# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_tn1137a
_database_code_depnum_ccdc_archive 'CCDC 1965633'
loop_
_audit_author_name
_audit_author_address
'Jeff W. Kampf'
;University of Michigan
United States of America
;
_audit_update_record             
;
2019-11-13 deposited with the CCDC.	2020-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
 C67 H51 Ga4 N11 O18 Yb, (C H4 O), (C5 H5 N), (N O3), 2.625(H2 0) 
;
_chemical_formula_sum            'C73 H65.25 Ga4 N13 O25.12 Yb'
_chemical_formula_weight         1978.55

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'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   14.3025(7)
_cell_length_b                   16.1811(6)
_cell_length_c                   19.1090(8)
_cell_angle_alpha                66.971(4)
_cell_angle_beta                 81.148(4)
_cell_angle_gamma                78.481(4)
_cell_volume                     3973.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    85(2)
_cell_measurement_reflns_used    22882
_cell_measurement_theta_min      2.5120
_cell_measurement_theta_max      69.2100

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_F_000             1978
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    4.341
_shelx_estimated_absorpt_T_min   0.398
_shelx_estimated_absorpt_T_max   0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62243
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      85(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus rotating anode'
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59569
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.003
_diffrn_reflns_theta_max         69.921
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             14459
_reflns_number_gt                12516
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Generous use of restraints/constraints (RIGU/FLAT/SADI/DFIX/ISOR) was 
 required for maintaining a sensible refinement.  Hydrogen atoms of
 water solvates were not located but were included as part of the
 overall chemical formula.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1642P)²+3.3035P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14459
_refine_ls_number_parameters     1228
_refine_ls_number_restraints     328
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0745
_refine_ls_wR_factor_ref         0.2347
_refine_ls_wR_factor_gt          0.2145
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.107
_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_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
Yb1 Yb 0.69554(2) 0.28044(2) 0.73373(2) 0.03679(14) Uani 1 1 d . . . . .
Ga1 Ga 0.94162(5) 0.21008(5) 0.64198(4) 0.0363(2) Uani 1 1 d . . . . .
Ga3 Ga 0.73620(5) 0.12142(5) 0.93923(4) 0.0395(2) Uani 1 1 d . . . . .
Ga4 Ga 0.65526(5) 0.08559(5) 0.72475(4) 0.0391(2) Uani 1 1 d . . . . .
Ga2 Ga 0.82942(6) 0.40332(5) 0.77638(4) 0.0423(2) Uani 1 1 d . . . . .
O1 O 1.0712(3) 0.2235(3) 0.6119(2) 0.0421(9) Uani 1 1 d . . . . .
C1 C 1.1272(5) 0.2402(4) 0.6536(3) 0.0415(14) Uani 1 1 d . . . . .
C2 C 1.2260(5) 0.2144(5) 0.6425(4) 0.0470(15) Uani 1 1 d . . . . .
H2A H 1.2497 0.1854 0.6073 0.056 Uiso 1 1 calc R U . . .
C3 C 1.2896(5) 0.2301(6) 0.6813(4) 0.0570(18) Uani 1 1 d . . . . .
H3A H 1.3564 0.2118 0.6730 0.068 Uiso 1 1 calc R U . . .
C4 C 1.2561(5) 0.2725(6) 0.7324(4) 0.0550(17) Uani 1 1 d . . . . .
H4A H 1.3000 0.2836 0.7592 0.066 Uiso 1 1 calc R U . . .
C5 C 1.1596(5) 0.2989(5) 0.7448(4) 0.0457(15) Uani 1 1 d . . . . .
H5A H 1.1374 0.3275 0.7805 0.055 Uiso 1 1 calc R U . . .
C6 C 1.0935(5) 0.2845(4) 0.7057(3) 0.0413(13) Uani 1 1 d . . . . .
C7 C 0.9927(5) 0.3185(4) 0.7216(3) 0.0398(13) Uani 1 1 d . . . . .
N1 N 0.9263(3) 0.3000(4) 0.6910(3) 0.0379(11) Uani 1 1 d . . . . .
O2 O 0.8328(3) 0.3411(3) 0.7056(2) 0.0383(9) Uani 1 1 d . . . . .
O3 O 0.9694(3) 0.3666(3) 0.7630(2) 0.0443(10) Uani 1 1 d . . . . .
O4 O 0.8333(4) 0.4564(3) 0.8466(3) 0.0503(11) Uani 1 1 d . . . . .
C8 C 0.8547(5) 0.4147(5) 0.9188(4) 0.0440(14) Uani 1 1 d . . . . .
C9 C 0.8891(5) 0.4664(6) 0.9513(4) 0.0530(16) Uani 1 1 d . . . . .
H9A H 0.9006 0.5263 0.9201 0.064 Uiso 1 1 calc R U . . .
C10 C 0.9065(6) 0.4316(6) 1.0275(5) 0.0593(19) Uani 1 1 d . . . . .
H10A H 0.9296 0.4679 1.0479 0.071 Uiso 1 1 calc R U . . .
C11 C 0.8905(6) 0.3443(6) 1.0747(4) 0.0601(19) Uani 1 1 d . . . . .
H11A H 0.9004 0.3212 1.1274 0.072 Uiso 1 1 calc R U . . .
C12 C 0.8602(5) 0.2926(5) 1.0433(4) 0.0522(16) Uani 1 1 d . . . . .
H12A H 0.8501 0.2326 1.0751 0.063 Uiso 1 1 calc R U . . .
C13 C 0.8432(5) 0.3248(5) 0.9658(4) 0.0463(14) Uani 1 1 d . . . . .
C14 C 0.8119(5) 0.2626(5) 0.9389(4) 0.0440(14) Uani 1 1 d . . . . .
N2 N 0.7992(4) 0.2899(4) 0.8661(3) 0.0409(11) Uani 1 1 d . . . . .
O5 O 0.7627(3) 0.2255(3) 0.8495(2) 0.0412(9) Uani 1 1 d . . . . .
O6 O 0.7960(3) 0.1823(3) 0.9857(2) 0.0456(10) Uani 1 1 d . . . . .
O7 O 0.7920(3) 0.0073(3) 1.0011(2) 0.0427(10) Uani 1 1 d . . . . .
C15 C 0.8157(4) -0.0676(5) 0.9864(3) 0.0431(14) Uani 1 1 d . . . . .
C16 C 0.8677(5) -0.1427(5) 1.0404(4) 0.0483(16) Uani 1 1 d . . . . .
H16A H 0.8797 -0.1380 1.0862 0.058 Uiso 1 1 calc R U . . .
C17 C 0.9016(5) -0.2229(5) 1.0288(5) 0.0580(19) Uani 1 1 d . . . . .
H17A H 0.9389 -0.2713 1.0652 0.070 Uiso 1 1 calc R U . . .
C18 C 0.8814(6) -0.2327(5) 0.9647(5) 0.061(2) Uani 1 1 d . . . . .
H18A H 0.9042 -0.2881 0.9569 0.073 Uiso 1 1 calc R U . . .
C19 C 0.8277(5) -0.1616(5) 0.9114(4) 0.0516(16) Uani 1 1 d . . . . .
H19A H 0.8140 -0.1688 0.8673 0.062 Uiso 1 1 calc R U . . .
C20 C 0.7933(4) -0.0794(4) 0.9214(4) 0.0422(14) Uani 1 1 d . . . . .
C21 C 0.7379(4) -0.0076(4) 0.8607(4) 0.0407(13) Uani 1 1 d . . . . .
N3 N 0.7120(3) 0.0729(4) 0.8649(3) 0.0389(11) Uani 1 1 d . . . . .
O8 O 0.6623(3) 0.1361(3) 0.8027(2) 0.0392(9) Uani 1 1 d . . . . .
O9 O 0.7164(3) -0.0248(3) 0.8049(2) 0.0440(10) Uani 1 1 d . . . . .
O10 O 0.6503(3) 0.0387(3) 0.6503(3) 0.0460(10) Uani 1 1 d . . . . .
C22 C 0.7248(5) 0.0062(5) 0.6109(4) 0.0441(14) Uani 1 1 d . . . . .
C23 C 0.7061(6) -0.0485(5) 0.5744(4) 0.0533(17) Uani 1 1 d . . . . .
H23A H 0.6424 -0.0594 0.5778 0.064 Uiso 1 1 calc R U . . .
C24 C 0.7769(6) -0.0864(6) 0.5341(5) 0.063(2) Uani 1 1 d . . . . .
H24A H 0.7619 -0.1234 0.5104 0.075 Uiso 1 1 calc R U . . .
C25 C 0.8712(6) -0.0708(5) 0.5277(5) 0.0568(17) Uani 1 1 d . . . . .
H25A H 0.9209 -0.0971 0.5001 0.068 Uiso 1 1 calc R U . . .
C26 C 0.8899(5) -0.0165(5) 0.5623(4) 0.0488(15) Uani 1 1 d . . . . .
H26A H 0.9540 -0.0068 0.5592 0.059 Uiso 1 1 calc R U . . .
C27 C 0.8192(5) 0.0249(4) 0.6017(3) 0.0411(13) Uani 1 1 d . . . . .
C28 C 0.8447(4) 0.0926(4) 0.6272(3) 0.0361(12) Uani 1 1 d . . . . .
N4 N 0.7823(4) 0.1241(3) 0.6706(3) 0.0376(11) Uani 1 1 d . . . . .
O11 O 0.8097(3) 0.1949(3) 0.6838(2) 0.0377(9) Uani 1 1 d . . . . .
O12 O 0.9264(3) 0.1199(3) 0.6020(2) 0.0397(9) Uani 1 1 d . . . . .
O15 O 0.6586(3) 0.3756(3) 0.6140(2) 0.0438(10) Uani 1 1 d . . . . .
O13 O 0.6296(6) 0.5356(5) 0.5068(5) 0.066(3) Uani 0.712(16) 1 d . . P A 1
C29 C 0.6166(5) 0.4946(6) 0.4653(5) 0.060(2) Uani 1 1 d . . . . .
H29A H 0.6243 0.5208 0.5003 0.072 Uiso 0.5 1 calc R U P A 2
C30 C 0.6063(6) 0.5495(8) 0.3878(6) 0.086(4) Uani 1 1 d . . . . .
H30A H 0.6048 0.6133 0.3702 0.104 Uiso 1 1 calc R U . . .
C31 C 0.5985(8) 0.5087(9) 0.3374(5) 0.092(4) Uani 1 1 d . . . . .
H31A H 0.5916 0.5454 0.2851 0.110 Uiso 1 1 calc R U . . .
C32 C 0.6005(9) 0.4163(10) 0.3614(5) 0.094(4) Uani 1 1 d . . . . .
H32A H 0.5967 0.3902 0.3253 0.113 Uiso 1 1 calc R U . . .
C33 C 0.6079(7) 0.3606(8) 0.4379(5) 0.077(3) Uani 1 1 d . . . . .
H33A H 0.6081 0.2970 0.4548 0.092 Uiso 0.5 1 calc R U P A 1
O13A O 0.622(3) 0.277(2) 0.4584(12) 0.112(13) Uani 0.288(16) 1 d . . P A 2
C34 C 0.6154(5) 0.4016(6) 0.4900(4) 0.0547(18) Uani 1 1 d . . . . .
C35 C 0.6251(5) 0.3454(5) 0.5721(4) 0.0476(16) Uani 1 1 d . . . . .
N5 N 0.5964(4) 0.2655(4) 0.6024(3) 0.0419(12) Uani 1 1 d . . . . .
H5B H 0.5750 0.2421 0.5746 0.050 Uiso 1 1 calc R U . . .
O14 O 0.6013(3) 0.2200(3) 0.6803(2) 0.0409(9) Uani 1 1 d . . . . .
O17 O 0.6915(3) 0.4153(3) 0.7545(2) 0.0393(9) Uani 1 1 d . . . . .
O18 O 0.5597(3) 0.3155(3) 0.7987(3) 0.0467(10) Uani 1 1 d . . . . .
N6 N 0.6160(4) 0.4320(4) 0.8046(3) 0.0483(13) Uani 1 1 d . . . . .
H6A H 0.6126 0.4752 0.8225 0.058 Uiso 1 1 calc R U . . .
C42 C 0.5492(5) 0.3788(6) 0.8241(4) 0.0574(18) Uani 1 1 d D U . . .
N7 N 0.9020(4) 0.3159(4) 0.5360(3) 0.0409(11) Uani 1 1 d . . . . .
C43 C 0.8691(6) 0.3013(7) 0.4817(4) 0.068(2) Uani 1 1 d . . . . .
H43A H 0.8608 0.2413 0.4899 0.081 Uiso 1 1 calc R U . . .
C44 C 0.8462(7) 0.3711(8) 0.4130(5) 0.079(3) Uani 1 1 d . . . . .
H44A H 0.8209 0.3580 0.3760 0.095 Uiso 1 1 calc R U . . .
C45 C 0.8590(7) 0.4564(7) 0.3977(5) 0.073(3) Uani 1 1 d . . . . .
H45A H 0.8438 0.5041 0.3506 0.088 Uiso 1 1 calc R U . . .
C46 C 0.8951(10) 0.4715(6) 0.4534(5) 0.083(3) Uani 1 1 d . . . . .
H46A H 0.9064 0.5306 0.4450 0.099 Uiso 1 1 calc R U . . .
C47 C 0.9148(9) 0.4017(6) 0.5207(4) 0.077(3) Uani 1 1 d . . . . .
H47A H 0.9386 0.4142 0.5587 0.092 Uiso 1 1 calc R U . . .
N8 N 0.8372(4) 0.5281(4) 0.6875(3) 0.0456(12) Uani 1 1 d . . . . .
C48 C 0.8003(7) 0.5452(6) 0.6221(4) 0.065(2) Uani 1 1 d . . . . .
H48A H 0.7653 0.5026 0.6193 0.078 Uiso 1 1 calc R U . . .
C49 C 0.8118(7) 0.6237(5) 0.5581(4) 0.064(2) Uani 1 1 d . . . . .
H49A H 0.7860 0.6343 0.5119 0.076 Uiso 1 1 calc R U . . .
C50 C 0.8614(6) 0.6855(5) 0.5632(4) 0.0574(18) Uani 1 1 d . . . . .
H50A H 0.8704 0.7397 0.5206 0.069 Uiso 1 1 calc R U . . .
C51 C 0.8975(7) 0.6675(5) 0.6308(5) 0.063(2) Uani 1 1 d . . . . .
H51A H 0.9322 0.7091 0.6357 0.075 Uiso 1 1 calc R U . . .
C52 C 0.8829(6) 0.5877(5) 0.6925(4) 0.0537(17) Uani 1 1 d . . . . .
H52A H 0.9069 0.5763 0.7396 0.064 Uiso 1 1 calc R U . . .
N9 N 0.6079(4) 0.1464(5) 0.9871(3) 0.0590(15) Uani 1 1 d . U . . .
N11 N 0.9914(4) 0.0979(4) 0.7441(3) 0.0400(11) Uani 1 1 d . . . . .
C53 C 0.5853(8) 0.2049(11) 1.0233(8) 0.107(4) Uani 1 1 d . U . . .
H53A H 0.6315 0.2414 1.0200 0.128 Uiso 1 1 calc R U . . .
C54 C 0.5000(8) 0.2152(10) 1.0647(8) 0.097(3) Uani 1 1 d . U . . .
H54A H 0.4872 0.2521 1.0944 0.116 Uiso 1 1 calc R U . . .
C55 C 0.4359(8) 0.1679(8) 1.0591(6) 0.080(2) Uani 1 1 d . U . . .
H55A H 0.3745 0.1741 1.0854 0.097 Uiso 1 1 calc R U . . .
C56 C 0.4506(8) 0.1130(11) 1.0200(8) 0.103(4) Uani 1 1 d . U . . .
H56A H 0.4019 0.0824 1.0172 0.123 Uiso 1 1 calc R U . . .
C57 C 0.5384(7) 0.1041(8) 0.9853(6) 0.084(3) Uani 1 1 d . U . . .
H57A H 0.5520 0.0649 0.9575 0.100 Uiso 1 1 calc R U . . .
N10 N 0.5157(4) 0.0574(4) 0.7678(3) 0.0443(13) Uani 1 1 d . . . . .
C58 C 0.4661(5) 0.0940(6) 0.8157(4) 0.0560(18) Uani 1 1 d . . . . .
H58A H 0.4937 0.1356 0.8270 0.067 Uiso 1 1 calc R U . . .
C59 C 0.3785(5) 0.0757(7) 0.8494(4) 0.061(2) Uani 1 1 d . . . . .
H59A H 0.3460 0.1031 0.8841 0.073 Uiso 1 1 calc R U . . .
C62 C 0.4763(6) 0.0011(6) 0.7513(5) 0.063(2) Uani 1 1 d . . . . .
H62A H 0.5106 -0.0256 0.7167 0.075 Uiso 1 1 calc R U . . .
C63 C 1.0576(5) 0.0312(5) 0.7384(4) 0.0466(15) Uani 1 1 d . . . . .
H63A H 1.0790 0.0296 0.6893 0.056 Uiso 1 1 calc R U . . .
C64 C 1.0975(6) -0.0371(5) 0.8018(4) 0.0553(17) Uani 1 1 d . . . . .
H64A H 1.1454 -0.0842 0.7955 0.066 Uiso 1 1 calc R U . . .
C65 C 1.0677(5) -0.0366(5) 0.8735(4) 0.0496(16) Uani 1 1 d . . . . .
H65A H 1.0946 -0.0824 0.9175 0.060 Uiso 1 1 calc R U . . .
C66 C 0.9982(5) 0.0321(5) 0.8792(4) 0.0448(15) Uani 1 1 d . . . . .
H66A H 0.9752 0.0341 0.9279 0.054 Uiso 1 1 calc R U . . .
C67 C 0.9608(5) 0.0991(5) 0.8142(3) 0.0429(14) Uani 1 1 d . . . . .
H67A H 0.9126 0.1467 0.8191 0.051 Uiso 1 1 calc R U . . .
C60 C 0.3373(5) 0.0167(6) 0.8325(4) 0.0574(18) Uani 1 1 d . . . . .
H60A H 0.2758 0.0022 0.8550 0.069 Uiso 1 1 calc R U . . .
C61 C 0.3869(6) -0.0201(7) 0.7827(6) 0.071(2) Uani 1 1 d . . . . .
H61A H 0.3600 -0.0605 0.7694 0.085 Uiso 1 1 calc R U . . .
C36 C 0.4220(13) 0.4605(13) 0.8931(12) 0.074(4) Uani 0.5 1 d D U P B 1
C37 C 0.3384(15) 0.4652(16) 0.9389(13) 0.085(5) Uani 0.5 1 d D U P B 1
H37A H 0.3200 0.5122 0.9586 0.102 Uiso 0.5 1 calc R U P B 1
C38 C 0.2817(15) 0.3979(15) 0.9550(12) 0.078(5) Uani 0.5 1 d D U P B 1
H38A H 0.2240 0.3999 0.9868 0.094 Uiso 0.5 1 calc R U P B 1
C39 C 0.3052(13) 0.3272(17) 0.9270(11) 0.073(4) Uani 0.5 1 d D U P B 1
H39A H 0.2647 0.2828 0.9386 0.087 Uiso 0.5 1 calc R U P B 1
C40 C 0.3897(14) 0.3257(16) 0.8819(14) 0.065(5) Uani 0.5 1 d D U P B 1
H40A H 0.4070 0.2794 0.8614 0.078 Uiso 0.5 1 calc R U P B 1
C41 C 0.4528(10) 0.3904(15) 0.8646(10) 0.054(3) Uani 0.5 1 d D U P B 1
O16 O 0.4779(12) 0.5138(12) 0.8811(12) 0.114(6) Uani 0.5 1 d D U P B 1
C36A C 0.3932(12) 0.3537(12) 0.8906(9) 0.055(4) Uani 0.5 1 d D U P B 2
C37A C 0.3156(13) 0.3675(13) 0.9391(11) 0.071(4) Uani 0.5 1 d D U P B 2
H37B H 0.2587 0.3434 0.9434 0.085 Uiso 0.5 1 calc R U P B 2
C38A C 0.3238(17) 0.4187(17) 0.9823(13) 0.120(10) Uani 0.5 1 d D U P B 2
H38B H 0.2697 0.4297 1.0149 0.144 Uiso 0.5 1 calc R U P B 2
C39A C 0.406(2) 0.455(3) 0.981(2) 0.19(2) Uani 0.5 1 d D U P B 2
H39B H 0.4091 0.4885 1.0110 0.225 Uiso 0.5 1 calc R U P B 2
C40A C 0.4824(17) 0.4373(17) 0.9322(12) 0.094(6) Uani 0.5 1 d D U P B 2
H40B H 0.5414 0.4560 0.9319 0.113 Uiso 0.5 1 calc R U P B 2
C41A C 0.4762(10) 0.3927(16) 0.8828(9) 0.057(4) Uani 0.5 1 d D U P B 2
O16A O 0.3912(9) 0.3039(11) 0.8552(8) 0.075(4) Uani 0.5 1 d D U P B 2
N12 N 0.6338(7) 0.6076(7) 0.7936(6) 0.093(2) Uani 1 1 d D U . . .
C68 C 0.5983(16) 0.6736(11) 0.7346(11) 0.151(7) Uani 1 1 d . U . . .
H68A H 0.5637 0.6608 0.7023 0.181 Uiso 1 1 calc R U . . .
C69 C 0.611(2) 0.7633(14) 0.7180(15) 0.229(15) Uani 1 1 d . U . . .
H69A H 0.5793 0.8117 0.6777 0.275 Uiso 1 1 calc R U . . .
C70 C 0.6682(13) 0.7814(11) 0.7605(10) 0.126(5) Uani 1 1 d . U . . .
H70A H 0.6808 0.8413 0.7478 0.152 Uiso 1 1 calc R U . . .
C71 C 0.7056(12) 0.7123(10) 0.8197(10) 0.119(4) Uani 1 1 d . U . . .
H71A H 0.7451 0.7211 0.8510 0.143 Uiso 1 1 calc R U . . .
C72 C 0.6848(13) 0.6282(10) 0.8337(11) 0.128(5) Uani 1 1 d . U . . .
H72A H 0.7102 0.5797 0.8770 0.154 Uiso 1 1 calc R U . . .
C100 C 0.880(3) 0.4832(14) 0.1983(10) 0.113(11) Uani 0.5 1 d . . P C 2
H10B H 0.8116 0.4790 0.2132 0.170 Uiso 0.5 1 calc R U P C 2
H10C H 0.8903 0.5082 0.1425 0.170 Uiso 0.5 1 calc R U P C 2
H10D H 0.8995 0.5230 0.2191 0.170 Uiso 0.5 1 calc R U P C 2
O100 O 0.9338(18) 0.3962(15) 0.2271(12) 0.126(7) Uani 0.5 1 d . . P C 2
H100 H 0.9810 0.3918 0.1959 0.190 Uiso 0.5 1 calc R U P C 2
O10A O 0.966(2) 0.253(3) 0.284(2) 0.231(15) Uani 0.5 1 d D U P D 1
H10E H 0.9138 0.2431 0.2753 0.346 Uiso 0.5 1 calc R U P D 1
C10A C 1.0449(18) 0.2016(13) 0.2541(10) 0.088(6) Uani 0.25 1 d D U P D 1
H10U H 1.0574 0.2343 0.1991 0.132 Uiso 0.25 1 calc R U P D 1
H10V H 1.0289 0.1419 0.2633 0.132 Uiso 0.25 1 calc R U P D 1
H10W H 1.1021 0.1938 0.2798 0.132 Uiso 0.25 1 calc R U P D 1
O10B O 1.0703(17) 0.2881(11) 0.2076(9) 0.130(8) Uani 0.5 1 d . U P E 2
H10F H 1.0211 0.3242 0.1900 0.195 Uiso 0.5 1 calc R U P E 2
C10B C 1.0449(18) 0.2016(13) 0.2541(10) 0.088(6) Uani 0.25 1 d . U P E 2
H10X H 1.0749 0.1786 0.3023 0.132 Uiso 0.25 1 calc R U P E 2
H10Y H 1.0671 0.1594 0.2275 0.132 Uiso 0.25 1 calc R U P E 2
H10Z H 0.9751 0.2071 0.2646 0.123 Uiso 0.25 1 calc R U P E 2
O102 O 0.520(3) -0.159(3) 0.448(3) 0.206(18) Uani 0.5 1 d . U P F 3
O10C O 0.5813(11) -0.2412(16) 0.5077(8) 0.117(7) Uani 0.5 1 d . . P G -1
O103 O 0.5133(13) -0.1821(12) 0.4488(10) 0.064(4) Uani 0.5 1 d . . P H -2
N51 N 0.6660(18) 0.2823(12) 1.1779(13) 0.168(8) Uani 0.75 1 d D U P I 1
O56 O 0.7071(13) 0.1996(12) 1.1967(13) 0.186(7) Uani 0.75 1 d D U P I 1
O57 O 0.682(2) 0.3269(14) 1.2168(12) 0.208(9) Uani 0.75 1 d D U P I 1
O58 O 0.6172(15) 0.3210(14) 1.1187(12) 0.183(7) Uani 0.75 1 d D U P I 1
N99 N 0.535(4) 0.045(2) 0.451(2) 0.140(14) Uani 0.25 1 d D U P J -2
O97 O 0.556(3) -0.012(2) 0.4169(18) 0.130(11) Uani 0.25 1 d D U P J -2
O98 O 0.561(3) 0.124(2) 0.418(2) 0.157(13) Uani 0.25 1 d D U P J -2
O99 O 0.488(2) 0.022(3) 0.5170(17) 0.135(12) Uani 0.25 1 d D U P J -2
O104 O 0.854(3) 0.395(3) 0.2257(18) 0.115(12) Uani 0.25 1 d . U P K 4
O105 O 0.816(2) 0.252(3) 0.302(2) 0.098(9) Uani 0.25 1 d . U P L 2
O106 O 0.760(3) 0.140(2) 0.385(2) 0.109(11) Uani 0.25 1 d . U P M 5
O107 O 0.818(4) 0.186(4) 0.364(3) 0.145(16) Uani 0.25 1 d . U P N 6
O108 O 0.781(4) 0.196(5) 0.317(4) 0.12(3) Uani 0.125 1 d . U P O 1


_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
Yb1 O18 2.238(5) . ?
Yb1 O2 2.267(4) . ?
Yb1 O11 2.268(4) . ?
Yb1 O15 2.276(4) . ?
Yb1 O8 2.294(4) . ?
Yb1 O5 2.319(4) . ?
Yb1 O17 2.355(4) . ?
Yb1 O14 2.356(4) . ?
Yb1 C42 3.098(8) . ?
Yb1 C35 3.107(6) . ?
Yb1 Ga4 3.3885(8) . ?
Yb1 Ga2 3.3989(8) . ?
Ga1 O1 1.883(4) . ?
Ga1 O12 1.951(5) . ?
Ga1 O11 1.956(4) . ?
Ga1 N1 1.980(6) . ?
Ga1 N7 2.147(5) . ?
Ga1 N11 2.179(5) . ?
Ga3 O7 1.853(4) . ?
Ga3 O5 1.927(4) . ?
Ga3 O6 1.935(5) . ?
Ga3 N9 1.961(6) . ?
Ga3 N3 1.970(6) . ?
Ga4 O10 1.872(5) . ?
Ga4 O8 1.983(4) . ?
Ga4 O9 1.987(4) . ?
Ga4 N4 2.032(5) . ?
Ga4 O14 2.033(4) . ?
Ga4 N10 2.106(5) . ?
Ga2 O4 1.866(5) . ?
Ga2 O2 1.967(5) . ?
Ga2 O3 1.978(5) . ?
Ga2 N2 2.030(5) . ?
Ga2 O17 2.035(4) . ?
Ga2 N8 2.080(5) . ?
O1 C1 1.342(7) . ?
C1 C2 1.399(9) . ?
C1 C6 1.417(10) . ?
C2 C3 1.375(10) . ?
C2 H2A 0.9500 . ?
C3 C4 1.379(12) . ?
C3 H3A 0.9500 . ?
C4 C5 1.374(11) . ?
C4 H4A 0.9500 . ?
C5 C6 1.395(9) . ?
C5 H5A 0.9500 . ?
C6 C7 1.467(10) . ?
C7 O3 1.282(8) . ?
C7 N1 1.324(8) . ?
N1 O2 1.408(7) . ?
O4 C8 1.333(8) . ?
C8 C13 1.407(10) . ?
C8 C9 1.410(10) . ?
C9 C10 1.384(11) . ?
C9 H9A 0.9500 . ?
C10 C11 1.388(12) . ?
C10 H10A 0.9500 . ?
C11 C12 1.364(11) . ?
C11 H11A 0.9500 . ?
C12 C13 1.408(9) . ?
C12 H12A 0.9500 . ?
C13 C14 1.460(10) . ?
C14 O6 1.300(8) . ?
C14 N2 1.314(8) . ?
N2 O5 1.409(7) . ?
O7 C15 1.319(9) . ?
C15 C16 1.411(9) . ?
C15 C20 1.418(10) . ?
C16 C17 1.381(12) . ?
C16 H16A 0.9500 . ?
C17 C18 1.374(12) . ?
C17 H17A 0.9500 . ?
C18 C19 1.387(10) . ?
C18 H18A 0.9500 . ?
C19 C20 1.398(10) . ?
C19 H19A 0.9500 . ?
C20 C21 1.478(9) . ?
C21 O9 1.295(8) . ?
C21 N3 1.312(9) . ?
N3 O8 1.408(6) . ?
O10 C22 1.348(9) . ?
C22 C23 1.405(10) . ?
C22 C27 1.413(9) . ?
C23 C24 1.370(12) . ?
C23 H23A 0.9500 . ?
C24 C25 1.400(11) . ?
C24 H24A 0.9500 . ?
C25 C26 1.373(10) . ?
C25 H25A 0.9500 . ?
C26 C27 1.388(10) . ?
C26 H26A 0.9500 . ?
C27 C28 1.482(9) . ?
C28 O12 1.288(7) . ?
C28 N4 1.291(8) . ?
N4 O11 1.403(7) . ?
O15 C35 1.274(9) . ?
O13 C29 1.271(13) . ?
C29 C34 1.392(12) . ?
C29 C30 1.410(11) . ?
C29 H29A 0.9500 . ?
C30 C31 1.392(18) . ?
C30 H30A 0.9500 . ?
C31 C32 1.377(19) . ?
C31 H31A 0.9500 . ?
C32 C33 1.394(13) . ?
C32 H32A 0.9500 . ?
C33 O13A 1.23(3) . ?
C33 C34 1.421(14) . ?
C33 H33A 0.9500 . ?
C34 C35 1.486(9) . ?
C35 N5 1.315(9) . ?
N5 O14 1.384(6) . ?
N5 H5B 0.8800 . ?
O17 N6 1.386(7) . ?
O18 C42 1.269(10) . ?
N6 C42 1.327(11) . ?
N6 H6A 0.8800 . ?
C42 C41A 1.464(14) . ?
C42 C41 1.490(15) . ?
N7 C43 1.318(10) . ?
N7 C47 1.346(10) . ?
C43 C44 1.390(11) . ?
C43 H43A 0.9500 . ?
C44 C45 1.339(15) . ?
C44 H44A 0.9500 . ?
C45 C46 1.371(15) . ?
C45 H45A 0.9500 . ?
C46 C47 1.363(12) . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?
N8 C52 1.307(9) . ?
N8 C48 1.338(9) . ?
C48 C49 1.394(11) . ?
C48 H48A 0.9500 . ?
C49 C50 1.377(12) . ?
C49 H49A 0.9500 . ?
C50 C51 1.367(12) . ?
C50 H50A 0.9500 . ?
C51 C52 1.393(10) . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?
N9 C57 1.326(14) . ?
N9 C53 1.342(15) . ?
N11 C63 1.314(9) . ?
N11 C67 1.351(8) . ?
C53 C54 1.366(16) . ?
C53 H53A 0.9500 . ?
C54 C55 1.346(16) . ?
C54 H54A 0.9500 . ?
C55 C56 1.338(18) . ?
C55 H55A 0.9500 . ?
C56 C57 1.337(15) . ?
C56 H56A 0.9500 . ?
C57 H57A 0.9500 . ?
N10 C62 1.316(10) . ?
N10 C58 1.322(10) . ?
C58 C59 1.350(10) . ?
C58 H58A 0.9500 . ?
C59 C60 1.375(12) . ?
C59 H59A 0.9500 . ?
C62 C61 1.375(11) . ?
C62 H62A 0.9500 . ?
C63 C64 1.387(9) . ?
C63 H63A 0.9500 . ?
C64 C65 1.375(11) . ?
C64 H64A 0.9500 . ?
C65 C66 1.361(11) . ?
C65 H65A 0.9500 . ?
C66 C67 1.386(9) . ?
C66 H66A 0.9500 . ?
C67 H67A 0.9500 . ?
C60 C61 1.352(13) . ?
C60 H60A 0.9500 . ?
C61 H61A 0.9500 . ?
C36 O16 1.22(2) . ?
C36 C37 1.38(2) . ?
C36 C41 1.41(2) . ?
C37 C38 1.40(3) . ?
C37 H37A 0.9500 . ?
C38 C39 1.41(3) . ?
C38 H38A 0.9500 . ?
C39 C40 1.37(2) . ?
C39 H39A 0.9500 . ?
C40 C41 1.43(2) . ?
C40 H40A 0.9500 . ?
C36A O16A 1.25(2) . ?
C36A C37A 1.37(2) . ?
C36A C41A 1.41(2) . ?
C37A C38A 1.41(3) . ?
C37A H37B 0.9500 . ?
C38A C39A 1.41(3) . ?
C38A H38B 0.9500 . ?
C39A C40A 1.38(2) . ?
C39A H39B 0.9500 . ?
C40A C41A 1.42(2) . ?
C40A H40B 0.9500 . ?
N12 C68 1.30(2) . ?
N12 C72 1.303(17) . ?
C68 C69 1.40(2) . ?
C68 H68A 0.9500 . ?
C69 C70 1.38(3) . ?
C69 H69A 0.9500 . ?
C70 C71 1.33(2) . ?
C70 H70A 0.9500 . ?
C71 C72 1.366(19) . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?
C100 O100 1.40(3) . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C100 H10D 0.9800 . ?
O100 H100 0.8400 . ?
O10A C10A 1.447(18) . ?
O10A H10E 0.8400 . ?
C10A H10U 0.9800 . ?
C10A H10V 0.9800 . ?
C10A H10W 0.9800 . ?
O10B C10B 1.42(3) . ?
O10B H10F 0.8400 . ?
C10B H10X 0.9800 . ?
C10B H10Y 0.9800 . ?
C10B H10Z 0.9800 . ?
N51 O56 1.280(15) . ?
N51 O57 1.290(16) . ?
N51 O58 1.294(16) . ?
N99 O98 1.281(17) . ?
N99 O99 1.281(17) . ?
N99 O97 1.292(17) . ?

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
O18 Yb1 O2 128.97(17) . . ?
O18 Yb1 O11 158.07(17) . . ?
O2 Yb1 O11 71.41(16) . . ?
O18 Yb1 O15 98.75(17) . . ?
O2 Yb1 O15 86.05(15) . . ?
O11 Yb1 O15 89.93(16) . . ?
O18 Yb1 O8 81.48(17) . . ?
O2 Yb1 O8 132.44(14) . . ?
O11 Yb1 O8 77.50(15) . . ?
O15 Yb1 O8 129.47(15) . . ?
O18 Yb1 O5 85.47(16) . . ?
O2 Yb1 O5 75.83(15) . . ?
O11 Yb1 O5 93.48(16) . . ?
O15 Yb1 O5 159.38(17) . . ?
O8 Yb1 O5 71.05(15) . . ?
O18 Yb1 O17 67.58(16) . . ?
O2 Yb1 O17 62.35(16) . . ?
O11 Yb1 O17 133.68(15) . . ?
O15 Yb1 O17 84.57(16) . . ?
O8 Yb1 O17 137.84(15) . . ?
O5 Yb1 O17 78.38(15) . . ?
O18 Yb1 O14 85.97(16) . . ?
O2 Yb1 O14 139.97(15) . . ?
O11 Yb1 O14 78.78(15) . . ?
O15 Yb1 O14 67.51(15) . . ?
O8 Yb1 O14 62.08(14) . . ?
O5 Yb1 O14 133.09(15) . . ?
O17 Yb1 O14 138.20(15) . . ?
O18 Yb1 C42 20.4(2) . . ?
O2 Yb1 C42 108.6(2) . . ?
O11 Yb1 C42 171.95(17) . . ?
O15 Yb1 C42 98.12(18) . . ?
O8 Yb1 C42 97.51(19) . . ?
O5 Yb1 C42 78.85(18) . . ?
O17 Yb1 C42 47.5(2) . . ?
O14 Yb1 C42 104.6(2) . . ?
O18 Yb1 C35 100.30(17) . . ?
O2 Yb1 C35 100.86(16) . . ?
O11 Yb1 C35 80.86(17) . . ?
O15 Yb1 C35 20.93(19) . . ?
O8 Yb1 C35 108.79(18) . . ?
O5 Yb1 C35 174.17(17) . . ?
O17 Yb1 C35 104.50(17) . . ?
O14 Yb1 C35 47.36(17) . . ?
C42 Yb1 C35 106.87(19) . . ?
O18 Yb1 Ga4 100.27(13) . . ?
O2 Yb1 Ga4 129.55(12) . . ?
O11 Yb1 Ga4 58.39(11) . . ?
O15 Yb1 Ga4 97.94(12) . . ?
O8 Yb1 Ga4 34.50(11) . . ?
O5 Yb1 Ga4 101.16(11) . . ?
O17 Yb1 Ga4 167.85(11) . . ?
O14 Yb1 Ga4 36.10(10) . . ?
C42 Yb1 Ga4 120.37(17) . . ?
C35 Yb1 Ga4 77.12(15) . . ?
O18 Yb1 Ga2 96.56(13) . . ?
O2 Yb1 Ga2 33.69(12) . . ?
O11 Yb1 Ga2 101.54(11) . . ?
O15 Yb1 Ga2 100.93(12) . . ?
O8 Yb1 Ga2 129.42(10) . . ?
O5 Yb1 Ga2 58.46(11) . . ?
O17 Yb1 Ga2 35.97(11) . . ?
O14 Yb1 Ga2 168.43(10) . . ?
C42 Yb1 Ga2 76.62(17) . . ?
C35 Yb1 Ga2 121.11(14) . . ?
Ga4 Yb1 Ga2 152.42(2) . . ?
O1 Ga1 O12 102.01(19) . . ?
O1 Ga1 O11 174.03(18) . . ?
O12 Ga1 O11 82.01(18) . . ?
O1 Ga1 N1 91.0(2) . . ?
O12 Ga1 N1 167.03(18) . . ?
O11 Ga1 N1 85.05(19) . . ?
O1 Ga1 N7 89.85(18) . . ?
O12 Ga1 N7 89.4(2) . . ?
O11 Ga1 N7 94.62(18) . . ?
N1 Ga1 N7 90.8(2) . . ?
O1 Ga1 N11 86.77(19) . . ?
O12 Ga1 N11 87.93(19) . . ?
O11 Ga1 N11 88.98(18) . . ?
N1 Ga1 N11 92.7(2) . . ?
N7 Ga1 N11 175.2(2) . . ?
O7 Ga3 O5 142.4(2) . . ?
O7 Ga3 O6 92.67(19) . . ?
O5 Ga3 O6 81.20(18) . . ?
O7 Ga3 N9 107.3(2) . . ?
O5 Ga3 N9 110.1(2) . . ?
O6 Ga3 N9 94.4(3) . . ?
O7 Ga3 N3 91.2(2) . . ?
O5 Ga3 N3 83.84(19) . . ?
O6 Ga3 N3 160.1(2) . . ?
N9 Ga3 N3 103.1(3) . . ?
O10 Ga4 O8 179.10(19) . . ?
O10 Ga4 O9 100.2(2) . . ?
O8 Ga4 O9 79.90(18) . . ?
O10 Ga4 N4 87.6(2) . . ?
O8 Ga4 N4 91.55(19) . . ?
O9 Ga4 N4 93.73(19) . . ?
O10 Ga4 O14 106.50(19) . . ?
O8 Ga4 O14 73.32(16) . . ?
O9 Ga4 O14 153.18(18) . . ?
N4 Ga4 O14 85.52(19) . . ?
O10 Ga4 N10 89.1(2) . . ?
O8 Ga4 N10 91.8(2) . . ?
O9 Ga4 N10 93.37(19) . . ?
N4 Ga4 N10 172.6(2) . . ?
O14 Ga4 N10 89.1(2) . . ?
O10 Ga4 Yb1 138.42(15) . . ?
O8 Ga4 Yb1 40.93(12) . . ?
O9 Ga4 Yb1 112.63(14) . . ?
N4 Ga4 Yb1 66.28(15) . . ?
O14 Ga4 Yb1 43.07(12) . . ?
N10 Ga4 Yb1 112.68(17) . . ?
O4 Ga2 O2 176.1(2) . . ?
O4 Ga2 O3 96.1(2) . . ?
O2 Ga2 O3 80.73(17) . . ?
O4 Ga2 N2 87.8(2) . . ?
O2 Ga2 N2 90.36(19) . . ?
O3 Ga2 N2 98.1(2) . . ?
O4 Ga2 O17 109.8(2) . . ?
O2 Ga2 O17 73.44(16) . . ?
O3 Ga2 O17 154.10(18) . . ?
N2 Ga2 O17 84.10(19) . . ?
O4 Ga2 N8 90.0(2) . . ?
O2 Ga2 N8 92.4(2) . . ?
O3 Ga2 N8 91.2(2) . . ?
N2 Ga2 N8 170.7(2) . . ?
O17 Ga2 N8 88.11(19) . . ?
O4 Ga2 Yb1 141.68(16) . . ?
O2 Ga2 Yb1 39.75(11) . . ?
O3 Ga2 Yb1 114.63(14) . . ?
N2 Ga2 Yb1 66.47(14) . . ?
O17 Ga2 Yb1 42.82(12) . . ?
N8 Ga2 Yb1 110.70(16) . . ?
C1 O1 Ga1 123.2(4) . . ?
O1 C1 C2 117.1(6) . . ?
O1 C1 C6 124.7(6) . . ?
C2 C1 C6 118.2(6) . . ?
C3 C2 C1 121.6(7) . . ?
C3 C2 H2A 119.2 . . ?
C1 C2 H2A 119.2 . . ?
C2 C3 C4 119.7(7) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C5 C4 C3 120.3(7) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 121.1(7) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C5 C6 C1 119.0(6) . . ?
C5 C6 C7 116.2(6) . . ?
C1 C6 C7 124.8(5) . . ?
O3 C7 N1 120.5(6) . . ?
O3 C7 C6 120.7(5) . . ?
N1 C7 C6 118.8(6) . . ?
C7 N1 O2 114.0(5) . . ?
C7 N1 Ga1 127.5(5) . . ?
O2 N1 Ga1 117.9(3) . . ?
N1 O2 Ga2 111.5(3) . . ?
N1 O2 Yb1 127.9(3) . . ?
Ga2 O2 Yb1 106.56(18) . . ?
C7 O3 Ga2 112.9(4) . . ?
C8 O4 Ga2 127.7(4) . . ?
O4 C8 C13 125.5(6) . . ?
O4 C8 C9 116.9(6) . . ?
C13 C8 C9 117.6(6) . . ?
C10 C9 C8 121.3(7) . . ?
C10 C9 H9A 119.4 . . ?
C8 C9 H9A 119.4 . . ?
C9 C10 C11 120.9(7) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
C12 C11 C10 118.3(7) . . ?
C12 C11 H11A 120.9 . . ?
C10 C11 H11A 120.9 . . ?
C11 C12 C13 122.7(7) . . ?
C11 C12 H12A 118.7 . . ?
C13 C12 H12A 118.7 . . ?
C8 C13 C12 119.1(6) . . ?
C8 C13 C14 123.4(6) . . ?
C12 C13 C14 117.5(6) . . ?
O6 C14 N2 120.4(6) . . ?
O6 C14 C13 121.0(6) . . ?
N2 C14 C13 118.7(6) . . ?
C14 N2 O5 112.3(5) . . ?
C14 N2 Ga2 130.9(5) . . ?
O5 N2 Ga2 116.8(3) . . ?
N2 O5 Ga3 112.8(3) . . ?
N2 O5 Yb1 115.3(3) . . ?
Ga3 O5 Yb1 127.8(2) . . ?
C14 O6 Ga3 112.6(4) . . ?
C15 O7 Ga3 128.7(4) . . ?
O7 C15 C16 116.8(6) . . ?
O7 C15 C20 125.8(5) . . ?
C16 C15 C20 117.4(7) . . ?
C17 C16 C15 121.9(7) . . ?
C17 C16 H16A 119.1 . . ?
C15 C16 H16A 119.1 . . ?
C18 C17 C16 120.1(7) . . ?
C18 C17 H17A 119.9 . . ?
C16 C17 H17A 119.9 . . ?
C17 C18 C19 119.7(8) . . ?
C17 C18 H18A 120.1 . . ?
C19 C18 H18A 120.1 . . ?
C18 C19 C20 121.4(7) . . ?
C18 C19 H19A 119.3 . . ?
C20 C19 H19A 119.3 . . ?
C19 C20 C15 119.4(6) . . ?
C19 C20 C21 117.0(6) . . ?
C15 C20 C21 123.5(6) . . ?
O9 C21 N3 121.6(5) . . ?
O9 C21 C20 120.0(6) . . ?
N3 C21 C20 118.5(6) . . ?
C21 N3 O8 113.1(5) . . ?
C21 N3 Ga3 131.5(4) . . ?
O8 N3 Ga3 115.4(4) . . ?
N3 O8 Ga4 112.5(4) . . ?
N3 O8 Yb1 124.4(3) . . ?
Ga4 O8 Yb1 104.58(17) . . ?
C21 O9 Ga4 112.4(4) . . ?
C22 O10 Ga4 127.4(4) . . ?
O10 C22 C23 117.2(6) . . ?
O10 C22 C27 125.1(6) . . ?
C23 C22 C27 117.7(7) . . ?
C24 C23 C22 122.0(7) . . ?
C24 C23 H23A 119.0 . . ?
C22 C23 H23A 119.0 . . ?
C23 C24 C25 120.3(7) . . ?
C23 C24 H24A 119.9 . . ?
C25 C24 H24A 119.9 . . ?
C26 C25 C24 118.2(7) . . ?
C26 C25 H25A 120.9 . . ?
C24 C25 H25A 120.9 . . ?
C25 C26 C27 122.9(7) . . ?
C25 C26 H26A 118.5 . . ?
C27 C26 H26A 118.5 . . ?
C26 C27 C22 118.9(6) . . ?
C26 C27 C28 118.3(6) . . ?
C22 C27 C28 122.7(6) . . ?
O12 C28 N4 123.3(5) . . ?
O12 C28 C27 118.2(5) . . ?
N4 C28 C27 118.4(5) . . ?
C28 N4 O11 113.3(5) . . ?
C28 N4 Ga4 131.0(4) . . ?
O11 N4 Ga4 115.7(4) . . ?
N4 O11 Ga1 110.5(3) . . ?
N4 O11 Yb1 117.7(3) . . ?
Ga1 O11 Yb1 131.3(2) . . ?
C28 O12 Ga1 110.3(4) . . ?
C35 O15 Yb1 119.5(4) . . ?
O13 C29 C34 125.1(7) . . ?
O13 C29 C30 115.4(9) . . ?
C34 C29 C30 119.4(10) . . ?
C34 C29 H29A 120.3 . . ?
C30 C29 H29A 120.3 . . ?
C31 C30 C29 119.0(10) . . ?
C31 C30 H30A 120.5 . . ?
C29 C30 H30A 120.5 . . ?
C32 C31 C30 121.6(8) . . ?
C32 C31 H31A 119.2 . . ?
C30 C31 H31A 119.2 . . ?
C31 C32 C33 120.7(11) . . ?
C31 C32 H32A 119.6 . . ?
C33 C32 H32A 119.6 . . ?
O13A C33 C32 121.1(15) . . ?
O13A C33 C34 119.8(12) . . ?
C32 C33 C34 118.1(11) . . ?
C32 C33 H33A 120.9 . . ?
C34 C33 H33A 120.9 . . ?
C29 C34 C33 121.1(7) . . ?
C29 C34 C35 118.4(8) . . ?
C33 C34 C35 120.5(8) . . ?
O15 C35 N5 119.7(6) . . ?
O15 C35 C34 120.2(7) . . ?
N5 C35 C34 120.1(6) . . ?
O15 C35 Yb1 39.6(3) . . ?
N5 C35 Yb1 80.8(4) . . ?
C34 C35 Yb1 158.5(5) . . ?
C35 N5 O14 116.8(5) . . ?
C35 N5 H5B 121.6 . . ?
O14 N5 H5B 121.6 . . ?
N5 O14 Ga4 121.1(4) . . ?
N5 O14 Yb1 113.6(3) . . ?
Ga4 O14 Yb1 100.83(16) . . ?
N6 O17 Ga2 120.7(4) . . ?
N6 O17 Yb1 114.3(3) . . ?
Ga2 O17 Yb1 101.21(17) . . ?
C42 O18 Yb1 121.6(5) . . ?
C42 N6 O17 115.9(6) . . ?
C42 N6 H6A 122.1 . . ?
O17 N6 H6A 122.1 . . ?
O18 C42 N6 119.3(7) . . ?
O18 C42 C41A 126.2(11) . . ?
N6 C42 C41A 113.9(11) . . ?
O18 C42 C41 112.1(10) . . ?
N6 C42 C41 128.0(11) . . ?
O18 C42 Yb1 37.9(3) . . ?
N6 C42 Yb1 81.6(4) . . ?
C41A C42 Yb1 160.2(10) . . ?
C41 C42 Yb1 150.0(9) . . ?
C43 N7 C47 116.6(6) . . ?
C43 N7 Ga1 123.4(5) . . ?
C47 N7 Ga1 119.9(5) . . ?
N7 C43 C44 121.9(9) . . ?
N7 C43 H43A 119.1 . . ?
C44 C43 H43A 119.1 . . ?
C45 C44 C43 121.6(9) . . ?
C45 C44 H44A 119.2 . . ?
C43 C44 H44A 119.2 . . ?
C44 C45 C46 116.6(7) . . ?
C44 C45 H45A 121.7 . . ?
C46 C45 H45A 121.7 . . ?
C47 C46 C45 120.2(9) . . ?
C47 C46 H46A 119.9 . . ?
C45 C46 H46A 119.9 . . ?
N7 C47 C46 123.1(9) . . ?
N7 C47 H47A 118.5 . . ?
C46 C47 H47A 118.5 . . ?
C52 N8 C48 119.4(6) . . ?
C52 N8 Ga2 121.2(5) . . ?
C48 N8 Ga2 119.2(5) . . ?
N8 C48 C49 121.7(8) . . ?
N8 C48 H48A 119.1 . . ?
C49 C48 H48A 119.1 . . ?
C50 C49 C48 118.7(7) . . ?
C50 C49 H49A 120.7 . . ?
C48 C49 H49A 120.7 . . ?
C51 C50 C49 118.8(7) . . ?
C51 C50 H50A 120.6 . . ?
C49 C50 H50A 120.6 . . ?
C50 C51 C52 119.4(8) . . ?
C50 C51 H51A 120.3 . . ?
C52 C51 H51A 120.3 . . ?
N8 C52 C51 122.0(7) . . ?
N8 C52 H52A 119.0 . . ?
C51 C52 H52A 119.0 . . ?
C57 N9 C53 116.7(8) . . ?
C57 N9 Ga3 120.1(7) . . ?
C53 N9 Ga3 123.2(7) . . ?
C63 N11 C67 118.5(5) . . ?
C63 N11 Ga1 120.5(4) . . ?
C67 N11 Ga1 120.8(4) . . ?
N9 C53 C54 124.0(12) . . ?
N9 C53 H53A 118.0 . . ?
C54 C53 H53A 118.0 . . ?
C55 C54 C53 113.3(12) . . ?
C55 C54 H54A 123.3 . . ?
C53 C54 H54A 123.3 . . ?
C56 C55 C54 126.1(11) . . ?
C56 C55 H55A 116.9 . . ?
C54 C55 H55A 116.9 . . ?
C57 C56 C55 115.4(12) . . ?
C57 C56 H56A 122.3 . . ?
C55 C56 H56A 122.3 . . ?
N9 C57 C56 124.1(13) . . ?
N9 C57 H57A 117.9 . . ?
C56 C57 H57A 117.9 . . ?
C62 N10 C58 117.8(6) . . ?
C62 N10 Ga4 122.3(6) . . ?
C58 N10 Ga4 119.8(5) . . ?
N10 C58 C59 123.9(8) . . ?
N10 C58 H58A 118.1 . . ?
C59 C58 H58A 118.1 . . ?
C58 C59 C60 118.5(8) . . ?
C58 C59 H59A 120.8 . . ?
C60 C59 H59A 120.8 . . ?
N10 C62 C61 121.7(9) . . ?
N10 C62 H62A 119.1 . . ?
C61 C62 H62A 119.1 . . ?
N11 C63 C64 122.3(7) . . ?
N11 C63 H63A 118.9 . . ?
C64 C63 H63A 118.9 . . ?
C65 C64 C63 120.0(7) . . ?
C65 C64 H64A 120.0 . . ?
C63 C64 H64A 120.0 . . ?
C66 C65 C64 117.5(6) . . ?
C66 C65 H65A 121.2 . . ?
C64 C65 H65A 121.2 . . ?
C65 C66 C67 120.4(6) . . ?
C65 C66 H66A 119.8 . . ?
C67 C66 H66A 119.8 . . ?
N11 C67 C66 121.3(6) . . ?
N11 C67 H67A 119.3 . . ?
C66 C67 H67A 119.3 . . ?
C61 C60 C59 118.1(7) . . ?
C61 C60 H60A 121.0 . . ?
C59 C60 H60A 121.0 . . ?
C60 C61 C62 120.1(8) . . ?
C60 C61 H61A 120.0 . . ?
C62 C61 H61A 120.0 . . ?
O16 C36 C37 120.1(17) . . ?
O16 C36 C41 116.5(15) . . ?
C37 C36 C41 123.0(17) . . ?
C36 C37 C38 117.0(17) . . ?
C36 C37 H37A 121.5 . . ?
C38 C37 H37A 121.5 . . ?
C37 C38 C39 123.8(17) . . ?
C37 C38 H38A 118.1 . . ?
C39 C38 H38A 118.1 . . ?
C40 C39 C38 116.5(19) . . ?
C40 C39 H39A 121.7 . . ?
C38 C39 H39A 121.7 . . ?
C39 C40 C41 123.0(18) . . ?
C39 C40 H40A 118.5 . . ?
C41 C40 H40A 118.5 . . ?
C36 C41 C40 116.5(14) . . ?
C36 C41 C42 122.5(15) . . ?
C40 C41 C42 120.8(14) . . ?
O16A C36A C37A 119.3(17) . . ?
O16A C36A C41A 119.9(15) . . ?
C37A C36A C41A 120.7(17) . . ?
C36A C37A C38A 117.3(18) . . ?
C36A C37A H37B 121.3 . . ?
C38A C37A H37B 121.3 . . ?
C39A C38A C37A 124.8(18) . . ?
C39A C38A H38B 117.6 . . ?
C37A C38A H38B 117.6 . . ?
C40A C39A C38A 115(2) . . ?
C40A C39A H39B 122.3 . . ?
C38A C39A H39B 122.3 . . ?
C39A C40A C41A 122.5(19) . . ?
C39A C40A H40B 118.7 . . ?
C41A C40A H40B 118.7 . . ?
C40A C41A C36A 118.7(14) . . ?
C40A C41A C42 126.9(15) . . ?
C36A C41A C42 114.3(14) . . ?
C68 N12 C72 117.1(13) . . ?
N12 C68 C69 120.7(18) . . ?
N12 C68 H68A 119.6 . . ?
C69 C68 H68A 119.6 . . ?
C70 C69 C68 120(2) . . ?
C70 C69 H69A 120.0 . . ?
C68 C69 H69A 120.0 . . ?
C71 C70 C69 117.9(16) . . ?
C71 C70 H70A 121.0 . . ?
C69 C70 H70A 121.0 . . ?
C70 C71 C72 117.4(16) . . ?
C70 C71 H71A 121.3 . . ?
C72 C71 H71A 121.3 . . ?
N12 C72 C71 126.6(16) . . ?
N12 C72 H72A 116.7 . . ?
C71 C72 H72A 116.7 . . ?
O100 C100 H10B 109.5 . . ?
O100 C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
O100 C100 H10D 109.5 . . ?
H10B C100 H10D 109.5 . . ?
H10C C100 H10D 109.5 . . ?
C100 O100 H100 109.5 . . ?
C10A O10A H10E 109.5 . . ?
O10A C10A H10U 109.5 . . ?
O10A C10A H10V 109.5 . . ?
H10U C10A H10V 109.5 . . ?
O10A C10A H10W 109.5 . . ?
H10U C10A H10W 109.5 . . ?
H10V C10A H10W 109.5 . . ?
C10B O10B H10F 109.5 . . ?
O10B C10B H10X 109.5 . . ?
O10B C10B H10Y 109.5 . . ?
H10X C10B H10Y 109.5 . . ?
O10B C10B H10Z 109.5 . . ?
H10X C10B H10Z 109.5 . . ?
H10Y C10B H10Z 109.5 . . ?
O56 N51 O57 117.1(13) . . ?
O56 N51 O58 121.0(13) . . ?
O57 N51 O58 121.7(13) . . ?
O98 N99 O99 121.3(14) . . ?
O98 N99 O97 119.2(14) . . ?
O99 N99 O97 119.5(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O12 Ga1 O1 C1 -146.2(4) . . . . ?
N1 Ga1 O1 C1 33.7(5) . . . . ?
N7 Ga1 O1 C1 124.4(5) . . . . ?
N11 Ga1 O1 C1 -59.0(5) . . . . ?
Ga1 O1 C1 C2 155.8(4) . . . . ?
Ga1 O1 C1 C6 -26.4(8) . . . . ?
O1 C1 C2 C3 178.8(6) . . . . ?
C6 C1 C2 C3 0.8(10) . . . . ?
C1 C2 C3 C4 -0.2(11) . . . . ?
C2 C3 C4 C5 0.2(12) . . . . ?
C3 C4 C5 C6 -0.7(11) . . . . ?
C4 C5 C6 C1 1.2(10) . . . . ?
C4 C5 C6 C7 -177.9(6) . . . . ?
O1 C1 C6 C5 -179.1(6) . . . . ?
C2 C1 C6 C5 -1.3(9) . . . . ?
O1 C1 C6 C7 0.0(9) . . . . ?
C2 C1 C6 C7 177.8(6) . . . . ?
C5 C6 C7 O3 6.9(8) . . . . ?
C1 C6 C7 O3 -172.1(5) . . . . ?
C5 C6 C7 N1 -174.5(5) . . . . ?
C1 C6 C7 N1 6.5(9) . . . . ?
O3 C7 N1 O2 2.8(7) . . . . ?
C6 C7 N1 O2 -175.8(5) . . . . ?
O3 C7 N1 Ga1 -167.7(4) . . . . ?
C6 C7 N1 Ga1 13.6(8) . . . . ?
C7 N1 O2 Ga2 -5.9(5) . . . . ?
Ga1 N1 O2 Ga2 165.6(2) . . . . ?
C7 N1 O2 Yb1 -140.0(4) . . . . ?
Ga1 N1 O2 Yb1 31.6(5) . . . . ?
N1 C7 O3 Ga2 1.8(7) . . . . ?
C6 C7 O3 Ga2 -179.6(4) . . . . ?
O3 Ga2 O4 C8 -70.7(6) . . . . ?
N2 Ga2 O4 C8 27.2(6) . . . . ?
O17 Ga2 O4 C8 110.2(6) . . . . ?
N8 Ga2 O4 C8 -161.8(6) . . . . ?
Yb1 Ga2 O4 C8 73.4(6) . . . . ?
Ga2 O4 C8 C13 -26.0(10) . . . . ?
Ga2 O4 C8 C9 156.0(5) . . . . ?
O4 C8 C9 C10 175.0(7) . . . . ?
C13 C8 C9 C10 -3.2(11) . . . . ?
C8 C9 C10 C11 0.0(12) . . . . ?
C9 C10 C11 C12 2.1(13) . . . . ?
C10 C11 C12 C13 -1.0(13) . . . . ?
O4 C8 C13 C12 -173.8(7) . . . . ?
C9 C8 C13 C12 4.2(10) . . . . ?
O4 C8 C13 C14 4.5(11) . . . . ?
C9 C8 C13 C14 -177.5(7) . . . . ?
C11 C12 C13 C8 -2.2(12) . . . . ?
C11 C12 C13 C14 179.4(7) . . . . ?
C8 C13 C14 O6 -175.1(6) . . . . ?
C12 C13 C14 O6 3.2(10) . . . . ?
C8 C13 C14 N2 4.2(10) . . . . ?
C12 C13 C14 N2 -177.5(6) . . . . ?
O6 C14 N2 O5 3.5(9) . . . . ?
C13 C14 N2 O5 -175.9(6) . . . . ?
O6 C14 N2 Ga2 -173.0(5) . . . . ?
C13 C14 N2 Ga2 7.7(9) . . . . ?
C14 N2 O5 Ga3 3.3(6) . . . . ?
Ga2 N2 O5 Ga3 -179.7(2) . . . . ?
C14 N2 O5 Yb1 162.7(4) . . . . ?
Ga2 N2 O5 Yb1 -20.3(5) . . . . ?
N2 C14 O6 Ga3 -8.5(8) . . . . ?
C13 C14 O6 Ga3 170.8(5) . . . . ?
O5 Ga3 O7 C15 -72.1(6) . . . . ?
O6 Ga3 O7 C15 -151.1(5) . . . . ?
N9 Ga3 O7 C15 113.5(5) . . . . ?
N3 Ga3 O7 C15 9.4(5) . . . . ?
Ga3 O7 C15 C16 172.7(4) . . . . ?
Ga3 O7 C15 C20 -7.6(9) . . . . ?
O7 C15 C16 C17 -175.8(6) . . . . ?
C20 C15 C16 C17 4.4(10) . . . . ?
C15 C16 C17 C18 -2.9(11) . . . . ?
C16 C17 C18 C19 0.6(12) . . . . ?
C17 C18 C19 C20 0.0(12) . . . . ?
C18 C19 C20 C15 1.6(10) . . . . ?
C18 C19 C20 C21 179.2(7) . . . . ?
O7 C15 C20 C19 176.6(6) . . . . ?
C16 C15 C20 C19 -3.7(9) . . . . ?
O7 C15 C20 C21 -0.8(10) . . . . ?
C16 C15 C20 C21 178.9(6) . . . . ?
C19 C20 C21 O9 5.7(9) . . . . ?
C15 C20 C21 O9 -176.8(6) . . . . ?
C19 C20 C21 N3 -173.9(6) . . . . ?
C15 C20 C21 N3 3.5(9) . . . . ?
O9 C21 N3 O8 -1.5(8) . . . . ?
C20 C21 N3 O8 178.2(5) . . . . ?
O9 C21 N3 Ga3 -177.9(4) . . . . ?
C20 C21 N3 Ga3 1.8(9) . . . . ?
C21 N3 O8 Ga4 -4.1(6) . . . . ?
Ga3 N3 O8 Ga4 172.9(2) . . . . ?
C21 N3 O8 Yb1 -132.0(4) . . . . ?
Ga3 N3 O8 Yb1 45.0(5) . . . . ?
N3 C21 O9 Ga4 6.3(7) . . . . ?
C20 C21 O9 Ga4 -173.4(4) . . . . ?
O9 Ga4 O10 C22 -64.7(5) . . . . ?
N4 Ga4 O10 C22 28.7(5) . . . . ?
O14 Ga4 O10 C22 113.3(5) . . . . ?
N10 Ga4 O10 C22 -157.9(5) . . . . ?
Yb1 Ga4 O10 C22 77.8(6) . . . . ?
Ga4 O10 C22 C23 162.4(5) . . . . ?
Ga4 O10 C22 C27 -19.6(9) . . . . ?
O10 C22 C23 C24 -178.7(7) . . . . ?
C27 C22 C23 C24 3.1(11) . . . . ?
C22 C23 C24 C25 -0.5(13) . . . . ?
C23 C24 C25 C26 -0.4(13) . . . . ?
C24 C25 C26 C27 -1.5(12) . . . . ?
C25 C26 C27 C22 4.1(10) . . . . ?
C25 C26 C27 C28 -171.3(7) . . . . ?
O10 C22 C27 C26 177.2(6) . . . . ?
C23 C22 C27 C26 -4.8(9) . . . . ?
O10 C22 C27 C28 -7.6(10) . . . . ?
C23 C22 C27 C28 170.4(6) . . . . ?
C26 C27 C28 O12 10.3(8) . . . . ?
C22 C27 C28 O12 -164.9(6) . . . . ?
C26 C27 C28 N4 -172.8(6) . . . . ?
C22 C27 C28 N4 11.9(9) . . . . ?
O12 C28 N4 O11 3.7(8) . . . . ?
C27 C28 N4 O11 -173.0(5) . . . . ?
O12 C28 N4 Ga4 -174.0(4) . . . . ?
C27 C28 N4 Ga4 9.3(8) . . . . ?
C28 N4 O11 Ga1 -7.4(5) . . . . ?
Ga4 N4 O11 Ga1 170.6(2) . . . . ?
C28 N4 O11 Yb1 165.4(4) . . . . ?
Ga4 N4 O11 Yb1 -16.6(5) . . . . ?
N4 C28 O12 Ga1 2.1(7) . . . . ?
C27 C28 O12 Ga1 178.8(4) . . . . ?
O13 C29 C30 C31 175.6(9) . . . . ?
C34 C29 C30 C31 -2.2(12) . . . . ?
C29 C30 C31 C32 0.0(16) . . . . ?
C30 C31 C32 C33 1.7(18) . . . . ?
C31 C32 C33 O13A -170(2) . . . . ?
C31 C32 C33 C34 -1.3(16) . . . . ?
O13 C29 C34 C33 -174.9(9) . . . . ?
C30 C29 C34 C33 2.6(12) . . . . ?
O13 C29 C34 C35 3.3(12) . . . . ?
C30 C29 C34 C35 -179.2(7) . . . . ?
O13A C33 C34 C29 168(2) . . . . ?
C32 C33 C34 C29 -0.9(14) . . . . ?
O13A C33 C34 C35 -10(2) . . . . ?
C32 C33 C34 C35 -179.1(9) . . . . ?
Yb1 O15 C35 N5 12.0(8) . . . . ?
Yb1 O15 C35 C34 -170.0(5) . . . . ?
C29 C34 C35 O15 -18.4(10) . . . . ?
C33 C34 C35 O15 159.9(7) . . . . ?
C29 C34 C35 N5 159.6(7) . . . . ?
C33 C34 C35 N5 -22.2(11) . . . . ?
C29 C34 C35 Yb1 -35.9(18) . . . . ?
C33 C34 C35 Yb1 142.4(12) . . . . ?
O15 C35 N5 O14 2.5(9) . . . . ?
C34 C35 N5 O14 -175.5(6) . . . . ?
Yb1 C35 N5 O14 10.2(5) . . . . ?
C35 N5 O14 Ga4 -134.7(5) . . . . ?
C35 N5 O14 Yb1 -14.5(7) . . . . ?
Ga2 O17 N6 C42 -131.4(5) . . . . ?
Yb1 O17 N6 C42 -10.3(7) . . . . ?
Yb1 O18 C42 N6 7.5(9) . . . . ?
Yb1 O18 C42 C41A -163.0(10) . . . . ?
Yb1 O18 C42 C41 179.4(9) . . . . ?
O17 N6 C42 O18 2.5(9) . . . . ?
O17 N6 C42 C41A 174.2(9) . . . . ?
O17 N6 C42 C41 -167.9(11) . . . . ?
O17 N6 C42 Yb1 7.2(5) . . . . ?
C47 N7 C43 C44 -1.7(13) . . . . ?
Ga1 N7 C43 C44 -178.5(7) . . . . ?
N7 C43 C44 C45 1.9(16) . . . . ?
C43 C44 C45 C46 -0.5(16) . . . . ?
C44 C45 C46 C47 -0.9(16) . . . . ?
C43 N7 C47 C46 0.2(15) . . . . ?
Ga1 N7 C47 C46 177.1(9) . . . . ?
C45 C46 C47 N7 1.1(18) . . . . ?
C52 N8 C48 C49 2.1(13) . . . . ?
Ga2 N8 C48 C49 -173.5(7) . . . . ?
N8 C48 C49 C50 -1.0(15) . . . . ?
C48 C49 C50 C51 0.1(14) . . . . ?
C49 C50 C51 C52 -0.3(14) . . . . ?
C48 N8 C52 C51 -2.3(13) . . . . ?
Ga2 N8 C52 C51 173.2(7) . . . . ?
C50 C51 C52 N8 1.4(14) . . . . ?
C57 N9 C53 C54 7.5(19) . . . . ?
Ga3 N9 C53 C54 -171.9(11) . . . . ?
N9 C53 C54 C55 -7(2) . . . . ?
C53 C54 C55 C56 2(2) . . . . ?
C54 C55 C56 C57 2(2) . . . . ?
C53 N9 C57 C56 -3.4(16) . . . . ?
Ga3 N9 C57 C56 176.0(10) . . . . ?
C55 C56 C57 N9 -0.9(19) . . . . ?
C62 N10 C58 C59 1.3(11) . . . . ?
Ga4 N10 C58 C59 -176.1(6) . . . . ?
N10 C58 C59 C60 -1.0(12) . . . . ?
C58 N10 C62 C61 -0.5(12) . . . . ?
Ga4 N10 C62 C61 176.8(7) . . . . ?
C67 N11 C63 C64 -0.7(10) . . . . ?
Ga1 N11 C63 C64 174.0(5) . . . . ?
N11 C63 C64 C65 0.2(11) . . . . ?
C63 C64 C65 C66 0.6(11) . . . . ?
C64 C65 C66 C67 -0.9(10) . . . . ?
C63 N11 C67 C66 0.4(9) . . . . ?
Ga1 N11 C67 C66 -174.3(5) . . . . ?
C65 C66 C67 N11 0.4(10) . . . . ?
C58 C59 C60 C61 0.0(12) . . . . ?
C59 C60 C61 C62 0.7(14) . . . . ?
N10 C62 C61 C60 -0.5(15) . . . . ?
O16 C36 C37 C38 -175(2) . . . . ?
C41 C36 C37 C38 -2(4) . . . . ?
C36 C37 C38 C39 0(4) . . . . ?
C37 C38 C39 C40 1(3) . . . . ?
C38 C39 C40 C41 1(3) . . . . ?
O16 C36 C41 C40 177(2) . . . . ?
C37 C36 C41 C40 3(3) . . . . ?
O16 C36 C41 C42 2(3) . . . . ?
C37 C36 C41 C42 -171(2) . . . . ?
C39 C40 C41 C36 -3(3) . . . . ?
C39 C40 C41 C42 171.9(19) . . . . ?
O18 C42 C41 C36 -175.5(16) . . . . ?
N6 C42 C41 C36 -5(2) . . . . ?
Yb1 C42 C41 C36 -174.8(12) . . . . ?
O18 C42 C41 C40 10(2) . . . . ?
N6 C42 C41 C40 -179.2(15) . . . . ?
Yb1 C42 C41 C40 11(3) . . . . ?
O16A C36A C37A C38A 175.3(17) . . . . ?
C41A C36A C37A C38A -2.3(16) . . . . ?
C36A C37A C38A C39A -2(2) . . . . ?
C37A C38A C39A C40A 0(4) . . . . ?
C38A C39A C40A C41A 5(5) . . . . ?
C39A C40A C41A C36A -9(4) . . . . ?
C39A C40A C41A C42 174(3) . . . . ?
O16A C36A C41A C40A -170(2) . . . . ?
C37A C36A C41A C40A 7(3) . . . . ?
O16A C36A C41A C42 8(2) . . . . ?
C37A C36A C41A C42 -174.8(14) . . . . ?
O18 C42 C41A C40A 154.1(19) . . . . ?
N6 C42 C41A C40A -17(3) . . . . ?
Yb1 C42 C41A C40A 122(3) . . . . ?
O18 C42 C41A C36A -24(2) . . . . ?
N6 C42 C41A C36A 165.3(12) . . . . ?
Yb1 C42 C41A C36A -56(3) . . . . ?
C72 N12 C68 C69 -3(3) . . . . ?
N12 C68 C69 C70 6(4) . . . . ?
C68 C69 C70 C71 -4(4) . . . . ?
C69 C70 C71 C72 1(3) . . . . ?
C68 N12 C72 C71 0(3) . . . . ?
C70 C71 C72 N12 2(3) . . . . ?

_refine_diff_density_max         1.271
_refine_diff_density_min         -2.711
_refine_diff_density_rms         0.179

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_tn197_sq
_database_code_depnum_ccdc_archive 'CCDC 1965634'
loop_
_audit_author_name
_audit_author_address
'Jeff W. Kampf'
;University of Michigan
United States of America
;
_audit_update_record             
;
2019-11-15 deposited with the CCDC.	2020-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C62 H48 Ga4 N11 O21 Tb, 2(C5 H5 N) [+ solvent]'
_chemical_formula_sum            'C72 H58 Ga4 N13 O21 Tb'
_chemical_formula_weight         1879.11

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'
Ga Ga -1.2846 0.7763 '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'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   16.19696(19)
_cell_length_b                   16.7609(2)
_cell_length_c                   17.6368(2)
_cell_angle_alpha                95.7057(11)
_cell_angle_beta                 105.3324(11)
_cell_angle_gamma                110.4118(12)
_cell_volume                     4229.24(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    85(2)
_cell_measurement_reflns_used    77127
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      68.40

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_F_000             1876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    6.082
_shelx_estimated_absorpt_T_min   0.407
_shelx_estimated_absorpt_T_max   0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.45177
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.528
_oxdiff_exptl_absorpt_empirical_full_max 3.030
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      85(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus rotating anode'
_diffrn_measurement_device_type  'Rigaku Saturn944+ CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 29.257
_diffrn_reflns_number            133406
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.658
_diffrn_reflns_theta_max         73.989
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             16660
_reflns_number_gt                16316
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Five reflections were deemed to be affected by secondary extinction and/or
 beam stop truncation and were excluded from the refinement.

  A pyridine coordinated to Ga2 was disordered over two positions: (N230, C230 
 to C234) and (N240, C240 to C244) Restraints (SAME/SIMU/DELU/FLAT) were applied
 to resolve the disorder. Each component has was refined as having 50% occupancy.

 The structure contains large solvent accessible voids totalling 939 A^3     
 and 107 electrons per unit cell. This region had diffuse electron density
 and could not be modelled with any chemically reasonable moieties. The 
 program SQUEEZE was applied to remove the diffraction contribution from these
 solvents.
   

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0789P)²+6.2996P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         16660
_refine_ls_number_parameters     1057
_refine_ls_number_restraints     337
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1341
_refine_ls_wR_factor_gt          0.1332
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.048
_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_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 0.97035(2) 0.21047(2) 0.21266(2) 0.03662(8) Uani 1 1 d . . . . .
Ga1 Ga 0.81492(3) 0.22632(3) 0.04045(3) 0.03956(12) Uani 1 1 d . . . . .
Ga2 Ga 0.80389(3) -0.03423(3) 0.11610(3) 0.03660(11) Uani 1 1 d . . . . .
Ga3 Ga 0.98657(3) 0.11589(3) 0.38053(3) 0.03719(11) Uani 1 1 d . . . . .
Ga4 Ga 0.80003(3) 0.27445(3) 0.30233(3) 0.04024(12) Uani 1 1 d . . . . .
O1 O 0.87247(19) 0.20517(17) 0.29866(16) 0.0402(6) Uani 1 1 d . . . . .
O2 O 0.8199(2) 0.25592(18) 0.41061(18) 0.0469(6) Uani 1 1 d . . . . .
O3 O 1.0253(2) 0.15407(18) 0.49273(16) 0.0440(6) Uani 1 1 d . . . . .
O4 O 0.94467(18) 0.08083(15) 0.26232(16) 0.0363(5) Uani 1 1 d . . . . .
O5 O 0.88987(19) -0.00162(17) 0.36608(16) 0.0407(6) Uani 1 1 d . . . . .
O6 O 0.7455(2) -0.15173(17) 0.12369(17) 0.0447(6) Uani 1 1 d . . . . .
O7 O 0.85482(18) 0.09031(16) 0.11482(15) 0.0381(5) Uani 1 1 d . . . . .
O8 O 0.75558(19) -0.04255(17) 0.00076(16) 0.0399(6) Uani 1 1 d . . . . .
O9 O 0.7710(2) 0.19729(18) -0.07312(17) 0.0461(6) Uani 1 1 d . . . . .
O10 O 0.95580(19) 0.25620(17) 0.08023(16) 0.0411(6) Uani 1 1 d . U . . .
O11 O 0.8606(2) 0.35159(19) 0.03849(18) 0.0499(7) Uani 1 1 d . U . . .
O12 O 1.1404(3) 0.4956(3) 0.1542(3) 0.0974(15) Uani 1 1 d . U . . .
H12A H 1.189767 0.529185 0.190157 0.146 Uiso 1 1 calc R U . . .
O13 O 1.06724(19) 0.21671(16) 0.34348(16) 0.0403(6) Uani 1 1 d . . . . .
O14 O 1.0454(2) 0.35188(18) 0.29427(18) 0.0464(6) Uani 1 1 d . . . . .
O15 O 1.2294(4) 0.4070(2) 0.5249(3) 0.0889(15) Uani 1 1 d . . . . .
H15 H 1.245775 0.425207 0.574813 0.133 Uiso 1 1 calc R U . . .
O16 O 0.84916(18) 0.25543(17) 0.15975(16) 0.0390(6) Uani 1 1 d . . . . .
O17 O 0.6964(2) 0.22378(19) 0.05283(17) 0.0456(6) Uani 1 1 d . . . . .
O18 O 0.6770(2) 0.25724(19) 0.29031(19) 0.0478(7) Uani 1 1 d . . . . .
O100 O 1.1329(2) 0.2872(2) 0.2038(2) 0.0566(8) Uani 1 1 d . . . . .
O101 O 1.0734(2) 0.1471(2) 0.1740(2) 0.0548(7) Uani 1 1 d . . . . .
O102 O 1.2195(3) 0.2157(3) 0.1781(4) 0.0986(16) Uani 1 1 d . . . . .
N1 N 0.9006(2) 0.1813(2) 0.3723(2) 0.0414(7) Uani 1 1 d . . . . .
N2 N 0.8681(2) 0.0010(2) 0.23421(19) 0.0368(6) Uani 1 1 d . . . . .
N3 N 0.8081(2) 0.1048(2) 0.04177(19) 0.0382(7) Uani 1 1 d . . . . .
N5 N 1.1145(3) 0.2982(2) 0.3919(2) 0.0449(8) Uani 1 1 d . . . . .
H5A H 1.150468 0.306074 0.441449 0.054 Uiso 1 1 calc R U . . .
N6 N 0.7762(2) 0.2587(2) 0.1859(2) 0.0399(7) Uani 1 1 d . . . . .
N100 N 1.1431(3) 0.2174(3) 0.1846(3) 0.0647(11) Uani 1 1 d . . . . .
N200 N 0.8743(3) 0.4035(2) 0.3310(2) 0.0436(7) Uani 1 1 d . . . . .
N210 N 1.0926(2) 0.0703(2) 0.3954(2) 0.0410(7) Uani 1 1 d . . . . .
C1 C 0.8722(3) 0.2114(2) 0.4274(2) 0.0420(8) Uani 1 1 d . . . . .
C2 C 0.9009(3) 0.1973(3) 0.5086(2) 0.0439(9) Uani 1 1 d . . . . .
C3 C 0.9779(3) 0.1728(2) 0.5378(3) 0.0455(9) Uani 1 1 d . . . . .
C4 C 1.0055(4) 0.1702(3) 0.6194(3) 0.0530(10) Uani 1 1 d . . . . .
H4 H 1.058085 0.156564 0.640855 0.064 Uiso 1 1 calc R U . . .
C5 C 0.9584(4) 0.1870(4) 0.6693(3) 0.0638(13) Uani 1 1 d . . . . .
H5 H 0.979419 0.185298 0.724557 0.077 Uiso 1 1 calc R U . . .
C6 C 0.8808(4) 0.2063(3) 0.6405(3) 0.0601(12) Uani 1 1 d . . . . .
H6 H 0.847249 0.215700 0.674961 0.072 Uiso 1 1 calc R U . . .
C7 C 0.8531(4) 0.2118(3) 0.5604(3) 0.0516(10) Uani 1 1 d . . . . .
H7 H 0.800377 0.225590 0.540315 0.062 Uiso 1 1 calc R U . . .
C8 C 0.8451(3) -0.0382(2) 0.2909(2) 0.0371(8) Uani 1 1 d . . . . .
C9 C 0.7674(3) -0.1239(3) 0.2679(3) 0.0447(9) Uani 1 1 d . . . . .
C10 C 0.7213(3) -0.1738(3) 0.1874(3) 0.0451(9) Uani 1 1 d . . . . .
C11 C 0.6461(4) -0.2531(3) 0.1746(3) 0.0601(12) Uani 1 1 d . . . . .
H11 H 0.613010 -0.286092 0.121169 0.072 Uiso 1 1 calc R U . . .
C12 C 0.6190(4) -0.2845(4) 0.2369(4) 0.0757(16) Uani 1 1 d . . . . .
H12 H 0.567503 -0.338363 0.226017 0.091 Uiso 1 1 calc R U . . .
C13 C 0.6662(4) -0.2382(4) 0.3155(4) 0.0774(17) Uani 1 1 d . . . . .
H13 H 0.648889 -0.260780 0.358800 0.093 Uiso 1 1 calc R U . . .
C14 C 0.7387(4) -0.1588(3) 0.3296(3) 0.0588(12) Uani 1 1 d . . . . .
H14 H 0.770290 -0.126647 0.383428 0.071 Uiso 1 1 calc R U . . .
C15 C 0.7613(3) 0.0330(2) -0.0149(2) 0.0384(8) Uani 1 1 d . . . . .
C16 C 0.7196(3) 0.0391(3) -0.0973(2) 0.0382(8) Uani 1 1 d . . . . .
C17 C 0.7280(3) 0.1188(3) -0.1218(2) 0.0428(8) Uani 1 1 d . . . . .
C18 C 0.6894(3) 0.1158(3) -0.2043(3) 0.0471(9) Uani 1 1 d . . . . .
H18 H 0.695461 0.168633 -0.221984 0.057 Uiso 1 1 calc R U . . .
C19 C 0.6429(3) 0.0377(3) -0.2598(3) 0.0500(10) Uani 1 1 d . . . . .
H19 H 0.616481 0.037260 -0.314864 0.060 Uiso 1 1 calc R U . . .
C20 C 0.6348(3) -0.0404(3) -0.2355(2) 0.0471(9) Uani 1 1 d . . . . .
H20 H 0.602986 -0.094114 -0.273787 0.057 Uiso 1 1 calc R U . . .
C21 C 0.6731(3) -0.0393(3) -0.1556(2) 0.0426(8) Uani 1 1 d . . . . .
H21 H 0.667970 -0.092706 -0.139453 0.051 Uiso 1 1 calc R U . . .
N4 N 0.9985(3) 0.3460(2) 0.0972(2) 0.0464(8) Uani 1 1 d . U . . .
H4A H 1.058808 0.372450 0.121920 0.056 Uiso 1 1 calc R U . . .
C22 C 0.9478(4) 0.3910(3) 0.0758(3) 0.0498(10) Uani 1 1 d . U . . .
C23 C 0.9898(4) 0.4876(3) 0.0966(3) 0.0628(12) Uani 1 1 d . U . . .
C24 C 1.0827(5) 0.5372(4) 0.1350(4) 0.0812(16) Uani 1 1 d . U . . .
C25 C 1.1140(7) 0.6285(4) 0.1548(5) 0.112(3) Uani 1 1 d . U . . .
H25 H 1.177706 0.661812 0.183957 0.135 Uiso 1 1 calc R U . . .
C26 C 1.0590(8) 0.6687(4) 0.1346(5) 0.119(3) Uani 1 1 d . U . . .
H26 H 1.083216 0.730541 0.147232 0.143 Uiso 1 1 calc R U . . .
C27 C 0.9645(7) 0.6219(4) 0.0946(4) 0.101(2) Uani 1 1 d . U . . .
H27 H 0.923896 0.651255 0.080186 0.121 Uiso 1 1 calc R U . . .
C28 C 0.9303(5) 0.5306(3) 0.0757(3) 0.0739(15) Uani 1 1 d . U . . .
H28 H 0.865888 0.497871 0.048506 0.089 Uiso 1 1 calc R U . . .
C29 C 1.1045(3) 0.3647(3) 0.3621(3) 0.0449(9) Uani 1 1 d . . . . .
C30 C 1.1673(3) 0.4546(3) 0.4082(3) 0.0511(10) Uani 1 1 d . . . . .
C31 C 1.2271(4) 0.4730(3) 0.4870(3) 0.0660(14) Uani 1 1 d . . . . .
C32 C 1.2848(5) 0.5602(4) 0.5242(4) 0.0839(19) Uani 1 1 d . . . . .
H32 H 1.326057 0.573939 0.577610 0.101 Uiso 1 1 calc R U . . .
C33 C 1.2820(4) 0.6257(3) 0.4839(4) 0.0770(17) Uani 1 1 d . . . . .
H33 H 1.322118 0.684257 0.509648 0.092 Uiso 1 1 calc R U . . .
C34 C 1.2227(4) 0.6084(3) 0.4076(4) 0.0648(13) Uani 1 1 d . . . . .
H34 H 1.220662 0.654376 0.380717 0.078 Uiso 1 1 calc R U . . .
C35 C 1.1653(3) 0.5222(3) 0.3699(3) 0.0541(11) Uani 1 1 d . . . . .
H35 H 1.123914 0.509624 0.316725 0.065 Uiso 1 1 calc R U . . .
C36 C 0.7001(3) 0.2431(2) 0.1264(2) 0.0421(8) Uani 1 1 d . . . . .
C37 C 0.6200(3) 0.2513(3) 0.1467(3) 0.0468(9) Uani 1 1 d . . . . .
C38 C 0.6132(3) 0.2586(3) 0.2244(3) 0.0471(9) Uani 1 1 d . . . . .
C39 C 0.5335(3) 0.2667(3) 0.2358(3) 0.0547(11) Uani 1 1 d . . . . .
H39 H 0.527508 0.270817 0.288023 0.066 Uiso 1 1 calc R U . . .
C40 C 0.4641(4) 0.2686(3) 0.1719(4) 0.0623(13) Uani 1 1 d . . . . .
H40 H 0.410998 0.274497 0.180755 0.075 Uiso 1 1 calc R U . . .
C41 C 0.4704(4) 0.2622(4) 0.0947(4) 0.0656(13) Uani 1 1 d . . . . .
H41 H 0.422520 0.263959 0.050934 0.079 Uiso 1 1 calc R U . . .
C42 C 0.5477(3) 0.2532(3) 0.0830(3) 0.0559(11) Uani 1 1 d . . . . .
H42 H 0.552240 0.248100 0.030253 0.067 Uiso 1 1 calc R U . . .
C200 C 0.9017(3) 0.4464(3) 0.2757(3) 0.0444(9) Uani 1 1 d . . . . .
H200 H 0.890016 0.413989 0.223950 0.053 Uiso 1 1 calc R U . . .
C201 C 0.9462(3) 0.5358(3) 0.2917(3) 0.0504(10) Uani 1 1 d . . . . .
H201 H 0.964600 0.564535 0.251475 0.061 Uiso 1 1 calc R U . . .
C202 C 0.9635(4) 0.5826(3) 0.3663(3) 0.0608(12) Uani 1 1 d . . . . .
H202 H 0.992714 0.644335 0.378362 0.073 Uiso 1 1 calc R U . . .
C203 C 0.9379(5) 0.5388(3) 0.4237(3) 0.0694(15) Uani 1 1 d . . . . .
H203 H 0.951146 0.570033 0.476387 0.083 Uiso 1 1 calc R U . . .
C204 C 0.8928(4) 0.4495(3) 0.4043(3) 0.0602(12) Uani 1 1 d . . . . .
H204 H 0.874411 0.419724 0.443983 0.072 Uiso 1 1 calc R U . . .
C210 C 1.1342(4) 0.0706(3) 0.3391(3) 0.0572(11) Uani 1 1 d . . . . .
H210 H 1.113270 0.090448 0.291892 0.069 Uiso 1 1 calc R U . . .
C211 C 1.2062(4) 0.0434(4) 0.3473(4) 0.0678(14) Uani 1 1 d . . . . .
H211 H 1.234838 0.045044 0.306575 0.081 Uiso 1 1 calc R U . . .
C212 C 1.2363(4) 0.0137(4) 0.4150(3) 0.0627(13) Uani 1 1 d . . . . .
H212 H 1.285584 -0.006082 0.421561 0.075 Uiso 1 1 calc R U . . .
C213 C 1.1940(3) 0.0131(3) 0.4731(3) 0.0515(10) Uani 1 1 d . . . . .
H213 H 1.214029 -0.006216 0.520827 0.062 Uiso 1 1 calc R U . . .
C214 C 1.1216(3) 0.0411(2) 0.4608(3) 0.0427(8) Uani 1 1 d . . . . .
H214 H 1.091419 0.039480 0.500350 0.051 Uiso 1 1 calc R U . . .
N220 N 0.6802(2) -0.0185(2) 0.1255(2) 0.0405(7) Uani 1 1 d D . . . .
C220 C 0.5984(3) -0.0684(3) 0.0700(3) 0.0500(10) Uani 1 1 d D . . . .
H220 H 0.596914 -0.108153 0.026828 0.060 Uiso 1 1 calc R U . . .
C221 C 0.5160(3) -0.0638(3) 0.0739(3) 0.0589(12) Uani 1 1 d D . . . .
H221 H 0.458643 -0.099786 0.033880 0.071 Uiso 1 1 calc R U . . .
C222 C 0.5182(3) -0.0063(3) 0.1367(3) 0.0572(11) Uani 1 1 d D . . . .
H222 H 0.462446 -0.002179 0.140731 0.069 Uiso 1 1 calc R U . . .
C223 C 0.6026(3) 0.0452(3) 0.1934(3) 0.0529(11) Uani 1 1 d D . . . .
H223 H 0.606004 0.085513 0.237109 0.063 Uiso 1 1 calc R U . . .
C224 C 0.6818(3) 0.0375(3) 0.1857(3) 0.0453(9) Uani 1 1 d D . . . .
H224 H 0.739973 0.073288 0.224793 0.054 Uiso 1 1 calc R U . . .
N230 N 0.9094(11) -0.0738(12) 0.0967(7) 0.034(3) Uani 0.5 1 d D U P A 1
C230 C 0.8861(6) -0.1363(6) 0.0332(5) 0.056(2) Uani 0.5 1 d D U P A 1
H230 H 0.825216 -0.157462 -0.004481 0.067 Uiso 0.5 1 calc R U P A 1
C231 C 0.9475(6) -0.1712(6) 0.0203(5) 0.053(2) Uani 0.5 1 d D U P A 1
H231 H 0.928063 -0.216796 -0.025169 0.064 Uiso 0.5 1 calc R U P A 1
C232 C 1.0357(9) -0.1413(10) 0.0719(8) 0.047(4) Uani 0.5 1 d D U P A 1
H232 H 1.080289 -0.161047 0.060570 0.057 Uiso 0.5 1 calc R U P A 1
C233 C 1.0585(11) -0.0817(11) 0.1409(9) 0.059(5) Uani 0.5 1 d D U P A 1
H233 H 1.118072 -0.062317 0.180378 0.070 Uiso 0.5 1 calc R U P A 1
C234 C 0.9928(8) -0.0500(8) 0.1519(8) 0.052(4) Uani 0.5 1 d D U P A 1
H234 H 1.007771 -0.010129 0.200445 0.063 Uiso 0.5 1 calc R U P A 1
N240 N 0.9178(14) -0.0561(13) 0.0977(8) 0.042(3) Uani 0.5 1 d D U P A 2
C240 C 0.9377(7) -0.0551(7) 0.0295(5) 0.055(2) Uani 0.5 1 d D U P A 2
H240 H 0.905412 -0.033961 -0.011437 0.066 Uiso 0.5 1 calc R U P A 2
C241 C 1.0039(7) -0.0839(8) 0.0160(5) 0.059(2) Uani 0.5 1 d D U P A 2
H241 H 1.016131 -0.082171 -0.033732 0.070 Uiso 0.5 1 calc R U P A 2
C242 C 1.0512(10) -0.1144(10) 0.0725(9) 0.049(4) Uani 0.5 1 d D U P A 2
H242 H 1.091826 -0.140012 0.061647 0.058 Uiso 0.5 1 calc R U P A 2
C243 C 1.0385(12) -0.1071(13) 0.1461(10) 0.066(5) Uani 0.5 1 d D U P A 2
H243 H 1.077961 -0.118279 0.190387 0.079 Uiso 0.5 1 calc R U P A 2
C244 C 0.9676(12) -0.0832(11) 0.1556(9) 0.065(4) Uani 0.5 1 d D U P A 2
H244 H 0.953588 -0.086057 0.204515 0.078 Uiso 0.5 1 calc R U P A 2
N300 N 0.7354(4) 0.5642(3) 0.3177(3) 0.0925(17) Uani 1 1 d D U . . .
C300 C 0.7879(5) 0.6368(4) 0.2975(4) 0.091(2) Uani 1 1 d D U . . .
H300 H 0.824376 0.687769 0.338583 0.109 Uiso 1 1 calc R U . . .
C301 C 0.7905(6) 0.6400(5) 0.2235(5) 0.097(2) Uani 1 1 d D U . . .
H301 H 0.827039 0.693082 0.212829 0.116 Uiso 1 1 calc R U . . .
C302 C 0.7401(7) 0.5659(5) 0.1601(5) 0.111(3) Uani 1 1 d D U . . .
H302 H 0.742517 0.566988 0.106967 0.133 Uiso 1 1 calc R U . . .
C303 C 0.6866(7) 0.4909(5) 0.1801(5) 0.121(3) Uani 1 1 d D U . . .
H303 H 0.651171 0.438585 0.140487 0.146 Uiso 1 1 calc R U . . .
C304 C 0.6859(6) 0.4941(4) 0.2603(5) 0.112(3) Uani 1 1 d D U . . .
H304 H 0.648038 0.443262 0.273286 0.134 Uiso 1 1 calc R U . . .
N310 N 1.6955(10) 0.3882(11) 0.8268(12) 0.349(12) Uani 1 1 d D U . . .
C310 C 1.6754(11) 0.3382(11) 0.8857(10) 0.294(11) Uani 1 1 d D U . . .
H310 H 1.710889 0.360404 0.940999 0.353 Uiso 1 1 calc R U . . .
C311 C 1.6125(10) 0.2672(9) 0.8636(8) 0.164(4) Uani 1 1 d D U . . .
H311 H 1.604397 0.232195 0.902333 0.197 Uiso 1 1 calc R U . . .
C312 C 1.5449(15) 0.2297(14) 0.7777(11) 0.343(13) Uani 1 1 d D U . . .
H312 H 1.488495 0.180133 0.765496 0.411 Uiso 1 1 calc R U . . .
C313 C 1.5717(16) 0.2738(15) 0.7156(11) 0.351(13) Uani 1 1 d D U . . .
H313 H 1.540094 0.249489 0.659946 0.421 Uiso 1 1 calc R U . . .
C314 C 1.6556(13) 0.3636(13) 0.7466(12) 0.233(7) Uani 1 1 d D U . . .
H314 H 1.677065 0.398624 0.711098 0.279 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O16 2.344(3) . ?
Tb1 O7 2.347(2) . ?
Tb1 O14 2.357(3) . ?
Tb1 O4 2.367(2) . ?
Tb1 O13 2.392(3) . ?
Tb1 O1 2.454(3) . ?
Tb1 O101 2.465(3) . ?
Tb1 O10 2.508(3) . ?
Tb1 O100 2.551(3) . ?
Tb1 N100 2.933(4) . ?
Tb1 Ga3 3.4871(5) . ?
Tb1 Ga1 3.4952(5) . ?
Ga1 O9 1.888(3) . ?
Ga1 O11 1.975(3) . ?
Ga1 O17 1.975(3) . ?
Ga1 O16 1.991(3) . ?
Ga1 N3 2.004(3) . ?
Ga1 O10 2.058(3) . ?
Ga2 O6 1.900(3) . ?
Ga2 O8 1.948(3) . ?
Ga2 O7 1.964(3) . ?
Ga2 N2 1.988(3) . ?
Ga2 N240 2.100(16) . ?
Ga2 N230 2.129(13) . ?
Ga2 N220 2.155(3) . ?
Ga3 O3 1.879(3) . ?
Ga3 O4 1.970(3) . ?
Ga3 O5 1.984(3) . ?
Ga3 O13 2.030(3) . ?
Ga3 N1 2.038(3) . ?
Ga3 N210 2.079(3) . ?
Ga4 O18 1.861(3) . ?
Ga4 O1 1.925(3) . ?
Ga4 O2 1.926(3) . ?
Ga4 N6 1.959(3) . ?
Ga4 N200 2.007(3) . ?
O1 N1 1.404(4) . ?
O2 C1 1.310(5) . ?
O3 C3 1.328(5) . ?
O4 N2 1.400(4) . ?
O5 C8 1.296(5) . ?
O6 C10 1.330(5) . ?
O7 N3 1.402(4) . ?
O8 C15 1.299(5) . ?
O9 C17 1.331(5) . ?
O10 N4 1.381(4) . ?
O11 C22 1.278(6) . ?
O12 C24 1.345(9) . ?
O12 H12A 0.8400 . ?
O13 N5 1.370(4) . ?
O14 C29 1.263(5) . ?
O15 C31 1.355(7) . ?
O15 H15 0.8400 . ?
O16 N6 1.392(4) . ?
O17 C36 1.287(5) . ?
O18 C38 1.343(5) . ?
O100 N100 1.265(5) . ?
O101 N100 1.270(6) . ?
O102 N100 1.282(6) . ?
N1 C1 1.308(5) . ?
N2 C8 1.313(5) . ?
N3 C15 1.321(5) . ?
N5 C29 1.319(6) . ?
N5 H5A 0.8800 . ?
N6 C36 1.314(5) . ?
N200 C204 1.338(5) . ?
N200 C200 1.346(5) . ?
N210 C214 1.333(5) . ?
N210 C210 1.339(6) . ?
C1 C2 1.454(6) . ?
C2 C7 1.399(6) . ?
C2 C3 1.431(6) . ?
C3 C4 1.400(6) . ?
C4 C5 1.376(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(7) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.471(6) . ?
C9 C14 1.397(6) . ?
C9 C10 1.427(6) . ?
C10 C11 1.402(6) . ?
C11 C12 1.374(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.462(6) . ?
C16 C21 1.408(5) . ?
C16 C17 1.418(6) . ?
C17 C18 1.411(6) . ?
C18 C19 1.382(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.377(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
N4 C22 1.309(6) . ?
N4 H4A 0.8800 . ?
C22 C23 1.483(6) . ?
C23 C24 1.375(9) . ?
C23 C28 1.391(9) . ?
C24 C25 1.407(9) . ?
C25 C26 1.293(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.403(8) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.489(6) . ?
C30 C35 1.381(7) . ?
C30 C31 1.400(7) . ?
C31 C32 1.404(7) . ?
C32 C33 1.374(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.364(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.480(6) . ?
C37 C38 1.401(6) . ?
C37 C42 1.404(6) . ?
C38 C39 1.406(6) . ?
C39 C40 1.378(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.388(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.375(7) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C200 C201 1.378(6) . ?
C200 H200 0.9500 . ?
C201 C202 1.369(7) . ?
C201 H201 0.9500 . ?
C202 C203 1.375(7) . ?
C202 H202 0.9500 . ?
C203 C204 1.377(7) . ?
C203 H203 0.9500 . ?
C204 H204 0.9500 . ?
C210 C211 1.371(7) . ?
C210 H210 0.9500 . ?
C211 C212 1.377(7) . ?
C211 H211 0.9500 . ?
C212 C213 1.374(7) . ?
C212 H212 0.9500 . ?
C213 C214 1.382(6) . ?
C213 H213 0.9500 . ?
C214 H214 0.9500 . ?
N220 C224 1.334(5) . ?
N220 C220 1.338(5) . ?
C220 C221 1.383(6) . ?
C220 H220 0.9500 . ?
C221 C222 1.378(6) . ?
C221 H221 0.9500 . ?
C222 C223 1.377(6) . ?
C222 H222 0.9500 . ?
C223 C224 1.373(6) . ?
C223 H223 0.9500 . ?
C224 H224 0.9500 . ?
N230 C230 1.328(13) . ?
N230 C234 1.336(12) . ?
C230 C231 1.371(10) . ?
C230 H230 0.9500 . ?
C231 C232 1.358(12) . ?
C231 H231 0.9500 . ?
C232 C233 1.370(13) . ?
C232 H232 0.9500 . ?
C233 C234 1.391(11) . ?
C233 H233 0.9500 . ?
C234 H234 0.9500 . ?
N240 C240 1.324(13) . ?
N240 C244 1.346(13) . ?
C240 C241 1.383(10) . ?
C240 H240 0.9500 . ?
C241 C242 1.345(13) . ?
C241 H241 0.9500 . ?
C242 C243 1.368(14) . ?
C242 H242 0.9500 . ?
C243 C244 1.383(12) . ?
C243 H243 0.9500 . ?
C244 H244 0.9500 . ?
N300 C304 1.313(8) . ?
N300 C300 1.363(9) . ?
C300 C301 1.322(10) . ?
C300 H300 0.9500 . ?
C301 C302 1.412(10) . ?
C301 H301 0.9500 . ?
C302 C303 1.394(12) . ?
C302 H302 0.9500 . ?
C303 C304 1.413(12) . ?
C303 H303 0.9500 . ?
C304 H304 0.9500 . ?
N310 C314 1.343(16) . ?
N310 C310 1.432(15) . ?
C310 C311 1.207(15) . ?
C310 H310 0.9500 . ?
C311 C312 1.530(16) . ?
C311 H311 0.9500 . ?
C312 C313 1.457(17) . ?
C312 H312 0.9500 . ?
C313 C314 1.558(18) . ?
C313 H313 0.9500 . ?
C314 H314 0.9500 . ?

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
O16 Tb1 O7 74.57(9) . . ?
O16 Tb1 O14 84.61(9) . . ?
O7 Tb1 O14 159.18(9) . . ?
O16 Tb1 O4 121.90(9) . . ?
O7 Tb1 O4 69.13(9) . . ?
O14 Tb1 O4 124.37(10) . . ?
O16 Tb1 O13 136.61(9) . . ?
O7 Tb1 O13 130.17(9) . . ?
O14 Tb1 O13 66.61(9) . . ?
O4 Tb1 O13 61.23(9) . . ?
O16 Tb1 O1 66.87(9) . . ?
O7 Tb1 O1 93.26(9) . . ?
O14 Tb1 O1 78.38(10) . . ?
O4 Tb1 O1 71.57(9) . . ?
O13 Tb1 O1 75.69(9) . . ?
O16 Tb1 O101 142.69(10) . . ?
O7 Tb1 O101 82.27(10) . . ?
O14 Tb1 O101 115.53(11) . . ?
O4 Tb1 O101 73.99(10) . . ?
O13 Tb1 O101 80.53(10) . . ?
O1 Tb1 O101 144.50(10) . . ?
O16 Tb1 O10 61.76(9) . . ?
O7 Tb1 O10 73.59(9) . . ?
O14 Tb1 O10 96.62(10) . . ?
O4 Tb1 O10 138.62(8) . . ?
O13 Tb1 O10 148.76(9) . . ?
O1 Tb1 O10 128.63(9) . . ?
O101 Tb1 O10 83.99(10) . . ?
O16 Tb1 O100 121.94(10) . . ?
O7 Tb1 O100 122.83(10) . . ?
O14 Tb1 O100 68.49(10) . . ?
O4 Tb1 O100 115.71(10) . . ?
O13 Tb1 O100 77.98(10) . . ?
O1 Tb1 O100 143.77(10) . . ?
O101 Tb1 O100 50.77(11) . . ?
O10 Tb1 O100 71.21(10) . . ?
O16 Tb1 N100 138.10(12) . . ?
O7 Tb1 N100 103.62(11) . . ?
O14 Tb1 N100 91.70(12) . . ?
O4 Tb1 N100 94.39(11) . . ?
O13 Tb1 N100 77.04(11) . . ?
O1 Tb1 N100 152.71(11) . . ?
O101 Tb1 N100 25.36(12) . . ?
O10 Tb1 N100 77.37(11) . . ?
O100 Tb1 N100 25.46(12) . . ?
O16 Tb1 Ga3 122.52(7) . . ?
O7 Tb1 Ga3 99.51(7) . . ?
O14 Tb1 Ga3 91.70(8) . . ?
O4 Tb1 Ga3 32.77(6) . . ?
O13 Tb1 Ga3 34.42(6) . . ?
O1 Tb1 Ga3 56.30(6) . . ?
O101 Tb1 Ga3 89.56(8) . . ?
O10 Tb1 Ga3 171.09(6) . . ?
O100 Tb1 Ga3 109.22(8) . . ?
N100 Tb1 Ga3 99.26(10) . . ?
O16 Tb1 Ga1 32.96(6) . . ?
O7 Tb1 Ga1 55.82(6) . . ?
O14 Tb1 Ga1 105.65(7) . . ?
O4 Tb1 Ga1 122.87(6) . . ?
O13 Tb1 Ga1 169.44(6) . . ?
O1 Tb1 Ga1 96.03(6) . . ?
O101 Tb1 Ga1 109.77(8) . . ?
O10 Tb1 Ga1 35.51(6) . . ?
O100 Tb1 Ga1 106.43(8) . . ?
N100 Tb1 Ga1 111.16(9) . . ?
Ga3 Tb1 Ga1 144.048(13) . . ?
O9 Ga1 O11 90.47(12) . . ?
O9 Ga1 O17 95.53(13) . . ?
O11 Ga1 O17 93.05(13) . . ?
O9 Ga1 O16 174.62(12) . . ?
O11 Ga1 O16 90.20(12) . . ?
O17 Ga1 O16 79.10(11) . . ?
O9 Ga1 N3 89.40(12) . . ?
O11 Ga1 N3 162.27(14) . . ?
O17 Ga1 N3 104.61(13) . . ?
O16 Ga1 N3 91.58(12) . . ?
O9 Ga1 O10 109.35(12) . . ?
O11 Ga1 O10 80.72(12) . . ?
O17 Ga1 O10 154.29(11) . . ?
O16 Ga1 O10 76.02(11) . . ?
N3 Ga1 O10 82.60(12) . . ?
O9 Ga1 Tb1 144.70(9) . . ?
O11 Ga1 Tb1 104.94(9) . . ?
O17 Ga1 Tb1 114.69(9) . . ?
O16 Ga1 Tb1 39.84(7) . . ?
N3 Ga1 Tb1 66.43(9) . . ?
O10 Ga1 Tb1 45.06(8) . . ?
O6 Ga2 O8 101.19(12) . . ?
O6 Ga2 O7 173.26(12) . . ?
O8 Ga2 O7 81.28(11) . . ?
O6 Ga2 N2 91.13(13) . . ?
O8 Ga2 N2 167.67(12) . . ?
O7 Ga2 N2 86.52(12) . . ?
O6 Ga2 N240 91.8(6) . . ?
O8 Ga2 N240 88.5(4) . . ?
O7 Ga2 N240 94.5(6) . . ?
N2 Ga2 N240 90.8(4) . . ?
O6 Ga2 N230 84.4(5) . . ?
O8 Ga2 N230 89.1(3) . . ?
O7 Ga2 N230 102.0(5) . . ?
N2 Ga2 N230 91.8(3) . . ?
O6 Ga2 N220 86.48(12) . . ?
O8 Ga2 N220 87.53(12) . . ?
O7 Ga2 N220 87.37(12) . . ?
N2 Ga2 N220 93.64(13) . . ?
N240 Ga2 N220 175.3(4) . . ?
N230 Ga2 N220 169.5(5) . . ?
O3 Ga3 O4 177.29(11) . . ?
O3 Ga3 O5 100.86(12) . . ?
O4 Ga3 O5 80.69(11) . . ?
O3 Ga3 O13 103.94(12) . . ?
O4 Ga3 O13 74.55(10) . . ?
O5 Ga3 O13 155.20(11) . . ?
O3 Ga3 N1 87.66(13) . . ?
O4 Ga3 N1 89.95(12) . . ?
O5 Ga3 N1 96.45(13) . . ?
O13 Ga3 N1 85.07(12) . . ?
O3 Ga3 N210 88.79(13) . . ?
O4 Ga3 N210 93.36(12) . . ?
O5 Ga3 N210 93.24(12) . . ?
O13 Ga3 N210 86.87(12) . . ?
N1 Ga3 N210 170.15(14) . . ?
O3 Ga3 Tb1 137.00(9) . . ?
O4 Ga3 Tb1 40.56(7) . . ?
O5 Ga3 Tb1 116.20(8) . . ?
O13 Ga3 Tb1 41.76(8) . . ?
N1 Ga3 Tb1 68.09(10) . . ?
N210 Ga3 Tb1 109.01(10) . . ?
O18 Ga4 O1 138.28(12) . . ?
O18 Ga4 O2 91.07(13) . . ?
O1 Ga4 O2 82.20(11) . . ?
O18 Ga4 N6 91.75(14) . . ?
O1 Ga4 N6 84.96(12) . . ?
O2 Ga4 N6 163.60(12) . . ?
O18 Ga4 N200 107.30(13) . . ?
O1 Ga4 N200 114.37(13) . . ?
O2 Ga4 N200 97.08(13) . . ?
N6 Ga4 N200 97.50(14) . . ?
N1 O1 Ga4 112.1(2) . . ?
N1 O1 Tb1 116.0(2) . . ?
Ga4 O1 Tb1 126.11(13) . . ?
C1 O2 Ga4 111.9(2) . . ?
C3 O3 Ga3 128.5(3) . . ?
N2 O4 Ga3 111.5(2) . . ?
N2 O4 Tb1 129.3(2) . . ?
Ga3 O4 Tb1 106.67(10) . . ?
C8 O5 Ga3 112.3(2) . . ?
C10 O6 Ga2 123.1(2) . . ?
N3 O7 Ga2 109.9(2) . . ?
N3 O7 Tb1 118.7(2) . . ?
Ga2 O7 Tb1 131.40(13) . . ?
C15 O8 Ga2 111.0(2) . . ?
C17 O9 Ga1 128.9(3) . . ?
N4 O10 Ga1 106.2(2) . . ?
N4 O10 Tb1 106.8(2) . . ?
Ga1 O10 Tb1 99.43(11) . . ?
C22 O11 Ga1 112.2(3) . . ?
C24 O12 H12A 109.5 . . ?
N5 O13 Ga3 121.7(2) . . ?
N5 O13 Tb1 115.2(2) . . ?
Ga3 O13 Tb1 103.82(11) . . ?
C29 O14 Tb1 119.2(2) . . ?
C31 O15 H15 109.5 . . ?
N6 O16 Ga1 113.1(2) . . ?
N6 O16 Tb1 132.3(2) . . ?
Ga1 O16 Tb1 107.19(11) . . ?
C36 O17 Ga1 113.8(3) . . ?
C38 O18 Ga4 127.1(3) . . ?
N100 O100 Tb1 94.4(3) . . ?
N100 O101 Tb1 98.4(3) . . ?
C1 N1 O1 113.1(3) . . ?
C1 N1 Ga3 130.0(3) . . ?
O1 N1 Ga3 116.6(2) . . ?
C8 N2 O4 114.6(3) . . ?
C8 N2 Ga2 128.6(3) . . ?
O4 N2 Ga2 116.6(2) . . ?
C15 N3 O7 113.1(3) . . ?
C15 N3 Ga1 130.0(3) . . ?
O7 N3 Ga1 116.7(2) . . ?
C29 N5 O13 118.0(3) . . ?
C29 N5 H5A 121.0 . . ?
O13 N5 H5A 121.0 . . ?
C36 N6 O16 113.0(3) . . ?
C36 N6 Ga4 131.1(3) . . ?
O16 N6 Ga4 115.6(2) . . ?
O100 N100 O101 116.2(4) . . ?
O100 N100 O102 123.1(5) . . ?
O101 N100 O102 120.7(5) . . ?
O100 N100 Tb1 60.1(2) . . ?
O101 N100 Tb1 56.2(2) . . ?
O102 N100 Tb1 174.0(4) . . ?
C204 N200 C200 118.6(4) . . ?
C204 N200 Ga4 120.5(3) . . ?
C200 N200 Ga4 120.8(3) . . ?
C214 N210 C210 118.4(4) . . ?
C214 N210 Ga3 121.4(3) . . ?
C210 N210 Ga3 120.2(3) . . ?
N1 C1 O2 120.6(4) . . ?
N1 C1 C2 119.8(4) . . ?
O2 C1 C2 119.6(3) . . ?
C7 C2 C3 119.3(4) . . ?
C7 C2 C1 118.1(4) . . ?
C3 C2 C1 122.5(4) . . ?
O3 C3 C4 118.3(4) . . ?
O3 C3 C2 124.1(4) . . ?
C4 C3 C2 117.6(4) . . ?
C5 C4 C3 121.5(5) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 121.3(5) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C7 118.6(4) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
C6 C7 C2 121.6(5) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
O5 C8 N2 120.5(3) . . ?
O5 C8 C9 120.4(3) . . ?
N2 C8 C9 119.1(3) . . ?
C14 C9 C10 118.4(4) . . ?
C14 C9 C8 117.2(4) . . ?
C10 C9 C8 124.4(4) . . ?
O6 C10 C11 117.2(4) . . ?
O6 C10 C9 124.9(4) . . ?
C11 C10 C9 117.9(4) . . ?
C12 C11 C10 121.9(5) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C13 120.4(5) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 118.8(5) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C9 122.5(5) . . ?
C13 C14 H14 118.7 . . ?
C9 C14 H14 118.7 . . ?
O8 C15 N3 120.9(4) . . ?
O8 C15 C16 119.5(3) . . ?
N3 C15 C16 119.5(3) . . ?
C21 C16 C17 119.0(4) . . ?
C21 C16 C15 117.0(4) . . ?
C17 C16 C15 123.9(3) . . ?
O9 C17 C18 116.9(4) . . ?
O9 C17 C16 125.1(4) . . ?
C18 C17 C16 118.1(4) . . ?
C19 C18 C17 121.5(4) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 120.3(4) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 119.5(4) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C16 121.7(4) . . ?
C20 C21 H21 119.2 . . ?
C16 C21 H21 119.2 . . ?
C22 N4 O10 118.8(4) . . ?
C22 N4 H4A 120.6 . . ?
O10 N4 H4A 120.6 . . ?
O11 C22 N4 119.8(4) . . ?
O11 C22 C23 119.5(5) . . ?
N4 C22 C23 120.7(5) . . ?
C24 C23 C28 118.0(5) . . ?
C24 C23 C22 124.8(6) . . ?
C28 C23 C22 117.2(5) . . ?
O12 C24 C23 117.9(5) . . ?
O12 C24 C25 122.3(8) . . ?
C23 C24 C25 119.7(8) . . ?
C26 C25 C24 122.3(9) . . ?
C26 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C25 C26 C27 120.4(6) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 118.9(8) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C23 C28 C27 120.5(7) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
O14 C29 N5 120.3(4) . . ?
O14 C29 C30 121.0(4) . . ?
N5 C29 C30 118.6(4) . . ?
C35 C30 C31 119.5(4) . . ?
C35 C30 C29 117.1(4) . . ?
C31 C30 C29 123.4(4) . . ?
O15 C31 C30 119.7(4) . . ?
O15 C31 C32 121.7(5) . . ?
C30 C31 C32 118.6(5) . . ?
C33 C32 C31 120.4(6) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 121.4(5) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C35 118.9(5) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C30 C35 C34 121.3(5) . . ?
C30 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
O17 C36 N6 120.9(4) . . ?
O17 C36 C37 121.1(4) . . ?
N6 C36 C37 118.0(4) . . ?
C38 C37 C42 119.1(4) . . ?
C38 C37 C36 124.3(4) . . ?
C42 C37 C36 116.7(4) . . ?
O18 C38 C37 125.0(4) . . ?
O18 C38 C39 116.3(4) . . ?
C37 C38 C39 118.7(4) . . ?
C40 C39 C38 120.6(5) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 121.2(4) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C42 C41 C40 118.5(5) . . ?
C42 C41 H41 120.8 . . ?
C40 C41 H41 120.8 . . ?
C41 C42 C37 121.9(5) . . ?
C41 C42 H42 119.0 . . ?
C37 C42 H42 119.0 . . ?
N200 C200 C201 122.2(4) . . ?
N200 C200 H200 118.9 . . ?
C201 C200 H200 118.9 . . ?
C202 C201 C200 119.0(4) . . ?
C202 C201 H201 120.5 . . ?
C200 C201 H201 120.5 . . ?
C201 C202 C203 119.0(4) . . ?
C201 C202 H202 120.5 . . ?
C203 C202 H202 120.5 . . ?
C202 C203 C204 119.6(5) . . ?
C202 C203 H203 120.2 . . ?
C204 C203 H203 120.2 . . ?
N200 C204 C203 121.6(5) . . ?
N200 C204 H204 119.2 . . ?
C203 C204 H204 119.2 . . ?
N210 C210 C211 122.2(5) . . ?
N210 C210 H210 118.9 . . ?
C211 C210 H210 118.9 . . ?
C210 C211 C212 119.3(5) . . ?
C210 C211 H211 120.4 . . ?
C212 C211 H211 120.4 . . ?
C213 C212 C211 118.8(4) . . ?
C213 C212 H212 120.6 . . ?
C211 C212 H212 120.6 . . ?
C212 C213 C214 118.8(4) . . ?
C212 C213 H213 120.6 . . ?
C214 C213 H213 120.6 . . ?
N210 C214 C213 122.4(4) . . ?
N210 C214 H214 118.8 . . ?
C213 C214 H214 118.8 . . ?
C224 N220 C220 118.8(3) . . ?
C224 N220 Ga2 122.4(3) . . ?
C220 N220 Ga2 118.8(3) . . ?
N220 C220 C221 121.8(4) . . ?
N220 C220 H220 119.1 . . ?
C221 C220 H220 119.1 . . ?
C222 C221 C220 119.0(4) . . ?
C222 C221 H221 120.5 . . ?
C220 C221 H221 120.5 . . ?
C221 C222 C223 118.9(4) . . ?
C221 C222 H222 120.5 . . ?
C223 C222 H222 120.5 . . ?
C224 C223 C222 119.0(4) . . ?
C224 C223 H223 120.5 . . ?
C222 C223 H223 120.5 . . ?
N220 C224 C223 122.5(4) . . ?
N220 C224 H224 118.8 . . ?
C223 C224 H224 118.8 . . ?
C230 N230 C234 117.8(10) . . ?
C230 N230 Ga2 118.2(9) . . ?
C234 N230 Ga2 122.9(9) . . ?
N230 C230 C231 121.9(9) . . ?
N230 C230 H230 119.0 . . ?
C231 C230 H230 119.0 . . ?
C232 C231 C230 120.6(9) . . ?
C232 C231 H231 119.7 . . ?
C230 C231 H231 119.7 . . ?
C231 C232 C233 118.1(11) . . ?
C231 C232 H232 121.0 . . ?
C233 C232 H232 121.0 . . ?
C232 C233 C234 118.7(12) . . ?
C232 C233 H233 120.7 . . ?
C234 C233 H233 120.7 . . ?
N230 C234 C233 122.3(11) . . ?
N230 C234 H234 118.8 . . ?
C233 C234 H234 118.8 . . ?
C240 N240 C244 117.2(12) . . ?
C240 N240 Ga2 124.7(11) . . ?
C244 N240 Ga2 117.6(10) . . ?
N240 C240 C241 122.2(10) . . ?
N240 C240 H240 118.9 . . ?
C241 C240 H240 118.9 . . ?
C242 C241 C240 120.7(10) . . ?
C242 C241 H241 119.6 . . ?
C240 C241 H241 119.6 . . ?
C241 C242 C243 117.5(12) . . ?
C241 C242 H242 121.2 . . ?
C243 C242 H242 121.2 . . ?
C242 C243 C244 119.4(13) . . ?
C242 C243 H243 120.3 . . ?
C244 C243 H243 120.3 . . ?
N240 C244 C243 122.1(12) . . ?
N240 C244 H244 118.9 . . ?
C243 C244 H244 118.9 . . ?
C304 N300 C300 117.6(7) . . ?
C301 C300 N300 123.3(6) . . ?
C301 C300 H300 118.3 . . ?
N300 C300 H300 118.3 . . ?
C300 C301 C302 121.2(8) . . ?
C300 C301 H301 119.4 . . ?
C302 C301 H301 119.4 . . ?
C303 C302 C301 116.0(8) . . ?
C303 C302 H302 122.0 . . ?
C301 C302 H302 122.0 . . ?
C302 C303 C304 119.0(7) . . ?
C302 C303 H303 120.5 . . ?
C304 C303 H303 120.5 . . ?
N300 C304 C303 122.9(8) . . ?
N300 C304 H304 118.6 . . ?
C303 C304 H304 118.6 . . ?
C314 N310 C310 127.4(15) . . ?
C311 C310 N310 118.6(15) . . ?
C311 C310 H310 120.7 . . ?
N310 C310 H310 120.7 . . ?
C310 C311 C312 124.7(14) . . ?
C310 C311 H311 117.6 . . ?
C312 C311 H311 117.6 . . ?
C313 C312 C311 116.5(15) . . ?
C313 C312 H312 121.8 . . ?
C311 C312 H312 121.8 . . ?
C312 C313 C314 115.6(15) . . ?
C312 C313 H313 122.2 . . ?
C314 C313 H313 122.2 . . ?
N310 C314 C313 115.5(14) . . ?
N310 C314 H314 122.2 . . ?
C313 C314 H314 122.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Ga3 O3 C3 -67.4(3) . . . . ?
O13 Ga3 O3 C3 113.0(3) . . . . ?
N1 Ga3 O3 C3 28.7(3) . . . . ?
N210 Ga3 O3 C3 -160.5(3) . . . . ?
Tb1 Ga3 O3 C3 82.4(3) . . . . ?
O11 Ga1 O9 C17 179.8(3) . . . . ?
O17 Ga1 O9 C17 -87.1(3) . . . . ?
N3 Ga1 O9 C17 17.5(3) . . . . ?
O10 Ga1 O9 C17 99.4(3) . . . . ?
Tb1 Ga1 O9 C17 62.5(4) . . . . ?
O1 Ga4 O18 C38 -99.2(3) . . . . ?
O2 Ga4 O18 C38 -178.6(3) . . . . ?
N6 Ga4 O18 C38 -14.8(3) . . . . ?
N200 Ga4 O18 C38 83.6(3) . . . . ?
Ga4 O1 N1 C1 -0.3(4) . . . . ?
Tb1 O1 N1 C1 154.5(3) . . . . ?
Ga4 O1 N1 Ga3 -175.30(14) . . . . ?
Tb1 O1 N1 Ga3 -20.5(3) . . . . ?
Ga3 O4 N2 C8 -6.2(3) . . . . ?
Tb1 O4 N2 C8 -142.3(3) . . . . ?
Ga3 O4 N2 Ga2 170.02(13) . . . . ?
Tb1 O4 N2 Ga2 33.9(3) . . . . ?
Ga2 O7 N3 C15 -17.1(4) . . . . ?
Tb1 O7 N3 C15 165.1(2) . . . . ?
Ga2 O7 N3 Ga1 159.24(15) . . . . ?
Tb1 O7 N3 Ga1 -18.6(3) . . . . ?
Ga3 O13 N5 C29 -128.6(3) . . . . ?
Tb1 O13 N5 C29 -1.7(5) . . . . ?
Ga1 O16 N6 C36 -0.9(4) . . . . ?
Tb1 O16 N6 C36 -146.2(3) . . . . ?
Ga1 O16 N6 Ga4 173.65(13) . . . . ?
Tb1 O16 N6 Ga4 28.3(4) . . . . ?
Tb1 O100 N100 O101 4.1(4) . . . . ?
Tb1 O100 N100 O102 -174.0(5) . . . . ?
Tb1 O101 N100 O100 -4.3(5) . . . . ?
Tb1 O101 N100 O102 173.9(5) . . . . ?
O1 N1 C1 O2 2.5(5) . . . . ?
Ga3 N1 C1 O2 176.7(3) . . . . ?
O1 N1 C1 C2 -175.9(3) . . . . ?
Ga3 N1 C1 C2 -1.7(6) . . . . ?
Ga4 O2 C1 N1 -3.4(5) . . . . ?
Ga4 O2 C1 C2 175.0(3) . . . . ?
N1 C1 C2 C7 -165.3(4) . . . . ?
O2 C1 C2 C7 16.2(6) . . . . ?
N1 C1 C2 C3 17.1(6) . . . . ?
O2 C1 C2 C3 -161.3(4) . . . . ?
Ga3 O3 C3 C4 157.8(3) . . . . ?
Ga3 O3 C3 C2 -23.5(6) . . . . ?
C7 C2 C3 O3 177.1(4) . . . . ?
C1 C2 C3 O3 -5.4(6) . . . . ?
C7 C2 C3 C4 -4.3(6) . . . . ?
C1 C2 C3 C4 173.2(4) . . . . ?
O3 C3 C4 C5 -178.6(4) . . . . ?
C2 C3 C4 C5 2.7(7) . . . . ?
C3 C4 C5 C6 0.7(8) . . . . ?
C4 C5 C6 C7 -2.4(8) . . . . ?
C5 C6 C7 C2 0.7(8) . . . . ?
C3 C2 C7 C6 2.7(7) . . . . ?
C1 C2 C7 C6 -174.9(4) . . . . ?
Ga3 O5 C8 N2 2.5(4) . . . . ?
Ga3 O5 C8 C9 -176.9(3) . . . . ?
O4 N2 C8 O5 2.5(5) . . . . ?
Ga2 N2 C8 O5 -173.1(2) . . . . ?
O4 N2 C8 C9 -178.1(3) . . . . ?
Ga2 N2 C8 C9 6.3(5) . . . . ?
O5 C8 C9 C14 6.4(6) . . . . ?
N2 C8 C9 C14 -173.0(4) . . . . ?
O5 C8 C9 C10 -172.4(4) . . . . ?
N2 C8 C9 C10 8.2(6) . . . . ?
Ga2 O6 C10 C11 152.4(4) . . . . ?
Ga2 O6 C10 C9 -29.3(6) . . . . ?
C14 C9 C10 O6 -174.9(4) . . . . ?
C8 C9 C10 O6 3.8(7) . . . . ?
C14 C9 C10 C11 3.4(7) . . . . ?
C8 C9 C10 C11 -177.8(4) . . . . ?
O6 C10 C11 C12 176.0(5) . . . . ?
C9 C10 C11 C12 -2.4(8) . . . . ?
C10 C11 C12 C13 -0.4(10) . . . . ?
C11 C12 C13 C14 2.2(11) . . . . ?
C12 C13 C14 C9 -1.1(10) . . . . ?
C10 C9 C14 C13 -1.7(8) . . . . ?
C8 C9 C14 C13 179.4(5) . . . . ?
Ga2 O8 C15 N3 9.8(4) . . . . ?
Ga2 O8 C15 C16 -173.5(3) . . . . ?
O7 N3 C15 O8 5.0(5) . . . . ?
Ga1 N3 C15 O8 -170.6(3) . . . . ?
O7 N3 C15 C16 -171.6(3) . . . . ?
Ga1 N3 C15 C16 12.7(5) . . . . ?
O8 C15 C16 C21 1.3(5) . . . . ?
N3 C15 C16 C21 178.0(3) . . . . ?
O8 C15 C16 C17 -175.0(4) . . . . ?
N3 C15 C16 C17 1.7(6) . . . . ?
Ga1 O9 C17 C18 170.2(3) . . . . ?
Ga1 O9 C17 C16 -10.9(6) . . . . ?
C21 C16 C17 O9 -179.2(4) . . . . ?
C15 C16 C17 O9 -3.0(6) . . . . ?
C21 C16 C17 C18 -0.3(6) . . . . ?
C15 C16 C17 C18 175.9(4) . . . . ?
O9 C17 C18 C19 -179.7(4) . . . . ?
C16 C17 C18 C19 1.3(6) . . . . ?
C17 C18 C19 C20 -1.3(7) . . . . ?
C18 C19 C20 C21 0.2(7) . . . . ?
C19 C20 C21 C16 0.8(6) . . . . ?
C17 C16 C21 C20 -0.7(6) . . . . ?
C15 C16 C21 C20 -177.2(4) . . . . ?
Ga1 O10 N4 C22 -9.2(4) . . . . ?
Tb1 O10 N4 C22 -114.7(3) . . . . ?
Ga1 O11 C22 N4 12.0(5) . . . . ?
Ga1 O11 C22 C23 -166.1(3) . . . . ?
O10 N4 C22 O11 -1.3(6) . . . . ?
O10 N4 C22 C23 176.7(3) . . . . ?
O11 C22 C23 C24 -178.6(5) . . . . ?
N4 C22 C23 C24 3.4(7) . . . . ?
O11 C22 C23 C28 1.6(6) . . . . ?
N4 C22 C23 C28 -176.4(4) . . . . ?
C28 C23 C24 O12 -179.2(5) . . . . ?
C22 C23 C24 O12 1.0(9) . . . . ?
C28 C23 C24 C25 2.5(8) . . . . ?
C22 C23 C24 C25 -177.3(5) . . . . ?
O12 C24 C25 C26 178.3(7) . . . . ?
C23 C24 C25 C26 -3.5(11) . . . . ?
C24 C25 C26 C27 2.5(12) . . . . ?
C25 C26 C27 C28 -0.7(11) . . . . ?
C24 C23 C28 C27 -0.8(8) . . . . ?
C22 C23 C28 C27 179.0(5) . . . . ?
C26 C27 C28 C23 -0.2(9) . . . . ?
Tb1 O14 C29 N5 -9.7(5) . . . . ?
Tb1 O14 C29 C30 167.4(3) . . . . ?
O13 N5 C29 O14 7.6(6) . . . . ?
O13 N5 C29 C30 -169.6(4) . . . . ?
O14 C29 C30 C35 -7.2(7) . . . . ?
N5 C29 C30 C35 169.9(4) . . . . ?
O14 C29 C30 C31 173.0(5) . . . . ?
N5 C29 C30 C31 -9.8(7) . . . . ?
C35 C30 C31 O15 -179.9(5) . . . . ?
C29 C30 C31 O15 -0.2(9) . . . . ?
C35 C30 C31 C32 -1.1(9) . . . . ?
C29 C30 C31 C32 178.6(5) . . . . ?
O15 C31 C32 C33 179.0(7) . . . . ?
C30 C31 C32 C33 0.2(10) . . . . ?
C31 C32 C33 C34 0.9(11) . . . . ?
C32 C33 C34 C35 -1.1(10) . . . . ?
C31 C30 C35 C34 1.0(8) . . . . ?
C29 C30 C35 C34 -178.8(4) . . . . ?
C33 C34 C35 C30 0.1(8) . . . . ?
Ga1 O17 C36 N6 -2.9(5) . . . . ?
Ga1 O17 C36 C37 175.1(3) . . . . ?
O16 N6 C36 O17 2.5(5) . . . . ?
Ga4 N6 C36 O17 -171.0(3) . . . . ?
O16 N6 C36 C37 -175.5(3) . . . . ?
Ga4 N6 C36 C37 11.1(5) . . . . ?
O17 C36 C37 C38 169.6(4) . . . . ?
N6 C36 C37 C38 -12.4(6) . . . . ?
O17 C36 C37 C42 -11.5(6) . . . . ?
N6 C36 C37 C42 166.5(4) . . . . ?
Ga4 O18 C38 C37 17.2(6) . . . . ?
Ga4 O18 C38 C39 -163.9(3) . . . . ?
C42 C37 C38 O18 179.6(4) . . . . ?
C36 C37 C38 O18 -1.6(7) . . . . ?
C42 C37 C38 C39 0.7(6) . . . . ?
C36 C37 C38 C39 179.5(4) . . . . ?
O18 C38 C39 C40 -180.0(4) . . . . ?
C37 C38 C39 C40 -1.0(6) . . . . ?
C38 C39 C40 C41 0.4(7) . . . . ?
C39 C40 C41 C42 0.4(8) . . . . ?
C40 C41 C42 C37 -0.7(8) . . . . ?
C38 C37 C42 C41 0.1(7) . . . . ?
C36 C37 C42 C41 -178.8(4) . . . . ?
C204 N200 C200 C201 -1.4(7) . . . . ?
Ga4 N200 C200 C201 174.6(3) . . . . ?
N200 C200 C201 C202 0.3(7) . . . . ?
C200 C201 C202 C203 1.5(8) . . . . ?
C201 C202 C203 C204 -2.1(9) . . . . ?
C200 N200 C204 C203 0.7(8) . . . . ?
Ga4 N200 C204 C203 -175.3(5) . . . . ?
C202 C203 C204 N200 1.0(10) . . . . ?
C214 N210 C210 C211 -1.0(7) . . . . ?
Ga3 N210 C210 C211 178.2(4) . . . . ?
N210 C210 C211 C212 0.7(9) . . . . ?
C210 C211 C212 C213 -0.7(9) . . . . ?
C211 C212 C213 C214 1.0(8) . . . . ?
C210 N210 C214 C213 1.4(6) . . . . ?
Ga3 N210 C214 C213 -177.9(3) . . . . ?
C212 C213 C214 N210 -1.4(7) . . . . ?
C224 N220 C220 C221 -0.4(7) . . . . ?
Ga2 N220 C220 C221 177.8(4) . . . . ?
N220 C220 C221 C222 -0.1(8) . . . . ?
C220 C221 C222 C223 0.4(8) . . . . ?
C221 C222 C223 C224 -0.2(8) . . . . ?
C220 N220 C224 C223 0.6(7) . . . . ?
Ga2 N220 C224 C223 -177.5(3) . . . . ?
C222 C223 C224 N220 -0.3(7) . . . . ?
C234 N230 C230 C231 -5.2(17) . . . . ?
Ga2 N230 C230 C231 -173.9(10) . . . . ?
N230 C230 C231 C232 -1.4(14) . . . . ?
C230 C231 C232 C233 6(2) . . . . ?
C231 C232 C233 C234 -5(2) . . . . ?
C230 N230 C234 C233 7(2) . . . . ?
Ga2 N230 C234 C233 175.0(13) . . . . ?
C232 C233 C234 N230 -2(3) . . . . ?
C244 N240 C240 C241 3(3) . . . . ?
Ga2 N240 C240 C241 -169.0(11) . . . . ?
N240 C240 C241 C242 0(2) . . . . ?
C240 C241 C242 C243 -7(2) . . . . ?
C241 C242 C243 C244 11(3) . . . . ?
C240 N240 C244 C243 2(3) . . . . ?
Ga2 N240 C244 C243 173.9(14) . . . . ?
C242 C243 C244 N240 -9(3) . . . . ?
C304 N300 C300 C301 0.5(12) . . . . ?
N300 C300 C301 C302 -1.9(12) . . . . ?
C300 C301 C302 C303 1.4(12) . . . . ?
C301 C302 C303 C304 0.3(13) . . . . ?
C300 N300 C304 C303 1.3(13) . . . . ?
C302 C303 C304 N300 -1.7(14) . . . . ?
C314 N310 C310 C311 -4(2) . . . . ?
N310 C310 C311 C312 -6.8(19) . . . . ?
C310 C311 C312 C313 15(3) . . . . ?
C311 C312 C313 C314 -11(3) . . . . ?
C310 N310 C314 C313 6(3) . . . . ?
C312 C313 C314 N310 2(3) . . . . ?

_refine_diff_density_max         0.784
_refine_diff_density_min         -1.666
_refine_diff_density_rms         0.096




