# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Nanoring-1
_database_code_depnum_ccdc_archive 'CCDC 2079048'
loop_
_audit_author_name
_audit_author_address
'Xiaoping Yang'
;Wenzhou University
China
;
_audit_update_record             
;
2021-08-26 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        cluster-1
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C272 H264 Cd8 N16 O68 Tb4'
_chemical_formula_weight         6379.87

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           TETRAGONAL
_symmetry_space_group_name_H-M   P4nc

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

_cell_length_a                   29.8693(16)
_cell_length_b                   29.8693(16)
_cell_length_c                   21.918(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     19555(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(1)
_cell_measurement_reflns_used    29911
_cell_measurement_theta_min      1.2780
_cell_measurement_theta_max      30.6522

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6392
_exptl_absorpt_coefficient_mu    1.195
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7806
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
'DENZO and Scalepack (Otwinoski and Minor, 1997)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      190(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 13.6612
_diffrn_reflns_number            16908
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.3119
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       1
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         25.00
_reflns_number_total             16908
_reflns_number_gt                9231
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_reduction        
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_structure_solution    
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_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. 

 Restraints: ISOR was applied to all non-hydrogen atoms to allow their Uij 
 components approximate to isotropic behavior.

 Some uncoordinated solvent molecules such as EtOH, EtOEt and H2O molecules 
 were found to be badly disordered. Attempts to model the disorder were 
 unsatisfactory. The contributions to the scattering factors due to these 
 solvent molecules were removed by use of the utility SQUEEZE (Sluis and 
 Spek, 1990) in PLATON98 (Spek, 1998). PLATON98 was used as incorporated 
 in WinGX (Farrugia, 1999).,SQUEEZE
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.004 -0.003 0.083 3957 2003 ' '
2 -0.068 0.497 0.603 3957 2003 ' '
_platon_squeeze_details          
;
;

_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)+(0.1411P)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    constr
_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   0.00
_refine_ls_number_reflns         16908
_refine_ls_number_parameters     805
_refine_ls_number_restraints     561
_refine_ls_R_factor_all          0.2175
_refine_ls_R_factor_gt           0.0980
_refine_ls_wR_factor_ref         0.2272
_refine_ls_wR_factor_gt          0.1740
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_restrained_S_all      0.927
_refine_ls_shift/su_max          0.001
_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 0.77964(5) 0.51314(5) 0.62136(9) 0.0998(6) Uani 1 1 d U . .
Cd1 Cd 0.78349(6) 0.40253(7) 0.54428(9) 0.0806(7) Uani 1 1 d DU . .
Cd2 Cd 0.77237(7) 0.62304(7) 0.70003(10) 0.0839(7) Uani 1 1 d U . .
N1 N 0.8464(7) 0.3640(7) 0.5872(12) 0.081(7) Uani 1 1 d U . .
N2 N 0.8269(7) 0.6659(7) 0.6635(11) 0.073(6) Uani 1 1 d U . .
N3 N 0.7749(7) 0.6176(7) 0.8011(10) 0.077(7) Uani 1 1 d U . .
N4 N 0.7889(7) 0.4026(8) 0.4380(11) 0.075(6) Uani 1 1 d U . .
O1 O 0.7579(6) 0.4682(7) 0.7324(9) 0.097(6) Uani 1 1 d U . .
O2 O 0.7925(5) 0.4354(6) 0.6412(8) 0.087(6) Uani 1 1 d U . .
O3 O 0.8708(8) 0.2752(7) 0.5703(12) 0.141(8) Uani 1 1 d DU . .
O4 O 0.7652(8) 0.1564(8) 0.6666(11) 0.140(8) Uani 1 1 d DU . .
O5 O 0.7844(6) 0.5900(6) 0.6055(10) 0.106(6) Uani 1 1 d U . .
O6 O 0.7535(6) 0.5569(6) 0.5127(8) 0.090(6) Uani 1 1 d U . .
O7 O 0.8601(6) 0.4924(7) 0.6812(10) 0.105(6) Uani 1 1 d U . .
O8 O 0.8067(5) 0.5565(5) 0.7131(7) 0.066(5) Uani 1 1 d U . .
O9 O 0.7416(6) 0.6925(6) 0.7475(8) 0.084(5) Uani 1 1 d U . .
O10 O 0.6738(6) 0.7639(6) 0.5005(9) 0.090(6) Uani 1 1 d U . .
O11 O 0.8110(7) 0.4730(6) 0.5320(9) 0.102(6) Uani 1 1 d U . .
O12 O 0.8557(6) 0.5409(6) 0.5604(9) 0.103(6) Uani 1 1 d U . .
O13 O 0.7101(7) 0.4031(8) 0.5602(11) 0.128(7) Uani 1 1 d U . .
O14 O 0.7207(7) 0.4730(6) 0.5757(9) 0.097(6) Uani 1 1 d U . .
O15 O 0.7174(7) 0.5440(7) 0.6675(9) 0.112(7) Uani 1 1 d U . .
O16 O 0.6954(10) 0.6144(11) 0.6819(14) 0.181(11) Uani 1 1 d U . .
O17 O 0.937(2) 0.5045(18) 0.208(3) 0.370 Uiso 1 1 d . . .
C1 C 0.7378(11) 0.4912(11) 0.7866(16) 0.123(11) Uani 1 1 d U . .
H1A H 0.7350 0.4703 0.8196 0.185 Uiso 1 1 calc R . .
H1B H 0.7088 0.5026 0.7760 0.185 Uiso 1 1 calc R . .
H1C H 0.7568 0.5155 0.7989 0.185 Uiso 1 1 calc R . .
C2 C 0.7798(9) 0.4269(9) 0.7445(12) 0.080(8) Uani 1 1 d DU . .
C3 C 0.7892(9) 0.4040(10) 0.7967(13) 0.087(9) Uani 1 1 d DU . .
H3A H 0.7773 0.4147 0.8332 0.104 Uiso 1 1 calc R . .
C4 C 0.8143(9) 0.3673(9) 0.7984(13) 0.089(9) Uani 1 1 d DU . .
H4A H 0.8177 0.3518 0.8349 0.106 Uiso 1 1 calc R . .
C5 C 0.8351(10) 0.3520(10) 0.7466(14) 0.108(10) Uani 1 1 d DU . .
H5A H 0.8542 0.3275 0.7495 0.130 Uiso 1 1 calc R . .
C6 C 0.8287(8) 0.3722(8) 0.6891(13) 0.069(7) Uani 1 1 d DU . .
C7 C 0.7994(9) 0.4071(9) 0.6923(14) 0.087(9) Uani 1 1 d DU . .
C8 C 0.8501(10) 0.3521(11) 0.6439(17) 0.103(11) Uani 1 1 d U . .
H8A H 0.8689 0.3282 0.6533 0.124 Uiso 1 1 calc R . .
C9 C 0.8760(8) 0.3462(9) 0.5419(14) 0.074(7) Uani 1 1 d U . .
C10 C 0.8972(11) 0.3757(12) 0.5063(16) 0.117(11) Uani 1 1 d U . .
H10B H 0.8882 0.4054 0.5094 0.141 Uiso 1 1 calc R . .
C11 C 0.9290(12) 0.3673(11) 0.4682(16) 0.120(11) Uani 1 1 d DU . .
H11A H 0.9469 0.3896 0.4516 0.144 Uiso 1 1 calc R . .
C12 C 0.9344(9) 0.3226(10) 0.4539(14) 0.101(10) Uani 1 1 d DU . .
H12A H 0.9509 0.3160 0.4191 0.121 Uiso 1 1 calc R . .
C13 C 0.9174(10) 0.2866(11) 0.4869(15) 0.124(12) Uani 1 1 d DU . .
H13A H 0.9247 0.2565 0.4830 0.149 Uiso 1 1 calc R . .
C14 C 0.8860(10) 0.3065(12) 0.5283(15) 0.096(10) Uani 1 1 d U . .
C15 C 0.8424(13) 0.2389(13) 0.5415(16) 0.245 Uiso 1 1 d D . .
H15A H 0.8107 0.2459 0.5429 0.295 Uiso 1 1 calc R . .
H15B H 0.8513 0.2326 0.4998 0.295 Uiso 1 1 calc R . .
C16 C 0.8547(12) 0.2011(10) 0.585(2) 0.201 Uiso 1 1 d D . .
H16A H 0.8570 0.1742 0.5602 0.242 Uiso 1 1 calc R . .
H16B H 0.8845 0.2075 0.5999 0.242 Uiso 1 1 calc R . .
C17 C 0.8257(15) 0.1895(13) 0.6404(18) 0.21(2) Uani 1 1 d DU . .
H17A H 0.7970 0.2038 0.6337 0.258 Uiso 1 1 calc R . .
H17B H 0.8393 0.2045 0.6749 0.258 Uiso 1 1 calc R . .
C18 C 0.8154(10) 0.1420(12) 0.6615(18) 0.180(18) Uani 1 1 d DU . .
H18A H 0.8291 0.1341 0.7002 0.216 Uiso 1 1 calc R . .
H18B H 0.8210 0.1192 0.6309 0.216 Uiso 1 1 calc R . .
C19 C 0.7327(10) 0.1344(9) 0.7105(14) 0.106(10) Uani 1 1 d DU . .
C20 C 0.7537(10) 0.1059(10) 0.7570(13) 0.110(11) Uani 1 1 d DU . .
H20A H 0.7845 0.1061 0.7630 0.132 Uiso 1 1 calc R . .
C21 C 0.7287(10) 0.0814(10) 0.7884(15) 0.094(9) Uani 1 1 d U . .
H21A H 0.7403 0.0586 0.8126 0.112 Uiso 1 1 calc R . .
C22 C 0.6838(11) 0.0894(9) 0.7855(13) 0.099(10) Uani 1 1 d DU . .
H22A H 0.6657 0.0728 0.8115 0.119 Uiso 1 1 calc R . .
C23 C 0.6612(11) 0.1220(9) 0.7448(14) 0.110(10) Uani 1 1 d DU . .
H23A H 0.6304 0.1266 0.7463 0.132 Uiso 1 1 calc R . .
C24 C 0.6891(9) 0.1460(8) 0.7031(14) 0.073(7) Uani 1 1 d U . .
C25 C 0.8351(9) 0.6759(9) 0.6059(15) 0.096(9) Uani 1 1 d U . .
H25A H 0.8581 0.6961 0.5980 0.115 Uiso 1 1 calc R . .
C26 C 0.8107(8) 0.6576(8) 0.5530(12) 0.065(7) Uani 1 1 d U . .
C27 C 0.8164(9) 0.6814(10) 0.4973(13) 0.082(8) Uani 1 1 d U . .
H27A H 0.8301 0.7093 0.4939 0.098 Uiso 1 1 calc R . .
C28 C 0.8001(10) 0.6595(11) 0.4527(16) 0.105(10) Uani 1 1 d U . .
H28A H 0.8012 0.6747 0.4157 0.126 Uiso 1 1 calc R . .
C29 C 0.7825(9) 0.6201(10) 0.4490(16) 0.090(10) Uani 1 1 d U . .
H29A H 0.7751 0.6083 0.4110 0.108 Uiso 1 1 calc R . .
C30 C 0.7751(10) 0.5975(10) 0.4972(14) 0.092(9) Uani 1 1 d DU . .
C31 C 0.7885(9) 0.6204(9) 0.5541(13) 0.083(9) Uani 1 1 d DU . .
C32 C 0.7358(10) 0.5361(10) 0.4534(15) 0.114(11) Uani 1 1 d U . .
H32A H 0.7262 0.5594 0.4263 0.171 Uiso 1 1 calc R . .
H32B H 0.7110 0.5168 0.4626 0.171 Uiso 1 1 calc R . .
H32C H 0.7592 0.5190 0.4344 0.171 Uiso 1 1 calc R . .
C33 C 0.9006(9) 0.4668(9) 0.6556(13) 0.096(9) Uani 1 1 d U . .
H33A H 0.9271 0.4846 0.6602 0.145 Uiso 1 1 calc R . .
H33B H 0.8958 0.4605 0.6131 0.145 Uiso 1 1 calc R . .
H33C H 0.9041 0.4392 0.6775 0.145 Uiso 1 1 calc R . .
C34 C 0.8653(11) 0.5091(10) 0.7374(16) 0.097(10) Uani 1 1 d U . .
C35 C 0.9009(9) 0.4944(9) 0.7803(15) 0.093(9) Uani 1 1 d U . .
H35A H 0.9236 0.4749 0.7690 0.112 Uiso 1 1 calc R . .
C36 C 0.8974(10) 0.5120(11) 0.8383(16) 0.099(10) Uani 1 1 d U . .
H36A H 0.9160 0.5011 0.8688 0.119 Uiso 1 1 calc R . .
C37 C 0.8692(10) 0.5430(10) 0.8514(14) 0.098(10) Uani 1 1 d U . .
H37A H 0.8708 0.5536 0.8912 0.118 Uiso 1 1 calc R . .
C38 C 0.8341(8) 0.5649(8) 0.8125(11) 0.060(7) Uani 1 1 d U . .
C39 C 0.8340(8) 0.5426(8) 0.7558(13) 0.069(7) Uani 1 1 d U . .
C40 C 0.8083(9) 0.5949(9) 0.8359(15) 0.092(9) Uani 1 1 d DU . .
H40A H 0.8117 0.6021 0.8769 0.110 Uiso 1 1 calc R . .
C41 C 0.7443(9) 0.6484(10) 0.8350(14) 0.084(8) Uani 1 1 d U . .
C42 C 0.7289(10) 0.6363(13) 0.8958(18) 0.142(14) Uani 1 1 d DU . .
H42A H 0.7352 0.6099 0.9167 0.170 Uiso 1 1 calc R . .
C43 C 0.7027(9) 0.6723(10) 0.9169(14) 0.092(9) Uani 1 1 d U . .
H43A H 0.6942 0.6699 0.9576 0.110 Uiso 1 1 calc R . .
C44 C 0.6887(11) 0.7068(12) 0.8912(16) 0.129(13) Uani 1 1 d DU . .
H44A H 0.6738 0.7277 0.9152 0.155 Uiso 1 1 calc R . .
C45 C 0.6932(12) 0.7155(12) 0.835(2) 0.148(14) Uani 1 1 d DU . .
H45A H 0.6771 0.7376 0.8145 0.178 Uiso 1 1 calc R . .
C46 C 0.7270(9) 0.6865(9) 0.8060(13) 0.088(9) Uani 1 1 d DU . .
C47 C 0.7147(8) 0.7229(8) 0.7104(11) 0.074(8) Uani 1 1 d DU . .
H47A H 0.7194 0.7535 0.7241 0.089 Uiso 1 1 calc R . .
H47B H 0.6832 0.7159 0.7156 0.089 Uiso 1 1 calc R . .
C48 C 0.7275(10) 0.7190(10) 0.6405(12) 0.114(11) Uani 1 1 d DU . .
H48A H 0.7568 0.7320 0.6336 0.137 Uiso 1 1 calc R . .
H48B H 0.7284 0.6878 0.6284 0.137 Uiso 1 1 calc R . .
C49 C 0.6933(8) 0.7434(8) 0.6042(10) 0.074(8) Uani 1 1 d DU . .
H49A H 0.6935 0.7747 0.6156 0.089 Uiso 1 1 calc R . .
H49B H 0.6639 0.7315 0.6137 0.089 Uiso 1 1 calc R . .
C50 C 0.7013(9) 0.7395(8) 0.5356(11) 0.074(8) Uani 1 1 d DU . .
H50A H 0.7319 0.7485 0.5270 0.089 Uiso 1 1 calc R . .
H50B H 0.6984 0.7083 0.5239 0.089 Uiso 1 1 calc R . .
C51 C 0.7545(9) 0.3338(10) 0.4361(13) 0.077(8) Uani 1 1 d U . .
C52 C 0.7311(9) 0.2966(9) 0.4121(14) 0.084(9) Uani 1 1 d DU . .
H52A H 0.7229 0.2721 0.4358 0.100 Uiso 1 1 calc R . .
C53 C 0.7208(15) 0.2996(17) 0.3464(18) 0.19(2) Uani 1 1 d DU . .
H53A H 0.7055 0.2769 0.3261 0.233 Uiso 1 1 calc R . .
C54 C 0.7355(10) 0.3395(11) 0.3152(15) 0.112(11) Uani 1 1 d DU . .
H54A H 0.7338 0.3434 0.2731 0.134 Uiso 1 1 calc R . .
C55 C 0.7523(10) 0.3710(10) 0.3547(16) 0.112(10) Uani 1 1 d DU . .
H55A H 0.7512 0.4000 0.3394 0.134 Uiso 1 1 calc R . .
C56 C 0.7704(8) 0.3683(9) 0.4121(12) 0.065(7) Uani 1 1 d U . .
C57 C 0.8190(9) 0.4275(10) 0.4085(14) 0.086(9) Uani 1 1 d U . .
H57A H 0.8249 0.4204 0.3680 0.103 Uiso 1 1 calc R . .
C58 C 0.8403(9) 0.4606(10) 0.4320(13) 0.076(8) Uani 1 1 d DU . .
C59 C 0.8677(12) 0.4842(11) 0.3922(16) 0.143(14) Uani 1 1 d DU . .
H59A H 0.8642 0.4764 0.3514 0.171 Uiso 1 1 calc R . .
C60 C 0.8984(11) 0.5162(10) 0.4022(17) 0.114(11) Uani 1 1 d DU . .
H60A H 0.9210 0.5228 0.3744 0.137 Uiso 1 1 calc R . .
C61 C 0.8939(11) 0.5380(11) 0.4558(16) 0.116(10) Uani 1 1 d U . .
H61A H 0.9103 0.5639 0.4633 0.140 Uiso 1 1 calc R . .
C62 C 0.8625(10) 0.5206(10) 0.5029(16) 0.092(9) Uani 1 1 d U . .
C63 C 0.8401(9) 0.4864(9) 0.4829(14) 0.074(8) Uani 1 1 d U . .
C64 C 0.8930(11) 0.5712(11) 0.5858(16) 0.137(13) Uani 1 1 d U . .
H64A H 0.9154 0.5759 0.5550 0.206 Uiso 1 1 calc R . .
H64B H 0.9064 0.5572 0.6207 0.206 Uiso 1 1 calc R . .
H64C H 0.8805 0.5996 0.5976 0.206 Uiso 1 1 calc R . .
C65 C 0.6488(14) 0.4420(18) 0.598(3) 0.28(3) Uani 1 1 d DU . .
H65A H 0.6389 0.4722 0.6041 0.424 Uiso 1 1 calc R . .
H65B H 0.6491 0.4262 0.6358 0.424 Uiso 1 1 calc R . .
H65C H 0.6288 0.4272 0.5698 0.424 Uiso 1 1 calc R . .
C66 C 0.6960(9) 0.4424(13) 0.5706(15) 0.117(12) Uani 1 1 d DU . .
C67 C 0.6404(15) 0.5705(16) 0.640(3) 0.252 Uiso 1 1 d D . .
H67A H 0.6316 0.5400 0.6329 0.378 Uiso 1 1 calc R . .
H67B H 0.6392 0.5867 0.6022 0.378 Uiso 1 1 calc R . .
H67C H 0.6202 0.5840 0.6687 0.378 Uiso 1 1 calc R . .
C68 C 0.6901(14) 0.5718(17) 0.6664(19) 0.143(14) Uani 1 1 d DU . .


_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 O15 2.31(2) . ?
Tb1 O5 2.326(19) . ?
Tb1 O14 2.35(2) . ?
Tb1 O2 2.394(18) . ?
Tb1 O11 2.480(19) . ?
Tb1 O8 2.525(15) . ?
Tb1 O12 2.762(18) . ?
Tb1 O7 2.81(2) . ?
Tb1 O6 2.827(18) . ?
Tb1 O1 2.854(19) . ?
Tb1 Cd1 3.713(3) . ?
Tb1 Cd2 3.714(3) . ?
Cd1 O13 2.22(2) . ?
Cd1 O11 2.276(18) . ?
Cd1 N4 2.34(2) . ?
Cd1 O2 2.356(17) . ?
Cd1 N1 2.40(2) . ?
Cd1 O10 2.542(18) 4_565 ?
Cd2 N3 2.22(2) . ?
Cd2 N2 2.22(2) . ?
Cd2 O8 2.254(15) . ?
Cd2 O5 2.32(2) . ?
Cd2 O16 2.35(3) . ?
Cd2 O9 2.497(17) . ?
N1 C8 1.30(3) . ?
N1 C9 1.43(3) . ?
N2 C25 1.32(3) . ?
N2 C24 1.37(3) 3_655 ?
N3 C40 1.43(3) . ?
N3 C41 1.49(3) . ?
N4 C56 1.30(3) . ?
N4 C57 1.33(3) . ?
O1 C2 1.42(3) . ?
O1 C1 1.50(3) . ?
O2 C7 1.42(3) . ?
O3 C14 1.39(3) . ?
O3 C15 1.51(3) . ?
O4 C19 1.52(2) . ?
O4 C18 1.56(2) . ?
O5 C31 1.45(3) . ?
O6 C30 1.41(3) . ?
O6 C32 1.53(3) . ?
O7 C34 1.34(3) . ?
O7 C33 1.54(3) . ?
O8 C39 1.31(3) . ?
O9 C46 1.36(3) . ?
O9 C47 1.46(3) . ?
O10 C50 1.34(3) . ?
O10 C51 1.46(3) 3_655 ?
O10 Cd1 2.542(18) 3_655 ?
O11 C63 1.44(3) . ?
O12 C62 1.41(3) . ?
O12 C64 1.54(3) . ?
O13 C66 1.27(3) . ?
O14 C66 1.18(3) . ?
O15 C68 1.16(4) . ?
O16 C68 1.33(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.36(2) . ?
C2 C7 1.41(2) . ?
C3 C4 1.33(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.37(2) . ?
C4 H4A 0.9300 . ?
C5 C6 1.41(3) . ?
C5 H5A 0.9300 . ?
C6 C8 1.32(4) . ?
C6 C7 1.36(2) . ?
C8 H8A 0.9300 . ?
C9 C14 1.26(3) . ?
C9 C10 1.34(4) . ?
C10 C11 1.29(4) . ?
C10 H10B 0.9300 . ?
C11 C12 1.38(2) . ?
C11 H11A 0.9300 . ?
C12 C13 1.39(2) . ?
C12 H12A 0.9300 . ?
C13 C14 1.43(4) . ?
C13 H13A 0.9300 . ?
C15 C16 1.52(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.537(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.52(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C24 1.36(3) . ?
C19 C20 1.47(2) . ?
C20 C21 1.25(3) . ?
C20 H20A 0.9300 . ?
C21 C22 1.36(3) . ?
C21 H21A 0.9300 . ?
C22 C23 1.48(2) . ?
C22 H22A 0.9300 . ?
C23 C24 1.43(4) . ?
C23 H23A 0.9300 . ?
C24 N2 1.37(3) 4_565 ?
C25 C26 1.47(3) . ?
C25 H25A 0.9300 . ?
C26 C31 1.29(3) . ?
C26 C27 1.42(3) . ?
C27 C28 1.27(3) . ?
C27 H27A 0.9300 . ?
C28 C29 1.29(3) . ?
C28 H28A 0.9300 . ?
C29 C30 1.27(4) . ?
C29 H29A 0.9300 . ?
C30 C31 1.48(2) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C39 1.43(4) . ?
C34 C35 1.49(4) . ?
C35 C36 1.38(4) . ?
C35 H35A 0.9300 . ?
C36 C37 1.28(3) . ?
C36 H36A 0.9300 . ?
C37 C38 1.50(4) . ?
C37 H37A 0.9300 . ?
C38 C40 1.29(3) . ?
C38 C39 1.41(3) . ?
C40 H40A 0.9300 . ?
C41 C46 1.40(4) . ?
C41 C42 1.46(4) . ?
C42 C43 1.41(4) . ?
C42 H42A 0.9300 . ?
C43 C44 1.25(4) . ?
C43 H43A 0.9300 . ?
C44 C45 1.27(4) . ?
C44 H44A 0.9300 . ?
C45 C46 1.48(2) . ?
C45 H45A 0.9300 . ?
C47 C48 1.58(2) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.49(3) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.53(2) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C56 1.25(3) . ?
C51 C52 1.41(3) . ?
C51 O10 1.46(3) 4_565 ?
C52 C53 1.47(3) . ?
C52 H52A 0.9300 . ?
C53 C54 1.44(5) . ?
C53 H53A 0.9300 . ?
C54 C55 1.37(2) . ?
C54 H54A 0.9300 . ?
C55 C56 1.37(4) . ?
C55 H55A 0.9300 . ?
C57 C58 1.28(3) . ?
C57 H57A 0.9300 . ?
C58 C59 1.39(2) . ?
C58 C63 1.36(3) . ?
C59 C60 1.34(2) . ?
C59 C63 2.16(5) . ?
C59 H59A 0.9300 . ?
C60 C61 1.35(4) . ?
C60 H60A 0.9300 . ?
C61 C62 1.49(4) . ?
C61 H61A 0.9300 . ?
C62 C63 1.30(3) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C66 1.53(3) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C67 C68 1.60(2) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 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
O15 Tb1 O5 73.8(7) . . ?
O15 Tb1 O14 77.7(7) . . ?
O5 Tb1 O14 119.0(7) . . ?
O15 Tb1 O2 115.9(7) . . ?
O5 Tb1 O2 167.1(6) . . ?
O14 Tb1 O2 72.7(6) . . ?
O15 Tb1 O11 147.5(7) . . ?
O5 Tb1 O11 109.6(7) . . ?
O14 Tb1 O11 72.6(6) . . ?
O2 Tb1 O11 67.3(6) . . ?
O15 Tb1 O8 72.7(6) . . ?
O5 Tb1 O8 66.0(6) . . ?
O14 Tb1 O8 147.1(6) . . ?
O2 Tb1 O8 107.6(5) . . ?
O11 Tb1 O8 139.1(6) . . ?
O15 Tb1 O12 138.9(7) . . ?
O5 Tb1 O12 65.2(6) . . ?
O14 Tb1 O12 124.2(6) . . ?
O2 Tb1 O12 104.3(6) . . ?
O11 Tb1 O12 56.8(6) . . ?
O8 Tb1 O12 88.2(6) . . ?
O15 Tb1 O7 124.9(7) . . ?
O5 Tb1 O7 103.6(6) . . ?
O14 Tb1 O7 136.7(6) . . ?
O2 Tb1 O7 64.2(6) . . ?
O11 Tb1 O7 86.5(6) . . ?
O8 Tb1 O7 57.8(5) . . ?
O12 Tb1 O7 65.7(6) . . ?
O15 Tb1 O6 87.8(6) . . ?
O5 Tb1 O6 55.5(6) . . ?
O14 Tb1 O6 70.8(6) . . ?
O2 Tb1 O6 130.3(6) . . ?
O11 Tb1 O6 70.3(6) . . ?
O8 Tb1 O6 121.5(5) . . ?
O12 Tb1 O6 71.4(6) . . ?
O7 Tb1 O6 137.0(5) . . ?
O15 Tb1 O1 68.4(6) . . ?
O5 Tb1 O1 127.3(6) . . ?
O14 Tb1 O1 87.3(6) . . ?
O2 Tb1 O1 54.9(6) . . ?
O11 Tb1 O1 122.1(6) . . ?
O8 Tb1 O1 68.6(5) . . ?
O12 Tb1 O1 137.8(6) . . ?
O7 Tb1 O1 72.1(6) . . ?
O6 Tb1 O1 150.8(5) . . ?
O15 Tb1 Cd1 125.5(5) . . ?
O5 Tb1 Cd1 143.9(5) . . ?
O14 Tb1 Cd1 51.4(5) . . ?
O2 Tb1 Cd1 38.2(4) . . ?
O11 Tb1 Cd1 36.8(4) . . ?
O8 Tb1 Cd1 144.0(3) . . ?
O12 Tb1 Cd1 91.2(4) . . ?
O7 Tb1 Cd1 89.4(4) . . ?
O6 Tb1 Cd1 92.1(4) . . ?
O1 Tb1 Cd1 88.6(4) . . ?
O15 Tb1 Cd2 52.9(5) . . ?
O5 Tb1 Cd2 37.0(5) . . ?
O14 Tb1 Cd2 127.1(5) . . ?
O2 Tb1 Cd2 141.5(4) . . ?
O11 Tb1 Cd2 144.7(4) . . ?
O8 Tb1 Cd2 36.4(3) . . ?
O12 Tb1 Cd2 90.4(4) . . ?
O7 Tb1 Cd2 91.6(4) . . ?
O6 Tb1 Cd2 88.1(4) . . ?
O1 Tb1 Cd2 90.4(4) . . ?
Cd1 Tb1 Cd2 178.30(7) . . ?
O13 Cd1 O11 111.6(8) . . ?
O13 Cd1 N4 103.0(8) . . ?
O11 Cd1 N4 81.7(7) . . ?
O13 Cd1 O2 88.1(7) . . ?
O11 Cd1 O2 71.4(7) . . ?
N4 Cd1 O2 153.0(7) . . ?
O13 Cd1 N1 135.8(8) . . ?
O11 Cd1 N1 102.0(7) . . ?
N4 Cd1 N1 109.7(8) . . ?
O2 Cd1 N1 75.9(7) . . ?
O13 Cd1 O10 80.8(7) . 4_565 ?
O11 Cd1 O10 150.2(7) . 4_565 ?
N4 Cd1 O10 68.9(7) . 4_565 ?
O2 Cd1 O10 137.8(6) . 4_565 ?
N1 Cd1 O10 84.1(7) . 4_565 ?
O13 Cd1 Tb1 83.7(6) . . ?
O11 Cd1 Tb1 40.7(5) . . ?
N4 Cd1 Tb1 117.1(6) . . ?
O2 Cd1 Tb1 39.0(4) . . ?
N1 Cd1 Tb1 105.9(5) . . ?
O10 Cd1 Tb1 164.3(4) 4_565 . ?
N3 Cd2 N2 112.2(8) . . ?
N3 Cd2 O8 78.1(7) . . ?
N2 Cd2 O8 102.7(6) . . ?
N3 Cd2 O5 148.5(8) . . ?
N2 Cd2 O5 79.0(8) . . ?
O8 Cd2 O5 70.6(6) . . ?
N3 Cd2 O16 101.1(9) . . ?
N2 Cd2 O16 136.1(9) . . ?
O8 Cd2 O16 111.7(9) . . ?
O5 Cd2 O16 87.3(9) . . ?
N3 Cd2 O9 70.0(7) . . ?
N2 Cd2 O9 86.7(7) . . ?
O8 Cd2 O9 147.9(6) . . ?
O5 Cd2 O9 141.4(7) . . ?
O16 Cd2 O9 78.5(9) . . ?
N3 Cd2 Tb1 113.3(6) . . ?
N2 Cd2 Tb1 107.4(6) . . ?
O8 Cd2 Tb1 41.7(4) . . ?
O5 Cd2 Tb1 37.0(5) . . ?
O16 Cd2 Tb1 83.2(8) . . ?
O9 Cd2 Tb1 161.7(4) . . ?
C8 N1 C9 121(3) . . ?
C8 N1 Cd1 125(2) . . ?
C9 N1 Cd1 113.0(19) . . ?
C25 N2 C24 112(2) . 3_655 ?
C25 N2 Cd2 128(2) . . ?
C24 N2 Cd2 119.6(18) 3_655 . ?
C40 N3 C41 117(2) . . ?
C40 N3 Cd2 126.2(19) . . ?
C41 N3 Cd2 115.5(17) . . ?
C56 N4 C57 121(3) . . ?
C56 N4 Cd1 113.9(18) . . ?
C57 N4 Cd1 122(2) . . ?
C2 O1 C1 116(2) . . ?
C2 O1 Tb1 117.6(14) . . ?
C1 O1 Tb1 123.4(17) . . ?
C7 O2 Cd1 118.7(15) . . ?
C7 O2 Tb1 138.2(16) . . ?
Cd1 O2 Tb1 102.8(7) . . ?
C14 O3 C15 113(3) . . ?
C19 O4 C18 123(2) . . ?
C31 O5 Cd2 116.0(16) . . ?
C31 O5 Tb1 137.7(17) . . ?
Cd2 O5 Tb1 106.0(9) . . ?
C30 O6 C32 108(2) . . ?
C30 O6 Tb1 118.2(16) . . ?
C32 O6 Tb1 128.4(15) . . ?
C34 O7 C33 116(2) . . ?
C34 O7 Tb1 116.5(19) . . ?
C33 O7 Tb1 127.8(16) . . ?
C39 O8 Cd2 130.9(16) . . ?
C39 O8 Tb1 127.2(15) . . ?
Cd2 O8 Tb1 101.9(6) . . ?
C46 O9 C47 115(2) . . ?
C46 O9 Cd2 113.5(15) . . ?
C47 O9 Cd2 119.2(14) . . ?
C50 O10 C51 123(2) . 3_655 ?
C50 O10 Cd1 117.3(16) . 3_655 ?
C51 O10 Cd1 105.7(15) 3_655 3_655 ?
C63 O11 Cd1 124.3(16) . . ?
C63 O11 Tb1 133.1(16) . . ?
Cd1 O11 Tb1 102.5(8) . . ?
C62 O12 C64 118(2) . . ?
C62 O12 Tb1 114.9(18) . . ?
C64 O12 Tb1 126.6(17) . . ?
C66 O13 Cd1 111(2) . . ?
C66 O14 Tb1 154(2) . . ?
C68 O15 Tb1 147(3) . . ?
C68 O16 Cd2 105(3) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 O1 133(3) . . ?
C3 C2 C7 113(3) . . ?
O1 C2 C7 114(2) . . ?
C4 C3 C2 124(3) . . ?
C4 C3 H3A 118.2 . . ?
C2 C3 H3A 118.2 . . ?
C3 C4 C5 120(3) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
C4 C5 C6 122(3) . . ?
C4 C5 H5A 118.8 . . ?
C6 C5 H5A 118.8 . . ?
C8 C6 C7 134(3) . . ?
C8 C6 C5 114(3) . . ?
C7 C6 C5 112(3) . . ?
C6 C7 O2 121(2) . . ?
C6 C7 C2 129(3) . . ?
O2 C7 C2 109(2) . . ?
N1 C8 C6 123(3) . . ?
N1 C8 H8A 118.3 . . ?
C6 C8 H8A 118.3 . . ?
C14 C9 C10 112(3) . . ?
C14 C9 N1 131(3) . . ?
C10 C9 N1 117(3) . . ?
C11 C10 C9 127(4) . . ?
C11 C10 H10B 116.7 . . ?
C9 C10 H10B 116.7 . . ?
C10 C11 C12 115(3) . . ?
C10 C11 H11A 122.5 . . ?
C12 C11 H11A 122.5 . . ?
C11 C12 C13 126(3) . . ?
C11 C12 H12A 117.1 . . ?
C13 C12 H12A 117.1 . . ?
C12 C13 C14 104(3) . . ?
C12 C13 H13A 127.8 . . ?
C14 C13 H13A 127.8 . . ?
C9 C14 O3 114(3) . . ?
C9 C14 C13 134(3) . . ?
O3 C14 C13 111(3) . . ?
C16 C15 O3 98(2) . . ?
C16 C15 H15A 112.2 . . ?
O3 C15 H15A 112.2 . . ?
C16 C15 H15B 112.2 . . ?
O3 C15 H15B 112.2 . . ?
H15A C15 H15B 109.8 . . ?
C17 C16 C15 122(2) . . ?
C17 C16 H16A 106.9 . . ?
C15 C16 H16A 106.9 . . ?
C17 C16 H16B 106.9 . . ?
C15 C16 H16B 106.9 . . ?
H16A C16 H16B 106.7 . . ?
C16 C17 C18 125(3) . . ?
C16 C17 H17A 106.2 . . ?
C18 C17 H17A 106.2 . . ?
C16 C17 H17B 106.2 . . ?
C18 C17 H17B 106.2 . . ?
H17A C17 H17B 106.4 . . ?
C17 C18 O4 88(3) . . ?
C17 C18 H18A 114.0 . . ?
O4 C18 H18A 114.0 . . ?
C17 C18 H18B 114.0 . . ?
O4 C18 H18B 114.0 . . ?
H18A C18 H18B 111.2 . . ?
C24 C19 C20 130(3) . . ?
C24 C19 O4 115(3) . . ?
C20 C19 O4 115(3) . . ?
C21 C20 C19 118(3) . . ?
C21 C20 H20A 121.1 . . ?
C19 C20 H20A 121.1 . . ?
C20 C21 C22 117(3) . . ?
C20 C21 H21A 121.3 . . ?
C22 C21 H21A 121.3 . . ?
C21 C22 C23 126(3) . . ?
C21 C22 H22A 116.9 . . ?
C23 C22 H22A 116.9 . . ?
C24 C23 C22 117(3) . . ?
C24 C23 H23A 121.6 . . ?
C22 C23 H23A 121.6 . . ?
C19 C24 N2 135(3) . 4_565 ?
C19 C24 C23 111(3) . . ?
N2 C24 C23 114(2) 4_565 . ?
N2 C25 C26 125(3) . . ?
N2 C25 H25A 117.4 . . ?
C26 C25 H25A 117.4 . . ?
C31 C26 C27 120(3) . . ?
C31 C26 C25 124(3) . . ?
C27 C26 C25 115(2) . . ?
C28 C27 C26 111(3) . . ?
C28 C27 H27A 124.6 . . ?
C26 C27 H27A 124.6 . . ?
C27 C28 C29 132(4) . . ?
C27 C28 H28A 113.8 . . ?
C29 C28 H28A 113.8 . . ?
C28 C29 C30 120(3) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
C29 C30 O6 137(3) . . ?
C29 C30 C31 114(3) . . ?
O6 C30 C31 109(3) . . ?
C26 C31 O5 127(3) . . ?
C26 C31 C30 121(3) . . ?
O5 C31 C30 110(2) . . ?
O6 C32 H32A 109.5 . . ?
O6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O7 C33 H33A 109.5 . . ?
O7 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O7 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O7 C34 C39 117(3) . . ?
O7 C34 C35 124(3) . . ?
C39 C34 C35 120(3) . . ?
C36 C35 C34 115(3) . . ?
C36 C35 H35A 122.7 . . ?
C34 C35 H35A 122.7 . . ?
C37 C36 C35 122(3) . . ?
C37 C36 H36A 119.0 . . ?
C35 C36 H36A 119.0 . . ?
C36 C37 C38 130(3) . . ?
C36 C37 H37A 114.9 . . ?
C38 C37 H37A 114.9 . . ?
C40 C38 C39 133(3) . . ?
C40 C38 C37 120(3) . . ?
C39 C38 C37 107(2) . . ?
O8 C39 C38 119(2) . . ?
O8 C39 C34 115(3) . . ?
C38 C39 C34 125(3) . . ?
C38 C40 N3 122(3) . . ?
C38 C40 H40A 118.8 . . ?
N3 C40 H40A 118.8 . . ?
C46 C41 C42 120(3) . . ?
C46 C41 N3 120(3) . . ?
C42 C41 N3 120(3) . . ?
C43 C42 C41 107(3) . . ?
C43 C42 H42A 126.7 . . ?
C41 C42 H42A 126.7 . . ?
C44 C43 C42 132(3) . . ?
C44 C43 H43A 113.9 . . ?
C42 C43 H43A 113.9 . . ?
C43 C44 C45 125(3) . . ?
C43 C44 H44A 117.5 . . ?
C45 C44 H44A 117.5 . . ?
C44 C45 C46 112(3) . . ?
C44 C45 H45A 124.1 . . ?
C46 C45 H45A 124.1 . . ?
O9 C46 C41 115(2) . . ?
O9 C46 C45 123(3) . . ?
C41 C46 C45 122(3) . . ?
O9 C47 C48 111(2) . . ?
O9 C47 H47A 109.4 . . ?
C48 C47 H47A 109.4 . . ?
O9 C47 H47B 109.4 . . ?
C48 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C49 C48 C47 108(2) . . ?
C49 C48 H48A 110.0 . . ?
C47 C48 H48A 110.0 . . ?
C49 C48 H48B 110.0 . . ?
C47 C48 H48B 110.0 . . ?
H48A C48 H48B 108.4 . . ?
C48 C49 C50 112(2) . . ?
C48 C49 H49A 109.1 . . ?
C50 C49 H49A 109.1 . . ?
C48 C49 H49B 109.1 . . ?
C50 C49 H49B 109.1 . . ?
H49A C49 H49B 107.8 . . ?
O10 C50 C49 115(2) . . ?
O10 C50 H50A 108.5 . . ?
C49 C50 H50A 108.5 . . ?
O10 C50 H50B 108.5 . . ?
C49 C50 H50B 108.5 . . ?
H50A C50 H50B 107.5 . . ?
C56 C51 C52 133(3) . . ?
C56 C51 O10 117(3) . 4_565 ?
C52 C51 O10 109(3) . 4_565 ?
C51 C52 C53 115(3) . . ?
C51 C52 H52A 122.6 . . ?
C53 C52 H52A 122.6 . . ?
C54 C53 C52 117(4) . . ?
C54 C53 H53A 121.6 . . ?
C52 C53 H53A 121.6 . . ?
C55 C54 C53 112(3) . . ?
C55 C54 H54A 123.9 . . ?
C53 C54 H54A 123.9 . . ?
C54 C55 C56 133(3) . . ?
C54 C55 H55A 113.5 . . ?
C56 C55 H55A 113.5 . . ?
C51 C56 N4 129(3) . . ?
C51 C56 C55 107(3) . . ?
N4 C56 C55 122(3) . . ?
C58 C57 N4 125(3) . . ?
C58 C57 H57A 117.6 . . ?
N4 C57 H57A 117.6 . . ?
C59 C58 C57 116(3) . . ?
C59 C58 C63 103(3) . . ?
C57 C58 C63 140(3) . . ?
C58 C59 C60 131(4) . . ?
C58 C59 C63 37.8(18) . . ?
C60 C59 C63 95(3) . . ?
C58 C59 H59A 114.3 . . ?
C60 C59 H59A 114.3 . . ?
C63 C59 H59A 148.5 . . ?
C59 C60 C61 115(3) . . ?
C59 C60 H60A 122.6 . . ?
C61 C60 H60A 122.6 . . ?
C60 C61 C62 120(3) . . ?
C60 C61 H61A 120.1 . . ?
C62 C61 H61A 120.1 . . ?
C63 C62 O12 124(3) . . ?
C63 C62 C61 112(3) . . ?
O12 C62 C61 124(3) . . ?
C62 C63 C58 136(3) . . ?
C62 C63 O11 106(3) . . ?
C58 C63 O11 117(2) . . ?
C62 C63 C59 98(2) . . ?
C58 C63 C59 38.8(15) . . ?
O11 C63 C59 156(2) . . ?
O12 C64 H64A 109.5 . . ?
O12 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O12 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O14 C66 O13 122(3) . . ?
O14 C66 C65 123(4) . . ?
O13 C66 C65 112(4) . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O15 C68 O16 127(4) . . ?
O15 C68 C67 130(4) . . ?
O16 C68 C67 103(4) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         1.059
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.180
_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Heat-sensitive
_exptl_crystal_preparation       Luminescent
