C37 C38 121.9(4) . . ?
C38 C37 H37 119.1 . . ?
C33 C38 C39 123.4(16) . . ?
C33 C38 C39A 121(3) . . ?
C37 C38 C33 115.9(3) . . ?
C37 C38 C39 119.4(17) . . ?
C37 C38 C39A 120(3) . . ?
C35 C46 H46A 108.8 . . ?
C35 C46 H46B 108.8 . . ?
C35 C46 H46C 108.9 . . ?
C35 C46 H46D 108.9 . . ?
C35 C46 C45 113.9(4) . . ?
C35 C46 C45A 113.3(6) . . ?
H46A C46 H46B 107.7 . . ?
H46C C46 H46D 107.7 . . ?
C45 C46 H46A 108.8 . . ?
C45 C46 H46B 108.8 . . ?
C45A C46 H46C 108.9 . . ?
C45A C46 H46D 108.9 . . ?
C32 C49 H49 120.3 . . ?
C50 C49 C32 119.5(3) . . ?
C50 C49 H49 120.3 . . ?
C49 C50 H50 119.5 . . ?
C49 C50 C51 121.0(3) . . ?
C51 C50 H50 119.5 . . ?
C50 C51 H51 119.4 . . ?
C52 C51 C50 121.2(4) . . ?
C52 C51 H51 119.4 . . ?
C31 C52 H52 121.3 . . ?
C51 C52 C31 117.4(4) . . ?
C51 C52 H52 121.3 . . ?
C54 C53 N4 109.0(3) . . ?
C64 C53 N4 129.8(3) . . ?
C64 C53 C54 121.2(3) . . ?
C53 C54 C55 106.9(3) . . ?
C61 C54 C53 120.2(4) . . ?
C61 C54 C55 132.8(4) . . ?
C56 C55 C54 133.1(4) . . ?
C56 C55 C60 119.6(3) . . ?
C60 C55 C54 107.3(3) . . ?
C55 C56 H56 120.8 . . ?
C57 C56 C55 118.4(4) . . ?
C57 C56 H56 120.8 . . ?
C56 C57 H57 119.4 . . ?
C56 C57 C58 121.1(4) . . ?
C58 C57 H57 119.4 . . ?
C57 C58 H58 119.2 . . ?
C57 C58 C59 121.7(4) . . ?
C59 C58 H58 119.2 . . ?
C58 C59 H59 121.5 . . ?
C60 C59 C58 117.0(4) . . ?
C60 C59 H59 121.5 . . ?
C55 C60 N4 109.0(3) . . ?
C59 C60 N4 128.8(3) . . ?
C59 C60 C55 122.1(3) . . ?
C54 C61 H61 120.7 . . ?
C62 C61 C54 118.5(4) . . ?
C62 C61 H61 120.7 . . ?
C61 C62 H62 119.4 . . ?
C61 C62 C63 121.1(4) . . ?
C63 C62 H62 119.4 . . ?
C62 C63 H63 119.1 . . ?
C62 C63 C64 121.8(4) . . ?
C64 C63 H63 119.1 . . ?
C53 C64 C63 116.9(4) . . ?
C53 C64 H64 121.5 . . ?
C63 C64 H64 121.5 . . ?
C66 C65 H65 119.3 . . ?
C76 C65 H65 119.3 . . ?
C76 C65 C66 121.4(4) . . ?
C65 C66 H66 119.4 . . ?
C67 C66 C65 121.2(4) . . ?
C67 C66 H66 119.4 . . ?
C66 C67 H67 121.2 . . ?
C66 C67 C68 117.7(4) . . ?
C68 C67 H67 121.2 . . ?
N1 C68 C69 108.5(3) . . ?
C67 C68 N1 129.4(3) . . ?
C67 C68 C69 122.0(4) . . ?
C68 C69 C70 107.0(3) . . ?
C76 C69 C68 118.9(4) . . ?
C76 C69 C70 134.0(4) . . ?
C71 C70 C69 132.9(4) . . ?
C71 C70 C75 119.6(4) . . ?
C75 C70 C69 107.5(3) . . ?
C70 C71 H71 120.8 . . ?
C72 C71 C70 118.5(4) . . ?
C72 C71 H71 120.8 . . ?
C71 C72 H72 119.3 . . ?
C71 C72 C73 121.5(4) . . ?
C73 C72 H72 119.3 . . ?
C72 C73 H73 119.7 . . ?
C74 C73 C72 120.5(4) . . ?
C74 C73 H73 119.7 . . ?
C73 C74 H74 121.2 . . ?
C73 C74 C75 117.7(4) . . ?
C75 C74 H74 121.2 . . ?
C70 C75 N1 108.5(3) . . ?
C74 C75 N1 129.3(3) . . ?
C74 C75 C70 122.2(3) . . ?
C65 C76 C69 118.7(4) . . ?
C65 C76 H76 120.6 . . ?
C69 C76 H76 120.6 . . ?
C2 C1 H1 120.2 . . ?
C2 C1 C6 119.6(8) . . ?
C6 C1 H1 120.2 . . ?
C1 C2 C14 124.8(8) . . ?
C3 C2 C1 117.1(7) . . ?
C3 C2 C14 116.9(8) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.8(7) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(8) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 118.5(8) . . ?
C4 C5 C7 115.0(9) . . ?
C6 C5 C7 124.8(9) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.6(8) . . ?
C5 C6 H6 120.2 . . ?
C5 C7 H7A 109.1 . . ?
C5 C7 H7B 109.1 . . ?
C5 C7 C8 112.3(8) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C9 C8 C7 112.0(8) . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C13 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
C2 C14 C13 114.5(6) . . ?
C2 C14 H14A 108.6 . . ?
C2 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C38 C39 H39A 109.1 . . ?
C38 C39 H39B 109.1 . . ?
C38 C39 C40 112.5(8) . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
C39 C40 H40A 109.1 . . ?
C39 C40 H40B 109.1 . . ?
H40A C40 H40B 107.9 . . ?
C41 C40 C39 112.3(8) . . ?
C41 C40 H40A 109.1 . . ?
C41 C40 H40B 109.1 . . ?
C42 C41 C40 122.0(9) . . ?
C48 C41 C40 118.8(8) . . ?
C48 C41 C42 117.2(8) . . ?
C41 C42 H42 119.3 . . ?
C41 C42 C43 121.3(9) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.7(9) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 C45 120.3(8) . . ?
C43 C44 C47 117.7(8) . . ?
C47 C44 C45 120.6(8) . . ?
C46 C45 H45A 109.1 . . ?
C46 C45 H45B 109.1 . . ?
C44 C45 C46 112.4(6) . . ?
C44 C45 H45A 109.1 . . ?
C44 C45 H45B 109.1 . . ?
H45A C45 H45B 107.9 . . ?
C44 C47 H47 119.4 . . ?
C48 C47 C44 121.2(9) . . ?
C48 C47 H47 119.4 . . ?
C41 C48 H48 119.7 . . ?
C47 C48 C41 120.6(9) . . ?
C47 C48 H48 119.7 . . ?
C2A C1A H1A 118.8 . . ?
C6A C1A H1A 118.8 . . ?
C6A C1A C2A 122.4(15) . . ?
C1A C2A C14A 119.6(14) . . ?
C3A C2A C1A 116.6(13) . . ?
C3A C2A C14A 121.4(13) . . ?
C2A C3A H3A 120.4 . . ?
C2A C3A C4A 119.1(14) . . ?
C4A C3A H3A 120.4 . . ?
C3A C4A H4A 118.9 . . ?
C5A C4A C3A 122.2(15) . . ?
C5A C4A H4A 118.9 . . ?
C4A C5A C7A 132.2(17) . . ?
C6A C5A C4A 113.8(14) . . ?
C6A C5A C7A 112.2(15) . . ?
C1A C6A C5A 122.4(16) . . ?
C1A C6A H6A 118.8 . . ?
C5A C6A H6A 118.8 . . ?
C5A C7A H7AA 109.6 . . ?
C5A C7A H7AB 109.6 . . ?
C5A C7A C8A 110.1(15) . . ?
H7AA C7A H7AB 108.2 . . ?
C8A C7A H7AA 109.6 . . ?
C8A C7A H7AB 109.6 . . ?
C9 C8A C7A 112.7(15) . . ?
C9 C8A H8AA 109.1 . . ?
C9 C8A H8AB 109.1 . . ?
C7A C8A H8AA 109.1 . . ?
C7A C8A H8AB 109.1 . . ?
H8AA C8A H8AB 107.8 . . ?
C13 C14A H14C 109.2 . . ?
C13 C14A H14D 109.2 . . ?
C2A C14A C13 111.8(10) . . ?
C2A C14A H14C 109.2 . . ?
C2A C14A H14D 109.2 . . ?
H14C C14A H14D 107.9 . . ?
C38 C39A H39C 109.0 . . ?
C38 C39A H39D 109.0 . . ?
C38 C39A C40A 113.1(18) . . ?
H39C C39A H39D 107.8 . . ?
C40A C39A H39C 109.0 . . ?
C40A C39A H39D 109.0 . . ?
C39A C40A H40C 109.5 . . ?
C39A C40A H40D 109.5 . . ?
H40C C40A H40D 108.1 . . ?
C41A C40A C39A 110.5(17) . . ?
C41A C40A H40C 109.5 . . ?
C41A C40A H40D 109.5 . . ?
C42A C41A C40A 118.0(16) . . ?
C48A C41A C40A 123.5(16) . . ?
C48A C41A C42A 117.3(15) . . ?
C41A C42A H42A 120.0 . . ?
C43A C42A C41A 119.9(17) . . ?
C43A C42A H42A 120.0 . . ?
C42A C43A H43A 119.9 . . ?
C42A C43A C44A 120.2(16) . . ?
C44A C43A H43A 119.9 . . ?
C43A C44A C45A 121.4(15) . . ?
C47A C44A C43A 118.7(14) . . ?
C47A C44A C45A 118.7(15) . . ?
C46 C45A H45C 108.9 . . ?
C46 C45A H45D 108.9 . . ?
C44A C45A C46 113.4(12) . . ?
C44A C45A H45C 108.9 . . ?
C44A C45A H45D 108.9 . . ?
H45C C45A H45D 107.7 . . ?
C44A C47A H47A 120.3 . . ?
C44A C47A C48A 119.5(15) . . ?
C48A C47A H47A 120.3 . . ?
C41A C48A C47A 120.8(17) . . ?
C41A C48A H48A 119.6 . . ?
C47A C48A H48A 119.6 . . ?
Cl1 C77 H77A 110.0 . . ?
Cl1 C77 H77B 110.0 . . ?
Cl2 C77 Cl1 108.7(4) . . ?
Cl2 C77 H77A 110.0 . . ?
Cl2 C77 H77B 110.0 . . ?
H77A C77 H77B 108.3 . . ?
Cl1A C77A Cl2A 101.6(14) . . ?
Cl1A C77A H77C 111.5 . . ?
Cl1A C77A H77D 111.5 . . ?
Cl2A C77A H77C 111.5 . . ?
Cl2A C77A H77D 111.5 . . ?
H77C C77A H77D 109.3 . . ?
Cl3 C78 H78B 109.4 . . ?
Cl3 C78 H78A 109.4 . . ?
Cl4 C78 Cl3 111.0(5) . . ?
Cl4 C78 H78B 109.4 . . ?
Cl4 C78 H78A 109.4 . . ?
H78B C78 H78A 108.0 . . ?
Cl3A C78A Cl4A 116.6(11) . . ?
Cl3A C78A H78C 108.1 . . ?
Cl3A C78A H78D 108.1 . . ?
Cl4A C78A H78C 108.1 . . ?
Cl4A C78A H78D 108.1 . . ?
H78C C78A H78D 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C68 C69 C70 0.3(4) . . . . ?
N1 C68 C69 C76 178.3(3) . . . . ?
N3 C25 C26 N4 -1.9(5) . . . . ?
N3 C25 C26 C27 176.8(3) . . . . ?
N3 C31 C32 C33 2.8(4) . . . . ?
N3 C31 C32 C49 -179.3(3) . . . . ?
N3 C31 C52 C51 -178.0(3) . . . . ?
N3 C34 C35 C36 175.7(3) . . . . ?
N3 C34 C35 C46 -21.0(6) . . . . ?
N4 C26 C27 C28 178.2(3) . . . . ?
N4 C26 C27 C30 -1.5(5) . . . . ?
N4 C53 C54 C55 1.1(4) . . . . ?
N4 C53 C54 C61 -178.5(3) . . . . ?
N4 C53 C64 C63 -179.9(4) . . . . ?
N6 C11 C12 C13 -20.9(6) . . . . ?
N6 C11 C12 C15 175.4(3) . . . . ?
N6 C18 C19 C20 -177.8(4) . . . . ?
N6 C28 C29 N1 -4.7(5) . . . . ?
N6 C28 C29 C24 173.8(3) . . . . ?
C9 C10 C11 N6 172.3(3) . . . . ?
C9 C10 C11 C12 2.1(5) . . . . ?
C9 C10 C17 C18 -171.7(4) . . . . ?
C9 C10 C17 C22 11.6(7) . . . . ?
C10 C9 C16 C15 -14.9(6) . . . . ?
C10 C9 C8 C7 67.6(14) . . . . ?
C10 C9 C8A C7A 103(3) . . . . ?
C10 C11 C12 C13 147.4(4) . . . . ?
C10 C11 C12 C15 -16.3(5) . . . . ?
C10 C17 C18 N6 1.4(4) . . . . ?
C10 C17 C18 C19 -175.9(3) . . . . ?
C10 C17 C22 C21 176.0(4) . . . . ?
C11 N6 C18 C17 -1.6(4) . . . . ?
C11 N6 C18 C19 175.5(4) . . . . ?
C11 N6 C28 C27 127.5(4) . . . . ?
C11 N6 C28 C29 -49.7(5) . . . . ?
C11 C10 C17 C18 -0.8(4) . . . . ?
C11 C10 C17 C22 -177.4(4) . . . . ?
C11 C12 C13 C14 -72.7(6) . . . . ?
C11 C12 C13 C14A -104.1(7) . . . . ?
C11 C12 C15 C16 15.1(5) . . . . ?
C12 C13 C14 C2 -15.3(9) . . . . ?
C12 C13 C14A C2A 23.6(12) . . . . ?
C12 C15 C16 C9 0.3(6) . . . . ?
C13 C12 C15 C16 -149.5(4) . . . . ?
C15 C12 C13 C14 90.3(6) . . . . ?
C15 C12 C13 C14A 58.9(7) . . . . ?
C16 C9 C10 C11 13.5(5) . . . . ?
C16 C9 C10 C17 -176.4(4) . . . . ?
C16 C9 C8 C7 -98.0(14) . . . . ?
C16 C9 C8A C7A -63(3) . . . . ?
C17 C10 C11 N6 -0.2(4) . . . . ?
C17 C10 C11 C12 -170.3(3) . . . . ?
C17 C18 C19 C20 -1.0(6) . . . . ?
C18 N6 C11 C10 1.1(4) . . . . ?
C18 N6 C11 C12 170.7(3) . . . . ?
C18 N6 C28 C27 -75.9(4) . . . . ?
C18 N6 C28 C29 106.9(4) . . . . ?
C18 C17 C22 C21 -0.4(6) . . . . ?
C18 C19 C20 C21 -0.3(6) . . . . ?
C19 C20 C21 C22 1.2(7) . . . . ?
C20 C21 C22 C17 -0.9(7) . . . . ?
C22 C17 C18 N6 178.7(3) . . . . ?
C22 C17 C18 C19 1.4(6) . . . . ?
C23 C24 C25 N3 2.8(5) . . . . ?
C23 C24 C25 C26 -177.8(3) . . . . ?
C23 C24 C29 N1 -0.6(5) . . . . ?
C23 C24 C29 C28 -179.1(3) . . . . ?
C24 C25 C26 N4 178.7(3) . . . . ?
C24 C25 C26 C27 -2.6(5) . . . . ?
C25 N3 C31 C32 -167.3(3) . . . . ?
C25 N3 C31 C52 8.9(5) . . . . ?
C25 N3 C34 C33 165.7(3) . . . . ?
C25 N3 C34 C35 -26.1(5) . . . . ?
C25 C24 C29 N1 178.9(3) . . . . ?
C25 C24 C29 C28 0.3(5) . . . . ?
C25 C26 C27 C28 -0.5(5) . . . . ?
C25 C26 C27 C30 179.8(3) . . . . ?
C26 N4 C53 C54 -177.2(3) . . . . ?
C26 N4 C53 C64 0.6(6) . . . . ?
C26 N4 C60 C55 176.4(3) . . . . ?
C26 N4 C60 C59 -7.6(5) . . . . ?
C26 C27 C28 N6 -173.7(3) . . . . ?
C26 C27 C28 C29 3.6(5) . . . . ?
C27 C28 C29 N1 178.0(3) . . . . ?
C27 C28 C29 C24 -3.4(5) . . . . ?
C28 N6 C11 C10 160.8(3) . . . . ?
C28 N6 C11 C12 -29.6(5) . . . . ?
C28 N6 C18 C17 -161.3(3) . . . . ?
C28 N6 C18 C19 15.8(6) . . . . ?
C29 N1 C68 C67 -19.0(6) . . . . ?
C29 N1 C68 C69 165.5(3) . . . . ?
C29 N1 C75 C70 -164.9(3) . . . . ?
C29 N1 C75 C74 14.1(6) . . . . ?
C29 C24 C25 N3 -176.6(3) . . . . ?
C29 C24 C25 C26 2.8(5) . . . . ?
C30 C27 C28 N6 6.0(5) . . . . ?
C30 C27 C28 C29 -176.7(3) . . . . ?
C31 N3 C25 C24 -66.9(4) . . . . ?
C31 N3 C25 C26 113.7(4) . . . . ?
C31 N3 C34 C33 1.5(4) . . . . ?
C31 N3 C34 C35 169.7(3) . . . . ?
C31 C32 C33 C34 -1.9(4) . . . . ?
C31 C32 C33 C38 -174.1(4) . . . . ?
C31 C32 C49 C50 -3.1(5) . . . . ?
C32 C31 C52 C51 -2.3(5) . . . . ?
C32 C33 C34 N3 0.2(4) . . . . ?
C32 C33 C34 C35 -168.8(3) . . . . ?
C32 C33 C38 C37 -177.7(4) . . . . ?
C32 C33 C38 C39 15.7(11) . . . . ?
C32 C33 C38 C39A 21(2) . . . . ?
C32 C49 C50 C51 0.1(5) . . . . ?
C33 C32 C49 C50 174.2(4) . . . . ?
C33 C34 C35 C36 -17.6(5) . . . . ?
C33 C34 C35 C46 145.7(4) . . . . ?
C33 C38 C39 C40 69(3) . . . . ?
C33 C38 C39A C40A 54(6) . . . . ?
C34 N3 C25 C24 131.0(4) . . . . ?
C34 N3 C25 C26 -48.3(5) . . . . ?
C34 N3 C31 C32 -2.7(4) . . . . ?
C34 N3 C31 C52 173.5(3) . . . . ?
C34 C33 C38 C37 10.9(5) . . . . ?
C34 C33 C38 C39 -155.7(10) . . . . ?
C34 C33 C38 C39A -151(2) . . . . ?
C34 C35 C36 C37 15.6(6) . . . . ?
C34 C35 C46 C45 -66.7(6) . . . . ?
C34 C35 C46 C45A -94.5(8) . . . . ?
C35 C36 C37 C38 -0.6(6) . . . . ?
C35 C46 C45 C44 -14.9(9) . . . . ?
C35 C46 C45A C44A 18.8(14) . . . . ?
C36 C35 C46 C45 95.7(6) . . . . ?
C36 C35 C46 C45A 67.9(8) . . . . ?
C36 C37 C38 C33 -13.0(6) . . . . ?
C36 C37 C38 C39 154.2(7) . . . . ?
C36 C37 C38 C39A 148.7(13) . . . . ?
C37 C38 C39 C40 -98(2) . . . . ?
C37 C38 C39A C40A -107(5) . . . . ?
C38 C33 C34 N3 173.7(3) . . . . ?
C38 C33 C34 C35 4.6(5) . . . . ?
C38 C39 C40 C41 15(3) . . . . ?
C38 C39A C40A C41A 31(6) . . . . ?
C46 C35 C36 C37 -148.4(4) . . . . ?
C49 C32 C33 C34 -179.3(4) . . . . ?
C49 C32 C33 C38 8.4(7) . . . . ?
C49 C50 C51 C52 1.9(6) . . . . ?
C50 C51 C52 C31 -0.8(5) . . . . ?
C52 C31 C32 C33 -173.7(3) . . . . ?
C52 C31 C32 C49 4.2(5) . . . . ?
C53 N4 C26 C25 118.8(4) . . . . ?
C53 N4 C26 C27 -59.9(5) . . . . ?
C53 N4 C60 C55 -0.4(4) . . . . ?
C53 N4 C60 C59 175.5(3) . . . . ?
C53 C54 C55 C56 -179.3(4) . . . . ?
C53 C54 C55 C60 -1.3(4) . . . . ?
C53 C54 C61 C62 -1.6(6) . . . . ?
C54 C53 C64 C63 -2.4(5) . . . . ?
C54 C55 C56 C57 176.9(4) . . . . ?
C54 C55 C60 N4 1.1(4) . . . . ?
C54 C55 C60 C59 -175.2(3) . . . . ?
C54 C61 C62 C63 -1.3(6) . . . . ?
C55 C54 C61 C62 178.9(4) . . . . ?
C55 C56 C57 C58 -1.1(6) . . . . ?
C56 C55 C60 N4 179.4(3) . . . . ?
C56 C55 C60 C59 3.1(5) . . . . ?
C56 C57 C58 C59 0.9(6) . . . . ?
C57 C58 C59 C60 1.3(5) . . . . ?
C58 C59 C60 N4 -178.7(3) . . . . ?
C58 C59 C60 C55 -3.3(5) . . . . ?
C60 N4 C26 C25 -57.5(5) . . . . ?
C60 N4 C26 C27 123.9(4) . . . . ?
C60 N4 C53 C54 -0.4(4) . . . . ?
C60 N4 C53 C64 177.3(4) . . . . ?
C60 C55 C56 C57 -0.9(5) . . . . ?
C61 C54 C55 C56 0.2(7) . . . . ?
C61 C54 C55 C60 178.2(4) . . . . ?
C61 C62 C63 C64 2.4(7) . . . . ?
C62 C63 C64 C53 -0.5(6) . . . . ?
C64 C53 C54 C55 -176.9(3) . . . . ?
C64 C53 C54 C61 3.5(5) . . . . ?
C65 C66 C67 C68 0.5(6) . . . . ?
C66 C65 C76 C69 -2.3(7) . . . . ?
C66 C67 C68 N1 -177.7(4) . . . . ?
C66 C67 C68 C69 -2.6(5) . . . . ?
C67 C68 C69 C70 -175.6(3) . . . . ?
C67 C68 C69 C76 2.3(6) . . . . ?
C68 N1 C29 C24 125.7(4) . . . . ?
C68 N1 C29 C28 -55.8(5) . . . . ?
C68 N1 C75 C70 0.7(4) . . . . ?
C68 N1 C75 C74 179.7(4) . . . . ?
C68 C69 C70 C71 -179.4(4) . . . . ?
C68 C69 C70 C75 0.2(4) . . . . ?
C68 C69 C76 C65 0.2(6) . . . . ?
C69 C70 C71 C72 179.3(4) . . . . ?
C69 C70 C75 N1 -0.6(4) . . . . ?
C69 C70 C75 C74 -179.6(3) . . . . ?
C70 C69 C76 C65 177.5(4) . . . . ?
C70 C71 C72 C73 0.3(7) . . . . ?
C71 C70 C75 N1 179.0(3) . . . . ?
C71 C70 C75 C74 0.0(6) . . . . ?
C71 C72 C73 C74 -0.4(7) . . . . ?
C72 C73 C74 C75 0.2(6) . . . . ?
C73 C74 C75 N1 -178.9(4) . . . . ?
C73 C74 C75 C70 0.0(5) . . . . ?
C75 N1 C29 C24 -70.7(4) . . . . ?
C75 N1 C29 C28 107.8(4) . . . . ?
C75 N1 C68 C67 174.9(4) . . . . ?
C75 N1 C68 C69 -0.6(4) . . . . ?
C75 C70 C71 C72 -0.1(6) . . . . ?
C76 C65 C66 C67 1.9(7) . . . . ?
C76 C69 C70 C71 3.1(8) . . . . ?
C76 C69 C70 C75 -177.4(4) . . . . ?
C1 C2 C3 C4 14.4(15) . . . . ?
C1 C2 C14 C13 -70.6(12) . . . . ?
C2 C1 C6 C5 4(2) . . . . ?
C2 C3 C4 C5 1.0(19) . . . . ?
C3 C2 C14 C13 96.6(10) . . . . ?
C3 C4 C5 C6 -14(2) . . . . ?
C3 C4 C5 C7 151.9(12) . . . . ?
C4 C5 C6 C1 11(2) . . . . ?
C4 C5 C7 C8 -102.2(15) . . . . ?
C5 C7 C8 C9 23.7(17) . . . . ?
C6 C1 C2 C3 -16.7(17) . . . . ?
C6 C1 C2 C14 150.5(13) . . . . ?
C6 C5 C7 C8 62.7(19) . . . . ?
C7 C5 C6 C1 -153.1(15) . . . . ?
C8 C9 C10 C11 -152.2(6) . . . . ?
C8 C9 C10 C17 17.9(8) . . . . ?
C8 C9 C16 C15 152.1(6) . . . . ?
C14 C2 C3 C4 -153.9(11) . . . . ?
C39 C40 C41 C42 67(3) . . . . ?
C39 C40 C41 C48 -97(2) . . . . ?
C40 C41 C42 C43 -153.2(14) . . . . ?
C40 C41 C48 C47 153.2(12) . . . . ?
C41 C42 C43 C44 2(2) . . . . ?
C42 C41 C48 C47 -11(2) . . . . ?
C42 C43 C44 C45 153.0(12) . . . . ?
C42 C43 C44 C47 -13.5(18) . . . . ?
C43 C44 C45 C46 -68.3(12) . . . . ?
C43 C44 C47 C48 13.1(16) . . . . ?
C44 C47 C48 C41 -0.7(18) . . . . ?
C45 C44 C47 C48 -153.3(10) . . . . ?
C47 C44 C45 C46 97.8(11) . . . . ?
C48 C41 C42 C43 10(2) . . . . ?
C1A C2A C3A C4A 12(3) . . . . ?
C1A C2A C14A C13 -102.9(19) . . . . ?
C2A C1A C6A C5A -12(5) . . . . ?
C2A C3A C4A C5A -3(4) . . . . ?
C3A C2A C14A C13 59(2) . . . . ?
C3A C4A C5A C6A -13(4) . . . . ?
C3A C4A C5A C7A 150(3) . . . . ?
C4A C5A C6A C1A 20(5) . . . . ?
C4A C5A C7A C8A -56(4) . . . . ?
C5A C7A C8A C9 -24(4) . . . . ?
C6A C1A C2A C3A -6(4) . . . . ?
C6A C1A C2A C14A 157(3) . . . . ?
C6A C5A C7A C8A 107(3) . . . . ?
C7A C5A C6A C1A -147(3) . . . . ?
C8A C9 C10 C11 -153.2(9) . . . . ?
C8A C9 C10 C17 16.8(11) . . . . ?
C8A C9 C16 C15 150.9(12) . . . . ?
C14A C2A C3A C4A -150(2) . . . . ?
C39A C40A C41A C42A 59(5) . . . . ?
C39A C40A C41A C48A -108(4) . . . . ?
C40A C41A C42A C43A -149(3) . . . . ?
C40A C41A C48A C47A 149(3) . . . . ?
C41A C42A C43A C44A -4(5) . . . . ?
C42A C41A C48A C47A -18(5) . . . . ?
C42A C43A C44A C45A 155(2) . . . . ?
C42A C43A C44A C47A -12(4) . . . . ?
C43A C44A C45A C46 -96(2) . . . . ?
C43A C44A C47A C48A 12(3) . . . . ?
C44A C47A C48A C41A 3(4) . . . . ?
C45A C44A C47A C48A -155(2) . . . . ?
C47A C44A C45A C46 71(2) . . . . ?
C48A C41A C42A C43A 18(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_240923lu_lch_8_0m
_database_code_depnum_ccdc_archive 'CCDC 2444968'
loop_
_audit_author_name
_audit_author_address
'Xiong Xiao'
;Nanjing University
China
;
_audit_update_record             
;
2025-06-05 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;
_audit_creation_date             2025-06-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.22 svn.r631f81ec for OlexSys, GUI svn.r7248)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C92 H84 N6, C H2 Cl2'
_chemical_formula_sum            'C93 H86 Cl2 N6'
_chemical_formula_weight         1358.57
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   15.8075(6)
_cell_length_b                   15.8075(6)
_cell_length_c                   58.762(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14683.4(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9402
_cell_measurement_temperature    223.00
_cell_measurement_theta_max      73.987
_cell_measurement_theta_min      3.175
_shelx_estimated_absorpt_T_max   0.900
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    1.195
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1118 before and 0.0713 after correction.
The Ratio of minimum to maximum transmission is 0.8992.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5760
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       73
_diffrn_reflns_limit_l_min       -72
_diffrn_reflns_number            291379
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.684
_diffrn_reflns_theta_min         2.895
_diffrn_ambient_temperature      223.00
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                14146
_reflns_number_total             15043
_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 V8.40B (?, 2016)'
_computing_data_collection       'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 5888 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     950
_refine_ls_number_reflns         15043
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.050
_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)+(0.0512P)²+2.2423P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0886
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Cl1A-C93A \\sim Cl1-C93 \\sim Cl2A-C93A \\sim Cl2-C93
 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl2 \\sim C93 \\sim Cl1A \\sim Cl2A \\sim C93A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Others
 Sof(Cl1A)=Sof(Cl2A)=Sof(C93A)=Sof(H93C)=Sof(H93D)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(C93)=Sof(H93A)=Sof(H93B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C31(H31A,H31B), C38(H38A,H38B), C39(H39A,H39B), C63(H63A,
 H63B), C64(H64A,H64B), C69(H69A,H69B), C70(H70A,H70B), C93(H93A,H93B),
 C93A(H93C,H93D)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C10(H10), C11(H11), C13(H13), C18(H18), C23(H23), C24(H24),
 C25(H25), C26(H26), C33(H33), C34(H34), C36(H36), C37(H37), C41(H41), C42(H42),
  C52(H52), C53(H53), C54(H54), C55(H55), C60(H60), C61(H61), C66(H66),
 C67(H67), C71(H71), C72(H72), C74(H74), C75(H75), C77(H77), C80(H80), C82(H82),
  C83(H83)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C86(H86A,H86B,H86C), C87(H87A,
 H87B,H87C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C),
 C92(H92A,H92B,H92C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.49597(10) 0.21779(9) 0.57667(2) 0.0252(3) Uani 1 1 d . . . . .
N2 N 0.38079(9) 0.09583(10) 0.59808(2) 0.0261(3) Uani 1 1 d . . . . .
N3 N 0.66702(9) 0.22454(10) 0.64506(2) 0.0252(3) Uani 1 1 d . . . . .
N4 N 0.54573(9) 0.11169(10) 0.66710(2) 0.0257(3) Uani 1 1 d . . . . .
N5 N 0.68596(12) 0.31218(13) 0.59042(3) 0.0440(4) Uani 1 1 d . . . . .
N6 N 0.37607(12) -0.01143(12) 0.65013(3) 0.0409(4) Uani 1 1 d . . . . .
C1 C 0.40773(17) 0.61152(14) 0.55596(4) 0.0480(6) Uani 1 1 d . . . . .
H1A H 0.462781 0.606683 0.548779 0.072 Uiso 1 1 calc R U . . .
H1B H 0.414650 0.613594 0.572348 0.072 Uiso 1 1 calc R U . . .
H1C H 0.380129 0.662843 0.550787 0.072 Uiso 1 1 calc R U . . .
C2 C 0.35363(13) 0.53504(13) 0.54958(3) 0.0323(4) Uani 1 1 d . . . . .
C3 C 0.39583(12) 0.45209(12) 0.55686(3) 0.0284(4) Uani 1 1 d . . . . .
C4 C 0.42787(13) 0.44418(12) 0.57913(3) 0.0321(4) Uani 1 1 d . . . . .
H4 H 0.424978 0.491190 0.588895 0.039 Uiso 1 1 calc R U . . .
C5 C 0.46357(13) 0.36978(12) 0.58725(3) 0.0313(4) Uani 1 1 d . . . . .
H5 H 0.484774 0.366178 0.602168 0.038 Uiso 1 1 calc R U . . .
C6 C 0.46689(11) 0.30099(11) 0.57263(3) 0.0258(3) Uani 1 1 d . . . . .
C7 C 0.43404(12) 0.30569(11) 0.55052(3) 0.0261(3) Uani 1 1 d . . . . .
C8 C 0.44045(11) 0.22188(11) 0.54070(3) 0.0257(3) Uani 1 1 d . . . . .
C9 C 0.47940(11) 0.16974(11) 0.55705(3) 0.0248(3) Uani 1 1 d . . . . .
C10 C 0.49695(12) 0.08587(12) 0.55283(3) 0.0276(4) Uani 1 1 d . . . . .
H10 H 0.526938 0.052642 0.563365 0.033 Uiso 1 1 calc R U . . .
C11 C 0.46848(12) 0.05246(12) 0.53238(3) 0.0300(4) Uani 1 1 d . . . . .
H11 H 0.478573 -0.005050 0.529348 0.036 Uiso 1 1 calc R U . . .
C12 C 0.42541(12) 0.10046(12) 0.51604(3) 0.0290(4) Uani 1 1 d . . . . .
C13 C 0.41346(12) 0.18668(12) 0.52022(3) 0.0286(4) Uani 1 1 d . . . . .
H13 H 0.387197 0.220913 0.509215 0.034 Uiso 1 1 calc R U . . .
C14 C 0.38960(14) 0.06095(13) 0.49424(3) 0.0352(4) Uani 1 1 d . . . . .
C15 C 0.29312(15) 0.06868(18) 0.49455(4) 0.0493(6) Uani 1 1 d . . . . .
H15A H 0.277367 0.127970 0.494960 0.074 Uiso 1 1 calc R U . . .
H15B H 0.270911 0.040325 0.507911 0.074 Uiso 1 1 calc R U . . .
H15C H 0.269913 0.042656 0.480964 0.074 Uiso 1 1 calc R U . . .
C16 C 0.42470(19) 0.10711(18) 0.47336(4) 0.0522(6) Uani 1 1 d . . . . .
H16A H 0.486030 0.106113 0.473797 0.078 Uiso 1 1 calc R U . . .
H16B H 0.405170 0.165281 0.473426 0.078 Uiso 1 1 calc R U . . .
H16C H 0.405119 0.079168 0.459642 0.078 Uiso 1 1 calc R U . . .
C17 C 0.4116(2) -0.03277(16) 0.49219(5) 0.0592(7) Uani 1 1 d . . . . .
H17A H 0.386182 -0.063603 0.504712 0.089 Uiso 1 1 calc R U . . .
H17B H 0.472545 -0.039676 0.492652 0.089 Uiso 1 1 calc R U . . .
H17C H 0.390044 -0.054569 0.477886 0.089 Uiso 1 1 calc R U . . .
C18 C 0.39939(12) 0.38178(12) 0.54278(3) 0.0279(4) Uani 1 1 d . . . . .
H18 H 0.378255 0.385334 0.527862 0.033 Uiso 1 1 calc R U . . .
C19 C 0.26844(16) 0.54207(18) 0.56201(4) 0.0487(6) Uani 1 1 d . . . . .
H19A H 0.278071 0.543341 0.578308 0.073 Uiso 1 1 calc R U . . .
H19B H 0.233448 0.493686 0.558206 0.073 Uiso 1 1 calc R U . . .
H19C H 0.240000 0.593628 0.557362 0.073 Uiso 1 1 calc R U . . .
C20 C 0.33738(14) 0.53757(13) 0.52388(3) 0.0367(4) Uani 1 1 d . . . . .
H20A H 0.296295 0.494496 0.519867 0.055 Uiso 1 1 calc R U . . .
H20B H 0.389878 0.527005 0.515818 0.055 Uiso 1 1 calc R U . . .
H20C H 0.315680 0.592806 0.519681 0.055 Uiso 1 1 calc R U . . .
C21 C 0.37510(12) 0.01381(12) 0.58887(3) 0.0285(4) Uani 1 1 d . . . . .
C22 C 0.31214(12) 0.01397(13) 0.57189(3) 0.0325(4) Uani 1 1 d . . . . .
C23 C 0.29617(15) -0.06148(16) 0.56018(4) 0.0449(5) Uani 1 1 d . . . . .
H23 H 0.254486 -0.063324 0.548787 0.054 Uiso 1 1 calc R U . . .
C24 C 0.34184(18) -0.13288(16) 0.56546(5) 0.0517(6) Uani 1 1 d . . . . .
H24 H 0.330739 -0.183587 0.557654 0.062 Uiso 1 1 calc R U . . .
C25 C 0.40465(16) -0.13125(14) 0.58227(4) 0.0455(5) Uani 1 1 d . . . . .
H25 H 0.435105 -0.180815 0.585579 0.055 Uiso 1 1 calc R U . . .
C26 C 0.42246(13) -0.05741(13) 0.59409(3) 0.0348(4) Uani 1 1 d . . . . .
H26 H 0.465080 -0.055725 0.605236 0.042 Uiso 1 1 calc R U . . .
C27 C 0.27939(12) 0.09906(13) 0.57015(3) 0.0304(4) Uani 1 1 d . . . . .
C28 C 0.32161(11) 0.14765(12) 0.58658(3) 0.0270(4) Uani 1 1 d . . . . .
C29 C 0.29573(12) 0.22886(13) 0.59293(3) 0.0332(4) Uani 1 1 d . . . . .
C30 C 0.30386(15) 0.26237(15) 0.61689(4) 0.0427(5) Uani 1 1 d . . . . .
H30A H 0.287231 0.322091 0.617112 0.051 Uiso 1 1 calc R U . . .
H30B H 0.363187 0.258921 0.621639 0.051 Uiso 1 1 calc R U . . .
C31 C 0.24695(17) 0.2114(2) 0.63453(4) 0.0601(7) Uani 1 1 d . . . . .
H31A H 0.283738 0.175216 0.643767 0.072 Uiso 1 1 calc R U . . .
H31B H 0.219487 0.251850 0.644787 0.072 Uiso 1 1 calc R U . . .
C32 C 0.17982(15) 0.1571(2) 0.62361(4) 0.0538(7) Uani 1 1 d . . . . .
C33 C 0.19080(15) 0.0703(2) 0.62099(4) 0.0519(6) Uani 1 1 d . . . . .
H33 H 0.226519 0.041162 0.631107 0.062 Uiso 1 1 calc R U . . .
C34 C 0.15088(16) 0.0261(2) 0.60406(4) 0.0537(6) Uani 1 1 d . . . . .
H34 H 0.158990 -0.032571 0.602726 0.064 Uiso 1 1 calc R U . . .
C35 C 0.09814(14) 0.0684(2) 0.58877(4) 0.0530(7) Uani 1 1 d . . . . .
C36 C 0.07304(15) 0.1504(2) 0.59446(5) 0.0574(7) Uani 1 1 d . . . . .
H36 H 0.028020 0.175574 0.586510 0.069 Uiso 1 1 calc R U . . .
C37 C 0.11294(15) 0.1953(2) 0.61153(4) 0.0565(7) Uani 1 1 d . . . . .
H37 H 0.095669 0.250639 0.615046 0.068 Uiso 1 1 calc R U . . .
C38 C 0.08633(17) 0.0348(2) 0.56502(5) 0.0595(7) Uani 1 1 d . . . . .
H38A H 0.026695 0.040318 0.560704 0.071 Uiso 1 1 calc R U . . .
H38B H 0.100812 -0.025443 0.564761 0.071 Uiso 1 1 calc R U . . .
C39 C 0.14251(15) 0.08291(18) 0.54714(4) 0.0483(6) Uani 1 1 d . . . . .
H39A H 0.168259 0.041483 0.536844 0.058 Uiso 1 1 calc R U . . .
H39B H 0.106209 0.119969 0.538008 0.058 Uiso 1 1 calc R U . . .
C40 C 0.21180(13) 0.13548(15) 0.55789(3) 0.0371(5) Uani 1 1 d . . . . .
C41 C 0.20129(13) 0.22198(16) 0.56022(4) 0.0421(5) Uani 1 1 d . . . . .
H41 H 0.166327 0.250872 0.549877 0.051 Uiso 1 1 calc R U . . .
C42 C 0.24121(13) 0.26751(15) 0.57753(4) 0.0404(5) Uani 1 1 d . . . . .
H42 H 0.230952 0.325888 0.578808 0.048 Uiso 1 1 calc R U . . .
C43 C 0.45419(11) 0.12694(11) 0.60894(3) 0.0234(3) Uani 1 1 d . . . . .
C44 C 0.51009(11) 0.18426(11) 0.59853(3) 0.0239(3) Uani 1 1 d . . . . .
C45 C 0.58140(11) 0.21237(11) 0.61067(3) 0.0242(3) Uani 1 1 d . . . . .
C46 C 0.59704(11) 0.18928(11) 0.63342(3) 0.0231(3) Uani 1 1 d . . . . .
C47 C 0.54018(11) 0.13343(11) 0.64384(3) 0.0241(3) Uani 1 1 d . . . . .
C48 C 0.47180(11) 0.10121(11) 0.63138(3) 0.0243(3) Uani 1 1 d . . . . .
C49 C 0.41748(12) 0.03982(12) 0.64210(3) 0.0287(4) Uani 1 1 d . . . . .
C50 C 0.63955(12) 0.26786(12) 0.59933(3) 0.0294(4) Uani 1 1 d . . . . .
C51 C 0.75090(11) 0.19551(11) 0.64251(3) 0.0273(4) Uani 1 1 d . . . . .
C52 C 0.78731(12) 0.15518(13) 0.62401(3) 0.0332(4) Uani 1 1 d . . . . .
H52 H 0.755273 0.141188 0.611072 0.040 Uiso 1 1 calc R U . . .
C53 C 0.87283(14) 0.13623(15) 0.62533(4) 0.0431(5) Uani 1 1 d . . . . .
H53 H 0.899702 0.110363 0.612867 0.052 Uiso 1 1 calc R U . . .
C54 C 0.91960(14) 0.15483(16) 0.64477(5) 0.0476(5) Uani 1 1 d . . . . .
H54 H 0.977524 0.141505 0.645228 0.057 Uiso 1 1 calc R U . . .
C55 C 0.88208(14) 0.19254(15) 0.66336(4) 0.0423(5) Uani 1 1 d . . . . .
H55 H 0.913833 0.203564 0.676558 0.051 Uiso 1 1 calc R U . . .
C56 C 0.79636(12) 0.21427(12) 0.66243(3) 0.0308(4) Uani 1 1 d . . . . .
C57 C 0.73849(13) 0.25442(12) 0.67819(3) 0.0313(4) Uani 1 1 d . . . . .
C58 C 0.66023(12) 0.26143(12) 0.66689(3) 0.0273(4) Uani 1 1 d . . . . .
C59 C 0.59447(13) 0.31292(13) 0.67453(3) 0.0333(4) Uani 1 1 d . . . . .
C60 C 0.60128(15) 0.33744(15) 0.69716(4) 0.0431(5) Uani 1 1 d . . . . .
H60 H 0.554208 0.361780 0.704420 0.052 Uiso 1 1 calc R U . . .
C61 C 0.67598(17) 0.32688(16) 0.70937(4) 0.0468(6) Uani 1 1 d . . . . .
H61 H 0.677115 0.341825 0.724850 0.056 Uiso 1 1 calc R U . . .
C62 C 0.74883(15) 0.29498(14) 0.69939(3) 0.0395(5) Uani 1 1 d . . . . .
C63 C 0.83505(17) 0.31936(18) 0.70850(4) 0.0501(6) Uani 1 1 d . . . . .
H63A H 0.872818 0.270342 0.707471 0.060 Uiso 1 1 calc R U . . .
H63B H 0.829651 0.334440 0.724615 0.060 Uiso 1 1 calc R U . . .
C64 C 0.87611(17) 0.39592(19) 0.69527(5) 0.0568(7) Uani 1 1 d . . . . .
H64A H 0.894301 0.438675 0.706311 0.068 Uiso 1 1 calc R U . . .
H64B H 0.926552 0.375800 0.687227 0.068 Uiso 1 1 calc R U . . .
C65 C 0.81706(15) 0.43673(15) 0.67832(4) 0.0443(5) Uani 1 1 d . . . . .
C66 C 0.81574(14) 0.41130(14) 0.65557(4) 0.0399(5) Uani 1 1 d . . . . .
H66 H 0.864895 0.389247 0.648803 0.048 Uiso 1 1 calc R U . . .
C67 C 0.74186(14) 0.41854(13) 0.64294(4) 0.0365(4) Uani 1 1 d . . . . .
H67 H 0.741490 0.401269 0.627632 0.044 Uiso 1 1 calc R U . . .
C68 C 0.66841(14) 0.45100(13) 0.65261(4) 0.0388(5) Uani 1 1 d . . . . .
C69 C 0.58233(15) 0.42689(15) 0.64344(4) 0.0451(5) Uani 1 1 d . . . . .
H69A H 0.588937 0.405039 0.627933 0.054 Uiso 1 1 calc R U . . .
H69B H 0.546943 0.477704 0.642632 0.054 Uiso 1 1 calc R U . . .
C70 C 0.53562(13) 0.35804(14) 0.65841(4) 0.0391(5) Uani 1 1 d . . . . .
H70A H 0.490679 0.385537 0.667202 0.047 Uiso 1 1 calc R U . . .
H70B H 0.509053 0.316380 0.648338 0.047 Uiso 1 1 calc R U . . .
C71 C 0.67676(16) 0.49374(14) 0.67321(4) 0.0455(5) Uani 1 1 d . . . . .
H71 H 0.632170 0.527688 0.678561 0.055 Uiso 1 1 calc R U . . .
C72 C 0.75008(17) 0.48661(16) 0.68583(4) 0.0497(6) Uani 1 1 d . . . . .
H72 H 0.754836 0.515860 0.699698 0.060 Uiso 1 1 calc R U . . .
C73 C 0.61649(11) 0.07629(11) 0.67790(3) 0.0248(3) Uani 1 1 d . . . . .
C74 C 0.68447(12) 0.03315(12) 0.66853(3) 0.0281(4) Uani 1 1 d . . . . .
H74 H 0.689117 0.025017 0.652728 0.034 Uiso 1 1 calc R U . . .
C75 C 0.74513(12) 0.00257(12) 0.68335(3) 0.0296(4) Uani 1 1 d . . . . .
H75 H 0.791928 -0.026529 0.677337 0.035 Uiso 1 1 calc R U . . .
C76 C 0.73956(12) 0.01332(12) 0.70716(3) 0.0291(4) Uani 1 1 d . . . . .
C77 C 0.67059(12) 0.05612(12) 0.71591(3) 0.0287(4) Uani 1 1 d . . . . .
H77 H 0.665694 0.064032 0.731705 0.034 Uiso 1 1 calc R U . . .
C78 C 0.60821(11) 0.08763(11) 0.70140(3) 0.0261(4) Uani 1 1 d . . . . .
C79 C 0.53013(11) 0.13345(12) 0.70528(3) 0.0269(4) Uani 1 1 d . . . . .
C80 C 0.49128(12) 0.16638(13) 0.72456(3) 0.0305(4) Uani 1 1 d . . . . .
H80 H 0.515133 0.156350 0.738966 0.037 Uiso 1 1 calc R U . . .
C81 C 0.41726(12) 0.21418(13) 0.72281(3) 0.0311(4) Uani 1 1 d . . . . .
C82 C 0.38356(12) 0.22758(13) 0.70101(3) 0.0316(4) Uani 1 1 d . . . . .
H82 H 0.334008 0.260027 0.699596 0.038 Uiso 1 1 calc R U . . .
C83 C 0.42036(12) 0.19494(13) 0.68146(3) 0.0296(4) Uani 1 1 d . . . . .
H83 H 0.396190 0.204488 0.667066 0.036 Uiso 1 1 calc R U . . .
C84 C 0.49365(11) 0.14793(12) 0.68376(3) 0.0256(3) Uani 1 1 d . . . . .
C85 C 0.37778(14) 0.25274(14) 0.74425(3) 0.0367(4) Uani 1 1 d . . . . .
C86 C 0.36249(16) 0.18368(17) 0.76219(4) 0.0461(5) Uani 1 1 d . . . . .
H86A H 0.416005 0.157883 0.766322 0.069 Uiso 1 1 calc R U . . .
H86B H 0.325034 0.140901 0.755984 0.069 Uiso 1 1 calc R U . . .
H86C H 0.336787 0.208676 0.775586 0.069 Uiso 1 1 calc R U . . .
C87 C 0.29219(18) 0.2946(2) 0.73950(4) 0.0582(7) Uani 1 1 d . . . . .
H87A H 0.254750 0.254071 0.732275 0.087 Uiso 1 1 calc R U . . .
H87B H 0.300252 0.342751 0.729497 0.087 Uiso 1 1 calc R U . . .
H87C H 0.267373 0.313488 0.753714 0.087 Uiso 1 1 calc R U . . .
C88 C 0.43877(19) 0.31957(18) 0.75384(4) 0.0549(6) Uani 1 1 d . . . . .
H88A H 0.448534 0.362968 0.742465 0.082 Uiso 1 1 calc R U . . .
H88B H 0.492066 0.292894 0.757767 0.082 Uiso 1 1 calc R U . . .
H88C H 0.414202 0.345011 0.767324 0.082 Uiso 1 1 calc R U . . .
C89 C 0.80902(13) -0.02344(14) 0.72253(4) 0.0365(4) Uani 1 1 d . . . . .
C90 C 0.89279(17) 0.0187(2) 0.71670(6) 0.0683(8) Uani 1 1 d . . . . .
H90A H 0.937218 -0.004909 0.726159 0.102 Uiso 1 1 calc R U . . .
H90B H 0.888561 0.079036 0.719424 0.102 Uiso 1 1 calc R U . . .
H90C H 0.906017 0.008703 0.700806 0.102 Uiso 1 1 calc R U . . .
C91 C 0.8164(3) -0.11851(19) 0.71855(5) 0.0728(10) Uani 1 1 d . . . . .
H91A H 0.860055 -0.141545 0.728360 0.109 Uiso 1 1 calc R U . . .
H91B H 0.831135 -0.128999 0.702772 0.109 Uiso 1 1 calc R U . . .
H91C H 0.762774 -0.145430 0.721980 0.109 Uiso 1 1 calc R U . . .
C92 C 0.79050(19) -0.0089(2) 0.74765(4) 0.0661(9) Uani 1 1 d . . . . .
H92A H 0.785103 0.051266 0.750525 0.099 Uiso 1 1 calc R U . . .
H92B H 0.836444 -0.031639 0.756730 0.099 Uiso 1 1 calc R U . . .
H92C H 0.738141 -0.037142 0.751716 0.099 Uiso 1 1 calc R U . . .
Cl1 Cl 0.6087(2) -0.2669(2) 0.69450(5) 0.0764(6) Uani 0.785(6) 1 d D U P A 1
Cl2 Cl 0.52632(7) -0.13925(7) 0.66742(4) 0.0699(5) Uani 0.785(6) 1 d D U P A 1
C93 C 0.6221(4) -0.1909(4) 0.67274(12) 0.0803(17) Uani 0.785(6) 1 d D U P A 1
H93A H 0.664983 -0.149560 0.677354 0.096 Uiso 0.785(6) 1 calc R U P A 1
H93B H 0.641828 -0.218848 0.658822 0.096 Uiso 0.785(6) 1 calc R U P A 1
Cl1A Cl 0.6279(9) -0.2745(8) 0.6884(2) 0.077(2) Uani 0.215(6) 1 d D U P A 2
Cl2A Cl 0.5594(9) -0.1541(5) 0.6543(2) 0.133(4) Uani 0.215(6) 1 d D U P A 2
C93A C 0.6165(12) -0.1666(8) 0.6803(3) 0.056(4) Uani 0.215(6) 1 d D U P A 2
H93C H 0.672796 -0.141375 0.678534 0.067 Uiso 0.215(6) 1 calc R U P A 2
H93D H 0.587014 -0.136001 0.692384 0.067 Uiso 0.215(6) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C6 1.413(2) . ?
N1 C9 1.405(2) . ?
N1 C44 1.407(2) . ?
N2 C21 1.408(2) . ?
N2 C28 1.415(2) . ?
N2 C43 1.413(2) . ?
N3 C46 1.415(2) . ?
N3 C51 1.411(2) . ?
N3 C58 1.413(2) . ?
N4 C47 1.412(2) . ?
N4 C73 1.402(2) . ?
N4 C84 1.402(2) . ?
N5 C50 1.142(3) . ?
N6 C49 1.143(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C1 C2 1.528(3) . ?
C2 C3 1.532(3) . ?
C2 C19 1.536(3) . ?
C2 C20 1.533(3) . ?
C3 C4 1.409(3) . ?
C3 C18 1.387(3) . ?
C4 H4 0.9400 . ?
C4 C5 1.389(3) . ?
C5 H5 0.9400 . ?
C5 C6 1.387(3) . ?
C6 C7 1.401(2) . ?
C7 C8 1.449(3) . ?
C7 C18 1.398(3) . ?
C8 C9 1.407(2) . ?
C8 C13 1.393(2) . ?
C9 C10 1.377(3) . ?
C10 H10 0.9400 . ?
C10 C11 1.388(3) . ?
C11 H11 0.9400 . ?
C11 C12 1.400(3) . ?
C12 C13 1.398(3) . ?
C12 C14 1.533(3) . ?
C13 H13 0.9400 . ?
C14 C15 1.530(3) . ?
C14 C16 1.531(3) . ?
C14 C17 1.526(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18 0.9400 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 C22 1.409(3) . ?
C21 C26 1.386(3) . ?
C22 C23 1.400(3) . ?
C22 C27 1.445(3) . ?
C23 H23 0.9400 . ?
C23 C24 1.375(4) . ?
C24 H24 0.9400 . ?
C24 C25 1.401(4) . ?
C25 H25 0.9400 . ?
C25 C26 1.387(3) . ?
C26 H26 0.9400 . ?
C27 C28 1.403(3) . ?
C27 C40 1.411(3) . ?
C28 C29 1.398(3) . ?
C29 C30 1.510(3) . ?
C29 C42 1.391(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 C31 1.591(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 C32 1.508(4) . ?
C32 C33 1.393(4) . ?
C32 C37 1.409(4) . ?
C33 H33 0.9400 . ?
C33 C34 1.369(4) . ?
C34 H34 0.9400 . ?
C34 C35 1.396(4) . ?
C35 C36 1.396(5) . ?
C35 C38 1.505(4) . ?
C36 H36 0.9400 . ?
C36 C37 1.381(4) . ?
C37 H37 0.9400 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 C39 1.572(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 C40 1.513(3) . ?
C40 C41 1.384(3) . ?
C41 H41 0.9400 . ?
C41 C42 1.396(3) . ?
C42 H42 0.9400 . ?
C43 C44 1.406(2) . ?
C43 C48 1.408(2) . ?
C44 C45 1.406(2) . ?
C45 C46 1.407(2) . ?
C45 C50 1.435(3) . ?
C46 C47 1.401(2) . ?
C47 C48 1.401(2) . ?
C48 C49 1.441(3) . ?
C51 C52 1.385(3) . ?
C51 C56 1.405(3) . ?
C52 H52 0.9400 . ?
C52 C53 1.387(3) . ?
C53 H53 0.9400 . ?
C53 C54 1.392(3) . ?
C54 H54 0.9400 . ?
C54 C55 1.379(4) . ?
C55 H55 0.9400 . ?
C55 C56 1.399(3) . ?
C56 C57 1.448(3) . ?
C57 C58 1.408(3) . ?
C57 C62 1.410(3) . ?
C58 C59 1.395(3) . ?
C59 C60 1.390(3) . ?
C59 C70 1.507(3) . ?
C60 H60 0.9400 . ?
C60 C61 1.392(4) . ?
C61 H61 0.9400 . ?
C61 C62 1.387(4) . ?
C62 C63 1.514(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 C64 1.578(4) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 C65 1.510(3) . ?
C65 C66 1.396(3) . ?
C65 C72 1.392(4) . ?
C66 H66 0.9400 . ?
C66 C67 1.388(3) . ?
C67 H67 0.9400 . ?
C67 C68 1.391(3) . ?
C68 C69 1.512(3) . ?
C68 C71 1.393(3) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 C70 1.582(3) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C71 H71 0.9400 . ?
C71 C72 1.380(4) . ?
C72 H72 0.9400 . ?
C73 C74 1.387(3) . ?
C73 C78 1.399(2) . ?
C74 H74 0.9400 . ?
C74 C75 1.383(3) . ?
C75 H75 0.9400 . ?
C75 C76 1.412(3) . ?
C76 C77 1.382(3) . ?
C76 C89 1.536(3) . ?
C77 H77 0.9400 . ?
C77 C78 1.395(2) . ?
C78 C79 1.449(3) . ?
C79 C80 1.390(3) . ?
C79 C84 1.408(2) . ?
C80 H80 0.9400 . ?
C80 C81 1.397(3) . ?
C81 C82 1.404(3) . ?
C81 C85 1.532(3) . ?
C82 H82 0.9400 . ?
C82 C83 1.387(3) . ?
C83 H83 0.9400 . ?
C83 C84 1.383(3) . ?
C85 C86 1.537(3) . ?
C85 C87 1.532(3) . ?
C85 C88 1.537(4) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 H86C 0.9700 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 H87C 0.9700 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 H88C 0.9700 . ?
C89 C90 1.521(4) . ?
C89 C91 1.525(4) . ?
C89 C92 1.523(3) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 H90C 0.9700 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 H91C 0.9700 . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C92 H92C 0.9700 . ?
Cl1 C93 1.767(6) . ?
Cl2 C93 1.749(5) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
Cl1A C93A 1.779(10) . ?
Cl2A C93A 1.783(10) . ?
C93A H93C 0.9800 . ?
C93A H93D 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 N1 C6 107.75(14) . . ?
C9 N1 C44 125.08(15) . . ?
C44 N1 C6 123.72(15) . . ?
C21 N2 C28 107.90(14) . . ?
C21 N2 C43 123.15(15) . . ?
C43 N2 C28 123.86(15) . . ?
C51 N3 C46 123.72(15) . . ?
C51 N3 C58 107.58(14) . . ?
C58 N3 C46 122.83(15) . . ?
C73 N4 C47 125.78(15) . . ?
C84 N4 C47 122.70(15) . . ?
C84 N4 C73 108.38(14) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 C3 111.41(17) . . ?
C1 C2 C19 108.49(19) . . ?
C1 C2 C20 108.35(18) . . ?
C3 C2 C19 108.12(17) . . ?
C3 C2 C20 111.74(16) . . ?
C20 C2 C19 108.65(18) . . ?
C4 C3 C2 119.46(17) . . ?
C18 C3 C2 122.49(16) . . ?
C18 C3 C4 117.93(17) . . ?
C3 C4 H4 118.6 . . ?
C5 C4 C3 122.71(18) . . ?
C5 C4 H4 118.6 . . ?
C4 C5 H5 121.1 . . ?
C6 C5 C4 117.79(17) . . ?
C6 C5 H5 121.1 . . ?
C5 C6 N1 129.65(16) . . ?
C5 C6 C7 121.26(17) . . ?
C7 C6 N1 108.99(15) . . ?
C6 C7 C8 107.16(15) . . ?
C18 C7 C6 119.50(16) . . ?
C18 C7 C8 133.23(16) . . ?
C9 C8 C7 107.12(15) . . ?
C13 C8 C7 133.48(17) . . ?
C13 C8 C9 119.32(17) . . ?
N1 C9 C8 108.95(15) . . ?
C10 C9 N1 129.08(16) . . ?
C10 C9 C8 121.96(16) . . ?
C9 C10 H10 121.4 . . ?
C9 C10 C11 117.18(17) . . ?
C11 C10 H10 121.4 . . ?
C10 C11 H11 118.5 . . ?
C10 C11 C12 123.04(18) . . ?
C12 C11 H11 118.5 . . ?
C11 C12 C14 122.10(17) . . ?
C13 C12 C11 118.26(17) . . ?
C13 C12 C14 119.62(17) . . ?
C8 C13 C12 120.01(17) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C12 109.00(17) . . ?
C15 C14 C16 109.4(2) . . ?
C16 C14 C12 109.96(18) . . ?
C17 C14 C12 112.16(17) . . ?
C17 C14 C15 107.8(2) . . ?
C17 C14 C16 108.5(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 C18 C7 120.77(16) . . ?
C3 C18 H18 119.6 . . ?
C7 C18 H18 119.6 . . ?
C2 C19 H19A 109.5 . . ?
C2 C19 H19B 109.5 . . ?
C2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C2 C20 H20A 109.5 . . ?
C2 C20 H20B 109.5 . . ?
C2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 108.40(16) . . ?
C26 C21 N2 128.92(17) . . ?
C26 C21 C22 122.66(18) . . ?
C21 C22 C27 107.75(17) . . ?
C23 C22 C21 118.3(2) . . ?
C23 C22 C27 133.93(19) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(2) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 121.1(2) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(2) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 117.6(2) . . ?
C21 C26 H26 121.2 . . ?
C25 C26 H26 121.2 . . ?
C28 C27 C22 106.89(16) . . ?
C28 C27 C40 119.22(19) . . ?
C40 C27 C22 133.40(19) . . ?
C27 C28 N2 109.03(17) . . ?
C29 C28 N2 126.71(17) . . ?
C29 C28 C27 123.17(17) . . ?
C28 C29 C30 123.09(18) . . ?
C42 C29 C28 114.28(19) . . ?
C42 C29 C30 120.35(19) . . ?
C29 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
C29 C30 C31 112.4(2) . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
C30 C31 H31A 108.7 . . ?
C30 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 C30 114.1(2) . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C33 C32 C31 121.4(2) . . ?
C33 C32 C37 117.3(3) . . ?
C37 C32 C31 119.9(3) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.7(3) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 117.4(3) . . ?
C34 C35 C38 120.2(3) . . ?
C36 C35 C38 121.0(2) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.4(2) . . ?
C37 C36 H36 119.3 . . ?
C32 C37 H37 120.4 . . ?
C36 C37 C32 119.3(3) . . ?
C36 C37 H37 120.4 . . ?
C35 C38 H38A 109.1 . . ?
C35 C38 H38B 109.1 . . ?
C35 C38 C39 112.3(2) . . ?
H38A C38 H38B 107.9 . . ?
C39 C38 H38A 109.1 . . ?
C39 C38 H38B 109.1 . . ?
C38 C39 H39A 108.9 . . ?
C38 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 C38 113.30(19) . . ?
C40 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C27 C40 C39 122.5(2) . . ?
C41 C40 C27 116.31(19) . . ?
C41 C40 C39 119.8(2) . . ?
C40 C41 H41 119.1 . . ?
C40 C41 C42 121.80(19) . . ?
C42 C41 H41 119.1 . . ?
C29 C42 C41 121.8(2) . . ?
C29 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C44 C43 N2 122.94(15) . . ?
C44 C43 C48 118.01(15) . . ?
C48 C43 N2 119.03(15) . . ?
C43 C44 N1 122.71(15) . . ?
C43 C44 C45 119.12(15) . . ?
C45 C44 N1 118.12(15) . . ?
C44 C45 C46 122.74(16) . . ?
C44 C45 C50 118.10(15) . . ?
C46 C45 C50 119.15(16) . . ?
C45 C46 N3 119.63(16) . . ?
C47 C46 N3 122.56(15) . . ?
C47 C46 C45 117.79(16) . . ?
C46 C47 N4 122.47(15) . . ?
C46 C47 C48 119.68(15) . . ?
C48 C47 N4 117.73(16) . . ?
C43 C48 C49 119.10(16) . . ?
C47 C48 C43 122.49(16) . . ?
C47 C48 C49 118.42(15) . . ?
N6 C49 C48 177.2(2) . . ?
N5 C50 C45 179.6(2) . . ?
C52 C51 N3 128.56(17) . . ?
C52 C51 C56 122.57(18) . . ?
C56 C51 N3 108.87(16) . . ?
C51 C52 H52 121.3 . . ?
C51 C52 C53 117.43(19) . . ?
C53 C52 H52 121.3 . . ?
C52 C53 H53 119.4 . . ?
C52 C53 C54 121.2(2) . . ?
C54 C53 H53 119.4 . . ?
C53 C54 H54 119.6 . . ?
C55 C54 C53 120.9(2) . . ?
C55 C54 H54 119.6 . . ?
C54 C55 H55 120.3 . . ?
C54 C55 C56 119.5(2) . . ?
C56 C55 H55 120.3 . . ?
C51 C56 C57 107.59(16) . . ?
C55 C56 C51 118.44(19) . . ?
C55 C56 C57 133.98(19) . . ?
C58 C57 C56 106.71(16) . . ?
C58 C57 C62 118.85(19) . . ?
C62 C57 C56 133.69(19) . . ?
C57 C58 N3 109.20(16) . . ?
C59 C58 N3 126.14(17) . . ?
C59 C58 C57 123.28(17) . . ?
C58 C59 C70 122.28(18) . . ?
C60 C59 C58 114.4(2) . . ?
C60 C59 C70 121.2(2) . . ?
C59 C60 H60 119.1 . . ?
C59 C60 C61 121.7(2) . . ?
C61 C60 H60 119.1 . . ?
C60 C61 H61 119.0 . . ?
C62 C61 C60 122.00(19) . . ?
C62 C61 H61 119.0 . . ?
C57 C62 C63 122.2(2) . . ?
C61 C62 C57 116.3(2) . . ?
C61 C62 C63 120.3(2) . . ?
C62 C63 H63A 109.0 . . ?
C62 C63 H63B 109.0 . . ?
C62 C63 C64 113.01(19) . . ?
H63A C63 H63B 107.8 . . ?
C64 C63 H63A 109.0 . . ?
C64 C63 H63B 109.0 . . ?
C63 C64 H64A 108.9 . . ?
C63 C64 H64B 108.9 . . ?
H64A C64 H64B 107.7 . . ?
C65 C64 C63 113.5(2) . . ?
C65 C64 H64A 108.9 . . ?
C65 C64 H64B 108.9 . . ?
C66 C65 C64 121.2(2) . . ?
C72 C65 C64 120.2(2) . . ?
C72 C65 C66 117.1(2) . . ?
C65 C66 H66 120.0 . . ?
C67 C66 C65 120.1(2) . . ?
C67 C66 H66 120.0 . . ?
C66 C67 H67 119.5 . . ?
C66 C67 C68 120.9(2) . . ?
C68 C67 H67 119.5 . . ?
C67 C68 C69 120.8(2) . . ?
C67 C68 C71 117.1(2) . . ?
C71 C68 C69 121.2(2) . . ?
C68 C69 H69A 108.9 . . ?
C68 C69 H69B 108.9 . . ?
C68 C69 C70 113.27(19) . . ?
H69A C69 H69B 107.7 . . ?
C70 C69 H69A 108.9 . . ?
C70 C69 H69B 108.9 . . ?
C59 C70 C69 112.76(17) . . ?
C59 C70 H70A 109.0 . . ?
C59 C70 H70B 109.0 . . ?
C69 C70 H70A 109.0 . . ?
C69 C70 H70B 109.0 . . ?
H70A C70 H70B 107.8 . . ?
C68 C71 H71 119.8 . . ?
C72 C71 C68 120.5(2) . . ?
C72 C71 H71 119.8 . . ?
C65 C72 H72 119.5 . . ?
C71 C72 C65 121.0(2) . . ?
C71 C72 H72 119.5 . . ?
C74 C73 N4 129.39(16) . . ?
C74 C73 C78 121.84(16) . . ?
C78 C73 N4 108.72(15) . . ?
C73 C74 H74 121.3 . . ?
C75 C74 C73 117.33(16) . . ?
C75 C74 H74 121.3 . . ?
C74 C75 H75 118.7 . . ?
C74 C75 C76 122.60(17) . . ?
C76 C75 H75 118.7 . . ?
C75 C76 C89 119.51(17) . . ?
C77 C76 C75 118.47(17) . . ?
C77 C76 C89 122.03(17) . . ?
C76 C77 H77 119.8 . . ?
C76 C77 C78 120.33(17) . . ?
C78 C77 H77 119.8 . . ?
C73 C78 C79 107.39(15) . . ?
C77 C78 C73 119.42(17) . . ?
C77 C78 C79 133.20(16) . . ?
C80 C79 C78 133.75(16) . . ?
C80 C79 C84 119.35(17) . . ?
C84 C79 C78 106.80(15) . . ?
C79 C80 H80 119.6 . . ?
C79 C80 C81 120.84(17) . . ?
C81 C80 H80 119.6 . . ?
C80 C81 C82 117.82(17) . . ?
C80 C81 C85 119.73(17) . . ?
C82 C81 C85 122.40(17) . . ?
C81 C82 H82 118.6 . . ?
C83 C82 C81 122.74(18) . . ?
C83 C82 H82 118.6 . . ?
C82 C83 H83 121.0 . . ?
C84 C83 C82 118.02(16) . . ?
C84 C83 H83 121.0 . . ?
N4 C84 C79 108.68(15) . . ?
C83 C84 N4 130.02(16) . . ?
C83 C84 C79 121.22(17) . . ?
C81 C85 C86 110.21(18) . . ?
C81 C85 C88 108.62(18) . . ?
C86 C85 C88 109.59(19) . . ?
C87 C85 C81 112.45(17) . . ?
C87 C85 C86 107.0(2) . . ?
C87 C85 C88 108.9(2) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C89 C76 108.94(19) . . ?
C90 C89 C91 109.3(3) . . ?
C90 C89 C92 108.6(2) . . ?
C91 C89 C76 109.72(19) . . ?
C92 C89 C76 112.07(18) . . ?
C92 C89 C91 108.2(2) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
Cl1 C93 H93A 109.7 . . ?
Cl1 C93 H93B 109.7 . . ?
Cl2 C93 Cl1 110.0(4) . . ?
Cl2 C93 H93A 109.7 . . ?
Cl2 C93 H93B 109.7 . . ?
H93A C93 H93B 108.2 . . ?
Cl1A C93A Cl2A 112.7(10) . . ?
Cl1A C93A H93C 109.0 . . ?
Cl1A C93A H93D 109.0 . . ?
Cl2A C93A H93C 109.0 . . ?
Cl2A C93A H93D 109.0 . . ?
H93C C93A H93D 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C6 C7 C8 1.8(2) . . . . ?
N1 C6 C7 C18 178.47(16) . . . . ?
N1 C9 C10 C11 175.81(18) . . . . ?
N1 C44 C45 C46 173.72(16) . . . . ?
N1 C44 C45 C50 -5.4(3) . . . . ?
N2 C21 C22 C23 179.36(18) . . . . ?
N2 C21 C22 C27 1.4(2) . . . . ?
N2 C21 C26 C25 -179.37(19) . . . . ?
N2 C28 C29 C30 -21.5(3) . . . . ?
N2 C28 C29 C42 175.59(18) . . . . ?
N2 C43 C44 N1 2.3(3) . . . . ?
N2 C43 C44 C45 179.59(16) . . . . ?
N2 C43 C48 C47 -175.74(16) . . . . ?
N2 C43 C48 C49 3.9(2) . . . . ?
N3 C46 C47 N4 3.5(3) . . . . ?
N3 C46 C47 C48 179.57(16) . . . . ?
N3 C51 C52 C53 177.1(2) . . . . ?
N3 C51 C56 C55 -178.56(18) . . . . ?
N3 C51 C56 C57 1.5(2) . . . . ?
N3 C58 C59 C60 176.92(18) . . . . ?
N3 C58 C59 C70 -19.6(3) . . . . ?
N4 C47 C48 C43 171.99(16) . . . . ?
N4 C47 C48 C49 -7.6(2) . . . . ?
N4 C73 C74 C75 -178.21(18) . . . . ?
N4 C73 C78 C77 178.86(16) . . . . ?
N4 C73 C78 C79 -1.3(2) . . . . ?
C1 C2 C3 C4 48.4(3) . . . . ?
C1 C2 C3 C18 -135.7(2) . . . . ?
C2 C3 C4 C5 177.10(19) . . . . ?
C2 C3 C18 C7 -176.21(17) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C4 C3 C18 C7 -0.2(3) . . . . ?
C4 C5 C6 N1 -176.97(19) . . . . ?
C4 C5 C6 C7 -1.1(3) . . . . ?
C5 C6 C7 C8 -174.81(17) . . . . ?
C5 C6 C7 C18 1.8(3) . . . . ?
C6 N1 C9 C8 0.2(2) . . . . ?
C6 N1 C9 C10 179.38(18) . . . . ?
C6 N1 C44 C43 103.9(2) . . . . ?
C6 N1 C44 C45 -73.4(2) . . . . ?
C6 C7 C8 C9 -1.7(2) . . . . ?
C6 C7 C8 C13 174.9(2) . . . . ?
C6 C7 C18 C3 -1.1(3) . . . . ?
C7 C8 C9 N1 0.9(2) . . . . ?
C7 C8 C9 C10 -178.34(17) . . . . ?
C7 C8 C13 C12 -176.5(2) . . . . ?
C8 C7 C18 C3 174.46(19) . . . . ?
C8 C9 C10 C11 -5.1(3) . . . . ?
C9 N1 C6 C5 174.99(19) . . . . ?
C9 N1 C6 C7 -1.3(2) . . . . ?
C9 N1 C44 C43 -52.5(3) . . . . ?
C9 N1 C44 C45 130.19(18) . . . . ?
C9 C8 C13 C12 -0.2(3) . . . . ?
C9 C10 C11 C12 1.6(3) . . . . ?
C10 C11 C12 C13 2.5(3) . . . . ?
C10 C11 C12 C14 -176.02(18) . . . . ?
C11 C12 C13 C8 -3.1(3) . . . . ?
C11 C12 C14 C15 115.7(2) . . . . ?
C11 C12 C14 C16 -124.4(2) . . . . ?
C11 C12 C14 C17 -3.6(3) . . . . ?
C13 C8 C9 N1 -176.24(16) . . . . ?
C13 C8 C9 C10 4.5(3) . . . . ?
C13 C12 C14 C15 -62.8(3) . . . . ?
C13 C12 C14 C16 57.1(3) . . . . ?
C13 C12 C14 C17 177.9(2) . . . . ?
C14 C12 C13 C8 175.43(18) . . . . ?
C18 C3 C4 C5 1.0(3) . . . . ?
C18 C7 C8 C9 -177.7(2) . . . . ?
C18 C7 C8 C13 -1.1(4) . . . . ?
C19 C2 C3 C4 -70.7(2) . . . . ?
C19 C2 C3 C18 105.2(2) . . . . ?
C20 C2 C3 C4 169.74(18) . . . . ?
C20 C2 C3 C18 -14.3(3) . . . . ?
C21 N2 C28 C27 -0.4(2) . . . . ?
C21 N2 C28 C29 167.83(18) . . . . ?
C21 N2 C43 C44 103.9(2) . . . . ?
C21 N2 C43 C48 -77.5(2) . . . . ?
C21 C22 C23 C24 -0.1(3) . . . . ?
C21 C22 C27 C28 -1.7(2) . . . . ?
C21 C22 C27 C40 -173.3(2) . . . . ?
C22 C21 C26 C25 -1.5(3) . . . . ?
C22 C23 C24 C25 -0.5(4) . . . . ?
C22 C27 C28 N2 1.3(2) . . . . ?
C22 C27 C28 C29 -167.46(18) . . . . ?
C22 C27 C40 C39 15.2(4) . . . . ?
C22 C27 C40 C41 -178.3(2) . . . . ?
C23 C22 C27 C28 -179.1(2) . . . . ?
C23 C22 C27 C40 9.2(4) . . . . ?
C23 C24 C25 C26 0.1(4) . . . . ?
C24 C25 C26 C21 0.9(3) . . . . ?
C26 C21 C22 C23 1.1(3) . . . . ?
C26 C21 C22 C27 -176.78(18) . . . . ?
C27 C22 C23 C24 177.1(2) . . . . ?
C27 C28 C29 C30 145.2(2) . . . . ?
C27 C28 C29 C42 -17.7(3) . . . . ?
C27 C40 C41 C42 -14.6(3) . . . . ?
C28 N2 C21 C22 -0.6(2) . . . . ?
C28 N2 C21 C26 177.44(19) . . . . ?
C28 N2 C43 C44 -47.8(3) . . . . ?
C28 N2 C43 C48 130.84(18) . . . . ?
C28 C27 C40 C39 -155.6(2) . . . . ?
C28 C27 C40 C41 10.8(3) . . . . ?
C28 C29 C30 C31 -64.4(3) . . . . ?
C28 C29 C42 C41 13.9(3) . . . . ?
C29 C30 C31 C32 -15.6(3) . . . . ?
C30 C29 C42 C41 -149.5(2) . . . . ?
C30 C31 C32 C33 100.6(3) . . . . ?
C30 C31 C32 C37 -65.8(3) . . . . ?
C31 C32 C33 C34 -153.4(2) . . . . ?
C31 C32 C37 C36 153.9(2) . . . . ?
C32 C33 C34 C35 0.5(4) . . . . ?
C33 C32 C37 C36 -13.1(3) . . . . ?
C33 C34 C35 C36 -14.3(3) . . . . ?
C33 C34 C35 C38 151.8(2) . . . . ?
C34 C35 C36 C37 14.4(3) . . . . ?
C34 C35 C38 C39 -99.6(3) . . . . ?
C35 C36 C37 C32 -0.7(4) . . . . ?
C35 C38 C39 C40 15.0(4) . . . . ?
C36 C35 C38 C39 66.0(3) . . . . ?
C37 C32 C33 C34 13.3(3) . . . . ?
C38 C35 C36 C37 -151.5(2) . . . . ?
C38 C39 C40 C27 65.3(3) . . . . ?
C38 C39 C40 C41 -100.6(3) . . . . ?
C39 C40 C41 C42 152.2(2) . . . . ?
C40 C27 C28 N2 174.36(16) . . . . ?
C40 C27 C28 C29 5.6(3) . . . . ?
C40 C41 C42 C29 2.0(3) . . . . ?
C42 C29 C30 C31 97.4(3) . . . . ?
C43 N2 C21 C22 -156.20(16) . . . . ?
C43 N2 C21 C26 21.9(3) . . . . ?
C43 N2 C28 C27 154.90(16) . . . . ?
C43 N2 C28 C29 -36.8(3) . . . . ?
C43 C44 C45 C46 -3.7(3) . . . . ?
C43 C44 C45 C50 177.25(17) . . . . ?
C44 N1 C6 C5 15.1(3) . . . . ?
C44 N1 C6 C7 -161.17(16) . . . . ?
C44 N1 C9 C8 159.74(16) . . . . ?
C44 N1 C9 C10 -21.1(3) . . . . ?
C44 C43 C48 C47 2.9(3) . . . . ?
C44 C43 C48 C49 -177.43(17) . . . . ?
C44 C45 C46 N3 -175.72(16) . . . . ?
C44 C45 C46 C47 2.4(3) . . . . ?
C45 C46 C47 N4 -174.54(16) . . . . ?
C45 C46 C47 C48 1.5(3) . . . . ?
C46 N3 C51 C52 26.5(3) . . . . ?
C46 N3 C51 C56 -153.79(16) . . . . ?
C46 N3 C58 C57 152.72(16) . . . . ?
C46 N3 C58 C59 -40.4(3) . . . . ?
C46 C47 C48 C43 -4.2(3) . . . . ?
C46 C47 C48 C49 176.14(17) . . . . ?
C47 N4 C73 C74 -20.5(3) . . . . ?
C47 N4 C73 C78 162.06(17) . . . . ?
C47 N4 C84 C79 -162.65(16) . . . . ?
C47 N4 C84 C83 14.1(3) . . . . ?
C48 C43 C44 N1 -176.31(16) . . . . ?
C48 C43 C44 C45 1.0(3) . . . . ?
C50 C45 C46 N3 3.3(3) . . . . ?
C50 C45 C46 C47 -178.52(17) . . . . ?
C51 N3 C46 C45 -80.0(2) . . . . ?
C51 N3 C46 C47 102.0(2) . . . . ?
C51 N3 C58 C57 -1.1(2) . . . . ?
C51 N3 C58 C59 165.80(18) . . . . ?
C51 C52 C53 C54 1.9(3) . . . . ?
C51 C56 C57 C58 -2.1(2) . . . . ?
C51 C56 C57 C62 -171.7(2) . . . . ?
C52 C51 C56 C55 1.2(3) . . . . ?
C52 C51 C56 C57 -178.81(18) . . . . ?
C52 C53 C54 C55 0.2(4) . . . . ?
C53 C54 C55 C56 -1.6(4) . . . . ?
C54 C55 C56 C51 1.0(3) . . . . ?
C54 C55 C56 C57 -179.1(2) . . . . ?
C55 C56 C57 C58 177.9(2) . . . . ?
C55 C56 C57 C62 8.3(4) . . . . ?
C56 C51 C52 C53 -2.5(3) . . . . ?
C56 C57 C58 N3 2.0(2) . . . . ?
C56 C57 C58 C59 -165.38(18) . . . . ?
C56 C57 C62 C61 179.4(2) . . . . ?
C56 C57 C62 C63 12.1(4) . . . . ?
C57 C58 C59 C60 -17.9(3) . . . . ?
C57 C58 C59 C70 145.55(19) . . . . ?
C57 C62 C63 C64 71.5(3) . . . . ?
C58 N3 C46 C45 130.42(18) . . . . ?
C58 N3 C46 C47 -47.6(3) . . . . ?
C58 N3 C51 C52 -179.96(19) . . . . ?
C58 N3 C51 C56 -0.3(2) . . . . ?
C58 C57 C62 C61 10.7(3) . . . . ?
C58 C57 C62 C63 -156.6(2) . . . . ?
C58 C59 C60 C61 13.4(3) . . . . ?
C58 C59 C70 C69 -64.8(3) . . . . ?
C59 C60 C61 C62 3.0(4) . . . . ?
C60 C59 C70 C69 97.6(2) . . . . ?
C60 C61 C62 C57 -15.3(3) . . . . ?
C60 C61 C62 C63 152.3(2) . . . . ?
C61 C62 C63 C64 -95.3(3) . . . . ?
C62 C57 C58 N3 173.42(17) . . . . ?
C62 C57 C58 C59 6.1(3) . . . . ?
C62 C63 C64 C65 7.5(3) . . . . ?
C63 C64 C65 C66 -92.8(3) . . . . ?
C63 C64 C65 C72 72.7(3) . . . . ?
C64 C65 C66 C67 151.1(2) . . . . ?
C64 C65 C72 C71 -151.2(2) . . . . ?
C65 C66 C67 C68 0.0(3) . . . . ?
C66 C65 C72 C71 14.9(3) . . . . ?
C66 C67 C68 C69 -154.2(2) . . . . ?
C66 C67 C68 C71 14.8(3) . . . . ?
C67 C68 C69 C70 101.7(2) . . . . ?
C67 C68 C71 C72 -14.8(3) . . . . ?
C68 C69 C70 C59 -16.3(3) . . . . ?
C68 C71 C72 C65 0.0(4) . . . . ?
C69 C68 C71 C72 154.2(2) . . . . ?
C70 C59 C60 C61 -150.3(2) . . . . ?
C71 C68 C69 C70 -66.8(3) . . . . ?
C72 C65 C66 C67 -14.8(3) . . . . ?
C73 N4 C47 C46 -56.7(3) . . . . ?
C73 N4 C47 C48 127.24(19) . . . . ?
C73 N4 C84 C79 -1.7(2) . . . . ?
C73 N4 C84 C83 175.05(19) . . . . ?
C73 C74 C75 C76 0.4(3) . . . . ?
C73 C78 C79 C80 -175.9(2) . . . . ?
C73 C78 C79 C84 0.2(2) . . . . ?
C74 C73 C78 C77 1.1(3) . . . . ?
C74 C73 C78 C79 -178.96(17) . . . . ?
C74 C75 C76 C77 0.0(3) . . . . ?
C74 C75 C76 C89 179.28(19) . . . . ?
C75 C76 C77 C78 0.1(3) . . . . ?
C75 C76 C89 C90 62.2(3) . . . . ?
C75 C76 C89 C91 -57.4(3) . . . . ?
C75 C76 C89 C92 -177.6(2) . . . . ?
C76 C77 C78 C73 -0.7(3) . . . . ?
C76 C77 C78 C79 179.49(19) . . . . ?
C77 C76 C89 C90 -118.6(2) . . . . ?
C77 C76 C89 C91 121.8(3) . . . . ?
C77 C76 C89 C92 1.6(3) . . . . ?
C77 C78 C79 C80 4.0(4) . . . . ?
C77 C78 C79 C84 -179.9(2) . . . . ?
C78 C73 C74 C75 -1.0(3) . . . . ?
C78 C79 C80 C81 175.1(2) . . . . ?
C78 C79 C84 N4 0.9(2) . . . . ?
C78 C79 C84 C83 -176.18(17) . . . . ?
C79 C80 C81 C82 0.1(3) . . . . ?
C79 C80 C81 C85 -177.51(19) . . . . ?
C80 C79 C84 N4 177.66(17) . . . . ?
C80 C79 C84 C83 0.6(3) . . . . ?
C80 C81 C82 C83 0.5(3) . . . . ?
C80 C81 C85 C86 -54.4(3) . . . . ?
C80 C81 C85 C87 -173.7(2) . . . . ?
C80 C81 C85 C88 65.7(3) . . . . ?
C81 C82 C83 C84 -0.5(3) . . . . ?
C82 C81 C85 C86 128.1(2) . . . . ?
C82 C81 C85 C87 8.7(3) . . . . ?
C82 C81 C85 C88 -111.9(2) . . . . ?
C82 C83 C84 N4 -176.38(19) . . . . ?
C82 C83 C84 C79 0.0(3) . . . . ?
C84 N4 C47 C46 100.9(2) . . . . ?
C84 N4 C47 C48 -75.2(2) . . . . ?
C84 N4 C73 C74 179.30(18) . . . . ?
C84 N4 C73 C78 1.8(2) . . . . ?
C84 C79 C80 C81 -0.7(3) . . . . ?
C85 C81 C82 C83 178.06(19) . . . . ?
C89 C76 C77 C78 -179.14(18) . . . . ?

