# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_Tb4
_database_code_depnum_ccdc_archive 'CCDC 2271181'
loop_
_audit_author_name
_audit_author_address
'Alexandros A. Kitos'
;University of Ottawa
Canada
;
_audit_update_record             
;
2023-06-20 deposited with the CCDC.	2023-10-30 downloaded from the CCDC.
;
#=============================================================
# CHEMICAL DATA

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C88 H128 N16 Tb4, 3(C6 H6)'
_chemical_formula_sum            'C106 H146 N16 Tb4'
_chemical_formula_weight         2280.06

#=============================================================
# CRYSTAL DATA

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'

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

_cell_length_a                   24.3756(6)
_cell_length_b                   20.6384(4)
_cell_length_c                   20.7047(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10416.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    9986
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      28.66

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_F_000             4616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    2.735
_shelx_estimated_absorpt_T_min   0.439
_shelx_estimated_absorpt_T_max   0.537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6465
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

#=============================================================
# EXPERIMENTAL DATA

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω and φ scans'
_diffrn_ambient_temperature      203(2)
_diffrn_reflns_number            5816
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.624
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997

#=============================================================
# REFINEMENT DATA 

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_refine_special_details          
;The structure refined as a 2-component twin in a 51:49 domain ratio.
All non-H atoms were refined by full-matrix least-squares with 
anisotropic displacement parameters. All H atoms were generated 
geometrically and were included in the refinement in the riding 
model approximation. The temperature factors of all H atoms were 
set to a multiple of the equivalent isotropic temperature factors 
of the parent site (aromatic 1.2 times; methyl and 1.5 times the 
factor). There is positional disorder on all ligands and 
cocrystalized benzene solvent molecules, in all case the ratio is 
near 50% and was left to refine. SIMU restraints were applied on 
all the disordered components and SADI restraints were used to keep 
distances similar for equivalent bonds. A DFIX constraint was aplied
to one part of a benzene ring to match expected C-C bond length.,Twin
;

_reflns_number_total             5816
_reflns_number_gt                5203
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5816
_refine_ls_number_parameters     589
_refine_ls_number_restraints     889
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.1543
_refine_ls_wR_factor_gt          0.1511
_refine_ls_goodness_of_fit_ref   1.367
_refine_ls_restrained_S_all      1.277
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+219.2697P] where P=(Fo²+2Fc²)/3'
_refine_diff_density_max         4.176
_refine_diff_density_min         -4.439
_refine_diff_density_rms         0.208

#=============================================================
# GENERAL COMPUTING 

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

#=============================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.70613(2) 0.500000 0.500000 0.03641(17) Uani 1 2 d DS T P . .
Tb2 Tb 0.500000 0.32053(4) 0.31259(4) 0.0438(2) Uani 1 2 d DS T P . .
N1A N 0.6257(7) 0.4473(13) 0.4455(13) 0.046(3) Uani 0.582(15) 1 d D U P A 1
N2A N 0.5621(10) 0.3865(11) 0.3820(10) 0.049(3) Uani 0.582(15) 1 d D U P A 1
N3A N 0.6665(8) 0.4168(10) 0.4141(10) 0.047(3) Uani 0.582(15) 1 d D U P A 1
N4A N 0.6022(7) 0.3562(11) 0.3505(11) 0.053(3) Uani 0.582(15) 1 d D U P A 1
C1A C 0.5750(8) 0.4303(11) 0.4271(11) 0.049(3) Uani 0.582(15) 1 d D U P A 1
H1A H 0.545611 0.451250 0.447959 0.058 Uiso 0.582(15) 1 calc R U P A 1
C2A C 0.6521(8) 0.3742(11) 0.3697(11) 0.051(3) Uani 0.582(15) 1 d D U P A 1
H2A H 0.681379 0.353583 0.348531 0.061 Uiso 0.582(15) 1 calc R U P A 1
C3A C 0.7093(15) 0.3815(16) 0.5513(15) 0.046(3) Uani 0.526(15) 1 d . U P A 1
C4A C 0.6980(15) 0.4238(16) 0.6044(16) 0.047(3) Uani 0.526(15) 1 d . U P A 1
C5A C 0.7438(14) 0.462(2) 0.6143(19) 0.047(3) Uani 0.526(15) 1 d . U P A 1
C6A C 0.785(2) 0.4446(19) 0.5723(18) 0.045(3) Uani 0.526(15) 1 d . U P A 1
C7A C 0.7641(14) 0.3969(17) 0.535(2) 0.044(3) Uani 0.526(15) 1 d . U P A 1
C8A C 0.6757(12) 0.3265(14) 0.5272(15) 0.055(4) Uani 0.526(15) 1 d . U P A 1
H8A1 H 0.639581 0.328060 0.546871 0.083 Uiso 0.526(15) 1 calc R U P A 1
H8A2 H 0.672055 0.329585 0.480621 0.083 Uiso 0.526(15) 1 calc R U P A 1
H8A3 H 0.693394 0.285905 0.538292 0.083 Uiso 0.526(15) 1 calc R U P A 1
C9A C 0.6443(12) 0.4219(15) 0.6420(14) 0.059(4) Uani 0.526(15) 1 d . U P A 1
H9A1 H 0.620104 0.389838 0.623050 0.089 Uiso 0.526(15) 1 calc R U P A 1
H9A2 H 0.651700 0.410543 0.686637 0.089 Uiso 0.526(15) 1 calc R U P A 1
H9A3 H 0.626924 0.464171 0.640327 0.089 Uiso 0.526(15) 1 calc R U P A 1
C10A C 0.7520(13) 0.5098(14) 0.6715(13) 0.054(4) Uani 0.526(15) 1 d . U P A 1
H10A H 0.717592 0.514909 0.694502 0.081 Uiso 0.526(15) 1 calc R U P A 1
H10B H 0.779585 0.492740 0.700661 0.081 Uiso 0.526(15) 1 calc R U P A 1
H10C H 0.763852 0.551461 0.655013 0.081 Uiso 0.526(15) 1 calc R U P A 1
C11A C 0.8416(11) 0.4666(14) 0.5782(13) 0.049(4) Uani 0.526(15) 1 d . U P A 1
H11A H 0.843436 0.501733 0.609235 0.074 Uiso 0.526(15) 1 calc R U P A 1
H11B H 0.864439 0.430989 0.592841 0.074 Uiso 0.526(15) 1 calc R U P A 1
H11C H 0.854537 0.481646 0.536562 0.074 Uiso 0.526(15) 1 calc R U P A 1
C12A C 0.7813(12) 0.3618(15) 0.4775(14) 0.046(4) Uani 0.526(15) 1 d . U P A 1
H12A H 0.753275 0.330503 0.465843 0.069 Uiso 0.526(15) 1 calc R U P A 1
H12B H 0.786569 0.392008 0.442226 0.069 Uiso 0.526(15) 1 calc R U P A 1
H12C H 0.815442 0.339351 0.486299 0.069 Uiso 0.526(15) 1 calc R U P A 1
C13A C 0.5300(14) 0.2291(14) 0.3996(13) 0.056(4) Uani 0.549(10) 1 d D U P B 1
C14A C 0.5453(14) 0.2027(14) 0.3347(14) 0.059(3) Uani 0.549(10) 1 d D U P B 1
C15A C 0.500000 0.1890(18) 0.2967(16) 0.061(4) Uani 0.549(10) 2 d DS TU P B 1
C16A C 0.5666(14) 0.2401(13) 0.4554(14) 0.062(4) Uani 0.549(10) 1 d . U P B 1
H16A H 0.547242 0.264706 0.488195 0.092 Uiso 0.549(10) 1 calc R U P B 1
H16B H 0.598734 0.264128 0.441530 0.092 Uiso 0.549(10) 1 calc R U P B 1
H16C H 0.577920 0.198738 0.473214 0.092 Uiso 0.549(10) 1 calc R U P B 1
C17A C 0.6037(10) 0.1920(13) 0.3175(14) 0.062(3) Uani 0.549(10) 1 d . U P B 1
H17A H 0.626888 0.205980 0.352979 0.092 Uiso 0.549(10) 1 calc R U P B 1
H17B H 0.609785 0.146330 0.309252 0.092 Uiso 0.549(10) 1 calc R U P B 1
H17C H 0.612649 0.216793 0.279116 0.092 Uiso 0.549(10) 1 calc R U P B 1
C18A C 0.500000 0.1562(18) 0.2318(16) 0.064(4) Uani 0.549(10) 2 d DS TU P B 1
H18A H 0.462633 0.152720 0.216098 0.096 Uiso 0.275(5) 1 calc R U P B 1
H18B H 0.521594 0.181546 0.201646 0.096 Uiso 0.275(5) 1 calc R U P B 1
H18C H 0.515773 0.113256 0.235884 0.096 Uiso 0.275(5) 1 calc R U P B 1
C19A C 0.500000 0.421(2) 0.234(2) 0.064(4) Uani 0.549(10) 2 d S TU P A 1
C20A C 0.5407(16) 0.3882(17) 0.2171(16) 0.062(4) Uani 0.549(10) 1 d . U P A 1
C21A C 0.5280(12) 0.3291(15) 0.1870(14) 0.060(4) Uani 0.549(10) 1 d . U P A 1
C22A C 0.500000 0.491(2) 0.2700(19) 0.068(5) Uani 0.549(10) 2 d S TU P A 1
H22A H 0.537515 0.504381 0.277661 0.101 Uiso 0.275(5) 1 calc R U P B 1
H22B H 0.481670 0.522246 0.242827 0.101 Uiso 0.275(5) 1 calc R U P B 1
H22C H 0.480815 0.487314 0.310941 0.101 Uiso 0.275(5) 1 calc R U P B 1
C23A C 0.5988(13) 0.4171(15) 0.2192(13) 0.066(4) Uani 0.549(10) 1 d . U P A 1
H23A H 0.625011 0.385116 0.204156 0.099 Uiso 0.549(10) 1 calc R U P B 1
H23B H 0.600423 0.455033 0.191598 0.099 Uiso 0.549(10) 1 calc R U P B 1
H23C H 0.607687 0.429416 0.263207 0.099 Uiso 0.549(10) 1 calc R U P B 1
C24A C 0.5662(14) 0.2828(14) 0.1499(13) 0.063(4) Uani 0.549(10) 1 d . U P A 1
H24A H 0.604119 0.293984 0.158874 0.095 Uiso 0.549(10) 1 calc R U P B 1
H24B H 0.559316 0.238586 0.163500 0.095 Uiso 0.549(10) 1 calc R U P B 1
H24C H 0.559321 0.286740 0.103927 0.095 Uiso 0.549(10) 1 calc R U P B 1
C25A C 1.000000 0.509(4) 0.435(3) 0.068(6) Uani 0.48(5) 2 d S TU P C 1
H25A H 1.000000 0.514775 0.389701 0.082 Uiso 0.48(5) 2 calc R U P C 1
C26A C 1.000000 0.564(4) 0.474(4) 0.069(5) Uani 0.48(5) 2 d S TU P C 1
H26A H 1.000000 0.606017 0.456927 0.083 Uiso 0.48(5) 2 calc R U P C 1
C27A C 1.000000 0.553(4) 0.542(4) 0.069(6) Uani 0.48(5) 2 d S TU P C 1
H27A H 1.000000 0.588090 0.570339 0.082 Uiso 0.48(5) 2 calc R U P C 1
C28A C 0.750000 0.309(2) 0.250000 0.084(8) Uani 0.55(3) 2 d DS TU P D 1
H28A H 0.749999 0.354185 0.250000 0.101 Uiso 0.55(3) 2 calc R U P D 1
C29A C 0.7565(16) 0.2764(14) 0.3078(14) 0.087(6) Uani 0.55(3) 1 d D U P D 1
H29A H 0.760939 0.299925 0.346284 0.104 Uiso 0.55(3) 1 calc R U P D 1
C30A C 0.7566(16) 0.2095(14) 0.3091(14) 0.088(6) Uani 0.55(3) 1 d D U P D 1
H30A H 0.760952 0.185951 0.347613 0.105 Uiso 0.55(3) 1 calc R U P D 1
C31A C 0.750000 0.180(3) 0.250000 0.089(8) Uani 0.55(3) 2 d DS TU P D 1
H31A H 0.750001 0.134099 0.249999 0.107 Uiso 0.55(3) 2 calc R U P D 1
N1B N 0.5488(10) 0.4157(14) 0.4143(14) 0.053(3) Uani 0.418(15) 1 d . U P A 2
N2B N 0.5669(16) 0.3726(15) 0.3693(15) 0.048(3) Uani 0.418(15) 1 d . U P A 2
N3B N 0.6391(12) 0.443(2) 0.444(2) 0.047(3) Uani 0.418(15) 1 d . U P A 2
N4B N 0.6605(12) 0.3989(15) 0.3980(15) 0.048(3) Uani 0.418(15) 1 d . U P A 2
C1B C 0.5862(13) 0.4472(16) 0.4485(16) 0.050(3) Uani 0.418(15) 1 d . U P A 2
H1B H 0.572749 0.476036 0.479912 0.060 Uiso 0.418(15) 1 calc R U P A 2
C2B C 0.6209(13) 0.3663(17) 0.3633(16) 0.048(3) Uani 0.418(15) 1 d . U P A 2
H2B H 0.633443 0.336560 0.332164 0.058 Uiso 0.418(15) 1 calc R U P A 2
C3B C 0.6987(17) 0.390(2) 0.5699(18) 0.045(3) Uani 0.474(15) 1 d . U P A 2
C4B C 0.7067(17) 0.4408(18) 0.6163(17) 0.046(3) Uani 0.474(15) 1 d . U P A 2
C5B C 0.7596(15) 0.466(2) 0.610(2) 0.047(3) Uani 0.474(15) 1 d . U P A 2
C6B C 0.787(2) 0.433(2) 0.560(2) 0.046(3) Uani 0.474(15) 1 d . U P A 2
C7B C 0.7515(17) 0.3855(19) 0.532(2) 0.044(3) Uani 0.474(15) 1 d . U P A 2
C8B C 0.6579(14) 0.3406(15) 0.5593(16) 0.051(4) Uani 0.474(15) 1 d . U P A 2
H8B1 H 0.667811 0.315079 0.521673 0.076 Uiso 0.474(15) 1 calc R U P A 2
H8B2 H 0.655831 0.312585 0.596825 0.076 Uiso 0.474(15) 1 calc R U P A 2
H8B3 H 0.622502 0.360844 0.552113 0.076 Uiso 0.474(15) 1 calc R U P A 2
C9B C 0.6609(15) 0.4520(17) 0.6677(16) 0.056(4) Uani 0.474(15) 1 d . U P A 2
H9B1 H 0.629017 0.426142 0.656799 0.084 Uiso 0.474(15) 1 calc R U P A 2
H9B2 H 0.674419 0.439247 0.709952 0.084 Uiso 0.474(15) 1 calc R U P A 2
H9B3 H 0.650938 0.497444 0.668436 0.084 Uiso 0.474(15) 1 calc R U P A 2
C10B C 0.7922(13) 0.5154(16) 0.6477(15) 0.053(4) Uani 0.474(15) 1 d . U P A 2
H10D H 0.828173 0.520178 0.628196 0.080 Uiso 0.474(15) 1 calc R U P A 2
H10E H 0.773297 0.556772 0.646866 0.080 Uiso 0.474(15) 1 calc R U P A 2
H10F H 0.796216 0.501043 0.692021 0.080 Uiso 0.474(15) 1 calc R U P A 2
C11B C 0.8497(11) 0.4393(15) 0.5481(16) 0.051(4) Uani 0.474(15) 1 d . U P A 2
H11D H 0.863790 0.475845 0.572408 0.077 Uiso 0.474(15) 1 calc R U P A 2
H11E H 0.867830 0.399918 0.562299 0.077 Uiso 0.474(15) 1 calc R U P A 2
H11F H 0.856688 0.445899 0.502465 0.077 Uiso 0.474(15) 1 calc R U P A 2
C12B C 0.7732(14) 0.3330(16) 0.4863(16) 0.050(4) Uani 0.474(15) 1 d . U P A 2
H12D H 0.743093 0.305256 0.472957 0.075 Uiso 0.474(15) 1 calc R U P A 2
H12E H 0.789325 0.353344 0.448612 0.075 Uiso 0.474(15) 1 calc R U P A 2
H12F H 0.800720 0.307206 0.508259 0.075 Uiso 0.474(15) 1 calc R U P A 2
C13B C 0.5281(15) 0.1943(18) 0.3136(18) 0.058(3) Uani 0.451(10) 1 d . U P A 2
C14B C 0.5481(18) 0.2173(17) 0.371(2) 0.060(3) Uani 0.451(10) 1 d . U P A 2
C15B C 0.500000 0.232(3) 0.409(3) 0.062(4) Uani 0.451(10) 2 d S TU P A 2
C16B C 0.5606(16) 0.1625(15) 0.2620(17) 0.063(4) Uani 0.451(10) 1 d . U P A 2
H16D H 0.599368 0.167962 0.270870 0.094 Uiso 0.451(10) 1 calc R U P B 2
H16E H 0.551781 0.116697 0.260714 0.094 Uiso 0.451(10) 1 calc R U P B 2
H16F H 0.551781 0.182125 0.220720 0.094 Uiso 0.451(10) 1 calc R U P B 2
C17B C 0.6120(15) 0.2173(15) 0.3870(17) 0.064(4) Uani 0.451(10) 1 d . U P A 2
H17D H 0.617804 0.235507 0.429610 0.096 Uiso 0.451(10) 1 calc R U P B 2
H17E H 0.625796 0.173206 0.385931 0.096 Uiso 0.451(10) 1 calc R U P B 2
H17F H 0.631409 0.243175 0.355192 0.096 Uiso 0.451(10) 1 calc R U P B 2
C18B C 0.500000 0.252(2) 0.473(3) 0.065(4) Uani 0.451(10) 2 d S TU P A 2
H18D H 0.490939 0.215558 0.500610 0.097 Uiso 0.225(5) 1 calc R U P B 2
H18E H 0.473001 0.286027 0.478866 0.097 Uiso 0.225(5) 1 calc R U P B 2
H18F H 0.536060 0.268319 0.484329 0.097 Uiso 0.225(5) 1 calc R U P B 2
C19B C 0.500000 0.316(3) 0.182(3) 0.061(4) Uani 0.451(10) 2 d S TU P B 2
C20B C 0.5474(18) 0.356(2) 0.1998(17) 0.061(4) Uani 0.451(10) 1 d . U P B 2
C21B C 0.530(2) 0.413(2) 0.2262(19) 0.060(4) Uani 0.451(10) 1 d . U P B 2
C22B C 0.500000 0.257(2) 0.139(2) 0.062(5) Uani 0.451(10) 2 d S TU P B 2
H22D H 0.462987 0.239638 0.135157 0.094 Uiso 0.225(5) 1 calc R U P B 2
H22E H 0.513196 0.268474 0.096009 0.094 Uiso 0.225(5) 1 calc R U P B 2
H22F H 0.523818 0.223661 0.156847 0.094 Uiso 0.225(5) 1 calc R U P B 2
C23B C 0.6051(14) 0.3358(17) 0.1791(15) 0.065(4) Uani 0.451(10) 1 d . U P B 2
H23D H 0.604165 0.292095 0.162024 0.097 Uiso 0.451(10) 1 calc R U P B 2
H23E H 0.618278 0.365291 0.146104 0.097 Uiso 0.451(10) 1 calc R U P B 2
H23F H 0.629433 0.337386 0.216152 0.097 Uiso 0.451(10) 1 calc R U P B 2
C24B C 0.5609(17) 0.4714(16) 0.2460(17) 0.064(4) Uani 0.451(10) 1 d . U P B 2
H24D H 0.535739 0.503439 0.263142 0.095 Uiso 0.451(10) 1 calc R U P B 2
H24E H 0.587479 0.459768 0.278877 0.095 Uiso 0.451(10) 1 calc R U P B 2
H24F H 0.579860 0.489205 0.208795 0.095 Uiso 0.451(10) 1 calc R U P B 2
C26B C 1.000000 0.565(3) 0.512(4) 0.069(5) Uani 0.52(5) 2 d DS TU P C 2
H26B H 1.000000 0.609620 0.521224 0.083 Uiso 0.52(5) 2 calc R U P C 2
C25B C 1.000000 0.543(4) 0.449(3) 0.069(6) Uani 0.52(5) 2 d DS TU P C 2
H25B H 1.000000 0.573123 0.414918 0.083 Uiso 0.52(5) 2 calc R U P C 2
C27B C 1.000000 0.521(5) 0.563(3) 0.069(6) Uani 0.52(5) 2 d DS TU P C 2
H27B H 1.000000 0.535846 0.605814 0.083 Uiso 0.52(5) 2 calc R U P C 2
C28B C 0.751(2) 0.1899(19) 0.2840(19) 0.085(7) Uani 0.45(3) 1 d D U P D 2
H28B H 0.748850 0.150592 0.306784 0.102 Uiso 0.45(3) 1 calc R U P D 2
C29B C 0.757(3) 0.2459(15) 0.316(2) 0.088(6) Uani 0.45(3) 1 d D U P D 2
H29B H 0.761686 0.246829 0.361308 0.105 Uiso 0.45(3) 1 calc R U P D 2
C30B C 0.754(2) 0.3006(19) 0.2813(19) 0.088(7) Uani 0.45(3) 1 d D U P D 2
H30B H 0.758979 0.340550 0.302417 0.106 Uiso 0.45(3) 1 calc R U P D 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 N3B 2.32(4) . ?
Tb1 N3B 2.32(4) 3_566 ?
Tb1 N1A 2.51(2) 3_566 ?
Tb1 N1A 2.51(2) . ?
Tb1 N3A 2.654(16) . ?
Tb1 N3A 2.654(16) 3_566 ?
Tb1 C7A 2.65(4) . ?
Tb1 C7A 2.65(4) 3_566 ?
Tb1 C5A 2.66(4) . ?
Tb1 C5A 2.66(4) 3_566 ?
Tb1 C3A 2.67(3) . ?
Tb1 C3A 2.67(3) 3_566 ?
Tb2 N2B 2.28(3) 11_655 ?
Tb2 N2B 2.28(3) . ?
Tb2 N2A 2.49(2) 11_655 ?
Tb2 N2A 2.49(2) . ?
Tb2 C20A 2.62(3) . ?
Tb2 C20A 2.62(3) 11_655 ?
Tb2 C19A 2.63(5) . ?
Tb2 C21A 2.69(3) . ?
Tb2 C21A 2.69(3) 11_655 ?
Tb2 C13B 2.69(4) 11_655 ?
Tb2 C13B 2.69(4) . ?
Tb2 C14B 2.71(4) 11_655 ?
N1A C1A 1.34(2) . ?
N1A N3A 1.34(2) . ?
N2A N4A 1.33(2) . ?
N2A C1A 1.34(2) . ?
N3A C2A 1.319(19) . ?
N4A C2A 1.334(19) . ?
C1A H1A 0.9400 . ?
C2A H2A 0.9400 . ?
C3A C7A 1.41(5) . ?
C3A C4A 1.43(5) . ?
C3A C8A 1.49(4) . ?
C4A C5A 1.38(5) . ?
C4A C9A 1.52(5) . ?
C5A C6A 1.38(6) . ?
C5A C10A 1.55(5) . ?
C6A C7A 1.36(4) . ?
C6A C11A 1.45(6) . ?
C7A C12A 1.45(5) . ?
C8A H8A1 0.9700 . ?
C8A H8A2 0.9700 . ?
C8A H8A3 0.9700 . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C9A H9A3 0.9700 . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C10A H10C 0.9700 . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11A H11C 0.9700 . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C12A H12C 0.9700 . ?
C13A C13A 1.46(7) 11_655 ?
C13A C16A 1.48(4) . ?
C13A C14A 1.496(10) . ?
C14A C15A 1.38(4) . ?
C14A C17A 1.48(4) . ?
C15A C18A 1.504(10) . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C16A H16C 0.9700 . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C17A H17C 0.9700 . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C18A H18C 0.9700 . ?
C19A C20A 1.25(5) 11_655 ?
C19A C20A 1.25(5) . ?
C19A C22A 1.62(6) . ?
C20A C21A 1.41(5) . ?
C20A C23A 1.54(5) . ?
C20A C20A 1.98(8) 11_655 ?
C21A C21A 1.37(6) 11_655 ?
C21A C24A 1.54(4) . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C22A H22C 0.9700 . ?
C22A H22A 0.9700 11_655 ?
C22A H22B 0.9700 11_655 ?
C22A H22C 0.9700 11_655 ?
C23A H23A 0.9700 . ?
C23A H23B 0.9700 . ?
C23A H23C 0.9700 . ?
C24A H24A 0.9700 . ?
C24A H24B 0.9700 . ?
C24A H24C 0.9700 . ?
C25A C27A 1.36(10) 9_766 ?
C25A C26A 1.40(7) . ?
C25A H25A 0.9400 . ?
C26A C27A 1.41(10) . ?
C26A H26A 0.9400 . ?
C27A H27A 0.9400 . ?
C28A C29A 1.378(19) 4_655 ?
C28A C29A 1.378(19) . ?
C28A H28A 0.9400 . ?
C29A C30A 1.38(2) . ?
C29A H29A 0.9400 . ?
C30A C31A 1.38(2) . ?
C30A H30A 0.9400 . ?
C31A H31A 0.9400 . ?
N1B C1B 1.32(3) . ?
N1B N2B 1.36(4) . ?
N2B C2B 1.33(5) . ?
N3B C1B 1.30(4) . ?
N3B N4B 1.42(4) . ?
N4B C2B 1.38(4) . ?
C1B H1B 0.9400 . ?
C2B H2B 0.9400 . ?
C3B C8B 1.44(5) . ?
C3B C4B 1.44(5) . ?
C3B C7B 1.51(6) . ?
C4B C5B 1.40(5) . ?
C4B C9B 1.56(5) . ?
C5B C6B 1.42(6) . ?
C5B C10B 1.50(5) . ?
C6B C7B 1.43(5) . ?
C6B C11B 1.55(6) . ?
C7B C12B 1.54(5) . ?
C8B H8B1 0.9700 . ?
C8B H8B2 0.9700 . ?
C8B H8B3 0.9700 . ?
C9B H9B1 0.9700 . ?
C9B H9B2 0.9700 . ?
C9B H9B3 0.9700 . ?
C10B H10D 0.9700 . ?
C10B H10E 0.9700 . ?
C10B H10F 0.9700 . ?
C11B H11D 0.9700 . ?
C11B H11E 0.9700 . ?
C11B H11F 0.9700 . ?
C12B H12D 0.9700 . ?
C12B H12E 0.9700 . ?
C12B H12F 0.9700 . ?
C13B C13B 1.37(7) 11_655 ?
C13B C14B 1.36(5) . ?
C13B C16B 1.48(5) . ?
C14B C15B 1.44(6) . ?
C14B C17B 1.59(5) . ?
C15B C18B 1.39(7) . ?
C16B H16D 0.9700 . ?
C16B H16E 0.9700 . ?
C16B H16F 0.9700 . ?
C17B H17D 0.9700 . ?
C17B H17E 0.9700 . ?
C17B H17F 0.9700 . ?
C18B H18D 0.9700 . ?
C18B H18E 0.9700 . ?
C18B H18F 0.9700 . ?
C19B C20B 1.46(6) . ?
C19B C20B 1.46(6) 11_655 ?
C19B C22B 1.53(8) . ?
C20B C21B 1.37(5) . ?
C20B C23B 1.53(5) . ?
C21B C21B 1.46(10) 11_655 ?
C21B C24B 1.48(5) . ?
C22B H22D 0.9700 . ?
C22B H22E 0.9700 . ?
C22B H22F 0.9700 . ?
C22B H22D 0.9699 11_655 ?
C22B H22E 0.9700 11_655 ?
C22B H22F 0.9701 11_655 ?
C23B H23D 0.9700 . ?
C23B H23E 0.9700 . ?
C23B H23F 0.9700 . ?
C24B H24D 0.9700 . ?
C24B H24E 0.9700 . ?
C24B H24F 0.9700 . ?
C26B C27B 1.38(6) . ?
C26B C25B 1.38(6) . ?
C26B H26B 0.9400 . ?
C25B C27B 1.35(10) 9_766 ?
C25B H25B 0.9400 . ?
C27B H27B 0.9400 . ?
C28B C29B 1.34(3) . ?
C28B C28B 1.41(8) 4_655 ?
C28B H28B 0.9400 . ?
C29B C30B 1.34(4) . ?
C29B H29B 0.9400 . ?
C30B C30B 1.31(7) 4_655 ?
C30B H30B 0.9400 . ?

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
N1A Tb1 N1A 77.3(11) 3_566 . ?
N1A Tb1 N3A 107.3(8) 3_566 . ?
N1A Tb1 N3A 30.0(6) . . ?
N1A Tb1 N3A 30.0(6) 3_566 3_566 ?
N1A Tb1 N3A 107.3(8) . 3_566 ?
N3A Tb1 N3A 137.3(9) . 3_566 ?
N1A Tb1 C7A 129.9(11) 3_566 . ?
N1A Tb1 C7A 101.0(9) . . ?
N3A Tb1 C7A 81.8(9) . . ?
N3A Tb1 C7A 122.1(10) 3_566 . ?
N1A Tb1 C7A 101.0(9) 3_566 3_566 ?
N1A Tb1 C7A 129.9(11) . 3_566 ?
N3A Tb1 C7A 122.1(10) . 3_566 ?
N3A Tb1 C7A 81.8(9) 3_566 3_566 ?
C7A Tb1 C7A 115.7(14) . 3_566 ?
N1A Tb1 C5A 89.9(10) 3_566 . ?
N1A Tb1 C5A 122.8(10) . . ?
N3A Tb1 C5A 122.1(10) . . ?
N3A Tb1 C5A 73.8(10) 3_566 . ?
C7A Tb1 C5A 48.5(14) . . ?
C7A Tb1 C5A 107.1(13) 3_566 . ?
N1A Tb1 C5A 122.8(10) 3_566 3_566 ?
N1A Tb1 C5A 89.9(10) . 3_566 ?
N3A Tb1 C5A 73.8(10) . 3_566 ?
N3A Tb1 C5A 122.1(10) 3_566 3_566 ?
C7A Tb1 C5A 107.1(13) . 3_566 ?
C7A Tb1 C5A 48.5(14) 3_566 3_566 ?
C5A Tb1 C5A 139.5(15) . 3_566 ?
N1A Tb1 C3A 104.0(10) 3_566 . ?
N1A Tb1 C3A 78.7(10) . . ?
N3A Tb1 C3A 71.6(9) . . ?
N3A Tb1 C3A 109.7(9) 3_566 . ?
C7A Tb1 C3A 30.8(10) . . ?
C7A Tb1 C3A 145.9(12) 3_566 . ?
C5A Tb1 C3A 50.5(11) . . ?
C5A Tb1 C3A 128.0(11) 3_566 . ?
N1A Tb1 C3A 78.7(10) 3_566 3_566 ?
N1A Tb1 C3A 104.0(10) . 3_566 ?
N3A Tb1 C3A 109.7(9) . 3_566 ?
N3A Tb1 C3A 71.6(9) 3_566 3_566 ?
C7A Tb1 C3A 145.9(12) . 3_566 ?
C7A Tb1 C3A 30.8(10) 3_566 3_566 ?
C5A Tb1 C3A 128.0(11) . 3_566 ?
C5A Tb1 C3A 50.5(11) 3_566 3_566 ?
C3A Tb1 C3A 176.7(16) . 3_566 ?
N2B Tb2 N2B 91.4(16) 11_655 . ?
N2A Tb2 N2A 74.8(10) 11_655 . ?
N2A Tb2 C20A 112.0(10) 11_655 . ?
N2A Tb2 C20A 85.0(10) . . ?
N2A Tb2 C20A 85.0(10) 11_655 11_655 ?
N2A Tb2 C20A 112.0(10) . 11_655 ?
C20A Tb2 C20A 44.6(17) . 11_655 ?
N2A Tb2 C19A 85.7(10) 11_655 . ?
N2A Tb2 C19A 85.7(10) . . ?
C20A Tb2 C19A 27.6(10) . . ?
C20A Tb2 C19A 27.6(10) 11_655 . ?
N2A Tb2 C21A 132.4(9) 11_655 . ?
N2A Tb2 C21A 111.5(9) . . ?
C20A Tb2 C21A 30.7(10) . . ?
C20A Tb2 C21A 48.1(11) 11_655 . ?
C19A Tb2 C21A 49.8(12) . . ?
N2A Tb2 C21A 111.5(9) 11_655 11_655 ?
N2A Tb2 C21A 132.4(9) . 11_655 ?
C20A Tb2 C21A 48.1(11) . 11_655 ?
C20A Tb2 C21A 30.7(10) 11_655 11_655 ?
C19A Tb2 C21A 49.8(12) . 11_655 ?
C21A Tb2 C21A 29.4(13) . 11_655 ?
N2A Tb2 C13B 111.7(10) 11_655 11_655 ?
N2A Tb2 C13B 132.7(10) . 11_655 ?
C20A Tb2 C13B 128.2(11) . 11_655 ?
C20A Tb2 C13B 115.2(12) 11_655 11_655 ?
C19A Tb2 C13B 140.1(13) . 11_655 ?
C21A Tb2 C13B 97.8(10) . 11_655 ?
C21A Tb2 C13B 90.4(10) 11_655 11_655 ?
N2B Tb2 C13B 129.4(12) 11_655 . ?
N2B Tb2 C13B 105.7(11) . . ?
C13B Tb2 C13B 29.5(15) 11_655 . ?
N2A Tb2 C14B 84.9(11) 11_655 11_655 ?
N2A Tb2 C14B 115.8(11) . 11_655 ?
C20A Tb2 C14B 156.7(12) . 11_655 ?
C20A Tb2 C14B 126.2(12) 11_655 11_655 ?
C19A Tb2 C14B 153.1(10) . 11_655 ?
C21A Tb2 C14B 126.1(11) . 11_655 ?
C21A Tb2 C14B 111.7(12) 11_655 11_655 ?
C1A N1A N3A 115(2) . . ?
C1A N1A Tb1 164(2) . . ?
N3A N1A Tb1 80.9(11) . . ?
N4A N2A C1A 119(2) . . ?
N4A N2A Tb2 84.6(12) . . ?
C1A N2A Tb2 156.2(18) . . ?
C2A N3A N1A 117(2) . . ?
C2A N3A Tb1 174.1(16) . . ?
N1A N3A Tb1 69.1(12) . . ?
N2A N4A C2A 113.0(19) . . ?
N2A N4A Tb2 66.2(12) . . ?
C2A N4A Tb2 179.2(16) . . ?
N2A C1A N1A 126(3) . . ?
N2A C1A H1A 116.9 . . ?
N1A C1A H1A 116.9 . . ?
N3A C2A N4A 130(2) . . ?
N3A C2A H2A 115.2 . . ?
N4A C2A H2A 115.2 . . ?
C7A C3A C4A 103(3) . . ?
C7A C3A C8A 128(3) . . ?
C4A C3A C8A 128(3) . . ?
C7A C3A Tb1 74(2) . . ?
C4A C3A Tb1 75.0(16) . . ?
C8A C3A Tb1 123(2) . . ?
C5A C4A C3A 108(3) . . ?
C5A C4A C9A 129(3) . . ?
C3A C4A C9A 123(3) . . ?
C5A C4A Tb1 74(2) . . ?
C3A C4A Tb1 74.0(16) . . ?
C9A C4A Tb1 119(2) . . ?
C6A C5A C4A 110(4) . . ?
C6A C5A C10A 124(3) . . ?
C4A C5A C10A 125(3) . . ?
C6A C5A Tb1 77(2) . . ?
C4A C5A Tb1 75.9(19) . . ?
C10A C5A Tb1 122(2) . . ?
C7A C6A C5A 106(4) . . ?
C7A C6A C11A 129(4) . . ?
C5A C6A C11A 124(3) . . ?
C7A C6A Tb1 74(2) . . ?
C5A C6A Tb1 74(2) . . ?
C11A C6A Tb1 126(3) . . ?
C6A C7A C3A 112(4) . . ?
C6A C7A C12A 136(4) . . ?
C3A C7A C12A 111(3) . . ?
C6A C7A Tb1 77(2) . . ?
C3A C7A Tb1 75(2) . . ?
C12A C7A Tb1 109(2) . . ?
C3A C8A H8A1 109.5 . . ?
C3A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C3A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C4A C9A H9A1 109.5 . . ?
C4A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C4A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C5A C10A H10A 109.5 . . ?
C5A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C5A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C6A C11A H11A 109.5 . . ?
C6A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C6A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C7A C12A H12A 109.5 . . ?
C7A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C7A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C13A C13A C16A 127.1(17) 11_655 . ?
C13A C13A C14A 104.4(19) 11_655 . ?
C16A C13A C14A 127(3) . . ?
C13A C13A Tb2 74.3(7) 11_655 . ?
C16A C13A Tb2 125.2(19) . . ?
C14A C13A Tb2 74.0(15) . . ?
C15A C14A C17A 127(2) . . ?
C15A C14A C13A 113(3) . . ?
C17A C14A C13A 120(3) . . ?
C15A C14A Tb2 76.3(19) . . ?
C17A C14A Tb2 118.9(19) . . ?
C13A C14A Tb2 74.0(15) . . ?
C14A C15A C14A 106(3) . 11_655 ?
C14A C15A C18A 126.8(15) . . ?
C14A C15A C18A 126.8(15) 11_655 . ?
C14A C15A Tb2 74.2(17) . . ?
C14A C15A Tb2 74.2(17) 11_655 . ?
C18A C15A Tb2 124(2) . . ?
C13A C16A H16A 109.5 . . ?
C13A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C13A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C14A C17A H17A 109.5 . . ?
C14A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C14A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C15A C18A H18A 109.5 . . ?
C15A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C15A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C20A C19A C20A 105(5) 11_655 . ?
C20A C19A C22A 127(2) 11_655 . ?
C20A C19A C22A 127(2) . . ?
C20A C19A Tb2 76(2) 11_655 . ?
C20A C19A Tb2 76(2) . . ?
C22A C19A Tb2 115(3) . . ?
C19A C20A C21A 115(4) . . ?
C19A C20A C23A 121(3) . . ?
C21A C20A C23A 124(3) . . ?
C21A C20A C20A 77(2) . 11_655 ?
C23A C20A C20A 157.1(18) . 11_655 ?
C19A C20A Tb2 77(2) . . ?
C21A C20A Tb2 77.7(18) . . ?
C23A C20A Tb2 122(2) . . ?
C20A C20A Tb2 67.7(9) 11_655 . ?
C21A C21A C20A 103(2) 11_655 . ?
C21A C21A C24A 127.2(16) 11_655 . ?
C20A C21A C24A 129(3) . . ?
C21A C21A Tb2 75.3(6) 11_655 . ?
C20A C21A Tb2 71.6(17) . . ?
C24A C21A Tb2 126.5(19) . . ?
C19A C22A H22A 109.5 . . ?
C19A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C19A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C19A C22A H22A 109.47(3) . 11_655 ?
H22A C22A H22A 141.0 . 11_655 ?
H22B C22A H22A 57.6 . 11_655 ?
H22C C22A H22A 54.9 . 11_655 ?
C19A C22A H22B 109.5(18) . 11_655 ?
H22A C22A H22B 57.7 . 11_655 ?
H22B C22A H22B 54.9 . 11_655 ?
H22C C22A H22B 141.0 . 11_655 ?
H22A C22A H22B 109.5 11_655 11_655 ?
C19A C22A H22C 109.5(18) . 11_655 ?
H22A C22A H22C 54.9 . 11_655 ?
H22B C22A H22C 141.0 . 11_655 ?
H22C C22A H22C 57.7 . 11_655 ?
H22A C22A H22C 109.5 11_655 11_655 ?
H22B C22A H22C 109.5 11_655 11_655 ?
C20A C23A H23A 109.5 . . ?
C20A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C20A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C21A C24A H24A 109.5 . . ?
C21A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C21A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C27A C25A C26A 123(6) 9_766 . ?
C27A C25A H25A 118.4 9_766 . ?
C26A C25A H25A 118.4 . . ?
C27A C26A C25A 116(6) . . ?
C27A C26A H26A 121.8 . . ?
C25A C26A H26A 121.8 . . ?
C26A C27A C25A 120(5) . 9_766 ?
C26A C27A H27A 119.8 . . ?
C25A C27A H27A 119.8 9_766 . ?
C29A C28A C29A 122(5) 4_655 . ?
C29A C28A H28A 118.9 4_655 . ?
C29A C28A H28A 118.9 . . ?
C30A C29A C28A 120(4) . . ?
C30A C29A H29A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C29A C30A C31A 115(4) . . ?
C29A C30A H30A 122.3 . . ?
C31A C30A H30A 122.3 . . ?
C30A C31A C30A 127(5) . 4_655 ?
C30A C31A H31A 116.5 . . ?
C30A C31A H31A 116.5 4_655 . ?
C1B N1B N2B 118(3) . . ?
C2B N2B N1B 117(3) . . ?
C2B N2B Tb2 128(2) . . ?
N1B N2B Tb2 115(3) . . ?
C1B N3B N4B 117(4) . . ?
C1B N3B Tb1 129(3) . . ?
N4B N3B Tb1 114(2) . . ?
C2B N4B N3B 114(3) . . ?
N3B C1B N1B 128(4) . . ?
N3B C1B H1B 116.1 . . ?
N1B C1B H1B 116.1 . . ?
N2B C2B N4B 127(3) . . ?
N2B C2B H2B 116.7 . . ?
N4B C2B H2B 116.7 . . ?
C8B C3B C4B 136(4) . . ?
C8B C3B C7B 118(4) . . ?
C4B C3B C7B 106(4) . . ?
C8B C3B Tb1 124(2) . . ?
C4B C3B Tb1 74(2) . . ?
C7B C3B Tb1 73(2) . . ?
C5B C4B C3B 110(4) . . ?
C5B C4B C9B 132(3) . . ?
C3B C4B C9B 118(3) . . ?
C5B C4B Tb1 76(2) . . ?
C3B C4B Tb1 74.7(19) . . ?
C9B C4B Tb1 123(2) . . ?
C4B C5B C6B 108(4) . . ?
C4B C5B C10B 134(4) . . ?
C6B C5B C10B 117(4) . . ?
C4B C5B Tb1 74(2) . . ?
C6B C5B Tb1 74(3) . . ?
C10B C5B Tb1 121(3) . . ?
C7B C6B C5B 110(5) . . ?
C7B C6B C11B 126(4) . . ?
C5B C6B C11B 122(4) . . ?
C7B C6B Tb1 74(3) . . ?
C5B C6B Tb1 75(3) . . ?
C11B C6B Tb1 127(3) . . ?
C6B C7B C3B 106(4) . . ?
C6B C7B C12B 121(4) . . ?
C3B C7B C12B 131(3) . . ?
C6B C7B Tb1 75(3) . . ?
C3B C7B Tb1 74(2) . . ?
C12B C7B Tb1 127(3) . . ?
C3B C8B H8B1 109.5 . . ?
C3B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C3B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C4B C9B H9B1 109.5 . . ?
C4B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C4B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C5B C10B H10D 109.5 . . ?
C5B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C5B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C6B C11B H11D 109.5 . . ?
C6B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C6B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C7B C12B H12D 109.5 . . ?
C7B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C7B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C13B C13B C14B 111(3) 11_655 . ?
C13B C13B C16B 122(2) 11_655 . ?
C14B C13B C16B 126(4) . . ?
C13B C13B Tb2 75.3(8) 11_655 . ?
C14B C13B Tb2 76(2) . . ?
C16B C13B Tb2 124(2) . . ?
C13B C14B C15B 105(4) . . ?
C13B C14B C17B 122(4) . . ?
C15B C14B C17B 133(4) . . ?
C13B C14B Tb2 75(2) . . ?
C15B C14B Tb2 74(3) . . ?
C17B C14B Tb2 121(2) . . ?
C14B C15B C18B 126(3) . . ?
C14B C15B C18B 126(3) 11_655 . ?
C14B C15B Tb2 75(3) . . ?
C14B C15B Tb2 75(3) 11_655 . ?
C18B C15B Tb2 120(4) . . ?
C13B C16B H16D 109.5 . . ?
C13B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C13B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C14B C17B H17D 109.5 . . ?
C14B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C14B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C15B C18B H18D 109.5 . . ?
C15B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C15B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C20B C19B C22B 127(3) . . ?
C20B C19B C22B 127(3) 11_655 . ?
C20B C19B Tb2 75(3) . . ?
C20B C19B Tb2 75(3) 11_655 . ?
C22B C19B Tb2 128(3) . . ?
C21B C20B C19B 109(4) . . ?
C21B C20B C23B 129(4) . . ?
C19B C20B C23B 121(4) . . ?
C21B C20B Tb2 76(2) . . ?
C19B C20B Tb2 74(2) . . ?
C23B C20B Tb2 124(2) . . ?
C20B C21B C24B 131(4) . . ?
C21B C21B C24B 121(2) 11_655 . ?
C20B C21B Tb2 75(2) . . ?
C21B C21B Tb2 74.4(10) 11_655 . ?
C24B C21B Tb2 122(3) . . ?
C19B C22B H22D 109.5 . . ?
C19B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C19B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C20B C23B H23D 109.5 . . ?
C20B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C20B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C21B C24B H24D 109.5 . . ?
C21B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C21B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C27B C26B C25B 120(6) . . ?
C27B C26B H26B 119.9 . . ?
C25B C26B H26B 119.9 . . ?
C26B C25B H25B 120.2 . . ?
C27B C25B H25B 120.2 9_766 . ?
C26B C27B H27B 119.9 . . ?
C25B C27B H27B 119.9 9_766 . ?
C29B C28B H28B 119.9 . . ?
C28B C28B H28B 119.9 4_655 . ?
C28B C29B C30B 117(4) . . ?
C28B C29B H29B 121.6 . . ?
C30B C29B H29B 121.6 . . ?
C30B C30B C29B 123(3) 4_655 . ?
C30B C30B H30B 118.7 4_655 . ?
C29B C30B H30B 118.7 . . ?



_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_exptl_crystal_preparation       'Magnetic properties'
