# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 
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data_3
_database_code_depnum_ccdc_archive 'CCDC 1528781'
_audit_update_record             
;
2017-07-14 deposited with the CCDC.
2017-07-17 downloaded from the CCDC.
;
_audit_creation_date             2017-01-19
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H132 Dy6 N6 O42, 2(H2 O)'
_chemical_formula_sum            'C90 H136 Dy6 N6 O44'
_chemical_formula_weight         2981.05
_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'
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'
Dy Dy -0.1892 4.4098 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.664(7)
_cell_length_b                   11.254(2)
_cell_length_c                   30.378(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.76(3)
_cell_angle_gamma                90
_cell_volume                     10371(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5784
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.279
_cell_measurement_theta_min      1.565
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.358
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5784
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            13528
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        23.280
_diffrn_reflns_theta_max         23.279
_diffrn_reflns_theta_min         1.565
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6861
_reflns_number_total             7436
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         3.932
_refine_diff_density_min         -1.597
_refine_diff_density_rms         0.371
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         7436
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0942P)²+248.6464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1722
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C40-C41 = C41-C42 = C42-C43 = C43-C44 = C44-C45 = C45-C40
 1.45 with sigma of 0.01
 C40-C42 = C41-C43 = C42-C44 = C43-C45 = C44-C40 = C45-C41
 2.45 with sigma of 0.02
 O20-C39 = O21-C39
 1.25 with sigma of 0.01
 C39-C40
 1.45 with sigma of 0.01
 O20-C40 = O21-C40 = C39-C41 = C39-C45
 2.45 with sigma of 0.02
 O9-H9
 0.85 with sigma of 0.01
 O14-H14
 0.85 with sigma of 0.01
 O1-H1
 0.85 with sigma of 0.01
 O15-H15
 0.85 with sigma of 0.01
 O10-H10
 0.85 with sigma of 0.01
 O2-H2
 0.85 with sigma of 0.01
 C14-H9
 1.898829 with sigma of 0.02
 Dy2-H9
 3.00226 with sigma of 0.02
 C24-H14
 1.881453 with sigma of 0.02
 Dy3-H14
 3.003079 with sigma of 0.02
 C1-H1
 1.893546 with sigma of 0.02
 Dy1-H1
 3.057879 with sigma of 0.02
 C22-H15
 1.910557 with sigma of 0.02
 Dy3-H15
 3.119991 with sigma of 0.02
 C16-H10
 1.897896 with sigma of 0.02
 Dy2-H10
 3.121411 with sigma of 0.02
 C4-H2
 1.890814 with sigma of 0.02
 Dy1-H2
 3.066858 with sigma of 0.02
3. Restrained planarity
 C40, C41, C42, C43, C44, C45
 with sigma of 0.1
 O20, O21, C39, C40
 with sigma of 0.1
4. Rigid bond restraints
 O20, C39, O21, C40, C41, C42, C43, C44, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
O20 \\sim C39 \\sim O21 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim
C45: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
6.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C18(H18A,H18B), C17(H17A,H17B), C7(H7A,H7B), C19(H19A,H19B),
 C6(H6A,H6B), C8(H8A,H8B), C10(H10A,H10B), C9(H9A,H9B), C21(H21A,H21B), C2(H2A,
 H2B), C1(H1A,H1B), C23(H23A,H23B), C22(H22A,H22B), C4(H4A,H4B), C3(H3A,H3B),
 C15(H15A,H15B), C24(H24A,H24B), C16(H16A,H16B), C13(H13A,H13B), C14(H14A,H14B)
6.b Aromatic/amide H refined with riding coordinates:
 C38(H38), C27(H27), C36(H36), C37(H37), C35(H35), C28(H28), C29(H29),
 C34(H34), C31(H31), C30(H30), C43(H43), C42(H42), C44(H44), C41(H41), C45(H45)
6.c Idealised tetrahedral OH refined as rotating group:
 O8(H8), O13(H13), O5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Dy3 Dy 0.56605(2) 0.48024(4) 0.62970(2) 0.03831(19) Uani 1 1 d D . . . .
Dy2 Dy 0.44099(2) 0.49978(4) 0.58667(2) 0.03870(19) Uani 1 1 d D . . . .
O8 O 0.4671(3) 0.0193(7) 0.5588(3) 0.049(2) Uani 1 1 d . . . . .
H8 H 0.4506 -0.0010 0.5323 0.073 Uiso 1 1 calc GR . . . .
O11 O 0.5049(2) 0.6026(6) 0.5973(2) 0.0396(16) Uani 1 1 d . . . . .
O6 O 0.4211(3) 0.3803(6) 0.5205(2) 0.0440(18) Uani 1 1 d . . . . .
O13 O 0.5529(3) 0.9706(7) 0.5978(3) 0.0469(19) Uani 1 1 d . . . . .
H13 H 0.5261 0.9795 0.5857 0.070 Uiso 1 1 calc GR . . . .
O5 O 0.4156(3) 0.9658(7) 0.4708(3) 0.050(2) Uani 1 1 d . . . . .
H5 H 0.4220 0.9764 0.4474 0.075 Uiso 1 1 calc GR . . . .
O7 O 0.5020(2) 0.3777(6) 0.6030(2) 0.0386(17) Uani 1 1 d . . . . .
O4 O 0.4078(2) 0.6066(7) 0.5201(2) 0.0402(17) Uani 1 1 d . . . . .
O18 O 0.4247(3) 0.6741(7) 0.6222(3) 0.0472(19) Uani 1 1 d . . . . .
O16 O 0.5908(3) 0.2939(6) 0.6680(2) 0.0457(18) Uani 1 1 d . . . . .
O9 O 0.3682(3) 0.4689(7) 0.5888(3) 0.053(2) Uani 1 1 d D . . . .
H9 H 0.353(2) 0.5254(17) 0.593(4) 0.079 Uiso 1 1 d DR . . . .
O14 O 0.6408(3) 0.5051(6) 0.6825(3) 0.052(2) Uani 1 1 d D . . . .
H14 H 0.6612(13) 0.453(4) 0.691(3) 0.079 Uiso 1 1 d DR . . . .
O20 O 0.3340(3) 0.2976(7) 0.4417(3) 0.054(2) Uani 1 1 d D U . . .
O1 O 0.3198(3) 0.5041(7) 0.3756(3) 0.049(2) Uani 1 1 d D . . . .
H1 H 0.312(3) 0.457(6) 0.3521(17) 0.073 Uiso 1 1 d DR . . . .
O15 O 0.5540(3) 0.4835(6) 0.7059(3) 0.0426(19) Uani 1 1 d D . . . .
H15 H 0.544(4) 0.429(3) 0.719(2) 0.064 Uiso 1 1 d DR . . . .
O10 O 0.4656(3) 0.4635(7) 0.6720(2) 0.050(2) Uani 1 1 d D . . . .
H10 H 0.4901(15) 0.475(7) 0.6951(10) 0.074 Uiso 1 1 d DR . . . .
O2 O 0.3114(3) 0.5073(7) 0.4761(3) 0.052(2) Uani 1 1 d D . . . .
H2 H 0.292(3) 0.459(3) 0.479(4) 0.078 Uiso 1 1 d DR . . . .
N3 N 0.5784(3) 0.6871(8) 0.6698(3) 0.039(2) Uani 1 1 d . . . . .
C11 C 0.4434(4) 0.0821(10) 0.5809(4) 0.044(3) Uani 1 1 d . . . . .
H11A H 0.4534 0.0580 0.6138 0.052 Uiso 1 1 calc R . . . .
H11B H 0.4125 0.0613 0.5660 0.052 Uiso 1 1 calc R . . . .
N2 N 0.4237(3) 0.2818(8) 0.6043(3) 0.047(2) Uani 1 1 d . . . . .
C18 C 0.5634(4) 0.8952(10) 0.6382(4) 0.043(3) Uani 1 1 d . . . . .
H18A H 0.5430 0.9110 0.6540 0.052 Uiso 1 1 calc R . . . .
H18B H 0.5928 0.9140 0.6603 0.052 Uiso 1 1 calc R . . . .
C17 C 0.5122(4) 0.7263(9) 0.5982(4) 0.040(2) Uani 1 1 d . . . . .
H17A H 0.4939 0.7651 0.6128 0.048 Uiso 1 1 calc R . . . .
H17B H 0.5031 0.7550 0.5658 0.048 Uiso 1 1 calc R . . . .
O17 O 0.6101(3) 0.3255(7) 0.7456(3) 0.058(2) Uani 1 1 d . . . . .
C38 C 0.4411(5) 0.8768(11) 0.6793(4) 0.060(3) Uani 1 1 d . . . . .
H38 H 0.4623 0.8507 0.6678 0.072 Uiso 1 1 calc R . . . .
C7 C 0.4167(4) 0.7302(9) 0.4398(4) 0.039(2) Uani 1 1 d . . . . .
H7A H 0.4105 0.7754 0.4108 0.047 Uiso 1 1 calc R . . . .
H7B H 0.4461 0.7515 0.4613 0.047 Uiso 1 1 calc R . . . .
C12 C 0.4482(4) 0.2168(9) 0.5786(4) 0.040(2) Uani 1 1 d . . . . .
C19 C 0.5881(4) 0.7375(9) 0.5951(4) 0.042(3) Uani 1 1 d . . . . .
H19A H 0.5750 0.7787 0.5651 0.050 Uiso 1 1 calc R . . . .
H19B H 0.6178 0.7676 0.6109 0.050 Uiso 1 1 calc R . . . .
C27 C 0.6493(4) 0.1013(11) 0.6875(4) 0.053(3) Uani 1 1 d . . . . .
H27 H 0.6259 0.1016 0.6585 0.063 Uiso 1 1 calc R . . . .
C20 C 0.5613(4) 0.7624(10) 0.6256(4) 0.041(3) Uani 1 1 d . . . . .
C36 C 0.4166(7) 1.0163(11) 0.7239(6) 0.075(5) Uani 1 1 d . . . . .
H36 H 0.4205 1.0854 0.7417 0.090 Uiso 1 1 calc R . . . .
C6 C 0.3752(4) 0.8999(10) 0.4575(4) 0.044(3) Uani 1 1 d . . . . .
H6A H 0.3569 0.9185 0.4249 0.053 Uiso 1 1 calc R . . . .
H6B H 0.3593 0.9239 0.4774 0.053 Uiso 1 1 calc R . . . .
N1 N 0.3422(3) 0.6957(8) 0.4394(3) 0.040(2) Uani 1 1 d . . . . .
C8 C 0.4026(4) 0.7306(10) 0.5148(3) 0.040(2) Uani 1 1 d . . . . .
H8A H 0.4310 0.7689 0.5300 0.049 Uiso 1 1 calc R . . . .
H8B H 0.3832 0.7580 0.5302 0.049 Uiso 1 1 calc R . . . .
C10 C 0.4300(4) 0.2573(10) 0.5259(4) 0.045(3) Uani 1 1 d . . . . .
H10A H 0.4513 0.2375 0.5118 0.054 Uiso 1 1 calc R . . . .
H10B H 0.4031 0.2138 0.5089 0.054 Uiso 1 1 calc R . . . .
C37 C 0.4493(7) 0.9794(13) 0.7068(5) 0.076(5) Uani 1 1 d . . . . .
H37 H 0.4753 1.0220 0.7137 0.091 Uiso 1 1 calc R . . . .
C9 C 0.4969(4) 0.2535(10) 0.6012(4) 0.043(3) Uani 1 1 d . . . . .
H9A H 0.5093 0.2216 0.6331 0.051 Uiso 1 1 calc R . . . .
H9B H 0.5129 0.2197 0.5831 0.051 Uiso 1 1 calc R . . . .
C5 C 0.3834(4) 0.7657(10) 0.4623(4) 0.043(3) Uani 1 1 d . . . . .
C33 C 0.4031(4) 0.8133(12) 0.6686(4) 0.054(3) Uani 1 1 d . . . . .
C35 C 0.3802(6) 0.9520(13) 0.7143(5) 0.069(4) Uani 1 1 d . . . . .
H35 H 0.3593 0.9754 0.7266 0.083 Uiso 1 1 calc R . . . .
C26 C 0.6497(4) 0.1853(11) 0.7207(4) 0.051(3) Uani 1 1 d . . . . .
C21 C 0.5509(4) 0.6956(10) 0.6987(4) 0.043(3) Uani 1 1 d . . . . .
H21A H 0.5201 0.6974 0.6779 0.052 Uiso 1 1 calc R . . . .
H21B H 0.5575 0.7694 0.7165 0.052 Uiso 1 1 calc R . . . .
O19 O 0.3618(4) 0.6474(11) 0.6340(5) 0.106(5) Uani 1 1 d . . . . .
C25 C 0.6146(4) 0.2740(10) 0.7107(4) 0.048(3) Uani 1 1 d . . . . .
C2 C 0.3216(4) 0.7147(10) 0.3875(4) 0.045(3) Uani 1 1 d . . . . .
H2A H 0.3446 0.7262 0.3748 0.054 Uiso 1 1 calc R . . . .
H2B H 0.3037 0.7861 0.3812 0.054 Uiso 1 1 calc R . . . .
C28 C 0.6818(5) 0.0170(12) 0.6951(6) 0.069(4) Uani 1 1 d . . . . .
H28 H 0.6799 -0.0396 0.6721 0.082 Uiso 1 1 calc R . . . .
C1 C 0.2931(4) 0.6099(11) 0.3629(4) 0.054(3) Uani 1 1 d D . . . .
H1A H 0.2682 0.6029 0.3729 0.065 Uiso 1 1 calc R . . . .
H1B H 0.2819 0.6211 0.3288 0.065 Uiso 1 1 calc R . . . .
C23 C 0.6261(4) 0.7089(10) 0.6981(4) 0.045(3) Uani 1 1 d . . . . .
H23A H 0.6286 0.7597 0.7248 0.054 Uiso 1 1 calc R . . . .
H23B H 0.6390 0.7507 0.6785 0.054 Uiso 1 1 calc R . . . .
C29 C 0.7177(6) 0.0188(14) 0.7382(6) 0.079(5) Uani 1 1 d . . . . .
H29 H 0.7407 -0.0352 0.7440 0.095 Uiso 1 1 calc R . . . .
C22 C 0.5585(4) 0.5922(9) 0.7329(4) 0.049(3) Uani 1 1 d D . . . .
H22A H 0.5877 0.5971 0.7574 0.059 Uiso 1 1 calc R . . . .
H22B H 0.5370 0.5939 0.7480 0.059 Uiso 1 1 calc R . . . .
C34 C 0.3726(5) 0.8505(12) 0.6863(4) 0.062(3) Uani 1 1 d . . . . .
H34 H 0.3466 0.8080 0.6796 0.074 Uiso 1 1 calc R . . . .
C4 C 0.3069(4) 0.6194(10) 0.4952(4) 0.049(3) Uani 1 1 d D . . . .
H4A H 0.3308 0.6315 0.5255 0.059 Uiso 1 1 calc R . . . .
H4B H 0.2792 0.6230 0.5000 0.059 Uiso 1 1 calc R . . . .
C32 C 0.3958(5) 0.7041(12) 0.6390(4) 0.056(3) Uani 1 1 d . . . . .
C3 C 0.3081(4) 0.7129(11) 0.4607(4) 0.049(3) Uani 1 1 d . . . . .
H3A H 0.3132 0.7892 0.4768 0.059 Uiso 1 1 calc R . . . .
H3B H 0.2794 0.7163 0.4353 0.059 Uiso 1 1 calc R . . . .
C15 C 0.4400(5) 0.2591(11) 0.6560(4) 0.057(3) Uani 1 1 d . . . . .
H15A H 0.4690 0.2227 0.6656 0.068 Uiso 1 1 calc R . . . .
H15B H 0.4205 0.2027 0.6625 0.068 Uiso 1 1 calc R . . . .
C24 C 0.6519(5) 0.5950(11) 0.7165(4) 0.057(3) Uani 1 1 d D . . . .
H24A H 0.6832 0.6117 0.7265 0.069 Uiso 1 1 calc R . . . .
H24B H 0.6463 0.5677 0.7440 0.069 Uiso 1 1 calc R . . . .
C16 C 0.4432(5) 0.3691(11) 0.6854(4) 0.056(3) Uani 1 1 d D . . . .
H16A H 0.4138 0.3951 0.6816 0.067 Uiso 1 1 calc R . . . .
H16B H 0.4589 0.3502 0.7186 0.067 Uiso 1 1 calc R . . . .
C13 C 0.3761(4) 0.2621(11) 0.5814(5) 0.058(3) Uani 1 1 d . . . . .
H13A H 0.3686 0.1847 0.5903 0.070 Uiso 1 1 calc R . . . .
H13B H 0.3677 0.2636 0.5472 0.070 Uiso 1 1 calc R . . . .
C31 C 0.6862(5) 0.1822(14) 0.7636(5) 0.068(4) Uani 1 1 d . . . . .
H31 H 0.6879 0.2376 0.7869 0.082 Uiso 1 1 calc R . . . .
C30 C 0.7186(5) 0.1020(15) 0.7721(6) 0.078(4) Uani 1 1 d . . . . .
H30 H 0.7421 0.1024 0.8011 0.094 Uiso 1 1 calc R . . . .
C14 C 0.3510(4) 0.3583(11) 0.5964(5) 0.059(3) Uani 1 1 d D . . . .
H14A H 0.3197 0.3533 0.5775 0.070 Uiso 1 1 calc R . . . .
H14B H 0.3552 0.3491 0.6295 0.070 Uiso 1 1 calc R . . . .
Dy1 Dy 0.37496(2) 0.48131(5) 0.45505(2) 0.03888(19) Uani 1 1 d D . . . .
O3 O 0.4160(2) 0.6088(6) 0.4292(2) 0.0399(17) Uani 1 1 d . . . . .
O12 O 0.5898(3) 0.6145(6) 0.5868(2) 0.0433(17) Uani 1 1 d . . . . .
C43 C 0.2352(5) -0.0504(12) 0.4106(5) 0.086(4) Uani 1 1 d D U . . .
H43 H 0.2208 -0.1199 0.4132 0.104 Uiso 1 1 calc R . . . .
C40 C 0.2786(4) 0.1535(10) 0.4060(5) 0.110(5) Uani 1 1 d D U . . .
C42 C 0.2270(5) -0.0066(11) 0.3643(5) 0.089(4) Uani 1 1 d D U . . .
H42 H 0.2081 -0.0445 0.3372 0.107 Uiso 1 1 calc R . . . .
C44 C 0.2636(6) 0.0032(14) 0.4534(5) 0.114(5) Uani 1 1 d D U . . .
H44 H 0.2663 -0.0297 0.4824 0.136 Uiso 1 1 calc R . . . .
C41 C 0.2502(4) 0.1015(11) 0.3628(5) 0.111(5) Uani 1 1 d D U . . .
H41 H 0.2467 0.1367 0.3339 0.133 Uiso 1 1 calc R . . . .
O21 O 0.2900(8) 0.3173(18) 0.3650(6) 0.251(14) Uani 1 1 d D U . . .
C45 C 0.2879(6) 0.1069(16) 0.4520(5) 0.145(7) Uani 1 1 d D U . . .
H45 H 0.3083 0.1414 0.4791 0.174 Uiso 1 1 calc R . . . .
C39 C 0.3026(5) 0.2622(12) 0.4045(5) 0.137(8) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy3 Dy2 3.8061(13) . ?
Dy3 O11 2.322(7) . ?
Dy3 O7 2.259(7) . ?
Dy3 O16 2.389(7) . ?
Dy3 O14 2.388(9) . ?
Dy3 O15 2.489(7) . ?
Dy3 N3 2.589(9) . ?
Dy3 Dy1 3.7690(11) 5_666 ?
Dy3 O3 2.309(6) 5_666 ?
Dy3 O12 2.308(7) . ?
Dy2 O11 2.304(7) . ?
Dy2 O6 2.302(7) . ?
Dy2 O7 2.319(7) . ?
Dy2 O4 2.255(7) . ?
Dy2 O18 2.393(7) . ?
Dy2 O9 2.429(8) . ?
Dy2 O10 2.447(7) . ?
Dy2 N2 2.617(9) . ?
Dy2 Dy1 3.7798(15) . ?
O8 H8 0.8200 . ?
O8 C11 1.390(13) . ?
O11 C17 1.411(12) . ?
O6 C10 1.412(13) . ?
O6 Dy1 2.301(7) . ?
O13 H13 0.8200 . ?
O13 C18 1.426(13) . ?
O5 H5 0.8200 . ?
O5 C6 1.435(14) . ?
O7 C9 1.406(13) . ?
O4 C8 1.408(13) . ?
O4 Dy1 2.339(7) . ?
O18 C32 1.271(14) . ?
O16 C25 1.261(13) . ?
O9 H9 0.856(10) . ?
O9 C14 1.418(14) . ?
O14 H14 0.856(10) . ?
O14 C24 1.395(14) . ?
O20 Dy1 2.413(7) . ?
O20 C39 1.275(9) . ?
O1 H1 0.849(9) . ?
O1 C1 1.442(14) . ?
O1 Dy1 2.430(8) . ?
O15 H15 0.853(10) . ?
O15 C22 1.450(13) . ?
O10 H10 0.856(10) . ?
O10 C16 1.433(14) . ?
O2 H2 0.853(10) . ?
O2 C4 1.419(13) . ?
O2 Dy1 2.404(8) . ?
N3 C20 1.508(13) . ?
N3 C21 1.475(13) . ?
N3 C23 1.493(14) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.528(15) . ?
N2 C12 1.499(13) . ?
N2 C15 1.480(14) . ?
N2 C13 1.464(16) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C20 1.538(15) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C20 1.562(15) . ?
O17 C25 1.264(14) . ?
C38 H38 0.9300 . ?
C38 C37 1.391(18) . ?
C38 C33 1.362(19) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C5 1.538(14) . ?
C7 O3 1.402(12) . ?
C12 C10 1.554(14) . ?
C12 C9 1.537(16) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.518(14) . ?
C19 O12 1.412(13) . ?
C27 H27 0.9300 . ?
C27 C26 1.379(17) . ?
C27 C28 1.377(19) . ?
C36 H36 0.9300 . ?
C36 C37 1.41(2) . ?
C36 C35 1.33(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.532(16) . ?
N1 C5 1.491(14) . ?
N1 C2 1.483(13) . ?
N1 C3 1.493(13) . ?
N1 Dy1 2.611(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C5 1.532(14) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C37 H37 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C33 C34 1.363(17) . ?
C33 C32 1.490(17) . ?
C35 H35 0.9300 . ?
C35 C34 1.390(19) . ?
C26 C25 1.465(17) . ?
C26 C31 1.402(18) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.519(15) . ?
O19 C32 1.243(16) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.517(16) . ?
C28 H28 0.9300 . ?
C28 C29 1.40(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.523(16) . ?
C29 H29 0.9300 . ?
C29 C30 1.38(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C34 H34 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.495(16) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.508(17) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.526(17) . ?
C31 H31 0.9300 . ?
C31 C30 1.34(2) . ?
C30 H30 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
Dy1 Dy3 3.7691(11) 5_666 ?
Dy1 O3 2.290(7) . ?
Dy1 O12 2.279(7) 5_666 ?
O3 Dy3 2.309(6) 5_666 ?
O12 Dy1 2.279(7) 5_666 ?
C43 H43 0.9300 . ?
C43 C42 1.419(9) . ?
C43 C44 1.420(9) . ?
C40 C41 1.421(9) . ?
C40 C45 1.415(9) . ?
C40 C39 1.464(9) . ?
C42 H42 0.9300 . ?
C42 C41 1.445(9) . ?
C44 H44 0.9300 . ?
C44 C45 1.422(9) . ?
C41 H41 0.9300 . ?
O21 C39 1.277(9) . ?
C45 H45 0.9300 . ?

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
O11 Dy3 Dy2 34.47(17) . . ?
O11 Dy3 O16 144.0(3) . . ?
O11 Dy3 O14 136.0(2) . . ?
O11 Dy3 O15 88.7(3) . . ?
O11 Dy3 N3 68.0(3) . . ?
O11 Dy3 Dy1 102.69(17) . 5_666 ?
O7 Dy3 Dy2 34.27(18) . . ?
O7 Dy3 O11 67.4(3) . . ?
O7 Dy3 O16 80.1(3) . . ?
O7 Dy3 O14 151.7(3) . . ?
O7 Dy3 O15 84.1(3) . . ?
O7 Dy3 N3 126.2(3) . . ?
O7 Dy3 Dy1 116.94(16) . 5_666 ?
O7 Dy3 O3 88.2(2) . 5_666 ?
O7 Dy3 O12 126.3(2) . . ?
O16 Dy3 Dy2 110.15(19) . . ?
O16 Dy3 O15 72.7(2) . . ?
O16 Dy3 N3 126.5(3) . . ?
O16 Dy3 Dy1 105.47(18) . 5_666 ?
O14 Dy3 Dy2 157.4(2) . . ?
O14 Dy3 O16 72.5(3) . . ?
O14 Dy3 O15 81.3(3) . . ?
O14 Dy3 N3 68.7(3) . . ?
O14 Dy3 Dy1 78.0(2) . 5_666 ?
O15 Dy3 Dy2 78.4(2) . . ?
O15 Dy3 N3 66.4(2) . . ?
O15 Dy3 Dy1 158.6(2) . 5_666 ?
N3 Dy3 Dy2 94.0(2) . . ?
N3 Dy3 Dy1 100.83(19) . 5_666 ?
Dy1 Dy3 Dy2 120.94(3) 5_666 . ?
O3 Dy3 Dy2 107.94(19) 5_666 . ?
O3 Dy3 O11 110.8(3) 5_666 . ?
O3 Dy3 O16 81.9(2) 5_666 . ?
O3 Dy3 O14 94.6(3) 5_666 . ?
O3 Dy3 O15 154.3(2) 5_666 . ?
O3 Dy3 N3 135.6(3) 5_666 . ?
O3 Dy3 Dy1 34.81(17) 5_666 5_666 ?
O12 Dy3 Dy2 108.08(19) . . ?
O12 Dy3 O11 77.8(3) . . ?
O12 Dy3 O16 136.5(3) . . ?
O12 Dy3 O14 80.2(3) . . ?
O12 Dy3 O15 135.8(2) . . ?
O12 Dy3 N3 69.5(2) . . ?
O12 Dy3 Dy1 34.49(17) . 5_666 ?
O12 Dy3 O3 67.1(2) . 5_666 ?
O11 Dy2 Dy3 34.79(17) . . ?
O11 Dy2 O7 66.7(3) . . ?
O11 Dy2 O18 82.3(3) . . ?
O11 Dy2 O9 156.1(3) . . ?
O11 Dy2 O10 90.6(3) . . ?
O11 Dy2 N2 134.1(3) . . ?
O11 Dy2 Dy1 107.98(17) . . ?
O6 Dy2 Dy3 100.7(2) . . ?
O6 Dy2 O11 111.4(3) . . ?
O6 Dy2 O7 77.5(3) . . ?
O6 Dy2 O18 146.6(3) . . ?
O6 Dy2 O9 88.7(3) . . ?
O6 Dy2 O10 134.6(3) . . ?
O6 Dy2 N2 67.6(3) . . ?
O6 Dy2 Dy1 34.78(18) . . ?
O7 Dy2 Dy3 33.26(17) . . ?
O7 Dy2 O18 135.0(3) . . ?
O7 Dy2 O9 133.0(3) . . ?
O7 Dy2 O10 75.8(3) . . ?
O7 Dy2 N2 68.6(3) . . ?
O7 Dy2 Dy1 107.58(16) . . ?
O4 Dy2 Dy3 115.86(18) . . ?
O4 Dy2 O11 88.1(3) . . ?
O4 Dy2 O6 69.0(3) . . ?
O4 Dy2 O7 126.6(2) . . ?
O4 Dy2 O18 81.7(3) . . ?
O4 Dy2 O9 87.2(3) . . ?
O4 Dy2 O10 154.1(3) . . ?
O4 Dy2 N2 128.0(3) . . ?
O4 Dy2 Dy1 35.36(18) . . ?
O18 Dy2 Dy3 106.4(2) . . ?
O18 Dy2 O9 73.8(3) . . ?
O18 Dy2 O10 72.5(3) . . ?
O18 Dy2 N2 125.1(2) . . ?
O18 Dy2 Dy1 112.81(19) . . ?
O9 Dy2 Dy3 156.9(2) . . ?
O9 Dy2 O10 83.6(3) . . ?
O9 Dy2 N2 64.7(3) . . ?
O9 Dy2 Dy1 80.8(2) . . ?
O10 Dy2 Dy3 74.7(2) . . ?
O10 Dy2 N2 68.7(3) . . ?
O10 Dy2 Dy1 161.1(2) . . ?
N2 Dy2 Dy3 99.3(2) . . ?
N2 Dy2 Dy1 94.8(2) . . ?
Dy1 Dy2 Dy3 118.62(3) . . ?
C11 O8 H8 109.5 . . ?
Dy2 O11 Dy3 110.7(3) . . ?
C17 O11 Dy3 117.7(6) . . ?
C17 O11 Dy2 129.5(6) . . ?
C10 O6 Dy2 119.4(6) . . ?
C10 O6 Dy1 128.8(6) . . ?
Dy1 O6 Dy2 110.4(3) . . ?
C18 O13 H13 109.5 . . ?
C6 O5 H5 109.5 . . ?
Dy3 O7 Dy2 112.5(3) . . ?
C9 O7 Dy3 127.1(7) . . ?
C9 O7 Dy2 119.9(6) . . ?
Dy2 O4 Dy1 110.7(3) . . ?
C8 O4 Dy2 128.9(6) . . ?
C8 O4 Dy1 120.2(6) . . ?
C32 O18 Dy2 136.1(8) . . ?
C25 O16 Dy3 128.7(7) . . ?
Dy2 O9 H9 123(2) . . ?
C14 O9 Dy2 125.4(7) . . ?
C14 O9 H9 109(2) . . ?
Dy3 O14 H14 127(2) . . ?
C24 O14 Dy3 120.2(7) . . ?
C24 O14 H14 109(2) . . ?
C39 O20 Dy1 129.1(8) . . ?
C1 O1 H1 108.7(18) . . ?
C1 O1 Dy1 120.3(6) . . ?
Dy1 O1 H1 130.9(18) . . ?
Dy3 O15 H15 129.3(18) . . ?
C22 O15 Dy3 121.4(5) . . ?
C22 O15 H15 108.7(18) . . ?
Dy2 O10 H10 133(2) . . ?
C16 O10 Dy2 115.1(7) . . ?
C16 O10 H10 107(2) . . ?
C4 O2 H2 108.9(19) . . ?
C4 O2 Dy1 116.6(6) . . ?
Dy1 O2 H2 133(2) . . ?
C20 N3 Dy3 98.3(6) . . ?
C21 N3 Dy3 108.4(6) . . ?
C21 N3 C20 112.8(8) . . ?
C21 N3 C23 112.5(8) . . ?
C23 N3 Dy3 111.5(6) . . ?
C23 N3 C20 112.6(8) . . ?
O8 C11 H11A 108.9 . . ?
O8 C11 H11B 108.9 . . ?
O8 C11 C12 113.6(9) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C12 N2 Dy2 98.8(6) . . ?
C15 N2 Dy2 111.0(7) . . ?
C15 N2 C12 114.5(9) . . ?
C13 N2 Dy2 108.4(7) . . ?
C13 N2 C12 110.8(9) . . ?
C13 N2 C15 112.4(9) . . ?
O13 C18 H18A 109.0 . . ?
O13 C18 H18B 109.0 . . ?
O13 C18 C20 112.9(8) . . ?
H18A C18 H18B 107.8 . . ?
C20 C18 H18A 109.0 . . ?
C20 C18 H18B 109.0 . . ?
O11 C17 H17A 108.9 . . ?
O11 C17 H17B 108.9 . . ?
O11 C17 C20 113.5(9) . . ?
H17A C17 H17B 107.7 . . ?
C20 C17 H17A 108.9 . . ?
C20 C17 H17B 108.9 . . ?
C37 C38 H38 118.9 . . ?
C33 C38 H38 118.9 . . ?
C33 C38 C37 122.2(14) . . ?
H7A C7 H7B 107.7 . . ?
C5 C7 H7A 108.9 . . ?
C5 C7 H7B 108.9 . . ?
O3 C7 H7A 108.9 . . ?
O3 C7 H7B 108.9 . . ?
O3 C7 C5 113.5(9) . . ?
C11 C12 C10 109.3(9) . . ?
C11 C12 C9 110.6(9) . . ?
N2 C12 C11 112.3(9) . . ?
N2 C12 C10 108.7(9) . . ?
N2 C12 C9 107.5(9) . . ?
C9 C12 C10 108.5(9) . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
O12 C19 H19A 109.4 . . ?
O12 C19 H19B 109.4 . . ?
O12 C19 C20 111.0(9) . . ?
C26 C27 H27 118.2 . . ?
C28 C27 H27 118.2 . . ?
C28 C27 C26 123.6(13) . . ?
N3 C20 C18 110.9(8) . . ?
N3 C20 C17 107.3(8) . . ?
N3 C20 C19 109.4(9) . . ?
C18 C20 C17 109.1(9) . . ?
C19 C20 C18 110.4(9) . . ?
C19 C20 C17 109.7(9) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.8(13) . . ?
O5 C6 H6A 109.2 . . ?
O5 C6 H6B 109.2 . . ?
O5 C6 C5 111.8(9) . . ?
H6A C6 H6B 107.9 . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C5 N1 Dy1 99.5(6) . . ?
C2 N1 C5 113.2(8) . . ?
C2 N1 C3 109.1(8) . . ?
C2 N1 Dy1 108.7(6) . . ?
C3 N1 C5 114.7(8) . . ?
C3 N1 Dy1 111.3(6) . . ?
O4 C8 H8A 109.4 . . ?
O4 C8 H8B 109.4 . . ?
O4 C8 C5 111.1(9) . . ?
H8A C8 H8B 108.0 . . ?
C5 C8 H8A 109.4 . . ?
C5 C8 H8B 109.4 . . ?
O6 C10 C12 113.0(8) . . ?
O6 C10 H10A 109.0 . . ?
O6 C10 H10B 109.0 . . ?
C12 C10 H10A 109.0 . . ?
C12 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C38 C37 C36 117.5(16) . . ?
C38 C37 H37 121.2 . . ?
C36 C37 H37 121.2 . . ?
O7 C9 C12 112.0(9) . . ?
O7 C9 H9A 109.2 . . ?
O7 C9 H9B 109.2 . . ?
C12 C9 H9A 109.2 . . ?
C12 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C6 C5 C7 109.9(9) . . ?
C6 C5 C8 110.1(9) . . ?
N1 C5 C7 108.7(8) . . ?
N1 C5 C6 112.4(9) . . ?
N1 C5 C8 107.5(9) . . ?
C8 C5 C7 108.1(9) . . ?
C38 C33 C34 118.7(13) . . ?
C38 C33 C32 120.2(11) . . ?
C34 C33 C32 121.0(13) . . ?
C36 C35 H35 119.2 . . ?
C36 C35 C34 121.6(14) . . ?
C34 C35 H35 119.2 . . ?
C27 C26 C25 121.4(11) . . ?
C27 C26 C31 115.8(12) . . ?
C31 C26 C25 122.7(12) . . ?
N3 C21 H21A 109.2 . . ?
N3 C21 H21B 109.2 . . ?
N3 C21 C22 112.2(9) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
O16 C25 O17 124.3(11) . . ?
O16 C25 C26 118.1(10) . . ?
O17 C25 C26 117.6(10) . . ?
N1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
N1 C2 C1 111.3(9) . . ?
H2A C2 H2B 108.0 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C27 C28 H28 120.9 . . ?
C27 C28 C29 118.3(15) . . ?
C29 C28 H28 120.9 . . ?
O1 C1 C2 108.0(10) . . ?
O1 C1 H1A 110.1 . . ?
O1 C1 H1B 110.1 . . ?
C2 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
N3 C23 H23A 109.0 . . ?
N3 C23 H23B 109.0 . . ?
N3 C23 C24 113.1(9) . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 119.1(15) . . ?
C30 C29 H29 120.5 . . ?
O15 C22 C21 107.6(8) . . ?
O15 C22 H22A 110.2 . . ?
O15 C22 H22B 110.2 . . ?
C21 C22 H22A 110.2 . . ?
C21 C22 H22B 110.2 . . ?
H22A C22 H22B 108.5 . . ?
C33 C34 C35 120.1(14) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
O2 C4 H4A 110.1 . . ?
O2 C4 H4B 110.1 . . ?
O2 C4 C3 107.8(9) . . ?
H4A C4 H4B 108.5 . . ?
C3 C4 H4A 110.1 . . ?
C3 C4 H4B 110.1 . . ?
O18 C32 C33 119.0(12) . . ?
O19 C32 O18 125.3(11) . . ?
O19 C32 C33 115.6(11) . . ?
N1 C3 H3A 108.4 . . ?
N1 C3 H3B 108.4 . . ?
C4 C3 N1 115.4(9) . . ?
C4 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
H3A C3 H3B 107.5 . . ?
N2 C15 H15A 108.8 . . ?
N2 C15 H15B 108.8 . . ?
N2 C15 C16 113.9(10) . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
O14 C24 C23 112.4(10) . . ?
O14 C24 H24A 109.1 . . ?
O14 C24 H24B 109.1 . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
O10 C16 C15 111.7(9) . . ?
O10 C16 H16A 109.3 . . ?
O10 C16 H16B 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
N2 C13 H13A 109.6 . . ?
N2 C13 H13B 109.6 . . ?
N2 C13 C14 110.1(10) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
C26 C31 H31 118.9 . . ?
C30 C31 C26 122.3(14) . . ?
C30 C31 H31 118.9 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.0(15) . . ?
C31 C30 H30 119.5 . . ?
O9 C14 C13 106.6(9) . . ?
O9 C14 H14A 110.4 . . ?
O9 C14 H14B 110.4 . . ?
C13 C14 H14A 110.4 . . ?
C13 C14 H14B 110.4 . . ?
H14A C14 H14B 108.6 . . ?
Dy3 Dy1 Dy2 118.71(3) 5_666 . ?
O6 Dy1 Dy3 108.08(19) . 5_666 ?
O6 Dy1 Dy2 34.81(18) . . ?
O6 Dy1 O4 67.6(3) . . ?
O6 Dy1 O20 82.3(3) . . ?
O6 Dy1 O1 156.4(3) . . ?
O6 Dy1 O2 100.6(3) . . ?
O6 Dy1 N1 135.0(3) . . ?
O4 Dy1 Dy3 108.46(17) . 5_666 ?
O4 Dy1 Dy2 33.92(18) . . ?
O4 Dy1 O20 135.3(3) . . ?
O4 Dy1 O1 135.6(2) . . ?
O4 Dy1 O2 82.8(3) . . ?
O4 Dy1 N1 68.0(3) . . ?
O20 Dy1 Dy3 112.03(18) . 5_666 ?
O20 Dy1 Dy2 106.8(2) . . ?
O20 Dy1 O1 76.3(3) . . ?
O20 Dy1 N1 126.6(3) . . ?
O1 Dy1 Dy3 71.8(2) . 5_666 ?
O1 Dy1 Dy2 165.11(19) . . ?
O1 Dy1 N1 67.6(2) . . ?
O2 Dy1 Dy3 151.3(2) . 5_666 ?
O2 Dy1 Dy2 85.6(2) . . ?
O2 Dy1 O20 70.7(3) . . ?
O2 Dy1 O1 81.7(3) . . ?
O2 Dy1 N1 66.4(3) . . ?
N1 Dy1 Dy3 92.80(18) . 5_666 ?
N1 Dy1 Dy2 100.15(18) . . ?
O3 Dy1 Dy3 35.14(17) . 5_666 ?
O3 Dy1 Dy2 98.68(18) . . ?
O3 Dy1 O6 109.1(3) . . ?
O3 Dy1 O4 76.6(2) . . ?
O3 Dy1 O20 146.8(2) . . ?
O3 Dy1 O1 84.6(3) . . ?
O3 Dy1 O2 133.4(3) . . ?
O3 Dy1 N1 67.1(3) . . ?
O12 Dy1 Dy3 35.00(18) 5_666 5_666 ?
O12 Dy1 Dy2 114.08(19) 5_666 . ?
O12 Dy1 O6 86.8(3) 5_666 . ?
O12 Dy1 O4 126.0(3) 5_666 . ?
O12 Dy1 O20 82.2(3) 5_666 . ?
O12 Dy1 O1 80.7(3) 5_666 . ?
O12 Dy1 O2 150.5(3) 5_666 . ?
O12 Dy1 N1 126.4(3) 5_666 . ?
O12 Dy1 O3 67.9(3) 5_666 . ?
C7 O3 Dy3 127.7(6) . 5_666 ?
C7 O3 Dy1 119.7(6) . . ?
Dy1 O3 Dy3 110.1(3) . 5_666 ?
C19 O12 Dy3 119.9(6) . . ?
C19 O12 Dy1 128.6(6) . 5_666 ?
Dy1 O12 Dy3 110.5(3) 5_666 . ?
C42 C43 H43 117.3 . . ?
C42 C43 C44 125.3(11) . . ?
C44 C43 H43 117.3 . . ?
C41 C40 C39 119.3(10) . . ?
C45 C40 C41 125.9(9) . . ?
C45 C40 C39 114.7(9) . . ?
C43 C42 H42 122.7 . . ?
C43 C42 C41 114.6(10) . . ?
C41 C42 H42 122.7 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(11) . . ?
C45 C44 H44 119.9 . . ?
C40 C41 C42 119.2(10) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C40 C45 C44 114.6(10) . . ?
C40 C45 H45 122.7 . . ?
C44 C45 H45 122.7 . . ?
O20 C39 C40 119.9(10) . . ?
O20 C39 O21 123.6(12) . . ?
O21 C39 C40 116.4(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'



#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
_audit_block_doi                 10.5517/ccdc.csd.cc1nv7rh
_database_code_depnum_ccdc_archive 'CCDC 1544567'
_audit_update_record             
;
2017-07-14 deposited with the CCDC.
2017-07-17 downloaded from the CCDC.
;
_audit_creation_date             2017-07-03
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.06.29 svn.r3433 for OlexSys, GUI svn.r5356)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H132 N6 O42 Tb6,2(H2 O),C7 H8'
_chemical_formula_sum            'C97 H144 N6 O44 Tb6'
_chemical_formula_weight         3051.74
_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'
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'

_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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   26.742(4)
_cell_length_b                   26.742(4)
_cell_length_c                   78.391(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     48548(17)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    25920
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.000
_cell_measurement_theta_min      0.917
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.967
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             25920
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            21200
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         0.917
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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                18469
_reflns_number_total             21200
_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.

Some large electron peaks due to a solvent toluene molecule(s) was found
in the unit cell. As we failed to model them properly, the rest molecules
were refined without the effect of the solvent molecule(s) by the Platon
squeeze technique. Despite using Platon squeeze for smoothing the residual
electron densities, some peaks having electron densities greater than 1.0
are still observed.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.182
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1331
_refine_ls_number_reflns         21200
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+399.0363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0911
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H10 of O10, H13 of O13, H21 of O21, H7 of O7, All C(H,H)
  groups
 At 1.5 times of:
  H34 of O34, H25 of O25, H12 of O12, H38 of O38, H6AA of O6AA, H37 of O37,
  H4 of O4, H30A of O30, H3 of O3, H26A of O26, H20 of O20, H41A of O41, H17 of
  O17, H32 of O32
2. Restrained distances
 O37-H37
 0.85 with sigma of 0.01
 O4-H4
 0.85 with sigma of 0.01
 O30-H30A
 0.85 with sigma of 0.01
 O12-H12
 0.85 with sigma of 0.01
 O6AA-H6AA
 0.85 with sigma of 0.01
 O38-H38
 0.85 with sigma of 0.01
 O20-H20
 0.85 with sigma of 0.01
 O32-H32
 0.85 with sigma of 0.01
 O17-H17
 0.85 with sigma of 0.01
 O26-H26A
 0.85 with sigma of 0.01
 O3-H3
 0.85 with sigma of 0.01
 C48-H37
 1.880136 with sigma of 0.02
 Tb6-H37
 3.149753 with sigma of 0.02
 C6-H4
 1.874215 with sigma of 0.02
 Tb1-H4
 3.139343 with sigma of 0.02
 C87-H30A
 1.888347 with sigma of 0.02
 Tb4-H30A
 3.163259 with sigma of 0.02
 C36-H12
 1.888221 with sigma of 0.02
 Tb2-H12
 2.990153 with sigma of 0.02
 C74-H6AA
 1.903386 with sigma of 0.02
 Tb5-H6AA
 3.090232 with sigma of 0.02
 C46-H38
 1.895633 with sigma of 0.02
 Tb6-H38
 3.086148 with sigma of 0.02
 C23-H20
 1.889157 with sigma of 0.02
 Tb3-H20
 3.064817 with sigma of 0.02
 C89-H32
 1.893834 with sigma of 0.02
 Tb4-H32
 3.115626 with sigma of 0.02
 C21-H17
 1.89761 with sigma of 0.02
 Tb3-H17
 3.106099 with sigma of 0.02
 C72-H26A
 1.855448 with sigma of 0.02
 Tb5-H26A
 3.119408 with sigma of 0.02
 C8-H3
 1.87306 with sigma of 0.02
 Tb1-H3
 3.100557 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O25: within 2A with sigma of 0.0001 and sigma for terminal atoms of 0.002
Uanis(C38) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Riding coordinates:
 O13(H13), O21(H21), O7(H7), O10(H10)
4.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C48(H48A,H48B), C74(H74A,H74B), C47(H47A,H47B), C34(H34A,
 H34B), C71(H71A,H71B), C87(H87A,H87B), C36(H36A,H36B), C73(H73A,H73B),
 C51(H51A,H51B), C70(H70A,H70B), C21(H21A,H21B), C52(H52A,H52B), C33(H33A,H33B),
  C89(H89A,H89B), C68(H68A,H68B), C37(H37A,H37B), C88(H88A,H88B), C49(H49A,
 H49B), C17(H17A,H17B), C23(H23A,H23B), C22(H22A,H22B), C86(H86A,H86B),
 C20(H20A,H20B), C46(H46A,H46B), C83(H83A,H83B), C85(H85A,H85B), C16(H16A,H16B),
  C50(H50A,H50B), C72(H72A,H72B), C19(H19A,H19B), C67(H67A,H67B), C1(H1A,H1B),
 C31(H31A,H31B), C6(H6A,H6B), C8(H8A,H8B), C82(H82A,H82B), C2(H2A,H2B), C7(H7A,
 H7B), C38(H38A,H38B), C5(H5A,H5B), C4(H4A,H4B)
4.c Aromatic/amide H refined with riding coordinates:
 C30(H30), C26(H26), C60(H60), C57(H57), C62(H62), C61(H61), C15(H15),
 C81(H81), C59(H59), C58(H58), C14(H14), C64(H64), C42(H42), C63(H63), C44(H44),
  C28(H28), C77(H77), C45(H45), C43(H43), C11(H11), C55(H55), C41(H41),
 C27(H27), C29(H29), C12(H12A), C13(H13A), C78(H78), C79(H79), C80(H80),
 C56(H56)
4.d Tetrahedral OH refined with riding coordinates:
 O41(H41A), O34(H34)
4.e Idealised tetrahedral OH refined as rotating group:
 O25(H25)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Tb2 Tb 0.51699(2) 0.20117(2) 0.19650(2) 0.01353(6) Uani 1 1 d D . . . .
Tb6 Tb 0.52240(2) 0.32736(2) 0.33111(2) 0.01268(5) Uani 1 1 d D . . . .
Tb3 Tb 0.53310(2) 0.35035(2) 0.19258(2) 0.01382(6) Uani 1 1 d D . . . .
Tb4 Tb 0.29392(2) 0.50913(2) 0.33378(2) 0.01492(6) Uani 1 1 d D . . . .
Tb5 Tb 0.44961(2) 0.62779(2) 0.32898(2) 0.01652(6) Uani 1 1 d D . . . .
Tb1 Tb 0.37709(2) 0.55322(2) 0.16831(2) 0.01518(6) Uani 1 1 d D . . . .
O24 O 0.37471(14) 0.57413(14) 0.34790(4) 0.0176(7) Uani 1 1 d . . . . .
O36 O 0.47684(14) 0.33386(14) 0.30521(4) 0.0190(7) Uani 1 1 d . . . . .
O40 O 0.54438(14) 0.27229(14) 0.34927(4) 0.0168(7) Uani 1 1 d . . . . .
O11 O 0.59381(14) 0.21596(14) 0.17877(4) 0.0169(7) Uani 1 1 d . . . . .
O37 O 0.48117(15) 0.39147(14) 0.33586(5) 0.0207(7) Uani 1 1 d D . . . .
H37 H 0.4975(13) 0.4283(5) 0.3356(6) 0.031 Uiso 1 1 d DR . . . .
O29 O 0.47854(16) 0.61006(16) 0.30213(5) 0.0277(8) Uani 1 1 d . . . . .
O4 O 0.46615(15) 0.54454(15) 0.16445(5) 0.0253(8) Uani 1 1 d D . . . .
H4 H 0.4783(17) 0.529(2) 0.1719(2) 0.038 Uiso 1 1 d DR . . . .
O14 O 0.52661(14) 0.27291(14) 0.17773(4) 0.0166(7) Uani 1 1 d . . . . .
O30 O 0.20361(14) 0.41673(15) 0.32906(5) 0.0212(7) Uani 1 1 d D . . . .
H30A H 0.1689(6) 0.4097(12) 0.3272(6) 0.032 Uiso 1 1 d DR . . . .
O23 O 0.27421(15) 0.45317(14) 0.35963(4) 0.0216(7) Uani 1 1 d . . . . .
O27 O 0.45376(15) 0.69804(14) 0.34722(4) 0.0188(7) Uani 1 1 d . . . . .
O18 O 0.54394(14) 0.28697(14) 0.20995(4) 0.0157(7) Uani 1 1 d . . . . .
O12 O 0.47814(16) 0.09874(15) 0.19465(5) 0.0247(8) Uani 1 1 d D . . . .
H12 H 0.4591(19) 0.0756(7) 0.2028(2) 0.037 Uiso 1 1 d DR . . . .
O31 O 0.23958(14) 0.52915(14) 0.31489(4) 0.0184(7) Uani 1 1 d . . . . .
O6AA O 0.55590(15) 0.67321(15) 0.32973(5) 0.0235(8) Uani 1 1 d D . . . .
H6AA H 0.5755(10) 0.668(2) 0.3219(3) 0.035 Uiso 1 1 d DR . . . .
O38 O 0.42123(14) 0.24790(14) 0.33314(4) 0.0194(7) Uani 1 1 d D . . . .
H38 H 0.4028(12) 0.2204(14) 0.3261(4) 0.029 Uiso 1 1 d DR . . . .
O16 O 0.49499(14) 0.36305(15) 0.16654(4) 0.0204(7) Uani 1 1 d . . . . .
O19 O 0.60560(13) 0.41248(13) 0.21117(4) 0.0147(6) Uani 1 1 d . . . . .
O15 O 0.39851(15) 0.31204(17) 0.16766(5) 0.0282(8) Uani 1 1 d . . . . .
O33 O 0.36089(14) 0.57799(15) 0.31547(4) 0.0208(7) Uani 1 1 d . . . . .
O20 O 0.42961(14) 0.28286(15) 0.19470(4) 0.0214(7) Uani 1 1 d D . . . .
H20 H 0.4053(7) 0.274(2) 0.1865(2) 0.032 Uiso 1 1 d DR . . . .
O32 O 0.34759(15) 0.45470(15) 0.33219(5) 0.0219(7) Uani 1 1 d D . . . .
H32 H 0.346(2) 0.4317(15) 0.3403(2) 0.033 Uiso 1 1 d DR . . . .
O5 O 0.42562(17) 0.63008(15) 0.15020(4) 0.0252(8) Uani 1 1 d . . . . .
O17 O 0.49680(16) 0.41667(16) 0.19777(5) 0.0243(8) Uani 1 1 d D . . . .
H17 H 0.474(2) 0.425(2) 0.1926(4) 0.036 Uiso 1 1 d DR . . . .
O26 O 0.45543(15) 0.53956(15) 0.33305(5) 0.0263(8) Uani 1 1 d D . . . .
H26A H 0.4288(12) 0.5040(5) 0.3323(6) 0.039 Uiso 1 1 d DR . . . .
O9 O 0.46380(15) 0.16523(15) 0.22277(4) 0.0229(8) Uani 1 1 d . . . . .
O8 O 0.42194(17) 0.06915(16) 0.22302(5) 0.0279(8) Uani 1 1 d . . . . .
O28 O 0.56923(16) 0.62743(16) 0.30282(5) 0.0283(8) Uani 1 1 d . . . . .
O3 O 0.32473(15) 0.44749(15) 0.16483(5) 0.0260(8) Uani 1 1 d D . . . .
H3 H 0.2883(7) 0.4248(10) 0.1667(5) 0.039 Uiso 1 1 d DR . . . .
O1 O 0.43376(18) 0.46135(18) 0.18564(5) 0.0340(9) Uani 1 1 d . . . . .
O22 O 0.3045(2) 0.38989(19) 0.35656(6) 0.0408(11) Uani 1 1 d . . . . .
O13 O 0.41435(17) 0.1633(2) 0.19085(5) 0.0402(11) Uani 1 1 d . . . . .
H13 H 0.4041 0.1837 0.1966 0.048 Uiso 1 1 d R . . . .
O2 O 0.3958(2) 0.51512(18) 0.19367(5) 0.0373(10) Uani 1 1 d . . . . .
O35 O 0.38303(16) 0.27131(19) 0.30739(6) 0.0425(12) Uani 1 1 d . . . . .
N3 N 0.48289(18) 0.15914(17) 0.16539(5) 0.0198(9) Uani 1 1 d . . . . .
N4 N 0.47726(17) 0.31534(17) 0.36148(5) 0.0190(9) Uani 1 1 d . . . . .
O41 O 0.56706(18) 0.33631(18) 0.40087(5) 0.0349(10) Uani 1 1 d . . . . .
H41A H 0.5927 0.3698 0.3993 0.052 Uiso 1 1 calc R . . . .
O21 O 0.57319(18) 0.33700(18) 0.26181(4) 0.0303(9) Uani 1 1 d . . . . .
H21 H 0.5754 0.3492 0.2720 0.036 Uiso 1 1 d R . . . .
N2 N 0.49282(17) 0.34530(17) 0.22363(5) 0.0170(8) Uani 1 1 d . . . . .
N1 N 0.38841(18) 0.52086(17) 0.13759(5) 0.0202(9) Uani 1 1 d . . . . .
N5 N 0.48930(17) 0.62467(17) 0.35901(6) 0.0211(9) Uani 1 1 d . . . . .
C24 C 0.4456(2) 0.3448(2) 0.16025(6) 0.0200(10) Uani 1 1 d . . . . .
N6 N 0.29280(18) 0.46616(18) 0.30389(6) 0.0217(9) Uani 1 1 d . . . . .
C32 C 0.5220(2) 0.2624(2) 0.16010(6) 0.0197(10) Uani 1 1 d . . . . .
H32A H 0.5519 0.2961 0.1543 0.024 Uiso 1 1 calc R . . . .
H32B H 0.4849 0.2560 0.1561 0.024 Uiso 1 1 calc R . . . .
C48 C 0.4373(2) 0.3730(2) 0.34852(7) 0.0252(11) Uani 1 1 d D . . . .
H48A H 0.4019 0.3408 0.3441 0.030 Uiso 1 1 calc R . . . .
H48B H 0.4299 0.4043 0.3510 0.030 Uiso 1 1 calc R . . . .
O7 O 0.42717(19) 0.5717(2) 0.10094(6) 0.0445(11) Uani 1 1 d . . . . .
H7 H 0.4527 0.5984 0.1071 0.053 Uiso 1 1 d R . . . .
C74 C 0.5855(2) 0.6768(2) 0.34552(8) 0.0275(12) Uani 1 1 d D . . . .
H74A H 0.6223 0.7125 0.3459 0.033 Uiso 1 1 calc R . . . .
H74B H 0.5929 0.6448 0.3463 0.033 Uiso 1 1 calc R . . . .
C66 C 0.2757(2) 0.4090(2) 0.36417(7) 0.0239(11) Uani 1 1 d . . . . .
C47 C 0.4307(2) 0.2541(2) 0.36321(7) 0.0214(10) Uani 1 1 d . . . . .
H47A H 0.4101 0.2494 0.3738 0.026 Uiso 1 1 calc R . . . .
H47B H 0.4479 0.2296 0.3637 0.026 Uiso 1 1 calc R . . . .
C34 C 0.4885(2) 0.1066(2) 0.16452(6) 0.0215(11) Uani 1 1 d . . . . .
H34A H 0.5290 0.1178 0.1649 0.026 Uiso 1 1 calc R . . . .
H34B H 0.4726 0.0868 0.1538 0.026 Uiso 1 1 calc R . . . .
C71 C 0.4890(2) 0.5698(2) 0.36232(8) 0.0270(12) Uani 1 1 d . . . . .
H71A H 0.4536 0.5431 0.3682 0.032 Uiso 1 1 calc R . . . .
H71B H 0.5211 0.5773 0.3697 0.032 Uiso 1 1 calc R . . . .
C87 C 0.2118(2) 0.3788(2) 0.31802(7) 0.0271(12) Uani 1 1 d D . . . .
H87A H 0.1747 0.3448 0.3157 0.033 Uiso 1 1 calc R . . . .
H87B H 0.2360 0.3664 0.3236 0.033 Uiso 1 1 calc R . . . .
C36 C 0.4569(2) 0.0663(2) 0.17922(7) 0.0227(11) Uani 1 1 d D . . . .
H36A H 0.4157 0.0513 0.1782 0.027 Uiso 1 1 calc R . . . .
H36B H 0.4640 0.0341 0.1792 0.027 Uiso 1 1 calc R . . . .
C73 C 0.5485(2) 0.6747(2) 0.36023(7) 0.0256(11) Uani 1 1 d . . . . .
H73A H 0.5660 0.6725 0.3708 0.031 Uiso 1 1 calc R . . . .
H73B H 0.5466 0.7100 0.3604 0.031 Uiso 1 1 calc R . . . .
C51 C 0.5502(2) 0.2851(2) 0.36687(6) 0.0169(9) Uani 1 1 d . . . . .
H51A H 0.5904 0.3009 0.3701 0.020 Uiso 1 1 calc R . . . .
H51B H 0.5276 0.2496 0.3732 0.020 Uiso 1 1 calc R . . . .
C70 C 0.3852(2) 0.5798(2) 0.36555(6) 0.0177(10) Uani 1 1 d . . . . .
H70A H 0.3821 0.5444 0.3700 0.021 Uiso 1 1 calc R . . . .
H70B H 0.3561 0.5855 0.3712 0.021 Uiso 1 1 calc R . . . .
C54 C 0.4121(2) 0.3439(2) 0.28650(6) 0.0202(10) Uani 1 1 d . . . . .
C21 C 0.5061(2) 0.4406(2) 0.21464(6) 0.0237(11) Uani 1 1 d D . . . .
H21A H 0.4880 0.4642 0.2157 0.028 Uiso 1 1 calc R . . . .
H21B H 0.5471 0.4650 0.2167 0.028 Uiso 1 1 calc R . . . .
C53 C 0.4256(2) 0.3141(2) 0.30056(7) 0.0218(11) Uani 1 1 d . . . . .
C75 C 0.5228(2) 0.6128(2) 0.29532(7) 0.0257(12) Uani 1 1 d . . . . .
C52 C 0.5785(2) 0.3899(2) 0.36729(6) 0.0173(10) Uani 1 1 d . . . . .
H52A H 0.5675 0.4177 0.3710 0.021 Uiso 1 1 calc R . . . .
H52B H 0.6136 0.3982 0.3732 0.021 Uiso 1 1 calc R . . . .
C3 C 0.3739(2) 0.5593(2) 0.12758(6) 0.0193(10) Uani 1 1 d . . . . .
C021 C 0.5304(2) 0.3288(2) 0.37179(6) 0.0174(10) Uani 1 1 d . . . . .
C022 C 0.5279(2) 0.2096(2) 0.15553(6) 0.0205(10) Uani 1 1 d . . . . .
C33 C 0.5878(2) 0.2212(2) 0.16101(6) 0.0200(10) Uani 1 1 d . . . . .
H33A H 0.5961 0.1944 0.1551 0.024 Uiso 1 1 calc R . . . .
H33B H 0.6163 0.2599 0.1575 0.024 Uiso 1 1 calc R . . . .
C89 C 0.3519(2) 0.4291(2) 0.31663(7) 0.0273(12) Uani 1 1 d D . . . .
H89A H 0.3217 0.3889 0.3161 0.033 Uiso 1 1 calc R . . . .
H89B H 0.3889 0.4308 0.3160 0.033 Uiso 1 1 calc R . . . .
C68 C 0.4472(2) 0.6870(2) 0.36490(6) 0.0197(10) Uani 1 1 d . . . . .
H68A H 0.4117 0.6851 0.3687 0.024 Uiso 1 1 calc R . . . .
H68B H 0.4790 0.7188 0.3709 0.024 Uiso 1 1 calc R . . . .
C37 C 0.4229(2) 0.1446(2) 0.16149(7) 0.0274(12) Uani 1 1 d . . . . .
H37A H 0.4230 0.1639 0.1510 0.033 Uiso 1 1 calc R . . . .
H37B H 0.3999 0.1033 0.1595 0.033 Uiso 1 1 calc R . . . .
C88 C 0.3457(2) 0.4620(2) 0.30200(7) 0.0254(11) Uani 1 1 d . . . . .
H88A H 0.3792 0.5005 0.3016 0.030 Uiso 1 1 calc R . . . .
H88B H 0.3440 0.4426 0.2914 0.030 Uiso 1 1 calc R . . . .
C65 C 0.2407(2) 0.3749(2) 0.37921(6) 0.0228(11) Uani 1 1 d . . . . .
C49 C 0.4545(2) 0.3549(2) 0.36473(7) 0.0229(11) Uani 1 1 d . . . . .
H49A H 0.4838 0.3890 0.3706 0.027 Uiso 1 1 calc R . . . .
H49B H 0.4212 0.3358 0.3722 0.027 Uiso 1 1 calc R . . . .
C30 C 0.3884(2) 0.3394(3) 0.13427(7) 0.0279(12) Uani 1 1 d . . . . .
H30 H 0.3551 0.3137 0.1401 0.033 Uiso 1 1 calc R . . . .
C39 C 0.4298(2) 0.1158(2) 0.22890(6) 0.0205(10) Uani 1 1 d . . . . .
C17 C 0.5959(2) 0.4065(2) 0.22887(6) 0.0159(9) Uani 1 1 d . . . . .
H17A H 0.5909 0.4379 0.2330 0.019 Uiso 1 1 calc R . . . .
H17B H 0.6294 0.4090 0.2345 0.019 Uiso 1 1 calc R . . . .
C23 C 0.3994(2) 0.2799(2) 0.21002(7) 0.0250(11) Uani 1 1 d D . . . .
H23A H 0.3643 0.2427 0.2109 0.030 Uiso 1 1 calc R . . . .
H23B H 0.3889 0.3098 0.2101 0.030 Uiso 1 1 calc R . . . .
C25 C 0.4419(2) 0.3621(2) 0.14220(6) 0.0206(10) Uani 1 1 d . . . . .
C22 C 0.4389(2) 0.2882(2) 0.22485(7) 0.0211(10) Uani 1 1 d . . . . .
H22A H 0.4193 0.2860 0.2355 0.025 Uiso 1 1 calc R . . . .
H22B H 0.4485 0.2577 0.2248 0.025 Uiso 1 1 calc R . . . .
C26 C 0.4909(2) 0.4010(2) 0.13344(7) 0.0277(12) Uani 1 1 d . . . . .
H26 H 0.5269 0.4167 0.1386 0.033 Uiso 1 1 calc R . . . .
C86 C 0.2398(2) 0.4089(2) 0.30131(7) 0.0278(12) Uani 1 1 d . . . . .
H86A H 0.2498 0.3843 0.2948 0.033 Uiso 1 1 calc R . . . .
H86B H 0.2121 0.4141 0.2947 0.033 Uiso 1 1 calc R . . . .
C10 C 0.3534(3) 0.4201(3) 0.20445(7) 0.0330(13) Uani 1 1 d . . . . .
C20 C 0.4806(2) 0.3923(2) 0.22751(7) 0.0231(11) Uani 1 1 d . . . . .
H20A H 0.4959 0.4079 0.2387 0.028 Uiso 1 1 calc R . . . .
H20B H 0.4391 0.3765 0.2279 0.028 Uiso 1 1 calc R . . . .
C46 C 0.3891(2) 0.2354(2) 0.34871(7) 0.0231(11) Uani 1 1 d D . . . .
H46A H 0.3618 0.1943 0.3495 0.028 Uiso 1 1 calc R . . . .
H46B H 0.3677 0.2559 0.3490 0.028 Uiso 1 1 calc R . . . .
C83 C 0.2416(2) 0.5197(2) 0.29730(6) 0.0239(11) Uani 1 1 d . . . . .
H83A H 0.2436 0.5517 0.2909 0.029 Uiso 1 1 calc R . . . .
H83B H 0.2067 0.4848 0.2939 0.029 Uiso 1 1 calc R . . . .
C9 C 0.3975(3) 0.4691(3) 0.19412(7) 0.0327(13) Uani 1 1 d . . . . .
C85 C 0.3489(2) 0.5712(2) 0.29783(6) 0.0248(11) Uani 1 1 d . . . . .
H85A H 0.3817 0.5733 0.2919 0.030 Uiso 1 1 calc R . . . .
H85B H 0.3443 0.6030 0.2939 0.030 Uiso 1 1 calc R . . . .
C69 C 0.4455(2) 0.6308(2) 0.36969(7) 0.0209(10) Uani 1 1 d . . . . .
C60 C 0.2406(2) 0.3248(2) 0.38420(7) 0.0248(11) Uani 1 1 d . . . . .
H60 H 0.2623 0.3125 0.3782 0.030 Uiso 1 1 calc R . . . .
C16 C 0.5308(2) 0.3427(2) 0.25273(6) 0.0208(10) Uani 1 1 d . . . . .
H16A H 0.5300 0.3766 0.2568 0.025 Uiso 1 1 calc R . . . .
H16B H 0.4932 0.3093 0.2549 0.025 Uiso 1 1 calc R . . . .
C84 C 0.2942(2) 0.5137(2) 0.29311(6) 0.0226(11) Uani 1 1 d . . . . .
C50 C 0.5185(2) 0.3250(2) 0.39108(7) 0.0251(11) Uani 1 1 d . . . . .
H50A H 0.5063 0.3525 0.3941 0.030 Uiso 1 1 calc R . . . .
H50B H 0.4871 0.2866 0.3938 0.030 Uiso 1 1 calc R . . . .
C72 C 0.4936(3) 0.5424(2) 0.34551(8) 0.0343(13) Uani 1 1 d D . . . .
H72A H 0.5327 0.5647 0.3412 0.041 Uiso 1 1 calc R . . . .
H72B H 0.4862 0.5036 0.3479 0.041 Uiso 1 1 calc R . . . .
C19 C 0.5524(2) 0.2992(2) 0.22762(6) 0.0163(9) Uani 1 1 d . . . . .
H19A H 0.5916 0.3094 0.2305 0.020 Uiso 1 1 calc R . . . .
H19B H 0.5265 0.2645 0.2339 0.020 Uiso 1 1 calc R . . . .
C67 C 0.4546(2) 0.6300(2) 0.38929(7) 0.0301(13) Uani 1 1 d . . . . .
H67A H 0.4232 0.6311 0.3952 0.036 Uiso 1 1 calc R . . . .
H67B H 0.4529 0.5939 0.3923 0.036 Uiso 1 1 calc R . . . .
C18 C 0.5421(2) 0.3484(2) 0.23331(6) 0.0156(9) Uani 1 1 d . . . . .
C57 C 0.3858(3) 0.4001(3) 0.26123(7) 0.0320(13) Uani 1 1 d . . . . .
H57 H 0.3770 0.4188 0.2528 0.038 Uiso 1 1 calc R . . . .
C62 C 0.1751(2) 0.3119(2) 0.40721(7) 0.0281(12) Uani 1 1 d . . . . .
H62 H 0.1530 0.2906 0.4165 0.034 Uiso 1 1 calc R . . . .
O34 O 0.2772(3) 0.5274(3) 0.26339(6) 0.080(2) Uani 1 1 d . . . . .
H34 H 0.2666 0.5097 0.2544 0.120 Uiso 1 1 calc R . . . .
C61 C 0.2083(2) 0.2935(2) 0.39807(7) 0.0278(12) Uani 1 1 d . . . . .
H61 H 0.2085 0.2602 0.4014 0.033 Uiso 1 1 calc R . . . .
C40 C 0.3951(2) 0.1133(2) 0.24451(6) 0.0206(10) Uani 1 1 d . . . . .
C1 C 0.3729(2) 0.5520(2) 0.10824(7) 0.0267(12) Uani 1 1 d . . . . .
H1A H 0.3487 0.5113 0.1055 0.032 Uiso 1 1 calc R . . . .
H1B H 0.3554 0.5725 0.1031 0.032 Uiso 1 1 calc R . . . .
C15 C 0.3316(3) 0.3631(3) 0.19901(8) 0.0385(14) Uani 1 1 d . . . . .
H15 H 0.3466 0.3553 0.1893 0.046 Uiso 1 1 calc R . . . .
C31 C 0.5230(3) 0.2030(2) 0.13603(7) 0.0335(14) Uani 1 1 d . . . . .
H31A H 0.4875 0.2014 0.1324 0.040 Uiso 1 1 calc R . . . .
H31B H 0.5549 0.2371 0.1309 0.040 Uiso 1 1 calc R . . . .
C81 C 0.4721(3) 0.5934(2) 0.26700(7) 0.0341(14) Uani 1 1 d . . . . .
H81 H 0.4455 0.6015 0.2721 0.041 Uiso 1 1 calc R . . . .
C59 C 0.4501(2) 0.3999(2) 0.28237(7) 0.0258(11) Uani 1 1 d . . . . .
H59 H 0.4854 0.4192 0.2880 0.031 Uiso 1 1 calc R . . . .
C58 C 0.4371(2) 0.4288(2) 0.26990(7) 0.0309(12) Uani 1 1 d . . . . .
H58 H 0.4631 0.4673 0.2675 0.037 Uiso 1 1 calc R . . . .
C14 C 0.2879(3) 0.3189(3) 0.20799(8) 0.0429(16) Uani 1 1 d . . . . .
H14 H 0.2730 0.2811 0.2042 0.051 Uiso 1 1 calc R . . . .
C64 C 0.2081(2) 0.3933(2) 0.38853(7) 0.0286(12) Uani 1 1 d . . . . .
H64 H 0.2085 0.4270 0.3854 0.034 Uiso 1 1 calc R . . . .
C6 C 0.4801(3) 0.5303(4) 0.14841(9) 0.056(2) Uani 1 1 d D . . . .
H6A H 0.5212 0.5550 0.1464 0.068 Uiso 1 1 calc R . . . .
H6B H 0.4722 0.4907 0.1488 0.068 Uiso 1 1 calc R . . . .
C8 C 0.3377(4) 0.4235(3) 0.15055(8) 0.0474(18) Uani 1 1 d D . . . .
H8A H 0.3059 0.3848 0.1485 0.057 Uiso 1 1 calc R . . . .
H8B H 0.3718 0.4207 0.1530 0.057 Uiso 1 1 calc R . . . .
C42 C 0.3235(3) 0.0581(3) 0.26587(7) 0.0355(14) Uani 1 1 d . . . . .
H42 H 0.2982 0.0227 0.2708 0.043 Uiso 1 1 calc R . . . .
C63 C 0.1755(2) 0.3617(3) 0.40232(7) 0.0299(12) Uani 1 1 d . . . . .
H63 H 0.1537 0.3740 0.4084 0.036 Uiso 1 1 calc R . . . .
C76 C 0.5169(2) 0.5967(2) 0.27646(7) 0.0291(12) Uani 1 1 d . . . . .
C44 C 0.3665(3) 0.1612(3) 0.26516(8) 0.0424(16) Uani 1 1 d . . . . .
H44 H 0.3700 0.1951 0.2696 0.051 Uiso 1 1 calc R . . . .
C28 C 0.4331(3) 0.3932(3) 0.10899(8) 0.0395(15) Uani 1 1 d . . . . .
H28 H 0.4302 0.4033 0.0978 0.047 Uiso 1 1 calc R . . . .
C77 C 0.5570(3) 0.5860(2) 0.26851(8) 0.0364(14) Uani 1 1 d . . . . .
H77 H 0.5881 0.5891 0.2747 0.044 Uiso 1 1 calc R . . . .
C45 C 0.4003(3) 0.1635(3) 0.25131(7) 0.0333(13) Uani 1 1 d . . . . .
H45 H 0.4265 0.1990 0.2466 0.040 Uiso 1 1 calc R . . . .
C82 C 0.2958(3) 0.5002(3) 0.27403(7) 0.0344(13) Uani 1 1 d . . . . .
H82A H 0.3351 0.5112 0.2710 0.041 Uiso 1 1 calc R . . . .
H82B H 0.2721 0.4589 0.2723 0.041 Uiso 1 1 calc R . . . .
C43 C 0.3282(3) 0.1091(3) 0.27228(8) 0.0407(16) Uani 1 1 d . . . . .
H43 H 0.3052 0.1076 0.2814 0.049 Uiso 1 1 calc R . . . .
C11 C 0.3318(3) 0.4316(3) 0.21915(8) 0.0447(17) Uani 1 1 d . . . . .
H11 H 0.3466 0.4694 0.2230 0.054 Uiso 1 1 calc R . . . .
C55 C 0.3605(3) 0.3153(3) 0.27775(9) 0.050(2) Uani 1 1 d . . . . .
H55 H 0.3341 0.2770 0.2804 0.060 Uiso 1 1 calc R . . . .
C2 C 0.4163(3) 0.6219(2) 0.13235(7) 0.0394(16) Uani 1 1 d . . . . .
H2A H 0.4529 0.6338 0.1267 0.047 Uiso 1 1 calc R . . . .
H2B H 0.4017 0.6463 0.1282 0.047 Uiso 1 1 calc R . . . .
C41 C 0.3569(2) 0.0612(3) 0.25206(7) 0.0308(12) Uani 1 1 d . . . . .
H41 H 0.3536 0.0273 0.2477 0.037 Uiso 1 1 calc R . . . .
C27 C 0.4865(3) 0.4168(3) 0.11676(8) 0.0355(14) Uani 1 1 d . . . . .
H27 H 0.5195 0.4433 0.1109 0.043 Uiso 1 1 calc R . . . .
C29 C 0.3843(3) 0.3547(3) 0.11773(8) 0.0371(14) Uani 1 1 d . . . . .
H29 H 0.3484 0.3389 0.1125 0.044 Uiso 1 1 calc R . . . .
C12 C 0.2879(3) 0.3861(4) 0.22802(9) 0.055(2) Uani 1 1 d . . . . .
H12A H 0.2732 0.3938 0.2378 0.066 Uiso 1 1 calc R . . . .
O10 O 0.5234(4) 0.1561(3) 0.12999(8) 0.095(2) Uani 1 1 d . . . . .
H10 H 0.5296 0.1626 0.1194 0.114 Uiso 1 1 d R . . . .
C13 C 0.2652(3) 0.3291(4) 0.22269(9) 0.053(2) Uani 1 1 d . . . . .
H13A H 0.2358 0.2988 0.2288 0.063 Uiso 1 1 calc R . . . .
C7 C 0.3482(4) 0.4594(3) 0.13483(9) 0.066(3) Uani 1 1 d . . . . .
H7A H 0.3634 0.4455 0.1259 0.079 Uiso 1 1 calc R . . . .
H7B H 0.3117 0.4545 0.1309 0.079 Uiso 1 1 calc R . . . .
C78 C 0.5511(3) 0.5707(3) 0.25141(9) 0.0459(18) Uani 1 1 d . . . . .
H78 H 0.5780 0.5633 0.2462 0.055 Uiso 1 1 calc R . . . .
C38 C 0.3954(3) 0.1603(5) 0.17470(11) 0.072(3) Uani 1 1 d . U . . .
H38A H 0.4000 0.1976 0.1718 0.087 Uiso 1 1 calc R . . . .
H38B H 0.3544 0.1325 0.1745 0.087 Uiso 1 1 calc R . . . .
C5 C 0.4496(3) 0.5361(4) 0.13469(9) 0.063(3) Uani 1 1 d . . . . .
H5A H 0.4500 0.5124 0.1254 0.076 Uiso 1 1 calc R . . . .
H5B H 0.4707 0.5759 0.1309 0.076 Uiso 1 1 calc R . . . .
C79 C 0.5058(4) 0.5666(3) 0.24226(9) 0.0489(19) Uani 1 1 d . . . . .
H79 H 0.5016 0.5558 0.2308 0.059 Uiso 1 1 calc R . . . .
C4 C 0.3124(3) 0.5451(4) 0.13252(7) 0.051(2) Uani 1 1 d . . . . .
H4A H 0.3053 0.5747 0.1280 0.061 Uiso 1 1 calc R . . . .
H4B H 0.2848 0.5086 0.1274 0.061 Uiso 1 1 calc R . . . .
C80 C 0.4659(3) 0.5782(3) 0.24987(8) 0.0438(16) Uani 1 1 d . . . . .
H80 H 0.4353 0.5759 0.2436 0.053 Uiso 1 1 calc R . . . .
C56 C 0.3477(3) 0.3434(3) 0.26516(10) 0.057(2) Uani 1 1 d . . . . .
H56 H 0.3129 0.3236 0.2593 0.069 Uiso 1 1 calc R . . . .
O25 O 0.5069(4) 0.6757(4) 0.39500(10) 0.128(4) Uani 1 1 d . U . . .
H25 H 0.5261 0.6946 0.3868 0.193 Uiso 1 1 calc GR . . . .
O6 O 0.30393(16) 0.54138(18) 0.15032(4) 0.0277(9) Uani 1 1 d . . . . .
O39 O 0.58880(13) 0.39539(13) 0.34955(4) 0.0149(6) Uani 1 1 d . . . . .


_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
Tb2 Tb3 3.8049(6) . ?
Tb2 Tb3 3.8301(6) 2_655 ?
Tb2 O11 2.344(3) . ?
Tb2 O14 2.327(3) . ?
Tb2 O18 2.289(3) . ?
Tb2 O12 2.399(3) . ?
Tb2 O19 2.309(3) 2_655 ?
Tb2 O9 2.413(3) . ?
Tb2 O13 2.445(4) . ?
Tb2 N3 2.649(4) . ?
Tb6 Tb6 3.7965(6) 17 ?
Tb6 Tb6 3.7965(6) 18_545 ?
Tb6 O36 2.418(3) . ?
Tb6 O40 2.325(3) . ?
Tb6 O40 2.311(3) 17 ?
Tb6 O37 2.487(3) . ?
Tb6 O38 2.472(3) . ?
Tb6 N4 2.615(4) . ?
Tb6 O39 2.267(3) 18_545 ?
Tb6 O39 2.307(3) . ?
Tb3 Tb2 3.8301(6) 3_665 ?
Tb3 O11 2.348(3) 3_665 ?
Tb3 O14 2.305(3) . ?
Tb3 O18 2.303(3) . ?
Tb3 O16 2.381(3) . ?
Tb3 O19 2.328(3) . ?
Tb3 O20 2.439(3) . ?
Tb3 O17 2.444(3) . ?
Tb3 N2 2.638(4) . ?
Tb4 Tb5 3.7889(6) 3_565 ?
Tb4 Tb5 3.7860(6) . ?
Tb4 O24 2.271(3) . ?
Tb4 O30 2.471(3) . ?
Tb4 O23 2.416(3) . ?
Tb4 O27 2.275(3) 3_565 ?
Tb4 O31 2.317(3) . ?
Tb4 O33 2.315(3) . ?
Tb4 O32 2.507(3) . ?
Tb4 N6 2.603(4) . ?
Tb5 Tb4 3.7888(6) 2_665 ?
Tb5 O24 2.323(3) . ?
Tb5 O29 2.371(4) . ?
Tb5 O27 2.319(3) . ?
Tb5 O31 2.274(3) 2_665 ?
Tb5 O6AA 2.471(3) . ?
Tb5 O33 2.316(3) . ?
Tb5 O26 2.461(4) . ?
Tb5 N5 2.601(4) . ?
Tb1 Tb1 3.7670(6) 14_455 ?
Tb1 Tb1 3.7670(6) 15 ?
Tb1 O4 2.524(3) . ?
Tb1 O5 2.293(3) . ?
Tb1 O5 2.291(3) 14_455 ?
Tb1 O3 2.464(4) . ?
Tb1 O2 2.398(4) . ?
Tb1 N1 2.627(4) . ?
Tb1 O6 2.302(3) . ?
Tb1 O6 2.278(4) 15 ?
O24 C70 1.405(6) . ?
O36 C53 1.251(6) . ?
O40 Tb6 2.311(3) 18_545 ?
O40 C51 1.410(5) . ?
O11 Tb3 2.349(3) 2_655 ?
O11 C33 1.417(6) . ?
O37 H37 0.855(9) . ?
O37 C48 1.423(6) . ?
O29 C75 1.268(6) . ?
O4 H4 0.861(10) . ?
O4 C6 1.417(8) . ?
O14 C32 1.404(6) . ?
O30 H30A 0.862(10) . ?
O30 C87 1.430(6) . ?
O23 C66 1.254(6) . ?
O27 Tb4 2.275(3) 2_665 ?
O27 C68 1.410(6) . ?
O18 C19 1.416(5) . ?
O12 H12 0.858(10) . ?
O12 C36 1.430(6) . ?
O31 Tb5 2.274(3) 3_565 ?
O31 C83 1.408(6) . ?
O6AA H6AA 0.864(10) . ?
O6AA C74 1.447(7) . ?
O38 H38 0.851(9) . ?
O38 C46 1.432(6) . ?
O16 C24 1.257(6) . ?
O19 Tb2 2.309(3) 3_665 ?
O19 C17 1.406(5) . ?
O15 C24 1.260(6) . ?
O33 C85 1.411(6) . ?
O20 H20 0.858(10) . ?
O20 C23 1.428(6) . ?
O32 H32 0.867(10) . ?
O32 C89 1.431(6) . ?
O5 Tb1 2.291(3) 15 ?
O5 C2 1.419(6) . ?
O17 H17 0.853(9) . ?
O17 C21 1.436(6) . ?
O26 H26A 0.859(10) . ?
O26 C72 1.388(7) . ?
O9 C39 1.266(6) . ?
O8 C39 1.246(6) . ?
O28 C75 1.246(7) . ?
O3 H3 0.865(10) . ?
O3 C8 1.417(7) . ?
O1 C9 1.274(7) . ?
O22 C66 1.266(7) . ?
O13 H13 0.8506 . ?
O13 C38 1.350(9) . ?
O2 C9 1.255(7) . ?
O35 C53 1.261(6) . ?
N3 C34 1.485(6) . ?
N3 C022 1.497(7) . ?
N3 C37 1.482(6) . ?
N4 C47 1.487(6) . ?
N4 C021 1.513(6) . ?
N4 C49 1.482(6) . ?
O41 H41A 0.8200 . ?
O41 C50 1.405(7) . ?
O21 H21 0.8511 . ?
O21 C16 1.410(6) . ?
N2 C22 1.489(6) . ?
N2 C20 1.481(6) . ?
N2 C18 1.486(6) . ?
N1 C3 1.492(6) . ?
N1 C7 1.461(7) . ?
N1 C5 1.492(8) . ?
N5 C71 1.485(6) . ?
N5 C73 1.479(6) . ?
N5 C69 1.514(6) . ?
C24 C25 1.508(7) . ?
N6 C88 1.482(7) . ?
N6 C86 1.491(6) . ?
N6 C84 1.511(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C022 1.540(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.512(7) . ?
O7 H7 0.8501 . ?
O7 C1 1.394(7) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 C73 1.503(8) . ?
C66 C65 1.498(7) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C46 1.491(7) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C36 1.514(7) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.543(8) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 C86 1.523(8) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C021 1.556(6) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C69 1.538(7) . ?
C54 C53 1.505(7) . ?
C54 C59 1.363(7) . ?
C54 C55 1.381(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C20 1.506(7) . ?
C75 C76 1.525(8) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C021 1.532(6) . ?
C52 O39 1.411(5) . ?
C3 C1 1.528(7) . ?
C3 C2 1.525(7) . ?
C3 C4 1.539(7) . ?
C021 C50 1.537(7) . ?
C022 C33 1.531(7) . ?
C022 C31 1.537(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 C88 1.504(8) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 C69 1.528(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.448(9) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C65 C60 1.392(7) . ?
C65 C64 1.402(7) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C30 H30 0.9300 . ?
C30 C25 1.390(7) . ?
C30 C29 1.380(8) . ?
C39 C40 1.515(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.541(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C22 1.511(7) . ?
C25 C26 1.382(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C26 H26 0.9300 . ?
C26 C27 1.397(8) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C10 C9 1.490(9) . ?
C10 C15 1.398(9) . ?
C10 C11 1.391(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 C84 1.528(7) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 C84 1.546(7) . ?
C69 C67 1.558(7) . ?
C60 H60 0.9300 . ?
C60 C61 1.380(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C18 1.544(6) . ?
C84 C82 1.545(7) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C18 1.540(6) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 O25 1.393(8) . ?
C57 H57 0.9300 . ?
C57 C58 1.371(8) . ?
C57 C56 1.374(9) . ?
C62 H62 0.9300 . ?
C62 C61 1.408(8) . ?
C62 C63 1.379(8) . ?
O34 H34 0.8200 . ?
O34 C82 1.355(8) . ?
C61 H61 0.9300 . ?
C40 C45 1.385(8) . ?
C40 C41 1.383(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C15 H15 0.9300 . ?
C15 C14 1.370(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 O10 1.345(8) . ?
C81 H81 0.9300 . ?
C81 C76 1.375(9) . ?
C81 C80 1.389(9) . ?
C59 H59 0.9300 . ?
C59 C58 1.395(8) . ?
C58 H58 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.392(10) . ?
C64 H64 0.9300 . ?
C64 C63 1.381(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.406(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.500(9) . ?
C42 H42 0.9300 . ?
C42 C43 1.397(9) . ?
C42 C41 1.380(8) . ?
C63 H63 0.9300 . ?
C76 C77 1.389(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.395(8) . ?
C44 C43 1.370(9) . ?
C28 H28 0.9300 . ?
C28 C27 1.381(9) . ?
C28 C29 1.375(9) . ?
C77 H77 0.9300 . ?
C77 C78 1.387(9) . ?
C45 H45 0.9300 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C43 H43 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.383(11) . ?
C55 H55 0.9300 . ?
C55 C56 1.382(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C41 H41 0.9300 . ?
C27 H27 0.9300 . ?
C29 H29 0.9300 . ?
C12 H12A 0.9300 . ?
C12 C13 1.393(12) . ?
O10 H10 0.8511 . ?
C13 H13A 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C78 H78 0.9300 . ?
C78 C79 1.365(11) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C79 H79 0.9300 . ?
C79 C80 1.387(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 O6 1.409(6) . ?
C80 H80 0.9300 . ?
C56 H56 0.9300 . ?
O25 H25 0.8200 . ?
O6 Tb1 2.278(3) 14_455 ?
O39 Tb6 2.266(3) 17 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Tb3 Tb2 Tb3 120.125(8) . 2_655 ?
O11 Tb2 Tb3 35.34(8) . 2_655 ?
O11 Tb2 Tb3 98.33(8) . . ?
O11 Tb2 O12 89.98(12) . . ?
O11 Tb2 O9 149.95(12) . . ?
O11 Tb2 O13 132.08(13) . . ?
O11 Tb2 N3 67.21(12) . . ?
O14 Tb2 Tb3 109.12(8) . 2_655 ?
O14 Tb2 Tb3 34.59(8) . . ?
O14 Tb2 O11 76.11(11) . . ?
O14 Tb2 O12 135.16(12) . . ?
O14 Tb2 O9 131.91(12) . . ?
O14 Tb2 O13 82.27(13) . . ?
O14 Tb2 N3 68.94(12) . . ?
O18 Tb2 Tb3 108.56(8) . 2_655 ?
O18 Tb2 Tb3 34.16(8) . . ?
O18 Tb2 O11 107.08(12) . . ?
O18 Tb2 O14 67.38(11) . . ?
O18 Tb2 O12 155.71(11) . . ?
O18 Tb2 O19 90.10(11) . 2_655 ?
O18 Tb2 O9 80.42(11) . . ?
O18 Tb2 O13 102.96(14) . . ?
O18 Tb2 N3 135.91(12) . . ?
O12 Tb2 Tb3 161.70(9) . . ?
O12 Tb2 Tb3 75.43(9) . 2_655 ?
O12 Tb2 O9 76.36(12) . . ?
O12 Tb2 O13 76.14(15) . . ?
O12 Tb2 N3 66.38(12) . . ?
O19 Tb2 Tb3 117.93(8) 2_655 . ?
O19 Tb2 Tb3 34.48(8) 2_655 2_655 ?
O19 Tb2 O11 67.86(11) 2_655 . ?
O19 Tb2 O14 129.25(11) 2_655 . ?
O19 Tb2 O12 80.29(12) 2_655 . ?
O19 Tb2 O9 83.36(12) 2_655 . ?
O19 Tb2 O13 148.42(13) 2_655 . ?
O19 Tb2 N3 122.87(12) 2_655 . ?
O9 Tb2 Tb3 114.63(9) . 2_655 ?
O9 Tb2 Tb3 102.81(8) . . ?
O9 Tb2 O13 70.94(13) . . ?
O9 Tb2 N3 127.40(13) . . ?
O13 Tb2 Tb3 148.47(12) . 2_655 ?
O13 Tb2 Tb3 86.26(12) . . ?
O13 Tb2 N3 65.18(14) . . ?
N3 Tb2 Tb3 90.92(9) . 2_655 ?
N3 Tb2 Tb3 101.83(9) . . ?
Tb6 Tb6 Tb6 119.167(2) 17 18_545 ?
O36 Tb6 Tb6 105.89(8) . 17 ?
O36 Tb6 Tb6 114.53(8) . 18_545 ?
O36 Tb6 O37 70.31(11) . . ?
O36 Tb6 O38 75.02(12) . . ?
O36 Tb6 N4 123.70(12) . . ?
O40 Tb6 Tb6 107.89(8) 17 18_545 ?
O40 Tb6 Tb6 35.15(8) 17 17 ?
O40 Tb6 Tb6 99.27(8) . 17 ?
O40 Tb6 Tb6 34.90(8) . 18_545 ?
O40 Tb6 O36 148.82(11) . . ?
O40 Tb6 O36 82.94(11) 17 . ?
O40 Tb6 O40 109.12(16) 17 . ?
O40 Tb6 O37 96.89(11) 17 . ?
O40 Tb6 O37 133.20(11) . . ?
O40 Tb6 O38 86.04(12) . . ?
O40 Tb6 O38 155.91(11) 17 . ?
O40 Tb6 N4 67.18(12) . . ?
O40 Tb6 N4 136.48(12) 17 . ?
O37 Tb6 Tb6 155.09(8) . 18_545 ?
O37 Tb6 Tb6 80.10(8) . 17 ?
O37 Tb6 N4 67.16(12) . . ?
O38 Tb6 Tb6 73.61(8) . 18_545 ?
O38 Tb6 Tb6 163.52(8) . 17 ?
O38 Tb6 O37 84.89(11) . . ?
O38 Tb6 N4 66.19(12) . . ?
N4 Tb6 Tb6 92.21(9) . 18_545 ?
N4 Tb6 Tb6 101.34(9) . 17 ?
O39 Tb6 Tb6 34.23(8) 18_545 18_545 ?
O39 Tb6 Tb6 33.55(8) . 17 ?
O39 Tb6 Tb6 117.99(8) 18_545 17 ?
O39 Tb6 Tb6 108.67(8) . 18_545 ?
O39 Tb6 O36 84.02(11) 18_545 . ?
O39 Tb6 O36 133.32(11) . . ?
O39 Tb6 O40 89.80(12) 18_545 17 ?
O39 Tb6 O40 67.85(11) 18_545 . ?
O39 Tb6 O40 67.43(11) . 17 ?
O39 Tb6 O40 77.13(11) . . ?
O39 Tb6 O37 152.34(12) 18_545 . ?
O39 Tb6 O37 78.12(11) . . ?
O39 Tb6 O38 78.48(11) 18_545 . ?
O39 Tb6 O38 135.86(11) . . ?
O39 Tb6 N4 123.56(12) 18_545 . ?
O39 Tb6 N4 69.66(12) . . ?
O39 Tb6 O39 128.81(16) 18_545 . ?
Tb2 Tb3 Tb2 118.591(8) . 3_665 ?
O11 Tb3 Tb2 104.54(8) 3_665 . ?
O11 Tb3 Tb2 35.26(8) 3_665 3_665 ?
O11 Tb3 O16 83.37(11) 3_665 . ?
O11 Tb3 O20 156.42(11) 3_665 . ?
O11 Tb3 O17 105.06(12) 3_665 . ?
O11 Tb3 N2 135.72(12) 3_665 . ?
O14 Tb3 Tb2 34.97(8) . . ?
O14 Tb3 Tb2 116.32(8) . 3_665 ?
O14 Tb3 O11 86.30(11) . 3_665 ?
O14 Tb3 O16 81.38(11) . . ?
O14 Tb3 O19 128.22(11) . . ?
O14 Tb3 O20 79.73(12) . . ?
O14 Tb3 O17 149.00(12) . . ?
O14 Tb3 N2 125.06(12) . . ?
O18 Tb3 Tb2 99.88(8) . 3_665 ?
O18 Tb3 Tb2 33.94(8) . . ?
O18 Tb3 O11 106.23(11) . 3_665 ?
O18 Tb3 O14 67.53(11) . . ?
O18 Tb3 O16 146.36(12) . . ?
O18 Tb3 O19 77.80(11) . . ?
O18 Tb3 O20 85.92(12) . . ?
O18 Tb3 O17 132.63(12) . . ?
O18 Tb3 N2 67.35(12) . . ?
O16 Tb3 Tb2 112.75(8) . . ?
O16 Tb3 Tb2 105.39(8) . 3_665 ?
O16 Tb3 O20 75.87(12) . . ?
O16 Tb3 O17 71.69(12) . . ?
O16 Tb3 N2 127.29(12) . . ?
O19 Tb3 Tb2 34.15(8) . 3_665 ?
O19 Tb3 Tb2 108.35(8) . . ?
O19 Tb3 O11 67.47(11) . 3_665 ?
O19 Tb3 O16 134.27(11) . . ?
O19 Tb3 O20 135.83(11) . . ?
O19 Tb3 O17 82.48(11) . . ?
O19 Tb3 N2 68.40(11) . . ?
O20 Tb3 Tb2 74.15(8) . . ?
O20 Tb3 Tb2 163.96(8) . 3_665 ?
O20 Tb3 O17 79.07(12) . . ?
O20 Tb3 N2 67.43(12) . . ?
O17 Tb3 Tb2 150.39(9) . . ?
O17 Tb3 Tb2 86.12(9) . 3_665 ?
O17 Tb3 N2 65.38(12) . . ?
N2 Tb3 Tb2 92.43(8) . . ?
N2 Tb3 Tb2 100.83(9) . 3_665 ?
Tb5 Tb4 Tb5 117.530(8) . 3_565 ?
O24 Tb4 Tb5 115.37(8) . 3_565 ?
O24 Tb4 Tb5 34.94(8) . . ?
O24 Tb4 O30 156.68(12) . . ?
O24 Tb4 O23 83.96(12) . . ?
O24 Tb4 O27 88.84(12) . 3_565 ?
O24 Tb4 O31 126.94(12) . . ?
O24 Tb4 O33 68.40(12) . . ?
O24 Tb4 O32 82.35(11) . . ?
O24 Tb4 N6 124.95(12) . . ?
O30 Tb4 Tb5 75.17(8) . 3_565 ?
O30 Tb4 Tb5 159.80(8) . . ?
O30 Tb4 O32 88.22(11) . . ?
O30 Tb4 N6 68.54(12) . . ?
O23 Tb4 Tb5 107.86(8) . 3_565 ?
O23 Tb4 Tb5 114.24(8) . . ?
O23 Tb4 O30 72.83(12) . . ?
O23 Tb4 O32 72.12(12) . . ?
O23 Tb4 N6 122.07(13) . . ?
O27 Tb4 Tb5 34.81(8) 3_565 3_565 ?
O27 Tb4 Tb5 108.51(9) 3_565 . ?
O27 Tb4 O30 90.79(12) 3_565 . ?
O27 Tb4 O23 83.55(12) 3_565 . ?
O27 Tb4 O31 67.97(12) 3_565 . ?
O27 Tb4 O33 109.15(12) 3_565 . ?
O27 Tb4 O32 154.81(12) 3_565 . ?
O27 Tb4 N6 136.80(13) 3_565 . ?
O31 Tb4 Tb5 34.03(8) . 3_565 ?
O31 Tb4 Tb5 107.26(8) . . ?
O31 Tb4 O30 73.93(12) . . ?
O31 Tb4 O23 135.36(12) . . ?
O31 Tb4 O32 135.20(12) . . ?
O31 Tb4 N6 69.91(13) . . ?
O33 Tb4 Tb5 35.18(9) . . ?
O33 Tb4 Tb5 97.26(9) . 3_565 ?
O33 Tb4 O30 133.07(12) . . ?
O33 Tb4 O23 148.79(12) . . ?
O33 Tb4 O31 75.23(12) . . ?
O33 Tb4 O32 89.50(12) . . ?
O33 Tb4 N6 68.08(12) . . ?
O32 Tb4 Tb5 76.86(8) . . ?
O32 Tb4 Tb5 162.27(8) . 3_565 ?
O32 Tb4 N6 65.32(13) . . ?
N6 Tb4 Tb5 92.61(9) . . ?
N6 Tb4 Tb5 102.03(10) . 3_565 ?
Tb4 Tb5 Tb4 120.518(8) . 2_665 ?
O24 Tb5 Tb4 34.06(8) . . ?
O24 Tb5 Tb4 107.73(8) . 2_665 ?
O24 Tb5 O29 135.24(12) . . ?
O24 Tb5 O6AA 135.51(12) . . ?
O24 Tb5 O26 76.90(12) . . ?
O24 Tb5 N5 69.03(12) . . ?
O29 Tb5 Tb4 111.49(9) . 2_665 ?
O29 Tb5 Tb4 104.63(9) . . ?
O29 Tb5 O6AA 73.09(13) . . ?
O29 Tb5 O26 74.94(13) . . ?
O29 Tb5 N5 128.17(13) . . ?
O27 Tb5 Tb4 34.05(8) . 2_665 ?
O27 Tb5 Tb4 101.82(9) . . ?
O27 Tb5 O24 77.53(12) . . ?
O27 Tb5 O29 145.20(12) . . ?
O27 Tb5 O6AA 90.57(12) . . ?
O27 Tb5 O26 134.13(12) . . ?
O27 Tb5 N5 67.24(12) . . ?
O31 Tb5 Tb4 34.76(8) 2_665 2_665 ?
O31 Tb5 Tb4 119.89(8) 2_665 . ?
O31 Tb5 O24 129.02(12) 2_665 . ?
O31 Tb5 O29 79.34(13) 2_665 . ?
O31 Tb5 O27 67.95(11) 2_665 . ?
O31 Tb5 O6AA 82.35(12) 2_665 . ?
O31 Tb5 O33 91.31(12) 2_665 . ?
O31 Tb5 O26 152.83(12) 2_665 . ?
O31 Tb5 N5 124.28(13) 2_665 . ?
O6AA Tb5 Tb4 157.27(8) . . ?
O6AA Tb5 Tb4 80.03(8) . 2_665 ?
O6AA Tb5 N5 66.85(13) . . ?
O33 Tb5 Tb4 35.16(8) . . ?
O33 Tb5 Tb4 109.24(9) . 2_665 ?
O33 Tb5 O24 67.52(12) . . ?
O33 Tb5 O29 79.74(12) . . ?
O33 Tb5 O27 111.59(12) . . ?
O33 Tb5 O6AA 152.79(12) . . ?
O33 Tb5 O26 92.61(12) . . ?
O33 Tb5 N5 135.45(12) . . ?
O26 Tb5 Tb4 157.87(9) . 2_665 ?
O26 Tb5 Tb4 75.75(8) . . ?
O26 Tb5 O6AA 81.94(12) . . ?
O26 Tb5 N5 68.26(13) . . ?
N5 Tb5 Tb4 92.77(9) . 2_665 ?
N5 Tb5 Tb4 100.29(9) . . ?
Tb1 Tb1 Tb1 119.532(2) 15 14_455 ?
O4 Tb1 Tb1 79.86(8) . 15 ?
O4 Tb1 Tb1 157.08(8) . 14_455 ?
O4 Tb1 N1 65.82(13) . . ?
O5 Tb1 Tb1 34.75(9) 14_455 14_455 ?
O5 Tb1 Tb1 106.24(10) . 14_455 ?
O5 Tb1 Tb1 113.27(10) 14_455 15 ?
O5 Tb1 Tb1 34.73(9) . 15 ?
O5 Tb1 O4 152.53(13) 14_455 . ?
O5 Tb1 O4 82.59(13) . . ?
O5 Tb1 O5 122.33(19) 14_455 . ?
O5 Tb1 O3 84.59(13) 14_455 . ?
O5 Tb1 O3 134.63(13) . . ?
O5 Tb1 O2 138.55(15) . . ?
O5 Tb1 O2 83.04(14) 14_455 . ?
O5 Tb1 N1 67.72(13) . . ?
O5 Tb1 N1 131.11(13) 14_455 . ?
O5 Tb1 O6 78.76(14) . . ?
O5 Tb1 O6 68.27(12) 14_455 . ?
O3 Tb1 Tb1 162.11(9) . 15 ?
O3 Tb1 Tb1 74.35(8) . 14_455 ?
O3 Tb1 O4 84.39(12) . . ?
O3 Tb1 N1 67.27(13) . . ?
O2 Tb1 Tb1 107.96(11) . 15 ?
O2 Tb1 Tb1 111.22(12) . 14_455 ?
O2 Tb1 O4 69.74(14) . . ?
O2 Tb1 O3 73.96(13) . . ?
O2 Tb1 N1 122.50(13) . . ?
N1 Tb1 Tb1 97.44(9) . 14_455 ?
N1 Tb1 Tb1 98.27(9) . 15 ?
O6 Tb1 Tb1 34.86(9) 15 15 ?
O6 Tb1 Tb1 34.46(9) . 14_455 ?
O6 Tb1 Tb1 112.23(10) 15 14_455 ?
O6 Tb1 Tb1 105.45(10) . 15 ?
O6 Tb1 O4 90.65(13) 15 . ?
O6 Tb1 O4 133.64(12) . . ?
O6 Tb1 O5 88.70(13) 15 14_455 ?
O6 Tb1 O5 68.65(12) 15 . ?
O6 Tb1 O3 154.76(13) 15 . ?
O6 Tb1 O3 79.51(14) . . ?
O6 Tb1 O2 142.46(15) . . ?
O6 Tb1 O2 81.09(14) 15 . ?
O6 Tb1 N1 67.85(13) . . ?
O6 Tb1 N1 132.40(13) 15 . ?
O6 Tb1 O6 120.3(2) 15 . ?
Tb4 O24 Tb5 111.00(14) . . ?
C70 O24 Tb4 128.6(3) . . ?
C70 O24 Tb5 119.9(3) . . ?
C53 O36 Tb6 134.4(3) . . ?
Tb6 O40 Tb6 109.95(13) 18_545 . ?
C51 O40 Tb6 118.5(3) . . ?
C51 O40 Tb6 129.3(3) . 18_545 ?
Tb2 O11 Tb3 109.41(13) . 2_655 ?
C33 O11 Tb2 117.8(3) . . ?
C33 O11 Tb3 128.0(3) . 2_655 ?
Tb6 O37 H37 130.1(18) . . ?
C48 O37 Tb6 116.0(3) . . ?
C48 O37 H37 106.0(16) . . ?
C75 O29 Tb5 138.7(4) . . ?
Tb1 O4 H4 123.8(17) . . ?
C6 O4 Tb1 121.3(4) . . ?
C6 O4 H4 105.3(17) . . ?
Tb3 O14 Tb2 110.44(13) . . ?
C32 O14 Tb2 119.6(3) . . ?
C32 O14 Tb3 129.6(3) . . ?
Tb4 O30 H30A 130.5(19) . . ?
C87 O30 Tb4 112.3(3) . . ?
C87 O30 H30A 106.0(17) . . ?
C66 O23 Tb4 136.2(3) . . ?
Tb4 O27 Tb5 111.14(13) 2_665 . ?
C68 O27 Tb4 127.9(3) . 2_665 ?
C68 O27 Tb5 119.1(3) . . ?
Tb2 O18 Tb3 111.90(13) . . ?
C19 O18 Tb2 128.0(3) . . ?
C19 O18 Tb3 118.3(3) . . ?
Tb2 O12 H12 122.8(17) . . ?
C36 O12 Tb2 123.9(3) . . ?
C36 O12 H12 106.2(16) . . ?
Tb5 O31 Tb4 111.21(14) 3_565 . ?
C83 O31 Tb4 119.9(3) . . ?
C83 O31 Tb5 128.2(3) . 3_565 ?
Tb5 O6AA H6AA 123.1(17) . . ?
C74 O6AA Tb5 120.7(3) . . ?
C74 O6AA H6AA 105.3(17) . . ?
Tb6 O38 H38 127.8(15) . . ?
C46 O38 Tb6 121.8(3) . . ?
C46 O38 H38 109.2(15) . . ?
C24 O16 Tb3 136.2(3) . . ?
Tb2 O19 Tb3 111.36(13) 3_665 . ?
C17 O19 Tb2 128.7(3) . 3_665 ?
C17 O19 Tb3 119.8(3) . . ?
Tb4 O33 Tb5 109.66(14) . . ?
C85 O33 Tb4 118.0(3) . . ?
C85 O33 Tb5 128.6(3) . . ?
Tb3 O20 H20 125.1(17) . . ?
C23 O20 Tb3 120.0(3) . . ?
C23 O20 H20 106.2(16) . . ?
Tb4 O32 H32 121.8(17) . . ?
C89 O32 Tb4 121.8(3) . . ?
C89 O32 H32 105.9(16) . . ?
Tb1 O5 Tb1 110.53(14) 15 . ?
C2 O5 Tb1 129.6(3) . 15 ?
C2 O5 Tb1 119.7(3) . . ?
Tb3 O17 H17 134.9(16) . . ?
C21 O17 Tb3 115.7(3) . . ?
C21 O17 H17 108.2(16) . . ?
Tb5 O26 H26A 129.7(18) . . ?
C72 O26 Tb5 115.9(3) . . ?
C72 O26 H26A 106.8(17) . . ?
C39 O9 Tb2 135.5(3) . . ?
Tb1 O3 H3 125.6(18) . . ?
C8 O3 Tb1 118.6(3) . . ?
C8 O3 H3 104.9(17) . . ?
Tb2 O13 H13 107.0 . . ?
C38 O13 Tb2 120.3(4) . . ?
C38 O13 H13 107.6 . . ?
C9 O2 Tb1 123.9(4) . . ?
C34 N3 Tb2 105.5(3) . . ?
C34 N3 C022 114.3(4) . . ?
C022 N3 Tb2 98.2(3) . . ?
C37 N3 Tb2 113.5(3) . . ?
C37 N3 C34 110.4(4) . . ?
C37 N3 C022 114.1(4) . . ?
C47 N4 Tb6 107.4(3) . . ?
C47 N4 C021 112.5(4) . . ?
C021 N4 Tb6 97.8(3) . . ?
C49 N4 Tb6 113.4(3) . . ?
C49 N4 C47 110.7(4) . . ?
C49 N4 C021 114.2(4) . . ?
C50 O41 H41A 109.5 . . ?
C16 O21 H21 109.6 . . ?
C22 N2 Tb3 105.8(3) . . ?
C20 N2 Tb3 113.8(3) . . ?
C20 N2 C22 110.2(4) . . ?
C20 N2 C18 114.5(4) . . ?
C18 N2 Tb3 98.1(3) . . ?
C18 N2 C22 113.6(4) . . ?
C3 N1 Tb1 98.2(3) . . ?
C3 N1 C5 111.1(5) . . ?
C7 N1 Tb1 111.4(4) . . ?
C7 N1 C3 113.5(5) . . ?
C7 N1 C5 112.0(6) . . ?
C5 N1 Tb1 109.9(4) . . ?
C71 N5 Tb5 112.9(3) . . ?
C71 N5 C69 112.8(4) . . ?
C73 N5 Tb5 107.4(3) . . ?
C73 N5 C71 111.0(4) . . ?
C73 N5 C69 113.7(4) . . ?
C69 N5 Tb5 98.4(3) . . ?
O16 C24 O15 125.5(5) . . ?
O16 C24 C25 117.8(5) . . ?
O15 C24 C25 116.7(4) . . ?
C88 N6 Tb4 108.8(3) . . ?
C88 N6 C86 111.2(4) . . ?
C88 N6 C84 112.6(4) . . ?
C86 N6 Tb4 111.8(3) . . ?
C86 N6 C84 113.6(4) . . ?
C84 N6 Tb4 98.2(3) . . ?
O14 C32 H32A 109.2 . . ?
O14 C32 H32B 109.2 . . ?
O14 C32 C022 112.0(4) . . ?
H32A C32 H32B 107.9 . . ?
C022 C32 H32A 109.2 . . ?
C022 C32 H32B 109.2 . . ?
O37 C48 H48A 109.3 . . ?
O37 C48 H48B 109.3 . . ?
O37 C48 C49 111.5(4) . . ?
H48A C48 H48B 108.0 . . ?
C49 C48 H48A 109.3 . . ?
C49 C48 H48B 109.3 . . ?
C1 O7 H7 109.3 . . ?
O6AA C74 H74A 109.9 . . ?
O6AA C74 H74B 109.9 . . ?
O6AA C74 C73 108.9(4) . . ?
H74A C74 H74B 108.3 . . ?
C73 C74 H74A 109.9 . . ?
C73 C74 H74B 109.9 . . ?
O23 C66 O22 124.0(5) . . ?
O23 C66 C65 119.5(5) . . ?
O22 C66 C65 116.5(5) . . ?
N4 C47 H47A 109.2 . . ?
N4 C47 H47B 109.2 . . ?
N4 C47 C46 111.9(4) . . ?
H47A C47 H47B 107.9 . . ?
C46 C47 H47A 109.2 . . ?
C46 C47 H47B 109.2 . . ?
N3 C34 H34A 109.5 . . ?
N3 C34 H34B 109.5 . . ?
N3 C34 C36 110.8(4) . . ?
H34A C34 H34B 108.1 . . ?
C36 C34 H34A 109.5 . . ?
C36 C34 H34B 109.5 . . ?
N5 C71 H71A 109.4 . . ?
N5 C71 H71B 109.4 . . ?
N5 C71 C72 111.0(5) . . ?
H71A C71 H71B 108.0 . . ?
C72 C71 H71A 109.4 . . ?
C72 C71 H71B 109.4 . . ?
O30 C87 H87A 109.5 . . ?
O30 C87 H87B 109.5 . . ?
O30 C87 C86 110.9(4) . . ?
H87A C87 H87B 108.1 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
O12 C36 C34 107.5(4) . . ?
O12 C36 H36A 110.2 . . ?
O12 C36 H36B 110.2 . . ?
C34 C36 H36A 110.2 . . ?
C34 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
N5 C73 C74 111.8(4) . . ?
N5 C73 H73A 109.3 . . ?
N5 C73 H73B 109.3 . . ?
C74 C73 H73A 109.3 . . ?
C74 C73 H73B 109.3 . . ?
H73A C73 H73B 107.9 . . ?
O40 C51 H51A 109.0 . . ?
O40 C51 H51B 109.0 . . ?
O40 C51 C021 112.8(4) . . ?
H51A C51 H51B 107.8 . . ?
C021 C51 H51A 109.0 . . ?
C021 C51 H51B 109.0 . . ?
O24 C70 H70A 109.3 . . ?
O24 C70 H70B 109.3 . . ?
O24 C70 C69 111.5(4) . . ?
H70A C70 H70B 108.0 . . ?
C69 C70 H70A 109.3 . . ?
C69 C70 H70B 109.3 . . ?
C59 C54 C53 120.7(4) . . ?
C59 C54 C55 118.7(5) . . ?
C55 C54 C53 120.6(5) . . ?
O17 C21 H21A 109.8 . . ?
O17 C21 H21B 109.8 . . ?
O17 C21 C20 109.3(4) . . ?
H21A C21 H21B 108.3 . . ?
C20 C21 H21A 109.8 . . ?
C20 C21 H21B 109.8 . . ?
O36 C53 O35 124.1(5) . . ?
O36 C53 C54 119.5(4) . . ?
O35 C53 C54 116.4(4) . . ?
O29 C75 C76 115.5(5) . . ?
O28 C75 O29 125.0(5) . . ?
O28 C75 C76 119.5(5) . . ?
H52A C52 H52B 108.1 . . ?
C021 C52 H52A 109.5 . . ?
C021 C52 H52B 109.5 . . ?
O39 C52 H52A 109.5 . . ?
O39 C52 H52B 109.5 . . ?
O39 C52 C021 110.7(4) . . ?
N1 C3 C1 115.2(4) . . ?
N1 C3 C2 108.6(4) . . ?
N1 C3 C4 108.1(4) . . ?
C1 C3 C4 105.7(4) . . ?
C2 C3 C1 109.9(4) . . ?
C2 C3 C4 109.1(5) . . ?
N4 C021 C51 108.7(4) . . ?
N4 C021 C52 108.6(4) . . ?
N4 C021 C50 111.8(4) . . ?
C52 C021 C51 108.9(4) . . ?
C52 C021 C50 109.4(4) . . ?
C50 C021 C51 109.3(4) . . ?
N3 C022 C32 107.5(4) . . ?
N3 C022 C33 109.0(4) . . ?
N3 C022 C31 115.3(4) . . ?
C33 C022 C32 109.0(4) . . ?
C33 C022 C31 108.8(4) . . ?
C31 C022 C32 107.1(4) . . ?
O11 C33 C022 114.5(4) . . ?
O11 C33 H33A 108.6 . . ?
O11 C33 H33B 108.6 . . ?
C022 C33 H33A 108.6 . . ?
C022 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
O32 C89 H89A 110.1 . . ?
O32 C89 H89B 110.1 . . ?
O32 C89 C88 108.2(4) . . ?
H89A C89 H89B 108.4 . . ?
C88 C89 H89A 110.1 . . ?
C88 C89 H89B 110.1 . . ?
O27 C68 H68A 109.0 . . ?
O27 C68 H68B 109.0 . . ?
O27 C68 C69 112.7(4) . . ?
H68A C68 H68B 107.8 . . ?
C69 C68 H68A 109.0 . . ?
C69 C68 H68B 109.0 . . ?
N3 C37 H37A 108.6 . . ?
N3 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C38 C37 N3 114.6(5) . . ?
C38 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
N6 C88 C89 110.8(4) . . ?
N6 C88 H88A 109.5 . . ?
N6 C88 H88B 109.5 . . ?
C89 C88 H88A 109.5 . . ?
C89 C88 H88B 109.5 . . ?
H88A C88 H88B 108.1 . . ?
C60 C65 C66 120.4(5) . . ?
C60 C65 C64 119.2(5) . . ?
C64 C65 C66 120.3(5) . . ?
N4 C49 C48 112.6(4) . . ?
N4 C49 H49A 109.1 . . ?
N4 C49 H49B 109.1 . . ?
C48 C49 H49A 109.1 . . ?
C48 C49 H49B 109.1 . . ?
H49A C49 H49B 107.8 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C25 120.5(5) . . ?
O9 C39 C40 117.2(5) . . ?
O8 C39 O9 125.3(5) . . ?
O8 C39 C40 117.4(4) . . ?
O19 C17 H17A 109.4 . . ?
O19 C17 H17B 109.4 . . ?
O19 C17 C18 111.3(4) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
O20 C23 H23A 110.2 . . ?
O20 C23 H23B 110.2 . . ?
O20 C23 C22 107.7(4) . . ?
H23A C23 H23B 108.5 . . ?
C22 C23 H23A 110.2 . . ?
C22 C23 H23B 110.2 . . ?
C30 C25 C24 119.8(5) . . ?
C26 C25 C24 120.9(4) . . ?
C26 C25 C30 119.2(5) . . ?
N2 C22 C23 110.5(4) . . ?
N2 C22 H22A 109.6 . . ?
N2 C22 H22B 109.6 . . ?
C23 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.1(5) . . ?
C27 C26 H26 119.9 . . ?
N6 C86 C87 112.9(4) . . ?
N6 C86 H86A 109.0 . . ?
N6 C86 H86B 109.0 . . ?
C87 C86 H86A 109.0 . . ?
C87 C86 H86B 109.0 . . ?
H86A C86 H86B 107.8 . . ?
C15 C10 C9 120.6(5) . . ?
C11 C10 C9 119.3(6) . . ?
C11 C10 C15 120.0(6) . . ?
N2 C20 C21 113.2(4) . . ?
N2 C20 H20A 108.9 . . ?
N2 C20 H20B 108.9 . . ?
C21 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
H20A C20 H20B 107.8 . . ?
O38 C46 C47 108.2(4) . . ?
O38 C46 H46A 110.1 . . ?
O38 C46 H46B 110.1 . . ?
C47 C46 H46A 110.1 . . ?
C47 C46 H46B 110.1 . . ?
H46A C46 H46B 108.4 . . ?
O31 C83 H83A 109.5 . . ?
O31 C83 H83B 109.5 . . ?
O31 C83 C84 110.5(4) . . ?
H83A C83 H83B 108.1 . . ?
C84 C83 H83A 109.5 . . ?
C84 C83 H83B 109.5 . . ?
O1 C9 C10 118.2(5) . . ?
O2 C9 O1 123.3(6) . . ?
O2 C9 C10 118.4(6) . . ?
O33 C85 H85A 108.8 . . ?
O33 C85 H85B 108.8 . . ?
O33 C85 C84 113.8(4) . . ?
H85A C85 H85B 107.7 . . ?
C84 C85 H85A 108.8 . . ?
C84 C85 H85B 108.8 . . ?
N5 C69 C70 108.2(4) . . ?
N5 C69 C68 109.1(4) . . ?
N5 C69 C67 114.1(4) . . ?
C70 C69 C67 107.3(4) . . ?
C68 C69 C70 108.9(4) . . ?
C68 C69 C67 109.2(4) . . ?
C65 C60 H60 119.8 . . ?
C61 C60 C65 120.4(5) . . ?
C61 C60 H60 119.8 . . ?
O21 C16 H16A 109.1 . . ?
O21 C16 H16B 109.1 . . ?
O21 C16 C18 112.3(4) . . ?
H16A C16 H16B 107.9 . . ?
C18 C16 H16A 109.1 . . ?
C18 C16 H16B 109.1 . . ?
N6 C84 C83 109.3(4) . . ?
N6 C84 C85 108.4(4) . . ?
N6 C84 C82 109.7(4) . . ?
C83 C84 C85 107.9(4) . . ?
C83 C84 C82 111.5(4) . . ?
C82 C84 C85 110.0(4) . . ?
O41 C50 C021 112.6(4) . . ?
O41 C50 H50A 109.1 . . ?
O41 C50 H50B 109.1 . . ?
C021 C50 H50A 109.1 . . ?
C021 C50 H50B 109.1 . . ?
H50A C50 H50B 107.8 . . ?
O26 C72 C71 113.2(5) . . ?
O26 C72 H72A 108.9 . . ?
O26 C72 H72B 108.9 . . ?
C71 C72 H72A 108.9 . . ?
C71 C72 H72B 108.9 . . ?
H72A C72 H72B 107.7 . . ?
O18 C19 H19A 108.8 . . ?
O18 C19 H19B 108.8 . . ?
O18 C19 C18 113.8(4) . . ?
H19A C19 H19B 107.7 . . ?
C18 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
C69 C67 H67A 108.9 . . ?
C69 C67 H67B 108.9 . . ?
H67A C67 H67B 107.7 . . ?
O25 C67 C69 113.5(5) . . ?
O25 C67 H67A 108.9 . . ?
O25 C67 H67B 108.9 . . ?
N2 C18 C17 107.2(4) . . ?
N2 C18 C16 111.9(4) . . ?
N2 C18 C19 109.8(4) . . ?
C17 C18 C16 111.1(4) . . ?
C19 C18 C17 108.6(4) . . ?
C19 C18 C16 108.2(4) . . ?
C58 C57 H57 120.3 . . ?
C58 C57 C56 119.3(5) . . ?
C56 C57 H57 120.3 . . ?
C61 C62 H62 120.2 . . ?
C63 C62 H62 120.2 . . ?
C63 C62 C61 119.6(5) . . ?
C82 O34 H34 109.5 . . ?
C60 C61 C62 120.0(5) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C45 C40 C39 120.3(5) . . ?
C41 C40 C39 121.3(5) . . ?
C41 C40 C45 118.4(5) . . ?
O7 C1 C3 114.3(4) . . ?
O7 C1 H1A 108.7 . . ?
O7 C1 H1B 108.7 . . ?
C3 C1 H1A 108.7 . . ?
C3 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C10 C15 H15 120.1 . . ?
C14 C15 C10 119.7(6) . . ?
C14 C15 H15 120.1 . . ?
C022 C31 H31A 108.6 . . ?
C022 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
O10 C31 C022 114.6(5) . . ?
O10 C31 H31A 108.6 . . ?
O10 C31 H31B 108.6 . . ?
C76 C81 H81 119.6 . . ?
C76 C81 C80 120.9(6) . . ?
C80 C81 H81 119.6 . . ?
C54 C59 H59 119.3 . . ?
C54 C59 C58 121.4(5) . . ?
C58 C59 H59 119.3 . . ?
C57 C58 C59 119.6(5) . . ?
C57 C58 H58 120.2 . . ?
C59 C58 H58 120.2 . . ?
C15 C14 H14 119.3 . . ?
C15 C14 C13 121.5(7) . . ?
C13 C14 H14 119.3 . . ?
C65 C64 H64 119.8 . . ?
C63 C64 C65 120.4(5) . . ?
C63 C64 H64 119.8 . . ?
O4 C6 H6A 108.8 . . ?
O4 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C5 C6 O4 113.7(6) . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
O3 C8 H8A 109.3 . . ?
O3 C8 H8B 109.3 . . ?
O3 C8 C7 111.7(5) . . ?
H8A C8 H8B 107.9 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C43 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C41 C42 C43 118.9(6) . . ?
C62 C63 C64 120.4(5) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C81 C76 C75 120.4(5) . . ?
C81 C76 C77 118.9(6) . . ?
C77 C76 C75 120.7(6) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 119.9(6) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 120.0(6) . . ?
C76 C77 H77 119.7 . . ?
C78 C77 C76 120.6(7) . . ?
C78 C77 H77 119.7 . . ?
C40 C45 C44 120.7(6) . . ?
C40 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C84 C82 H82A 108.7 . . ?
C84 C82 H82B 108.7 . . ?
O34 C82 C84 114.2(5) . . ?
O34 C82 H82A 108.7 . . ?
O34 C82 H82B 108.7 . . ?
H82A C82 H82B 107.6 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.2(6) . . ?
C44 C43 H43 119.9 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.0(7) . . ?
C12 C11 H11 120.5 . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.3(6) . . ?
C56 C55 H55 119.8 . . ?
O5 C2 C3 112.9(4) . . ?
O5 C2 H2A 109.0 . . ?
O5 C2 H2B 109.0 . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C40 C41 H41 119.1 . . ?
C42 C41 C40 121.8(6) . . ?
C42 C41 H41 119.1 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.9(6) . . ?
C28 C27 H27 120.1 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.2(5) . . ?
C28 C29 H29 119.9 . . ?
C11 C12 H12A 119.1 . . ?
C11 C12 C13 121.7(7) . . ?
C13 C12 H12A 119.1 . . ?
C31 O10 H10 104.2 . . ?
C14 C13 C12 118.0(7) . . ?
C14 C13 H13A 121.0 . . ?
C12 C13 H13A 121.0 . . ?
N1 C7 C8 113.3(5) . . ?
N1 C7 H7A 108.9 . . ?
N1 C7 H7B 108.9 . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C77 C78 H78 120.1 . . ?
C79 C78 C77 119.8(6) . . ?
C79 C78 H78 120.1 . . ?
O13 C38 C37 117.3(6) . . ?
O13 C38 H38A 108.0 . . ?
O13 C38 H38B 108.0 . . ?
C37 C38 H38A 108.0 . . ?
C37 C38 H38B 108.0 . . ?
H38A C38 H38B 107.2 . . ?
N1 C5 H5A 107.8 . . ?
N1 C5 H5B 107.8 . . ?
C6 C5 N1 118.2(6) . . ?
C6 C5 H5A 107.8 . . ?
C6 C5 H5B 107.8 . . ?
H5A C5 H5B 107.1 . . ?
C78 C79 H79 119.7 . . ?
C78 C79 C80 120.5(7) . . ?
C80 C79 H79 119.7 . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
O6 C4 C3 112.4(4) . . ?
O6 C4 H4A 109.1 . . ?
O6 C4 H4B 109.1 . . ?
C81 C80 H80 120.4 . . ?
C79 C80 C81 119.3(7) . . ?
C79 C80 H80 120.4 . . ?
C57 C56 C55 120.7(6) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C67 O25 H25 109.5 . . ?
Tb1 O6 Tb1 110.68(14) 14_455 . ?
C4 O6 Tb1 120.0(3) . . ?
C4 O6 Tb1 128.4(3) . 14_455 ?
Tb6 O39 Tb6 112.22(13) 17 . ?
C52 O39 Tb6 127.2(3) . 17 ?
C52 O39 Tb6 120.1(3) . . ?

_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 18 9 ' '
2 0.000 0.000 0.058 7 1 ' '
3 0.000 0.000 0.139 18 8 ' '
4 0.000 0.000 0.236 771 182 ' '
5 0.000 0.000 0.336 21 7 ' '
6 0.000 0.000 0.420 105 26 ' '
7 0.333 -0.333 0.431 775 183 ' '
8 0.000 0.000 0.500 28 10 ' '
9 0.667 0.333 0.569 775 183 ' '
10 0.000 0.000 0.580 105 26 ' '
11 0.000 0.000 0.664 21 7 ' '
12 0.000 0.000 0.764 771 182 ' '
13 0.000 0.000 0.861 18 8 ' '
14 0.000 0.000 0.942 7 1 ' '
15 0.667 0.333 0.098 763 181 ' '
16 0.667 0.333 0.753 102 26 ' '
17 0.667 0.333 0.914 103 26 ' '
18 0.667 0.333 0.833 25 10 ' '
19 0.667 0.333 -0.003 17 7 ' '
20 0.666 0.333 0.194 16 8 ' '
21 0.667 0.333 0.275 7 1 ' '
22 0.666 0.333 0.333 16 8 ' '
23 0.667 0.333 0.391 7 1 ' '
24 0.666 0.333 0.472 16 8 ' '
25 0.667 0.333 0.669 17 7 ' '
26 0.333 0.667 0.902 763 181 ' '
27 0.333 0.667 0.086 103 26 ' '
28 0.333 0.667 0.247 102 26 ' '
29 0.333 0.667 0.167 25 10 ' '
30 0.333 0.667 0.003 17 7 ' '
31 0.333 0.666 0.331 17 7 ' '
32 0.333 0.666 0.528 16 8 ' '
33 0.333 0.667 0.609 7 1 ' '
34 0.333 0.666 0.667 16 8 ' '
35 0.333 0.667 0.725 7 1 ' '
36 0.333 0.666 0.806 16 8 ' '
_platon_squeeze_details          
;
The disordered solvent molecules are a mixture of two
H2O and one toulene for each hexanuclear ring.
;
####################################################################### 
# 
# 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
_audit_block_doi                 10.5517/ccdc.csd.cc1nv7qg
_database_code_depnum_ccdc_archive 'CCDC 1544566'
_audit_update_record             
;
2017-07-14 deposited with the CCDC.
2017-07-17 downloaded from the CCDC.
;
_audit_creation_date             2017-07-03
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.06.29 svn.r3433 for OlexSys, GUI svn.r5356)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H132 Gd6 N6 O42,2(H2O),C7 H8'
_chemical_formula_sum            'C97 H144 Gd6 N6 O44'
_chemical_formula_weight         3041.69
_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'
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'
Gd Gd -0.1653 3.9035 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   26.842(4)
_cell_length_b                   26.842(4)
_cell_length_c                   78.271(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     48838(17)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    27636
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.000
_cell_measurement_theta_min      1.019
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.7
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             27636
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            21319
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.019
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20154
_reflns_number_total             21319
_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.
Some large electron peaks due to a solvent toluene molecule(s) was found
in the unit cell. As we failed to model them properly, the rest molecules
were refined without the effect of the solvent molecule(s) by the Platon
squeeze technique. Despite using Platon squeeze for smoothing the residual
electron densities, some peaks having electron densities greater than 1.0
are still observed.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.813
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1335
_refine_ls_number_reflns         21319
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0283
_refine_ls_restrained_S_all      22.597
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0420P)²+574.4930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0775
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H21 of O21, H30 of O30, All C(H,H) groups
 At 1.5 times of:
  H4 of O4, H3 of O3, H7 of O7, H38 of O38, H37 of O37, H41 of O41, H17 of
  O17, H10 of O10, H13 of O13, H12 of O12, H19 of O19, H26 of O26, H32A of O32,
  H5AA of O5AA, H25 of O25, H34A of O34
2. Restrained distances
 O32-H32
 0.85 with sigma of 0.01
 O30-H31
 0.85 with sigma of 0.01
 O3-H3
 0.85 with sigma of 0.01
 O4-H4
 0.85 with sigma of 0.01
 O12-H12
 0.85 with sigma of 0.01
 O13-H13
 0.85 with sigma of 0.01
 O17-H17
 0.85 with sigma of 0.01
 O19-H19
 0.85 with sigma of 0.01
 O5AA-H5AA
 0.85 with sigma of 0.01
 O26-H26
 0.85 with sigma of 0.01
 O37-H37
 0.85 with sigma of 0.01
 O38-H38
 0.85 with sigma of 0.01
 O32-H32A
 0.85 with sigma of 0.01
 C61-H32
 1.880457 with sigma of 0.02
 Gd4-H32
 3.016725 with sigma of 0.02
 C67-H31
 1.860227 with sigma of 0.02
 Gd4-H31
 3.092556 with sigma of 0.02
 C8-H3
 1.888437 with sigma of 0.02
 Gd1-H3
 3.16481 with sigma of 0.02
 C6-H4
 1.898391 with sigma of 0.02
 Gd1-H4
 3.084489 with sigma of 0.02
 C23-H12
 1.908177 with sigma of 0.02
 Gd2-H12
 3.097851 with sigma of 0.02
 C25-H13
 1.855828 with sigma of 0.02
 Gd2-H13
 3.128949 with sigma of 0.02
 C42-H17
 1.898065 with sigma of 0.02
 Gd3-H17
 3.127123 with sigma of 0.02
 C38-H19
 1.902389 with sigma of 0.02
 Gd3-H19
 3.193787 with sigma of 0.02
 C60-H5AA
 1.886212 with sigma of 0.02
 Gd5-H5AA
 3.082672 with sigma of 0.02
 C58-H26
 1.901985 with sigma of 0.02
 Gd5-H26
 3.124799 with sigma of 0.02
 C81-H37
 1.875206 with sigma of 0.02
 Gd6-H37
 3.119781 with sigma of 0.02
 C83-H38
 1.889961 with sigma of 0.02
 Gd6-H38
 3.145194 with sigma of 0.02
 C61-H32A
 1.8843 with sigma of 0.02
 Gd4-H32A
 3.014557 with sigma of 0.02
3.a Riding coordinates:
 O21(H21), O30(H30)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C2(H2A,H2B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B),
 C27(H27A,H27B), C29(H29A,H29B), C30(H30A,H30B), C38(H38A,H38B), C39(H39A,H39B),
  C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C45(H45A,
 H45B), C53(H53A,H53B), C54(H54A,H54B), C56(H56A,H56B), C57(H57A,H57B),
 C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B),
  C63(H63A,H63B), C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,
 H68B), C76(H76A,H76B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B),
 C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B)
3.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12A), C13(H13A), C14(H14), C15(H15), C16(H16), C17(H17A),
 C18(H18), C19(H19A), C20(H20), C31(H31), C32(H32), C33(H33), C34(H34),
 C35(H35), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C69(H69), C70(H70),
  C71(H71), C72(H72), C73(H73), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90)
3.d Idealised tetrahedral OH refined as rotating group:
 O7(H7), O10(H10), O25(H25), O34(H34A), O41(H41)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Gd1 Gd 0.86143(2) 0.85545(2) 0.50229(2) 0.01289(4) Uani 1 1 d D . . . .
O1 O 0.80876(11) 0.80950(11) 0.52824(3) 0.0190(5) Uani 1 1 d . . . . .
O2 O 0.77832(17) 0.71565(13) 0.52608(5) 0.0438(9) Uani 1 1 d . . . . .
O3 O 0.75568(11) 0.81367(12) 0.49731(4) 0.0233(6) Uani 1 1 d D . . . .
H3 H 0.7291(7) 0.8088(16) 0.5043(3) 0.035 Uiso 1 1 d DR . . . .
O4 O 0.84001(11) 0.75439(11) 0.50021(4) 0.0211(5) Uani 1 1 d D . . . .
H4 H 0.8260(18) 0.7304(7) 0.5086(2) 0.032 Uiso 1 1 d DR . . . .
O5 O 0.86008(10) 0.92208(10) 0.48359(3) 0.0147(5) Uani 1 1 d . . . . .
O6 O 0.93850(11) 0.87735(12) 0.48404(3) 0.0175(5) Uani 1 1 d . . . . .
O7 O 0.89779(17) 0.90047(15) 0.43235(4) 0.0390(8) Uani 1 1 d . . . . .
H7 H 0.8996 0.9293 0.4366 0.058 Uiso 1 1 calc GR . . . .
N1 N 0.82898(14) 0.81067(14) 0.47165(4) 0.0206(7) Uani 1 1 d . . . . .
C1 C 0.86021(19) 0.85167(19) 0.44210(5) 0.0276(9) Uani 1 1 d . . . . .
H1A H 0.8669 0.8203 0.4393 0.033 Uiso 1 1 calc R . . . .
H1B H 0.8208 0.8398 0.4391 0.033 Uiso 1 1 calc R . . . .
C3 C 0.93139(16) 0.88313(17) 0.46645(4) 0.0180(7) Uani 1 1 d . . . . .
H3A H 0.9442 0.8606 0.4601 0.022 Uiso 1 1 calc R . . . .
H3B H 0.9557 0.9231 0.4632 0.022 Uiso 1 1 calc R . . . .
C2 C 0.85559(16) 0.91154(16) 0.46599(4) 0.0179(7) Uani 1 1 d . . . . .
H2A H 0.8824 0.9465 0.4600 0.021 Uiso 1 1 calc R . . . .
H2B H 0.8170 0.9007 0.4622 0.021 Uiso 1 1 calc R . . . .
C4 C 0.86847(16) 0.86357(16) 0.46136(5) 0.0188(7) Uani 1 1 d . . . . .
C5 C 0.84357(18) 0.76441(17) 0.46988(5) 0.0231(8) Uani 1 1 d . . . . .
H5A H 0.8851 0.7815 0.4694 0.028 Uiso 1 1 calc R . . . .
H5B H 0.8277 0.7439 0.4593 0.028 Uiso 1 1 calc R . . . .
C6 C 0.82041(17) 0.72221(16) 0.48461(5) 0.0225(8) Uani 1 1 d D . . . .
H6A H 0.7787 0.7009 0.4843 0.027 Uiso 1 1 calc R . . . .
H6B H 0.8342 0.6951 0.4838 0.027 Uiso 1 1 calc R . . . .
C7 C 0.76678(17) 0.78796(18) 0.46837(6) 0.0267(9) Uani 1 1 d . . . . .
H7A H 0.7527 0.7549 0.4609 0.032 Uiso 1 1 calc R . . . .
H7B H 0.7620 0.8172 0.4625 0.032 Uiso 1 1 calc R . . . .
C8 C 0.73060(17) 0.77029(19) 0.48470(6) 0.0291(9) Uani 1 1 d D . . . .
H8A H 0.6922 0.7631 0.4821 0.035 Uiso 1 1 calc R . . . .
H8B H 0.7273 0.7349 0.4891 0.035 Uiso 1 1 calc R . . . .
C9 C 0.77753(17) 0.75820(16) 0.53275(5) 0.0224(8) Uani 1 1 d . . . . .
C10 C 0.73451(17) 0.74465(16) 0.54695(5) 0.0214(8) Uani 1 1 d . . . . .
C11 C 0.71601(18) 0.78248(17) 0.55102(5) 0.0263(8) Uani 1 1 d . . . . .
H11 H 0.7316 0.8175 0.5453 0.032 Uiso 1 1 calc R . . . .
C12 C 0.67451(19) 0.7695(2) 0.56346(5) 0.0299(9) Uani 1 1 d . . . . .
H12A H 0.6618 0.7953 0.5658 0.036 Uiso 1 1 calc R . . . .
C13 C 0.6523(2) 0.7185(2) 0.57225(6) 0.0330(10) Uani 1 1 d . . . . .
H13A H 0.6247 0.7096 0.5807 0.040 Uiso 1 1 calc R . . . .
C14 C 0.6714(3) 0.6802(2) 0.56846(7) 0.0531(16) Uani 1 1 d . . . . .
H14 H 0.6568 0.6459 0.5745 0.064 Uiso 1 1 calc R . . . .
C15 C 0.7118(3) 0.6931(2) 0.55576(7) 0.0472(14) Uani 1 1 d . . . . .
H15 H 0.7239 0.6670 0.5531 0.057 Uiso 1 1 calc R . . . .
Gd2 Gd 0.48815(2) 0.78289(2) 0.50433(2) 0.01752(5) Uani 1 1 d D . . . .
Gd3 Gd 0.45226(2) 0.62750(2) 0.49927(2) 0.01587(5) Uani 1 1 d D . . . .
O8 O 0.60861(12) 0.90229(13) 0.53071(4) 0.0302(7) Uani 1 1 d . . . . .
O9 O 0.53503(13) 0.81223(13) 0.53140(4) 0.0310(7) Uani 1 1 d . . . . .
O10 O 0.4991(4) 0.8416(3) 0.43829(8) 0.113(3) Uani 1 1 d . . . . .
H10 H 0.5088 0.8465 0.4282 0.170 Uiso 1 1 calc GR . . . .
O11 O 0.42271(11) 0.78782(12) 0.48583(3) 0.0191(5) Uani 1 1 d . . . . .
O12 O 0.55005(12) 0.88927(11) 0.50359(4) 0.0251(6) Uani 1 1 d D . . . .
H12 H 0.5737(13) 0.9087(9) 0.5117(2) 0.038 Uiso 1 1 d DR . . . .
O13 O 0.58230(12) 0.78872(12) 0.50027(4) 0.0299(7) Uani 1 1 d D . . . .
H13 H 0.5881(12) 0.7597(8) 0.4994(5) 0.045 Uiso 1 1 d DR . . . .
O14 O 0.46722(11) 0.70828(11) 0.48497(3) 0.0181(5) Uani 1 1 d . . . . .
O15 O 0.58185(14) 0.63764(17) 0.47656(5) 0.0471(10) Uani 1 1 d . . . . .
O16 O 0.48871(12) 0.60738(12) 0.47336(4) 0.0233(6) Uani 1 1 d . . . . .
O17 O 0.56056(12) 0.68119(12) 0.50089(4) 0.0237(6) Uani 1 1 d D . . . .
H17 H 0.5808(9) 0.6763(17) 0.4931(2) 0.036 Uiso 1 1 d DR . . . .
O18 O 0.45144(13) 0.69484(12) 0.51772(3) 0.0247(6) Uani 1 1 d . . . . .
O19 O 0.45382(12) 0.53643(11) 0.50406(4) 0.0228(6) Uani 1 1 d D . . . .
H19 H 0.4273(9) 0.5010(5) 0.5045(5) 0.034 Uiso 1 1 d DR . . . .
O20 O 0.37772(12) 0.57316(12) 0.51838(3) 0.0219(6) Uani 1 1 d . . . . .
O21 O 0.4181(2) 0.6112(3) 0.57010(5) 0.0808(17) Uani 1 1 d . . . . .
H21 H 0.3988 0.6272 0.5674 0.097 Uiso 1 1 d R . . . .
N2 N 0.53154(13) 0.82294(13) 0.47411(5) 0.0214(7) Uani 1 1 d . . . . .
N3 N 0.49399(15) 0.62605(14) 0.52941(4) 0.0249(7) Uani 1 1 d . . . . .
C16 C 0.6379(2) 0.8900(2) 0.56490(7) 0.0380(11) Uani 1 1 d . . . . .
H16 H 0.6659 0.9211 0.5588 0.046 Uiso 1 1 calc R . . . .
C17 C 0.6464(2) 0.8830(3) 0.58222(7) 0.0460(14) Uani 1 1 d . . . . .
H17A H 0.6804 0.9094 0.5876 0.055 Uiso 1 1 calc R . . . .
C18 C 0.6050(3) 0.8375(3) 0.59136(7) 0.0471(14) Uani 1 1 d . . . . .
H18 H 0.6115 0.8329 0.6028 0.056 Uiso 1 1 calc R . . . .
C19 C 0.5539(2) 0.7987(3) 0.58373(6) 0.0426(12) Uani 1 1 d . . . . .
H19A H 0.5254 0.7685 0.5900 0.051 Uiso 1 1 calc R . . . .
C20 C 0.5452(2) 0.8052(2) 0.56641(6) 0.0346(10) Uani 1 1 d . . . . .
H20 H 0.5107 0.7790 0.5612 0.041 Uiso 1 1 calc R . . . .
C21 C 0.58684(18) 0.84969(19) 0.55701(6) 0.0296(9) Uani 1 1 d . . . . .
C22 C 0.57678(17) 0.85559(18) 0.53822(6) 0.0258(9) Uani 1 1 d . . . . .
C23 C 0.57605(17) 0.91888(17) 0.48795(6) 0.0280(9) Uani 1 1 d D . . . .
H23A H 0.6152 0.9261 0.4872 0.034 Uiso 1 1 calc R . . . .
H23B H 0.5772 0.9555 0.4877 0.034 Uiso 1 1 calc R . . . .
C24 C 0.54125(18) 0.88219(17) 0.47308(6) 0.0274(9) Uani 1 1 d . . . . .
H24A H 0.5044 0.8807 0.4728 0.033 Uiso 1 1 calc R . . . .
H24B H 0.5612 0.8998 0.4625 0.033 Uiso 1 1 calc R . . . .
C25 C 0.61797(19) 0.8271(2) 0.48779(7) 0.0368(11) Uani 1 1 d D . . . .
H25A H 0.6492 0.8197 0.4855 0.044 Uiso 1 1 calc R . . . .
H25B H 0.6346 0.8660 0.4921 0.044 Uiso 1 1 calc R . . . .
C26 C 0.58583(17) 0.82210(18) 0.47108(6) 0.0296(9) Uani 1 1 d . . . . .
H26A H 0.6106 0.8538 0.4636 0.036 Uiso 1 1 calc R . . . .
H26B H 0.5770 0.7866 0.4654 0.036 Uiso 1 1 calc R . . . .
C27 C 0.42791(17) 0.78240(17) 0.46811(5) 0.0205(8) Uani 1 1 d . . . . .
H27A H 0.4286 0.8147 0.4623 0.025 Uiso 1 1 calc R . . . .
H27B H 0.3944 0.7476 0.4641 0.025 Uiso 1 1 calc R . . . .
C28 C 0.48242(16) 0.78022(16) 0.46324(5) 0.0198(8) Uani 1 1 d . . . . .
C29 C 0.47174(17) 0.71939(16) 0.46739(5) 0.0205(7) Uani 1 1 d . . . . .
H29A H 0.4366 0.6911 0.4618 0.025 Uiso 1 1 calc R . . . .
H29B H 0.5031 0.7154 0.4628 0.025 Uiso 1 1 calc R . . . .
C30 C 0.4924(2) 0.78945(19) 0.44381(6) 0.0313(10) Uani 1 1 d . . . . .
H30A H 0.5265 0.7877 0.4408 0.038 Uiso 1 1 calc R . . . .
H30B H 0.4599 0.7584 0.4379 0.038 Uiso 1 1 calc R . . . .
C31 C 0.48309(18) 0.54198(19) 0.44490(5) 0.0287(9) Uani 1 1 d . . . . .
H31 H 0.4499 0.5423 0.4481 0.034 Uiso 1 1 calc DR . . . .
C32 C 0.4821(2) 0.5094(2) 0.43110(6) 0.0332(10) Uani 1 1 d . . . . .
H32 H 0.4478 0.4877 0.4252 0.040 Uiso 1 1 calc DR . . . .
C33 C 0.53081(19) 0.50808(19) 0.42577(5) 0.0290(9) Uani 1 1 d . . . . .
H33 H 0.5296 0.4863 0.4164 0.035 Uiso 1 1 calc R . . . .
C34 C 0.58176(19) 0.54050(19) 0.43497(5) 0.0280(9) Uani 1 1 d . . . . .
H34 H 0.6150 0.5403 0.4318 0.034 Uiso 1 1 calc R . . . .
C35 C 0.58275(18) 0.57284(18) 0.44880(5) 0.0259(8) Uani 1 1 d . . . . .
H35 H 0.6167 0.5943 0.4549 0.031 Uiso 1 1 calc R . . . .
C36 C 0.53321(17) 0.57371(17) 0.45375(5) 0.0236(8) Uani 1 1 d . . . . .
C37 C 0.53423(18) 0.60861(18) 0.46886(5) 0.0262(8) Uani 1 1 d . . . . .
C38 C 0.49969(19) 0.54516(19) 0.51532(6) 0.0304(9) Uani 1 1 d D . . . .
H38A H 0.5362 0.5692 0.5097 0.037 Uiso 1 1 calc R . . . .
H38B H 0.4967 0.5084 0.5178 0.037 Uiso 1 1 calc R . . . .
C39 C 0.4983(2) 0.57337(19) 0.53194(6) 0.0326(10) Uani 1 1 d . . . . .
H39A H 0.4657 0.5459 0.5387 0.039 Uiso 1 1 calc R . . . .
H39B H 0.5329 0.5834 0.5384 0.039 Uiso 1 1 calc R . . . .
C40 C 0.38991(19) 0.57576(18) 0.53603(5) 0.0262(8) Uani 1 1 d . . . . .
H40A H 0.3896 0.5409 0.5395 0.031 Uiso 1 1 calc R . . . .
H40B H 0.3603 0.5782 0.5425 0.031 Uiso 1 1 calc R . . . .
C41 C 0.4459(2) 0.68263(18) 0.53533(5) 0.0268(9) Uani 1 1 d . . . . .
H41A H 0.4096 0.6780 0.5392 0.032 Uiso 1 1 calc R . . . .
H41B H 0.4764 0.7153 0.5413 0.032 Uiso 1 1 calc R . . . .
C42 C 0.59042(18) 0.68476(18) 0.51645(6) 0.0297(9) Uani 1 1 d D . . . .
H42A H 0.6258 0.7215 0.5171 0.036 Uiso 1 1 calc R . . . .
H42B H 0.5999 0.6543 0.5168 0.036 Uiso 1 1 calc R . . . .
C43 C 0.55126(19) 0.67861(18) 0.53122(6) 0.0301(9) Uani 1 1 d . . . . .
H43A H 0.5688 0.6767 0.5419 0.036 Uiso 1 1 calc R . . . .
H43B H 0.5465 0.7121 0.5317 0.036 Uiso 1 1 calc R . . . .
C44 C 0.44851(19) 0.62780(18) 0.54009(5) 0.0270(9) Uani 1 1 d . . . . .
C45 C 0.4633(2) 0.6294(2) 0.55921(6) 0.0369(11) Uani 1 1 d . . . . .
H45A H 0.4808 0.6057 0.5609 0.044 Uiso 1 1 calc R . . . .
H45B H 0.4918 0.6685 0.5622 0.044 Uiso 1 1 calc R . . . .
Gd4 Gd 0.86745(2) 1.01727(2) 0.63688(2) 0.01324(4) Uani 1 1 d D . . . .
Gd5 Gd 0.84932(2) 0.86611(2) 0.64089(2) 0.01329(4) Uani 1 1 d D . . . .
O5AA O 0.81370(12) 0.76243(11) 0.63864(3) 0.0210(5) Uani 1 1 d D . . . .
H5AA H 0.7949(15) 0.7385(7) 0.6467(2) 0.032 Uiso 1 1 d DR . . . .
O22 O 0.73561(12) 0.98012(13) 0.61028(4) 0.0279(6) Uani 1 1 d . . . . .
O23 O 0.83115(11) 1.03481(12) 0.61059(3) 0.0229(6) Uani 1 1 d . . . . .
O24 O 0.86009(10) 0.93867(10) 0.62206(3) 0.0148(5) Uani 1 1 d . . . . .
O25 O 0.90332(13) 0.90610(14) 0.57128(4) 0.0320(7) Uani 1 1 d . . . . .
H25 H 0.9021 0.9360 0.5708 0.048 Uiso 1 1 calc GR . . . .
O26 O 0.74660(11) 0.82917(13) 0.63558(3) 0.0235(6) Uani 1 1 d D . . . .
H26 H 0.7155(6) 0.8074(18) 0.6409(3) 0.035 Uiso 1 1 d DR . . . .
O27 O 0.92352(10) 0.87688(11) 0.62327(3) 0.0157(5) Uani 1 1 d . . . . .
O28 O 0.75346(13) 0.73150(12) 0.66576(4) 0.0292(6) Uani 1 1 d . . . . .
O29 O 0.79790(11) 0.82754(11) 0.66702(3) 0.0201(5) Uani 1 1 d . . . . .
O30 O 0.82998(18) 1.08238(16) 0.64277(4) 0.0421(9) Uani 1 1 d D . . . .
H30 H 0.7967 1.0672 0.6383 0.050 Uiso 1 1 d R . . . .
O31 O 0.93920(10) 1.07916(10) 0.65584(3) 0.0156(5) Uani 1 1 d . . . . .
O32 O 0.76456(12) 0.95322(13) 0.63884(4) 0.0251(6) Uani 1 1 d D . . . .
H32A H 0.7417(7) 0.9509(18) 0.6308(2) 0.038 Uiso 1 1 d DR . . . .
O33 O 0.88224(11) 0.95511(11) 0.65475(3) 0.0161(5) Uani 1 1 d . . . . .
O34 O 0.8240(3) 0.9650(3) 0.70375(7) 0.100(2) Uani 1 1 d . . . . .
H34A H 0.8198 0.9696 0.7139 0.151 Uiso 1 1 calc GR . . . .
N4 N 0.81422(13) 0.82577(13) 0.60971(4) 0.0165(6) Uani 1 1 d . . . . .
N5 N 0.82594(13) 1.00944(13) 0.66815(4) 0.0192(6) Uani 1 1 d . . . . .
C46 C 0.72685(19) 1.0362(2) 0.58119(5) 0.0273(9) Uani 1 1 d . . . . .
H46 H 0.6933 1.0051 0.5854 0.033 Uiso 1 1 calc R . . . .
C47 C 0.7243(2) 1.0671(2) 0.56734(6) 0.0353(10) Uani 1 1 d . . . . .
H47 H 0.6891 1.0568 0.5623 0.042 Uiso 1 1 calc R . . . .
C48 C 0.7743(3) 1.1134(2) 0.56105(6) 0.0402(12) Uani 1 1 d . . . . .
H48 H 0.7724 1.1345 0.5519 0.048 Uiso 1 1 calc R . . . .
C49 C 0.8269(2) 1.1283(2) 0.56827(6) 0.0438(12) Uani 1 1 d . . . . .
H49 H 0.8605 1.1590 0.5639 0.053 Uiso 1 1 calc R . . . .
C50 C 0.8291(2) 1.09691(19) 0.58207(6) 0.0321(10) Uani 1 1 d . . . . .
H50 H 0.8645 1.1066 0.5868 0.038 Uiso 1 1 calc R . . . .
C51 C 0.77949(17) 1.05149(17) 0.58885(5) 0.0214(8) Uani 1 1 d . . . . .
C52 C 0.78223(16) 1.01920(16) 0.60440(5) 0.0197(7) Uani 1 1 d . . . . .
C53 C 0.85491(16) 0.86402(17) 0.58046(5) 0.0213(8) Uani 1 1 d . . . . .
H53A H 0.8504 0.8264 0.5783 0.026 Uiso 1 1 calc R . . . .
H53B H 0.8206 0.8637 0.5764 0.026 Uiso 1 1 calc R . . . .
C54 C 0.85674(15) 0.92909(15) 0.60431(4) 0.0154(7) Uani 1 1 d . . . . .
H54A H 0.8878 0.9624 0.5987 0.019 Uiso 1 1 calc R . . . .
H54B H 0.8206 0.9243 0.6001 0.019 Uiso 1 1 calc R . . . .
C55 C 0.86076(15) 0.87547(15) 0.59989(4) 0.0162(7) Uani 1 1 d . . . . .
C56 C 0.92024(15) 0.88539(16) 0.60569(4) 0.0161(7) Uani 1 1 d . . . . .
H56A H 0.9288 0.8594 0.5994 0.019 Uiso 1 1 calc R . . . .
H56B H 0.9494 0.9244 0.6028 0.019 Uiso 1 1 calc R . . . .
C57 C 0.75518(16) 0.81350(17) 0.60577(5) 0.0215(8) Uani 1 1 d . . . . .
H57A H 0.7297 0.7722 0.6054 0.026 Uiso 1 1 calc R . . . .
H57B H 0.7550 0.8286 0.5945 0.026 Uiso 1 1 calc R . . . .
C58 C 0.73251(16) 0.83920(19) 0.61863(5) 0.0244(8) Uani 1 1 d D . . . .
H58A H 0.7496 0.8802 0.6166 0.029 Uiso 1 1 calc R . . . .
H58B H 0.6911 0.8216 0.6175 0.029 Uiso 1 1 calc R . . . .
C59 C 0.81724(17) 0.77214(16) 0.60845(5) 0.0213(8) Uani 1 1 d . . . . .
H59A H 0.8572 0.7816 0.6084 0.026 Uiso 1 1 calc R . . . .
H59B H 0.7998 0.7527 0.5978 0.026 Uiso 1 1 calc R . . . .
C60 C 0.78642(17) 0.73282(16) 0.62324(5) 0.0245(8) Uani 1 1 d D . . . .
H60A H 0.7463 0.7226 0.6233 0.029 Uiso 1 1 calc R . . . .
H60B H 0.7883 0.6978 0.6223 0.029 Uiso 1 1 calc R . . . .
C61 C 0.73289(16) 0.94228(17) 0.65430(5) 0.0237(8) Uani 1 1 d D . . . .
H61A H 0.7009 0.9031 0.6544 0.028 Uiso 1 1 calc R . . . .
H61B H 0.7177 0.9682 0.6553 0.028 Uiso 1 1 calc R . . . .
C62 C 0.77323(16) 0.95141(17) 0.66897(5) 0.0221(8) Uani 1 1 d . . . . .
H62A H 0.7535 0.9475 0.6797 0.027 Uiso 1 1 calc R . . . .
H62B H 0.7842 0.9221 0.6686 0.027 Uiso 1 1 calc R . . . .
C63 C 0.88741(16) 0.96594(16) 0.67248(4) 0.0184(7) Uani 1 1 d . . . . .
H63A H 0.9259 0.9759 0.6760 0.022 Uiso 1 1 calc R . . . .
H63B H 0.8606 0.9309 0.6784 0.022 Uiso 1 1 calc R . . . .
C64 C 0.87601(16) 1.01457(17) 0.67808(5) 0.0201(7) Uani 1 1 d . . . . .
C65 C 0.92901(17) 1.07297(16) 0.67350(5) 0.0202(7) Uani 1 1 d . . . . .
H65A H 0.9231 1.1038 0.6776 0.024 Uiso 1 1 calc R . . . .
H65B H 0.9626 1.0763 0.6792 0.024 Uiso 1 1 calc R . . . .
C66 C 0.81102(19) 1.05456(18) 0.67209(6) 0.0278(9) Uani 1 1 d . . . . .
H66A H 0.7701 1.0361 0.6744 0.033 Uiso 1 1 calc R . . . .
H66B H 0.8311 1.0745 0.6824 0.033 Uiso 1 1 calc R . . . .
C67 C 0.8252(4) 1.0967(3) 0.65856(9) 0.087(3) Uani 1 1 d D . . . .
H67A H 0.7959 1.1079 0.6586 0.105 Uiso 1 1 calc R . . . .
H67B H 0.8613 1.1306 0.6616 0.105 Uiso 1 1 calc R . . . .
C68 C 0.8691(2) 1.0124(2) 0.69758(6) 0.0350(10) Uani 1 1 d . . . . .
H68A H 0.9037 1.0161 0.7027 0.042 Uiso 1 1 calc R . . . .
H68B H 0.8660 1.0454 0.7012 0.042 Uiso 1 1 calc R . . . .
C69 C 0.75594(19) 0.82301(19) 0.70015(5) 0.0287(9) Uani 1 1 d . . . . .
H69 H 0.7764 0.8590 0.6950 0.034 Uiso 1 1 calc R . . . .
C70 C 0.7356(2) 0.8182(2) 0.71674(6) 0.0358(10) Uani 1 1 d . . . . .
H70 H 0.7421 0.8509 0.7227 0.043 Uiso 1 1 calc R . . . .
C71 C 0.7058(2) 0.7651(2) 0.72446(6) 0.0390(11) Uani 1 1 d . . . . .
H71 H 0.6931 0.7623 0.7357 0.047 Uiso 1 1 calc R . . . .
C72 C 0.6948(2) 0.7162(2) 0.71568(6) 0.0356(10) Uani 1 1 d . . . . .
H72 H 0.6741 0.6803 0.7208 0.043 Uiso 1 1 calc R . . . .
C73 C 0.71484(19) 0.72086(19) 0.69911(5) 0.0279(9) Uani 1 1 d . . . . .
H73 H 0.7076 0.6879 0.6932 0.033 Uiso 1 1 calc R . . . .
C74 C 0.74567(16) 0.77431(17) 0.69128(5) 0.0214(8) Uani 1 1 d . . . . .
C75 C 0.76718(16) 0.77792(17) 0.67323(5) 0.0197(7) Uani 1 1 d . . . . .
Gd6 Gd 0.49099(2) 0.71064(2) 0.66496(2) 0.01567(5) Uani 1 1 d D . . . .
O35 O 0.63979(13) 0.76744(15) 0.64785(4) 0.0357(7) Uani 1 1 d . . . . .
O36 O 0.54885(13) 0.73004(17) 0.63955(4) 0.0387(8) Uani 1 1 d . . . . .
O37 O 0.54348(12) 0.65710(12) 0.66849(4) 0.0268(6) Uani 1 1 d D . . . .
H37 H 0.5278(13) 0.6201(6) 0.6671(5) 0.040 Uiso 1 1 d DR . . . .
O38 O 0.58882(11) 0.79937(12) 0.66913(4) 0.0245(6) Uani 1 1 d D . . . .
H38 H 0.6159(7) 0.8102(15) 0.6616(2) 0.037 Uiso 1 1 d DR . . . .
O39 O 0.42874(13) 0.63778(12) 0.68314(3) 0.0290(7) Uani 1 1 d . . . . .
O40 O 0.46331(13) 0.75982(13) 0.68325(3) 0.0251(6) Uani 1 1 d . . . . .
O41 O 0.52261(16) 0.76064(15) 0.73231(4) 0.0418(8) Uani 1 1 d . . . . .
H41 H 0.5089 0.7629 0.7415 0.063 Uiso 1 1 calc GR . . . .
N6 N 0.53432(14) 0.72119(15) 0.69581(4) 0.0232(7) Uani 1 1 d . . . . .
C76 C 0.48745(19) 0.70634(18) 0.72514(5) 0.0279(9) Uani 1 1 d . . . . .
H76A H 0.4496 0.6895 0.7303 0.033 Uiso 1 1 calc R . . . .
H76B H 0.5033 0.6818 0.7279 0.033 Uiso 1 1 calc R . . . .
C77 C 0.48109(16) 0.70735(16) 0.70591(5) 0.0203(8) Uani 1 1 d . . . . .
C78 C 0.4336(2) 0.6466(2) 0.70079(6) 0.0509(16) Uani 1 1 d . . . . .
H78A H 0.4416 0.6186 0.7060 0.061 Uiso 1 1 calc R . . . .
H78B H 0.3971 0.6400 0.7052 0.061 Uiso 1 1 calc R . . . .
C79 C 0.4623(3) 0.7509(3) 0.70107(5) 0.0400(12) Uani 1 1 d . . . . .
H79A H 0.4237 0.7373 0.7053 0.048 Uiso 1 1 calc R . . . .
H79B H 0.4876 0.7873 0.7066 0.048 Uiso 1 1 calc R . . . .
C80 C 0.5538(4) 0.6796(4) 0.69878(7) 0.072(2) Uani 1 1 d . . . . .
H80A H 0.5214 0.6433 0.7025 0.086 Uiso 1 1 calc R . . . .
H80B H 0.5821 0.6936 0.7079 0.086 Uiso 1 1 calc R . . . .
C81 C 0.5799(3) 0.6698(3) 0.68290(7) 0.0472(14) Uani 1 1 d D . . . .
H81A H 0.6166 0.7039 0.6806 0.057 Uiso 1 1 calc R . . . .
H81B H 0.5869 0.6381 0.6849 0.057 Uiso 1 1 calc R . . . .
C82 C 0.5807(2) 0.7809(3) 0.69898(7) 0.074(2) Uani 1 1 d . . . . .
H82A H 0.5631 0.8021 0.7034 0.089 Uiso 1 1 calc R . . . .
H82B H 0.6050 0.7797 0.7080 0.089 Uiso 1 1 calc R . . . .
C83 C 0.6171(3) 0.8131(2) 0.68516(8) 0.0616(18) Uani 1 1 d D . . . .
H83A H 0.6324 0.8537 0.6874 0.074 Uiso 1 1 calc R . . . .
H83B H 0.6492 0.8062 0.6846 0.074 Uiso 1 1 calc R . . . .
C84 C 0.59624(18) 0.7315(2) 0.63938(6) 0.0323(10) Uani 1 1 d . . . . .
C85 C 0.60063(19) 0.6871(2) 0.62894(6) 0.0352(10) Uani 1 1 d . . . . .
C86 C 0.5671(2) 0.6648(3) 0.61441(6) 0.0445(13) Uani 1 1 d . . . . .
H86 H 0.5436 0.6790 0.6107 0.053 Uiso 1 1 calc R . . . .
C87 C 0.5689(2) 0.6209(3) 0.60541(7) 0.0550(17) Uani 1 1 d . . . . .
H87 H 0.5470 0.6062 0.5956 0.066 Uiso 1 1 calc R . . . .
C88 C 0.6028(2) 0.5992(2) 0.61095(7) 0.0518(15) Uani 1 1 d . . . . .
H88 H 0.6030 0.5694 0.6050 0.062 Uiso 1 1 calc R . . . .
C89 C 0.6363(2) 0.6212(2) 0.62533(7) 0.0450(12) Uani 1 1 d . . . . .
H89 H 0.6592 0.6063 0.6290 0.054 Uiso 1 1 calc R . . . .
C90 C 0.6360(2) 0.6658(2) 0.63437(6) 0.0351(10) Uani 1 1 d . . . . .
H90 H 0.6592 0.6813 0.6440 0.042 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
Gd1 Gd1 3.8192(6) 11_566 ?
Gd1 Gd1 3.8194(5) 12_656 ?
Gd1 O1 2.429(3) . ?
Gd1 O3 2.507(3) . ?
Gd1 O4 2.481(3) . ?
Gd1 O5 2.326(2) . ?
Gd1 O5 2.281(2) 12_656 ?
Gd1 O6 2.320(2) 11_566 ?
Gd1 O6 2.335(2) . ?
Gd1 N1 2.628(3) . ?
O1 C9 1.253(5) . ?
O2 C9 1.266(5) . ?
O3 C8 1.414(5) . ?
O4 C6 1.435(5) . ?
O5 Gd1 2.281(2) 11_566 ?
O5 C2 1.400(4) . ?
O6 Gd1 2.320(2) 12_656 ?
O6 C3 1.409(4) . ?
O7 C1 1.412(6) . ?
N1 C4 1.511(5) . ?
N1 C5 1.483(5) . ?
N1 C7 1.486(5) . ?
C1 C4 1.534(5) . ?
C3 C4 1.549(5) . ?
C2 C4 1.535(5) . ?
C5 C6 1.515(6) . ?
C7 C8 1.530(6) . ?
C9 C10 1.511(5) . ?
C10 C11 1.372(6) . ?
C10 C15 1.385(6) . ?
C11 C12 1.387(6) . ?
C12 C13 1.375(6) . ?
C13 C14 1.389(7) . ?
C14 C15 1.382(7) . ?
Gd2 Gd3 3.8032(6) . ?
Gd2 Gd3 3.8141(6) 2_665 ?
Gd2 O9 2.387(3) . ?
Gd2 O11 2.331(3) . ?
Gd2 O12 2.485(3) . ?
Gd2 O13 2.473(3) . ?
Gd2 O14 2.345(2) . ?
Gd2 O18 2.308(3) . ?
Gd2 O20 2.283(3) 2_665 ?
Gd2 N2 2.619(3) . ?
Gd3 Gd2 3.8141(6) 3_565 ?
Gd3 O11 2.289(3) 3_565 ?
Gd3 O14 2.290(3) . ?
Gd3 O16 2.427(3) . ?
Gd3 O17 2.521(3) . ?
Gd3 O18 2.322(3) . ?
Gd3 O19 2.494(3) . ?
Gd3 O20 2.334(3) . ?
Gd3 N3 2.620(3) . ?
O8 C22 1.255(6) . ?
O9 C22 1.262(5) . ?
O10 C30 1.388(6) . ?
O11 Gd3 2.289(3) 2_665 ?
O11 C27 1.409(4) . ?
O12 C23 1.436(5) . ?
O13 C25 1.394(6) . ?
O14 C29 1.400(4) . ?
O15 C37 1.268(5) . ?
O16 C37 1.256(5) . ?
O17 C42 1.435(5) . ?
O18 C41 1.407(5) . ?
O19 C38 1.435(5) . ?
O20 Gd2 2.283(3) 3_565 ?
O20 C40 1.413(5) . ?
O21 C45 1.358(7) . ?
N2 C24 1.480(5) . ?
N2 C26 1.488(5) . ?
N2 C28 1.505(5) . ?
N3 C39 1.488(5) . ?
N3 C43 1.485(5) . ?
N3 C44 1.500(6) . ?
C16 C17 1.403(7) . ?
C16 C21 1.395(6) . ?
C17 C18 1.370(9) . ?
C18 C19 1.375(8) . ?
C19 C20 1.401(7) . ?
C20 C21 1.372(7) . ?
C21 C22 1.518(6) . ?
C23 C24 1.509(6) . ?
C25 C26 1.536(7) . ?
C27 C28 1.541(5) . ?
C28 C29 1.544(5) . ?
C28 C30 1.543(6) . ?
C31 C32 1.380(6) . ?
C31 C36 1.368(6) . ?
C32 C33 1.391(6) . ?
C33 C34 1.399(6) . ?
C34 C35 1.379(6) . ?
C35 C36 1.397(6) . ?
C36 C37 1.500(6) . ?
C38 C39 1.515(7) . ?
C40 C44 1.526(6) . ?
C41 C44 1.553(6) . ?
C42 C43 1.515(7) . ?
C44 C45 1.544(6) . ?
Gd4 Gd5 3.8259(6) 3_675 ?
Gd4 Gd5 3.8500(6) . ?
Gd4 O23 2.421(3) . ?
Gd4 O24 2.327(2) . ?
Gd4 O27 2.305(3) 3_675 ?
Gd4 O30 2.457(3) . ?
Gd4 O31 2.339(2) . ?
Gd4 O32 2.420(3) . ?
Gd4 O33 2.358(2) . ?
Gd4 N5 2.654(3) . ?
Gd5 Gd4 3.8257(6) 2_765 ?
Gd5 O5AA 2.456(3) . ?
Gd5 O24 2.342(2) . ?
Gd5 O26 2.454(3) . ?
Gd5 O27 2.319(2) . ?
Gd5 O29 2.394(3) . ?
Gd5 O31 2.322(2) 2_765 ?
Gd5 O33 2.357(2) . ?
Gd5 N4 2.645(3) . ?
O5AA C60 1.428(5) . ?
O22 C52 1.251(5) . ?
O23 C52 1.259(5) . ?
O24 C54 1.408(4) . ?
O25 C53 1.419(5) . ?
O26 C58 1.441(5) . ?
O27 Gd4 2.305(2) 2_765 ?
O27 C56 1.405(4) . ?
O28 C75 1.254(5) . ?
O29 C75 1.262(5) . ?
O30 C67 1.320(7) . ?
O31 Gd5 2.322(2) 3_675 ?
O31 C65 1.403(4) . ?
O32 C61 1.422(5) . ?
O33 C63 1.410(4) . ?
O34 C68 1.333(7) . ?
N4 C55 1.505(5) . ?
N4 C57 1.481(5) . ?
N4 C59 1.485(5) . ?
N5 C62 1.493(5) . ?
N5 C64 1.498(5) . ?
N5 C66 1.486(5) . ?
C46 C47 1.388(6) . ?
C46 C51 1.394(6) . ?
C47 C48 1.385(8) . ?
C48 C49 1.381(8) . ?
C49 C50 1.389(7) . ?
C50 C51 1.385(6) . ?
C51 C52 1.517(5) . ?
C53 C55 1.544(5) . ?
C54 C55 1.536(5) . ?
C55 C56 1.549(5) . ?
C57 C58 1.510(5) . ?
C59 C60 1.505(6) . ?
C61 C62 1.512(6) . ?
C63 C64 1.546(5) . ?
C64 C65 1.543(5) . ?
C64 C68 1.535(5) . ?
C66 C67 1.454(7) . ?
C69 C70 1.390(6) . ?
C69 C74 1.381(6) . ?
C70 C71 1.376(7) . ?
C71 C72 1.376(7) . ?
C72 C73 1.386(6) . ?
C73 C74 1.390(6) . ?
C74 C75 1.510(5) . ?
Gd6 Gd6 3.7918(5) 14_456 ?
Gd6 Gd6 3.7919(6) 15_556 ?
Gd6 O36 2.414(3) . ?
Gd6 O37 2.480(3) . ?
Gd6 O38 2.534(3) . ?
Gd6 O39 2.318(3) . ?
Gd6 O39 2.298(3) 15_556 ?
Gd6 O40 2.308(3) . ?
Gd6 O40 2.303(3) 14_456 ?
Gd6 N6 2.634(3) . ?
O35 C84 1.268(6) . ?
O36 C84 1.253(5) . ?
O37 C81 1.418(6) . ?
O38 C83 1.416(6) . ?
O39 Gd6 2.298(3) 14_456 ?
O39 C78 1.397(5) . ?
O40 Gd6 2.303(3) 15_556 ?
O40 C79 1.413(5) . ?
O41 C76 1.398(5) . ?
N6 C77 1.508(5) . ?
N6 C80 1.469(6) . ?
N6 C82 1.478(7) . ?
C76 C77 1.517(5) . ?
C77 C78 1.539(6) . ?
C77 C79 1.533(6) . ?
C80 C81 1.514(7) . ?
C82 C83 1.423(8) . ?
C84 C85 1.498(7) . ?
C85 C86 1.387(7) . ?
C85 C90 1.395(7) . ?
C86 C87 1.397(9) . ?
C87 C88 1.372(10) . ?
C88 C89 1.376(8) . ?
C89 C90 1.395(7) . ?

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
Gd1 Gd1 Gd1 119.126(2) 11_566 12_656 ?
O1 Gd1 Gd1 106.02(6) . 11_566 ?
O1 Gd1 Gd1 114.90(6) . 12_656 ?
O1 Gd1 O3 70.22(9) . . ?
O1 Gd1 O4 75.05(9) . . ?
O1 Gd1 N1 123.71(10) . . ?
O3 Gd1 Gd1 80.30(7) . 11_566 ?
O3 Gd1 Gd1 154.62(7) . 12_656 ?
O3 Gd1 N1 67.13(10) . . ?
O4 Gd1 Gd1 73.44(6) . 12_656 ?
O4 Gd1 Gd1 163.53(6) . 11_566 ?
O4 Gd1 O3 84.79(9) . . ?
O4 Gd1 N1 66.25(10) . . ?
O5 Gd1 Gd1 108.34(6) . 12_656 ?
O5 Gd1 Gd1 34.37(6) 12_656 12_656 ?
O5 Gd1 Gd1 33.63(6) . 11_566 ?
O5 Gd1 Gd1 117.90(6) 12_656 11_566 ?
O5 Gd1 O1 84.40(9) 12_656 . ?
O5 Gd1 O1 133.46(9) . . ?
O5 Gd1 O3 152.56(9) 12_656 . ?
O5 Gd1 O3 78.26(9) . . ?
O5 Gd1 O4 78.54(9) 12_656 . ?
O5 Gd1 O4 135.67(9) . . ?
O5 Gd1 O5 128.54(12) 12_656 . ?
O5 Gd1 O6 76.93(9) . . ?
O5 Gd1 O6 67.78(8) 12_656 . ?
O5 Gd1 O6 89.88(9) 12_656 11_566 ?
O5 Gd1 N1 123.38(9) 12_656 . ?
O5 Gd1 N1 69.41(9) . . ?
O6 Gd1 Gd1 34.98(6) 11_566 11_566 ?
O6 Gd1 Gd1 34.73(6) . 12_656 ?
O6 Gd1 Gd1 99.24(6) . 11_566 ?
O6 Gd1 Gd1 108.04(7) 11_566 12_656 ?
O6 Gd1 O1 148.97(9) . . ?
O6 Gd1 O1 83.35(9) 11_566 . ?
O6 Gd1 O3 132.85(9) . . ?
O6 Gd1 O3 97.15(9) 11_566 . ?
O6 Gd1 O4 85.80(9) . . ?
O6 Gd1 O4 156.29(9) 11_566 . ?
O6 Gd1 O5 67.30(8) 11_566 . ?
O6 Gd1 O6 109.06(13) 11_566 . ?
O6 Gd1 N1 136.14(9) 11_566 . ?
O6 Gd1 N1 66.80(10) . . ?
N1 Gd1 Gd1 101.18(7) . 11_566 ?
N1 Gd1 Gd1 91.76(7) . 12_656 ?
C9 O1 Gd1 133.9(2) . . ?
C8 O3 Gd1 116.3(2) . . ?
C6 O4 Gd1 121.9(2) . . ?
Gd1 O5 Gd1 112.00(10) 11_566 . ?
C2 O5 Gd1 119.8(2) . . ?
C2 O5 Gd1 127.8(2) . 11_566 ?
Gd1 O6 Gd1 110.29(10) 12_656 . ?
C3 O6 Gd1 129.2(2) . 12_656 ?
C3 O6 Gd1 118.3(2) . . ?
C4 N1 Gd1 98.1(2) . . ?
C5 N1 Gd1 107.6(2) . . ?
C5 N1 C4 112.5(3) . . ?
C5 N1 C7 110.7(3) . . ?
C7 N1 Gd1 113.1(2) . . ?
C7 N1 C4 114.2(3) . . ?
O7 C1 C4 112.1(3) . . ?
O6 C3 C4 113.5(3) . . ?
O5 C2 C4 111.7(3) . . ?
N1 C4 C1 111.6(3) . . ?
N1 C4 C3 108.4(3) . . ?
N1 C4 C2 108.4(3) . . ?
C1 C4 C3 110.1(3) . . ?
C1 C4 C2 109.7(3) . . ?
C2 C4 C3 108.7(3) . . ?
N1 C5 C6 111.9(3) . . ?
O4 C6 C5 107.9(3) . . ?
N1 C7 C8 113.1(3) . . ?
O3 C8 C7 111.1(3) . . ?
O1 C9 O2 124.9(4) . . ?
O1 C9 C10 118.9(3) . . ?
O2 C9 C10 116.2(3) . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 C15 118.9(4) . . ?
C15 C10 C9 120.5(4) . . ?
C10 C11 C12 121.3(4) . . ?
C13 C12 C11 119.7(4) . . ?
C12 C13 C14 119.6(4) . . ?
C15 C14 C13 120.2(4) . . ?
C14 C15 C10 120.4(5) . . ?
Gd3 Gd2 Gd3 121.009(6) . 2_665 ?
O9 Gd2 Gd3 111.56(8) . 2_665 ?
O9 Gd2 Gd3 104.90(7) . . ?
O9 Gd2 O12 72.69(10) . . ?
O9 Gd2 O13 74.93(11) . . ?
O9 Gd2 N2 127.83(11) . . ?
O11 Gd2 Gd3 34.01(6) . 2_665 ?
O11 Gd2 Gd3 102.28(7) . . ?
O11 Gd2 O9 145.12(10) . . ?
O11 Gd2 O12 90.57(10) . . ?
O11 Gd2 O13 133.77(10) . . ?
O11 Gd2 O14 77.38(9) . . ?
O11 Gd2 N2 66.95(9) . . ?
O12 Gd2 Gd3 80.44(7) . 2_665 ?
O12 Gd2 Gd3 156.22(7) . . ?
O12 Gd2 N2 66.57(10) . . ?
O13 Gd2 Gd3 75.32(7) . . ?
O13 Gd2 Gd3 157.58(7) . 2_665 ?
O13 Gd2 O12 81.33(9) . . ?
O13 Gd2 N2 68.11(10) . . ?
O14 Gd2 Gd3 34.39(6) . . ?
O14 Gd2 Gd3 107.56(6) . 2_665 ?
O14 Gd2 O9 135.81(10) . . ?
O14 Gd2 O12 134.70(10) . . ?
O14 Gd2 O13 76.81(9) . . ?
O14 Gd2 N2 68.54(10) . . ?
O18 Gd2 Gd3 110.82(8) . 2_665 ?
O18 Gd2 Gd3 34.90(7) . . ?
O18 Gd2 O9 79.62(10) . . ?
O18 Gd2 O11 113.10(10) . . ?
O18 Gd2 O12 152.30(10) . . ?
O18 Gd2 O13 91.31(10) . . ?
O18 Gd2 O14 67.76(9) . . ?
O18 Gd2 N2 134.84(10) . . ?
O20 Gd2 Gd3 34.75(7) 2_665 2_665 ?
O20 Gd2 Gd3 120.67(7) 2_665 . ?
O20 Gd2 O9 79.45(10) 2_665 . ?
O20 Gd2 O11 67.96(9) 2_665 . ?
O20 Gd2 O12 82.62(10) 2_665 . ?
O20 Gd2 O13 152.85(10) 2_665 . ?
O20 Gd2 O14 129.30(10) 2_665 . ?
O20 Gd2 O18 92.83(10) 2_665 . ?
O20 Gd2 N2 124.03(10) 2_665 . ?
N2 Gd2 Gd3 99.95(7) . . ?
N2 Gd2 Gd3 92.60(7) . 2_665 ?
Gd2 Gd3 Gd2 116.845(6) . 3_565 ?
O11 Gd3 Gd2 108.51(7) 3_565 . ?
O11 Gd3 Gd2 34.72(6) 3_565 3_565 ?
O11 Gd3 O14 88.67(9) 3_565 . ?
O11 Gd3 O16 83.82(9) 3_565 . ?
O11 Gd3 O17 155.04(9) 3_565 . ?
O11 Gd3 O18 109.83(10) 3_565 . ?
O11 Gd3 O19 90.29(9) 3_565 . ?
O11 Gd3 O20 67.80(9) 3_565 . ?
O11 Gd3 N3 136.33(10) 3_565 . ?
O14 Gd3 Gd2 114.81(6) . 3_565 ?
O14 Gd3 Gd2 35.33(6) . . ?
O14 Gd3 O16 84.44(9) . . ?
O14 Gd3 O17 82.95(9) . . ?
O14 Gd3 O18 68.43(9) . . ?
O14 Gd3 O19 157.01(9) . . ?
O14 Gd3 O20 126.47(10) . . ?
O14 Gd3 N3 125.46(10) . . ?
O16 Gd3 Gd2 108.19(7) . 3_565 ?
O16 Gd3 Gd2 114.96(7) . . ?
O16 Gd3 O17 72.03(9) . . ?
O16 Gd3 O19 72.62(9) . . ?
O16 Gd3 N3 121.74(10) . . ?
O17 Gd3 Gd2 162.24(6) . 3_565 ?
O17 Gd3 Gd2 77.31(6) . . ?
O17 Gd3 N3 65.40(10) . . ?
O18 Gd3 Gd2 97.51(8) . 3_565 ?
O18 Gd3 Gd2 34.65(7) . . ?
O18 Gd3 O16 148.72(10) . . ?
O18 Gd3 O17 88.89(10) . . ?
O18 Gd3 O19 132.89(9) . . ?
O18 Gd3 O20 75.47(10) . . ?
O18 Gd3 N3 67.79(10) . . ?
O19 Gd3 Gd2 75.03(6) . 3_565 ?
O19 Gd3 Gd2 160.06(6) . . ?
O19 Gd3 O17 88.46(9) . . ?
O19 Gd3 N3 68.48(10) . . ?
O20 Gd3 Gd2 33.88(7) . 3_565 ?
O20 Gd3 Gd2 106.64(7) . . ?
O20 Gd3 O16 135.35(10) . . ?
O20 Gd3 O17 135.07(9) . . ?
O20 Gd3 O19 73.77(10) . . ?
O20 Gd3 N3 69.70(10) . . ?
N3 Gd3 Gd2 92.67(7) . . ?
N3 Gd3 Gd2 101.68(8) . 3_565 ?
C22 O9 Gd2 139.3(3) . . ?
Gd3 O11 Gd2 111.28(11) 2_665 . ?
C27 O11 Gd2 119.3(2) . . ?
C27 O11 Gd3 127.4(2) . 2_665 ?
C23 O12 Gd2 121.1(2) . . ?
C25 O13 Gd2 116.1(2) . . ?
Gd3 O14 Gd2 110.28(10) . . ?
C29 O14 Gd2 119.7(2) . . ?
C29 O14 Gd3 129.6(2) . . ?
C37 O16 Gd3 136.3(3) . . ?
C42 O17 Gd3 121.8(2) . . ?
Gd2 O18 Gd3 110.45(11) . . ?
C41 O18 Gd2 128.6(2) . . ?
C41 O18 Gd3 118.0(2) . . ?
C38 O19 Gd3 111.5(2) . . ?
Gd2 O20 Gd3 111.38(11) 3_565 . ?
C40 O20 Gd2 128.6(2) . 3_565 ?
C40 O20 Gd3 119.4(2) . . ?
C24 N2 Gd2 107.1(2) . . ?
C24 N2 C26 111.1(3) . . ?
C24 N2 C28 113.9(3) . . ?
C26 N2 Gd2 112.1(3) . . ?
C26 N2 C28 112.9(3) . . ?
C28 N2 Gd2 99.1(2) . . ?
C39 N3 Gd3 111.8(2) . . ?
C39 N3 C44 114.0(3) . . ?
C43 N3 Gd3 108.6(2) . . ?
C43 N3 C39 110.8(3) . . ?
C43 N3 C44 112.9(3) . . ?
C44 N3 Gd3 98.1(2) . . ?
C21 C16 C17 119.0(5) . . ?
C18 C17 C16 120.7(5) . . ?
C17 C18 C19 120.3(5) . . ?
C18 C19 C20 119.4(6) . . ?
C21 C20 C19 120.8(5) . . ?
C16 C21 C22 120.3(5) . . ?
C20 C21 C16 119.6(5) . . ?
C20 C21 C22 120.0(4) . . ?
O8 C22 O9 124.8(4) . . ?
O8 C22 C21 119.3(4) . . ?
O9 C22 C21 115.9(4) . . ?
O12 C23 C24 109.0(3) . . ?
N2 C24 C23 112.2(4) . . ?
O13 C25 C26 112.6(4) . . ?
N2 C26 C25 112.0(4) . . ?
O11 C27 C28 113.1(3) . . ?
N2 C28 C27 108.5(3) . . ?
N2 C28 C29 108.4(3) . . ?
N2 C28 C30 114.8(3) . . ?
C27 C28 C29 108.1(3) . . ?
C27 C28 C30 109.2(3) . . ?
C30 C28 C29 107.6(3) . . ?
O14 C29 C28 112.5(3) . . ?
O10 C30 C28 113.2(4) . . ?
C36 C31 C32 119.5(4) . . ?
C31 C32 C33 122.0(4) . . ?
C32 C33 C34 118.0(4) . . ?
C35 C34 C33 120.1(4) . . ?
C34 C35 C36 120.6(4) . . ?
C31 C36 C35 119.8(4) . . ?
C31 C36 C37 119.6(4) . . ?
C35 C36 C37 120.6(4) . . ?
O15 C37 C36 117.1(4) . . ?
O16 C37 O15 123.5(4) . . ?
O16 C37 C36 119.4(4) . . ?
O19 C38 C39 112.0(4) . . ?
N3 C39 C38 113.2(3) . . ?
O20 C40 C44 110.9(3) . . ?
O18 C41 C44 114.0(3) . . ?
O17 C42 C43 107.8(3) . . ?
N3 C43 C42 111.3(3) . . ?
N3 C44 C40 109.7(3) . . ?
N3 C44 C41 108.6(3) . . ?
N3 C44 C45 109.8(4) . . ?
C40 C44 C41 107.7(4) . . ?
C40 C44 C45 111.1(4) . . ?
C45 C44 C41 109.9(3) . . ?
O21 C45 C44 115.3(4) . . ?
Gd5 Gd4 Gd5 120.057(6) 3_675 . ?
O23 Gd4 Gd5 115.03(7) . . ?
O23 Gd4 Gd5 102.89(7) . 3_675 ?
O23 Gd4 O30 70.95(10) . . ?
O23 Gd4 N5 127.25(10) . . ?
O24 Gd4 Gd5 117.62(6) . 3_675 ?
O24 Gd4 Gd5 34.58(6) . . ?
O24 Gd4 O23 83.86(9) . . ?
O24 Gd4 O30 149.20(11) . . ?
O24 Gd4 O31 128.78(9) . . ?
O24 Gd4 O32 80.69(10) . . ?
O24 Gd4 O33 67.81(8) . . ?
O24 Gd4 N5 123.06(9) . . ?
O27 Gd4 Gd5 108.66(6) 3_675 . ?
O27 Gd4 Gd5 34.28(6) 3_675 3_675 ?
O27 Gd4 O23 80.48(9) 3_675 . ?
O27 Gd4 O24 89.83(9) 3_675 . ?
O27 Gd4 O30 102.74(12) 3_675 . ?
O27 Gd4 O31 67.59(9) 3_675 . ?
O27 Gd4 O32 155.78(9) 3_675 . ?
O27 Gd4 O33 107.31(9) 3_675 . ?
O27 Gd4 N5 135.76(9) 3_675 . ?
O30 Gd4 Gd5 85.92(10) . 3_675 ?
O30 Gd4 Gd5 148.57(10) . . ?
O30 Gd4 N5 65.05(11) . . ?
O31 Gd4 Gd5 108.79(6) . . ?
O31 Gd4 Gd5 34.70(6) . 3_675 ?
O31 Gd4 O23 132.03(9) . . ?
O31 Gd4 O30 81.96(11) . . ?
O31 Gd4 O32 134.91(9) . . ?
O31 Gd4 O33 75.87(9) . . ?
O31 Gd4 N5 68.60(9) . . ?
O32 Gd4 Gd5 75.42(7) . . ?
O32 Gd4 Gd5 161.63(7) . 3_675 ?
O32 Gd4 O23 76.40(9) . . ?
O32 Gd4 O30 76.45(12) . . ?
O32 Gd4 N5 66.44(10) . . ?
O33 Gd4 Gd5 98.35(6) . 3_675 ?
O33 Gd4 Gd5 35.25(6) . . ?
O33 Gd4 O23 150.25(9) . . ?
O33 Gd4 O30 131.72(10) . . ?
O33 Gd4 O32 89.76(9) . . ?
O33 Gd4 N5 67.00(9) . . ?
N5 Gd4 Gd5 101.56(7) . 3_675 ?
N5 Gd4 Gd5 90.83(7) . . ?
Gd4 Gd5 Gd4 118.617(6) 2_765 . ?
O5AA Gd5 Gd4 163.94(6) . . ?
O5AA Gd5 Gd4 73.93(6) . 2_765 ?
O5AA Gd5 N4 67.21(9) . . ?
O24 Gd5 Gd4 34.34(6) . . ?
O24 Gd5 Gd4 107.94(6) . 2_765 ?
O24 Gd5 O5AA 135.53(9) . . ?
O24 Gd5 O26 82.88(9) . . ?
O24 Gd5 O29 134.58(9) . . ?
O24 Gd5 O33 67.60(8) . . ?
O24 Gd5 N4 68.32(9) . . ?
O26 Gd5 Gd4 86.36(7) . . ?
O26 Gd5 Gd4 150.01(7) . 2_765 ?
O26 Gd5 O5AA 78.92(10) . . ?
O26 Gd5 N4 65.17(9) . . ?
O27 Gd5 Gd4 99.91(6) . . ?
O27 Gd5 Gd4 34.04(6) . 2_765 ?
O27 Gd5 O5AA 85.53(9) . . ?
O27 Gd5 O24 77.35(9) . . ?
O27 Gd5 O26 132.15(9) . . ?
O27 Gd5 O29 146.67(9) . . ?
O27 Gd5 O31 67.64(9) . 2_765 ?
O27 Gd5 O33 106.50(9) . . ?
O27 Gd5 N4 67.06(9) . . ?
O29 Gd5 Gd4 105.50(6) . . ?
O29 Gd5 Gd4 113.03(7) . 2_765 ?
O29 Gd5 O5AA 75.97(9) . . ?
O29 Gd5 O26 71.44(9) . . ?
O29 Gd5 N4 126.93(10) . . ?
O31 Gd5 Gd4 116.22(6) 2_765 . ?
O31 Gd5 Gd4 34.99(6) 2_765 2_765 ?
O31 Gd5 O5AA 79.84(9) 2_765 . ?
O31 Gd5 O24 127.78(9) 2_765 . ?
O31 Gd5 O26 149.09(9) 2_765 . ?
O31 Gd5 O29 81.80(9) 2_765 . ?
O31 Gd5 O33 86.28(9) 2_765 . ?
O31 Gd5 N4 125.01(9) 2_765 . ?
O33 Gd5 Gd4 35.28(6) . . ?
O33 Gd5 Gd4 104.69(6) . 2_765 ?
O33 Gd5 O5AA 156.64(9) . . ?
O33 Gd5 O26 105.29(9) . . ?
O33 Gd5 O29 83.56(9) . . ?
O33 Gd5 N4 135.74(9) . . ?
N4 Gd5 Gd4 92.30(6) . 2_765 ?
N4 Gd5 Gd4 100.82(7) . . ?
C60 O5AA Gd5 119.5(2) . . ?
C52 O23 Gd4 135.8(3) . . ?
Gd4 O24 Gd5 111.08(10) . . ?
C54 O24 Gd4 128.8(2) . . ?
C54 O24 Gd5 119.9(2) . . ?
C58 O26 Gd5 115.3(2) . . ?
Gd4 O27 Gd5 111.68(10) 2_765 . ?
C56 O27 Gd4 127.7(2) . 2_765 ?
C56 O27 Gd5 118.9(2) . . ?
C75 O29 Gd5 135.8(2) . . ?
C67 O30 Gd4 121.1(3) . . ?
Gd5 O31 Gd4 110.31(10) 3_675 . ?
C65 O31 Gd4 119.9(2) . . ?
C65 O31 Gd5 129.5(2) . 3_675 ?
C61 O32 Gd4 123.5(2) . . ?
Gd5 O33 Gd4 109.48(10) . . ?
C63 O33 Gd4 118.2(2) . . ?
C63 O33 Gd5 127.6(2) . . ?
C55 N4 Gd5 98.07(19) . . ?
C57 N4 Gd5 113.9(2) . . ?
C57 N4 C55 114.4(3) . . ?
C57 N4 C59 110.0(3) . . ?
C59 N4 Gd5 106.1(2) . . ?
C59 N4 C55 113.7(3) . . ?
C62 N5 Gd4 105.3(2) . . ?
C62 N5 C64 114.3(3) . . ?
C64 N5 Gd4 98.6(2) . . ?
C66 N5 Gd4 113.6(2) . . ?
C66 N5 C62 109.9(3) . . ?
C66 N5 C64 114.3(3) . . ?
C47 C46 C51 120.3(4) . . ?
C48 C47 C46 120.0(4) . . ?
C49 C48 C47 120.4(4) . . ?
C48 C49 C50 119.3(5) . . ?
C51 C50 C49 121.2(4) . . ?
C46 C51 C52 120.5(4) . . ?
C50 C51 C46 118.7(4) . . ?
C50 C51 C52 120.7(4) . . ?
O22 C52 O23 125.2(4) . . ?
O22 C52 C51 117.4(3) . . ?
O23 C52 C51 117.3(3) . . ?
O25 C53 C55 112.3(3) . . ?
O24 C54 C55 111.5(3) . . ?
N4 C55 C53 111.7(3) . . ?
N4 C55 C54 107.4(3) . . ?
N4 C55 C56 109.3(3) . . ?
C53 C55 C56 108.4(3) . . ?
C54 C55 C53 111.1(3) . . ?
C54 C55 C56 108.8(3) . . ?
O27 C56 C55 113.7(3) . . ?
N4 C57 C58 113.0(3) . . ?
O26 C58 C57 109.0(3) . . ?
N4 C59 C60 110.6(3) . . ?
O5AA C60 C59 108.0(3) . . ?
O32 C61 C62 107.9(3) . . ?
N5 C62 C61 111.4(3) . . ?
O33 C63 C64 114.4(3) . . ?
N5 C64 C63 108.8(3) . . ?
N5 C64 C65 107.6(3) . . ?
N5 C64 C68 115.3(3) . . ?
C65 C64 C63 108.7(3) . . ?
C68 C64 C63 108.7(3) . . ?
C68 C64 C65 107.6(3) . . ?
O31 C65 C64 112.1(3) . . ?
C67 C66 N5 114.2(4) . . ?
O30 C67 C66 118.8(5) . . ?
O34 C68 C64 115.6(4) . . ?
C74 C69 C70 119.9(4) . . ?
C71 C70 C69 120.3(4) . . ?
C72 C71 C70 120.3(4) . . ?
C71 C72 C73 119.5(4) . . ?
C72 C73 C74 120.7(4) . . ?
C69 C74 C73 119.3(4) . . ?
C69 C74 C75 121.4(4) . . ?
C73 C74 C75 119.3(4) . . ?
O28 C75 O29 125.5(4) . . ?
O28 C75 C74 117.4(3) . . ?
O29 C75 C74 117.1(3) . . ?
Gd6 Gd6 Gd6 119.504(1) 14_456 15_556 ?
O36 Gd6 Gd6 108.06(9) . 15_556 ?
O36 Gd6 Gd6 111.77(10) . 14_456 ?
O36 Gd6 O37 74.11(11) . . ?
O36 Gd6 O38 69.57(11) . . ?
O36 Gd6 N6 122.02(10) . . ?
O37 Gd6 Gd6 162.55(7) . 15_556 ?
O37 Gd6 Gd6 73.67(7) . 14_456 ?
O37 Gd6 O38 84.74(9) . . ?
O37 Gd6 N6 67.16(10) . . ?
O38 Gd6 Gd6 80.08(6) . 15_556 ?
O38 Gd6 Gd6 156.55(6) . 14_456 ?
O38 Gd6 N6 65.56(10) . . ?
O39 Gd6 Gd6 104.62(8) . 15_556 ?
O39 Gd6 Gd6 111.60(8) 15_556 14_456 ?
O39 Gd6 Gd6 34.95(7) 15_556 15_556 ?
O39 Gd6 Gd6 34.60(7) . 14_456 ?
O39 Gd6 O36 81.84(11) 15_556 . ?
O39 Gd6 O36 143.35(12) . . ?
O39 Gd6 O37 79.72(11) . . ?
O39 Gd6 O37 155.38(10) 15_556 . ?
O39 Gd6 O38 91.84(11) 15_556 . ?
O39 Gd6 O38 133.22(10) . . ?
O39 Gd6 O39 118.85(17) 15_556 . ?
O39 Gd6 O40 88.63(11) 15_556 14_456 ?
O39 Gd6 O40 68.58(9) 15_556 . ?
O39 Gd6 N6 67.73(10) . . ?
O39 Gd6 N6 132.87(10) 15_556 . ?
O40 Gd6 Gd6 34.72(7) 14_456 14_456 ?
O40 Gd6 Gd6 34.63(7) . 15_556 ?
O40 Gd6 Gd6 113.80(8) 14_456 15_556 ?
O40 Gd6 Gd6 106.55(8) . 14_456 ?
O40 Gd6 O36 83.48(11) 14_456 . ?
O40 Gd6 O36 138.08(12) . . ?
O40 Gd6 O37 83.58(10) 14_456 . ?
O40 Gd6 O37 134.50(10) . . ?
O40 Gd6 O38 152.67(10) 14_456 . ?
O40 Gd6 O38 82.01(10) . . ?
O40 Gd6 O39 68.32(10) 14_456 . ?
O40 Gd6 O39 78.41(11) . . ?
O40 Gd6 O40 123.16(16) 14_456 . ?
O40 Gd6 N6 67.70(10) . . ?
O40 Gd6 N6 130.44(10) 14_456 . ?
N6 Gd6 Gd6 98.46(7) . 15_556 ?
N6 Gd6 Gd6 96.95(8) . 14_456 ?
C84 O36 Gd6 123.3(3) . . ?
C81 O37 Gd6 118.2(3) . . ?
C83 O38 Gd6 121.8(3) . . ?
Gd6 O39 Gd6 110.46(11) 14_456 . ?
C78 O39 Gd6 119.9(3) . . ?
C78 O39 Gd6 128.6(3) . 14_456 ?
Gd6 O40 Gd6 110.65(11) 15_556 . ?
C79 O40 Gd6 129.2(2) . 15_556 ?
C79 O40 Gd6 119.9(2) . . ?
C77 N6 Gd6 98.1(2) . . ?
C80 N6 Gd6 111.7(3) . . ?
C80 N6 C77 112.5(4) . . ?
C80 N6 C82 111.7(6) . . ?
C82 N6 Gd6 111.0(3) . . ?
C82 N6 C77 111.1(4) . . ?
O41 C76 C77 113.8(4) . . ?
N6 C77 C76 115.1(3) . . ?
N6 C77 C78 107.8(3) . . ?
N6 C77 C79 108.3(3) . . ?
C76 C77 C78 106.3(3) . . ?
C76 C77 C79 110.0(3) . . ?
C79 C77 C78 109.3(4) . . ?
O39 C78 C77 113.2(4) . . ?
O40 C79 C77 112.8(3) . . ?
N6 C80 C81 112.0(4) . . ?
O37 C81 C80 111.8(4) . . ?
C83 C82 N6 118.7(5) . . ?
O38 C83 C82 113.6(5) . . ?
O35 C84 C85 118.7(4) . . ?
O36 C84 O35 123.7(5) . . ?
O36 C84 C85 117.6(4) . . ?
C86 C85 C84 119.8(5) . . ?
C86 C85 C90 120.1(5) . . ?
C90 C85 C84 120.0(4) . . ?
C85 C86 C87 119.2(6) . . ?
C88 C87 C86 120.7(5) . . ?
C87 C88 C89 120.3(6) . . ?
C88 C89 C90 120.0(6) . . ?
C89 C90 C85 119.6(5) . . ?

_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 28 4 ' '
2 0.667 0.333 0.069 768 162 ' '
3 0.000 0.000 0.077 84 20 ' '
4 0.000 0.000 0.150 10 4 ' '
5 0.000 0.000 0.181 12 3 ' '
6 0.000 0.000 0.264 764 162 ' '
7 0.000 0.000 0.361 18 8 ' '
8 0.000 0.000 0.442 7 0 ' '
9 0.000 0.000 0.500 18 9 ' '
10 0.000 0.000 0.558 7 0 ' '
11 0.000 0.000 0.639 18 8 ' '
12 0.000 0.000 0.736 764 162 ' '
13 0.000 0.000 0.821 13 4 ' '
14 0.000 0.000 0.852 9 3 ' '
15 0.000 0.000 0.923 83 20 ' '
16 0.333 -0.333 0.931 768 162 ' '
17 0.667 0.333 0.597 760 163 ' '
18 0.667 0.333 0.256 80 20 ' '
19 0.667 0.333 0.410 81 21 ' '
20 0.667 0.333 0.155 12 4 ' '
21 0.667 0.333 0.333 25 4 ' '
22 0.333 0.667 0.403 760 163 ' '
23 0.667 0.333 0.512 12 4 ' '
24 0.667 0.333 0.186 8 3 ' '
25 0.667 0.333 0.481 7 2 ' '
26 0.666 0.333 0.694 16 8 ' '
27 0.667 0.333 0.775 7 0 ' '
28 0.666 0.333 0.833 16 8 ' '
29 0.667 0.333 0.891 7 0 ' '
30 0.666 0.333 0.972 16 8 ' '
31 0.333 0.667 0.590 81 21 ' '
32 0.333 0.667 0.744 80 20 ' '
33 0.333 0.667 0.488 12 3 ' '
34 0.333 0.667 0.667 25 4 ' '
35 0.333 0.667 0.845 13 5 ' '
36 0.333 0.666 0.028 16 8 ' '
37 0.333 0.667 0.109 7 0 ' '
38 0.333 0.666 0.167 16 8 ' '
39 0.333 0.667 0.225 7 0 ' '
40 0.333 0.666 0.306 16 8 ' '
41 0.333 0.667 0.519 8 3 ' '
42 0.333 0.667 0.814 7 2 ' '
_platon_squeeze_details          
;
The disordered solvent molecules are a mixture of two
H2O for each hexanuclear ring.
;
