# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_2c-1
_database_code_depnum_ccdc_archive 'CCDC 1973905'
loop_
_audit_author_name
_audit_author_address
'Yoji Horii'
;Nara Womens University
Japan
;
_audit_update_record             
;
2021-05-24 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;

_vrf_PLAT971_2c-1                
;
PROBLEM: Check Calcd Resid. Dens.  1.01A   From Tb1             4.55 eA-3
PROBLEM: Check Calcd Resid. Dens.  1.02A   From Tb1             2.55 eA-3
RESPONSE:  The crystal of the present sample shows disorders on alkyl chains and DMSO molecules at around room temperature (263 K). The present data was caquired at 120 K, and DMSO molecule and alkyl chains showed no disorder. Such dynamical structural changes possibly affect the crystal quality at low temperature (120 K), causing the electron density around Tb3+.
;
_vrf_PLAT220_2c-1                
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.1 Ratio 
RESPONSE:  Thermal motion of the alkyl chains is the possible reason for this alert.
;
_vrf_PLAT910_2c-1                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         44 Note
RESPONSE:  This alert is due to large unit cell of the present compound..
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C146 H200 N17 O17 S Tb'
_chemical_formula_weight         2656.20

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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.1606(4)
_cell_length_b                   30.2161(6)
_cell_length_c                   23.2154(16)
_cell_angle_alpha                90
_cell_angle_beta                 102.336(7)
_cell_angle_gamma                90
_cell_volume                     13815.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    120

_cell_measurement_reflns_used    222609

_cell_measurement_theta_min      6.03

_cell_measurement_theta_max      55.07


_exptl_crystal_description       block

_exptl_crystal_colour            red

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             5648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23

_exptl_crystal_size_mid          0.17

_exptl_crystal_size_min          0.13

_exptl_absorpt_coefficient_mu    0.597
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.7416

_exptl_absorpt_correction_T_max  1.0000

_exptl_absorpt_process_details   ?

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120

_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'RAPID 191R/FR-E'

_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            31630
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_av_R_equivalents  0.1428
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         3.013
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_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             31630
_reflns_number_gt                20960
_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.

 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_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)+(0.0887P)²+37.6262P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         31630
_refine_ls_number_parameters     1660
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_gt           0.0829
_refine_ls_wR_factor_ref         0.2092
_refine_ls_wR_factor_gt          0.1877
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.080
_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
Tb1 Tb 0.27238(2) 0.74877(2) 0.31533(2) 0.01815(8) Uani 1 1 d . . . . .
S1 S 0.18178(11) 0.95387(7) 0.56408(9) 0.0556(5) Uani 1 1 d . . . . .
O1 O 0.50076(19) 0.94501(13) 0.22073(19) 0.0300(9) Uani 1 1 d . . . . .
N1 N 0.1951(2) 0.73466(15) 0.38175(19) 0.0193(9) Uani 1 1 d . . . . .
O2 O 0.00751(19) 0.54847(13) 0.2691(2) 0.0307(10) Uani 1 1 d . . . . .
O3 O -0.05881(19) 0.90254(13) 0.15687(19) 0.0304(10) Uani 1 1 d . . . . .
O4 O -0.12060(19) 0.83109(13) 0.1764(2) 0.0335(10) Uani 1 1 d . . . . .
N2 N 0.3827(2) 0.76588(15) 0.3763(2) 0.0215(10) Uani 1 1 d . . . . .
N3 N 0.1504(2) 0.80766(15) 0.3931(2) 0.0207(10) Uani 1 1 d . . . . .
O5 O 0.3284(2) 0.49136(12) 0.41654(19) 0.0292(9) Uani 1 1 d . . . . .
N4 N 0.2941(2) 0.63878(15) 0.2438(2) 0.0230(10) Uani 1 1 d . . . . .
N5 N 0.3041(2) 0.80303(14) 0.24815(19) 0.0185(9) Uani 1 1 d . . . . .
N6 N 0.3755(2) 0.84635(14) 0.37829(19) 0.0200(10) Uani 1 1 d . . . . .
O6 O 0.45003(19) 0.51107(12) 0.42399(18) 0.0269(9) Uani 1 1 d . . . . .
O7 O 0.5159(2) 0.58491(13) 0.1590(2) 0.0329(10) Uani 1 1 d . . . . .
N7 N 0.2095(2) 0.85486(14) 0.23577(19) 0.0196(10) Uani 1 1 d . . . . .
O8 O 0.2623(2) 1.00861(13) 0.4183(2) 0.0363(11) Uani 1 1 d . . . . .
N8 N 0.2652(2) 0.81433(14) 0.37624(19) 0.0208(10) Uani 1 1 d . . . . .
N9 N 0.2070(2) 0.69150(14) 0.2561(2) 0.0206(10) Uani 1 1 d . . . . .
N10 N 0.4343(2) 0.69251(15) 0.3846(2) 0.0208(10) Uani 1 1 d . . . . .
O9 O -0.0544(2) 0.64613(13) 0.4214(2) 0.0351(10) Uani 1 1 d . . . . .
O10 O 0.5815(2) 0.65759(14) 0.1590(2) 0.0408(11) Uani 1 1 d . . . . .
N11 N 0.1709(2) 0.78113(14) 0.25472(19) 0.0198(9) Uani 1 1 d . . . . .
O11 O 0.1125(2) 0.50460(13) 0.2566(2) 0.0338(10) Uani 1 1 d . . . . .
O12 O -0.0794(2) 0.73125(15) 0.4387(2) 0.0433(12) Uani 1 1 d . . . . .
N12 N 0.3132(2) 0.68675(15) 0.38007(19) 0.0206(10) Uani 1 1 d . . . . .
N13 N 0.2059(2) 0.65429(14) 0.3907(2) 0.0207(10) Uani 1 1 d . . . . .
O13 O 0.1436(2) 0.98561(13) 0.42621(19) 0.0309(10) Uani 1 1 d . . . . .
O14 O 0.3922(2) 0.98925(13) 0.2199(2) 0.0447(13) Uani 1 1 d . . . . .
O15 O 0.6701(2) 0.77181(15) 0.3518(2) 0.0460(13) Uani 1 1 d . . . . .
N14 N 0.4137(2) 0.77480(14) 0.2381(2) 0.0200(10) Uani 1 1 d . . . . .
N15 N 0.0934(2) 0.71924(15) 0.2514(2) 0.0230(10) Uani 1 1 d . . . . .
N16 N 0.3409(2) 0.71352(15) 0.25252(19) 0.0209(10) Uani 1 1 d . . . . .
O16 O 0.6361(2) 0.85704(16) 0.3546(2) 0.0469(13) Uani 1 1 d . . . . .
C1 C 0.1475(3) 0.76385(18) 0.3915(2) 0.0209(11) Uani 1 1 d . . . . .
C2 C 0.4360(3) 0.73654(18) 0.3790(2) 0.0221(12) Uani 1 1 d . . . . .
N17 N 0.3065(3) 0.76556(17) 0.0607(2) 0.0322(12) Uani 1 1 d . . . . .
C3 C 0.3858(3) 0.85366(18) 0.2358(2) 0.0205(11) Uani 1 1 d . . . . .
C4 C 0.1400(3) 0.68731(17) 0.2556(2) 0.0210(11) Uani 1 1 d . . . . .
C5 C 0.2053(3) 0.82977(17) 0.3868(2) 0.0224(12) Uani 1 1 d . . . . .
C6 C 0.2106(3) 0.87799(18) 0.3950(2) 0.0222(12) Uani 1 1 d . . . . .
C7 C 0.1040(3) 0.69547(18) 0.4008(2) 0.0232(12) Uani 1 1 d . . . . .
C8 C 0.1623(3) 0.82512(18) 0.2388(2) 0.0209(11) Uani 1 1 d . . . . .
C9 C 0.1214(3) 0.64015(18) 0.2558(2) 0.0227(12) Uani 1 1 d . . . . .
C10 C 0.2711(3) 0.65216(18) 0.3882(2) 0.0228(12) Uani 1 1 d . . . . .
C11 C 0.4972(3) 0.76095(18) 0.3766(3) 0.0252(12) Uani 1 1 d . . . . .
C12 C 0.3099(3) 0.61125(18) 0.3961(2) 0.0213(11) Uani 1 1 d . . . . .
C13 C 0.4086(3) 0.80782(18) 0.3768(2) 0.0205(11) Uani 1 1 d . . . . .
C14 C 0.1724(3) 0.69258(17) 0.3895(2) 0.0195(11) Uani 1 1 d . . . . .
C15 C 0.3262(3) 0.87688(18) 0.2340(2) 0.0220(12) Uani 1 1 d . . . . .
C16 C 0.3699(3) 0.80725(17) 0.2427(2) 0.0189(11) Uani 1 1 d . . . . .
C17 C 0.0559(3) 0.66347(19) 0.4076(3) 0.0269(13) Uani 1 1 d . . . . .
H17 H 0.064814 0.633516 0.403982 0.032 Uiso 1 1 calc R U . . .
C18 C 0.3418(3) 0.66896(18) 0.2408(2) 0.0228(12) Uani 1 1 d . . . . .
C19 C 0.1794(3) 0.61692(19) 0.2521(2) 0.0241(12) Uani 1 1 d . . . . .
C20 C 0.4035(3) 0.65809(18) 0.2216(2) 0.0223(12) Uani 1 1 d . . . . .
C21 C 0.3767(3) 0.62222(18) 0.3968(2) 0.0207(11) Uani 1 1 d . . . . .
C22 C 0.4800(3) 0.80561(18) 0.3762(2) 0.0230(12) Uani 1 1 d . . . . .
C23 C 0.3100(3) 0.84840(17) 0.3802(2) 0.0205(11) Uani 1 1 d . . . . .
C24 C 0.0889(3) 0.83428(18) 0.2215(2) 0.0219(12) Uani 1 1 d . . . . .
C25 C 0.2751(3) 0.84483(17) 0.2405(2) 0.0210(11) Uani 1 1 d . . . . .
C26 C 0.3778(3) 0.67030(18) 0.3865(2) 0.0208(11) Uani 1 1 d . . . . .
C27 C -0.0041(3) 0.6771(2) 0.4195(3) 0.0307(14) Uani 1 1 d . . . . .
C28 C 0.4460(3) 0.92009(19) 0.2262(3) 0.0251(12) Uani 1 1 d . . . . .
C29 C 0.0884(3) 0.73981(18) 0.4034(3) 0.0244(12) Uani 1 1 d . . . . .
C30 C 0.4385(3) 0.69773(19) 0.2197(3) 0.0258(12) Uani 1 1 d . . . . .
C31 C 0.2322(3) 0.64946(18) 0.2513(2) 0.0220(12) Uani 1 1 d . . . . .
C32 C 0.3970(3) 0.73246(19) 0.2391(2) 0.0218(12) Uani 1 1 d . . . . .
C33 C 0.1088(3) 0.76213(18) 0.2466(2) 0.0205(11) Uani 1 1 d . . . . .
C34 C 0.4465(3) 0.87434(18) 0.2318(2) 0.0230(12) Uani 1 1 d . . . . .
H34 H 0.485879 0.858081 0.232797 0.028 Uiso 1 1 calc R U . . .
C35 C 0.2757(3) 0.88971(18) 0.3905(2) 0.0218(11) Uani 1 1 d . . . . .
C36 C 0.2366(3) 0.83347(19) 0.0779(3) 0.0282(13) Uani 1 1 d . . . . .
H36 H 0.276006 0.851671 0.093414 0.034 Uiso 1 1 calc R U . . .
H36A H 0.223963 0.818080 0.110611 0.034 Uiso 1 1 calc R U . . .
C37 C 0.4982(3) 0.70018(19) 0.1992(3) 0.0293(13) Uani 1 1 d . . . . .
H37 H 0.521024 0.726845 0.198473 0.035 Uiso 1 1 calc R U . . .
C38 C 0.1638(3) 0.90808(18) 0.4075(3) 0.0247(12) Uani 1 1 d . . . . .
H38 H 0.120643 0.899212 0.410952 0.030 Uiso 1 1 calc R U . . .
C39 C -0.0139(3) 0.79192(18) 0.2126(3) 0.0263(12) Uani 1 1 d . . . . .
H39 H -0.035684 0.765484 0.217529 0.032 Uiso 1 1 calc R U . . .
C40 C 0.4268(3) 0.58971(18) 0.4057(2) 0.0221(11) Uani 1 1 d . . . . .
H40 H 0.471851 0.596842 0.406309 0.027 Uiso 1 1 calc R U . . .
C41 C 0.0528(3) 0.87189(18) 0.1987(2) 0.0225(12) Uani 1 1 d . . . . .
H41 H 0.075146 0.898260 0.194661 0.027 Uiso 1 1 calc R U . . .
C42 C 0.0558(3) 0.79490(17) 0.2271(2) 0.0224(12) Uani 1 1 d . . . . .
C43 C -0.0168(3) 0.86907(18) 0.1824(3) 0.0268(13) Uani 1 1 d . . . . .
C44 C 0.0620(3) 0.57403(19) 0.2625(3) 0.0255(12) Uani 1 1 d . . . . .
C45 C 0.0280(3) 0.75451(19) 0.4159(3) 0.0312(13) Uani 1 1 d . . . . .
H45 H 0.018876 0.784550 0.418111 0.037 Uiso 1 1 calc R U . . .
C46 C 0.1206(3) 0.54954(19) 0.2567(3) 0.0280(13) Uani 1 1 d . . . . .
C47 C 0.4279(3) 0.61862(19) 0.2019(3) 0.0286(13) Uani 1 1 d . . . . .
H47 H 0.405169 0.591963 0.203126 0.034 Uiso 1 1 calc R U . . .
C48 C 0.6076(3) 0.7799(2) 0.3634(3) 0.0351(15) Uani 1 1 d . . . . .
C49 C -0.0253(3) 0.94190(19) 0.1420(3) 0.0321(14) Uani 1 1 d . . . . .
H49 H 0.005883 0.934313 0.117057 0.038 Uiso 1 1 calc R U . . .
H49A H 0.000228 0.955787 0.177581 0.038 Uiso 1 1 calc R U . . .
C50 C 0.3253(3) 0.92299(18) 0.2282(3) 0.0259(12) Uani 1 1 d . . . . .
H50 H 0.285498 0.938966 0.226459 0.031 Uiso 1 1 calc R U . . .
C51 C 0.3849(3) 0.94399(19) 0.2251(3) 0.0290(13) Uani 1 1 d . . . . .
C52 C 0.3388(3) 0.53555(18) 0.4113(2) 0.0244(12) Uani 1 1 d . . . . .
C53 C 0.1794(3) 0.57063(18) 0.2521(3) 0.0253(12) Uani 1 1 d . . . . .
H53 H 0.217934 0.554703 0.249064 0.030 Uiso 1 1 calc R U . . .
C54 C 0.2970(3) 0.93357(18) 0.3981(3) 0.0257(13) Uani 1 1 d . . . . .
H54 H 0.340810 0.941901 0.395837 0.031 Uiso 1 1 calc R U . . .
C55 C 0.0614(3) 0.61956(18) 0.2603(3) 0.0258(12) Uani 1 1 d . . . . .
H55 H 0.022566 0.635707 0.261830 0.031 Uiso 1 1 calc R U . . .
C56 C 0.5907(3) 0.8256(2) 0.3645(3) 0.0319(14) Uani 1 1 d . . . . .
C57 C 0.2499(3) 0.96452(18) 0.4094(3) 0.0253(12) Uani 1 1 d . . . . .
C58 C 0.5274(3) 0.83827(19) 0.3715(3) 0.0279(13) Uani 1 1 d . . . . .
H58 H 0.516456 0.868074 0.373155 0.033 Uiso 1 1 calc R U . . .
C59 C 0.1778(3) 0.8628(2) 0.0470(3) 0.0341(14) Uani 1 1 d . . . . .
H59 H 0.190251 0.877713 0.013894 0.041 Uiso 1 1 calc R U . . .
H59A H 0.138292 0.844531 0.031948 0.041 Uiso 1 1 calc R U . . .
C60 C 0.2892(3) 0.56815(18) 0.4031(3) 0.0249(12) Uani 1 1 d . . . . .
H60 H 0.244047 0.561413 0.402310 0.030 Uiso 1 1 calc R U . . .
C61 C 0.5227(3) 0.6606(2) 0.1796(3) 0.0330(14) Uani 1 1 d . . . . .
C62 C -0.0184(3) 0.7227(2) 0.4251(3) 0.0326(14) Uani 1 1 d . . . . .
C63 C -0.0512(3) 0.82929(19) 0.1905(3) 0.0279(13) Uani 1 1 d . . . . .
C64 C 0.5614(3) 0.7469(2) 0.3706(3) 0.0300(13) Uani 1 1 d . . . . .
H64 H 0.572863 0.717109 0.371464 0.036 Uiso 1 1 calc R U . . .
C65 C 0.4079(3) 0.54659(18) 0.4138(2) 0.0224(12) Uani 1 1 d . . . . .
C66 C 0.5633(3) 0.9218(2) 0.2216(3) 0.0325(14) Uani 1 1 d . . . . .
H66 H 0.554385 0.895439 0.197425 0.039 Uiso 1 1 calc R U . . .
H66A H 0.583570 0.912867 0.261647 0.039 Uiso 1 1 calc R U . . .
C67 C 0.5529(3) 0.47229(18) 0.4305(3) 0.0255(12) Uani 1 1 d . . . . .
H67 H 0.532771 0.455004 0.395939 0.031 Uiso 1 1 calc R U . . .
H67A H 0.543081 0.457446 0.464717 0.031 Uiso 1 1 calc R U . . .
C68 C 0.3740(3) 0.7873(2) 0.0889(3) 0.0342(14) Uani 1 1 d . . . . .
H68 H 0.365275 0.809110 0.117083 0.041 Uiso 1 1 calc R U . . .
H68A H 0.403098 0.764820 0.111013 0.041 Uiso 1 1 calc R U . . .
C69 C 0.4132(3) 0.8099(2) 0.0484(3) 0.0369(15) Uani 1 1 d . . . . .
H69 H 0.427453 0.788079 0.022847 0.044 Uiso 1 1 calc R U . . .
H69A H 0.384191 0.831216 0.023778 0.044 Uiso 1 1 calc R U . . .
C70 C 0.2631(3) 0.42665(18) 0.4181(3) 0.0304(14) Uani 1 1 d . . . . .
H70 H 0.217031 0.415486 0.412564 0.036 Uiso 1 1 calc R U . . .
H70A H 0.282606 0.414734 0.386683 0.036 Uiso 1 1 calc R U . . .
C71 C -0.0791(3) 0.97309(18) 0.1101(3) 0.0279(13) Uani 1 1 d . . . . .
H71 H -0.105559 0.984191 0.137295 0.033 Uiso 1 1 calc R U . . .
H71A H -0.109461 0.957299 0.078790 0.033 Uiso 1 1 calc R U . . .
C72 C -0.0542(3) 0.57105(19) 0.2699(3) 0.0303(14) Uani 1 1 d . . . . .
H72 H -0.069429 0.587314 0.233477 0.036 Uiso 1 1 calc R U . . .
H72A H -0.047554 0.591820 0.302519 0.036 Uiso 1 1 calc R U . . .
C73 C 0.1838(3) 0.95162(19) 0.4145(3) 0.0266(13) Uani 1 1 d . . . . .
C74 C -0.1547(3) 0.7917(2) 0.1896(3) 0.0336(14) Uani 1 1 d . . . . .
H74 H -0.139597 0.784259 0.230952 0.040 Uiso 1 1 calc R U . . .
H74A H -0.143591 0.767105 0.166379 0.040 Uiso 1 1 calc R U . . .
C75 C 0.3734(4) 0.7009(2) 0.0234(3) 0.0455(18) Uani 1 1 d . . . . .
H75 H 0.395817 0.699114 -0.009605 0.055 Uiso 1 1 calc R U . . .
H75A H 0.406710 0.711185 0.057250 0.055 Uiso 1 1 calc R U . . .
C76 C 0.0364(4) 1.0530(2) 0.3913(3) 0.0422(17) Uani 1 1 d . . . . .
H76 H 0.016127 1.041259 0.352647 0.051 Uiso 1 1 calc R U . . .
H76A H 0.082543 1.061960 0.390802 0.051 Uiso 1 1 calc R U . . .
C77 C -0.1062(3) 0.53628(19) 0.2770(3) 0.0305(13) Uani 1 1 d . . . . .
H77 H -0.149185 0.550786 0.276573 0.037 Uiso 1 1 calc R U . . .
H77A H -0.091623 0.522077 0.315043 0.037 Uiso 1 1 calc R U . . .
C78 C 0.1631(3) 0.47872(19) 0.2371(3) 0.0311(14) Uani 1 1 d . . . . .
H78 H 0.205231 0.479152 0.266547 0.037 Uiso 1 1 calc R U . . .
H78A H 0.171835 0.490774 0.200650 0.037 Uiso 1 1 calc R U . . .
C79 C 0.2540(3) 0.8000(2) 0.0343(3) 0.0327(14) Uani 1 1 d . . . . .
H79 H 0.212609 0.784789 0.015468 0.039 Uiso 1 1 calc R U . . .
H79A H 0.270402 0.815898 0.003883 0.039 Uiso 1 1 calc R U . . .
C80 C -0.0470(3) 1.0117(2) 0.0841(3) 0.0319(14) Uani 1 1 d . . . . .
H80 H -0.015265 1.026537 0.115354 0.038 Uiso 1 1 calc R U . . .
H80A H -0.021668 1.000386 0.056096 0.038 Uiso 1 1 calc R U . . .
C81 C 0.2603(3) 0.47661(19) 0.4125(3) 0.0311(14) Uani 1 1 d . . . . .
H81 H 0.231998 0.485191 0.374886 0.037 Uiso 1 1 calc R U . . .
H81A H 0.241530 0.489505 0.443799 0.037 Uiso 1 1 calc R U . . .
C82 C 0.3158(4) 0.7364(2) 0.0085(3) 0.0395(16) Uani 1 1 d . . . . .
H82 H 0.325253 0.755457 -0.022397 0.047 Uiso 1 1 calc R U . . .
H82A H 0.273262 0.721292 -0.007184 0.047 Uiso 1 1 calc R U . . .
C83 C 0.7536(3) 0.7281(2) 0.3207(4) 0.0425(17) Uani 1 1 d . . . . .
H83 H 0.787057 0.745464 0.347645 0.051 Uiso 1 1 calc R U . . .
H83A H 0.744822 0.742844 0.282674 0.051 Uiso 1 1 calc R U . . .
C84 C 0.5209(3) 0.51735(18) 0.4253(3) 0.0262(13) Uani 1 1 d . . . . .
H84 H 0.541574 0.535592 0.458682 0.031 Uiso 1 1 calc R U . . .
H84A H 0.526888 0.531824 0.389441 0.031 Uiso 1 1 calc R U . . .
C85 C 0.1369(3) 0.4319(2) 0.2273(3) 0.0339(14) Uani 1 1 d . . . . .
H85 H 0.129559 0.420203 0.264366 0.041 Uiso 1 1 calc R U . . .
H85A H 0.171283 0.413763 0.215284 0.041 Uiso 1 1 calc R U . . .
C86 C 0.6287(3) 0.47378(19) 0.4360(3) 0.0313(14) Uani 1 1 d . . . . .
H86 H 0.649200 0.490569 0.470903 0.038 Uiso 1 1 calc R U . . .
H86A H 0.638840 0.488855 0.402010 0.038 Uiso 1 1 calc R U . . .
C87 C 0.1602(3) 0.8971(2) 0.0898(3) 0.0423(17) Uani 1 1 d . . . . .
H87 H 0.153031 0.882547 0.124663 0.064 Uiso 1 1 calc R U . . .
H87A H 0.119611 0.912590 0.071270 0.064 Uiso 1 1 calc R U . . .
H87B H 0.196907 0.917852 0.100202 0.064 Uiso 1 1 calc R U . . .
C88 C 0.4800(3) 0.5446(2) 0.1554(3) 0.0357(15) Uani 1 1 d . . . . .
H88 H 0.433381 0.548788 0.134456 0.043 Uiso 1 1 calc R U . . .
H88A H 0.479818 0.533533 0.194608 0.043 Uiso 1 1 calc R U . . .
C89 C 0.3033(4) 0.4096(2) 0.4761(3) 0.0372(15) Uani 1 1 d . . . . .
H89 H 0.285901 0.423046 0.507822 0.045 Uiso 1 1 calc R U . . .
H89A H 0.350211 0.418850 0.480463 0.045 Uiso 1 1 calc R U . . .
C90 C 0.6595(3) 0.4275(2) 0.4403(3) 0.0411(17) Uani 1 1 d . . . . .
H90 H 0.648517 0.412260 0.473296 0.062 Uiso 1 1 calc R U . . .
H90A H 0.707921 0.429762 0.445571 0.062 Uiso 1 1 calc R U . . .
H90B H 0.641438 0.411480 0.404730 0.062 Uiso 1 1 calc R U . . .
C91 C -0.2300(3) 0.7993(2) 0.1755(3) 0.0358(15) Uani 1 1 d . . . . .
H91 H -0.243304 0.810351 0.135484 0.043 Uiso 1 1 calc R U . . .
H91A H -0.252695 0.771141 0.177118 0.043 Uiso 1 1 calc R U . . .
C92 C 0.0380(3) 1.0178(2) 0.4365(3) 0.0357(15) Uani 1 1 d . . . . .
H92 H -0.008282 1.010653 0.438725 0.043 Uiso 1 1 calc R U . . .
H92A H 0.060708 1.029329 0.474604 0.043 Uiso 1 1 calc R U . . .
C93 C 0.0738(3) 0.9754(2) 0.4243(3) 0.0339(14) Uani 1 1 d . . . . .
H93 H 0.070456 0.953207 0.453786 0.041 Uiso 1 1 calc R U . . .
H93A H 0.052604 0.963724 0.385846 0.041 Uiso 1 1 calc R U . . .
C94 C 0.6887(3) 0.7267(2) 0.3433(3) 0.0375(16) Uani 1 1 d . . . . .
H94 H 0.653099 0.712089 0.314925 0.045 Uiso 1 1 calc R U . . .
H94A H 0.695732 0.710543 0.380210 0.045 Uiso 1 1 calc R U . . .
C95 C 0.4872(3) 0.6207(2) 0.1804(3) 0.0297(13) Uani 1 1 d . . . . .
C96 C -0.1702(3) 0.4676(2) 0.2388(3) 0.0353(15) Uani 1 1 d . . . . .
H96 H -0.158820 0.456861 0.278632 0.053 Uiso 1 1 calc R U . . .
H96A H -0.171489 0.443282 0.212000 0.053 Uiso 1 1 calc R U . . .
H96B H -0.213919 0.481649 0.231886 0.053 Uiso 1 1 calc R U . . .
C97 C 0.6116(3) 0.9520(2) 0.1982(3) 0.0320(14) Uani 1 1 d . . . . .
H97 H 0.594364 0.955956 0.156170 0.038 Uiso 1 1 calc R U . . .
H97A H 0.655199 0.937247 0.203216 0.038 Uiso 1 1 calc R U . . .
C98 C -0.1168(3) 0.50102(19) 0.2292(3) 0.0298(13) Uani 1 1 d . . . . .
H98 H -0.074300 0.485859 0.229758 0.036 Uiso 1 1 calc R U . . .
H98A H -0.131441 0.514881 0.190888 0.036 Uiso 1 1 calc R U . . .
C99 C 0.6233(3) 0.9981(2) 0.2268(3) 0.0407(16) Uani 1 1 d . . . . .
H99 H 0.650758 1.015535 0.205734 0.049 Uiso 1 1 calc R U . . .
H99A H 0.579859 1.012827 0.223011 0.049 Uiso 1 1 calc R U . . .
O17 O 0.1603(4) 0.9872(2) 0.5993(3) 0.089(2) Uani 1 1 d . . . . .
C100 C 0.3325(3) 1.01552(19) 0.2160(3) 0.0380(16) Uani 1 1 d . . . . .
H100 H 0.313549 1.010656 0.250513 0.046 Uiso 1 1 calc R U . . .
H101 H 0.298708 1.006929 0.181425 0.046 Uiso 1 1 calc R U . . .
C101 C 0.3259(3) 1.0749(2) 0.4220(4) 0.0451(18) Uani 1 1 d . . . . .
H102 H 0.328172 1.079212 0.463816 0.054 Uiso 1 1 calc R U . . .
H103 H 0.366650 1.087694 0.413003 0.054 Uiso 1 1 calc R U . . .
C102 C 0.6173(3) 0.6973(2) 0.1515(4) 0.0465(19) Uani 1 1 d . . . . .
H104 H 0.663183 0.689639 0.148634 0.056 Uiso 1 1 calc R U . . .
H105 H 0.620252 0.715684 0.186212 0.056 Uiso 1 1 calc R U . . .
C103 C -0.0041(4) 1.0935(2) 0.4038(4) 0.0507(19) Uani 1 1 d . . . . .
H106 H -0.050296 1.085035 0.402399 0.076 Uiso 1 1 calc R U . . .
H107 H -0.002956 1.115856 0.374608 0.076 Uiso 1 1 calc R U . . .
H108 H 0.015593 1.105009 0.442182 0.076 Uiso 1 1 calc R U . . .
C104 C -0.0965(3) 0.7761(2) 0.4495(4) 0.0449(19) Uani 1 1 d . . . . .
H109 H -0.108118 0.792376 0.412731 0.054 Uiso 1 1 calc R U . . .
H110 H -0.058415 0.790625 0.475060 0.054 Uiso 1 1 calc R U . . .
C105 C 0.7824(4) 0.6825(2) 0.3143(4) 0.0478(19) Uani 1 1 d . . . . .
H111 H 0.748035 0.664696 0.288893 0.057 Uiso 1 1 calc R U . . .
H112 H 0.793226 0.668377 0.352647 0.057 Uiso 1 1 calc R U . . .
C106 C 0.3256(3) 1.02522(19) 0.4095(3) 0.0343(15) Uani 1 1 d . . . . .
H113 H 0.330048 1.019885 0.369303 0.041 Uiso 1 1 calc R U . . .
H114 H 0.363020 1.010805 0.436117 0.041 Uiso 1 1 calc R U . . .
C107 C -0.3311(3) 0.8300(3) 0.2089(4) 0.055(2) Uani 1 1 d . . . . .
H115 H -0.352478 0.838024 0.169338 0.082 Uiso 1 1 calc R U . . .
H116 H -0.343963 0.850597 0.236033 0.082 Uiso 1 1 calc R U . . .
H117 H -0.345184 0.800725 0.217219 0.082 Uiso 1 1 calc R U . . .
C108 C -0.2536(3) 0.8308(2) 0.2157(4) 0.0445(18) Uani 1 1 d . . . . .
H118 H -0.239610 0.860496 0.207745 0.053 Uiso 1 1 calc R U . . .
H119 H -0.232256 0.823564 0.256146 0.053 Uiso 1 1 calc R U . . .
C109 C 0.3014(4) 0.3599(2) 0.4824(3) 0.0442(17) Uani 1 1 d . . . . .
H120 H 0.255748 0.350696 0.482183 0.066 Uiso 1 1 calc R U . . .
H121 H 0.330641 0.351256 0.518936 0.066 Uiso 1 1 calc R U . . .
H122 H 0.316473 0.346245 0.450179 0.066 Uiso 1 1 calc R U . . .
C110 C -0.0991(4) 1.0449(2) 0.0532(3) 0.0450(18) Uani 1 1 d . . . . .
H123 H -0.129576 1.030607 0.021166 0.067 Uiso 1 1 calc R U . . .
H124 H -0.076335 1.068777 0.038231 0.067 Uiso 1 1 calc R U . . .
H125 H -0.124267 1.056212 0.080708 0.067 Uiso 1 1 calc R U . . .
C111 C 0.2840(4) 0.7387(2) 0.1079(3) 0.0371(16) Uani 1 1 d . . . . .
H126 H 0.319091 0.716932 0.122098 0.045 Uiso 1 1 calc R U . . .
H127 H 0.282506 0.758388 0.140565 0.045 Uiso 1 1 calc R U . . .
C112 C 0.5158(4) 0.5122(2) 0.1226(4) 0.059(2) Uani 1 1 d . . . . .
H128 H 0.556147 0.500983 0.149074 0.071 Uiso 1 1 calc R U . . .
H129 H 0.529852 0.527338 0.090366 0.071 Uiso 1 1 calc R U . . .
C113 C 0.2650(4) 1.0996(2) 0.3878(4) 0.056(2) Uani 1 1 d . . . . .
H130 H 0.224258 1.087631 0.397660 0.067 Uiso 1 1 calc R U . . .
H131 H 0.268490 1.130479 0.399629 0.067 Uiso 1 1 calc R U . . .
C114 C -0.1259(4) 0.6072(2) 0.4716(3) 0.0433(17) Uani 1 1 d . . . . .
H132 H -0.164794 0.623286 0.449700 0.052 Uiso 1 1 calc R U . . .
H133 H -0.134780 0.600235 0.510024 0.052 Uiso 1 1 calc R U . . .
C115 C -0.1192(4) 0.5643(2) 0.4396(4) 0.053(2) Uani 1 1 d . . . . .
H134 H -0.104201 0.571248 0.403640 0.064 Uiso 1 1 calc R U . . .
H135 H -0.083877 0.546668 0.464108 0.064 Uiso 1 1 calc R U . . .
C116 C -0.0649(3) 0.6366(2) 0.4798(3) 0.0407(16) Uani 1 1 d . . . . .
H136 H -0.072693 0.663697 0.499736 0.049 Uiso 1 1 calc R U . . .
H137 H -0.025482 0.621780 0.503177 0.049 Uiso 1 1 calc R U . . .
C117 C 0.4082(4) 0.6220(3) 0.0312(3) 0.053(2) Uani 1 1 d . . . . .
H138 H 0.414287 0.621462 -0.008671 0.079 Uiso 1 1 calc R U . . .
H139 H 0.395490 0.593051 0.042047 0.079 Uiso 1 1 calc R U . . .
H140 H 0.449841 0.630761 0.057117 0.079 Uiso 1 1 calc R U . . .
C118 C 0.0709(3) 0.4280(2) 0.1809(3) 0.0422(17) Uani 1 1 d . . . . .
H141 H 0.034939 0.442645 0.195503 0.051 Uiso 1 1 calc R U . . .
H142 H 0.076253 0.443360 0.145531 0.051 Uiso 1 1 calc R U . . .
C119 C 0.8458(4) 0.6837(3) 0.2886(4) 0.055(2) Uani 1 1 d . . . . .
H143 H 0.834224 0.694311 0.248783 0.083 Uiso 1 1 calc R U . . .
H144 H 0.864406 0.654401 0.289109 0.083 Uiso 1 1 calc R U . . .
H145 H 0.878739 0.703045 0.311855 0.083 Uiso 1 1 calc R U . . .
C120 C 0.4746(3) 0.8331(2) 0.0841(3) 0.0432(17) Uani 1 1 d . . . . .
H146 H 0.459835 0.856363 0.107239 0.052 Uiso 1 1 calc R U . . .
H147 H 0.501203 0.812097 0.111218 0.052 Uiso 1 1 calc R U . . .
C121 C 0.3515(4) 0.6555(2) 0.0363(3) 0.0480(18) Uani 1 1 d . . . . .
H148 H 0.309971 0.647723 0.008558 0.058 Uiso 1 1 calc R U . . .
H149 H 0.342753 0.654504 0.075743 0.058 Uiso 1 1 calc R U . . .
C122 C 0.6578(4) 0.9964(3) 0.2908(3) 0.0475(18) Uani 1 1 d . . . . .
H150 H 0.628792 0.981738 0.312635 0.071 Uiso 1 1 calc R U . . .
H151 H 0.666889 1.025957 0.305460 0.071 Uiso 1 1 calc R U . . .
H152 H 0.699698 0.980396 0.295158 0.071 Uiso 1 1 calc R U . . .
C123 C 0.2174(4) 0.7146(2) 0.0931(4) 0.0505(19) Uani 1 1 d . . . . .
H153 H 0.222085 0.687659 0.116389 0.061 Uiso 1 1 calc R U . . .
H154 H 0.209845 0.705745 0.052037 0.061 Uiso 1 1 calc R U . . .
C124 C 0.2666(5) 0.9691(3) 0.5532(3) 0.073(3) Uani 1 1 d . . . . .
H155 H 0.262905 0.994031 0.527113 0.110 Uiso 1 1 calc R U . . .
H156 H 0.285936 0.944512 0.536298 0.110 Uiso 1 1 calc R U . . .
H157 H 0.295274 0.976608 0.590491 0.110 Uiso 1 1 calc R U . . .
C125 C 0.2587(5) 1.0970(3) 0.3234(4) 0.071(3) Uani 1 1 d . . . . .
H158 H 0.301820 1.103403 0.314025 0.107 Uiso 1 1 calc R U . . .
H159 H 0.225657 1.118087 0.304334 0.107 Uiso 1 1 calc R U . . .
H160 H 0.244574 1.067721 0.310068 0.107 Uiso 1 1 calc R U . . .
C126 C 0.0930(5) 0.7066(3) 0.0948(4) 0.073(3) Uani 1 1 d . . . . .
H161 H 0.082831 0.694857 0.055461 0.110 Uiso 1 1 calc R U . . .
H162 H 0.054477 0.722698 0.101855 0.110 Uiso 1 1 calc R U . . .
H163 H 0.103449 0.682789 0.122589 0.110 Uiso 1 1 calc R U . . .
C127 C 0.5852(4) 0.7237(3) 0.0983(4) 0.062(2) Uani 1 1 d . . . . .
H164 H 0.536684 0.724803 0.096151 0.074 Uiso 1 1 calc R U . . .
H165 H 0.602252 0.753747 0.103654 0.074 Uiso 1 1 calc R U . . .
C128 C 0.0497(4) 0.3810(2) 0.1651(4) 0.057(2) Uani 1 1 d . . . . .
H166 H 0.083947 0.366577 0.148751 0.085 Uiso 1 1 calc R U . . .
H167 H 0.007491 0.380928 0.136542 0.085 Uiso 1 1 calc R U . . .
H168 H 0.044117 0.365456 0.199808 0.085 Uiso 1 1 calc R U . . .
C129 C 0.5184(4) 0.8528(3) 0.0458(3) 0.053(2) Uani 1 1 d . . . . .
H169 H 0.534329 0.829668 0.023706 0.079 Uiso 1 1 calc R U . . .
H170 H 0.556554 0.867479 0.070049 0.079 Uiso 1 1 calc R U . . .
H171 H 0.492364 0.873689 0.019036 0.079 Uiso 1 1 calc R U . . .
C130 C -0.1824(5) 0.5365(3) 0.4238(4) 0.068(3) Uani 1 1 d . . . . .
H172 H -0.195801 0.527088 0.459134 0.102 Uiso 1 1 calc R U . . .
H173 H -0.173563 0.510976 0.401907 0.102 Uiso 1 1 calc R U . . .
H174 H -0.218292 0.553596 0.400140 0.102 Uiso 1 1 calc R U . . .
C131 C -0.1566(4) 0.7743(3) 0.4787(4) 0.054(2) Uani 1 1 d . . . . .
H175 H -0.189311 0.753098 0.457979 0.065 Uiso 1 1 calc R U . . .
H176 H -0.178395 0.803090 0.475405 0.065 Uiso 1 1 calc R U . . .
C132 C -0.1373(5) 0.7614(3) 0.5436(5) 0.069(3) Uani 1 1 d . . . . .
H177 H -0.104734 0.737307 0.548460 0.082 Uiso 1 1 calc R U . . .
H178 H -0.177366 0.750966 0.556356 0.082 Uiso 1 1 calc R U . . .
C133 C 0.3496(4) 1.0630(3) 0.2119(6) 0.108(5) Uani 1 1 d D . . . .
H179 H 0.307449 1.078346 0.195683 0.130 Uiso 1 1 calc R U . . .
H180 H 0.365026 1.073660 0.251900 0.130 Uiso 1 1 calc R U . . .
C134 C 0.4942(6) 0.4444(3) 0.0556(5) 0.084(3) Uani 1 1 d . . . . .
H210 H 0.501819 0.462948 0.024064 0.125 Uiso 1 1 calc R U . . .
H211 H 0.463311 0.421048 0.039691 0.125 Uiso 1 1 calc R U . . .
H212 H 0.536495 0.431826 0.075815 0.125 Uiso 1 1 calc R U . . .
C135 C 0.7303(5) 0.9033(3) 0.3905(6) 0.111(5) Uani 1 1 d . . . . .
H183 H 0.708429 0.928348 0.404807 0.133 Uiso 1 1 calc R U . . .
H184 H 0.728076 0.907800 0.348754 0.133 Uiso 1 1 calc R U . . .
C136 C 0.6675(5) 0.7199(4) 0.0302(4) 0.079(3) Uani 1 1 d . . . . .
H185 H 0.669649 0.751313 0.024624 0.118 Uiso 1 1 calc R U . . .
H186 H 0.674442 0.704963 -0.004555 0.118 Uiso 1 1 calc R U . . .
H187 H 0.702168 0.711178 0.063368 0.118 Uiso 1 1 calc R U . . .
C137 C 0.2164(6) 0.9072(3) 0.6109(4) 0.087(4) Uani 1 1 d . . . . .
H188 H 0.255108 0.916824 0.639895 0.131 Uiso 1 1 calc R U . . .
H189 H 0.229960 0.884315 0.587120 0.131 Uiso 1 1 calc R U . . .
H190 H 0.182417 0.895900 0.630317 0.131 Uiso 1 1 calc R U . . .
C138 C 0.4078(5) 1.1232(2) 0.1658(4) 0.068(3) Uani 1 1 d . . . . .
H191 H 0.365953 1.139261 0.161851 0.102 Uiso 1 1 calc R U . . .
H192 H 0.422995 1.124609 0.129371 0.102 Uiso 1 1 calc R U . . .
H193 H 0.441476 1.136042 0.196775 0.102 Uiso 1 1 calc R U . . .
C139 C 0.4655(6) 0.4703(3) 0.0963(6) 0.108(5) Uani 1 1 d . . . . .
H194 H 0.458790 0.451721 0.128571 0.129 Uiso 1 1 calc R U . . .
H195 H 0.421515 0.481645 0.076316 0.129 Uiso 1 1 calc R U . . .
C140 C 0.5964(5) 0.7073(4) 0.0417(5) 0.089(3) Uani 1 1 d . . . . .
H196 H 0.561541 0.719300 0.010182 0.106 Uiso 1 1 calc R U . . .
H197 H 0.591889 0.675355 0.040740 0.106 Uiso 1 1 calc R U . . .
C141 C 0.3969(5) 1.0769(3) 0.1800(7) 0.114(5) Uani 1 1 d D . . . .
H198 H 0.386197 1.061232 0.142740 0.136 Uiso 1 1 calc R U . . .
H199 H 0.440500 1.065796 0.200981 0.136 Uiso 1 1 calc R U . . .
C142 C 0.1545(4) 0.7379(3) 0.1019(4) 0.062(2) Uani 1 1 d . . . . .
H200 H 0.143889 0.761822 0.073482 0.074 Uiso 1 1 calc R U . . .
H201 H 0.163227 0.750876 0.141027 0.074 Uiso 1 1 calc R U . . .
C143 C 0.8066(6) 0.9019(4) 0.4235(6) 0.095(3) Uani 1 1 d . . . . .
H202 H 0.843028 0.899168 0.405087 0.115 Uiso 1 1 calc R U . . .
C144 C 0.6931(5) 0.8629(3) 0.3983(5) 0.079(3) Uani 1 1 d . . . . .
H203 H 0.722839 0.837585 0.398894 0.094 Uiso 1 1 calc R U . . .
H204 H 0.679930 0.864118 0.436124 0.094 Uiso 1 1 calc R U . . .
C145 C 0.8123(7) 0.9051(4) 0.4820(5) 0.115(5) Uani 1 1 d . . . . .
H205 H 0.773571 0.907694 0.497533 0.138 Uiso 1 1 calc R U . . .
H206 H 0.854963 0.904653 0.507088 0.138 Uiso 1 1 calc R U . . .
C146 C -0.1061(6) 0.8011(4) 0.5827(5) 0.088(3) Uani 1 1 d . . . . .
H207 H -0.073819 0.816016 0.564486 0.132 Uiso 1 1 calc R U . . .
H208 H -0.083718 0.790540 0.620873 0.132 Uiso 1 1 calc R U . . .
H209 H -0.141505 0.821367 0.586771 0.132 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
Tb1 N9 2.419(4) . ?
Tb1 N2 2.423(5) . ?
Tb1 N11 2.428(4) . ?
Tb1 N12 2.433(4) . ?
Tb1 N5 2.440(4) . ?
Tb1 N1 2.451(4) . ?
Tb1 N16 2.455(4) . ?
Tb1 N8 2.456(4) . ?
S1 O17 1.423(7) . ?
S1 C137 1.826(9) . ?
S1 C124 1.840(10) . ?
O1 C28 1.365(6) . ?
O1 C66 1.438(7) . ?
N1 C1 1.359(7) . ?
N1 C14 1.377(7) . ?
O2 C44 1.378(6) . ?
O2 C72 1.422(7) . ?
O3 C43 1.370(6) . ?
O3 C49 1.445(7) . ?
O4 C63 1.368(7) . ?
O4 C74 1.440(7) . ?
N2 C13 1.370(7) . ?
N2 C2 1.385(7) . ?
N3 C1 1.325(7) . ?
N3 C5 1.329(7) . ?
O5 C52 1.361(6) . ?
O5 C81 1.427(7) . ?
N4 C31 1.334(7) . ?
N4 C18 1.338(7) . ?
N5 C16 1.366(7) . ?
N5 C25 1.387(7) . ?
N6 C23 1.332(7) . ?
N6 C13 1.346(7) . ?
O6 C65 1.357(6) . ?
O6 C84 1.435(6) . ?
O7 C95 1.371(7) . ?
O7 C88 1.411(7) . ?
N7 C8 1.321(7) . ?
N7 C25 1.338(7) . ?
O8 C57 1.363(7) . ?
O8 C106 1.426(7) . ?
N8 C23 1.360(7) . ?
N8 C5 1.363(7) . ?
N9 C4 1.355(7) . ?
N9 C31 1.381(7) . ?
N10 C26 1.332(7) . ?
N10 C2 1.338(7) . ?
O9 C27 1.387(7) . ?
O9 C116 1.446(8) . ?
O10 C61 1.373(7) . ?
O10 C102 1.431(8) . ?
N11 C33 1.353(7) . ?
N11 C8 1.381(7) . ?
O11 C46 1.368(7) . ?
O11 C78 1.434(7) . ?
O12 C62 1.359(7) . ?
O12 C104 1.433(8) . ?
N12 C26 1.372(7) . ?
N12 C10 1.384(7) . ?
N13 C10 1.330(7) . ?
N13 C14 1.337(7) . ?
O13 C73 1.370(7) . ?
O13 C93 1.432(7) . ?
O14 C51 1.384(7) . ?
O14 C100 1.429(7) . ?
O15 C48 1.366(7) . ?
O15 C94 1.439(7) . ?
N14 C32 1.324(7) . ?
N14 C16 1.338(7) . ?
N15 C4 1.336(7) . ?
N15 C33 1.343(7) . ?
N16 C32 1.362(7) . ?
N16 C18 1.374(7) . ?
O16 C144 1.371(10) . ?
O16 C56 1.373(7) . ?
C1 C29 1.470(8) . ?
C2 C11 1.449(8) . ?
N17 C111 1.509(8) . ?
N17 C79 1.517(7) . ?
N17 C68 1.527(8) . ?
N17 C82 1.544(8) . ?
C3 C15 1.384(7) . ?
C3 C34 1.394(8) . ?
C3 C16 1.455(7) . ?
C4 C9 1.474(7) . ?
C5 C6 1.470(7) . ?
C6 C35 1.384(8) . ?
C6 C38 1.385(7) . ?
C7 C29 1.381(7) . ?
C7 C17 1.402(8) . ?
C7 C14 1.459(7) . ?
C8 C24 1.474(7) . ?
C9 C55 1.383(8) . ?
C9 C19 1.383(8) . ?
C10 C12 1.454(7) . ?
C11 C22 1.393(7) . ?
C11 C64 1.396(8) . ?
C12 C21 1.384(8) . ?
C12 C60 1.387(8) . ?
C13 C22 1.444(7) . ?
C15 C50 1.400(8) . ?
C15 C25 1.445(7) . ?
C17 C27 1.361(8) . ?
C17 H17 0.9300 . ?
C18 C20 1.447(7) . ?
C19 C53 1.399(8) . ?
C19 C31 1.452(8) . ?
C20 C30 1.395(8) . ?
C20 C47 1.404(8) . ?
C21 C40 1.393(7) . ?
C21 C26 1.473(7) . ?
C22 C58 1.394(8) . ?
C23 C35 1.472(7) . ?
C24 C42 1.385(7) . ?
C24 C41 1.391(7) . ?
C27 C62 1.420(8) . ?
C28 C34 1.388(8) . ?
C28 C51 1.422(8) . ?
C29 C45 1.384(8) . ?
C30 C37 1.388(8) . ?
C30 C32 1.472(8) . ?
C33 C42 1.456(7) . ?
C34 H34 0.9300 . ?
C35 C54 1.393(8) . ?
C36 C79 1.524(8) . ?
C36 C59 1.530(8) . ?
C36 H36 0.9700 . ?
C36 H36A 0.9700 . ?
C37 C61 1.405(8) . ?
C37 H37 0.9300 . ?
C38 C73 1.375(8) . ?
C38 H38 0.9300 . ?
C39 C42 1.377(8) . ?
C39 C63 1.392(8) . ?
C39 H39 0.9300 . ?
C40 C65 1.381(8) . ?
C40 H40 0.9300 . ?
C41 C43 1.375(8) . ?
C41 H41 0.9300 . ?
C43 C63 1.421(8) . ?
C44 C55 1.377(8) . ?
C44 C46 1.424(8) . ?
C45 C62 1.389(8) . ?
C45 H45 0.9300 . ?
C46 C53 1.369(8) . ?
C47 C95 1.391(8) . ?
C47 H47 0.9300 . ?
C48 C64 1.397(8) . ?
C48 C56 1.423(8) . ?
C49 C71 1.506(8) . ?
C49 H49 0.9700 . ?
C49 H49A 0.9700 . ?
C50 C51 1.374(8) . ?
C50 H50 0.9300 . ?
C52 C60 1.386(8) . ?
C52 C65 1.423(8) . ?
C53 H53 0.9300 . ?
C54 C57 1.397(8) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 C58 1.375(8) . ?
C57 C73 1.419(8) . ?
C58 H58 0.9300 . ?
C59 C87 1.529(9) . ?
C59 H59 0.9700 . ?
C59 H59A 0.9700 . ?
C60 H60 0.9300 . ?
C61 C95 1.404(8) . ?
C64 H64 0.9300 . ?
C66 C97 1.519(8) . ?
C66 H66 0.9700 . ?
C66 H66A 0.9700 . ?
C67 C84 1.501(7) . ?
C67 C86 1.506(8) . ?
C67 H67 0.9700 . ?
C67 H67A 0.9700 . ?
C68 C69 1.514(9) . ?
C68 H68 0.9700 . ?
C68 H68A 0.9700 . ?
C69 C120 1.507(9) . ?
C69 H69 0.9700 . ?
C69 H69A 0.9700 . ?
C70 C89 1.506(9) . ?
C70 C81 1.515(8) . ?
C70 H70 0.9700 . ?
C70 H70A 0.9700 . ?
C71 C80 1.519(8) . ?
C71 H71 0.9700 . ?
C71 H71A 0.9700 . ?
C72 C77 1.518(8) . ?
C72 H72 0.9700 . ?
C72 H72A 0.9700 . ?
C74 C91 1.501(8) . ?
C74 H74 0.9700 . ?
C74 H74A 0.9700 . ?
C75 C121 1.493(10) . ?
C75 C82 1.563(9) . ?
C75 H75 0.9700 . ?
C75 H75A 0.9700 . ?
C76 C92 1.491(9) . ?
C76 C103 1.533(9) . ?
C76 H76 0.9700 . ?
C76 H76A 0.9700 . ?
C77 C98 1.520(8) . ?
C77 H77 0.9700 . ?
C77 H77A 0.9700 . ?
C78 C85 1.511(8) . ?
C78 H78 0.9700 . ?
C78 H78A 0.9700 . ?
C79 H79 0.9700 . ?
C79 H79A 0.9700 . ?
C80 C110 1.516(9) . ?
C80 H80 0.9700 . ?
C80 H80A 0.9700 . ?
C81 H81 0.9700 . ?
C81 H81A 0.9700 . ?
C82 H82 0.9700 . ?
C82 H82A 0.9700 . ?
C83 C94 1.510(9) . ?
C83 C105 1.516(9) . ?
C83 H83 0.9700 . ?
C83 H83A 0.9700 . ?
C84 H84 0.9700 . ?
C84 H84A 0.9700 . ?
C85 C118 1.527(9) . ?
C85 H85 0.9700 . ?
C85 H85A 0.9700 . ?
C86 C90 1.523(8) . ?
C86 H86 0.9700 . ?
C86 H86A 0.9700 . ?
C87 H87 0.9600 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C88 C112 1.514(8) . ?
C88 H88 0.9700 . ?
C88 H88A 0.9700 . ?
C89 C109 1.509(8) . ?
C89 H89 0.9700 . ?
C89 H89A 0.9700 . ?
C90 H90 0.9600 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C91 C108 1.483(9) . ?
C91 H91 0.9700 . ?
C91 H91A 0.9700 . ?
C92 C93 1.526(8) . ?
C92 H92 0.9700 . ?
C92 H92A 0.9700 . ?
C93 H93 0.9700 . ?
C93 H93A 0.9700 . ?
C94 H94 0.9700 . ?
C94 H94A 0.9700 . ?
C96 C98 1.527(8) . ?
C96 H96 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C97 C99 1.538(9) . ?
C97 H97 0.9700 . ?
C97 H97A 0.9700 . ?
C98 H98 0.9700 . ?
C98 H98A 0.9700 . ?
C99 C122 1.499(10) . ?
C99 H99 0.9700 . ?
C99 H99A 0.9700 . ?
C100 C133 1.483(9) . ?
C100 H100 0.9700 . ?
C100 H101 0.9700 . ?
C101 C113 1.510(10) . ?
C101 C106 1.529(8) . ?
C101 H102 0.9700 . ?
C101 H103 0.9700 . ?
C102 C127 1.496(11) . ?
C102 H104 0.9700 . ?
C102 H105 0.9700 . ?
C103 H106 0.9600 . ?
C103 H107 0.9600 . ?
C103 H108 0.9600 . ?
C104 C131 1.511(9) . ?
C104 H109 0.9700 . ?
C104 H110 0.9700 . ?
C105 C119 1.521(9) . ?
C105 H111 0.9700 . ?
C105 H112 0.9700 . ?
C106 H113 0.9700 . ?
C106 H114 0.9700 . ?
C107 C108 1.535(9) . ?
C107 H115 0.9600 . ?
C107 H116 0.9600 . ?
C107 H117 0.9600 . ?
C108 H118 0.9700 . ?
C108 H119 0.9700 . ?
C109 H120 0.9600 . ?
C109 H121 0.9600 . ?
C109 H122 0.9600 . ?
C110 H123 0.9600 . ?
C110 H124 0.9600 . ?
C110 H125 0.9600 . ?
C111 C123 1.502(10) . ?
C111 H126 0.9700 . ?
C111 H127 0.9700 . ?
C112 C139 1.654(13) . ?
C112 H128 0.9700 . ?
C112 H129 0.9700 . ?
C113 C125 1.474(12) . ?
C113 H130 0.9700 . ?
C113 H131 0.9700 . ?
C114 C116 1.496(9) . ?
C114 C115 1.513(10) . ?
C114 H132 0.9700 . ?
C114 H133 0.9700 . ?
C115 C130 1.506(10) . ?
C115 H134 0.9700 . ?
C115 H135 0.9700 . ?
C116 H136 0.9700 . ?
C116 H137 0.9700 . ?
C117 C121 1.548(10) . ?
C117 H138 0.9600 . ?
C117 H139 0.9600 . ?
C117 H140 0.9600 . ?
C118 C128 1.506(9) . ?
C118 H141 0.9700 . ?
C118 H142 0.9700 . ?
C119 H143 0.9600 . ?
C119 H144 0.9600 . ?
C119 H145 0.9600 . ?
C120 C129 1.505(10) . ?
C120 H146 0.9700 . ?
C120 H147 0.9700 . ?
C121 H148 0.9700 . ?
C121 H149 0.9700 . ?
C122 H150 0.9600 . ?
C122 H151 0.9600 . ?
C122 H152 0.9600 . ?
C123 C142 1.502(11) . ?
C123 H153 0.9700 . ?
C123 H154 0.9700 . ?
C124 H155 0.9600 . ?
C124 H156 0.9600 . ?
C124 H157 0.9600 . ?
C125 H158 0.9600 . ?
C125 H159 0.9600 . ?
C125 H160 0.9600 . ?
C126 C142 1.541(10) . ?
C126 H161 0.9600 . ?
C126 H162 0.9600 . ?
C126 H163 0.9600 . ?
C127 C140 1.465(12) . ?
C127 H164 0.9700 . ?
C127 H165 0.9700 . ?
C128 H166 0.9600 . ?
C128 H167 0.9600 . ?
C128 H168 0.9600 . ?
C129 H169 0.9600 . ?
C129 H170 0.9600 . ?
C129 H171 0.9600 . ?
C130 H172 0.9600 . ?
C130 H173 0.9600 . ?
C130 H174 0.9600 . ?
C131 C132 1.523(12) . ?
C131 H175 0.9700 . ?
C131 H176 0.9700 . ?
C132 C146 1.555(13) . ?
C132 H177 0.9700 . ?
C132 H178 0.9700 . ?
C133 C141 1.391(9) . ?
C133 H179 0.9700 . ?
C133 H180 0.9700 . ?
C134 C139 1.441(11) . ?
C134 H210 0.9600 . ?
C134 H211 0.9600 . ?
C134 H212 0.9600 . ?
C135 C144 1.465(12) . ?
C135 C143 1.565(14) . ?
C135 H183 0.9700 . ?
C135 H184 0.9700 . ?
C136 C140 1.560(13) . ?
C136 H185 0.9600 . ?
C136 H186 0.9600 . ?
C136 H187 0.9600 . ?
C137 H188 0.9600 . ?
C137 H189 0.9600 . ?
C137 H190 0.9600 . ?
C138 C141 1.464(10) . ?
C138 H191 0.9600 . ?
C138 H192 0.9600 . ?
C138 H193 0.9600 . ?
C139 H194 0.9700 . ?
C139 H195 0.9700 . ?
C140 H196 0.9700 . ?
C140 H197 0.9700 . ?
C141 H198 0.9700 . ?
C141 H199 0.9700 . ?
C142 H200 0.9700 . ?
C142 H201 0.9700 . ?
C143 C145 1.342(15) . ?
C143 H202 0.9300 . ?
C144 H203 0.9700 . ?
C144 H204 0.9700 . ?
C145 H205 0.9300 . ?
C145 H206 0.9300 . ?
C146 H207 0.9600 . ?
C146 H208 0.9600 . ?
C146 H209 0.9600 . ?

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
N9 Tb1 N2 143.67(15) . . ?
N9 Tb1 N11 70.67(14) . . ?
N2 Tb1 N11 143.85(15) . . ?
N9 Tb1 N12 82.62(15) . . ?
N2 Tb1 N12 69.91(15) . . ?
N11 Tb1 N12 143.14(15) . . ?
N9 Tb1 N5 107.60(15) . . ?
N2 Tb1 N5 84.11(15) . . ?
N11 Tb1 N5 70.26(14) . . ?
N12 Tb1 N5 144.32(14) . . ?
N9 Tb1 N1 83.76(15) . . ?
N2 Tb1 N1 107.24(15) . . ?
N11 Tb1 N1 82.21(14) . . ?
N12 Tb1 N1 69.75(14) . . ?
N5 Tb1 N1 143.81(14) . . ?
N9 Tb1 N16 70.05(15) . . ?
N2 Tb1 N16 82.97(15) . . ?
N11 Tb1 N16 109.99(14) . . ?
N12 Tb1 N16 82.76(14) . . ?
N5 Tb1 N16 69.80(14) . . ?
N1 Tb1 N16 144.24(15) . . ?
N9 Tb1 N8 144.34(15) . . ?
N2 Tb1 N8 69.58(15) . . ?
N11 Tb1 N8 82.10(15) . . ?
N12 Tb1 N8 108.63(15) . . ?
N5 Tb1 N8 83.21(14) . . ?
N1 Tb1 N8 69.79(14) . . ?
N16 Tb1 N8 143.31(15) . . ?
O17 S1 C137 109.3(4) . . ?
O17 S1 C124 108.0(4) . . ?
C137 S1 C124 91.5(5) . . ?
C28 O1 C66 117.0(4) . . ?
C1 N1 C14 108.0(4) . . ?
C1 N1 Tb1 124.0(3) . . ?
C14 N1 Tb1 121.2(3) . . ?
C44 O2 C72 116.9(4) . . ?
C43 O3 C49 115.7(4) . . ?
C63 O4 C74 115.2(4) . . ?
C13 N2 C2 107.5(4) . . ?
C13 N2 Tb1 120.2(3) . . ?
C2 N2 Tb1 119.8(4) . . ?
C1 N3 C5 122.2(5) . . ?
C52 O5 C81 117.7(4) . . ?
C31 N4 C18 122.9(5) . . ?
C16 N5 C25 107.1(4) . . ?
C16 N5 Tb1 120.9(3) . . ?
C25 N5 Tb1 122.2(3) . . ?
C23 N6 C13 122.8(4) . . ?
C65 O6 C84 118.8(4) . . ?
C95 O7 C88 116.9(4) . . ?
C8 N7 C25 123.5(5) . . ?
C57 O8 C106 117.6(5) . . ?
C23 N8 C5 109.3(4) . . ?
C23 N8 Tb1 121.9(3) . . ?
C5 N8 Tb1 122.9(4) . . ?
C4 N9 C31 107.3(4) . . ?
C4 N9 Tb1 119.5(3) . . ?
C31 N9 Tb1 122.6(3) . . ?
C26 N10 C2 123.0(5) . . ?
C27 O9 C116 114.7(5) . . ?
C61 O10 C102 118.8(5) . . ?
C33 N11 C8 108.2(4) . . ?
C33 N11 Tb1 123.4(3) . . ?
C8 N11 Tb1 125.8(3) . . ?
C46 O11 C78 116.7(4) . . ?
C62 O12 C104 119.0(5) . . ?
C26 N12 C10 107.8(4) . . ?
C26 N12 Tb1 122.3(3) . . ?
C10 N12 Tb1 122.0(3) . . ?
C10 N13 C14 122.7(5) . . ?
C73 O13 C93 116.8(4) . . ?
C51 O14 C100 116.8(4) . . ?
C48 O15 C94 118.3(5) . . ?
C32 N14 C16 122.1(4) . . ?
C4 N15 C33 122.1(4) . . ?
C32 N16 C18 108.7(4) . . ?
C32 N16 Tb1 123.6(3) . . ?
C18 N16 Tb1 125.1(3) . . ?
C144 O16 C56 116.7(6) . . ?
N3 C1 N1 128.6(5) . . ?
N3 C1 C29 121.4(5) . . ?
N1 C1 C29 109.9(5) . . ?
N10 C2 N2 127.2(5) . . ?
N10 C2 C11 123.3(5) . . ?
N2 C2 C11 109.4(5) . . ?
C111 N17 C79 111.7(5) . . ?
C111 N17 C68 107.4(5) . . ?
C79 N17 C68 111.1(5) . . ?
C111 N17 C82 111.6(5) . . ?
C79 N17 C82 105.4(5) . . ?
C68 N17 C82 109.6(5) . . ?
C15 C3 C34 122.6(5) . . ?
C15 C3 C16 106.3(5) . . ?
C34 C3 C16 131.0(5) . . ?
N15 C4 N9 128.2(5) . . ?
N15 C4 C9 121.5(5) . . ?
N9 C4 C9 110.2(5) . . ?
N3 C5 N8 129.7(5) . . ?
N3 C5 C6 121.5(5) . . ?
N8 C5 C6 108.7(5) . . ?
C35 C6 C38 123.2(5) . . ?
C35 C6 C5 106.7(5) . . ?
C38 C6 C5 130.1(5) . . ?
C29 C7 C17 119.7(5) . . ?
C29 C7 C14 107.4(5) . . ?
C17 C7 C14 133.0(5) . . ?
N7 C8 N11 128.3(5) . . ?
N7 C8 C24 123.3(5) . . ?
N11 C8 C24 108.3(5) . . ?
C55 C9 C19 122.8(5) . . ?
C55 C9 C4 131.5(5) . . ?
C19 C9 C4 105.7(5) . . ?
N13 C10 N12 127.6(5) . . ?
N13 C10 C12 123.1(5) . . ?
N12 C10 C12 109.3(5) . . ?
C22 C11 C64 121.9(5) . . ?
C22 C11 C2 106.3(5) . . ?
C64 C11 C2 131.7(5) . . ?
C21 C12 C60 122.7(5) . . ?
C21 C12 C10 107.1(5) . . ?
C60 C12 C10 130.2(5) . . ?
N6 C13 N2 127.6(5) . . ?
N6 C13 C22 122.8(5) . . ?
N2 C13 C22 109.7(5) . . ?
N13 C14 N1 128.4(5) . . ?
N13 C14 C7 122.7(5) . . ?
N1 C14 C7 108.8(4) . . ?
C3 C15 C50 120.1(5) . . ?
C3 C15 C25 106.9(5) . . ?
C50 C15 C25 133.0(5) . . ?
N14 C16 N5 127.5(5) . . ?
N14 C16 C3 122.2(5) . . ?
N5 C16 C3 110.0(4) . . ?
C27 C17 C7 118.7(5) . . ?
C27 C17 H17 120.6 . . ?
C7 C17 H17 120.6 . . ?
N4 C18 N16 128.1(5) . . ?
N4 C18 C20 122.5(5) . . ?
N16 C18 C20 109.4(5) . . ?
C9 C19 C53 120.4(5) . . ?
C9 C19 C31 106.8(5) . . ?
C53 C19 C31 132.7(5) . . ?
C30 C20 C47 120.3(5) . . ?
C30 C20 C18 106.8(5) . . ?
C47 C20 C18 132.6(5) . . ?
C12 C21 C40 120.4(5) . . ?
C12 C21 C26 106.4(5) . . ?
C40 C21 C26 133.2(5) . . ?
C11 C22 C58 120.8(5) . . ?
C11 C22 C13 107.0(5) . . ?
C58 C22 C13 132.0(5) . . ?
N6 C23 N8 127.7(5) . . ?
N6 C23 C35 123.3(5) . . ?
N8 C23 C35 108.9(5) . . ?
C42 C24 C41 120.9(5) . . ?
C42 C24 C8 106.8(5) . . ?
C41 C24 C8 132.1(5) . . ?
N7 C25 N5 126.8(5) . . ?
N7 C25 C15 123.7(5) . . ?
N5 C25 C15 109.4(5) . . ?
N10 C26 N12 127.8(5) . . ?
N10 C26 C21 123.0(5) . . ?
N12 C26 C21 109.2(5) . . ?
C17 C27 O9 119.3(5) . . ?
C17 C27 C62 121.2(5) . . ?
O9 C27 C62 119.2(5) . . ?
O1 C28 C34 124.6(5) . . ?
O1 C28 C51 115.6(5) . . ?
C34 C28 C51 119.8(5) . . ?
C7 C29 C45 122.7(5) . . ?
C7 C29 C1 105.7(5) . . ?
C45 C29 C1 131.7(5) . . ?
C37 C30 C20 122.5(5) . . ?
C37 C30 C32 131.2(5) . . ?
C20 C30 C32 106.2(5) . . ?
N4 C31 N9 127.1(5) . . ?
N4 C31 C19 123.1(5) . . ?
N9 C31 C19 109.7(5) . . ?
N14 C32 N16 129.6(5) . . ?
N14 C32 C30 121.3(5) . . ?
N16 C32 C30 108.9(5) . . ?
N15 C33 N11 128.4(5) . . ?
N15 C33 C42 121.0(5) . . ?
N11 C33 C42 110.5(5) . . ?
C28 C34 C3 117.6(5) . . ?
C28 C34 H34 121.2 . . ?
C3 C34 H34 121.2 . . ?
C6 C35 C54 120.4(5) . . ?
C6 C35 C23 106.3(5) . . ?
C54 C35 C23 133.2(5) . . ?
C79 C36 C59 109.8(5) . . ?
C79 C36 H36 109.7 . . ?
C59 C36 H36 109.7 . . ?
C79 C36 H36A 109.7 . . ?
C59 C36 H36A 109.7 . . ?
H36 C36 H36A 108.2 . . ?
C30 C37 C61 117.1(5) . . ?
C30 C37 H37 121.4 . . ?
C61 C37 H37 121.4 . . ?
C73 C38 C6 117.2(5) . . ?
C73 C38 H38 121.4 . . ?
C6 C38 H38 121.4 . . ?
C42 C39 C63 118.7(5) . . ?
C42 C39 H39 120.7 . . ?
C63 C39 H39 120.7 . . ?
C65 C40 C21 118.2(5) . . ?
C65 C40 H40 120.9 . . ?
C21 C40 H40 120.9 . . ?
C43 C41 C24 118.3(5) . . ?
C43 C41 H41 120.8 . . ?
C24 C41 H41 120.8 . . ?
C39 C42 C24 121.4(5) . . ?
C39 C42 C33 132.4(5) . . ?
C24 C42 C33 106.1(5) . . ?
O3 C43 C41 125.0(5) . . ?
O3 C43 C63 114.0(5) . . ?
C41 C43 C63 120.9(5) . . ?
C55 C44 O2 124.3(5) . . ?
C55 C44 C46 121.1(5) . . ?
O2 C44 C46 114.6(5) . . ?
C29 C45 C62 117.5(5) . . ?
C29 C45 H45 121.2 . . ?
C62 C45 H45 121.2 . . ?
O11 C46 C53 124.5(5) . . ?
O11 C46 C44 114.5(5) . . ?
C53 C46 C44 121.0(5) . . ?
C95 C47 C20 117.7(5) . . ?
C95 C47 H47 121.1 . . ?
C20 C47 H47 121.1 . . ?
O15 C48 C64 124.3(6) . . ?
O15 C48 C56 114.3(5) . . ?
C64 C48 C56 121.3(5) . . ?
O3 C49 C71 108.0(4) . . ?
O3 C49 H49 110.1 . . ?
C71 C49 H49 110.1 . . ?
O3 C49 H49A 110.1 . . ?
C71 C49 H49A 110.1 . . ?
H49 C49 H49A 108.4 . . ?
C51 C50 C15 118.1(5) . . ?
C51 C50 H50 120.9 . . ?
C15 C50 H50 120.9 . . ?
C50 C51 O14 124.8(5) . . ?
C50 C51 C28 121.8(5) . . ?
O14 C51 C28 113.3(5) . . ?
O5 C52 C60 126.1(5) . . ?
O5 C52 C65 113.2(5) . . ?
C60 C52 C65 120.6(5) . . ?
C46 C53 C19 117.8(5) . . ?
C46 C53 H53 121.1 . . ?
C19 C53 H53 121.1 . . ?
C35 C54 C57 117.1(5) . . ?
C35 C54 H54 121.4 . . ?
C57 C54 H54 121.4 . . ?
C44 C55 C9 116.9(5) . . ?
C44 C55 H55 121.6 . . ?
C9 C55 H55 121.6 . . ?
O16 C56 C58 119.7(5) . . ?
O16 C56 C48 119.9(5) . . ?
C58 C56 C48 120.3(5) . . ?
O8 C57 C54 124.9(5) . . ?
O8 C57 C73 113.6(5) . . ?
C54 C57 C73 121.4(5) . . ?
C56 C58 C22 118.7(5) . . ?
C56 C58 H58 120.6 . . ?
C22 C58 H58 120.6 . . ?
C87 C59 C36 110.7(5) . . ?
C87 C59 H59 109.5 . . ?
C36 C59 H59 109.5 . . ?
C87 C59 H59A 109.5 . . ?
C36 C59 H59A 109.5 . . ?
H59 C59 H59A 108.1 . . ?
C52 C60 C12 117.2(5) . . ?
C52 C60 H60 121.4 . . ?
C12 C60 H60 121.4 . . ?
O10 C61 C95 115.3(5) . . ?
O10 C61 C37 124.0(5) . . ?
C95 C61 C37 120.7(5) . . ?
O12 C62 C45 125.3(5) . . ?
O12 C62 C27 114.7(5) . . ?
C45 C62 C27 120.1(5) . . ?
O4 C63 C39 124.4(5) . . ?
O4 C63 C43 116.0(5) . . ?
C39 C63 C43 119.6(5) . . ?
C11 C64 C48 116.9(5) . . ?
C11 C64 H64 121.6 . . ?
C48 C64 H64 121.6 . . ?
O6 C65 C40 126.1(5) . . ?
O6 C65 C52 113.1(5) . . ?
C40 C65 C52 120.8(5) . . ?
O1 C66 C97 109.2(5) . . ?
O1 C66 H66 109.8 . . ?
C97 C66 H66 109.8 . . ?
O1 C66 H66A 109.8 . . ?
C97 C66 H66A 109.8 . . ?
H66 C66 H66A 108.3 . . ?
C84 C67 C86 113.0(5) . . ?
C84 C67 H67 109.0 . . ?
C86 C67 H67 109.0 . . ?
C84 C67 H67A 109.0 . . ?
C86 C67 H67A 109.0 . . ?
H67 C67 H67A 107.8 . . ?
C69 C68 N17 117.6(5) . . ?
C69 C68 H68 107.9 . . ?
N17 C68 H68 107.9 . . ?
C69 C68 H68A 107.9 . . ?
N17 C68 H68A 107.9 . . ?
H68 C68 H68A 107.2 . . ?
C120 C69 C68 110.1(5) . . ?
C120 C69 H69 109.6 . . ?
C68 C69 H69 109.6 . . ?
C120 C69 H69A 109.6 . . ?
C68 C69 H69A 109.6 . . ?
H69 C69 H69A 108.2 . . ?
C89 C70 C81 114.9(5) . . ?
C89 C70 H70 108.5 . . ?
C81 C70 H70 108.5 . . ?
C89 C70 H70A 108.5 . . ?
C81 C70 H70A 108.5 . . ?
H70 C70 H70A 107.5 . . ?
C49 C71 C80 110.7(5) . . ?
C49 C71 H71 109.5 . . ?
C80 C71 H71 109.5 . . ?
C49 C71 H71A 109.5 . . ?
C80 C71 H71A 109.5 . . ?
H71 C71 H71A 108.1 . . ?
O2 C72 C77 107.2(5) . . ?
O2 C72 H72 110.3 . . ?
C77 C72 H72 110.3 . . ?
O2 C72 H72A 110.3 . . ?
C77 C72 H72A 110.3 . . ?
H72 C72 H72A 108.5 . . ?
O13 C73 C38 124.8(5) . . ?
O13 C73 C57 114.6(5) . . ?
C38 C73 C57 120.6(5) . . ?
O4 C74 C91 109.4(5) . . ?
O4 C74 H74 109.8 . . ?
C91 C74 H74 109.8 . . ?
O4 C74 H74A 109.8 . . ?
C91 C74 H74A 109.8 . . ?
H74 C74 H74A 108.2 . . ?
C121 C75 C82 116.0(6) . . ?
C121 C75 H75 108.3 . . ?
C82 C75 H75 108.3 . . ?
C121 C75 H75A 108.3 . . ?
C82 C75 H75A 108.3 . . ?
H75 C75 H75A 107.4 . . ?
C92 C76 C103 111.6(6) . . ?
C92 C76 H76 109.3 . . ?
C103 C76 H76 109.3 . . ?
C92 C76 H76A 109.3 . . ?
C103 C76 H76A 109.3 . . ?
H76 C76 H76A 108.0 . . ?
C72 C77 C98 113.6(5) . . ?
C72 C77 H77 108.8 . . ?
C98 C77 H77 108.8 . . ?
C72 C77 H77A 108.8 . . ?
C98 C77 H77A 108.8 . . ?
H77 C77 H77A 107.7 . . ?
O11 C78 C85 107.9(5) . . ?
O11 C78 H78 110.1 . . ?
C85 C78 H78 110.1 . . ?
O11 C78 H78A 110.1 . . ?
C85 C78 H78A 110.1 . . ?
H78 C78 H78A 108.4 . . ?
N17 C79 C36 115.2(5) . . ?
N17 C79 H79 108.5 . . ?
C36 C79 H79 108.5 . . ?
N17 C79 H79A 108.5 . . ?
C36 C79 H79A 108.5 . . ?
H79 C79 H79A 107.5 . . ?
C110 C80 C71 112.7(5) . . ?
C110 C80 H80 109.1 . . ?
C71 C80 H80 109.1 . . ?
C110 C80 H80A 109.1 . . ?
C71 C80 H80A 109.1 . . ?
H80 C80 H80A 107.8 . . ?
O5 C81 C70 106.7(5) . . ?
O5 C81 H81 110.4 . . ?
C70 C81 H81 110.4 . . ?
O5 C81 H81A 110.4 . . ?
C70 C81 H81A 110.4 . . ?
H81 C81 H81A 108.6 . . ?
N17 C82 C75 115.3(5) . . ?
N17 C82 H82 108.5 . . ?
C75 C82 H82 108.5 . . ?
N17 C82 H82A 108.5 . . ?
C75 C82 H82A 108.5 . . ?
H82 C82 H82A 107.5 . . ?
C94 C83 C105 112.7(6) . . ?
C94 C83 H83 109.1 . . ?
C105 C83 H83 109.1 . . ?
C94 C83 H83A 109.1 . . ?
C105 C83 H83A 109.1 . . ?
H83 C83 H83A 107.8 . . ?
O6 C84 C67 106.9(4) . . ?
O6 C84 H84 110.3 . . ?
C67 C84 H84 110.3 . . ?
O6 C84 H84A 110.3 . . ?
C67 C84 H84A 110.3 . . ?
H84 C84 H84A 108.6 . . ?
C78 C85 C118 113.7(5) . . ?
C78 C85 H85 108.8 . . ?
C118 C85 H85 108.8 . . ?
C78 C85 H85A 108.8 . . ?
C118 C85 H85A 108.8 . . ?
H85 C85 H85A 107.7 . . ?
C67 C86 C90 111.7(5) . . ?
C67 C86 H86 109.3 . . ?
C90 C86 H86 109.3 . . ?
C67 C86 H86A 109.3 . . ?
C90 C86 H86A 109.3 . . ?
H86 C86 H86A 107.9 . . ?
C59 C87 H87 109.5 . . ?
C59 C87 H87A 109.5 . . ?
H87 C87 H87A 109.5 . . ?
C59 C87 H87B 109.5 . . ?
H87 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
O7 C88 C112 107.1(5) . . ?
O7 C88 H88 110.3 . . ?
C112 C88 H88 110.3 . . ?
O7 C88 H88A 110.3 . . ?
C112 C88 H88A 110.3 . . ?
H88 C88 H88A 108.5 . . ?
C70 C89 C109 114.0(6) . . ?
C70 C89 H89 108.8 . . ?
C109 C89 H89 108.8 . . ?
C70 C89 H89A 108.8 . . ?
C109 C89 H89A 108.8 . . ?
H89 C89 H89A 107.6 . . ?
C86 C90 H90 109.5 . . ?
C86 C90 H90A 109.5 . . ?
H90 C90 H90A 109.5 . . ?
C86 C90 H90B 109.5 . . ?
H90 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C108 C91 C74 114.1(6) . . ?
C108 C91 H91 108.7 . . ?
C74 C91 H91 108.7 . . ?
C108 C91 H91A 108.7 . . ?
C74 C91 H91A 108.7 . . ?
H91 C91 H91A 107.6 . . ?
C76 C92 C93 114.1(5) . . ?
C76 C92 H92 108.7 . . ?
C93 C92 H92 108.7 . . ?
C76 C92 H92A 108.7 . . ?
C93 C92 H92A 108.7 . . ?
H92 C92 H92A 107.6 . . ?
O13 C93 C92 108.2(5) . . ?
O13 C93 H93 110.0 . . ?
C92 C93 H93 110.0 . . ?
O13 C93 H93A 110.0 . . ?
C92 C93 H93A 110.0 . . ?
H93 C93 H93A 108.4 . . ?
O15 C94 C83 106.9(5) . . ?
O15 C94 H94 110.3 . . ?
C83 C94 H94 110.3 . . ?
O15 C94 H94A 110.3 . . ?
C83 C94 H94A 110.3 . . ?
H94 C94 H94A 108.6 . . ?
O7 C95 C47 123.8(6) . . ?
O7 C95 C61 114.7(5) . . ?
C47 C95 C61 121.5(5) . . ?
C98 C96 H96 109.5 . . ?
C98 C96 H96A 109.5 . . ?
H96 C96 H96A 109.5 . . ?
C98 C96 H96B 109.5 . . ?
H96 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C66 C97 C99 116.0(5) . . ?
C66 C97 H97 108.3 . . ?
C99 C97 H97 108.3 . . ?
C66 C97 H97A 108.3 . . ?
C99 C97 H97A 108.3 . . ?
H97 C97 H97A 107.4 . . ?
C77 C98 C96 110.6(5) . . ?
C77 C98 H98 109.5 . . ?
C96 C98 H98 109.5 . . ?
C77 C98 H98A 109.5 . . ?
C96 C98 H98A 109.5 . . ?
H98 C98 H98A 108.1 . . ?
C122 C99 C97 113.2(6) . . ?
C122 C99 H99 108.9 . . ?
C97 C99 H99 108.9 . . ?
C122 C99 H99A 108.9 . . ?
C97 C99 H99A 108.9 . . ?
H99 C99 H99A 107.8 . . ?
O14 C100 C133 109.7(5) . . ?
O14 C100 H100 109.7 . . ?
C133 C100 H100 109.7 . . ?
O14 C100 H101 109.7 . . ?
C133 C100 H101 109.7 . . ?
H100 C100 H101 108.2 . . ?
C113 C101 C106 114.6(6) . . ?
C113 C101 H102 108.6 . . ?
C106 C101 H102 108.6 . . ?
C113 C101 H103 108.6 . . ?
C106 C101 H103 108.6 . . ?
H102 C101 H103 107.6 . . ?
O10 C102 C127 114.1(7) . . ?
O10 C102 H104 108.7 . . ?
C127 C102 H104 108.7 . . ?
O10 C102 H105 108.7 . . ?
C127 C102 H105 108.7 . . ?
H104 C102 H105 107.6 . . ?
C76 C103 H106 109.5 . . ?
C76 C103 H107 109.5 . . ?
H106 C103 H107 109.5 . . ?
C76 C103 H108 109.5 . . ?
H106 C103 H108 109.5 . . ?
H107 C103 H108 109.5 . . ?
O12 C104 C131 106.9(5) . . ?
O12 C104 H109 110.3 . . ?
C131 C104 H109 110.3 . . ?
O12 C104 H110 110.3 . . ?
C131 C104 H110 110.3 . . ?
H109 C104 H110 108.6 . . ?
C83 C105 C119 112.9(6) . . ?
C83 C105 H111 109.0 . . ?
C119 C105 H111 109.0 . . ?
C83 C105 H112 109.0 . . ?
C119 C105 H112 109.0 . . ?
H111 C105 H112 107.8 . . ?
O8 C106 C101 106.6(5) . . ?
O8 C106 H113 110.4 . . ?
C101 C106 H113 110.4 . . ?
O8 C106 H114 110.4 . . ?
C101 C106 H114 110.4 . . ?
H113 C106 H114 108.6 . . ?
C108 C107 H115 109.5 . . ?
C108 C107 H116 109.5 . . ?
H115 C107 H116 109.5 . . ?
C108 C107 H117 109.5 . . ?
H115 C107 H117 109.5 . . ?
H116 C107 H117 109.5 . . ?
C91 C108 C107 112.4(6) . . ?
C91 C108 H118 109.1 . . ?
C107 C108 H118 109.1 . . ?
C91 C108 H119 109.1 . . ?
C107 C108 H119 109.1 . . ?
H118 C108 H119 107.9 . . ?
C89 C109 H120 109.5 . . ?
C89 C109 H121 109.5 . . ?
H120 C109 H121 109.5 . . ?
C89 C109 H122 109.5 . . ?
H120 C109 H122 109.5 . . ?
H121 C109 H122 109.5 . . ?
C80 C110 H123 109.5 . . ?
C80 C110 H124 109.5 . . ?
H123 C110 H124 109.5 . . ?
C80 C110 H125 109.5 . . ?
H123 C110 H125 109.5 . . ?
H124 C110 H125 109.5 . . ?
C123 C111 N17 119.2(6) . . ?
C123 C111 H126 107.5 . . ?
N17 C111 H126 107.5 . . ?
C123 C111 H127 107.5 . . ?
N17 C111 H127 107.5 . . ?
H126 C111 H127 107.0 . . ?
C88 C112 C139 111.1(6) . . ?
C88 C112 H128 109.4 . . ?
C139 C112 H128 109.4 . . ?
C88 C112 H129 109.4 . . ?
C139 C112 H129 109.4 . . ?
H128 C112 H129 108.0 . . ?
C125 C113 C101 113.0(7) . . ?
C125 C113 H130 109.0 . . ?
C101 C113 H130 109.0 . . ?
C125 C113 H131 109.0 . . ?
C101 C113 H131 109.0 . . ?
H130 C113 H131 107.8 . . ?
C116 C114 C115 114.5(6) . . ?
C116 C114 H132 108.6 . . ?
C115 C114 H132 108.6 . . ?
C116 C114 H133 108.6 . . ?
C115 C114 H133 108.6 . . ?
H132 C114 H133 107.6 . . ?
C130 C115 C114 116.0(7) . . ?
C130 C115 H134 108.3 . . ?
C114 C115 H134 108.3 . . ?
C130 C115 H135 108.3 . . ?
C114 C115 H135 108.3 . . ?
H134 C115 H135 107.4 . . ?
O9 C116 C114 106.2(6) . . ?
O9 C116 H136 110.5 . . ?
C114 C116 H136 110.5 . . ?
O9 C116 H137 110.5 . . ?
C114 C116 H137 110.5 . . ?
H136 C116 H137 108.7 . . ?
C121 C117 H138 109.5 . . ?
C121 C117 H139 109.5 . . ?
H138 C117 H139 109.5 . . ?
C121 C117 H140 109.5 . . ?
H138 C117 H140 109.5 . . ?
H139 C117 H140 109.5 . . ?
C128 C118 C85 113.8(6) . . ?
C128 C118 H141 108.8 . . ?
C85 C118 H141 108.8 . . ?
C128 C118 H142 108.8 . . ?
C85 C118 H142 108.8 . . ?
H141 C118 H142 107.7 . . ?
C105 C119 H143 109.5 . . ?
C105 C119 H144 109.5 . . ?
H143 C119 H144 109.5 . . ?
C105 C119 H145 109.5 . . ?
H143 C119 H145 109.5 . . ?
H144 C119 H145 109.5 . . ?
C129 C120 C69 112.0(6) . . ?
C129 C120 H146 109.2 . . ?
C69 C120 H146 109.2 . . ?
C129 C120 H147 109.2 . . ?
C69 C120 H147 109.2 . . ?
H146 C120 H147 107.9 . . ?
C75 C121 C117 109.4(6) . . ?
C75 C121 H148 109.8 . . ?
C117 C121 H148 109.8 . . ?
C75 C121 H149 109.8 . . ?
C117 C121 H149 109.8 . . ?
H148 C121 H149 108.2 . . ?
C99 C122 H150 109.5 . . ?
C99 C122 H151 109.5 . . ?
H150 C122 H151 109.5 . . ?
C99 C122 H152 109.5 . . ?
H150 C122 H152 109.5 . . ?
H151 C122 H152 109.5 . . ?
C111 C123 C142 118.7(6) . . ?
C111 C123 H153 107.6 . . ?
C142 C123 H153 107.6 . . ?
C111 C123 H154 107.6 . . ?
C142 C123 H154 107.6 . . ?
H153 C123 H154 107.1 . . ?
S1 C124 H155 109.5 . . ?
S1 C124 H156 109.5 . . ?
H155 C124 H156 109.5 . . ?
S1 C124 H157 109.5 . . ?
H155 C124 H157 109.5 . . ?
H156 C124 H157 109.5 . . ?
C113 C125 H158 109.5 . . ?
C113 C125 H159 109.5 . . ?
H158 C125 H159 109.5 . . ?
C113 C125 H160 109.5 . . ?
H158 C125 H160 109.5 . . ?
H159 C125 H160 109.5 . . ?
C142 C126 H161 109.5 . . ?
C142 C126 H162 109.5 . . ?
H161 C126 H162 109.5 . . ?
C142 C126 H163 109.5 . . ?
H161 C126 H163 109.5 . . ?
H162 C126 H163 109.5 . . ?
C140 C127 C102 116.0(8) . . ?
C140 C127 H164 108.3 . . ?
C102 C127 H164 108.3 . . ?
C140 C127 H165 108.3 . . ?
C102 C127 H165 108.3 . . ?
H164 C127 H165 107.4 . . ?
C118 C128 H166 109.5 . . ?
C118 C128 H167 109.5 . . ?
H166 C128 H167 109.5 . . ?
C118 C128 H168 109.5 . . ?
H166 C128 H168 109.5 . . ?
H167 C128 H168 109.5 . . ?
C120 C129 H169 109.5 . . ?
C120 C129 H170 109.5 . . ?
H169 C129 H170 109.5 . . ?
C120 C129 H171 109.5 . . ?
H169 C129 H171 109.5 . . ?
H170 C129 H171 109.5 . . ?
C115 C130 H172 109.5 . . ?
C115 C130 H173 109.5 . . ?
H172 C130 H173 109.5 . . ?
C115 C130 H174 109.5 . . ?
H172 C130 H174 109.5 . . ?
H173 C130 H174 109.5 . . ?
C104 C131 C132 113.1(7) . . ?
C104 C131 H175 109.0 . . ?
C132 C131 H175 109.0 . . ?
C104 C131 H176 109.0 . . ?
C132 C131 H176 109.0 . . ?
H175 C131 H176 107.8 . . ?
C131 C132 C146 111.4(8) . . ?
C131 C132 H177 109.4 . . ?
C146 C132 H177 109.4 . . ?
C131 C132 H178 109.4 . . ?
C146 C132 H178 109.4 . . ?
H177 C132 H178 108.0 . . ?
C141 C133 C100 121.5(8) . . ?
C141 C133 H179 107.0 . . ?
C100 C133 H179 107.0 . . ?
C141 C133 H180 107.0 . . ?
C100 C133 H180 107.0 . . ?
H179 C133 H180 106.7 . . ?
C139 C134 H210 109.5 . . ?
C139 C134 H211 109.5 . . ?
H210 C134 H211 109.5 . . ?
C139 C134 H212 109.5 . . ?
H210 C134 H212 109.5 . . ?
H211 C134 H212 109.5 . . ?
C144 C135 C143 113.1(9) . . ?
C144 C135 H183 109.0 . . ?
C143 C135 H183 109.0 . . ?
C144 C135 H184 109.0 . . ?
C143 C135 H184 109.0 . . ?
H183 C135 H184 107.8 . . ?
C140 C136 H185 109.5 . . ?
C140 C136 H186 109.5 . . ?
H185 C136 H186 109.5 . . ?
C140 C136 H187 109.5 . . ?
H185 C136 H187 109.5 . . ?
H186 C136 H187 109.5 . . ?
S1 C137 H188 109.5 . . ?
S1 C137 H189 109.5 . . ?
H188 C137 H189 109.5 . . ?
S1 C137 H190 109.5 . . ?
H188 C137 H190 109.5 . . ?
H189 C137 H190 109.5 . . ?
C141 C138 H191 109.5 . . ?
C141 C138 H192 109.5 . . ?
H191 C138 H192 109.5 . . ?
C141 C138 H193 109.5 . . ?
H191 C138 H193 109.5 . . ?
H192 C138 H193 109.5 . . ?
C134 C139 C112 111.0(7) . . ?
C134 C139 H194 109.4 . . ?
C112 C139 H194 109.4 . . ?
C134 C139 H195 109.4 . . ?
C112 C139 H195 109.4 . . ?
H194 C139 H195 108.0 . . ?
C127 C140 C136 113.2(8) . . ?
C127 C140 H196 108.9 . . ?
C136 C140 H196 108.9 . . ?
C127 C140 H197 108.9 . . ?
C136 C140 H197 108.9 . . ?
H196 C140 H197 107.7 . . ?
C133 C141 C138 124.2(8) . . ?
C133 C141 H198 106.3 . . ?
C138 C141 H198 106.3 . . ?
C133 C141 H199 106.3 . . ?
C138 C141 H199 106.3 . . ?
H198 C141 H199 106.4 . . ?
C123 C142 C126 112.3(7) . . ?
C123 C142 H200 109.1 . . ?
C126 C142 H200 109.1 . . ?
C123 C142 H201 109.1 . . ?
C126 C142 H201 109.1 . . ?
H200 C142 H201 107.9 . . ?
C145 C143 C135 110.9(12) . . ?
C145 C143 H202 124.5 . . ?
C135 C143 H202 124.5 . . ?
O16 C144 C135 112.7(8) . . ?
O16 C144 H203 109.1 . . ?
C135 C144 H203 109.1 . . ?
O16 C144 H204 109.1 . . ?
C135 C144 H204 109.1 . . ?
H203 C144 H204 107.8 . . ?
C143 C145 H205 120.0 . . ?
C143 C145 H206 120.0 . . ?
H205 C145 H206 120.0 . . ?
C132 C146 H207 109.5 . . ?
C132 C146 H208 109.5 . . ?
H207 C146 H208 109.5 . . ?
C132 C146 H209 109.5 . . ?
H207 C146 H209 109.5 . . ?
H208 C146 H209 109.5 . . ?

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
C5 N3 C1 N1 -2.4(9) . . . . ?
C5 N3 C1 C29 174.9(5) . . . . ?
C14 N1 C1 N3 174.5(6) . . . . ?
Tb1 N1 C1 N3 -34.3(8) . . . . ?
C14 N1 C1 C29 -3.0(6) . . . . ?
Tb1 N1 C1 C29 148.2(4) . . . . ?
C26 N10 C2 N2 2.2(9) . . . . ?
C26 N10 C2 C11 -179.7(5) . . . . ?
C13 N2 C2 N10 173.8(5) . . . . ?
Tb1 N2 C2 N10 -44.2(7) . . . . ?
C13 N2 C2 C11 -4.5(6) . . . . ?
Tb1 N2 C2 C11 137.5(4) . . . . ?
C33 N15 C4 N9 0.2(9) . . . . ?
C33 N15 C4 C9 -174.8(5) . . . . ?
C31 N9 C4 N15 -170.2(5) . . . . ?
Tb1 N9 C4 N15 44.3(7) . . . . ?
C31 N9 C4 C9 5.2(6) . . . . ?
Tb1 N9 C4 C9 -140.3(4) . . . . ?
C1 N3 C5 N8 2.1(9) . . . . ?
C1 N3 C5 C6 -173.3(5) . . . . ?
C23 N8 C5 N3 -172.6(6) . . . . ?
Tb1 N8 C5 N3 34.2(8) . . . . ?
C23 N8 C5 C6 3.3(6) . . . . ?
Tb1 N8 C5 C6 -149.9(3) . . . . ?
N3 C5 C6 C35 174.7(5) . . . . ?
N8 C5 C6 C35 -1.6(6) . . . . ?
N3 C5 C6 C38 -2.6(9) . . . . ?
N8 C5 C6 C38 -178.9(6) . . . . ?
C25 N7 C8 N11 9.5(9) . . . . ?
C25 N7 C8 C24 -166.7(5) . . . . ?
C33 N11 C8 N7 -174.5(5) . . . . ?
Tb1 N11 C8 N7 23.6(8) . . . . ?
C33 N11 C8 C24 2.1(6) . . . . ?
Tb1 N11 C8 C24 -159.8(3) . . . . ?
N15 C4 C9 C55 -10.2(9) . . . . ?
N9 C4 C9 C55 174.0(6) . . . . ?
N15 C4 C9 C19 171.6(5) . . . . ?
N9 C4 C9 C19 -4.2(6) . . . . ?
C14 N13 C10 N12 -5.0(9) . . . . ?
C14 N13 C10 C12 172.7(5) . . . . ?
C26 N12 C10 N13 173.9(5) . . . . ?
Tb1 N12 C10 N13 -36.5(7) . . . . ?
C26 N12 C10 C12 -4.1(6) . . . . ?
Tb1 N12 C10 C12 145.5(4) . . . . ?
N10 C2 C11 C22 -174.7(5) . . . . ?
N2 C2 C11 C22 3.7(6) . . . . ?
N10 C2 C11 C64 10.5(10) . . . . ?
N2 C2 C11 C64 -171.1(6) . . . . ?
N13 C10 C12 C21 -174.0(5) . . . . ?
N12 C10 C12 C21 4.1(6) . . . . ?
N13 C10 C12 C60 5.0(9) . . . . ?
N12 C10 C12 C60 -176.9(6) . . . . ?
C23 N6 C13 N2 0.8(8) . . . . ?
C23 N6 C13 C22 -178.5(5) . . . . ?
C2 N2 C13 N6 -175.8(5) . . . . ?
Tb1 N2 C13 N6 42.4(7) . . . . ?
C2 N2 C13 C22 3.6(6) . . . . ?
Tb1 N2 C13 C22 -138.2(4) . . . . ?
C10 N13 C14 N1 5.0(9) . . . . ?
C10 N13 C14 C7 -170.9(5) . . . . ?
C1 N1 C14 N13 -172.1(5) . . . . ?
Tb1 N1 C14 N13 35.8(7) . . . . ?
C1 N1 C14 C7 4.3(6) . . . . ?
Tb1 N1 C14 C7 -147.9(4) . . . . ?
C29 C7 C14 N13 172.6(5) . . . . ?
C17 C7 C14 N13 -8.6(10) . . . . ?
C29 C7 C14 N1 -3.9(6) . . . . ?
C17 C7 C14 N1 174.9(6) . . . . ?
C34 C3 C15 C50 -0.2(8) . . . . ?
C16 C3 C15 C50 179.4(5) . . . . ?
C34 C3 C15 C25 -179.0(5) . . . . ?
C16 C3 C15 C25 0.6(6) . . . . ?
C32 N14 C16 N5 -0.9(9) . . . . ?
C32 N14 C16 C3 -173.9(5) . . . . ?
C25 N5 C16 N14 -169.1(5) . . . . ?
Tb1 N5 C16 N14 44.3(7) . . . . ?
C25 N5 C16 C3 4.5(6) . . . . ?
Tb1 N5 C16 C3 -142.1(4) . . . . ?
C15 C3 C16 N14 170.8(5) . . . . ?
C34 C3 C16 N14 -9.6(9) . . . . ?
C15 C3 C16 N5 -3.2(6) . . . . ?
C34 C3 C16 N5 176.3(5) . . . . ?
C29 C7 C17 C27 -3.1(9) . . . . ?
C14 C7 C17 C27 178.2(6) . . . . ?
C31 N4 C18 N16 9.9(9) . . . . ?
C31 N4 C18 C20 -167.9(5) . . . . ?
C32 N16 C18 N4 -174.9(6) . . . . ?
Tb1 N16 C18 N4 23.0(8) . . . . ?
C32 N16 C18 C20 3.0(6) . . . . ?
Tb1 N16 C18 C20 -159.0(3) . . . . ?
C55 C9 C19 C53 0.7(9) . . . . ?
C4 C9 C19 C53 179.1(5) . . . . ?
C55 C9 C19 C31 -176.9(5) . . . . ?
C4 C9 C19 C31 1.5(6) . . . . ?
N4 C18 C20 C30 175.6(5) . . . . ?
N16 C18 C20 C30 -2.5(6) . . . . ?
N4 C18 C20 C47 1.6(10) . . . . ?
N16 C18 C20 C47 -176.5(6) . . . . ?
C60 C12 C21 C40 -1.2(8) . . . . ?
C10 C12 C21 C40 177.9(5) . . . . ?
C60 C12 C21 C26 178.5(5) . . . . ?
C10 C12 C21 C26 -2.4(6) . . . . ?
C64 C11 C22 C58 -1.9(9) . . . . ?
C2 C11 C22 C58 -177.4(5) . . . . ?
C64 C11 C22 C13 174.0(5) . . . . ?
C2 C11 C22 C13 -1.4(6) . . . . ?
N6 C13 C22 C11 178.1(5) . . . . ?
N2 C13 C22 C11 -1.3(6) . . . . ?
N6 C13 C22 C58 -6.6(9) . . . . ?
N2 C13 C22 C58 174.0(6) . . . . ?
C13 N6 C23 N8 -5.7(8) . . . . ?
C13 N6 C23 C35 170.7(5) . . . . ?
C5 N8 C23 N6 173.2(5) . . . . ?
Tb1 N8 C23 N6 -33.3(7) . . . . ?
C5 N8 C23 C35 -3.6(6) . . . . ?
Tb1 N8 C23 C35 149.9(3) . . . . ?
N7 C8 C24 C42 176.3(5) . . . . ?
N11 C8 C24 C42 -0.5(6) . . . . ?
N7 C8 C24 C41 1.2(10) . . . . ?
N11 C8 C24 C41 -175.6(6) . . . . ?
C8 N7 C25 N5 1.1(8) . . . . ?
C8 N7 C25 C15 176.6(5) . . . . ?
C16 N5 C25 N7 171.9(5) . . . . ?
Tb1 N5 C25 N7 -42.0(7) . . . . ?
C16 N5 C25 C15 -4.1(6) . . . . ?
Tb1 N5 C25 C15 142.0(4) . . . . ?
C3 C15 C25 N7 -174.1(5) . . . . ?
C50 C15 C25 N7 7.4(10) . . . . ?
C3 C15 C25 N5 2.1(6) . . . . ?
C50 C15 C25 N5 -176.4(6) . . . . ?
C2 N10 C26 N12 4.1(9) . . . . ?
C2 N10 C26 C21 -175.6(5) . . . . ?
C10 N12 C26 N10 -177.1(5) . . . . ?
Tb1 N12 C26 N10 33.3(7) . . . . ?
C10 N12 C26 C21 2.6(6) . . . . ?
Tb1 N12 C26 C21 -146.9(4) . . . . ?
C12 C21 C26 N10 179.7(5) . . . . ?
C40 C21 C26 N10 -0.6(9) . . . . ?
C12 C21 C26 N12 0.0(6) . . . . ?
C40 C21 C26 N12 179.7(6) . . . . ?
C7 C17 C27 O9 174.5(5) . . . . ?
C7 C17 C27 C62 0.0(9) . . . . ?
C116 O9 C27 C17 107.7(7) . . . . ?
C116 O9 C27 C62 -77.7(7) . . . . ?
C66 O1 C28 C34 -0.8(8) . . . . ?
C66 O1 C28 C51 -179.9(5) . . . . ?
C17 C7 C29 C45 3.7(9) . . . . ?
C14 C7 C29 C45 -177.3(6) . . . . ?
C17 C7 C29 C1 -177.0(5) . . . . ?
C14 C7 C29 C1 2.0(6) . . . . ?
N3 C1 C29 C7 -177.2(5) . . . . ?
N1 C1 C29 C7 0.5(6) . . . . ?
N3 C1 C29 C45 2.1(10) . . . . ?
N1 C1 C29 C45 179.8(6) . . . . ?
C47 C20 C30 C37 -0.6(9) . . . . ?
C18 C20 C30 C37 -175.6(5) . . . . ?
C47 C20 C30 C32 175.9(5) . . . . ?
C18 C20 C30 C32 1.0(6) . . . . ?
C18 N4 C31 N9 1.1(9) . . . . ?
C18 N4 C31 C19 177.3(5) . . . . ?
C4 N9 C31 N4 172.4(5) . . . . ?
Tb1 N9 C31 N4 -43.4(7) . . . . ?
C4 N9 C31 C19 -4.2(6) . . . . ?
Tb1 N9 C31 C19 139.9(4) . . . . ?
C9 C19 C31 N4 -175.2(5) . . . . ?
C53 C19 C31 N4 7.5(10) . . . . ?
C9 C19 C31 N9 1.6(6) . . . . ?
C53 C19 C31 N9 -175.6(6) . . . . ?
C16 N14 C32 N16 -10.0(9) . . . . ?
C16 N14 C32 C30 164.8(5) . . . . ?
C18 N16 C32 N14 172.9(6) . . . . ?
Tb1 N16 C32 N14 -24.7(8) . . . . ?
C18 N16 C32 C30 -2.4(6) . . . . ?
Tb1 N16 C32 C30 160.0(3) . . . . ?
C37 C30 C32 N14 1.2(10) . . . . ?
C20 C30 C32 N14 -174.9(5) . . . . ?
C37 C30 C32 N16 176.9(6) . . . . ?
C20 C30 C32 N16 0.8(6) . . . . ?
C4 N15 C33 N11 -11.8(9) . . . . ?
C4 N15 C33 C42 164.2(5) . . . . ?
C8 N11 C33 N15 173.5(5) . . . . ?
Tb1 N11 C33 N15 -24.1(8) . . . . ?
C8 N11 C33 C42 -2.8(6) . . . . ?
Tb1 N11 C33 C42 159.6(3) . . . . ?
O1 C28 C34 C3 -178.8(5) . . . . ?
C51 C28 C34 C3 0.3(8) . . . . ?
C15 C3 C34 C28 0.4(8) . . . . ?
C16 C3 C34 C28 -179.0(5) . . . . ?
C38 C6 C35 C54 -0.6(9) . . . . ?
C5 C6 C35 C54 -178.1(5) . . . . ?
C38 C6 C35 C23 177.0(5) . . . . ?
C5 C6 C35 C23 -0.5(6) . . . . ?
N6 C23 C35 C6 -174.4(5) . . . . ?
N8 C23 C35 C6 2.5(6) . . . . ?
N6 C23 C35 C54 2.7(10) . . . . ?
N8 C23 C35 C54 179.7(6) . . . . ?
C20 C30 C37 C61 0.4(9) . . . . ?
C32 C30 C37 C61 -175.1(6) . . . . ?
C35 C6 C38 C73 1.2(9) . . . . ?
C5 C6 C38 C73 178.1(6) . . . . ?
C12 C21 C40 C65 0.2(8) . . . . ?
C26 C21 C40 C65 -179.5(6) . . . . ?
C42 C24 C41 C43 0.5(8) . . . . ?
C8 C24 C41 C43 175.0(6) . . . . ?
C63 C39 C42 C24 1.6(9) . . . . ?
C63 C39 C42 C33 -174.7(6) . . . . ?
C41 C24 C42 C39 -2.5(9) . . . . ?
C8 C24 C42 C39 -178.2(5) . . . . ?
C41 C24 C42 C33 174.7(5) . . . . ?
C8 C24 C42 C33 -1.1(6) . . . . ?
N15 C33 C42 C39 2.5(10) . . . . ?
N11 C33 C42 C39 179.2(6) . . . . ?
N15 C33 C42 C24 -174.2(5) . . . . ?
N11 C33 C42 C24 2.5(6) . . . . ?
C49 O3 C43 C41 5.5(9) . . . . ?
C49 O3 C43 C63 -173.6(5) . . . . ?
C24 C41 C43 O3 -176.8(5) . . . . ?
C24 C41 C43 C63 2.3(9) . . . . ?
C72 O2 C44 C55 4.1(8) . . . . ?
C72 O2 C44 C46 -174.7(5) . . . . ?
C7 C29 C45 C62 -1.0(9) . . . . ?
C1 C29 C45 C62 179.9(6) . . . . ?
C78 O11 C46 C53 -14.8(9) . . . . ?
C78 O11 C46 C44 165.6(5) . . . . ?
C55 C44 C46 O11 -176.7(5) . . . . ?
O2 C44 C46 O11 2.2(8) . . . . ?
C55 C44 C46 C53 3.6(9) . . . . ?
O2 C44 C46 C53 -177.5(5) . . . . ?
C30 C20 C47 C95 -0.3(9) . . . . ?
C18 C20 C47 C95 173.1(6) . . . . ?
C94 O15 C48 C64 3.6(10) . . . . ?
C94 O15 C48 C56 -173.2(6) . . . . ?
C43 O3 C49 C71 175.3(5) . . . . ?
C3 C15 C50 C51 -0.8(9) . . . . ?
C25 C15 C50 C51 177.6(6) . . . . ?
C15 C50 C51 O14 -179.3(6) . . . . ?
C15 C50 C51 C28 1.6(9) . . . . ?
C100 O14 C51 C50 -1.8(10) . . . . ?
C100 O14 C51 C28 177.4(6) . . . . ?
O1 C28 C51 C50 177.8(6) . . . . ?
C34 C28 C51 C50 -1.4(9) . . . . ?
O1 C28 C51 O14 -1.4(8) . . . . ?
C34 C28 C51 O14 179.4(5) . . . . ?
C81 O5 C52 C60 0.9(8) . . . . ?
C81 O5 C52 C65 -177.7(5) . . . . ?
O11 C46 C53 C19 179.2(5) . . . . ?
C44 C46 C53 C19 -1.2(9) . . . . ?
C9 C19 C53 C46 -0.9(8) . . . . ?
C31 C19 C53 C46 176.1(6) . . . . ?
C6 C35 C54 C57 -0.9(8) . . . . ?
C23 C35 C54 C57 -177.8(6) . . . . ?
O2 C44 C55 C9 177.5(5) . . . . ?
C46 C44 C55 C9 -3.7(9) . . . . ?
C19 C9 C55 C44 1.6(9) . . . . ?
C4 C9 C55 C44 -176.4(6) . . . . ?
C144 O16 C56 C58 113.2(8) . . . . ?
C144 O16 C56 C48 -71.0(9) . . . . ?
O15 C48 C56 O16 -0.3(9) . . . . ?
C64 C48 C56 O16 -177.2(6) . . . . ?
O15 C48 C56 C58 175.5(6) . . . . ?
C64 C48 C56 C58 -1.4(10) . . . . ?
C106 O8 C57 C54 6.9(9) . . . . ?
C106 O8 C57 C73 -175.3(5) . . . . ?
C35 C54 C57 O8 179.5(5) . . . . ?
C35 C54 C57 C73 1.8(9) . . . . ?
O16 C56 C58 C22 174.3(6) . . . . ?
C48 C56 C58 C22 -1.5(9) . . . . ?
C11 C22 C58 C56 3.1(9) . . . . ?
C13 C22 C58 C56 -171.6(6) . . . . ?
C79 C36 C59 C87 -179.2(5) . . . . ?
O5 C52 C60 C12 -177.1(5) . . . . ?
C65 C52 C60 C12 1.4(8) . . . . ?
C21 C12 C60 C52 0.4(8) . . . . ?
C10 C12 C60 C52 -178.5(5) . . . . ?
C102 O10 C61 C95 174.1(6) . . . . ?
C102 O10 C61 C37 -6.2(10) . . . . ?
C30 C37 C61 O10 -179.0(6) . . . . ?
C30 C37 C61 C95 0.7(9) . . . . ?
C104 O12 C62 C45 -5.5(10) . . . . ?
C104 O12 C62 C27 175.5(6) . . . . ?
C29 C45 C62 O12 178.9(6) . . . . ?
C29 C45 C62 C27 -2.1(9) . . . . ?
C17 C27 C62 O12 -178.3(6) . . . . ?
O9 C27 C62 O12 7.2(9) . . . . ?
C17 C27 C62 C45 2.6(10) . . . . ?
O9 C27 C62 C45 -171.9(6) . . . . ?
C74 O4 C63 C39 3.9(9) . . . . ?
C74 O4 C63 C43 -175.0(5) . . . . ?
C42 C39 C63 O4 -177.7(5) . . . . ?
C42 C39 C63 C43 1.2(9) . . . . ?
O3 C43 C63 O4 -5.0(8) . . . . ?
C41 C43 C63 O4 175.8(5) . . . . ?
O3 C43 C63 C39 176.0(5) . . . . ?
C41 C43 C63 C39 -3.2(9) . . . . ?
C22 C11 C64 C48 -0.9(9) . . . . ?
C2 C11 C64 C48 173.2(6) . . . . ?
O15 C48 C64 C11 -174.0(6) . . . . ?
C56 C48 C64 C11 2.5(9) . . . . ?
C84 O6 C65 C40 -1.9(8) . . . . ?
C84 O6 C65 C52 177.7(5) . . . . ?
C21 C40 C65 O6 -178.8(5) . . . . ?
C21 C40 C65 C52 1.7(8) . . . . ?
O5 C52 C65 O6 -3.4(7) . . . . ?
C60 C52 C65 O6 177.9(5) . . . . ?
O5 C52 C65 C40 176.2(5) . . . . ?
C60 C52 C65 C40 -2.5(8) . . . . ?
C28 O1 C66 C97 164.2(5) . . . . ?
C111 N17 C68 C69 169.9(5) . . . . ?
C79 N17 C68 C69 -67.7(7) . . . . ?
C82 N17 C68 C69 48.4(7) . . . . ?
N17 C68 C69 C120 174.6(5) . . . . ?
O3 C49 C71 C80 -170.3(5) . . . . ?
C44 O2 C72 C77 179.5(5) . . . . ?
C93 O13 C73 C38 -7.2(8) . . . . ?
C93 O13 C73 C57 172.2(5) . . . . ?
C6 C38 C73 O13 179.1(5) . . . . ?
C6 C38 C73 C57 -0.3(9) . . . . ?
O8 C57 C73 O13 1.4(7) . . . . ?
C54 C57 C73 O13 179.3(5) . . . . ?
O8 C57 C73 C38 -179.2(5) . . . . ?
C54 C57 C73 C38 -1.2(9) . . . . ?
C63 O4 C74 C91 176.4(5) . . . . ?
O2 C72 C77 C98 -57.0(7) . . . . ?
C46 O11 C78 C85 -167.5(5) . . . . ?
C111 N17 C79 C36 59.3(7) . . . . ?
C68 N17 C79 C36 -60.6(7) . . . . ?
C82 N17 C79 C36 -179.3(5) . . . . ?
C59 C36 C79 N17 -173.7(5) . . . . ?
C49 C71 C80 C110 -178.0(6) . . . . ?
C52 O5 C81 C70 178.6(5) . . . . ?
C89 C70 C81 O5 62.5(7) . . . . ?
C111 N17 C82 C75 -64.5(8) . . . . ?
C79 N17 C82 C75 174.1(6) . . . . ?
C68 N17 C82 C75 54.4(7) . . . . ?
C121 C75 C82 N17 96.4(7) . . . . ?
C65 O6 C84 C67 -173.7(5) . . . . ?
C86 C67 C84 O6 -176.5(5) . . . . ?
O11 C78 C85 C118 60.3(7) . . . . ?
C84 C67 C86 C90 -179.2(5) . . . . ?
C95 O7 C88 C112 171.8(6) . . . . ?
C81 C70 C89 C109 175.9(6) . . . . ?
O4 C74 C91 C108 -69.5(7) . . . . ?
C103 C76 C92 C93 176.3(6) . . . . ?
C73 O13 C93 C92 -178.2(5) . . . . ?
C76 C92 C93 O13 63.4(7) . . . . ?
C48 O15 C94 C83 170.0(6) . . . . ?
C105 C83 C94 O15 175.4(6) . . . . ?
C88 O7 C95 C47 4.3(9) . . . . ?
C88 O7 C95 C61 -176.2(6) . . . . ?
C20 C47 C95 O7 -179.0(5) . . . . ?
C20 C47 C95 C61 1.5(9) . . . . ?
O10 C61 C95 O7 -1.6(8) . . . . ?
C37 C61 C95 O7 178.7(6) . . . . ?
O10 C61 C95 C47 178.0(6) . . . . ?
C37 C61 C95 C47 -1.7(10) . . . . ?
O1 C66 C97 C99 51.7(7) . . . . ?
C72 C77 C98 C96 -179.4(5) . . . . ?
C66 C97 C99 C122 64.9(7) . . . . ?
C51 O14 C100 C133 178.9(8) . . . . ?
C61 O10 C102 C127 -75.7(8) . . . . ?
C62 O12 C104 C131 -165.2(6) . . . . ?
C94 C83 C105 C119 177.1(7) . . . . ?
C57 O8 C106 C101 179.7(5) . . . . ?
C113 C101 C106 O8 -53.3(8) . . . . ?
C74 C91 C108 C107 -167.3(6) . . . . ?
C79 N17 C111 C123 56.0(7) . . . . ?
C68 N17 C111 C123 178.0(6) . . . . ?
C82 N17 C111 C123 -61.8(8) . . . . ?
O7 C88 C112 C139 -160.9(7) . . . . ?
C106 C101 C113 C125 -61.1(9) . . . . ?
C116 C114 C115 C130 -172.6(7) . . . . ?
C27 O9 C116 C114 173.3(5) . . . . ?
C115 C114 C116 O9 58.9(8) . . . . ?
C78 C85 C118 C128 172.0(6) . . . . ?
C68 C69 C120 C129 175.2(6) . . . . ?
C82 C75 C121 C117 162.8(6) . . . . ?
N17 C111 C123 C142 -90.3(8) . . . . ?
O10 C102 C127 C140 -77.8(9) . . . . ?
O12 C104 C131 C132 76.6(8) . . . . ?
C104 C131 C132 C146 78.4(9) . . . . ?
O14 C100 C133 C141 37.4(15) . . . . ?
C88 C112 C139 C134 168.6(9) . . . . ?
C102 C127 C140 C136 -79.4(11) . . . . ?
C100 C133 C141 C138 169.2(11) . . . . ?
C111 C123 C142 C126 -170.4(7) . . . . ?
C144 C135 C143 C145 -71.7(15) . . . . ?
C56 O16 C144 C135 -166.8(9) . . . . ?
C143 C135 C144 O16 -158.1(10) . . . . ?

_refine_diff_density_max         4.959
_refine_diff_density_min         -1.639
_refine_diff_density_rms         0.123


_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?
_chemical_absolute_configuration ?
####################################################################### 
# 
# 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_2c1
_database_code_depnum_ccdc_archive 'CCDC 1973906'
loop_
_audit_author_name
_audit_author_address
'Yoji Horii'
;Nara Womens University
Japan
;
_audit_update_record             
;
2021-05-24 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;

_vrf_PLAT910_2c1                 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 27 Note
RESPONSE:  Because of the large unit cell of the present compound, some lower angle reflections might apper behind the beam stop.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C191 H232 Cl6 N16 O16 Sb Tb'
_chemical_formula_weight         3501.28

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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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                   16.3767(2)
_cell_length_b                   24.6005(3)
_cell_length_c                   24.8548(2)
_cell_angle_alpha                65.8000(10)
_cell_angle_beta                 78.6380(10)
_cell_angle_gamma                80.6740(10)
_cell_volume                     8917.33(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100

_cell_measurement_reflns_used    63480

_cell_measurement_theta_min      2.3170

_cell_measurement_theta_max      28.5360


_exptl_crystal_description       block

_exptl_crystal_colour            green

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_F_000             3672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.239

_exptl_crystal_size_mid          0.066

_exptl_crystal_size_min          0.058

_exptl_absorpt_coefficient_mu    0.701
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.92985

_exptl_absorpt_correction_T_max  1.00000

_exptl_absorpt_process_details   ?

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Varimax Saturn724+'

_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            99563
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.333
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             39743
_reflns_number_gt                32703
_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.

 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_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)+(0.0581P)²+16.8909P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         39743
_refine_ls_number_parameters     2120
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1266
_refine_ls_wR_factor_gt          0.1191
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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
Tb1 Tb 0.75191(2) 0.36532(2) 0.62203(2) 0.01347(4) Uani 1 1 d . . . . .
Sb1 Sb 0.27247(2) 0.25945(2) 1.04983(2) 0.03817(7) Uani 1 1 d . . . . .
Cl1 Cl 0.32545(8) 0.15828(5) 1.09378(5) 0.0530(3) Uani 1 1 d . . . . .
Cl2 Cl 0.22419(8) 0.36094(5) 1.00487(7) 0.0639(4) Uani 1 1 d . . . . .
Cl3 Cl 0.1857(3) 0.2430(2) 1.1450(2) 0.0394(12) Uiso 0.307(4) 1 d . . P A 1
Cl4 Cl 0.3793(2) 0.28694(14) 1.08897(18) 0.0272(8) Uiso 0.307(4) 1 d . . P A 1
Cl5 Cl 0.1827(4) 0.2242(2) 1.0177(2) 0.0584(13) Uiso 0.307(4) 1 d . . P A 1
O1 O 0.66763(15) 0.46391(9) 0.90617(9) 0.0224(5) Uani 1 1 d . . . . .
O2 O 0.59840(15) 0.03001(9) 0.76197(10) 0.0230(5) Uani 1 1 d . . . . .
Cl6 Cl 0.3830(3) 0.26538(19) 0.96524(19) 0.0573(13) Uiso 0.307(4) 1 d . . P A 1
O3 O 0.90273(15) 0.60332(10) 0.28355(9) 0.0226(5) Uani 1 1 d . . . . .
O4 O 0.94893(15) 0.57819(10) 0.73433(10) 0.0235(5) Uani 1 1 d . . . . .
O5 O 0.91180(16) 0.17949(10) 0.94496(10) 0.0261(5) Uani 1 1 d . . . . .
N1 N 0.84242(16) 0.30008(11) 0.69312(11) 0.0162(5) Uani 1 1 d . . . . .
O6 O 0.94696(15) 0.64954(10) 0.62555(10) 0.0252(5) Uani 1 1 d . . . . .
O7 O 0.60972(15) 0.03776(10) 0.85972(10) 0.0245(5) Uani 1 1 d . . . . .
O8 O 0.55654(15) 0.40859(10) 0.32683(10) 0.0247(5) Uani 1 1 d . . . . .
O9 O 0.87073(15) 0.51717(10) 0.25934(9) 0.0230(5) Uani 1 1 d . . . . .
O10 O 0.55904(15) 0.29472(10) 0.38130(10) 0.0234(5) Uani 1 1 d . . . . .
O11 O 0.90195(15) 0.09092(10) 0.91886(10) 0.0253(5) Uani 1 1 d . . . . .
O12 O 0.64800(16) 0.35263(10) 0.96368(9) 0.0245(5) Uani 1 1 d . . . . .
N2 N 0.68148(16) 0.38001(11) 0.71009(11) 0.0159(5) Uani 1 1 d . . . . .
N3 N 0.87052(16) 0.36945(11) 0.73323(11) 0.0168(5) Uani 1 1 d . . . . .
N4 N 0.85384(16) 0.42269(11) 0.62840(11) 0.0171(5) Uani 1 1 d . . . . .
O13 O 0.62574(14) 0.72553(9) 0.52679(10) 0.0218(5) Uani 1 1 d . . . . .
O14 O 0.59443(14) 0.71722(9) 0.43367(10) 0.0224(5) Uani 1 1 d . . . . .
N5 N 0.66622(16) 0.27698(11) 0.78041(11) 0.0167(5) Uani 1 1 d . . . . .
N6 N 0.65061(16) 0.36702(11) 0.56248(11) 0.0162(5) Uani 1 1 d . . . . .
O15 O 0.85333(18) 0.04721(10) 0.57675(11) 0.0338(6) Uani 1 1 d . . . . .
N7 N 0.86691(16) 0.50139(11) 0.52892(11) 0.0183(5) Uani 1 1 d . . . . .
N8 N 0.63716(16) 0.47258(11) 0.49681(11) 0.0179(5) Uani 1 1 d . . . . .
N9 N 0.82144(16) 0.28712(11) 0.59016(11) 0.0166(5) Uani 1 1 d . . . . .
N10 N 0.82466(16) 0.33808(11) 0.48273(11) 0.0178(5) Uani 1 1 d . . . . .
N11 N 0.83400(16) 0.40969(11) 0.52582(11) 0.0169(5) Uani 1 1 d . . . . .
N12 N 0.66257(15) 0.28613(11) 0.67974(11) 0.0158(5) Uani 1 1 d . . . . .
N13 N 0.67051(16) 0.46096(11) 0.59234(11) 0.0171(5) Uani 1 1 d . . . . .
N14 N 0.67746(16) 0.48861(11) 0.67492(11) 0.0175(5) Uani 1 1 d . . . . .
N15 N 0.63457(16) 0.26041(11) 0.60051(11) 0.0167(5) Uani 1 1 d . . . . .
N16 N 0.83930(16) 0.20489(11) 0.68559(11) 0.0168(5) Uani 1 1 d . . . . .
O16 O 0.8428(2) 0.11788(11) 0.46968(11) 0.0401(7) Uani 1 1 d . . . . .
C1 C 0.67600(19) 0.42094(13) 0.78007(13) 0.0169(6) Uani 1 1 d . . . . .
C2 C 0.61308(19) 0.33051(13) 0.49870(13) 0.0180(6) Uani 1 1 d . . . . .
C114 C 0.4320(3) 0.4078(2) 0.6603(2) 0.0475(11) Uani 1 1 d . . . . .
H123 H 0.464801 0.426094 0.623833 0.057 Uiso 1 1 calc R U . . .
C115 C 0.8362(3) 0.15392(17) 0.40819(16) 0.0435(11) Uani 1 1 d . . . . .
H124 H 0.873972 0.185225 0.392440 0.052 Uiso 1 1 calc R U . . .
H125 H 0.779561 0.172362 0.403797 0.052 Uiso 1 1 calc R U . . .
C116 C 1.0019(2) 0.36224(18) 0.95858(17) 0.0347(8) Uani 1 1 d . . . . .
H126 H 1.041007 0.352570 0.984392 0.042 Uiso 1 1 calc R U . . .
C117 C 0.3457(2) 0.42063(16) 0.66835(18) 0.0318(8) Uani 1 1 d . . . . .
H127 H 0.318344 0.447616 0.637057 0.038 Uiso 1 1 calc R U . . .
C118 C 0.8591(3) 0.38928(18) 0.93985(18) 0.0369(9) Uani 1 1 d . . . . .
H128 H 0.803056 0.397647 0.952778 0.044 Uiso 1 1 calc R U . . .
C119 C 0.5656(3) 0.14081(15) 0.38370(16) 0.0300(8) Uani 1 1 d . . . . .
H129 H 0.519095 0.126340 0.415062 0.036 Uiso 1 1 calc R U . . .
H130 H 0.616979 0.124364 0.400755 0.036 Uiso 1 1 calc R U . . .
C120 C 0.5762(2) -0.04053(14) 0.72390(15) 0.0256(7) Uani 1 1 d . . . . .
H131 H 0.529085 -0.051308 0.755598 0.031 Uiso 1 1 calc R U . . .
H132 H 0.561400 -0.043842 0.689501 0.031 Uiso 1 1 calc R U . . .
C121 C 0.4896(3) 0.65979(17) 0.77400(17) 0.0377(9) Uani 1 1 d . . . . .
H133 H 0.466668 0.656463 0.742902 0.057 Uiso 1 1 calc R U . . .
H134 H 0.466336 0.696323 0.778587 0.057 Uiso 1 1 calc R U . . .
H135 H 0.476163 0.626396 0.810737 0.057 Uiso 1 1 calc R U . . .
C122 C 0.7141(3) 0.69129(18) 0.7608(2) 0.0444(10) Uani 1 1 d . . . . .
H136 H 0.742812 0.713336 0.772493 0.053 Uiso 1 1 calc R U . . .
C123 C 0.6509(3) -0.08431(16) 0.74379(18) 0.0341(8) Uani 1 1 d . . . . .
H137 H 0.666650 -0.080363 0.777575 0.041 Uiso 1 1 calc R U . . .
H138 H 0.697635 -0.074299 0.711713 0.041 Uiso 1 1 calc R U . . .
C124 C 0.8746(2) -0.05736(14) 0.63182(16) 0.0295(8) Uani 1 1 d . . . . .
H139 H 0.921323 -0.059196 0.601659 0.035 Uiso 1 1 calc R U . . .
H140 H 0.824380 -0.062358 0.619742 0.035 Uiso 1 1 calc R U . . .
C125 C 0.6081(3) 0.21541(16) 1.10337(16) 0.0349(9) Uani 1 1 d . . . . .
H141 H 0.557534 0.206848 1.094663 0.042 Uiso 1 1 calc R U . . .
H142 H 0.654036 0.189250 1.093480 0.042 Uiso 1 1 calc R U . . .
C126 C 0.9011(2) 0.76745(15) 0.24655(16) 0.0283(7) Uani 1 1 d . . . . .
H143 H 0.952986 0.766374 0.260374 0.034 Uiso 1 1 calc R U . . .
H144 H 0.855441 0.769408 0.277366 0.034 Uiso 1 1 calc R U . . .
C127 C 0.9327(3) 0.20122(18) 1.02655(17) 0.0388(9) Uani 1 1 d . . . . .
H145 H 0.968646 0.164059 1.036845 0.047 Uiso 1 1 calc R U . . .
H146 H 0.957539 0.228952 1.035859 0.047 Uiso 1 1 calc R U . . .
C128 C 0.8708(3) -0.12180(17) 1.03318(18) 0.0437(10) Uani 1 1 d . . . . .
H147 H 0.925639 -0.128555 1.044336 0.066 Uiso 1 1 calc R U . . .
H148 H 0.856452 -0.157785 1.032468 0.066 Uiso 1 1 calc R U . . .
H149 H 0.830886 -0.110617 1.061593 0.066 Uiso 1 1 calc R U . . .
C129 C 0.7149(3) 0.12568(17) 0.98843(17) 0.0349(8) Uani 1 1 d . . . . .
H150 H 0.772831 0.118745 0.982532 0.042 Uiso 1 1 calc R U . . .
C130 C 0.5831(3) 0.10574(18) 1.05438(16) 0.0358(9) Uani 1 1 d . . . . .
C131 C 1.1174(2) 0.34582(18) 0.88062(18) 0.0365(9) Uani 1 1 d . . . . .
H151 H 1.153957 0.355926 0.900274 0.055 Uiso 1 1 calc R U . . .
H152 H 1.130301 0.366890 0.838280 0.055 Uiso 1 1 calc R U . . .
H153 H 1.124933 0.303505 0.890300 0.055 Uiso 1 1 calc R U . . .
C132 C 0.9274(3) 0.29603(17) 0.28925(19) 0.0381(9) Uani 1 1 d . . . . .
H154 H 0.985288 0.292438 0.286579 0.046 Uiso 1 1 calc R U . . .
C133 C 0.9321(3) 0.86755(16) 0.51172(19) 0.0385(9) Uani 1 1 d . . . . .
H155 H 0.886517 0.872355 0.540770 0.058 Uiso 1 1 calc R U . . .
H156 H 0.925437 0.898574 0.473334 0.058 Uiso 1 1 calc R U . . .
H157 H 0.983908 0.870037 0.522763 0.058 Uiso 1 1 calc R U . . .
C134 C 0.6305(3) -0.03789(16) 1.02268(15) 0.0312(8) Uani 1 1 d . . . . .
H158 H 0.685770 -0.026761 1.019974 0.037 Uiso 1 1 calc R U . . .
H159 H 0.589937 -0.011999 1.037491 0.037 Uiso 1 1 calc R U . . .
C135 C 0.7921(3) 0.31980(16) 0.33648(18) 0.0362(9) Uani 1 1 d . . . . .
H160 H 0.759213 0.331770 0.365462 0.043 Uiso 1 1 calc R U . . .
C136 C 0.6876(3) 0.87829(17) 0.5894(2) 0.0400(9) Uani 1 1 d . . . . .
H161 H 0.726080 0.895461 0.553680 0.060 Uiso 1 1 calc R U . . .
H162 H 0.704005 0.884117 0.621509 0.060 Uiso 1 1 calc R U . . .
H163 H 0.632314 0.897361 0.583118 0.060 Uiso 1 1 calc R U . . .
C137 C 0.1441(3) -0.03091(17) 1.22801(16) 0.0332(8) Uani 1 1 d . . . . .
H164 H 0.171550 -0.069126 1.242673 0.040 Uiso 1 1 calc R U . . .
C138 C 0.9328(3) 0.80635(15) 0.50897(16) 0.0309(8) Uani 1 1 d . . . . .
H165 H 0.880639 0.804333 0.497193 0.037 Uiso 1 1 calc R U . . .
H166 H 0.977976 0.802198 0.478793 0.037 Uiso 1 1 calc R U . . .
C139 C 1.1618(2) 0.32934(17) 0.55170(16) 0.0306(8) Uani 1 1 d . . . . .
H167 H 1.196134 0.360210 0.530351 0.037 Uiso 1 1 calc R U . . .
C140 C 0.7584(3) 0.65706(17) 0.72983(18) 0.0384(9) Uani 1 1 d . . . . .
H168 H 0.816315 0.656486 0.720291 0.046 Uiso 1 1 calc R U . . .
C141 C 0.1490(3) 0.0749(2) 1.17277(19) 0.0433(10) Uani 1 1 d . . . . .
H169 H 0.179766 0.107636 1.150253 0.052 Uiso 1 1 calc R U . . .
C142 C 0.8780(3) 0.31392(15) 0.33215(18) 0.0357(9) Uani 1 1 d . . . . .
H170 H 0.902956 0.322026 0.358250 0.043 Uiso 1 1 calc R U . . .
C143 C 0.4687(3) 0.3641(2) 0.7124(3) 0.0584(15) Uani 1 1 d . . . . .
H171 H 0.526221 0.353963 0.708514 0.070 Uiso 1 1 calc R U . . .
C144 C 0.7549(3) 0.30792(19) 0.2978(2) 0.0450(10) Uani 1 1 d . . . . .
H172 H 0.696955 0.312168 0.300631 0.054 Uiso 1 1 calc R U . . .
C145 C 0.1896(3) 0.01810(18) 1.19442(17) 0.0357(9) Uani 1 1 d . . . . .
H173 H 0.247527 0.012675 1.186460 0.043 Uiso 1 1 calc R U . . .
C146 C 0.9730(3) 0.5845(2) 0.92559(19) 0.0494(11) Uani 1 1 d . . . . .
H174 H 1.029595 0.594438 0.910224 0.074 Uiso 1 1 calc R U . . .
H175 H 0.968152 0.561922 0.967852 0.074 Uiso 1 1 calc R U . . .
H176 H 0.936150 0.620658 0.917542 0.074 Uiso 1 1 calc R U . . .
C147 C 0.0566(3) -0.02258(19) 1.23978(17) 0.0378(9) Uani 1 1 d . . . . .
C148 C 0.8912(3) 0.2834(2) 0.2502(2) 0.0473(11) Uani 1 1 d . . . . .
C149 C 0.5409(3) 0.1366(2) 0.56526(18) 0.0506(12) Uani 1 1 d . . . . .
H177 H 0.541266 0.171825 0.570607 0.061 Uiso 1 1 calc R U . . .
C150 C 1.1851(3) 0.1595(2) 0.6307(2) 0.0508(11) Uani 1 1 d . . . . .
H178 H 1.242435 0.157534 0.612638 0.076 Uiso 1 1 calc R U . . .
H179 H 1.154794 0.134513 0.622075 0.076 Uiso 1 1 calc R U . . .
H180 H 1.182609 0.146020 0.673071 0.076 Uiso 1 1 calc R U . . .
C151 C 0.6345(3) -0.14921(17) 0.7614(2) 0.0447(11) Uani 1 1 d . . . . .
H181 H 0.588048 -0.159348 0.792906 0.067 Uiso 1 1 calc R U . . .
H182 H 0.683315 -0.175128 0.774802 0.067 Uiso 1 1 calc R U . . .
H183 H 0.621901 -0.153950 0.727526 0.067 Uiso 1 1 calc R U . . .
C152 C 0.0635(3) 0.0833(2) 1.1844(2) 0.0476(11) Uani 1 1 d . . . . .
H184 H 0.036396 0.121615 1.169698 0.057 Uiso 1 1 calc R U . . .
C153 C 0.6713(3) 0.7829(2) 0.2395(2) 0.0462(10) Uani 1 1 d . . . . .
H185 H 0.703878 0.811445 0.240590 0.069 Uiso 1 1 calc R U . . .
H186 H 0.670326 0.789332 0.198860 0.069 Uiso 1 1 calc R U . . .
H187 H 0.695844 0.743110 0.260021 0.069 Uiso 1 1 calc R U . . .
C154 C 0.6882(3) 0.81148(16) 0.60497(18) 0.0335(8) Uani 1 1 d . . . . .
H188 H 0.650067 0.794194 0.641514 0.040 Uiso 1 1 calc R U . . .
H189 H 0.743849 0.792300 0.612041 0.040 Uiso 1 1 calc R U . . .
C155 C 0.7962(3) 0.48218(19) 0.09352(17) 0.0404(9) Uani 1 1 d . . . . .
H190 H 0.755453 0.516224 0.084106 0.061 Uiso 1 1 calc R U . . .
H191 H 0.779905 0.452195 0.083387 0.061 Uiso 1 1 calc R U . . .
H192 H 0.849752 0.494195 0.071196 0.061 Uiso 1 1 calc R U . . .
C156 C 0.0183(3) 0.0357(2) 1.2173(2) 0.0431(10) Uani 1 1 d . . . . .
H193 H -0.039628 0.042012 1.225079 0.052 Uiso 1 1 calc R U . . .
C157 C 0.8925(3) 0.82381(17) 0.18977(18) 0.0394(9) Uani 1 1 d . . . . .
H194 H 0.938359 0.822649 0.159386 0.059 Uiso 1 1 calc R U . . .
H195 H 0.893124 0.858565 0.198070 0.059 Uiso 1 1 calc R U . . .
H196 H 0.840792 0.825549 0.176261 0.059 Uiso 1 1 calc R U . . .
C158 C 0.6698(3) 0.09624(18) 1.04357(17) 0.0367(9) Uani 1 1 d . . . . .
H197 H 0.698148 0.069300 1.074335 0.044 Uiso 1 1 calc R U . . .
C159 C 1.1965(2) 0.27034(18) 0.57382(16) 0.0329(8) Uani 1 1 d . . . . .
H198 H 1.254163 0.262086 0.566956 0.039 Uiso 1 1 calc R U . . .
C160 C 0.5370(3) 0.57385(19) 0.9461(2) 0.0453(10) Uani 1 1 d . . . . .
H199 H 0.545000 0.613511 0.916708 0.068 Uiso 1 1 calc R U . . .
H200 H 0.494725 0.575936 0.978133 0.068 Uiso 1 1 calc R U . . .
H201 H 0.519765 0.550450 0.928172 0.068 Uiso 1 1 calc R U . . .
C161 C 0.5985(3) 0.2017(2) 1.16998(17) 0.0505(12) Uani 1 1 d . . . . .
H202 H 0.647615 0.211162 1.178747 0.076 Uiso 1 1 calc R U . . .
H203 H 0.591264 0.159957 1.192339 0.076 Uiso 1 1 calc R U . . .
H204 H 0.550482 0.225256 1.180697 0.076 Uiso 1 1 calc R U . . .
C162 C 0.6237(3) -0.10262(18) 1.06650(18) 0.0447(10) Uani 1 1 d . . . . .
H205 H 0.569438 -0.114068 1.068696 0.067 Uiso 1 1 calc R U . . .
H206 H 0.631494 -0.106402 1.105206 0.067 Uiso 1 1 calc R U . . .
H207 H 0.665927 -0.128161 1.053199 0.067 Uiso 1 1 calc R U . . .
C163 C 0.5603(3) 0.5559(2) 0.12069(16) 0.0448(10) Uani 1 1 d . . . . .
H208 H 0.603834 0.529909 0.109225 0.067 Uiso 1 1 calc R U . . .
H209 H 0.568755 0.596784 0.094916 0.067 Uiso 1 1 calc R U . . .
H210 H 0.507025 0.546889 0.117479 0.067 Uiso 1 1 calc R U . . .
C164 C 0.5641(3) 0.11928(18) 0.33447(19) 0.0486(12) Uani 1 1 d . . . . .
H211 H 0.513610 0.135964 0.317159 0.073 Uiso 1 1 calc R U . . .
H212 H 0.566046 0.076400 0.350964 0.073 Uiso 1 1 calc R U . . .
H213 H 0.611561 0.131934 0.304297 0.073 Uiso 1 1 calc R U . . .
C165 C 0.8033(3) 0.2897(2) 0.2547(2) 0.0533(12) Uani 1 1 d . . . . .
H214 H 0.777800 0.281642 0.228774 0.064 Uiso 1 1 calc R U . . .
C166 C 0.8928(3) -0.16978(16) 0.68849(19) 0.0425(10) Uani 1 1 d . . . . .
H215 H 0.842009 -0.173721 0.677199 0.064 Uiso 1 1 calc R U . . .
H216 H 0.899907 -0.200397 0.727017 0.064 Uiso 1 1 calc R U . . .
H217 H 0.939369 -0.173847 0.659714 0.064 Uiso 1 1 calc R U . . .
C167 C 0.4212(4) 0.3376(3) 0.7663(3) 0.0603(13) Uani 1 1 d . . . . .
C168 C 0.3020(3) 0.39211(18) 0.72410(19) 0.0408(9) Uani 1 1 d . . . . .
H218 H 0.244251 0.400322 0.729674 0.049 Uiso 1 1 calc R U . . .
C169 C 0.4656(4) 0.1164(2) 0.57054(19) 0.0549(13) Uani 1 1 d . . . . .
H219 H 0.416559 0.138447 0.578659 0.066 Uiso 1 1 calc R U . . .
C170 C 0.5329(3) 0.0337(2) 0.55233(18) 0.0471(11) Uani 1 1 d . . . . .
H220 H 0.528776 -0.001609 0.548220 0.057 Uiso 1 1 calc R U . . .
C171 C 0.5361(3) 0.0742(2) 1.11546(19) 0.0505(11) Uani 1 1 d . . . . .
H221 H 0.513373 0.040131 1.116462 0.076 Uiso 1 1 calc R U . . .
H222 H 0.491537 0.101129 1.124348 0.076 Uiso 1 1 calc R U . . .
H223 H 0.573589 0.061136 1.144524 0.076 Uiso 1 1 calc R U . . .
C172 C 0.3398(3) 0.3519(2) 0.7721(2) 0.0564(13) Uani 1 1 d . . . . .
H224 H 0.307300 0.334727 0.809007 0.068 Uiso 1 1 calc R U . . .
C173 C 0.8496(3) 0.1897(3) 1.0631(2) 0.0615(14) Uani 1 1 d . . . . .
H225 H 0.827346 0.158956 1.056682 0.074 Uiso 1 1 calc R U . . .
H226 H 0.812086 0.225878 1.049788 0.074 Uiso 1 1 calc R U . . .
C174 C 0.8597(5) 0.1117(2) 0.3753(2) 0.083(2) Uani 1 1 d . . . . .
H227 H 0.851641 0.134553 0.334026 0.100 Uiso 1 1 calc R U . . .
H228 H 0.918977 0.099172 0.375450 0.100 Uiso 1 1 calc R U . . .
C175 C 0.0049(3) -0.0745(2) 1.2759(2) 0.0494(11) Uani 1 1 d . . . . .
H229 H -0.019490 -0.072193 1.313366 0.074 Uiso 1 1 calc R U . . .
H230 H 0.039883 -0.111362 1.282778 0.074 Uiso 1 1 calc R U . . .
H231 H -0.038713 -0.073189 1.254449 0.074 Uiso 1 1 calc R U . . .
C176 C 0.6160(4) 0.1074(3) 0.5525(2) 0.076(2) Uani 1 1 d . . . . .
H232 H 0.666852 0.122032 0.548065 0.092 Uiso 1 1 calc R U . . .
C177 C 0.8481(4) 0.0199(3) 0.3611(3) 0.0742(17) Uani 1 1 d . . . . .
H233 H 0.842258 0.042147 0.319842 0.111 Uiso 1 1 calc R U . . .
H234 H 0.814962 -0.013628 0.377166 0.111 Uiso 1 1 calc R U . . .
H235 H 0.905737 0.005691 0.364589 0.111 Uiso 1 1 calc R U . . .
C178 C 0.4609(3) 0.0653(2) 0.56425(19) 0.0519(12) Uani 1 1 d . . . . .
C179 C 0.7927(3) 0.9898(2) 0.1720(2) 0.0542(12) Uani 1 1 d . . . . .
C180 C 0.8710(3) 1.0010(3) 0.1260(2) 0.0598(13) Uani 1 1 d . . . . .
H236 H 0.887054 0.967132 0.115153 0.090 Uiso 1 1 calc R U . . .
H237 H 0.915421 1.007075 0.142402 0.090 Uiso 1 1 calc R U . . .
H238 H 0.859859 1.036022 0.091205 0.090 Uiso 1 1 calc R U . . .
C181 C 0.6105(4) 0.0501(3) 0.5460(2) 0.0684(17) Uani 1 1 d . . . . .
H239 H 0.658236 0.026907 0.537974 0.082 Uiso 1 1 calc R U . . .
C182 C 0.8179(5) 0.0607(3) 0.3960(3) 0.091(2) Uani 1 1 d . . . . .
H240 H 0.758720 0.072582 0.394265 0.110 Uiso 1 1 calc R U . . .
H241 H 0.824450 0.037716 0.437510 0.110 Uiso 1 1 calc R U . . .
C183 C 0.3756(4) 0.0447(3) 0.5693(3) 0.0715(16) Uani 1 1 d . . . . .
H242 H 0.341571 0.044747 0.605485 0.107 Uiso 1 1 calc R U . . .
H243 H 0.382771 0.004996 0.569835 0.107 Uiso 1 1 calc R U . . .
H244 H 0.348729 0.071483 0.535795 0.107 Uiso 1 1 calc R U . . .
C184 C 0.4603(4) 0.2916(3) 0.8211(3) 0.0808(19) Uani 1 1 d . . . . .
H245 H 0.486504 0.312113 0.837716 0.121 Uiso 1 1 calc R U . . .
H246 H 0.501423 0.264564 0.809050 0.121 Uiso 1 1 calc R U . . .
H247 H 0.417387 0.269379 0.850490 0.121 Uiso 1 1 calc R U . . .
C185 C 0.8513(4) 0.1698(4) 1.1296(2) 0.095(2) Uani 1 1 d . . . . .
H248 H 0.890621 0.135283 1.142761 0.142 Uiso 1 1 calc R U . . .
H249 H 0.796593 0.159966 1.151148 0.142 Uiso 1 1 calc R U . . .
H250 H 0.867618 0.201674 1.136894 0.142 Uiso 1 1 calc R U . . .
C186 C 0.7352(4) 0.9544(3) 0.1744(4) 0.096(3) Uani 1 1 d . . . . .
H251 H 0.743604 0.936721 0.146884 0.115 Uiso 1 1 calc R U . . .
C187 C 0.7064(5) 1.0075(5) 0.2549(3) 0.133(4) Uani 1 1 d . . . . .
H252 H 0.696937 1.026271 0.281612 0.160 Uiso 1 1 calc R U . . .
C188 C 0.7772(4) 1.0161(4) 0.2127(3) 0.102(3) Uani 1 1 d . . . . .
H253 H 0.815680 1.040523 0.211787 0.122 Uiso 1 1 calc R U . . .
C189 C 0.9455(6) 0.2621(4) 0.2030(4) 0.119(3) Uani 1 1 d . . . . .
H254 H 0.996397 0.281573 0.188827 0.179 Uiso 1 1 calc R U . . .
H255 H 0.915388 0.272018 0.170305 0.179 Uiso 1 1 calc R U . . .
H256 H 0.958615 0.219589 0.220584 0.179 Uiso 1 1 calc R U . . .
C190 C 0.6509(5) 0.9711(4) 0.2566(4) 0.126(4) Uani 1 1 d . . . . .
H257 H 0.603225 0.964777 0.285069 0.151 Uiso 1 1 calc R U . . .
C191 C 0.6636(5) 0.9439(3) 0.2175(6) 0.135(5) Uani 1 1 d . . . . .
H258 H 0.625593 0.918745 0.219276 0.162 Uiso 1 1 calc R U . . .
Cl7 Cl 0.1955(2) 0.25512(16) 1.14468(13) 0.0429(9) Uiso 0.485(5) 1 d . . P A 2
Cl8 Cl 0.38931(17) 0.28534(11) 1.07064(16) 0.0442(7) Uiso 0.485(5) 1 d . . P A
2
Cl9 Cl 0.14743(18) 0.23150(10) 1.03351(13) 0.0355(6) Uiso 0.485(5) 1 d . . P A
2
Cl10 Cl 0.3391(2) 0.26635(11) 0.95727(11) 0.0480(8) Uiso 0.485(5) 1 d . . P A 2
Cl11 Cl 0.3019(4) 0.2506(3) 0.9533(3) 0.0558(17) Uiso 0.207(3) 1 d . . P A 3
Cl12 Cl 0.4084(6) 0.2888(5) 1.0290(5) 0.100(3) Uiso 0.207(3) 1 d . . P A 3
Cl13 Cl 0.2417(6) 0.2817(4) 1.1287(4) 0.094(3) Uiso 0.207(3) 1 d . . P A 3
Cl14 Cl 0.1290(4) 0.2369(2) 1.0553(3) 0.0423(14) Uiso 0.207(3) 1 d . . P A 3
C3 C 0.63714(19) 0.18800(13) 0.70398(13) 0.0168(6) Uani 1 1 d . . . . .
C4 C 0.87031(19) 0.26102(14) 0.79076(13) 0.0183(6) Uani 1 1 d . . . . .
C5 C 0.84814(19) 0.44297(13) 0.42243(13) 0.0175(6) Uani 1 1 d . . . . .
C6 C 0.8272(2) 0.22859(13) 0.53586(14) 0.0187(6) Uani 1 1 d . . . . .
C7 C 0.64444(19) 0.19252(13) 0.75680(13) 0.0176(6) Uani 1 1 d . . . . .
C8 C 0.86951(18) 0.41836(13) 0.68251(13) 0.0166(6) Uani 1 1 d . . . . .
C9 C 0.68028(19) 0.43273(13) 0.71701(13) 0.0166(6) Uani 1 1 d . . . . .
C10 C 0.8510(2) 0.44917(14) 0.36389(13) 0.0196(6) Uani 1 1 d . . . . .
H10 H 0.841018 0.417549 0.355415 0.024 Uiso 1 1 calc R U . . .
C11 C 0.67363(19) 0.33481(13) 0.76611(13) 0.0168(6) Uani 1 1 d . . . . .
C12 C 0.84549(18) 0.23863(13) 0.71513(13) 0.0168(6) Uani 1 1 d . . . . .
C13 C 0.63492(18) 0.31562(13) 0.55827(13) 0.0165(6) Uani 1 1 d . . . . .
C14 C 0.86235(19) 0.21295(13) 0.77706(13) 0.0178(6) Uani 1 1 d . . . . .
C15 C 0.89098(19) 0.47617(13) 0.67718(14) 0.0186(6) Uani 1 1 d . . . . .
C16 C 0.67012(19) 0.35957(13) 0.81135(13) 0.0170(6) Uani 1 1 d . . . . .
C17 C 0.89055(19) 0.51459(13) 0.61770(13) 0.0181(6) Uani 1 1 d . . . . .
C18 C 0.82248(19) 0.28928(13) 0.53421(13) 0.0176(6) Uani 1 1 d . . . . .
C19 C 0.83285(19) 0.39250(13) 0.47957(13) 0.0177(6) Uani 1 1 d . . . . .
C20 C 0.83345(19) 0.18965(13) 0.59464(13) 0.0184(6) Uani 1 1 d . . . . .
C21 C 0.67477(19) 0.45901(14) 0.80933(13) 0.0183(6) Uani 1 1 d . . . . .
H21 H 0.678631 0.499865 0.788199 0.022 Uiso 1 1 calc R U . . .
C22 C 0.65298(19) 0.56240(13) 0.57549(13) 0.0181(6) Uani 1 1 d . . . . .
C23 C 0.61263(19) 0.39216(13) 0.46886(13) 0.0177(6) Uani 1 1 d . . . . .
C24 C 0.65009(19) 0.49341(13) 0.53620(13) 0.0168(6) Uani 1 1 d . . . . .
C25 C 0.64785(19) 0.61739(13) 0.57992(13) 0.0179(6) Uani 1 1 d . . . . .
H25 H 0.656629 0.620007 0.614599 0.022 Uiso 1 1 calc R U . . .
C26 C 0.86816(19) 0.47949(13) 0.58792(13) 0.0174(6) Uani 1 1 d . . . . .
C27 C 0.6676(2) 0.43355(14) 0.87120(14) 0.0192(6) Uani 1 1 d . . . . .
C28 C 0.8421(2) 0.12775(14) 0.61160(14) 0.0209(6) Uani 1 1 d . . . . .
H28 H 0.846170 0.101892 0.650881 0.025 Uiso 1 1 calc R U . . .
C29 C 0.66971(18) 0.50089(13) 0.61860(13) 0.0159(6) Uani 1 1 d . . . . .
C30 C 0.87177(19) 0.15420(13) 0.81844(13) 0.0189(6) Uani 1 1 d . . . . .
H30 H 0.866394 0.122086 0.809170 0.023 Uiso 1 1 calc R U . . .
C31 C 0.85944(19) 0.31528(13) 0.73696(13) 0.0172(6) Uani 1 1 d . . . . .
C32 C 0.63951(19) 0.55789(13) 0.52410(13) 0.0172(6) Uani 1 1 d . . . . .
C33 C 0.6186(2) 0.60838(13) 0.47457(14) 0.0191(6) Uani 1 1 d . . . . .
H33 H 0.608693 0.605054 0.440508 0.023 Uiso 1 1 calc R U . . .
C34 C 0.6356(2) 0.14349(13) 0.81125(14) 0.0194(6) Uani 1 1 d . . . . .
H34 H 0.639872 0.146687 0.846581 0.023 Uiso 1 1 calc R U . . .
C35 C 0.64614(18) 0.24748(13) 0.65657(13) 0.0160(6) Uani 1 1 d . . . . .
C36 C 0.8831(2) 0.54486(14) 0.39065(13) 0.0197(6) Uani 1 1 d . . . . .
H36 H 0.894342 0.575855 0.399567 0.024 Uiso 1 1 calc R U . . .
C37 C 0.8294(2) 0.20765(14) 0.49120(14) 0.0229(7) Uani 1 1 d . . . . .
H37 H 0.825177 0.233843 0.452049 0.027 Uiso 1 1 calc R U . . .
C38 C 0.66022(18) 0.25500(13) 0.74016(13) 0.0162(6) Uani 1 1 d . . . . .
C39 C 0.63572(19) 0.41386(13) 0.51039(13) 0.0168(6) Uani 1 1 d . . . . .
C40 C 0.6134(2) 0.08505(13) 0.75620(14) 0.0197(6) Uani 1 1 d . . . . .
C41 C 0.8895(2) 0.14528(14) 0.87413(14) 0.0204(6) Uani 1 1 d . . . . .
C42 C 0.9100(2) 0.57364(13) 0.59695(14) 0.0200(6) Uani 1 1 d . . . . .
H42 H 0.910187 0.599137 0.557086 0.024 Uiso 1 1 calc R U . . .
C43 C 0.62908(19) 0.66846(13) 0.53050(14) 0.0197(6) Uani 1 1 d . . . . .
C44 C 0.6201(2) 0.08945(13) 0.81088(14) 0.0200(6) Uani 1 1 d . . . . .
C45 C 0.9106(2) 0.49450(14) 0.71879(14) 0.0200(6) Uani 1 1 d . . . . .
H45 H 0.911118 0.468331 0.758380 0.024 Uiso 1 1 calc R U . . .
C46 C 0.86274(19) 0.49016(14) 0.43577(13) 0.0188(6) Uani 1 1 d . . . . .
C47 C 0.9290(2) 0.59304(13) 0.63796(14) 0.0202(6) Uani 1 1 d . . . . .
C48 C 0.82999(18) 0.22752(13) 0.62793(13) 0.0166(6) Uani 1 1 d . . . . .
C49 C 0.5929(2) 0.42163(14) 0.41124(13) 0.0201(6) Uani 1 1 d . . . . .
H49 H 0.592008 0.463022 0.391896 0.024 Uiso 1 1 calc R U . . .
C50 C 0.62194(19) 0.13446(13) 0.70249(14) 0.0178(6) Uani 1 1 d . . . . .
H50 H 0.617700 0.131951 0.666832 0.021 Uiso 1 1 calc R U . . .
C51 C 0.6600(2) 0.33373(14) 0.87352(13) 0.0196(6) Uani 1 1 d . . . . .
H51 H 0.654665 0.292982 0.894228 0.023 Uiso 1 1 calc R U . . .
C52 C 0.8691(2) 0.50410(14) 0.31838(13) 0.0194(6) Uani 1 1 d . . . . .
C53 C 0.85409(19) 0.46770(13) 0.50091(13) 0.0170(6) Uani 1 1 d . . . . .
C54 C 0.8869(2) 0.25320(14) 0.84667(14) 0.0198(6) Uani 1 1 d . . . . .
H54 H 0.891683 0.285722 0.855490 0.024 Uiso 1 1 calc R U . . .
C55 C 0.9295(2) 0.55321(14) 0.69913(14) 0.0207(6) Uani 1 1 d . . . . .
C56 C 0.8960(2) 0.19484(14) 0.88856(14) 0.0215(6) Uani 1 1 d . . . . .
C57 C 1.0757(2) 0.34203(17) 0.56159(15) 0.0291(8) Uani 1 1 d . . . . .
H57 H 1.052130 0.381393 0.546889 0.035 Uiso 1 1 calc R U . . .
C58 C 0.5615(2) 0.47164(14) 0.29136(14) 0.0245(7) Uani 1 1 d . . . . .
H58 H 0.614888 0.483423 0.291993 0.029 Uiso 1 1 calc R U . . .
H58A H 0.517294 0.494894 0.307060 0.029 Uiso 1 1 calc R U . . .
C59 C 0.5693(2) 0.23044(14) 0.40715(14) 0.0225(7) Uani 1 1 d . . . . .
H59 H 0.527276 0.215220 0.441806 0.027 Uiso 1 1 calc R U . . .
H59A H 0.624101 0.216641 0.419559 0.027 Uiso 1 1 calc R U . . .
C60 C 0.5947(2) 0.29482(14) 0.47178(14) 0.0205(6) Uani 1 1 d . . . . .
H60 H 0.594976 0.253520 0.491824 0.025 Uiso 1 1 calc R U . . .
C61 C 0.9022(2) 0.65605(13) 0.29554(14) 0.0216(7) Uani 1 1 d . . . . .
H61 H 0.951781 0.653754 0.312508 0.026 Uiso 1 1 calc R U . . .
H61A H 0.853384 0.659106 0.323811 0.026 Uiso 1 1 calc R U . . .
C62 C 0.8383(2) 0.47433(14) 0.24478(14) 0.0230(7) Uani 1 1 d . . . . .
H62 H 0.784247 0.464074 0.268520 0.028 Uiso 1 1 calc R U . . .
H62A H 0.876065 0.438043 0.253438 0.028 Uiso 1 1 calc R U . . .
C63 C 0.8382(2) 0.14600(15) 0.50768(15) 0.0280(8) Uani 1 1 d . . . . .
C64 C 0.5747(2) 0.38685(14) 0.38359(13) 0.0205(6) Uani 1 1 d . . . . .
C65 C 0.61313(19) 0.66394(13) 0.47818(14) 0.0191(6) Uani 1 1 d . . . . .
C66 C 0.8861(2) 0.55184(13) 0.33184(13) 0.0190(6) Uani 1 1 d . . . . .
C67 C 1.0252(2) 0.29557(18) 0.59355(16) 0.0311(8) Uani 1 1 d . . . . .
H67 H 0.967506 0.303846 0.600424 0.037 Uiso 1 1 calc R U . . .
C68 C 0.9538(2) 0.58160(16) 0.82828(15) 0.0270(7) Uani 1 1 d . . . . .
H68 H 0.912355 0.615835 0.820176 0.032 Uiso 1 1 calc R U . . .
H68A H 1.008542 0.596398 0.811980 0.032 Uiso 1 1 calc R U . . .
C69 C 0.5908(2) 0.02384(14) 0.70786(14) 0.0238(7) Uani 1 1 d . . . . .
H69 H 0.641565 0.034065 0.679556 0.029 Uiso 1 1 calc R U . . .
H69A H 0.544396 0.050499 0.689830 0.029 Uiso 1 1 calc R U . . .
C70 C 0.6581(2) 0.37097(14) 0.90348(13) 0.0205(6) Uani 1 1 d . . . . .
C71 C 0.8848(2) 0.03900(14) 0.91136(14) 0.0247(7) Uani 1 1 d . . . . .
H71 H 0.925975 0.031392 0.880805 0.030 Uiso 1 1 calc R U . . .
H71A H 0.829739 0.044950 0.899788 0.030 Uiso 1 1 calc R U . . .
C72 C 0.6734(2) 0.16568(15) 0.94184(16) 0.0295(8) Uani 1 1 d . . . . .
H72 H 0.703388 0.185482 0.904580 0.035 Uiso 1 1 calc R U . . .
C73 C 0.6287(3) 0.69284(17) 0.77427(18) 0.0400(10) Uani 1 1 d . . . . .
H73 H 0.600458 0.716221 0.794734 0.048 Uiso 1 1 calc R U . . .
C74 C 0.9388(2) 0.54288(15) 0.79787(14) 0.0237(7) Uani 1 1 d . . . . .
H74 H 0.978507 0.507621 0.806854 0.028 Uiso 1 1 calc R U . . .
H74A H 0.882742 0.530040 0.811706 0.028 Uiso 1 1 calc R U . . .
C75 C 0.5832(2) 0.66011(15) 0.75795(15) 0.0298(8) Uani 1 1 d . . . . .
C76 C 0.8445(2) 0.10617(14) 0.56784(15) 0.0256(7) Uani 1 1 d . . . . .
C77 C 0.5932(2) 0.71718(14) 0.37589(14) 0.0244(7) Uani 1 1 d . . . . .
H77 H 0.548704 0.694604 0.377653 0.029 Uiso 1 1 calc R U . . .
H77A H 0.646033 0.699208 0.362297 0.029 Uiso 1 1 calc R U . . .
C78 C 0.9493(2) 0.54731(18) 0.89559(16) 0.0333(8) Uani 1 1 d . . . . .
H78 H 0.986790 0.510957 0.903663 0.040 Uiso 1 1 calc R U . . .
H78A H 0.892912 0.535960 0.912435 0.040 Uiso 1 1 calc R U . . .
C79 C 0.9004(2) 0.71022(14) 0.23721(14) 0.0242(7) Uani 1 1 d . . . . .
H79 H 0.850545 0.712238 0.220691 0.029 Uiso 1 1 calc R U . . .
H79A H 0.948710 0.706281 0.208921 0.029 Uiso 1 1 calc R U . . .
C80 C 0.6561(2) 0.73268(14) 0.57390(15) 0.0229(7) Uani 1 1 d . . . . .
H80 H 0.710539 0.710636 0.580080 0.028 Uiso 1 1 calc R U . . .
H80A H 0.617945 0.717445 0.610808 0.028 Uiso 1 1 calc R U . . .
C81 C 0.5787(2) 0.78210(15) 0.33399(15) 0.0279(7) Uani 1 1 d . . . . .
H81 H 0.524280 0.798461 0.347197 0.033 Uiso 1 1 calc R U . . .
H81A H 0.620518 0.804622 0.336168 0.033 Uiso 1 1 calc R U . . .
C82 C 0.8845(2) 0.39045(16) 0.88258(16) 0.0315(8) Uani 1 1 d . . . . .
H82 H 0.845183 0.399771 0.857008 0.038 Uiso 1 1 calc R U . . .
C83 C 0.6280(2) 0.62560(15) 0.72721(15) 0.0291(8) Uani 1 1 d . . . . .
H83 H 0.599320 0.603382 0.715734 0.035 Uiso 1 1 calc R U . . .
C84 C 0.9677(2) 0.37787(15) 0.86352(16) 0.0288(8) Uani 1 1 d . . . . .
H84 H 0.983854 0.379098 0.825037 0.035 Uiso 1 1 calc R U . . .
C85 C 0.9285(3) 0.22687(16) 0.96035(16) 0.0371(9) Uani 1 1 d . . . . .
H85 H 0.884394 0.259306 0.950651 0.044 Uiso 1 1 calc R U . . .
H85A H 0.981110 0.242466 0.938079 0.044 Uiso 1 1 calc R U . . .
C86 C 0.6245(3) 0.28060(15) 1.06407(14) 0.0297(8) Uani 1 1 d . . . . .
H86 H 0.578549 0.307143 1.073282 0.036 Uiso 1 1 calc R U . . .
H86A H 0.675280 0.289516 1.072161 0.036 Uiso 1 1 calc R U . . .
C87 C 0.6626(2) 0.79888(14) 0.55570(15) 0.0247(7) Uani 1 1 d . . . . .
H87 H 0.608945 0.820789 0.546218 0.030 Uiso 1 1 calc R U . . .
H87A H 0.703403 0.812987 0.520110 0.030 Uiso 1 1 calc R U . . .
C88 C 0.5868(2) 0.17594(16) 0.95122(16) 0.0301(8) Uani 1 1 d . . . . .
H88 H 0.558749 0.202493 0.920062 0.036 Uiso 1 1 calc R U . . .
C89 C 0.8299(2) 0.50192(15) 0.17912(14) 0.0237(7) Uani 1 1 d . . . . .
H89 H 0.883218 0.515052 0.155814 0.028 Uiso 1 1 calc R U . . .
H89A H 0.789300 0.536661 0.171286 0.028 Uiso 1 1 calc R U . . .
C90 C 0.6227(2) 0.03588(14) 0.91633(14) 0.0232(7) Uani 1 1 d . . . . .
H90 H 0.580878 0.062748 0.928875 0.028 Uiso 1 1 calc R U . . .
H90A H 0.677632 0.047768 0.913244 0.028 Uiso 1 1 calc R U . . .
C91 C 0.9185(3) 0.37545(19) 0.97736(18) 0.0387(9) Uani 1 1 d . . . . .
H91 H 0.902223 0.375040 1.015536 0.046 Uiso 1 1 calc R U . . .
C92 C 0.6335(2) 0.29094(14) 0.99866(14) 0.0255(7) Uani 1 1 d . . . . .
H92 H 0.679939 0.265000 0.988971 0.031 Uiso 1 1 calc R U . . .
H92A H 0.582917 0.282050 0.990257 0.031 Uiso 1 1 calc R U . . .
C93 C 0.9385(2) 0.69432(14) 0.56675(14) 0.0235(7) Uani 1 1 d . . . . .
H93 H 0.885146 0.693340 0.555871 0.028 Uiso 1 1 calc R U . . .
H93A H 0.982846 0.687125 0.537590 0.028 Uiso 1 1 calc R U . . .
C94 C 0.6937(2) 0.54916(15) 0.92195(15) 0.0269(7) Uani 1 1 d . . . . .
H94 H 0.705632 0.590709 0.901627 0.032 Uiso 1 1 calc R U . . .
H94A H 0.741794 0.526722 0.940952 0.032 Uiso 1 1 calc R U . . .
C95 C 0.8888(2) -0.01302(15) 0.97117(15) 0.0292(8) Uani 1 1 d . . . . .
H95 H 0.849009 -0.003610 1.001306 0.035 Uiso 1 1 calc R U . . .
H95A H 0.944245 -0.018012 0.981860 0.035 Uiso 1 1 calc R U . . .
C96 C 0.8702(3) -0.07152(15) 0.97124(17) 0.0339(8) Uani 1 1 d . . . . .
H96 H 0.911676 -0.082364 0.942769 0.041 Uiso 1 1 calc R U . . .
H96A H 0.815775 -0.066378 0.958981 0.041 Uiso 1 1 calc R U . . .
C97 C 0.5761(2) 0.32339(14) 0.41407(14) 0.0202(6) Uani 1 1 d . . . . .
C98 C 0.5521(2) 0.48241(16) 0.22831(14) 0.0273(7) Uani 1 1 d . . . . .
H98 H 0.497243 0.472278 0.228300 0.033 Uiso 1 1 calc R U . . .
H98A H 0.593535 0.456074 0.214742 0.033 Uiso 1 1 calc R U . . .
C99 C 1.0602(2) 0.23701(18) 0.61522(16) 0.0343(8) Uani 1 1 d . . . . .
H99 H 1.025724 0.206177 0.636260 0.041 Uiso 1 1 calc R U . . .
C100 C 1.1466(3) 0.22359(17) 0.60593(17) 0.0338(8) Uani 1 1 d . . . . .
C101 C 0.5598(2) 0.20840(15) 0.36015(15) 0.0260(7) Uani 1 1 d . . . . .
H101 H 0.506203 0.224622 0.346389 0.031 Uiso 1 1 calc R U . . .
H102 H 0.603254 0.222991 0.326317 0.031 Uiso 1 1 calc R U . . .
C102 C 0.6152(2) -0.02838(14) 0.96067(14) 0.0259(7) Uani 1 1 d . . . . .
H103 H 0.655310 -0.054683 0.946150 0.031 Uiso 1 1 calc R U . . .
H104 H 0.559675 -0.039193 0.963411 0.031 Uiso 1 1 calc R U . . .
C103 C 0.5417(2) 0.14660(17) 1.00713(17) 0.0334(8) Uani 1 1 d . . . . .
H105 H 0.483838 0.154120 1.013199 0.040 Uiso 1 1 calc R U . . .
C104 C 0.6831(2) 0.52636(14) 0.87596(14) 0.0239(7) Uani 1 1 d . . . . .
H106 H 0.636559 0.549222 0.855264 0.029 Uiso 1 1 calc R U . . .
H107 H 0.733314 0.530750 0.846861 0.029 Uiso 1 1 calc R U . . .
C105 C 0.6185(3) 0.54486(17) 0.97014(16) 0.0334(8) Uani 1 1 d . . . . .
H108 H 0.612297 0.502975 0.994983 0.040 Uiso 1 1 calc R U . . .
H109 H 0.629339 0.563712 0.995194 0.040 Uiso 1 1 calc R U . . .
C106 C 0.5826(2) 0.79026(17) 0.26985(16) 0.0348(8) Uani 1 1 d . . . . .
H110 H 0.557338 0.829877 0.247878 0.042 Uiso 1 1 calc R U . . .
H111 H 0.550062 0.761261 0.268617 0.042 Uiso 1 1 calc R U . . .
C107 C 1.0278(2) 0.36334(15) 0.90110(16) 0.0281(7) Uani 1 1 d . . . . .
C108 C 0.8884(2) -0.10827(15) 0.69097(16) 0.0300(8) Uani 1 1 d . . . . .
H112 H 0.843106 -0.105203 0.721560 0.036 Uiso 1 1 calc R U . . .
H113 H 0.940117 -0.104400 0.702034 0.036 Uiso 1 1 calc R U . . .
C109 C 0.9437(2) 0.75439(14) 0.56872(15) 0.0245(7) Uani 1 1 d . . . . .
H114 H 0.997584 0.754717 0.579200 0.029 Uiso 1 1 calc R U . . .
H115 H 0.900699 0.759918 0.599471 0.029 Uiso 1 1 calc R U . . .
C110 C 0.8658(2) 0.00349(14) 0.63522(15) 0.0271(7) Uani 1 1 d . . . . .
H116 H 0.818445 0.006587 0.664508 0.033 Uiso 1 1 calc R U . . .
H117 H 0.915884 0.009682 0.646516 0.033 Uiso 1 1 calc R U . . .
C111 C 0.7145(3) 0.62380(16) 0.71344(16) 0.0332(8) Uani 1 1 d . . . . .
H118 H 0.743156 0.600288 0.693206 0.040 Uiso 1 1 calc R U . . .
C112 C 0.5622(3) 0.54682(17) 0.18485(16) 0.0347(8) Uani 1 1 d . . . . .
H119 H 0.614963 0.558144 0.187368 0.042 Uiso 1 1 calc R U . . .
H120 H 0.517689 0.572883 0.196324 0.042 Uiso 1 1 calc R U . . .
C113 C 0.8019(2) 0.45654(17) 0.16029(16) 0.0308(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 N2 2.402(2) . ?
Tb1 N11 2.406(2) . ?
Tb1 N12 2.408(2) . ?
Tb1 N13 2.409(3) . ?
Tb1 N9 2.410(2) . ?
Tb1 N1 2.415(3) . ?
Tb1 N6 2.416(3) . ?
Tb1 N4 2.420(2) . ?
Sb1 Cl13 2.190(9) . ?
Sb1 Cl5 2.235(5) . ?
Sb1 Cl10 2.294(2) . ?
Sb1 Cl8 2.322(3) . ?
Sb1 Cl2 2.3512(12) . ?
Sb1 Cl12 2.346(10) . ?
Sb1 Cl1 2.3631(11) . ?
Sb1 Cl7 2.414(3) . ?
Sb1 Cl3 2.420(4) . ?
Sb1 Cl9 2.417(2) . ?
Sb1 Cl11 2.444(6) . ?
Sb1 Cl6 2.460(4) . ?
O1 C27 1.359(3) . ?
O1 C104 1.447(4) . ?
O2 C40 1.360(3) . ?
O2 C69 1.444(4) . ?
O3 C66 1.362(4) . ?
O3 C61 1.443(4) . ?
O4 C55 1.363(3) . ?
O4 C74 1.447(4) . ?
O5 C56 1.361(4) . ?
O5 C85 1.446(4) . ?
N1 C31 1.376(4) . ?
N1 C12 1.377(4) . ?
O6 C47 1.364(4) . ?
O6 C93 1.442(4) . ?
O7 C44 1.357(4) . ?
O7 C90 1.445(4) . ?
O8 C64 1.364(4) . ?
O8 C58 1.442(4) . ?
O9 C52 1.363(4) . ?
O9 C62 1.447(4) . ?
O10 C97 1.365(3) . ?
O10 C59 1.437(4) . ?
O11 C41 1.359(4) . ?
O11 C71 1.441(4) . ?
O12 C70 1.358(4) . ?
O12 C92 1.439(4) . ?
N2 C9 1.373(4) . ?
N2 C11 1.378(4) . ?
N3 C31 1.337(4) . ?
N3 C8 1.340(4) . ?
N4 C26 1.371(4) . ?
N4 C8 1.377(4) . ?
O13 C43 1.362(3) . ?
O13 C80 1.441(4) . ?
O14 C65 1.360(4) . ?
O14 C77 1.440(4) . ?
N5 C11 1.338(4) . ?
N5 C38 1.343(4) . ?
N6 C39 1.369(4) . ?
N6 C13 1.379(4) . ?
O15 C76 1.362(4) . ?
O15 C110 1.440(4) . ?
N7 C26 1.342(4) . ?
N7 C53 1.343(4) . ?
N8 C24 1.339(4) . ?
N8 C39 1.345(4) . ?
N9 C18 1.366(4) . ?
N9 C48 1.381(4) . ?
N10 C19 1.336(4) . ?
N10 C18 1.348(4) . ?
N11 C53 1.369(4) . ?
N11 C19 1.382(4) . ?
N12 C38 1.373(4) . ?
N12 C35 1.379(4) . ?
N13 C24 1.371(4) . ?
N13 C29 1.382(4) . ?
N14 C29 1.333(4) . ?
N14 C9 1.344(4) . ?
N15 C13 1.333(4) . ?
N15 C35 1.342(4) . ?
N16 C48 1.339(4) . ?
N16 C12 1.340(4) . ?
O16 C63 1.366(4) . ?
O16 C115 1.434(4) . ?
C1 C16 1.396(4) . ?
C1 C21 1.397(4) . ?
C1 C9 1.462(4) . ?
C2 C23 1.388(4) . ?
C2 C60 1.398(4) . ?
C2 C13 1.475(4) . ?
C114 C117 1.390(6) . ?
C114 C143 1.466(7) . ?
C114 H123 0.9300 . ?
C115 C174 1.530(6) . ?
C115 H124 0.9700 . ?
C115 H125 0.9700 . ?
C116 C91 1.385(6) . ?
C116 C107 1.398(5) . ?
C116 H126 0.9300 . ?
C117 C168 1.378(6) . ?
C117 H127 0.9300 . ?
C118 C91 1.387(6) . ?
C118 C82 1.392(5) . ?
C118 H128 0.9300 . ?
C119 C101 1.513(5) . ?
C119 C164 1.525(5) . ?
C119 H129 0.9700 . ?
C119 H130 0.9700 . ?
C120 C123 1.510(5) . ?
C120 C69 1.514(4) . ?
C120 H131 0.9700 . ?
C120 H132 0.9700 . ?
C121 C75 1.507(6) . ?
C121 H133 0.9600 . ?
C121 H134 0.9600 . ?
C121 H135 0.9600 . ?
C122 C73 1.370(6) . ?
C122 C140 1.394(6) . ?
C122 H136 0.9300 . ?
C123 C151 1.527(5) . ?
C123 H137 0.9700 . ?
C123 H138 0.9700 . ?
C124 C110 1.516(4) . ?
C124 C108 1.520(5) . ?
C124 H139 0.9700 . ?
C124 H140 0.9700 . ?
C125 C161 1.528(5) . ?
C125 C86 1.533(5) . ?
C125 H141 0.9700 . ?
C125 H142 0.9700 . ?
C126 C79 1.520(5) . ?
C126 C157 1.531(5) . ?
C126 H143 0.9700 . ?
C126 H144 0.9700 . ?
C127 C173 1.478(7) . ?
C127 C85 1.513(5) . ?
C127 H145 0.9700 . ?
C127 H146 0.9700 . ?
C128 C96 1.530(5) . ?
C128 H147 0.9600 . ?
C128 H148 0.9600 . ?
C128 H149 0.9600 . ?
C129 C158 1.382(5) . ?
C129 C72 1.389(5) . ?
C129 H150 0.9300 . ?
C130 C158 1.391(6) . ?
C130 C103 1.405(6) . ?
C130 C171 1.505(5) . ?
C131 C107 1.509(5) . ?
C131 H151 0.9600 . ?
C131 H152 0.9600 . ?
C131 H153 0.9600 . ?
C132 C142 1.384(6) . ?
C132 C148 1.385(6) . ?
C132 H154 0.9300 . ?
C133 C138 1.533(5) . ?
C133 H155 0.9600 . ?
C133 H156 0.9600 . ?
C133 H157 0.9600 . ?
C134 C162 1.524(5) . ?
C134 C102 1.526(5) . ?
C134 H158 0.9700 . ?
C134 H159 0.9700 . ?
C135 C144 1.378(6) . ?
C135 C142 1.378(6) . ?
C135 H160 0.9300 . ?
C136 C154 1.525(5) . ?
C136 H161 0.9600 . ?
C136 H162 0.9600 . ?
C136 H163 0.9600 . ?
C137 C145 1.388(5) . ?
C137 C147 1.404(6) . ?
C137 H164 0.9300 . ?
C138 C109 1.531(5) . ?
C138 H165 0.9700 . ?
C138 H166 0.9700 . ?
C139 C57 1.389(5) . ?
C139 C159 1.391(5) . ?
C139 H167 0.9300 . ?
C140 C111 1.390(5) . ?
C140 H168 0.9300 . ?
C141 C152 1.373(6) . ?
C141 C145 1.381(6) . ?
C141 H169 0.9300 . ?
C142 H170 0.9300 . ?
C143 C167 1.365(8) . ?
C143 H171 0.9300 . ?
C144 C165 1.386(7) . ?
C144 H172 0.9300 . ?
C145 H173 0.9300 . ?
C146 C78 1.528(5) . ?
C146 H174 0.9600 . ?
C146 H175 0.9600 . ?
C146 H176 0.9600 . ?
C147 C156 1.396(6) . ?
C147 C175 1.506(6) . ?
C148 C165 1.411(7) . ?
C148 C189 1.544(9) . ?
C149 C169 1.367(7) . ?
C149 C176 1.369(8) . ?
C149 H177 0.9300 . ?
C150 C100 1.515(6) . ?
C150 H178 0.9600 . ?
C150 H179 0.9600 . ?
C150 H180 0.9600 . ?
C151 H181 0.9600 . ?
C151 H182 0.9600 . ?
C151 H183 0.9600 . ?
C152 C156 1.359(6) . ?
C152 H184 0.9300 . ?
C153 C106 1.519(6) . ?
C153 H185 0.9600 . ?
C153 H186 0.9600 . ?
C153 H187 0.9600 . ?
C154 C87 1.525(5) . ?
C154 H188 0.9700 . ?
C154 H189 0.9700 . ?
C155 C113 1.531(5) . ?
C155 H190 0.9600 . ?
C155 H191 0.9600 . ?
C155 H192 0.9600 . ?
C156 H193 0.9300 . ?
C157 H194 0.9600 . ?
C157 H195 0.9600 . ?
C157 H196 0.9600 . ?
C158 H197 0.9300 . ?
C159 C100 1.386(5) . ?
C159 H198 0.9300 . ?
C160 C105 1.518(6) . ?
C160 H199 0.9600 . ?
C160 H200 0.9600 . ?
C160 H201 0.9600 . ?
C161 H202 0.9600 . ?
C161 H203 0.9600 . ?
C161 H204 0.9600 . ?
C162 H205 0.9600 . ?
C162 H206 0.9600 . ?
C162 H207 0.9600 . ?
C163 C112 1.523(5) . ?
C163 H208 0.9600 . ?
C163 H209 0.9600 . ?
C163 H210 0.9600 . ?
C164 H211 0.9600 . ?
C164 H212 0.9600 . ?
C164 H213 0.9600 . ?
C165 H214 0.9300 . ?
C166 C108 1.529(5) . ?
C166 H215 0.9600 . ?
C166 H216 0.9600 . ?
C166 H217 0.9600 . ?
C167 C172 1.318(7) . ?
C167 C184 1.546(8) . ?
C168 C172 1.382(6) . ?
C168 H218 0.9300 . ?
C169 C178 1.345(7) . ?
C169 H219 0.9300 . ?
C170 C178 1.354(7) . ?
C170 C181 1.356(8) . ?
C170 H220 0.9300 . ?
C171 H221 0.9600 . ?
C171 H222 0.9600 . ?
C171 H223 0.9600 . ?
C172 H224 0.9300 . ?
C173 C185 1.525(7) . ?
C173 H225 0.9700 . ?
C173 H226 0.9700 . ?
C174 C182 1.385(8) . ?
C174 H227 0.9700 . ?
C174 H228 0.9700 . ?
C175 H229 0.9600 . ?
C175 H230 0.9600 . ?
C175 H231 0.9600 . ?
C176 C181 1.500(9) . ?
C176 H232 0.9300 . ?
C177 C182 1.546(7) . ?
C177 H233 0.9600 . ?
C177 H234 0.9600 . ?
C177 H235 0.9600 . ?
C178 C183 1.527(8) . ?
C179 C186 1.359(8) . ?
C179 C188 1.375(8) . ?
C179 C180 1.518(7) . ?
C180 H236 0.9600 . ?
C180 H237 0.9600 . ?
C180 H238 0.9600 . ?
C181 H239 0.9300 . ?
C182 H240 0.9700 . ?
C182 H241 0.9700 . ?
C183 H242 0.9600 . ?
C183 H243 0.9600 . ?
C183 H244 0.9600 . ?
C184 H245 0.9600 . ?
C184 H246 0.9600 . ?
C184 H247 0.9600 . ?
C185 H248 0.9600 . ?
C185 H249 0.9600 . ?
C185 H250 0.9600 . ?
C186 C191 1.401(12) . ?
C186 H251 0.9300 . ?
C187 C190 1.360(13) . ?
C187 C188 1.381(9) . ?
C187 H252 0.9300 . ?
C188 H253 0.9300 . ?
C189 H254 0.9600 . ?
C189 H255 0.9600 . ?
C189 H256 0.9600 . ?
C190 C191 1.359(14) . ?
C190 H257 0.9300 . ?
C191 H258 0.9300 . ?
C3 C7 1.391(4) . ?
C3 C50 1.396(4) . ?
C3 C35 1.463(4) . ?
C4 C14 1.389(4) . ?
C4 C54 1.398(4) . ?
C4 C31 1.468(4) . ?
C5 C10 1.392(4) . ?
C5 C46 1.397(4) . ?
C5 C19 1.462(4) . ?
C6 C20 1.394(4) . ?
C6 C37 1.395(4) . ?
C6 C18 1.466(4) . ?
C7 C34 1.396(4) . ?
C7 C38 1.472(4) . ?
C8 C15 1.467(4) . ?
C10 C52 1.392(4) . ?
C10 H10 0.9300 . ?
C11 C16 1.471(4) . ?
C12 C14 1.469(4) . ?
C14 C30 1.393(4) . ?
C15 C17 1.391(4) . ?
C15 C45 1.392(4) . ?
C16 C51 1.395(4) . ?
C17 C42 1.396(4) . ?
C17 C26 1.470(4) . ?
C20 C28 1.394(4) . ?
C20 C48 1.467(4) . ?
C21 C27 1.391(4) . ?
C21 H21 0.9300 . ?
C22 C32 1.388(4) . ?
C22 C25 1.390(4) . ?
C22 C29 1.471(4) . ?
C23 C49 1.391(4) . ?
C23 C39 1.471(4) . ?
C24 C32 1.475(4) . ?
C25 C43 1.393(4) . ?
C25 H25 0.9300 . ?
C27 C70 1.433(4) . ?
C28 C76 1.384(4) . ?
C28 H28 0.9300 . ?
C30 C41 1.392(4) . ?
C30 H30 0.9300 . ?
C32 C33 1.397(4) . ?
C33 C65 1.394(4) . ?
C33 H33 0.9300 . ?
C34 C44 1.397(4) . ?
C34 H34 0.9300 . ?
C36 C66 1.392(4) . ?
C36 C46 1.393(4) . ?
C36 H36 0.9300 . ?
C37 C63 1.390(4) . ?
C37 H37 0.9300 . ?
C40 C50 1.389(4) . ?
C40 C44 1.433(4) . ?
C41 C56 1.429(4) . ?
C42 C47 1.391(4) . ?
C42 H42 0.9300 . ?
C43 C65 1.426(4) . ?
C45 C55 1.388(4) . ?
C45 H45 0.9300 . ?
C46 C53 1.466(4) . ?
C47 C55 1.433(4) . ?
C49 C64 1.393(4) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C70 1.392(4) . ?
C51 H51 0.9300 . ?
C52 C66 1.426(4) . ?
C54 C56 1.391(4) . ?
C54 H54 0.9300 . ?
C57 C67 1.388(5) . ?
C57 H57 0.9300 . ?
C58 C98 1.514(4) . ?
C58 H58 0.9700 . ?
C58 H58A 0.9700 . ?
C59 C101 1.517(4) . ?
C59 H59 0.9700 . ?
C59 H59A 0.9700 . ?
C60 C97 1.386(4) . ?
C60 H60 0.9300 . ?
C61 C79 1.516(4) . ?
C61 H61 0.9700 . ?
C61 H61A 0.9700 . ?
C62 C89 1.515(4) . ?
C62 H62 0.9700 . ?
C62 H62A 0.9700 . ?
C63 C76 1.426(5) . ?
C64 C97 1.427(4) . ?
C67 C99 1.383(6) . ?
C67 H67 0.9300 . ?
C68 C74 1.510(4) . ?
C68 C78 1.526(5) . ?
C68 H68 0.9700 . ?
C68 H68A 0.9700 . ?
C69 H69 0.9700 . ?
C69 H69A 0.9700 . ?
C71 C95 1.518(4) . ?
C71 H71 0.9700 . ?
C71 H71A 0.9700 . ?
C72 C88 1.390(5) . ?
C72 H72 0.9300 . ?
C73 C75 1.396(5) . ?
C73 H73 0.9300 . ?
C74 H74 0.9700 . ?
C74 H74A 0.9700 . ?
C75 C83 1.397(5) . ?
C77 C81 1.517(4) . ?
C77 H77 0.9700 . ?
C77 H77A 0.9700 . ?
C78 H78 0.9700 . ?
C78 H78A 0.9700 . ?
C79 H79 0.9700 . ?
C79 H79A 0.9700 . ?
C80 C87 1.517(4) . ?
C80 H80 0.9700 . ?
C80 H80A 0.9700 . ?
C81 C106 1.512(5) . ?
C81 H81 0.9700 . ?
C81 H81A 0.9700 . ?
C82 C84 1.380(5) . ?
C82 H82 0.9300 . ?
C83 C111 1.388(5) . ?
C83 H83 0.9300 . ?
C84 C107 1.395(5) . ?
C84 H84 0.9300 . ?
C85 H85 0.9700 . ?
C85 H85A 0.9700 . ?
C86 C92 1.519(4) . ?
C86 H86 0.9700 . ?
C86 H86A 0.9700 . ?
C87 H87 0.9700 . ?
C87 H87A 0.9700 . ?
C88 C103 1.394(5) . ?
C88 H88 0.9300 . ?
C89 C113 1.535(4) . ?
C89 H89 0.9700 . ?
C89 H89A 0.9700 . ?
C90 C102 1.520(4) . ?
C90 H90 0.9700 . ?
C90 H90A 0.9700 . ?
C91 H91 0.9300 . ?
C92 H92 0.9700 . ?
C92 H92A 0.9700 . ?
C93 C109 1.515(4) . ?
C93 H93 0.9700 . ?
C93 H93A 0.9700 . ?
C94 C104 1.512(4) . ?
C94 C105 1.522(5) . ?
C94 H94 0.9700 . ?
C94 H94A 0.9700 . ?
C95 C96 1.518(5) . ?
C95 H95 0.9700 . ?
C95 H95A 0.9700 . ?
C96 H96 0.9700 . ?
C96 H96A 0.9700 . ?
C98 C112 1.522(5) . ?
C98 H98 0.9700 . ?
C98 H98A 0.9700 . ?
C99 C100 1.395(6) . ?
C99 H99 0.9300 . ?
C101 H101 0.9700 . ?
C101 H102 0.9700 . ?
C102 H103 0.9700 . ?
C102 H104 0.9700 . ?
C103 H105 0.9300 . ?
C104 H106 0.9700 . ?
C104 H107 0.9700 . ?
C105 H108 0.9700 . ?
C105 H109 0.9700 . ?
C106 H110 0.9700 . ?
C106 H111 0.9700 . ?
C108 H112 0.9700 . ?
C108 H113 0.9700 . ?
C109 H114 0.9700 . ?
C109 H115 0.9700 . ?
C110 H116 0.9700 . ?
C110 H117 0.9700 . ?
C111 H118 0.9300 . ?
C112 H119 0.9700 . ?
C112 H120 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
N2 Tb1 N11 145.59(8) . . ?
N2 Tb1 N12 70.73(8) . . ?
N11 Tb1 N12 142.34(8) . . ?
N2 Tb1 N13 71.37(8) . . ?
N11 Tb1 N13 83.92(8) . . ?
N12 Tb1 N13 110.38(8) . . ?
N2 Tb1 N9 140.83(8) . . ?
N11 Tb1 N9 70.94(8) . . ?
N12 Tb1 N9 79.14(8) . . ?
N13 Tb1 N9 144.87(8) . . ?
N2 Tb1 N1 79.84(8) . . ?
N11 Tb1 N1 109.49(8) . . ?
N12 Tb1 N1 80.50(8) . . ?
N13 Tb1 N1 142.80(8) . . ?
N9 Tb1 N1 70.84(8) . . ?
N2 Tb1 N6 109.91(8) . . ?
N11 Tb1 N6 82.52(8) . . ?
N12 Tb1 N6 70.93(8) . . ?
N13 Tb1 N6 70.43(8) . . ?
N9 Tb1 N6 82.02(8) . . ?
N1 Tb1 N6 143.75(8) . . ?
N2 Tb1 N4 82.69(8) . . ?
N11 Tb1 N4 70.41(8) . . ?
N12 Tb1 N4 143.71(8) . . ?
N13 Tb1 N4 82.59(8) . . ?
N9 Tb1 N4 110.14(8) . . ?
N1 Tb1 N4 70.61(8) . . ?
N6 Tb1 N4 143.58(8) . . ?
Cl10 Sb1 Cl8 91.60(11) . . ?
Cl13 Sb1 Cl2 80.4(3) . . ?
Cl5 Sb1 Cl2 96.17(13) . . ?
Cl10 Sb1 Cl2 87.48(8) . . ?
Cl8 Sb1 Cl2 90.76(7) . . ?
Cl13 Sb1 Cl12 92.5(4) . . ?
Cl2 Sb1 Cl12 88.4(3) . . ?
Cl13 Sb1 Cl1 100.1(3) . . ?
Cl5 Sb1 Cl1 85.07(13) . . ?
Cl10 Sb1 Cl1 91.48(7) . . ?
Cl8 Sb1 Cl1 87.75(7) . . ?
Cl2 Sb1 Cl1 178.16(5) . . ?
Cl12 Sb1 Cl1 89.8(3) . . ?
Cl10 Sb1 Cl7 176.79(11) . . ?
Cl8 Sb1 Cl7 90.73(12) . . ?
Cl2 Sb1 Cl7 90.28(9) . . ?
Cl1 Sb1 Cl7 90.82(8) . . ?
Cl5 Sb1 Cl3 93.40(18) . . ?
Cl2 Sb1 Cl3 95.06(12) . . ?
Cl1 Sb1 Cl3 86.22(12) . . ?
Cl10 Sb1 Cl9 91.40(11) . . ?
Cl8 Sb1 Cl9 176.99(11) . . ?
Cl2 Sb1 Cl9 89.71(6) . . ?
Cl1 Sb1 Cl9 91.84(6) . . ?
Cl7 Sb1 Cl9 86.29(11) . . ?
Cl13 Sb1 Cl11 171.4(3) . . ?
Cl2 Sb1 Cl11 91.10(15) . . ?
Cl12 Sb1 Cl11 86.3(3) . . ?
Cl1 Sb1 Cl11 88.42(15) . . ?
Cl5 Sb1 Cl6 93.90(18) . . ?
Cl2 Sb1 Cl6 92.90(11) . . ?
Cl1 Sb1 Cl6 85.65(11) . . ?
Cl3 Sb1 Cl6 168.56(17) . . ?
C27 O1 C104 116.8(2) . . ?
C40 O2 C69 116.5(2) . . ?
C66 O3 C61 116.4(2) . . ?
C55 O4 C74 116.8(2) . . ?
C56 O5 C85 117.4(3) . . ?
C31 N1 C12 107.5(2) . . ?
C31 N1 Tb1 121.28(19) . . ?
C12 N1 Tb1 123.07(19) . . ?
C47 O6 C93 117.7(2) . . ?
C44 O7 C90 118.5(2) . . ?
C64 O8 C58 117.9(2) . . ?
C52 O9 C62 116.6(2) . . ?
C97 O10 C59 116.6(2) . . ?
C41 O11 C71 117.8(2) . . ?
C70 O12 C92 117.2(2) . . ?
C9 N2 C11 107.6(2) . . ?
C9 N2 Tb1 122.37(19) . . ?
C11 N2 Tb1 123.58(18) . . ?
C31 N3 C8 122.8(3) . . ?
C26 N4 C8 107.3(2) . . ?
C26 N4 Tb1 123.27(19) . . ?
C8 N4 Tb1 121.54(19) . . ?
C43 O13 C80 116.3(2) . . ?
C65 O14 C77 117.6(2) . . ?
C11 N5 C38 123.1(3) . . ?
C39 N6 C13 107.4(2) . . ?
C39 N6 Tb1 123.60(19) . . ?
C13 N6 Tb1 121.51(19) . . ?
C76 O15 C110 118.2(2) . . ?
C26 N7 C53 122.6(3) . . ?
C24 N8 C39 122.4(3) . . ?
C18 N9 C48 107.3(2) . . ?
C18 N9 Tb1 122.9(2) . . ?
C48 N9 Tb1 123.70(19) . . ?
C19 N10 C18 122.6(3) . . ?
C53 N11 C19 107.3(2) . . ?
C53 N11 Tb1 124.26(19) . . ?
C19 N11 Tb1 122.19(19) . . ?
C38 N12 C35 107.4(2) . . ?
C38 N12 Tb1 123.03(18) . . ?
C35 N12 Tb1 121.22(19) . . ?
C24 N13 C29 107.4(2) . . ?
C24 N13 Tb1 124.72(19) . . ?
C29 N13 Tb1 122.58(19) . . ?
C29 N14 C9 123.0(3) . . ?
C13 N15 C35 123.1(3) . . ?
C48 N16 C12 123.4(3) . . ?
C63 O16 C115 118.4(3) . . ?
C16 C1 C21 121.7(3) . . ?
C16 C1 C9 106.6(2) . . ?
C21 C1 C9 131.7(3) . . ?
C23 C2 C60 121.4(3) . . ?
C23 C2 C13 106.8(3) . . ?
C60 C2 C13 131.9(3) . . ?
C117 C114 C143 116.6(4) . . ?
C117 C114 H123 121.7 . . ?
C143 C114 H123 121.7 . . ?
O16 C115 C174 106.3(3) . . ?
O16 C115 H124 110.5 . . ?
C174 C115 H124 110.5 . . ?
O16 C115 H125 110.5 . . ?
C174 C115 H125 110.5 . . ?
H124 C115 H125 108.7 . . ?
C91 C116 C107 120.5(4) . . ?
C91 C116 H126 119.8 . . ?
C107 C116 H126 119.8 . . ?
C168 C117 C114 118.0(4) . . ?
C168 C117 H127 121.0 . . ?
C114 C117 H127 121.0 . . ?
C91 C118 C82 119.1(4) . . ?
C91 C118 H128 120.5 . . ?
C82 C118 H128 120.5 . . ?
C101 C119 C164 111.4(3) . . ?
C101 C119 H129 109.3 . . ?
C164 C119 H129 109.3 . . ?
C101 C119 H130 109.3 . . ?
C164 C119 H130 109.3 . . ?
H129 C119 H130 108.0 . . ?
C123 C120 C69 113.5(3) . . ?
C123 C120 H131 108.9 . . ?
C69 C120 H131 108.9 . . ?
C123 C120 H132 108.9 . . ?
C69 C120 H132 108.9 . . ?
H131 C120 H132 107.7 . . ?
C75 C121 H133 109.5 . . ?
C75 C121 H134 109.5 . . ?
H133 C121 H134 109.5 . . ?
C75 C121 H135 109.5 . . ?
H133 C121 H135 109.5 . . ?
H134 C121 H135 109.5 . . ?
C73 C122 C140 120.8(4) . . ?
C73 C122 H136 119.6 . . ?
C140 C122 H136 119.6 . . ?
C120 C123 C151 113.0(3) . . ?
C120 C123 H137 109.0 . . ?
C151 C123 H137 109.0 . . ?
C120 C123 H138 109.0 . . ?
C151 C123 H138 109.0 . . ?
H137 C123 H138 107.8 . . ?
C110 C124 C108 112.4(3) . . ?
C110 C124 H139 109.1 . . ?
C108 C124 H139 109.1 . . ?
C110 C124 H140 109.1 . . ?
C108 C124 H140 109.1 . . ?
H139 C124 H140 107.9 . . ?
C161 C125 C86 113.0(3) . . ?
C161 C125 H141 109.0 . . ?
C86 C125 H141 109.0 . . ?
C161 C125 H142 109.0 . . ?
C86 C125 H142 109.0 . . ?
H141 C125 H142 107.8 . . ?
C79 C126 C157 112.8(3) . . ?
C79 C126 H143 109.0 . . ?
C157 C126 H143 109.0 . . ?
C79 C126 H144 109.0 . . ?
C157 C126 H144 109.0 . . ?
H143 C126 H144 107.8 . . ?
C173 C127 C85 112.6(4) . . ?
C173 C127 H145 109.1 . . ?
C85 C127 H145 109.1 . . ?
C173 C127 H146 109.1 . . ?
C85 C127 H146 109.1 . . ?
H145 C127 H146 107.8 . . ?
C96 C128 H147 109.5 . . ?
C96 C128 H148 109.5 . . ?
H147 C128 H148 109.5 . . ?
C96 C128 H149 109.5 . . ?
H147 C128 H149 109.5 . . ?
H148 C128 H149 109.5 . . ?
C158 C129 C72 119.8(4) . . ?
C158 C129 H150 120.1 . . ?
C72 C129 H150 120.1 . . ?
C158 C130 C103 117.9(3) . . ?
C158 C130 C171 120.5(4) . . ?
C103 C130 C171 121.6(4) . . ?
C107 C131 H151 109.5 . . ?
C107 C131 H152 109.5 . . ?
H151 C131 H152 109.5 . . ?
C107 C131 H153 109.5 . . ?
H151 C131 H153 109.5 . . ?
H152 C131 H153 109.5 . . ?
C142 C132 C148 120.5(4) . . ?
C142 C132 H154 119.7 . . ?
C148 C132 H154 119.7 . . ?
C138 C133 H155 109.5 . . ?
C138 C133 H156 109.5 . . ?
H155 C133 H156 109.5 . . ?
C138 C133 H157 109.5 . . ?
H155 C133 H157 109.5 . . ?
H156 C133 H157 109.5 . . ?
C162 C134 C102 112.0(3) . . ?
C162 C134 H158 109.2 . . ?
C102 C134 H158 109.2 . . ?
C162 C134 H159 109.2 . . ?
C102 C134 H159 109.2 . . ?
H158 C134 H159 107.9 . . ?
C144 C135 C142 119.9(4) . . ?
C144 C135 H160 120.1 . . ?
C142 C135 H160 120.1 . . ?
C154 C136 H161 109.5 . . ?
C154 C136 H162 109.5 . . ?
H161 C136 H162 109.5 . . ?
C154 C136 H163 109.5 . . ?
H161 C136 H163 109.5 . . ?
H162 C136 H163 109.5 . . ?
C145 C137 C147 119.7(4) . . ?
C145 C137 H164 120.1 . . ?
C147 C137 H164 120.1 . . ?
C109 C138 C133 112.5(3) . . ?
C109 C138 H165 109.1 . . ?
C133 C138 H165 109.1 . . ?
C109 C138 H166 109.1 . . ?
C133 C138 H166 109.1 . . ?
H165 C138 H166 107.8 . . ?
C57 C139 C159 119.8(3) . . ?
C57 C139 H167 120.1 . . ?
C159 C139 H167 120.1 . . ?
C111 C140 C122 118.8(4) . . ?
C111 C140 H168 120.6 . . ?
C122 C140 H168 120.6 . . ?
C152 C141 C145 120.2(4) . . ?
C152 C141 H169 119.9 . . ?
C145 C141 H169 119.9 . . ?
C135 C142 C132 120.5(4) . . ?
C135 C142 H170 119.8 . . ?
C132 C142 H170 119.8 . . ?
C167 C143 C114 122.1(4) . . ?
C167 C143 H171 119.0 . . ?
C114 C143 H171 119.0 . . ?
C135 C144 C165 120.5(4) . . ?
C135 C144 H172 119.7 . . ?
C165 C144 H172 119.7 . . ?
C141 C145 C137 120.3(4) . . ?
C141 C145 H173 119.9 . . ?
C137 C145 H173 119.9 . . ?
C78 C146 H174 109.5 . . ?
C78 C146 H175 109.5 . . ?
H174 C146 H175 109.5 . . ?
C78 C146 H176 109.5 . . ?
H174 C146 H176 109.5 . . ?
H175 C146 H176 109.5 . . ?
C156 C147 C137 118.1(4) . . ?
C156 C147 C175 120.5(4) . . ?
C137 C147 C175 121.5(4) . . ?
C132 C148 C165 118.8(4) . . ?
C132 C148 C189 121.1(5) . . ?
C165 C148 C189 120.1(5) . . ?
C169 C149 C176 123.1(5) . . ?
C169 C149 H177 118.5 . . ?
C176 C149 H177 118.5 . . ?
C100 C150 H178 109.5 . . ?
C100 C150 H179 109.5 . . ?
H178 C150 H179 109.5 . . ?
C100 C150 H180 109.5 . . ?
H178 C150 H180 109.5 . . ?
H179 C150 H180 109.5 . . ?
C123 C151 H181 109.5 . . ?
C123 C151 H182 109.5 . . ?
H181 C151 H182 109.5 . . ?
C123 C151 H183 109.5 . . ?
H181 C151 H183 109.5 . . ?
H182 C151 H183 109.5 . . ?
C156 C152 C141 120.1(4) . . ?
C156 C152 H184 119.9 . . ?
C141 C152 H184 119.9 . . ?
C106 C153 H185 109.5 . . ?
C106 C153 H186 109.5 . . ?
H185 C153 H186 109.5 . . ?
C106 C153 H187 109.5 . . ?
H185 C153 H187 109.5 . . ?
H186 C153 H187 109.5 . . ?
C136 C154 C87 112.3(3) . . ?
C136 C154 H188 109.1 . . ?
C87 C154 H188 109.1 . . ?
C136 C154 H189 109.1 . . ?
C87 C154 H189 109.1 . . ?
H188 C154 H189 107.9 . . ?
C113 C155 H190 109.5 . . ?
C113 C155 H191 109.5 . . ?
H190 C155 H191 109.5 . . ?
C113 C155 H192 109.5 . . ?
H190 C155 H192 109.5 . . ?
H191 C155 H192 109.5 . . ?
C152 C156 C147 121.6(4) . . ?
C152 C156 H193 119.2 . . ?
C147 C156 H193 119.2 . . ?
C126 C157 H194 109.5 . . ?
C126 C157 H195 109.5 . . ?
H194 C157 H195 109.5 . . ?
C126 C157 H196 109.5 . . ?
H194 C157 H196 109.5 . . ?
H195 C157 H196 109.5 . . ?
C129 C158 C130 121.9(4) . . ?
C129 C158 H197 119.1 . . ?
C130 C158 H197 119.1 . . ?
C100 C159 C139 121.1(4) . . ?
C100 C159 H198 119.4 . . ?
C139 C159 H198 119.4 . . ?
C105 C160 H199 109.5 . . ?
C105 C160 H200 109.5 . . ?
H199 C160 H200 109.5 . . ?
C105 C160 H201 109.5 . . ?
H199 C160 H201 109.5 . . ?
H200 C160 H201 109.5 . . ?
C125 C161 H202 109.5 . . ?
C125 C161 H203 109.5 . . ?
H202 C161 H203 109.5 . . ?
C125 C161 H204 109.5 . . ?
H202 C161 H204 109.5 . . ?
H203 C161 H204 109.5 . . ?
C134 C162 H205 109.5 . . ?
C134 C162 H206 109.5 . . ?
H205 C162 H206 109.5 . . ?
C134 C162 H207 109.5 . . ?
H205 C162 H207 109.5 . . ?
H206 C162 H207 109.5 . . ?
C112 C163 H208 109.5 . . ?
C112 C163 H209 109.5 . . ?
H208 C163 H209 109.5 . . ?
C112 C163 H210 109.5 . . ?
H208 C163 H210 109.5 . . ?
H209 C163 H210 109.5 . . ?
C119 C164 H211 109.5 . . ?
C119 C164 H212 109.5 . . ?
H211 C164 H212 109.5 . . ?
C119 C164 H213 109.5 . . ?
H211 C164 H213 109.5 . . ?
H212 C164 H213 109.5 . . ?
C144 C165 C148 119.7(4) . . ?
C144 C165 H214 120.1 . . ?
C148 C165 H214 120.1 . . ?
C108 C166 H215 109.5 . . ?
C108 C166 H216 109.5 . . ?
H215 C166 H216 109.5 . . ?
C108 C166 H217 109.5 . . ?
H215 C166 H217 109.5 . . ?
H216 C166 H217 109.5 . . ?
C172 C167 C143 119.2(5) . . ?
C172 C167 C184 118.9(5) . . ?
C143 C167 C184 121.9(5) . . ?
C117 C168 C172 123.3(4) . . ?
C117 C168 H218 118.4 . . ?
C172 C168 H218 118.4 . . ?
C178 C169 C149 121.4(5) . . ?
C178 C169 H219 119.3 . . ?
C149 C169 H219 119.3 . . ?
C178 C170 C181 124.5(5) . . ?
C178 C170 H220 117.8 . . ?
C181 C170 H220 117.8 . . ?
C130 C171 H221 109.5 . . ?
C130 C171 H222 109.5 . . ?
H221 C171 H222 109.5 . . ?
C130 C171 H223 109.5 . . ?
H221 C171 H223 109.5 . . ?
H222 C171 H223 109.5 . . ?
C167 C172 C168 120.8(5) . . ?
C167 C172 H224 119.6 . . ?
C168 C172 H224 119.6 . . ?
C127 C173 C185 113.5(4) . . ?
C127 C173 H225 108.9 . . ?
C185 C173 H225 108.9 . . ?
C127 C173 H226 108.9 . . ?
C185 C173 H226 108.9 . . ?
H225 C173 H226 107.7 . . ?
C182 C174 C115 118.4(6) . . ?
C182 C174 H227 107.7 . . ?
C115 C174 H227 107.7 . . ?
C182 C174 H228 107.7 . . ?
C115 C174 H228 107.7 . . ?
H227 C174 H228 107.1 . . ?
C147 C175 H229 109.5 . . ?
C147 C175 H230 109.5 . . ?
H229 C175 H230 109.5 . . ?
C147 C175 H231 109.5 . . ?
H229 C175 H231 109.5 . . ?
H230 C175 H231 109.5 . . ?
C149 C176 C181 115.4(5) . . ?
C149 C176 H232 122.3 . . ?
C181 C176 H232 122.3 . . ?
C182 C177 H233 109.5 . . ?
C182 C177 H234 109.5 . . ?
H233 C177 H234 109.5 . . ?
C182 C177 H235 109.5 . . ?
H233 C177 H235 109.5 . . ?
H234 C177 H235 109.5 . . ?
C169 C178 C170 118.6(5) . . ?
C169 C178 C183 119.9(5) . . ?
C170 C178 C183 121.5(5) . . ?
C186 C179 C188 117.4(6) . . ?
C186 C179 C180 122.1(6) . . ?
C188 C179 C180 120.4(5) . . ?
C179 C180 H236 109.5 . . ?
C179 C180 H237 109.5 . . ?
H236 C180 H237 109.5 . . ?
C179 C180 H238 109.5 . . ?
H236 C180 H238 109.5 . . ?
H237 C180 H238 109.5 . . ?
C170 C181 C176 117.1(5) . . ?
C170 C181 H239 121.4 . . ?
C176 C181 H239 121.4 . . ?
C174 C182 C177 114.5(6) . . ?
C174 C182 H240 108.6 . . ?
C177 C182 H240 108.6 . . ?
C174 C182 H241 108.6 . . ?
C177 C182 H241 108.6 . . ?
H240 C182 H241 107.6 . . ?
C178 C183 H242 109.5 . . ?
C178 C183 H243 109.5 . . ?
H242 C183 H243 109.5 . . ?
C178 C183 H244 109.5 . . ?
H242 C183 H244 109.5 . . ?
H243 C183 H244 109.5 . . ?
C167 C184 H245 109.5 . . ?
C167 C184 H246 109.5 . . ?
H245 C184 H246 109.5 . . ?
C167 C184 H247 109.5 . . ?
H245 C184 H247 109.5 . . ?
H246 C184 H247 109.5 . . ?
C173 C185 H248 109.5 . . ?
C173 C185 H249 109.5 . . ?
H248 C185 H249 109.5 . . ?
C173 C185 H250 109.5 . . ?
H248 C185 H250 109.5 . . ?
H249 C185 H250 109.5 . . ?
C179 C186 C191 121.6(8) . . ?
C179 C186 H251 119.2 . . ?
C191 C186 H251 119.2 . . ?
C190 C187 C188 118.7(9) . . ?
C190 C187 H252 120.7 . . ?
C188 C187 H252 120.7 . . ?
C179 C188 C187 122.3(7) . . ?
C179 C188 H253 118.9 . . ?
C187 C188 H253 118.9 . . ?
C148 C189 H254 109.5 . . ?
C148 C189 H255 109.5 . . ?
H254 C189 H255 109.5 . . ?
C148 C189 H256 109.5 . . ?
H254 C189 H256 109.5 . . ?
H255 C189 H256 109.5 . . ?
C191 C190 C187 121.2(8) . . ?
C191 C190 H257 119.4 . . ?
C187 C190 H257 119.4 . . ?
C190 C191 C186 118.8(8) . . ?
C190 C191 H258 120.6 . . ?
C186 C191 H258 120.6 . . ?
C7 C3 C50 122.0(3) . . ?
C7 C3 C35 106.9(2) . . ?
C50 C3 C35 131.0(3) . . ?
C14 C4 C54 122.0(3) . . ?
C14 C4 C31 106.7(3) . . ?
C54 C4 C31 131.3(3) . . ?
C10 C5 C46 121.5(3) . . ?
C10 C5 C19 132.3(3) . . ?
C46 C5 C19 106.2(3) . . ?
C20 C6 C37 121.8(3) . . ?
C20 C6 C18 106.3(3) . . ?
C37 C6 C18 131.9(3) . . ?
C3 C7 C34 121.2(3) . . ?
C3 C7 C38 105.8(3) . . ?
C34 C7 C38 132.9(3) . . ?
N3 C8 N4 127.7(3) . . ?
N3 C8 C15 122.3(3) . . ?
N4 C8 C15 110.0(3) . . ?
N14 C9 N2 127.9(3) . . ?
N14 C9 C1 122.0(3) . . ?
N2 C9 C1 110.0(3) . . ?
C5 C10 C52 118.0(3) . . ?
C5 C10 H10 121.0 . . ?
C52 C10 H10 121.0 . . ?
N5 C11 N2 127.7(3) . . ?
N5 C11 C16 122.5(3) . . ?
N2 C11 C16 109.7(2) . . ?
N16 C12 N1 127.3(3) . . ?
N16 C12 C14 122.7(3) . . ?
N1 C12 C14 109.9(2) . . ?
N15 C13 N6 127.9(3) . . ?
N15 C13 C2 122.7(3) . . ?
N6 C13 C2 109.4(3) . . ?
C4 C14 C30 121.3(3) . . ?
C4 C14 C12 106.2(3) . . ?
C30 C14 C12 132.5(3) . . ?
C17 C15 C45 121.9(3) . . ?
C17 C15 C8 106.3(3) . . ?
C45 C15 C8 131.7(3) . . ?
C51 C16 C1 121.4(3) . . ?
C51 C16 C11 132.5(3) . . ?
C1 C16 C11 106.0(3) . . ?
C15 C17 C42 121.3(3) . . ?
C15 C17 C26 106.2(3) . . ?
C42 C17 C26 132.5(3) . . ?
N10 C18 N9 127.5(3) . . ?
N10 C18 C6 122.1(3) . . ?
N9 C18 C6 110.2(3) . . ?
N10 C19 N11 128.1(3) . . ?
N10 C19 C5 121.8(3) . . ?
N11 C19 C5 110.0(2) . . ?
C6 C20 C28 121.4(3) . . ?
C6 C20 C48 106.1(3) . . ?
C28 C20 C48 132.4(3) . . ?
C27 C21 C1 117.6(3) . . ?
C27 C21 H21 121.2 . . ?
C1 C21 H21 121.2 . . ?
C32 C22 C25 121.8(3) . . ?
C32 C22 C29 106.6(3) . . ?
C25 C22 C29 131.6(3) . . ?
C2 C23 C49 122.0(3) . . ?
C2 C23 C39 105.8(3) . . ?
C49 C23 C39 132.2(3) . . ?
N8 C24 N13 127.7(3) . . ?
N8 C24 C32 122.1(3) . . ?
N13 C24 C32 110.1(2) . . ?
C22 C25 C43 117.5(3) . . ?
C22 C25 H25 121.2 . . ?
C43 C25 H25 121.2 . . ?
N7 C26 N4 127.2(3) . . ?
N7 C26 C17 122.6(3) . . ?
N4 C26 C17 110.1(3) . . ?
O1 C27 C21 124.9(3) . . ?
O1 C27 C70 114.3(3) . . ?
C21 C27 C70 120.8(3) . . ?
C76 C28 C20 117.6(3) . . ?
C76 C28 H28 121.2 . . ?
C20 C28 H28 121.2 . . ?
N14 C29 N13 127.9(3) . . ?
N14 C29 C22 122.3(3) . . ?
N13 C29 C22 109.7(2) . . ?
C41 C30 C14 117.7(3) . . ?
C41 C30 H30 121.2 . . ?
C14 C30 H30 121.2 . . ?
N3 C31 N1 128.1(3) . . ?
N3 C31 C4 122.2(3) . . ?
N1 C31 C4 109.6(2) . . ?
C22 C32 C33 121.6(3) . . ?
C22 C32 C24 106.1(3) . . ?
C33 C32 C24 132.3(3) . . ?
C65 C33 C32 117.4(3) . . ?
C65 C33 H33 121.3 . . ?
C32 C33 H33 121.3 . . ?
C7 C34 C44 117.7(3) . . ?
C7 C34 H34 121.1 . . ?
C44 C34 H34 121.1 . . ?
N15 C35 N12 127.7(3) . . ?
N15 C35 C3 122.6(3) . . ?
N12 C35 C3 109.7(2) . . ?
C66 C36 C46 118.2(3) . . ?
C66 C36 H36 120.9 . . ?
C46 C36 H36 120.9 . . ?
C63 C37 C6 117.2(3) . . ?
C63 C37 H37 121.4 . . ?
C6 C37 H37 121.4 . . ?
N5 C38 N12 127.0(3) . . ?
N5 C38 C7 122.8(3) . . ?
N12 C38 C7 110.1(2) . . ?
N8 C39 N6 127.7(3) . . ?
N8 C39 C23 121.7(3) . . ?
N6 C39 C23 110.5(2) . . ?
O2 C40 C50 124.5(3) . . ?
O2 C40 C44 114.8(3) . . ?
C50 C40 C44 120.7(3) . . ?
O11 C41 C30 124.9(3) . . ?
O11 C41 C56 114.2(3) . . ?
C30 C41 C56 120.9(3) . . ?
C47 C42 C17 117.7(3) . . ?
C47 C42 H42 121.1 . . ?
C17 C42 H42 121.1 . . ?
O13 C43 C25 124.6(3) . . ?
O13 C43 C65 114.5(3) . . ?
C25 C43 C65 120.9(3) . . ?
O7 C44 C34 125.2(3) . . ?
O7 C44 C40 114.1(3) . . ?
C34 C44 C40 120.7(3) . . ?
C55 C45 C15 117.7(3) . . ?
C55 C45 H45 121.2 . . ?
C15 C45 H45 121.2 . . ?
C36 C46 C5 121.0(3) . . ?
C36 C46 C53 132.6(3) . . ?
C5 C46 C53 106.3(3) . . ?
O6 C47 C42 125.2(3) . . ?
O6 C47 C55 114.0(3) . . ?
C42 C47 C55 120.7(3) . . ?
N16 C48 N9 127.5(3) . . ?
N16 C48 C20 122.5(3) . . ?
N9 C48 C20 109.9(3) . . ?
C23 C49 C64 117.6(3) . . ?
C23 C49 H49 121.2 . . ?
C64 C49 H49 121.2 . . ?
C40 C50 C3 117.6(3) . . ?
C40 C50 H50 121.2 . . ?
C3 C50 H50 121.2 . . ?
C70 C51 C16 117.8(3) . . ?
C70 C51 H51 121.1 . . ?
C16 C51 H51 121.1 . . ?
O9 C52 C10 124.3(3) . . ?
O9 C52 C66 115.2(3) . . ?
C10 C52 C66 120.5(3) . . ?
N7 C53 N11 127.9(3) . . ?
N7 C53 C46 122.0(3) . . ?
N11 C53 C46 110.1(2) . . ?
C56 C54 C4 117.3(3) . . ?
C56 C54 H54 121.3 . . ?
C4 C54 H54 121.3 . . ?
O4 C55 C45 124.8(3) . . ?
O4 C55 C47 114.5(3) . . ?
C45 C55 C47 120.7(3) . . ?
O5 C56 C54 124.8(3) . . ?
O5 C56 C41 114.5(3) . . ?
C54 C56 C41 120.7(3) . . ?
C67 C57 C139 119.6(4) . . ?
C67 C57 H57 120.2 . . ?
C139 C57 H57 120.2 . . ?
O8 C58 C98 107.5(3) . . ?
O8 C58 H58 110.2 . . ?
C98 C58 H58 110.2 . . ?
O8 C58 H58A 110.2 . . ?
C98 C58 H58A 110.2 . . ?
H58 C58 H58A 108.5 . . ?
O10 C59 C101 107.7(3) . . ?
O10 C59 H59 110.2 . . ?
C101 C59 H59 110.2 . . ?
O10 C59 H59A 110.2 . . ?
C101 C59 H59A 110.2 . . ?
H59 C59 H59A 108.5 . . ?
C97 C60 C2 117.4(3) . . ?
C97 C60 H60 121.3 . . ?
C2 C60 H60 121.3 . . ?
O3 C61 C79 108.1(2) . . ?
O3 C61 H61 110.1 . . ?
C79 C61 H61 110.1 . . ?
O3 C61 H61A 110.1 . . ?
C79 C61 H61A 110.1 . . ?
H61 C61 H61A 108.4 . . ?
O9 C62 C89 108.6(2) . . ?
O9 C62 H62 110.0 . . ?
C89 C62 H62 110.0 . . ?
O9 C62 H62A 110.0 . . ?
C89 C62 H62A 110.0 . . ?
H62 C62 H62A 108.4 . . ?
O16 C63 C37 125.0(3) . . ?
O16 C63 C76 114.0(3) . . ?
C37 C63 C76 121.0(3) . . ?
O8 C64 C49 124.8(3) . . ?
O8 C64 C97 114.8(3) . . ?
C49 C64 C97 120.4(3) . . ?
O14 C65 C33 124.6(3) . . ?
O14 C65 C43 114.7(3) . . ?
C33 C65 C43 120.8(3) . . ?
O3 C66 C36 124.3(3) . . ?
O3 C66 C52 114.9(3) . . ?
C36 C66 C52 120.7(3) . . ?
C99 C67 C57 120.2(3) . . ?
C99 C67 H67 119.9 . . ?
C57 C67 H67 119.9 . . ?
C74 C68 C78 111.9(3) . . ?
C74 C68 H68 109.2 . . ?
C78 C68 H68 109.2 . . ?
C74 C68 H68A 109.2 . . ?
C78 C68 H68A 109.2 . . ?
H68 C68 H68A 107.9 . . ?
O2 C69 C120 108.0(3) . . ?
O2 C69 H69 110.1 . . ?
C120 C69 H69 110.1 . . ?
O2 C69 H69A 110.1 . . ?
C120 C69 H69A 110.1 . . ?
H69 C69 H69A 108.4 . . ?
O12 C70 C51 124.7(3) . . ?
O12 C70 C27 114.6(3) . . ?
C51 C70 C27 120.8(3) . . ?
O11 C71 C95 106.4(3) . . ?
O11 C71 H71 110.4 . . ?
C95 C71 H71 110.4 . . ?
O11 C71 H71A 110.5 . . ?
C95 C71 H71A 110.4 . . ?
H71 C71 H71A 108.6 . . ?
C129 C72 C88 119.6(3) . . ?
C129 C72 H72 120.2 . . ?
C88 C72 H72 120.2 . . ?
C122 C73 C75 121.5(4) . . ?
C122 C73 H73 119.2 . . ?
C75 C73 H73 119.2 . . ?
O4 C74 C68 107.7(3) . . ?
O4 C74 H74 110.2 . . ?
C68 C74 H74 110.2 . . ?
O4 C74 H74A 110.2 . . ?
C68 C74 H74A 110.2 . . ?
H74 C74 H74A 108.5 . . ?
C73 C75 C83 117.5(4) . . ?
C73 C75 C121 122.2(3) . . ?
C83 C75 C121 120.3(3) . . ?
O15 C76 C28 125.0(3) . . ?
O15 C76 C63 114.0(3) . . ?
C28 C76 C63 121.0(3) . . ?
O14 C77 C81 106.6(3) . . ?
O14 C77 H77 110.4 . . ?
C81 C77 H77 110.4 . . ?
O14 C77 H77A 110.4 . . ?
C81 C77 H77A 110.4 . . ?
H77 C77 H77A 108.6 . . ?
C68 C78 C146 111.9(3) . . ?
C68 C78 H78 109.2 . . ?
C146 C78 H78 109.2 . . ?
C68 C78 H78A 109.2 . . ?
C146 C78 H78A 109.2 . . ?
H78 C78 H78A 107.9 . . ?
C61 C79 C126 110.9(3) . . ?
C61 C79 H79 109.5 . . ?
C126 C79 H79 109.5 . . ?
C61 C79 H79A 109.5 . . ?
C126 C79 H79A 109.5 . . ?
H79 C79 H79A 108.1 . . ?
O13 C80 C87 107.9(3) . . ?
O13 C80 H80 110.1 . . ?
C87 C80 H80 110.1 . . ?
O13 C80 H80A 110.1 . . ?
C87 C80 H80A 110.1 . . ?
H80 C80 H80A 108.4 . . ?
C106 C81 C77 113.3(3) . . ?
C106 C81 H81 108.9 . . ?
C77 C81 H81 108.9 . . ?
C106 C81 H81A 108.9 . . ?
C77 C81 H81A 108.9 . . ?
H81 C81 H81A 107.7 . . ?
C84 C82 C118 120.4(4) . . ?
C84 C82 H82 119.8 . . ?
C118 C82 H82 119.8 . . ?
C111 C83 C75 121.3(3) . . ?
C111 C83 H83 119.3 . . ?
C75 C83 H83 119.3 . . ?
C82 C84 C107 121.0(3) . . ?
C82 C84 H84 119.5 . . ?
C107 C84 H84 119.5 . . ?
O5 C85 C127 108.1(3) . . ?
O5 C85 H85 110.1 . . ?
C127 C85 H85 110.1 . . ?
O5 C85 H85A 110.1 . . ?
C127 C85 H85A 110.1 . . ?
H85 C85 H85A 108.4 . . ?
C92 C86 C125 110.1(3) . . ?
C92 C86 H86 109.6 . . ?
C125 C86 H86 109.6 . . ?
C92 C86 H86A 109.6 . . ?
C125 C86 H86A 109.6 . . ?
H86 C86 H86A 108.2 . . ?
C80 C87 C154 111.8(3) . . ?
C80 C87 H87 109.3 . . ?
C154 C87 H87 109.3 . . ?
C80 C87 H87A 109.3 . . ?
C154 C87 H87A 109.3 . . ?
H87 C87 H87A 107.9 . . ?
C72 C88 C103 120.3(4) . . ?
C72 C88 H88 119.9 . . ?
C103 C88 H88 119.9 . . ?
C62 C89 C113 110.7(3) . . ?
C62 C89 H89 109.5 . . ?
C113 C89 H89 109.5 . . ?
C62 C89 H89A 109.5 . . ?
C113 C89 H89A 109.5 . . ?
H89 C89 H89A 108.1 . . ?
O7 C90 C102 106.5(2) . . ?
O7 C90 H90 110.4 . . ?
C102 C90 H90 110.4 . . ?
O7 C90 H90A 110.4 . . ?
C102 C90 H90A 110.4 . . ?
H90 C90 H90A 108.6 . . ?
C116 C91 C118 120.7(4) . . ?
C116 C91 H91 119.7 . . ?
C118 C91 H91 119.7 . . ?
O12 C92 C86 108.0(3) . . ?
O12 C92 H92 110.1 . . ?
C86 C92 H92 110.1 . . ?
O12 C92 H92A 110.1 . . ?
C86 C92 H92A 110.1 . . ?
H92 C92 H92A 108.4 . . ?
O6 C93 C109 106.9(2) . . ?
O6 C93 H93 110.3 . . ?
C109 C93 H93 110.3 . . ?
O6 C93 H93A 110.3 . . ?
C109 C93 H93A 110.3 . . ?
H93 C93 H93A 108.6 . . ?
C104 C94 C105 115.0(3) . . ?
C104 C94 H94 108.5 . . ?
C105 C94 H94 108.5 . . ?
C104 C94 H94A 108.5 . . ?
C105 C94 H94A 108.5 . . ?
H94 C94 H94A 107.5 . . ?
C71 C95 C96 113.1(3) . . ?
C71 C95 H95 109.0 . . ?
C96 C95 H95 109.0 . . ?
C71 C95 H95A 109.0 . . ?
C96 C95 H95A 109.0 . . ?
H95 C95 H95A 107.8 . . ?
C95 C96 C128 111.1(3) . . ?
C95 C96 H96 109.4 . . ?
C128 C96 H96 109.4 . . ?
C95 C96 H96A 109.4 . . ?
C128 C96 H96A 109.4 . . ?
H96 C96 H96A 108.0 . . ?
O10 C97 C60 124.4(3) . . ?
O10 C97 C64 114.3(3) . . ?
C60 C97 C64 121.3(3) . . ?
C58 C98 C112 113.0(3) . . ?
C58 C98 H98 109.0 . . ?
C112 C98 H98 109.0 . . ?
C58 C98 H98A 109.0 . . ?
C112 C98 H98A 109.0 . . ?
H98 C98 H98A 107.8 . . ?
C67 C99 C100 120.9(3) . . ?
C67 C99 H99 119.6 . . ?
C100 C99 H99 119.6 . . ?
C159 C100 C99 118.4(4) . . ?
C159 C100 C150 120.7(4) . . ?
C99 C100 C150 120.9(4) . . ?
C119 C101 C59 112.1(3) . . ?
C119 C101 H101 109.2 . . ?
C59 C101 H101 109.2 . . ?
C119 C101 H102 109.2 . . ?
C59 C101 H102 109.2 . . ?
H101 C101 H102 107.9 . . ?
C90 C102 C134 112.6(3) . . ?
C90 C102 H103 109.1 . . ?
C134 C102 H103 109.1 . . ?
C90 C102 H104 109.1 . . ?
C134 C102 H104 109.1 . . ?
H103 C102 H104 107.8 . . ?
C88 C103 C130 120.5(4) . . ?
C88 C103 H105 119.8 . . ?
C130 C103 H105 119.8 . . ?
O1 C104 C94 108.5(3) . . ?
O1 C104 H106 110.0 . . ?
C94 C104 H106 110.0 . . ?
O1 C104 H107 110.0 . . ?
C94 C104 H107 110.0 . . ?
H106 C104 H107 108.4 . . ?
C160 C105 C94 113.9(3) . . ?
C160 C105 H108 108.8 . . ?
C94 C105 H108 108.8 . . ?
C160 C105 H109 108.8 . . ?
C94 C105 H109 108.8 . . ?
H108 C105 H109 107.7 . . ?
C81 C106 C153 112.9(3) . . ?
C81 C106 H110 109.0 . . ?
C153 C106 H110 109.0 . . ?
C81 C106 H111 109.0 . . ?
C153 C106 H111 109.0 . . ?
H110 C106 H111 107.8 . . ?
C84 C107 C116 118.4(3) . . ?
C84 C107 C131 119.9(3) . . ?
C116 C107 C131 121.6(3) . . ?
C124 C108 C166 112.5(3) . . ?
C124 C108 H112 109.1 . . ?
C166 C108 H112 109.1 . . ?
C124 C108 H113 109.1 . . ?
C166 C108 H113 109.1 . . ?
H112 C108 H113 107.8 . . ?
C93 C109 C138 112.1(3) . . ?
C93 C109 H114 109.2 . . ?
C138 C109 H114 109.2 . . ?
C93 C109 H115 109.2 . . ?
C138 C109 H115 109.2 . . ?
H114 C109 H115 107.9 . . ?
O15 C110 C124 106.6(3) . . ?
O15 C110 H116 110.4 . . ?
C124 C110 H116 110.4 . . ?
O15 C110 H117 110.4 . . ?
C124 C110 H117 110.4 . . ?
H116 C110 H117 108.6 . . ?
C83 C111 C140 120.1(4) . . ?
C83 C111 H118 119.9 . . ?
C140 C111 H118 119.9 . . ?
C98 C112 C163 112.6(3) . . ?
C98 C112 H119 109.1 . . ?
C163 C112 H119 109.1 . . ?
C98 C112 H120 109.1 . . ?
C163 C112 H120 109.1 . . ?
H119 C112 H120 107.8 . . ?
C155 C113 C89 112.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C63 O16 C115 C174 169.7(4) . . . . ?
C143 C114 C117 C168 0.8(5) . . . . ?
C69 C120 C123 C151 178.5(3) . . . . ?
C73 C122 C140 C111 -0.8(6) . . . . ?
C144 C135 C142 C132 -0.1(6) . . . . ?
C148 C132 C142 C135 -0.4(6) . . . . ?
C117 C114 C143 C167 -0.9(6) . . . . ?
C142 C135 C144 C165 0.4(6) . . . . ?
C152 C141 C145 C137 0.0(6) . . . . ?
C147 C137 C145 C141 0.2(5) . . . . ?
C145 C137 C147 C156 -0.6(5) . . . . ?
C145 C137 C147 C175 179.8(4) . . . . ?
C142 C132 C148 C165 0.6(6) . . . . ?
C142 C132 C148 C189 -178.7(5) . . . . ?
C145 C141 C152 C156 0.1(6) . . . . ?
C141 C152 C156 C147 -0.5(7) . . . . ?
C137 C147 C156 C152 0.7(6) . . . . ?
C175 C147 C156 C152 -179.7(4) . . . . ?
C72 C129 C158 C130 -0.6(6) . . . . ?
C103 C130 C158 C129 0.1(6) . . . . ?
C171 C130 C158 C129 -178.3(4) . . . . ?
C57 C139 C159 C100 -0.2(5) . . . . ?
C135 C144 C165 C148 -0.2(7) . . . . ?
C132 C148 C165 C144 -0.3(7) . . . . ?
C189 C148 C165 C144 179.0(5) . . . . ?
C114 C143 C167 C172 -0.3(8) . . . . ?
C114 C143 C167 C184 -179.9(5) . . . . ?
C114 C117 C168 C172 0.4(6) . . . . ?
C176 C149 C169 C178 1.1(7) . . . . ?
C143 C167 C172 C168 1.5(8) . . . . ?
C184 C167 C172 C168 -178.9(5) . . . . ?
C117 C168 C172 C167 -1.6(7) . . . . ?
C85 C127 C173 C185 -174.2(5) . . . . ?
O16 C115 C174 C182 53.5(8) . . . . ?
C169 C149 C176 C181 -1.5(6) . . . . ?
C149 C169 C178 C170 -0.1(7) . . . . ?
C149 C169 C178 C183 -178.9(4) . . . . ?
C181 C170 C178 C169 -0.2(7) . . . . ?
C181 C170 C178 C183 178.5(4) . . . . ?
C178 C170 C181 C176 -0.3(7) . . . . ?
C149 C176 C181 C170 1.1(6) . . . . ?
C115 C174 C182 C177 -178.1(5) . . . . ?
C188 C179 C186 C191 -1.4(10) . . . . ?
C180 C179 C186 C191 179.4(6) . . . . ?
C186 C179 C188 C187 0.1(11) . . . . ?
C180 C179 C188 C187 179.3(7) . . . . ?
C190 C187 C188 C179 0.9(14) . . . . ?
C188 C187 C190 C191 -0.6(14) . . . . ?
C187 C190 C191 C186 -0.7(14) . . . . ?
C179 C186 C191 C190 1.7(12) . . . . ?
C50 C3 C7 C34 -1.0(5) . . . . ?
C35 C3 C7 C34 177.6(3) . . . . ?
C50 C3 C7 C38 179.9(3) . . . . ?
C35 C3 C7 C38 -1.5(3) . . . . ?
C31 N3 C8 N4 3.2(5) . . . . ?
C31 N3 C8 C15 -173.0(3) . . . . ?
C26 N4 C8 N3 -173.7(3) . . . . ?
Tb1 N4 C8 N3 36.3(4) . . . . ?
C26 N4 C8 C15 2.9(3) . . . . ?
Tb1 N4 C8 C15 -147.1(2) . . . . ?
C29 N14 C9 N2 4.6(5) . . . . ?
C29 N14 C9 C1 -170.5(3) . . . . ?
C11 N2 C9 N14 -172.4(3) . . . . ?
Tb1 N2 C9 N14 34.9(4) . . . . ?
C11 N2 C9 C1 3.2(3) . . . . ?
Tb1 N2 C9 C1 -149.5(2) . . . . ?
C16 C1 C9 N14 172.8(3) . . . . ?
C21 C1 C9 N14 -5.3(5) . . . . ?
C16 C1 C9 N2 -3.1(3) . . . . ?
C21 C1 C9 N2 178.8(3) . . . . ?
C46 C5 C10 C52 0.2(5) . . . . ?
C19 C5 C10 C52 -178.7(3) . . . . ?
C38 N5 C11 N2 -4.3(5) . . . . ?
C38 N5 C11 C16 172.6(3) . . . . ?
C9 N2 C11 N5 175.1(3) . . . . ?
Tb1 N2 C11 N5 -32.7(4) . . . . ?
C9 N2 C11 C16 -2.1(3) . . . . ?
Tb1 N2 C11 C16 150.2(2) . . . . ?
C48 N16 C12 N1 1.0(5) . . . . ?
C48 N16 C12 C14 -175.0(3) . . . . ?
C31 N1 C12 N16 -174.3(3) . . . . ?
Tb1 N1 C12 N16 36.9(4) . . . . ?
C31 N1 C12 C14 2.1(3) . . . . ?
Tb1 N1 C12 C14 -146.7(2) . . . . ?
C35 N15 C13 N6 3.5(5) . . . . ?
C35 N15 C13 C2 -173.1(3) . . . . ?
C39 N6 C13 N15 -173.9(3) . . . . ?
Tb1 N6 C13 N15 35.4(4) . . . . ?
C39 N6 C13 C2 3.1(3) . . . . ?
Tb1 N6 C13 C2 -147.6(2) . . . . ?
C23 C2 C13 N15 174.6(3) . . . . ?
C60 C2 C13 N15 -5.2(5) . . . . ?
C23 C2 C13 N6 -2.6(3) . . . . ?
C60 C2 C13 N6 177.6(3) . . . . ?
C54 C4 C14 C30 -0.9(5) . . . . ?
C31 C4 C14 C30 178.2(3) . . . . ?
C54 C4 C14 C12 -179.9(3) . . . . ?
C31 C4 C14 C12 -0.8(3) . . . . ?
N16 C12 C14 C4 175.8(3) . . . . ?
N1 C12 C14 C4 -0.8(3) . . . . ?
N16 C12 C14 C30 -3.0(5) . . . . ?
N1 C12 C14 C30 -179.6(3) . . . . ?
N3 C8 C15 C17 174.8(3) . . . . ?
N4 C8 C15 C17 -2.1(3) . . . . ?
N3 C8 C15 C45 -4.1(5) . . . . ?
N4 C8 C15 C45 179.1(3) . . . . ?
C21 C1 C16 C51 2.1(5) . . . . ?
C9 C1 C16 C51 -176.2(3) . . . . ?
C21 C1 C16 C11 -179.9(3) . . . . ?
C9 C1 C16 C11 1.7(3) . . . . ?
N5 C11 C16 C51 0.4(5) . . . . ?
N2 C11 C16 C51 177.7(3) . . . . ?
N5 C11 C16 C1 -177.2(3) . . . . ?
N2 C11 C16 C1 0.1(3) . . . . ?
C45 C15 C17 C42 0.0(5) . . . . ?
C8 C15 C17 C42 -178.9(3) . . . . ?
C45 C15 C17 C26 179.4(3) . . . . ?
C8 C15 C17 C26 0.4(3) . . . . ?
C19 N10 C18 N9 5.5(5) . . . . ?
C19 N10 C18 C6 -169.8(3) . . . . ?
C48 N9 C18 N10 -172.5(3) . . . . ?
Tb1 N9 C18 N10 34.1(4) . . . . ?
C48 N9 C18 C6 3.3(3) . . . . ?
Tb1 N9 C18 C6 -150.1(2) . . . . ?
C20 C6 C18 N10 173.0(3) . . . . ?
C37 C6 C18 N10 -4.3(5) . . . . ?
C20 C6 C18 N9 -3.1(3) . . . . ?
C37 C6 C18 N9 179.6(3) . . . . ?
C18 N10 C19 N11 -5.3(5) . . . . ?
C18 N10 C19 C5 170.3(3) . . . . ?
C53 N11 C19 N10 172.6(3) . . . . ?
Tb1 N11 C19 N10 -34.2(4) . . . . ?
C53 N11 C19 C5 -3.4(3) . . . . ?
Tb1 N11 C19 C5 149.8(2) . . . . ?
C10 C5 C19 N10 5.6(5) . . . . ?
C46 C5 C19 N10 -173.4(3) . . . . ?
C10 C5 C19 N11 -178.1(3) . . . . ?
C46 C5 C19 N11 2.9(4) . . . . ?
C37 C6 C20 C28 -0.1(5) . . . . ?
C18 C6 C20 C28 -177.7(3) . . . . ?
C37 C6 C20 C48 179.2(3) . . . . ?
C18 C6 C20 C48 1.6(3) . . . . ?
C16 C1 C21 C27 0.1(5) . . . . ?
C9 C1 C21 C27 177.9(3) . . . . ?
C60 C2 C23 C49 0.9(5) . . . . ?
C13 C2 C23 C49 -178.9(3) . . . . ?
C60 C2 C23 C39 -179.2(3) . . . . ?
C13 C2 C23 C39 1.0(3) . . . . ?
C39 N8 C24 N13 6.1(5) . . . . ?
C39 N8 C24 C32 -170.9(3) . . . . ?
C29 N13 C24 N8 -174.4(3) . . . . ?
Tb1 N13 C24 N8 31.1(4) . . . . ?
C29 N13 C24 C32 2.9(3) . . . . ?
Tb1 N13 C24 C32 -151.6(2) . . . . ?
C32 C22 C25 C43 -0.4(5) . . . . ?
C29 C22 C25 C43 -178.7(3) . . . . ?
C53 N7 C26 N4 -2.9(5) . . . . ?
C53 N7 C26 C17 173.7(3) . . . . ?
C8 N4 C26 N7 174.2(3) . . . . ?
Tb1 N4 C26 N7 -36.4(4) . . . . ?
C8 N4 C26 C17 -2.7(3) . . . . ?
Tb1 N4 C26 C17 146.7(2) . . . . ?
C15 C17 C26 N7 -175.7(3) . . . . ?
C42 C17 C26 N7 3.6(5) . . . . ?
C15 C17 C26 N4 1.4(3) . . . . ?
C42 C17 C26 N4 -179.4(3) . . . . ?
C104 O1 C27 C21 -5.2(5) . . . . ?
C104 O1 C27 C70 175.6(3) . . . . ?
C1 C21 C27 O1 178.2(3) . . . . ?
C1 C21 C27 C70 -2.6(5) . . . . ?
C6 C20 C28 C76 0.1(5) . . . . ?
C48 C20 C28 C76 -178.9(3) . . . . ?
C9 N14 C29 N13 -6.0(5) . . . . ?
C9 N14 C29 C22 169.8(3) . . . . ?
C24 N13 C29 N14 172.6(3) . . . . ?
Tb1 N13 C29 N14 -32.2(4) . . . . ?
C24 N13 C29 C22 -3.7(3) . . . . ?
Tb1 N13 C29 C22 151.51(19) . . . . ?
C32 C22 C29 N14 -173.4(3) . . . . ?
C25 C22 C29 N14 5.1(5) . . . . ?
C32 C22 C29 N13 3.1(3) . . . . ?
C25 C22 C29 N13 -178.4(3) . . . . ?
C4 C14 C30 C41 0.0(5) . . . . ?
C12 C14 C30 C41 178.6(3) . . . . ?
C8 N3 C31 N1 -2.8(5) . . . . ?
C8 N3 C31 C4 172.8(3) . . . . ?
C12 N1 C31 N3 173.4(3) . . . . ?
Tb1 N1 C31 N3 -37.2(4) . . . . ?
C12 N1 C31 C4 -2.6(3) . . . . ?
Tb1 N1 C31 C4 146.9(2) . . . . ?
C14 C4 C31 N3 -174.1(3) . . . . ?
C54 C4 C31 N3 4.9(5) . . . . ?
C14 C4 C31 N1 2.1(3) . . . . ?
C54 C4 C31 N1 -178.9(3) . . . . ?
C25 C22 C32 C33 -1.2(5) . . . . ?
C29 C22 C32 C33 177.5(3) . . . . ?
C25 C22 C32 C24 -179.9(3) . . . . ?
C29 C22 C32 C24 -1.2(3) . . . . ?
N8 C24 C32 C22 176.5(3) . . . . ?
N13 C24 C32 C22 -1.0(3) . . . . ?
N8 C24 C32 C33 -2.0(5) . . . . ?
N13 C24 C32 C33 -179.5(3) . . . . ?
C22 C32 C33 C65 1.1(5) . . . . ?
C24 C32 C33 C65 179.5(3) . . . . ?
C3 C7 C34 C44 0.7(5) . . . . ?
C38 C7 C34 C44 179.6(3) . . . . ?
C13 N15 C35 N12 -2.3(5) . . . . ?
C13 N15 C35 C3 173.6(3) . . . . ?
C38 N12 C35 N15 173.2(3) . . . . ?
Tb1 N12 C35 N15 -37.7(4) . . . . ?
C38 N12 C35 C3 -3.0(3) . . . . ?
Tb1 N12 C35 C3 146.0(2) . . . . ?
C7 C3 C35 N15 -173.6(3) . . . . ?
C50 C3 C35 N15 4.8(5) . . . . ?
C7 C3 C35 N12 2.9(3) . . . . ?
C50 C3 C35 N12 -178.7(3) . . . . ?
C20 C6 C37 C63 0.0(5) . . . . ?
C18 C6 C37 C63 176.9(3) . . . . ?
C11 N5 C38 N12 1.7(5) . . . . ?
C11 N5 C38 C7 -174.3(3) . . . . ?
C35 N12 C38 N5 -174.3(3) . . . . ?
Tb1 N12 C38 N5 37.3(4) . . . . ?
C35 N12 C38 C7 2.1(3) . . . . ?
Tb1 N12 C38 C7 -146.3(2) . . . . ?
C3 C7 C38 N5 176.3(3) . . . . ?
C34 C7 C38 N5 -2.7(5) . . . . ?
C3 C7 C38 N12 -0.3(3) . . . . ?
C34 C7 C38 N12 -179.3(3) . . . . ?
C24 N8 C39 N6 -3.6(5) . . . . ?
C24 N8 C39 C23 173.4(3) . . . . ?
C13 N6 C39 N8 174.7(3) . . . . ?
Tb1 N6 C39 N8 -35.3(4) . . . . ?
C13 N6 C39 C23 -2.5(3) . . . . ?
Tb1 N6 C39 C23 147.5(2) . . . . ?
C2 C23 C39 N8 -176.5(3) . . . . ?
C49 C23 C39 N8 3.4(5) . . . . ?
C2 C23 C39 N6 0.9(3) . . . . ?
C49 C23 C39 N6 -179.2(3) . . . . ?
C69 O2 C40 C50 -0.3(5) . . . . ?
C69 O2 C40 C44 179.7(3) . . . . ?
C71 O11 C41 C30 -8.7(5) . . . . ?
C71 O11 C41 C56 171.2(3) . . . . ?
C14 C30 C41 O11 -178.8(3) . . . . ?
C14 C30 C41 C56 1.3(5) . . . . ?
C15 C17 C42 C47 -0.7(5) . . . . ?
C26 C17 C42 C47 -179.8(3) . . . . ?
C80 O13 C43 C25 9.7(4) . . . . ?
C80 O13 C43 C65 -169.1(3) . . . . ?
C22 C25 C43 O13 -176.7(3) . . . . ?
C22 C25 C43 C65 2.0(4) . . . . ?
C90 O7 C44 C34 -5.8(5) . . . . ?
C90 O7 C44 C40 174.5(3) . . . . ?
C7 C34 C44 O7 -179.8(3) . . . . ?
C7 C34 C44 C40 -0.2(5) . . . . ?
O2 C40 C44 O7 -0.4(4) . . . . ?
C50 C40 C44 O7 179.5(3) . . . . ?
O2 C40 C44 C34 179.9(3) . . . . ?
C50 C40 C44 C34 -0.2(5) . . . . ?
C17 C15 C45 C55 0.5(5) . . . . ?
C8 C15 C45 C55 179.1(3) . . . . ?
C66 C36 C46 C5 1.8(5) . . . . ?
C66 C36 C46 C53 180.0(3) . . . . ?
C10 C5 C46 C36 -1.8(5) . . . . ?
C19 C5 C46 C36 177.3(3) . . . . ?
C10 C5 C46 C53 179.6(3) . . . . ?
C19 C5 C46 C53 -1.3(3) . . . . ?
C93 O6 C47 C42 5.9(5) . . . . ?
C93 O6 C47 C55 -173.1(3) . . . . ?
C17 C42 C47 O6 -178.1(3) . . . . ?
C17 C42 C47 C55 0.8(5) . . . . ?
C12 N16 C48 N9 -3.2(5) . . . . ?
C12 N16 C48 C20 172.4(3) . . . . ?
C18 N9 C48 N16 173.8(3) . . . . ?
Tb1 N9 C48 N16 -33.1(4) . . . . ?
C18 N9 C48 C20 -2.3(3) . . . . ?
Tb1 N9 C48 C20 150.9(2) . . . . ?
C6 C20 C48 N16 -175.9(3) . . . . ?
C28 C20 C48 N16 3.2(5) . . . . ?
C6 C20 C48 N9 0.4(3) . . . . ?
C28 C20 C48 N9 179.5(3) . . . . ?
C2 C23 C49 C64 -1.0(5) . . . . ?
C39 C23 C49 C64 179.1(3) . . . . ?
O2 C40 C50 C3 179.9(3) . . . . ?
C44 C40 C50 C3 0.0(5) . . . . ?
C7 C3 C50 C40 0.6(5) . . . . ?
C35 C3 C50 C40 -177.6(3) . . . . ?
C1 C16 C51 C70 -1.7(5) . . . . ?
C11 C16 C51 C70 -179.0(3) . . . . ?
C62 O9 C52 C10 10.4(5) . . . . ?
C62 O9 C52 C66 -168.5(3) . . . . ?
C5 C10 C52 O9 -177.4(3) . . . . ?
C5 C10 C52 C66 1.4(5) . . . . ?
C26 N7 C53 N11 5.8(5) . . . . ?
C26 N7 C53 C46 -172.6(3) . . . . ?
C19 N11 C53 N7 -175.9(3) . . . . ?
Tb1 N11 C53 N7 31.6(4) . . . . ?
C19 N11 C53 C46 2.6(3) . . . . ?
Tb1 N11 C53 C46 -149.9(2) . . . . ?
C36 C46 C53 N7 -0.5(6) . . . . ?
C5 C46 C53 N7 177.8(3) . . . . ?
C36 C46 C53 N11 -179.1(3) . . . . ?
C5 C46 C53 N11 -0.8(4) . . . . ?
C14 C4 C54 C56 0.5(5) . . . . ?
C31 C4 C54 C56 -178.3(3) . . . . ?
C74 O4 C55 C45 -8.1(5) . . . . ?
C74 O4 C55 C47 171.4(3) . . . . ?
C15 C45 C55 O4 179.1(3) . . . . ?
C15 C45 C55 C47 -0.3(5) . . . . ?
O6 C47 C55 O4 -0.8(4) . . . . ?
C42 C47 C55 O4 -179.8(3) . . . . ?
O6 C47 C55 C45 178.7(3) . . . . ?
C42 C47 C55 C45 -0.3(5) . . . . ?
C85 O5 C56 C54 -6.4(5) . . . . ?
C85 O5 C56 C41 173.2(3) . . . . ?
C4 C54 C56 O5 -179.6(3) . . . . ?
C4 C54 C56 C41 0.8(5) . . . . ?
O11 C41 C56 O5 -1.3(4) . . . . ?
C30 C41 C56 O5 178.7(3) . . . . ?
O11 C41 C56 C54 178.3(3) . . . . ?
C30 C41 C56 C54 -1.7(5) . . . . ?
C159 C139 C57 C67 0.0(5) . . . . ?
C64 O8 C58 C98 171.3(3) . . . . ?
C97 O10 C59 C101 -171.7(3) . . . . ?
C23 C2 C60 C97 0.1(5) . . . . ?
C13 C2 C60 C97 179.8(3) . . . . ?
C66 O3 C61 C79 -166.2(3) . . . . ?
C52 O9 C62 C89 169.2(3) . . . . ?
C115 O16 C63 C37 -1.7(6) . . . . ?
C115 O16 C63 C76 179.3(4) . . . . ?
C6 C37 C63 O16 -178.8(3) . . . . ?
C6 C37 C63 C76 0.1(5) . . . . ?
C58 O8 C64 C49 4.0(5) . . . . ?
C58 O8 C64 C97 -174.4(3) . . . . ?
C23 C49 C64 O8 -178.1(3) . . . . ?
C23 C49 C64 C97 0.2(5) . . . . ?
C77 O14 C65 C33 -10.3(4) . . . . ?
C77 O14 C65 C43 168.5(3) . . . . ?
C32 C33 C65 O14 179.2(3) . . . . ?
C32 C33 C65 C43 0.5(5) . . . . ?
O13 C43 C65 O14 -2.1(4) . . . . ?
C25 C43 C65 O14 179.1(3) . . . . ?
O13 C43 C65 C33 176.8(3) . . . . ?
C25 C43 C65 C33 -2.1(5) . . . . ?
C61 O3 C66 C36 -11.4(4) . . . . ?
C61 O3 C66 C52 167.0(3) . . . . ?
C46 C36 C66 O3 178.0(3) . . . . ?
C46 C36 C66 C52 -0.3(5) . . . . ?
O9 C52 C66 O3 -1.0(4) . . . . ?
C10 C52 C66 O3 -179.8(3) . . . . ?
O9 C52 C66 C36 177.5(3) . . . . ?
C10 C52 C66 C36 -1.4(5) . . . . ?
C139 C57 C67 C99 -0.2(5) . . . . ?
C40 O2 C69 C120 178.9(3) . . . . ?
C123 C120 C69 O2 -68.3(4) . . . . ?
C92 O12 C70 C51 -3.7(5) . . . . ?
C92 O12 C70 C27 176.6(3) . . . . ?
C16 C51 C70 O12 179.4(3) . . . . ?
C16 C51 C70 C27 -0.9(5) . . . . ?
O1 C27 C70 O12 2.1(4) . . . . ?
C21 C27 C70 O12 -177.1(3) . . . . ?
O1 C27 C70 C51 -177.6(3) . . . . ?
C21 C27 C70 C51 3.1(5) . . . . ?
C41 O11 C71 C95 -170.2(3) . . . . ?
C158 C129 C72 C88 0.3(5) . . . . ?
C140 C122 C73 C75 0.5(6) . . . . ?
C55 O4 C74 C68 -173.5(3) . . . . ?
C78 C68 C74 O4 -176.9(3) . . . . ?
C122 C73 C75 C83 -0.1(6) . . . . ?
C122 C73 C75 C121 178.1(4) . . . . ?
C110 O15 C76 C28 -3.6(5) . . . . ?
C110 O15 C76 C63 176.0(3) . . . . ?
C20 C28 C76 O15 179.4(3) . . . . ?
C20 C28 C76 C63 -0.1(5) . . . . ?
O16 C63 C76 O15 -0.5(5) . . . . ?
C37 C63 C76 O15 -179.6(3) . . . . ?
O16 C63 C76 C28 179.0(3) . . . . ?
C37 C63 C76 C28 0.0(6) . . . . ?
C65 O14 C77 C81 -175.0(3) . . . . ?
C74 C68 C78 C146 174.4(3) . . . . ?
O3 C61 C79 C126 -179.2(3) . . . . ?
C157 C126 C79 C61 -175.6(3) . . . . ?
C43 O13 C80 C87 169.4(3) . . . . ?
O14 C77 C81 C106 175.4(3) . . . . ?
C91 C118 C82 C84 0.2(6) . . . . ?
C73 C75 C83 C111 0.1(5) . . . . ?
C121 C75 C83 C111 -178.1(3) . . . . ?
C118 C82 C84 C107 0.5(5) . . . . ?
C56 O5 C85 C127 172.6(3) . . . . ?
C173 C127 C85 O5 -73.1(5) . . . . ?
C161 C125 C86 C92 179.9(4) . . . . ?
O13 C80 C87 C154 175.8(3) . . . . ?
C136 C154 C87 C80 -175.1(3) . . . . ?
C129 C72 C88 C103 0.4(5) . . . . ?
O9 C62 C89 C113 175.8(3) . . . . ?
C44 O7 C90 C102 -174.6(3) . . . . ?
C107 C116 C91 C118 0.8(6) . . . . ?
C82 C118 C91 C116 -0.8(6) . . . . ?
C70 O12 C92 C86 179.7(3) . . . . ?
C125 C86 C92 O12 179.5(3) . . . . ?
C47 O6 C93 C109 168.2(3) . . . . ?
O11 C71 C95 C96 178.8(3) . . . . ?
C71 C95 C96 C128 -177.2(3) . . . . ?
C59 O10 C97 C60 -6.2(5) . . . . ?
C59 O10 C97 C64 172.9(3) . . . . ?
C2 C60 C97 O10 178.3(3) . . . . ?
C2 C60 C97 C64 -0.8(5) . . . . ?
O8 C64 C97 O10 0.0(4) . . . . ?
C49 C64 C97 O10 -178.5(3) . . . . ?
O8 C64 C97 C60 179.2(3) . . . . ?
C49 C64 C97 C60 0.7(5) . . . . ?
O8 C58 C98 C112 -176.0(3) . . . . ?
C57 C67 C99 C100 0.6(5) . . . . ?
C139 C159 C100 C99 0.6(6) . . . . ?
C139 C159 C100 C150 -179.0(4) . . . . ?
C67 C99 C100 C159 -0.8(5) . . . . ?
C67 C99 C100 C150 178.8(4) . . . . ?
C164 C119 C101 C59 -174.8(3) . . . . ?
O10 C59 C101 C119 -177.4(3) . . . . ?
O7 C90 C102 C134 178.1(3) . . . . ?
C162 C134 C102 C90 -179.4(3) . . . . ?
C72 C88 C103 C130 -0.9(5) . . . . ?
C158 C130 C103 C88 0.6(5) . . . . ?
C171 C130 C103 C88 179.0(4) . . . . ?
C27 O1 C104 C94 -171.5(3) . . . . ?
C105 C94 C104 O1 -59.9(4) . . . . ?
C104 C94 C105 C160 -53.4(4) . . . . ?
C77 C81 C106 C153 -75.1(4) . . . . ?
C82 C84 C107 C116 -0.5(5) . . . . ?
C82 C84 C107 C131 176.0(3) . . . . ?
C91 C116 C107 C84 -0.2(5) . . . . ?
C91 C116 C107 C131 -176.5(4) . . . . ?
C110 C124 C108 C166 177.1(3) . . . . ?
O6 C93 C109 C138 -178.2(3) . . . . ?
C133 C138 C109 C93 176.2(3) . . . . ?
C76 O15 C110 C124 -179.3(3) . . . . ?
C108 C124 C110 O15 179.8(3) . . . . ?
C75 C83 C111 C140 -0.5(5) . . . . ?
C122 C140 C111 C83 0.9(6) . . . . ?
C58 C98 C112 C163 175.0(3) . . . . ?
C62 C89 C113 C155 -177.6(3) . . . . ?

_refine_diff_density_max         2.400
_refine_diff_density_min         -1.835
_refine_diff_density_rms         0.092


_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?
_chemical_absolute_configuration ?
####################################################################### 
# 
# 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_2c-1@263K
_database_code_depnum_ccdc_archive 'CCDC 2085462'
loop_
_audit_author_name
_audit_author_address
'Yoji Horii'
;Nara Womens University
Japan
;
_audit_update_record             
;
2021-05-24 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;


_vrf_PLAT220_2c-1@263K           
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE:  Thermal motion on the alkyl chains is a possible reason for these alerts.
;
_vrf_PLAT230_2c-1@263K           
;
PROBLEM: Hirshfeld Test Diff for    C98      --C118     .        8.0 s.u.
PROBLEM: Hirshfeld Test Diff for    C65      --C90      .       11.4 s.u.
PROBLEM: Hirshfeld Test Diff for    C92      --C102     .       11.7 s.u.
PROBLEM: Atom C133 has ADP max/min Ratio ..... 4.6 prolat
RESPONSE: Thermal motion on the alkyl chains is a possible reason for these alerts.
;
_vrf_PLAT234_2c-1@263K           
;
PROBLEM: Large Hirshfeld Difference C145     --C147     .       0.26 Ang.
PROBLEM: arge Hirshfeld Difference C154     --C156     .       0.28 Ang.
RESPONSE: Thermal motion on the alkyl chains is a possible reason for these alerts.
;
_vrf_PLAT241_2c-1@263K           
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C119 Check 
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C127 Check 
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C147 Check 
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C153 Check 
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C160 Check 
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C129 Check 
RESPONSE: Thermal motion on the alkyl chains is a possible reason for these alerts.
;
_vrf_PLAT242_2c-1@263K           
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C154 Check
RESPONSE: Thermal motion on the alkyl chains is a possible reason for these alerts.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C144 H196 N17 O16 Tb'
_chemical_formula_weight         2580.09

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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.6206(4)
_cell_length_b                   30.5969(5)
_cell_length_c                   23.4609(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.534(2)
_cell_angle_gamma                90
_cell_volume                     14503.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    263

_cell_measurement_reflns_used    60761

_cell_measurement_theta_min      1.5980

_cell_measurement_theta_max      31.5580


_exptl_crystal_description       prism

_exptl_crystal_colour            red

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_F_000             5488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.144

_exptl_crystal_size_mid          0.140

_exptl_crystal_size_min          0.100

_exptl_absorpt_coefficient_mu    0.552
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.63002

_exptl_absorpt_correction_T_max  1.00000

_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      263

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'

_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            159866
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_av_R_equivalents  0.0859
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.599
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             33311
_reflns_number_gt                23318
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    ?

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0857P)²+6.3402P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         33311
_refine_ls_number_parameters     1730
_refine_ls_number_restraints     298
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1688
_refine_ls_wR_factor_gt          0.1487
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.051
_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
Tb1 Tb 0.23470(2) 0.25469(2) 0.69561(2) 0.03740(6) Uani 1 1 d . . . . .
N1 N 0.17211(14) 0.29087(9) 0.75953(12) 0.0410(7) Uani 1 1 d . . . . .
O1 O 0.50108(15) 0.44926(10) 0.74059(18) 0.0830(10) Uani 1 1 d . . . . .
O2 O 0.17706(14) 0.50802(9) 0.58573(15) 0.0688(8) Uani 1 1 d . . . . .
N2 N 0.30745(14) 0.26788(10) 0.62757(13) 0.0446(7) Uani 1 1 d . . . . .
N3 N 0.20538(13) 0.20193(9) 0.76398(13) 0.0417(7) Uani 1 1 d . . . . .
N4 N 0.34847(16) 0.19477(10) 0.61596(14) 0.0516(8) Uani 1 1 d . . . . .
N5 N 0.29483(14) 0.14969(9) 0.77285(13) 0.0448(7) Uani 1 1 d . . . . .
N6 N 0.12899(15) 0.15960(9) 0.63492(13) 0.0457(7) Uani 1 1 d . . . . .
N7 N 0.07682(14) 0.31151(9) 0.62965(13) 0.0441(7) Uani 1 1 d . . . . .
N8 N 0.21919(15) 0.36396(10) 0.76669(14) 0.0474(7) Uani 1 1 d . . . . .
N9 N 0.30108(13) 0.31116(9) 0.75116(13) 0.0440(7) Uani 1 1 d . . . . .
N10 N 0.09948(14) 0.23129(10) 0.77532(13) 0.0433(7) Uani 1 1 d . . . . .
O3 O 0.05857(13) 0.48813(9) 0.58130(15) 0.0663(8) Uani 1 1 d . . . . .
N11 N 0.19501(14) 0.31631(9) 0.63213(13) 0.0424(7) Uani 1 1 d . . . . .
N12 N 0.23754(14) 0.19020(9) 0.63555(13) 0.0442(7) Uani 1 1 d . . . . .
N13 N 0.12477(14) 0.23861(9) 0.63888(13) 0.0415(7) Uani 1 1 d . . . . .
N14 N 0.33357(13) 0.22201(9) 0.75318(13) 0.0436(7) Uani 1 1 d . . . . .
O4 O 0.40179(16) 0.49391(9) 0.75454(18) 0.0836(11) Uani 1 1 d . . . . .
O5 O 0.55404(14) 0.09857(10) 0.84355(17) 0.0803(10) Uani 1 1 d . . . . .
N15 N 0.41117(14) 0.28170(10) 0.75443(14) 0.0498(8) Uani 1 1 d . . . . .
N16 N 0.1983(2) 0.26804(13) 0.45259(16) 0.0720(11) Uani 1 1 d . . . . .
O6 O 0.00148(17) 0.41944(11) 0.85171(17) 0.0854(10) Uani 1 1 d . . . . .
O7 O 0.34706(18) 0.01807(11) 0.5813(2) 0.0995(13) Uani 1 1 d . . . . .
N17 N 0.29903(14) 0.34659(10) 0.61693(13) 0.0456(7) Uani 1 1 d . . . . .
O8 O 0.00561(15) 0.06444(10) 0.78082(19) 0.0918(12) Uani 1 1 d . . . . .
C1 C 0.07761(18) 0.30783(12) 0.79347(17) 0.0485(9) Uani 1 1 d . . . . .
C2 C 0.17973(17) 0.12888(12) 0.77495(15) 0.0438(8) Uani 1 1 d . . . . .
C3 C 0.06265(18) 0.13346(12) 0.77807(18) 0.0506(9) Uani 1 1 d . . . . .
H1 H 0.025026 0.150030 0.778817 0.061 Uiso 1 1 calc R U . . .
C4 C 0.17214(17) 0.33470(12) 0.77082(16) 0.0443(8) Uani 1 1 d . . . . .
C5 C 0.12324(18) 0.15338(12) 0.77545(16) 0.0454(8) Uani 1 1 d . . . . .
C6 C 0.11170(19) 0.34627(12) 0.79151(17) 0.0504(9) Uani 1 1 d . . . . .
O9 O 0.10970(16) 0.01939(10) 0.7806(2) 0.1026(14) Uani 1 1 d . . . . .
C7 C 0.29419(19) 0.17319(12) 0.62299(16) 0.0483(9) Uani 1 1 d . . . . .
C8 C 0.33161(18) 0.38418(12) 0.75640(17) 0.0495(9) Uani 1 1 d . . . . .
C9 C 0.09806(17) 0.19746(11) 0.63734(15) 0.0438(8) Uani 1 1 d . . . . .
C10 C 0.02739(18) 0.20090(12) 0.63638(17) 0.0496(9) Uani 1 1 d . . . . .
C11 C 0.11673(17) 0.27339(12) 0.77413(15) 0.0430(8) Uani 1 1 d . . . . .
C12 C 0.01265(19) 0.24496(12) 0.63612(18) 0.0505(9) Uani 1 1 d . . . . .
C13 C 0.13285(18) 0.37960(11) 0.61304(16) 0.0462(8) Uani 1 1 d . . . . .
C14 C 0.07463(17) 0.26830(12) 0.63532(16) 0.0435(8) Uani 1 1 d . . . . .
O10 O 0.61649(14) 0.16781(12) 0.82395(19) 0.0981(13) Uani 1 1 d . . . . .
C15 C 0.14014(17) 0.19875(11) 0.77019(15) 0.0412(8) Uani 1 1 d . . . . .
C16 C 0.23092(17) 0.16032(11) 0.76923(16) 0.0433(8) Uani 1 1 d . . . . .
C17 C 0.08289(19) 0.41100(12) 0.60293(18) 0.0523(9) Uani 1 1 d . . . . .
H2 H 0.039216 0.403677 0.603348 0.063 Uiso 1 1 calc R U . . .
C18 C 0.35326(19) 0.23777(13) 0.61659(18) 0.0484(9) Uani 1 1 d . . . . .
O11 O 0.55000(18) 0.35097(13) 0.5787(2) 0.1088(14) Uani 1 1 d . . . . .
C19 C 0.27900(18) 0.35253(12) 0.75743(16) 0.0461(8) Uani 1 1 d . . . . .
C20 C 0.23522(17) 0.34942(11) 0.62118(16) 0.0436(8) Uani 1 1 d . . . . .
C21 C 0.38726(18) 0.36009(12) 0.75215(18) 0.0504(9) Uani 1 1 d . . . . .
C22 C 0.13205(18) 0.33303(11) 0.62605(16) 0.0437(8) Uani 1 1 d . . . . .
O12 O -0.16163(18) 0.23869(13) 0.6455(3) 0.1202(18) Uani 1 1 d . . . . .
C23 C 0.19771(18) 0.39000(12) 0.61121(16) 0.0470(8) Uani 1 1 d . . . . .
C24 C 0.4104(2) 0.26063(13) 0.60300(19) 0.0546(10) Uani 1 1 d . . . . .
C25 C 0.33073(18) 0.30846(12) 0.61827(16) 0.0451(8) Uani 1 1 d . . . . .
C26 C 0.34114(17) 0.17880(12) 0.76906(16) 0.0451(8) Uani 1 1 d . . . . .
C27 C 0.44663(19) 0.37997(13) 0.7477(2) 0.0588(11) Uani 1 1 d . . . . .
H3 H 0.483832 0.363538 0.744951 0.071 Uiso 1 1 calc R U . . .
O13 O -0.0624(2) 0.34861(13) 0.8525(2) 0.1149(16) Uani 1 1 d D . . . .
C28 C 0.39714(18) 0.30477(13) 0.60569(18) 0.0532(10) Uani 1 1 d . . . . .
C29 C 0.33347(19) 0.42967(12) 0.75776(19) 0.0575(10) Uani 1 1 d . . . . .
H4 H 0.296322 0.445885 0.761283 0.069 Uiso 1 1 calc R U . . .
C30 C 0.1324(2) 0.28680(17) 0.4230(2) 0.0754(14) Uani 1 1 d . . . . .
H131 H 0.140036 0.307194 0.393381 0.090 Uiso 1 1 calc R U . . .
H132 H 0.105363 0.263213 0.403445 0.090 Uiso 1 1 calc R U . . .
C31 C 0.44572(18) 0.20660(12) 0.77770(18) 0.0518(9) Uani 1 1 d . . . . .
C32 C 0.0182(2) 0.30621(14) 0.8137(2) 0.0628(11) Uani 1 1 d . . . . .
H5 H -0.004720 0.280105 0.814588 0.075 Uiso 1 1 calc R U . . .
C33 C 0.19281(18) 0.15654(11) 0.63221(16) 0.0448(8) Uani 1 1 d . . . . .
C34 C 0.39524(18) 0.23995(12) 0.75984(17) 0.0451(8) Uani 1 1 d . . . . .
C35 C 0.36800(18) 0.31419(12) 0.75173(17) 0.0476(9) Uani 1 1 d . . . . .
C36 C 0.0882(2) 0.38539(13) 0.81062(19) 0.0580(10) Uani 1 1 d . . . . .
H6 H 0.111277 0.411447 0.809850 0.070 Uiso 1 1 calc R U . . .
C37 C 0.41241(17) 0.16849(12) 0.78490(18) 0.0503(9) Uani 1 1 d . . . . .
C38 C 0.17850(19) 0.08351(12) 0.77758(18) 0.0543(10) Uani 1 1 d . . . . .
H7 H 0.216735 0.067198 0.778436 0.065 Uiso 1 1 calc R U . . .
C39 C 0.4482(2) 0.42473(13) 0.7474(2) 0.0625(11) Uani 1 1 d . . . . .
O14 O -0.1337(2) 0.15529(15) 0.6450(3) 0.1271(18) Uani 1 1 d . . . . .
C40 C 0.51447(19) 0.20822(14) 0.7903(2) 0.0654(12) Uani 1 1 d . . . . .
H8 H 0.536889 0.233762 0.784801 0.078 Uiso 1 1 calc R U . . .
O15 O 0.5735(2) 0.26622(15) 0.5645(3) 0.134(2) Uani 1 1 d . . . . .
C41 C 0.10034(19) 0.45332(12) 0.59227(19) 0.0554(10) Uani 1 1 d . . . . .
C42 C 0.3922(2) 0.44993(13) 0.7537(2) 0.0634(11) Uani 1 1 d . . . . .
C43 C 0.0608(2) 0.08846(13) 0.7795(2) 0.0625(11) Uani 1 1 d . . . . .
O16 O 0.23198(19) -0.00178(11) 0.5903(2) 0.1138(16) Uani 1 1 d . . . . .
C44 C 0.0297(2) 0.38403(15) 0.8307(2) 0.0647(11) Uani 1 1 d . . . . .
C45 C -0.0501(2) 0.26000(15) 0.6388(2) 0.0648(12) Uani 1 1 d . . . . .
H9 H -0.059574 0.289733 0.638614 0.078 Uiso 1 1 calc R U . . .
C46 C -0.0981(2) 0.22902(18) 0.6417(3) 0.0800(15) Uani 1 1 d . . . . .
C47 C 0.5225(2) 0.06006(15) 0.8579(3) 0.0776(15) Uani 1 1 d . . . . .
H119 H 0.495081 0.047663 0.823267 0.093 Uiso 1 1 calc R U . . .
H120 H 0.494386 0.066862 0.885359 0.093 Uiso 1 1 calc R U . . .
C48 C 0.2878(2) 0.12630(13) 0.61495(18) 0.0555(10) Uani 1 1 d . . . . .
C49 C 0.5145(2) 0.13277(14) 0.8207(2) 0.0684(13) Uani 1 1 d . . . . .
C50 C 0.54812(19) 0.17121(15) 0.8109(2) 0.0709(13) Uani 1 1 d . . . . .
C51 C 0.2245(2) 0.11571(12) 0.62072(18) 0.0524(9) Uani 1 1 d . . . . .
C52 C 0.3316(2) 0.09477(14) 0.6015(2) 0.0678(12) Uani 1 1 d . . . . .
H10 H 0.374175 0.102445 0.597768 0.081 Uiso 1 1 calc R U . . .
C53 C 0.2629(2) 0.33645(14) 0.4332(2) 0.0663(12) Uani 1 1 d . . . . .
H133 H 0.223497 0.352359 0.415052 0.080 Uiso 1 1 calc R U . . .
H134 H 0.278563 0.320219 0.403053 0.080 Uiso 1 1 calc R U . . .
C54 C 0.2460(3) 0.30510(16) 0.4773(2) 0.0746(13) Uani 1 1 d . . . . .
H135 H 0.226473 0.321517 0.504992 0.089 Uiso 1 1 calc R U . . .
H136 H 0.286690 0.292194 0.498465 0.089 Uiso 1 1 calc R U . . .
C55 C 0.3104(2) 0.05268(15) 0.5939(2) 0.0762(14) Uani 1 1 d . . . . .
C56 C 0.1679(2) 0.46452(12) 0.59341(19) 0.0548(10) Uani 1 1 d . . . . .
C57 C 0.2024(2) 0.07251(13) 0.6133(2) 0.0659(12) Uani 1 1 d . . . . .
H11 H 0.159801 0.064882 0.616992 0.079 Uiso 1 1 calc R U . . .
C58 C 0.1189(2) 0.06334(13) 0.7789(2) 0.0644(12) Uani 1 1 d . . . . .
C59 C -0.0214(2) 0.16962(14) 0.6383(2) 0.0636(11) Uani 1 1 d . . . . .
H12 H -0.011923 0.139905 0.638084 0.076 Uiso 1 1 calc R U . . .
C60 C 0.44638(19) 0.13078(13) 0.8068(2) 0.0590(11) Uani 1 1 d . . . . .
H13 H 0.423884 0.105183 0.811908 0.071 Uiso 1 1 calc R U . . .
C61 C 0.2165(2) 0.43288(12) 0.60164(18) 0.0549(10) Uani 1 1 d . . . . .
H14 H 0.260227 0.439798 0.600859 0.066 Uiso 1 1 calc R U . . .
C62 C -0.0048(2) 0.34454(16) 0.8321(2) 0.0741(14) Uani 1 1 d . . . . .
C63 C 0.2457(3) 0.04170(14) 0.6003(2) 0.0772(14) Uani 1 1 d . . . . .
C64 C 0.4429(2) 0.33605(15) 0.5959(2) 0.0673(12) Uani 1 1 d . . . . .
H15 H 0.434601 0.365814 0.597960 0.081 Uiso 1 1 calc R U . . .
C65 C 0.1900(3) 0.23994(18) 0.5040(2) 0.0930(19) Uani 1 1 d . . . . .
H137 H 0.180678 0.258986 0.534444 0.112 Uiso 1 1 calc R U . . .
H138 H 0.231809 0.225464 0.519084 0.112 Uiso 1 1 calc R U . . .
C66 C 0.5751(2) 0.02797(15) 0.8845(2) 0.0781(14) Uani 1 1 d . . . . .
H121 H 0.607087 0.042565 0.914356 0.094 Uiso 1 1 calc R U . . .
H122 H 0.598136 0.017795 0.854762 0.094 Uiso 1 1 calc R U . . .
C67 C 0.5614(2) 0.42673(15) 0.7379(3) 0.0805(15) Uani 1 1 d . . . . .
H107 H 0.553790 0.405025 0.707154 0.097 Uiso 1 1 calc R U . . .
H108 H 0.578593 0.412131 0.774503 0.097 Uiso 1 1 calc R U . . .
C68 C -0.0840(2) 0.18420(16) 0.6404(2) 0.0770(14) Uani 1 1 d . . . . .
C69 C -0.0539(2) 0.08777(16) 0.7828(3) 0.0839(16) Uani 1 1 d . . . . .
H17 H -0.067215 0.104782 0.747504 0.101 Uiso 1 1 calc R U . . .
H18 H -0.046447 0.107681 0.815627 0.101 Uiso 1 1 calc R U . . .
C70 C -0.0435(2) 0.52545(14) 0.5705(2) 0.0661(12) Uani 1 1 d . . . . .
H19 H -0.025693 0.544735 0.602666 0.079 Uiso 1 1 calc R U . . .
H20 H -0.033324 0.538071 0.535422 0.079 Uiso 1 1 calc R U . . .
C71 C 0.5141(2) 0.27592(18) 0.5788(3) 0.0878(17) Uani 1 1 d . . . . .
C72 C 0.2421(2) 0.52268(14) 0.5853(3) 0.0808(15) Uani 1 1 d . . . . .
H21 H 0.258292 0.509667 0.553115 0.097 Uiso 1 1 calc R U . . .
H22 H 0.271843 0.514731 0.621306 0.097 Uiso 1 1 calc R U . . .
C73 C 0.4685(2) 0.24550(15) 0.5889(3) 0.0739(14) Uani 1 1 d . . . . .
H16 H 0.476519 0.215723 0.586389 0.089 Uiso 1 1 calc R U . . .
C74 C 0.6101(2) 0.46115(17) 0.7256(3) 0.0869(16) Uani 1 1 d . . . . .
H109 H 0.652465 0.447117 0.726548 0.104 Uiso 1 1 calc R U . . .
H110 H 0.594602 0.472174 0.686514 0.104 Uiso 1 1 calc R U . . .
C75 C -0.1172(2) 0.52300(17) 0.5643(3) 0.0875(16) Uani 1 1 d . . . . .
H23 H -0.127452 0.508917 0.598489 0.105 Uiso 1 1 calc R U . . .
H24 H -0.135349 0.505106 0.530810 0.105 Uiso 1 1 calc R U . . .
C76 C -0.0098(2) 0.48115(13) 0.5812(2) 0.0625(11) Uani 1 1 d . . . . .
H25 H -0.015403 0.469289 0.618236 0.075 Uiso 1 1 calc R U . . .
H26 H -0.028714 0.460785 0.550661 0.075 Uiso 1 1 calc R U . . .
C77 C 0.5016(2) 0.32056(17) 0.5828(3) 0.0813(16) Uani 1 1 d . . . . .
C78 C 0.2259(3) 0.24261(16) 0.4075(2) 0.0834(16) Uani 1 1 d . . . . .
H241 H 0.219705 0.259391 0.371701 0.100 Uiso 0.64(2) 1 calc R U P A 1
H242 H 0.201654 0.215413 0.399204 0.100 Uiso 0.64(2) 1 calc R U P A 1
H243 H 0.191471 0.223122 0.387805 0.100 Uiso 0.36(2) 1 calc R U P A 2
H244 H 0.235160 0.263193 0.378674 0.100 Uiso 0.36(2) 1 calc R U P A 2
C79 C 0.1641(3) -0.00871(15) 0.7796(3) 0.0920(18) Uani 1 1 d . . . . .
H172 H 0.205227 0.004598 0.799363 0.110 Uiso 0.39(2) 1 calc R U P B 1
H173 H 0.167561 -0.015598 0.739998 0.110 Uiso 0.39(2) 1 calc R U P B 1
H174 H 0.195274 -0.006973 0.816508 0.110 Uiso 0.61(2) 1 calc R U P B 2
H175 H 0.186753 0.000352 0.749118 0.110 Uiso 0.61(2) 1 calc R U P B 2
C80 C 0.3160(3) 0.36866(18) 0.4612(2) 0.0838(15) Uani 1 1 d . . . . .
H139 H 0.300162 0.384606 0.491458 0.101 Uiso 1 1 calc R U . . .
H140 H 0.355137 0.352523 0.479466 0.101 Uiso 1 1 calc R U . . .
C81 C -0.1498(3) 0.56759(18) 0.5571(3) 0.104(2) Uani 1 1 d . . . . .
H198 H -0.135282 0.584458 0.591832 0.156 Uiso 1 1 calc R U . . .
H199 H -0.196985 0.564180 0.550296 0.156 Uiso 1 1 calc R U . . .
H200 H -0.137740 0.582373 0.524668 0.156 Uiso 1 1 calc R U . . .
C82 C 0.0939(3) 0.31000(18) 0.4622(2) 0.0875(16) Uani 1 1 d . . . . .
H141 H 0.120146 0.333749 0.482225 0.105 Uiso 1 1 calc R U . . .
H142 H 0.084185 0.289778 0.491252 0.105 Uiso 1 1 calc R U . . .
C83 C 0.6205(3) 0.49858(18) 0.7659(3) 0.0912(17) Uani 1 1 d . . . . .
H111 H 0.636960 0.487938 0.805065 0.109 Uiso 1 1 calc R U . . .
H112 H 0.578360 0.512800 0.765373 0.109 Uiso 1 1 calc R U . . .
C84 C 0.5463(3) -0.01138(17) 0.9113(3) 0.0927(18) Uani 1 1 d . . . . .
H123 H 0.522940 -0.001005 0.940668 0.111 Uiso 1 1 calc R U . . .
H124 H 0.514350 -0.025841 0.881241 0.111 Uiso 1 1 calc R U . . .
C85 C 0.2382(3) 0.57248(15) 0.5787(3) 0.0977(19) Uani 1 1 d . . . . .
H27 H 0.221866 0.584637 0.611327 0.117 Uiso 1 1 calc R U . . .
H28 H 0.282487 0.583812 0.580408 0.117 Uiso 1 1 calc R U . . .
C86 C 0.3517(3) 0.52099(15) 0.7691(3) 0.0842(15) Uani 1 1 d . . . . .
H113 H 0.340031 0.510845 0.804866 0.101 Uiso 1 1 calc R U . . .
H114 H 0.312432 0.519768 0.738438 0.101 Uiso 1 1 calc R U . . .
C87 C 0.3347(3) 0.4008(2) 0.4187(3) 0.104(2) Uani 1 1 d . . . . .
H163 H 0.346761 0.385245 0.386869 0.156 Uiso 1 1 calc R U . . .
H164 H 0.371487 0.418065 0.437899 0.156 Uiso 1 1 calc R U . . .
H165 H 0.297708 0.419537 0.404333 0.156 Uiso 1 1 calc R U . . .
C88 C 0.0345(3) 0.46002(18) 0.8525(3) 0.104(2) Uani 1 1 d . . . . .
H125 H 0.033521 0.470014 0.813101 0.124 Uiso 1 1 calc R U . . .
H126 H 0.080280 0.457144 0.872328 0.124 Uiso 1 1 calc R U . . .
C89 C 0.1945(4) 0.58776(18) 0.5233(3) 0.112(2) Uani 1 1 d . . . . .
H29 H 0.208379 0.573542 0.490742 0.134 Uiso 1 1 calc R U . . .
H30 H 0.149427 0.578744 0.523205 0.134 Uiso 1 1 calc R U . . .
C90 C 0.1332(4) 0.2035(2) 0.4908(3) 0.126(3) Uani 1 1 d . . . . .
H143 H 0.113296 0.200190 0.524703 0.151 Uiso 1 1 calc R U . . .
H144 H 0.098911 0.213293 0.458780 0.151 Uiso 1 1 calc R U . . .
C91 C 0.3770(3) 0.56744(16) 0.7765(3) 0.1005(19) Uani 1 1 d . . . . .
H115 H 0.389799 0.576701 0.740798 0.121 Uiso 1 1 calc R U . . .
H116 H 0.341307 0.586295 0.782819 0.121 Uiso 1 1 calc R U . . .
C92 C 0.1567(5) 0.1631(3) 0.4768(3) 0.148(3) Uani 1 1 d . . . . .
H145 H 0.196897 0.155204 0.504018 0.178 Uiso 1 1 calc R U . . .
H146 H 0.165725 0.163350 0.437740 0.178 Uiso 1 1 calc R U . . .
C93 C 0.6681(3) 0.53139(19) 0.7511(3) 0.111(2) Uani 1 1 d . . . . .
H219 H 0.712169 0.519672 0.760246 0.167 Uiso 1 1 calc R U . . .
H220 H 0.666042 0.557590 0.773152 0.167 Uiso 1 1 calc R U . . .
H221 H 0.656775 0.538008 0.710293 0.167 Uiso 1 1 calc R U . . .
C94 C 0.5968(3) -0.04359(18) 0.9381(3) 0.119(2) Uani 1 1 d . . . . .
H192 H 0.616768 -0.056482 0.908502 0.178 Uiso 1 1 calc R U . . .
H193 H 0.576204 -0.066004 0.956965 0.178 Uiso 1 1 calc R U . . .
H194 H 0.630173 -0.029192 0.966220 0.178 Uiso 1 1 calc R U . . .
C95 C -0.1782(3) 0.2816(2) 0.6546(4) 0.135(3) Uani 1 1 d . . . . .
H31 H -0.178079 0.298765 0.619880 0.162 Uiso 1 1 calc R U . . .
H32 H -0.146118 0.294093 0.686325 0.162 Uiso 1 1 calc R U . . .
C96 C 0.6523(2) 0.2027(2) 0.8070(4) 0.134(3) Uani 1 1 d . . . . .
H237 H 0.654654 0.227677 0.832870 0.161 Uiso 0.415(19) 1 calc R U P C 1
H238 H 0.635767 0.211705 0.767101 0.161 Uiso 0.415(19) 1 calc R U P C 1
H239 H 0.637807 0.229560 0.822623 0.161 Uiso 0.585(19) 1 calc R U P C 2
H240 H 0.641768 0.204959 0.764932 0.161 Uiso 0.585(19) 1 calc R U P C 2
C97 C 0.1734(3) -0.01789(17) 0.5974(4) 0.111(2) Uani 1 1 d D . . . .
H245 H 0.138075 -0.005337 0.568477 0.134 Uiso 1 1 calc R U . . .
H246 H 0.165961 -0.010015 0.635587 0.134 Uiso 1 1 calc R U . . .
C98 C -0.1068(3) 0.0561(2) 0.7886(5) 0.155(4) Uani 1 1 d D . . . .
H35 H -0.100148 0.047627 0.829149 0.186 Uiso 1 1 calc R U . . .
H36 H -0.148720 0.071483 0.779360 0.186 Uiso 1 1 calc R U . . .
C99 C -0.0015(3) 0.4923(2) 0.8845(4) 0.136(3) Uani 1 1 d . . . . .
H127 H -0.040401 0.502724 0.857600 0.164 Uiso 1 1 calc R U . . .
H128 H -0.016559 0.476872 0.915488 0.164 Uiso 1 1 calc R U . . .
C100 C 0.4145(3) 0.0266(2) 0.5779(3) 0.114(2) Uani 1 1 d . . . . .
H37 H 0.438974 0.036667 0.615275 0.136 Uiso 1 1 calc R U . . .
H38 H 0.416426 0.049215 0.549254 0.136 Uiso 1 1 calc R U . . .
C101 C 0.0291(3) 0.3281(2) 0.4265(3) 0.110(2) Uani 1 1 d . . . . .
H147 H 0.039194 0.348675 0.398085 0.132 Uiso 1 1 calc R U . . .
H148 H 0.003775 0.304306 0.405635 0.132 Uiso 1 1 calc R U . . .
C102 C 0.0962(5) 0.1290(3) 0.4814(3) 0.165(4) Uani 1 1 d . . . . .
H157 H 0.095068 0.123963 0.521566 0.248 Uiso 1 1 calc R U . . .
H158 H 0.103393 0.101789 0.463218 0.248 Uiso 1 1 calc R U . . .
H159 H 0.054815 0.141339 0.462054 0.248 Uiso 1 1 calc R U . . .
C103 C 0.0050(4) 0.5588(2) 0.9434(4) 0.147(3) Uani 1 1 d . . . . .
H231 H -0.032317 0.572709 0.919043 0.221 Uiso 1 1 calc R U . . .
H232 H 0.036522 0.580622 0.960193 0.221 Uiso 1 1 calc R U . . .
H233 H -0.009616 0.542936 0.973778 0.221 Uiso 1 1 calc R U . . .
C104 C 0.4330(4) 0.5732(2) 0.8244(4) 0.139(3) Uani 1 1 d . . . . .
H117 H 0.469873 0.556452 0.815866 0.166 Uiso 1 1 calc R U . . .
H118 H 0.421560 0.560833 0.859077 0.166 Uiso 1 1 calc R U . . .
C105 C -0.1691(3) -0.0120(2) 0.7549(4) 0.130(3) Uani 1 1 d . . . . .
H186 H -0.209590 0.004152 0.751724 0.196 Uiso 1 1 calc R U . . .
H187 H -0.161616 -0.028960 0.790043 0.196 Uiso 1 1 calc R U . . .
H188 H -0.172210 -0.031110 0.722045 0.196 Uiso 1 1 calc R U . . .
C106 C 0.1957(4) 0.6361(2) 0.5147(4) 0.144(3) Uani 1 1 d . . . . .
H201 H 0.179303 0.650436 0.545364 0.217 Uiso 1 1 calc R U . . .
H202 H 0.168278 0.643537 0.477899 0.217 Uiso 1 1 calc R U . . .
H203 H 0.240296 0.645431 0.515300 0.217 Uiso 1 1 calc R U . . .
C107 C -0.0119(3) 0.3505(3) 0.4639(4) 0.137(3) Uani 1 1 d . . . . .
H160 H -0.022348 0.330202 0.491936 0.205 Uiso 1 1 calc R U . . .
H161 H -0.052171 0.361039 0.439920 0.205 Uiso 1 1 calc R U . . .
H162 H 0.012424 0.374673 0.483743 0.205 Uiso 1 1 calc R U . . .
C108 C 0.5579(4) 0.3616(3) 0.5231(4) 0.154(3) Uani 1 1 d . . . . .
H39 H 0.517245 0.374434 0.501667 0.185 Uiso 1 1 calc R U . . .
H40 H 0.566533 0.335185 0.502952 0.185 Uiso 1 1 calc R U . . .
C109 C 0.0801(4) -0.1147(2) 0.8149(4) 0.142(3) Uani 1 1 d . . . . .
H210 H 0.039623 -0.128126 0.795309 0.212 Uiso 0.39(2) 1 calc R U P B 1
H211 H 0.116603 -0.133707 0.812975 0.212 Uiso 0.39(2) 1 calc R U P B 1
H212 H 0.077999 -0.109510 0.854811 0.212 Uiso 0.39(2) 1 calc R U P B 1
H213 H 0.061267 -0.119850 0.848528 0.212 Uiso 0.61(2) 1 calc R U P B 2
H214 H 0.046275 -0.117608 0.780397 0.212 Uiso 0.61(2) 1 calc R U P B 2
H215 H 0.114520 -0.135602 0.813843 0.212 Uiso 0.61(2) 1 calc R U P B 2
C110 C 0.5845(8) 0.2233(7) 0.5485(7) 0.151(6) Uani 0.728(15) 1 d D U P D 1
H79 H 0.547353 0.213329 0.519190 0.181 Uiso 0.728(15) 1 calc R U P D 1
H80 H 0.588428 0.204245 0.582041 0.181 Uiso 0.728(15) 1 calc R U P D 1
C111 C 0.7234(9) 0.1757(7) 0.8153(13) 0.096(7) Uani 0.415(19) 1 d . . P C 1
H91 H 0.739777 0.168486 0.855897 0.115 Uiso 0.415(19) 1 calc R U P C 1
H92 H 0.718029 0.148952 0.792706 0.115 Uiso 0.415(19) 1 calc R U P C 1
C112 C 0.1073(13) -0.0711(6) 0.8176(13) 0.170(11) Uani 0.61(2) 1 d . . P B 2
H59 H 0.139917 -0.068632 0.853470 0.204 Uiso 0.61(2) 1 calc R U P B 2
H60 H 0.071971 -0.050718 0.820170 0.204 Uiso 0.61(2) 1 calc R U P B 2
C113 C 0.4567(5) 0.6204(2) 0.8381(4) 0.168(4) Uani 1 1 d . . . . .
H222 H 0.474029 0.631898 0.806156 0.251 Uiso 1 1 calc R U . . .
H223 H 0.490680 0.620636 0.872672 0.251 Uiso 1 1 calc R U . . .
H224 H 0.420145 0.638012 0.844100 0.251 Uiso 1 1 calc R U . . .
C114 C 0.1478(8) -0.0523(4) 0.8138(10) 0.072(5) Uani 0.39(2) 1 d . . P B 1
H61 H 0.184076 -0.072843 0.816386 0.086 Uiso 0.39(2) 1 calc R U P B 1
H62 H 0.144127 -0.044444 0.853111 0.086 Uiso 0.39(2) 1 calc R U P B 1
C115 C 0.4456(5) -0.0163(3) 0.5602(5) 0.162(4) Uani 1 1 d D . . . .
H41 H 0.417543 -0.027558 0.525126 0.195 Uiso 1 1 calc R U . . .
H42 H 0.488320 -0.009512 0.551078 0.195 Uiso 1 1 calc R U . . .
C116 C 0.1728(4) -0.06755(19) 0.5911(5) 0.166(4) Uani 1 1 d D . . . .
H247 H 0.181819 -0.075431 0.553430 0.199 Uiso 1 1 calc R U . . .
H248 H 0.129339 -0.078701 0.593420 0.199 Uiso 1 1 calc R U . . .
C117 C 0.6131(5) 0.3927(3) 0.5247(4) 0.177(4) Uani 1 1 d D . . . .
H45 H 0.653219 0.375395 0.529182 0.213 Uiso 1 1 calc R U . . .
H46 H 0.606739 0.406089 0.486534 0.213 Uiso 1 1 calc R U . . .
C118 C -0.1130(4) 0.0190(3) 0.7564(5) 0.185(5) Uani 1 1 d D . . . .
H47 H -0.072638 0.002386 0.769039 0.222 Uiso 1 1 calc R U . . .
H48 H -0.113817 0.027688 0.716509 0.222 Uiso 1 1 calc R U . . .
C119 C 0.6264(8) 0.4264(4) 0.5649(6) 0.255(8) Uani 1 1 d D . . . .
H49 H 0.585433 0.442865 0.560376 0.306 Uiso 1 1 calc R U . . .
H50 H 0.632223 0.412411 0.602636 0.306 Uiso 1 1 calc R U . . .
C120 C 0.0356(4) 0.5289(3) 0.9087(5) 0.175(4) Uani 1 1 d . . . . .
H129 H 0.047742 0.545413 0.877128 0.210 Uiso 1 1 calc R U . . .
H130 H 0.076349 0.518304 0.932871 0.210 Uiso 1 1 calc R U . . .
C121 C 0.3026(10) 0.2322(7) 0.4289(8) 0.115(6) Uani 0.64(2) 1 d . . P A 1
H149 H 0.328183 0.258978 0.432513 0.138 Uiso 0.64(2) 1 calc R U P A 1
H150 H 0.310105 0.217880 0.466602 0.138 Uiso 0.64(2) 1 calc R U P A 1
C123 C -0.2468(4) 0.2824(3) 0.6694(6) 0.200(6) Uani 1 1 d . . . . .
H51 H -0.278680 0.274265 0.634746 0.241 Uiso 1 1 calc R U . . .
H52 H -0.248276 0.260054 0.698446 0.241 Uiso 1 1 calc R U . . .
C124 C -0.2672(4) 0.3216(3) 0.6899(5) 0.181(4) Uani 1 1 d . . . . .
H53 H -0.268916 0.343708 0.660003 0.217 Uiso 1 1 calc R U . . .
H54 H -0.234340 0.330826 0.723376 0.217 Uiso 1 1 calc R U . . .
C126 C -0.3345(4) 0.3197(4) 0.7075(5) 0.209(5) Uani 1 1 d . . . . .
H216 H -0.362435 0.299182 0.683052 0.314 Uiso 1 1 calc R U . . .
H217 H -0.354669 0.348095 0.703152 0.314 Uiso 1 1 calc R U . . .
H218 H -0.328836 0.310544 0.747337 0.314 Uiso 1 1 calc R U . . .
C127 C 0.8338(4) 0.1800(3) 0.7977(5) 0.197(5) Uani 1 1 d . . . . .
H225 H 0.867495 0.196647 0.784719 0.296 Uiso 0.415(19) 1 calc R U P C 1
H226 H 0.849126 0.171437 0.837471 0.296 Uiso 0.415(19) 1 calc R U P C 1
H227 H 0.823886 0.154337 0.773915 0.296 Uiso 0.415(19) 1 calc R U P C 1
H228 H 0.852191 0.162704 0.770655 0.296 Uiso 0.585(19) 1 calc R U P C 2
H229 H 0.843567 0.210253 0.792895 0.296 Uiso 0.585(19) 1 calc R U P C 2
H230 H 0.852625 0.170973 0.836675 0.296 Uiso 0.585(19) 1 calc R U P C 2
C128 C -0.1761(9) 0.1444(6) 0.6043(10) 0.145(8) Uani 0.424(13) 1 d D U P E 1
H67 H -0.156463 0.142919 0.570046 0.174 Uiso 0.424(13) 1 calc R U P E 1
H68 H -0.209569 0.167149 0.597422 0.174 Uiso 0.424(13) 1 calc R U P E 1
C129 C 0.3996(5) 0.1982(4) 0.4103(4) 0.210(6) Uani 1 1 d . . . . .
H166 H 0.413930 0.179334 0.382492 0.316 Uiso 0.64(2) 1 calc R U P A 1
H167 H 0.422691 0.225529 0.411933 0.316 Uiso 0.64(2) 1 calc R U P A 1
H168 H 0.408884 0.184613 0.447928 0.316 Uiso 0.64(2) 1 calc R U P A 1
H169 H 0.439996 0.207325 0.399458 0.316 Uiso 0.36(2) 1 calc R U P A 2
H170 H 0.409130 0.186831 0.449207 0.316 Uiso 0.36(2) 1 calc R U P A 2
H171 H 0.379029 0.175840 0.384020 0.316 Uiso 0.36(2) 1 calc R U P A 2
C130 C 0.4538(6) -0.0476(3) 0.6009(5) 0.201(5) Uani 1 1 d D . . . .
H55 H 0.411503 -0.056384 0.609336 0.241 Uiso 1 1 calc R U . . .
H56 H 0.481999 -0.037393 0.636565 0.241 Uiso 1 1 calc R U . . .
C131 C 0.6759(5) 0.4575(3) 0.5704(5) 0.198(5) Uani 1 1 d . . . . .
H234 H 0.711747 0.449269 0.601268 0.298 Uiso 1 1 calc R U . . .
H235 H 0.658722 0.485339 0.579033 0.298 Uiso 1 1 calc R U . . .
H236 H 0.691592 0.459444 0.534578 0.298 Uiso 1 1 calc R U . . .
C132 C 0.7483(8) 0.1726(6) 0.7847(8) 0.127(6) Uani 0.585(19) 1 d . . P C 2
H93 H 0.728301 0.181728 0.745485 0.152 Uiso 0.585(19) 1 calc R U P C 2
H94 H 0.737417 0.142199 0.789542 0.152 Uiso 0.585(19) 1 calc R U P C 2
C133 C 0.4886(6) -0.0885(3) 0.5732(6) 0.266(7) Uani 1 1 d . . . . .
H195 H 0.467928 -0.092088 0.533026 0.399 Uiso 1 1 calc R U . . .
H196 H 0.483517 -0.114744 0.594176 0.399 Uiso 1 1 calc R U . . .
H197 H 0.534889 -0.082445 0.576123 0.399 Uiso 1 1 calc R U . . .
C134 C 0.3202(9) 0.2067(7) 0.3907(6) 0.126(7) Uani 0.64(2) 1 d . . P A 1
H151 H 0.310227 0.220351 0.352584 0.151 Uiso 0.64(2) 1 calc R U P A 1
H152 H 0.296365 0.179270 0.388725 0.151 Uiso 0.64(2) 1 calc R U P A 1
C135 C 0.6470(6) 0.2212(5) 0.5246(7) 0.219(7) Uani 0.728(15) 1 d D U P D 1
H81 H 0.682418 0.235379 0.551718 0.263 Uiso 0.728(15) 1 calc R U P D 1
H82 H 0.659284 0.190790 0.521464 0.263 Uiso 0.728(15) 1 calc R U P D 1
C136 C 0.6399(12) 0.2426(7) 0.4659(8) 0.315(10) Uani 0.728(15) 1 d D U P D 1
H83 H 0.682743 0.251367 0.458626 0.378 Uiso 0.728(15) 1 calc R U P D 1
H84 H 0.611647 0.268189 0.463304 0.378 Uiso 0.728(15) 1 calc R U P D 1
C140 C -0.2759(13) 0.1218(10) 0.6088(14) 0.277(10) Uani 0.424(13) 1 d D U P E 1
H69 H -0.269092 0.151964 0.598522 0.333 Uiso 0.424(13) 1 calc R U P E 1
H70 H -0.294575 0.120294 0.643583 0.333 Uiso 0.424(13) 1 calc R U P E 1
C142 C 0.2266(5) -0.0887(3) 0.6408(8) 0.278(9) Uani 1 1 d D . . . .
H249 H 0.246850 -0.065789 0.666915 0.333 Uiso 1 1 calc R U . . .
H250 H 0.204665 -0.108608 0.663011 0.333 Uiso 1 1 calc R U . . .
C143 C 0.2749(8) -0.1108(6) 0.6217(10) 0.416(14) Uani 1 1 d D . . . .
H251 H 0.305494 -0.122637 0.654380 0.624 Uiso 1 1 calc R U . . .
H252 H 0.255700 -0.134211 0.596657 0.624 Uiso 1 1 calc R U . . .
H253 H 0.297953 -0.091322 0.600567 0.624 Uiso 1 1 calc R U . . .
C144 C -0.1403(6) 0.1179(4) 0.6168(7) 0.125(5) Uani 0.576(13) 1 d D U P E 2
H71 H -0.110277 0.096244 0.637702 0.150 Uiso 0.576(13) 1 calc R U P E 2
H72 H -0.130651 0.121523 0.578305 0.150 Uiso 0.576(13) 1 calc R U P E 2
C145 C -0.2511(8) 0.1118(8) 0.5529(10) 0.251(9) Uani 0.576(13) 1 d D U P E 2
H73 H -0.254622 0.142824 0.544128 0.302 Uiso 0.576(13) 1 calc R U P E 2
H74 H -0.232227 0.097095 0.523390 0.302 Uiso 0.576(13) 1 calc R U P E 2
C146 C -0.2104(8) 0.1038(6) 0.6126(11) 0.185(6) Uani 0.576(13) 1 d D U P E 2
H75 H -0.229520 0.119756 0.641023 0.222 Uiso 0.576(13) 1 calc R U P E 2
H76 H -0.211491 0.072937 0.621739 0.222 Uiso 0.576(13) 1 calc R U P E 2
C148 C -0.2164(15) 0.0935(11) 0.611(2) 0.232(10) Uani 0.424(13) 1 d D U P E 1
H77 H -0.218898 0.073868 0.578251 0.278 Uiso 0.424(13) 1 calc R U P E 1
H78 H -0.201448 0.078547 0.647856 0.278 Uiso 0.424(13) 1 calc R U P E 1
C147 C -0.3146(7) 0.0936(6) 0.5565(9) 0.380(10) Uani 1 1 d D U . . .
H204 H -0.358592 0.104919 0.544343 0.569 Uiso 0.424(13) 1 calc R U P E 1
H205 H -0.291848 0.094844 0.524633 0.569 Uiso 0.424(13) 1 calc R U P E 1
H206 H -0.316842 0.063783 0.568828 0.569 Uiso 0.424(13) 1 calc R U P E 1
H207 H -0.344602 0.097122 0.519861 0.569 Uiso 0.576(13) 1 calc R U P E 2
H208 H -0.309626 0.063038 0.565780 0.569 Uiso 0.576(13) 1 calc R U P E 2
H209 H -0.331841 0.108400 0.586352 0.569 Uiso 0.576(13) 1 calc R U P E 2
C152 C -0.1019(4) 0.3093(3) 0.8520(5) 0.189(5) Uani 1 1 d D . . . .
H254 H -0.148434 0.316344 0.848224 0.227 Uiso 1 1 calc R U . . .
H255 H -0.096610 0.290043 0.820406 0.227 Uiso 1 1 calc R U . . .
C154 C -0.1083(8) 0.3074(5) 0.9504(7) 0.295(8) Uani 1 1 d D . . . .
H176 H -0.078244 0.324825 0.978569 0.353 Uiso 1 1 calc R U . . .
H177 H -0.147054 0.324563 0.933931 0.353 Uiso 1 1 calc R U . . .
C153 C -0.0766(8) 0.2898(5) 0.9065(6) 0.326(11) Uani 1 1 d D . . . .
H101 H -0.029282 0.294978 0.917092 0.391 Uiso 1 1 calc R U . . .
H102 H -0.083689 0.258441 0.903774 0.391 Uiso 1 1 calc R U . . .
C156 C -0.1255(13) 0.2673(5) 0.9749(9) 0.387(16) Uani 1 1 d D . . . .
H180 H -0.147960 0.273435 1.006114 0.581 Uiso 1 1 calc R U . . .
H181 H -0.154036 0.250567 0.945480 0.581 Uiso 1 1 calc R U . . .
H182 H -0.086027 0.250825 0.989598 0.581 Uiso 1 1 calc R U . . .
C160 C 0.6077(12) 0.2066(7) 0.4213(7) 0.421(11) Uani 1 1 d D U . . .
H16A H 0.618926 0.225119 0.391725 0.631 Uiso 0.272(15) 1 calc R U P D 2
H16B H 0.644727 0.188237 0.436974 0.631 Uiso 0.272(15) 1 calc R U P D 2
H16C H 0.570413 0.188692 0.404709 0.631 Uiso 0.272(15) 1 calc R U P D 2
H16D H 0.601573 0.217995 0.382479 0.631 Uiso 0.728(15) 1 calc R U P D 1
H16E H 0.636195 0.181510 0.424785 0.631 Uiso 0.728(15) 1 calc R U P D 1
H16F H 0.565571 0.198220 0.429431 0.631 Uiso 0.728(15) 1 calc R U P D 1
C163 C 0.600(2) 0.2207(19) 0.5773(15) 0.179(10) Uani 0.272(15) 1 d D U P D 2
H85 H 0.581408 0.206148 0.607047 0.215 Uiso 0.272(15) 1 calc R U P D 2
H86 H 0.647965 0.219755 0.587068 0.215 Uiso 0.272(15) 1 calc R U P D 2
C161 C 0.572(2) 0.2036(15) 0.5166(16) 0.221(11) Uani 0.272(15) 1 d D U P D 2
H87 H 0.524554 0.200719 0.511203 0.265 Uiso 0.272(15) 1 calc R U P D 2
H88 H 0.590649 0.174991 0.511823 0.265 Uiso 0.272(15) 1 calc R U P D 2
C162 C 0.590(4) 0.2354(13) 0.4710(18) 0.311(12) Uani 0.272(15) 1 d D U P D 2
H89 H 0.626912 0.253625 0.488194 0.373 Uiso 0.272(15) 1 calc R U P D 2
H90 H 0.552222 0.254082 0.455766 0.373 Uiso 0.272(15) 1 calc R U P D 2
C164 C 0.1394(5) -0.0563(3) 0.7687(8) 0.085(4) Uani 0.61(2) 1 d . . P B 2
H63 H 0.107678 -0.057924 0.732122 0.103 Uiso 0.61(2) 1 calc R U P B 2
H64 H 0.176311 -0.075298 0.766093 0.103 Uiso 0.61(2) 1 calc R U P B 2
C165 C 0.0893(12) -0.0724(7) 0.7861(9) 0.078(5) Uani 0.39(2) 1 d . . P B 1
H65 H 0.090790 -0.077495 0.745570 0.094 Uiso 0.39(2) 1 calc R U P B 1
H66 H 0.052113 -0.053252 0.787484 0.094 Uiso 0.39(2) 1 calc R U P B 1
C166 C 0.7715(7) 0.2077(8) 0.7928(10) 0.125(9) Uani 0.415(19) 1 d . . P C 1
H95 H 0.754295 0.216342 0.752880 0.151 Uiso 0.415(19) 1 calc R U P C 1
H96 H 0.779759 0.233594 0.817001 0.151 Uiso 0.415(19) 1 calc R U P C 1
C167 C 0.7261(6) 0.1991(5) 0.8263(7) 0.099(5) Uani 0.585(19) 1 d . . P C 2
H97 H 0.746459 0.227827 0.827913 0.119 Uiso 0.585(19) 1 calc R U P C 2
H98 H 0.737389 0.185911 0.864560 0.119 Uiso 0.585(19) 1 calc R U P C 2
C168 C 0.3503(12) 0.2393(11) 0.4071(12) 0.109(10) Uani 0.36(2) 1 d . . P A 2
H153 H 0.339155 0.251130 0.368054 0.131 Uiso 0.36(2) 1 calc R U P A 2
H154 H 0.369517 0.262215 0.433805 0.131 Uiso 0.36(2) 1 calc R U P A 2
C169 C 0.2842(11) 0.2172(9) 0.4271(15) 0.081(9) Uani 0.36(2) 1 d . . P A 2
H155 H 0.277347 0.187927 0.411103 0.097 Uiso 0.36(2) 1 calc R U P A 2
H156 H 0.292311 0.214890 0.469131 0.097 Uiso 0.36(2) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 N9 2.418(3) . ?
Tb1 N14 2.425(3) . ?
Tb1 N12 2.432(3) . ?
Tb1 N1 2.432(3) . ?
Tb1 N2 2.433(3) . ?
Tb1 N3 2.435(3) . ?
Tb1 N13 2.438(3) . ?
Tb1 N11 2.440(3) . ?
N1 C11 1.365(4) . ?
N1 C4 1.367(4) . ?
O1 C39 1.360(5) . ?
O1 C67 1.435(5) . ?
O2 C56 1.361(4) . ?
O2 C72 1.417(5) . ?
N2 C25 1.364(5) . ?
N2 C18 1.380(5) . ?
N3 C16 1.374(4) . ?
N3 C15 1.385(4) . ?
N4 C18 1.319(5) . ?
N4 C7 1.338(5) . ?
N5 C26 1.322(5) . ?
N5 C16 1.344(4) . ?
N6 C9 1.329(4) . ?
N6 C33 1.334(5) . ?
N7 C14 1.330(5) . ?
N7 C22 1.333(4) . ?
N8 C4 1.338(5) . ?
N8 C19 1.341(5) . ?
N9 C19 1.363(4) . ?
N9 C35 1.380(5) . ?
N10 C15 1.322(4) . ?
N10 C11 1.338(5) . ?
O3 C41 1.362(4) . ?
O3 C76 1.426(5) . ?
N11 C20 1.366(4) . ?
N11 C22 1.376(4) . ?
N12 C7 1.364(5) . ?
N12 C33 1.374(4) . ?
N13 C14 1.366(5) . ?
N13 C9 1.372(4) . ?
N14 C34 1.365(4) . ?
N14 C26 1.374(4) . ?
O4 C42 1.360(5) . ?
O4 C86 1.417(6) . ?
O5 C49 1.369(5) . ?
O5 C47 1.419(5) . ?
N15 C35 1.327(5) . ?
N15 C34 1.331(4) . ?
N16 C30 1.510(6) . ?
N16 C78 1.513(7) . ?
N16 C65 1.519(6) . ?
N16 C54 1.536(6) . ?
O6 C44 1.368(5) . ?
O6 C88 1.414(6) . ?
O7 C55 1.367(5) . ?
O7 C100 1.434(7) . ?
N17 C25 1.335(5) . ?
N17 C20 1.342(4) . ?
O8 C43 1.361(5) . ?
O8 C69 1.428(5) . ?
C1 C6 1.376(5) . ?
C1 C32 1.401(5) . ?
C1 C11 1.454(5) . ?
C2 C5 1.387(5) . ?
C2 C38 1.390(5) . ?
C2 C16 1.454(5) . ?
C3 C43 1.378(5) . ?
C3 C5 1.402(5) . ?
C4 C6 1.468(5) . ?
C5 C15 1.443(5) . ?
C6 C36 1.398(5) . ?
O9 C58 1.360(5) . ?
O9 C79 1.418(5) . ?
C7 C48 1.450(5) . ?
C8 C21 1.384(5) . ?
C8 C29 1.393(5) . ?
C8 C19 1.458(5) . ?
C9 C10 1.457(5) . ?
C10 C12 1.382(5) . ?
C10 C59 1.396(5) . ?
C12 C45 1.387(6) . ?
C12 C14 1.467(5) . ?
C13 C23 1.384(5) . ?
C13 C17 1.394(5) . ?
C13 C22 1.458(5) . ?
O10 C50 1.386(5) . ?
O10 C96 1.401(7) . ?
C17 C41 1.380(5) . ?
C18 C24 1.459(6) . ?
O11 C77 1.381(5) . ?
O11 C108 1.384(8) . ?
C20 C23 1.457(5) . ?
C21 C27 1.390(5) . ?
C21 C35 1.459(5) . ?
O12 C46 1.363(6) . ?
O12 C95 1.384(7) . ?
C23 C61 1.399(5) . ?
C24 C28 1.382(5) . ?
C24 C73 1.385(6) . ?
C25 C28 1.462(5) . ?
C26 C37 1.476(5) . ?
C27 C39 1.370(5) . ?
O13 C62 1.370(5) . ?
O13 C152 1.453(10) . ?
C28 C64 1.396(5) . ?
C29 C42 1.381(6) . ?
C30 C82 1.508(7) . ?
C31 C37 1.381(5) . ?
C31 C40 1.390(5) . ?
C31 C34 1.458(5) . ?
C32 C62 1.367(6) . ?
C33 C51 1.460(5) . ?
C36 C44 1.382(6) . ?
C37 C60 1.394(5) . ?
C38 C58 1.382(5) . ?
C39 C42 1.420(6) . ?
O14 C128 1.206(18) . ?
O14 C144 1.315(12) . ?
O14 C68 1.375(5) . ?
C40 C50 1.365(6) . ?
O15 C71 1.365(6) . ?
O15 C110 1.40(2) . ?
O15 C163 1.50(6) . ?
C41 C56 1.430(5) . ?
C43 C58 1.425(6) . ?
O16 C97 1.345(7) . ?
O16 C63 1.370(5) . ?
C44 C62 1.406(6) . ?
C45 C46 1.381(6) . ?
C46 C68 1.404(7) . ?
C47 C66 1.503(6) . ?
C48 C51 1.377(6) . ?
C48 C52 1.400(5) . ?
C49 C60 1.378(5) . ?
C49 C50 1.408(6) . ?
C51 C57 1.398(5) . ?
C52 C55 1.360(6) . ?
C53 C54 1.503(6) . ?
C53 C80 1.521(6) . ?
C55 C63 1.414(7) . ?
C56 C61 1.378(5) . ?
C57 C63 1.373(6) . ?
C59 C68 1.376(6) . ?
C64 C77 1.389(6) . ?
C65 C90 1.603(9) . ?
C66 C84 1.532(7) . ?
C67 C74 1.521(6) . ?
C69 C98 1.486(7) . ?
C70 C75 1.498(6) . ?
C70 C76 1.521(5) . ?
C71 C73 1.377(7) . ?
C71 C77 1.397(7) . ?
C72 C85 1.532(6) . ?
C74 C83 1.473(7) . ?
C75 C81 1.515(6) . ?
C78 C169 1.43(3) . ?
C78 C121 1.59(2) . ?
C79 C164 1.547(11) . ?
C79 C114 1.626(18) . ?
C80 C87 1.503(7) . ?
C82 C101 1.530(8) . ?
C83 C93 1.493(7) . ?
C84 C94 1.480(7) . ?
C85 C89 1.500(9) . ?
C86 C91 1.512(7) . ?
C88 C99 1.520(7) . ?
C89 C106 1.494(7) . ?
C90 C92 1.392(9) . ?
C91 C104 1.451(9) . ?
C92 C102 1.647(10) . ?
C95 C123 1.522(9) . ?
C96 C167 1.503(12) . ?
C96 C111 1.66(2) . ?
C97 C116 1.526(7) . ?
C98 C118 1.355(8) . ?
C99 C120 1.409(9) . ?
C100 C115 1.553(9) . ?
C101 C107 1.501(9) . ?
C103 C120 1.451(9) . ?
C104 C113 1.536(9) . ?
C105 C118 1.490(8) . ?
C108 C117 1.481(10) . ?
C109 C112 1.444(18) . ?
C109 C165 1.49(2) . ?
C110 C135 1.505(14) . ?
C111 C166 1.56(3) . ?
C112 C164 1.50(3) . ?
C114 C165 1.39(3) . ?
C115 C130 1.339(10) . ?
C116 C142 1.579(12) . ?
C117 C119 1.386(10) . ?
C119 C131 1.383(12) . ?
C121 C134 1.29(2) . ?
C123 C124 1.391(11) . ?
C124 C126 1.526(10) . ?
C127 C166 1.524(16) . ?
C127 C132 1.741(18) . ?
C128 C148 1.79(4) . ?
C129 C168 1.61(3) . ?
C129 C134 1.631(18) . ?
C130 C133 1.640(12) . ?
C132 C167 1.41(3) . ?
C135 C136 1.508(13) . ?
C136 C160 1.573(17) . ?
C140 C148 1.495(19) . ?
C140 C147 1.581(18) . ?
C142 C143 1.352(14) . ?
C144 C146 1.492(16) . ?
C145 C147 1.442(17) . ?
C145 C146 1.503(15) . ?
C152 C153 1.412(11) . ?
C154 C156 1.430(13) . ?
C154 C153 1.432(11) . ?
C160 C162 1.56(2) . ?
C163 C161 1.52(2) . ?
C161 C162 1.54(2) . ?
C168 C169 1.67(3) . ?

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
N9 Tb1 N14 70.85(9) . . ?
N9 Tb1 N12 144.64(10) . . ?
N14 Tb1 N12 82.72(10) . . ?
N9 Tb1 N1 69.84(10) . . ?
N14 Tb1 N1 109.57(10) . . ?
N12 Tb1 N1 143.50(10) . . ?
N9 Tb1 N2 83.00(10) . . ?
N14 Tb1 N2 82.75(10) . . ?
N12 Tb1 N2 70.43(10) . . ?
N1 Tb1 N2 143.32(10) . . ?
N9 Tb1 N3 107.87(10) . . ?
N14 Tb1 N3 69.61(9) . . ?
N12 Tb1 N3 83.21(10) . . ?
N1 Tb1 N3 70.33(10) . . ?
N2 Tb1 N3 143.98(10) . . ?
N9 Tb1 N13 143.41(9) . . ?
N14 Tb1 N13 143.82(10) . . ?
N12 Tb1 N13 69.36(10) . . ?
N1 Tb1 N13 83.01(10) . . ?
N2 Tb1 N13 107.66(10) . . ?
N3 Tb1 N13 84.24(10) . . ?
N9 Tb1 N11 82.04(10) . . ?
N14 Tb1 N11 143.18(10) . . ?
N12 Tb1 N11 108.50(10) . . ?
N1 Tb1 N11 82.54(10) . . ?
N2 Tb1 N11 69.33(10) . . ?
N3 Tb1 N11 144.78(9) . . ?
N13 Tb1 N11 70.19(9) . . ?
C11 N1 C4 107.7(3) . . ?
C11 N1 Tb1 123.4(2) . . ?
C4 N1 Tb1 125.9(2) . . ?
C39 O1 C67 117.6(3) . . ?
C56 O2 C72 117.8(3) . . ?
C25 N2 C18 107.6(3) . . ?
C25 N2 Tb1 122.6(2) . . ?
C18 N2 Tb1 123.1(2) . . ?
C16 N3 C15 106.8(3) . . ?
C16 N3 Tb1 122.1(2) . . ?
C15 N3 Tb1 119.3(2) . . ?
C18 N4 C7 123.6(3) . . ?
C26 N5 C16 123.0(3) . . ?
C9 N6 C33 123.4(3) . . ?
C14 N7 C22 122.9(3) . . ?
C4 N8 C19 122.8(3) . . ?
C19 N9 C35 106.9(3) . . ?
C19 N9 Tb1 123.8(2) . . ?
C35 N9 Tb1 120.7(2) . . ?
C15 N10 C11 123.2(3) . . ?
C41 O3 C76 118.1(3) . . ?
C20 N11 C22 107.5(3) . . ?
C20 N11 Tb1 123.1(2) . . ?
C22 N11 Tb1 123.0(2) . . ?
C7 N12 C33 107.2(3) . . ?
C7 N12 Tb1 123.8(2) . . ?
C33 N12 Tb1 123.2(2) . . ?
C14 N13 C9 108.3(3) . . ?
C14 N13 Tb1 120.6(2) . . ?
C9 N13 Tb1 121.6(2) . . ?
C34 N14 C26 107.6(3) . . ?
C34 N14 Tb1 123.9(2) . . ?
C26 N14 Tb1 125.8(2) . . ?
C42 O4 C86 118.1(4) . . ?
C49 O5 C47 117.5(3) . . ?
C35 N15 C34 123.2(3) . . ?
C30 N16 C78 107.6(4) . . ?
C30 N16 C65 110.3(4) . . ?
C78 N16 C65 112.5(4) . . ?
C30 N16 C54 110.0(4) . . ?
C78 N16 C54 110.0(4) . . ?
C65 N16 C54 106.4(4) . . ?
C44 O6 C88 117.5(4) . . ?
C55 O7 C100 117.1(4) . . ?
C25 N17 C20 122.5(3) . . ?
C43 O8 C69 117.3(3) . . ?
C6 C1 C32 122.0(4) . . ?
C6 C1 C11 106.9(3) . . ?
C32 C1 C11 131.1(4) . . ?
C5 C2 C38 121.1(3) . . ?
C5 C2 C16 105.6(3) . . ?
C38 C2 C16 133.2(3) . . ?
C43 C3 C5 117.7(4) . . ?
N8 C4 N1 127.9(3) . . ?
N8 C4 C6 122.6(3) . . ?
N1 C4 C6 109.5(3) . . ?
C2 C5 C3 121.5(3) . . ?
C2 C5 C15 107.6(3) . . ?
C3 C5 C15 130.9(3) . . ?
C1 C6 C36 120.6(4) . . ?
C1 C6 C4 106.1(3) . . ?
C36 C6 C4 133.1(4) . . ?
C58 O9 C79 118.9(3) . . ?
N4 C7 N12 127.8(3) . . ?
N4 C7 C48 121.9(4) . . ?
N12 C7 C48 110.3(3) . . ?
C21 C8 C29 121.0(4) . . ?
C21 C8 C19 106.1(3) . . ?
C29 C8 C19 132.9(4) . . ?
N6 C9 N13 127.4(3) . . ?
N6 C9 C10 123.3(3) . . ?
N13 C9 C10 109.2(3) . . ?
C12 C10 C59 120.7(4) . . ?
C12 C10 C9 106.8(3) . . ?
C59 C10 C9 132.5(4) . . ?
N10 C11 N1 128.4(3) . . ?
N10 C11 C1 121.7(3) . . ?
N1 C11 C1 109.8(3) . . ?
C10 C12 C45 122.0(4) . . ?
C10 C12 C14 106.5(3) . . ?
C45 C12 C14 131.5(4) . . ?
C23 C13 C17 121.5(3) . . ?
C23 C13 C22 106.4(3) . . ?
C17 C13 C22 132.1(3) . . ?
N7 C14 N13 128.8(3) . . ?
N7 C14 C12 122.1(3) . . ?
N13 C14 C12 109.0(3) . . ?
C50 O10 C96 116.8(4) . . ?
N10 C15 N3 127.1(3) . . ?
N10 C15 C5 123.3(3) . . ?
N3 C15 C5 109.4(3) . . ?
N5 C16 N3 125.7(3) . . ?
N5 C16 C2 123.7(3) . . ?
N3 C16 C2 110.4(3) . . ?
C41 C17 C13 117.8(4) . . ?
N4 C18 N2 128.0(4) . . ?
N4 C18 C24 122.5(4) . . ?
N2 C18 C24 109.5(3) . . ?
C77 O11 C108 116.5(6) . . ?
N8 C19 N9 126.7(3) . . ?
N8 C19 C8 122.8(3) . . ?
N9 C19 C8 110.4(3) . . ?
N17 C20 N11 127.4(3) . . ?
N17 C20 C23 122.7(3) . . ?
N11 C20 C23 109.9(3) . . ?
C8 C21 C27 121.9(4) . . ?
C8 C21 C35 106.5(3) . . ?
C27 C21 C35 131.6(4) . . ?
N7 C22 N11 127.6(3) . . ?
N7 C22 C13 122.8(3) . . ?
N11 C22 C13 109.6(3) . . ?
C46 O12 C95 119.1(4) . . ?
C13 C23 C61 121.4(3) . . ?
C13 C23 C20 106.5(3) . . ?
C61 C23 C20 132.1(3) . . ?
C28 C24 C73 121.7(4) . . ?
C28 C24 C18 106.4(3) . . ?
C73 C24 C18 131.8(4) . . ?
N17 C25 N2 127.8(3) . . ?
N17 C25 C28 122.5(3) . . ?
N2 C25 C28 109.6(3) . . ?
N5 C26 N14 128.5(3) . . ?
N5 C26 C37 122.4(3) . . ?
N14 C26 C37 109.1(3) . . ?
C39 C27 C21 117.4(4) . . ?
C62 O13 C152 116.5(5) . . ?
C24 C28 C64 121.1(4) . . ?
C24 C28 C25 106.6(3) . . ?
C64 C28 C25 132.3(4) . . ?
C42 C29 C8 117.9(4) . . ?
C82 C30 N16 115.8(4) . . ?
C37 C31 C40 121.0(3) . . ?
C37 C31 C34 106.4(3) . . ?
C40 C31 C34 132.5(4) . . ?
C62 C32 C1 117.3(4) . . ?
N6 C33 N12 127.0(3) . . ?
N6 C33 C51 123.5(3) . . ?
N12 C33 C51 109.4(3) . . ?
N15 C34 N14 128.1(3) . . ?
N15 C34 C31 121.6(3) . . ?
N14 C34 C31 110.3(3) . . ?
N15 C35 N9 127.6(3) . . ?
N15 C35 C21 122.8(3) . . ?
N9 C35 C21 109.6(3) . . ?
C44 C36 C6 117.7(4) . . ?
C31 C37 C60 121.2(3) . . ?
C31 C37 C26 106.5(3) . . ?
C60 C37 C26 132.2(4) . . ?
C58 C38 C2 118.1(4) . . ?
O1 C39 C27 124.9(4) . . ?
O1 C39 C42 113.6(4) . . ?
C27 C39 C42 121.5(4) . . ?
C128 O14 C68 123.3(11) . . ?
C144 O14 C68 121.6(6) . . ?
C50 C40 C31 118.1(4) . . ?
C71 O15 C110 118.2(7) . . ?
C71 O15 C163 117.4(18) . . ?
O3 C41 C17 126.2(4) . . ?
O3 C41 C56 113.2(3) . . ?
C17 C41 C56 120.7(3) . . ?
O4 C42 C29 124.8(4) . . ?
O4 C42 C39 114.8(4) . . ?
C29 C42 C39 120.4(4) . . ?
O8 C43 C3 124.5(4) . . ?
O8 C43 C58 114.7(4) . . ?
C3 C43 C58 120.8(4) . . ?
C97 O16 C63 119.6(4) . . ?
O6 C44 C36 124.2(4) . . ?
O6 C44 C62 114.7(4) . . ?
C36 C44 C62 121.0(4) . . ?
C46 C45 C12 117.3(4) . . ?
O12 C46 C45 124.1(5) . . ?
O12 C46 C68 114.8(4) . . ?
C45 C46 C68 121.1(4) . . ?
O5 C47 C66 108.2(4) . . ?
C51 C48 C52 121.8(4) . . ?
C51 C48 C7 106.4(3) . . ?
C52 C48 C7 131.7(4) . . ?
O5 C49 C60 124.0(4) . . ?
O5 C49 C50 115.3(4) . . ?
C60 C49 C50 120.7(4) . . ?
C40 C50 O10 124.3(4) . . ?
C40 C50 C49 121.2(4) . . ?
O10 C50 C49 114.5(4) . . ?
C48 C51 C57 120.1(4) . . ?
C48 C51 C33 106.6(3) . . ?
C57 C51 C33 133.3(4) . . ?
C55 C52 C48 118.5(4) . . ?
C54 C53 C80 111.2(4) . . ?
C53 C54 N16 115.5(4) . . ?
C52 C55 O7 125.8(5) . . ?
C52 C55 C63 119.7(4) . . ?
O7 C55 C63 114.4(4) . . ?
O2 C56 C61 126.1(4) . . ?
O2 C56 C41 113.1(3) . . ?
C61 C56 C41 120.8(3) . . ?
C63 C57 C51 117.8(4) . . ?
O9 C58 C38 124.9(4) . . ?
O9 C58 C43 114.3(4) . . ?
C38 C58 C43 120.8(4) . . ?
C68 C59 C10 117.8(4) . . ?
C49 C60 C37 117.6(4) . . ?
C56 C61 C23 117.7(4) . . ?
C32 C62 O13 124.6(5) . . ?
C32 C62 C44 121.3(4) . . ?
O13 C62 C44 114.1(4) . . ?
O16 C63 C57 125.7(5) . . ?
O16 C63 C55 112.3(4) . . ?
C57 C63 C55 122.0(4) . . ?
C77 C64 C28 116.8(4) . . ?
N16 C65 C90 115.7(4) . . ?
C47 C66 C84 112.1(4) . . ?
O1 C67 C74 106.7(4) . . ?
O14 C68 C59 120.9(5) . . ?
O14 C68 C46 117.8(4) . . ?
C59 C68 C46 121.2(4) . . ?
O8 C69 C98 109.2(4) . . ?
C75 C70 C76 113.1(4) . . ?
O15 C71 C73 124.9(5) . . ?
O15 C71 C77 114.5(5) . . ?
C73 C71 C77 120.5(4) . . ?
O2 C72 C85 106.5(4) . . ?
C71 C73 C24 117.9(4) . . ?
C83 C74 C67 115.7(5) . . ?
C70 C75 C81 112.6(5) . . ?
O3 C76 C70 106.6(3) . . ?
O11 C77 C64 117.3(5) . . ?
O11 C77 C71 120.6(4) . . ?
C64 C77 C71 121.9(4) . . ?
C169 C78 N16 117.7(15) . . ?
N16 C78 C121 111.7(7) . . ?
O9 C79 C164 109.7(5) . . ?
O9 C79 C114 104.3(7) . . ?
C87 C80 C53 113.2(4) . . ?
C30 C82 C101 110.2(5) . . ?
C74 C83 C93 113.1(5) . . ?
C94 C84 C66 113.6(5) . . ?
C89 C85 C72 114.1(5) . . ?
O4 C86 C91 109.0(4) . . ?
O6 C88 C99 107.3(5) . . ?
C106 C89 C85 113.7(6) . . ?
C92 C90 C65 112.8(8) . . ?
C104 C91 C86 114.1(6) . . ?
C90 C92 C102 104.0(7) . . ?
O12 C95 C123 108.7(5) . . ?
O10 C96 C167 114.8(8) . . ?
O10 C96 C111 95.2(8) . . ?
O16 C97 C116 110.1(5) . . ?
C118 C98 C69 119.0(7) . . ?
C120 C99 C88 115.9(6) . . ?
O7 C100 C115 108.5(6) . . ?
C107 C101 C82 112.2(6) . . ?
C91 C104 C113 116.6(7) . . ?
O11 C108 C117 111.2(8) . . ?
O15 C110 C135 109.8(13) . . ?
C166 C111 C96 104.8(15) . . ?
C109 C112 C164 118.1(18) . . ?
C165 C114 C79 112.1(16) . . ?
C130 C115 C100 114.5(9) . . ?
C97 C116 C142 110.3(7) . . ?
C119 C117 C108 122.9(9) . . ?
C98 C118 C105 122.2(7) . . ?
C131 C119 C117 128.1(10) . . ?
C99 C120 C103 117.7(7) . . ?
C134 C121 C78 107.4(16) . . ?
C124 C123 C95 116.9(7) . . ?
C123 C124 C126 114.5(9) . . ?
O14 C128 C148 116(2) . . ?
C115 C130 C133 105.4(10) . . ?
C167 C132 C127 105.1(14) . . ?
C121 C134 C129 107.8(18) . . ?
C136 C135 C110 112.8(13) . . ?
C135 C136 C160 104.7(14) . . ?
C148 C140 C147 90(2) . . ?
C143 C142 C116 114.7(17) . . ?
O14 C144 C146 106.6(13) . . ?
C147 C145 C146 103.0(17) . . ?
C144 C146 C145 111.5(17) . . ?
C140 C148 C128 83.3(18) . . ?
C153 C152 O13 103.8(11) . . ?
C156 C154 C153 98.7(13) . . ?
C152 C153 C154 110.6(13) . . ?
O15 C163 C161 94(3) . . ?
C163 C161 C162 109.7(19) . . ?
C161 C162 C160 107(2) . . ?
C112 C164 C79 109.7(15) . . ?
C114 C165 C109 110.4(17) . . ?
C127 C166 C111 102.1(16) . . ?
C132 C167 C96 106.4(14) . . ?
C129 C168 C169 102(2) . . ?
C78 C169 C168 111.8(15) . . ?

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
C19 N8 C4 N1 -9.0(6) . . . . ?
C19 N8 C4 C6 168.4(3) . . . . ?
C11 N1 C4 N8 175.1(4) . . . . ?
Tb1 N1 C4 N8 -24.3(5) . . . . ?
C11 N1 C4 C6 -2.6(4) . . . . ?
Tb1 N1 C4 C6 158.1(2) . . . . ?
C38 C2 C5 C3 -0.6(6) . . . . ?
C16 C2 C5 C3 177.3(3) . . . . ?
C38 C2 C5 C15 -178.0(3) . . . . ?
C16 C2 C5 C15 -0.1(4) . . . . ?
C43 C3 C5 C2 -0.7(6) . . . . ?
C43 C3 C5 C15 176.0(4) . . . . ?
C32 C1 C6 C36 0.8(6) . . . . ?
C11 C1 C6 C36 -176.6(4) . . . . ?
C32 C1 C6 C4 177.4(4) . . . . ?
C11 C1 C6 C4 -0.1(4) . . . . ?
N8 C4 C6 C1 -176.2(3) . . . . ?
N1 C4 C6 C1 1.6(4) . . . . ?
N8 C4 C6 C36 -0.3(7) . . . . ?
N1 C4 C6 C36 177.5(4) . . . . ?
C18 N4 C7 N12 -4.7(6) . . . . ?
C18 N4 C7 C48 172.3(4) . . . . ?
C33 N12 C7 N4 173.4(4) . . . . ?
Tb1 N12 C7 N4 -33.0(5) . . . . ?
C33 N12 C7 C48 -3.9(4) . . . . ?
Tb1 N12 C7 C48 149.8(3) . . . . ?
C33 N6 C9 N13 -1.6(6) . . . . ?
C33 N6 C9 C10 175.8(3) . . . . ?
C14 N13 C9 N6 174.0(4) . . . . ?
Tb1 N13 C9 N6 -39.6(5) . . . . ?
C14 N13 C9 C10 -3.7(4) . . . . ?
Tb1 N13 C9 C10 142.6(2) . . . . ?
N6 C9 C10 C12 -176.6(4) . . . . ?
N13 C9 C10 C12 1.3(4) . . . . ?
N6 C9 C10 C59 6.6(7) . . . . ?
N13 C9 C10 C59 -175.5(4) . . . . ?
C15 N10 C11 N1 10.4(6) . . . . ?
C15 N10 C11 C1 -165.0(3) . . . . ?
C4 N1 C11 N10 -173.4(3) . . . . ?
Tb1 N1 C11 N10 25.4(5) . . . . ?
C4 N1 C11 C1 2.5(4) . . . . ?
Tb1 N1 C11 C1 -158.7(2) . . . . ?
C6 C1 C11 N10 174.8(3) . . . . ?
C32 C1 C11 N10 -2.4(6) . . . . ?
C6 C1 C11 N1 -1.5(4) . . . . ?
C32 C1 C11 N1 -178.6(4) . . . . ?
C59 C10 C12 C45 1.2(7) . . . . ?
C9 C10 C12 C45 -176.0(4) . . . . ?
C59 C10 C12 C14 178.8(4) . . . . ?
C9 C10 C12 C14 1.5(4) . . . . ?
C22 N7 C14 N13 0.5(6) . . . . ?
C22 N7 C14 C12 -176.7(4) . . . . ?
C9 N13 C14 N7 -172.8(4) . . . . ?
Tb1 N13 C14 N7 40.4(5) . . . . ?
C9 N13 C14 C12 4.6(4) . . . . ?
Tb1 N13 C14 C12 -142.1(3) . . . . ?
C10 C12 C14 N7 173.9(4) . . . . ?
C45 C12 C14 N7 -9.0(7) . . . . ?
C10 C12 C14 N13 -3.8(4) . . . . ?
C45 C12 C14 N13 173.4(5) . . . . ?
C11 N10 C15 N3 1.2(6) . . . . ?
C11 N10 C15 C5 175.6(3) . . . . ?
C16 N3 C15 N10 171.0(3) . . . . ?
Tb1 N3 C15 N10 -45.3(5) . . . . ?
C16 N3 C15 C5 -4.1(4) . . . . ?
Tb1 N3 C15 C5 139.7(2) . . . . ?
C2 C5 C15 N10 -172.7(3) . . . . ?
C3 C5 C15 N10 10.2(6) . . . . ?
C2 C5 C15 N3 2.6(4) . . . . ?
C3 C5 C15 N3 -174.5(4) . . . . ?
C26 N5 C16 N3 -3.2(6) . . . . ?
C26 N5 C16 C2 -178.2(4) . . . . ?
C15 N3 C16 N5 -171.5(3) . . . . ?
Tb1 N3 C16 N5 46.0(5) . . . . ?
C15 N3 C16 C2 4.1(4) . . . . ?
Tb1 N3 C16 C2 -138.5(2) . . . . ?
C5 C2 C16 N5 173.2(3) . . . . ?
C38 C2 C16 N5 -9.3(7) . . . . ?
C5 C2 C16 N3 -2.5(4) . . . . ?
C38 C2 C16 N3 175.1(4) . . . . ?
C23 C13 C17 C41 -1.5(6) . . . . ?
C22 C13 C17 C41 179.2(4) . . . . ?
C7 N4 C18 N2 4.1(7) . . . . ?
C7 N4 C18 C24 -173.6(4) . . . . ?
C25 N2 C18 N4 -174.5(4) . . . . ?
Tb1 N2 C18 N4 33.7(6) . . . . ?
C25 N2 C18 C24 3.6(4) . . . . ?
Tb1 N2 C18 C24 -148.3(3) . . . . ?
C4 N8 C19 N9 -0.3(6) . . . . ?
C4 N8 C19 C8 -176.2(3) . . . . ?
C35 N9 C19 N8 -170.7(4) . . . . ?
Tb1 N9 C19 N8 41.5(5) . . . . ?
C35 N9 C19 C8 5.7(4) . . . . ?
Tb1 N9 C19 C8 -142.1(3) . . . . ?
C21 C8 C19 N8 173.7(4) . . . . ?
C29 C8 C19 N8 -7.7(7) . . . . ?
C21 C8 C19 N9 -2.9(4) . . . . ?
C29 C8 C19 N9 175.8(4) . . . . ?
C25 N17 C20 N11 5.9(6) . . . . ?
C25 N17 C20 C23 -170.7(3) . . . . ?
C22 N11 C20 N17 -173.2(4) . . . . ?
Tb1 N11 C20 N17 34.3(5) . . . . ?
C22 N11 C20 C23 3.8(4) . . . . ?
Tb1 N11 C20 C23 -148.7(2) . . . . ?
C29 C8 C21 C27 -1.6(6) . . . . ?
C19 C8 C21 C27 177.3(4) . . . . ?
C29 C8 C21 C35 -179.9(4) . . . . ?
C19 C8 C21 C35 -1.0(4) . . . . ?
C14 N7 C22 N11 -5.8(6) . . . . ?
C14 N7 C22 C13 172.6(3) . . . . ?
C20 N11 C22 N7 176.0(4) . . . . ?
Tb1 N11 C22 N7 -31.5(5) . . . . ?
C20 N11 C22 C13 -2.6(4) . . . . ?
Tb1 N11 C22 C13 149.9(2) . . . . ?
C23 C13 C22 N7 -178.3(3) . . . . ?
C17 C13 C22 N7 1.1(7) . . . . ?
C23 C13 C22 N11 0.4(4) . . . . ?
C17 C13 C22 N11 179.7(4) . . . . ?
C17 C13 C23 C61 2.8(6) . . . . ?
C22 C13 C23 C61 -177.7(4) . . . . ?
C17 C13 C23 C20 -177.6(4) . . . . ?
C22 C13 C23 C20 1.9(4) . . . . ?
N17 C20 C23 C13 173.6(3) . . . . ?
N11 C20 C23 C13 -3.5(4) . . . . ?
N17 C20 C23 C61 -6.9(7) . . . . ?
N11 C20 C23 C61 176.0(4) . . . . ?
N4 C18 C24 C28 177.7(4) . . . . ?
N2 C18 C24 C28 -0.5(5) . . . . ?
N4 C18 C24 C73 -1.7(8) . . . . ?
N2 C18 C24 C73 -179.8(5) . . . . ?
C20 N17 C25 N2 -4.6(6) . . . . ?
C20 N17 C25 C28 171.4(4) . . . . ?
C18 N2 C25 N17 171.2(4) . . . . ?
Tb1 N2 C25 N17 -36.8(5) . . . . ?
C18 N2 C25 C28 -5.2(4) . . . . ?
Tb1 N2 C25 C28 146.8(3) . . . . ?
C16 N5 C26 N14 -10.0(6) . . . . ?
C16 N5 C26 C37 167.2(4) . . . . ?
C34 N14 C26 N5 175.5(4) . . . . ?
Tb1 N14 C26 N5 -22.4(6) . . . . ?
C34 N14 C26 C37 -2.0(4) . . . . ?
Tb1 N14 C26 C37 160.1(2) . . . . ?
C8 C21 C27 C39 -0.2(7) . . . . ?
C35 C21 C27 C39 177.6(4) . . . . ?
C73 C24 C28 C64 -1.8(7) . . . . ?
C18 C24 C28 C64 178.8(4) . . . . ?
C73 C24 C28 C25 176.8(4) . . . . ?
C18 C24 C28 C25 -2.5(5) . . . . ?
N17 C25 C28 C24 -171.7(4) . . . . ?
N2 C25 C28 C24 4.9(5) . . . . ?
N17 C25 C28 C64 6.7(7) . . . . ?
N2 C25 C28 C64 -176.7(4) . . . . ?
C21 C8 C29 C42 1.1(6) . . . . ?
C19 C8 C29 C42 -177.4(4) . . . . ?
C78 N16 C30 C82 174.6(4) . . . . ?
C65 N16 C30 C82 51.5(6) . . . . ?
C54 N16 C30 C82 -65.6(5) . . . . ?
C6 C1 C32 C62 -0.5(7) . . . . ?
C11 C1 C32 C62 176.3(4) . . . . ?
C9 N6 C33 N12 4.9(6) . . . . ?
C9 N6 C33 C51 -170.4(4) . . . . ?
C7 N12 C33 N6 -171.9(4) . . . . ?
Tb1 N12 C33 N6 34.2(5) . . . . ?
C7 N12 C33 C51 3.9(4) . . . . ?
Tb1 N12 C33 C51 -149.9(2) . . . . ?
C35 N15 C34 N14 12.8(6) . . . . ?
C35 N15 C34 C31 -163.8(4) . . . . ?
C26 N14 C34 N15 -173.6(4) . . . . ?
Tb1 N14 C34 N15 23.9(6) . . . . ?
C26 N14 C34 C31 3.4(4) . . . . ?
Tb1 N14 C34 C31 -159.2(3) . . . . ?
C37 C31 C34 N15 173.7(4) . . . . ?
C40 C31 C34 N15 -2.3(7) . . . . ?
C37 C31 C34 N14 -3.4(5) . . . . ?
C40 C31 C34 N14 -179.5(5) . . . . ?
C34 N15 C35 N9 -3.3(6) . . . . ?
C34 N15 C35 C21 173.2(4) . . . . ?
C19 N9 C35 N15 170.5(4) . . . . ?
Tb1 N9 C35 N15 -40.5(5) . . . . ?
C19 N9 C35 C21 -6.3(4) . . . . ?
Tb1 N9 C35 C21 142.7(3) . . . . ?
C8 C21 C35 N15 -172.5(4) . . . . ?
C27 C21 C35 N15 9.5(7) . . . . ?
C8 C21 C35 N9 4.6(5) . . . . ?
C27 C21 C35 N9 -173.5(4) . . . . ?
C1 C6 C36 C44 -0.8(6) . . . . ?
C4 C6 C36 C44 -176.2(4) . . . . ?
C40 C31 C37 C60 2.2(7) . . . . ?
C34 C31 C37 C60 -174.4(4) . . . . ?
C40 C31 C37 C26 178.7(4) . . . . ?
C34 C31 C37 C26 2.1(5) . . . . ?
N5 C26 C37 C31 -177.8(4) . . . . ?
N14 C26 C37 C31 -0.1(5) . . . . ?
N5 C26 C37 C60 -1.9(7) . . . . ?
N14 C26 C37 C60 175.8(4) . . . . ?
C5 C2 C38 C58 2.0(6) . . . . ?
C16 C2 C38 C58 -175.3(4) . . . . ?
C67 O1 C39 C27 -5.0(7) . . . . ?
C67 O1 C39 C42 175.8(4) . . . . ?
C21 C27 C39 O1 -176.8(4) . . . . ?
C21 C27 C39 C42 2.4(7) . . . . ?
C37 C31 C40 C50 -1.1(7) . . . . ?
C34 C31 C40 C50 174.5(5) . . . . ?
C76 O3 C41 C17 0.7(7) . . . . ?
C76 O3 C41 C56 -177.8(4) . . . . ?
C13 C17 C41 O3 179.7(4) . . . . ?
C13 C17 C41 C56 -1.9(6) . . . . ?
C86 O4 C42 C29 9.8(8) . . . . ?
C86 O4 C42 C39 -171.1(5) . . . . ?
C8 C29 C42 O4 -179.8(4) . . . . ?
C8 C29 C42 C39 1.0(7) . . . . ?
O1 C39 C42 O4 -2.8(6) . . . . ?
C27 C39 C42 O4 177.9(4) . . . . ?
O1 C39 C42 C29 176.4(4) . . . . ?
C27 C39 C42 C29 -2.9(7) . . . . ?
C69 O8 C43 C3 -2.2(8) . . . . ?
C69 O8 C43 C58 178.7(5) . . . . ?
C5 C3 C43 O8 -178.5(4) . . . . ?
C5 C3 C43 C58 0.6(7) . . . . ?
C88 O6 C44 C36 0.4(7) . . . . ?
C88 O6 C44 C62 178.8(5) . . . . ?
C6 C36 C44 O6 178.7(4) . . . . ?
C6 C36 C44 C62 0.4(7) . . . . ?
C10 C12 C45 C46 0.0(7) . . . . ?
C14 C12 C45 C46 -176.9(5) . . . . ?
C95 O12 C46 C45 -8.9(10) . . . . ?
C95 O12 C46 C68 171.7(6) . . . . ?
C12 C45 C46 O12 178.9(6) . . . . ?
C12 C45 C46 C68 -1.7(8) . . . . ?
C49 O5 C47 C66 -177.5(5) . . . . ?
N4 C7 C48 C51 -175.1(4) . . . . ?
N12 C7 C48 C51 2.4(5) . . . . ?
N4 C7 C48 C52 2.3(7) . . . . ?
N12 C7 C48 C52 179.7(4) . . . . ?
C47 O5 C49 C60 -5.3(8) . . . . ?
C47 O5 C49 C50 175.8(5) . . . . ?
C31 C40 C50 O10 178.5(5) . . . . ?
C31 C40 C50 C49 -1.7(8) . . . . ?
C96 O10 C50 C40 -9.3(9) . . . . ?
C96 O10 C50 C49 170.8(6) . . . . ?
O5 C49 C50 C40 -177.6(5) . . . . ?
C60 C49 C50 C40 3.5(8) . . . . ?
O5 C49 C50 O10 2.3(7) . . . . ?
C60 C49 C50 O10 -176.7(5) . . . . ?
C52 C48 C51 C57 0.2(7) . . . . ?
C7 C48 C51 C57 177.9(4) . . . . ?
C52 C48 C51 C33 -177.6(4) . . . . ?
C7 C48 C51 C33 0.1(4) . . . . ?
N6 C33 C51 C48 173.6(4) . . . . ?
N12 C33 C51 C48 -2.5(4) . . . . ?
N6 C33 C51 C57 -3.9(7) . . . . ?
N12 C33 C51 C57 -179.9(4) . . . . ?
C51 C48 C52 C55 0.1(7) . . . . ?
C7 C48 C52 C55 -176.9(5) . . . . ?
C80 C53 C54 N16 -173.7(4) . . . . ?
C30 N16 C54 C53 -62.3(6) . . . . ?
C78 N16 C54 C53 56.1(6) . . . . ?
C65 N16 C54 C53 178.3(5) . . . . ?
C48 C52 C55 O7 -179.2(5) . . . . ?
C48 C52 C55 C63 -0.6(8) . . . . ?
C100 O7 C55 C52 2.5(9) . . . . ?
C100 O7 C55 C63 -176.2(5) . . . . ?
C72 O2 C56 C61 0.8(7) . . . . ?
C72 O2 C56 C41 -179.2(4) . . . . ?
O3 C41 C56 O2 2.6(6) . . . . ?
C17 C41 C56 O2 -176.0(4) . . . . ?
O3 C41 C56 C61 -177.4(4) . . . . ?
C17 C41 C56 C61 4.0(7) . . . . ?
C48 C51 C57 C63 0.1(7) . . . . ?
C33 C51 C57 C63 177.2(5) . . . . ?
C79 O9 C58 C38 -1.6(8) . . . . ?
C79 O9 C58 C43 179.4(5) . . . . ?
C2 C38 C58 O9 179.0(5) . . . . ?
C2 C38 C58 C43 -2.1(7) . . . . ?
O8 C43 C58 O9 -1.0(7) . . . . ?
C3 C43 C58 O9 179.8(5) . . . . ?
O8 C43 C58 C38 -180.0(4) . . . . ?
C3 C43 C58 C38 0.8(8) . . . . ?
C12 C10 C59 C68 -0.6(7) . . . . ?
C9 C10 C59 C68 175.8(4) . . . . ?
O5 C49 C60 C37 178.8(5) . . . . ?
C50 C49 C60 C37 -2.3(7) . . . . ?
C31 C37 C60 C49 -0.4(7) . . . . ?
C26 C37 C60 C49 -175.9(5) . . . . ?
O2 C56 C61 C23 177.4(4) . . . . ?
C41 C56 C61 C23 -2.6(6) . . . . ?
C13 C23 C61 C56 -0.7(6) . . . . ?
C20 C23 C61 C56 179.8(4) . . . . ?
C1 C32 C62 O13 179.2(5) . . . . ?
C1 C32 C62 C44 0.2(7) . . . . ?
C152 O13 C62 C32 -2.3(9) . . . . ?
C152 O13 C62 C44 176.8(7) . . . . ?
O6 C44 C62 C32 -178.6(5) . . . . ?
C36 C44 C62 C32 -0.1(8) . . . . ?
O6 C44 C62 O13 2.3(7) . . . . ?
C36 C44 C62 O13 -179.3(5) . . . . ?
C97 O16 C63 C57 -5.2(9) . . . . ?
C97 O16 C63 C55 176.8(6) . . . . ?
C51 C57 C63 O16 -178.4(5) . . . . ?
C51 C57 C63 C55 -0.6(8) . . . . ?
C52 C55 C63 O16 179.0(5) . . . . ?
O7 C55 C63 O16 -2.3(7) . . . . ?
C52 C55 C63 C57 0.9(8) . . . . ?
O7 C55 C63 C57 179.6(5) . . . . ?
C24 C28 C64 C77 0.6(7) . . . . ?
C25 C28 C64 C77 -177.6(5) . . . . ?
C30 N16 C65 C90 51.1(7) . . . . ?
C78 N16 C65 C90 -69.1(7) . . . . ?
C54 N16 C65 C90 170.3(6) . . . . ?
O5 C47 C66 C84 169.9(5) . . . . ?
C39 O1 C67 C74 175.8(4) . . . . ?
C128 O14 C68 C59 -101.0(16) . . . . ?
C144 O14 C68 C59 -39.2(12) . . . . ?
C128 O14 C68 C46 83.1(16) . . . . ?
C144 O14 C68 C46 144.9(10) . . . . ?
C10 C59 C68 O14 -177.0(5) . . . . ?
C10 C59 C68 C46 -1.2(8) . . . . ?
O12 C46 C68 O14 -2.3(9) . . . . ?
C45 C46 C68 O14 178.3(5) . . . . ?
O12 C46 C68 C59 -178.2(5) . . . . ?
C45 C46 C68 C59 2.4(9) . . . . ?
C43 O8 C69 C98 -175.7(6) . . . . ?
C110 O15 C71 C73 12.2(12) . . . . ?
C163 O15 C71 C73 -18.6(19) . . . . ?
C110 O15 C71 C77 -167.6(10) . . . . ?
C163 O15 C71 C77 161.5(17) . . . . ?
C56 O2 C72 C85 -177.6(4) . . . . ?
O15 C71 C73 C24 -179.9(6) . . . . ?
C77 C71 C73 C24 0.0(9) . . . . ?
C28 C24 C73 C71 1.5(8) . . . . ?
C18 C24 C73 C71 -179.3(5) . . . . ?
O1 C67 C74 C83 53.8(7) . . . . ?
C76 C70 C75 C81 176.8(5) . . . . ?
C41 O3 C76 C70 177.6(4) . . . . ?
C75 C70 C76 O3 175.3(4) . . . . ?
C108 O11 C77 C64 -104.2(7) . . . . ?
C108 O11 C77 C71 81.2(8) . . . . ?
C28 C64 C77 O11 -173.7(5) . . . . ?
C28 C64 C77 C71 0.8(8) . . . . ?
O15 C71 C77 O11 -6.9(9) . . . . ?
C73 C71 C77 O11 173.2(6) . . . . ?
O15 C71 C77 C64 178.7(6) . . . . ?
C73 C71 C77 C64 -1.2(10) . . . . ?
C30 N16 C78 C169 -172.2(9) . . . . ?
C65 N16 C78 C169 -50.5(10) . . . . ?
C54 N16 C78 C169 68.0(10) . . . . ?
C30 N16 C78 C121 164.8(9) . . . . ?
C65 N16 C78 C121 -73.5(10) . . . . ?
C54 N16 C78 C121 45.0(10) . . . . ?
C58 O9 C79 C164 -167.9(8) . . . . ?
C58 O9 C79 C114 152.2(9) . . . . ?
C54 C53 C80 C87 -180.0(5) . . . . ?
N16 C30 C82 C101 178.9(5) . . . . ?
C67 C74 C83 C93 -179.3(5) . . . . ?
C47 C66 C84 C94 -179.7(5) . . . . ?
O2 C72 C85 C89 -61.6(7) . . . . ?
C42 O4 C86 C91 171.2(5) . . . . ?
C44 O6 C88 C99 -172.9(5) . . . . ?
C72 C85 C89 C106 -174.8(6) . . . . ?
N16 C65 C90 C92 93.2(7) . . . . ?
O4 C86 C91 C104 -63.8(8) . . . . ?
C65 C90 C92 C102 166.3(5) . . . . ?
C46 O12 C95 C123 -168.5(8) . . . . ?
C50 O10 C96 C167 175.4(9) . . . . ?
C50 O10 C96 C111 -164.9(11) . . . . ?
C63 O16 C97 C116 -173.1(6) . . . . ?
O8 C69 C98 C118 -42.4(11) . . . . ?
O6 C88 C99 C120 157.5(8) . . . . ?
C55 O7 C100 C115 -177.2(6) . . . . ?
C30 C82 C101 C107 178.5(5) . . . . ?
C86 C91 C104 C113 -174.1(7) . . . . ?
C77 O11 C108 C117 -177.3(7) . . . . ?
C71 O15 C110 C135 170.3(10) . . . . ?
O10 C96 C111 C166 174.8(17) . . . . ?
O9 C79 C114 C165 61.2(18) . . . . ?
O7 C100 C115 C130 -68.5(12) . . . . ?
O16 C97 C116 C142 63.5(10) . . . . ?
O11 C108 C117 C119 -38.0(16) . . . . ?
C69 C98 C118 C105 -173.3(8) . . . . ?
C108 C117 C119 C131 -179.5(12) . . . . ?
C88 C99 C120 C103 -175.4(8) . . . . ?
N16 C78 C121 C134 173.5(18) . . . . ?
O12 C95 C123 C124 169.1(10) . . . . ?
C95 C123 C124 C126 -176.5(9) . . . . ?
C68 O14 C128 C148 157.3(17) . . . . ?
C100 C115 C130 C133 -178.5(8) . . . . ?
C78 C121 C134 C129 176.7(9) . . . . ?
O15 C110 C135 C136 -70.8(17) . . . . ?
C110 C135 C136 C160 -84(2) . . . . ?
C97 C116 C142 C143 -117.4(12) . . . . ?
C68 O14 C144 C146 -158.3(11) . . . . ?
O14 C144 C146 C145 103.3(19) . . . . ?
C147 C145 C146 C144 176.1(18) . . . . ?
C147 C140 C148 C128 126(2) . . . . ?
O14 C128 C148 C140 115(3) . . . . ?
C62 O13 C152 C153 88.7(9) . . . . ?
O13 C152 C153 C154 86.0(15) . . . . ?
C156 C154 C153 C152 130.1(19) . . . . ?
C71 O15 C163 C161 95(2) . . . . ?
O15 C163 C161 C162 48(4) . . . . ?
C163 C161 C162 C160 140(4) . . . . ?
C109 C112 C164 C79 179.2(15) . . . . ?
O9 C79 C164 C112 -62.2(19) . . . . ?
C79 C114 C165 C109 173.6(11) . . . . ?
C96 C111 C166 C127 -176.3(14) . . . . ?
C127 C132 C167 C96 165.9(9) . . . . ?
O10 C96 C167 C132 83.5(14) . . . . ?
N16 C78 C169 C168 -108(3) . . . . ?
C129 C168 C169 C78 -158.5(19) . . . . ?

_refine_diff_density_max         1.650
_refine_diff_density_min         -1.333
_refine_diff_density_rms         0.083



_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  graphite
_chemical_absolute_configuration ?
