# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1846451'
loop_
_audit_author_name
_audit_author_address
'Jonathan White'
;University of Melbourne
Australia
;
_audit_update_record             
;
2018-05-31 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H38 Bi Cl3 N10 O14'
_chemical_formula_weight         933.91
_chemical_oxdiff_usercomment     'Brett Paterson sample J90'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   15.2422(6)
_cell_length_b                   16.9179(6)
_cell_length_c                   27.1280(16)
_cell_angle_alpha                90
_cell_angle_beta                 99.245(4)
_cell_angle_gamma                90
_cell_volume                     6904.5(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    130.01(10)
_cell_measurement_reflns_used    11279
_cell_measurement_theta_min      3.6780
_cell_measurement_theta_max      35.6030

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_F_000             3696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.489
_exptl_crystal_size_min          0.203
_exptl_absorpt_coefficient_mu    5.413
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.100
_exptl_absorpt_correction_T_max  0.349
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.526
_oxdiff_exptl_absorpt_empirical_full_max 2.596
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      130.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_reflns_number            22491
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.313
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6054
_reflns_number_gt                5638
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0546P)²+107.9586P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6054
_refine_ls_number_parameters     445
_refine_ls_number_restraints     636
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1116
_refine_ls_wR_factor_gt          0.1098
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
C1 C 0.5772(4) 0.3835(4) 0.3961(3) 0.0308(14) Uani 1 1 d . U . . .
H1A H 0.617014 0.361290 0.424229 0.037 Uiso 1 1 calc R U . . .
H1B H 0.594955 0.437830 0.392036 0.037 Uiso 1 1 calc R U . . .
C2 C 0.5864(5) 0.3378(4) 0.3499(3) 0.0339(14) Uani 1 1 d . U . . .
H2A H 0.548209 0.361455 0.321719 0.041 Uiso 1 1 calc R U . . .
H2B H 0.647250 0.342324 0.343847 0.041 Uiso 1 1 calc R U . . .
C3 C 0.6356(5) 0.2089(4) 0.3853(3) 0.0363(15) Uani 1 1 d . U . . .
H3A H 0.655595 0.240374 0.414897 0.044 Uiso 1 1 calc R U . . .
H3B H 0.685591 0.202048 0.367686 0.044 Uiso 1 1 calc R U . . .
C4 C 0.6062(5) 0.1292(4) 0.4010(3) 0.0379(16) Uani 1 1 d . U . . .
H4A H 0.585711 0.097948 0.371443 0.045 Uiso 1 1 calc R U . . .
H4B H 0.656728 0.102183 0.420033 0.045 Uiso 1 1 calc R U . . .
C5 C 0.5680(5) 0.1593(4) 0.4837(3) 0.0362(15) Uani 1 1 d . U . . .
H5A H 0.612963 0.199584 0.482979 0.043 Uiso 1 1 calc R U . . .
H5B H 0.595816 0.114545 0.502446 0.043 Uiso 1 1 calc R U . . .
C6 C 0.4951(5) 0.1917(4) 0.5099(3) 0.0384(15) Uani 1 1 d . U . . .
H6A H 0.450345 0.151156 0.510793 0.046 Uiso 1 1 calc R U . . .
H6B H 0.519970 0.204854 0.544078 0.046 Uiso 1 1 calc R U . . .
C7 C 0.5119(5) 0.3327(4) 0.4954(3) 0.0329(14) Uani 1 1 d . U . . .
H7A H 0.572035 0.317485 0.492027 0.039 Uiso 1 1 calc R U . . .
H7B H 0.512300 0.349524 0.529583 0.039 Uiso 1 1 calc R U . . .
C8 C 0.4833(5) 0.4008(4) 0.4608(3) 0.0308(13) Uani 1 1 d . U . . .
H8A H 0.423540 0.416316 0.464651 0.037 Uiso 1 1 calc R U . . .
H8B H 0.522261 0.445383 0.470498 0.037 Uiso 1 1 calc R U . . .
C9 C 0.4297(4) 0.4403(4) 0.3761(3) 0.0319(14) Uani 1 1 d . U . . .
H9A H 0.448139 0.441934 0.343463 0.038 Uiso 1 1 calc R U . . .
H9B H 0.440112 0.492255 0.391017 0.038 Uiso 1 1 calc R U . . .
C10 C 0.3315(4) 0.4224(4) 0.3694(2) 0.0301(13) Uani 1 1 d . U . . .
C11 C 0.2697(5) 0.4886(5) 0.3525(3) 0.0423(18) Uani 1 1 d . U . . .
H11A H 0.209565 0.469518 0.347482 0.063 Uiso 1 1 calc R U . . .
H11B H 0.283141 0.509606 0.321726 0.063 Uiso 1 1 calc R U . . .
H11C H 0.276361 0.529398 0.377443 0.063 Uiso 1 1 calc R U . . .
C12 C 0.2104(5) 0.2489(5) 0.3794(3) 0.0395(15) Uani 1 1 d . U . . .
C13 C 0.4903(5) 0.0557(4) 0.4329(3) 0.0364(15) Uani 1 1 d . U . . .
H13A H 0.463110 0.051907 0.462820 0.044 Uiso 1 1 calc R U . . .
H13B H 0.535644 0.015094 0.434904 0.044 Uiso 1 1 calc R U . . .
C14 C 0.4207(5) 0.0397(4) 0.3883(2) 0.0354(16) Uani 1 1 d . U . . .
C15 C 0.3831(7) -0.0418(4) 0.3823(3) 0.053(2) Uani 1 1 d . U . . .
H15A H 0.319505 -0.039250 0.378716 0.079 Uiso 1 1 calc R U . . .
H15B H 0.405902 -0.072777 0.411146 0.079 Uiso 1 1 calc R U . . .
H15C H 0.399801 -0.065820 0.353069 0.079 Uiso 1 1 calc R U . . .
C16 C 0.3057(5) 0.1536(4) 0.2918(2) 0.0297(13) Uani 1 1 d . U . . .
C17 C 0.5496(5) 0.2181(5) 0.3016(3) 0.0406(17) Uani 1 1 d . U . . .
H17A H 0.602795 0.224215 0.287270 0.061 Uiso 1 1 calc R U . . .
H17B H 0.501440 0.245138 0.281262 0.061 Uiso 1 1 calc R U . . .
H17C H 0.535477 0.163008 0.303302 0.061 Uiso 1 1 calc R U . . .
C18 C 0.3669(6) 0.2774(5) 0.5020(3) 0.0440(18) Uani 1 1 d . U . . .
H18A H 0.330636 0.230809 0.496636 0.066 Uiso 1 1 calc R U . . .
H18B H 0.336973 0.320705 0.483640 0.066 Uiso 1 1 calc R U . . .
H18C H 0.377519 0.289960 0.536961 0.066 Uiso 1 1 calc R U . . .
N1 N 0.4848(3) 0.3823(3) 0.4074(2) 0.0255(10) Uani 1 1 d . U . . .
N2 N 0.5635(4) 0.2522(3) 0.3526(2) 0.0287(11) Uani 1 1 d . U . . .
N3 N 0.5332(4) 0.1340(3) 0.4321(2) 0.0301(11) Uani 1 1 d . U . . .
N4 N 0.4524(4) 0.2629(3) 0.4848(2) 0.0312(12) Uani 1 1 d . U . . .
N5 N 0.3105(3) 0.3512(3) 0.3782(2) 0.0299(11) Uani 1 1 d . U . . .
N6 N 0.2233(4) 0.3266(4) 0.3702(2) 0.0375(13) Uani 1 1 d . U . . .
H6 H 0.179999 0.358271 0.360068 0.045 Uiso 1 1 calc R U . . .
N7 N 0.1285(5) 0.2204(6) 0.3663(3) 0.068(2) Uani 1 1 d . U . . .
H7C H 0.117533 0.171723 0.372027 0.081 Uiso 1 1 calc R U . . .
H7D H 0.086671 0.250693 0.352017 0.081 Uiso 1 1 calc R U . . .
N8 N 0.3967(4) 0.0981(3) 0.3596(2) 0.0298(11) Uani 1 1 d . U . . .
N9 N 0.3309(4) 0.0885(3) 0.3197(2) 0.0352(13) Uani 1 1 d . U . . .
H9 H 0.306517 0.043242 0.312575 0.042 Uiso 1 1 calc R U . . .
N10 N 0.2430(4) 0.1424(4) 0.2519(2) 0.0421(15) Uani 1 1 d . U . . .
H10A H 0.224477 0.181571 0.232882 0.050 Uiso 1 1 calc R U . . .
H10B H 0.221171 0.095993 0.245362 0.050 Uiso 1 1 calc R U . . .
O1 O 0.2717(3) 0.2056(3) 0.40014(19) 0.0389(11) Uani 1 1 d . U . . .
O2 O 0.3391(3) 0.2201(3) 0.30258(17) 0.0302(9) Uani 1 1 d . U . . .
O3 O 0.5731(10) 0.9608(8) 0.3287(4) 0.165(6) Uani 1 1 d . U . . .
O4 O 0.5805(9) 0.9711(11) 0.2390(5) 0.189(6) Uani 1 1 d . U . . .
O5 O 0.4474(11) 0.9939(12) 0.2659(5) 0.195(7) Uani 1 1 d . U . . .
O6 O 0.5311(14) 0.8854(7) 0.2671(6) 0.178(8) Uani 0.713(17) 1 d . U P A 1
O6A O 0.535(4) 1.0303(18) 0.2747(16) 0.170(8) Uani 0.287(17) 1 d . U P A 2
O7 O 0.9306(8) 0.2346(5) 0.3519(6) 0.137(5) Uani 1 1 d . U . . .
O8 O 0.9350(8) 0.3598(7) 0.3722(6) 0.108(4) Uani 0.719(17) 1 d . U P B 1
O8A O 0.806(3) 0.241(3) 0.3167(15) 0.129(8) Uani 0.281(17) 1 d . U P B 2
O9 O 0.8335(7) 0.2879(11) 0.3932(4) 0.167(5) Uani 1 1 d . U . . .
O10 O 0.8337(14) 0.3320(8) 0.3185(5) 0.224(7) Uani 1 1 d . U . . .
O11 O 0.250000 -0.0426(6) 0.500000 0.136(6) Uani 1 2 d S TU P . .
O12 O 0.1932(10) 0.0689(10) 0.5226(5) 0.192(7) Uani 1 1 d . U . . .
O12A O 0.1711(10) 0.0603(9) 0.4522(8) 0.095(4) Uani 0.5 1 d . U P . .
O13 O 0.1995(5) 0.4530(4) 0.4639(2) 0.068(2) Uani 1 1 d . U . . .
O14 O 0.1933(5) 0.5478(4) 0.5238(2) 0.071(2) Uani 1 1 d . U . . .
Cl1 Cl 0.5276(2) 0.95639(14) 0.27759(9) 0.0746(8) Uani 1 1 d . U . . .
Cl2 Cl 0.87292(15) 0.29248(19) 0.35312(13) 0.0795(9) Uani 1 1 d . U . . .
Cl3 Cl 0.250000 0.03679(15) 0.500000 0.0651(10) Uani 1 2 d S TU P . .
Cl4 Cl 0.250000 0.49974(13) 0.500000 0.0298(5) Uani 1 2 d S TU P . .
Bi1 Bi 0.42353(2) 0.23904(2) 0.39130(2) 0.02167(10) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.488(8) . ?
C1 C2 1.499(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.494(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N2 1.491(9) . ?
C3 C4 1.504(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N3 1.501(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N3 1.480(9) . ?
C5 C6 1.513(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N4 1.482(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N4 1.488(9) . ?
C7 C8 1.505(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N1 1.487(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N1 1.470(8) . ?
C9 C10 1.510(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N5 1.278(9) . ?
C10 C11 1.489(9) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 O1 1.249(10) . ?
C12 N7 1.331(10) . ?
C12 N6 1.358(10) . ?
C13 N3 1.479(9) . ?
C13 C14 1.501(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N8 1.274(9) . ?
C14 C15 1.492(10) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O2 1.251(8) . ?
C16 N10 1.337(9) . ?
C16 N9 1.357(9) . ?
C17 N2 1.481(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 N4 1.473(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
N1 Bi1 2.608(5) . ?
N2 Bi1 2.535(5) . ?
N3 Bi1 2.566(6) . ?
N4 Bi1 2.536(6) . ?
N5 N6 1.376(8) . ?
N5 Bi1 2.550(5) . ?
N6 H6 0.8600 . ?
N7 H7C 0.8600 . ?
N7 H7D 0.8600 . ?
N8 N9 1.361(8) . ?
N8 Bi1 2.545(5) . ?
N9 H9 0.8600 . ?
N10 H10A 0.8600 . ?
N10 H10B 0.8600 . ?
O1 Bi1 2.431(5) . ?
O2 Bi1 2.561(5) . ?
O3 Cl1 1.448(10) . ?
O4 Cl1 1.441(12) . ?
O4 O6A 1.63(4) . ?
O5 Cl1 1.369(12) . ?
O5 O6A 1.45(6) . ?
O6 Cl1 1.237(11) . ?
O6A Cl1 1.26(3) . ?
O7 Cl2 1.320(10) . ?
O8 Cl2 1.517(13) . ?
O8A Cl2 1.57(4) . ?
O8A O10 1.60(4) . ?
O9 Cl2 1.325(11) . ?
O10 Cl2 1.228(10) . ?
O11 Cl3 1.343(11) . ?
O12 Cl3 1.262(9) . ?
O12A Cl3 1.668(18) . ?
O13 Cl4 1.391(6) . ?
O14 Cl4 1.417(6) . ?

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
N1 C1 C2 112.5(5) . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
N2 C2 C1 113.9(6) . . ?
N2 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
N2 C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
N2 C3 C4 112.6(6) . . ?
N2 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
N3 C4 C3 113.1(6) . . ?
N3 C4 H4A 109.0 . . ?
C3 C4 H4A 109.0 . . ?
N3 C4 H4B 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
N3 C5 C6 111.7(6) . . ?
N3 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
N3 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
N4 C6 C5 112.4(6) . . ?
N4 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
N4 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
N4 C7 C8 112.4(6) . . ?
N4 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N4 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
N1 C8 C7 113.5(5) . . ?
N1 C8 H8A 108.9 . . ?
C7 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
N1 C9 C10 113.4(6) . . ?
N1 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
N1 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
N5 C10 C11 126.9(7) . . ?
N5 C10 C9 116.2(6) . . ?
C11 C10 C9 116.9(6) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C12 N7 120.6(9) . . ?
O1 C12 N6 122.1(7) . . ?
N7 C12 N6 117.3(9) . . ?
N3 C13 C14 113.9(6) . . ?
N3 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
N3 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
N8 C14 C15 125.6(7) . . ?
N8 C14 C13 116.7(6) . . ?
C15 C14 C13 117.6(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 N10 121.9(6) . . ?
O2 C16 N9 122.1(6) . . ?
N10 C16 N9 116.0(6) . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C9 N1 C8 109.0(5) . . ?
C9 N1 C1 110.1(5) . . ?
C8 N1 C1 111.1(5) . . ?
C9 N1 Bi1 111.6(4) . . ?
C8 N1 Bi1 107.3(4) . . ?
C1 N1 Bi1 107.7(4) . . ?
C17 N2 C3 110.3(6) . . ?
C17 N2 C2 109.4(6) . . ?
C3 N2 C2 110.4(6) . . ?
C17 N2 Bi1 110.4(4) . . ?
C3 N2 Bi1 107.4(4) . . ?
C2 N2 Bi1 108.9(4) . . ?
C13 N3 C5 109.6(5) . . ?
C13 N3 C4 109.3(6) . . ?
C5 N3 C4 111.2(6) . . ?
C13 N3 Bi1 111.6(4) . . ?
C5 N3 Bi1 108.5(4) . . ?
C4 N3 Bi1 106.6(4) . . ?
C18 N4 C6 109.5(6) . . ?
C18 N4 C7 110.5(6) . . ?
C6 N4 C7 110.3(6) . . ?
C18 N4 Bi1 108.9(5) . . ?
C6 N4 Bi1 108.8(4) . . ?
C7 N4 Bi1 108.8(4) . . ?
C10 N5 N6 121.4(6) . . ?
C10 N5 Bi1 122.9(4) . . ?
N6 N5 Bi1 114.3(4) . . ?
C12 N6 N5 115.4(6) . . ?
C12 N6 H6 122.3 . . ?
N5 N6 H6 122.3 . . ?
C12 N7 H7C 120.0 . . ?
C12 N7 H7D 120.0 . . ?
H7C N7 H7D 120.0 . . ?
C14 N8 N9 119.6(6) . . ?
C14 N8 Bi1 120.4(4) . . ?
N9 N8 Bi1 116.0(4) . . ?
C16 N9 N8 116.9(6) . . ?
C16 N9 H9 121.5 . . ?
N8 N9 H9 121.5 . . ?
C16 N10 H10A 120.0 . . ?
C16 N10 H10B 120.0 . . ?
H10A N10 H10B 120.0 . . ?
C12 O1 Bi1 118.3(5) . . ?
C16 O2 Bi1 117.2(4) . . ?
Cl1 O4 O6A 48.0(18) . . ?
Cl1 O5 O6A 52.9(15) . . ?
Cl1 O6A O5 60(2) . . ?
Cl1 O6A O4 58.3(15) . . ?
O5 O6A O4 96.3(19) . . ?
Cl2 O8A O10 45.6(13) . . ?
Cl2 O10 O8A 66.0(17) . . ?
O6 Cl1 O5 117.8(13) . . ?
O6A Cl1 O5 67(3) . . ?
O6 Cl1 O4 87.2(13) . . ?
O6A Cl1 O4 74(3) . . ?
O5 Cl1 O4 109.5(8) . . ?
O6 Cl1 O3 103.8(8) . . ?
O6A Cl1 O3 89(2) . . ?
O5 Cl1 O3 118.1(8) . . ?
O4 Cl1 O3 116.6(10) . . ?
O10 Cl2 O7 129.1(11) . . ?
O10 Cl2 O9 115.4(12) . . ?
O7 Cl2 O9 111.6(11) . . ?
O10 Cl2 O8 93.0(11) . . ?
O7 Cl2 O8 100.6(7) . . ?
O9 Cl2 O8 95.9(8) . . ?
O10 Cl2 O8A 68.4(18) . . ?
O7 Cl2 O8A 86.8(18) . . ?
O9 Cl2 O8A 98.5(13) . . ?
O12 Cl3 O12 129.0(17) . 2_556 ?
O12 Cl3 O11 115.5(9) . . ?
O12 Cl3 O11 115.5(9) 2_556 . ?
O12 Cl3 O12A 89.1(9) . 2_556 ?
O12 Cl3 O12A 79.1(9) 2_556 2_556 ?
O11 Cl3 O12A 103.8(6) . 2_556 ?
O12 Cl3 O12A 79.1(9) . . ?
O12 Cl3 O12A 89.1(9) 2_556 . ?
O11 Cl3 O12A 103.8(6) . . ?
O12A Cl3 O12A 152.4(12) 2_556 . ?
O13 Cl4 O13 110.7(6) 2_556 . ?
O13 Cl4 O14 108.4(4) 2_556 . ?
O13 Cl4 O14 109.8(5) . . ?
O13 Cl4 O14 109.8(5) 2_556 2_556 ?
O13 Cl4 O14 108.4(4) . 2_556 ?
O14 Cl4 O14 109.9(7) . 2_556 ?
O1 Bi1 N2 159.90(18) . . ?
O1 Bi1 N4 87.33(18) . . ?
N2 Bi1 N4 112.2(2) . . ?
O1 Bi1 N8 73.21(18) . . ?
N2 Bi1 N8 92.46(18) . . ?
N4 Bi1 N8 118.66(17) . . ?
O1 Bi1 N5 63.53(19) . . ?
N2 Bi1 N5 118.16(18) . . ?
N4 Bi1 N5 91.45(19) . . ?
N8 Bi1 N5 125.58(18) . . ?
O1 Bi1 O2 73.80(16) . . ?
N2 Bi1 O2 87.18(18) . . ?
N4 Bi1 O2 160.09(18) . . ?
N8 Bi1 O2 62.38(16) . . ?
N5 Bi1 O2 74.68(16) . . ?
O1 Bi1 N3 111.14(19) . . ?
N2 Bi1 N3 72.91(18) . . ?
N4 Bi1 N3 71.52(18) . . ?
N8 Bi1 N3 63.56(18) . . ?
N5 Bi1 N3 162.68(18) . . ?
O2 Bi1 N3 120.85(16) . . ?
O1 Bi1 N1 121.38(17) . . ?
N2 Bi1 N1 71.64(17) . . ?
N4 Bi1 N1 71.63(17) . . ?
N8 Bi1 N1 163.86(17) . . ?
N5 Bi1 N1 63.10(17) . . ?
O2 Bi1 N1 112.68(16) . . ?
N3 Bi1 N1 112.38(17) . . ?

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 C1 C2 N2 -60.6(8) . . . . ?
N2 C3 C4 N3 -63.0(8) . . . . ?
N3 C5 C6 N4 -61.9(8) . . . . ?
N4 C7 C8 N1 -61.7(7) . . . . ?
N1 C9 C10 N5 -19.7(9) . . . . ?
N1 C9 C10 C11 161.4(6) . . . . ?
N3 C13 C14 N8 -11.0(10) . . . . ?
N3 C13 C14 C15 171.4(7) . . . . ?
C10 C9 N1 C8 -80.6(7) . . . . ?
C10 C9 N1 C1 157.3(6) . . . . ?
C10 C9 N1 Bi1 37.8(7) . . . . ?
C7 C8 N1 C9 161.6(6) . . . . ?
C7 C8 N1 C1 -76.9(7) . . . . ?
C7 C8 N1 Bi1 40.6(6) . . . . ?
C2 C1 N1 C9 -80.1(7) . . . . ?
C2 C1 N1 C8 159.0(6) . . . . ?
C2 C1 N1 Bi1 41.8(6) . . . . ?
C4 C3 N2 C17 -75.1(7) . . . . ?
C4 C3 N2 C2 163.9(6) . . . . ?
C4 C3 N2 Bi1 45.2(7) . . . . ?
C1 C2 N2 C17 163.9(6) . . . . ?
C1 C2 N2 C3 -74.6(7) . . . . ?
C1 C2 N2 Bi1 43.1(7) . . . . ?
C14 C13 N3 C5 154.9(6) . . . . ?
C14 C13 N3 C4 -83.0(7) . . . . ?
C14 C13 N3 Bi1 34.7(7) . . . . ?
C6 C5 N3 C13 -79.0(7) . . . . ?
C6 C5 N3 C4 160.1(6) . . . . ?
C6 C5 N3 Bi1 43.1(6) . . . . ?
C3 C4 N3 C13 163.1(6) . . . . ?
C3 C4 N3 C5 -75.8(7) . . . . ?
C3 C4 N3 Bi1 42.3(7) . . . . ?
C5 C6 N4 C18 163.2(6) . . . . ?
C5 C6 N4 C7 -75.0(7) . . . . ?
C5 C6 N4 Bi1 44.3(7) . . . . ?
C8 C7 N4 C18 -73.6(8) . . . . ?
C8 C7 N4 C6 165.1(6) . . . . ?
C8 C7 N4 Bi1 45.8(6) . . . . ?
C11 C10 N5 N6 3.2(11) . . . . ?
C9 C10 N5 N6 -175.5(6) . . . . ?
C11 C10 N5 Bi1 168.3(5) . . . . ?
C9 C10 N5 Bi1 -10.4(8) . . . . ?
O1 C12 N6 N5 9.4(10) . . . . ?
N7 C12 N6 N5 -171.8(6) . . . . ?
C10 N5 N6 C12 177.8(6) . . . . ?
Bi1 N5 N6 C12 11.5(7) . . . . ?
C15 C14 N8 N9 0.4(11) . . . . ?
C13 C14 N8 N9 -177.0(6) . . . . ?
C15 C14 N8 Bi1 157.1(6) . . . . ?
C13 C14 N8 Bi1 -20.2(9) . . . . ?
O2 C16 N9 N8 -1.9(10) . . . . ?
N10 C16 N9 N8 178.1(6) . . . . ?
C14 N8 N9 C16 177.4(6) . . . . ?
Bi1 N8 N9 C16 19.6(7) . . . . ?
N7 C12 O1 Bi1 154.1(6) . . . . ?
N6 C12 O1 Bi1 -27.1(9) . . . . ?
N10 C16 O2 Bi1 163.1(5) . . . . ?
N9 C16 O2 Bi1 -16.9(8) . . . . ?
Cl1 O5 O6A O4 47.7(12) . . . . ?
Cl1 O4 O6A O5 -49.0(19) . . . . ?
O4 O6A Cl1 O5 -120.2(15) . . . . ?
O5 O6A Cl1 O4 120.2(15) . . . . ?
O5 O6A Cl1 O3 -121.5(13) . . . . ?
O4 O6A Cl1 O3 118.3(12) . . . . ?
O6A O5 Cl1 O4 -62(2) . . . . ?
O6A O5 Cl1 O3 75(2) . . . . ?
O6A O4 Cl1 O5 58(2) . . . . ?
O6A O4 Cl1 O3 -80(3) . . . . ?
O8A O10 Cl2 O7 66(2) . . . . ?
O8A O10 Cl2 O9 -89.3(15) . . . . ?
O10 O8A Cl2 O7 -134.5(14) . . . . ?
O10 O8A Cl2 O9 114.1(14) . . . . ?

_refine_diff_density_max         2.240
_refine_diff_density_min         -1.928
_refine_diff_density_rms         0.158



####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1846452'
loop_
_audit_author_name
_audit_author_address
'Jonathan White'
;University of Melbourne
Australia
;
_audit_update_record             
;
2018-05-31 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H80 B2 N10 O2'
_chemical_formula_weight         1067.02
_chemical_oxdiff_usercomment     'Brett Paterson BP_J86'

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'
B B 0.0090 0.0039 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3950(7)
_cell_length_b                   20.6036(12)
_cell_length_c                   26.8080(14)
_cell_angle_alpha                95.435(4)
_cell_angle_beta                 101.326(4)
_cell_angle_gamma                102.064(5)
_cell_volume                     7022.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    130.00(10)
_cell_measurement_reflns_used    3232
_cell_measurement_theta_min      4.2430
_cell_measurement_theta_max      73.1810

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.009
_exptl_crystal_F_000             2288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.391
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    0.479
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.49795
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.355
_oxdiff_exptl_absorpt_empirical_full_max 1.612
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      130.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_reflns_number            41588
_diffrn_reflns_av_unetI/netI     0.1716
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.500
_diffrn_reflns_theta_max         67.499
_diffrn_reflns_theta_full        67.499
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             25002
_reflns_number_gt                12518
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0423P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25002
_refine_ls_number_parameters     1485
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1392
_refine_ls_R_factor_gt           0.0758
_refine_ls_wR_factor_ref         0.2275
_refine_ls_wR_factor_gt          0.1861
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_restrained_S_all      0.930
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
C1 C 0.9001(3) 0.6170(2) 0.78515(16) 0.0419(9) Uani 1 1 d . . . . .
H1A H 0.898239 0.643310 0.757006 0.050 Uiso 1 1 calc R U . . .
H1B H 0.970247 0.609855 0.794929 0.050 Uiso 1 1 calc R U . . .
C2 C 0.8744(3) 0.6555(2) 0.83099(16) 0.0422(9) Uani 1 1 d . . . . .
H2A H 0.914449 0.701631 0.836889 0.051 Uiso 1 1 calc R U . . .
H2B H 0.800607 0.655583 0.823627 0.051 Uiso 1 1 calc R U . . .
C3 C 0.8439(3) 0.64156(19) 0.91881(15) 0.0387(8) Uani 1 1 d . . . . .
H3A H 0.863235 0.689935 0.927862 0.046 Uiso 1 1 calc R U . . .
H3B H 0.867232 0.622326 0.949424 0.046 Uiso 1 1 calc R U . . .
C4 C 0.7258(3) 0.61936(19) 0.90273(16) 0.0403(8) Uani 1 1 d . . . . .
H4A H 0.696060 0.629994 0.931822 0.048 Uiso 1 1 calc R U . . .
H4B H 0.700879 0.644220 0.875819 0.048 Uiso 1 1 calc R U . . .
C5 C 0.5790(3) 0.5312(2) 0.85482(15) 0.0383(8) Uani 1 1 d . . . . .
H5A H 0.542556 0.561853 0.869181 0.046 Uiso 1 1 calc R U . . .
H5B H 0.544576 0.486009 0.858184 0.046 Uiso 1 1 calc R U . . .
C6 C 0.5724(3) 0.5373(2) 0.79853(15) 0.0386(8) Uani 1 1 d . . . . .
H6A H 0.500281 0.534550 0.781691 0.046 Uiso 1 1 calc R U . . .
H6B H 0.613852 0.580702 0.795325 0.046 Uiso 1 1 calc R U . . .
C7 C 0.6415(3) 0.5000(2) 0.72325(15) 0.0435(9) Uani 1 1 d . . . . .
H7A H 0.582257 0.510141 0.700800 0.052 Uiso 1 1 calc R U . . .
H7B H 0.656989 0.460806 0.706253 0.052 Uiso 1 1 calc R U . . .
C8 C 0.7350(3) 0.5584(2) 0.73057(15) 0.0419(9) Uani 1 1 d . . . . .
H8A H 0.754521 0.562452 0.697822 0.050 Uiso 1 1 calc R U . . .
H8B H 0.714886 0.599297 0.741179 0.050 Uiso 1 1 calc R U . . .
C9 C 0.8753(3) 0.5015(2) 0.74892(15) 0.0416(9) Uani 1 1 d . . . . .
H9A H 0.924025 0.521782 0.729273 0.050 Uiso 1 1 calc R U . . .
H9B H 0.821902 0.466567 0.725762 0.050 Uiso 1 1 calc R U . . .
C10 C 0.9330(3) 0.47009(19) 0.79044(14) 0.0339(8) Uani 1 1 d . . . . .
C11 C 0.9880(3) 0.4183(2) 0.77266(17) 0.0457(9) Uani 1 1 d . . . . .
H11A H 1.061683 0.432780 0.787390 0.069 Uiso 1 1 calc R U . . .
H11B H 0.976447 0.412836 0.735860 0.069 Uiso 1 1 calc R U . . .
H11C H 0.960686 0.376299 0.783415 0.069 Uiso 1 1 calc R U . . .
C12 C 0.9747(3) 0.46862(19) 0.92301(15) 0.0353(8) Uani 1 1 d . . . . .
C13 C 0.6999(3) 0.50624(18) 0.92562(14) 0.0354(8) Uani 1 1 d . . . . .
H13A H 0.641223 0.505255 0.941968 0.042 Uiso 1 1 calc R U . . .
H13B H 0.763138 0.528126 0.951059 0.042 Uiso 1 1 calc R U . . .
C14 C 0.7051(3) 0.43608(19) 0.90994(15) 0.0363(8) Uani 1 1 d . . . . .
C15 C 0.7189(4) 0.3947(2) 0.95293(16) 0.0467(10) Uani 1 1 d . . . . .
H15A H 0.657564 0.358995 0.948468 0.070 Uiso 1 1 calc R U . . .
H15B H 0.728946 0.422476 0.985188 0.070 Uiso 1 1 calc R U . . .
H15C H 0.778831 0.376167 0.952608 0.070 Uiso 1 1 calc R U . . .
C16 C 0.7201(3) 0.32569(18) 0.80494(15) 0.0341(8) Uani 1 1 d . . . . .
C17 C 1.0163(3) 0.6437(2) 0.90099(17) 0.0470(10) Uani 1 1 d . . . . .
H17A H 1.053116 0.625776 0.877725 0.070 Uiso 1 1 calc R U . . .
H17B H 1.031908 0.627139 0.933237 0.070 Uiso 1 1 calc R U . . .
H17C H 1.037781 0.691723 0.906329 0.070 Uiso 1 1 calc R U . . .
C18 C 0.5294(3) 0.4191(2) 0.76034(16) 0.0434(9) Uani 1 1 d . . . . .
H18A H 0.506166 0.408395 0.790873 0.065 Uiso 1 1 calc R U . . .
H18B H 0.558501 0.383903 0.747460 0.065 Uiso 1 1 calc R U . . .
H18C H 0.471171 0.423781 0.734772 0.065 Uiso 1 1 calc R U . . .
C19 C 0.8225(3) -0.07355(19) 0.61129(16) 0.0395(8) Uani 1 1 d . . . . .
H19A H 0.860840 -0.090141 0.640001 0.047 Uiso 1 1 calc R U . . .
H19B H 0.847091 -0.086668 0.581016 0.047 Uiso 1 1 calc R U . . .
C20 C 0.7069(3) -0.10671(19) 0.60288(15) 0.0382(8) Uani 1 1 d . . . . .
H20A H 0.670353 -0.096469 0.570669 0.046 Uiso 1 1 calc R U . . .
H20B H 0.698775 -0.154922 0.599617 0.046 Uiso 1 1 calc R U . . .
C21 C 0.7014(3) -0.1041(2) 0.69647(16) 0.0434(9) Uani 1 1 d . . . . .
H21A H 0.671094 -0.150780 0.697927 0.052 Uiso 1 1 calc R U . . .
H21B H 0.776430 -0.098389 0.700644 0.052 Uiso 1 1 calc R U . . .
C22 C 0.6789(3) -0.0603(2) 0.73897(15) 0.0409(9) Uani 1 1 d . . . . .
H22A H 0.604840 -0.060990 0.731961 0.049 Uiso 1 1 calc R U . . .
H22B H 0.696468 -0.077650 0.771156 0.049 Uiso 1 1 calc R U . . .
C23 C 0.8410(3) 0.0197(2) 0.78095(15) 0.0393(8) Uani 1 1 d . . . . .
H23A H 0.871554 -0.018281 0.775156 0.047 Uiso 1 1 calc R U . . .
H23B H 0.828279 0.021762 0.815394 0.047 Uiso 1 1 calc R U . . .
C24 C 0.9189(3) 0.0839(2) 0.77724(15) 0.0421(9) Uani 1 1 d . . . . .
H24A H 0.893424 0.122170 0.788807 0.051 Uiso 1 1 calc R U . . .
H24B H 0.985296 0.085783 0.800333 0.051 Uiso 1 1 calc R U . . .
C25 C 0.9786(3) 0.03320(19) 0.70283(15) 0.0370(8) Uani 1 1 d . . . . .
H25A H 1.053235 0.041512 0.717036 0.044 Uiso 1 1 calc R U . . .
H25B H 0.945064 -0.008487 0.712834 0.044 Uiso 1 1 calc R U . . .
C26 C 0.9589(3) 0.02658(19) 0.64505(15) 0.0363(8) Uani 1 1 d . . . . .
H26A H 0.982600 0.070080 0.634828 0.044 Uiso 1 1 calc R U . . .
H26B H 0.998527 -0.003411 0.632706 0.044 Uiso 1 1 calc R U . . .
C27 C 0.8166(3) 0.02974(18) 0.57526(14) 0.0345(7) Uani 1 1 d . . . . .
H27A H 0.750930 0.001810 0.554976 0.041 Uiso 1 1 calc R U . . .
H27B H 0.869129 0.029092 0.555079 0.041 Uiso 1 1 calc R U . . .
C28 C 0.8041(3) 0.09978(19) 0.58440(14) 0.0330(7) Uani 1 1 d . . . . .
C29 C 0.7755(3) 0.1313(2) 0.53650(15) 0.0447(9) Uani 1 1 d . . . . .
H29A H 0.714964 0.148903 0.537725 0.067 Uiso 1 1 calc R U . . .
H29B H 0.760275 0.097967 0.506767 0.067 Uiso 1 1 calc R U . . .
H29C H 0.833007 0.166886 0.534595 0.067 Uiso 1 1 calc R U . . .
C30 C 0.7945(3) 0.22471(18) 0.68080(15) 0.0339(8) Uani 1 1 d . . . . .
C31 C 0.6789(3) 0.0573(2) 0.75674(16) 0.0408(9) Uani 1 1 d . . . . .
H31A H 0.726849 0.099175 0.773611 0.049 Uiso 1 1 calc R U . . .
H31B H 0.638838 0.040006 0.781029 0.049 Uiso 1 1 calc R U . . .
C32 C 0.6042(3) 0.07147(19) 0.71064(14) 0.0343(8) Uani 1 1 d . . . . .
C33 C 0.5399(3) 0.1187(2) 0.72269(17) 0.0475(10) Uani 1 1 d . . . . .
H33A H 0.559780 0.158938 0.708099 0.071 Uiso 1 1 calc R U . . .
H33B H 0.550967 0.129447 0.759284 0.071 Uiso 1 1 calc R U . . .
H33C H 0.467266 0.098285 0.708484 0.071 Uiso 1 1 calc R U . . .
C34 C 0.5338(3) 0.04020(19) 0.57574(15) 0.0376(8) Uani 1 1 d . . . . .
C35 C 0.5400(3) -0.1159(2) 0.63030(18) 0.0462(10) Uani 1 1 d . . . . .
H35A H 0.527948 -0.163808 0.627996 0.069 Uiso 1 1 calc R U . . .
H35B H 0.511266 -0.104134 0.597623 0.069 Uiso 1 1 calc R U . . .
H35C H 0.506955 -0.099227 0.655844 0.069 Uiso 1 1 calc R U . . .
C36 C 1.0097(3) 0.1573(2) 0.72605(17) 0.0423(9) Uani 1 1 d . . . . .
H36A H 0.979334 0.192243 0.738218 0.064 Uiso 1 1 calc R U . . .
H36B H 1.020209 0.162737 0.692142 0.064 Uiso 1 1 calc R U . . .
H36C H 1.075823 0.159626 0.748767 0.064 Uiso 1 1 calc R U . . .
C37 C 0.1332(3) 0.15793(19) 0.53592(14) 0.0334(7) Uani 1 1 d . . . . .
C38 C 0.0595(3) 0.0985(2) 0.51592(15) 0.0386(8) Uani 1 1 d . . . . .
H38 H 0.062352 0.061395 0.532946 0.046 Uiso 1 1 calc R U . . .
C39 C -0.0193(3) 0.0914(2) 0.47130(16) 0.0406(9) Uani 1 1 d . . . . .
H39 H -0.067826 0.050718 0.459932 0.049 Uiso 1 1 calc R U . . .
C40 C -0.0245(3) 0.1448(2) 0.44435(15) 0.0413(9) Uani 1 1 d . . . . .
H40 H -0.074960 0.140031 0.414122 0.050 Uiso 1 1 calc R U . . .
C41 C 0.0474(3) 0.2064(2) 0.46322(17) 0.0455(9) Uani 1 1 d . . . . .
H41 H 0.043480 0.243510 0.446343 0.055 Uiso 1 1 calc R U . . .
C42 C 0.1242(3) 0.2113(2) 0.50721(15) 0.0387(8) Uani 1 1 d . . . . .
H42 H 0.172547 0.252113 0.518518 0.046 Uiso 1 1 calc R U . . .
C43 C 0.1925(3) 0.22549(18) 0.63027(14) 0.0323(7) Uani 1 1 d . . . . .
C44 C 0.0970(3) 0.24440(19) 0.62140(15) 0.0374(8) Uani 1 1 d . . . . .
H44 H 0.049145 0.227151 0.590460 0.045 Uiso 1 1 calc R U . . .
C45 C 0.0703(3) 0.2875(2) 0.65648(17) 0.0451(9) Uani 1 1 d . . . . .
H45 H 0.006027 0.298956 0.648417 0.054 Uiso 1 1 calc R U . . .
C46 C 0.1370(3) 0.31373(19) 0.70294(17) 0.0416(9) Uani 1 1 d . . . . .
H46 H 0.118823 0.342732 0.726492 0.050 Uiso 1 1 calc R U . . .
C47 C 0.2334(4) 0.2957(2) 0.71409(19) 0.0534(11) Uani 1 1 d . . . . .
H47 H 0.279964 0.312420 0.745471 0.064 Uiso 1 1 calc R U . . .
C48 C 0.2588(3) 0.2530(2) 0.67818(17) 0.0473(10) Uani 1 1 d . . . . .
H48 H 0.323288 0.241867 0.686266 0.057 Uiso 1 1 calc R U . . .
C49 C 0.3403(3) 0.19730(19) 0.57861(15) 0.0359(8) Uani 1 1 d . . . . .
C50 C 0.3596(3) 0.20583(19) 0.52974(15) 0.0385(8) Uani 1 1 d . . . . .
H50 H 0.303276 0.196948 0.501611 0.046 Uiso 1 1 calc R U . . .
C51 C 0.4617(3) 0.2274(2) 0.52197(17) 0.0441(9) Uani 1 1 d . . . . .
H51 H 0.471641 0.231912 0.488982 0.053 Uiso 1 1 calc R U . . .
C52 C 0.5474(3) 0.2420(2) 0.56321(18) 0.0454(10) Uani 1 1 d . . . . .
H52 H 0.614509 0.258718 0.558545 0.054 Uiso 1 1 calc R U . . .
C53 C 0.5309(3) 0.2312(2) 0.61149(17) 0.0486(10) Uani 1 1 d . . . . .
H53 H 0.587542 0.239001 0.639410 0.058 Uiso 1 1 calc R U . . .
C54 C 0.4296(3) 0.2087(2) 0.61824(17) 0.0441(9) Uani 1 1 d . . . . .
H54 H 0.420924 0.200822 0.650893 0.053 Uiso 1 1 calc R U . . .
C55 C 0.2300(3) 0.10085(19) 0.61424(15) 0.0364(8) Uani 1 1 d . . . . .
C56 C 0.2561(3) 0.0483(2) 0.58578(17) 0.0421(9) Uani 1 1 d . . . . .
H56 H 0.260598 0.051976 0.551932 0.051 Uiso 1 1 calc R U . . .
C57 C 0.2757(3) -0.0091(2) 0.60584(19) 0.0516(11) Uani 1 1 d . . . . .
H57 H 0.291608 -0.042791 0.585380 0.062 Uiso 1 1 calc R U . . .
C58 C 0.2713(4) -0.0155(2) 0.6568(2) 0.0561(12) Uani 1 1 d . . . . .
H58 H 0.284391 -0.053522 0.670566 0.067 Uiso 1 1 calc R U . . .
C59 C 0.2470(3) 0.0353(2) 0.68695(18) 0.0486(10) Uani 1 1 d . . . . .
H59 H 0.244759 0.032096 0.721105 0.058 Uiso 1 1 calc R U . . .
C60 C 0.2260(3) 0.0917(2) 0.66472(17) 0.0408(9) Uani 1 1 d . . . . .
H60 H 0.208298 0.124806 0.684976 0.049 Uiso 1 1 calc R U . . .
C61 C 0.3616(3) 0.5704(2) 0.63377(17) 0.0450(9) Uani 1 1 d . . . . .
C62 C 0.2968(6) 0.5507(3) 0.5855(2) 0.097(3) Uani 1 1 d . . . . .
H62 H 0.301036 0.579783 0.561106 0.116 Uiso 1 1 calc R U . . .
C63 C 0.2249(7) 0.4884(3) 0.5718(3) 0.122(4) Uani 1 1 d . . . . .
H63 H 0.182468 0.477242 0.538864 0.146 Uiso 1 1 calc R U . . .
C64 C 0.2162(5) 0.4432(3) 0.6067(3) 0.088(2) Uani 1 1 d . . . . .
H64 H 0.169386 0.401585 0.597497 0.106 Uiso 1 1 calc R U . . .
C65 C 0.2781(4) 0.4616(2) 0.6547(2) 0.0584(13) Uani 1 1 d . . . . .
H65 H 0.272380 0.432773 0.679163 0.070 Uiso 1 1 calc R U . . .
C66 C 0.3501(3) 0.5233(2) 0.66755(16) 0.0419(9) Uani 1 1 d . . . . .
H66 H 0.392830 0.533660 0.700429 0.050 Uiso 1 1 calc R U . . .
C67 C 0.3861(3) 0.7011(2) 0.62572(16) 0.0397(8) Uani 1 1 d . . . . .
C68 C 0.3398(3) 0.7407(2) 0.65522(16) 0.0418(9) Uani 1 1 d . . . . .
H68 H 0.346035 0.736473 0.689862 0.050 Uiso 1 1 calc R U . . .
C69 C 0.2840(3) 0.7867(2) 0.63481(18) 0.0466(10) Uani 1 1 d . . . . .
H69 H 0.253142 0.811325 0.655672 0.056 Uiso 1 1 calc R U . . .
C70 C 0.2753(3) 0.7952(2) 0.58358(18) 0.0466(10) Uani 1 1 d . . . . .
H70 H 0.239904 0.826048 0.569867 0.056 Uiso 1 1 calc R U . . .
C71 C 0.3205(3) 0.7569(2) 0.55311(17) 0.0456(9) Uani 1 1 d . . . . .
H71 H 0.314718 0.761754 0.518594 0.055 Uiso 1 1 calc R U . . .
C72 C 0.3739(3) 0.7115(2) 0.57374(15) 0.0397(8) Uani 1 1 d . . . . .
H72 H 0.403328 0.686606 0.552323 0.048 Uiso 1 1 calc R U . . .
C73 C 0.4885(3) 0.66563(18) 0.71031(16) 0.0352(8) Uani 1 1 d . . . . .
C74 C 0.4225(3) 0.6563(2) 0.74556(16) 0.0410(9) Uani 1 1 d . . . . .
H74 H 0.353247 0.632997 0.733064 0.049 Uiso 1 1 calc R U . . .
C75 C 0.4553(3) 0.6798(2) 0.79753(16) 0.0438(9) Uani 1 1 d . . . . .
H75 H 0.408428 0.672269 0.818949 0.053 Uiso 1 1 calc R U . . .
C76 C 0.5584(3) 0.7148(2) 0.81775(17) 0.0464(9) Uani 1 1 d . . . . .
H76 H 0.581182 0.730401 0.852711 0.056 Uiso 1 1 calc R U . . .
C77 C 0.6262(3) 0.7259(2) 0.78533(16) 0.0431(9) Uani 1 1 d . . . . .
H77 H 0.695141 0.749511 0.798398 0.052 Uiso 1 1 calc R U . . .
C78 C 0.5924(3) 0.70206(19) 0.73332(15) 0.0380(8) Uani 1 1 d . . . . .
H78 H 0.640058 0.710331 0.712402 0.046 Uiso 1 1 calc R U . . .
C79 C 0.5451(3) 0.64044(19) 0.62099(14) 0.0344(8) Uani 1 1 d . . . . .
C80 C 0.6094(3) 0.6984(2) 0.60929(16) 0.0410(9) Uani 1 1 d . . . . .
H80 H 0.592193 0.739437 0.615302 0.049 Uiso 1 1 calc R U . . .
C81 C 0.6964(3) 0.6964(2) 0.58937(17) 0.0469(10) Uani 1 1 d . . . . .
H81 H 0.736360 0.735960 0.582682 0.056 Uiso 1 1 calc R U . . .
C82 C 0.7252(4) 0.6369(2) 0.57922(19) 0.0529(11) Uani 1 1 d . . . . .
H82 H 0.783128 0.635666 0.565243 0.063 Uiso 1 1 calc R U . . .
C83 C 0.6653(4) 0.5792(2) 0.59043(18) 0.0517(11) Uani 1 1 d . . . . .
H83 H 0.683982 0.538525 0.584816 0.062 Uiso 1 1 calc R U . . .
C84 C 0.5765(3) 0.5816(2) 0.61023(16) 0.0424(9) Uani 1 1 d . . . . .
H84 H 0.536589 0.541796 0.616450 0.051 Uiso 1 1 calc R U . . .
C85 C 1.1057(4) 0.9466(2) 0.8695(2) 0.0587(12) Uani 1 1 d . . . . .
C86 C 1.2114(5) 0.9662(3) 0.8702(4) 0.120(4) Uani 1 1 d . . . . .
H86 H 1.245059 0.933128 0.861369 0.143 Uiso 1 1 calc R U . . .
C87 C 1.2694(6) 1.0302(4) 0.8830(5) 0.155(5) Uani 1 1 d . . . . .
H87 H 1.338719 1.040862 0.879961 0.186 Uiso 1 1 calc R U . . .
C88 C 1.2217(5) 1.0804(3) 0.9009(3) 0.103(3) Uani 1 1 d . . . . .
H88 H 1.260798 1.124026 0.912544 0.123 Uiso 1 1 calc R U . . .
C89 C 1.1184(4) 1.0639(3) 0.9010(2) 0.0679(14) Uani 1 1 d . . . . .
H89 H 1.085170 1.096591 0.911272 0.082 Uiso 1 1 calc R U . . .
C90 C 1.0614(4) 0.9968(2) 0.88530(18) 0.0527(11) Uani 1 1 d . . . . .
H90 H 0.990655 0.986186 0.885722 0.063 Uiso 1 1 calc R U . . .
C91 C 1.0014(3) 0.8534(2) 0.78762(18) 0.0452(10) Uani 1 1 d . . . . .
C92 C 1.0582(4) 0.8853(3) 0.7545(2) 0.0599(14) Uani 1 1 d . . . . .
H92 H 1.115585 0.920653 0.768702 0.072 Uiso 1 1 calc R U . . .
C93 C 1.0331(4) 0.8668(3) 0.7016(2) 0.0667(16) Uani 1 1 d . . . . .
H93 H 1.073623 0.889482 0.681335 0.080 Uiso 1 1 calc R U . . .
C94 C 0.9491(4) 0.8153(3) 0.6791(2) 0.0628(14) Uani 1 1 d . . . . .
H94 H 0.932782 0.802275 0.643760 0.075 Uiso 1 1 calc R U . . .
C95 C 0.8884(4) 0.7826(3) 0.70970(18) 0.0547(11) Uani 1 1 d . . . . .
H95 H 0.829822 0.748306 0.694892 0.066 Uiso 1 1 calc R U . . .
C96 C 0.9158(3) 0.8016(2) 0.76283(17) 0.0461(10) Uani 1 1 d . . . . .
H96 H 0.874959 0.778618 0.782784 0.055 Uiso 1 1 calc R U . . .
C97 C 1.1210(3) 0.8182(2) 0.8671(2) 0.0578(13) Uani 1 1 d . . . . .
C98 C 1.1384(3) 0.7698(2) 0.8338(2) 0.0549(12) Uani 1 1 d . . . . .
H98 H 1.102805 0.763837 0.799658 0.066 Uiso 1 1 calc R U . . .
C99 C 1.2073(4) 0.7281(3) 0.8481(3) 0.0730(18) Uani 1 1 d . . . . .
H99 H 1.216290 0.695293 0.824203 0.088 Uiso 1 1 calc R U . . .
C100 C 1.2610(4) 0.7377(3) 0.8990(3) 0.094(2) Uani 1 1 d . . . . .
H100 H 1.307770 0.711471 0.909490 0.112 Uiso 1 1 calc R U . . .
C101 C 1.2456(5) 0.7858(3) 0.9340(3) 0.102(3) Uani 1 1 d . . . . .
H101 H 1.279447 0.791238 0.968441 0.123 Uiso 1 1 calc R U . . .
C102 C 1.1792(4) 0.8257(3) 0.9171(3) 0.082(2) Uani 1 1 d . . . . .
H102 H 1.172881 0.859876 0.940650 0.098 Uiso 1 1 calc R U . . .
C103 C 0.9401(3) 0.85449(19) 0.87807(16) 0.0415(9) Uani 1 1 d . . . . .
C104 C 0.9410(4) 0.8303(2) 0.92513(18) 0.0539(11) Uani 1 1 d . . . . .
H104 H 0.998927 0.815375 0.940456 0.065 Uiso 1 1 calc R U . . .
C105 C 0.8584(5) 0.8277(3) 0.9499(2) 0.0703(16) Uani 1 1 d . . . . .
H105 H 0.863427 0.812861 0.981813 0.084 Uiso 1 1 calc R U . . .
C106 C 0.7680(4) 0.8472(2) 0.9274(2) 0.0611(14) Uani 1 1 d . . . . .
H106 H 0.712326 0.844982 0.943639 0.073 Uiso 1 1 calc R U . . .
C107 C 0.7638(4) 0.8699(2) 0.88038(18) 0.0503(10) Uani 1 1 d . . . . .
H107 H 0.704189 0.882842 0.864560 0.060 Uiso 1 1 calc R U . . .
C108 C 0.8472(3) 0.8738(2) 0.85641(17) 0.0450(9) Uani 1 1 d . . . . .
H108 H 0.842046 0.889591 0.824863 0.054 Uiso 1 1 calc R U . . .
C109 C 1.2757(3) 0.41284(19) 0.88150(15) 0.0347(8) Uani 1 1 d . . . . .
C110 C 1.2921(3) 0.4284(2) 0.83355(16) 0.0389(8) Uani 1 1 d . . . . .
H110 H 1.312278 0.397396 0.812450 0.047 Uiso 1 1 calc R U . . .
C111 C 1.2791(3) 0.4887(2) 0.81606(17) 0.0468(10) Uani 1 1 d . . . . .
H111 H 1.288907 0.496563 0.783564 0.056 Uiso 1 1 calc R U . . .
C112 C 1.2520(3) 0.5364(2) 0.84691(18) 0.0471(10) Uani 1 1 d . . . . .
H112 H 1.244125 0.576672 0.835453 0.056 Uiso 1 1 calc R U . . .
C113 C 1.2366(3) 0.5243(2) 0.89480(17) 0.0428(9) Uani 1 1 d . . . . .
H113 H 1.218494 0.556477 0.915844 0.051 Uiso 1 1 calc R U . . .
C114 C 1.2482(3) 0.4632(2) 0.91179(15) 0.0398(8) Uani 1 1 d . . . . .
H114 H 1.237300 0.455767 0.944188 0.048 Uiso 1 1 calc R U . . .
C115 C 1.3109(3) 0.2878(2) 0.86182(14) 0.0348(8) Uani 1 1 d . . . . .
C116 C 1.2516(3) 0.2234(2) 0.84091(16) 0.0402(8) Uani 1 1 d . . . . .
H116 H 1.186367 0.209310 0.848518 0.048 Uiso 1 1 calc R U . . .
C117 C 1.2856(3) 0.1794(2) 0.80930(17) 0.0499(10) Uani 1 1 d . . . . .
H117 H 1.244847 0.136245 0.797341 0.060 Uiso 1 1 calc R U . . .
C118 C 1.3804(3) 0.2001(3) 0.79567(17) 0.0532(11) Uani 1 1 d . . . . .
H118 H 1.402106 0.171631 0.773166 0.064 Uiso 1 1 calc R U . . .
C119 C 1.4423(3) 0.2625(3) 0.81532(16) 0.0499(11) Uani 1 1 d . . . . .
H119 H 1.506425 0.276237 0.806457 0.060 Uiso 1 1 calc R U . . .
C120 C 1.4094(3) 0.3055(2) 0.84862(15) 0.0413(9) Uani 1 1 d . . . . .
H120 H 1.453506 0.347071 0.862598 0.050 Uiso 1 1 calc R U . . .
C121 C 1.3561(3) 0.34531(18) 0.95660(13) 0.0316(7) Uani 1 1 d . . . . .
C122 C 1.3579(3) 0.28840(19) 0.98224(15) 0.0357(8) Uani 1 1 d . . . . .
H122 H 1.308779 0.248628 0.968182 0.043 Uiso 1 1 calc R U . . .
C123 C 1.4308(3) 0.28954(19) 1.02803(14) 0.0354(8) Uani 1 1 d . . . . .
H123 H 1.429027 0.251357 1.044076 0.043 Uiso 1 1 calc R U . . .
C124 C 1.5053(3) 0.3483(2) 1.04903(15) 0.0400(8) Uani 1 1 d . . . . .
H124 H 1.553788 0.349686 1.079371 0.048 Uiso 1 1 calc R U . . .
C125 C 1.5074(3) 0.4047(2) 1.02481(16) 0.0415(9) Uani 1 1 d . . . . .
H125 H 1.557676 0.444051 1.038597 0.050 Uiso 1 1 calc R U . . .
C126 C 1.4339(3) 0.40237(19) 0.97973(15) 0.0349(8) Uani 1 1 d . . . . .
H126 H 1.436676 0.440959 0.964138 0.042 Uiso 1 1 calc R U . . .
C127 C 1.1520(3) 0.30921(17) 0.90393(15) 0.0324(7) Uani 1 1 d . . . . .
C128 C 1.1170(3) 0.29168(18) 0.94730(15) 0.0360(8) Uani 1 1 d . . . . .
H128 H 1.165202 0.297857 0.978463 0.043 Uiso 1 1 calc R U . . .
C129 C 1.0105(3) 0.2648(2) 0.94540(17) 0.0450(9) Uani 1 1 d . . . . .
H129 H 0.989731 0.253803 0.975269 0.054 Uiso 1 1 calc R U . . .
C130 C 0.9363(3) 0.2545(2) 0.89999(18) 0.0473(10) Uani 1 1 d . . . . .
H130 H 0.866183 0.236192 0.898852 0.057 Uiso 1 1 calc R U . . .
C131 C 0.9687(3) 0.2720(2) 0.85608(17) 0.0441(9) Uani 1 1 d . . . . .
H131 H 0.919839 0.265672 0.825117 0.053 Uiso 1 1 calc R U . . .
C132 C 1.0748(3) 0.29934(19) 0.85802(15) 0.0374(8) Uani 1 1 d . . . . .
H132 H 1.094755 0.311265 0.828196 0.045 Uiso 1 1 calc R U . . .
B79 B 0.2218(3) 0.1706(2) 0.58988(17) 0.0341(8) Uani 1 1 d . . . . .
B104 B 1.2750(3) 0.34019(19) 0.90138(16) 0.0302(8) Uani 1 1 d . . . . .
B129 B 0.4455(3) 0.6440(2) 0.64853(17) 0.0362(9) Uani 1 1 d . . . . .
B154 B 1.0406(3) 0.8681(2) 0.8501(2) 0.0460(11) Uani 1 1 d . . . . .
N1 N 0.8256(2) 0.55252(17) 0.76827(13) 0.0387(7) Uani 1 1 d . . . . .
N2 N 0.9011(2) 0.62243(17) 0.87869(13) 0.0365(7) Uani 1 1 d D . . . .
N3 N 0.6886(2) 0.54654(16) 0.88382(12) 0.0352(6) Uani 1 1 d . . . . .
N4 N 0.6110(2) 0.48347(17) 0.77268(12) 0.0369(7) Uani 1 1 d D . . . .
N5 N 0.9295(2) 0.48790(16) 0.83669(12) 0.0356(7) Uani 1 1 d . . . . .
N6 N 0.9750(2) 0.45206(17) 0.87282(13) 0.0374(7) Uani 1 1 d . . . . .
N7 N 1.0127(3) 0.4287(2) 0.95504(15) 0.0471(8) Uani 1 1 d . . . . .
N8 N 0.7022(2) 0.41651(15) 0.86266(12) 0.0342(6) Uani 1 1 d . . . . .
N9 N 0.7096(3) 0.34997(16) 0.85223(13) 0.0368(7) Uani 1 1 d . . . . .
N10 N 0.7115(2) 0.25892(16) 0.79863(13) 0.0386(7) Uani 1 1 d . . . . .
H10A H 0.714377 0.238610 0.769584 0.046 Uiso 1 1 calc R U . . .
H10B H 0.703184 0.236633 0.823649 0.046 Uiso 1 1 calc R U . . .
N11 N 0.8466(2) 0.00029(15) 0.62166(12) 0.0324(6) Uani 1 1 d . . . . .
N12 N 0.9368(2) 0.08970(17) 0.72452(13) 0.0370(7) Uani 1 1 d D . . . .
N13 N 0.7402(2) 0.00916(16) 0.74356(13) 0.0380(7) Uani 1 1 d . . . . .
N14 N 0.6555(2) -0.08556(16) 0.64505(13) 0.0371(7) Uani 1 1 d D . . . .
N15 N 0.8144(2) 0.12867(15) 0.63033(12) 0.0315(6) Uani 1 1 d . . . . .
N16 N 0.8009(2) 0.19329(16) 0.63453(12) 0.0355(6) Uani 1 1 d . . . . .
N17 N 0.7909(2) 0.29016(16) 0.68123(13) 0.0389(7) Uani 1 1 d . . . . .
H17D H 0.787114 0.313283 0.708942 0.047 Uiso 1 1 calc R U . . .
H17E H 0.792487 0.308485 0.653781 0.047 Uiso 1 1 calc R U . . .
N18 N 0.6041(2) 0.04487(16) 0.66494(12) 0.0352(7) Uani 1 1 d . . . . .
N19 N 0.5417(2) 0.06634(18) 0.62570(12) 0.0415(7) Uani 1 1 d . . . . .
H19 H 0.507853 0.096007 0.632521 0.050 Uiso 1 1 calc R U . . .
N20 N 0.4815(3) 0.0703(2) 0.54031(14) 0.0523(9) Uani 1 1 d . . . . .
H20C H 0.474122 0.056810 0.508150 0.063 Uiso 1 1 calc R U . . .
H20D H 0.455555 0.102940 0.549802 0.063 Uiso 1 1 calc R U . . .
O18 O 0.7925(2) 0.19532(13) 0.71894(10) 0.0383(6) Uani 1 1 d . . . . .
O26 O 0.5726(2) -0.00683(14) 0.56433(10) 0.0395(6) Uani 1 1 d . . . . .
O48 O 0.7322(2) 0.36039(14) 0.77057(10) 0.0397(6) Uani 1 1 d . . . . .
O56 O 0.9412(2) 0.51653(14) 0.93808(11) 0.0401(6) Uani 1 1 d . . . . .
H6C H 0.992(3) 0.413(2) 0.8595(16) 0.034(10) Uiso 1 1 d . . . . .
H7C H 1.037(4) 0.394(2) 0.9441(18) 0.045(12) Uiso 1 1 d . . . . .
H7D H 1.030(3) 0.450(2) 0.9923(18) 0.042(12) Uiso 1 1 d . . . . .
H16C H 0.811(4) 0.221(3) 0.606(2) 0.068(16) Uiso 1 1 d . . . . .
H9C H 0.712(4) 0.332(3) 0.884(2) 0.062(15) Uiso 1 1 d . . . . .
H12C H 0.883(2) 0.087(2) 0.7019(14) 0.053(14) Uiso 1 1 d D . . . .
H14C H 0.667(4) -0.0437(6) 0.648(2) 0.062(16) Uiso 1 1 d D . . . .
H2C H 0.885(5) 0.5807(8) 0.868(2) 0.10(2) Uiso 1 1 d D . . . .
H4C H 0.666(2) 0.475(3) 0.7882(19) 0.070(17) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.455(5) . ?
C1 C2 1.534(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.522(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N2 1.507(5) . ?
C3 C4 1.514(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N3 1.483(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N3 1.474(5) . ?
C5 C6 1.513(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N4 1.488(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N4 1.509(5) . ?
C7 C8 1.511(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N1 1.454(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N1 1.463(5) . ?
C9 C10 1.504(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N5 1.272(5) . ?
C10 C11 1.509(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 O56 1.232(5) . ?
C12 N7 1.345(5) . ?
C12 N6 1.358(5) . ?
C13 N3 1.459(5) . ?
C13 C14 1.486(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N8 1.284(5) . ?
C14 C15 1.503(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O48 1.233(5) . ?
C16 N10 1.348(5) . ?
C16 N9 1.362(5) . ?
C17 N2 1.495(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 N4 1.493(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 N11 1.475(5) . ?
C19 C20 1.519(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N14 1.510(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.502(6) . ?
C21 N14 1.513(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 N13 1.475(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 N13 1.476(5) . ?
C23 C24 1.529(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N12 1.491(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.507(5) . ?
C25 N12 1.509(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N11 1.474(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 N11 1.458(5) . ?
C27 C28 1.490(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 N15 1.284(5) . ?
C28 C29 1.511(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 O18 1.239(5) . ?
C30 N17 1.359(5) . ?
C30 N16 1.370(5) . ?
C31 N13 1.474(5) . ?
C31 C32 1.522(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N18 1.293(5) . ?
C32 C33 1.481(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 O26 1.233(5) . ?
C34 N20 1.344(5) . ?
C34 N19 1.370(5) . ?
C35 N14 1.499(5) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 N12 1.516(5) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.387(6) . ?
C37 C42 1.413(5) . ?
C37 B79 1.641(5) . ?
C38 C39 1.404(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.378(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.404(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.384(6) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.397(5) . ?
C43 C48 1.401(6) . ?
C43 B79 1.651(5) . ?
C44 C45 1.381(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.369(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.401(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.383(6) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C54 1.397(6) . ?
C49 C50 1.404(6) . ?
C49 B79 1.664(5) . ?
C50 C51 1.409(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.388(6) . ?
C51 H51 0.9300 . ?
C52 C53 1.386(6) . ?
C52 H52 0.9300 . ?
C53 C54 1.392(6) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C60 1.394(6) . ?
C55 C56 1.409(6) . ?
C55 B79 1.649(5) . ?
C56 C57 1.396(6) . ?
C56 H56 0.9300 . ?
C57 C58 1.398(7) . ?
C57 H57 0.9300 . ?
C58 C59 1.392(7) . ?
C58 H58 0.9300 . ?
C59 C60 1.410(6) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C62 1.380(7) . ?
C61 C66 1.394(6) . ?
C61 B129 1.649(5) . ?
C62 C63 1.402(8) . ?
C62 H62 0.9300 . ?
C63 C64 1.383(8) . ?
C63 H63 0.9300 . ?
C64 C65 1.359(8) . ?
C64 H64 0.9300 . ?
C65 C66 1.392(6) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 C68 1.399(6) . ?
C67 C72 1.413(6) . ?
C67 B129 1.651(6) . ?
C68 C69 1.411(6) . ?
C68 H68 0.9300 . ?
C69 C70 1.386(6) . ?
C69 H69 0.9300 . ?
C70 C71 1.389(6) . ?
C70 H70 0.9300 . ?
C71 C72 1.385(6) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 C74 1.415(5) . ?
C73 C78 1.421(5) . ?
C73 B129 1.628(6) . ?
C74 C75 1.383(6) . ?
C74 H74 0.9300 . ?
C75 C76 1.392(6) . ?
C75 H75 0.9300 . ?
C76 C77 1.376(6) . ?
C76 H76 0.9300 . ?
C77 C78 1.385(6) . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
C79 C84 1.386(6) . ?
C79 C80 1.419(5) . ?
C79 B129 1.658(5) . ?
C80 C81 1.380(6) . ?
C80 H80 0.9300 . ?
C81 C82 1.379(6) . ?
C81 H81 0.9300 . ?
C82 C83 1.383(7) . ?
C82 H82 0.9300 . ?
C83 C84 1.403(6) . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
C85 C90 1.368(7) . ?
C85 C86 1.384(7) . ?
C85 B154 1.649(7) . ?
C86 C87 1.356(9) . ?
C86 H86 0.9300 . ?
C87 C88 1.420(11) . ?
C87 H87 0.9300 . ?
C88 C89 1.354(9) . ?
C88 H88 0.9300 . ?
C89 C90 1.413(7) . ?
C89 H89 0.9300 . ?
C90 H90 0.9300 . ?
C91 C96 1.396(7) . ?
C91 C92 1.402(6) . ?
C91 B154 1.632(7) . ?
C92 C93 1.389(8) . ?
C92 H92 0.9300 . ?
C93 C94 1.367(9) . ?
C93 H93 0.9300 . ?
C94 C95 1.387(7) . ?
C94 H94 0.9300 . ?
C95 C96 1.395(7) . ?
C95 H95 0.9300 . ?
C96 H96 0.9300 . ?
C97 C98 1.362(8) . ?
C97 C102 1.389(8) . ?
C97 B154 1.669(6) . ?
C98 C99 1.410(7) . ?
C98 H98 0.9300 . ?
C99 C100 1.386(10) . ?
C99 H99 0.9300 . ?
C100 C101 1.375(11) . ?
C100 H100 0.9300 . ?
C101 C102 1.374(8) . ?
C101 H101 0.9300 . ?
C102 H102 0.9300 . ?
C103 C104 1.398(6) . ?
C103 C108 1.417(6) . ?
C103 B154 1.653(6) . ?
C104 C105 1.392(8) . ?
C104 H104 0.9300 . ?
C105 C106 1.398(9) . ?
C105 H105 0.9300 . ?
C106 C107 1.381(7) . ?
C106 H106 0.9300 . ?
C107 C108 1.387(6) . ?
C107 H107 0.9300 . ?
C108 H108 0.9300 . ?
C109 C110 1.401(6) . ?
C109 C114 1.411(6) . ?
C109 B104 1.634(5) . ?
C110 C111 1.401(6) . ?
C110 H110 0.9300 . ?
C111 C112 1.377(7) . ?
C111 H111 0.9300 . ?
C112 C113 1.377(6) . ?
C112 H112 0.9300 . ?
C113 C114 1.407(6) . ?
C113 H113 0.9300 . ?
C114 H114 0.9300 . ?
C115 C116 1.397(6) . ?
C115 C120 1.416(5) . ?
C115 B104 1.650(5) . ?
C116 C117 1.387(6) . ?
C116 H116 0.9300 . ?
C117 C118 1.384(6) . ?
C117 H117 0.9300 . ?
C118 C119 1.368(7) . ?
C118 H118 0.9300 . ?
C119 C120 1.394(6) . ?
C119 H119 0.9300 . ?
C120 H120 0.9300 . ?
C121 C126 1.395(5) . ?
C121 C122 1.416(5) . ?
C121 B104 1.636(5) . ?
C122 C123 1.405(5) . ?
C122 H122 0.9300 . ?
C123 C124 1.386(6) . ?
C123 H123 0.9300 . ?
C124 C125 1.382(6) . ?
C124 H124 0.9300 . ?
C125 C126 1.391(6) . ?
C125 H125 0.9300 . ?
C126 H126 0.9300 . ?
C127 C128 1.388(5) . ?
C127 C132 1.411(5) . ?
C127 B104 1.655(5) . ?
C128 C129 1.408(5) . ?
C128 H128 0.9300 . ?
C129 C130 1.379(6) . ?
C129 H129 0.9300 . ?
C130 C131 1.386(6) . ?
C130 H130 0.9300 . ?
C131 C132 1.403(5) . ?
C131 H131 0.9300 . ?
C132 H132 0.9300 . ?
N2 H2C 0.848(10) . ?
N4 H4C 0.832(10) . ?
N5 N6 1.395(4) . ?
N6 H6C 0.95(4) . ?
N7 H7C 0.90(5) . ?
N7 H7D 1.01(5) . ?
N8 N9 1.401(4) . ?
N9 H9C 0.96(5) . ?
N10 H10A 0.8600 . ?
N10 H10B 0.8600 . ?
N12 H12C 0.835(10) . ?
N14 H14C 0.837(10) . ?
N15 N16 1.378(4) . ?
N16 H16C 1.02(5) . ?
N17 H17D 0.8600 . ?
N17 H17E 0.8600 . ?
N18 N19 1.378(5) . ?
N19 H19 0.8600 . ?
N20 H20C 0.8600 . ?
N20 H20D 0.8600 . ?

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
N1 C1 C2 111.0(3) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C1 109.6(3) . . ?
N2 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
N2 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
N2 C3 C4 114.8(3) . . ?
N2 C3 H3A 108.6 . . ?
C4 C3 H3A 108.6 . . ?
N2 C3 H3B 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.5 . . ?
N3 C4 C3 112.7(3) . . ?
N3 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
N3 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
N3 C5 C6 111.3(3) . . ?
N3 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
N3 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N4 C6 C5 111.3(3) . . ?
N4 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N4 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N4 C7 C8 113.9(3) . . ?
N4 C7 H7A 108.8 . . ?
C8 C7 H7A 108.8 . . ?
N4 C7 H7B 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
N1 C8 C7 113.9(3) . . ?
N1 C8 H8A 108.8 . . ?
C7 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
N1 C9 C10 113.8(3) . . ?
N1 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
N1 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
N5 C10 C9 118.0(3) . . ?
N5 C10 C11 125.9(3) . . ?
C9 C10 C11 116.0(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O56 C12 N7 122.4(4) . . ?
O56 C12 N6 122.4(3) . . ?
N7 C12 N6 115.2(3) . . ?
N3 C13 C14 115.0(3) . . ?
N3 C13 H13A 108.5 . . ?
C14 C13 H13A 108.5 . . ?
N3 C13 H13B 108.5 . . ?
C14 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
N8 C14 C13 119.2(3) . . ?
N8 C14 C15 125.5(4) . . ?
C13 C14 C15 115.2(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O48 C16 N10 123.1(4) . . ?
O48 C16 N9 123.9(4) . . ?
N10 C16 N9 113.0(3) . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N11 C19 C20 114.1(3) . . ?
N11 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
N11 C19 H19B 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
N14 C20 C19 114.5(3) . . ?
N14 C20 H20A 108.6 . . ?
C19 C20 H20A 108.6 . . ?
N14 C20 H20B 108.6 . . ?
C19 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C22 C21 N14 109.8(3) . . ?
C22 C21 H21A 109.7 . . ?
N14 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
N14 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
N13 C22 C21 110.6(3) . . ?
N13 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
N13 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
N13 C23 C24 112.8(3) . . ?
N13 C23 H23A 109.0 . . ?
C24 C23 H23A 109.0 . . ?
N13 C23 H23B 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
N12 C24 C23 114.0(3) . . ?
N12 C24 H24A 108.7 . . ?
C23 C24 H24A 108.7 . . ?
N12 C24 H24B 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C26 C25 N12 111.3(3) . . ?
C26 C25 H25A 109.4 . . ?
N12 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
N12 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
N11 C26 C25 110.9(3) . . ?
N11 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
N11 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
N11 C27 C28 114.9(3) . . ?
N11 C27 H27A 108.5 . . ?
C28 C27 H27A 108.5 . . ?
N11 C27 H27B 108.5 . . ?
C28 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
N15 C28 C27 120.4(3) . . ?
N15 C28 C29 124.3(4) . . ?
C27 C28 C29 115.2(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O18 C30 N17 123.3(4) . . ?
O18 C30 N16 122.2(4) . . ?
N17 C30 N16 114.6(3) . . ?
N13 C31 C32 113.9(3) . . ?
N13 C31 H31A 108.8 . . ?
C32 C31 H31A 108.8 . . ?
N13 C31 H31B 108.8 . . ?
C32 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
N18 C32 C33 125.1(4) . . ?
N18 C32 C31 119.5(3) . . ?
C33 C32 C31 115.3(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O26 C34 N20 122.7(4) . . ?
O26 C34 N19 122.4(4) . . ?
N20 C34 N19 114.9(4) . . ?
N14 C35 H35A 109.5 . . ?
N14 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N14 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N12 C36 H36A 109.5 . . ?
N12 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N12 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 114.6(3) . . ?
C38 C37 B79 125.5(3) . . ?
C42 C37 B79 119.8(3) . . ?
C37 C38 C39 123.4(4) . . ?
C37 C38 H38 118.3 . . ?
C39 C38 H38 118.3 . . ?
C40 C39 C38 120.0(4) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 119.0(4) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 H40 120.5 . . ?
C42 C41 C40 119.3(4) . . ?
C42 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
C41 C42 C37 123.7(4) . . ?
C41 C42 H42 118.1 . . ?
C37 C42 H42 118.1 . . ?
C44 C43 C48 114.5(4) . . ?
C44 C43 B79 123.1(3) . . ?
C48 C43 B79 122.3(3) . . ?
C45 C44 C43 123.0(4) . . ?
C45 C44 H44 118.5 . . ?
C43 C44 H44 118.5 . . ?
C46 C45 C44 121.1(4) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C47 118.3(4) . . ?
C45 C46 H46 120.9 . . ?
C47 C46 H46 120.9 . . ?
C48 C47 C46 119.6(4) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C47 C48 C43 123.5(4) . . ?
C47 C48 H48 118.2 . . ?
C43 C48 H48 118.2 . . ?
C54 C49 C50 115.1(3) . . ?
C54 C49 B79 120.6(3) . . ?
C50 C49 B79 124.2(3) . . ?
C49 C50 C51 122.1(4) . . ?
C49 C50 H50 118.9 . . ?
C51 C50 H50 118.9 . . ?
C52 C51 C50 120.4(4) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C53 C52 C51 118.6(3) . . ?
C53 C52 H52 120.7 . . ?
C51 C52 H52 120.7 . . ?
C52 C53 C54 120.1(4) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C49 123.5(4) . . ?
C53 C54 H54 118.2 . . ?
C49 C54 H54 118.2 . . ?
C60 C55 C56 114.7(4) . . ?
C60 C55 B79 124.8(4) . . ?
C56 C55 B79 120.0(3) . . ?
C57 C56 C55 123.3(4) . . ?
C57 C56 H56 118.4 . . ?
C55 C56 H56 118.4 . . ?
C56 C57 C58 119.7(4) . . ?
C56 C57 H57 120.2 . . ?
C58 C57 H57 120.2 . . ?
C59 C58 C57 119.5(4) . . ?
C59 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
C58 C59 C60 118.8(4) . . ?
C58 C59 H59 120.6 . . ?
C60 C59 H59 120.6 . . ?
C55 C60 C59 124.1(4) . . ?
C55 C60 H60 118.0 . . ?
C59 C60 H60 118.0 . . ?
C62 C61 C66 114.6(4) . . ?
C62 C61 B129 121.2(4) . . ?
C66 C61 B129 124.2(4) . . ?
C61 C62 C63 122.5(5) . . ?
C61 C62 H62 118.8 . . ?
C63 C62 H62 118.8 . . ?
C64 C63 C62 120.8(6) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C65 C64 C63 118.0(5) . . ?
C65 C64 H64 121.0 . . ?
C63 C64 H64 121.0 . . ?
C64 C65 C66 120.6(4) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C65 C66 C61 123.5(4) . . ?
C65 C66 H66 118.3 . . ?
C61 C66 H66 118.3 . . ?
C68 C67 C72 114.6(4) . . ?
C68 C67 B129 123.2(4) . . ?
C72 C67 B129 122.1(4) . . ?
C67 C68 C69 123.0(4) . . ?
C67 C68 H68 118.5 . . ?
C69 C68 H68 118.5 . . ?
C70 C69 C68 119.8(4) . . ?
C70 C69 H69 120.1 . . ?
C68 C69 H69 120.1 . . ?
C69 C70 C71 118.8(4) . . ?
C69 C70 H70 120.6 . . ?
C71 C70 H70 120.6 . . ?
C72 C71 C70 120.5(4) . . ?
C72 C71 H71 119.8 . . ?
C70 C71 H71 119.8 . . ?
C71 C72 C67 123.3(4) . . ?
C71 C72 H72 118.4 . . ?
C67 C72 H72 118.4 . . ?
C74 C73 C78 113.6(4) . . ?
C74 C73 B129 122.8(3) . . ?
C78 C73 B129 123.3(3) . . ?
C75 C74 C73 123.7(4) . . ?
C75 C74 H74 118.1 . . ?
C73 C74 H74 118.1 . . ?
C74 C75 C76 119.9(4) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C77 C76 C75 119.1(4) . . ?
C77 C76 H76 120.4 . . ?
C75 C76 H76 120.4 . . ?
C76 C77 C78 120.3(4) . . ?
C76 C77 H77 119.8 . . ?
C78 C77 H77 119.8 . . ?
C77 C78 C73 123.3(3) . . ?
C77 C78 H78 118.3 . . ?
C73 C78 H78 118.3 . . ?
C84 C79 C80 114.3(4) . . ?
C84 C79 B129 123.1(3) . . ?
C80 C79 B129 122.4(3) . . ?
C81 C80 C79 122.8(4) . . ?
C81 C80 H80 118.6 . . ?
C79 C80 H80 118.6 . . ?
C82 C81 C80 121.2(4) . . ?
C82 C81 H81 119.4 . . ?
C80 C81 H81 119.4 . . ?
C81 C82 C83 118.1(4) . . ?
C81 C82 H82 121.0 . . ?
C83 C82 H82 121.0 . . ?
C82 C83 C84 120.2(4) . . ?
C82 C83 H83 119.9 . . ?
C84 C83 H83 119.9 . . ?
C79 C84 C83 123.4(4) . . ?
C79 C84 H84 118.3 . . ?
C83 C84 H84 118.3 . . ?
C90 C85 C86 115.1(5) . . ?
C90 C85 B154 123.9(4) . . ?
C86 C85 B154 121.0(5) . . ?
C87 C86 C85 124.8(7) . . ?
C87 C86 H86 117.6 . . ?
C85 C86 H86 117.6 . . ?
C86 C87 C88 118.4(7) . . ?
C86 C87 H87 120.8 . . ?
C88 C87 H87 120.8 . . ?
C89 C88 C87 119.1(6) . . ?
C89 C88 H88 120.5 . . ?
C87 C88 H88 120.5 . . ?
C88 C89 C90 119.5(6) . . ?
C88 C89 H89 120.2 . . ?
C90 C89 H89 120.2 . . ?
C85 C90 C89 123.0(5) . . ?
C85 C90 H90 118.5 . . ?
C89 C90 H90 118.5 . . ?
C96 C91 C92 114.3(5) . . ?
C96 C91 B154 122.2(3) . . ?
C92 C91 B154 123.0(4) . . ?
C93 C92 C91 123.3(5) . . ?
C93 C92 H92 118.3 . . ?
C91 C92 H92 118.3 . . ?
C94 C93 C92 120.2(4) . . ?
C94 C93 H93 119.9 . . ?
C92 C93 H93 119.9 . . ?
C93 C94 C95 119.3(5) . . ?
C93 C94 H94 120.4 . . ?
C95 C94 H94 120.4 . . ?
C94 C95 C96 119.5(5) . . ?
C94 C95 H95 120.3 . . ?
C96 C95 H95 120.3 . . ?
C95 C96 C91 123.4(4) . . ?
C95 C96 H96 118.3 . . ?
C91 C96 H96 118.3 . . ?
C98 C97 C102 114.9(5) . . ?
C98 C97 B154 124.0(5) . . ?
C102 C97 B154 121.0(5) . . ?
C97 C98 C99 123.9(6) . . ?
C97 C98 H98 118.0 . . ?
C99 C98 H98 118.0 . . ?
C100 C99 C98 117.7(6) . . ?
C100 C99 H99 121.1 . . ?
C98 C99 H99 121.1 . . ?
C101 C100 C99 120.4(6) . . ?
C101 C100 H100 119.8 . . ?
C99 C100 H100 119.8 . . ?
C100 C101 C102 118.6(7) . . ?
C100 C101 H101 120.7 . . ?
C102 C101 H101 120.7 . . ?
C101 C102 C97 124.2(7) . . ?
C101 C102 H102 117.9 . . ?
C97 C102 H102 117.9 . . ?
C104 C103 C108 115.1(4) . . ?
C104 C103 B154 125.2(4) . . ?
C108 C103 B154 119.5(3) . . ?
C105 C104 C103 122.5(5) . . ?
C105 C104 H104 118.7 . . ?
C103 C104 H104 118.7 . . ?
C104 C105 C106 120.7(5) . . ?
C104 C105 H105 119.6 . . ?
C106 C105 H105 119.6 . . ?
C107 C106 C105 118.1(4) . . ?
C107 C106 H106 120.9 . . ?
C105 C106 H106 121.0 . . ?
C106 C107 C108 120.9(5) . . ?
C106 C107 H107 119.6 . . ?
C108 C107 H107 119.6 . . ?
C107 C108 C103 122.6(4) . . ?
C107 C108 H108 118.7 . . ?
C103 C108 H108 118.7 . . ?
C110 C109 C114 115.2(4) . . ?
C110 C109 B104 125.3(3) . . ?
C114 C109 B104 119.3(3) . . ?
C111 C110 C109 122.7(4) . . ?
C111 C110 H110 118.7 . . ?
C109 C110 H110 118.7 . . ?
C112 C111 C110 120.1(4) . . ?
C112 C111 H111 119.9 . . ?
C110 C111 H111 119.9 . . ?
C113 C112 C111 119.8(4) . . ?
C113 C112 H112 120.1 . . ?
C111 C112 H112 120.1 . . ?
C112 C113 C114 119.8(4) . . ?
C112 C113 H113 120.1 . . ?
C114 C113 H113 120.1 . . ?
C113 C114 C109 122.5(4) . . ?
C113 C114 H114 118.8 . . ?
C109 C114 H114 118.8 . . ?
C116 C115 C120 115.2(4) . . ?
C116 C115 B104 124.2(3) . . ?
C120 C115 B104 120.5(3) . . ?
C117 C116 C115 123.0(4) . . ?
C117 C116 H116 118.5 . . ?
C115 C116 H116 118.5 . . ?
C118 C117 C116 119.6(4) . . ?
C118 C117 H117 120.2 . . ?
C116 C117 H117 120.2 . . ?
C119 C118 C117 120.0(4) . . ?
C119 C118 H118 120.0 . . ?
C117 C118 H118 120.0 . . ?
C118 C119 C120 120.1(4) . . ?
C118 C119 H119 120.0 . . ?
C120 C119 H119 120.0 . . ?
C119 C120 C115 122.1(4) . . ?
C119 C120 H120 119.0 . . ?
C115 C120 H120 119.0 . . ?
C126 C121 C122 114.8(3) . . ?
C126 C121 B104 124.0(3) . . ?
C122 C121 B104 120.9(3) . . ?
C123 C122 C121 122.7(3) . . ?
C123 C122 H122 118.6 . . ?
C121 C122 H122 118.6 . . ?
C124 C123 C122 119.2(3) . . ?
C124 C123 H123 120.4 . . ?
C122 C123 H123 120.4 . . ?
C125 C124 C123 119.9(4) . . ?
C125 C124 H124 120.0 . . ?
C123 C124 H124 120.0 . . ?
C124 C125 C126 119.7(4) . . ?
C124 C125 H125 120.2 . . ?
C126 C125 H125 120.2 . . ?
C125 C126 C121 123.6(3) . . ?
C125 C126 H126 118.2 . . ?
C121 C126 H126 118.2 . . ?
C128 C127 C132 116.3(3) . . ?
C128 C127 B104 126.0(3) . . ?
C132 C127 B104 117.7(3) . . ?
C127 C128 C129 121.8(4) . . ?
C127 C128 H128 119.1 . . ?
C129 C128 H128 119.1 . . ?
C130 C129 C128 121.1(4) . . ?
C130 C129 H129 119.5 . . ?
C128 C129 H129 119.5 . . ?
C129 C130 C131 118.5(3) . . ?
C129 C130 H130 120.7 . . ?
C131 C130 H130 120.7 . . ?
C130 C131 C132 120.4(4) . . ?
C130 C131 H131 119.8 . . ?
C132 C131 H131 119.8 . . ?
C131 C132 C127 121.9(4) . . ?
C131 C132 H132 119.1 . . ?
C127 C132 H132 119.1 . . ?
C37 B79 C43 107.5(3) . . ?
C37 B79 C55 112.8(3) . . ?
C43 B79 C55 111.6(3) . . ?
C37 B79 C49 109.7(3) . . ?
C43 B79 C49 112.3(3) . . ?
C55 B79 C49 103.1(3) . . ?
C109 B104 C121 113.2(3) . . ?
C109 B104 C115 112.8(3) . . ?
C121 B104 C115 104.5(3) . . ?
C109 B104 C127 105.1(3) . . ?
C121 B104 C127 112.2(3) . . ?
C115 B104 C127 109.0(3) . . ?
C73 B129 C61 112.5(3) . . ?
C73 B129 C67 108.3(3) . . ?
C61 B129 C67 108.5(3) . . ?
C73 B129 C79 109.7(3) . . ?
C61 B129 C79 108.3(3) . . ?
C67 B129 C79 109.5(3) . . ?
C91 B154 C85 111.2(4) . . ?
C91 B154 C103 111.0(3) . . ?
C85 B154 C103 107.6(4) . . ?
C91 B154 C97 107.3(4) . . ?
C85 B154 C97 108.4(4) . . ?
C103 B154 C97 111.2(4) . . ?
C8 N1 C1 111.3(3) . . ?
C8 N1 C9 111.6(3) . . ?
C1 N1 C9 111.5(3) . . ?
C17 N2 C3 108.8(3) . . ?
C17 N2 C2 109.6(3) . . ?
C3 N2 C2 111.3(3) . . ?
C17 N2 H2C 109(5) . . ?
C3 N2 H2C 113(5) . . ?
C2 N2 H2C 106(5) . . ?
C13 N3 C5 110.6(3) . . ?
C13 N3 C4 111.9(3) . . ?
C5 N3 C4 110.3(3) . . ?
C6 N4 C18 110.7(3) . . ?
C6 N4 C7 113.1(3) . . ?
C18 N4 C7 107.6(3) . . ?
C6 N4 H4C 117(4) . . ?
C18 N4 H4C 107(4) . . ?
C7 N4 H4C 100(4) . . ?
C10 N5 N6 115.4(3) . . ?
C12 N6 N5 118.6(3) . . ?
C12 N6 H6C 124(3) . . ?
N5 N6 H6C 116(3) . . ?
C12 N7 H7C 122(3) . . ?
C12 N7 H7D 112(3) . . ?
H7C N7 H7D 123(4) . . ?
C14 N8 N9 114.6(3) . . ?
C16 N9 N8 120.2(3) . . ?
C16 N9 H9C 133(3) . . ?
N8 N9 H9C 107(3) . . ?
C16 N10 H10A 120.0 . . ?
C16 N10 H10B 120.0 . . ?
H10A N10 H10B 120.0 . . ?
C27 N11 C26 110.6(3) . . ?
C27 N11 C19 111.8(3) . . ?
C26 N11 C19 110.0(3) . . ?
C24 N12 C25 113.5(3) . . ?
C24 N12 C36 108.1(3) . . ?
C25 N12 C36 111.4(3) . . ?
C24 N12 H12C 115(3) . . ?
C25 N12 H12C 101(4) . . ?
C36 N12 H12C 108(3) . . ?
C31 N13 C22 110.7(3) . . ?
C31 N13 C23 112.0(3) . . ?
C22 N13 C23 110.7(3) . . ?
C35 N14 C20 109.9(3) . . ?
C35 N14 C21 109.7(3) . . ?
C20 N14 C21 113.0(3) . . ?
C35 N14 H14C 111(4) . . ?
C20 N14 H14C 107(4) . . ?
C21 N14 H14C 107(4) . . ?
C28 N15 N16 115.8(3) . . ?
C30 N16 N15 120.1(3) . . ?
C30 N16 H16C 119(3) . . ?
N15 N16 H16C 120(3) . . ?
C30 N17 H17D 120.0 . . ?
C30 N17 H17E 120.0 . . ?
H17D N17 H17E 120.0 . . ?
C32 N18 N19 114.8(3) . . ?
C34 N19 N18 119.7(3) . . ?
C34 N19 H19 120.1 . . ?
N18 N19 H19 120.1 . . ?
C34 N20 H20C 120.0 . . ?
C34 N20 H20D 120.0 . . ?
H20C N20 H20D 120.0 . . ?

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 C1 C2 N2 71.9(4) . . . . ?
N2 C3 C4 N3 53.4(4) . . . . ?
N3 C5 C6 N4 68.7(4) . . . . ?
N4 C7 C8 N1 51.8(5) . . . . ?
N1 C9 C10 N5 3.0(5) . . . . ?
N1 C9 C10 C11 -178.6(3) . . . . ?
N3 C13 C14 N8 1.8(5) . . . . ?
N3 C13 C14 C15 178.9(3) . . . . ?
N11 C19 C20 N14 -53.0(5) . . . . ?
N14 C21 C22 N13 -69.9(4) . . . . ?
N13 C23 C24 N12 -53.1(5) . . . . ?
N12 C25 C26 N11 -70.8(4) . . . . ?
N11 C27 C28 N15 -3.5(5) . . . . ?
N11 C27 C28 C29 178.6(3) . . . . ?
N13 C31 C32 N18 -4.0(5) . . . . ?
N13 C31 C32 C33 178.9(3) . . . . ?
C42 C37 C38 C39 -1.0(5) . . . . ?
B79 C37 C38 C39 175.6(3) . . . . ?
C37 C38 C39 C40 1.5(6) . . . . ?
C38 C39 C40 C41 -2.2(6) . . . . ?
C39 C40 C41 C42 2.5(6) . . . . ?
C40 C41 C42 C37 -2.1(6) . . . . ?
C38 C37 C42 C41 1.3(5) . . . . ?
B79 C37 C42 C41 -175.5(4) . . . . ?
C48 C43 C44 C45 1.0(6) . . . . ?
B79 C43 C44 C45 176.4(3) . . . . ?
C43 C44 C45 C46 -0.9(6) . . . . ?
C44 C45 C46 C47 0.0(6) . . . . ?
C45 C46 C47 C48 0.6(7) . . . . ?
C46 C47 C48 C43 -0.4(7) . . . . ?
C44 C43 C48 C47 -0.4(6) . . . . ?
B79 C43 C48 C47 -175.8(4) . . . . ?
C54 C49 C50 C51 -2.9(6) . . . . ?
B79 C49 C50 C51 -178.8(4) . . . . ?
C49 C50 C51 C52 -0.9(6) . . . . ?
C50 C51 C52 C53 3.7(6) . . . . ?
C51 C52 C53 C54 -2.5(7) . . . . ?
C52 C53 C54 C49 -1.5(7) . . . . ?
C50 C49 C54 C53 4.1(6) . . . . ?
B79 C49 C54 C53 -179.8(4) . . . . ?
C60 C55 C56 C57 0.6(6) . . . . ?
B79 C55 C56 C57 172.8(4) . . . . ?
C55 C56 C57 C58 -1.0(6) . . . . ?
C56 C57 C58 C59 0.2(6) . . . . ?
C57 C58 C59 C60 1.0(6) . . . . ?
C56 C55 C60 C59 0.7(5) . . . . ?
B79 C55 C60 C59 -171.1(3) . . . . ?
C58 C59 C60 C55 -1.5(6) . . . . ?
C66 C61 C62 C63 0.4(12) . . . . ?
B129 C61 C62 C63 179.9(8) . . . . ?
C61 C62 C63 C64 -0.4(17) . . . . ?
C62 C63 C64 C65 1.1(16) . . . . ?
C63 C64 C65 C66 -1.9(12) . . . . ?
C64 C65 C66 C61 2.1(9) . . . . ?
C62 C61 C66 C65 -1.2(8) . . . . ?
B129 C61 C66 C65 179.3(4) . . . . ?
C72 C67 C68 C69 0.9(6) . . . . ?
B129 C67 C68 C69 -176.3(4) . . . . ?
C67 C68 C69 C70 -1.4(7) . . . . ?
C68 C69 C70 C71 1.2(6) . . . . ?
C69 C70 C71 C72 -0.6(6) . . . . ?
C70 C71 C72 C67 0.1(6) . . . . ?
C68 C67 C72 C71 -0.2(6) . . . . ?
B129 C67 C72 C71 177.0(4) . . . . ?
C78 C73 C74 C75 -0.3(6) . . . . ?
B129 C73 C74 C75 -173.8(4) . . . . ?
C73 C74 C75 C76 -0.1(6) . . . . ?
C74 C75 C76 C77 0.6(6) . . . . ?
C75 C76 C77 C78 -0.5(6) . . . . ?
C76 C77 C78 C73 0.1(6) . . . . ?
C74 C73 C78 C77 0.3(6) . . . . ?
B129 C73 C78 C77 173.8(4) . . . . ?
C84 C79 C80 C81 -0.6(6) . . . . ?
B129 C79 C80 C81 175.8(4) . . . . ?
C79 C80 C81 C82 0.6(7) . . . . ?
C80 C81 C82 C83 -1.1(7) . . . . ?
C81 C82 C83 C84 1.7(7) . . . . ?
C80 C79 C84 C83 1.2(6) . . . . ?
B129 C79 C84 C83 -175.2(4) . . . . ?
C82 C83 C84 C79 -1.8(7) . . . . ?
C90 C85 C86 C87 -3.1(15) . . . . ?
B154 C85 C86 C87 176.3(10) . . . . ?
C85 C86 C87 C88 5.5(19) . . . . ?
C86 C87 C88 C89 -5.1(17) . . . . ?
C87 C88 C89 C90 2.7(13) . . . . ?
C86 C85 C90 C89 0.4(9) . . . . ?
B154 C85 C90 C89 -178.9(5) . . . . ?
C88 C89 C90 C85 -0.4(9) . . . . ?
C96 C91 C92 C93 -0.9(7) . . . . ?
B154 C91 C92 C93 171.0(4) . . . . ?
C91 C92 C93 C94 0.3(8) . . . . ?
C92 C93 C94 C95 1.1(8) . . . . ?
C93 C94 C95 C96 -1.8(7) . . . . ?
C94 C95 C96 C91 1.2(7) . . . . ?
C92 C91 C96 C95 0.1(6) . . . . ?
B154 C91 C96 C95 -171.8(4) . . . . ?
C102 C97 C98 C99 1.9(7) . . . . ?
B154 C97 C98 C99 179.3(4) . . . . ?
C97 C98 C99 C100 -0.7(7) . . . . ?
C98 C99 C100 C101 1.0(9) . . . . ?
C99 C100 C101 C102 -2.5(11) . . . . ?
C100 C101 C102 C97 4.0(11) . . . . ?
C98 C97 C102 C101 -3.6(9) . . . . ?
B154 C97 C102 C101 178.9(6) . . . . ?
C108 C103 C104 C105 -2.4(7) . . . . ?
B154 C103 C104 C105 171.7(5) . . . . ?
C103 C104 C105 C106 2.5(8) . . . . ?
C104 C105 C106 C107 -0.9(8) . . . . ?
C105 C106 C107 C108 -0.5(7) . . . . ?
C106 C107 C108 C103 0.5(7) . . . . ?
C104 C103 C108 C107 0.9(6) . . . . ?
B154 C103 C108 C107 -173.5(4) . . . . ?
C114 C109 C110 C111 -1.8(5) . . . . ?
B104 C109 C110 C111 171.9(4) . . . . ?
C109 C110 C111 C112 1.8(6) . . . . ?
C110 C111 C112 C113 -0.7(6) . . . . ?
C111 C112 C113 C114 -0.3(6) . . . . ?
C112 C113 C114 C109 0.2(6) . . . . ?
C110 C109 C114 C113 0.8(5) . . . . ?
B104 C109 C114 C113 -173.3(3) . . . . ?
C120 C115 C116 C117 -0.2(6) . . . . ?
B104 C115 C116 C117 -177.4(4) . . . . ?
C115 C116 C117 C118 -2.7(7) . . . . ?
C116 C117 C118 C119 3.1(7) . . . . ?
C117 C118 C119 C120 -0.7(7) . . . . ?
C118 C119 C120 C115 -2.3(7) . . . . ?
C116 C115 C120 C119 2.7(6) . . . . ?
B104 C115 C120 C119 -180.0(4) . . . . ?
C126 C121 C122 C123 1.3(5) . . . . ?
B104 C121 C122 C123 175.8(3) . . . . ?
C121 C122 C123 C124 -0.8(6) . . . . ?
C122 C123 C124 C125 -0.2(6) . . . . ?
C123 C124 C125 C126 0.7(6) . . . . ?
C124 C125 C126 C121 -0.1(6) . . . . ?
C122 C121 C126 C125 -0.8(5) . . . . ?
B104 C121 C126 C125 -175.1(4) . . . . ?
C132 C127 C128 C129 0.7(6) . . . . ?
B104 C127 C128 C129 -179.2(4) . . . . ?
C127 C128 C129 C130 0.3(7) . . . . ?
C128 C129 C130 C131 -0.8(7) . . . . ?
C129 C130 C131 C132 0.3(7) . . . . ?
C130 C131 C132 C127 0.8(7) . . . . ?
C128 C127 C132 C131 -1.2(6) . . . . ?
B104 C127 C132 C131 178.6(4) . . . . ?
C38 C37 B79 C43 -113.0(4) . . . . ?
C42 C37 B79 C43 63.5(4) . . . . ?
C38 C37 B79 C55 10.4(5) . . . . ?
C42 C37 B79 C55 -173.1(3) . . . . ?
C38 C37 B79 C49 124.6(4) . . . . ?
C42 C37 B79 C49 -58.9(4) . . . . ?
C44 C43 B79 C37 12.1(4) . . . . ?
C48 C43 B79 C37 -173.0(3) . . . . ?
C44 C43 B79 C55 -112.1(4) . . . . ?
C48 C43 B79 C55 62.9(4) . . . . ?
C44 C43 B79 C49 132.8(4) . . . . ?
C48 C43 B79 C49 -52.2(5) . . . . ?
C60 C55 B79 C37 -128.6(4) . . . . ?
C56 C55 B79 C37 60.0(4) . . . . ?
C60 C55 B79 C43 -7.5(5) . . . . ?
C56 C55 B79 C43 -178.9(3) . . . . ?
C60 C55 B79 C49 113.2(4) . . . . ?
C56 C55 B79 C49 -58.2(4) . . . . ?
C54 C49 B79 C37 -177.0(4) . . . . ?
C50 C49 B79 C37 -1.3(5) . . . . ?
C54 C49 B79 C43 63.5(5) . . . . ?
C50 C49 B79 C43 -120.8(4) . . . . ?
C54 C49 B79 C55 -56.7(5) . . . . ?
C50 C49 B79 C55 119.0(4) . . . . ?
C110 C109 B104 C121 125.9(4) . . . . ?
C114 C109 B104 C121 -60.6(4) . . . . ?
C110 C109 B104 C115 7.5(5) . . . . ?
C114 C109 B104 C115 -179.1(3) . . . . ?
C110 C109 B104 C127 -111.2(4) . . . . ?
C114 C109 B104 C127 62.2(4) . . . . ?
C126 C121 B104 C109 -12.7(5) . . . . ?
C122 C121 B104 C109 173.3(3) . . . . ?
C126 C121 B104 C115 110.5(4) . . . . ?
C122 C121 B104 C115 -63.5(4) . . . . ?
C126 C121 B104 C127 -131.5(3) . . . . ?
C122 C121 B104 C127 54.5(4) . . . . ?
C116 C115 B104 C109 -125.7(4) . . . . ?
C120 C115 B104 C109 57.1(5) . . . . ?
C116 C115 B104 C121 110.8(4) . . . . ?
C120 C115 B104 C121 -66.3(4) . . . . ?
C116 C115 B104 C127 -9.3(5) . . . . ?
C120 C115 B104 C127 173.5(3) . . . . ?
C128 C127 B104 C109 -120.7(4) . . . . ?
C132 C127 B104 C109 59.4(4) . . . . ?
C128 C127 B104 C121 2.8(5) . . . . ?
C132 C127 B104 C121 -177.1(3) . . . . ?
C128 C127 B104 C115 118.1(4) . . . . ?
C132 C127 B104 C115 -61.8(4) . . . . ?
C74 C73 B129 C61 -42.5(5) . . . . ?
C78 C73 B129 C61 144.7(4) . . . . ?
C74 C73 B129 C67 77.4(4) . . . . ?
C78 C73 B129 C67 -95.4(4) . . . . ?
C74 C73 B129 C79 -163.1(3) . . . . ?
C78 C73 B129 C79 24.1(5) . . . . ?
C62 C61 B129 C73 163.4(6) . . . . ?
C66 C61 B129 C73 -17.1(6) . . . . ?
C62 C61 B129 C67 43.6(7) . . . . ?
C66 C61 B129 C67 -136.9(4) . . . . ?
C62 C61 B129 C79 -75.2(7) . . . . ?
C66 C61 B129 C79 104.3(5) . . . . ?
C68 C67 B129 C73 -26.5(5) . . . . ?
C72 C67 B129 C73 156.5(3) . . . . ?
C68 C67 B129 C61 95.8(4) . . . . ?
C72 C67 B129 C61 -81.1(4) . . . . ?
C68 C67 B129 C79 -146.1(4) . . . . ?
C72 C67 B129 C79 36.9(5) . . . . ?
C84 C79 B129 C73 95.0(4) . . . . ?
C80 C79 B129 C73 -81.1(4) . . . . ?
C84 C79 B129 C61 -28.1(5) . . . . ?
C80 C79 B129 C61 155.8(4) . . . . ?
C84 C79 B129 C67 -146.3(4) . . . . ?
C80 C79 B129 C67 37.6(5) . . . . ?
C96 C91 B154 C85 -156.0(4) . . . . ?
C92 C91 B154 C85 32.7(6) . . . . ?
C96 C91 B154 C103 -36.2(5) . . . . ?
C92 C91 B154 C103 152.5(4) . . . . ?
C96 C91 B154 C97 85.5(5) . . . . ?
C92 C91 B154 C97 -85.8(5) . . . . ?
C90 C85 B154 C91 95.3(6) . . . . ?
C86 C85 B154 C91 -84.0(7) . . . . ?
C90 C85 B154 C103 -26.5(6) . . . . ?
C86 C85 B154 C103 154.2(7) . . . . ?
C90 C85 B154 C97 -147.0(5) . . . . ?
C86 C85 B154 C97 33.8(8) . . . . ?
C104 C103 B154 C91 146.9(4) . . . . ?
C108 C103 B154 C91 -39.2(5) . . . . ?
C104 C103 B154 C85 -91.2(5) . . . . ?
C108 C103 B154 C85 82.7(5) . . . . ?
C104 C103 B154 C97 27.5(6) . . . . ?
C108 C103 B154 C97 -158.7(4) . . . . ?
C98 C97 B154 C91 -6.6(5) . . . . ?
C102 C97 B154 C91 170.6(4) . . . . ?
C98 C97 B154 C85 -126.8(5) . . . . ?
C102 C97 B154 C85 50.4(6) . . . . ?
C98 C97 B154 C103 115.1(5) . . . . ?
C102 C97 B154 C103 -67.8(6) . . . . ?
C7 C8 N1 C1 -162.6(3) . . . . ?
C7 C8 N1 C9 72.2(4) . . . . ?
C2 C1 N1 C8 88.3(4) . . . . ?
C2 C1 N1 C9 -146.5(3) . . . . ?
C10 C9 N1 C8 -153.0(3) . . . . ?
C10 C9 N1 C1 81.9(4) . . . . ?
C4 C3 N2 C17 -176.5(3) . . . . ?
C4 C3 N2 C2 62.7(4) . . . . ?
C1 C2 N2 C17 79.9(4) . . . . ?
C1 C2 N2 C3 -159.7(3) . . . . ?
C14 C13 N3 C5 79.5(4) . . . . ?
C14 C13 N3 C4 -157.1(3) . . . . ?
C6 C5 N3 C13 -146.9(3) . . . . ?
C6 C5 N3 C4 88.8(4) . . . . ?
C3 C4 N3 C13 73.2(4) . . . . ?
C3 C4 N3 C5 -163.2(3) . . . . ?
C5 C6 N4 C18 79.1(4) . . . . ?
C5 C6 N4 C7 -160.0(3) . . . . ?
C8 C7 N4 C6 65.9(4) . . . . ?
C8 C7 N4 C18 -171.4(3) . . . . ?
C9 C10 N5 N6 173.5(3) . . . . ?
C11 C10 N5 N6 -4.7(5) . . . . ?
O56 C12 N6 N5 -4.4(5) . . . . ?
N7 C12 N6 N5 175.2(3) . . . . ?
C10 N5 N6 C12 179.6(3) . . . . ?
C13 C14 N8 N9 178.8(3) . . . . ?
C15 C14 N8 N9 2.1(5) . . . . ?
O48 C16 N9 N8 6.1(5) . . . . ?
N10 C16 N9 N8 -171.3(3) . . . . ?
C14 N8 N9 C16 -172.2(3) . . . . ?
C28 C27 N11 C26 -76.8(4) . . . . ?
C28 C27 N11 C19 160.3(3) . . . . ?
C25 C26 N11 C27 145.4(3) . . . . ?
C25 C26 N11 C19 -90.6(4) . . . . ?
C20 C19 N11 C27 -74.5(4) . . . . ?
C20 C19 N11 C26 162.2(3) . . . . ?
C23 C24 N12 C25 -59.5(4) . . . . ?
C23 C24 N12 C36 176.4(3) . . . . ?
C26 C25 N12 C24 159.3(3) . . . . ?
C26 C25 N12 C36 -78.4(4) . . . . ?
C32 C31 N13 C22 -82.8(4) . . . . ?
C32 C31 N13 C23 153.1(3) . . . . ?
C21 C22 N13 C31 143.3(3) . . . . ?
C21 C22 N13 C23 -91.9(4) . . . . ?
C24 C23 N13 C31 -70.8(4) . . . . ?
C24 C23 N13 C22 165.2(3) . . . . ?
C19 C20 N14 C35 174.4(3) . . . . ?
C19 C20 N14 C21 -62.7(4) . . . . ?
C22 C21 N14 C35 -78.9(4) . . . . ?
C22 C21 N14 C20 158.1(3) . . . . ?
C27 C28 N15 N16 -179.8(3) . . . . ?
C29 C28 N15 N16 -2.1(5) . . . . ?
O18 C30 N16 N15 -5.5(5) . . . . ?
N17 C30 N16 N15 174.2(3) . . . . ?
C28 N15 N16 C30 170.1(3) . . . . ?
C33 C32 N18 N19 3.3(5) . . . . ?
C31 C32 N18 N19 -173.5(3) . . . . ?
O26 C34 N19 N18 7.1(6) . . . . ?
N20 C34 N19 N18 -172.2(3) . . . . ?
C32 N18 N19 C34 -178.5(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3B O56 0.97 2.59 3.161(5) 117.6 .
C13 H13B O56 0.97 2.53 3.143(4) 120.9 .
C17 H17B O56 0.96 2.38 2.941(5) 117.1 .
C18 H18B O48 0.96 2.45 3.171(5) 132.0 .
C20 H20A O26 0.97 2.48 3.124(5) 123.9 .
C27 H27A O26 0.97 2.42 3.144(4) 130.9 .
C35 H35B O26 0.96 2.33 3.003(5) 126.6 .
C36 H36A O18 0.96 2.47 3.143(5) 127.1 .
N20 H20C O26 0.86 2.03 2.866(5) 165.5 2_656
N7 H7D O56 1.01(5) 1.86(5) 2.875(5) 176(4) 2_767
N17 H17D O48 0.86 2.16 3.002(4) 164.3 .
N10 H10A O18 0.86 2.11 2.904(4) 153.2 .
C3 H3B O56 0.97 2.59 3.161(5) 117.6 .
C13 H13B O56 0.97 2.53 3.143(4) 120.9 .
C17 H17B O56 0.96 2.38 2.941(5) 117.1 .
C18 H18B O48 0.96 2.45 3.171(5) 132.0 .
C20 H20A O26 0.97 2.48 3.124(5) 123.9 .
C27 H27A O26 0.97 2.42 3.144(4) 130.9 .
C35 H35B O26 0.96 2.33 3.003(5) 126.6 .
C36 H36A O18 0.96 2.47 3.143(5) 127.1 .
N20 H20C O26 0.86 2.03 2.866(5) 165.5 2_656
N7 H7D O56 1.01(5) 1.86(5) 2.875(5) 176(4) 2_767
N10 H10A O18 0.86 2.11 2.904(4) 153.2 .
C3 H3B O56 0.97 2.59 3.161(5) 117.6 .
C13 H13B O56 0.97 2.53 3.143(4) 120.9 .
C17 H17B O56 0.96 2.38 2.941(5) 117.1 .
C18 H18B O48 0.96 2.45 3.171(5) 132.0 .
C20 H20A O26 0.97 2.48 3.124(5) 123.9 .
C27 H27A O26 0.97 2.42 3.144(4) 130.9 .
C35 H35B O26 0.96 2.33 3.003(5) 126.6 .
C36 H36A O18 0.96 2.47 3.143(5) 127.1 .
N17 H17D O48 0.86 2.16 3.002(4) 164.3 .
N20 H20C O26 0.86 2.03 2.866(5) 165.5 2_656
N7 H7D O56 1.01(5) 1.86(5) 2.875(5) 176(4) 2_767
N10 H10A O18 0.86 2.11 2.904(4) 153.2 .
N12 H12C N11 0.835(10) 2.56(5) 3.042(5) 118(4) .
N12 H12C N15 0.835(10) 2.28(3) 3.003(4) 145(4) .
N14 H14C N13 0.837(10) 2.59(5) 2.999(5) 112(4) .
N14 H14C N18 0.837(10) 2.21(3) 2.937(5) 146(5) .
N14 H14C O26 0.837(10) 2.62(5) 3.004(4) 109(4) .
N2 H2C N5 0.848(10) 2.25(4) 3.019(5) 150(6) .
N2 H2C N6 0.848(10) 3.13(4) 3.839(5) 142(6) .
N2 H2C O56 0.848(10) 2.48(6) 2.898(4) 111(5) .
N4 H4C N8 0.832(10) 2.45(4) 3.065(4) 132(5) .
N4 H4C O48 0.832(10) 2.72(5) 3.285(4) 127(5) .
C3 H3B O56 0.97 2.59 3.161(5) 117.6 .
C13 H13B O56 0.97 2.53 3.143(4) 120.9 .
C17 H17B O56 0.96 2.38 2.941(5) 117.1 .
C18 H18B O48 0.96 2.45 3.171(5) 132.0 .
C20 H20A O26 0.97 2.48 3.124(5) 123.9 .
C27 H27A O26 0.97 2.42 3.144(4) 130.9 .
C35 H35B O26 0.96 2.33 3.003(5) 126.6 .
C36 H36A O18 0.96 2.47 3.143(5) 127.1 .
N17 H17D O48 0.86 2.16 3.002(4) 164.3 .
N20 H20C O26 0.86 2.03 2.866(5) 165.5 2_656
N7 H7D O56 1.01(5) 1.86(5) 2.875(5) 176(4) 2_767
N10 H10A O18 0.86 2.11 2.904(4) 153.2 .
N12 H12C N11 0.835(10) 2.56(5) 3.042(5) 118(4) .
N12 H12C N15 0.835(10) 2.28(3) 3.003(4) 145(4) .
N14 H14C N13 0.837(10) 2.59(5) 2.999(5) 112(4) .
N14 H14C N18 0.837(10) 2.21(3) 2.937(5) 146(5) .
N2 H2C N5 0.848(10) 2.25(4) 3.019(5) 150(6) .
N2 H2C N6 0.848(10) 3.13(4) 3.839(5) 142(6) .
N2 H2C O56 0.848(10) 2.48(6) 2.898(4) 111(5) .
N4 H4C N8 0.832(10) 2.45(4) 3.065(4) 132(5) .
N4 H4C O48 0.832(10) 2.72(5) 3.285(4) 127(5) .

_refine_diff_density_max         0.454
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.058



####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1846453'
loop_
_audit_author_name
_audit_author_address
'Jonathan White'
;University of Melbourne
Australia
;
_audit_update_record             
;
2018-05-31 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H37 Cl2 N10 O12.50 Pb'
_chemical_formula_weight         871.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   12.2202(3)
_cell_length_b                   15.0117(3)
_cell_length_c                   18.5855(6)
_cell_angle_alpha                95.581(2)
_cell_angle_beta                 108.614(2)
_cell_angle_gamma                99.640(2)
_cell_volume                     3143.75(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    130.01(10)
_cell_measurement_reflns_used    16286
_cell_measurement_theta_min      3.4040
_cell_measurement_theta_max      37.3480

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_F_000             1724
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.551
_exptl_crystal_size_mid          0.351
_exptl_crystal_size_min          0.322
_exptl_absorpt_coefficient_mu    5.610
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.155
_exptl_absorpt_correction_T_max  0.312
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.575
_oxdiff_exptl_absorpt_empirical_full_max 2.096
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      130.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_reflns_number            21194
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.266
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15154
_reflns_number_gt                14517
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.049(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         15154
_refine_ls_number_parameters     1594
_refine_ls_number_restraints     2323
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0717
_refine_ls_wR_factor_gt          0.0707
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      0.961
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1 C 0.6649(9) 0.6584(8) 0.8120(8) 0.016(2) Uani 1 1 d . U . . .
H1A H 0.627839 0.641115 0.756715 0.020 Uiso 1 1 calc R U . . .
H1B H 0.740160 0.699603 0.822016 0.020 Uiso 1 1 calc R U . . .
O7 O 0.8553(7) 0.7206(6) 0.2823(5) 0.0184(17) Uani 1 1 d . U . . .
C2 C 0.5875(9) 0.7088(7) 0.8426(8) 0.015(2) Uani 1 1 d . U . . .
H2A H 0.626221 0.729124 0.897514 0.017 Uiso 1 1 calc R U . . .
H2B H 0.577859 0.762623 0.818274 0.017 Uiso 1 1 calc R U . . .
C3 C 0.4129(11) 0.6929(8) 0.8793(9) 0.021(2) Uani 1 1 d . U . . .
H3A H 0.328642 0.667585 0.859387 0.025 Uiso 1 1 calc R U . . .
H3B H 0.424598 0.758326 0.878760 0.025 Uiso 1 1 calc R U . . .
C4 C 0.4635(11) 0.6760(8) 0.9620(8) 0.020(2) Uani 1 1 d . U . . .
H4A H 0.547484 0.702602 0.982413 0.025 Uiso 1 1 calc R U . . .
H4B H 0.426013 0.705872 0.993361 0.025 Uiso 1 1 calc R U . . .
C5 C 0.5245(10) 0.5617(8) 1.0383(8) 0.022(2) Uani 1 1 d . U . . .
H5A H 0.495553 0.501541 1.048265 0.027 Uiso 1 1 calc R U . . .
H5B H 0.522841 0.606433 1.079077 0.027 Uiso 1 1 calc R U . . .
C6 C 0.6519(11) 0.5685(9) 1.0429(9) 0.022(2) Uani 1 1 d . U . . .
H6A H 0.683422 0.629072 1.035048 0.027 Uiso 1 1 calc R U . . .
H6B H 0.698882 0.559481 1.093570 0.027 Uiso 1 1 calc R U . . .
C7 C 0.7754(10) 0.5229(8) 0.9709(9) 0.021(2) Uani 1 1 d . U . . .
H7A H 0.790689 0.469193 0.945456 0.025 Uiso 1 1 calc R U . . .
H7B H 0.837933 0.542451 1.020401 0.025 Uiso 1 1 calc R U . . .
C8 C 0.7775(9) 0.5990(8) 0.9225(8) 0.019(2) Uani 1 1 d . U . . .
H8A H 0.766350 0.653661 0.949308 0.023 Uiso 1 1 calc R U . . .
H8B H 0.854485 0.613133 0.916847 0.023 Uiso 1 1 calc R U . . .
C9 C 0.7303(9) 0.5154(8) 0.7958(8) 0.020(2) Uani 1 1 d . U . . .
H9A H 0.795881 0.552457 0.786398 0.024 Uiso 1 1 calc R U . . .
H9B H 0.759666 0.467739 0.823115 0.024 Uiso 1 1 calc R U . . .
C10 C 0.6384(10) 0.4718(7) 0.7202(8) 0.018(2) Uani 1 1 d . U . . .
C11 C 0.6840(12) 0.4361(10) 0.6604(10) 0.035(4) Uani 1 1 d . U . . .
H11A H 0.640548 0.375018 0.637350 0.052 Uiso 1 1 calc R U . . .
H11B H 0.766149 0.435432 0.683645 0.052 Uiso 1 1 calc R U . . .
H11C H 0.674752 0.474800 0.621608 0.052 Uiso 1 1 calc R U . . .
C12 C 0.3286(10) 0.4059(8) 0.6396(8) 0.017(2) Uani 1 1 d . U . . .
C13 C 0.3196(10) 0.5408(7) 0.9592(8) 0.018(3) Uani 1 1 d . U . . .
H13A H 0.268275 0.562213 0.915836 0.022 Uiso 1 1 calc R U . . .
H13B H 0.306685 0.565891 1.005162 0.022 Uiso 1 1 calc R U . . .
C14 C 0.2863(10) 0.4387(7) 0.9480(8) 0.014(2) Uani 1 1 d . U . . .
C15 C 0.1766(10) 0.4016(8) 0.9649(8) 0.019(3) Uani 1 1 d . U . . .
H15A H 0.128252 0.351649 0.925111 0.029 Uiso 1 1 calc R U . . .
H15B H 0.133309 0.449032 0.966689 0.029 Uiso 1 1 calc R U . . .
H15C H 0.198097 0.380292 1.013520 0.029 Uiso 1 1 calc R U . . .
C16 C 0.3843(10) 0.2506(7) 0.8819(8) 0.018(3) Uani 1 1 d . U . . .
C17 C 0.3953(10) 0.6462(8) 0.7492(8) 0.020(2) Uani 1 1 d . U . . .
H17A H 0.319920 0.606950 0.739860 0.031 Uiso 1 1 calc R U . . .
H17B H 0.432322 0.622147 0.715449 0.031 Uiso 1 1 calc R U . . .
H17C H 0.384361 0.706457 0.739857 0.031 Uiso 1 1 calc R U . . .
C18 C 0.6535(13) 0.4083(9) 1.0098(10) 0.027(3) Uani 1 1 d . U . . .
H18A H 0.649505 0.361784 0.969251 0.041 Uiso 1 1 calc R U . . .
H18B H 0.584245 0.394344 1.023901 0.041 Uiso 1 1 calc R U . . .
H18C H 0.722457 0.410545 1.053675 0.041 Uiso 1 1 calc R U . . .
C19 C 0.9208(10) 0.0210(8) 0.6097(8) 0.017(2) Uani 1 1 d . U . . .
H19A H 0.918016 -0.026981 0.569797 0.021 Uiso 1 1 calc R U . . .
H19B H 0.950267 0.079269 0.596981 0.021 Uiso 1 1 calc R U . . .
C20 C 0.7955(10) 0.0183(9) 0.6114(8) 0.020(3) Uani 1 1 d . U . . .
H20A H 0.744246 0.023250 0.560655 0.025 Uiso 1 1 calc R U . . .
H20B H 0.766064 -0.040493 0.623481 0.025 Uiso 1 1 calc R U . . .
C21 C 0.6775(9) 0.0700(8) 0.6814(8) 0.020(2) Uani 1 1 d . U . . .
H21A H 0.613193 0.051761 0.632590 0.023 Uiso 1 1 calc R U . . .
H21B H 0.666202 0.125020 0.707552 0.023 Uiso 1 1 calc R U . . .
C22 C 0.6729(9) -0.0064(8) 0.7304(8) 0.017(2) Uani 1 1 d . U . . .
H22A H 0.595208 -0.020197 0.735012 0.020 Uiso 1 1 calc R U . . .
H22B H 0.685077 -0.061343 0.704665 0.020 Uiso 1 1 calc R U . . .
C23 C 0.7836(10) -0.0623(8) 0.8427(9) 0.023(3) Uani 1 1 d . U . . .
H23A H 0.707945 -0.101716 0.835059 0.028 Uiso 1 1 calc R U . . .
H23B H 0.824624 -0.044697 0.897709 0.028 Uiso 1 1 calc R U . . .
C24 C 0.8560(10) -0.1156(7) 0.8082(9) 0.022(3) Uani 1 1 d . U . . .
H24A H 0.861688 -0.171529 0.829994 0.027 Uiso 1 1 calc R U . . .
H24B H 0.815342 -0.132660 0.753125 0.027 Uiso 1 1 calc R U . . .
C25 C 1.0316(11) -0.1033(8) 0.7720(9) 0.024(2) Uani 1 1 d . U . . .
H25A H 1.020390 -0.168572 0.773170 0.028 Uiso 1 1 calc R U . . .
H25B H 1.115880 -0.077923 0.792107 0.028 Uiso 1 1 calc R U . . .
C26 C 0.9851(11) -0.0892(8) 0.6912(9) 0.022(2) Uani 1 1 d . U . . .
H26A H 0.901547 -0.116985 0.669884 0.026 Uiso 1 1 calc R U . . .
H26B H 1.024712 -0.119745 0.661633 0.026 Uiso 1 1 calc R U . . .
C27 C 1.1238(9) 0.0401(7) 0.6862(8) 0.015(2) Uani 1 1 d . U . . .
H27A H 1.131771 0.013337 0.638929 0.017 Uiso 1 1 calc R U . . .
H27B H 1.176238 0.017640 0.728332 0.017 Uiso 1 1 calc R U . . .
C28 C 1.1628(9) 0.1422(7) 0.6966(7) 0.013(2) Uani 1 1 d . U . . .
C29 C 1.2672(10) 0.1774(8) 0.6763(9) 0.022(3) Uani 1 1 d . U . . .
H29A H 1.243164 0.180082 0.622220 0.033 Uiso 1 1 calc R U . . .
H29B H 1.321793 0.137402 0.688563 0.033 Uiso 1 1 calc R U . . .
H29C H 1.304541 0.237611 0.704873 0.033 Uiso 1 1 calc R U . . .
C30 C 1.0711(9) 0.3333(7) 0.7619(7) 0.013(2) Uani 1 1 d . U . . .
C31 C 0.7248(10) 0.0764(8) 0.8593(8) 0.017(2) Uani 1 1 d . U . . .
H31A H 0.664192 0.037828 0.872301 0.020 Uiso 1 1 calc R U . . .
H31B H 0.688497 0.121181 0.831198 0.020 Uiso 1 1 calc R U . . .
C32 C 0.8166(10) 0.1254(7) 0.9312(8) 0.014(2) Uani 1 1 d . U . . .
C33 C 0.7773(11) 0.1676(9) 0.9924(9) 0.029(3) Uani 1 1 d . U . . .
H33A H 0.785096 0.130293 1.032110 0.043 Uiso 1 1 calc R U . . .
H33B H 0.696141 0.171908 0.970421 0.043 Uiso 1 1 calc R U . . .
H33C H 0.825296 0.227744 1.013904 0.043 Uiso 1 1 calc R U . . .
C34 C 1.1261(10) 0.1819(8) 1.0088(8) 0.016(2) Uani 1 1 d . U . . .
C35 C 0.7979(12) 0.1795(10) 0.6368(10) 0.024(3) Uani 1 1 d . U . . .
H35A H 0.870215 0.193118 0.626050 0.036 Uiso 1 1 calc R U . . .
H35B H 0.796984 0.227526 0.674508 0.036 Uiso 1 1 calc R U . . .
H35C H 0.732131 0.174836 0.590365 0.036 Uiso 1 1 calc R U . . .
C36 C 1.0527(10) -0.0551(9) 0.9037(9) 0.027(3) Uani 1 1 d . U . . .
H36A H 1.013394 -0.033564 0.936994 0.041 Uiso 1 1 calc R U . . .
H36B H 1.125977 -0.012925 0.913171 0.041 Uiso 1 1 calc R U . . .
H36C H 1.068016 -0.114232 0.913448 0.041 Uiso 1 1 calc R U . . .
C37 C 0.2296(10) 0.9779(9) 0.1213(8) 0.025(2) Uani 1 1 d . U . . .
H37A H 0.166350 1.011403 0.109854 0.030 Uiso 1 1 calc R U . . .
H37B H 0.195516 0.914546 0.097736 0.030 Uiso 1 1 calc R U . . .
C38 C 0.3202(11) 1.0171(9) 0.0852(9) 0.022(2) Uani 1 1 d . U . . .
H38A H 0.280347 1.015313 0.030618 0.026 Uiso 1 1 calc R U . . .
H38B H 0.354324 1.080610 0.108357 0.026 Uiso 1 1 calc R U . . .
C39 C 0.5137(10) 1.0176(8) 0.0760(8) 0.019(2) Uani 1 1 d . U . . .
H39A H 0.481836 1.040636 0.028283 0.023 Uiso 1 1 calc R U . . .
H39B H 0.563752 0.976592 0.068115 0.023 Uiso 1 1 calc R U . . .
C40 C 0.5875(11) 1.0976(8) 0.1394(8) 0.020(2) Uani 1 1 d . U . . .
H40A H 0.648580 1.131069 0.123515 0.024 Uiso 1 1 calc R U . . .
H40B H 0.537400 1.138960 0.146509 0.024 Uiso 1 1 calc R U . . .
C41 C 0.6743(10) 1.1437(8) 0.2779(8) 0.023(3) Uani 1 1 d . U . . .
H41A H 0.712068 1.199052 0.265134 0.027 Uiso 1 1 calc R U . . .
H41B H 0.730730 1.128648 0.322668 0.027 Uiso 1 1 calc R U . . .
C43 C 0.3923(11) 1.0919(9) 0.3252(9) 0.027(3) Uani 1 1 d . U . . .
H43A H 0.396877 1.152273 0.351386 0.033 Uiso 1 1 calc R U . . .
H43B H 0.365140 1.047192 0.353375 0.033 Uiso 1 1 calc R U . . .
C44 C 0.3027(11) 1.0777(8) 0.2445(9) 0.027(3) Uani 1 1 d . U . . .
H44A H 0.229427 1.092111 0.247147 0.032 Uiso 1 1 calc R U . . .
H44B H 0.332110 1.119105 0.214680 0.032 Uiso 1 1 calc R U . . .
C45 C 0.1943(10) 0.9246(8) 0.2296(9) 0.024(3) Uani 1 1 d . U . . .
H45A H 0.116890 0.936571 0.203969 0.028 Uiso 1 1 calc R U . . .
H45B H 0.213115 0.942736 0.284448 0.028 Uiso 1 1 calc R U . . .
C46 C 0.1866(9) 0.8223(8) 0.2142(8) 0.018(2) Uani 1 1 d . U . . .
C47 C 0.0832(10) 0.7615(9) 0.2228(9) 0.028(3) Uani 1 1 d . U . . .
H47A H 0.051970 0.711108 0.180976 0.042 Uiso 1 1 calc R U . . .
H47B H 0.023281 0.795670 0.222375 0.042 Uiso 1 1 calc R U . . .
H47C H 0.107710 0.738590 0.270618 0.042 Uiso 1 1 calc R U . . .
C48 C 0.3532(9) 0.6679(8) 0.1768(7) 0.016(2) Uani 1 1 d . U . . .
C49 C 0.7503(9) 1.0352(8) 0.2125(8) 0.019(2) Uani 1 1 d . U . . .
H49A H 0.812083 1.087480 0.217186 0.022 Uiso 1 1 calc R U . . .
H49B H 0.733303 0.997106 0.163411 0.022 Uiso 1 1 calc R U . . .
C50 C 0.7958(10) 0.9813(7) 0.2756(8) 0.015(2) Uani 1 1 d . U . . .
C51 C 0.9198(9) 0.9684(8) 0.2922(8) 0.020(3) Uani 1 1 d . U . . .
H51A H 0.971493 1.011335 0.336521 0.030 Uiso 1 1 calc R U . . .
H51B H 0.943709 0.978552 0.248663 0.030 Uiso 1 1 calc R U . . .
H51C H 0.923723 0.907203 0.301878 0.030 Uiso 1 1 calc R U . . .
C52 C 0.6822(10) 0.8646(8) 0.3994(8) 0.014(2) Uani 1 1 d . U . . .
C53 C 0.3738(12) 0.8741(8) 0.0451(9) 0.028(3) Uani 1 1 d . U . . .
H53A H 0.308316 0.839650 0.055359 0.042 Uiso 1 1 calc R U . . .
H53B H 0.437159 0.841735 0.055675 0.042 Uiso 1 1 calc R U . . .
H53C H 0.349541 0.882064 -0.007898 0.042 Uiso 1 1 calc R U . . .
C54 C 0.5851(11) 1.0779(8) 0.4045(8) 0.023(2) Uani 1 1 d . U . . .
H54A H 0.660166 1.066345 0.404834 0.035 Uiso 1 1 calc R U . . .
H54B H 0.545635 1.029079 0.422859 0.035 Uiso 1 1 calc R U . . .
H54C H 0.597014 1.134731 0.437369 0.035 Uiso 1 1 calc R U . . .
C55 C 0.8600(9) 0.4191(7) 0.3541(8) 0.017(2) Uani 1 1 d . U . . .
H55A H 0.917191 0.402983 0.397857 0.020 Uiso 1 1 calc R U . . .
H55B H 0.831643 0.366553 0.313348 0.020 Uiso 1 1 calc R U . . .
C56 C 0.7587(10) 0.4386(7) 0.3766(8) 0.018(2) Uani 1 1 d . U . . .
H56A H 0.699649 0.452400 0.332506 0.022 Uiso 1 1 calc R U . . .
H56B H 0.722809 0.384543 0.392090 0.022 Uiso 1 1 calc R U . . .
C57 C 0.8512(11) 0.4862(8) 0.5145(8) 0.020(2) Uani 1 1 d . U . . .
H57A H 0.898657 0.442861 0.506829 0.025 Uiso 1 1 calc R U . . .
H57B H 0.789944 0.454924 0.531386 0.025 Uiso 1 1 calc R U . . .
C58 C 0.9291(11) 0.5655(9) 0.5772(8) 0.023(3) Uani 1 1 d . U . . .
H58A H 0.880858 0.606894 0.587250 0.028 Uiso 1 1 calc R U . . .
H58B H 0.963269 0.541807 0.624212 0.028 Uiso 1 1 calc R U . . .
C59 C 1.1225(11) 0.5665(9) 0.5661(9) 0.020(2) Uani 1 1 d . U . . .
H59A H 1.089388 0.502266 0.545307 0.025 Uiso 1 1 calc R U . . .
H59B H 1.164833 0.571074 0.620645 0.025 Uiso 1 1 calc R U . . .
C60 C 1.2086(10) 0.6021(8) 0.5279(8) 0.020(2) Uani 1 1 d . U . . .
H60A H 1.243449 0.665838 0.549778 0.023 Uiso 1 1 calc R U . . .
H60B H 1.271601 0.568384 0.539259 0.023 Uiso 1 1 calc R U . . .
C61 C 1.1306(10) 0.4979(7) 0.4051(8) 0.018(2) Uani 1 1 d . U . . .
H61A H 1.103863 0.457119 0.436299 0.022 Uiso 1 1 calc R U . . .
H61B H 1.202676 0.483350 0.400422 0.022 Uiso 1 1 calc R U . . .
C62 C 1.0381(9) 0.4830(8) 0.3267(8) 0.016(2) Uani 1 1 d . U . . .
H62A H 1.064992 0.524929 0.296363 0.019 Uiso 1 1 calc R U . . .
H62B H 1.029505 0.421224 0.301644 0.019 Uiso 1 1 calc R U . . .
C63 C 0.6876(10) 0.5484(8) 0.4424(8) 0.018(2) Uani 1 1 d . U . . .
H63A H 0.627332 0.495862 0.439760 0.021 Uiso 1 1 calc R U . . .
H63B H 0.705875 0.587983 0.490974 0.021 Uiso 1 1 calc R U . . .
C64 C 0.6402(9) 0.5982(7) 0.3792(8) 0.015(2) Uani 1 1 d . U . . .
C65 C 0.5121(10) 0.6054(9) 0.3594(9) 0.028(3) Uani 1 1 d . U . . .
H65A H 0.503038 0.663825 0.344248 0.042 Uiso 1 1 calc R U . . .
H65B H 0.488535 0.599297 0.403513 0.042 Uiso 1 1 calc R U . . .
H65C H 0.463633 0.557560 0.317759 0.042 Uiso 1 1 calc R U . . .
C66 C 0.7493(10) 0.7200(7) 0.2547(8) 0.017(2) Uani 1 1 d . U . . .
C67 C 1.2385(9) 0.6511(7) 0.4163(8) 0.019(2) Uani 1 1 d . U . . .
H67A H 1.219033 0.629590 0.361884 0.023 Uiso 1 1 calc R U . . .
H67B H 1.317251 0.642044 0.442598 0.023 Uiso 1 1 calc R U . . .
C68 C 1.2406(9) 0.7525(7) 0.4273(8) 0.016(2) Uani 1 1 d . U . . .
C69 C 1.3418(10) 0.8106(9) 0.4141(9) 0.029(3) Uani 1 1 d . U . . .
H69A H 1.320450 0.866304 0.398717 0.044 Uiso 1 1 calc R U . . .
H69B H 1.361229 0.778051 0.374322 0.044 Uiso 1 1 calc R U . . .
H69C H 1.408988 0.824773 0.460741 0.044 Uiso 1 1 calc R U . . .
C70 C 1.0710(10) 0.9043(7) 0.4689(8) 0.017(2) Uani 1 1 d . U . . .
C71 C 1.0714(13) 0.7070(9) 0.6038(9) 0.028(3) Uani 1 1 d . U . . .
H71A H 1.009874 0.741064 0.595656 0.042 Uiso 1 1 calc R U . . .
H71B H 1.134726 0.739004 0.589989 0.042 Uiso 1 1 calc R U . . .
H71C H 1.100399 0.700174 0.656962 0.042 Uiso 1 1 calc R U . . .
C72 C 0.8461(10) 0.5045(8) 0.2490(8) 0.019(2) Uani 1 1 d . U . . .
H72A H 0.840605 0.451412 0.213739 0.028 Uiso 1 1 calc R U . . .
H72B H 0.881133 0.558282 0.233726 0.028 Uiso 1 1 calc R U . . .
H72C H 0.768466 0.509132 0.248557 0.028 Uiso 1 1 calc R U . . .
N1 N 0.6868(8) 0.5749(6) 0.8464(7) 0.0159(18) Uani 1 1 d . U . . .
N2 N 0.4695(8) 0.6509(6) 0.8284(7) 0.0153(17) Uani 1 1 d . U . . .
N3 N 0.4445(8) 0.5757(6) 0.9664(7) 0.0170(18) Uani 1 1 d . U . . .
N4 N 0.6603(8) 0.4980(6) 0.9832(7) 0.0182(18) Uani 1 1 d . U . . .
N5 N 0.5293(8) 0.4674(6) 0.7145(6) 0.0176(19) Uani 1 1 d . U . . .
N6 N 0.4446(8) 0.4268(6) 0.6438(7) 0.019(2) Uani 1 1 d . U . . .
H6 H 0.464264 0.415251 0.603893 0.022 Uiso 1 1 calc R U . . .
N7 N 0.2506(9) 0.3734(7) 0.5689(7) 0.024(2) Uani 1 1 d . U . . .
H7C H 0.176457 0.358841 0.561994 0.028 Uiso 1 1 calc R U . . .
H7D H 0.274695 0.366974 0.530317 0.028 Uiso 1 1 calc R U . . .
N8 N 0.3496(8) 0.3946(6) 0.9236(6) 0.0153(19) Uani 1 1 d . U . . .
N9 N 0.3190(8) 0.3001(6) 0.9124(6) 0.014(2) Uani 1 1 d . U . . .
H9 H 0.260924 0.272765 0.924193 0.017 Uiso 1 1 calc R U . . .
N10 N 0.3598(9) 0.1609(6) 0.8844(7) 0.025(3) Uani 1 1 d . U . . .
H10A H 0.394766 0.124624 0.865504 0.030 Uiso 1 1 calc R U . . .
H10B H 0.309065 0.139595 0.904875 0.030 Uiso 1 1 calc R U . . .
N11 N 1.0016(8) 0.0087(6) 0.6831(6) 0.0140(17) Uani 1 1 d . U . . .
N12 N 0.9767(8) -0.0621(6) 0.8226(7) 0.0166(18) Uani 1 1 d . U . . .
N13 N 0.7637(8) 0.0198(6) 0.8084(7) 0.0159(18) Uani 1 1 d . U . . .
N14 N 0.7892(7) 0.0905(6) 0.6670(6) 0.0150(17) Uani 1 1 d . U . . .
N15 N 1.1022(8) 0.1906(6) 0.7222(6) 0.0139(19) Uani 1 1 d . U . . .
N16 N 1.1338(8) 0.2847(6) 0.7305(6) 0.016(2) Uani 1 1 d . U . . .
H16 H 1.190073 0.311134 0.716611 0.019 Uiso 1 1 calc R U . . .
N17 N 1.0962(9) 0.4249(6) 0.7586(7) 0.024(3) Uani 1 1 d . U . . .
H17D H 1.058062 0.460962 0.774501 0.029 Uiso 1 1 calc R U . . .
H17E H 1.150095 0.446273 0.740602 0.029 Uiso 1 1 calc R U . . .
N18 N 0.9244(8) 0.1263(7) 0.9378(6) 0.0172(19) Uani 1 1 d . U . . .
N19 N 1.0113(8) 0.1664(7) 1.0059(7) 0.025(3) Uani 1 1 d . U . . .
H19 H 0.993987 0.181577 1.046162 0.030 Uiso 1 1 calc R U . . .
N20 N 1.2043(9) 0.2112(7) 1.0803(7) 0.024(2) Uani 1 1 d . U . . .
H20C H 1.278832 0.221537 1.087850 0.028 Uiso 1 1 calc R U . . .
H20D H 1.179870 0.219540 1.118499 0.028 Uiso 1 1 calc R U . . .
N21 N 0.2796(8) 0.9824(6) 0.2057(7) 0.0196(18) Uani 1 1 d . U . . .
N22 N 0.4150(8) 0.9661(7) 0.0955(7) 0.0196(19) Uani 1 1 d . U . . .
N23 N 0.6428(8) 1.0683(7) 0.2127(6) 0.0161(17) Uani 1 1 d . U . . .
N24 N 0.5129(8) 1.0834(7) 0.3262(7) 0.0184(19) Uani 1 1 d . U . . .
N25 N 0.7260(8) 0.9525(6) 0.3089(6) 0.0152(18) Uani 1 1 d . U . . .
N26 N 0.7636(8) 0.9029(7) 0.3680(6) 0.020(2) Uani 1 1 d . U . . .
H26 H 0.835454 0.896163 0.384610 0.024 Uiso 1 1 calc R U . . .
N27 N 0.7265(8) 0.8250(6) 0.4597(6) 0.020(2) Uani 1 1 d . U . . .
H27C H 0.680671 0.797972 0.481344 0.024 Uiso 1 1 calc R U . . .
H27D H 0.800990 0.826289 0.477155 0.024 Uiso 1 1 calc R U . . .
N28 N 0.2718(8) 0.7961(6) 0.1972(7) 0.020(2) Uani 1 1 d . U . . .
N29 N 0.2590(8) 0.7010(6) 0.1822(7) 0.021(2) Uani 1 1 d . U . . .
H29 H 0.193349 0.664701 0.176533 0.025 Uiso 1 1 calc R U . . .
N30 N 0.3322(9) 0.5766(6) 0.1582(7) 0.024(3) Uani 1 1 d . U . . .
H30A H 0.388274 0.550254 0.155312 0.029 Uiso 1 1 calc R U . . .
H30B H 0.262589 0.544469 0.149016 0.029 Uiso 1 1 calc R U . . .
N31 N 0.7955(8) 0.5164(6) 0.4405(7) 0.0143(17) Uani 1 1 d . U . . .
N32 N 0.9201(8) 0.4964(7) 0.3274(6) 0.0161(18) Uani 1 1 d . U . . .
N33 N 1.1556(7) 0.5946(6) 0.4439(6) 0.0156(17) Uani 1 1 d . U . . .
N34 N 1.0243(9) 0.6162(7) 0.5559(7) 0.0186(18) Uani 1 1 d . U . . .
N36 N 0.6697(8) 0.6796(6) 0.2856(6) 0.0141(18) Uani 1 1 d . U . . .
H36 H 0.596797 0.683536 0.268246 0.017 Uiso 1 1 calc R U . . .
N37 N 0.7024(8) 0.7579(6) 0.1927(6) 0.018(2) Uani 1 1 d . U . . .
H37C H 0.747022 0.784396 0.169992 0.021 Uiso 1 1 calc R U . . .
H37D H 0.627606 0.755795 0.175517 0.021 Uiso 1 1 calc R U . . .
N38 N 1.1581(7) 0.7795(6) 0.4445(6) 0.0149(19) Uani 1 1 d . U . . .
N39 N 1.1644(8) 0.8728(6) 0.4562(6) 0.019(2) Uani 1 1 d . U . . .
H39 H 1.225248 0.910545 0.455680 0.023 Uiso 1 1 calc R U . . .
N40 N 1.0930(9) 0.9946(6) 0.4894(7) 0.025(2) Uani 1 1 d . U . . .
H40C H 1.040191 1.020279 0.498997 0.030 Uiso 1 1 calc R U . . .
H40D H 1.159975 1.027383 0.493084 0.030 Uiso 1 1 calc R U . . .
O1 O 0.2992(7) 0.4168(6) 0.6981(6) 0.0196(17) Uani 1 1 d . U . . .
O2 O 0.4548(7) 0.2880(5) 0.8541(6) 0.0219(19) Uani 1 1 d . U . . .
O3 O 0.9956(7) 0.2987(5) 0.7868(6) 0.0204(18) Uani 1 1 d . U . . .
O4 O 1.1531(7) 0.1684(5) 0.9521(5) 0.0175(16) Uani 1 1 d . U . . .
O5 O 0.4522(7) 0.7179(5) 0.1907(6) 0.024(2) Uani 1 1 d . U . . .
O6 O 0.5755(6) 0.8652(6) 0.3714(6) 0.0197(17) Uani 1 1 d . U . . .
N35 N 0.7093(8) 0.6332(6) 0.3443(7) 0.0148(18) Uani 1 1 d . U . . .
O8 O 0.9781(7) 0.8527(5) 0.4623(6) 0.025(2) Uani 1 1 d . U . . .
O9 O 0.1145(8) 0.6345(7) 0.7851(7) 0.034(2) Uani 1 1 d . U . . .
O10 O 0.0270(7) 0.5567(5) 0.8612(6) 0.026(2) Uani 1 1 d . U . . .
O11 O 0.1484(8) 0.7025(6) 0.9107(7) 0.040(3) Uani 1 1 d . U . . .
O12 O -0.0378(8) 0.6864(7) 0.8191(8) 0.045(3) Uani 1 1 d . U . . .
O13 O 0.9722(8) 0.4008(8) 0.0298(6) 0.038(2) Uani 1 1 d . U . . .
O14 O 0.9522(7) 0.3740(6) 0.1453(5) 0.033(2) Uani 1 1 d . U . . .
O15 O 1.0390(8) 0.5228(6) 0.1352(6) 0.048(3) Uani 1 1 d . U . . .
O16 O 1.1414(6) 0.4037(6) 0.1364(5) 0.036(2) Uani 1 1 d . U . . .
O17 O 0.4324(8) 0.3421(7) 0.0934(6) 0.034(2) Uani 1 1 d . U . . .
O18 O 0.4178(9) 0.3242(8) 0.2126(7) 0.049(3) Uani 1 1 d . U . . .
O19 O 0.6001(8) 0.3319(6) 0.1944(7) 0.038(3) Uani 1 1 d . U . . .
O20 O 0.5228(8) 0.4635(6) 0.1954(7) 0.036(2) Uani 1 1 d . U . . .
O21 O 0.4608(10) 0.4317(7) 0.4903(7) 0.056(3) Uani 1 1 d . U . . .
O22 O 0.4560(13) 0.3459(8) 0.3787(8) 0.090(4) Uani 1 1 d . U . . .
O23 O 0.5412(11) 0.2994(8) 0.4874(9) 0.094(4) Uani 1 1 d . U . . .
O24 O 0.3467(10) 0.2869(7) 0.4527(8) 0.078(4) Uani 1 1 d . U . . .
O25 O 0.3346(8) 0.9546(7) 0.8643(7) 0.034(2) Uani 1 1 d . U . . .
O26 O 0.4892(9) 0.9032(7) 0.8375(8) 0.045(2) Uani 1 1 d . U . . .
O27 O 0.4179(7) 1.0248(6) 0.7816(6) 0.027(2) Uani 1 1 d . U . . .
O28 O 0.3020(8) 0.8751(6) 0.7423(7) 0.040(3) Uani 1 1 d . U . . .
O29 O 0.5949(8) 0.7685(6) 0.6602(6) 0.033(2) Uani 1 1 d . U . . .
O30 O 0.5507(8) 0.7296(8) 0.5266(7) 0.042(2) Uani 1 1 d . U . . .
O31 O 0.5755(13) 0.6180(7) 0.6063(7) 0.066(4) Uani 1 1 d . U . . .
O32 O 0.7399(10) 0.7308(10) 0.6123(8) 0.063(4) Uani 1 1 d . U . . .
O33 O 0.0198(8) 0.2392(8) 0.5533(7) 0.046(3) Uani 1 1 d . U . . .
O34 O 0.0156(9) 0.2667(7) 0.4308(7) 0.039(3) Uani 1 1 d . U . . .
O35 O -0.0794(9) 0.1247(6) 0.4466(7) 0.042(3) Uani 1 1 d . U . . .
O36 O -0.1560(8) 0.2540(6) 0.4625(7) 0.035(3) Uani 1 1 d . U . . .
O37 O 0.8435(9) 0.8285(7) 0.9905(6) 0.037(2) Uani 1 1 d . U . . .
O38 O 0.6974(10) 0.8548(11) 1.0403(9) 0.073(4) Uani 1 1 d . U . . .
O39 O 0.8810(10) 0.8597(10) 1.1235(7) 0.063(3) Uani 1 1 d . U . . .
O40 O 0.8468(18) 0.9710(8) 1.0499(10) 0.107(6) Uani 1 1 d . U . . .
O41 O 0.2177(11) 0.1048(9) 0.4149(9) 0.096(5) Uani 1 1 d . . . . .
O42 O 0.3790(7) 0.0021(6) 0.5363(6) 0.043(2) Uani 1 1 d . . . . .
O43 O 0.4772(8) 0.1897(7) 0.6005(6) 0.036(3) Uani 1 1 d . . . . .
O44 O 0.5924(7) 0.2604(6) 0.7620(6) 0.030(2) Uani 1 1 d . . . . .
O45 O 0.3868(8) 0.8525(7) 0.6153(7) 0.038(3) Uani 1 1 d . . . . .
O46 O 0.0600(8) 0.7479(8) 0.0381(7) 0.042(3) Uani 1 1 d . . . . .
O47 O 0.2280(16) 0.3460(14) 0.2836(13) 0.159(8) Uani 1 1 d . . . . .
O48 O 0.0022(17) 0.2007(13) 0.1624(11) 0.046(4) Uani 0.567(18) 1 d . U P A 1
O48A O 0.001(2) 0.1227(15) 0.1464(13) 0.043(4) Uani 0.433(18) 1 d . U P A 2
O49 O 0.0934(11) 0.1999(7) 0.3095(7) 0.063(3) Uani 1 1 d . . . . .
O50 O 0.8365(7) 0.3231(6) 0.8608(5) 0.028(2) Uani 1 1 d . . . . .
Cl1 Cl 0.0625(2) 0.6458(2) 0.8435(2) 0.0238(8) Uani 1 1 d . U . . .
Cl2 Cl 1.0242(2) 0.4256(2) 0.11073(18) 0.0264(6) Uani 1 1 d . U . . .
Cl3 Cl 0.4936(3) 0.3647(2) 0.1743(2) 0.0226(7) Uani 1 1 d . U . . .
Cl4 Cl 0.4480(3) 0.3396(2) 0.4520(2) 0.0441(9) Uani 1 1 d . U . . .
Cl5 Cl 0.3861(2) 0.93959(19) 0.8064(2) 0.0241(8) Uani 1 1 d . U . . .
Cl6 Cl 0.6158(3) 0.7111(2) 0.6018(2) 0.0221(7) Uani 1 1 d . U . . .
Cl7 Cl 0.8178(3) 0.8787(2) 1.0502(2) 0.0238(7) Uani 1 1 d . U . . .
Cl8 Cl -0.0509(2) 0.2201(2) 0.4728(2) 0.0197(7) Uani 1 1 d . U . . .
Pb1 Pb 0.48997(3) 0.48639(2) 0.85364(2) 0.01141(11) Uani 1 1 d . U . . .
Pb2 Pb 0.96216(3) 0.10409(2) 0.79709(2) 0.01164(11) Uani 1 1 d . U . . .
Pb3 Pb 0.49091(3) 0.93370(2) 0.23833(2) 0.01408(11) Uani 1 1 d . U . . .
Pb4 Pb 0.94540(3) 0.64744(2) 0.41386(2) 0.01263(11) Uani 1 1 d . U . . .
C42 C 0.5673(10) 1.1618(7) 0.2980(8) 0.020(2) Uani 1 1 d . U . . .
H42A H 0.591553 1.215720 0.337201 0.024 Uiso 1 1 calc R U . . .
H42B H 0.509085 1.174151 0.252683 0.024 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.486(16) . ?
C1 C2 1.514(15) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
O7 C66 1.230(14) . ?
O7 Pb4 2.758(9) . ?
C2 N2 1.481(12) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N2 1.488(15) . ?
C3 C4 1.53(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N3 1.499(14) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N3 1.441(18) . ?
C5 C6 1.518(16) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N4 1.497(16) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N4 1.489(14) . ?
C7 C8 1.523(18) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N1 1.459(17) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.493(18) . ?
C9 N1 1.509(15) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N5 1.294(14) . ?
C10 C11 1.488(18) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 O1 1.255(15) . ?
C12 N7 1.339(17) . ?
C12 N6 1.375(14) . ?
C13 N3 1.487(14) . ?
C13 C14 1.494(14) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N8 1.257(14) . ?
C14 C15 1.503(14) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O2 1.225(13) . ?
C16 N10 1.338(15) . ?
C16 N9 1.384(14) . ?
C17 N2 1.450(17) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 N4 1.478(17) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 N11 1.455(17) . ?
C19 C20 1.536(15) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N14 1.452(15) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N14 1.462(13) . ?
C21 C22 1.536(18) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 N13 1.485(16) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 N13 1.463(16) . ?
C23 C24 1.528(16) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N12 1.484(13) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 N12 1.465(16) . ?
C25 C26 1.48(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N11 1.478(14) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 N11 1.470(13) . ?
C27 C28 1.501(14) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 N15 1.282(14) . ?
C28 C29 1.472(14) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 O3 1.222(13) . ?
C30 N16 1.360(13) . ?
C30 N17 1.369(14) . ?
C31 N13 1.452(15) . ?
C31 C32 1.470(17) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N18 1.281(14) . ?
C32 C33 1.496(16) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 O4 1.209(15) . ?
C34 N20 1.344(17) . ?
C34 N19 1.366(14) . ?
C35 N14 1.499(17) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 N12 1.479(18) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 N21 1.480(18) . ?
C37 C38 1.536(18) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 N22 1.466(16) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 N22 1.485(15) . ?
C39 C40 1.527(17) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 N23 1.460(18) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 N23 1.479(15) . ?
C41 C42 1.528(15) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C43 N24 1.495(14) . ?
C43 C44 1.52(2) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 N21 1.477(14) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 N21 1.451(15) . ?
C45 C46 1.516(15) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 N28 1.289(14) . ?
C46 C47 1.493(15) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 O5 1.246(12) . ?
C48 N30 1.340(14) . ?
C48 N29 1.356(14) . ?
C49 N23 1.482(14) . ?
C49 C50 1.502(18) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 N25 1.250(14) . ?
C50 C51 1.497(14) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 O6 1.242(14) . ?
C52 N27 1.322(17) . ?
C52 N26 1.380(14) . ?
C53 N22 1.501(15) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 N24 1.460(17) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 N32 1.479(14) . ?
C55 C56 1.491(15) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 N31 1.479(15) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 N31 1.479(18) . ?
C57 C58 1.524(18) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 N34 1.464(15) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 N34 1.488(16) . ?
C59 C60 1.501(17) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 N33 1.472(17) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 N33 1.493(13) . ?
C61 C62 1.500(17) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 N32 1.493(13) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.468(18) . ?
C63 N31 1.487(14) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 N35 1.295(14) . ?
C64 C65 1.514(15) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 N37 1.341(17) . ?
C66 N36 1.367(14) . ?
C67 N33 1.461(14) . ?
C67 C68 1.511(15) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 N38 1.264(14) . ?
C68 C69 1.492(14) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 O8 1.226(13) . ?
C70 N40 1.329(14) . ?
C70 N39 1.383(14) . ?
C71 N34 1.468(15) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 N32 1.480(16) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
N1 Pb1 2.596(8) . ?
N2 Pb1 2.596(10) . ?
N3 Pb1 2.636(10) . ?
N4 Pb1 2.599(11) . ?
N5 N6 1.390(15) . ?
N5 Pb1 2.774(10) . ?
N6 H6 0.8600 . ?
N7 H7C 0.8600 . ?
N7 H7D 0.8600 . ?
N8 N9 1.382(12) . ?
N8 Pb1 2.740(9) . ?
N9 H9 0.8600 . ?
N10 H10A 0.8600 . ?
N10 H10B 0.8600 . ?
N11 Pb2 2.658(10) . ?
N12 Pb2 2.609(10) . ?
N13 Pb2 2.623(8) . ?
N14 Pb2 2.618(11) . ?
N15 N16 1.380(12) . ?
N15 Pb2 2.770(9) . ?
N16 H16 0.8600 . ?
N17 H17D 0.8600 . ?
N17 H17E 0.8600 . ?
N18 N19 1.369(15) . ?
N18 Pb2 2.795(10) . ?
N19 H19 0.8600 . ?
N20 H20C 0.8600 . ?
N20 H20D 0.8600 . ?
N21 Pb3 2.700(9) . ?
N22 Pb3 2.640(12) . ?
N23 Pb3 2.692(9) . ?
N24 C42 1.477(14) . ?
N24 Pb3 2.568(10) . ?
N25 N26 1.387(15) . ?
N25 Pb3 2.703(9) . ?
N26 H26 0.8600 . ?
N27 H27C 0.8600 . ?
N27 H27D 0.8600 . ?
N28 N29 1.400(12) . ?
N28 Pb3 2.925(8) . ?
N29 H29 0.8600 . ?
N30 H30A 0.8600 . ?
N30 H30B 0.8600 . ?
N31 Pb4 2.651(9) . ?
N32 Pb4 2.560(10) . ?
N33 Pb4 2.718(9) . ?
N34 Pb4 2.624(12) . ?
N36 N35 1.354(15) . ?
N36 H36 0.8600 . ?
N37 H37C 0.8600 . ?
N37 H37D 0.8600 . ?
N38 N39 1.382(12) . ?
N38 Pb4 2.850(8) . ?
N39 H39 0.8600 . ?
N40 H40C 0.8600 . ?
N40 H40D 0.8600 . ?
O1 Pb1 3.029(9) . ?
O2 Pb1 2.939(8) . ?
O3 Pb2 2.916(8) . ?
O4 Pb2 3.015(9) . ?
O5 Pb3 3.189(8) . ?
O6 Pb3 2.732(10) . ?
N35 Pb4 2.720(9) . ?
O8 Pb4 3.047(8) . ?
O9 Cl1 1.432(11) . ?
O10 Cl1 1.439(9) . ?
O11 Cl1 1.430(11) . ?
O12 Cl1 1.424(10) . ?
O13 Cl2 1.416(11) . ?
O14 Cl2 1.420(8) . ?
O15 Cl2 1.448(8) . ?
O16 Cl2 1.463(8) . ?
O17 Cl3 1.426(11) . ?
O18 Cl3 1.432(10) . ?
O19 Cl3 1.420(10) . ?
O20 Cl3 1.449(10) . ?
O21 Cl4 1.452(11) . ?
O22 Cl4 1.408(12) . ?
O23 Cl4 1.386(14) . ?
O24 Cl4 1.357(10) . ?
O25 Cl5 1.428(10) . ?
O26 Cl5 1.431(11) . ?
O27 Cl5 1.436(9) . ?
O28 Cl5 1.440(10) . ?
O29 Cl6 1.433(10) . ?
O30 Cl6 1.450(11) . ?
O31 Cl6 1.421(10) . ?
O32 Cl6 1.441(11) . ?
O33 Cl8 1.441(11) . ?
O34 Cl8 1.442(10) . ?
O35 Cl8 1.414(10) . ?
O36 Cl8 1.422(9) . ?
O37 Cl7 1.427(10) . ?
O38 Cl7 1.402(11) . ?
O39 Cl7 1.417(13) . ?
O40 Cl7 1.373(12) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 113.7(10) . . ?
N1 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C66 O7 Pb4 121.4(8) . . ?
N2 C2 C1 112.3(9) . . ?
N2 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
N2 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
N2 C3 C4 112.0(10) . . ?
N2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N3 C4 C3 111.5(10) . . ?
N3 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
N3 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
N3 C5 C6 115.7(11) . . ?
N3 C5 H5A 108.3 . . ?
C6 C5 H5A 108.3 . . ?
N3 C5 H5B 108.3 . . ?
C6 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
N4 C6 C5 110.6(10) . . ?
N4 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
N4 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N4 C7 C8 112.4(10) . . ?
N4 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N4 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
N1 C8 C7 112.8(9) . . ?
N1 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 N1 114.1(9) . . ?
C10 C9 H9A 108.7 . . ?
N1 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
N1 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
N5 C10 C11 127.4(12) . . ?
N5 C10 C9 117.1(11) . . ?
C11 C10 C9 115.5(10) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C12 N7 123.1(11) . . ?
O1 C12 N6 121.8(12) . . ?
N7 C12 N6 115.0(11) . . ?
N3 C13 C14 113.2(9) . . ?
N3 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
N3 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.8 . . ?
N8 C14 C13 117.2(9) . . ?
N8 C14 C15 128.0(10) . . ?
C13 C14 C15 114.7(9) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 N10 125.3(11) . . ?
O2 C16 N9 121.1(10) . . ?
N10 C16 N9 113.6(10) . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N11 C19 C20 112.0(10) . . ?
N11 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
N11 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
N14 C20 C19 113.5(9) . . ?
N14 C20 H20A 108.9 . . ?
C19 C20 H20A 108.9 . . ?
N14 C20 H20B 108.9 . . ?
C19 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
N14 C21 C22 112.7(10) . . ?
N14 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
N14 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
N13 C22 C21 112.0(9) . . ?
N13 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 . . ?
N13 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
N13 C23 C24 112.3(11) . . ?
N13 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
N13 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
N12 C24 C23 112.5(9) . . ?
N12 C24 H24A 109.1 . . ?
C23 C24 H24A 109.1 . . ?
N12 C24 H24B 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
N12 C25 C26 114.5(11) . . ?
N12 C25 H25A 108.6 . . ?
C26 C25 H25A 108.6 . . ?
N12 C25 H25B 108.6 . . ?
C26 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 N11 112.7(11) . . ?
C25 C26 H26A 109.1 . . ?
N11 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
N11 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
N11 C27 C28 114.2(9) . . ?
N11 C27 H27A 108.7 . . ?
C28 C27 H27A 108.7 . . ?
N11 C27 H27B 108.7 . . ?
C28 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
N15 C28 C29 126.1(10) . . ?
N15 C28 C27 117.0(9) . . ?
C29 C28 C27 116.9(9) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O3 C30 N16 123.9(10) . . ?
O3 C30 N17 123.1(10) . . ?
N16 C30 N17 112.9(9) . . ?
N13 C31 C32 116.2(9) . . ?
N13 C31 H31A 108.2 . . ?
C32 C31 H31A 108.2 . . ?
N13 C31 H31B 108.2 . . ?
C32 C31 H31B 108.2 . . ?
H31A C31 H31B 107.4 . . ?
N18 C32 C31 117.5(10) . . ?
N18 C32 C33 124.8(12) . . ?
C31 C32 C33 117.7(10) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O4 C34 N20 124.2(11) . . ?
O4 C34 N19 122.4(13) . . ?
N20 C34 N19 113.4(11) . . ?
N14 C35 H35A 109.5 . . ?
N14 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N14 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N12 C36 H36A 109.5 . . ?
N12 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N12 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N21 C37 C38 113.8(10) . . ?
N21 C37 H37A 108.8 . . ?
C38 C37 H37A 108.8 . . ?
N21 C37 H37B 108.8 . . ?
C38 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
N22 C38 C37 112.2(12) . . ?
N22 C38 H38A 109.2 . . ?
C37 C38 H38A 109.2 . . ?
N22 C38 H38B 109.2 . . ?
C37 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
N22 C39 C40 111.6(10) . . ?
N22 C39 H39A 109.3 . . ?
C40 C39 H39A 109.3 . . ?
N22 C39 H39B 109.3 . . ?
C40 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
N23 C40 C39 112.8(10) . . ?
N23 C40 H40A 109.0 . . ?
C39 C40 H40A 109.0 . . ?
N23 C40 H40B 109.0 . . ?
C39 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
N23 C41 C42 112.8(9) . . ?
N23 C41 H41A 109.0 . . ?
C42 C41 H41A 109.0 . . ?
N23 C41 H41B 109.0 . . ?
C42 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
N24 C43 C44 113.2(10) . . ?
N24 C43 H43A 108.9 . . ?
C44 C43 H43A 108.9 . . ?
N24 C43 H43B 108.9 . . ?
C44 C43 H43B 108.9 . . ?
H43A C43 H43B 107.8 . . ?
N21 C44 C43 111.2(11) . . ?
N21 C44 H44A 109.4 . . ?
C43 C44 H44A 109.4 . . ?
N21 C44 H44B 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
N21 C45 C46 116.5(10) . . ?
N21 C45 H45A 108.2 . . ?
C46 C45 H45A 108.2 . . ?
N21 C45 H45B 108.2 . . ?
C46 C45 H45B 108.2 . . ?
H45A C45 H45B 107.3 . . ?
N28 C46 C47 126.1(11) . . ?
N28 C46 C45 117.0(9) . . ?
C47 C46 C45 116.9(9) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O5 C48 N30 122.8(10) . . ?
O5 C48 N29 122.8(10) . . ?
N30 C48 N29 114.4(9) . . ?
N23 C49 C50 114.4(10) . . ?
N23 C49 H49A 108.7 . . ?
C50 C49 H49A 108.7 . . ?
N23 C49 H49B 108.7 . . ?
C50 C49 H49B 108.7 . . ?
H49A C49 H49B 107.6 . . ?
N25 C50 C51 127.1(12) . . ?
N25 C50 C49 116.4(10) . . ?
C51 C50 C49 116.6(10) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O6 C52 N27 123.2(11) . . ?
O6 C52 N26 122.1(12) . . ?
N27 C52 N26 114.7(10) . . ?
N22 C53 H53A 109.5 . . ?
N22 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N22 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N24 C54 H54A 109.5 . . ?
N24 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N24 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N32 C55 C56 114.1(9) . . ?
N32 C55 H55A 108.7 . . ?
C56 C55 H55A 108.7 . . ?
N32 C55 H55B 108.7 . . ?
C56 C55 H55B 108.7 . . ?
H55A C55 H55B 107.6 . . ?
N31 C56 C55 112.1(9) . . ?
N31 C56 H56A 109.2 . . ?
C55 C56 H56A 109.2 . . ?
N31 C56 H56B 109.2 . . ?
C55 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
N31 C57 C58 112.7(10) . . ?
N31 C57 H57A 109.1 . . ?
C58 C57 H57A 109.1 . . ?
N31 C57 H57B 109.1 . . ?
C58 C57 H57B 109.1 . . ?
H57A C57 H57B 107.8 . . ?
N34 C58 C57 112.3(11) . . ?
N34 C58 H58A 109.1 . . ?
C57 C58 H58A 109.1 . . ?
N34 C58 H58B 109.1 . . ?
C57 C58 H58B 109.1 . . ?
H58A C58 H58B 107.9 . . ?
N34 C59 C60 113.8(11) . . ?
N34 C59 H59A 108.8 . . ?
C60 C59 H59A 108.8 . . ?
N34 C59 H59B 108.8 . . ?
C60 C59 H59B 108.8 . . ?
H59A C59 H59B 107.7 . . ?
N33 C60 C59 113.9(10) . . ?
N33 C60 H60A 108.8 . . ?
C59 C60 H60A 108.8 . . ?
N33 C60 H60B 108.8 . . ?
C59 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
N33 C61 C62 111.2(10) . . ?
N33 C61 H61A 109.4 . . ?
C62 C61 H61A 109.4 . . ?
N33 C61 H61B 109.4 . . ?
C62 C61 H61B 109.4 . . ?
H61A C61 H61B 108.0 . . ?
N32 C62 C61 114.1(10) . . ?
N32 C62 H62A 108.7 . . ?
C61 C62 H62A 108.7 . . ?
N32 C62 H62B 108.7 . . ?
C61 C62 H62B 108.7 . . ?
H62A C62 H62B 107.6 . . ?
C64 C63 N31 113.1(10) . . ?
C64 C63 H63A 109.0 . . ?
N31 C63 H63A 109.0 . . ?
C64 C63 H63B 109.0 . . ?
N31 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
N35 C64 C63 118.8(10) . . ?
N35 C64 C65 124.2(12) . . ?
C63 C64 C65 117.0(10) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O7 C66 N37 123.4(11) . . ?
O7 C66 N36 121.8(13) . . ?
N37 C66 N36 114.8(10) . . ?
N33 C67 C68 115.4(9) . . ?
N33 C67 H67A 108.4 . . ?
C68 C67 H67A 108.4 . . ?
N33 C67 H67B 108.4 . . ?
C68 C67 H67B 108.4 . . ?
H67A C67 H67B 107.5 . . ?
N38 C68 C69 126.9(11) . . ?
N38 C68 C67 118.7(9) . . ?
C69 C68 C67 114.4(9) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O8 C70 N40 124.2(11) . . ?
O8 C70 N39 122.3(10) . . ?
N40 C70 N39 113.5(9) . . ?
N34 C71 H71A 109.5 . . ?
N34 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N34 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N32 C72 H72A 109.5 . . ?
N32 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N32 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C8 N1 C1 110.7(9) . . ?
C8 N1 C9 108.1(9) . . ?
C1 N1 C9 108.9(10) . . ?
C8 N1 Pb1 110.8(7) . . ?
C1 N1 Pb1 108.8(6) . . ?
C9 N1 Pb1 109.6(6) . . ?
C17 N2 C2 109.8(9) . . ?
C17 N2 C3 108.2(9) . . ?
C2 N2 C3 109.2(9) . . ?
C17 N2 Pb1 108.8(7) . . ?
C2 N2 Pb1 110.0(7) . . ?
C3 N2 Pb1 110.8(7) . . ?
C5 N3 C13 111.1(10) . . ?
C5 N3 C4 109.2(10) . . ?
C13 N3 C4 109.5(9) . . ?
C5 N3 Pb1 108.2(7) . . ?
C13 N3 Pb1 109.0(7) . . ?
C4 N3 Pb1 109.8(7) . . ?
C18 N4 C7 108.2(10) . . ?
C18 N4 C6 109.4(11) . . ?
C7 N4 C6 110.1(9) . . ?
C18 N4 Pb1 109.8(8) . . ?
C7 N4 Pb1 109.0(8) . . ?
C6 N4 Pb1 110.3(8) . . ?
C10 N5 N6 116.5(10) . . ?
C10 N5 Pb1 114.9(9) . . ?
N6 N5 Pb1 125.4(6) . . ?
C12 N6 N5 118.0(10) . . ?
C12 N6 H6 121.0 . . ?
N5 N6 H6 121.0 . . ?
C12 N7 H7C 120.0 . . ?
C12 N7 H7D 120.0 . . ?
H7C N7 H7D 120.0 . . ?
C14 N8 N9 117.7(9) . . ?
C14 N8 Pb1 117.0(7) . . ?
N9 N8 Pb1 122.3(6) . . ?
C16 N9 N8 118.4(8) . . ?
C16 N9 H9 120.8 . . ?
N8 N9 H9 120.8 . . ?
C16 N10 H10A 120.0 . . ?
C16 N10 H10B 120.0 . . ?
H10A N10 H10B 120.0 . . ?
C19 N11 C27 109.2(9) . . ?
C19 N11 C26 110.4(10) . . ?
C27 N11 C26 107.9(9) . . ?
C19 N11 Pb2 109.5(6) . . ?
C27 N11 Pb2 110.2(7) . . ?
C26 N11 Pb2 109.6(7) . . ?
C25 N12 C36 109.4(10) . . ?
C25 N12 C24 111.0(9) . . ?
C36 N12 C24 111.3(10) . . ?
C25 N12 Pb2 109.3(7) . . ?
C36 N12 Pb2 107.1(7) . . ?
C24 N12 Pb2 108.6(7) . . ?
C31 N13 C23 106.7(10) . . ?
C31 N13 C22 111.2(9) . . ?
C23 N13 C22 109.8(9) . . ?
C31 N13 Pb2 111.3(6) . . ?
C23 N13 Pb2 108.8(6) . . ?
C22 N13 Pb2 109.0(7) . . ?
C20 N14 C21 110.7(9) . . ?
C20 N14 C35 109.7(11) . . ?
C21 N14 C35 108.7(9) . . ?
C20 N14 Pb2 109.4(8) . . ?
C21 N14 Pb2 108.3(8) . . ?
C35 N14 Pb2 110.0(7) . . ?
C28 N15 N16 118.4(9) . . ?
C28 N15 Pb2 116.5(7) . . ?
N16 N15 Pb2 122.5(6) . . ?
C30 N16 N15 116.3(8) . . ?
C30 N16 H16 121.8 . . ?
N15 N16 H16 121.8 . . ?
C30 N17 H17D 120.0 . . ?
C30 N17 H17E 120.0 . . ?
H17D N17 H17E 120.0 . . ?
C32 N18 N19 118.8(10) . . ?
C32 N18 Pb2 113.8(9) . . ?
N19 N18 Pb2 123.6(6) . . ?
N18 N19 C34 118.7(11) . . ?
N18 N19 H19 120.7 . . ?
C34 N19 H19 120.7 . . ?
C34 N20 H20C 120.0 . . ?
C34 N20 H20D 120.0 . . ?
H20C N20 H20D 120.0 . . ?
C45 N21 C44 109.8(9) . . ?
C45 N21 C37 108.1(9) . . ?
C44 N21 C37 109.9(11) . . ?
C45 N21 Pb3 114.4(7) . . ?
C44 N21 Pb3 106.7(7) . . ?
C37 N21 Pb3 107.8(7) . . ?
C38 N22 C39 110.4(10) . . ?
C38 N22 C53 112.2(10) . . ?
C39 N22 C53 107.4(10) . . ?
C38 N22 Pb3 110.2(9) . . ?
C39 N22 Pb3 110.5(8) . . ?
C53 N22 Pb3 106.0(9) . . ?
C40 N23 C41 111.3(10) . . ?
C40 N23 C49 110.3(10) . . ?
C41 N23 C49 109.4(9) . . ?
C40 N23 Pb3 110.4(6) . . ?
C41 N23 Pb3 106.0(7) . . ?
C49 N23 Pb3 109.4(7) . . ?
C54 N24 C42 110.9(10) . . ?
C54 N24 C43 108.9(10) . . ?
C42 N24 C43 110.6(10) . . ?
C54 N24 Pb3 108.8(7) . . ?
C42 N24 Pb3 109.9(7) . . ?
C43 N24 Pb3 107.6(7) . . ?
C50 N25 N26 118.8(9) . . ?
C50 N25 Pb3 119.9(9) . . ?
N26 N25 Pb3 117.9(6) . . ?
C52 N26 N25 118.1(9) . . ?
C52 N26 H26 121.0 . . ?
N25 N26 H26 121.0 . . ?
C52 N27 H27C 120.0 . . ?
C52 N27 H27D 120.0 . . ?
H27C N27 H27D 120.0 . . ?
C46 N28 N29 114.5(9) . . ?
C46 N28 Pb3 116.1(7) . . ?
N29 N28 Pb3 126.7(6) . . ?
C48 N29 N28 117.9(8) . . ?
C48 N29 H29 121.0 . . ?
N28 N29 H29 121.0 . . ?
C48 N30 H30A 120.0 . . ?
C48 N30 H30B 120.0 . . ?
H30A N30 H30B 120.0 . . ?
C56 N31 C57 110.1(9) . . ?
C56 N31 C63 107.6(9) . . ?
C57 N31 C63 108.9(9) . . ?
C56 N31 Pb4 108.3(7) . . ?
C57 N31 Pb4 110.8(6) . . ?
C63 N31 Pb4 111.0(7) . . ?
C72 N32 C55 109.5(9) . . ?
C72 N32 C62 109.3(9) . . ?
C55 N32 C62 111.2(9) . . ?
C72 N32 Pb4 106.8(7) . . ?
C55 N32 Pb4 110.5(7) . . ?
C62 N32 Pb4 109.4(6) . . ?
C67 N33 C60 108.5(9) . . ?
C67 N33 C61 109.0(9) . . ?
C60 N33 C61 111.1(10) . . ?
C67 N33 Pb4 113.2(7) . . ?
C60 N33 Pb4 107.5(6) . . ?
C61 N33 Pb4 107.4(6) . . ?
C58 N34 C71 110.3(10) . . ?
C58 N34 C59 111.1(10) . . ?
C71 N34 C59 108.5(11) . . ?
C58 N34 Pb4 111.1(8) . . ?
C71 N34 Pb4 105.4(9) . . ?
C59 N34 Pb4 110.3(8) . . ?
N35 N36 C66 117.9(9) . . ?
N35 N36 H36 121.0 . . ?
C66 N36 H36 121.0 . . ?
C66 N37 H37C 120.0 . . ?
C66 N37 H37D 120.0 . . ?
H37C N37 H37D 120.0 . . ?
C68 N38 N39 117.3(8) . . ?
C68 N38 Pb4 117.1(7) . . ?
N39 N38 Pb4 123.1(6) . . ?
C70 N39 N38 118.8(8) . . ?
C70 N39 H39 120.6 . . ?
N38 N39 H39 120.6 . . ?
C70 N40 H40C 120.0 . . ?
C70 N40 H40D 120.0 . . ?
H40C N40 H40D 120.0 . . ?
C12 O1 Pb1 119.0(7) . . ?
C16 O2 Pb1 120.0(7) . . ?
C30 O3 Pb2 119.5(7) . . ?
C34 O4 Pb2 119.6(8) . . ?
C48 O5 Pb3 120.0(7) . . ?
C52 O6 Pb3 120.6(8) . . ?
C64 N35 N36 121.0(9) . . ?
C64 N35 Pb4 117.4(8) . . ?
N36 N35 Pb4 119.9(6) . . ?
C70 O8 Pb4 120.0(7) . . ?
O12 Cl1 O11 108.9(7) . . ?
O12 Cl1 O9 112.0(8) . . ?
O11 Cl1 O9 109.3(6) . . ?
O12 Cl1 O10 109.2(6) . . ?
O11 Cl1 O10 109.5(7) . . ?
O9 Cl1 O10 107.8(6) . . ?
O13 Cl2 O14 108.5(6) . . ?
O13 Cl2 O15 111.9(7) . . ?
O14 Cl2 O15 110.6(5) . . ?
O13 Cl2 O16 109.7(5) . . ?
O14 Cl2 O16 108.7(5) . . ?
O15 Cl2 O16 107.3(5) . . ?
O19 Cl3 O17 110.3(7) . . ?
O19 Cl3 O18 110.5(7) . . ?
O17 Cl3 O18 108.3(6) . . ?
O19 Cl3 O20 108.5(6) . . ?
O17 Cl3 O20 108.6(7) . . ?
O18 Cl3 O20 110.6(7) . . ?
O24 Cl4 O23 108.3(9) . . ?
O24 Cl4 O22 115.6(8) . . ?
O23 Cl4 O22 103.7(9) . . ?
O24 Cl4 O21 108.8(6) . . ?
O23 Cl4 O21 112.6(8) . . ?
O22 Cl4 O21 107.8(7) . . ?
O25 Cl5 O26 109.1(8) . . ?
O25 Cl5 O27 109.5(6) . . ?
O26 Cl5 O27 109.7(6) . . ?
O25 Cl5 O28 109.2(6) . . ?
O26 Cl5 O28 109.4(7) . . ?
O27 Cl5 O28 109.9(7) . . ?
O31 Cl6 O29 108.8(7) . . ?
O31 Cl6 O32 111.5(9) . . ?
O29 Cl6 O32 109.4(7) . . ?
O31 Cl6 O30 108.9(7) . . ?
O29 Cl6 O30 109.6(7) . . ?
O32 Cl6 O30 108.6(7) . . ?
O40 Cl7 O38 108.5(11) . . ?
O40 Cl7 O39 108.8(11) . . ?
O38 Cl7 O39 107.0(9) . . ?
O40 Cl7 O37 110.2(7) . . ?
O38 Cl7 O37 110.8(7) . . ?
O39 Cl7 O37 111.4(7) . . ?
O35 Cl8 O36 110.1(6) . . ?
O35 Cl8 O33 109.9(7) . . ?
O36 Cl8 O33 109.0(7) . . ?
O35 Cl8 O34 110.2(7) . . ?
O36 Cl8 O34 109.2(7) . . ?
O33 Cl8 O34 108.4(6) . . ?
N2 Pb1 N1 70.5(3) . . ?
N2 Pb1 N4 108.5(3) . . ?
N1 Pb1 N4 70.0(3) . . ?
N2 Pb1 N3 69.5(3) . . ?
N1 Pb1 N3 108.2(3) . . ?
N4 Pb1 N3 69.9(3) . . ?
N2 Pb1 N8 119.1(3) . . ?
N1 Pb1 N8 155.1(3) . . ?
N4 Pb1 N8 85.1(3) . . ?
N3 Pb1 N8 60.3(3) . . ?
N2 Pb1 N5 84.8(3) . . ?
N1 Pb1 N5 61.2(3) . . ?
N4 Pb1 N5 121.2(3) . . ?
N3 Pb1 N5 154.3(3) . . ?
N8 Pb1 N5 138.4(3) . . ?
N2 Pb1 O2 166.0(3) . . ?
N1 Pb1 O2 119.6(3) . . ?
N4 Pb1 O2 84.9(3) . . ?
N3 Pb1 O2 112.9(3) . . ?
N8 Pb1 O2 56.4(2) . . ?
N5 Pb1 O2 91.9(3) . . ?
N2 Pb1 O1 87.5(3) . . ?
N1 Pb1 O1 113.9(3) . . ?
N4 Pb1 O1 163.7(3) . . ?
N3 Pb1 O1 120.9(3) . . ?
N8 Pb1 O1 90.2(3) . . ?
N5 Pb1 O1 55.1(2) . . ?
O2 Pb1 O1 79.5(3) . . ?
N12 Pb2 N14 107.1(3) . . ?
N12 Pb2 N13 70.2(3) . . ?
N14 Pb2 N13 70.2(3) . . ?
N12 Pb2 N11 68.9(3) . . ?
N14 Pb2 N11 69.2(3) . . ?
N13 Pb2 N11 108.3(3) . . ?
N12 Pb2 N15 118.9(3) . . ?
N14 Pb2 N15 84.8(3) . . ?
N13 Pb2 N15 155.0(3) . . ?
N11 Pb2 N15 60.2(3) . . ?
N12 Pb2 N18 84.8(3) . . ?
N14 Pb2 N18 121.1(3) . . ?
N13 Pb2 N18 60.1(3) . . ?
N11 Pb2 N18 153.7(3) . . ?
N15 Pb2 N18 139.7(3) . . ?
N12 Pb2 O3 168.6(3) . . ?
N14 Pb2 O3 83.1(3) . . ?
N13 Pb2 O3 119.0(3) . . ?
N11 Pb2 O3 111.5(3) . . ?
N15 Pb2 O3 55.8(2) . . ?
N18 Pb2 O3 94.4(3) . . ?
N12 Pb2 O4 86.7(3) . . ?
N14 Pb2 O4 165.6(3) . . ?
N13 Pb2 O4 112.1(3) . . ?
N11 Pb2 O4 121.2(3) . . ?
N15 Pb2 O4 92.2(3) . . ?
N18 Pb2 O4 54.8(2) . . ?
O3 Pb2 O4 83.6(2) . . ?
N24 Pb3 N22 106.7(3) . . ?
N24 Pb3 N23 70.3(3) . . ?
N22 Pb3 N23 68.0(3) . . ?
N24 Pb3 N21 70.5(3) . . ?
N22 Pb3 N21 69.2(3) . . ?
N23 Pb3 N21 108.1(3) . . ?
N24 Pb3 N25 85.7(3) . . ?
N22 Pb3 N25 118.1(3) . . ?
N23 Pb3 N25 60.1(3) . . ?
N21 Pb3 N25 156.2(3) . . ?
N24 Pb3 O6 85.6(3) . . ?
N22 Pb3 O6 167.5(3) . . ?
N23 Pb3 O6 115.9(3) . . ?
N21 Pb3 O6 118.3(3) . . ?
N25 Pb3 O6 59.6(3) . . ?
N24 Pb3 N28 118.2(3) . . ?
N22 Pb3 N28 86.9(3) . . ?
N23 Pb3 N28 154.9(3) . . ?
N21 Pb3 N28 58.8(3) . . ?
N25 Pb3 N28 140.0(3) . . ?
O6 Pb3 N28 88.9(3) . . ?
N24 Pb3 O5 156.4(3) . . ?
N22 Pb3 O5 94.8(3) . . ?
N23 Pb3 O5 128.6(2) . . ?
N21 Pb3 O5 109.7(2) . . ?
N25 Pb3 O5 92.7(2) . . ?
O6 Pb3 O5 73.4(3) . . ?
N28 Pb3 O5 52.1(2) . . ?
N32 Pb4 N34 106.1(3) . . ?
N32 Pb4 N31 69.8(3) . . ?
N34 Pb4 N31 68.4(3) . . ?
N32 Pb4 N35 86.5(3) . . ?
N34 Pb4 N35 119.0(3) . . ?
N31 Pb4 N35 60.9(3) . . ?
N32 Pb4 N33 69.7(3) . . ?
N34 Pb4 N33 69.1(3) . . ?
N31 Pb4 N33 107.8(3) . . ?
N35 Pb4 N33 156.2(3) . . ?
N32 Pb4 O7 88.0(3) . . ?
N34 Pb4 O7 165.6(3) . . ?
N31 Pb4 O7 115.6(3) . . ?
N35 Pb4 O7 58.0(3) . . ?
N33 Pb4 O7 119.8(3) . . ?
N32 Pb4 N38 116.9(3) . . ?
N34 Pb4 N38 89.1(3) . . ?
N31 Pb4 N38 157.4(3) . . ?
N35 Pb4 N38 137.9(3) . . ?
N33 Pb4 N38 59.6(3) . . ?
O7 Pb4 N38 86.7(3) . . ?
N32 Pb4 O8 158.8(3) . . ?
N34 Pb4 O8 93.7(3) . . ?
N31 Pb4 O8 126.3(3) . . ?
N35 Pb4 O8 90.5(2) . . ?
N33 Pb4 O8 111.9(2) . . ?
O7 Pb4 O8 72.7(3) . . ?
N38 Pb4 O8 54.7(2) . . ?
N24 C42 C41 111.9(10) . . ?
N24 C42 H42A 109.2 . . ?
C41 C42 H42A 109.2 . . ?
N24 C42 H42B 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?

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 C1 C2 N2 -59.5(14) . . . . ?
N2 C3 C4 N3 -60.7(12) . . . . ?
N3 C5 C6 N4 -60.5(14) . . . . ?
N4 C7 C8 N1 -59.5(14) . . . . ?
N1 C9 C10 N5 -18.8(16) . . . . ?
N1 C9 C10 C11 162.7(11) . . . . ?
N3 C13 C14 N8 -20.6(18) . . . . ?
N3 C13 C14 C15 161.8(11) . . . . ?
N11 C19 C20 N14 61.7(14) . . . . ?
N14 C21 C22 N13 63.0(13) . . . . ?
N13 C23 C24 N12 63.0(15) . . . . ?
N12 C25 C26 N11 60.2(13) . . . . ?
N11 C27 C28 N15 18.5(18) . . . . ?
N11 C27 C28 C29 -161.4(11) . . . . ?
N13 C31 C32 N18 10.8(17) . . . . ?
N13 C31 C32 C33 -167.0(11) . . . . ?
N21 C37 C38 N22 62.3(14) . . . . ?
N22 C39 C40 N23 61.3(13) . . . . ?
N24 C43 C44 N21 66.7(14) . . . . ?
N21 C45 C46 N28 14.8(18) . . . . ?
N21 C45 C46 C47 -167.3(12) . . . . ?
N23 C49 C50 N25 16.0(15) . . . . ?
N23 C49 C50 C51 -163.6(9) . . . . ?
N32 C55 C56 N31 -60.3(15) . . . . ?
N31 C57 C58 N34 -58.8(14) . . . . ?
N34 C59 C60 N33 -61.3(14) . . . . ?
N33 C61 C62 N32 -63.6(13) . . . . ?
N31 C63 C64 N35 -20.4(15) . . . . ?
N31 C63 C64 C65 159.8(10) . . . . ?
Pb4 O7 C66 N37 177.3(8) . . . . ?
Pb4 O7 C66 N36 -3.0(16) . . . . ?
N33 C67 C68 N38 -13.6(18) . . . . ?
N33 C67 C68 C69 167.9(11) . . . . ?
C7 C8 N1 C1 160.8(9) . . . . ?
C7 C8 N1 C9 -80.0(12) . . . . ?
C7 C8 N1 Pb1 40.1(11) . . . . ?
C2 C1 N1 C8 -79.0(11) . . . . ?
C2 C1 N1 C9 162.4(9) . . . . ?
C2 C1 N1 Pb1 43.0(11) . . . . ?
C10 C9 N1 C8 169.7(10) . . . . ?
C10 C9 N1 C1 -70.0(12) . . . . ?
C10 C9 N1 Pb1 48.9(12) . . . . ?
C1 C2 N2 C17 -78.6(13) . . . . ?
C1 C2 N2 C3 162.9(11) . . . . ?
C1 C2 N2 Pb1 41.1(13) . . . . ?
C4 C3 N2 C17 163.4(9) . . . . ?
C4 C3 N2 C2 -77.1(12) . . . . ?
C4 C3 N2 Pb1 44.2(11) . . . . ?
C6 C5 N3 C13 162.9(10) . . . . ?
C6 C5 N3 C4 -76.2(12) . . . . ?
C6 C5 N3 Pb1 43.2(11) . . . . ?
C14 C13 N3 C5 -70.2(14) . . . . ?
C14 C13 N3 C4 169.1(11) . . . . ?
C14 C13 N3 Pb1 49.0(13) . . . . ?
C3 C4 N3 C5 161.3(10) . . . . ?
C3 C4 N3 C13 -76.8(13) . . . . ?
C3 C4 N3 Pb1 42.9(11) . . . . ?
C8 C7 N4 C18 163.7(11) . . . . ?
C8 C7 N4 C6 -76.8(14) . . . . ?
C8 C7 N4 Pb1 44.4(11) . . . . ?
C5 C6 N4 C18 -79.2(14) . . . . ?
C5 C6 N4 C7 162.1(11) . . . . ?
C5 C6 N4 Pb1 41.7(12) . . . . ?
C11 C10 N5 N6 -2(2) . . . . ?
C9 C10 N5 N6 179.8(10) . . . . ?
C11 C10 N5 Pb1 159.0(11) . . . . ?
C9 C10 N5 Pb1 -19.3(14) . . . . ?
O1 C12 N6 N5 -4.7(18) . . . . ?
N7 C12 N6 N5 175.3(10) . . . . ?
C10 N5 N6 C12 168.4(11) . . . . ?
Pb1 N5 N6 C12 9.8(15) . . . . ?
C13 C14 N8 N9 -179.5(11) . . . . ?
C15 C14 N8 N9 -2(2) . . . . ?
C13 C14 N8 Pb1 -18.5(16) . . . . ?
C15 C14 N8 Pb1 158.7(11) . . . . ?
O2 C16 N9 N8 -11.3(19) . . . . ?
N10 C16 N9 N8 170.3(12) . . . . ?
C14 N8 N9 C16 176.8(12) . . . . ?
Pb1 N8 N9 C16 16.9(15) . . . . ?
C20 C19 N11 C27 -162.4(9) . . . . ?
C20 C19 N11 C26 79.1(11) . . . . ?
C20 C19 N11 Pb2 -41.6(10) . . . . ?
C28 C27 N11 C19 73.0(13) . . . . ?
C28 C27 N11 C26 -166.9(11) . . . . ?
C28 C27 N11 Pb2 -47.3(12) . . . . ?
C25 C26 N11 C19 -159.9(9) . . . . ?
C25 C26 N11 C27 80.7(12) . . . . ?
C25 C26 N11 Pb2 -39.3(11) . . . . ?
C26 C25 N12 C36 -162.5(10) . . . . ?
C26 C25 N12 C24 74.3(13) . . . . ?
C26 C25 N12 Pb2 -45.5(11) . . . . ?
C23 C24 N12 C25 -164.2(12) . . . . ?
C23 C24 N12 C36 73.7(14) . . . . ?
C23 C24 N12 Pb2 -44.0(14) . . . . ?
C32 C31 N13 C23 75.1(12) . . . . ?
C32 C31 N13 C22 -165.2(10) . . . . ?
C32 C31 N13 Pb2 -43.4(13) . . . . ?
C24 C23 N13 C31 -164.4(10) . . . . ?
C24 C23 N13 C22 75.0(12) . . . . ?
C24 C23 N13 Pb2 -44.2(12) . . . . ?
C21 C22 N13 C31 81.4(11) . . . . ?
C21 C22 N13 C23 -160.8(9) . . . . ?
C21 C22 N13 Pb2 -41.7(10) . . . . ?
C19 C20 N14 C21 -164.2(12) . . . . ?
C19 C20 N14 C35 75.9(14) . . . . ?
C19 C20 N14 Pb2 -44.9(13) . . . . ?
C22 C21 N14 C20 73.4(14) . . . . ?
C22 C21 N14 C35 -166.0(11) . . . . ?
C22 C21 N14 Pb2 -46.5(11) . . . . ?
C29 C28 N15 N16 2(2) . . . . ?
C27 C28 N15 N16 -178.3(11) . . . . ?
C29 C28 N15 Pb2 -160.6(11) . . . . ?
C27 C28 N15 Pb2 19.5(15) . . . . ?
O3 C30 N16 N15 4.8(18) . . . . ?
N17 C30 N16 N15 -171.6(11) . . . . ?
C28 N15 N16 C30 -176.5(12) . . . . ?
Pb2 N15 N16 C30 -15.3(14) . . . . ?
C31 C32 N18 N19 -175.9(11) . . . . ?
C33 C32 N18 N19 1.7(19) . . . . ?
C31 C32 N18 Pb2 25.4(13) . . . . ?
C33 C32 N18 Pb2 -157.0(10) . . . . ?
C32 N18 N19 C34 -168.6(11) . . . . ?
Pb2 N18 N19 C34 -12.1(16) . . . . ?
O4 C34 N19 N18 6(2) . . . . ?
N20 C34 N19 N18 -172.4(11) . . . . ?
C46 C45 N21 C44 -163.0(12) . . . . ?
C46 C45 N21 C37 77.1(13) . . . . ?
C46 C45 N21 Pb3 -43.0(14) . . . . ?
C43 C44 N21 C45 82.0(12) . . . . ?
C43 C44 N21 C37 -159.2(10) . . . . ?
C43 C44 N21 Pb3 -42.5(11) . . . . ?
C38 C37 N21 C45 -166.4(10) . . . . ?
C38 C37 N21 C44 73.7(12) . . . . ?
C38 C37 N21 Pb3 -42.2(12) . . . . ?
C37 C38 N22 C39 -167.2(11) . . . . ?
C37 C38 N22 C53 73.0(15) . . . . ?
C37 C38 N22 Pb3 -44.8(12) . . . . ?
C40 C39 N22 C38 75.9(14) . . . . ?
C40 C39 N22 C53 -161.6(11) . . . . ?
C40 C39 N22 Pb3 -46.3(12) . . . . ?
C39 C40 N23 C41 -158.5(9) . . . . ?
C39 C40 N23 C49 79.9(11) . . . . ?
C39 C40 N23 Pb3 -41.1(11) . . . . ?
C42 C41 N23 C40 75.9(13) . . . . ?
C42 C41 N23 C49 -162.0(11) . . . . ?
C42 C41 N23 Pb3 -44.2(12) . . . . ?
C50 C49 N23 C40 -164.9(10) . . . . ?
C50 C49 N23 C41 72.4(12) . . . . ?
C50 C49 N23 Pb3 -43.3(11) . . . . ?
C44 C43 N24 C54 -167.7(10) . . . . ?
C44 C43 N24 C42 70.2(13) . . . . ?
C44 C43 N24 Pb3 -49.8(12) . . . . ?
C51 C50 N25 N26 -0.1(17) . . . . ?
C49 C50 N25 N26 -179.6(10) . . . . ?
C51 C50 N25 Pb3 -158.7(9) . . . . ?
C49 C50 N25 Pb3 21.7(13) . . . . ?
O6 C52 N26 N25 7.6(17) . . . . ?
N27 C52 N26 N25 -174.5(10) . . . . ?
C50 N25 N26 C52 -174.2(10) . . . . ?
Pb3 N25 N26 C52 -15.1(13) . . . . ?
C47 C46 N28 N29 3(2) . . . . ?
C45 C46 N28 N29 -178.9(11) . . . . ?
C47 C46 N28 Pb3 -159.3(11) . . . . ?
C45 C46 N28 Pb3 18.4(15) . . . . ?
O5 C48 N29 N28 6(2) . . . . ?
N30 C48 N29 N28 -176.4(11) . . . . ?
C46 N28 N29 C48 -169.0(12) . . . . ?
Pb3 N28 N29 C48 -8.5(16) . . . . ?
C55 C56 N31 C57 -78.6(12) . . . . ?
C55 C56 N31 C63 162.8(10) . . . . ?
C55 C56 N31 Pb4 42.7(12) . . . . ?
C58 C57 N31 C56 159.4(9) . . . . ?
C58 C57 N31 C63 -82.8(11) . . . . ?
C58 C57 N31 Pb4 39.6(11) . . . . ?
C64 C63 N31 C56 -73.3(12) . . . . ?
C64 C63 N31 C57 167.4(9) . . . . ?
C64 C63 N31 Pb4 45.1(11) . . . . ?
C56 C55 N32 C72 -74.9(12) . . . . ?
C56 C55 N32 C62 164.2(10) . . . . ?
C56 C55 N32 Pb4 42.5(12) . . . . ?
C61 C62 N32 C72 165.1(9) . . . . ?
C61 C62 N32 C55 -73.9(12) . . . . ?
C61 C62 N32 Pb4 48.4(11) . . . . ?
C68 C67 N33 C60 -79.2(13) . . . . ?
C68 C67 N33 C61 159.6(11) . . . . ?
C68 C67 N33 Pb4 40.0(13) . . . . ?
C59 C60 N33 C67 165.9(10) . . . . ?
C59 C60 N33 C61 -74.3(12) . . . . ?
C59 C60 N33 Pb4 43.1(11) . . . . ?
C62 C61 N33 C67 -82.1(11) . . . . ?
C62 C61 N33 C60 158.3(9) . . . . ?
C62 C61 N33 Pb4 40.9(11) . . . . ?
C57 C58 N34 C71 161.2(12) . . . . ?
C57 C58 N34 C59 -78.4(14) . . . . ?
C57 C58 N34 Pb4 44.7(12) . . . . ?
C60 C59 N34 C58 166.0(11) . . . . ?
C60 C59 N34 C71 -72.6(14) . . . . ?
C60 C59 N34 Pb4 42.3(12) . . . . ?
O7 C66 N36 N35 -5.2(17) . . . . ?
N37 C66 N36 N35 174.5(10) . . . . ?
C69 C68 N38 N39 -4(2) . . . . ?
C67 C68 N38 N39 178.3(11) . . . . ?
C69 C68 N38 Pb4 159.2(11) . . . . ?
C67 C68 N38 Pb4 -19.0(16) . . . . ?
O8 C70 N39 N38 -8(2) . . . . ?
N40 C70 N39 N38 171.6(11) . . . . ?
C68 N38 N39 C70 174.8(12) . . . . ?
Pb4 N38 N39 C70 13.2(15) . . . . ?
N7 C12 O1 Pb1 178.3(9) . . . . ?
N6 C12 O1 Pb1 -1.7(15) . . . . ?
N10 C16 O2 Pb1 179.0(11) . . . . ?
N9 C16 O2 Pb1 0.9(17) . . . . ?
N16 C30 O3 Pb2 7.2(16) . . . . ?
N17 C30 O3 Pb2 -176.8(10) . . . . ?
N20 C34 O4 Pb2 -179.5(9) . . . . ?
N19 C34 O4 Pb2 2.0(16) . . . . ?
N30 C48 O5 Pb3 -178.5(10) . . . . ?
N29 C48 O5 Pb3 -1.0(17) . . . . ?
N27 C52 O6 Pb3 -173.7(8) . . . . ?
N26 C52 O6 Pb3 4.0(15) . . . . ?
C63 C64 N35 N36 179.8(10) . . . . ?
C65 C64 N35 N36 -0.3(17) . . . . ?
C63 C64 N35 Pb4 -14.9(13) . . . . ?
C65 C64 N35 Pb4 164.9(9) . . . . ?
C66 N36 N35 C64 175.7(10) . . . . ?
C66 N36 N35 Pb4 10.8(12) . . . . ?
N40 C70 O8 Pb4 179.7(10) . . . . ?
N39 C70 O8 Pb4 -1.1(17) . . . . ?
C54 N24 C42 C41 74.3(13) . . . . ?
C43 N24 C42 C41 -164.8(10) . . . . ?
Pb3 N24 C42 C41 -46.1(12) . . . . ?
N23 C41 C42 N24 64.9(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1A N5 0.97 2.61 3.120(15) 113.0 .
C1 H1A O31 0.97 2.63 3.583(19) 166.1 .
C2 H2B O26 0.97 2.57 3.335(15) 135.5 .
C3 H3A O9 0.97 2.48 3.420(16) 164.3 .
C3 H3B O26 0.97 2.47 3.375(16) 156.1 .
C4 H4A O38 0.97 2.57 3.393(18) 142.8 .
C5 H5A N8 0.97 2.61 3.108(15) 112.2 .
C8 H8A O37 0.97 2.59 3.419(15) 144.1 .
C9 H9A O12 0.97 2.48 3.373(15) 152.9 1_655
C9 H9B O50 0.97 2.58 3.524(16) 165.0 .
C11 H11C O31 0.96 2.64 3.34(2) 130.0 .
C13 H13A Cl1 0.97 2.99 3.871(14) 151.8 .
C15 H15A O3 0.96 2.53 3.379(16) 148.1 1_455
C15 H15C O16 0.96 2.60 3.349(16) 135.1 1_456
C18 H18B O17 0.96 2.64 3.575(17) 164.9 1_556
C19 H19B N15 0.97 2.67 3.144(14) 110.9 .
C21 H21B O44 0.97 2.60 3.557(15) 168.8 .
C22 H22B O29 0.97 2.55 3.362(14) 141.6 1_545
C23 H23B N18 0.97 2.57 3.091(16) 113.4 .
C25 H25A O12 0.97 2.49 3.401(16) 156.3 1_645
C25 H25B O25 0.97 2.52 3.463(16) 165.1 1_645
C26 H26A O32 0.97 2.63 3.485(17) 146.8 1_545
C27 H27A N40 0.97 2.64 3.540(18) 153.8 1_545
C31 H31A O26 0.97 2.55 3.429(14) 151.1 1_545
C35 H35A O33 0.96 2.64 3.564(16) 161.0 1_655
C35 H35B O3 0.96 2.62 3.177(18) 117.5 .
C41 H41B N25 0.97 2.62 3.109(16) 111.4 .
C43 H43B O41 0.97 2.63 3.116(16) 110.9 1_565
C47 H47B O39 0.96 2.49 3.244(19) 135.6 1_454
C51 H51A N40 0.96 2.81 3.544(18) 133.7 .
C55 H55A O34 0.97 2.57 3.352(16) 137.9 1_655
C56 H56A N35 0.97 2.68 3.155(15) 110.5 .
C63 H63A O21 0.97 2.59 3.434(14) 146.0 .
C65 H65B O30 0.96 2.68 3.317(18) 124.7 .
C69 H69C O30 0.96 2.52 3.238(18) 131.6 1_655
C71 H71C O9 0.96 2.63 3.55(2) 159.9 1_655
C72 H72A O14 0.96 2.49 3.308(14) 143.7 .
C72 H72B O7 0.96 2.62 3.218(14) 120.8 .
N6 H6 O21 0.86 2.14 2.928(16) 152.8 .
N6 H6 Cl4 0.86 2.87 3.691(11) 160.1 .
N7 H7C O33 0.86 2.35 3.091(13) 145.0 .
N7 H7D O24 0.86 2.26 3.051(15) 152.0 .
N9 H9 O4 0.86 2.09 2.909(11) 159.2 1_455
N10 H10A O25 0.86 2.53 3.035(14) 118.3 1_545
N10 H10A O27 0.86 2.17 2.988(13) 157.6 1_545
N10 H10A Cl5 0.86 2.86 3.601(10) 145.6 1_545
N10 H10B O4 0.86 2.42 3.174(12) 146.5 1_455
N16 H16 O1 0.86 2.03 2.837(11) 157.0 1_655
N17 H17D O9 0.86 2.55 3.097(14) 122.2 1_655
N17 H17D O10 0.86 2.22 3.021(13) 154.8 1_655
N17 H17D Cl1 0.86 2.93 3.676(10) 146.9 1_655
N17 H17E O1 0.86 2.29 3.047(12) 146.4 1_655
N19 H19 O48 0.86 2.12 2.94(2) 160.5 1_656
N19 H19 O48A 0.86 2.12 2.79(3) 133.9 1_656
N20 H20C O17 0.86 2.35 3.055(12) 139.7 1_656
N20 H20C O18 0.86 2.56 3.057(16) 117.8 1_656
N20 H20C Cl3 0.86 2.97 3.661(10) 138.5 1_656
N20 H20D O48 0.86 2.54 3.28(2) 145.8 1_656
N20 H20D O48A 0.86 2.64 3.25(2) 129.7 1_656
N26 H26 O8 0.86 2.12 2.914(14) 152.8 .
N27 H27C O30 0.86 2.18 3.038(14) 174.6 .
N27 H27C O32 0.86 2.66 3.261(19) 128.3 .
N27 H27C Cl6 0.86 2.95 3.757(11) 157.3 .
N27 H27D O8 0.86 2.24 3.017(12) 149.7 .
N29 H29 O15 0.86 2.47 3.284(12) 158.3 1_455
N30 H30A O20 0.86 2.25 3.052(14) 154.4 .
N30 H30B O15 0.86 2.62 3.414(13) 153.7 1_455
N30 H30B O16 0.86 2.31 3.084(12) 149.2 1_455
N30 H30B Cl2 0.86 2.98 3.837(9) 176.7 1_455
N36 H36 O5 0.86 2.07 2.868(13) 153.7 .
N37 H37C O39 0.86 2.28 3.132(15) 173.5 1_554
N37 H37D O5 0.86 2.24 3.003(11) 148.2 .
N39 H39 O42 0.86 2.15 2.847(11) 138.5 1_665
N40 H40C O35 0.86 2.39 3.081(14) 138.1 1_665
N40 H40D O41 0.86 2.16 2.816(16) 132.6 1_665
N40 H40D O42 0.86 2.64 3.301(13) 134.3 1_665
C1 H1A N5 0.97 2.61 3.120(15) 113.0 .
C1 H1A O31 0.97 2.63 3.583(19) 166.1 .
C2 H2B O26 0.97 2.57 3.335(15) 135.5 .
C3 H3A O9 0.97 2.48 3.420(16) 164.3 .
C3 H3B O26 0.97 2.47 3.375(16) 156.1 .
C4 H4A O38 0.97 2.57 3.393(18) 142.8 .
C5 H5A N8 0.97 2.61 3.108(15) 112.2 .
C8 H8A O37 0.97 2.59 3.419(15) 144.1 .
C9 H9A O12 0.97 2.48 3.373(15) 152.9 1_655
C9 H9B O50 0.97 2.58 3.524(16) 165.0 .
C11 H11C O31 0.96 2.64 3.34(2) 130.0 .
C13 H13A Cl1 0.97 2.99 3.871(14) 151.8 .
C15 H15A O3 0.96 2.53 3.379(16) 148.1 1_455
C15 H15C O16 0.96 2.60 3.349(16) 135.1 1_456
C18 H18B O17 0.96 2.64 3.575(17) 164.9 1_556
C19 H19B N15 0.97 2.67 3.144(14) 110.9 .
C21 H21B O44 0.97 2.60 3.557(15) 168.8 .
C22 H22B O29 0.97 2.55 3.362(14) 141.6 1_545
C23 H23B N18 0.97 2.57 3.091(16) 113.4 .
C25 H25A O12 0.97 2.49 3.401(16) 156.3 1_645
C25 H25B O25 0.97 2.52 3.463(16) 165.1 1_645
C26 H26A O32 0.97 2.63 3.485(17) 146.8 1_545
C27 H27A N40 0.97 2.64 3.540(18) 153.8 1_545
C31 H31A O26 0.97 2.55 3.429(14) 151.1 1_545
C35 H35A O33 0.96 2.64 3.564(16) 161.0 1_655
C35 H35B O3 0.96 2.62 3.177(18) 117.5 .
C41 H41B N25 0.97 2.62 3.109(16) 111.4 .
C43 H43B O41 0.97 2.63 3.116(16) 110.9 1_565
C47 H47B O39 0.96 2.49 3.244(19) 135.6 1_454
C51 H51A N40 0.96 2.81 3.544(18) 133.7 .
C55 H55A O34 0.97 2.57 3.352(16) 137.9 1_655
C56 H56A N35 0.97 2.68 3.155(15) 110.5 .
C63 H63A O21 0.97 2.59 3.434(14) 146.0 .
C65 H65B O30 0.96 2.68 3.317(18) 124.7 .
C69 H69C O30 0.96 2.52 3.238(18) 131.6 1_655
C71 H71C O9 0.96 2.63 3.55(2) 159.9 1_655
C72 H72A O14 0.96 2.49 3.308(14) 143.7 .
C72 H72B O7 0.96 2.62 3.218(14) 120.8 .
N6 H6 O21 0.86 2.14 2.928(16) 152.8 .
N6 H6 Cl4 0.86 2.87 3.691(11) 160.1 .
N7 H7C O33 0.86 2.35 3.091(13) 145.0 .
N7 H7D O24 0.86 2.26 3.051(15) 152.0 .
N9 H9 O4 0.86 2.09 2.909(11) 159.2 1_455
N10 H10A O25 0.86 2.53 3.035(14) 118.3 1_545
N10 H10A O27 0.86 2.17 2.988(13) 157.6 1_545
N10 H10A Cl5 0.86 2.86 3.601(10) 145.6 1_545
N10 H10B O4 0.86 2.42 3.174(12) 146.5 1_455
N16 H16 O1 0.86 2.03 2.837(11) 157.0 1_655
N17 H17D O9 0.86 2.55 3.097(14) 122.2 1_655
N17 H17D O10 0.86 2.22 3.021(13) 154.8 1_655
N17 H17D Cl1 0.86 2.93 3.676(10) 146.9 1_655
N17 H17E O1 0.86 2.29 3.047(12) 146.4 1_655
N19 H19 O48 0.86 2.12 2.94(2) 160.5 1_656
N19 H19 O48A 0.86 2.12 2.79(3) 133.9 1_656
N20 H20C O17 0.86 2.35 3.055(12) 139.7 1_656
N20 H20C O18 0.86 2.56 3.057(16) 117.8 1_656
N20 H20C Cl3 0.86 2.97 3.661(10) 138.5 1_656
N20 H20D O48 0.86 2.54 3.28(2) 145.8 1_656
N20 H20D O48A 0.86 2.64 3.25(2) 129.7 1_656
N26 H26 O8 0.86 2.12 2.914(14) 152.8 .
N27 H27C O30 0.86 2.18 3.038(14) 174.6 .
N27 H27C O32 0.86 2.66 3.261(19) 128.3 .
N27 H27C Cl6 0.86 2.95 3.757(11) 157.3 .
N27 H27D O8 0.86 2.24 3.017(12) 149.7 .
N29 H29 O15 0.86 2.47 3.284(12) 158.3 1_455
N30 H30A O20 0.86 2.25 3.052(14) 154.4 .
N30 H30B O15 0.86 2.62 3.414(13) 153.7 1_455
N30 H30B O16 0.86 2.31 3.084(12) 149.2 1_455
N30 H30B Cl2 0.86 2.98 3.837(9) 176.7 1_455
N36 H36 O5 0.86 2.07 2.868(13) 153.7 .
N37 H37C O39 0.86 2.28 3.132(15) 173.5 1_554
N37 H37D O5 0.86 2.24 3.003(11) 148.2 .
N39 H39 O42 0.86 2.15 2.847(11) 138.5 1_665
N40 H40C O35 0.86 2.39 3.081(14) 138.1 1_665
N40 H40D O41 0.86 2.16 2.816(16) 132.6 1_665
N40 H40D O42 0.86 2.64 3.301(13) 134.3 1_665

_refine_diff_density_max         2.047
_refine_diff_density_min         -1.531
_refine_diff_density_rms         0.131

