# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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_123_sq
_database_code_depnum_ccdc_archive 'CCDC 1845654'
_audit_update_record             
;
2018-06-12 deposited with the CCDC.
2018-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C208 H208 N24 O8 Tb'
_chemical_formula_weight         3330.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2'

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

_cell_length_a                   30.0327(18)
_cell_length_b                   20.961(3)
_cell_length_c                   21.2363(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 135.00
_cell_angle_gamma                90.00
_cell_volume                     9452.8(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    120
_cell_measurement_reflns_used    2454
_cell_measurement_theta_min      2.9403
_cell_measurement_theta_max      68.5628

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3506
_exptl_absorpt_coefficient_mu    2.330
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13147
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0940
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         54.95
_reflns_number_total             9046
_reflns_number_gt                5813
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.,SQUEEZE
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(10)
_refine_ls_number_reflns         9046
_refine_ls_number_parameters     1070
_refine_ls_number_restraints     1215
_refine_ls_R_factor_all          0.1831
_refine_ls_R_factor_gt           0.1484
_refine_ls_wR_factor_ref         0.3816
_refine_ls_wR_factor_gt          0.3524
_refine_ls_goodness_of_fit_ref   1.282
_refine_ls_restrained_S_all      1.222
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 1.0000 0.7087(3) 0.5000 0.0827(6) Uani 1 2 d SU . .
N1 N 0.9332(7) 0.7774(9) 0.4992(9) 0.081(3) Uani 1 1 d U . .
N2 N 0.9081(7) 0.6410(8) 0.3975(9) 0.083(3) Uani 1 1 d U . .
N3 N 1.0116(7) 0.6432(8) 0.4210(9) 0.076(3) Uani 1 1 d U . .
N4 N 0.9357(6) 0.7763(8) 0.3686(9) 0.079(3) Uani 1 1 d U . .
N5 N 0.8415(7) 0.7844(9) 0.3414(9) 0.080(4) Uani 1 1 d U . .
N6 N 0.9051(7) 0.6311(9) 0.2780(10) 0.086(4) Uani 1 1 d U . .
N7 N 0.9994(7) 0.7840(9) 0.6571(9) 0.086(4) Uani 1 1 d U . .
N8 N 0.8731(8) 0.6314(8) 0.4687(11) 0.084(4) Uani 1 1 d U . .
N9 N 0.6489(9) 0.5909(14) 0.0373(12) 0.154(7) Uani 1 1 d DU . .
N10 N 0.6328(9) 0.5891(10) 0.1533(13) 0.152(7) Uani 1 1 d DU . .
N11 N 0.9814(9) 0.5871(10) 0.1124(12) 0.160(7) Uani 1 1 d DU . .
N12 N 1.1130(10) 0.5954(12) 0.2605(14) 0.149(7) Uani 1 1 d DU . .
O1 O 0.6981(5) 0.7928(8) -0.0123(7) 0.088(3) Uani 1 1 d U . .
O2 O 0.7936(5) 0.7785(8) -0.0112(7) 0.090(3) Uani 1 1 d U . .
O3 O 0.6962(5) 0.7778(8) 0.4029(7) 0.090(3) Uani 1 1 d U . .
O4 O 0.7892(5) 0.7925(8) 0.5919(7) 0.092(3) Uani 1 1 d U . .
C1 C 0.9429(8) 0.7807(11) 0.5709(11) 0.075(4) Uani 1 1 d U . .
C2 C 0.8838(8) 0.7869(10) 0.5436(11) 0.077(4) Uani 1 1 d U . .
C3 C 0.8682(8) 0.7906(10) 0.5903(11) 0.080(4) Uani 1 1 d U . .
H3 H 0.8989 0.7937 0.6521 0.096 Uiso 1 1 calc R . .
C4 C 0.8037(8) 0.7895(11) 0.5410(11) 0.084(4) Uani 1 1 d U . .
C5 C 0.7594(8) 0.7795(10) 0.4516(11) 0.078(4) Uani 1 1 d U . .
C6 C 0.7749(8) 0.7809(10) 0.4040(12) 0.083(5) Uani 1 1 d U . .
H6 H 0.7439 0.7792 0.3421 0.100 Uiso 1 1 calc R . .
C7 C 0.8372(8) 0.7847(11) 0.4506(11) 0.084(4) Uani 1 1 d U . .
C8 C 0.8709(8) 0.7810(11) 0.4243(11) 0.074(4) Uani 1 1 d U . .
C9 C 0.8714(9) 0.7825(12) 0.3150(12) 0.078(4) Uani 1 1 d U . .
C10 C 0.8392(8) 0.7879(10) 0.2230(11) 0.077(4) Uani 1 1 d U . .
C11 C 0.7779(8) 0.7894(11) 0.1454(12) 0.084(5) Uani 1 1 d U . .
H11 H 0.7471 0.7894 0.1458 0.101 Uiso 1 1 calc R . .
C12 C 0.7606(8) 0.7907(11) 0.0655(11) 0.085(5) Uani 1 1 d U . .
C13 C 0.8075(8) 0.7819(10) 0.0651(11) 0.080(4) Uani 1 1 d U . .
C14 C 0.8706(8) 0.7813(10) 0.1454(11) 0.080(4) Uani 1 1 d U . .
H14 H 0.9017 0.7788 0.1459 0.096 Uiso 1 1 calc R . .
C15 C 0.8871(8) 0.7845(11) 0.2256(11) 0.078(4) Uani 1 1 d U . .
C16 C 0.9456(9) 0.7820(12) 0.3175(12) 0.082(5) Uani 1 1 d U . .
C17 C 0.9643(9) 0.6342(10) 0.3281(12) 0.077(4) Uani 1 1 d U . .
C18 C 0.9942(10) 0.6207(10) 0.2976(13) 0.084(4) Uani 1 1 d U . .
C19 C 0.9668(11) 0.6089(12) 0.2131(14) 0.103(5) Uani 1 1 d U . .
H19 H 0.9235 0.6042 0.1655 0.123 Uiso 1 1 calc R . .
C20 C 1.0085(12) 0.6043(16) 0.2014(16) 0.125(6) Uani 1 1 d U . .
C21 C 1.0740(12) 0.6025(15) 0.2749(15) 0.118(6) Uani 1 1 d U . .
C22 C 1.0966(10) 0.6149(11) 0.3610(13) 0.092(5) Uani 1 1 d U . .
H22 H 1.1397 0.6174 0.4114 0.111 Uiso 1 1 calc R . .
C23 C 1.0587(10) 0.6223(11) 0.3685(13) 0.091(5) Uani 1 1 d U . .
C24 C 1.0672(9) 0.6303(12) 0.4476(13) 0.083(5) Uani 1 1 d U . .
C25 C 0.8773(9) 0.6334(12) 0.3089(13) 0.085(4) Uani 1 1 d U . .
C26 C 0.8100(9) 0.6237(10) 0.2511(12) 0.086(4) Uani 1 1 d U . .
C27 C 0.7635(9) 0.6133(12) 0.1659(13) 0.099(5) Uani 1 1 d U . .
H27 H 0.7708 0.6117 0.1301 0.119 Uiso 1 1 calc R . .
C28 C 0.7021(10) 0.6045(15) 0.1280(15) 0.123(6) Uani 1 1 d U . .
C29 C 0.6904(11) 0.6034(17) 0.1814(16) 0.137(7) Uani 1 1 d U . .
C30 C 0.7469(10) 0.6099(12) 0.2777(14) 0.107(6) Uani 1 1 d U . .
H30 H 0.7428 0.6059 0.3171 0.128 Uiso 1 1 calc R . .
C31 C 0.8033(9) 0.6214(11) 0.3098(13) 0.088(4) Uani 1 1 d U . .
C32 C 0.8633(9) 0.6334(10) 0.3982(13) 0.075(4) Uani 1 1 d U . .
C33 C 0.6783(8) 0.7330(11) 0.4311(11) 0.085(4) Uani 1 1 d U . .
C34 C 0.6737(9) 0.6700(13) 0.4055(13) 0.094(4) Uani 1 1 d U . .
H34 H 0.6843 0.6583 0.3752 0.112 Uiso 1 1 calc R . .
C35 C 0.6522(9) 0.6256(13) 0.4283(12) 0.098(5) Uani 1 1 d U . .
H35 H 0.6453 0.5836 0.4091 0.117 Uiso 1 1 calc R . .
C36 C 0.6410(8) 0.6428(11) 0.4784(11) 0.083(4) Uani 1 1 d U . .
C37 C 0.6217(9) 0.5948(11) 0.5034(12) 0.090(4) Uani 1 1 d U . .
H37 H 0.6157 0.5525 0.4857 0.107 Uiso 1 1 calc R . .
C38 C 0.6124(9) 0.6162(11) 0.5566(13) 0.092(5) Uani 1 1 d U . .
H38 H 0.6008 0.5856 0.5746 0.110 Uiso 1 1 calc R . .
C39 C 0.6186(10) 0.6756(11) 0.5833(12) 0.088(5) Uani 1 1 d U . .
H39 H 0.6104 0.6862 0.6168 0.106 Uiso 1 1 calc R . .
C40 C 0.6376(7) 0.7210(10) 0.5597(10) 0.077(4) Uani 1 1 d U . .
H40 H 0.6439 0.7624 0.5804 0.093 Uiso 1 1 calc R . .
C41 C 0.6482(6) 0.7081(14) 0.5051(8) 0.073(3) Uani 1 1 d U . .
C42 C 0.6681(8) 0.7512(11) 0.4811(11) 0.081(3) Uani 1 1 d U . .
C43 C 0.6822(9) 0.8197(11) 0.5117(11) 0.082(3) Uani 1 1 d U . .
C44 C 0.7426(9) 0.8372(12) 0.5615(12) 0.090(4) Uani 1 1 d U . .
C45 C 0.7665(11) 0.8993(14) 0.5939(14) 0.112(6) Uani 1 1 d U . .
H45 H 0.8082 0.9103 0.6278 0.135 Uiso 1 1 calc R . .
C46 C 0.7209(11) 0.9431(13) 0.5698(14) 0.106(5) Uani 1 1 d U . .
H46 H 0.7341 0.9843 0.5925 0.127 Uiso 1 1 calc R . .
C47 C 0.6563(5) 0.9283(8) 0.5131(8) 0.094(4) Uani 1 1 d GU . .
C48 C 0.6131(7) 0.9742(6) 0.4889(9) 0.105(5) Uani 1 1 d GU . .
H48 H 0.6262 1.0160 0.5091 0.126 Uiso 1 1 calc R . .
C49 C 0.5503(6) 0.9578(7) 0.4346(9) 0.125(7) Uani 1 1 d GU . .
H49 H 0.5213 0.9885 0.4184 0.150 Uiso 1 1 calc R . .
C50 C 0.5306(4) 0.8954(8) 0.4044(8) 0.099(5) Uani 1 1 d GU . .
H50 H 0.4886 0.8845 0.3680 0.119 Uiso 1 1 calc R . .
C51 C 0.5738(6) 0.8495(6) 0.4286(8) 0.096(5) Uani 1 1 d GU . .
H51 H 0.5607 0.8078 0.4084 0.115 Uiso 1 1 calc R . .
C52 C 0.6367(5) 0.8659(7) 0.4830(8) 0.090(4) Uani 1 1 d GU . .
C53 C 0.6815(8) 0.8369(12) -0.0736(12) 0.092(4) Uani 1 1 d U . .
C54 C 0.6710(11) 0.9008(13) -0.0649(16) 0.111(6) Uani 1 1 d U . .
H54 H 0.6793 0.9125 -0.0152 0.133 Uiso 1 1 calc R . .
C55 C 0.6490(10) 0.9456(13) -0.1281(15) 0.105(5) Uani 1 1 d U . .
H55 H 0.6379 0.9862 -0.1254 0.126 Uiso 1 1 calc R . .
C56 C 0.6432(6) 0.9278(7) -0.2003(7) 0.094(4) Uani 1 1 d GU . .
C57 C 0.6247(7) 0.9740(6) -0.2619(10) 0.101(5) Uani 1 1 d GU . .
H57 H 0.6178 1.0157 -0.2555 0.121 Uiso 1 1 calc R . .
C58 C 0.6165(7) 0.9580(7) -0.3330(9) 0.118(6) Uani 1 1 d GU . .
H58 H 0.6042 0.9889 -0.3742 0.142 Uiso 1 1 calc R . .
C59 C 0.6269(7) 0.8957(7) -0.3426(8) 0.101(5) Uani 1 1 d GU . .
H59 H 0.6214 0.8849 -0.3902 0.121 Uiso 1 1 calc R . .
C60 C 0.6453(6) 0.8494(6) -0.2810(9) 0.095(5) Uani 1 1 d GU . .
H60 H 0.6523 0.8077 -0.2874 0.115 Uiso 1 1 calc R . .
C61 C 0.6535(6) 0.8654(7) -0.2098(7) 0.087(4) Uani 1 1 d GU . .
C62 C 0.6705(8) 0.8195(11) -0.1468(12) 0.084(4) Uani 1 1 d U . .
C63 C 0.6875(9) 0.7521(11) -0.1457(11) 0.079(3) Uani 1 1 d U . .
C64 C 0.6425(7) 0.7081(15) -0.2102(9) 0.081(3) Uani 1 1 d U . .
C65 C 0.5770(8) 0.7207(12) -0.2853(11) 0.087(4) Uani 1 1 d U . .
H65 H 0.5615 0.7614 -0.2929 0.104 Uiso 1 1 calc R . .
C66 C 0.5376(9) 0.6753(11) -0.3447(13) 0.090(5) Uani 1 1 d U . .
H66 H 0.4964 0.6862 -0.3961 0.107 Uiso 1 1 calc R . .
C67 C 0.5563(10) 0.6137(12) -0.3319(13) 0.094(5) Uani 1 1 d U . .
H67 H 0.5265 0.5833 -0.3731 0.113 Uiso 1 1 calc R . .
C68 C 0.6175(9) 0.5938(12) -0.2605(12) 0.090(4) Uani 1 1 d U . .
H68 H 0.6286 0.5511 -0.2538 0.108 Uiso 1 1 calc R . .
C69 C 0.6625(9) 0.6399(12) -0.1984(12) 0.088(4) Uani 1 1 d U . .
C70 C 0.7229(9) 0.6233(13) -0.1238(13) 0.101(5) Uani 1 1 d U . .
H70 H 0.7350 0.5808 -0.1155 0.121 Uiso 1 1 calc R . .
C71 C 0.7676(10) 0.6687(14) -0.0588(15) 0.097(5) Uani 1 1 d U . .
H71 H 0.8086 0.6567 -0.0080 0.116 Uiso 1 1 calc R . .
C72 C 0.7482(9) 0.7329(12) -0.0734(11) 0.091(5) Uani 1 1 d U . .
C78 C 0.5830(10) 0.6432(12) 0.0991(18) 0.212(13) Uani 1 1 d DU . .
H78A H 0.5439 0.6298 0.0795 0.254 Uiso 1 1 calc R . .
H78B H 0.5747 0.6536 0.0470 0.254 Uiso 1 1 calc R . .
C79 C 0.6103(14) 0.7021(12) 0.1613(19) 0.219(12) Uani 1 1 d DU . .
H79A H 0.5833 0.7140 0.1692 0.262 Uiso 1 1 calc R . .
H79B H 0.6520 0.6926 0.2192 0.262 Uiso 1 1 calc R . .
C80 C 0.6546(12) 0.616(2) -0.0254(15) 0.200(11) Uani 1 1 d DU . .
H80A H 0.6708 0.5820 -0.0361 0.240 Uiso 1 1 calc R . .
H80B H 0.6837 0.6512 0.0022 0.240 Uiso 1 1 calc R . .
C81 C 0.5888(13) 0.637(2) -0.1150(17) 0.221(12) Uani 1 1 d DU . .
H81A H 0.5622 0.5996 -0.1429 0.265 Uiso 1 1 calc R . .
H81B H 0.5940 0.6515 -0.1529 0.265 Uiso 1 1 calc R . .
C82 C 0.5515(12) 0.690(2) -0.1168(16) 0.229(14) Uani 1 1 d DU . .
H82A H 0.5417 0.6751 -0.0845 0.275 Uiso 1 1 calc R . .
H82B H 0.5777 0.7276 -0.0867 0.275 Uiso 1 1 calc R . .
C85 C 0.9834(16) 0.6419(13) 0.066(2) 0.191(10) Uani 1 1 d DU . .
H85A H 0.9624 0.6289 0.0061 0.229 Uiso 1 1 calc R . .
H85B H 1.0267 0.6527 0.0989 0.229 Uiso 1 1 calc R . .
C86 C 0.9493(12) 0.7003(12) 0.061(2) 0.233(14) Uani 1 1 d DU . .
H86A H 0.9112 0.7099 -0.0008 0.279 Uiso 1 1 calc R . .
H86B H 0.9380 0.6916 0.0927 0.279 Uiso 1 1 calc R . .
C87 C 0.9119(10) 0.5651(18) 0.0445(17) 0.191(10) Uani 1 1 d DU . .
H87A H 0.8841 0.6018 0.0153 0.230 Uiso 1 1 calc R . .
H87B H 0.9036 0.5416 0.0746 0.230 Uiso 1 1 calc R . .
C90 C 0.6123(17) 0.5273(15) 0.007(2) 0.231(17) Uani 1 1 d DU . .
H90A H 0.5904 0.5149 -0.0534 0.278 Uiso 1 1 calc R . .
H90B H 0.5844 0.5255 0.0150 0.278 Uiso 1 1 calc R . .
C93 C 0.614(3) 0.7573(14) 0.116(3) 0.31(3) Uani 1 1 d DU . .
H93A H 0.5791 0.7544 0.0519 0.377 Uiso 1 1 calc R . .
H93B H 0.6531 0.7551 0.1320 0.377 Uiso 1 1 calc R . .
C94 C 0.6337(12) 0.5643(18) 0.2232(14) 0.193(11) Uani 1 1 d DU . .
H94A H 0.6726 0.5416 0.2704 0.232 Uiso 1 1 calc R . .
H94B H 0.6305 0.5997 0.2493 0.232 Uiso 1 1 calc R . .
C95 C 0.5766(16) 0.519(2) 0.1741(17) 0.253(17) Uani 1 1 d DU . .
H95A H 0.5763 0.4873 0.1405 0.304 Uiso 1 1 calc R . .
H95B H 0.5376 0.5430 0.1330 0.304 Uiso 1 1 calc R . .
C98 C 0.9006(15) 0.522(2) -0.025(2) 0.270(18) Uani 1 1 d DU . .
H98A H 0.9311 0.4873 0.0045 0.324 Uiso 1 1 calc R . .
H98B H 0.9048 0.5464 -0.0594 0.324 Uiso 1 1 calc R . .
C99 C 0.9958(13) 0.7573(14) 0.104(3) 0.31(3) Uani 1 1 d DU . .
H99A H 1.0264 0.7545 0.1682 0.370 Uiso 1 1 calc R . .
H99B H 1.0181 0.7569 0.0863 0.370 Uiso 1 1 calc R . .
C1A C 1.102(2) 0.5262(13) 0.226(3) 0.227(12) Uani 1 1 d DU . .
H1A1 H 1.1401 0.5014 0.2693 0.272 Uiso 1 1 calc R . .
H1A2 H 1.0909 0.5266 0.1707 0.272 Uiso 1 1 calc R . .
C3A C 1.1805(12) 0.621(2) 0.3335(17) 0.206(11) Uani 1 1 d DU . .
H3A1 H 1.2080 0.5890 0.3788 0.247 Uiso 1 1 calc R . .
H3A2 H 1.1813 0.6584 0.3614 0.247 Uiso 1 1 calc R . .
C4A C 1.2026(16) 0.639(2) 0.288(2) 0.246(14) Uani 1 1 d DU . .
H4A1 H 1.1997 0.6012 0.2593 0.295 Uiso 1 1 calc R . .
H4A2 H 1.2466 0.6510 0.3345 0.295 Uiso 1 1 calc R . .
C5A C 1.1662(14) 0.694(3) 0.2185(19) 0.252(15) Uani 1 1 d DU . .
H5A1 H 1.1229 0.6817 0.1668 0.303 Uiso 1 1 calc R . .
H5A2 H 1.1667 0.7325 0.2440 0.303 Uiso 1 1 calc R . .
C6A C 0.610(3) 0.8208(12) 0.150(3) 0.30(3) Uani 1 1 d DU . .
H6A1 H 0.6519 0.8353 0.2014 0.443 Uiso 1 1 calc R . .
H6A2 H 0.5874 0.8139 0.1657 0.443 Uiso 1 1 calc R . .
H6A3 H 0.5888 0.8524 0.1039 0.443 Uiso 1 1 calc R . .
C7A C 0.9567(19) 0.8194(12) 0.071(4) 0.28(2) Uani 1 1 d DU . .
H7A1 H 0.9835 0.8556 0.0912 0.424 Uiso 1 1 calc R . .
H7A2 H 0.9387 0.8216 0.0945 0.424 Uiso 1 1 calc R . .
H7A3 H 0.9236 0.8194 0.0071 0.424 Uiso 1 1 calc R . .
C8A C 1.2041(15) 0.702(4) 0.195(2) 0.26(2) Uani 1 1 d DU . .
H8A1 H 1.2433 0.7225 0.2428 0.395 Uiso 1 1 calc R . .
H8A2 H 1.1803 0.7269 0.1416 0.395 Uiso 1 1 calc R . .
H8A3 H 1.2121 0.6604 0.1847 0.395 Uiso 1 1 calc R . .
C9A C 0.775(3) 0.473(3) 0.204(4) 0.53(6) Uani 1 1 d DU . .
H9A1 H 0.7700 0.4935 0.1583 0.799 Uiso 1 1 calc R . .
H9A2 H 0.8040 0.4384 0.2288 0.799 Uiso 1 1 calc R . .
H9A3 H 0.7911 0.5038 0.2494 0.799 Uiso 1 1 calc R . .
C10A C 0.710(3) 0.448(4) 0.162(4) 0.49(5) Uani 1 1 d DU . .
H10A H 0.7016 0.4582 0.1970 0.589 Uiso 1 1 calc R . .
H10B H 0.7039 0.4031 0.1474 0.589 Uiso 1 1 calc R . .
C11A C 1.0472(16) 0.4951(16) 0.210(2) 0.32(2) Uani 1 1 d DU . .
H11A H 1.0256 0.5272 0.2134 0.388 Uiso 1 1 calc R . .
H11B H 1.0170 0.4751 0.1520 0.388 Uiso 1 1 calc R . .
C12A C 1.078(3) 0.4446(15) 0.285(4) 0.34(2) Uani 1 1 d DU . .
H12A H 1.0510 0.4074 0.2609 0.405 Uiso 1 1 calc R . .
H12B H 1.1182 0.4312 0.3077 0.405 Uiso 1 1 calc R . .
C13A C 1.087(3) 0.476(3) 0.359(3) 0.34(3) Uani 1 1 d DU . .
H13A H 1.0494 0.4708 0.3458 0.512 Uiso 1 1 calc R . .
H13B H 1.0967 0.5200 0.3637 0.512 Uiso 1 1 calc R . .
H13C H 1.1214 0.4549 0.4150 0.512 Uiso 1 1 calc R . .
C14A C 0.4899(12) 0.708(4) -0.2124(18) 0.27(2) Uani 1 1 d DU . .
H14A H 0.4857 0.6825 -0.2541 0.405 Uiso 1 1 calc R . .
H14B H 0.4909 0.7522 -0.2226 0.405 Uiso 1 1 calc R . .
H14C H 0.4548 0.7000 -0.2201 0.405 Uiso 1 1 calc R . .
C2B C 0.5829(19) 0.486(3) 0.245(2) 0.29(2) Uani 1 1 d DU . .
H2B1 H 0.5571 0.4479 0.2212 0.351 Uiso 1 1 calc R . .
H2B2 H 0.5693 0.5147 0.2651 0.351 Uiso 1 1 calc R . .
C3B C 0.654(3) 0.469(4) 0.325(3) 0.52(7) Uani 1 1 d DU . .
H3B1 H 0.6713 0.4569 0.3026 0.780 Uiso 1 1 calc R . .
H3B2 H 0.6572 0.4334 0.3571 0.780 Uiso 1 1 calc R . .
H3B3 H 0.6759 0.5047 0.3637 0.780 Uiso 1 1 calc R . .
C4B C 0.8328(15) 0.495(2) -0.087(2) 0.29(2) Uani 1 1 d DU . .
H4B1 H 0.8281 0.4569 -0.1175 0.350 Uiso 1 1 calc R . .
H4B2 H 0.8022 0.5262 -0.1312 0.350 Uiso 1 1 calc R . .
C6B C 0.823(2) 0.478(4) -0.026(4) 0.35(3) Uani 1 1 d DU . .
H6B1 H 0.8547 0.4986 0.0307 0.529 Uiso 1 1 calc R . .
H6B2 H 0.8256 0.4327 -0.0177 0.529 Uiso 1 1 calc R . .
H6B3 H 0.7820 0.4926 -0.0536 0.529 Uiso 1 1 calc R . .
C7B C 0.676(2) 0.492(3) 0.080(4) 0.45(4) Uani 1 1 d DU . .
H7B1 H 0.7057 0.5272 0.1057 0.545 Uiso 1 1 calc R . .
H7B2 H 0.6797 0.4685 0.0451 0.545 Uiso 1 1 calc R . .


_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 N3 2.377(15) . ?
Tb1 N3 2.377(15) 2_756 ?
Tb1 N2 2.422(15) . ?
Tb1 N2 2.422(15) 2_756 ?
Tb1 N4 2.430(15) 2_756 ?
Tb1 N4 2.430(15) . ?
Tb1 N1 2.459(15) 2_756 ?
Tb1 N1 2.459(15) . ?
N1 C1 1.34(2) . ?
N1 C8 1.35(2) . ?
N2 C32 1.37(2) . ?
N2 C25 1.40(2) . ?
N3 C24 1.36(2) . ?
N3 C17 1.41(2) . ?
N4 C16 1.31(2) . ?
N4 C9 1.39(2) . ?
N5 C8 1.30(2) . ?
N5 C9 1.35(2) . ?
N6 C17 1.27(2) . ?
N6 C25 1.38(2) . ?
N7 C16 1.33(2) 2_756 ?
N7 C1 1.36(2) . ?
N8 C32 1.31(2) . ?
N8 C24 1.37(2) 2_756 ?
N9 C28 1.41(3) . ?
N9 C80 1.546(10) . ?
N9 C90 1.548(10) . ?
N10 C29 1.41(3) . ?
N10 C78 1.553(10) . ?
N10 C94 1.555(10) . ?
N11 C20 1.48(3) . ?
N11 C87 1.547(10) . ?
N11 C85 1.548(10) . ?
N12 C21 1.41(3) . ?
N12 C3A 1.536(10) . ?
N12 C1A 1.551(10) . ?
O1 C12 1.37(2) . ?
O1 C53 1.37(3) . ?
O2 C13 1.36(2) . ?
O2 C72 1.40(2) . ?
O3 C5 1.38(2) . ?
O3 C33 1.41(2) . ?
O4 C44 1.41(2) . ?
O4 C4 1.42(2) . ?
C1 C2 1.43(3) . ?
C2 C3 1.36(2) . ?
C2 C7 1.40(2) . ?
C3 C4 1.41(2) . ?
C4 C5 1.36(2) . ?
C5 C6 1.38(2) . ?
C6 C7 1.37(2) . ?
C7 C8 1.47(3) . ?
C9 C10 1.45(2) . ?
C10 C11 1.35(2) . ?
C10 C15 1.40(2) . ?
C11 C12 1.38(3) . ?
C12 C13 1.43(3) . ?
C13 C14 1.39(2) . ?
C14 C15 1.40(2) . ?
C15 C16 1.43(2) . ?
C16 N7 1.33(2) 2_756 ?
C17 C18 1.46(3) . ?
C18 C19 1.37(3) . ?
C18 C23 1.38(3) . ?
C19 C20 1.44(3) . ?
C20 C21 1.40(3) . ?
C21 C22 1.45(3) . ?
C22 C23 1.27(3) . ?
C23 C24 1.52(3) . ?
C24 N8 1.37(2) 2_756 ?
C25 C26 1.46(3) . ?
C26 C27 1.30(3) . ?
C26 C31 1.40(3) . ?
C27 C28 1.41(3) . ?
C28 C29 1.40(3) . ?
C29 C30 1.47(3) . ?
C30 C31 1.33(3) . ?
C31 C32 1.43(3) . ?
C33 C42 1.35(3) . ?
C33 C34 1.40(3) . ?
C34 C35 1.40(3) . ?
C35 C36 1.37(3) . ?
C36 C37 1.44(3) . ?
C36 C41 1.44(3) . ?
C37 C38 1.42(3) . ?
C38 C39 1.32(3) . ?
C39 C40 1.37(3) . ?
C40 C41 1.43(2) . ?
C41 C42 1.36(3) . ?
C42 C43 1.51(3) . ?
C43 C44 1.35(3) . ?
C43 C52 1.41(2) . ?
C44 C45 1.41(3) . ?
C45 C46 1.41(3) . ?
C46 C47 1.42(2) . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C53 C62 1.39(3) . ?
C53 C54 1.42(3) . ?
C54 C55 1.36(3) . ?
C55 C56 1.46(2) . ?
C56 C57 1.3900 . ?
C56 C61 1.3900 . ?
C57 C58 1.3900 . ?
C58 C59 1.3900 . ?
C59 C60 1.3900 . ?
C60 C61 1.3900 . ?
C61 C62 1.42(2) . ?
C62 C63 1.50(3) . ?
C63 C72 1.37(3) . ?
C63 C64 1.39(3) . ?
C64 C65 1.43(2) . ?
C64 C69 1.50(3) . ?
C65 C66 1.34(3) . ?
C66 C67 1.36(3) . ?
C67 C68 1.38(3) . ?
C68 C69 1.41(3) . ?
C69 C70 1.36(3) . ?
C70 C71 1.41(3) . ?
C71 C72 1.41(3) . ?
C78 C79 1.553(10) . ?
C79 C93 1.552(10) . ?
C80 C81 1.553(10) . ?
C81 C82 1.554(10) . ?
C82 C14A 1.541(10) . ?
C85 C86 1.552(10) . ?
C86 C99 1.551(10) . ?
C87 C98 1.553(10) . ?
C90 C7B 1.550(10) . ?
C93 C6A 1.553(10) . ?
C94 C95 1.549(10) . ?
C95 C2B 1.550(10) . ?
C98 C4B 1.555(10) . ?
C99 C7A 1.548(10) . ?
C1A C11A 1.565(10) . ?
C3A C4A 1.550(10) . ?
C4A C5A 1.553(10) . ?
C5A C8A 1.548(10) . ?
C9A C10A 1.552(10) . ?
C10A C7B 1.554(10) . ?
C11A C12A 1.551(10) . ?
C12A C13A 1.548(10) . ?
C2B C3B 1.555(10) . ?
C4B C6B 1.561(10) . ?

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
N3 Tb1 N3 109.4(7) . 2_756 ?
N3 Tb1 N2 70.8(5) . . ?
N3 Tb1 N2 69.7(5) 2_756 . ?
N3 Tb1 N2 69.7(5) . 2_756 ?
N3 Tb1 N2 70.8(5) 2_756 2_756 ?
N2 Tb1 N2 108.3(8) . 2_756 ?
N3 Tb1 N4 138.9(5) . 2_756 ?
N3 Tb1 N4 85.4(5) 2_756 2_756 ?
N2 Tb1 N4 148.0(5) . 2_756 ?
N2 Tb1 N4 80.5(5) 2_756 2_756 ?
N3 Tb1 N4 85.4(5) . . ?
N3 Tb1 N4 138.9(5) 2_756 . ?
N2 Tb1 N4 80.5(5) . . ?
N2 Tb1 N4 148.0(5) 2_756 . ?
N4 Tb1 N4 108.6(7) 2_756 . ?
N3 Tb1 N1 79.5(5) . 2_756 ?
N3 Tb1 N1 149.2(4) 2_756 2_756 ?
N2 Tb1 N1 139.0(5) . 2_756 ?
N2 Tb1 N1 86.1(5) 2_756 2_756 ?
N4 Tb1 N1 70.7(5) 2_756 2_756 ?
N4 Tb1 N1 69.4(5) . 2_756 ?
N3 Tb1 N1 149.2(4) . . ?
N3 Tb1 N1 79.5(5) 2_756 . ?
N2 Tb1 N1 86.1(5) . . ?
N2 Tb1 N1 139.0(5) 2_756 . ?
N4 Tb1 N1 69.4(5) 2_756 . ?
N4 Tb1 N1 70.7(5) . . ?
N1 Tb1 N1 108.3(8) 2_756 . ?
C1 N1 C8 110.0(15) . . ?
C1 N1 Tb1 120.3(12) . . ?
C8 N1 Tb1 119.0(12) . . ?
C32 N2 C25 106.3(15) . . ?
C32 N2 Tb1 124.3(12) . . ?
C25 N2 Tb1 121.7(13) . . ?
C24 N3 C17 106.4(15) . . ?
C24 N3 Tb1 124.9(12) . . ?
C17 N3 Tb1 124.1(12) . . ?
C16 N4 C9 108.0(14) . . ?
C16 N4 Tb1 122.7(13) . . ?
C9 N4 Tb1 120.6(12) . . ?
C8 N5 C9 122.9(16) . . ?
C17 N6 C25 123.9(17) . . ?
C16 N7 C1 123.9(16) 2_756 . ?
C32 N8 C24 121.0(18) . 2_756 ?
C28 N9 C80 113.6(19) . . ?
C28 N9 C90 122(2) . . ?
C80 N9 C90 114(3) . . ?
C29 N10 C78 114(2) . . ?
C29 N10 C94 118.7(18) . . ?
C78 N10 C94 108(3) . . ?
C20 N11 C87 115.1(17) . . ?
C20 N11 C85 113.8(19) . . ?
C87 N11 C85 105(2) . . ?
C21 N12 C3A 116.7(19) . . ?
C21 N12 C1A 105(2) . . ?
C3A N12 C1A 120(3) . . ?
C12 O1 C53 115.8(15) . . ?
C13 O2 C72 115.7(15) . . ?
C5 O3 C33 115.9(14) . . ?
C44 O4 C4 114.9(15) . . ?
N1 C1 N7 126.5(17) . . ?
N1 C1 C2 109.6(14) . . ?
N7 C1 C2 123.5(16) . . ?
C3 C2 C7 120.9(17) . . ?
C3 C2 C1 132.4(16) . . ?
C7 C2 C1 106.6(16) . . ?
C2 C3 C4 117.3(16) . . ?
C5 C4 C3 120.8(16) . . ?
C5 C4 O4 123.1(16) . . ?
C3 C4 O4 115.7(14) . . ?
C4 C5 C6 121.2(17) . . ?
C4 C5 O3 121.3(15) . . ?
C6 C5 O3 116.7(14) . . ?
C7 C6 C5 117.9(16) . . ?
C6 C7 C2 121.1(17) . . ?
C6 C7 C8 133.0(16) . . ?
C2 C7 C8 105.6(15) . . ?
N5 C8 N1 130.4(17) . . ?
N5 C8 C7 121.5(16) . . ?
N1 C8 C7 108.0(15) . . ?
N5 C9 N4 127.5(16) . . ?
N5 C9 C10 123.4(16) . . ?
N4 C9 C10 109.1(15) . . ?
C11 C10 C15 121.8(17) . . ?
C11 C10 C9 133.1(17) . . ?
C15 C10 C9 104.7(15) . . ?
C10 C11 C12 120.3(18) . . ?
O1 C12 C11 119.3(16) . . ?
O1 C12 C13 120.9(15) . . ?
C11 C12 C13 119.3(15) . . ?
O2 C13 C14 117.9(16) . . ?
O2 C13 C12 122.7(14) . . ?
C14 C13 C12 119.2(16) . . ?
C13 C14 C15 119.8(17) . . ?
C14 C15 C10 119.0(15) . . ?
C14 C15 C16 134.0(17) . . ?
C10 C15 C16 106.9(16) . . ?
N4 C16 N7 127.5(16) . 2_756 ?
N4 C16 C15 110.7(17) . . ?
N7 C16 C15 121.8(16) 2_756 . ?
N6 C17 N3 127.4(18) . . ?
N6 C17 C18 123.6(18) . . ?
N3 C17 C18 108.7(16) . . ?
C19 C18 C23 120.9(19) . . ?
C19 C18 C17 129(2) . . ?
C23 C18 C17 110.0(17) . . ?
C18 C19 C20 117(2) . . ?
C21 C20 C19 121(2) . . ?
C21 C20 N11 119(2) . . ?
C19 C20 N11 118(2) . . ?
C20 C21 N12 119(2) . . ?
C20 C21 C22 116(2) . . ?
N12 C21 C22 125(2) . . ?
C23 C22 C21 121(2) . . ?
C22 C23 C18 124(2) . . ?
C22 C23 C24 134(2) . . ?
C18 C23 C24 102.6(17) . . ?
N3 C24 N8 129.4(18) . 2_756 ?
N3 C24 C23 111.4(16) . . ?
N8 C24 C23 118.7(18) 2_756 . ?
N6 C25 N2 126.6(17) . . ?
N6 C25 C26 122.6(18) . . ?
N2 C25 C26 110.7(17) . . ?
C27 C26 C31 123(2) . . ?
C27 C26 C25 133(2) . . ?
C31 C26 C25 104.0(17) . . ?
C26 C27 C28 120(2) . . ?
C29 C28 C27 121(2) . . ?
C29 C28 N9 114(2) . . ?
C27 C28 N9 125(2) . . ?
C28 C29 N10 127(2) . . ?
C28 C29 C30 115(2) . . ?
N10 C29 C30 118(2) . . ?
C31 C30 C29 122(2) . . ?
C30 C31 C26 119.0(19) . . ?
C30 C31 C32 132(2) . . ?
C26 C31 C32 108.7(18) . . ?
N8 C32 N2 126.3(18) . . ?
N8 C32 C31 123.4(19) . . ?
N2 C32 C31 110.1(17) . . ?
C42 C33 C34 123.9(19) . . ?
C42 C33 O3 121(2) . . ?
C34 C33 O3 115.2(18) . . ?
C33 C34 C35 116(2) . . ?
C36 C35 C34 121(2) . . ?
C35 C36 C37 119(2) . . ?
C35 C36 C41 120(2) . . ?
C37 C36 C41 120.6(18) . . ?
C38 C37 C36 116(2) . . ?
C39 C38 C37 126(2) . . ?
C38 C39 C40 117.7(19) . . ?
C39 C40 C41 124(2) . . ?
C42 C41 C40 126(2) . . ?
C42 C41 C36 117.8(17) . . ?
C40 C41 C36 116(2) . . ?
C33 C42 C41 121(2) . . ?
C33 C42 C43 117.2(18) . . ?
C41 C42 C43 122.2(18) . . ?
C44 C43 C52 120(2) . . ?
C44 C43 C42 114.1(19) . . ?
C52 C43 C42 125.1(15) . . ?
C43 C44 O4 122(2) . . ?
C43 C44 C45 125(2) . . ?
O4 C44 C45 113.2(18) . . ?
C44 C45 C46 113(2) . . ?
C45 C46 C47 124(2) . . ?
C48 C47 C52 120.0 . . ?
C48 C47 C46 121.5(14) . . ?
C52 C47 C46 118.5(14) . . ?
C47 C48 C49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C51 C50 C49 120.0 . . ?
C52 C51 C50 120.0 . . ?
C51 C52 C47 120.0 . . ?
C51 C52 C43 121.3(12) . . ?
C47 C52 C43 118.7(12) . . ?
O1 C53 C62 122(2) . . ?
O1 C53 C54 118.5(18) . . ?
C62 C53 C54 120(2) . . ?
C55 C54 C53 121(2) . . ?
C54 C55 C56 118(2) . . ?
C57 C56 C61 120.0 . . ?
C57 C56 C55 118.7(14) . . ?
C61 C56 C55 121.3(14) . . ?
C58 C57 C56 120.0 . . ?
C57 C58 C59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C59 C60 C61 120.0 . . ?
C60 C61 C56 120.0 . . ?
C60 C61 C62 122.0(12) . . ?
C56 C61 C62 118.0(12) . . ?
C53 C62 C61 121(2) . . ?
C53 C62 C63 114.9(18) . . ?
C61 C62 C63 123.2(15) . . ?
C72 C63 C64 120(2) . . ?
C72 C63 C62 117.5(18) . . ?
C64 C63 C62 121.9(18) . . ?
C63 C64 C65 126(3) . . ?
C63 C64 C69 118.1(17) . . ?
C65 C64 C69 116(2) . . ?
C66 C65 C64 122(2) . . ?
C65 C66 C67 121.6(19) . . ?
C66 C67 C68 123(2) . . ?
C67 C68 C69 118(2) . . ?
C70 C69 C68 121(2) . . ?
C70 C69 C64 119(2) . . ?
C68 C69 C64 119.4(18) . . ?
C69 C70 C71 122(2) . . ?
C72 C71 C70 118(2) . . ?
C63 C72 O2 119(2) . . ?
C63 C72 C71 123(2) . . ?
O2 C72 C71 117.8(19) . . ?
N10 C78 C79 107.3(9) . . ?
C93 C79 C78 107.1(9) . . ?
N9 C80 C81 110(2) . . ?
C80 C81 C82 120(3) . . ?
C14A C82 C81 112(3) . . ?
N11 C85 C86 107.8(9) . . ?
C99 C86 C85 107.0(9) . . ?
N11 C87 C98 107.7(9) . . ?
N9 C90 C7B 89(3) . . ?
C79 C93 C6A 107.1(9) . . ?
C95 C94 N10 107.4(9) . . ?
C94 C95 C2B 107.6(9) . . ?
C87 C98 C4B 107.0(9) . . ?
C7A C99 C86 107.6(9) . . ?
N12 C1A C11A 109.5(9) . . ?
N12 C3A C4A 107(2) . . ?
C3A C4A C5A 117(3) . . ?
C8A C5A C4A 102(3) . . ?
C9A C10A C7B 90(3) . . ?
C12A C11A C1A 106.7(8) . . ?
C13A C12A C11A 107.7(8) . . ?
C95 C2B C3B 107.1(9) . . ?
C98 C4B C6B 106.6(9) . . ?
C90 C7B C10A 141(6) . . ?

_diffrn_measured_fraction_theta_max 0.922
_diffrn_reflns_theta_full        54.95
_diffrn_measured_fraction_theta_full 0.922
_refine_diff_density_max         1.674
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.160
