# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1830533'
_audit_update_record             
;
2018-03-17 deposited with the CCDC.
2018-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C134 H138 Gd4 N18 O16'
_chemical_formula_weight         2885.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   19.1634(7)
_cell_length_b                   17.2152(6)
_cell_length_c                   22.4329(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.6210(10)
_cell_angle_gamma                90.00
_cell_volume                     6727.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7817
_cell_measurement_theta_min      2.746
_cell_measurement_theta_max      27.351

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2904
_exptl_absorpt_coefficient_mu    2.013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5393
_exptl_absorpt_correction_T_max  0.8090
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            76780
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         25.01
_reflns_number_total             11854
_reflns_number_gt                9621
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 315 23 ' '
2 0.140 -0.033 0.585 22 2 ' '
3 0.860 0.033 0.415 22 2 ' '
4 0.500 0.500 0.500 315 23 ' '
5 0.360 0.467 0.915 22 2 ' '
6 0.640 0.533 0.085 22 2 ' '
_platon_squeeze_details          
;
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0293P)²+25.4861P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11854
_refine_ls_number_parameters     824
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0844
_refine_ls_wR_factor_gt          0.0740
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.852545(12) 0.547726(13) 0.367479(10) 0.01600(7) Uani 1 1 d . . .
Gd2 Gd 0.945118(12) 0.403619(13) 0.494616(10) 0.01638(7) Uani 1 1 d . . .
O5 O 0.76965(19) 0.6110(2) 0.40524(16) 0.0260(8) Uani 1 1 d . . .
O6 O 1.0124(2) 0.29316(19) 0.48449(16) 0.0285(8) Uani 1 1 d . . .
O3 O 0.81733(17) 0.43984(19) 0.41661(15) 0.0222(7) Uani 1 1 d . . .
O7 O 0.88205(19) 0.2952(2) 0.50878(17) 0.0296(8) Uani 1 1 d . . .
O1 O 0.94076(18) 0.44059(18) 0.38869(14) 0.0203(7) Uani 1 1 d . . .
O4 O 0.79486(19) 0.64788(19) 0.29315(15) 0.0257(8) Uani 1 1 d . . .
N4 N 0.8883(2) 0.4500(2) 0.57333(18) 0.0233(9) Uani 1 1 d . . .
C5 C 0.9311(3) 0.4501(3) 0.2801(2) 0.0212(10) Uani 1 1 d . . .
C23 C 1.0284(3) 0.3452(3) 0.7114(2) 0.0322(12) Uani 1 1 d . . .
H23 H 1.0723 0.3153 0.7216 0.039 Uiso 1 1 calc R . .
N1 N 0.8710(2) 0.5004(2) 0.26717(18) 0.0227(9) Uani 1 1 d . . .
N2 N 1.0393(3) 0.3551(3) 0.1963(2) 0.0470(14) Uani 1 1 d . . .
N7 N 0.7164(2) 0.4908(2) 0.29807(18) 0.0232(9) Uani 1 1 d . . .
N8 N 0.5093(2) 0.3543(3) 0.3248(2) 0.0409(12) Uani 1 1 d . . .
C6 C 0.9683(3) 0.4211(3) 0.3458(2) 0.0180(10) Uani 1 1 d . . .
C17 C 0.7889(3) 0.5005(4) 0.6015(3) 0.0430(15) Uani 1 1 d . . .
H17 H 0.7432 0.5282 0.5883 0.052 Uiso 1 1 calc R . .
N5 N 0.9011(3) 0.4118(4) 0.7916(2) 0.0603(17) Uani 1 1 d . . .
C65 C 0.8240(5) 0.2354(4) 0.5948(3) 0.063(2) Uani 1 1 d . . .
H65A H 0.8685 0.2483 0.6338 0.095 Uiso 1 1 calc R . .
H65B H 0.7873 0.2090 0.6065 0.095 Uiso 1 1 calc R . .
H65C H 0.8015 0.2820 0.5712 0.095 Uiso 1 1 calc R . .
C24 C 0.9950(3) 0.3820(3) 0.6513(2) 0.0234(11) Uani 1 1 d . . .
C3 C 0.9135(3) 0.4551(4) 0.1673(3) 0.0371(14) Uani 1 1 d . . .
H3 H 0.9273 0.4405 0.1337 0.045 Uiso 1 1 calc R . .
C36 C 0.7448(3) 0.4188(3) 0.3970(2) 0.0222(10) Uani 1 1 d . . .
C4 C 0.9556(3) 0.4268(3) 0.2313(2) 0.0284(12) Uani 1 1 d . . .
C38 C 0.6409(3) 0.3528(4) 0.4113(3) 0.0358(13) Uani 1 1 d . . .
H38 H 0.6253 0.3228 0.4380 0.043 Uiso 1 1 calc R . .
C2 C 0.8529(3) 0.5038(4) 0.1542(2) 0.0387(14) Uani 1 1 d . . .
H2 H 0.8243 0.5220 0.1119 0.046 Uiso 1 1 calc R . .
C34 C 0.6121(3) 0.4205(3) 0.3096(2) 0.0286(12) Uani 1 1 d . . .
C35 C 0.6898(3) 0.4441(3) 0.3333(2) 0.0237(11) Uani 1 1 d . . .
C40 C 0.4781(3) 0.3423(4) 0.3631(3) 0.0523(18) Uani 1 1 d . . .
H40 H 0.5067 0.3499 0.4078 0.063 Uiso 1 1 calc R . .
C33 C 0.5627(3) 0.4453(3) 0.2462(3) 0.0371(14) Uani 1 1 d . . .
H33 H 0.5111 0.4315 0.2285 0.044 Uiso 1 1 calc R . .
C48 C 0.7153(4) 0.8251(3) 0.2398(3) 0.0479(16) Uani 1 1 d . . .
H48A H 0.6836 0.8332 0.2630 0.072 Uiso 1 1 calc R . .
H48B H 0.6981 0.8582 0.2019 0.072 Uiso 1 1 calc R . .
H48C H 0.7676 0.8373 0.2681 0.072 Uiso 1 1 calc R . .
C32 C 0.5904(3) 0.4892(4) 0.2109(3) 0.0402(14) Uani 1 1 d . . .
H32 H 0.5584 0.5044 0.1684 0.048 Uiso 1 1 calc R . .
C37 C 0.7180(3) 0.3739(3) 0.4336(2) 0.0315(12) Uani 1 1 d . . .
H37 H 0.7524 0.3570 0.4748 0.038 Uiso 1 1 calc R . .
C19 C 0.9237(3) 0.4202(3) 0.6354(2) 0.0252(11) Uani 1 1 d . . .
C39 C 0.5877(3) 0.3755(3) 0.3505(3) 0.0336(13) Uani 1 1 d . . .
C52 C 0.7104(3) 0.6524(3) 0.3761(3) 0.0310(12) Uani 1 1 d . . .
C18 C 0.8233(3) 0.4884(3) 0.5578(3) 0.0314(12) Uani 1 1 d . . .
H18 H 0.7990 0.5085 0.5156 0.038 Uiso 1 1 calc R . .
C64 C 0.8476(4) 0.1820(4) 0.5512(3) 0.0459(16) Uani 1 1 d . . .
C61 C 1.0177(3) 0.2241(3) 0.5061(3) 0.0362(14) Uani 1 1 d . . .
C50 C 0.7355(3) 0.6895(3) 0.2802(2) 0.0297(12) Uani 1 1 d . . .
C49 C 0.7098(4) 0.7417(3) 0.2187(3) 0.0430(15) Uani 1 1 d . . .
C51 C 0.6924(3) 0.6904(3) 0.3166(3) 0.0363(13) Uani 1 1 d . . .
H51 H 0.6471 0.7190 0.2998 0.044 Uiso 1 1 calc R . .
C7 C 1.0313(3) 0.3731(3) 0.3600(2) 0.0260(11) Uani 1 1 d . . .
H7 H 1.0577 0.3550 0.4026 0.031 Uiso 1 1 calc R . .
C20 C 0.8920(3) 0.4289(3) 0.6822(2) 0.0324(13) Uani 1 1 d . . .
C9 C 1.0190(3) 0.3761(3) 0.2480(2) 0.0317(12) Uani 1 1 d . . .
C31 C 0.6667(3) 0.5115(3) 0.2386(2) 0.0302(12) Uani 1 1 d . . .
H31 H 0.6842 0.5428 0.2139 0.036 Uiso 1 1 calc R . .
C63 C 0.9021(3) 0.2263(3) 0.5286(3) 0.0358(13) Uani 1 1 d . . .
C41 C 0.3977(4) 0.3167(5) 0.3400(3) 0.0560(18) Uani 1 1 d . . .
C16 C 0.8234(3) 0.4712(4) 0.6633(3) 0.0430(15) Uani 1 1 d . . .
H16 H 0.8016 0.4790 0.6929 0.052 Uiso 1 1 calc R . .
C67 C 0.8831(5) 0.1080(5) 0.5897(5) 0.090(3) Uani 1 1 d . . .
H67A H 0.9304 0.1206 0.6262 0.135 Uiso 1 1 calc R . .
H67B H 0.8929 0.0717 0.5616 0.135 Uiso 1 1 calc R . .
H67C H 0.8482 0.0852 0.6054 0.135 Uiso 1 1 calc R . .
C60 C 1.0865(4) 0.1754(4) 0.5080(3) 0.0483(16) Uani 1 1 d U . .
O2 O 1.02731(17) 0.38546(18) 0.60908(14) 0.0205(7) Uani 1 1 d . . .
C8 C 1.0560(3) 0.3512(3) 0.3122(3) 0.0325(12) Uani 1 1 d . . .
H8 H 1.0986 0.3189 0.3238 0.039 Uiso 1 1 calc R . .
C21 C 0.9321(3) 0.3954(4) 0.7458(3) 0.0393(14) Uani 1 1 d . . .
C62 C 0.9670(4) 0.1909(3) 0.5295(3) 0.0446(16) Uani 1 1 d . . .
H62 H 0.9780 0.1410 0.5468 0.054 Uiso 1 1 calc R . .
C66 C 0.7764(4) 0.1603(5) 0.4895(3) 0.063(2) Uani 1 1 d . . .
H66A H 0.7417 0.1311 0.5017 0.095 Uiso 1 1 calc R . .
H66B H 0.7914 0.1295 0.4612 0.095 Uiso 1 1 calc R . .
H66C H 0.7515 0.2068 0.4670 0.095 Uiso 1 1 calc R . .
C22 C 0.9965(4) 0.3524(4) 0.7575(3) 0.0427(15) Uani 1 1 d . . .
H22 H 1.0202 0.3269 0.7975 0.051 Uiso 1 1 calc R . .
C1 C 0.8345(3) 0.5260(3) 0.2063(2) 0.0318(12) Uani 1 1 d . . .
H1 H 0.7943 0.5607 0.1974 0.038 Uiso 1 1 calc R . .
C10 C 1.0713(3) 0.2906(5) 0.1972(3) 0.0520(18) Uani 1 1 d . . .
H10 H 1.0832 0.2571 0.2326 0.062 Uiso 1 1 calc R . .
C53 C 0.6537(4) 0.6599(4) 0.4085(4) 0.0529(18) Uani 1 1 d U . .
C57 C 1.1265(6) 0.2152(6) 0.4695(5) 0.103(3) Uani 1 1 d U . .
H57A H 1.0915 0.2189 0.4241 0.154 Uiso 1 1 calc R . .
H57B H 1.1705 0.1852 0.4734 0.154 Uiso 1 1 calc R . .
H57C H 1.1427 0.2663 0.4869 0.154 Uiso 1 1 calc R . .
C11 C 1.0895(4) 0.2688(5) 0.1416(4) 0.068(2) Uani 1 1 d U . .
C58 C 1.1463(5) 0.1726(6) 0.5782(4) 0.091(3) Uani 1 1 d U . .
H58A H 1.1613 0.2246 0.5939 0.137 Uiso 1 1 calc R . .
H58B H 1.1903 0.1443 0.5801 0.137 Uiso 1 1 calc R . .
H58C H 1.1252 0.1473 0.6051 0.137 Uiso 1 1 calc R . .
C47 C 0.6265(6) 0.7236(6) 0.1734(4) 0.129(5) Uani 1 1 d U . .
H47A H 0.5942 0.7359 0.1953 0.194 Uiso 1 1 calc R . .
H47B H 0.6216 0.6695 0.1623 0.194 Uiso 1 1 calc R . .
H47C H 0.6113 0.7541 0.1342 0.194 Uiso 1 1 calc R . .
C42 C 0.3556(4) 0.2979(6) 0.2753(4) 0.092(3) Uani 1 1 d . . .
H42 H 0.3765 0.3031 0.2448 0.111 Uiso 1 1 calc R . .
N9 N 0.2461(4) 0.2645(7) 0.2972(5) 0.131(4) Uani 1 1 d . . .
C15 C 1.1146(5) 0.1954(6) 0.1368(5) 0.091(3) Uani 1 1 d U . .
H15 H 1.1237 0.1594 0.1701 0.109 Uiso 1 1 calc R . .
C54 C 0.6354(6) 0.7421(5) 0.4157(5) 0.096(3) Uani 1 1 d . . .
H54A H 0.6792 0.7666 0.4492 0.144 Uiso 1 1 calc R . .
H54B H 0.5928 0.7442 0.4277 0.144 Uiso 1 1 calc R . .
H54C H 0.6222 0.7689 0.3749 0.144 Uiso 1 1 calc R . .
C45 C 0.3633(4) 0.3061(7) 0.3822(4) 0.100(4) Uani 1 1 d . . .
H45 H 0.3903 0.3158 0.4268 0.120 Uiso 1 1 calc R . .
C26 C 0.9021(6) 0.4237(6) 0.8969(4) 0.082(3) Uani 1 1 d U . .
C25 C 0.9335(6) 0.4024(6) 0.8490(4) 0.091(3) Uani 1 1 d . A .
H25 H 0.9821 0.3800 0.8651 0.109 Uiso 1 1 calc R . .
C46 C 0.7602(7) 0.7316(5) 0.1826(4) 0.111(4) Uani 1 1 d U . .
H46A H 0.7421 0.7646 0.1446 0.166 Uiso 1 1 calc R . .
H46B H 0.7585 0.6785 0.1692 0.166 Uiso 1 1 calc R . .
H46C H 0.8120 0.7455 0.2110 0.166 Uiso 1 1 calc R . .
C56 C 0.6732(6) 0.6119(7) 0.4639(5) 0.123(4) Uani 1 1 d U . .
H56A H 0.6813 0.5598 0.4530 0.185 Uiso 1 1 calc R . .
H56B H 0.6322 0.6123 0.4780 0.185 Uiso 1 1 calc R . .
H56C H 0.7193 0.6308 0.4987 0.185 Uiso 1 1 calc R . .
C44 C 0.2877(5) 0.2806(8) 0.3576(6) 0.115(4) Uani 1 1 d . . .
H44 H 0.2656 0.2747 0.3872 0.138 Uiso 1 1 calc R . .
C55 C 0.5738(5) 0.6275(7) 0.3561(6) 0.118(4) Uani 1 1 d . . .
H55A H 0.5610 0.6527 0.3147 0.176 Uiso 1 1 calc R . .
H55B H 0.5344 0.6376 0.3710 0.176 Uiso 1 1 calc R . .
H55C H 0.5778 0.5725 0.3510 0.176 Uiso 1 1 calc R . .
C59 C 1.0636(6) 0.0954(5) 0.4825(7) 0.130(4) Uani 1 1 d U . .
H59A H 1.0444 0.0684 0.5100 0.195 Uiso 1 1 calc R . .
H59B H 1.1073 0.0683 0.4824 0.195 Uiso 1 1 calc R . .
H59C H 1.0242 0.0980 0.4386 0.195 Uiso 1 1 calc R . .
N6 N 0.8468(7) 0.4701(8) 0.9892(5) 0.134(4) Uani 1 1 d . . .
C14 C 1.1264(7) 0.1750(8) 0.0804(7) 0.123(4) Uani 1 1 d U . .
H14 H 1.1431 0.1251 0.0772 0.147 Uiso 1 1 calc R . .
C43 C 0.2822(5) 0.2714(9) 0.2566(5) 0.137(5) Uani 1 1 d . . .
H43 H 0.2550 0.2571 0.2130 0.165 Uiso 1 1 calc R . .
N3 N 1.1148(7) 0.2235(8) 0.0338(6) 0.145(4) Uani 1 1 d U . .
C12 C 1.0775(6) 0.3178(8) 0.0910(5) 0.121(4) Uani 1 1 d U . .
H12 H 1.0597 0.3679 0.0918 0.145 Uiso 1 1 calc R . .
C28A C 0.8234(13) 0.5200(16) 0.9279(11) 0.103(8) Uani 0.461(10) 1 d PU A 2
H28A H 0.7939 0.5648 0.9208 0.124 Uiso 0.461(10) 1 calc PR A 2
C30B C 0.9641(10) 0.4488(10) 0.9653(7) 0.076(5) Uani 0.539(10) 1 d PU A 1
H30B H 1.0162 0.4513 0.9752 0.091 Uiso 0.539(10) 1 calc PR A 1
C28B C 0.8106(11) 0.4465(12) 0.9343(9) 0.088(5) Uani 0.539(10) 1 d PU A 1
H28B H 0.7581 0.4414 0.9223 0.106 Uiso 0.539(10) 1 calc PR A 1
C13 C 1.0917(8) 0.2939(10) 0.0373(7) 0.163(6) Uani 1 1 d U . .
H13 H 1.0846 0.3289 0.0037 0.195 Uiso 1 1 calc R . .
C29B C 0.9337(11) 0.4672(11) 1.0102(8) 0.085(5) Uani 0.539(10) 1 d PU A 1
H29B H 0.9666 0.4779 1.0535 0.102 Uiso 0.539(10) 1 calc PR A 1
O8 O 0.93135(16) 0.54480(18) 0.48060(14) 0.0171(7) Uani 1 1 d . . .
C27B C 0.8352(10) 0.4253(11) 0.8849(8) 0.072(5) Uani 0.539(10) 1 d PU A 1
H27B H 0.7992 0.4126 0.8430 0.086 Uiso 0.539(10) 1 calc PR A 1
C30A C 0.8998(12) 0.3788(13) 0.9466(9) 0.084(6) Uani 0.461(10) 1 d PU A 2
H30A H 0.9211 0.3293 0.9535 0.101 Uiso 0.461(10) 1 calc PR A 2
C27A C 0.8517(11) 0.4907(14) 0.8821(9) 0.078(6) Uani 0.461(10) 1 d PU A 2
H27A H 0.8373 0.5155 0.8418 0.094 Uiso 0.461(10) 1 calc PR A 2
C29A C 0.8649(14) 0.4074(14) 0.9881(10) 0.084(6) Uani 0.461(10) 1 d PU A 2
H29A H 0.8566 0.3722 1.0159 0.101 Uiso 0.461(10) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O4 2.332(3) . ?
Gd1 O8 2.351(3) . ?
Gd1 O5 2.356(3) . ?
Gd1 O3 2.396(3) . ?
Gd1 O1 2.412(3) . ?
Gd1 O2 2.427(3) 3_766 ?
Gd1 N1 2.553(4) . ?
Gd1 N7 2.608(4) . ?
Gd1 Gd2 3.6359(3) . ?
Gd1 Gd2 3.9130(3) 3_766 ?
Gd2 O7 2.317(3) . ?
Gd2 O6 2.361(3) . ?
Gd2 O8 2.367(3) 3_766 ?
Gd2 O2 2.409(3) . ?
Gd2 O3 2.424(3) . ?
Gd2 O1 2.428(3) . ?
Gd2 O8 2.451(3) . ?
Gd2 N4 2.557(4) . ?
Gd2 Gd2 3.8821(5) 3_766 ?
Gd2 Gd1 3.9130(3) 3_766 ?
O5 C52 1.267(6) . ?
O6 C61 1.271(6) . ?
O3 C36 1.322(5) . ?
O7 C63 1.268(6) . ?
O1 C6 1.320(5) . ?
O4 C50 1.270(6) . ?
N4 C18 1.323(6) . ?
N4 C19 1.369(6) . ?
C5 N1 1.371(6) . ?
C5 C4 1.415(7) . ?
C5 C6 1.434(6) . ?
C23 C24 1.382(7) . ?
C23 C22 1.408(8) . ?
N1 C1 1.324(6) . ?
N2 C10 1.264(8) . ?
N2 C9 1.414(6) . ?
N7 C31 1.325(6) . ?
N7 C35 1.368(6) . ?
N8 C40 1.250(7) . ?
N8 C39 1.416(6) . ?
C6 C7 1.385(7) . ?
C17 C16 1.361(8) . ?
C17 C18 1.406(7) . ?
N5 C25 1.185(9) . ?
N5 C21 1.412(7) . ?
C65 C64 1.541(10) . ?
C24 O2 1.332(6) . ?
C24 C19 1.421(7) . ?
C3 C2 1.362(8) . ?
C3 C4 1.410(7) . ?
C36 C37 1.374(7) . ?
C36 C35 1.444(6) . ?
C4 C9 1.415(7) . ?
C38 C39 1.375(7) . ?
C38 C37 1.396(7) . ?
C2 C1 1.405(7) . ?
C34 C33 1.407(7) . ?
C34 C35 1.415(7) . ?
C34 C39 1.423(7) . ?
C40 C41 1.475(8) . ?
C33 C32 1.352(8) . ?
C48 C49 1.502(8) . ?
C32 C31 1.383(7) . ?
C19 C20 1.423(7) . ?
C52 C51 1.395(8) . ?
C52 C53 1.545(8) . ?
C64 C66 1.530(8) . ?
C64 C67 1.530(9) . ?
C64 C63 1.539(8) . ?
C61 C62 1.404(9) . ?
C61 C60 1.547(8) . ?
C50 C51 1.384(8) . ?
C50 C49 1.545(7) . ?
C49 C46 1.505(10) . ?
C49 C47 1.525(10) . ?
C7 C8 1.394(7) . ?
C20 C16 1.405(8) . ?
C20 C21 1.431(8) . ?
C9 C8 1.382(7) . ?
C63 C62 1.379(8) . ?
C41 C42 1.373(10) . ?
C41 C45 1.374(10) . ?
C60 C59 1.486(10) . ?
C60 C58 1.514(10) . ?
C60 C57 1.535(11) . ?
O2 Gd1 2.427(3) 3_766 ?
C21 C22 1.368(9) . ?
C10 C11 1.477(9) . ?
C53 C56 1.408(10) . ?
C53 C54 1.484(10) . ?
C53 C55 1.593(12) . ?
C11 C12 1.357(14) . ?
C11 C15 1.371(12) . ?
C42 C43 1.368(11) . ?
N9 C44 1.284(12) . ?
N9 C43 1.358(12) . ?
C15 C14 1.419(13) . ?
C45 C44 1.388(11) . ?
C26 C27B 1.195(18) . ?
C26 C30A 1.372(19) . ?
C26 C27A 1.45(2) . ?
C26 C25 1.479(11) . ?
C26 C30B 1.561(18) . ?
N6 C29A 1.14(2) . ?
N6 C28B 1.21(2) . ?
N6 C28A 1.52(3) . ?
N6 C29B 1.53(2) . ?
C14 N3 1.283(16) . ?
N3 C13 1.305(17) . ?
C12 C13 1.401(14) . ?
C28A C27A 1.44(3) . ?
C30B C29B 1.39(2) . ?
C28B C27B 1.42(2) . ?
O8 Gd2 2.367(3) 3_766 ?
C30A C29A 1.44(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Gd1 O8 133.42(11) . . ?
O4 Gd1 O5 74.06(11) . . ?
O8 Gd1 O5 81.26(11) . . ?
O4 Gd1 O3 139.61(11) . . ?
O8 Gd1 O3 70.39(10) . . ?
O5 Gd1 O3 80.32(11) . . ?
O4 Gd1 O1 142.28(11) . . ?
O8 Gd1 O1 71.85(10) . . ?
O5 Gd1 O1 143.62(11) . . ?
O3 Gd1 O1 67.97(11) . . ?
O4 Gd1 O2 85.92(11) . 3_766 ?
O8 Gd1 O2 69.61(10) . 3_766 ?
O5 Gd1 O2 115.07(11) . 3_766 ?
O3 Gd1 O2 133.73(10) . 3_766 ?
O1 Gd1 O2 78.23(11) . 3_766 ?
O4 Gd1 N1 78.72(12) . . ?
O8 Gd1 N1 132.99(11) . . ?
O5 Gd1 N1 145.75(12) . . ?
O3 Gd1 N1 109.08(12) . . ?
O1 Gd1 N1 65.57(11) . . ?
O2 Gd1 N1 82.82(12) 3_766 . ?
O4 Gd1 N7 78.03(12) . . ?
O8 Gd1 N7 132.00(11) . . ?
O5 Gd1 N7 74.45(12) . . ?
O3 Gd1 N7 65.18(11) . . ?
O1 Gd1 N7 105.97(12) . . ?
O2 Gd1 N7 158.39(11) 3_766 . ?
N1 Gd1 N7 79.94(12) . . ?
O4 Gd1 Gd2 175.05(8) . . ?
O8 Gd1 Gd2 41.82(8) . . ?
O5 Gd1 Gd2 102.43(8) . . ?
O3 Gd1 Gd2 41.33(7) . . ?
O1 Gd1 Gd2 41.46(7) . . ?
O2 Gd1 Gd2 92.56(7) 3_766 . ?
N1 Gd1 Gd2 105.78(9) . . ?
N7 Gd1 Gd2 104.58(9) . . ?
O4 Gd1 Gd2 115.17(8) . 3_766 ?
O8 Gd1 Gd2 34.11(7) . 3_766 ?
O5 Gd1 Gd2 102.19(8) . 3_766 ?
O3 Gd1 Gd2 100.28(7) . 3_766 ?
O1 Gd1 Gd2 68.00(7) . 3_766 ?
O2 Gd1 Gd2 35.83(7) 3_766 3_766 ?
N1 Gd1 Gd2 108.04(9) . 3_766 ?
N7 Gd1 Gd2 165.34(9) . 3_766 ?
Gd2 Gd1 Gd2 61.767(7) . 3_766 ?
O7 Gd2 O6 72.62(13) . . ?
O7 Gd2 O8 142.92(11) . 3_766 ?
O6 Gd2 O8 77.98(11) . 3_766 ?
O7 Gd2 O2 84.03(11) . . ?
O6 Gd2 O2 81.79(11) . . ?
O8 Gd2 O2 69.67(10) 3_766 . ?
O7 Gd2 O3 83.02(11) . . ?
O6 Gd2 O3 124.45(11) . . ?
O8 Gd2 O3 133.12(10) 3_766 . ?
O2 Gd2 O3 144.90(11) . . ?
O7 Gd2 O1 122.57(11) . . ?
O6 Gd2 O1 85.09(11) . . ?
O8 Gd2 O1 75.81(10) 3_766 . ?
O2 Gd2 O1 144.89(10) . . ?
O3 Gd2 O1 67.26(10) . . ?
O7 Gd2 O8 141.48(11) . . ?
O6 Gd2 O8 145.10(11) . . ?
O8 Gd2 O8 72.65(11) 3_766 . ?
O2 Gd2 O8 104.66(10) . . ?
O3 Gd2 O8 68.28(10) . . ?
O1 Gd2 O8 69.90(10) . . ?
O7 Gd2 N4 76.16(13) . . ?
O6 Gd2 N4 136.43(12) . . ?
O8 Gd2 N4 113.09(11) 3_766 . ?
O2 Gd2 N4 65.28(11) . . ?
O3 Gd2 N4 79.96(11) . . ?
O1 Gd2 N4 137.98(12) . . ?
O8 Gd2 N4 74.03(11) . . ?
O7 Gd2 Gd1 123.06(8) . . ?
O6 Gd2 Gd1 125.56(8) . . ?
O8 Gd2 Gd1 92.39(7) 3_766 . ?
O2 Gd2 Gd1 144.43(8) . . ?
O3 Gd2 Gd1 40.74(8) . . ?
O1 Gd2 Gd1 41.12(7) . . ?
O8 Gd2 Gd1 39.78(7) . . ?
N4 Gd2 Gd1 96.87(9) . . ?
O7 Gd2 Gd2 168.64(9) . 3_766 ?
O6 Gd2 Gd2 113.01(9) . 3_766 ?
O8 Gd2 Gd2 37.06(8) 3_766 3_766 ?
O2 Gd2 Gd2 87.01(7) . 3_766 ?
O3 Gd2 Gd2 100.56(8) . 3_766 ?
O1 Gd2 Gd2 68.51(7) . 3_766 ?
O8 Gd2 Gd2 35.59(7) . 3_766 ?
N4 Gd2 Gd2 93.75(9) . 3_766 ?
Gd1 Gd2 Gd2 62.628(7) . 3_766 ?
O7 Gd2 Gd1 117.76(8) . 3_766 ?
O6 Gd2 Gd1 81.22(8) . 3_766 ?
O8 Gd2 Gd1 33.85(7) 3_766 3_766 ?
O2 Gd2 Gd1 36.15(7) . 3_766 ?
O3 Gd2 Gd1 152.36(8) . 3_766 ?
O1 Gd2 Gd1 109.66(7) . 3_766 ?
O8 Gd2 Gd1 84.69(7) . 3_766 ?
N4 Gd2 Gd1 87.35(8) . 3_766 ?
Gd1 Gd2 Gd1 118.232(7) . 3_766 ?
Gd2 Gd2 Gd1 55.604(6) 3_766 3_766 ?
C52 O5 Gd1 131.9(3) . . ?
C61 O6 Gd2 132.5(4) . . ?
C36 O3 Gd1 121.2(3) . . ?
C36 O3 Gd2 140.9(3) . . ?
Gd1 O3 Gd2 97.93(11) . . ?
C63 O7 Gd2 134.6(3) . . ?
C6 O1 Gd1 120.8(3) . . ?
C6 O1 Gd2 141.8(3) . . ?
Gd1 O1 Gd2 97.42(11) . . ?
C50 O4 Gd1 133.9(3) . . ?
C18 N4 C19 117.9(4) . . ?
C18 N4 Gd2 126.8(3) . . ?
C19 N4 Gd2 114.3(3) . . ?
N1 C5 C4 122.4(4) . . ?
N1 C5 C6 116.8(4) . . ?
C4 C5 C6 120.8(4) . . ?
C24 C23 C22 120.7(5) . . ?
C1 N1 C5 117.6(4) . . ?
C1 N1 Gd1 126.6(3) . . ?
C5 N1 Gd1 115.4(3) . . ?
C10 N2 C9 120.6(6) . . ?
C31 N7 C35 117.1(4) . . ?
C31 N7 Gd1 128.4(3) . . ?
C35 N7 Gd1 113.4(3) . . ?
C40 N8 C39 119.5(5) . . ?
O1 C6 C7 123.9(4) . . ?
O1 C6 C5 118.8(4) . . ?
C7 C6 C5 117.2(4) . . ?
C16 C17 C18 119.0(5) . . ?
C25 N5 C21 125.0(7) . . ?
O2 C24 C23 123.5(5) . . ?
O2 C24 C19 118.9(4) . . ?
C23 C24 C19 117.6(5) . . ?
C2 C3 C4 120.4(5) . . ?
O3 C36 C37 123.9(4) . . ?
O3 C36 C35 118.6(4) . . ?
C37 C36 C35 117.4(4) . . ?
C3 C4 C9 123.0(5) . . ?
C3 C4 C5 117.2(5) . . ?
C9 C4 C5 119.8(4) . . ?
C39 C38 C37 121.3(5) . . ?
C3 C2 C1 118.3(5) . . ?
C33 C34 C35 117.0(5) . . ?
C33 C34 C39 123.7(5) . . ?
C35 C34 C39 119.3(4) . . ?
N7 C35 C34 122.5(4) . . ?
N7 C35 C36 117.0(4) . . ?
C34 C35 C36 120.4(4) . . ?
N8 C40 C41 122.4(6) . . ?
C32 C33 C34 119.9(5) . . ?
C33 C32 C31 119.4(5) . . ?
C36 C37 C38 122.3(5) . . ?
N4 C19 C24 116.5(4) . . ?
N4 C19 C20 121.9(5) . . ?
C24 C19 C20 121.6(5) . . ?
C38 C39 N8 123.6(5) . . ?
C38 C39 C34 119.2(5) . . ?
N8 C39 C34 117.2(5) . . ?
O5 C52 C51 124.7(5) . . ?
O5 C52 C53 117.3(5) . . ?
C51 C52 C53 118.0(5) . . ?
N4 C18 C17 123.7(5) . . ?
C66 C64 C67 109.1(6) . . ?
C66 C64 C63 107.2(5) . . ?
C67 C64 C63 113.3(6) . . ?
C66 C64 C65 109.4(6) . . ?
C67 C64 C65 108.5(6) . . ?
C63 C64 C65 109.3(5) . . ?
O6 C61 C62 124.5(5) . . ?
O6 C61 C60 116.7(5) . . ?
C62 C61 C60 118.8(5) . . ?
O4 C50 C51 124.6(5) . . ?
O4 C50 C49 117.1(5) . . ?
C51 C50 C49 118.3(5) . . ?
C48 C49 C46 107.7(6) . . ?
C48 C49 C47 108.7(6) . . ?
C46 C49 C47 110.3(7) . . ?
C48 C49 C50 108.6(5) . . ?
C46 C49 C50 112.0(5) . . ?
C47 C49 C50 109.4(5) . . ?
C50 C51 C52 126.1(5) . . ?
C6 C7 C8 121.8(5) . . ?
C16 C20 C19 117.7(5) . . ?
C16 C20 C21 123.7(5) . . ?
C19 C20 C21 118.5(5) . . ?
C8 C9 N2 125.3(5) . . ?
C8 C9 C4 118.5(5) . . ?
N2 C9 C4 116.2(5) . . ?
N7 C31 C32 124.0(5) . . ?
O7 C63 C62 123.9(5) . . ?
O7 C63 C64 115.6(5) . . ?
C62 C63 C64 120.5(5) . . ?
C42 C41 C45 117.3(7) . . ?
C42 C41 C40 120.7(6) . . ?
C45 C41 C40 121.9(7) . . ?
C17 C16 C20 119.8(5) . . ?
C59 C60 C58 110.2(7) . . ?
C59 C60 C57 109.5(8) . . ?
C58 C60 C57 105.1(7) . . ?
C59 C60 C61 112.3(6) . . ?
C58 C60 C61 108.2(6) . . ?
C57 C60 C61 111.2(5) . . ?
C24 O2 Gd2 118.2(3) . . ?
C24 O2 Gd1 123.2(3) . 3_766 ?
Gd2 O2 Gd1 108.03(11) . 3_766 ?
C9 C8 C7 121.8(5) . . ?
C22 C21 N5 126.0(5) . . ?
C22 C21 C20 118.4(5) . . ?
N5 C21 C20 115.6(5) . . ?
C63 C62 C61 125.1(5) . . ?
C21 C22 C23 122.7(5) . . ?
N1 C1 C2 124.1(5) . . ?
N2 C10 C11 119.6(7) . . ?
C56 C53 C54 116.8(8) . . ?
C56 C53 C52 112.8(5) . . ?
C54 C53 C52 112.1(6) . . ?
C56 C53 C55 105.4(8) . . ?
C54 C53 C55 102.5(7) . . ?
C52 C53 C55 105.8(6) . . ?
C12 C11 C15 116.7(8) . . ?
C12 C11 C10 122.2(8) . . ?
C15 C11 C10 121.0(9) . . ?
C43 C42 C41 118.5(8) . . ?
C44 N9 C43 115.0(8) . . ?
C11 C15 C14 119.4(11) . . ?
C41 C45 C44 119.2(8) . . ?
C27B C26 C30A 78.6(13) . . ?
C27B C26 C27A 51.8(11) . . ?
C30A C26 C27A 113.0(14) . . ?
C27B C26 C25 124.4(11) . . ?
C30A C26 C25 127.6(12) . . ?
C27A C26 C25 117.7(10) . . ?
C27B C26 C30B 121.3(12) . . ?
C30A C26 C30B 68.0(10) . . ?
C27A C26 C30B 99.5(12) . . ?
C25 C26 C30B 114.2(10) . . ?
N5 C25 C26 124.6(9) . . ?
N9 C44 C45 125.0(9) . . ?
C29A N6 C28B 73.1(16) . . ?
C29A N6 C28A 119.6(17) . . ?
C28B N6 C28A 55.9(13) . . ?
C29A N6 C29B 71.0(16) . . ?
C28B N6 C29B 113.2(13) . . ?
C28A N6 C29B 99.8(12) . . ?
N3 C14 C15 121.8(12) . . ?
N9 C43 C42 124.7(10) . . ?
C14 N3 C13 120.2(12) . . ?
C11 C12 C13 120.7(12) . . ?
C27A C28A N6 113(2) . . ?
C29B C30B C26 113.5(15) . . ?
N6 C28B C27B 130.2(18) . . ?
N3 C13 C12 121.2(15) . . ?
C30B C29B N6 120.9(15) . . ?
Gd1 O8 Gd2 112.04(12) . 3_766 ?
Gd1 O8 Gd2 98.40(11) . . ?
Gd2 O8 Gd2 107.35(11) 3_766 . ?
C26 C27B C28B 120.3(16) . . ?
C26 C30A C29A 120.9(19) . . ?
C28A C27A C26 121.9(18) . . ?
N6 C29A C30A 125(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
O4 Gd1 Gd2 O7 115.7(10) . . . . ?
O8 Gd1 Gd2 O7 132.63(15) . . . . ?
O5 Gd1 Gd2 O7 71.30(14) . . . . ?
O3 Gd1 Gd2 O7 12.06(16) . . . . ?
O1 Gd1 Gd2 O7 -103.37(16) . . . . ?
O2 Gd1 Gd2 O7 -172.33(13) 3_766 . . . ?
N1 Gd1 Gd2 O7 -89.07(14) . . . . ?
N7 Gd1 Gd2 O7 -5.62(14) . . . . ?
Gd2 Gd1 Gd2 O7 168.60(11) 3_766 . . . ?
O4 Gd1 Gd2 O6 -152.7(10) . . . . ?
O8 Gd1 Gd2 O6 -135.82(15) . . . . ?
O5 Gd1 Gd2 O6 162.85(14) . . . . ?
O3 Gd1 Gd2 O6 103.62(16) . . . . ?
O1 Gd1 Gd2 O6 -11.81(15) . . . . ?
O2 Gd1 Gd2 O6 -80.77(13) 3_766 . . . ?
N1 Gd1 Gd2 O6 2.49(14) . . . . ?
N7 Gd1 Gd2 O6 85.94(14) . . . . ?
Gd2 Gd1 Gd2 O6 -99.84(11) 3_766 . . . ?
O4 Gd1 Gd2 O8 -75.8(10) . . . 3_766 ?
O8 Gd1 Gd2 O8 -58.90(16) . . . 3_766 ?
O5 Gd1 Gd2 O8 -120.23(11) . . . 3_766 ?
O3 Gd1 Gd2 O8 -179.47(14) . . . 3_766 ?
O1 Gd1 Gd2 O8 65.11(13) . . . 3_766 ?
O2 Gd1 Gd2 O8 -3.86(10) 3_766 . . 3_766 ?
N1 Gd1 Gd2 O8 79.41(12) . . . 3_766 ?
N7 Gd1 Gd2 O8 162.86(12) . . . 3_766 ?
Gd2 Gd1 Gd2 O8 -22.92(7) 3_766 . . 3_766 ?
O4 Gd1 Gd2 O2 -18.4(10) . . . . ?
O8 Gd1 Gd2 O2 -1.55(16) . . . . ?
O5 Gd1 Gd2 O2 -62.88(15) . . . . ?
O3 Gd1 Gd2 O2 -122.12(17) . . . . ?
O1 Gd1 Gd2 O2 122.45(17) . . . . ?
O2 Gd1 Gd2 O2 53.49(18) 3_766 . . . ?
N1 Gd1 Gd2 O2 136.75(16) . . . . ?
N7 Gd1 Gd2 O2 -139.80(16) . . . . ?
Gd2 Gd1 Gd2 O2 34.42(13) 3_766 . . . ?
O4 Gd1 Gd2 O3 103.7(10) . . . . ?
O8 Gd1 Gd2 O3 120.57(16) . . . . ?
O5 Gd1 Gd2 O3 59.24(15) . . . . ?
O1 Gd1 Gd2 O3 -115.43(16) . . . . ?
O2 Gd1 Gd2 O3 175.61(14) 3_766 . . . ?
N1 Gd1 Gd2 O3 -101.13(15) . . . . ?
N7 Gd1 Gd2 O3 -17.68(15) . . . . ?
Gd2 Gd1 Gd2 O3 156.54(12) 3_766 . . . ?
O4 Gd1 Gd2 O1 -140.9(10) . . . . ?
O8 Gd1 Gd2 O1 -124.00(16) . . . . ?
O5 Gd1 Gd2 O1 174.67(14) . . . . ?
O3 Gd1 Gd2 O1 115.43(16) . . . . ?
O2 Gd1 Gd2 O1 -68.96(14) 3_766 . . . ?
N1 Gd1 Gd2 O1 14.30(15) . . . . ?
N7 Gd1 Gd2 O1 97.75(14) . . . . ?
Gd2 Gd1 Gd2 O1 -88.03(11) 3_766 . . . ?
O4 Gd1 Gd2 O8 -16.9(10) . . . . ?
O5 Gd1 Gd2 O8 -61.33(14) . . . . ?
O3 Gd1 Gd2 O8 -120.57(16) . . . . ?
O1 Gd1 Gd2 O8 124.00(16) . . . . ?
O2 Gd1 Gd2 O8 55.04(13) 3_766 . . . ?
N1 Gd1 Gd2 O8 138.30(14) . . . . ?
N7 Gd1 Gd2 O8 -138.25(14) . . . . ?
Gd2 Gd1 Gd2 O8 35.97(11) 3_766 . . . ?
O4 Gd1 Gd2 N4 37.8(10) . . . . ?
O8 Gd1 Gd2 N4 54.70(14) . . . . ?
O5 Gd1 Gd2 N4 -6.63(12) . . . . ?
O3 Gd1 Gd2 N4 -65.87(15) . . . . ?
O1 Gd1 Gd2 N4 178.71(14) . . . . ?
O2 Gd1 Gd2 N4 109.74(11) 3_766 . . . ?
N1 Gd1 Gd2 N4 -167.00(13) . . . . ?
N7 Gd1 Gd2 N4 -83.54(13) . . . . ?
Gd2 Gd1 Gd2 N4 90.68(9) 3_766 . . . ?
O4 Gd1 Gd2 Gd2 -52.9(10) . . . 3_766 ?
O8 Gd1 Gd2 Gd2 -35.97(11) . . . 3_766 ?
O5 Gd1 Gd2 Gd2 -97.30(9) . . . 3_766 ?
O3 Gd1 Gd2 Gd2 -156.54(12) . . . 3_766 ?
O1 Gd1 Gd2 Gd2 88.03(11) . . . 3_766 ?
O2 Gd1 Gd2 Gd2 19.07(7) 3_766 . . 3_766 ?
N1 Gd1 Gd2 Gd2 102.33(9) . . . 3_766 ?
N7 Gd1 Gd2 Gd2 -174.22(9) . . . 3_766 ?
O4 Gd1 Gd2 Gd1 -52.9(10) . . . 3_766 ?
O8 Gd1 Gd2 Gd1 -35.98(11) . . . 3_766 ?
O5 Gd1 Gd2 Gd1 -97.31(9) . . . 3_766 ?
O3 Gd1 Gd2 Gd1 -156.55(12) . . . 3_766 ?
O1 Gd1 Gd2 Gd1 88.03(11) . . . 3_766 ?
O2 Gd1 Gd2 Gd1 19.06(7) 3_766 . . 3_766 ?
N1 Gd1 Gd2 Gd1 102.33(9) . . . 3_766 ?
N7 Gd1 Gd2 Gd1 -174.22(9) . . . 3_766 ?
Gd2 Gd1 Gd2 Gd1 0.0 3_766 . . 3_766 ?
O4 Gd1 O5 C52 23.4(4) . . . . ?
O8 Gd1 O5 C52 163.5(5) . . . . ?
O3 Gd1 O5 C52 -125.1(4) . . . . ?
O1 Gd1 O5 C52 -154.3(4) . . . . ?
O2 Gd1 O5 C52 100.9(4) 3_766 . . . ?
N1 Gd1 O5 C52 -15.3(5) . . . . ?
N7 Gd1 O5 C52 -58.3(4) . . . . ?
Gd2 Gd1 O5 C52 -160.3(4) . . . . ?
Gd2 Gd1 O5 C52 136.4(4) 3_766 . . . ?
O7 Gd2 O6 C61 -24.4(4) . . . . ?
O8 Gd2 O6 C61 132.7(4) 3_766 . . . ?
O2 Gd2 O6 C61 61.8(4) . . . . ?
O3 Gd2 O6 C61 -92.8(4) . . . . ?
O1 Gd2 O6 C61 -150.8(4) . . . . ?
O8 Gd2 O6 C61 165.7(4) . . . . ?
N4 Gd2 O6 C61 21.7(5) . . . . ?
Gd1 Gd2 O6 C61 -143.1(4) . . . . ?
Gd2 Gd2 O6 C61 145.0(4) 3_766 . . . ?
Gd1 Gd2 O6 C61 98.4(4) 3_766 . . . ?
O4 Gd1 O3 C36 7.6(4) . . . . ?
O8 Gd1 O3 C36 142.7(3) . . . . ?
O5 Gd1 O3 C36 58.6(3) . . . . ?
O1 Gd1 O3 C36 -139.6(4) . . . . ?
O2 Gd1 O3 C36 174.1(3) 3_766 . . . ?
N1 Gd1 O3 C36 -87.4(3) . . . . ?
N7 Gd1 O3 C36 -18.7(3) . . . . ?
Gd2 Gd1 O3 C36 -179.8(4) . . . . ?
Gd2 Gd1 O3 C36 159.3(3) 3_766 . . . ?
O4 Gd1 O3 Gd2 -172.56(13) . . . . ?
O8 Gd1 O3 Gd2 -37.56(10) . . . . ?
O5 Gd1 O3 Gd2 -121.65(13) . . . . ?
O1 Gd1 O3 Gd2 40.17(10) . . . . ?
O2 Gd1 O3 Gd2 -6.08(19) 3_766 . . . ?
N1 Gd1 O3 Gd2 92.44(13) . . . . ?
N7 Gd1 O3 Gd2 161.11(16) . . . . ?
Gd2 Gd1 O3 Gd2 -20.88(10) 3_766 . . . ?
O7 Gd2 O3 C36 9.9(5) . . . . ?
O6 Gd2 O3 C36 73.2(5) . . . . ?
O8 Gd2 O3 C36 -179.5(4) 3_766 . . . ?
O2 Gd2 O3 C36 -59.2(5) . . . . ?
O1 Gd2 O3 C36 139.6(5) . . . . ?
O8 Gd2 O3 C36 -143.9(5) . . . . ?
N4 Gd2 O3 C36 -67.2(5) . . . . ?
Gd1 Gd2 O3 C36 179.7(5) . . . . ?
Gd2 Gd2 O3 C36 -159.2(5) 3_766 . . . ?
Gd1 Gd2 O3 C36 -131.2(4) 3_766 . . . ?
O7 Gd2 O3 Gd1 -169.84(13) . . . . ?
O6 Gd2 O3 Gd1 -106.51(14) . . . . ?
O8 Gd2 O3 Gd1 0.73(19) 3_766 . . . ?
O2 Gd2 O3 Gd1 121.04(16) . . . . ?
O1 Gd2 O3 Gd1 -40.09(10) . . . . ?
O8 Gd2 O3 Gd1 36.37(10) . . . . ?
N4 Gd2 O3 Gd1 113.06(13) . . . . ?
Gd2 Gd2 O3 Gd1 21.08(10) 3_766 . . . ?
Gd1 Gd2 O3 Gd1 49.1(2) 3_766 . . . ?
O6 Gd2 O7 C63 26.8(5) . . . . ?
O8 Gd2 O7 C63 -12.4(6) 3_766 . . . ?
O2 Gd2 O7 C63 -56.5(5) . . . . ?
O3 Gd2 O7 C63 156.2(5) . . . . ?
O1 Gd2 O7 C63 98.9(5) . . . . ?
O8 Gd2 O7 C63 -162.6(4) . . . . ?
N4 Gd2 O7 C63 -122.5(5) . . . . ?
Gd1 Gd2 O7 C63 148.3(4) . . . . ?
Gd2 Gd2 O7 C63 -94.7(7) 3_766 . . . ?
Gd1 Gd2 O7 C63 -43.0(5) 3_766 . . . ?
O4 Gd1 O1 C6 -5.7(4) . . . . ?
O8 Gd1 O1 C6 -145.0(3) . . . . ?
O5 Gd1 O1 C6 170.6(3) . . . . ?
O3 Gd1 O1 C6 139.4(3) . . . . ?
O2 Gd1 O1 C6 -72.8(3) 3_766 . . . ?
N1 Gd1 O1 C6 14.6(3) . . . . ?
N7 Gd1 O1 C6 85.3(3) . . . . ?
Gd2 Gd1 O1 C6 179.5(4) . . . . ?
Gd2 Gd1 O1 C6 -108.8(3) 3_766 . . . ?
O4 Gd1 O1 Gd2 174.89(14) . . . . ?
O8 Gd1 O1 Gd2 35.58(10) . . . . ?
O5 Gd1 O1 Gd2 -8.8(2) . . . . ?
O3 Gd1 O1 Gd2 -40.04(10) . . . . ?
O2 Gd1 O1 Gd2 107.74(11) 3_766 . . . ?
N1 Gd1 O1 Gd2 -164.87(15) . . . . ?
N7 Gd1 O1 Gd2 -94.11(12) . . . . ?
Gd2 Gd1 O1 Gd2 71.74(8) 3_766 . . . ?
O7 Gd2 O1 C6 -74.6(5) . . . . ?
O6 Gd2 O1 C6 -8.9(5) . . . . ?
O8 Gd2 O1 C6 70.0(5) 3_766 . . . ?
O2 Gd2 O1 C6 59.3(5) . . . . ?
O3 Gd2 O1 C6 -139.5(5) . . . . ?
O8 Gd2 O1 C6 146.4(5) . . . . ?
N4 Gd2 O1 C6 178.8(4) . . . . ?
Gd1 Gd2 O1 C6 -179.2(5) . . . . ?
Gd2 Gd2 O1 C6 108.2(5) 3_766 . . . ?
Gd1 Gd2 O1 C6 70.0(5) 3_766 . . . ?
O7 Gd2 O1 Gd1 104.63(13) . . . . ?
O6 Gd2 O1 Gd1 170.38(12) . . . . ?
O8 Gd2 O1 Gd1 -110.80(12) 3_766 . . . ?
O2 Gd2 O1 Gd1 -121.42(16) . . . . ?
O3 Gd2 O1 Gd1 39.72(11) . . . . ?
O8 Gd2 O1 Gd1 -34.39(10) . . . . ?
N4 Gd2 O1 Gd1 -1.9(2) . . . . ?
Gd2 Gd2 O1 Gd1 -72.53(8) 3_766 . . . ?
Gd1 Gd2 O1 Gd1 -110.77(8) 3_766 . . . ?
O8 Gd1 O4 C50 -78.4(5) . . . . ?
O5 Gd1 O4 C50 -17.6(4) . . . . ?
O3 Gd1 O4 C50 35.2(5) . . . . ?
O1 Gd1 O4 C50 160.2(4) . . . . ?
O2 Gd1 O4 C50 -135.1(4) 3_766 . . . ?
N1 Gd1 O4 C50 141.4(4) . . . . ?
N7 Gd1 O4 C50 59.5(4) . . . . ?
Gd2 Gd1 O4 C50 -62.9(12) . . . . ?
Gd2 Gd1 O4 C50 -113.8(4) 3_766 . . . ?
O7 Gd2 N4 C18 -97.0(4) . . . . ?
O6 Gd2 N4 C18 -142.1(4) . . . . ?
O8 Gd2 N4 C18 121.0(4) 3_766 . . . ?
O2 Gd2 N4 C18 173.3(4) . . . . ?
O3 Gd2 N4 C18 -11.8(4) . . . . ?
O1 Gd2 N4 C18 26.7(5) . . . . ?
O8 Gd2 N4 C18 58.4(4) . . . . ?
Gd1 Gd2 N4 C18 25.5(4) . . . . ?
Gd2 Gd2 N4 C18 88.3(4) 3_766 . . . ?
Gd1 Gd2 N4 C18 143.6(4) 3_766 . . . ?
O7 Gd2 N4 C19 71.7(3) . . . . ?
O6 Gd2 N4 C19 26.6(4) . . . . ?
O8 Gd2 N4 C19 -70.3(3) 3_766 . . . ?
O2 Gd2 N4 C19 -18.0(3) . . . . ?
O3 Gd2 N4 C19 157.0(3) . . . . ?
O1 Gd2 N4 C19 -164.6(3) . . . . ?
O8 Gd2 N4 C19 -132.9(3) . . . . ?
Gd1 Gd2 N4 C19 -165.8(3) . . . . ?
Gd2 Gd2 N4 C19 -103.0(3) 3_766 . . . ?
Gd1 Gd2 N4 C19 -47.7(3) 3_766 . . . ?
C4 C5 N1 C1 1.4(7) . . . . ?
C6 C5 N1 C1 -178.1(4) . . . . ?
C4 C5 N1 Gd1 -171.2(4) . . . . ?
C6 C5 N1 Gd1 9.3(5) . . . . ?
O4 Gd1 N1 C1 -16.2(4) . . . . ?
O8 Gd1 N1 C1 -156.8(4) . . . . ?
O5 Gd1 N1 C1 21.6(5) . . . . ?
O3 Gd1 N1 C1 122.6(4) . . . . ?
O1 Gd1 N1 C1 176.3(5) . . . . ?
O2 Gd1 N1 C1 -103.5(4) 3_766 . . . ?
N7 Gd1 N1 C1 63.5(4) . . . . ?
Gd2 Gd1 N1 C1 165.9(4) . . . . ?
Gd2 Gd1 N1 C1 -129.2(4) 3_766 . . . ?
O4 Gd1 N1 C5 155.6(3) . . . . ?
O8 Gd1 N1 C5 15.1(4) . . . . ?
O5 Gd1 N1 C5 -166.6(3) . . . . ?
O3 Gd1 N1 C5 -65.5(3) . . . . ?
O1 Gd1 N1 C5 -11.9(3) . . . . ?
O2 Gd1 N1 C5 68.4(3) 3_766 . . . ?
N7 Gd1 N1 C5 -124.7(3) . . . . ?
Gd2 Gd1 N1 C5 -22.3(3) . . . . ?
Gd2 Gd1 N1 C5 42.6(3) 3_766 . . . ?
O4 Gd1 N7 C31 20.7(4) . . . . ?
O8 Gd1 N7 C31 159.7(4) . . . . ?
O5 Gd1 N7 C31 97.2(4) . . . . ?
O3 Gd1 N7 C31 -176.4(5) . . . . ?
O1 Gd1 N7 C31 -120.6(4) . . . . ?
O2 Gd1 N7 C31 -22.2(6) 3_766 . . . ?
N1 Gd1 N7 C31 -59.8(4) . . . . ?
Gd2 Gd1 N7 C31 -163.6(4) . . . . ?
Gd2 Gd1 N7 C31 175.8(3) 3_766 . . . ?
O4 Gd1 N7 C35 -146.8(3) . . . . ?
O8 Gd1 N7 C35 -7.8(4) . . . . ?
O5 Gd1 N7 C35 -70.2(3) . . . . ?
O3 Gd1 N7 C35 16.1(3) . . . . ?
O1 Gd1 N7 C35 71.9(3) . . . . ?
O2 Gd1 N7 C35 170.3(3) 3_766 . . . ?
N1 Gd1 N7 C35 132.8(3) . . . . ?
Gd2 Gd1 N7 C35 28.9(3) . . . . ?
Gd2 Gd1 N7 C35 8.4(6) 3_766 . . . ?
Gd1 O1 C6 C7 164.7(4) . . . . ?
Gd2 O1 C6 C7 -16.2(8) . . . . ?
Gd1 O1 C6 C5 -16.0(5) . . . . ?
Gd2 O1 C6 C5 163.1(3) . . . . ?
N1 C5 C6 O1 3.5(6) . . . . ?
C4 C5 C6 O1 -175.9(4) . . . . ?
N1 C5 C6 C7 -177.1(4) . . . . ?
C4 C5 C6 C7 3.4(7) . . . . ?
C22 C23 C24 O2 171.4(5) . . . . ?
C22 C23 C24 C19 -6.4(8) . . . . ?
Gd1 O3 C36 C37 -160.5(4) . . . . ?
Gd2 O3 C36 C37 19.8(8) . . . . ?
Gd1 O3 C36 C35 19.5(6) . . . . ?
Gd2 O3 C36 C35 -160.2(3) . . . . ?
C2 C3 C4 C9 -180.0(6) . . . . ?
C2 C3 C4 C5 1.0(8) . . . . ?
N1 C5 C4 C3 -2.4(8) . . . . ?
C6 C5 C4 C3 177.1(5) . . . . ?
N1 C5 C4 C9 178.6(5) . . . . ?
C6 C5 C4 C9 -2.0(8) . . . . ?
C4 C3 C2 C1 1.2(9) . . . . ?
C31 N7 C35 C34 -2.5(7) . . . . ?
Gd1 N7 C35 C34 166.4(4) . . . . ?
C31 N7 C35 C36 177.3(5) . . . . ?
Gd1 N7 C35 C36 -13.7(5) . . . . ?
C33 C34 C35 N7 2.1(8) . . . . ?
C39 C34 C35 N7 -176.5(5) . . . . ?
C33 C34 C35 C36 -177.8(5) . . . . ?
C39 C34 C35 C36 3.7(8) . . . . ?
O3 C36 C35 N7 -2.1(7) . . . . ?
C37 C36 C35 N7 177.9(5) . . . . ?
O3 C36 C35 C34 177.7(4) . . . . ?
C37 C36 C35 C34 -2.2(7) . . . . ?
C39 N8 C40 C41 -177.2(6) . . . . ?
C35 C34 C33 C32 0.3(8) . . . . ?
C39 C34 C33 C32 178.8(6) . . . . ?
C34 C33 C32 C31 -2.1(9) . . . . ?
O3 C36 C37 C38 -180.0(5) . . . . ?
C35 C36 C37 C38 0.0(8) . . . . ?
C39 C38 C37 C36 0.8(9) . . . . ?
C18 N4 C19 C24 -177.6(4) . . . . ?
Gd2 N4 C19 C24 12.7(5) . . . . ?
C18 N4 C19 C20 0.7(7) . . . . ?
Gd2 N4 C19 C20 -169.1(4) . . . . ?
O2 C24 C19 N4 8.0(7) . . . . ?
C23 C24 C19 N4 -174.1(4) . . . . ?
O2 C24 C19 C20 -170.3(4) . . . . ?
C23 C24 C19 C20 7.6(7) . . . . ?
C37 C38 C39 N8 178.5(6) . . . . ?
C37 C38 C39 C34 0.8(9) . . . . ?
C40 N8 C39 C38 29.5(9) . . . . ?
C40 N8 C39 C34 -152.7(6) . . . . ?
C33 C34 C39 C38 178.6(6) . . . . ?
C35 C34 C39 C38 -2.9(8) . . . . ?
C33 C34 C39 N8 0.8(8) . . . . ?
C35 C34 C39 N8 179.2(5) . . . . ?
Gd1 O5 C52 C51 -20.8(8) . . . . ?
Gd1 O5 C52 C53 158.1(4) . . . . ?
C19 N4 C18 C17 0.3(8) . . . . ?
Gd2 N4 C18 C17 168.7(4) . . . . ?
C16 C17 C18 N4 -0.4(9) . . . . ?
Gd2 O6 C61 C62 17.1(8) . . . . ?
Gd2 O6 C61 C60 -161.2(4) . . . . ?
Gd1 O4 C50 C51 8.7(8) . . . . ?
Gd1 O4 C50 C49 -170.4(3) . . . . ?
O4 C50 C49 C48 -117.0(6) . . . . ?
C51 C50 C49 C48 63.8(7) . . . . ?
O4 C50 C49 C46 1.9(8) . . . . ?
C51 C50 C49 C46 -177.3(7) . . . . ?
O4 C50 C49 C47 124.4(7) . . . . ?
C51 C50 C49 C47 -54.8(8) . . . . ?
O4 C50 C51 C52 6.6(9) . . . . ?
C49 C50 C51 C52 -174.2(5) . . . . ?
O5 C52 C51 C50 -0.2(9) . . . . ?
C53 C52 C51 C50 -179.2(6) . . . . ?
O1 C6 C7 C8 176.9(5) . . . . ?
C5 C6 C7 C8 -2.4(7) . . . . ?
N4 C19 C20 C16 -1.6(8) . . . . ?
C24 C19 C20 C16 176.6(5) . . . . ?
N4 C19 C20 C21 179.4(5) . . . . ?
C24 C19 C20 C21 -2.4(8) . . . . ?
C10 N2 C9 C8 28.5(9) . . . . ?
C10 N2 C9 C4 -151.5(6) . . . . ?
C3 C4 C9 C8 -179.5(5) . . . . ?
C5 C4 C9 C8 -0.5(8) . . . . ?
C3 C4 C9 N2 0.5(8) . . . . ?
C5 C4 C9 N2 179.5(5) . . . . ?
C35 N7 C31 C32 0.6(8) . . . . ?
Gd1 N7 C31 C32 -166.4(4) . . . . ?
C33 C32 C31 N7 1.7(9) . . . . ?
Gd2 O7 C63 C62 -20.7(8) . . . . ?
Gd2 O7 C63 C64 160.7(4) . . . . ?
C66 C64 C63 O7 73.6(7) . . . . ?
C67 C64 C63 O7 -166.0(6) . . . . ?
C65 C64 C63 O7 -44.9(7) . . . . ?
C66 C64 C63 C62 -105.0(7) . . . . ?
C67 C64 C63 C62 15.3(8) . . . . ?
C65 C64 C63 C62 136.5(6) . . . . ?
N8 C40 C41 C42 6.0(13) . . . . ?
N8 C40 C41 C45 -177.9(9) . . . . ?
C18 C17 C16 C20 -0.6(9) . . . . ?
C19 C20 C16 C17 1.5(9) . . . . ?
C21 C20 C16 C17 -179.6(6) . . . . ?
O6 C61 C60 C59 -135.0(8) . . . . ?
C62 C61 C60 C59 46.6(9) . . . . ?
O6 C61 C60 C58 103.0(7) . . . . ?
C62 C61 C60 C58 -75.4(8) . . . . ?
O6 C61 C60 C57 -11.9(8) . . . . ?
C62 C61 C60 C57 169.7(6) . . . . ?
C23 C24 O2 Gd2 155.7(4) . . . . ?
C19 C24 O2 Gd2 -26.6(5) . . . . ?
C23 C24 O2 Gd1 -63.9(6) . . . 3_766 ?
C19 C24 O2 Gd1 113.9(4) . . . 3_766 ?
O7 Gd2 O2 C24 -54.5(3) . . . . ?
O6 Gd2 O2 C24 -127.8(3) . . . . ?
O8 Gd2 O2 C24 152.1(3) 3_766 . . . ?
O3 Gd2 O2 C24 14.3(4) . . . . ?
O1 Gd2 O2 C24 163.0(3) . . . . ?
O8 Gd2 O2 C24 87.3(3) . . . . ?
N4 Gd2 O2 C24 22.9(3) . . . . ?
Gd1 Gd2 O2 C24 88.3(3) . . . . ?
Gd2 Gd2 O2 C24 118.5(3) 3_766 . . . ?
Gd1 Gd2 O2 C24 145.9(4) 3_766 . . . ?
O7 Gd2 O2 Gd1 159.57(14) . . . 3_766 ?
O6 Gd2 O2 Gd1 86.33(14) . . . 3_766 ?
O8 Gd2 O2 Gd1 6.17(11) 3_766 . . 3_766 ?
O3 Gd2 O2 Gd1 -131.61(16) . . . 3_766 ?
O1 Gd2 O2 Gd1 17.2(2) . . . 3_766 ?
O8 Gd2 O2 Gd1 -58.64(14) . . . 3_766 ?
N4 Gd2 O2 Gd1 -122.95(16) . . . 3_766 ?
Gd1 Gd2 O2 Gd1 -57.61(18) . . . 3_766 ?
Gd2 Gd2 O2 Gd1 -27.43(10) 3_766 . . 3_766 ?
N2 C9 C8 C7 -178.4(5) . . . . ?
C4 C9 C8 C7 1.6(8) . . . . ?
C6 C7 C8 C9 0.0(8) . . . . ?
C25 N5 C21 C22 14.1(13) . . . . ?
C25 N5 C21 C20 -164.7(9) . . . . ?
C16 C20 C21 C22 177.0(6) . . . . ?
C19 C20 C21 C22 -4.1(8) . . . . ?
C16 C20 C21 N5 -4.1(9) . . . . ?
C19 C20 C21 N5 174.8(5) . . . . ?
O7 C63 C62 C61 -2.9(9) . . . . ?
C64 C63 C62 C61 175.7(5) . . . . ?
O6 C61 C62 C63 4.1(9) . . . . ?
C60 C61 C62 C63 -177.6(5) . . . . ?
N5 C21 C22 C23 -173.3(6) . . . . ?
C20 C21 C22 C23 5.4(9) . . . . ?
C24 C23 C22 C21 0.0(9) . . . . ?
C5 N1 C1 C2 1.1(8) . . . . ?
Gd1 N1 C1 C2 172.7(4) . . . . ?
C3 C2 C1 N1 -2.3(9) . . . . ?
C9 N2 C10 C11 177.9(6) . . . . ?
O5 C52 C53 C56 -6.2(10) . . . . ?
C51 C52 C53 C56 172.9(8) . . . . ?
O5 C52 C53 C54 128.2(7) . . . . ?
C51 C52 C53 C54 -52.8(9) . . . . ?
O5 C52 C53 C55 -120.8(7) . . . . ?
C51 C52 C53 C55 58.2(8) . . . . ?
N2 C10 C11 C12 4.3(12) . . . . ?
N2 C10 C11 C15 -171.2(7) . . . . ?
C45 C41 C42 C43 1.2(16) . . . . ?
C40 C41 C42 C43 177.4(10) . . . . ?
C12 C11 C15 C14 -0.1(13) . . . . ?
C10 C11 C15 C14 175.7(8) . . . . ?
C42 C41 C45 C44 -2.7(16) . . . . ?
C40 C41 C45 C44 -178.9(10) . . . . ?
C21 N5 C25 C26 176.5(8) . . . . ?
C27B C26 C25 N5 29(2) . . . . ?
C30A C26 C25 N5 131.7(15) . . . . ?
C27A C26 C25 N5 -32.0(19) . . . . ?
C30B C26 C25 N5 -148.1(12) . . . . ?
C43 N9 C44 C45 2(2) . . . . ?
C41 C45 C44 N9 1(2) . . . . ?
C11 C15 C14 N3 0.5(17) . . . . ?
C44 N9 C43 C42 -4(2) . . . . ?
C41 C42 C43 N9 2(2) . . . . ?
C15 C14 N3 C13 0(2) . . . . ?
C15 C11 C12 C13 -1.0(16) . . . . ?
C10 C11 C12 C13 -176.7(10) . . . . ?
C29A N6 C28A C27A -20(3) . . . . ?
C28B N6 C28A C27A -58(2) . . . . ?
C29B N6 C28A C27A 53(2) . . . . ?
C27B C26 C30B C29B 4(2) . . . . ?
C30A C26 C30B C29B -56.1(16) . . . . ?
C27A C26 C30B C29B 54.9(17) . . . . ?
C25 C26 C30B C29B -178.8(12) . . . . ?
C29A N6 C28B C27B -68(3) . . . . ?
C28A N6 C28B C27B 78(3) . . . . ?
C29B N6 C28B C27B -8(3) . . . . ?
C14 N3 C13 C12 -1(2) . . . . ?
C11 C12 C13 N3 2(2) . . . . ?
C26 C30B C29B N6 -6(2) . . . . ?
C29A N6 C29B C30B 69(2) . . . . ?
C28B N6 C29B C30B 8(2) . . . . ?
C28A N6 C29B C30B -49(2) . . . . ?
O4 Gd1 O8 Gd2 -69.34(19) . . . 3_766 ?
O5 Gd1 O8 Gd2 -127.46(15) . . . 3_766 ?
O3 Gd1 O8 Gd2 149.77(16) . . . 3_766 ?
O1 Gd1 O8 Gd2 77.36(13) . . . 3_766 ?
O2 Gd1 O8 Gd2 -6.49(12) 3_766 . . 3_766 ?
N1 Gd1 O8 Gd2 51.6(2) . . . 3_766 ?
N7 Gd1 O8 Gd2 172.77(13) . . . 3_766 ?
Gd2 Gd1 O8 Gd2 112.64(16) . . . 3_766 ?
O4 Gd1 O8 Gd2 178.02(11) . . . . ?
O5 Gd1 O8 Gd2 119.90(12) . . . . ?
O3 Gd1 O8 Gd2 37.13(10) . . . . ?
O1 Gd1 O8 Gd2 -35.28(10) . . . . ?
O2 Gd1 O8 Gd2 -119.13(13) 3_766 . . . ?
N1 Gd1 O8 Gd2 -61.05(18) . . . . ?
N7 Gd1 O8 Gd2 60.13(18) . . . . ?
Gd2 Gd1 O8 Gd2 -112.64(16) 3_766 . . . ?
O7 Gd2 O8 Gd1 -81.95(18) . . . . ?
O6 Gd2 O8 Gd1 82.34(19) . . . . ?
O8 Gd2 O8 Gd1 116.33(15) 3_766 . . . ?
O2 Gd2 O8 Gd1 179.07(10) . . . . ?
O3 Gd2 O8 Gd1 -37.22(10) . . . . ?
O1 Gd2 O8 Gd1 35.49(10) . . . . ?
N4 Gd2 O8 Gd1 -122.56(13) . . . . ?
Gd2 Gd2 O8 Gd1 116.33(15) 3_766 . . . ?
Gd1 Gd2 O8 Gd1 148.68(9) 3_766 . . . ?
O7 Gd2 O8 Gd2 161.72(14) . . . 3_766 ?
O6 Gd2 O8 Gd2 -34.0(2) . . . 3_766 ?
O8 Gd2 O8 Gd2 0.0 3_766 . . 3_766 ?
O2 Gd2 O8 Gd2 62.73(13) . . . 3_766 ?
O3 Gd2 O8 Gd2 -153.55(14) . . . 3_766 ?
O1 Gd2 O8 Gd2 -80.84(12) . . . 3_766 ?
N4 Gd2 O8 Gd2 121.11(13) . . . 3_766 ?
Gd1 Gd2 O8 Gd2 -116.33(15) . . . 3_766 ?
Gd1 Gd2 O8 Gd2 32.35(9) 3_766 . . 3_766 ?
C30A C26 C27B C28B 51.9(19) . . . . ?
C27A C26 C27B C28B -80(2) . . . . ?
C25 C26 C27B C28B 180.0(14) . . . . ?
C30B C26 C27B C28B -3(3) . . . . ?
N6 C28B C27B C26 6(3) . . . . ?
C27B C26 C30A C29A -53(2) . . . . ?
C27A C26 C30A C29A -14(2) . . . . ?
C25 C26 C30A C29A -178.1(16) . . . . ?
C30B C26 C30A C29A 77.6(19) . . . . ?
N6 C28A C27A C26 -4(3) . . . . ?
C27B C26 C27A C28A 72(2) . . . . ?
C30A C26 C27A C28A 19(3) . . . . ?
C25 C26 C27A C28A -174.7(17) . . . . ?
C30B C26 C27A C28A -51(2) . . . . ?
C28B N6 C29A C30A 61(3) . . . . ?
C28A N6 C29A C30A 29(4) . . . . ?
C29B N6 C29A C30A -62(2) . . . . ?
C26 C30A C29A N6 -11(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.719
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.112
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1830535'
_audit_update_record             
;
2018-03-17 deposited with the CCDC.
2018-06-05 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C134 H138 Dy4 N18 O16'
_chemical_formula_weight         2906.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   18.9972(7)
_cell_length_b                   17.3458(6)
_cell_length_c                   22.3245(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.8280(10)
_cell_angle_gamma                90.00
_cell_volume                     6676.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9371
_cell_measurement_theta_min      2.397
_cell_measurement_theta_max      28.664

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2920
_exptl_absorpt_coefficient_mu    2.280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5995
_exptl_absorpt_correction_T_max  0.7876
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            125364
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         25.01
_reflns_number_total             11783
_reflns_number_gt                10382
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 1.000 314 43 ' '
2 0.362 -0.030 0.420 24 2 ' '
3 0.638 0.030 0.580 24 2 ' '
4 1.000 0.500 0.500 314 43 ' '
5 0.138 0.470 0.080 24 2 ' '
6 0.862 0.530 0.920 24 2 ' '
_platon_squeeze_details          
;
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0347P)²+22.2605P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11783
_refine_ls_number_parameters     809
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0785
_refine_ls_wR_factor_gt          0.0754
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.648217(11) 0.547426(11) 0.632261(9) 0.01666(6) Uani 1 1 d . . .
Dy2 Dy 0.444912(11) 0.593961(11) 0.494887(9) 0.01718(6) Uani 1 1 d . . .
O5 O 0.73038(17) 0.61046(17) 0.59487(14) 0.0260(7) Uani 1 1 d . . .
O2 O 0.43181(15) 0.45613(16) 0.48064(13) 0.0173(6) Uani 1 1 d . . .
O1 O 0.31675(16) 0.55833(17) 0.41683(13) 0.0213(6) Uani 1 1 d . . .
O6 O 0.38205(18) 0.70014(17) 0.50850(15) 0.0290(7) Uani 1 1 d . . .
O3 O 0.56099(17) 0.44237(16) 0.61132(13) 0.0217(6) Uani 1 1 d . . .
O7 O 0.51251(18) 0.70216(17) 0.48392(14) 0.0282(7) Uani 1 1 d . . .
N7 N 0.3871(2) 0.5485(2) 0.57252(17) 0.0237(8) Uani 1 1 d . . .
O4 O 0.70251(17) 0.64696(17) 0.70541(14) 0.0254(7) Uani 1 1 d . . .
N4 N 0.6317(2) 0.5014(2) 0.73329(16) 0.0229(8) Uani 1 1 d . . .
C20 C 0.5715(2) 0.4516(2) 0.7206(2) 0.0212(9) Uani 1 1 d . . .
C37 C 0.5288(3) 0.6527(3) 0.7116(2) 0.0351(11) Uani 1 1 d . . .
H37 H 0.5729 0.6826 0.7216 0.042 Uiso 1 1 calc R . .
N1 N 0.2147(2) 0.5070(2) 0.29792(17) 0.0239(8) Uani 1 1 d . . .
N8 N 0.4008(3) 0.5857(4) 0.7921(2) 0.0638(16) Uani 1 1 d . . .
N5 N 0.4637(3) 0.3570(3) 0.8054(2) 0.0465(12) Uani 1 1 d . . .
C18 C 0.5907(3) 0.4565(3) 0.8343(2) 0.0385(12) Uani 1 1 d . . .
H18 H 0.5777 0.4415 0.8684 0.046 Uiso 1 1 calc R . .
C48 C 0.7838(4) 0.8257(3) 0.7590(3) 0.0512(15) Uani 1 1 d . . .
H48A H 0.8191 0.8321 0.7388 0.077 Uiso 1 1 calc R . .
H48B H 0.7991 0.8586 0.7969 0.077 Uiso 1 1 calc R . .
H48C H 0.7323 0.8391 0.7279 0.077 Uiso 1 1 calc R . .
O8 O 0.52764(16) 0.61279(17) 0.60861(13) 0.0218(6) Uani 1 1 d . . .
C57 C 0.3244(4) 0.7614(4) 0.5950(3) 0.066(2) Uani 1 1 d . . .
H57A H 0.3019 0.7146 0.5720 0.099 Uiso 1 1 calc R . .
H57B H 0.2874 0.7876 0.6066 0.099 Uiso 1 1 calc R . .
H57C H 0.3698 0.7495 0.6343 0.099 Uiso 1 1 calc R . .
C49 C 0.7849(4) 0.7434(3) 0.7797(3) 0.0443(12) Uani 1 1 d U . .
N2 N 0.0057(2) 0.6436(3) 0.3239(2) 0.0437(11) Uani 1 1 d . . .
C21 C 0.5334(2) 0.4225(2) 0.65468(19) 0.0194(9) Uani 1 1 d . . .
C19 C 0.5475(3) 0.4287(3) 0.7701(2) 0.0296(10) Uani 1 1 d . . .
C63 C 0.5184(3) 0.7712(3) 0.5050(2) 0.0359(12) Uani 1 1 d . . .
C8 C 0.1386(3) 0.6455(3) 0.4110(2) 0.0352(11) Uani 1 1 d . . .
H8 H 0.1231 0.6757 0.4377 0.042 Uiso 1 1 calc R . .
C6 C 0.2435(2) 0.5789(2) 0.3970(2) 0.0213(9) Uani 1 1 d . . .
C35 C 0.4233(3) 0.5779(3) 0.6353(2) 0.0255(10) Uani 1 1 d . . .
C16 C 0.6692(3) 0.5272(3) 0.7944(2) 0.0319(11) Uani 1 1 d . . .
H16 H 0.7098 0.5617 0.8030 0.038 Uiso 1 1 calc R . .
C52 C 0.7898(3) 0.6528(3) 0.6247(2) 0.0322(11) Uani 1 1 d . . .
C4 C 0.1091(3) 0.5771(3) 0.3088(2) 0.0289(10) Uani 1 1 d . . .
C50 C 0.7613(3) 0.6900(3) 0.7190(2) 0.0288(10) Uani 1 1 d . . .
C17 C 0.6513(3) 0.5054(3) 0.8468(2) 0.0405(13) Uani 1 1 d . . .
H17 H 0.6802 0.5239 0.8893 0.049 Uiso 1 1 calc R . .
C3 C 0.0590(3) 0.5524(3) 0.2449(2) 0.0378(12) Uani 1 1 d . . .
H3 H 0.0071 0.5669 0.2266 0.045 Uiso 1 1 calc R . .
C1 C 0.1642(3) 0.4853(3) 0.2383(2) 0.0312(11) Uani 1 1 d . . .
H1 H 0.1818 0.4536 0.2138 0.037 Uiso 1 1 calc R . .
C2 C 0.0869(3) 0.5073(3) 0.2102(3) 0.0420(13) Uani 1 1 d . . .
H2 H 0.0544 0.4911 0.1678 0.050 Uiso 1 1 calc R . .
C24 C 0.4834(3) 0.3779(3) 0.7532(2) 0.0335(11) Uani 1 1 d . . .
C64 C 0.5862(3) 0.8201(3) 0.5054(3) 0.0455(14) Uani 1 1 d . . .
C7 C 0.2163(3) 0.6237(3) 0.4340(2) 0.0319(11) Uani 1 1 d . . .
H7 H 0.2511 0.6399 0.4757 0.038 Uiso 1 1 calc R . .
C31 C 0.3217(3) 0.5103(3) 0.5569(2) 0.0309(11) Uani 1 1 d . . .
H31 H 0.2972 0.4897 0.5147 0.037 Uiso 1 1 calc R . .
C39 C 0.4318(3) 0.6023(4) 0.7461(2) 0.0434(14) Uani 1 1 d . . .
C32 C 0.2870(3) 0.4992(4) 0.6007(3) 0.0424(13) Uani 1 1 d . . .
H32 H 0.2407 0.4720 0.5873 0.051 Uiso 1 1 calc R . .
C5 C 0.1877(2) 0.5537(3) 0.3333(2) 0.0234(9) Uani 1 1 d . . .
C22 C 0.4704(3) 0.3749(3) 0.6407(2) 0.0259(10) Uani 1 1 d . . .
H22 H 0.4434 0.3567 0.5979 0.031 Uiso 1 1 calc R . .
C53 C 0.8491(3) 0.6601(3) 0.5942(3) 0.0492(15) Uani 1 1 d . . .
C9 C 0.0844(3) 0.6232(3) 0.3495(2) 0.0332(11) Uani 1 1 d . . .
C67 C 0.6292(4) 0.7786(4) 0.4694(4) 0.076(2) Uani 1 1 d . . .
H67A H 0.6485 0.7299 0.4904 0.114 Uiso 1 1 calc R . .
H67B H 0.6717 0.8099 0.4712 0.114 Uiso 1 1 calc R . .
H67C H 0.5940 0.7701 0.4241 0.114 Uiso 1 1 calc R . .
C60 C 0.3470(3) 0.8136(3) 0.5502(3) 0.0472(14) Uani 1 1 d . . .
C51 C 0.8062(3) 0.6914(3) 0.6835(2) 0.0360(12) Uani 1 1 d . . .
H51 H 0.8513 0.7208 0.7007 0.043 Uiso 1 1 calc R . .
C38 C 0.4972(3) 0.6452(3) 0.7581(2) 0.0438(14) Uani 1 1 d . . .
H38 H 0.5215 0.6702 0.7985 0.053 Uiso 1 1 calc R . .
C61 C 0.4026(3) 0.7687(3) 0.5283(2) 0.0354(12) Uani 1 1 d . . .
C23 C 0.4459(3) 0.3532(3) 0.6893(2) 0.0323(11) Uani 1 1 d . . .
H23 H 0.4029 0.3211 0.6779 0.039 Uiso 1 1 calc R . .
C34 C 0.3916(3) 0.5697(3) 0.6822(2) 0.0345(11) Uani 1 1 d . . .
C10 C -0.0250(3) 0.6617(5) 0.3605(3) 0.0627(19) Uani 1 1 d . . .
H10 H 0.0055 0.6598 0.4057 0.075 Uiso 1 1 calc R . .
C11 C -0.1058(3) 0.6860(4) 0.3386(3) 0.0529(16) Uani 1 1 d . . .
C58 C 0.2751(4) 0.8333(4) 0.4882(3) 0.0606(18) Uani 1 1 d . . .
H58A H 0.2524 0.7868 0.4648 0.091 Uiso 1 1 calc R . .
H58B H 0.2892 0.8663 0.4605 0.091 Uiso 1 1 calc R . .
H58C H 0.2383 0.8593 0.5002 0.091 Uiso 1 1 calc R . .
C62 C 0.4676(3) 0.8038(3) 0.5285(3) 0.0434(13) Uani 1 1 d . . .
H62 H 0.4787 0.8534 0.5457 0.052 Uiso 1 1 calc R . .
C25 C 0.4310(3) 0.2945(4) 0.8053(3) 0.0532(16) Uani 1 1 d . . .
H25 H 0.4181 0.2610 0.7698 0.064 Uiso 1 1 calc R . .
C33 C 0.3214(3) 0.5284(4) 0.6625(3) 0.0452(14) Uani 1 1 d . . .
H33 H 0.2989 0.5213 0.6919 0.054 Uiso 1 1 calc R . .
C54 C 0.9295(4) 0.6308(5) 0.6461(4) 0.081(2) Uani 1 1 d . . .
H54A H 0.9446 0.6603 0.6860 0.121 Uiso 1 1 calc R . .
H54B H 0.9676 0.6368 0.6288 0.121 Uiso 1 1 calc R . .
H54C H 0.9255 0.5774 0.6555 0.121 Uiso 1 1 calc R . .
C36 C 0.4949(3) 0.6161(3) 0.6512(2) 0.0249(10) Uani 1 1 d . . .
C41 C 0.4061(5) 0.5721(4) 0.8997(3) 0.086(2) Uani 1 1 d GU . .
C42A C 0.3275(4) 0.5759(6) 0.8851(3) 0.085(5) Uani 0.522(8) 1 d PG A 1
H42A H 0.2921 0.5907 0.8432 0.102 Uiso 0.522(8) 1 calc PR A 1
C43A C 0.3017(4) 0.5575(8) 0.9332(4) 0.110(8) Uani 0.522(8) 1 d PG A 1
H43A H 0.2491 0.5600 0.9234 0.133 Uiso 0.522(8) 1 calc PR A 1
N9A N 0.3546(6) 0.5353(7) 0.9958(4) 0.074(4) Uani 0.522(8) 1 d PGU A 1
C44A C 0.4332(5) 0.5316(7) 1.0104(3) 0.086(5) Uani 0.522(8) 1 d PG A 1
H44A H 0.4686 0.5168 1.0523 0.103 Uiso 0.522(8) 1 calc PR A 1
C45A C 0.4590(4) 0.5500(6) 0.9624(3) 0.082(5) Uani 0.522(8) 1 d PG A 1
H45A H 0.5116 0.5475 0.9721 0.098 Uiso 0.522(8) 1 calc PR A 1
C42B C 0.3889(11) 0.6156(11) 0.9436(8) 0.086(5) Uani 0.478(8) 1 d PU A 2
H42B H 0.3996 0.6681 0.9460 0.103 Uiso 0.478(8) 1 calc PR A 2
C43B C 0.3565(11) 0.5861(11) 0.9845(9) 0.079(5) Uani 0.478(8) 1 d PU A 2
H43B H 0.3577 0.6155 1.0198 0.095 Uiso 0.478(8) 1 calc PR A 2
N9B N 0.3233(11) 0.5153(10) 0.9736(9) 0.086(5) Uani 0.478(8) 1 d PU A 2
C44B C 0.3243(11) 0.4733(12) 0.9263(9) 0.085(5) Uani 0.478(8) 1 d PU A 2
H44B H 0.3067 0.4227 0.9210 0.102 Uiso 0.478(8) 1 calc PR A 2
C45B C 0.3529(9) 0.5061(12) 0.8820(8) 0.078(5) Uani 0.478(8) 1 d PU A 2
H45B H 0.3371 0.4847 0.8402 0.093 Uiso 0.478(8) 1 calc PR A 2
C40 C 0.4333(6) 0.5948(5) 0.8496(3) 0.095(3) Uani 1 1 d . A .
H40 H 0.4815 0.6189 0.8650 0.114 Uiso 1 1 calc R . .
C55 C 0.8609(4) 0.7436(4) 0.5816(4) 0.071(2) Uani 1 1 d . . .
H55A H 0.8123 0.7657 0.5522 0.107 Uiso 1 1 calc R . .
H55B H 0.8972 0.7470 0.5621 0.107 Uiso 1 1 calc R . .
H55C H 0.8808 0.7714 0.6227 0.107 Uiso 1 1 calc R . .
C65 C 0.6446(4) 0.8299(5) 0.5767(3) 0.077(2) Uani 1 1 d . . .
H65A H 0.6193 0.8514 0.6020 0.116 Uiso 1 1 calc R . .
H65B H 0.6853 0.8639 0.5784 0.116 Uiso 1 1 calc R . .
H65C H 0.6663 0.7806 0.5946 0.116 Uiso 1 1 calc R . .
C46 C 0.7266(5) 0.7383(5) 0.8109(4) 0.079(2) Uani 1 1 d U . .
H46A H 0.7463 0.7664 0.8518 0.118 Uiso 1 1 calc R . .
H46B H 0.7191 0.6853 0.8192 0.118 Uiso 1 1 calc R . .
H46C H 0.6779 0.7602 0.7813 0.118 Uiso 1 1 calc R . .
C66 C 0.5586(5) 0.8975(4) 0.4736(5) 0.107(4) Uani 1 1 d . . .
H66A H 0.5208 0.8903 0.4290 0.160 Uiso 1 1 calc R . .
H66B H 0.6018 0.9261 0.4734 0.160 Uiso 1 1 calc R . .
H66C H 0.5357 0.9255 0.4980 0.160 Uiso 1 1 calc R . .
C56 C 0.8278(5) 0.6128(6) 0.5353(5) 0.112(4) Uani 1 1 d . . .
H56A H 0.8252 0.5597 0.5464 0.168 Uiso 1 1 calc R . .
H56B H 0.8660 0.6187 0.5180 0.168 Uiso 1 1 calc R . .
H56C H 0.7781 0.6289 0.5027 0.168 Uiso 1 1 calc R . .
C59 C 0.3825(5) 0.8879(4) 0.5876(5) 0.093(3) Uani 1 1 d . . .
H59A H 0.3471 0.9112 0.6028 0.139 Uiso 1 1 calc R . .
H59B H 0.3923 0.9230 0.5587 0.139 Uiso 1 1 calc R . .
H59C H 0.4303 0.8762 0.6247 0.139 Uiso 1 1 calc R . .
C47 C 0.8633(5) 0.7210(5) 0.8315(4) 0.084(2) Uani 1 1 d U . .
H47A H 0.9016 0.7284 0.8146 0.126 Uiso 1 1 calc R . .
H47B H 0.8625 0.6678 0.8431 0.126 Uiso 1 1 calc R . .
H47C H 0.8757 0.7526 0.8699 0.126 Uiso 1 1 calc R . .
C13 C -0.2158(5) 0.7220(6) 0.3584(5) 0.100(3) Uani 1 1 d U . .
H13 H -0.2360 0.7300 0.3893 0.120 Uiso 1 1 calc R . .
C12 C -0.1399(5) 0.6966(7) 0.3803(5) 0.104(3) Uani 1 1 d U . .
H12 H -0.1115 0.6867 0.4250 0.124 Uiso 1 1 calc R . .
N3 N -0.2575(5) 0.7343(7) 0.3001(5) 0.142(4) Uani 1 1 d U . .
C15 C -0.1468(5) 0.7048(7) 0.2756(5) 0.118(3) Uani 1 1 d U . .
H15 H -0.1267 0.6974 0.2446 0.142 Uiso 1 1 calc R . .
C14 C -0.2203(7) 0.7357(9) 0.2575(7) 0.151(5) Uani 1 1 d U . .
H14 H -0.2455 0.7580 0.2160 0.182 Uiso 1 1 calc R . .
C26 C 0.4127(3) 0.2735(3) 0.8616(2) 0.069(2) Uani 1 1 d GU . .
C27 C 0.4274(4) 0.3253(3) 0.9129(3) 0.127(4) Uani 1 1 d GU . .
H27 H 0.4458 0.3745 0.9107 0.153 Uiso 1 1 calc R . .
C28 C 0.4146(4) 0.3038(4) 0.9675(3) 0.157(5) Uani 1 1 d GU . .
H28 H 0.4245 0.3385 1.0019 0.189 Uiso 1 1 calc R . .
N6 N 0.3871(4) 0.2304(5) 0.9707(3) 0.144(4) Uani 1 1 d GU . .
C29 C 0.3724(4) 0.1785(3) 0.9194(4) 0.138(4) Uani 1 1 d GU . .
H29 H 0.3540 0.1294 0.9215 0.166 Uiso 1 1 calc R . .
C30 C 0.3851(3) 0.2001(3) 0.8648(3) 0.103(3) Uani 1 1 d GU . .
H30 H 0.3753 0.1654 0.8304 0.124 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O4 2.302(3) . ?
Dy1 O5 2.329(3) . ?
Dy1 O2 2.335(3) 3_666 ?
Dy1 O1 2.371(3) 3_666 ?
Dy1 O3 2.374(3) . ?
Dy1 O8 2.407(3) . ?
Dy1 N4 2.533(3) . ?
Dy1 N1 2.587(4) 3_666 ?
Dy1 Dy2 3.6035(3) 3_666 ?
Dy1 Dy2 3.8764(3) . ?
Dy2 O6 2.284(3) . ?
Dy2 O2 2.337(3) 3_666 ?
Dy2 O7 2.344(3) . ?
Dy2 O8 2.381(3) . ?
Dy2 O1 2.405(3) . ?
Dy2 O3 2.410(3) 3_666 ?
Dy2 O2 2.411(3) . ?
Dy2 N7 2.535(4) . ?
Dy2 Dy1 3.6034(3) 3_666 ?
Dy2 Dy2 3.8285(4) 3_666 ?
O5 C52 1.276(5) . ?
O2 Dy1 2.335(3) 3_666 ?
O2 Dy2 2.338(3) 3_666 ?
O1 C6 1.320(5) . ?
O1 Dy1 2.371(3) 3_666 ?
O6 C61 1.272(6) . ?
O3 C21 1.325(5) . ?
O3 Dy2 2.410(3) 3_666 ?
O7 C63 1.274(6) . ?
N7 C31 1.320(6) . ?
N7 C35 1.374(6) . ?
O4 C50 1.270(5) . ?
N4 C16 1.324(6) . ?
N4 C20 1.365(5) . ?
C20 C19 1.417(6) . ?
C20 C21 1.431(6) . ?
C37 C36 1.380(6) . ?
C37 C38 1.408(7) . ?
N1 C1 1.327(6) . ?
N1 C5 1.373(6) . ?
N1 Dy1 2.587(3) 3_666 ?
N8 C40 1.179(8) . ?
N8 C39 1.410(7) . ?
N5 C25 1.249(8) . ?
N5 C24 1.412(6) . ?
C18 C17 1.362(7) . ?
C18 C19 1.406(7) . ?
C48 C49 1.498(8) . ?
O8 C36 1.337(5) . ?
C57 C60 1.538(9) . ?
C49 C47 1.502(9) . ?
C49 C46 1.540(9) . ?
C49 C50 1.545(6) . ?
N2 C10 1.228(7) . ?
N2 C9 1.403(6) . ?
C21 C22 1.379(6) . ?
C19 C24 1.420(7) . ?
C63 C62 1.396(8) . ?
C63 C64 1.539(7) . ?
C8 C9 1.383(7) . ?
C8 C7 1.396(6) . ?
C6 C7 1.381(6) . ?
C6 C5 1.439(6) . ?
C35 C34 1.417(6) . ?
C35 C36 1.419(7) . ?
C16 C17 1.401(7) . ?
C52 C51 1.387(7) . ?
C52 C53 1.548(7) . ?
C4 C3 1.410(7) . ?
C4 C5 1.418(6) . ?
C4 C9 1.427(7) . ?
C50 C51 1.386(7) . ?
C3 C2 1.355(7) . ?
C1 C2 1.386(7) . ?
C24 C23 1.369(7) . ?
C64 C66 1.507(9) . ?
C64 C65 1.519(8) . ?
C64 C67 1.545(9) . ?
C31 C32 1.401(7) . ?
C39 C38 1.374(8) . ?
C39 C34 1.422(7) . ?
C32 C33 1.353(8) . ?
C22 C23 1.399(6) . ?
C53 C56 1.454(9) . ?
C53 C55 1.511(9) . ?
C53 C54 1.564(10) . ?
C60 C58 1.521(8) . ?
C60 C59 1.529(9) . ?
C60 C61 1.547(7) . ?
C61 C62 1.376(8) . ?
C34 C33 1.412(8) . ?
C10 C11 1.463(8) . ?
C11 C15 1.330(11) . ?
C11 C12 1.352(9) . ?
C25 C26 1.483(6) . ?
C41 C42B 1.380(18) . ?
C41 C42A 1.3900 . ?
C41 C45A 1.3900 . ?
C41 C45B 1.47(2) . ?
C41 C40 1.469(8) . ?
C42A C43A 1.3900 . ?
C43A N9A 1.3900 . ?
N9A C44A 1.3900 . ?
C44A C45A 1.3900 . ?
C42B C43B 1.40(2) . ?
C43B N9B 1.36(3) . ?
N9B C44B 1.29(2) . ?
C44B C45B 1.43(2) . ?
C13 N3 1.225(12) . ?
C13 C12 1.387(11) . ?
N3 C14 1.405(14) . ?
C15 C14 1.388(13) . ?
C26 C27 1.3900 . ?
C26 C30 1.3900 . ?
C27 C28 1.3900 . ?
C28 N6 1.3900 . ?
N6 C29 1.3900 . ?
C29 C30 1.3900 . ?

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
O4 Dy1 O5 74.57(10) . . ?
O4 Dy1 O2 132.88(10) . 3_666 ?
O5 Dy1 O2 81.72(10) . 3_666 ?
O4 Dy1 O1 141.19(10) . 3_666 ?
O5 Dy1 O1 80.62(10) . 3_666 ?
O2 Dy1 O1 70.27(9) 3_666 3_666 ?
O4 Dy1 O3 141.57(10) . . ?
O5 Dy1 O3 143.85(10) . . ?
O2 Dy1 O3 71.51(9) 3_666 . ?
O1 Dy1 O3 67.87(10) 3_666 . ?
O4 Dy1 O8 84.49(10) . . ?
O5 Dy1 O8 114.80(10) . . ?
O2 Dy1 O8 69.35(9) 3_666 . ?
O1 Dy1 O8 133.54(9) 3_666 . ?
O3 Dy1 O8 78.29(10) . . ?
O4 Dy1 N4 77.92(11) . . ?
O5 Dy1 N4 145.03(11) . . ?
O2 Dy1 N4 133.23(10) 3_666 . ?
O1 Dy1 N4 109.37(11) 3_666 . ?
O3 Dy1 N4 66.19(10) . . ?
O8 Dy1 N4 83.18(11) . . ?
O4 Dy1 N1 78.94(11) . 3_666 ?
O5 Dy1 N1 74.37(11) . 3_666 ?
O2 Dy1 N1 132.48(10) 3_666 3_666 ?
O1 Dy1 N1 65.76(10) 3_666 3_666 ?
O3 Dy1 N1 106.35(11) . 3_666 ?
O8 Dy1 N1 158.17(10) . 3_666 ?
N4 Dy1 N1 79.54(11) . 3_666 ?
O4 Dy1 Dy2 174.28(7) . 3_666 ?
O5 Dy1 Dy2 102.62(7) . 3_666 ?
O2 Dy1 Dy2 41.39(7) 3_666 3_666 ?
O1 Dy1 Dy2 41.37(7) 3_666 3_666 ?
O3 Dy1 Dy2 41.51(7) . 3_666 ?
O8 Dy1 Dy2 92.32(7) . 3_666 ?
N4 Dy1 Dy2 106.47(8) . 3_666 ?
N1 Dy1 Dy2 105.28(8) 3_666 3_666 ?
O4 Dy1 Dy2 113.95(8) . . ?
O5 Dy1 Dy2 102.34(7) . . ?
O2 Dy1 Dy2 33.96(7) 3_666 . ?
O1 Dy1 Dy2 100.09(7) 3_666 . ?
O3 Dy1 Dy2 67.84(7) . . ?
O8 Dy1 Dy2 35.73(6) . . ?
N4 Dy1 Dy2 108.37(8) . . ?
N1 Dy1 Dy2 165.72(8) 3_666 . ?
Dy2 Dy1 Dy2 61.444(6) 3_666 . ?
O6 Dy2 O2 142.87(10) . 3_666 ?
O6 Dy2 O7 73.04(11) . . ?
O2 Dy2 O7 77.46(10) 3_666 . ?
O6 Dy2 O8 84.00(10) . . ?
O2 Dy2 O8 69.75(9) 3_666 . ?
O7 Dy2 O8 81.74(10) . . ?
O6 Dy2 O1 82.92(10) . . ?
O2 Dy2 O1 133.16(9) 3_666 . ?
O7 Dy2 O1 124.22(10) . . ?
O8 Dy2 O1 145.27(10) . . ?
O6 Dy2 O3 122.06(10) . 3_666 ?
O2 Dy2 O3 76.16(9) 3_666 3_666 ?
O7 Dy2 O3 84.71(10) . 3_666 ?
O8 Dy2 O3 145.28(10) . 3_666 ?
O1 Dy2 O3 66.75(9) . 3_666 ?
O6 Dy2 O2 141.86(10) . . ?
O2 Dy2 O2 72.55(11) 3_666 . ?
O7 Dy2 O2 144.18(10) . . ?
O8 Dy2 O2 105.19(9) . . ?
O1 Dy2 O2 68.44(9) . . ?
O3 Dy2 O2 69.60(9) 3_666 . ?
O6 Dy2 N7 76.08(11) . . ?
O2 Dy2 N7 113.79(10) 3_666 . ?
O7 Dy2 N7 137.22(11) . . ?
O8 Dy2 N7 66.13(11) . . ?
O1 Dy2 N7 79.52(11) . . ?
O3 Dy2 N7 137.43(11) 3_666 . ?
O2 Dy2 N7 74.40(10) . . ?
O6 Dy2 Dy1 122.85(8) . 3_666 ?
O2 Dy2 Dy1 92.49(7) 3_666 3_666 ?
O7 Dy2 Dy1 124.88(7) . 3_666 ?
O8 Dy2 Dy1 144.99(7) . 3_666 ?
O1 Dy2 Dy1 40.67(7) . 3_666 ?
O3 Dy2 Dy1 40.75(7) 3_666 3_666 ?
O2 Dy2 Dy1 39.81(6) . 3_666 ?
N7 Dy2 Dy1 96.68(8) . 3_666 ?
O6 Dy2 Dy2 169.13(8) . 3_666 ?
O2 Dy2 Dy2 36.92(7) 3_666 3_666 ?
O7 Dy2 Dy2 112.22(8) . 3_666 ?
O8 Dy2 Dy2 87.34(7) . 3_666 ?
O1 Dy2 Dy2 100.73(7) . 3_666 ?
O3 Dy2 Dy2 68.56(7) 3_666 3_666 ?
O2 Dy2 Dy2 35.62(6) . 3_666 ?
N7 Dy2 Dy2 94.42(8) . 3_666 ?
Dy1 Dy2 Dy2 62.792(6) 3_666 3_666 ?
O6 Dy2 Dy1 117.75(8) . . ?
O2 Dy2 Dy1 33.91(6) 3_666 . ?
O7 Dy2 Dy1 80.90(7) . . ?
O8 Dy2 Dy1 36.18(7) . . ?
O1 Dy2 Dy1 152.74(7) . . ?
O3 Dy2 Dy1 110.07(7) 3_666 . ?
O2 Dy2 Dy1 84.91(6) . . ?
N7 Dy2 Dy1 88.16(8) . . ?
Dy1 Dy2 Dy1 118.555(6) 3_666 . ?
Dy2 Dy2 Dy1 55.764(5) 3_666 . ?
C52 O5 Dy1 131.5(3) . . ?
Dy1 O2 Dy2 112.13(11) 3_666 3_666 ?
Dy1 O2 Dy2 98.80(10) 3_666 . ?
Dy2 O2 Dy2 107.45(10) 3_666 . ?
C6 O1 Dy1 121.0(2) . 3_666 ?
C6 O1 Dy2 141.0(3) . . ?
Dy1 O1 Dy2 97.96(10) 3_666 . ?
C61 O6 Dy2 134.4(3) . . ?
C21 O3 Dy1 120.9(2) . . ?
C21 O3 Dy2 141.4(3) . 3_666 ?
Dy1 O3 Dy2 97.74(10) . 3_666 ?
C63 O7 Dy2 132.9(3) . . ?
C31 N7 C35 117.8(4) . . ?
C31 N7 Dy2 127.3(3) . . ?
C35 N7 Dy2 114.0(3) . . ?
C50 O4 Dy1 134.2(3) . . ?
C16 N4 C20 118.0(4) . . ?
C16 N4 Dy1 126.6(3) . . ?
C20 N4 Dy1 114.9(3) . . ?
N4 C20 C19 122.1(4) . . ?
N4 C20 C21 117.0(4) . . ?
C19 C20 C21 120.9(4) . . ?
C36 C37 C38 120.7(5) . . ?
C1 N1 C5 117.2(4) . . ?
C1 N1 Dy1 128.5(3) . 3_666 ?
C5 N1 Dy1 113.2(3) . 3_666 ?
C40 N8 C39 125.3(7) . . ?
C25 N5 C24 121.6(5) . . ?
C17 C18 C19 120.3(4) . . ?
C36 O8 Dy2 117.9(2) . . ?
C36 O8 Dy1 123.2(2) . . ?
Dy2 O8 Dy1 108.09(11) . . ?
C48 C49 C47 111.4(5) . . ?
C48 C49 C46 105.9(5) . . ?
C47 C49 C46 107.8(6) . . ?
C48 C49 C50 109.7(4) . . ?
C47 C49 C50 110.5(5) . . ?
C46 C49 C50 111.3(5) . . ?
C10 N2 C9 121.1(5) . . ?
O3 C21 C22 124.3(4) . . ?
O3 C21 C20 118.4(4) . . ?
C22 C21 C20 117.3(4) . . ?
C18 C19 C20 117.3(4) . . ?
C18 C19 C24 123.4(4) . . ?
C20 C19 C24 119.3(4) . . ?
O7 C63 C62 123.5(5) . . ?
O7 C63 C64 117.6(5) . . ?
C62 C63 C64 118.8(5) . . ?
C9 C8 C7 121.4(4) . . ?
O1 C6 C7 123.9(4) . . ?
O1 C6 C5 118.9(4) . . ?
C7 C6 C5 117.2(4) . . ?
N7 C35 C34 122.1(4) . . ?
N7 C35 C36 116.5(4) . . ?
C34 C35 C36 121.4(4) . . ?
N4 C16 C17 123.7(5) . . ?
O5 C52 C51 124.7(4) . . ?
O5 C52 C53 117.7(4) . . ?
C51 C52 C53 117.6(4) . . ?
C3 C4 C5 117.1(4) . . ?
C3 C4 C9 123.5(4) . . ?
C5 C4 C9 119.3(4) . . ?
O4 C50 C51 124.4(4) . . ?
O4 C50 C49 117.7(4) . . ?
C51 C50 C49 118.0(4) . . ?
C18 C17 C16 118.6(4) . . ?
C2 C3 C4 119.7(5) . . ?
N1 C1 C2 123.9(4) . . ?
C3 C2 C1 119.7(5) . . ?
C23 C24 N5 125.3(5) . . ?
C23 C24 C19 118.9(4) . . ?
N5 C24 C19 115.8(4) . . ?
C66 C64 C65 110.5(6) . . ?
C66 C64 C63 111.4(5) . . ?
C65 C64 C63 108.1(5) . . ?
C66 C64 C67 108.9(6) . . ?
C65 C64 C67 106.5(6) . . ?
C63 C64 C67 111.3(4) . . ?
C6 C7 C8 122.4(4) . . ?
N7 C31 C32 123.5(4) . . ?
C38 C39 N8 125.9(5) . . ?
C38 C39 C34 118.1(5) . . ?
N8 C39 C34 116.0(5) . . ?
C33 C32 C31 119.4(5) . . ?
N1 C5 C4 122.4(4) . . ?
N1 C5 C6 116.8(4) . . ?
C4 C5 C6 120.8(4) . . ?
C21 C22 C23 121.7(4) . . ?
C56 C53 C55 112.3(6) . . ?
C56 C53 C52 112.0(5) . . ?
C55 C53 C52 110.6(5) . . ?
C56 C53 C54 107.6(7) . . ?
C55 C53 C54 105.9(5) . . ?
C52 C53 C54 108.1(5) . . ?
C8 C9 N2 123.8(4) . . ?
C8 C9 C4 118.8(4) . . ?
N2 C9 C4 117.4(4) . . ?
C58 C60 C59 109.2(5) . . ?
C58 C60 C57 109.6(5) . . ?
C59 C60 C57 108.7(6) . . ?
C58 C60 C61 107.3(4) . . ?
C59 C60 C61 113.2(5) . . ?
C57 C60 C61 108.8(4) . . ?
C50 C51 C52 125.8(4) . . ?
C39 C38 C37 122.4(5) . . ?
O6 C61 C62 123.9(5) . . ?
O6 C61 C60 115.5(5) . . ?
C62 C61 C60 120.5(5) . . ?
C24 C23 C22 121.8(4) . . ?
C33 C34 C35 117.3(4) . . ?
C33 C34 C39 123.6(5) . . ?
C35 C34 C39 119.1(5) . . ?
N2 C10 C11 125.1(6) . . ?
C15 C11 C12 117.1(7) . . ?
C15 C11 C10 119.5(6) . . ?
C12 C11 C10 123.2(6) . . ?
C61 C62 C63 125.5(5) . . ?
N5 C25 C26 120.4(6) . . ?
C32 C33 C34 119.8(5) . . ?
O8 C36 C37 123.3(4) . . ?
O8 C36 C35 119.0(4) . . ?
C37 C36 C35 117.6(4) . . ?
C42B C41 C42A 65.7(9) . . ?
C42B C41 C45A 73.9(8) . . ?
C42A C41 C45A 120.0 . . ?
C42B C41 C45B 106.0(11) . . ?
C42A C41 C45B 54.7(8) . . ?
C45A C41 C45B 100.4(7) . . ?
C42B C41 C40 131.2(11) . . ?
C42A C41 C40 119.7(6) . . ?
C45A C41 C40 120.2(6) . . ?
C45B C41 C40 115.3(8) . . ?
C43A C42A C41 120.0 . . ?
C42A C43A N9A 120.0 . . ?
C43A N9A C44A 120.0 . . ?
C45A C44A N9A 120.0 . . ?
C44A C45A C41 120.0 . . ?
C41 C42B C43B 124.5(17) . . ?
N9B C43B C42B 120.9(18) . . ?
C44B N9B C43B 119.6(18) . . ?
N9B C44B C45B 118.8(19) . . ?
C44B C45B C41 122.9(15) . . ?
N8 C40 C41 127.1(8) . . ?
N3 C13 C12 122.9(9) . . ?
C11 C12 C13 122.0(8) . . ?
C13 N3 C14 115.9(9) . . ?
C11 C15 C14 118.4(10) . . ?
C15 C14 N3 121.8(12) . . ?
C27 C26 C30 120.0 . . ?
C27 C26 C25 120.1(5) . . ?
C30 C26 C25 119.8(5) . . ?
C28 C27 C26 120.0 . . ?
C27 C28 N6 120.0 . . ?
C28 N6 C29 120.0 . . ?
N6 C29 C30 120.0 . . ?
C29 C30 C26 120.0 . . ?

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
O4 Dy1 Dy2 O6 -13.98(12) . . . . ?
O5 Dy1 Dy2 O6 -92.40(12) . . . . ?
O2 Dy1 Dy2 O6 -146.32(15) 3_666 . . . ?
O1 Dy1 Dy2 O6 -174.90(12) 3_666 . . . ?
O3 Dy1 Dy2 O6 124.15(12) . . . . ?
O8 Dy1 Dy2 O6 23.15(15) . . . . ?
N4 Dy1 Dy2 O6 70.64(13) . . . . ?
N1 Dy1 Dy2 O6 -167.4(3) 3_666 . . . ?
Dy2 Dy1 Dy2 O6 169.81(9) 3_666 . . . ?
O4 Dy1 Dy2 O2 132.34(14) . . . 3_666 ?
O5 Dy1 Dy2 O2 53.92(14) . . . 3_666 ?
O1 Dy1 Dy2 O2 -28.58(14) 3_666 . . 3_666 ?
O3 Dy1 Dy2 O2 -89.53(14) . . . 3_666 ?
O8 Dy1 Dy2 O2 169.47(17) . . . 3_666 ?
N4 Dy1 Dy2 O2 -143.05(15) . . . 3_666 ?
N1 Dy1 Dy2 O2 -21.1(3) 3_666 . . 3_666 ?
Dy2 Dy1 Dy2 O2 -43.87(12) 3_666 . . 3_666 ?
O4 Dy1 Dy2 O7 51.30(11) . . . . ?
O5 Dy1 Dy2 O7 -27.12(11) . . . . ?
O2 Dy1 Dy2 O7 -81.04(14) 3_666 . . . ?
O1 Dy1 Dy2 O7 -109.62(10) 3_666 . . . ?
O3 Dy1 Dy2 O7 -170.57(11) . . . . ?
O8 Dy1 Dy2 O7 88.43(14) . . . . ?
N4 Dy1 Dy2 O7 135.92(12) . . . . ?
N1 Dy1 Dy2 O7 -102.1(3) 3_666 . . . ?
Dy2 Dy1 Dy2 O7 -124.91(8) 3_666 . . . ?
O4 Dy1 Dy2 O8 -37.13(14) . . . . ?
O5 Dy1 Dy2 O8 -115.55(14) . . . . ?
O2 Dy1 Dy2 O8 -169.47(17) 3_666 . . . ?
O1 Dy1 Dy2 O8 161.95(14) 3_666 . . . ?
O3 Dy1 Dy2 O8 101.00(14) . . . . ?
N4 Dy1 Dy2 O8 47.49(15) . . . . ?
N1 Dy1 Dy2 O8 169.4(3) 3_666 . . . ?
Dy2 Dy1 Dy2 O8 146.67(12) 3_666 . . . ?
O4 Dy1 Dy2 O1 -149.82(16) . . . . ?
O5 Dy1 Dy2 O1 131.76(16) . . . . ?
O2 Dy1 Dy2 O1 77.84(19) 3_666 . . . ?
O1 Dy1 Dy2 O1 49.3(2) 3_666 . . . ?
O3 Dy1 Dy2 O1 -11.69(16) . . . . ?
O8 Dy1 Dy2 O1 -112.69(19) . . . . ?
N4 Dy1 Dy2 O1 -65.20(17) . . . . ?
N1 Dy1 Dy2 O1 56.7(4) 3_666 . . . ?
Dy2 Dy1 Dy2 O1 33.98(14) 3_666 . . . ?
O4 Dy1 Dy2 O3 132.21(11) . . . 3_666 ?
O5 Dy1 Dy2 O3 53.80(10) . . . 3_666 ?
O2 Dy1 Dy2 O3 -0.12(14) 3_666 . . 3_666 ?
O1 Dy1 Dy2 O3 -28.71(10) 3_666 . . 3_666 ?
O3 Dy1 Dy2 O3 -89.65(10) . . . 3_666 ?
O8 Dy1 Dy2 O3 169.34(14) . . . 3_666 ?
N4 Dy1 Dy2 O3 -143.17(11) . . . 3_666 ?
N1 Dy1 Dy2 O3 -21.2(3) 3_666 . . 3_666 ?
Dy2 Dy1 Dy2 O3 -43.99(7) 3_666 . . 3_666 ?
O4 Dy1 Dy2 O2 -161.69(10) . . . . ?
O5 Dy1 Dy2 O2 119.89(10) . . . . ?
O2 Dy1 Dy2 O2 65.97(16) 3_666 . . . ?
O1 Dy1 Dy2 O2 37.39(9) 3_666 . . . ?
O3 Dy1 Dy2 O2 -23.56(10) . . . . ?
O8 Dy1 Dy2 O2 -124.56(14) . . . . ?
N4 Dy1 Dy2 O2 -77.07(11) . . . . ?
N1 Dy1 Dy2 O2 44.9(3) 3_666 . . . ?
Dy2 Dy1 Dy2 O2 22.10(6) 3_666 . . . ?
O4 Dy1 Dy2 N7 -87.19(11) . . . . ?
O5 Dy1 Dy2 N7 -165.61(11) . . . . ?
O2 Dy1 Dy2 N7 140.47(15) 3_666 . . . ?
O1 Dy1 Dy2 N7 111.89(11) 3_666 . . . ?
O3 Dy1 Dy2 N7 50.94(11) . . . . ?
O8 Dy1 Dy2 N7 -50.06(14) . . . . ?
N4 Dy1 Dy2 N7 -2.57(12) . . . . ?
N1 Dy1 Dy2 N7 119.4(3) 3_666 . . . ?
Dy2 Dy1 Dy2 N7 96.61(8) 3_666 . . . ?
O4 Dy1 Dy2 Dy1 176.21(8) . . . 3_666 ?
O5 Dy1 Dy2 Dy1 97.79(8) . . . 3_666 ?
O2 Dy1 Dy2 Dy1 43.87(12) 3_666 . . 3_666 ?
O1 Dy1 Dy2 Dy1 15.29(7) 3_666 . . 3_666 ?
O3 Dy1 Dy2 Dy1 -45.66(7) . . . 3_666 ?
O8 Dy1 Dy2 Dy1 -146.67(12) . . . 3_666 ?
N4 Dy1 Dy2 Dy1 -99.18(9) . . . 3_666 ?
N1 Dy1 Dy2 Dy1 22.8(3) 3_666 . . 3_666 ?
Dy2 Dy1 Dy2 Dy1 0.0 3_666 . . 3_666 ?
O4 Dy1 Dy2 Dy2 176.21(8) . . . 3_666 ?
O5 Dy1 Dy2 Dy2 97.79(8) . . . 3_666 ?
O2 Dy1 Dy2 Dy2 43.87(12) 3_666 . . 3_666 ?
O1 Dy1 Dy2 Dy2 15.29(7) 3_666 . . 3_666 ?
O3 Dy1 Dy2 Dy2 -45.66(7) . . . 3_666 ?
O8 Dy1 Dy2 Dy2 -146.67(12) . . . 3_666 ?
N4 Dy1 Dy2 Dy2 -99.18(9) . . . 3_666 ?
N1 Dy1 Dy2 Dy2 22.8(3) 3_666 . . 3_666 ?
O4 Dy1 O5 C52 23.7(4) . . . . ?
O2 Dy1 O5 C52 162.6(4) 3_666 . . . ?
O1 Dy1 O5 C52 -126.2(4) 3_666 . . . ?
O3 Dy1 O5 C52 -155.3(4) . . . . ?
O8 Dy1 O5 C52 100.0(4) . . . . ?
N4 Dy1 O5 C52 -15.7(5) . . . . ?
N1 Dy1 O5 C52 -58.9(4) 3_666 . . . ?
Dy2 Dy1 O5 C52 -161.5(4) 3_666 . . . ?
Dy2 Dy1 O5 C52 135.4(4) . . . . ?
O6 Dy2 O2 Dy1 81.03(17) . . . 3_666 ?
O2 Dy2 O2 Dy1 -116.64(14) 3_666 . . 3_666 ?
O7 Dy2 O2 Dy1 -82.17(17) . . . 3_666 ?
O8 Dy2 O2 Dy1 -179.17(9) . . . 3_666 ?
O1 Dy2 O2 Dy1 36.89(9) . . . 3_666 ?
O3 Dy2 O2 Dy1 -35.29(9) 3_666 . . 3_666 ?
N7 Dy2 O2 Dy1 121.57(12) . . . 3_666 ?
Dy2 Dy2 O2 Dy1 -116.64(14) 3_666 . . 3_666 ?
Dy1 Dy2 O2 Dy1 -148.92(8) . . . 3_666 ?
O6 Dy2 O2 Dy2 -162.34(13) . . . 3_666 ?
O2 Dy2 O2 Dy2 0.0 3_666 . . 3_666 ?
O7 Dy2 O2 Dy2 34.5(2) . . . 3_666 ?
O8 Dy2 O2 Dy2 -62.53(12) . . . 3_666 ?
O1 Dy2 O2 Dy2 153.53(13) . . . 3_666 ?
O3 Dy2 O2 Dy2 81.34(11) 3_666 . . 3_666 ?
N7 Dy2 O2 Dy2 -121.79(12) . . . 3_666 ?
Dy1 Dy2 O2 Dy2 116.64(14) 3_666 . . 3_666 ?
Dy1 Dy2 O2 Dy2 -32.28(8) . . . 3_666 ?
O6 Dy2 O1 C6 -10.3(4) . . . . ?
O2 Dy2 O1 C6 179.7(4) 3_666 . . . ?
O7 Dy2 O1 C6 -74.2(4) . . . . ?
O8 Dy2 O1 C6 58.3(5) . . . . ?
O3 Dy2 O1 C6 -139.8(4) 3_666 . . . ?
O2 Dy2 O1 C6 144.0(4) . . . . ?
N7 Dy2 O1 C6 66.8(4) . . . . ?
Dy1 Dy2 O1 C6 -179.8(5) 3_666 . . . ?
Dy2 Dy2 O1 C6 159.3(4) 3_666 . . . ?
Dy1 Dy2 O1 C6 131.3(4) . . . . ?
O6 Dy2 O1 Dy1 169.54(12) . . . 3_666 ?
O2 Dy2 O1 Dy1 -0.49(17) 3_666 . . 3_666 ?
O7 Dy2 O1 Dy1 105.64(12) . . . 3_666 ?
O8 Dy2 O1 Dy1 -121.81(15) . . . 3_666 ?
O3 Dy2 O1 Dy1 40.07(9) 3_666 . . 3_666 ?
O2 Dy2 O1 Dy1 -36.14(9) . . . 3_666 ?
N7 Dy2 O1 Dy1 -113.38(12) . . . 3_666 ?
Dy2 Dy2 O1 Dy1 -20.82(9) 3_666 . . 3_666 ?
Dy1 Dy2 O1 Dy1 -48.87(19) . . . 3_666 ?
O2 Dy2 O6 C61 11.9(5) 3_666 . . . ?
O7 Dy2 O6 C61 -26.9(4) . . . . ?
O8 Dy2 O6 C61 56.3(4) . . . . ?
O1 Dy2 O6 C61 -156.0(4) . . . . ?
O3 Dy2 O6 C61 -99.2(4) 3_666 . . . ?
O2 Dy2 O6 C61 163.3(4) . . . . ?
N7 Dy2 O6 C61 123.1(4) . . . . ?
Dy1 Dy2 O6 C61 -147.9(4) 3_666 . . . ?
Dy2 Dy2 O6 C61 93.6(6) 3_666 . . . ?
Dy1 Dy2 O6 C61 42.8(4) . . . . ?
O4 Dy1 O3 C21 -7.8(4) . . . . ?
O5 Dy1 O3 C21 170.7(3) . . . . ?
O2 Dy1 O3 C21 -145.0(3) 3_666 . . . ?
O1 Dy1 O3 C21 139.4(3) 3_666 . . . ?
O8 Dy1 O3 C21 -73.1(3) . . . . ?
N4 Dy1 O3 C21 14.6(3) . . . . ?
N1 Dy1 O3 C21 84.9(3) 3_666 . . . ?
Dy2 Dy1 O3 C21 179.7(3) 3_666 . . . ?
Dy2 Dy1 O3 C21 -108.9(3) . . . . ?
O4 Dy1 O3 Dy2 172.49(12) . . . 3_666 ?
O5 Dy1 O3 Dy2 -9.0(2) . . . 3_666 ?
O2 Dy1 O3 Dy2 35.34(9) 3_666 . . 3_666 ?
O1 Dy1 O3 Dy2 -40.29(10) 3_666 . . 3_666 ?
O8 Dy1 O3 Dy2 107.25(11) . . . 3_666 ?
N4 Dy1 O3 Dy2 -165.10(14) . . . 3_666 ?
N1 Dy1 O3 Dy2 -94.75(11) 3_666 . . 3_666 ?
Dy2 Dy1 O3 Dy2 71.42(7) . . . 3_666 ?
O6 Dy2 O7 C63 24.3(4) . . . . ?
O2 Dy2 O7 C63 -132.9(4) 3_666 . . . ?
O8 Dy2 O7 C63 -61.9(4) . . . . ?
O1 Dy2 O7 C63 93.0(4) . . . . ?
O3 Dy2 O7 C63 150.1(4) 3_666 . . . ?
O2 Dy2 O7 C63 -166.5(3) . . . . ?
N7 Dy2 O7 C63 -21.3(5) . . . . ?
Dy1 Dy2 O7 C63 142.9(4) 3_666 . . . ?
Dy2 Dy2 O7 C63 -145.6(4) 3_666 . . . ?
Dy1 Dy2 O7 C63 -98.5(4) . . . . ?
O6 Dy2 N7 C31 97.3(4) . . . . ?
O2 Dy2 N7 C31 -120.7(4) 3_666 . . . ?
O7 Dy2 N7 C31 142.0(4) . . . . ?
O8 Dy2 N7 C31 -173.2(4) . . . . ?
O1 Dy2 N7 C31 12.0(4) . . . . ?
O3 Dy2 N7 C31 -25.3(4) 3_666 . . . ?
O2 Dy2 N7 C31 -58.3(4) . . . . ?
Dy1 Dy2 N7 C31 -25.0(4) 3_666 . . . ?
Dy2 Dy2 N7 C31 -88.1(4) 3_666 . . . ?
Dy1 Dy2 N7 C31 -143.5(4) . . . . ?
O6 Dy2 N7 C35 -72.1(3) . . . . ?
O2 Dy2 N7 C35 69.9(3) 3_666 . . . ?
O7 Dy2 N7 C35 -27.4(4) . . . . ?
O8 Dy2 N7 C35 17.4(3) . . . . ?
O1 Dy2 N7 C35 -157.3(3) . . . . ?
O3 Dy2 N7 C35 165.3(3) 3_666 . . . ?
O2 Dy2 N7 C35 132.3(3) . . . . ?
Dy1 Dy2 N7 C35 165.6(3) 3_666 . . . ?
Dy2 Dy2 N7 C35 102.6(3) 3_666 . . . ?
Dy1 Dy2 N7 C35 47.1(3) . . . . ?
O5 Dy1 O4 C50 -17.2(4) . . . . ?
O2 Dy1 O4 C50 -79.8(4) 3_666 . . . ?
O1 Dy1 O4 C50 35.0(5) 3_666 . . . ?
O3 Dy1 O4 C50 161.9(3) . . . . ?
O8 Dy1 O4 C50 -134.8(4) . . . . ?
N4 Dy1 O4 C50 141.0(4) . . . . ?
N1 Dy1 O4 C50 59.5(4) 3_666 . . . ?
Dy2 Dy1 O4 C50 -78.4(9) 3_666 . . . ?
Dy2 Dy1 O4 C50 -114.1(4) . . . . ?
O4 Dy1 N4 C16 -18.0(4) . . . . ?
O5 Dy1 N4 C16 20.7(5) . . . . ?
O2 Dy1 N4 C16 -156.9(3) 3_666 . . . ?
O1 Dy1 N4 C16 122.3(4) 3_666 . . . ?
O3 Dy1 N4 C16 176.1(4) . . . . ?
O8 Dy1 N4 C16 -103.8(4) . . . . ?
N1 Dy1 N4 C16 62.8(4) 3_666 . . . ?
Dy2 Dy1 N4 C16 165.8(4) 3_666 . . . ?
Dy2 Dy1 N4 C16 -129.4(4) . . . . ?
O4 Dy1 N4 C20 154.0(3) . . . . ?
O5 Dy1 N4 C20 -167.3(3) . . . . ?
O2 Dy1 N4 C20 15.1(4) 3_666 . . . ?
O1 Dy1 N4 C20 -65.7(3) 3_666 . . . ?
O3 Dy1 N4 C20 -12.0(3) . . . . ?
O8 Dy1 N4 C20 68.2(3) . . . . ?
N1 Dy1 N4 C20 -125.2(3) 3_666 . . . ?
Dy2 Dy1 N4 C20 -22.2(3) 3_666 . . . ?
Dy2 Dy1 N4 C20 42.5(3) . . . . ?
C16 N4 C20 C19 1.5(6) . . . . ?
Dy1 N4 C20 C19 -171.2(3) . . . . ?
C16 N4 C20 C21 -177.9(4) . . . . ?
Dy1 N4 C20 C21 9.4(5) . . . . ?
O6 Dy2 O8 C36 54.9(3) . . . . ?
O2 Dy2 O8 C36 -151.8(3) 3_666 . . . ?
O7 Dy2 O8 C36 128.6(3) . . . . ?
O1 Dy2 O8 C36 -13.4(4) . . . . ?
O3 Dy2 O8 C36 -163.3(3) 3_666 . . . ?
O2 Dy2 O8 C36 -87.4(3) . . . . ?
N7 Dy2 O8 C36 -22.5(3) . . . . ?
Dy1 Dy2 O8 C36 -88.3(3) 3_666 . . . ?
Dy2 Dy2 O8 C36 -118.5(3) 3_666 . . . ?
Dy1 Dy2 O8 C36 -145.6(3) . . . . ?
O6 Dy2 O8 Dy1 -159.52(13) . . . . ?
O2 Dy2 O8 Dy1 -6.24(10) 3_666 . . . ?
O7 Dy2 O8 Dy1 -85.86(12) . . . . ?
O1 Dy2 O8 Dy1 132.13(14) . . . . ?
O3 Dy2 O8 Dy1 -17.8(2) 3_666 . . . ?
O2 Dy2 O8 Dy1 58.21(13) . . . . ?
N7 Dy2 O8 Dy1 123.07(15) . . . . ?
Dy1 Dy2 O8 Dy1 57.28(17) 3_666 . . . ?
Dy2 Dy2 O8 Dy1 27.05(9) 3_666 . . . ?
O4 Dy1 O8 C36 -70.3(3) . . . . ?
O5 Dy1 O8 C36 -140.5(3) . . . . ?
O2 Dy1 O8 C36 149.6(3) 3_666 . . . ?
O1 Dy1 O8 C36 118.5(3) 3_666 . . . ?
O3 Dy1 O8 C36 75.2(3) . . . . ?
N4 Dy1 O8 C36 8.1(3) . . . . ?
N1 Dy1 O8 C36 -29.7(5) 3_666 . . . ?
Dy2 Dy1 O8 C36 114.5(3) 3_666 . . . ?
Dy2 Dy1 O8 C36 143.4(4) . . . . ?
O4 Dy1 O8 Dy2 146.35(13) . . . . ?
O5 Dy1 O8 Dy2 76.16(14) . . . . ?
O2 Dy1 O8 Dy2 6.26(10) 3_666 . . . ?
O1 Dy1 O8 Dy2 -24.89(19) 3_666 . . . ?
O3 Dy1 O8 Dy2 -68.19(11) . . . . ?
N4 Dy1 O8 Dy2 -135.21(13) . . . . ?
N1 Dy1 O8 Dy2 -173.0(2) 3_666 . . . ?
Dy2 Dy1 O8 Dy2 -28.89(10) 3_666 . . . ?
Dy1 O3 C21 C22 164.6(3) . . . . ?
Dy2 O3 C21 C22 -15.9(7) 3_666 . . . ?
Dy1 O3 C21 C20 -15.8(5) . . . . ?
Dy2 O3 C21 C20 163.6(3) 3_666 . . . ?
N4 C20 C21 O3 3.3(6) . . . . ?
C19 C20 C21 O3 -176.2(4) . . . . ?
N4 C20 C21 C22 -177.2(4) . . . . ?
C19 C20 C21 C22 3.4(6) . . . . ?
C17 C18 C19 C20 1.9(8) . . . . ?
C17 C18 C19 C24 -179.8(5) . . . . ?
N4 C20 C19 C18 -2.9(7) . . . . ?
C21 C20 C19 C18 176.6(4) . . . . ?
N4 C20 C19 C24 178.7(4) . . . . ?
C21 C20 C19 C24 -1.9(7) . . . . ?
Dy2 O7 C63 C62 -16.5(7) . . . . ?
Dy2 O7 C63 C64 162.4(3) . . . . ?
Dy1 O1 C6 C7 160.8(4) 3_666 . . . ?
Dy2 O1 C6 C7 -19.4(7) . . . . ?
Dy1 O1 C6 C5 -19.2(5) 3_666 . . . ?
Dy2 O1 C6 C5 160.6(3) . . . . ?
C31 N7 C35 C34 -1.2(6) . . . . ?
Dy2 N7 C35 C34 169.2(4) . . . . ?
C31 N7 C35 C36 177.7(4) . . . . ?
Dy2 N7 C35 C36 -11.8(5) . . . . ?
C20 N4 C16 C17 0.9(7) . . . . ?
Dy1 N4 C16 C17 172.6(4) . . . . ?
Dy1 O5 C52 C51 -21.6(7) . . . . ?
Dy1 O5 C52 C53 156.8(4) . . . . ?
Dy1 O4 C50 C51 7.7(7) . . . . ?
Dy1 O4 C50 C49 -171.2(3) . . . . ?
C48 C49 C50 O4 -121.3(5) . . . . ?
C47 C49 C50 O4 115.5(6) . . . . ?
C46 C49 C50 O4 -4.3(7) . . . . ?
C48 C49 C50 C51 59.8(7) . . . . ?
C47 C49 C50 C51 -63.5(7) . . . . ?
C46 C49 C50 C51 176.7(5) . . . . ?
C19 C18 C17 C16 0.3(8) . . . . ?
N4 C16 C17 C18 -1.8(8) . . . . ?
C5 C4 C3 C2 0.8(8) . . . . ?
C9 C4 C3 C2 -178.5(5) . . . . ?
C5 N1 C1 C2 0.2(7) . . . . ?
Dy1 N1 C1 C2 166.9(4) 3_666 . . . ?
C4 C3 C2 C1 0.6(8) . . . . ?
N1 C1 C2 C3 -1.2(9) . . . . ?
C25 N5 C24 C23 27.3(8) . . . . ?
C25 N5 C24 C19 -152.8(5) . . . . ?
C18 C19 C24 C23 -179.1(5) . . . . ?
C20 C19 C24 C23 -0.8(7) . . . . ?
C18 C19 C24 N5 1.0(8) . . . . ?
C20 C19 C24 N5 179.3(4) . . . . ?
O7 C63 C64 C66 130.4(6) . . . . ?
C62 C63 C64 C66 -50.7(8) . . . . ?
O7 C63 C64 C65 -108.0(6) . . . . ?
C62 C63 C64 C65 71.0(7) . . . . ?
O7 C63 C64 C67 8.6(7) . . . . ?
C62 C63 C64 C67 -172.4(5) . . . . ?
O1 C6 C7 C8 178.8(4) . . . . ?
C5 C6 C7 C8 -1.2(7) . . . . ?
C9 C8 C7 C6 0.0(8) . . . . ?
C35 N7 C31 C32 0.7(7) . . . . ?
Dy2 N7 C31 C32 -168.3(4) . . . . ?
C40 N8 C39 C38 -13.8(12) . . . . ?
C40 N8 C39 C34 164.7(8) . . . . ?
N7 C31 C32 C33 -0.2(9) . . . . ?
C1 N1 C5 C4 1.4(6) . . . . ?
Dy1 N1 C5 C4 -167.3(3) 3_666 . . . ?
C1 N1 C5 C6 -178.0(4) . . . . ?
Dy1 N1 C5 C6 13.3(5) 3_666 . . . ?
C3 C4 C5 N1 -1.9(7) . . . . ?
C9 C4 C5 N1 177.5(4) . . . . ?
C3 C4 C5 C6 177.5(4) . . . . ?
C9 C4 C5 C6 -3.2(7) . . . . ?
O1 C6 C5 N1 2.2(6) . . . . ?
C7 C6 C5 N1 -177.8(4) . . . . ?
O1 C6 C5 C4 -177.2(4) . . . . ?
C7 C6 C5 C4 2.8(6) . . . . ?
O3 C21 C22 C23 177.2(4) . . . . ?
C20 C21 C22 C23 -2.3(7) . . . . ?
O5 C52 C53 C56 -2.5(9) . . . . ?
C51 C52 C53 C56 176.1(7) . . . . ?
O5 C52 C53 C55 123.7(6) . . . . ?
C51 C52 C53 C55 -57.8(7) . . . . ?
O5 C52 C53 C54 -120.8(6) . . . . ?
C51 C52 C53 C54 57.7(7) . . . . ?
C7 C8 C9 N2 -179.8(5) . . . . ?
C7 C8 C9 C4 -0.3(8) . . . . ?
C10 N2 C9 C8 -22.8(9) . . . . ?
C10 N2 C9 C4 157.6(6) . . . . ?
C3 C4 C9 C8 -178.8(5) . . . . ?
C5 C4 C9 C8 1.9(7) . . . . ?
C3 C4 C9 N2 0.8(8) . . . . ?
C5 C4 C9 N2 -178.5(4) . . . . ?
O4 C50 C51 C52 7.2(8) . . . . ?
C49 C50 C51 C52 -174.0(5) . . . . ?
O5 C52 C51 C50 0.2(9) . . . . ?
C53 C52 C51 C50 -178.2(5) . . . . ?
N8 C39 C38 C37 173.4(6) . . . . ?
C34 C39 C38 C37 -5.1(9) . . . . ?
C36 C37 C38 C39 -0.5(8) . . . . ?
Dy2 O6 C61 C62 21.2(7) . . . . ?
Dy2 O6 C61 C60 -161.4(3) . . . . ?
C58 C60 C61 O6 -72.3(6) . . . . ?
C59 C60 C61 O6 167.1(6) . . . . ?
C57 C60 C61 O6 46.1(6) . . . . ?
C58 C60 C61 C62 105.2(6) . . . . ?
C59 C60 C61 C62 -15.4(8) . . . . ?
C57 C60 C61 C62 -136.4(5) . . . . ?
N5 C24 C23 C22 -178.2(5) . . . . ?
C19 C24 C23 C22 1.9(8) . . . . ?
C21 C22 C23 C24 -0.3(8) . . . . ?
N7 C35 C34 C33 1.2(7) . . . . ?
C36 C35 C34 C33 -177.8(5) . . . . ?
N7 C35 C34 C39 -179.4(5) . . . . ?
C36 C35 C34 C39 1.7(7) . . . . ?
C38 C39 C34 C33 -176.2(5) . . . . ?
N8 C39 C34 C33 5.1(8) . . . . ?
C38 C39 C34 C35 4.4(8) . . . . ?
N8 C39 C34 C35 -174.3(5) . . . . ?
C9 N2 C10 C11 178.1(6) . . . . ?
N2 C10 C11 C15 -13.7(13) . . . . ?
N2 C10 C11 C12 171.9(9) . . . . ?
O6 C61 C62 C63 2.6(9) . . . . ?
C60 C61 C62 C63 -174.7(5) . . . . ?
O7 C63 C62 C61 -4.4(8) . . . . ?
C64 C63 C62 C61 176.7(5) . . . . ?
C24 N5 C25 C26 178.6(5) . . . . ?
C31 C32 C33 C34 0.1(9) . . . . ?
C35 C34 C33 C32 -0.6(8) . . . . ?
C39 C34 C33 C32 -180.0(6) . . . . ?
Dy2 O8 C36 C37 -156.1(4) . . . . ?
Dy1 O8 C36 C37 63.8(5) . . . . ?
Dy2 O8 C36 C35 26.3(5) . . . . ?
Dy1 O8 C36 C35 -113.7(4) . . . . ?
C38 C37 C36 O8 -171.0(4) . . . . ?
C38 C37 C36 C35 6.6(7) . . . . ?
N7 C35 C36 O8 -8.4(6) . . . . ?
C34 C35 C36 O8 170.6(4) . . . . ?
N7 C35 C36 C37 173.9(4) . . . . ?
C34 C35 C36 C37 -7.1(7) . . . . ?
C42B C41 C42A C43A -52.4(9) . . . . ?
C45A C41 C42A C43A 0.0 . . . . ?
C45B C41 C42A C43A 81.2(8) . . . . ?
C40 C41 C42A C43A -177.4(8) . . . . ?
C41 C42A C43A N9A 0.0 . . . . ?
C42A C43A N9A C44A 0.0 . . . . ?
C43A N9A C44A C45A 0.0 . . . . ?
N9A C44A C45A C41 0.0 . . . . ?
C42B C41 C45A C44A 48.7(9) . . . . ?
C42A C41 C45A C44A 0.0 . . . . ?
C45B C41 C45A C44A -55.1(7) . . . . ?
C40 C41 C45A C44A 177.4(8) . . . . ?
C42A C41 C42B C43B 64.6(17) . . . . ?
C45A C41 C42B C43B -69.9(17) . . . . ?
C45B C41 C42B C43B 27(2) . . . . ?
C40 C41 C42B C43B 173.8(14) . . . . ?
C41 C42B C43B N9B -15(3) . . . . ?
C42B C43B N9B C44B 3(3) . . . . ?
C43B N9B C44B C45B -7(3) . . . . ?
N9B C44B C45B C41 23(3) . . . . ?
C42B C41 C45B C44B -31(2) . . . . ?
C42A C41 C45B C44B -74.1(16) . . . . ?
C45A C41 C45B C44B 45.5(18) . . . . ?
C40 C41 C45B C44B 176.2(15) . . . . ?
C39 N8 C40 C41 -174.2(8) . . . . ?
C42B C41 C40 N8 -117.5(15) . . . . ?
C42A C41 C40 N8 -34.9(14) . . . . ?
C45A C41 C40 N8 147.7(10) . . . . ?
C45B C41 C40 N8 27.3(16) . . . . ?
C15 C11 C12 C13 3.5(16) . . . . ?
C10 C11 C12 C13 178.0(9) . . . . ?
N3 C13 C12 C11 2.1(19) . . . . ?
C12 C13 N3 C14 -12(2) . . . . ?
C12 C11 C15 C14 1.7(16) . . . . ?
C10 C11 C15 C14 -173.0(10) . . . . ?
C11 C15 C14 N3 -12(2) . . . . ?
C13 N3 C14 C15 17(2) . . . . ?
N5 C25 C26 C27 4.0(7) . . . . ?
N5 C25 C26 C30 -172.0(5) . . . . ?
C30 C26 C27 C28 0.0 . . . . ?
C25 C26 C27 C28 -176.0(5) . . . . ?
C26 C27 C28 N6 0.0 . . . . ?
C27 C28 N6 C29 0.0 . . . . ?
C28 N6 C29 C30 0.0 . . . . ?
N6 C29 C30 C26 0.0 . . . . ?
C27 C26 C30 C29 0.0 . . . . ?
C25 C26 C30 C29 176.0(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.579
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.102
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1830536'
_audit_update_record             
;
2018-03-17 deposited with the CCDC.
2018-06-05 downloaded from the CCDC.
;


_audit_creation_date             2017-07-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C134 H136 Ho4 N18 O16'
_chemical_formula_sum            'C134 H138 Ho4 N18 O16'
_chemical_formula_weight         2916.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.1765(13)
_cell_length_b                   17.1770(11)
_cell_length_c                   22.4477(14)
_cell_angle_alpha                90
_cell_angle_beta                 114.520(2)
_cell_angle_gamma                90
_cell_volume                     6727.3(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.294
_cell_measurement_theta_min      2.359
_shelx_estimated_absorpt_T_max   0.746
_shelx_estimated_absorpt_T_min   0.515
_exptl_absorpt_coefficient_mu    2.393
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1505 before and 0.0655 after correction.
The Ratio of minimum to maximum transmission is 0.8300.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            82176
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.175
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9818
_reflns_number_total             11852
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.104
_refine_diff_density_min         -1.508
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         11852
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0587
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0860P)²+79.0400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1631
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H8-O8
 0.82 with sigma of 0.02
 H3AA_$1-H2AA_$2
 2.2 with sigma of 0.02
3. Rigid bond restraints
 C11, C12, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C13, C11, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C27, C26
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C0AA \\sim C1AA \\sim C3AA: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C2AA \\sim N5AA \\sim C4AA: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C59) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C48) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(N3)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C55) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2AA) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C1AA) \\sim Ueq,
Uanis(C4AA) \\sim Ueq, Uanis(N5AA) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1AA) = Uanis(C4AA) = Uanis(C3AA)
Uanis(C3AA) = Uanis(C2AA) = Uanis(C1AA) = Uanis(C4AA)
5.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C37(H37), C18(H18), C23(H23), C3(H3), C7(H7), C8(H8A), C31(H31),
 C2(H2), C38(H38), C32(H32), C1(H1), C22(H22), C17(H17), C25(H25), C62(H62),
 C33(H33), C51(H51), C10(H10), C30(H30), C40(H40), C28(H28), C15(H15), C12(H12),
  C13(H13), C14(H14), C29(H29), C1AA(H1AA), C4AA(H4AA), C2AA(H2AA), C3AA(H3AA)
5.b Fitted hexagon refined as free rotating group:
 C15(C11,C12,C13,N3,C14)
5.c Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C65(H65A,H65B,H65C), C67(H67A,H67B,H67C), C66(H66A,H66B,
 H66C), C54(H54A,H54B,H54C), C57(H57A,H57B,H57C), C46(H46A,H46B,H46C), C58(H58A,
 H58B,H58C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C48(H48A,H48B,H48C),
 C59(H59A,H59B,H59C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Ho1 Ho 0.14735(2) 0.54745(2) 0.63242(2) 0.01503(7) Uani 1 1 d . . . . .
Ho2 Ho 0.05483(2) 0.40359(2) 0.50515(2) 0.01504(7) Uani 1 1 d . . . . .
O1 O 0.0595(2) 0.4397(2) 0.61076(19) 0.0153(10) Uani 1 1 d . . . . .
C16 C 0.3320(4) 0.5119(4) 0.7601(3) 0.0257(17) Uani 1 1 d . . . . .
H16 H 0.314293 0.544831 0.784929 0.031 Uiso 1 1 calc R . . . .
O7 O 0.1181(3) 0.2952(3) 0.4910(2) 0.0237(11) Uani 1 1 d . . . . .
O3 O -0.0272(2) 0.3851(3) 0.39076(19) 0.0171(10) Uani 1 1 d . . . . .
O8 O 0.0680(2) 0.5447(2) 0.51938(18) 0.0112(9) Uani 1 1 d D . . . .
O2 O 0.1823(2) 0.4400(3) 0.5830(2) 0.0164(10) Uani 1 1 d . . . . .
O5 O 0.2299(2) 0.6107(3) 0.5949(2) 0.0224(11) Uani 1 1 d . . . . .
N1 N 0.1290(3) 0.4995(3) 0.7327(2) 0.0162(12) Uani 1 1 d . . . . .
N7 N 0.1120(3) 0.4501(3) 0.4265(2) 0.0186(13) Uani 1 1 d . . . . .
O4 O 0.2051(2) 0.6475(3) 0.7067(2) 0.0208(11) Uani 1 1 d . . . . .
C52 C 0.2897(4) 0.6518(4) 0.6238(4) 0.0285(17) Uani 1 1 d . . . . .
N5 N 0.4902(3) 0.3541(4) 0.6745(3) 0.0369(17) Uani 1 1 d . . . . .
C5 C 0.0681(3) 0.4492(4) 0.7192(3) 0.0160(14) Uani 1 1 d . . . . .
N4 N 0.2828(3) 0.4908(3) 0.7014(2) 0.0174(12) Uani 1 1 d . . . . .
C6 C 0.0321(3) 0.4206(4) 0.6543(3) 0.0128(13) Uani 1 1 d . . . . .
O6 O -0.0122(3) 0.2925(3) 0.5153(2) 0.0233(11) Uani 1 1 d . . . . .
C19 C 0.3878(4) 0.4200(4) 0.6900(3) 0.0231(16) Uani 1 1 d . . . . .
C20 C 0.3098(3) 0.4443(4) 0.6657(3) 0.0169(15) Uani 1 1 d . . . . .
C37 C -0.0281(4) 0.3445(5) 0.2885(3) 0.0296(18) Uani 1 1 d . . . . .
H37 H -0.072180 0.312800 0.278191 0.035 Uiso 1 1 calc R . . . .
C61 C -0.0177(4) 0.2246(5) 0.4935(4) 0.033(2) Uani 1 1 d . . . . .
C18 C 0.4369(4) 0.4444(5) 0.7536(4) 0.0307(19) Uani 1 1 d . . . . .
H18 H 0.489397 0.429585 0.771818 0.037 Uiso 1 1 calc R . . . .
C9 C -0.0194(4) 0.3748(5) 0.7513(3) 0.0285(17) Uani 1 1 d . . . . .
C36 C 0.0049(4) 0.3819(4) 0.3487(3) 0.0211(16) Uani 1 1 d . . . . .
C23 C 0.3590(4) 0.3530(5) 0.5884(3) 0.0277(17) Uani 1 1 d . . . . .
H23 H 0.375164 0.322462 0.561173 0.033 Uiso 1 1 calc R . . . .
C3 C 0.0855(4) 0.4541(5) 0.8323(3) 0.0300(18) Uani 1 1 d . . . . .
H3 H 0.071306 0.439149 0.866446 0.036 Uiso 1 1 calc R . . . .
C21 C 0.2554(3) 0.4198(4) 0.6032(3) 0.0174(14) Uani 1 1 d . . . . .
C35 C 0.0758(4) 0.4204(4) 0.3644(3) 0.0216(16) Uani 1 1 d . . . . .
C4 C 0.0444(4) 0.4260(4) 0.7680(3) 0.0211(15) Uani 1 1 d . . . . .
C7 C -0.0311(4) 0.3725(4) 0.6392(3) 0.0210(15) Uani 1 1 d . . . . .
H7 H -0.058173 0.354529 0.595536 0.025 Uiso 1 1 calc R . . . .
C8 C -0.0555(4) 0.3498(4) 0.6879(3) 0.0268(17) Uani 1 1 d . . . . .
H8A H -0.098352 0.316077 0.676307 0.032 Uiso 1 1 calc R . . . .
C31 C 0.1768(4) 0.4887(4) 0.4421(3) 0.0256(17) Uani 1 1 d . . . . .
H31 H 0.201623 0.509153 0.485138 0.031 Uiso 1 1 calc R . . . .
C2 C 0.1461(4) 0.5031(5) 0.8447(3) 0.0336(19) Uani 1 1 d . . . . .
H2 H 0.175214 0.521861 0.887747 0.040 Uiso 1 1 calc R . . . .
C49 C 0.2907(5) 0.7409(5) 0.7811(4) 0.038(2) Uani 1 1 d . . . . .
C63 C 0.0979(4) 0.2259(4) 0.4707(3) 0.0300(19) Uani 1 1 d . . . . .
C38 C 0.0044(4) 0.3538(5) 0.2426(3) 0.034(2) Uani 1 1 d . . . . .
H38 H -0.020411 0.329564 0.201052 0.040 Uiso 1 1 calc R . . . .
C32 C 0.2108(4) 0.5010(6) 0.3982(4) 0.038(2) Uani 1 1 d . . . . .
H32 H 0.257089 0.529696 0.411165 0.046 Uiso 1 1 calc R . . . .
C39 C 0.0685(5) 0.3952(5) 0.2548(3) 0.037(2) Uani 1 1 d . . . . .
C50 C 0.2648(4) 0.6891(4) 0.7203(3) 0.0245(17) Uani 1 1 d . . . . .
N2 N -0.0391(3) 0.3529(5) 0.8033(3) 0.0408(18) Uani 1 1 d . . . . .
C1 C 0.1647(4) 0.5251(4) 0.7931(3) 0.0237(16) Uani 1 1 d . . . . .
H1 H 0.205701 0.560867 0.802260 0.028 Uiso 1 1 calc R . . . .
N8 N 0.0990(4) 0.4123(5) 0.2085(3) 0.052(2) Uani 1 1 d . . . . .
C22 C 0.2818(4) 0.3739(4) 0.5655(3) 0.0239(16) Uani 1 1 d . . . . .
H22 H 0.246652 0.356474 0.523590 0.029 Uiso 1 1 calc R . . . .
C34 C 0.1077(4) 0.4290(4) 0.3180(3) 0.0250(16) Uani 1 1 d . U . . .
C17 C 0.4095(4) 0.4886(5) 0.7886(4) 0.037(2) Uani 1 1 d . . . . .
H17 H 0.441987 0.503896 0.831946 0.044 Uiso 1 1 calc R . . . .
C26 C 0.6026(4) 0.3175(6) 0.6596(4) 0.047(2) Uani 1 1 d . U . . .
C25 C 0.5220(4) 0.3417(6) 0.6361(5) 0.049(3) Uani 1 1 d . . . . .
H25 H 0.492729 0.348189 0.590346 0.059 Uiso 1 1 calc R . . . .
C62 C 0.0330(5) 0.1909(5) 0.4702(4) 0.039(2) Uani 1 1 d . . . . .
H62 H 0.021556 0.139756 0.452731 0.047 Uiso 1 1 calc R . . . .
C33 C 0.1760(4) 0.4710(5) 0.3368(3) 0.036(2) Uani 1 1 d . . . . .
H33 H 0.198240 0.478560 0.306501 0.043 Uiso 1 1 calc R . . . .
C24 C 0.4125(4) 0.3755(5) 0.6494(3) 0.0268(17) Uani 1 1 d . . . . .
C51 C 0.3078(4) 0.6903(5) 0.6831(4) 0.0323(19) Uani 1 1 d . . . . .
H51 H 0.353698 0.720014 0.699825 0.039 Uiso 1 1 calc R . . . .
C47 C 0.2844(5) 0.8243(5) 0.7603(4) 0.043(2) Uani 1 1 d . . . . .
H47A H 0.314800 0.832823 0.735001 0.064 Uiso 1 1 calc GR . . . .
H47B H 0.303568 0.857789 0.799146 0.064 Uiso 1 1 calc GR . . . .
H47C H 0.230562 0.836892 0.733175 0.064 Uiso 1 1 calc GR . . . .
C60 C -0.0858(5) 0.1760(4) 0.4914(4) 0.039(2) Uani 1 1 d . . . . .
C53 C 0.3452(4) 0.6604(5) 0.5913(5) 0.046(2) Uani 1 1 d . . . . .
C27 C 0.6423(6) 0.2980(7) 0.7240(6) 0.068(3) Uani 1 1 d . U . . .
C65 C 0.1755(5) 0.2348(6) 0.4052(4) 0.055(3) Uani 1 1 d . . . . .
H65A H 0.129524 0.251228 0.367137 0.083 Uiso 1 1 calc GR . . . .
H65B H 0.209934 0.206954 0.390278 0.083 Uiso 1 1 calc GR . . . .
H65C H 0.201722 0.280662 0.430501 0.083 Uiso 1 1 calc GR . . . .
C64 C 0.1524(5) 0.1811(5) 0.4481(4) 0.040(2) Uani 1 1 d . . . . .
C10 C -0.0711(4) 0.2899(6) 0.8025(4) 0.046(2) Uani 1 1 d . . . . .
H10 H -0.083765 0.255915 0.766054 0.055 Uiso 1 1 calc R . . . .
N6 N 0.7539(6) 0.2671(8) 0.7026(6) 0.100(4) Uani 1 1 d . U . . .
C67 C 0.2235(5) 0.1601(6) 0.5098(5) 0.056(3) Uani 1 1 d . . . . .
H67A H 0.245676 0.207549 0.534710 0.084 Uiso 1 1 calc GR . . . .
H67B H 0.261306 0.134764 0.497438 0.084 Uiso 1 1 calc GR . . . .
H67C H 0.208968 0.124512 0.536901 0.084 Uiso 1 1 calc GR . . . .
C66 C 0.1165(7) 0.1092(6) 0.4088(6) 0.078(4) Uani 1 1 d . . . . .
H66A H 0.105156 0.071749 0.436541 0.117 Uiso 1 1 calc GR . . . .
H66B H 0.152089 0.085606 0.392853 0.117 Uiso 1 1 calc GR . . . .
H66C H 0.068898 0.123392 0.371468 0.117 Uiso 1 1 calc GR . . . .
C30 C 0.6359(6) 0.3054(8) 0.6168(6) 0.076(3) Uani 1 1 d . U . . .
H30 H 0.607792 0.314236 0.571271 0.092 Uiso 1 1 calc R . . . .
C54 C 0.3643(7) 0.7430(7) 0.5844(6) 0.091(3) Uani 1 1 d . . . . .
H54A H 0.317237 0.771689 0.558530 0.136 Uiso 1 1 calc GR . . . .
H54B H 0.398957 0.745028 0.562360 0.136 Uiso 1 1 calc GR . . . .
H54C H 0.389459 0.766761 0.627923 0.136 Uiso 1 1 calc GR . . . .
C40 C 0.0662(8) 0.4025(8) 0.1516(5) 0.082(4) Uani 1 1 d . . . . .
H40 H 0.016476 0.380105 0.135738 0.098 Uiso 1 1 calc R . . A .
C57 C -0.1244(7) 0.2152(8) 0.5311(6) 0.109(4) Uani 1 1 d . . . . .
H57A H -0.088592 0.216685 0.577431 0.164 Uiso 1 1 calc GR . . . .
H57B H -0.170179 0.185628 0.526220 0.164 Uiso 1 1 calc GR . . . .
H57C H -0.139196 0.268443 0.515140 0.164 Uiso 1 1 calc GR . . . .
C46 C 0.3746(7) 0.7237(7) 0.8262(6) 0.103(5) Uani 1 1 d . U . . .
H46A H 0.376829 0.682909 0.857439 0.154 Uiso 1 1 calc GR . . . .
H46B H 0.398958 0.771119 0.850098 0.154 Uiso 1 1 calc GR . . . .
H46C H 0.401586 0.706212 0.799927 0.154 Uiso 1 1 calc GR . . . .
C58 C -0.1447(6) 0.1720(9) 0.4224(6) 0.091(5) Uani 1 1 d . . . . .
H58A H -0.163028 0.224659 0.406801 0.136 Uiso 1 1 calc GR . . . .
H58B H -0.187863 0.139918 0.420473 0.136 Uiso 1 1 calc GR . . . .
H58C H -0.122042 0.148960 0.394641 0.136 Uiso 1 1 calc GR . . . .
C55 C 0.3268(7) 0.6112(8) 0.5368(6) 0.104(4) Uani 1 1 d . U . . .
H55A H 0.322271 0.557515 0.549544 0.156 Uiso 1 1 calc GR . . . .
H55B H 0.367404 0.614134 0.521104 0.156 Uiso 1 1 calc GR . . . .
H55C H 0.278086 0.627673 0.501925 0.156 Uiso 1 1 calc GR . . . .
C56 C 0.4251(7) 0.6267(9) 0.6430(7) 0.106(4) Uani 1 1 d . . . . .
H56A H 0.433502 0.643678 0.687201 0.159 Uiso 1 1 calc GR . . . .
H56B H 0.466724 0.646117 0.632554 0.159 Uiso 1 1 calc GR . . . .
H56C H 0.423993 0.569719 0.641109 0.159 Uiso 1 1 calc GR . . . .
C48 C 0.2416(7) 0.7311(7) 0.8190(5) 0.091(3) Uani 1 1 d . U . . .
H48A H 0.189401 0.749295 0.792224 0.137 Uiso 1 1 calc GR . . . .
H48B H 0.263471 0.761589 0.859468 0.137 Uiso 1 1 calc GR . . . .
H48C H 0.240108 0.675971 0.829725 0.137 Uiso 1 1 calc GR . . . .
C59 C -0.0621(9) 0.0939(8) 0.5174(9) 0.122(6) Uani 1 1 d . U . . .
H59A H -0.041750 0.066633 0.489707 0.183 Uiso 1 1 calc GR . . . .
H59B H -0.106691 0.065725 0.517026 0.183 Uiso 1 1 calc GR . . . .
H59C H -0.022453 0.096537 0.562381 0.183 Uiso 1 1 calc GR . . . .
C28 C 0.7174(7) 0.2728(9) 0.7440(7) 0.097(4) Uani 1 1 d . U . . .
H28 H 0.745154 0.258773 0.788575 0.116 Uiso 1 1 calc R . . . .
C15 C -0.1152(3) 0.1923(4) 0.8614(3) 0.080(3) Uani 1 1 d . U . . .
H15 H -0.123224 0.156230 0.827056 0.095 Uiso 1 1 calc R . . . .
C11 C -0.0896(4) 0.2672(4) 0.8579(3) 0.059(2) Uani 1 1 d G U . . .
C12 C -0.0778(5) 0.3199(4) 0.9082(4) 0.101(4) Uani 1 1 d G U . . .
H12 H -0.060406 0.371050 0.905848 0.121 Uiso 1 1 calc R . . . .
C13 C -0.0915(6) 0.2977(5) 0.9619(4) 0.135(5) Uani 1 1 d G U . . .
H13 H -0.083471 0.333690 0.996300 0.163 Uiso 1 1 calc R . . . .
N3 N -0.1170(6) 0.2228(6) 0.9654(4) 0.130(4) Uani 1 1 d G U . . .
C14 C -0.1289(4) 0.1701(4) 0.9151(4) 0.106(4) Uani 1 1 d G U . . .
H14 H -0.146290 0.118870 0.917510 0.127 Uiso 1 1 calc R . . . .
C29 C 0.7117(7) 0.2800(10) 0.6413(7) 0.095(4) Uani 1 1 d . U . . .
H29 H 0.733799 0.271558 0.611029 0.114 Uiso 1 1 calc R . . . .
H8 H 0.0902(16) 0.566(3) 0.5003(13) 0.04(2) Uiso 1 1 d D . . . .
C1AA C 0.1587(11) 0.4388(13) 0.1142(9) 0.138(2) Uani 1 1 d . U . B 1
H1AA H 0.194834 0.438920 0.158689 0.166 Uiso 1 1 calc R . . B 1
C4AA C 0.1862(12) 0.4593(12) 0.0649(9) 0.138(2) Uani 1 1 d . U . B 1
H4AA H 0.238863 0.473071 0.080764 0.166 Uiso 1 1 calc R . . B 1
C2AA C 0.0787(10) 0.4532(9) -0.0108(8) 0.138(2) Uani 1 1 d . U . B 1
H2AA H 0.047384 0.456368 -0.056475 0.166 Uiso 1 1 calc DR . . B 1
C3AA C 0.0416(11) 0.4395(9) 0.0353(8) 0.138(2) Uani 1 1 d . U . B 1
H3AA H -0.012301 0.441423 0.022054 0.166 Uiso 1 1 calc DR . . B 1
C0AA C 0.0968(9) 0.4225(11) 0.1035(6) 0.111(3) Uani 1 1 d . U . B 1
N5AA N 0.1526(8) 0.4608(9) 0.0098(6) 0.123(3) Uani 1 1 d . U . B 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
Ho1 Ho2 3.9164(4) 3_566 ?
Ho1 Ho2 3.6345(4) . ?
Ho1 O1 2.412(4) . ?
Ho1 O3 2.434(4) 3_566 ?
Ho1 O8 2.356(4) . ?
Ho1 O2 2.389(4) . ?
Ho1 O5 2.347(5) . ?
Ho1 N1 2.555(5) . ?
Ho1 O4 2.329(4) . ?
Ho1 N4 2.599(5) . ?
Ho2 Ho2 3.8785(6) 3_566 ?
Ho2 O1 2.416(4) . ?
Ho2 O7 2.315(5) . ?
Ho2 O3 2.412(4) . ?
Ho2 O8 2.444(4) . ?
Ho2 O8 2.358(4) 3_566 ?
Ho2 O2 2.424(4) . ?
Ho2 N7 2.561(6) . ?
Ho2 O6 2.363(5) . ?
O1 C6 1.330(8) . ?
C16 N4 1.314(8) . ?
C16 C17 1.410(10) . ?
O7 C63 1.276(9) . ?
O3 C36 1.327(8) . ?
O2 C21 1.326(7) . ?
O5 C52 1.272(8) . ?
N1 C5 1.381(8) . ?
N1 C1 1.316(8) . ?
N7 C35 1.373(8) . ?
N7 C31 1.321(9) . ?
O4 C50 1.276(8) . ?
C52 C51 1.396(11) . ?
C52 C53 1.525(12) . ?
N5 C25 1.265(12) . ?
N5 C24 1.405(9) . ?
C5 C6 1.415(9) . ?
C5 C4 1.408(9) . ?
N4 C20 1.376(9) . ?
C6 C7 1.387(9) . ?
O6 C61 1.253(9) . ?
C19 C20 1.426(9) . ?
C19 C18 1.408(10) . ?
C19 C24 1.413(10) . ?
C20 C21 1.420(8) . ?
C37 C36 1.388(9) . ?
C37 C38 1.416(11) . ?
C61 C62 1.404(12) . ?
C61 C60 1.534(11) . ?
C18 C17 1.346(12) . ?
C9 C4 1.424(10) . ?
C9 C8 1.368(10) . ?
C9 N2 1.420(9) . ?
C36 C35 1.417(10) . ?
C23 C22 1.397(9) . ?
C23 C24 1.383(9) . ?
C3 C4 1.411(9) . ?
C3 C2 1.366(11) . ?
C21 C22 1.397(10) . ?
C35 C34 1.418(10) . ?
C7 C8 1.411(10) . ?
C31 C32 1.405(10) . ?
C2 C1 1.397(10) . ?
C49 C50 1.529(10) . ?
C49 C47 1.495(12) . ?
C49 C46 1.533(14) . ?
C49 C48 1.518(15) . ?
C63 C62 1.379(12) . ?
C63 C64 1.544(11) . ?
C38 C39 1.348(12) . ?
C32 C33 1.359(11) . ?
C39 N8 1.418(11) . ?
C39 C34 1.424(10) . ?
C50 C51 1.394(11) . ?
N2 C10 1.241(12) . ?
N8 C40 1.179(12) . ?
C34 C33 1.399(11) . ?
C26 C25 1.471(10) . ?
C26 C27 1.369(14) . ?
C26 C30 1.371(14) . ?
C60 C57 1.531(16) . ?
C60 C58 1.493(13) . ?
C60 C59 1.522(15) . ?
C53 C54 1.490(14) . ?
C53 C55 1.406(15) . ?
C53 C56 1.598(15) . ?
C27 C28 1.387(16) . ?
C65 C64 1.526(14) . ?
C64 C67 1.529(11) . ?
C64 C66 1.508(13) . ?
C10 C11 1.482(10) . ?
N6 C28 1.379(18) . ?
N6 C29 1.293(16) . ?
C30 C29 1.393(15) . ?
C40 C0AA 1.468(17) . ?
C15 C11 1.3900 . ?
C15 C14 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C13 N3 1.3900 . ?
N3 C14 1.3900 . ?
C1AA C4AA 1.45(3) . ?
C1AA C0AA 1.14(2) . ?
C4AA N5AA 1.13(2) . ?
C2AA C3AA 1.50(3) . ?
C2AA N5AA 1.30(2) . ?
C3AA C0AA 1.48(2) . ?

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
Ho2 Ho1 Ho2 61.681(9) . 3_566 ?
O1 Ho1 Ho2 41.21(10) . . ?
O1 Ho1 Ho2 68.02(10) . 3_566 ?
O1 Ho1 O3 78.61(15) . 3_566 ?
O1 Ho1 N1 65.80(15) . . ?
O1 Ho1 N4 105.94(15) . . ?
O3 Ho1 Ho2 92.62(10) 3_566 . ?
O3 Ho1 Ho2 35.89(10) 3_566 3_566 ?
O3 Ho1 N1 82.97(15) 3_566 . ?
O3 Ho1 N4 158.26(15) 3_566 . ?
O8 Ho1 Ho2 33.85(10) . 3_566 ?
O8 Ho1 Ho2 41.69(10) . . ?
O8 Ho1 O1 71.48(14) . . ?
O8 Ho1 O3 69.41(14) . 3_566 ?
O8 Ho1 O2 70.41(14) . . ?
O8 Ho1 N1 132.73(15) . . ?
O8 Ho1 N4 132.32(15) . . ?
O2 Ho1 Ho2 41.33(9) . . ?
O2 Ho1 Ho2 100.18(9) . 3_566 ?
O2 Ho1 O1 67.71(15) . . ?
O2 Ho1 O3 133.78(13) . 3_566 ?
O2 Ho1 N1 109.14(16) . . ?
O2 Ho1 N4 65.38(15) . . ?
O5 Ho1 Ho2 102.25(10) . 3_566 ?
O5 Ho1 Ho2 102.39(11) . . ?
O5 Ho1 O1 143.29(15) . . ?
O5 Ho1 O3 115.00(16) . 3_566 ?
O5 Ho1 O8 81.56(14) . . ?
O5 Ho1 O2 80.18(16) . . ?
O5 Ho1 N1 145.70(15) . . ?
O5 Ho1 N4 74.37(16) . . ?
N1 Ho1 Ho2 105.80(11) . . ?
N1 Ho1 Ho2 108.09(11) . 3_566 ?
N1 Ho1 N4 79.84(17) . . ?
O4 Ho1 Ho2 174.98(11) . . ?
O4 Ho1 Ho2 115.27(11) . 3_566 ?
O4 Ho1 O1 142.64(15) . . ?
O4 Ho1 O3 85.88(15) . 3_566 ?
O4 Ho1 O8 133.51(15) . . ?
O4 Ho1 O2 139.54(15) . . ?
O4 Ho1 O5 74.01(16) . . ?
O4 Ho1 N1 78.79(16) . . ?
O4 Ho1 N4 77.83(16) . . ?
N4 Ho1 Ho2 104.77(12) . . ?
N4 Ho1 Ho2 165.44(12) . 3_566 ?
Ho1 Ho2 Ho1 118.320(9) . 3_566 ?
Ho1 Ho2 Ho2 62.738(9) . 3_566 ?
Ho2 Ho2 Ho1 55.582(8) 3_566 3_566 ?
O1 Ho2 Ho1 109.88(10) . 3_566 ?
O1 Ho2 Ho1 41.12(10) . . ?
O1 Ho2 Ho2 68.74(10) . 3_566 ?
O1 Ho2 O8 69.94(14) . . ?
O1 Ho2 O2 67.09(14) . . ?
O1 Ho2 N7 138.04(16) . . ?
O7 Ho2 Ho1 122.83(11) . . ?
O7 Ho2 Ho1 117.91(10) . 3_566 ?
O7 Ho2 Ho2 168.72(12) . 3_566 ?
O7 Ho2 O1 122.23(15) . . ?
O7 Ho2 O3 83.99(15) . . ?
O7 Ho2 O8 143.16(15) . 3_566 ?
O7 Ho2 O8 141.63(15) . . ?
O7 Ho2 O2 82.94(15) . . ?
O7 Ho2 N7 75.99(18) . . ?
O7 Ho2 O6 72.59(17) . . ?
O3 Ho2 Ho1 144.73(11) . . ?
O3 Ho2 Ho1 36.27(10) . 3_566 ?
O3 Ho2 Ho2 87.19(10) . 3_566 ?
O3 Ho2 O1 145.15(14) . . ?
O3 Ho2 O8 104.85(14) . . ?
O3 Ho2 O2 144.96(15) . . ?
O3 Ho2 N7 65.43(15) . . ?
O8 Ho2 Ho1 33.82(9) 3_566 3_566 ?
O8 Ho2 Ho1 84.54(8) . 3_566 ?
O8 Ho2 Ho1 39.89(9) . . ?
O8 Ho2 Ho1 92.39(10) 3_566 . ?
O8 Ho2 Ho2 35.40(9) . 3_566 ?
O8 Ho2 Ho2 36.88(10) 3_566 3_566 ?
O8 Ho2 O1 76.06(14) 3_566 . ?
O8 Ho2 O3 69.76(14) 3_566 . ?
O8 Ho2 O8 72.28(15) 3_566 . ?
O8 Ho2 O2 132.99(14) 3_566 . ?
O8 Ho2 N7 74.34(16) . . ?
O8 Ho2 N7 113.13(15) 3_566 . ?
O8 Ho2 O6 78.27(15) 3_566 . ?
O2 Ho2 Ho1 40.60(10) . . ?
O2 Ho2 Ho1 152.30(10) . 3_566 ?
O2 Ho2 Ho2 100.52(10) . 3_566 ?
O2 Ho2 O8 68.39(13) . . ?
O2 Ho2 N7 79.88(15) . . ?
N7 Ho2 Ho1 87.49(11) . 3_566 ?
N7 Ho2 Ho1 96.92(12) . . ?
N7 Ho2 Ho2 93.94(12) . 3_566 ?
O6 Ho2 Ho1 81.33(10) . 3_566 ?
O6 Ho2 Ho1 125.51(11) . . ?
O6 Ho2 Ho2 113.09(12) . 3_566 ?
O6 Ho2 O1 85.04(15) . . ?
O6 Ho2 O3 81.68(15) . . ?
O6 Ho2 O8 144.96(16) . . ?
O6 Ho2 O2 124.39(15) . . ?
O6 Ho2 N7 136.33(17) . . ?
Ho1 O1 Ho2 97.67(15) . . ?
C6 O1 Ho1 119.8(4) . . ?
C6 O1 Ho2 142.5(4) . . ?
N4 C16 C17 123.9(7) . . ?
C63 O7 Ho2 134.5(5) . . ?
Ho2 O3 Ho1 107.84(17) . 3_566 ?
C36 O3 Ho1 123.0(4) . 3_566 ?
C36 O3 Ho2 118.2(3) . . ?
Ho1 O8 Ho2 112.33(17) . 3_566 ?
Ho1 O8 Ho2 98.41(14) . . ?
Ho2 O8 Ho2 107.72(15) 3_566 . ?
Ho1 O2 Ho2 98.06(14) . . ?
C21 O2 Ho1 120.2(4) . . ?
C21 O2 Ho2 141.7(4) . . ?
C52 O5 Ho1 132.4(5) . . ?
C5 N1 Ho1 114.9(4) . . ?
C1 N1 Ho1 126.6(5) . . ?
C1 N1 C5 117.9(6) . . ?
C35 N7 Ho2 113.8(4) . . ?
C31 N7 Ho2 126.8(4) . . ?
C31 N7 C35 118.6(6) . . ?
C50 O4 Ho1 134.2(5) . . ?
O5 C52 C51 124.3(7) . . ?
O5 C52 C53 118.0(7) . . ?
C51 C52 C53 117.7(7) . . ?
C25 N5 C24 120.1(7) . . ?
N1 C5 C6 116.8(6) . . ?
N1 C5 C4 121.5(6) . . ?
C4 C5 C6 121.7(6) . . ?
C16 N4 Ho1 128.2(5) . . ?
C16 N4 C20 117.3(5) . . ?
C20 N4 Ho1 113.2(3) . . ?
O1 C6 C5 119.8(5) . . ?
O1 C6 C7 122.6(6) . . ?
C7 C6 C5 117.6(6) . . ?
C61 O6 Ho2 132.5(5) . . ?
C18 C19 C20 117.1(7) . . ?
C18 C19 C24 123.6(6) . . ?
C24 C19 C20 119.3(6) . . ?
N4 C20 C19 122.3(5) . . ?
N4 C20 C21 116.6(5) . . ?
C21 C20 C19 121.1(6) . . ?
C36 C37 C38 119.6(7) . . ?
O6 C61 C62 124.7(7) . . ?
O6 C61 C60 116.8(8) . . ?
C62 C61 C60 118.5(7) . . ?
C17 C18 C19 120.0(7) . . ?
C8 C9 C4 118.5(6) . . ?
C8 C9 N2 125.4(7) . . ?
N2 C9 C4 116.1(6) . . ?
O3 C36 C37 123.6(6) . . ?
O3 C36 C35 119.0(6) . . ?
C37 C36 C35 117.5(7) . . ?
C24 C23 C22 122.0(7) . . ?
C2 C3 C4 119.1(7) . . ?
O2 C21 C20 120.0(6) . . ?
O2 C21 C22 122.5(5) . . ?
C22 C21 C20 117.6(6) . . ?
N7 C35 C36 117.1(6) . . ?
N7 C35 C34 121.1(6) . . ?
C36 C35 C34 121.8(6) . . ?
C5 C4 C9 119.3(6) . . ?
C5 C4 C3 118.4(6) . . ?
C3 C4 C9 122.4(6) . . ?
C6 C7 C8 120.7(6) . . ?
C9 C8 C7 122.2(6) . . ?
N7 C31 C32 123.3(7) . . ?
C3 C2 C1 119.1(6) . . ?
C50 C49 C46 109.9(8) . . ?
C47 C49 C50 109.0(6) . . ?
C47 C49 C46 108.5(8) . . ?
C47 C49 C48 107.0(8) . . ?
C48 C49 C50 112.9(7) . . ?
C48 C49 C46 109.4(9) . . ?
O7 C63 C62 123.3(7) . . ?
O7 C63 C64 115.9(7) . . ?
C62 C63 C64 120.8(7) . . ?
C39 C38 C37 123.5(7) . . ?
C33 C32 C31 118.6(7) . . ?
C38 C39 N8 125.4(7) . . ?
C38 C39 C34 118.4(7) . . ?
N8 C39 C34 116.0(7) . . ?
O4 C50 C49 117.7(7) . . ?
O4 C50 C51 124.1(6) . . ?
C51 C50 C49 118.2(7) . . ?
C10 N2 C9 121.2(8) . . ?
N1 C1 C2 124.0(7) . . ?
C40 N8 C39 124.6(10) . . ?
C23 C22 C21 121.2(6) . . ?
C35 C34 C39 118.7(7) . . ?
C33 C34 C35 117.9(6) . . ?
C33 C34 C39 123.4(7) . . ?
C18 C17 C16 119.3(7) . . ?
C27 C26 C25 119.3(9) . . ?
C27 C26 C30 119.1(9) . . ?
C30 C26 C25 121.2(8) . . ?
N5 C25 C26 122.4(8) . . ?
C63 C62 C61 125.4(7) . . ?
C32 C33 C34 120.4(7) . . ?
N5 C24 C19 117.7(6) . . ?
C23 C24 N5 123.5(7) . . ?
C23 C24 C19 118.8(6) . . ?
C50 C51 C52 126.1(7) . . ?
C57 C60 C61 110.8(7) . . ?
C58 C60 C61 109.0(8) . . ?
C58 C60 C57 106.5(9) . . ?
C58 C60 C59 109.5(10) . . ?
C59 C60 C61 112.1(9) . . ?
C59 C60 C57 108.9(11) . . ?
C52 C53 C56 105.4(8) . . ?
C54 C53 C52 113.1(8) . . ?
C54 C53 C56 102.5(8) . . ?
C55 C53 C52 112.6(8) . . ?
C55 C53 C54 117.8(10) . . ?
C55 C53 C56 103.4(10) . . ?
C26 C27 C28 117.7(11) . . ?
C65 C64 C63 108.6(6) . . ?
C65 C64 C67 109.4(8) . . ?
C67 C64 C63 106.8(7) . . ?
C66 C64 C63 113.2(8) . . ?
C66 C64 C65 107.9(8) . . ?
C66 C64 C67 110.9(8) . . ?
N2 C10 C11 120.4(9) . . ?
C29 N6 C28 115.8(11) . . ?
C26 C30 C29 119.0(11) . . ?
N8 C40 C0AA 124.6(13) . . ?
N6 C28 C27 123.7(13) . . ?
C11 C15 C14 120.0 . . ?
C15 C11 C10 120.2(6) . . ?
C12 C11 C10 119.7(6) . . ?
C12 C11 C15 120.0 . . ?
C11 C12 C13 120.0 . . ?
C12 C13 N3 120.0 . . ?
C14 N3 C13 120.0 . . ?
N3 C14 C15 120.0 . . ?
N6 C29 C30 124.3(12) . . ?
C0AA C1AA C4AA 124.9(18) . . ?
N5AA C4AA C1AA 128(2) . . ?
N5AA C2AA C3AA 121.9(16) . . ?
C0AA C3AA C2AA 113.8(15) . . ?
C40 C0AA C3AA 118.3(14) . . ?
C1AA C0AA C40 126.8(15) . . ?
C1AA C0AA C3AA 113.8(16) . . ?
C4AA N5AA C2AA 115.4(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 344 17 ' '
2 0.143 0.031 0.585 21 1 ' '
3 0.857 -0.031 0.415 21 1 ' '
4 0.500 0.500 0.500 344 17 ' '
5 0.643 0.469 0.085 21 1 ' '
6 0.357 0.531 0.914 21 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

#===END


####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1830534'
_audit_update_record             
;
2018-03-17 deposited with the CCDC.
2018-06-05 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C134 H144 N18 O19 Tb4'
_chemical_formula_weight         2946.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   18.975(3)
_cell_length_b                   17.373(2)
_cell_length_c                   22.320(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.548(4)
_cell_angle_gamma                90.00
_cell_volume                     6692.8(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    19500
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2972
_exptl_absorpt_coefficient_mu    2.158
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6722
_exptl_absorpt_correction_T_max  0.7521
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            57351
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         25.02
_reflns_number_total             11804
_reflns_number_gt                10703
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0532P)²+28.7821P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11804
_refine_ls_number_parameters     892
_refine_ls_number_restraints     714
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.1025
_refine_ls_wR_factor_gt          0.1001
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.648733(8) 0.048300(8) 0.632104(6) 0.01709(4) Uani 1 1 d . . .
Tb2 Tb 0.444931(8) 0.094599(8) 0.494639(6) 0.01736(4) Uani 1 1 d . . .
O1 O 0.68372(12) -0.05815(13) 0.58294(10) 0.0235(5) Uani 1 1 d . . .
O2 O 0.56090(12) -0.05710(12) 0.61154(10) 0.0211(5) Uani 1 1 d . . .
O3 O 0.52786(12) 0.11386(13) 0.60859(10) 0.0238(5) Uani 1 1 d . . .
O4 O 0.73208(13) 0.11104(14) 0.59484(11) 0.0273(6) Uani 1 1 d . . .
O5 O 0.70463(13) 0.14730(13) 0.70611(10) 0.0264(6) Uani 1 1 d . . .
O6 O 0.51354(13) 0.20253(13) 0.48401(11) 0.0282(6) Uani 1 1 d . . .
O7 O 0.38259(13) 0.20202(13) 0.50870(11) 0.0295(6) Uani 1 1 d . . .
O8 O 0.56861(11) 0.04393(12) 0.51948(9) 0.0184(5) Uani 1 1 d . . .
H8A H 0.5935 0.0676 0.4922 0.022 Uiso 1 1 calc R . .
N1 N 0.78590(15) -0.00702(16) 0.70158(12) 0.0240(7) Uani 1 1 d . . .
N2 N 0.99365(17) -0.1457(2) 0.67553(17) 0.0442(9) Uani 1 1 d . A .
N4 N 0.63193(14) 0.00195(16) 0.73366(12) 0.0231(6) Uani 1 1 d . . .
N5 N 0.46294(18) -0.1416(2) 0.80580(15) 0.0458(9) Uani 1 1 d . B .
N7 N 0.38708(15) 0.04922(16) 0.57321(12) 0.0247(7) Uani 1 1 d . . .
N8 N 0.4022(2) 0.0843(3) 0.79304(17) 0.0672(13) Uani 1 1 d . C .
C1 C 0.81233(18) -0.05460(19) 0.66606(15) 0.0235(8) Uani 1 1 d . . .
C2 C 0.75711(18) -0.0793(2) 0.60276(15) 0.0241(8) Uani 1 1 d . . .
C3 C 0.78367(19) -0.1253(2) 0.56627(16) 0.0314(9) Uani 1 1 d . . .
H3 H 0.7480 -0.1426 0.5242 0.038 Uiso 1 1 calc R . .
C4 C 0.8604(2) -0.1471(2) 0.58879(17) 0.0349(9) Uani 1 1 d . . .
H4 H 0.8762 -0.1780 0.5615 0.042 Uiso 1 1 calc R . .
C5 C 0.91504(19) -0.1249(2) 0.65054(17) 0.0330(9) Uani 1 1 d . . .
C6 C 0.89049(19) -0.0786(2) 0.69048(17) 0.0299(9) Uani 1 1 d . . .
C7 C 0.9401(2) -0.0539(2) 0.75430(18) 0.0380(10) Uani 1 1 d . . .
H7 H 0.9930 -0.0692 0.7729 0.046 Uiso 1 1 calc R . .
C8 C 0.9129(2) -0.0083(2) 0.78933(18) 0.0397(11) Uani 1 1 d . . .
H8B H 0.9459 0.0076 0.8327 0.048 Uiso 1 1 calc R . .
C9 C 0.8357(2) 0.0145(2) 0.76049(17) 0.0326(9) Uani 1 1 d . . .
H9 H 0.8178 0.0478 0.7849 0.039 Uiso 1 1 calc R . .
C10 C 1.02307(19) -0.1679(3) 0.6392(2) 0.0618(15) Uani 1 1 d D . .
C11 C 1.10773(13) -0.1850(2) 0.66177(16) 0.0565(17) Uani 0.50 1 d PGDU A 1
C12 C 1.1326(2) -0.2176(3) 0.61706(16) 0.0808(19) Uani 0.50 1 d PGU A 1
C13 C 1.2114(2) -0.2267(3) 0.6339(2) 0.087(2) Uani 0.50 1 d PGU A 1
N3 N 1.26522(14) -0.2032(4) 0.6955(3) 0.097(2) Uani 0.50 1 d PGU A 1
C14 C 1.24031(17) -0.1706(4) 0.7402(2) 0.099(2) Uani 0.50 1 d PGU A 1
C15 C 1.16156(19) -0.1615(3) 0.72333(18) 0.083(2) Uani 0.50 1 d PGU A 1
C11' C 1.10354(13) -0.1963(2) 0.66154(16) 0.0547(17) Uani 0.50 1 d PGDU A 2
C12' C 1.14096(19) -0.1982(3) 0.61963(16) 0.0718(18) Uani 0.50 1 d PGU A 2
C13' C 1.2162(2) -0.2263(3) 0.6421(2) 0.0809(19) Uani 0.50 1 d PGU A 2
N3' N 1.2540(2) -0.2525(3) 0.7065(3) 0.0791(18) Uani 0.50 1 d PGU A 2
C14' C 1.2166(2) -0.2506(4) 0.7485(2) 0.071(2) Uani 0.50 1 d PGU A 2
C15' C 1.1413(2) -0.2226(3) 0.72595(17) 0.0541(18) Uani 0.50 1 d PGU A 2
C16 C 0.57157(18) -0.04767(19) 0.72084(15) 0.0228(8) Uani 1 1 d . . .
C17 C 0.53336(17) -0.07674(18) 0.65498(14) 0.0211(7) Uani 1 1 d . . .
C18 C 0.47017(19) -0.1241(2) 0.64090(16) 0.0280(8) Uani 1 1 d . . .
H18 H 0.4428 -0.1426 0.5972 0.034 Uiso 1 1 calc R . .
C19 C 0.4453(2) -0.1457(2) 0.68957(17) 0.0328(9) Uani 1 1 d . . .
H19 H 0.4012 -0.1781 0.6780 0.039 Uiso 1 1 calc R . .
C20 C 0.4833(2) -0.1211(2) 0.75388(16) 0.0334(9) Uani 1 1 d . . .
C21 C 0.5473(2) -0.0710(2) 0.77013(16) 0.0306(9) Uani 1 1 d . . .
C22 C 0.5906(2) -0.0435(2) 0.83466(16) 0.0367(10) Uani 1 1 d . . .
H22 H 0.5772 -0.0587 0.8695 0.044 Uiso 1 1 calc R . .
C23 C 0.6515(2) 0.0049(3) 0.84700(16) 0.0401(10) Uani 1 1 d . . .
H23 H 0.6812 0.0233 0.8903 0.048 Uiso 1 1 calc R . .
C24 C 0.6694(2) 0.0272(2) 0.79454(16) 0.0312(9) Uani 1 1 d . . .
H24 H 0.7109 0.0623 0.8033 0.037 Uiso 1 1 calc R . .
C25 C 0.4290(2) -0.2041(3) 0.80490(17) 0.0534(12) Uani 1 1 d D . .
C26 C 0.40872(16) -0.2360(2) 0.85658(14) 0.0530(17) Uani 0.50 1 d PGDU B 1
C27 C 0.3666(2) -0.3032(2) 0.8508(2) 0.072(2) Uani 0.50 1 d PGU B 1
C28 C 0.3515(3) -0.3286(3) 0.9033(3) 0.081(2) Uani 0.50 1 d PGU B 1
N6 N 0.3785(3) -0.2868(4) 0.9617(2) 0.0783(19) Uani 0.50 1 d PGU B 1
C29 C 0.4207(3) -0.2196(3) 0.96751(15) 0.0716(17) Uani 0.50 1 d PGU B 1
C30 C 0.4358(2) -0.1942(2) 0.91494(16) 0.0631(17) Uani 0.50 1 d PGU B 1
C26' C 0.41209(17) -0.2121(2) 0.86640(14) 0.0553(18) Uani 0.50 1 d PGDU B 2
C27' C 0.3929(2) -0.2866(2) 0.87678(18) 0.0581(17) Uani 0.50 1 d PGU B 2
C28' C 0.3825(3) -0.3040(3) 0.9334(2) 0.0683(18) Uani 0.50 1 d PGU B 2
N6' N 0.3914(3) -0.2469(4) 0.97960(18) 0.0754(18) Uani 0.50 1 d PGU B 2
C29' C 0.4106(3) -0.1724(3) 0.9692(2) 0.076(2) Uani 0.50 1 d PGU B 2
C30' C 0.4210(3) -0.1550(2) 0.9126(2) 0.0697(19) Uani 0.50 1 d PGU B 2
C31 C 0.42376(19) 0.0784(2) 0.63573(15) 0.0265(8) Uani 1 1 d . . .
C32 C 0.49564(19) 0.1164(2) 0.65149(15) 0.0268(8) Uani 1 1 d . . .
C33 C 0.5295(2) 0.1528(2) 0.71221(17) 0.0367(10) Uani 1 1 d . . .
H33 H 0.5743 0.1837 0.7223 0.044 Uiso 1 1 calc R . .
C34 C 0.4983(2) 0.1447(3) 0.75899(17) 0.0455(11) Uani 1 1 d . . .
H34 H 0.5233 0.1697 0.8004 0.055 Uiso 1 1 calc R . .
C35 C 0.4329(2) 0.1018(3) 0.74698(18) 0.0468(12) Uani 1 1 d . . .
C36 C 0.3925(2) 0.0697(3) 0.68312(16) 0.0372(10) Uani 1 1 d . . .
C37 C 0.3225(2) 0.0282(3) 0.66400(18) 0.0466(11) Uani 1 1 d . . .
H37 H 0.2998 0.0208 0.6944 0.056 Uiso 1 1 calc R . .
C38 C 0.2875(2) -0.0011(3) 0.60190(18) 0.0430(11) Uani 1 1 d . . .
H38 H 0.2406 -0.0295 0.5887 0.052 Uiso 1 1 calc R . .
C39 C 0.32153(19) 0.0111(2) 0.55782(16) 0.0323(9) Uani 1 1 d . . .
H39 H 0.2962 -0.0090 0.5145 0.039 Uiso 1 1 calc R . .
C41 C 0.3880(2) 0.0726(2) 0.89177(13) 0.0670(19) Uani 0.50 1 d PGDU C 1
C42 C 0.3528(3) 0.0007(2) 0.88017(19) 0.0720(19) Uani 0.50 1 d PGU C 1
C43 C 0.3210(3) -0.0274(3) 0.9218(3) 0.076(2) Uani 0.50 1 d PGU C 1
N9 N 0.3244(3) 0.0165(4) 0.9750(3) 0.0805(19) Uani 0.50 1 d PGU C 1
C44 C 0.3596(3) 0.0884(3) 0.9866(2) 0.0754(19) Uani 0.50 1 d PGU C 1
C45 C 0.3915(3) 0.1165(2) 0.94499(18) 0.075(2) Uani 0.50 1 d PGU C 1
C41' C 0.4123(2) 0.0689(2) 0.90399(14) 0.0690(18) Uani 0.50 1 d PGDU C 2
C42' C 0.33343(19) 0.0712(3) 0.88842(16) 0.0720(18) Uani 0.50 1 d PGU C 2
C43' C 0.3066(2) 0.0528(3) 0.9359(2) 0.0783(19) Uani 0.50 1 d PGU C 2
N9' N 0.3587(3) 0.0320(4) 0.9989(2) 0.0751(18) Uani 0.50 1 d PGU C 2
C44' C 0.4376(3) 0.0296(4) 1.01451(15) 0.075(2) Uani 0.50 1 d PGU C 2
C45' C 0.4644(2) 0.0481(3) 0.96704(17) 0.069(2) Uani 0.50 1 d PGU C 2
C46 C 0.8506(2) 0.1604(3) 0.5938(2) 0.0478(11) Uani 1 1 d . . .
C47 C 0.9307(3) 0.1309(4) 0.6454(3) 0.0725(17) Uani 1 1 d . . .
H47A H 0.9261 0.0767 0.6556 0.109 Uiso 1 1 calc R . .
H47B H 0.9467 0.1616 0.6858 0.109 Uiso 1 1 calc R . .
H47C H 0.9695 0.1358 0.6273 0.109 Uiso 1 1 calc R . .
C48 C 0.8272(3) 0.1136(4) 0.5335(3) 0.0904(17) Uani 1 1 d . . .
H48A H 0.7768 0.1315 0.5009 0.136 Uiso 1 1 calc R . .
H48B H 0.8232 0.0595 0.5441 0.136 Uiso 1 1 calc R . .
H48C H 0.8660 0.1187 0.5154 0.136 Uiso 1 1 calc R . .
C49 C 0.8617(3) 0.2440(3) 0.5804(3) 0.0676(15) Uani 1 1 d . . .
H49A H 0.8991 0.2475 0.5607 0.101 Uiso 1 1 calc R . .
H49B H 0.8811 0.2729 0.6218 0.101 Uiso 1 1 calc R . .
H49C H 0.8120 0.2657 0.5500 0.101 Uiso 1 1 calc R . .
C50 C 0.79172(19) 0.1530(2) 0.62444(18) 0.0321(9) Uani 1 1 d . . .
C51 C 0.8079(2) 0.1916(2) 0.68305(18) 0.0361(10) Uani 1 1 d . . .
H51 H 0.8536 0.2221 0.6999 0.043 Uiso 1 1 calc R . .
C52 C 0.7638(2) 0.1901(2) 0.71971(16) 0.0303(9) Uani 1 1 d . . .
C40 C 0.4338(3) 0.0953(4) 0.8508(2) 0.091(2) Uani 1 1 d D . .
C53 C 0.7876(3) 0.2434(2) 0.78058(18) 0.0425(11) Uani 1 1 d . . .
C54 C 0.8701(4) 0.2240(4) 0.8284(3) 0.134(3) Uani 1 1 d . . .
H54A H 0.9046 0.2288 0.8060 0.201 Uiso 1 1 calc R . .
H54B H 0.8720 0.1711 0.8444 0.201 Uiso 1 1 calc R . .
H54C H 0.8869 0.2596 0.8658 0.201 Uiso 1 1 calc R . .
C55 C 0.7836(3) 0.3259(2) 0.7588(2) 0.0500(11) Uani 1 1 d . . .
H55A H 0.8008 0.3597 0.7975 0.075 Uiso 1 1 calc R . .
H55B H 0.7301 0.3387 0.7291 0.075 Uiso 1 1 calc R . .
H55C H 0.8172 0.3331 0.7358 0.075 Uiso 1 1 calc R . .
C56 C 0.7292(3) 0.2378(3) 0.8122(2) 0.0865(16) Uani 1 1 d U . .
H56A H 0.7438 0.2742 0.8489 0.130 Uiso 1 1 calc R . .
H56B H 0.7295 0.1853 0.8285 0.130 Uiso 1 1 calc R . .
H56C H 0.6771 0.2502 0.7792 0.130 Uiso 1 1 calc R . .
C57 C 0.5883(3) 0.3200(2) 0.5051(2) 0.0475(12) Uani 1 1 d . . .
C58 C 0.6313(3) 0.2780(3) 0.4696(3) 0.0648(15) Uani 1 1 d . . .
H58A H 0.5956 0.2686 0.4236 0.097 Uiso 1 1 calc R . .
H58B H 0.6512 0.2287 0.4916 0.097 Uiso 1 1 calc R . .
H58C H 0.6746 0.3098 0.4710 0.097 Uiso 1 1 calc R . .
C59 C 0.6463(3) 0.3306(4) 0.5768(3) 0.0737(18) Uani 1 1 d . . .
H59A H 0.6904 0.3611 0.5783 0.111 Uiso 1 1 calc R . .
H59B H 0.6644 0.2801 0.5968 0.111 Uiso 1 1 calc R . .
H59C H 0.6210 0.3574 0.6011 0.111 Uiso 1 1 calc R . .
C60 C 0.5597(4) 0.3974(3) 0.4725(4) 0.092(2) Uani 1 1 d . . .
H60A H 0.5359 0.4259 0.4972 0.138 Uiso 1 1 calc R . .
H60B H 0.5213 0.3894 0.4272 0.138 Uiso 1 1 calc R . .
H60C H 0.6034 0.4270 0.4719 0.138 Uiso 1 1 calc R . .
C61 C 0.5198(2) 0.2710(2) 0.50506(17) 0.0350(10) Uani 1 1 d . . .
C62 C 0.4693(2) 0.3050(2) 0.5283(2) 0.0432(11) Uani 1 1 d . . .
H62 H 0.4810 0.3557 0.5455 0.052 Uiso 1 1 calc R . .
C63 C 0.4039(2) 0.2707(2) 0.52838(17) 0.0369(10) Uani 1 1 d . . .
C64 C 0.3483(2) 0.3149(2) 0.5502(2) 0.0469(12) Uani 1 1 d . . .
C65 C 0.2756(3) 0.3338(3) 0.4881(2) 0.0571(13) Uani 1 1 d . . .
H65A H 0.2515 0.2860 0.4657 0.086 Uiso 1 1 calc R . .
H65B H 0.2899 0.3655 0.4585 0.086 Uiso 1 1 calc R . .
H65C H 0.2389 0.3622 0.5003 0.086 Uiso 1 1 calc R . .
C66 C 0.3262(3) 0.2639(3) 0.5955(2) 0.0653(14) Uani 1 1 d . . .
H66A H 0.3021 0.2164 0.5722 0.098 Uiso 1 1 calc R . .
H66B H 0.2895 0.2914 0.6083 0.098 Uiso 1 1 calc R . .
H66C H 0.3728 0.2510 0.6349 0.098 Uiso 1 1 calc R . .
C67 C 0.3840(4) 0.3898(3) 0.5870(3) 0.096(2) Uani 1 1 d . . .
H67A H 0.3507 0.4109 0.6068 0.145 Uiso 1 1 calc R . .
H67B H 0.3886 0.4272 0.5560 0.145 Uiso 1 1 calc R . .
H67C H 0.4355 0.3789 0.6216 0.145 Uiso 1 1 calc R . .
O9 O 0.4448(5) 0.4940(5) 0.9379(4) 0.091(3) Uani 0.50 1 d PU D 1
O9' O 0.5000 0.5000 1.0000 0.132(5) Uani 0.50 2 d SPU E 2
O10 O 0.1171(5) 0.0853(5) 0.8026(4) 0.092(2) Uani 0.50 1 d PU F 3
O10' O 0.1532(9) 0.0056(9) 0.7453(7) 0.078(4) Uani 0.25 1 d PU G 4


_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 O5 2.314(2) . ?
Tb1 O8 2.3367(19) . ?
Tb1 O4 2.340(2) . ?
Tb1 O1 2.381(2) . ?
Tb1 O2 2.389(2) . ?
Tb1 O3 2.415(2) . ?
Tb1 N4 2.547(3) . ?
Tb1 N1 2.598(3) . ?
Tb1 Tb2 3.6258(4) 3_656 ?
Tb1 Tb2 3.8932(5) . ?
Tb2 O7 2.300(2) . ?
Tb2 O8 2.347(2) . ?
Tb2 O6 2.350(2) . ?
Tb2 O3 2.3941(19) . ?
Tb2 O2 2.416(2) 3_656 ?
Tb2 O1 2.418(2) 3_656 ?
Tb2 O8 2.427(2) 3_656 ?
Tb2 N7 2.550(3) . ?
Tb2 Tb1 3.6259(4) 3_656 ?
Tb2 Tb2 3.8488(5) 3_656 ?
O1 C2 1.326(4) . ?
O1 Tb2 2.418(2) 3_656 ?
O2 C17 1.323(4) . ?
O2 Tb2 2.416(2) 3_656 ?
O3 C32 1.334(4) . ?
O4 C50 1.276(4) . ?
O5 C52 1.273(4) . ?
O6 C61 1.267(4) . ?
O7 C63 1.278(4) . ?
O8 Tb2 2.427(2) 3_656 ?
O8 H8A 1.0000 . ?
N1 C9 1.315(4) . ?
N1 C1 1.376(5) . ?
N2 C10 1.223(6) . ?
N2 C5 1.405(5) . ?
N4 C24 1.320(4) . ?
N4 C16 1.366(4) . ?
N5 C25 1.257(6) . ?
N5 C20 1.412(5) . ?
N7 C39 1.322(5) . ?
N7 C31 1.372(4) . ?
N8 C40 1.190(5) . ?
N8 C35 1.409(6) . ?
C1 C6 1.414(5) . ?
C1 C2 1.431(4) . ?
C2 C3 1.377(5) . ?
C3 C4 1.381(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.415(6) . ?
C6 C7 1.409(5) . ?
C7 C8 1.357(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(5) . ?
C8 H8B 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11' 1.480(4) . ?
C10 C11 1.500(4) . ?
C11 C12 1.3900 . ?
C11 C15 1.3900 . ?
C12 C13 1.3900 . ?
C13 N3 1.3900 . ?
N3 C14 1.3900 . ?
C14 C15 1.3900 . ?
C11' C12' 1.3900 . ?
C11' C15' 1.3900 . ?
C12' C13' 1.3900 . ?
C13' N3' 1.3900 . ?
N3' C14' 1.3900 . ?
C14' C15' 1.3900 . ?
C16 C21 1.417(5) . ?
C16 C17 1.434(4) . ?
C17 C18 1.379(5) . ?
C18 C19 1.403(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.413(5) . ?
C21 C22 1.412(5) . ?
C22 C23 1.362(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.403(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.468(4) . ?
C25 C26' 1.540(4) . ?
C26 C27 1.3900 . ?
C26 C30 1.3900 . ?
C27 C28 1.3900 . ?
C28 N6 1.3900 . ?
N6 C29 1.3900 . ?
C29 C30 1.3900 . ?
C26' C27' 1.3900 . ?
C26' C30' 1.3900 . ?
C27' C28' 1.3899 . ?
C28' N6' 1.3900 . ?
N6' C29' 1.3900 . ?
C29' C30' 1.3900 . ?
C31 C36 1.420(5) . ?
C31 C32 1.421(5) . ?
C32 C33 1.388(5) . ?
C33 C34 1.404(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.377(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.422(5) . ?
C36 C37 1.413(6) . ?
C37 C38 1.362(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.400(6) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C41 C42 1.3900 . ?
C41 C45 1.3900 . ?
C41 C40 1.550(5) . ?
C42 C43 1.3900 . ?
C43 N9 1.3900 . ?
N9 C44 1.3900 . ?
C44 C45 1.3900 . ?
C41' C42' 1.3900 . ?
C41' C45' 1.3901 . ?
C41' C40 1.478(5) . ?
C42' C43' 1.3900 . ?
C43' N9' 1.3900 . ?
N9' C44' 1.3900 . ?
C44' C45' 1.3900 . ?
C46 C48 1.475(7) . ?
C46 C49 1.515(7) . ?
C46 C50 1.539(6) . ?
C46 C47 1.564(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.386(5) . ?
C51 C52 1.393(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.548(5) . ?
C53 C55 1.507(6) . ?
C53 C54 1.522(7) . ?
C53 C56 1.545(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C60 1.518(7) . ?
C57 C59 1.530(6) . ?
C57 C58 1.538(8) . ?
C57 C61 1.555(6) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.396(6) . ?
C62 C63 1.377(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.539(6) . ?
C64 C66 1.529(7) . ?
C64 C65 1.530(5) . ?
C64 C67 1.537(6) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?

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
O5 Tb1 O8 133.82(7) . . ?
O5 Tb1 O4 74.37(8) . . ?
O8 Tb1 O4 82.33(7) . . ?
O5 Tb1 O1 140.65(8) . . ?
O8 Tb1 O1 70.15(7) . . ?
O4 Tb1 O1 80.73(8) . . ?
O5 Tb1 O2 141.54(8) . . ?
O8 Tb1 O2 71.23(7) . . ?
O4 Tb1 O2 144.05(8) . . ?
O1 Tb1 O2 67.79(8) . . ?
O5 Tb1 O3 85.23(8) . . ?
O8 Tb1 O3 69.32(7) . . ?
O4 Tb1 O3 115.10(8) . . ?
O1 Tb1 O3 133.44(7) . . ?
O2 Tb1 O3 78.22(8) . . ?
O5 Tb1 N4 77.85(8) . . ?
O8 Tb1 N4 132.92(8) . . ?
O4 Tb1 N4 144.74(7) . . ?
O1 Tb1 N4 109.06(8) . . ?
O2 Tb1 N4 66.00(8) . . ?
O3 Tb1 N4 83.33(8) . . ?
O5 Tb1 N1 78.49(8) . . ?
O8 Tb1 N1 132.29(8) . . ?
O4 Tb1 N1 74.15(8) . . ?
O1 Tb1 N1 65.53(8) . . ?
O2 Tb1 N1 106.09(8) . . ?
O3 Tb1 N1 158.38(8) . . ?
N4 Tb1 N1 79.43(9) . . ?
O5 Tb1 Tb2 175.17(5) . 3_656 ?
O8 Tb1 Tb2 41.37(5) . 3_656 ?
O4 Tb1 Tb2 103.07(6) . 3_656 ?
O1 Tb1 Tb2 41.31(5) . 3_656 ?
O2 Tb1 Tb2 41.28(5) . 3_656 ?
O3 Tb1 Tb2 92.29(5) . 3_656 ?
N4 Tb1 Tb2 106.01(6) . 3_656 ?
N1 Tb1 Tb2 104.90(6) . 3_656 ?
O5 Tb1 Tb2 114.81(5) . . ?
O8 Tb1 Tb2 33.86(5) . . ?
O4 Tb1 Tb2 102.73(5) . . ?
O1 Tb1 Tb2 99.97(5) . . ?
O2 Tb1 Tb2 67.77(5) . . ?
O3 Tb1 Tb2 35.77(5) . . ?
N4 Tb1 Tb2 108.42(6) . . ?
N1 Tb1 Tb2 165.39(6) . . ?
Tb2 Tb1 Tb2 61.456(7) 3_656 . ?
O7 Tb2 O8 142.43(8) . . ?
O7 Tb2 O6 72.80(9) . . ?
O8 Tb2 O6 77.39(8) . . ?
O7 Tb2 O3 83.68(8) . . ?
O8 Tb2 O3 69.51(7) . . ?
O6 Tb2 O3 81.29(8) . . ?
O7 Tb2 O2 122.43(8) . 3_656 ?
O8 Tb2 O2 76.37(7) . 3_656 ?
O6 Tb2 O2 85.27(8) . 3_656 ?
O3 Tb2 O2 145.28(8) . 3_656 ?
O7 Tb2 O1 83.50(8) . 3_656 ?
O8 Tb2 O1 133.15(7) . 3_656 ?
O6 Tb2 O1 124.99(7) . 3_656 ?
O3 Tb2 O1 145.07(8) . 3_656 ?
O2 Tb2 O1 66.78(8) 3_656 3_656 ?
O7 Tb2 O8 142.16(8) . 3_656 ?
O8 Tb2 O8 72.56(8) . 3_656 ?
O6 Tb2 O8 144.22(8) . 3_656 ?
O3 Tb2 O8 105.30(7) . 3_656 ?
O2 Tb2 O8 69.26(7) 3_656 3_656 ?
O1 Tb2 O8 68.06(7) 3_656 3_656 ?
O7 Tb2 N7 76.36(9) . . ?
O8 Tb2 N7 113.29(8) . . ?
O6 Tb2 N7 136.96(9) . . ?
O3 Tb2 N7 66.00(8) . . ?
O2 Tb2 N7 137.23(8) 3_656 . ?
O1 Tb2 N7 79.43(8) 3_656 . ?
O8 Tb2 N7 74.34(8) 3_656 . ?
O7 Tb2 Tb1 123.29(5) . 3_656 ?
O8 Tb2 Tb1 92.60(5) . 3_656 ?
O6 Tb2 Tb1 125.45(6) . 3_656 ?
O3 Tb2 Tb1 144.82(6) . 3_656 ?
O2 Tb2 Tb1 40.72(5) 3_656 3_656 ?
O1 Tb2 Tb1 40.55(6) 3_656 3_656 ?
O8 Tb2 Tb1 39.52(4) 3_656 3_656 ?
N7 Tb2 Tb1 96.51(6) . 3_656 ?
O7 Tb2 Tb2 168.91(6) . 3_656 ?
O8 Tb2 Tb2 36.98(5) . 3_656 ?
O6 Tb2 Tb2 112.23(6) . 3_656 ?
O3 Tb2 Tb2 87.31(5) . 3_656 ?
O2 Tb2 Tb2 68.47(5) 3_656 3_656 ?
O1 Tb2 Tb2 100.45(5) 3_656 3_656 ?
O8 Tb2 Tb2 35.58(5) 3_656 3_656 ?
N7 Tb2 Tb2 94.07(6) . 3_656 ?
Tb1 Tb2 Tb2 62.695(9) 3_656 3_656 ?
O7 Tb2 Tb1 117.32(5) . . ?
O8 Tb2 Tb1 33.69(5) . . ?
O6 Tb2 Tb1 80.44(5) . . ?
O3 Tb2 Tb1 36.13(6) . . ?
O2 Tb2 Tb1 110.06(5) 3_656 . ?
O1 Tb2 Tb1 152.50(5) 3_656 . ?
O8 Tb2 Tb1 85.09(4) 3_656 . ?
N7 Tb2 Tb1 87.97(6) . . ?
Tb1 Tb2 Tb1 118.544(7) 3_656 . ?
Tb2 Tb2 Tb1 55.849(6) 3_656 . ?
C2 O1 Tb1 121.11(19) . . ?
C2 O1 Tb2 140.7(2) . 3_656 ?
Tb1 O1 Tb2 98.14(8) . 3_656 ?
C17 O2 Tb1 120.89(18) . . ?
C17 O2 Tb2 141.11(19) . 3_656 ?
Tb1 O2 Tb2 97.99(8) . 3_656 ?
C32 O3 Tb2 118.18(18) . . ?
C32 O3 Tb1 122.47(18) . . ?
Tb2 O3 Tb1 108.10(9) . . ?
C50 O4 Tb1 131.9(2) . . ?
C52 O5 Tb1 134.5(2) . . ?
C61 O6 Tb2 133.0(3) . . ?
C63 O7 Tb2 134.2(2) . . ?
Tb1 O8 Tb2 112.44(9) . . ?
Tb1 O8 Tb2 99.11(7) . 3_656 ?
Tb2 O8 Tb2 107.44(8) . 3_656 ?
Tb1 O8 H8A 112.3 . . ?
Tb2 O8 H8A 112.3 . . ?
Tb2 O8 H8A 112.3 3_656 . ?
C9 N1 C1 117.7(3) . . ?
C9 N1 Tb1 128.1(2) . . ?
C1 N1 Tb1 113.13(17) . . ?
C10 N2 C5 121.3(3) . . ?
C24 N4 C16 118.2(3) . . ?
C24 N4 Tb1 126.7(2) . . ?
C16 N4 Tb1 114.66(19) . . ?
C25 N5 C20 121.2(4) . . ?
C39 N7 C31 118.3(3) . . ?
C39 N7 Tb2 127.1(2) . . ?
C31 N7 Tb2 113.8(2) . . ?
C40 N8 C35 125.5(5) . . ?
N1 C1 C6 122.0(3) . . ?
N1 C1 C2 117.1(3) . . ?
C6 C1 C2 120.8(3) . . ?
O1 C2 C3 123.7(3) . . ?
O1 C2 C1 118.9(3) . . ?
C3 C2 C1 117.4(3) . . ?
C2 C3 C4 122.2(3) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 121.6(4) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C4 C5 N2 123.6(4) . . ?
C4 C5 C6 118.5(3) . . ?
N2 C5 C6 118.0(3) . . ?
C7 C6 C1 116.9(3) . . ?
C7 C6 C5 123.6(3) . . ?
C1 C6 C5 119.5(3) . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 118.7(3) . . ?
C7 C8 H8B 120.7 . . ?
C9 C8 H8B 120.7 . . ?
N1 C9 C8 124.3(4) . . ?
N1 C9 H9 117.9 . . ?
C8 C9 H9 117.9 . . ?
N2 C10 C11' 124.9(4) . . ?
N2 C10 C11 124.0(4) . . ?
C11' C10 C11 8.1 . . ?
C12 C11 C15 120.0 . . ?
C12 C11 C10 118.4(3) . . ?
C15 C11 C10 121.2(3) . . ?
C13 C12 C11 120.0 . . ?
C12 C13 N3 120.0 . . ?
C13 N3 C14 120.0 . . ?
C15 C14 N3 120.0 . . ?
C14 C15 C11 120.0 . . ?
C12' C11' C15' 120.0 . . ?
C12' C11' C10 121.6(3) . . ?
C15' C11' C10 118.4(3) . . ?
C11' C12' C13' 120.0 . . ?
N3' C13' C12' 120.0 . . ?
C13' N3' C14' 120.0 . . ?
C15' C14' N3' 120.0 . . ?
C14' C15' C11' 120.0 . . ?
N4 C16 C21 122.2(3) . . ?
N4 C16 C17 117.4(3) . . ?
C21 C16 C17 120.4(3) . . ?
O2 C17 C18 123.9(3) . . ?
O2 C17 C16 118.4(3) . . ?
C18 C17 C16 117.7(3) . . ?
C17 C18 C19 121.5(3) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C20 C19 C18 121.6(3) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 N5 124.9(3) . . ?
C19 C20 C21 118.7(3) . . ?
N5 C20 C21 116.4(3) . . ?
C22 C21 C20 122.9(3) . . ?
C22 C21 C16 117.2(3) . . ?
C20 C21 C16 119.9(3) . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 118.8(3) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
N4 C24 C23 123.6(3) . . ?
N4 C24 H24 118.2 . . ?
C23 C24 H24 118.2 . . ?
N5 C25 C26 127.8(4) . . ?
N5 C25 C26' 111.0(4) . . ?
C26 C25 C26' 17.45(5) . . ?
C27 C26 C30 120.0 . . ?
C27 C26 C25 124.9(3) . . ?
C30 C26 C25 115.1(3) . . ?
C26 C27 C28 120.0 . . ?
C27 C28 N6 120.0 . . ?
C28 N6 C29 120.0 . . ?
C30 C29 N6 120.0 . . ?
C29 C30 C26 120.0 . . ?
C27' C26' C30' 120.0 . . ?
C27' C26' C25 113.5(3) . . ?
C30' C26' C25 126.2(3) . . ?
C28' C27' C26' 120.0 . . ?
C27' C28' N6' 120.0 . . ?
C29' N6' C28' 120.0 . . ?
N6' C29' C30' 120.0 . . ?
C29' C30' C26' 120.0 . . ?
N7 C31 C36 121.7(3) . . ?
N7 C31 C32 116.9(3) . . ?
C36 C31 C32 121.4(3) . . ?
O3 C32 C33 123.5(3) . . ?
O3 C32 C31 119.1(3) . . ?
C33 C32 C31 117.4(3) . . ?
C32 C33 C34 120.9(4) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C35 C34 C33 122.3(3) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C34 C35 N8 126.0(4) . . ?
C34 C35 C36 118.3(4) . . ?
N8 C35 C36 115.6(4) . . ?
C37 C36 C31 117.5(3) . . ?
C37 C36 C35 123.4(4) . . ?
C31 C36 C35 119.1(4) . . ?
C38 C37 C36 119.9(4) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 119.1(4) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 H38 120.5 . . ?
N7 C39 C38 123.6(3) . . ?
N7 C39 H39 118.2 . . ?
C38 C39 H39 118.2 . . ?
C42 C41 C45 120.0 . . ?
C42 C41 C40 117.6(3) . . ?
C45 C41 C40 121.7(3) . . ?
C43 C42 C41 120.0 . . ?
C42 C43 N9 120.0 . . ?
C44 N9 C43 120.0 . . ?
N9 C44 C45 120.0 . . ?
C44 C45 C41 120.0 . . ?
C42' C41' C45' 120.0 . . ?
C42' C41' C40 114.6(3) . . ?
C45' C41' C40 125.2(3) . . ?
C43' C42' C41' 120.0 . . ?
C42' C43' N9' 120.0 . . ?
C44' N9' C43' 120.0 . . ?
C45' C44' N9' 120.0 . . ?
C44' C45' C41' 120.0 . . ?
C48 C46 C49 111.2(4) . . ?
C48 C46 C50 111.1(3) . . ?
C49 C46 C50 110.7(4) . . ?
C48 C46 C47 108.9(4) . . ?
C49 C46 C47 106.7(4) . . ?
C50 C46 C47 107.9(4) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O4 C50 C51 124.5(4) . . ?
O4 C50 C46 118.0(3) . . ?
C51 C50 C46 117.5(3) . . ?
C50 C51 C52 126.4(3) . . ?
C50 C51 H51 116.8 . . ?
C52 C51 H51 116.8 . . ?
O5 C52 C51 123.8(3) . . ?
O5 C52 C53 117.7(4) . . ?
C51 C52 C53 118.5(3) . . ?
N8 C40 C41' 129.6(5) . . ?
N8 C40 C41 116.4(5) . . ?
C41' C40 C41 16.19(6) . . ?
C55 C53 C54 109.6(4) . . ?
C55 C53 C56 104.9(4) . . ?
C54 C53 C56 112.9(5) . . ?
C55 C53 C52 109.2(3) . . ?
C54 C53 C52 108.9(4) . . ?
C56 C53 C52 111.1(3) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C60 C57 C59 110.7(4) . . ?
C60 C57 C58 109.6(5) . . ?
C59 C57 C58 106.9(4) . . ?
C60 C57 C61 110.6(4) . . ?
C59 C57 C61 107.7(4) . . ?
C58 C57 C61 111.3(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O6 C61 C62 124.2(4) . . ?
O6 C61 C57 117.6(4) . . ?
C62 C61 C57 118.2(3) . . ?
C63 C62 C61 125.2(4) . . ?
C63 C62 H62 117.4 . . ?
C61 C62 H62 117.4 . . ?
O7 C63 C62 124.0(4) . . ?
O7 C63 C64 114.5(4) . . ?
C62 C63 C64 121.5(4) . . ?
C66 C64 C65 109.4(4) . . ?
C66 C64 C67 108.6(4) . . ?
C65 C64 C67 109.5(4) . . ?
C66 C64 C63 109.4(3) . . ?
C65 C64 C63 107.4(3) . . ?
C67 C64 C63 112.5(4) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Tb1 Tb2 O7 -13.60(10) . . . . ?
O8 Tb1 Tb2 O7 -146.45(12) . . . . ?
O4 Tb1 Tb2 O7 -92.07(10) . . . . ?
O1 Tb1 Tb2 O7 -174.72(9) . . . . ?
O2 Tb1 Tb2 O7 124.39(10) . . . . ?
O3 Tb1 Tb2 O7 23.42(12) . . . . ?
N4 Tb1 Tb2 O7 71.20(10) . . . . ?
N1 Tb1 Tb2 O7 -168.0(3) . . . . ?
Tb2 Tb1 Tb2 O7 169.82(8) 3_656 . . . ?
O5 Tb1 Tb2 O8 132.85(11) . . . . ?
O4 Tb1 Tb2 O8 54.38(11) . . . . ?
O1 Tb1 Tb2 O8 -28.26(11) . . . . ?
O2 Tb1 Tb2 O8 -89.16(11) . . . . ?
O3 Tb1 Tb2 O8 169.88(13) . . . . ?
N4 Tb1 Tb2 O8 -142.34(11) . . . . ?
N1 Tb1 Tb2 O8 -21.6(3) . . . . ?
Tb2 Tb1 Tb2 O8 -43.73(9) 3_656 . . . ?
O5 Tb1 Tb2 O6 51.27(9) . . . . ?
O8 Tb1 Tb2 O6 -81.58(11) . . . . ?
O4 Tb1 Tb2 O6 -27.19(9) . . . . ?
O1 Tb1 Tb2 O6 -109.84(9) . . . . ?
O2 Tb1 Tb2 O6 -170.73(9) . . . . ?
O3 Tb1 Tb2 O6 88.30(12) . . . . ?
N4 Tb1 Tb2 O6 136.08(9) . . . . ?
N1 Tb1 Tb2 O6 -103.1(3) . . . . ?
Tb2 Tb1 Tb2 O6 -125.30(6) 3_656 . . . ?
O5 Tb1 Tb2 O3 -37.03(12) . . . . ?
O8 Tb1 Tb2 O3 -169.88(13) . . . . ?
O4 Tb1 Tb2 O3 -115.49(11) . . . . ?
O1 Tb1 Tb2 O3 161.86(11) . . . . ?
O2 Tb1 Tb2 O3 100.97(11) . . . . ?
N4 Tb1 Tb2 O3 47.78(12) . . . . ?
N1 Tb1 Tb2 O3 168.6(3) . . . . ?
Tb2 Tb1 Tb2 O3 146.40(10) 3_656 . . . ?
O5 Tb1 Tb2 O2 132.62(9) . . . 3_656 ?
O8 Tb1 Tb2 O2 -0.23(11) . . . 3_656 ?
O4 Tb1 Tb2 O2 54.15(8) . . . 3_656 ?
O1 Tb1 Tb2 O2 -28.49(8) . . . 3_656 ?
O2 Tb1 Tb2 O2 -89.39(8) . . . 3_656 ?
O3 Tb1 Tb2 O2 169.65(11) . . . 3_656 ?
N4 Tb1 Tb2 O2 -142.57(9) . . . 3_656 ?
N1 Tb1 Tb2 O2 -21.8(3) . . . 3_656 ?
Tb2 Tb1 Tb2 O2 -43.96(5) 3_656 . . 3_656 ?
O5 Tb1 Tb2 O1 -149.35(14) . . . 3_656 ?
O8 Tb1 Tb2 O1 77.80(15) . . . 3_656 ?
O4 Tb1 Tb2 O1 132.18(14) . . . 3_656 ?
O1 Tb1 Tb2 O1 49.54(17) . . . 3_656 ?
O2 Tb1 Tb2 O1 -11.36(14) . . . 3_656 ?
O3 Tb1 Tb2 O1 -112.32(16) . . . 3_656 ?
N4 Tb1 Tb2 O1 -64.54(14) . . . 3_656 ?
N1 Tb1 Tb2 O1 56.2(3) . . . 3_656 ?
Tb2 Tb1 Tb2 O1 34.07(12) 3_656 . . 3_656 ?
O5 Tb1 Tb2 O8 -161.57(9) . . . 3_656 ?
O8 Tb1 Tb2 O8 65.58(13) . . . 3_656 ?
O4 Tb1 Tb2 O8 119.96(8) . . . 3_656 ?
O1 Tb1 Tb2 O8 37.32(8) . . . 3_656 ?
O2 Tb1 Tb2 O8 -23.58(8) . . . 3_656 ?
O3 Tb1 Tb2 O8 -124.54(11) . . . 3_656 ?
N4 Tb1 Tb2 O8 -76.76(8) . . . 3_656 ?
N1 Tb1 Tb2 O8 44.0(3) . . . 3_656 ?
Tb2 Tb1 Tb2 O8 21.85(5) 3_656 . . 3_656 ?
O5 Tb1 Tb2 N7 -87.11(9) . . . . ?
O8 Tb1 Tb2 N7 140.04(11) . . . . ?
O4 Tb1 Tb2 N7 -165.58(9) . . . . ?
O1 Tb1 Tb2 N7 111.77(9) . . . . ?
O2 Tb1 Tb2 N7 50.88(9) . . . . ?
O3 Tb1 Tb2 N7 -50.09(11) . . . . ?
N4 Tb1 Tb2 N7 -2.31(9) . . . . ?
N1 Tb1 Tb2 N7 118.5(3) . . . . ?
Tb2 Tb1 Tb2 N7 96.31(6) 3_656 . . . ?
O5 Tb1 Tb2 Tb1 176.58(7) . . . 3_656 ?
O8 Tb1 Tb2 Tb1 43.73(9) . . . 3_656 ?
O4 Tb1 Tb2 Tb1 98.11(6) . . . 3_656 ?
O1 Tb1 Tb2 Tb1 15.47(6) . . . 3_656 ?
O2 Tb1 Tb2 Tb1 -45.43(6) . . . 3_656 ?
O3 Tb1 Tb2 Tb1 -146.39(10) . . . 3_656 ?
N4 Tb1 Tb2 Tb1 -98.61(7) . . . 3_656 ?
N1 Tb1 Tb2 Tb1 22.2(3) . . . 3_656 ?
Tb2 Tb1 Tb2 Tb1 0.0 3_656 . . 3_656 ?
O5 Tb1 Tb2 Tb2 176.58(7) . . . 3_656 ?
O8 Tb1 Tb2 Tb2 43.73(9) . . . 3_656 ?
O4 Tb1 Tb2 Tb2 98.11(6) . . . 3_656 ?
O1 Tb1 Tb2 Tb2 15.47(6) . . . 3_656 ?
O2 Tb1 Tb2 Tb2 -45.43(6) . . . 3_656 ?
O3 Tb1 Tb2 Tb2 -146.40(10) . . . 3_656 ?
N4 Tb1 Tb2 Tb2 -98.61(7) . . . 3_656 ?
N1 Tb1 Tb2 Tb2 22.2(3) . . . 3_656 ?
O5 Tb1 O1 C2 7.6(3) . . . . ?
O8 Tb1 O1 C2 143.7(2) . . . . ?
O4 Tb1 O1 C2 58.6(2) . . . . ?
O2 Tb1 O1 C2 -139.1(2) . . . . ?
O3 Tb1 O1 C2 174.5(2) . . . . ?
N4 Tb1 O1 C2 -86.4(2) . . . . ?
N1 Tb1 O1 C2 -18.1(2) . . . . ?
Tb2 Tb1 O1 C2 -179.2(3) 3_656 . . . ?
Tb2 Tb1 O1 C2 160.0(2) . . . . ?
O5 Tb1 O1 Tb2 -173.18(9) . . . 3_656 ?
O8 Tb1 O1 Tb2 -37.07(7) . . . 3_656 ?
O4 Tb1 O1 Tb2 -122.21(8) . . . 3_656 ?
O2 Tb1 O1 Tb2 40.09(7) . . . 3_656 ?
O3 Tb1 O1 Tb2 -6.27(14) . . . 3_656 ?
N4 Tb1 O1 Tb2 92.81(8) . . . 3_656 ?
N1 Tb1 O1 Tb2 161.07(11) . . . 3_656 ?
Tb2 Tb1 O1 Tb2 -20.78(7) . . . 3_656 ?
O5 Tb1 O2 C17 -6.7(3) . . . . ?
O8 Tb1 O2 C17 -145.1(2) . . . . ?
O4 Tb1 O2 C17 170.02(19) . . . . ?
O1 Tb1 O2 C17 139.3(2) . . . . ?
O3 Tb1 O2 C17 -73.2(2) . . . . ?
N4 Tb1 O2 C17 14.7(2) . . . . ?
N1 Tb1 O2 C17 85.0(2) . . . . ?
Tb2 Tb1 O2 C17 179.4(2) 3_656 . . . ?
Tb2 Tb1 O2 C17 -109.1(2) . . . . ?
O5 Tb1 O2 Tb2 173.89(9) . . . 3_656 ?
O8 Tb1 O2 Tb2 35.48(7) . . . 3_656 ?
O4 Tb1 O2 Tb2 -9.38(15) . . . 3_656 ?
O1 Tb1 O2 Tb2 -40.12(7) . . . 3_656 ?
O3 Tb1 O2 Tb2 107.41(8) . . . 3_656 ?
N4 Tb1 O2 Tb2 -164.71(10) . . . 3_656 ?
N1 Tb1 O2 Tb2 -94.43(8) . . . 3_656 ?
Tb2 Tb1 O2 Tb2 71.53(5) . . . 3_656 ?
O7 Tb2 O3 C32 56.1(2) . . . . ?
O8 Tb2 O3 C32 -150.6(2) . . . . ?
O6 Tb2 O3 C32 129.6(2) . . . . ?
O2 Tb2 O3 C32 -161.9(2) 3_656 . . . ?
O1 Tb2 O3 C32 -12.9(3) 3_656 . . . ?
O8 Tb2 O3 C32 -86.4(2) 3_656 . . . ?
N7 Tb2 O3 C32 -21.7(2) . . . . ?
Tb1 Tb2 O3 C32 -87.1(2) 3_656 . . . ?
Tb2 Tb2 O3 C32 -117.4(2) 3_656 . . . ?
Tb1 Tb2 O3 C32 -144.7(3) . . . . ?
O7 Tb2 O3 Tb1 -159.19(11) . . . . ?
O8 Tb2 O3 Tb1 -5.97(8) . . . . ?
O6 Tb2 O3 Tb1 -85.69(10) . . . . ?
O2 Tb2 O3 Tb1 -17.24(18) 3_656 . . . ?
O1 Tb2 O3 Tb1 131.76(11) 3_656 . . . ?
O8 Tb2 O3 Tb1 58.31(10) 3_656 . . . ?
N7 Tb2 O3 Tb1 122.96(12) . . . . ?
Tb1 Tb2 O3 Tb1 57.55(14) 3_656 . . . ?
Tb2 Tb2 O3 Tb1 27.29(8) 3_656 . . . ?
O5 Tb1 O3 C32 -70.4(2) . . . . ?
O8 Tb1 O3 C32 148.8(2) . . . . ?
O4 Tb1 O3 C32 -140.7(2) . . . . ?
O1 Tb1 O3 C32 117.9(2) . . . . ?
O2 Tb1 O3 C32 74.7(2) . . . . ?
N4 Tb1 O3 C32 7.9(2) . . . . ?
N1 Tb1 O3 C32 -29.4(4) . . . . ?
Tb2 Tb1 O3 C32 113.7(2) 3_656 . . . ?
Tb2 Tb1 O3 C32 142.8(3) . . . . ?
O5 Tb1 O3 Tb2 146.74(10) . . . . ?
O8 Tb1 O3 Tb2 6.01(8) . . . . ?
O4 Tb1 O3 Tb2 76.47(10) . . . . ?
O1 Tb1 O3 Tb2 -24.98(15) . . . . ?
O2 Tb1 O3 Tb2 -68.17(9) . . . . ?
N4 Tb1 O3 Tb2 -134.98(10) . . . . ?
N1 Tb1 O3 Tb2 -172.20(18) . . . . ?
Tb2 Tb1 O3 Tb2 -29.12(8) 3_656 . . . ?
O5 Tb1 O4 C50 23.2(3) . . . . ?
O8 Tb1 O4 C50 162.9(3) . . . . ?
O1 Tb1 O4 C50 -126.1(3) . . . . ?
O2 Tb1 O4 C50 -154.7(3) . . . . ?
O3 Tb1 O4 C50 100.1(3) . . . . ?
N4 Tb1 O4 C50 -16.1(4) . . . . ?
N1 Tb1 O4 C50 -59.0(3) . . . . ?
Tb2 Tb1 O4 C50 -161.1(3) 3_656 . . . ?
Tb2 Tb1 O4 C50 135.7(3) . . . . ?
O8 Tb1 O5 C52 -79.4(3) . . . . ?
O4 Tb1 O5 C52 -16.8(3) . . . . ?
O1 Tb1 O5 C52 36.0(3) . . . . ?
O2 Tb1 O5 C52 161.2(3) . . . . ?
O3 Tb1 O5 C52 -134.5(3) . . . . ?
N4 Tb1 O5 C52 141.3(3) . . . . ?
N1 Tb1 O5 C52 59.8(3) . . . . ?
Tb2 Tb1 O5 C52 -75.3(8) 3_656 . . . ?
Tb2 Tb1 O5 C52 -113.9(3) . . . . ?
O7 Tb2 O6 C61 24.2(3) . . . . ?
O8 Tb2 O6 C61 -132.7(3) . . . . ?
O3 Tb2 O6 C61 -61.8(3) . . . . ?
O2 Tb2 O6 C61 150.3(3) 3_656 . . . ?
O1 Tb2 O6 C61 93.0(3) 3_656 . . . ?
O8 Tb2 O6 C61 -166.0(2) 3_656 . . . ?
N7 Tb2 O6 C61 -21.9(3) . . . . ?
Tb1 Tb2 O6 C61 143.2(2) 3_656 . . . ?
Tb2 Tb2 O6 C61 -145.3(3) 3_656 . . . ?
Tb1 Tb2 O6 C61 -98.4(3) . . . . ?
O8 Tb2 O7 C63 12.7(4) . . . . ?
O6 Tb2 O7 C63 -26.3(3) . . . . ?
O3 Tb2 O7 C63 56.5(3) . . . . ?
O2 Tb2 O7 C63 -98.9(3) 3_656 . . . ?
O1 Tb2 O7 C63 -156.1(3) 3_656 . . . ?
O8 Tb2 O7 C63 163.4(3) 3_656 . . . ?
N7 Tb2 O7 C63 123.3(3) . . . . ?
Tb1 Tb2 O7 C63 -147.9(3) 3_656 . . . ?
Tb2 Tb2 O7 C63 92.3(5) 3_656 . . . ?
Tb1 Tb2 O7 C63 42.8(3) . . . . ?
O5 Tb1 O8 Tb2 -67.27(14) . . . . ?
O4 Tb1 O8 Tb2 -126.86(10) . . . . ?
O1 Tb1 O8 Tb2 150.27(11) . . . . ?
O2 Tb1 O8 Tb2 77.83(10) . . . . ?
O3 Tb1 O8 Tb2 -6.30(8) . . . . ?
N4 Tb1 O8 Tb2 52.32(14) . . . . ?
N1 Tb1 O8 Tb2 172.80(9) . . . . ?
Tb2 Tb1 O8 Tb2 113.25(12) 3_656 . . . ?
O5 Tb1 O8 Tb2 179.48(9) . . . 3_656 ?
O4 Tb1 O8 Tb2 119.89(9) . . . 3_656 ?
O1 Tb1 O8 Tb2 37.03(8) . . . 3_656 ?
O2 Tb1 O8 Tb2 -35.41(8) . . . 3_656 ?
O3 Tb1 O8 Tb2 -119.55(10) . . . 3_656 ?
N4 Tb1 O8 Tb2 -60.93(13) . . . 3_656 ?
N1 Tb1 O8 Tb2 59.55(13) . . . 3_656 ?
Tb2 Tb1 O8 Tb2 -113.25(12) . . . 3_656 ?
O7 Tb2 O8 Tb1 53.63(17) . . . . ?
O6 Tb2 O8 Tb1 91.65(10) . . . . ?
O3 Tb2 O8 Tb1 6.35(8) . . . . ?
O2 Tb2 O8 Tb1 179.78(10) 3_656 . . . ?
O1 Tb2 O8 Tb1 -141.79(9) 3_656 . . . ?
O8 Tb2 O8 Tb1 -108.02(12) 3_656 . . . ?
N7 Tb2 O8 Tb1 -44.34(11) . . . . ?
Tb1 Tb2 O8 Tb1 -142.57(8) 3_656 . . . ?
Tb2 Tb2 O8 Tb1 -108.03(12) 3_656 . . . ?
O7 Tb2 O8 Tb2 161.66(10) . . . 3_656 ?
O6 Tb2 O8 Tb2 -160.33(9) . . . 3_656 ?
O3 Tb2 O8 Tb2 114.38(10) . . . 3_656 ?
O2 Tb2 O8 Tb2 -72.20(8) 3_656 . . 3_656 ?
O1 Tb2 O8 Tb2 -33.76(13) 3_656 . . 3_656 ?
O8 Tb2 O8 Tb2 0.0 3_656 . . 3_656 ?
N7 Tb2 O8 Tb2 63.69(10) . . . 3_656 ?
Tb1 Tb2 O8 Tb2 -34.54(7) 3_656 . . 3_656 ?
Tb1 Tb2 O8 Tb2 108.03(12) . . . 3_656 ?
O5 Tb1 N1 C9 19.3(3) . . . . ?
O8 Tb1 N1 C9 159.6(3) . . . . ?
O4 Tb1 N1 C9 96.1(3) . . . . ?
O1 Tb1 N1 C9 -177.0(3) . . . . ?
O2 Tb1 N1 C9 -121.3(3) . . . . ?
O3 Tb1 N1 C9 -22.6(5) . . . . ?
N4 Tb1 N1 C9 -60.3(3) . . . . ?
Tb2 Tb1 N1 C9 -164.2(3) 3_656 . . . ?
Tb2 Tb1 N1 C9 175.7(2) . . . . ?
O5 Tb1 N1 C1 -148.4(2) . . . . ?
O8 Tb1 N1 C1 -8.0(3) . . . . ?
O4 Tb1 N1 C1 -71.6(2) . . . . ?
O1 Tb1 N1 C1 15.3(2) . . . . ?
O2 Tb1 N1 C1 71.0(2) . . . . ?
O3 Tb1 N1 C1 169.7(2) . . . . ?
N4 Tb1 N1 C1 132.0(2) . . . . ?
Tb2 Tb1 N1 C1 28.1(2) 3_656 . . . ?
Tb2 Tb1 N1 C1 8.0(4) . . . . ?
O5 Tb1 N4 C24 -17.5(3) . . . . ?
O8 Tb1 N4 C24 -157.6(3) . . . . ?
O4 Tb1 N4 C24 21.0(4) . . . . ?
O1 Tb1 N4 C24 122.1(3) . . . . ?
O2 Tb1 N4 C24 175.9(3) . . . . ?
O3 Tb1 N4 C24 -104.1(3) . . . . ?
N1 Tb1 N4 C24 62.8(3) . . . . ?
Tb2 Tb1 N4 C24 165.4(3) 3_656 . . . ?
Tb2 Tb1 N4 C24 -129.9(3) . . . . ?
O5 Tb1 N4 C16 154.6(2) . . . . ?
O8 Tb1 N4 C16 14.5(3) . . . . ?
O4 Tb1 N4 C16 -166.89(19) . . . . ?
O1 Tb1 N4 C16 -65.7(2) . . . . ?
O2 Tb1 N4 C16 -12.0(2) . . . . ?
O3 Tb1 N4 C16 68.0(2) . . . . ?
N1 Tb1 N4 C16 -125.1(2) . . . . ?
Tb2 Tb1 N4 C16 -22.4(2) 3_656 . . . ?
Tb2 Tb1 N4 C16 42.2(2) . . . . ?
O7 Tb2 N7 C39 97.6(3) . . . . ?
O8 Tb2 N7 C39 -120.8(3) . . . . ?
O6 Tb2 N7 C39 142.7(3) . . . . ?
O3 Tb2 N7 C39 -173.3(3) . . . . ?
O2 Tb2 N7 C39 -25.8(3) 3_656 . . . ?
O1 Tb2 N7 C39 11.8(3) 3_656 . . . ?
O8 Tb2 N7 C39 -58.2(3) 3_656 . . . ?
Tb1 Tb2 N7 C39 -25.2(3) 3_656 . . . ?
Tb2 Tb2 N7 C39 -88.1(3) 3_656 . . . ?
Tb1 Tb2 N7 C39 -143.7(3) . . . . ?
O7 Tb2 N7 C31 -72.2(2) . . . . ?
O8 Tb2 N7 C31 69.4(2) . . . . ?
O6 Tb2 N7 C31 -27.1(3) . . . . ?
O3 Tb2 N7 C31 16.9(2) . . . . ?
O2 Tb2 N7 C31 164.39(19) 3_656 . . . ?
O1 Tb2 N7 C31 -158.0(2) 3_656 . . . ?
O8 Tb2 N7 C31 132.0(2) 3_656 . . . ?
Tb1 Tb2 N7 C31 165.0(2) 3_656 . . . ?
Tb2 Tb2 N7 C31 102.1(2) 3_656 . . . ?
Tb1 Tb2 N7 C31 46.5(2) . . . . ?
C9 N1 C1 C6 -1.5(5) . . . . ?
Tb1 N1 C1 C6 167.5(3) . . . . ?
C9 N1 C1 C2 178.4(3) . . . . ?
Tb1 N1 C1 C2 -12.6(4) . . . . ?
Tb1 O1 C2 C3 -161.9(3) . . . . ?
Tb2 O1 C2 C3 19.3(6) 3_656 . . . ?
Tb1 O1 C2 C1 19.3(4) . . . . ?
Tb2 O1 C2 C1 -159.4(2) 3_656 . . . ?
N1 C1 C2 O1 -2.8(5) . . . . ?
C6 C1 C2 O1 177.1(3) . . . . ?
N1 C1 C2 C3 178.3(3) . . . . ?
C6 C1 C2 C3 -1.8(5) . . . . ?
O1 C2 C3 C4 -179.1(4) . . . . ?
C1 C2 C3 C4 -0.3(6) . . . . ?
C2 C3 C4 C5 1.3(6) . . . . ?
C3 C4 C5 N2 179.9(4) . . . . ?
C3 C4 C5 C6 -0.2(6) . . . . ?
C10 N2 C5 C4 18.7(7) . . . . ?
C10 N2 C5 C6 -161.1(5) . . . . ?
N1 C1 C6 C7 2.2(5) . . . . ?
C2 C1 C6 C7 -177.7(3) . . . . ?
N1 C1 C6 C5 -177.3(3) . . . . ?
C2 C1 C6 C5 2.8(5) . . . . ?
C4 C5 C6 C7 178.7(4) . . . . ?
N2 C5 C6 C7 -1.5(6) . . . . ?
C4 C5 C6 C1 -1.8(6) . . . . ?
N2 C5 C6 C1 178.0(3) . . . . ?
C1 C6 C7 C8 -0.8(6) . . . . ?
C5 C6 C7 C8 178.7(4) . . . . ?
C6 C7 C8 C9 -1.3(6) . . . . ?
C1 N1 C9 C8 -0.7(6) . . . . ?
Tb1 N1 C9 C8 -167.9(3) . . . . ?
C7 C8 C9 N1 2.1(7) . . . . ?
C5 N2 C10 C11' -175.3(4) . . . . ?
C5 N2 C10 C11 175.0(4) . . . . ?
N2 C10 C11 C12 173.2(5) . . . . ?
C11' C10 C11 C12 74.12(19) . . . . ?
N2 C10 C11 C15 -13.7(7) . . . . ?
C11' C10 C11 C15 -112.83(18) . . . . ?
C15 C11 C12 C13 0.0 . . . . ?
C10 C11 C12 C13 173.1(4) . . . . ?
C11 C12 C13 N3 0.0 . . . . ?
C12 C13 N3 C14 0.0 . . . . ?
C13 N3 C14 C15 0.0 . . . . ?
N3 C14 C15 C11 0.0 . . . . ?
C12 C11 C15 C14 0.0 . . . . ?
C10 C11 C15 C14 -172.9(4) . . . . ?
N2 C10 C11' C12' -159.9(5) . . . . ?
C11 C10 C11' C12' -73.5(2) . . . . ?
N2 C10 C11' C15' 21.0(7) . . . . ?
C11 C10 C11' C15' 107.41(17) . . . . ?
C15' C11' C12' C13' 0.0 . . . . ?
C10 C11' C12' C13' -179.1(4) . . . . ?
C11' C12' C13' N3' 0.0 . . . . ?
C12' C13' N3' C14' 0.0 . . . . ?
C13' N3' C14' C15' 0.0 . . . . ?
N3' C14' C15' C11' 0.0 . . . . ?
C12' C11' C15' C14' 0.0 . . . . ?
C10 C11' C15' C14' 179.1(4) . . . . ?
C24 N4 C16 C21 1.5(5) . . . . ?
Tb1 N4 C16 C21 -171.3(3) . . . . ?
C24 N4 C16 C17 -177.7(3) . . . . ?
Tb1 N4 C16 C17 9.4(4) . . . . ?
Tb1 O2 C17 C18 164.5(3) . . . . ?
Tb2 O2 C17 C18 -16.4(5) 3_656 . . . ?
Tb1 O2 C17 C16 -16.0(4) . . . . ?
Tb2 O2 C17 C16 163.1(2) 3_656 . . . ?
N4 C16 C17 O2 3.3(4) . . . . ?
C21 C16 C17 O2 -175.9(3) . . . . ?
N4 C16 C17 C18 -177.2(3) . . . . ?
C21 C16 C17 C18 3.6(5) . . . . ?
O2 C17 C18 C19 177.3(3) . . . . ?
C16 C17 C18 C19 -2.2(5) . . . . ?
C17 C18 C19 C20 -0.6(6) . . . . ?
C18 C19 C20 N5 -178.5(4) . . . . ?
C18 C19 C20 C21 2.0(6) . . . . ?
C25 N5 C20 C19 27.2(6) . . . . ?
C25 N5 C20 C21 -153.3(4) . . . . ?
C19 C20 C21 C22 -179.2(4) . . . . ?
N5 C20 C21 C22 1.3(6) . . . . ?
C19 C20 C21 C16 -0.5(5) . . . . ?
N5 C20 C21 C16 179.9(3) . . . . ?
N4 C16 C21 C22 -2.8(5) . . . . ?
C17 C16 C21 C22 176.4(3) . . . . ?
N4 C16 C21 C20 178.5(3) . . . . ?
C17 C16 C21 C20 -2.3(5) . . . . ?
C20 C21 C22 C23 -179.7(4) . . . . ?
C16 C21 C22 C23 1.6(6) . . . . ?
C21 C22 C23 C24 0.7(6) . . . . ?
C16 N4 C24 C23 1.0(5) . . . . ?
Tb1 N4 C24 C23 172.9(3) . . . . ?
C22 C23 C24 N4 -2.1(6) . . . . ?
C20 N5 C25 C26 175.5(3) . . . . ?
C20 N5 C25 C26' -179.0(3) . . . . ?
N5 C25 C26 C27 175.5(4) . . . . ?
C26' C25 C26 C27 158.42(18) . . . . ?
N5 C25 C26 C30 -5.2(5) . . . . ?
C26' C25 C26 C30 -22.30(12) . . . . ?
C30 C26 C27 C28 0.0 . . . . ?
C25 C26 C27 C28 179.2(3) . . . . ?
C26 C27 C28 N6 0.0 . . . . ?
C27 C28 N6 C29 0.0 . . . . ?
C28 N6 C29 C30 0.0 . . . . ?
N6 C29 C30 C26 0.0 . . . . ?
C27 C26 C30 C29 0.0 . . . . ?
C25 C26 C30 C29 -179.3(3) . . . . ?
N5 C25 C26' C27' -164.7(3) . . . . ?
C26 C25 C26' C27' 0.85(16) . . . . ?
N5 C25 C26' C30' 9.4(4) . . . . ?
C26 C25 C26' C30' 174.99(10) . . . . ?
C30' C26' C27' C28' 0.0 . . . . ?
C25 C26' C27' C28' 174.5(2) . . . . ?
C26' C27' C28' N6' 0.0 . . . . ?
C27' C28' N6' C29' 0.0 . . . . ?
C28' N6' C29' C30' 0.0 . . . . ?
N6' C29' C30' C26' 0.0 . . . . ?
C27' C26' C30' C29' 0.0 . . . . ?
C25 C26' C30' C29' -173.8(3) . . . . ?
C39 N7 C31 C36 -1.0(5) . . . . ?
Tb2 N7 C31 C36 169.7(3) . . . . ?
C39 N7 C31 C32 177.6(3) . . . . ?
Tb2 N7 C31 C32 -11.7(4) . . . . ?
Tb2 O3 C32 C33 -156.4(3) . . . . ?
Tb1 O3 C32 C33 64.2(4) . . . . ?
Tb2 O3 C32 C31 25.3(4) . . . . ?
Tb1 O3 C32 C31 -114.1(3) . . . . ?
N7 C31 C32 O3 -7.8(5) . . . . ?
C36 C31 C32 O3 170.8(3) . . . . ?
N7 C31 C32 C33 173.7(3) . . . . ?
C36 C31 C32 C33 -7.7(5) . . . . ?
O3 C32 C33 C34 -171.1(3) . . . . ?
C31 C32 C33 C34 7.2(5) . . . . ?
C32 C33 C34 C35 -1.0(6) . . . . ?
C33 C34 C35 N8 173.3(4) . . . . ?
C33 C34 C35 C36 -4.9(7) . . . . ?
C40 N8 C35 C34 -10.6(9) . . . . ?
C40 N8 C35 C36 167.7(6) . . . . ?
N7 C31 C36 C37 1.3(6) . . . . ?
C32 C31 C36 C37 -177.2(4) . . . . ?
N7 C31 C36 C35 -179.5(4) . . . . ?
C32 C31 C36 C35 1.9(6) . . . . ?
C34 C35 C36 C37 -176.5(4) . . . . ?
N8 C35 C36 C37 5.1(6) . . . . ?
C34 C35 C36 C31 4.3(6) . . . . ?
N8 C35 C36 C31 -174.0(4) . . . . ?
C31 C36 C37 C38 -0.5(6) . . . . ?
C35 C36 C37 C38 -179.6(4) . . . . ?
C36 C37 C38 C39 -0.5(7) . . . . ?
C31 N7 C39 C38 -0.1(5) . . . . ?
Tb2 N7 C39 C38 -169.4(3) . . . . ?
C37 C38 C39 N7 0.8(6) . . . . ?
C45 C41 C42 C43 0.0 . . . . ?
C40 C41 C42 C43 170.5(3) . . . . ?
C41 C42 C43 N9 0.0 . . . . ?
C42 C43 N9 C44 0.0 . . . . ?
C43 N9 C44 C45 0.0 . . . . ?
N9 C44 C45 C41 0.0 . . . . ?
C42 C41 C45 C44 0.0 . . . . ?
C40 C41 C45 C44 -170.1(4) . . . . ?
C45' C41' C42' C43' 0.0 . . . . ?
C40 C41' C42' C43' -175.6(4) . . . . ?
C41' C42' C43' N9' 0.0 . . . . ?
C42' C43' N9' C44' 0.0 . . . . ?
C43' N9' C44' C45' 0.0 . . . . ?
N9' C44' C45' C41' 0.0 . . . . ?
C42' C41' C45' C44' 0.0 . . . . ?
C40 C41' C45' C44' 175.1(4) . . . . ?
Tb1 O4 C50 C51 -21.7(5) . . . . ?
Tb1 O4 C50 C46 157.3(3) . . . . ?
C48 C46 C50 O4 -1.5(5) . . . . ?
C49 C46 C50 O4 122.6(4) . . . . ?
C47 C46 C50 O4 -120.9(4) . . . . ?
C48 C46 C50 C51 177.5(4) . . . . ?
C49 C46 C50 C51 -58.3(5) . . . . ?
C47 C46 C50 C51 58.2(5) . . . . ?
O4 C50 C51 C52 1.4(6) . . . . ?
C46 C50 C51 C52 -177.5(4) . . . . ?
Tb1 O5 C52 C51 8.3(5) . . . . ?
Tb1 O5 C52 C53 -171.8(2) . . . . ?
C50 C51 C52 O5 5.6(6) . . . . ?
C50 C51 C52 C53 -174.3(4) . . . . ?
C35 N8 C40 C41' -169.7(5) . . . . ?
C35 N8 C40 C41 179.0(5) . . . . ?
C42' C41' C40 N8 -39.9(9) . . . . ?
C45' C41' C40 N8 144.7(6) . . . . ?
C42' C41' C40 C41 -1.05(16) . . . . ?
C45' C41' C40 C41 -176.4(3) . . . . ?
C42 C41 C40 N8 47.2(7) . . . . ?
C45 C41 C40 N8 -142.5(5) . . . . ?
C42 C41 C40 C41' -100.05(15) . . . . ?
C45 C41 C40 C41' 70.2(3) . . . . ?
O5 C52 C53 C55 -118.9(4) . . . . ?
C51 C52 C53 C55 61.0(5) . . . . ?
O5 C52 C53 C54 121.4(5) . . . . ?
C51 C52 C53 C54 -58.7(5) . . . . ?
O5 C52 C53 C56 -3.7(5) . . . . ?
C51 C52 C53 C56 176.3(4) . . . . ?
Tb2 O6 C61 C62 -16.9(5) . . . . ?
Tb2 O6 C61 C57 162.9(2) . . . . ?
C60 C57 C61 O6 129.8(5) . . . . ?
C59 C57 C61 O6 -109.1(4) . . . . ?
C58 C57 C61 O6 7.8(5) . . . . ?
C60 C57 C61 C62 -50.4(6) . . . . ?
C59 C57 C61 C62 70.7(5) . . . . ?
C58 C57 C61 C62 -172.4(3) . . . . ?
O6 C61 C62 C63 -3.7(6) . . . . ?
C57 C61 C62 C63 176.5(4) . . . . ?
Tb2 O7 C63 C62 20.8(5) . . . . ?
Tb2 O7 C63 C64 -161.5(2) . . . . ?
C61 C62 C63 O7 2.2(6) . . . . ?
C61 C62 C63 C64 -175.2(3) . . . . ?
O7 C63 C64 C66 46.9(4) . . . . ?
C62 C63 C64 C66 -135.4(4) . . . . ?
O7 C63 C64 C65 -71.7(4) . . . . ?
C62 C63 C64 C65 106.0(4) . . . . ?
O7 C63 C64 C67 167.7(4) . . . . ?
C62 C63 C64 C67 -14.6(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.680
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.124
