# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

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

data_1-Gd11
_database_code_depnum_ccdc_archive 'CCDC 1517001'
_audit_update_record             
;
2017-12-12 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;
_audit_creation_date             2017-12-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C98 H98 Gd11 N28 O68, H2 O, H O, 3(C H4 O)'
_chemical_formula_sum            'C101 H113 Gd11 N28 O73'
_chemical_formula_weight         4616.94
_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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   31.361(4)
_cell_length_b                   12.9403(15)
_cell_length_c                   33.405(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.857(2)
_cell_angle_gamma                90
_cell_volume                     13508(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    58212
_cell_measurement_temperature    120.15
_cell_measurement_theta_max      26.46
_cell_measurement_theta_min      1.22
_shelx_estimated_absorpt_T_max   0.613
_shelx_estimated_absorpt_T_min   0.562
_exptl_absorpt_coefficient_mu    5.433
_exptl_absorpt_correction_T_max  0.6127
_exptl_absorpt_correction_T_min  0.5618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8812
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            52765
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.007
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_min         1.703
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       ?
_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                9875
_reflns_number_total             11677
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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         2.709
_refine_diff_density_min         -3.278
_refine_diff_density_rms         0.309
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     924
_refine_ls_number_reflns         11677
_refine_ls_number_restraints     382
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0781
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0424P)²+1647.9542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1824
_refine_ls_wR_factor_ref         0.1910
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H35A of O35, H19A of O19, H17 of O17, H20 of O20, H15 of
  O15, H21 of O21, H16 of O16
 At 1.5 times of:
  All C(H,H,H) groups, H3W of O3W, All O(H,H) groups
2. Restrained distances
 O20-C56
 1.4 with sigma of 0.01
 O22-C55
 1.1 with sigma of 0.01
 Gd2-O20
 2.6 with sigma of 0.01
 N13-O30 = N13-O29 = N13-O31 = N13-O30'
 1.2 with sigma of 0.02
 O30'-O29 = O30'-O31
 2.4 with sigma of 0.02
 H35A-H51C
 2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Gd2 \\sim O20 \\sim C56: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.01
Gd4 \\sim O17 \\sim O26 \\sim O28 \\sim N12: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.01
Gd5' \\sim O32 \\sim O33 \\sim O34 \\sim N14: within 3.8A with sigma of 0.01
and sigma for terminal atoms of 0.01
Gd4 \\sim O29 \\sim O30 \\sim O30' \\sim O31: within 3.8A with sigma of 0.01
and sigma for terminal atoms of 0.01
O1 \\sim O1W \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim O8
\\sim O9 \\sim O10 \\sim O11 \\sim O12 \\sim O13 \\sim O14 \\sim O15 \\sim O16
\\sim O17 \\sim O18 \\sim O20 \\sim O21 \\sim O22 \\sim O23 \\sim O24 \\sim O25
\\sim O26 \\sim O27 \\sim O28 \\sim O29 \\sim O30 \\sim O30' \\sim O31 \\sim
O32 \\sim O33 \\sim O34 \\sim O2W \\sim O3W \\sim O19 \\sim O35: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
Gd1 \\sim O22 \\sim O23 \\sim O24 \\sim N1: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(O3W) \\sim Ueq, Uanis(C38)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O11) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(O7)
\\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(N6) \\sim Ueq,
Uanis(N7) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C35)
\\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(O16) \\sim Ueq,
Uanis(C8) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O29) \\sim Ueq, Uanis(O30) \\sim Ueq, Uanis(O31) \\sim Ueq, Uanis(O28)
\\sim Ueq, Uanis(O25) \\sim Ueq, Uanis(O30') \\sim Ueq, Uanis(N13) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O11) \\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C3) \\sim Ueq,
Uanis(O14) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: Gd5(0.5) Gd5'(0.5) O30(0.5) O30'(0.5) O2W(0.5) H2WA(0.5) H2WB(0.5)
 O3W(0.5) H3W(0.5) O19(0.5) H19A(0.5) C57(0.5) H57A(0.5) H57B(0.5) H57C(0.5)
5.a Everything fixed:
 O25, O26, C55, O2W
5.b Fixed occupancy and ADP/Uiso:
 O7, O8, O11, O14, N8, C15
5.c Riding coordinates:
 O1W(H1WA,H1WB), O15(H15), O16(H16), O17(H17), O20(H20), O21(H21), C1(H1A,H1B,
 H1C), C3(H3), C5(H5), C8(H8), C11(H11), C12(H12), C13(H13), C18(H18), C19(H19),
  C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26), C27(H27), C28(H28),
 C31(H31), C34(H34), C35(H35), C36(H36), C39(H39), C41(H41), C42(H42), C43(H43),
  C46(H46A,H46B,H46C), C49(H49A,H49B,H49C), C55(H55A,H55B,H55C), C56(H56A,H56B,
 H56C), O2W(H2WA,H2WB), O3W(H3W), O19(H19A), C57(H57A,H57B,H57C), O35(H35A),
 C51(H51A,H51B,H51C)
5.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C16(H16A)
;
_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
Gd1 Gd 0.32942(2) 0.76730(6) 0.38984(2) 0.01965(19) Uani 1 1 d . U . . .
Gd2 Gd 0.39649(2) 0.84377(7) 0.30844(3) 0.0251(2) Uani 1 1 d D U . . .
Gd3 Gd 0.500000 0.77824(8) 0.250000 0.0176(2) Uani 1 2 d S T P A .
Gd4 Gd 0.40373(2) 0.59274(6) 0.23848(2) 0.01474(18) Uani 1 1 d . U . . .
Gd5 Gd 0.45206(16) 0.6738(4) 0.14299(17) 0.0337(11) Uani 0.5 1 d . . . A 1
Gd5' Gd 0.44676(18) 0.6374(3) 0.14014(18) 0.0247(8) Uani 0.5 1 d . U . A 2
Gd6 Gd 0.55187(3) 0.71099(8) 0.09466(3) 0.0316(2) Uani 1 1 d . . . . .
O1 O 0.3247(3) 0.9365(8) 0.4309(3) 0.024(3) Uani 1 1 d . U . . .
O1W O 0.3316(3) 0.5582(11) 0.2096(4) 0.041(3) Uani 1 1 d . U . . .
H1WA H 0.325526 0.565306 0.184388 0.061 Uiso 1 1 d R . . . .
H1WB H 0.347566 0.516066 0.196128 0.061 Uiso 1 1 d R . . . .
O2 O 0.3678(3) 0.9196(7) 0.3666(3) 0.014(2) Uani 1 1 d . U . . .
O3 O 0.4474(3) 0.9034(7) 0.2628(3) 0.011(2) Uani 1 1 d . U . . .
O4 O 0.4706(3) 0.8590(7) 0.1891(3) 0.014(2) Uani 1 1 d . U . . .
O5 O 0.5401(3) 0.8466(7) 0.1425(3) 0.0109(19) Uani 1 1 d . U . . .
O6 O 0.6096(3) 0.7685(8) 0.0611(3) 0.018(2) Uani 1 1 d . U . . .
O7 O 0.6702(3) 0.7119(8) 0.0172(3) 0.022 Uani 1 1 d . U . . .
O8 O 0.3486(4) 0.4642(10) 0.4693(4) 0.032 Uani 1 1 d . U . . .
O9 O 0.3338(3) 0.5939(8) 0.4086(3) 0.019(2) Uani 1 1 d . U . . .
O10 O 0.3232(3) 0.8015(9) 0.3163(3) 0.019(2) Uani 1 1 d . U . . .
O11 O 0.3645(3) 0.7533(8) 0.2506(3) 0.017 Uani 1 1 d . U . . .
O12 O 0.3917(3) 0.7006(9) 0.1793(3) 0.019(2) Uani 1 1 d . U . . .
O13 O 0.4772(3) 0.7279(10) 0.0858(3) 0.028(3) Uani 1 1 d . U . . .
O14 O 0.5179(3) 0.6750(9) 0.0252(3) 0.025 Uani 1 1 d . U . . .
O15 O 0.3904(3) 0.7139(7) 0.3584(3) 0.011(2) Uani 1 1 d . U . . .
H15 H 0.386257 0.654757 0.347458 0.013 Uiso 1 1 d R . . . .
O16 O 0.4403(3) 0.7098(7) 0.2848(3) 0.0093(19) Uani 1 1 d . U . . .
H16 H 0.450636 0.673938 0.304735 0.011 Uiso 1 1 d R . . A .
O17 O 0.4687(3) 0.6436(7) 0.2105(3) 0.0090(18) Uani 1 1 d . U . . .
H17 H 0.485494 0.591868 0.213717 0.011 Uiso 1 1 d R . . A .
O18 O 0.5208(3) 0.6198(8) 0.1439(3) 0.019(2) Uani 1 1 d . U . . .
O20 O 0.3460(4) 0.9541(10) 0.2589(4) 0.054(3) Uani 1 1 d D U . . .
H20 H 0.347914 0.956556 0.234573 0.065 Uiso 1 1 d R . . . .
O21 O 0.5842(3) 0.5547(8) 0.0783(3) 0.022(2) Uani 1 1 d . U . . .
H21 H 0.605797 0.560413 0.064677 0.026 Uiso 1 1 d R . . . .
O22 O 0.4186(5) 0.4894(8) 0.1805(5) 0.059(4) Uani 1 1 d D U . . .
O23 O 0.2598(3) 0.7622(9) 0.4195(3) 0.025(2) Uani 1 1 d . U . . .
O24 O 0.2612(3) 0.8652(9) 0.3688(3) 0.027(2) Uani 1 1 d . U . . .
O25 O 0.200850 0.834780 0.394210 0.030 Uani 1 1 d . U . . .
O26 O 0.370280 0.561670 0.300920 0.031 Uani 1 1 d . U . . .
O27 O 0.3723(6) 0.4243(13) 0.2647(6) 0.068(5) Uani 1 1 d . U . . .
O28 O 0.3432(4) 0.4226(11) 0.3240(5) 0.049(3) Uani 1 1 d . U . . .
O29 O 0.4602(4) 0.4963(9) 0.2740(4) 0.036(2) Uani 1 1 d D U . . .
O30 O 0.4541(9) 0.387(2) 0.3225(8) 0.055(4) Uani 0.5 1 d D U . B 1
O30' O 0.4962(9) 0.4071(19) 0.3244(7) 0.056(4) Uani 0.5 1 d D U . B 2
O31 O 0.4576(6) 0.3349(13) 0.2682(5) 0.070(3) Uani 1 1 d D U . . .
O32 O 0.3926(4) 0.5831(12) 0.0971(4) 0.049(2) Uani 1 1 d . U . . .
O33 O 0.4522(4) 0.5019(12) 0.0976(5) 0.051(3) Uani 1 1 d . U . . .
O34 O 0.3948(5) 0.4345(14) 0.0654(5) 0.059(3) Uani 1 1 d . U . . .
N1 N 0.4049(6) 1.0301(13) 0.3026(5) 0.047(4) Uani 1 1 d . U . . .
N2 N 0.4238(7) 1.0684(15) 0.2672(6) 0.062(5) Uani 1 1 d . U . . .
N3 N 0.4754(4) 0.9600(9) 0.1847(3) 0.014(3) Uani 1 1 d . . . . .
N4 N 0.5137(4) 0.9523(10) 0.0897(4) 0.019(3) Uani 1 1 d . . . . .
N5 N 0.5379(5) 0.8851(11) 0.0671(4) 0.026(3) Uani 1 1 d . . . . .
N6 N 0.2787(4) 0.6560(11) 0.3457(4) 0.021(3) Uani 1 1 d . U . . .
N7 N 0.2694(4) 0.6788(10) 0.3045(4) 0.019(3) Uani 1 1 d . U . . .
N8 N 0.3272(4) 0.7725(10) 0.2299(4) 0.020 Uani 1 1 d . . . . .
N9 N 0.3679(4) 0.8335(11) 0.1378(4) 0.026(3) Uani 1 1 d . U . . .
N10 N 0.4011(4) 0.8053(12) 0.1139(4) 0.027(3) Uani 1 1 d . . . . .
N11 N 0.2395(4) 0.8199(11) 0.3938(4) 0.027(3) Uani 1 1 d . . . . .
N12 N 0.3606(5) 0.4679(13) 0.2991(5) 0.038(3) Uani 1 1 d . U . . .
N13 N 0.4671(7) 0.4099(13) 0.2915(5) 0.069(6) Uani 1 1 d D U . . .
N14 N 0.4116(6) 0.5021(16) 0.0868(6) 0.050(3) Uani 1 1 d . U . . .
C1 C 0.2989(6) 0.9463(16) 0.4653(5) 0.036(4) Uani 1 1 d . U . . .
H1A H 0.273181 0.984306 0.457708 0.054 Uiso 1 1 d R . . . .
H1B H 0.315281 0.982176 0.486578 0.054 Uiso 1 1 d R . . . .
H1C H 0.291571 0.878726 0.474468 0.054 Uiso 1 1 d R . . . .
C2 C 0.3352(4) 1.0273(12) 0.4126(5) 0.018(3) Uani 1 1 d . . . . .
C3 C 0.3244(5) 1.1236(12) 0.4256(5) 0.022(3) Uani 1 1 d . U . . .
H3 H 0.309278 1.129124 0.448284 0.027 Uiso 1 1 d R . . . .
C4 C 0.3349(5) 1.2120(15) 0.4060(5) 0.031(4) Uani 1 1 d . . . . .
H4 H 0.326129 1.278033 0.414592 0.037 Uiso 1 1 calc R . . . .
C5 C 0.3587(6) 1.2013(14) 0.3733(5) 0.032(4) Uani 1 1 d . . . . .
H5 H 0.366865 1.260322 0.359985 0.039 Uiso 1 1 d R . . . .
C6 C 0.3707(5) 1.1054(13) 0.3592(5) 0.025(4) Uani 1 1 d . U . . .
C7 C 0.3593(5) 1.0157(12) 0.3785(5) 0.018(3) Uani 1 1 d . U . . .
C8 C 0.3927(6) 1.1100(15) 0.3223(6) 0.038(4) Uani 1 1 d . U . . .
H8 H 0.397800 1.175159 0.311878 0.046 Uiso 1 1 d R . . . .
C9 C 0.4410(6) 0.9936(15) 0.2483(5) 0.037(5) Uani 1 1 d . . . . .
C10 C 0.4595(6) 1.0297(14) 0.2113(5) 0.033(4) Uani 1 1 d . . . . .
C11 C 0.4632(9) 1.1331(16) 0.2037(6) 0.055(7) Uani 1 1 d . . . . .
H11 H 0.452680 1.179331 0.221791 0.066 Uiso 1 1 d R . . . .
C12 C 0.4820(9) 1.1718(15) 0.1711(6) 0.054(7) Uani 1 1 d . . . . .
H12 H 0.483589 1.242478 0.166438 0.065 Uiso 1 1 d R . . . .
C13 C 0.4982(6) 1.1020(12) 0.1456(5) 0.028(4) Uani 1 1 d . . . . .
H13 H 0.510737 1.125178 0.123043 0.033 Uiso 1 1 d R . . . .
C14 C 0.4955(4) 0.9960(11) 0.1527(4) 0.014(3) Uani 1 1 d . . . . .
C15 C 0.5175(4) 0.9252(11) 0.1271(4) 0.014 Uani 1 1 d . . . . .
C16 C 0.5465(5) 0.9220(13) 0.0325(5) 0.025(4) Uani 1 1 d . U . . .
H16A H 0.533043 0.984447 0.023317 0.029 Uiso 1 1 calc R . . . .
C17 C 0.5756(5) 0.8716(12) 0.0076(5) 0.020(3) Uani 1 1 d . . . . .
C18 C 0.5737(6) 0.8997(14) -0.0332(5) 0.032(4) Uani 1 1 d . . . . .
H18 H 0.552590 0.947590 -0.043479 0.038 Uiso 1 1 d R . . . .
C19 C 0.6025(6) 0.8594(14) -0.0586(5) 0.030(4) Uani 1 1 d . U . . .
H19 H 0.600040 0.874926 -0.085865 0.035 Uiso 1 1 d R . . . .
C20 C 0.6346(6) 0.7954(14) -0.0423(5) 0.031(4) Uani 1 1 d . U . . .
C21 C 0.6380(5) 0.7692(14) -0.0021(5) 0.026(4) Uani 1 1 d . . . . .
C22 C 0.6069(5) 0.8025(13) 0.0232(5) 0.022(3) Uani 1 1 d . . . . .
C23 C 0.7012(5) 0.6700(14) -0.0062(5) 0.029(4) Uani 1 1 d . . . . .
H23A H 0.688379 0.617611 -0.023665 0.043 Uiso 1 1 d R . . . .
H23B H 0.723949 0.640231 0.011075 0.043 Uiso 1 1 d R . . . .
H23C H 0.712339 0.724051 -0.021945 0.043 Uiso 1 1 d R . . . .
C24 C 0.3581(7) 0.3953(16) 0.5012(5) 0.040(5) Uani 1 1 d . . . . .
H24A H 0.352975 0.324540 0.491515 0.060 Uiso 1 1 d R . . . .
H24B H 0.339635 0.409970 0.522754 0.060 Uiso 1 1 d R . . . .
H24C H 0.388145 0.402770 0.511485 0.060 Uiso 1 1 d R . . . .
C25 C 0.3087(5) 0.4664(12) 0.4523(5) 0.023(4) Uani 1 1 d . . . . .
C26 C 0.2756(5) 0.4070(12) 0.4650(5) 0.025(4) Uani 1 1 d . . . . .
H26 H 0.280483 0.363930 0.488030 0.029 Uiso 1 1 d R . . . .
C27 C 0.2347(5) 0.4117(13) 0.4441(5) 0.027(4) Uani 1 1 d . . . . .
H27 H 0.212189 0.373616 0.453061 0.033 Uiso 1 1 d R . . . .
C28 C 0.2284(6) 0.4717(16) 0.4106(5) 0.035(5) Uani 1 1 d . . . . .
H28 H 0.200763 0.474172 0.396684 0.042 Uiso 1 1 d R . . . .
C29 C 0.2614(5) 0.5308(14) 0.3961(5) 0.024(4) Uani 1 1 d . . . . .
C30 C 0.3019(5) 0.5335(12) 0.4182(4) 0.019(3) Uani 1 1 d . . . . .
C31 C 0.2550(5) 0.5814(15) 0.3578(5) 0.029(4) Uani 1 1 d . . . . .
H31 H 0.231721 0.558814 0.339906 0.035 Uiso 1 1 d R . . . .
C32 C 0.2951(4) 0.7479(11) 0.2937(4) 0.015(3) Uani 1 1 d . U . . .
C33 C 0.2910(5) 0.7724(13) 0.2495(5) 0.024(3) Uani 1 1 d . U . . .
C34 C 0.2520(5) 0.7912(15) 0.2283(5) 0.030(4) Uani 1 1 d . . . . .
H34 H 0.226990 0.789916 0.241523 0.036 Uiso 1 1 d R . . . .
C35 C 0.2500(5) 0.8121(16) 0.1887(5) 0.035(4) Uani 1 1 d . U . . .
H35 H 0.223900 0.827500 0.174672 0.043 Uiso 1 1 d R . . . .
C36 C 0.2870(5) 0.8103(17) 0.1689(5) 0.037(5) Uani 1 1 d . . . . .
H36 H 0.285917 0.823170 0.140413 0.045 Uiso 1 1 d R . . . .
C37 C 0.3267(5) 0.7892(14) 0.1900(5) 0.026(4) Uani 1 1 d . . . . .
C38 C 0.3657(5) 0.7742(13) 0.1683(5) 0.020(3) Uani 1 1 d . U . . .
C39 C 0.3967(5) 0.8425(14) 0.0786(5) 0.025(4) Uani 1 1 d . U . . .
H39 H 0.375073 0.891165 0.073423 0.030 Uiso 1 1 d R . . . .
C40 C 0.4219(5) 0.8167(14) 0.0453(5) 0.025(4) Uani 1 1 d . . . . .
C41 C 0.4073(5) 0.8498(15) 0.0066(5) 0.029(4) Uani 1 1 d . . . . .
H41 H 0.383277 0.891890 0.003075 0.035 Uiso 1 1 d R . . . .
C42 C 0.4284(5) 0.8203(14) -0.0266(5) 0.027(4) Uani 1 1 d . . . . .
H42 H 0.417536 0.840157 -0.052266 0.032 Uiso 1 1 d R . . . .
C43 C 0.4655(5) 0.7616(15) -0.0215(5) 0.028(4) Uani 1 1 d . . . . .
H43 H 0.480450 0.743139 -0.044023 0.034 Uiso 1 1 d R . . . .
C44 C 0.4804(5) 0.7301(15) 0.0162(5) 0.031(4) Uani 1 1 d . . . . .
C45 C 0.4597(5) 0.7543(13) 0.0504(5) 0.024(4) Uani 1 1 d . . . . .
C46 C 0.5366(5) 0.6271(16) -0.0083(5) 0.035(5) Uani 1 1 d . . . . .
H46A H 0.549960 0.679204 -0.023475 0.052 Uiso 1 1 d R . . . .
H46B H 0.514780 0.592874 -0.025255 0.052 Uiso 1 1 d R . . . .
H46C H 0.557750 0.577604 0.001675 0.052 Uiso 1 1 d R . . . .
C49 C 0.5742(6) 0.4499(16) 0.0875(7) 0.046(5) Uani 1 1 d . . . . .
H49A H 0.587247 0.404455 0.069417 0.070 Uiso 1 1 d R . . . .
H49B H 0.543717 0.440105 0.084757 0.070 Uiso 1 1 d R . . . .
H49C H 0.584976 0.434805 0.114637 0.070 Uiso 1 1 d R . . . .
C55 C 0.411090 0.408600 0.172340 0.056 Uani 1 1 d D U . . .
H55A H 0.419140 0.394890 0.145130 0.084 Uiso 1 1 d R . . . .
H55B H 0.380350 0.396300 0.173330 0.084 Uiso 1 1 d R . . . .
H55C H 0.427190 0.362590 0.191390 0.084 Uiso 1 1 d R . . . .
C56 C 0.3121(6) 1.0194(16) 0.2690(7) 0.054(4) Uani 1 1 d D U . . .
H56A H 0.286028 0.997992 0.254185 0.080 Uiso 1 1 d R . . . .
H56B H 0.318208 1.089792 0.262365 0.080 Uiso 1 1 d R . . . .
H56C H 0.309038 1.014012 0.297225 0.080 Uiso 1 1 d R . . . .
O2W O 0.355380 0.321640 0.170640 0.056 Uani 0.5 1 d . U . . .
H2WA H 0.330140 0.343480 0.164310 0.084 Uiso 0.5 1 d R . . . .
H2WB H 0.361230 0.273050 0.154710 0.084 Uiso 0.5 1 d R . . . .
O3W O 0.2600(8) 0.537(2) 0.2464(9) 0.042(6) Uani 0.5 1 d . U . . .
H3W H 0.276621 0.536388 0.225451 0.062 Uiso 0.5 1 d R . . . .
O19 O 0.3584(10) 0.021(2) 0.1841(8) 0.055(8) Uani 0.5 1 d . U . . .
H19A H 0.361965 -0.017502 0.165277 0.066 Uiso 0.5 1 d R . . . .
C57 C 0.3580(14) 0.121(5) 0.1718(17) 0.08(2) Uani 0.5 1 d . . . . .
H57A H 0.384375 0.134287 0.160224 0.127 Uiso 0.5 1 d R . . . .
H57B H 0.355295 0.166037 0.194104 0.127 Uiso 0.5 1 d R . . . .
H57C H 0.334425 0.131597 0.151894 0.127 Uiso 0.5 1 d R . . . .
O35 O 0.3155(7) 0.591(3) 0.1289(6) 0.131(11) Uani 1 1 d . U . . .
H35A H 0.327234 0.534889 0.121970 0.157 Uiso 1 1 d DR . . . .
C51 C 0.2814(11) 0.610(3) 0.0987(11) 0.143(19) Uani 1 1 d . . . . .
H51A H 0.283875 0.675665 0.085750 0.214 Uiso 1 1 d R . . . .
H51B H 0.255175 0.607795 0.111590 0.214 Uiso 1 1 d R . . . .
H51C H 0.281325 0.555885 0.078980 0.214 Uiso 1 1 d DR . . . .


_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 Gd6 3.7858(12) 2_655 ?
Gd1 O1 2.595(10) . ?
Gd1 O2 2.470(10) . ?
Gd1 O6 2.410(10) 2_655 ?
Gd1 O9 2.330(11) . ?
Gd1 O10 2.489(10) . ?
Gd1 O15 2.362(9) . ?
Gd1 O23 2.474(10) . ?
Gd1 O24 2.534(11) . ?
Gd1 N6 2.526(14) . ?
Gd2 Gd3 4.0175(8) 2_655 ?
Gd2 Gd6 3.8944(14) 2_655 ?
Gd2 O2 2.417(9) . ?
Gd2 O3 2.426(9) . ?
Gd2 O5 2.469(9) 2_655 ?
Gd2 O10 2.400(9) . ?
Gd2 O11 2.405(10) . ?
Gd2 O15 2.387(9) . ?
Gd2 O16 2.387(9) . ?
Gd2 O20 2.615(9) . ?
Gd2 N1 2.435(17) . ?
Gd3 Gd3 0.000000(2) 2_655 ?
Gd3 Gd4 3.8507(10) 2_655 ?
Gd3 Gd5 3.995(5) 2_655 ?
Gd3 O3 2.375(9) 2_655 ?
Gd3 O3 2.375(9) . ?
Gd3 O4 2.402(10) 2_655 ?
Gd3 O4 2.402(10) . ?
Gd3 O16 2.452(9) . ?
Gd3 O16 2.452(9) 2_655 ?
Gd3 O17 2.349(9) 2_655 ?
Gd3 O17 2.349(9) . ?
Gd4 O1W 2.425(11) . ?
Gd4 H1WB 2.3805 . ?
Gd4 O11 2.466(10) . ?
Gd4 O12 2.423(10) . ?
Gd4 O16 2.389(9) . ?
Gd4 O17 2.403(8) . ?
Gd4 O22 2.430(12) . ?
Gd4 O26 2.4460(7) . ?
Gd4 O27 2.577(17) . ?
Gd4 O29 2.397(11) . ?
Gd5 O4 2.881(11) . ?
Gd5 O12 2.360(11) . ?
Gd5 O13 2.239(12) . ?
Gd5 O17 2.306(11) . ?
Gd5 O18 2.265(11) . ?
Gd5 O22 2.931(14) . ?
Gd5 O32 2.593(15) . ?
Gd5 O33 2.692(16) . ?
Gd5 N10 2.477(14) . ?
Gd5' O12 2.397(11) . ?
Gd5' O13 2.422(12) . ?
Gd5' O17 2.395(11) . ?
Gd5' O18 2.327(11) . ?
Gd5' O22 2.545(15) . ?
Gd5' O32 2.244(15) . ?
Gd5' O33 2.273(16) . ?
Gd5' N10 2.707(15) . ?
Gd6 O5 2.422(9) . ?
Gd6 O6 2.331(10) . ?
Gd6 O13 2.347(10) . ?
Gd6 O14 2.513(11) . ?
Gd6 O15 2.293(9) 2_655 ?
Gd6 O18 2.305(10) . ?
Gd6 O21 2.346(10) . ?
Gd6 N5 2.459(14) . ?
O1 C1 1.465(18) . ?
O1 C2 1.379(19) . ?
O1W H1WA 0.8528 . ?
O1W H1WB 0.8882 . ?
O2 C7 1.338(18) . ?
O3 C9 1.27(2) . ?
O4 N3 1.325(15) . ?
O5 C15 1.317(16) . ?
O6 C22 1.335(18) . ?
O7 C21 1.371(19) . ?
O7 C23 1.406(19) . ?
O8 C24 1.40(2) . ?
O8 C25 1.33(2) . ?
O9 C30 1.329(18) . ?
O10 C32 1.309(18) . ?
O11 N8 1.331(16) . ?
O12 C38 1.288(18) . ?
O13 C45 1.307(19) . ?
O14 C44 1.39(2) . ?
O14 C46 1.447(19) . ?
O15 H15 0.8532 . ?
O16 H16 0.8525 . ?
O17 H17 0.8525 . ?
O20 H20 0.8204 . ?
O20 C56 1.421(10) . ?
O21 H21 0.8520 . ?
O21 C49 1.43(2) . ?
O22 C55 1.101(8) . ?
O23 N11 1.268(17) . ?
O24 N11 1.265(17) . ?
O25 N11 1.228(12) . ?
O26 N12 1.251(16) . ?
O27 N12 1.36(2) . ?
O28 N12 1.19(2) . ?
O29 N13 1.272(15) . ?
O30 N13 1.182(18) . ?
O30' N13 1.368(16) . ?
O31 N13 1.264(15) . ?
O32 N14 1.27(2) . ?
O33 N14 1.29(2) . ?
O34 N14 1.22(2) . ?
N1 N2 1.45(2) . ?
N1 C8 1.30(2) . ?
N2 C9 1.30(2) . ?
N3 C10 1.39(2) . ?
N3 C14 1.366(18) . ?
N4 N5 1.415(17) . ?
N4 C15 1.295(19) . ?
N5 C16 1.30(2) . ?
N6 N7 1.413(18) . ?
N6 C31 1.30(2) . ?
N7 C32 1.276(19) . ?
N8 C33 1.36(2) . ?
N8 C37 1.35(2) . ?
N9 N10 1.412(18) . ?
N9 C38 1.28(2) . ?
N10 C39 1.27(2) . ?
C1 H1A 0.9599 . ?
C1 H1B 0.9605 . ?
C1 H1C 0.9604 . ?
C2 C3 1.37(2) . ?
C2 C7 1.43(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.37(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.38(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.39(2) . ?
C6 C7 1.39(2) . ?
C6 C8 1.47(2) . ?
C8 H8 0.9302 . ?
C9 C10 1.48(2) . ?
C10 C11 1.37(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.38(3) . ?
C12 H12 0.9302 . ?
C12 C13 1.37(3) . ?
C13 H13 0.9302 . ?
C13 C14 1.40(2) . ?
C14 C15 1.47(2) . ?
C16 H16A 0.9500 . ?
C16 C17 1.44(2) . ?
C17 C18 1.41(2) . ?
C17 C22 1.40(2) . ?
C18 H18 0.9501 . ?
C18 C19 1.39(2) . ?
C19 H19 0.9306 . ?
C19 C20 1.38(2) . ?
C20 C21 1.38(2) . ?
C21 C22 1.41(2) . ?
C23 H23A 0.9599 . ?
C23 H23B 0.9595 . ?
C23 H23C 0.9599 . ?
C24 H24A 0.9799 . ?
C24 H24B 0.9801 . ?
C24 H24C 0.9806 . ?
C25 C26 1.39(2) . ?
C25 C30 1.43(2) . ?
C26 H26 0.9501 . ?
C26 C27 1.41(2) . ?
C27 H27 0.9302 . ?
C27 C28 1.36(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.40(2) . ?
C29 C30 1.42(2) . ?
C29 C31 1.44(2) . ?
C31 H31 0.9499 . ?
C32 C33 1.50(2) . ?
C33 C34 1.38(2) . ?
C34 H34 0.9307 . ?
C34 C35 1.35(2) . ?
C35 H35 0.9298 . ?
C35 C36 1.38(2) . ?
C36 H36 0.9634 . ?
C36 C37 1.40(2) . ?
C37 C38 1.49(2) . ?
C39 H39 0.9296 . ?
C39 C40 1.46(2) . ?
C40 C41 1.40(2) . ?
C40 C45 1.43(2) . ?
C41 H41 0.9294 . ?
C41 C42 1.39(2) . ?
C42 H42 0.9301 . ?
C42 C43 1.39(2) . ?
C43 H43 0.9502 . ?
C43 C44 1.37(2) . ?
C44 C45 1.40(2) . ?
C46 H46A 0.9608 . ?
C46 H46B 0.9604 . ?
C46 H46C 0.9600 . ?
C49 H49A 0.9602 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9601 . ?
C55 H55A 0.9799 . ?
C55 H55B 0.9804 . ?
C55 H55C 0.9798 . ?
C56 H56A 0.9601 . ?
C56 H56B 0.9602 . ?
C56 H56C 0.9592 . ?
O2W H55B 1.2421 . ?
O2W H2WA 0.8502 . ?
O2W H2WB 0.8536 . ?
O3W H3W 0.9079 . ?
O19 H19A 0.8201 . ?
O19 C57 1.35(6) . ?
C57 H57A 0.9597 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9606 . ?
O35 H35A 0.8533 . ?
O35 C51 1.429(19) . ?
C51 H51A 0.9599 . ?
C51 H51B 0.9603 . ?
C51 H51C 0.9601 . ?

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
O1 Gd1 Gd6 100.9(2) . 2_655 ?
O2 Gd1 Gd6 72.3(2) . 2_655 ?
O2 Gd1 O1 62.9(3) . . ?
O2 Gd1 O10 63.1(3) . . ?
O2 Gd1 O23 128.1(3) . . ?
O2 Gd1 O24 86.4(3) . . ?
O2 Gd1 N6 124.8(4) . . ?
O6 Gd1 Gd6 36.3(2) 2_655 2_655 ?
O6 Gd1 O1 73.3(4) 2_655 . ?
O6 Gd1 O2 80.2(3) 2_655 . ?
O6 Gd1 O10 131.4(3) 2_655 . ?
O6 Gd1 O23 113.8(3) 2_655 . ?
O6 Gd1 O24 142.0(4) 2_655 . ?
O6 Gd1 N6 145.5(4) 2_655 . ?
O9 Gd1 Gd6 75.1(2) . 2_655 ?
O9 Gd1 O1 132.4(4) . . ?
O9 Gd1 O2 146.5(3) . . ?
O9 Gd1 O6 78.4(3) . 2_655 ?
O9 Gd1 O10 115.7(4) . . ?
O9 Gd1 O15 78.8(3) . . ?
O9 Gd1 O23 84.3(4) . . ?
O9 Gd1 O24 125.8(4) . . ?
O9 Gd1 N6 68.1(4) . . ?
O10 Gd1 Gd6 99.4(2) . 2_655 ?
O10 Gd1 O1 111.7(4) . . ?
O10 Gd1 O24 69.1(3) . . ?
O10 Gd1 N6 62.1(4) . . ?
O15 Gd1 Gd6 35.0(2) . 2_655 ?
O15 Gd1 O1 124.5(3) . . ?
O15 Gd1 O2 70.0(3) . . ?
O15 Gd1 O6 71.3(3) . 2_655 ?
O15 Gd1 O10 67.2(3) . . ?
O15 Gd1 O23 161.0(4) . . ?
O15 Gd1 O24 136.0(3) . . ?
O15 Gd1 N6 93.8(3) . . ?
O23 Gd1 Gd6 146.2(3) . 2_655 ?
O23 Gd1 O1 73.7(4) . . ?
O23 Gd1 O10 113.7(3) . . ?
O23 Gd1 O24 51.0(4) . . ?
O23 Gd1 N6 71.7(4) . . ?
O24 Gd1 Gd6 158.7(3) . 2_655 ?
O24 Gd1 O1 68.9(4) . . ?
N6 Gd1 Gd6 122.2(3) . 2_655 ?
N6 Gd1 O1 136.8(4) . . ?
N6 Gd1 O24 69.4(4) . . ?
Gd6 Gd2 Gd3 90.83(2) 2_655 2_655 ?
O2 Gd2 Gd3 147.9(2) . 2_655 ?
O2 Gd2 Gd6 70.6(2) . 2_655 ?
O2 Gd2 O3 133.3(3) . . ?
O2 Gd2 O5 78.1(3) . 2_655 ?
O2 Gd2 O20 92.3(4) . . ?
O2 Gd2 N1 73.3(4) . . ?
O3 Gd2 Gd3 32.8(2) . 2_655 ?
O3 Gd2 Gd6 114.4(2) . 2_655 ?
O3 Gd2 O5 82.9(3) . 2_655 ?
O3 Gd2 O20 79.8(4) . . ?
O3 Gd2 N1 63.5(4) . . ?
O5 Gd2 Gd3 71.8(2) 2_655 2_655 ?
O5 Gd2 Gd6 36.8(2) 2_655 2_655 ?
O5 Gd2 O20 145.3(4) 2_655 . ?
O10 Gd2 Gd3 145.7(3) . 2_655 ?
O10 Gd2 Gd6 98.3(2) . 2_655 ?
O10 Gd2 O2 65.1(3) . . ?
O10 Gd2 O3 146.0(3) . . ?
O10 Gd2 O5 131.0(3) . 2_655 ?
O10 Gd2 O11 68.8(3) . . ?
O10 Gd2 O20 70.1(4) . . ?
O10 Gd2 N1 110.2(5) . . ?
O11 Gd2 Gd3 78.8(2) . 2_655 ?
O11 Gd2 Gd6 124.7(2) . 2_655 ?
O11 Gd2 O2 133.2(3) . . ?
O11 Gd2 O3 84.4(3) . . ?
O11 Gd2 O5 143.0(3) . 2_655 ?
O11 Gd2 O20 64.4(4) . . ?
O11 Gd2 N1 117.2(5) . . ?
O15 Gd2 Gd3 107.9(2) . 2_655 ?
O15 Gd2 Gd6 32.9(2) . 2_655 ?
O15 Gd2 O2 70.6(3) . . ?
O15 Gd2 O3 139.4(3) . . ?
O15 Gd2 O5 69.7(3) . 2_655 ?
O15 Gd2 O10 68.2(3) . . ?
O15 Gd2 O11 99.6(3) . . ?
O15 Gd2 O16 78.6(3) . . ?
O15 Gd2 O20 138.3(4) . . ?
O15 Gd2 N1 140.3(5) . . ?
O16 Gd2 Gd3 34.4(2) . 2_655 ?
O16 Gd2 Gd6 75.2(2) . 2_655 ?
O16 Gd2 O2 145.5(3) . . ?
O16 Gd2 O3 66.1(3) . . ?
O16 Gd2 O5 77.1(3) . 2_655 ?
O16 Gd2 O10 117.0(3) . . ?
O16 Gd2 O11 66.0(3) . . ?
O16 Gd2 O20 121.5(4) . . ?
O16 Gd2 N1 128.5(4) . . ?
O20 Gd2 Gd3 106.2(3) . 2_655 ?
O20 Gd2 Gd6 162.5(3) . 2_655 ?
N1 Gd2 Gd3 94.2(4) . 2_655 ?
N1 Gd2 Gd6 117.6(4) . 2_655 ?
N1 Gd2 O5 87.3(5) . 2_655 ?
N1 Gd2 O20 58.1(6) . . ?
Gd3 Gd3 Gd4 0(10) 2_655 2_655 ?
Gd3 Gd3 Gd5 0(10) 2_655 2_655 ?
Gd3 Gd3 O3 0(10) 2_655 2_655 ?
Gd3 Gd3 O3 0(10) 2_655 . ?
Gd3 Gd3 O4 0(10) 2_655 . ?
Gd3 Gd3 O4 0(10) 2_655 2_655 ?
Gd3 Gd3 O16 0(10) 2_655 2_655 ?
Gd3 Gd3 O16 0(10) 2_655 . ?
Gd3 Gd3 O17 0(10) 2_655 . ?
Gd3 Gd3 O17 0(10) 2_655 2_655 ?
Gd4 Gd3 Gd5 57.80(7) 2_655 2_655 ?
O3 Gd3 Gd4 163.2(2) . 2_655 ?
O3 Gd3 Gd4 83.8(2) 2_655 2_655 ?
O3 Gd3 Gd5 106.5(2) . 2_655 ?
O3 Gd3 Gd5 100.2(2) 2_655 2_655 ?
O3 Gd3 O3 94.0(4) 2_655 . ?
O3 Gd3 O4 68.4(3) . . ?
O3 Gd3 O4 76.9(3) 2_655 . ?
O3 Gd3 O4 76.9(3) . 2_655 ?
O3 Gd3 O4 68.5(3) 2_655 2_655 ?
O3 Gd3 O16 65.9(3) . . ?
O3 Gd3 O16 154.3(3) 2_655 . ?
O3 Gd3 O16 154.3(3) . 2_655 ?
O3 Gd3 O16 65.9(3) 2_655 2_655 ?
O4 Gd3 Gd4 126.7(2) . 2_655 ?
O4 Gd3 Gd4 86.8(2) 2_655 2_655 ?
O4 Gd3 Gd5 173.8(2) . 2_655 ?
O4 Gd3 Gd5 45.6(2) 2_655 2_655 ?
O4 Gd3 O4 128.4(5) . 2_655 ?
O4 Gd3 O16 90.5(3) 2_655 . ?
O4 Gd3 O16 107.8(3) . . ?
O4 Gd3 O16 90.5(3) . 2_655 ?
O4 Gd3 O16 107.8(3) 2_655 2_655 ?
O16 Gd3 Gd4 110.6(2) . 2_655 ?
O16 Gd3 Gd4 36.7(2) 2_655 2_655 ?
O16 Gd3 Gd5 93.3(2) 2_655 2_655 ?
O16 Gd3 Gd5 72.4(2) . 2_655 ?
O16 Gd3 O16 137.7(4) . 2_655 ?
O17 Gd3 Gd4 83.1(2) . 2_655 ?
O17 Gd3 Gd4 36.4(2) 2_655 2_655 ?
O17 Gd3 Gd5 111.0(2) . 2_655 ?
O17 Gd3 Gd5 30.6(2) 2_655 2_655 ?
O17 Gd3 O3 110.1(3) . . ?
O17 Gd3 O3 131.9(3) . 2_655 ?
O17 Gd3 O3 110.1(3) 2_655 2_655 ?
O17 Gd3 O3 132.0(3) 2_655 . ?
O17 Gd3 O4 74.6(3) . . ?
O17 Gd3 O4 155.6(3) 2_655 . ?
O17 Gd3 O4 74.6(3) 2_655 2_655 ?
O17 Gd3 O4 155.6(3) . 2_655 ?
O17 Gd3 O16 72.5(3) . . ?
O17 Gd3 O16 72.5(3) 2_655 2_655 ?
O17 Gd3 O16 76.4(3) . 2_655 ?
O17 Gd3 O16 76.4(3) 2_655 . ?
O17 Gd3 O17 84.2(4) 2_655 . ?
O1W Gd4 H1WB 21.3 . . ?
O1W Gd4 O11 76.0(4) . . ?
O1W Gd4 O22 79.4(5) . . ?
O1W Gd4 O26 81.7(3) . . ?
O1W Gd4 O27 66.9(5) . . ?
O11 Gd4 H1WB 95.4 . . ?
O11 Gd4 O27 116.5(5) . . ?
O12 Gd4 O1W 72.9(4) . . ?
O12 Gd4 H1WB 72.5 . . ?
O12 Gd4 O11 66.6(3) . . ?
O12 Gd4 O22 72.2(4) . . ?
O12 Gd4 O26 137.9(2) . . ?
O12 Gd4 O27 136.6(5) . . ?
O16 Gd4 O1W 139.1(4) . . ?
O16 Gd4 H1WB 160.0 . . ?
O16 Gd4 O11 65.0(3) . . ?
O16 Gd4 O12 101.3(3) . . ?
O16 Gd4 O17 72.7(3) . . ?
O16 Gd4 O22 138.7(4) . . ?
O16 Gd4 O26 76.6(2) . . ?
O16 Gd4 O27 119.5(5) . . ?
O16 Gd4 O29 73.5(4) . . ?
O17 Gd4 O1W 133.6(4) . . ?
O17 Gd4 H1WB 119.5 . . ?
O17 Gd4 O11 106.5(3) . . ?
O17 Gd4 O12 66.7(3) . . ?
O17 Gd4 O22 67.4(4) . . ?
O17 Gd4 O26 144.6(2) . . ?
O17 Gd4 O27 136.5(5) . . ?
O22 Gd4 H1WB 58.6 . . ?
O22 Gd4 O11 136.6(4) . . ?
O22 Gd4 O26 135.5(3) . . ?
O22 Gd4 O27 84.8(5) . . ?
O26 Gd4 H1WB 95.1 . . ?
O26 Gd4 O11 75.1(2) . . ?
O26 Gd4 O27 50.7(4) . . ?
O27 Gd4 H1WB 64.2 . . ?
O29 Gd4 O1W 136.6(5) . . ?
O29 Gd4 H1WB 123.8 . . ?
O29 Gd4 O11 135.7(4) . . ?
O29 Gd4 O12 139.6(4) . . ?
O29 Gd4 O17 73.7(4) . . ?
O29 Gd4 O22 85.7(5) . . ?
O29 Gd4 O26 81.1(3) . . ?
O29 Gd4 O27 71.3(5) . . ?
O4 Gd5 O22 120.8(4) . . ?
O12 Gd5 O4 74.7(4) . . ?
O12 Gd5 O22 64.4(4) . . ?
O12 Gd5 O32 78.6(4) . . ?
O12 Gd5 O33 116.8(4) . . ?
O12 Gd5 N10 65.3(4) . . ?
O13 Gd5 O4 97.2(4) . . ?
O13 Gd5 O12 138.4(4) . . ?
O13 Gd5 O17 145.2(4) . . ?
O13 Gd5 O18 72.8(4) . . ?
O13 Gd5 O22 141.7(5) . . ?
O13 Gd5 O32 85.7(5) . . ?
O13 Gd5 O33 76.1(5) . . ?
O13 Gd5 N10 73.3(4) . . ?
O17 Gd5 O4 66.4(3) . . ?
O17 Gd5 O12 69.3(3) . . ?
O17 Gd5 O22 60.2(4) . . ?
O17 Gd5 O32 126.4(4) . . ?
O17 Gd5 O33 113.6(4) . . ?
O17 Gd5 N10 125.8(4) . . ?
O18 Gd5 O4 95.8(4) . . ?
O18 Gd5 O12 147.5(4) . . ?
O18 Gd5 O17 78.4(4) . . ?
O18 Gd5 O22 96.8(5) . . ?
O18 Gd5 O32 120.3(5) . . ?
O18 Gd5 O33 72.9(4) . . ?
O18 Gd5 N10 143.1(5) . . ?
O32 Gd5 O4 142.6(4) . . ?
O32 Gd5 O22 67.6(4) . . ?
O32 Gd5 O33 47.8(4) . . ?
O33 Gd5 O4 168.1(4) . . ?
O33 Gd5 O22 65.6(4) . . ?
N10 Gd5 O4 74.4(4) . . ?
N10 Gd5 O22 119.0(5) . . ?
N10 Gd5 O32 70.8(5) . . ?
N10 Gd5 O33 112.2(5) . . ?
O12 Gd5' O13 126.3(4) . . ?
O12 Gd5' O22 70.6(4) . . ?
O12 Gd5' N10 61.1(4) . . ?
O13 Gd5' O22 159.7(5) . . ?
O13 Gd5' N10 66.4(4) . . ?
O17 Gd5' O12 67.2(3) . . ?
O17 Gd5' O13 128.4(4) . . ?
O17 Gd5' O22 65.7(4) . . ?
O17 Gd5' N10 113.1(4) . . ?
O18 Gd5' O12 140.0(4) . . ?
O18 Gd5' O13 68.5(4) . . ?
O18 Gd5' O17 75.4(4) . . ?
O18 Gd5' O22 106.7(5) . . ?
O18 Gd5' N10 126.5(4) . . ?
O22 Gd5' N10 125.3(5) . . ?
O32 Gd5' O12 85.1(5) . . ?
O32 Gd5' O13 89.8(5) . . ?
O32 Gd5' O17 141.1(5) . . ?
O32 Gd5' O18 134.6(5) . . ?
O32 Gd5' O22 80.0(5) . . ?
O32 Gd5' O33 56.6(5) . . ?
O32 Gd5' N10 72.1(5) . . ?
O33 Gd5' O12 134.4(5) . . ?
O33 Gd5' O13 81.3(5) . . ?
O33 Gd5' O17 127.5(5) . . ?
O33 Gd5' O18 80.2(5) . . ?
O33 Gd5' O22 78.4(5) . . ?
O33 Gd5' N10 118.8(5) . . ?
Gd1 Gd6 Gd2 57.76(2) 2_655 2_655 ?
O5 Gd6 Gd1 88.5(2) . 2_655 ?
O5 Gd6 Gd2 37.6(2) . 2_655 ?
O5 Gd6 O14 131.8(3) . . ?
O5 Gd6 N5 63.3(4) . . ?
O6 Gd6 Gd1 37.7(2) . 2_655 ?
O6 Gd6 Gd2 88.5(3) . 2_655 ?
O6 Gd6 O5 104.7(3) . . ?
O6 Gd6 O13 135.9(4) . . ?
O6 Gd6 O14 84.4(3) . . ?
O6 Gd6 O21 78.2(4) . . ?
O6 Gd6 N5 69.4(4) . . ?
O13 Gd6 Gd1 163.5(3) . 2_655 ?
O13 Gd6 Gd2 113.8(3) . 2_655 ?
O13 Gd6 O5 79.0(4) . . ?
O13 Gd6 O14 63.9(3) . . ?
O13 Gd6 N5 74.0(5) . . ?
O14 Gd6 Gd1 119.8(2) . 2_655 ?
O14 Gd6 Gd2 164.4(3) . 2_655 ?
O15 Gd6 Gd1 36.2(2) 2_655 2_655 ?
O15 Gd6 Gd2 34.5(2) 2_655 2_655 ?
O15 Gd6 O5 72.1(3) 2_655 . ?
O15 Gd6 O6 73.9(3) 2_655 . ?
O15 Gd6 O13 143.8(3) 2_655 . ?
O15 Gd6 O14 152.0(3) 2_655 . ?
O15 Gd6 O18 82.9(3) 2_655 . ?
O15 Gd6 O21 80.9(3) 2_655 . ?
O15 Gd6 N5 110.2(4) 2_655 . ?
O18 Gd6 Gd1 118.1(2) . 2_655 ?
O18 Gd6 Gd2 78.7(3) . 2_655 ?
O18 Gd6 O5 78.7(3) . . ?
O18 Gd6 O6 153.9(3) . . ?
O18 Gd6 O13 70.1(4) . . ?
O18 Gd6 O14 113.1(4) . . ?
O18 Gd6 O21 86.6(4) . . ?
O18 Gd6 N5 131.6(4) . . ?
O21 Gd6 Gd1 76.1(3) . 2_655 ?
O21 Gd6 Gd2 114.6(3) . 2_655 ?
O21 Gd6 O5 150.5(3) . . ?
O21 Gd6 O13 119.8(4) . . ?
O21 Gd6 O14 77.5(4) . . ?
O21 Gd6 N5 140.3(4) . . ?
N5 Gd6 Gd1 90.9(3) . 2_655 ?
N5 Gd6 Gd2 87.4(3) . 2_655 ?
N5 Gd6 O14 77.1(4) . . ?
C1 O1 Gd1 123.2(10) . . ?
C2 O1 Gd1 117.2(8) . . ?
C2 O1 C1 116.3(12) . . ?
Gd4 O1W H1WA 119.7 . . ?
Gd4 O1W H1WB 76.5 . . ?
H1WA O1W H1WB 69.7 . . ?
Gd2 O2 Gd1 98.8(3) . . ?
C7 O2 Gd1 122.2(8) . . ?
C7 O2 Gd2 135.5(9) . . ?
Gd3 O3 Gd2 113.6(4) . . ?
Gd3 O3 Gd2 113.6(4) 2_655 . ?
Gd3 O3 Gd3 0.00(4) 2_655 . ?
C9 O3 Gd2 116.0(10) . . ?
C9 O3 Gd3 130.4(10) . 2_655 ?
C9 O3 Gd3 130.4(10) . . ?
Gd3 O4 Gd3 0.00(5) 2_655 . ?
Gd3 O4 Gd5 97.8(3) 2_655 . ?
Gd3 O4 Gd5 97.8(3) . . ?
N3 O4 Gd3 118.9(8) . . ?
N3 O4 Gd3 118.9(8) . 2_655 ?
N3 O4 Gd5 141.4(8) . . ?
Gd6 O5 Gd2 105.6(3) . 2_655 ?
C15 O5 Gd2 130.2(9) . 2_655 ?
C15 O5 Gd6 114.2(8) . . ?
Gd6 O6 Gd1 106.0(4) . 2_655 ?
C22 O6 Gd1 129.0(9) . 2_655 ?
C22 O6 Gd6 124.8(9) . . ?
C21 O7 C23 117.6(13) . . ?
C25 O8 C24 118.0(14) . . ?
C30 O9 Gd1 127.1(9) . . ?
Gd2 O10 Gd1 98.7(3) . . ?
C32 O10 Gd1 117.9(9) . . ?
C32 O10 Gd2 131.5(9) . . ?
Gd2 O11 Gd4 111.2(4) . . ?
N8 O11 Gd2 128.0(8) . . ?
N8 O11 Gd4 120.1(8) . . ?
Gd5 O12 Gd4 105.0(4) . . ?
Gd5' O12 Gd4 100.3(4) . . ?
C38 O12 Gd4 135.4(9) . . ?
C38 O12 Gd5 118.5(9) . . ?
C38 O12 Gd5' 124.3(9) . . ?
Gd5 O13 Gd6 106.4(4) . . ?
Gd6 O13 Gd5' 108.2(4) . . ?
C45 O13 Gd5 134.7(10) . . ?
C45 O13 Gd5' 130.1(10) . . ?
C45 O13 Gd6 118.4(9) . . ?
C44 O14 Gd6 113.1(10) . . ?
C44 O14 C46 116.4(13) . . ?
C46 O14 Gd6 128.7(9) . . ?
Gd1 O15 Gd2 102.8(4) . . ?
Gd1 O15 H15 110.6 . . ?
Gd2 O15 H15 110.6 . . ?
Gd6 O15 Gd1 108.8(4) 2_655 . ?
Gd6 O15 Gd2 112.6(4) 2_655 . ?
Gd6 O15 H15 111.1 2_655 . ?
Gd2 O16 Gd3 112.3(4) . . ?
Gd2 O16 Gd3 112.3(4) . 2_655 ?
Gd2 O16 Gd4 114.6(4) . . ?
Gd2 O16 H16 109.2 . . ?
Gd3 O16 Gd3 0.0 2_655 . ?
Gd3 O16 H16 108.2 . . ?
Gd3 O16 H16 108.2 2_655 . ?
Gd4 O16 Gd3 105.4(3) . . ?
Gd4 O16 Gd3 105.4(3) . 2_655 ?
Gd4 O16 H16 106.8 . . ?
Gd3 O17 Gd3 0.00(4) 2_655 . ?
Gd3 O17 Gd4 108.2(3) . . ?
Gd3 O17 Gd4 108.2(3) 2_655 . ?
Gd3 O17 Gd5' 130.3(4) . . ?
Gd3 O17 Gd5' 130.3(4) 2_655 . ?
Gd3 O17 H17 106.7 2_655 . ?
Gd3 O17 H17 106.7 . . ?
Gd4 O17 H17 105.8 . . ?
Gd5 O17 Gd3 118.2(4) . . ?
Gd5 O17 Gd3 118.2(4) . 2_655 ?
Gd5 O17 Gd4 107.3(4) . . ?
Gd5 O17 H17 109.9 . . ?
Gd5' O17 Gd4 100.9(3) . . ?
Gd5' O17 H17 102.7 . . ?
Gd5 O18 Gd6 107.0(4) . . ?
Gd6 O18 Gd5' 113.0(4) . . ?
Gd2 O20 H20 123.9 . . ?
C56 O20 Gd2 126.9(12) . . ?
C56 O20 H20 109.3 . . ?
Gd6 O21 H21 115.4 . . ?
C49 O21 Gd6 131.3(10) . . ?
C49 O21 H21 113.3 . . ?
Gd4 O22 Gd5 89.6(3) . . ?
Gd4 O22 Gd5' 96.1(3) . . ?
C55 O22 Gd4 132.1(11) . . ?
C55 O22 Gd5 138.0(11) . . ?
C55 O22 Gd5' 131.2(11) . . ?
N11 O23 Gd1 97.1(8) . . ?
N11 O24 Gd1 94.3(9) . . ?
N12 O26 Gd4 103.8(8) . . ?
N12 O27 Gd4 94.3(11) . . ?
N13 O29 Gd4 140.7(12) . . ?
N14 O32 Gd5 101.7(12) . . ?
N14 O32 Gd5' 94.9(11) . . ?
N14 O33 Gd5 96.1(12) . . ?
N14 O33 Gd5' 92.8(12) . . ?
N2 N1 Gd2 117.2(12) . . ?
C8 N1 Gd2 135.1(13) . . ?
C8 N1 N2 107.3(16) . . ?
C9 N2 N1 110.8(17) . . ?
O4 N3 C10 121.3(12) . . ?
O4 N3 C14 119.1(11) . . ?
C14 N3 C10 119.5(13) . . ?
C15 N4 N5 109.8(12) . . ?
N4 N5 Gd6 116.8(9) . . ?
C16 N5 Gd6 128.8(11) . . ?
C16 N5 N4 114.1(13) . . ?
N7 N6 Gd1 121.2(9) . . ?
C31 N6 Gd1 126.0(11) . . ?
C31 N6 N7 112.4(13) . . ?
C32 N7 N6 109.8(12) . . ?
O11 N8 C33 118.9(13) . . ?
O11 N8 C37 118.6(12) . . ?
C37 N8 C33 122.5(14) . . ?
C38 N9 N10 112.8(13) . . ?
N9 N10 Gd5 116.0(9) . . ?
N9 N10 Gd5' 114.8(9) . . ?
C39 N10 Gd5 129.9(11) . . ?
C39 N10 Gd5' 128.2(11) . . ?
C39 N10 N9 113.5(13) . . ?
O24 N11 O23 116.8(12) . . ?
O25 N11 O23 121.6(11) . . ?
O25 N11 O24 121.5(12) . . ?
O26 N12 O27 111.2(14) . . ?
O28 N12 O26 124.8(17) . . ?
O28 N12 O27 124.0(17) . . ?
O29 N13 O30' 117.9(16) . . ?
O30 N13 O29 125(2) . . ?
O30 N13 O31 105(2) . . ?
O31 N13 O29 111.7(16) . . ?
O31 N13 O30' 125.5(17) . . ?
O32 N14 O33 113.6(19) . . ?
O34 N14 O32 124.1(18) . . ?
O34 N14 O33 121.9(18) . . ?
O1 C1 H1A 110.1 . . ?
O1 C1 H1B 108.9 . . ?
O1 C1 H1C 109.4 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.4 . . ?
O1 C2 C7 115.3(13) . . ?
C3 C2 O1 123.9(13) . . ?
C3 C2 C7 120.7(14) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.0(15) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 121.2 . . ?
C3 C4 C5 117.5(16) . . ?
C5 C4 H4 121.2 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.4(17) . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C8 114.1(16) . . ?
C7 C6 C5 120.1(14) . . ?
C7 C6 C8 125.7(15) . . ?
O2 C7 C2 117.9(13) . . ?
O2 C7 C6 124.9(13) . . ?
C6 C7 C2 117.1(14) . . ?
N1 C8 C6 124.9(17) . . ?
N1 C8 H8 117.7 . . ?
C6 C8 H8 117.3 . . ?
O3 C9 N2 124.0(17) . . ?
O3 C9 C10 122.9(15) . . ?
N2 C9 C10 112.2(17) . . ?
N3 C10 C9 121.0(15) . . ?
C11 C10 N3 118.4(16) . . ?
C11 C10 C9 120.5(16) . . ?
C10 C11 H11 118.0 . . ?
C10 C11 C12 123.4(18) . . ?
C12 C11 H11 118.6 . . ?
C11 C12 H12 121.5 . . ?
C13 C12 C11 117.3(17) . . ?
C13 C12 H12 121.2 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.8(16) . . ?
C14 C13 H13 119.4 . . ?
N3 C14 C13 120.5(13) . . ?
N3 C14 C15 120.9(13) . . ?
C13 C14 C15 118.5(13) . . ?
O5 C15 C14 121.4(12) . . ?
N4 C15 O5 126.0(13) . . ?
N4 C15 C14 112.6(12) . . ?
N5 C16 H16A 118.8 . . ?
N5 C16 C17 122.3(15) . . ?
C17 C16 H16A 118.8 . . ?
C18 C17 C16 117.7(14) . . ?
C22 C17 C16 122.2(14) . . ?
C22 C17 C18 120.0(14) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.1(15) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.9 . . ?
C20 C19 C18 118.4(16) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 C21 121.6(16) . . ?
O7 C21 C20 125.8(14) . . ?
O7 C21 C22 113.6(14) . . ?
C20 C21 C22 120.6(15) . . ?
O6 C22 C17 123.5(14) . . ?
O6 C22 C21 118.4(14) . . ?
C17 C22 C21 118.0(14) . . ?
O7 C23 H23A 109.8 . . ?
O7 C23 H23B 109.6 . . ?
O7 C23 H23C 109.0 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O8 C24 H24A 109.0 . . ?
O8 C24 H24B 109.6 . . ?
O8 C24 H24C 109.8 . . ?
H24A C24 H24B 109.4 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.4 . . ?
O8 C25 C26 123.9(16) . . ?
O8 C25 C30 114.9(14) . . ?
C26 C25 C30 121.1(15) . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.7(16) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 119.6(15) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 118.9 . . ?
C27 C28 C29 122.3(17) . . ?
C29 C28 H28 118.8 . . ?
C28 C29 C30 119.3(16) . . ?
C28 C29 C31 120.3(15) . . ?
C30 C29 C31 120.3(14) . . ?
O9 C30 C25 119.1(14) . . ?
O9 C30 C29 123.3(14) . . ?
C29 C30 C25 117.6(14) . . ?
N6 C31 C29 125.0(15) . . ?
N6 C31 H31 117.4 . . ?
C29 C31 H31 117.6 . . ?
O10 C32 C33 116.8(13) . . ?
N7 C32 O10 128.2(14) . . ?
N7 C32 C33 115.0(13) . . ?
N8 C33 C32 117.9(14) . . ?
N8 C33 C34 119.5(15) . . ?
C34 C33 C32 122.5(14) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(15) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.7(16) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 120.5(15) . . ?
C37 C36 H36 119.0 . . ?
N8 C37 C36 117.5(14) . . ?
N8 C37 C38 121.4(13) . . ?
C36 C37 C38 120.8(14) . . ?
O12 C38 C37 118.9(14) . . ?
N9 C38 O12 126.5(14) . . ?
N9 C38 C37 114.4(13) . . ?
N10 C39 H39 116.7 . . ?
N10 C39 C40 126.6(15) . . ?
C40 C39 H39 116.7 . . ?
C41 C40 C39 118.5(15) . . ?
C41 C40 C45 118.9(15) . . ?
C45 C40 C39 122.6(14) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.8(15) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.0(15) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.7(15) . . ?
C44 C43 H43 120.1 . . ?
O14 C44 C45 112.4(14) . . ?
C43 C44 O14 124.9(15) . . ?
C43 C44 C45 122.6(16) . . ?
O13 C45 C40 122.2(14) . . ?
O13 C45 C44 119.5(14) . . ?
C44 C45 C40 117.9(14) . . ?
O14 C46 H46A 109.4 . . ?
O14 C46 H46B 109.8 . . ?
O14 C46 H46C 109.4 . . ?
H46A C46 H46B 109.4 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O21 C49 H49A 109.4 . . ?
O21 C49 H49B 109.8 . . ?
O21 C49 H49C 109.2 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.4 . . ?
O22 C55 H55A 109.7 . . ?
O22 C55 H55B 109.6 . . ?
O22 C55 H55C 109.2 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O20 C56 H56A 109.2 . . ?
O20 C56 H56B 110.0 . . ?
O20 C56 H56C 109.2 . . ?
H56A C56 H56B 109.4 . . ?
H56A C56 H56C 109.4 . . ?
H56B C56 H56C 109.5 . . ?
H55B O2W H2WA 109.1 . . ?
H55B O2W H2WB 116.8 . . ?
H2WA O2W H2WB 109.5 . . ?
C57 O19 H19A 110.3 . . ?
O19 C57 H57A 108.2 . . ?
O19 C57 H57B 110.2 . . ?
O19 C57 H57C 110.0 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C51 O35 H35A 105.6 . . ?
O35 C51 H51A 112.7 . . ?
O35 C51 H51B 107.2 . . ?
O35 C51 H51C 108.4 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.4 . . ?
H51B C51 H51C 109.6 . . ?


# start Validation Reply Form

_vrf_PLAT220_ALERT_2_B           
;
PROBLEM:  
Non-Solvent Resd 1 O Ueq(max)/Ueq(min) Range 7.8 Ratio 
RESPONSE: 
Several terminal -OMe groups are somewhat mobile despite low temperature measurement at 120.15 K. 
;

_vrf_PLAT342_ALERT_3_B           
;
PROBLEM:
Low Bond Precision on C-C Bonds ............... 0.02172 Ang.
RESPONSE: 
This might be caused by the moderate crystal quality resulted by the easy loss of solvent molecules from the crystal.
;

_vrf_PLAT420_ALERT_2_B           
;
PROBLEM:
D-H Without Acceptor      O2W      --H2WB      .     Please Check 
D-H Without Acceptor      O2W      --H55B      .     Please Check 
RESPONSE: 
They are caused by the disorder of water molecules.
;

# end Validation Reply Form

####################################################################### 
# 
# 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-Tb11
_database_code_depnum_ccdc_archive 'CCDC 1517002'
_audit_update_record             
;
2017-12-12 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;
_audit_creation_date             2017-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        'SuperNova, Single source at offset'
_chemical_formula_moiety         'C98 H98 N28 O68 Tb11, 0.5(H6 O4), 3(C H4 O)'
_chemical_formula_sum            'C101 H112.99 N28 O73 Tb11'
_chemical_formula_weight         4635.30
_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      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                   31.3869(5)
_cell_length_b                   12.88765(16)
_cell_length_c                   33.2931(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.6758(12)
_cell_angle_gamma                90
_cell_volume                     13422.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27144
_cell_measurement_temperature    120.15
_cell_measurement_theta_max      28.8185
_cell_measurement_theta_min      2.8659
_shelx_estimated_absorpt_T_max   0.593
_shelx_estimated_absorpt_T_min   0.518
_exptl_absorpt_coefficient_mu    5.828
_exptl_absorpt_correction_T_max  0.5934
_exptl_absorpt_correction_T_min  0.5180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8856
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            66443
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.872
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       ?
_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                10794
_reflns_number_total             13156
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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         2.268
_refine_diff_density_min         -5.468
_refine_diff_density_rms         0.232
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         13156
_refine_ls_number_restraints     124
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0519P)²+488.1417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1401
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H1WA,H1WB} of O1W, H35A of O35, H20 of O20, H21 of O21,
  H15 of O15, H16 of O16, H19A of O19, H17 of O17
 At 1.5 times of:
  All C(H,H,H) groups, H3W of O3W, {H2WA,H2WB} of O2W
2. Restrained distances
 O20-C56
 1.4 with sigma of 0.01
 O22-C55
 1.1 with sigma of 0.01
 Tb2-O20
 2.6 with sigma of 0.01
 O19-C57
 1.4 with sigma of 0.01
 N13-O30 = N13-O29 = N13-O31 = N13-O30'
 1.2 with sigma of 0.02
 O30-O29 = O30-O31 = O29-O31
 2.4 with sigma of 0.02
 O30'-O29 = O30'-O31
 2.4 with sigma of 0.02
3. Rigid bond restraints
 Tb2, O20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O22, C55
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O30, N13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
O20 \\sim C56 \\sim O2W: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.01
Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(C57)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O29) \\sim Ueq, Uanis(O30) \\sim Ueq, Uanis(O31) \\sim Ueq, Uanis(O20)
\\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(N13) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C51)
\\sim Ueq, Uanis(O35) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
5. Others
 Fixed Sof: Tb5(0.5) Tb5'(0.5) O3W(0.5) H3W(0.5) O19(0.5) H19A(0.5) O30(0.5)
 O30'(0.5) N1(0.5) N1'(0.5) N2(0.5) N2'(0.5) C57(0.5) H57A(0.5) H57B(0.5)
 H57C(0.5) O2W(0.5) H2WA(0.5) H2WB(0.5)
6.a Everything fixed:
 O20, O29, O30, O30', O31, N13, C55, C56
6.b Fixed occupancy and ADP/Uiso:
 O11
6.c Riding coordinates:
 O1W(H1WA,H1WB), O3W(H3W), O15(H15), O16(H16), O17(H17), O19(H19A), O20(H20),
 O21(H21), C1(H1A,H1B,H1C), C3(H3), C5(H5), C11(H11), C12(H12), C13(H13),
 C16(H16A), C18(H18), C19(H19), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C27(H27), C28(H28), C31(H31), C34(H34), C35(H35), C36(H36), C39(H39), C41(H41),
  C42(H42), C43(H43), C46(H46A,H46B,H46C), C55(H55A,H55B,H55C), C56(H56A,H56B,
 H56C), C57(H57A,H57B,H57C), O2W(H2WA,H2WB), O35(H35A), C51(H51A,H51B,H51C)
6.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C26(H26)
6.e Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C)
;
_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
Tb1 Tb 0.33000(2) 0.76836(4) 0.38978(2) 0.02652(12) Uani 1 1 d . . . . .
Tb2 Tb 0.39757(2) 0.84302(4) 0.30946(2) 0.02553(12) Uani 1 1 d D U . . .
Tb3 Tb 0.500000 0.77908(5) 0.250000 0.01741(14) Uani 1 2 d S T P A .
Tb4 Tb 0.40384(2) 0.59515(4) 0.23826(2) 0.02331(12) Uani 1 1 d . . . . .
Tb5 Tb 0.45261(9) 0.67664(16) 0.14245(9) 0.0290(5) Uani 0.5 1 d . . . A 1
Tb5' Tb 0.44722(9) 0.63933(15) 0.14114(9) 0.0228(4) Uani 0.5 1 d . . . A 2
Tb6 Tb 0.55208(2) 0.71083(4) 0.09461(2) 0.02410(12) Uani 1 1 d . . . . .
O1 O 0.3253(3) 0.9373(6) 0.4316(2) 0.0375(18) Uani 1 1 d . . . . .
O1W O 0.3327(3) 0.5635(8) 0.2094(3) 0.059(3) Uani 1 1 d . . . . .
H1WA H 0.327317 0.499383 0.212348 0.071 Uiso 1 1 d R . . . .
H1WB H 0.326157 0.578613 0.184798 0.071 Uiso 1 1 d R . . . .
O2 O 0.3687(2) 0.9209(5) 0.3670(2) 0.0273(15) Uani 1 1 d . . . . .
O3 O 0.4473(2) 0.9042(5) 0.26285(19) 0.0219(14) Uani 1 1 d . . . . .
O3W O 0.2603(5) 0.5406(14) 0.2464(6) 0.050(5) Uani 0.5 1 d . . . . .
H3W H 0.266416 0.604874 0.246991 0.075 Uiso 0.5 1 d R . . . .
O4 O 0.4703(2) 0.8592(5) 0.18913(19) 0.0214(14) Uani 1 1 d . . . . .
O5 O 0.5397(2) 0.8468(5) 0.14263(19) 0.0234(14) Uani 1 1 d . . . . .
O6 O 0.6098(2) 0.7685(5) 0.06129(19) 0.0252(15) Uani 1 1 d . . . . .
O7 O 0.6700(2) 0.7113(7) 0.0168(2) 0.0380(19) Uani 1 1 d . . . . .
O8 O 0.3486(3) 0.4659(7) 0.4692(2) 0.043(2) Uani 1 1 d . . . . .
O9 O 0.3332(2) 0.5955(6) 0.4084(2) 0.0300(16) Uani 1 1 d . . . . .
O10 O 0.3239(2) 0.8033(6) 0.3166(2) 0.0314(17) Uani 1 1 d . . . . .
O11 O 0.3650(2) 0.7545(6) 0.2506(2) 0.031 Uani 1 1 d . . . . .
O12 O 0.3927(2) 0.7027(6) 0.1796(2) 0.0297(16) Uani 1 1 d . . . . .
O13 O 0.4771(2) 0.7261(6) 0.0859(2) 0.0333(18) Uani 1 1 d . . . . .
O14 O 0.5182(2) 0.6725(6) 0.0244(2) 0.0341(18) Uani 1 1 d . . . . .
O15 O 0.3901(2) 0.7131(5) 0.35874(19) 0.0221(14) Uani 1 1 d . . . . .
H15 H 0.385963 0.653898 0.347815 0.027 Uiso 1 1 d R . . . .
O16 O 0.44027(18) 0.7105(5) 0.28459(18) 0.0165(12) Uani 1 1 d . . . . .
H16 H 0.450594 0.674656 0.304506 0.020 Uiso 1 1 d R . . A .
O17 O 0.46883(19) 0.6450(5) 0.21096(18) 0.0200(13) Uani 1 1 d . . . . .
H17 H 0.485616 0.593261 0.214142 0.024 Uiso 1 1 d R . . A .
O18 O 0.5215(2) 0.6177(5) 0.1439(2) 0.0258(15) Uani 1 1 d . . . . .
O19 O 0.3594(8) 0.0174(16) 0.1856(7) 0.077(6) Uani 0.5 1 d D U . . .
H19A H 0.363065 -0.021083 0.165798 0.092 Uiso 0.5 1 d R . . . .
O20 O 0.344920 0.952660 0.260620 0.028 Uani 1 1 d D U . . .
H20 H 0.346470 0.950180 0.235570 0.033 Uiso 1 1 d R . . D .
O21 O 0.5845(2) 0.5523(6) 0.0783(2) 0.0340(17) Uani 1 1 d . . . . .
H21 H 0.606189 0.557971 0.064675 0.041 Uiso 1 1 d R . . . .
O22 O 0.4169(3) 0.4914(6) 0.1809(3) 0.067(3) Uani 1 1 d D U . . .
O23 O 0.2610(3) 0.7631(7) 0.4198(2) 0.042(2) Uani 1 1 d . . . . .
O24 O 0.2625(3) 0.8676(7) 0.3689(2) 0.047(2) Uani 1 1 d . . . . .
O25 O 0.2018(3) 0.8368(11) 0.3942(3) 0.080(4) Uani 1 1 d . . . . .
O26 O 0.3703(3) 0.5638(7) 0.3004(2) 0.050(2) Uani 1 1 d . . . . .
O27 O 0.3708(4) 0.4267(9) 0.2642(4) 0.086(4) Uani 1 1 d . . . . .
O28 O 0.3424(4) 0.4277(10) 0.3239(4) 0.097(4) Uani 1 1 d . . . . .
O29 O 0.459790 0.499230 0.273480 0.039 Uani 1 1 d D U . . .
O30 O 0.451720 0.395990 0.327310 0.039 Uani 0.5 1 d D U . B 1
O30' O 0.497210 0.409400 0.321870 0.039 Uani 0.5 1 d D . . B 2
O31 O 0.457210 0.328830 0.266860 0.039 Uani 1 1 d D U . . .
O32 O 0.3925(3) 0.5847(8) 0.0978(3) 0.056(2) Uani 1 1 d . . . . .
O33 O 0.4517(3) 0.5013(9) 0.0988(4) 0.070(3) Uani 1 1 d . . . . .
O34 O 0.3943(4) 0.4369(10) 0.0674(5) 0.095(4) Uani 1 1 d . . . . .
N1 N 0.3941(6) 1.0223(15) 0.2955(6) 0.022(4) Uani 0.5 1 d . U . C 1
N1' N 0.4113(6) 1.0358(15) 0.3065(6) 0.021(4) Uani 0.5 1 d . . . C 2
N2 N 0.4077(7) 1.0530(14) 0.2577(6) 0.032(4) Uani 0.5 1 d . . . C 1
N2' N 0.4308(6) 1.0756(13) 0.2726(5) 0.025(4) Uani 0.5 1 d . . . C 2
N3 N 0.4750(3) 0.9619(6) 0.1845(2) 0.0264(18) Uani 1 1 d . . . . .
N4 N 0.5132(3) 0.9513(7) 0.0892(2) 0.0276(18) Uani 1 1 d . . . . .
N5 N 0.5378(3) 0.8845(7) 0.0667(2) 0.032(2) Uani 1 1 d . . . . .
N6 N 0.2785(3) 0.6580(9) 0.3455(3) 0.037(2) Uani 1 1 d . . . . .
N7 N 0.2698(3) 0.6822(9) 0.3043(3) 0.038(2) Uani 1 1 d . . . . .
N8 N 0.3283(3) 0.7756(9) 0.2300(3) 0.040(2) Uani 1 1 d . . . . .
N9 N 0.3687(3) 0.8364(8) 0.1369(3) 0.036(2) Uani 1 1 d . . . . .
N10 N 0.4015(3) 0.8055(9) 0.1134(3) 0.038(2) Uani 1 1 d . . . . .
N11 N 0.2409(3) 0.8214(10) 0.3941(3) 0.051(3) Uani 1 1 d . . . . .
N12 N 0.3601(4) 0.4709(11) 0.2985(5) 0.073(4) Uani 1 1 d . . . . .
N13 N 0.463100 0.407730 0.290280 0.039 Uani 1 1 d D U . . .
N14 N 0.4127(4) 0.5057(11) 0.0873(4) 0.062(3) Uani 1 1 d . . . . .
C1 C 0.2996(4) 0.9474(11) 0.4654(4) 0.050(3) Uani 1 1 d . . . . .
H1A H 0.273027 0.984028 0.457068 0.075 Uiso 1 1 d R . . . .
H1B H 0.315697 0.986828 0.486838 0.075 Uiso 1 1 d R . . . .
H1C H 0.292977 0.878358 0.475508 0.075 Uiso 1 1 d R . . . .
C2 C 0.3359(3) 1.0285(9) 0.4130(3) 0.030(2) Uani 1 1 d . . . . .
C3 C 0.3242(4) 1.1249(9) 0.4258(3) 0.036(3) Uani 1 1 d . . . . .
H3 H 0.308320 1.130900 0.448764 0.044 Uiso 1 1 d R . . . .
C4 C 0.3350(4) 1.2134(9) 0.4054(4) 0.042(3) Uani 1 1 d . . . . .
H4 H 0.326462 1.279985 0.413979 0.050 Uiso 1 1 calc R . . . .
C5 C 0.3583(4) 1.2027(9) 0.3728(4) 0.042(3) Uani 1 1 d . . . . .
H5 H 0.366532 1.263276 0.359117 0.051 Uiso 1 1 d R . . . .
C6 C 0.3703(4) 1.1054(9) 0.3586(3) 0.036(3) Uani 1 1 d . . . . .
C7 C 0.3593(3) 1.0146(8) 0.3785(3) 0.025(2) Uani 1 1 d . . . . .
C8 C 0.3902(5) 1.1076(10) 0.3213(4) 0.055(4) Uani 1 1 d . U . . .
H8 H 0.401687 1.171980 0.313445 0.066 Uiso 1 1 calc R . . C 1
C9 C 0.4401(4) 0.9946(9) 0.2486(4) 0.041(3) Uani 1 1 d . . . . .
C10 C 0.4595(4) 1.0299(9) 0.2110(4) 0.043(3) Uani 1 1 d . . . . .
C11 C 0.4638(6) 1.1352(10) 0.2044(5) 0.073(6) Uani 1 1 d . . . . .
H11 H 0.453821 1.182963 0.223195 0.088 Uiso 1 1 d R . . . .
C12 C 0.4821(6) 1.1723(10) 0.1710(5) 0.066(5) Uani 1 1 d . . . . .
H12 H 0.483305 1.244554 0.165673 0.079 Uiso 1 1 d R . . . .
C13 C 0.4977(4) 1.1013(9) 0.1455(4) 0.044(3) Uani 1 1 d . . . . .
H13 H 0.510500 1.124844 0.122267 0.052 Uiso 1 1 d R . . . .
C14 C 0.4955(3) 0.9976(7) 0.1528(3) 0.023(2) Uani 1 1 d . . . . .
C15 C 0.5169(3) 0.9255(8) 0.1264(3) 0.024(2) Uani 1 1 d . . . . .
C16 C 0.5460(3) 0.9201(9) 0.0323(3) 0.035(3) Uani 1 1 d . . . . .
H16A H 0.531998 0.981888 0.022897 0.043 Uiso 1 1 d R . . . .
C17 C 0.5752(4) 0.8707(9) 0.0070(3) 0.033(2) Uani 1 1 d . . . . .
C18 C 0.5730(4) 0.8979(10) -0.0346(3) 0.040(3) Uani 1 1 d . . . . .
H18 H 0.551419 0.944209 -0.045405 0.048 Uiso 1 1 d R . . . .
C19 C 0.6019(4) 0.8563(11) -0.0593(3) 0.047(3) Uani 1 1 d . . . . .
H19 H 0.599375 0.872297 -0.087274 0.056 Uiso 1 1 d R . . . .
C20 C 0.6351(4) 0.7928(10) -0.0435(3) 0.039(3) Uani 1 1 d . . . . .
C21 C 0.6379(3) 0.7693(9) -0.0028(3) 0.035(2) Uani 1 1 d . . . . .
C22 C 0.6069(3) 0.8018(8) 0.0232(3) 0.029(2) Uani 1 1 d . . . . .
C23 C 0.7011(4) 0.6704(10) -0.0074(3) 0.041(3) Uani 1 1 d . . . . .
H23A H 0.687481 0.620243 -0.026522 0.061 Uiso 1 1 d R . . . .
H23B H 0.723501 0.635583 0.009858 0.061 Uiso 1 1 d R . . . .
H23C H 0.713701 0.726703 -0.022232 0.061 Uiso 1 1 d R . . . .
C24 C 0.3574(4) 0.3954(11) 0.5011(4) 0.053(3) Uani 1 1 d . . . . .
H24A H 0.349984 0.324990 0.491954 0.080 Uiso 1 1 d R . . . .
H24B H 0.340514 0.413980 0.523554 0.080 Uiso 1 1 d R . . . .
H24C H 0.387924 0.398310 0.510184 0.080 Uiso 1 1 d R . . . .
C25 C 0.3083(4) 0.4664(9) 0.4517(3) 0.035(2) Uani 1 1 d . . . . .
C26 C 0.2750(4) 0.4085(9) 0.4649(4) 0.040(3) Uani 1 1 d . . . . .
H26 H 0.279608 0.364107 0.487615 0.048 Uiso 1 1 calc R . . . .
C27 C 0.2340(4) 0.4162(12) 0.4441(4) 0.055(4) Uani 1 1 d . . . . .
H27 H 0.210941 0.377928 0.453498 0.066 Uiso 1 1 d R . . . .
C28 C 0.2276(4) 0.4758(12) 0.4102(4) 0.053(4) Uani 1 1 d . . . . .
H28 H 0.200124 0.477862 0.395989 0.064 Uiso 1 1 d R . . . .
C29 C 0.2611(4) 0.5338(11) 0.3962(3) 0.041(3) Uani 1 1 d . . . . .
C30 C 0.3017(3) 0.5357(9) 0.4182(3) 0.031(2) Uani 1 1 d . . . . .
C31 C 0.2553(3) 0.5851(11) 0.3579(3) 0.044(3) Uani 1 1 d . . . . .
H31 H 0.231885 0.563026 0.339978 0.053 Uiso 1 1 d R . . . .
C32 C 0.2964(3) 0.7525(10) 0.2942(3) 0.034(3) Uani 1 1 d . . . . .
C33 C 0.2911(3) 0.7748(11) 0.2497(3) 0.043(3) Uani 1 1 d . . . . .
C34 C 0.2531(4) 0.7977(11) 0.2286(4) 0.048(3) Uani 1 1 d . U . . .
H34 H 0.227583 0.798060 0.242136 0.058 Uiso 1 1 d R . . . .
C35 C 0.2509(4) 0.8184(12) 0.1882(4) 0.052(3) Uani 1 1 d . U . . .
H35 H 0.224418 0.835151 0.173859 0.062 Uiso 1 1 d R . . . .
C36 C 0.2883(4) 0.8162(11) 0.1685(3) 0.042(3) Uani 1 1 d . U . . .
H36 H 0.287176 0.828971 0.140044 0.051 Uiso 1 1 d R . . . .
C37 C 0.3270(3) 0.7926(11) 0.1900(3) 0.040(3) Uani 1 1 d . . . . .
C38 C 0.3665(3) 0.7767(10) 0.1683(3) 0.033(3) Uani 1 1 d . . . . .
C39 C 0.3972(3) 0.8424(10) 0.0781(3) 0.035(3) Uani 1 1 d . . . . .
H39 H 0.375452 0.893049 0.072940 0.042 Uiso 1 1 d R . . . .
C40 C 0.4225(3) 0.8156(9) 0.0449(3) 0.032(2) Uani 1 1 d . . . . .
C41 C 0.4079(3) 0.8488(10) 0.0059(3) 0.037(3) Uani 1 1 d . . . . .
H41 H 0.383073 0.891239 0.002355 0.044 Uiso 1 1 d R . . . .
C42 C 0.4288(3) 0.8204(10) -0.0272(3) 0.036(3) Uani 1 1 d . . . . .
H42 H 0.418164 0.842454 -0.053344 0.043 Uiso 1 1 d R . . . .
C43 C 0.4658(3) 0.7598(10) -0.0222(3) 0.037(3) Uani 1 1 d . . . . .
H43 H 0.480131 0.739334 -0.044959 0.045 Uiso 1 1 d R . . . .
C44 C 0.4812(3) 0.7289(9) 0.0157(3) 0.032(2) Uani 1 1 d . . . . .
C45 C 0.4598(3) 0.7552(9) 0.0499(3) 0.030(2) Uani 1 1 d . . . . .
C46 C 0.5375(4) 0.6248(11) -0.0087(3) 0.041(3) Uani 1 1 d . . . . .
H46A H 0.545047 0.678455 -0.027701 0.062 Uiso 1 1 d R . . . .
H46B H 0.517177 0.576125 -0.022391 0.062 Uiso 1 1 d R . . . .
H46C H 0.563297 0.587315 0.001489 0.062 Uiso 1 1 d R . . . .
C49 C 0.5747(5) 0.4486(11) 0.0885(5) 0.060(4) Uani 1 1 d . . . . .
H49A H 0.585810 0.401117 0.068824 0.090 Uiso 1 1 calc GR . . . .
H49B H 0.543680 0.440456 0.088205 0.090 Uiso 1 1 calc GR . . . .
H49C H 0.587985 0.432559 0.115448 0.090 Uiso 1 1 calc GR . . . .
C55 C 0.412560 0.408340 0.170780 0.064 Uani 1 1 d D U . . .
H55A H 0.421500 0.400560 0.143410 0.096 Uiso 1 1 d R . . . .
H55B H 0.382460 0.388440 0.171110 0.096 Uiso 1 1 d R . . . .
H55C H 0.430150 0.363570 0.189240 0.096 Uiso 1 1 d R . . . .
C56 C 0.309360 1.020990 0.269720 0.028 Uani 1 1 d D U . D 1
H56A H 0.287610 1.021740 0.246870 0.042 Uiso 0.999 1 d R . . D 1
H56B H 0.320210 1.091500 0.274730 0.042 Uiso 1 1 d R . . D 1
H56C H 0.296660 0.995300 0.293750 0.042 Uiso 0.999 1 d R . . D 1
C57 C 0.3565(10) 0.1193(17) 0.1715(9) 0.077(10) Uani 0.5 1 d D U . . .
H57A H 0.385561 0.141070 0.166836 0.116 Uiso 0.5 1 d R . . . .
H57B H 0.345591 0.162860 0.192556 0.116 Uiso 0.5 1 d R . . . .
H57C H 0.337931 0.126810 0.146536 0.116 Uiso 0.5 1 d R . . . .
O2W O 0.2772(6) 1.0507(15) 0.2801(6) 0.061(4) Uani 0.5 1 d . U . E 2
H2WA H 0.256660 1.020538 0.266462 0.092 Uiso 0.5 1 d R . . E 2
H2WB H 0.275970 1.037008 0.304922 0.092 Uiso 0.5 1 d R . . E 2
O35 O 0.3153(5) 0.5945(15) 0.1289(4) 0.124(5) Uani 1 1 d . U . . .
H35A H 0.326978 0.538527 0.122027 0.149 Uiso 0.999 1 d R . . . .
C51 C 0.2820(8) 0.610(2) 0.1013(8) 0.133(9) Uani 1 1 d . U . . .
H51A H 0.288554 0.666877 0.083459 0.199 Uiso 1 1 d R . . . .
H51B H 0.256444 0.626647 0.115029 0.199 Uiso 1 1 d R . . . .
H51C H 0.276894 0.546197 0.085429 0.199 Uiso 0.999 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 Tb2 3.6742(6) . ?
Tb1 Tb6 3.7691(7) 2_655 ?
Tb1 O1 2.594(8) . ?
Tb1 O2 2.464(7) . ?
Tb1 O6 2.392(7) 2_655 ?
Tb1 O9 2.313(7) . ?
Tb1 O10 2.471(7) . ?
Tb1 O15 2.335(6) . ?
Tb1 O23 2.460(8) . ?
Tb1 O24 2.523(8) . ?
Tb1 N6 2.534(10) . ?
Tb1 N11 2.894(9) . ?
Tb2 Tb6 3.8441(7) 2_655 ?
Tb2 O2 2.403(6) . ?
Tb2 O3 2.420(6) . ?
Tb2 O5 2.432(6) 2_655 ?
Tb2 O10 2.400(7) . ?
Tb2 O11 2.421(7) . ?
Tb2 O15 2.370(6) . ?
Tb2 O16 2.362(6) . ?
Tb2 O20 2.6331(5) . ?
Tb2 N1 2.36(2) . ?
Tb2 N1' 2.525(19) . ?
Tb3 Tb4 3.8327(6) . ?
Tb3 Tb4 3.8326(6) 2_655 ?
Tb3 Tb5 3.989(3) . ?
Tb3 Tb5 3.989(3) 2_655 ?
Tb3 O3 2.374(6) 2_655 ?
Tb3 O3 2.374(6) . ?
Tb3 O4 2.394(6) . ?
Tb3 O4 2.394(6) 2_655 ?
Tb3 O16 2.444(6) . ?
Tb3 O16 2.444(6) 2_655 ?
Tb3 O17 2.330(6) 2_655 ?
Tb3 O17 2.330(6) . ?
Tb4 Tb5 3.797(3) . ?
Tb4 Tb5' 3.654(3) . ?
Tb4 O1W 2.394(8) . ?
Tb4 O11 2.439(7) . ?
Tb4 O12 2.396(7) . ?
Tb4 O16 2.369(6) . ?
Tb4 O17 2.388(6) . ?
Tb4 O22 2.395(8) . ?
Tb4 O26 2.430(7) . ?
Tb4 O27 2.584(11) . ?
Tb4 O29 2.3773(5) . ?
Tb5 Tb6 3.645(3) . ?
Tb5 O4 2.850(7) . ?
Tb5 O12 2.359(7) . ?
Tb5 O13 2.184(7) . ?
Tb5 O17 2.332(7) . ?
Tb5 O18 2.289(7) . ?
Tb5 O32 2.593(10) . ?
Tb5 O33 2.686(11) . ?
Tb5 N10 2.452(9) . ?
Tb5' Tb6 3.861(3) . ?
Tb5' O12 2.366(7) . ?
Tb5' O13 2.406(8) . ?
Tb5' O17 2.369(7) . ?
Tb5' O18 2.343(7) . ?
Tb5' O22 2.548(11) . ?
Tb5' O32 2.265(10) . ?
Tb5' O33 2.282(12) . ?
Tb5' N10 2.698(10) . ?
Tb5' N14 2.652(15) . ?
Tb6 O5 2.424(6) . ?
Tb6 O6 2.322(7) . ?
Tb6 O13 2.357(6) . ?
Tb6 O14 2.537(7) . ?
Tb6 O15 2.291(6) 2_655 ?
Tb6 O18 2.303(7) . ?
Tb6 O21 2.366(7) . ?
Tb6 N5 2.451(9) . ?
O1 C1 1.445(12) . ?
O1 C2 1.380(13) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8505 . ?
O2 C7 1.308(12) . ?
O3 C9 1.271(12) . ?
O3W H3W 0.8501 . ?
O3W O2W 1.42(2) 4_545 ?
O3W H2WA 0.70(2) 4_545 ?
O4 N3 1.342(10) . ?
O5 C15 1.329(12) . ?
O6 C22 1.334(11) . ?
O7 C21 1.375(13) . ?
O7 C23 1.417(13) . ?
O8 C24 1.410(15) . ?
O8 C25 1.349(14) . ?
O9 C30 1.318(12) . ?
O10 C32 1.273(13) . ?
O11 N8 1.319(11) . ?
O12 C38 1.296(12) . ?
O13 C45 1.329(12) . ?
O14 C44 1.381(12) . ?
O14 C46 1.436(12) . ?
O15 H15 0.8501 . ?
O16 H16 0.8507 . ?
O17 H17 0.8506 . ?
O19 H19A 0.8401 . ?
O19 C57 1.395(10) . ?
O20 H20 0.8400 . ?
O20 C56 1.4725 . ?
O21 H21 0.8507 . ?
O21 C49 1.418(16) . ?
O22 C55 1.127(7) . ?
O23 N11 1.266(13) . ?
O24 N11 1.270(13) . ?
O25 N11 1.242(13) . ?
O26 N12 1.240(15) . ?
O27 N12 1.343(19) . ?
O28 N12 1.188(16) . ?
O29 N13 1.3057 . ?
O30 N13 1.3199 . ?
O30' N13 1.4385 . ?
O31 N13 1.2855 . ?
O32 N14 1.265(15) . ?
O33 N14 1.252(15) . ?
O34 N14 1.224(17) . ?
N1 N2 1.42(3) . ?
N1 C8 1.41(2) . ?
N1' N2' 1.42(3) . ?
N1' C8 1.26(2) . ?
N2 C9 1.32(2) . ?
N2' C9 1.36(2) . ?
N3 C10 1.362(13) . ?
N3 C14 1.361(12) . ?
N4 N5 1.411(12) . ?
N4 C15 1.279(12) . ?
N5 C16 1.280(14) . ?
N6 N7 1.413(12) . ?
N6 C31 1.276(15) . ?
N7 C32 1.297(15) . ?
N8 C33 1.384(13) . ?
N8 C37 1.346(13) . ?
N9 N10 1.402(11) . ?
N9 C38 1.303(14) . ?
N10 C39 1.263(14) . ?
C1 H1A 0.9799 . ?
C1 H1B 0.9801 . ?
C1 H1C 0.9799 . ?
C2 C3 1.372(15) . ?
C2 C7 1.427(13) . ?
C3 H3 0.9504 . ?
C3 C4 1.383(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.365(17) . ?
C5 H5 0.9499 . ?
C5 C6 1.404(16) . ?
C6 C7 1.401(15) . ?
C6 C8 1.433(16) . ?
C8 H8 0.9500 . ?
C9 C10 1.503(15) . ?
C10 C11 1.383(17) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(18) . ?
C12 H12 0.9499 . ?
C12 C13 1.366(17) . ?
C13 H13 0.9502 . ?
C13 C14 1.361(14) . ?
C14 C15 1.476(14) . ?
C16 H16A 0.9499 . ?
C16 C17 1.443(15) . ?
C17 C18 1.424(15) . ?
C17 C22 1.409(15) . ?
C18 H18 0.9499 . ?
C18 C19 1.382(17) . ?
C19 H19 0.9503 . ?
C19 C20 1.393(17) . ?
C20 C21 1.385(15) . ?
C21 C22 1.418(15) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9801 . ?
C24 H24A 0.9801 . ?
C24 H24B 0.9801 . ?
C24 H24C 0.9802 . ?
C25 C26 1.385(15) . ?
C25 C30 1.430(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.414(19) . ?
C27 H27 0.9498 . ?
C27 C28 1.37(2) . ?
C28 H28 0.9499 . ?
C28 C29 1.402(16) . ?
C29 C30 1.417(15) . ?
C29 C31 1.435(17) . ?
C31 H31 0.9500 . ?
C32 C33 1.505(15) . ?
C33 C34 1.365(15) . ?
C34 H34 0.9500 . ?
C34 C35 1.369(17) . ?
C35 H35 0.9498 . ?
C35 C36 1.389(16) . ?
C36 H36 0.9609 . ?
C36 C37 1.392(14) . ?
C37 C38 1.499(13) . ?
C39 H39 0.9497 . ?
C39 C40 1.455(15) . ?
C40 C41 1.409(15) . ?
C40 C45 1.405(14) . ?
C41 H41 0.9500 . ?
C41 C42 1.378(15) . ?
C42 H42 0.9500 . ?
C42 C43 1.398(16) . ?
C43 H43 0.9501 . ?
C43 C44 1.372(15) . ?
C44 C45 1.410(14) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9802 . ?
C46 H46C 0.9798 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C55 H55A 0.9802 . ?
C55 H55B 0.9799 . ?
C55 H55C 0.9799 . ?
C56 H56A 0.9799 . ?
C56 H56B 0.9799 . ?
C56 H56C 0.9801 . ?
C57 H57A 0.9799 . ?
C57 H57B 0.9801 . ?
C57 H57C 0.9800 . ?
O2W H2WA 0.8498 . ?
O2W H2WB 0.8500 . ?
O35 H35A 0.8503 . ?
O35 C51 1.35(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9804 . ?
C51 H51C 0.9799 . ?

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
Tb2 Tb1 Tb6 62.172(13) . 2_655 ?
O1 Tb1 Tb2 103.40(17) . . ?
O1 Tb1 Tb6 100.90(18) . 2_655 ?
O1 Tb1 N11 71.2(3) . . ?
O2 Tb1 Tb2 40.36(15) . . ?
O2 Tb1 Tb6 72.29(16) . 2_655 ?
O2 Tb1 O1 63.0(2) . . ?
O2 Tb1 O10 63.3(2) . . ?
O2 Tb1 O24 86.2(3) . . ?
O2 Tb1 N6 125.2(3) . . ?
O2 Tb1 N11 109.3(3) . . ?
O6 Tb1 Tb2 91.41(15) 2_655 . ?
O6 Tb1 Tb6 36.29(15) 2_655 2_655 ?
O6 Tb1 O1 73.2(2) 2_655 . ?
O6 Tb1 O2 80.0(2) 2_655 . ?
O6 Tb1 O10 131.7(2) 2_655 . ?
O6 Tb1 O23 113.4(2) 2_655 . ?
O6 Tb1 O24 141.8(3) 2_655 . ?
O6 Tb1 N6 145.9(3) 2_655 . ?
O6 Tb1 N11 132.7(3) 2_655 . ?
O9 Tb1 Tb2 115.59(17) . . ?
O9 Tb1 Tb6 75.68(17) . 2_655 ?
O9 Tb1 O1 131.9(2) . . ?
O9 Tb1 O2 147.1(2) . . ?
O9 Tb1 O6 78.7(2) . 2_655 ?
O9 Tb1 O10 116.0(3) . . ?
O9 Tb1 O15 78.8(2) . . ?
O9 Tb1 O23 83.4(3) . . ?
O9 Tb1 O24 125.4(3) . . ?
O9 Tb1 N6 68.1(3) . . ?
O9 Tb1 N11 103.6(3) . . ?
O10 Tb1 Tb2 40.31(16) . . ?
O10 Tb1 Tb6 99.70(15) . 2_655 ?
O10 Tb1 O1 111.9(2) . . ?
O10 Tb1 O24 68.9(2) . . ?
O10 Tb1 N6 62.2(3) . . ?
O10 Tb1 N11 90.5(3) . . ?
O15 Tb1 Tb2 38.99(16) . . ?
O15 Tb1 Tb6 35.04(16) . 2_655 ?
O15 Tb1 O1 125.2(2) . . ?
O15 Tb1 O2 70.8(2) . . ?
O15 Tb1 O6 71.3(2) . 2_655 ?
O15 Tb1 O10 67.6(2) . . ?
O15 Tb1 O23 160.3(3) . . ?
O15 Tb1 O24 136.3(2) . . ?
O15 Tb1 N6 94.1(3) . . ?
O15 Tb1 N11 155.9(3) . . ?
O23 Tb1 Tb2 151.97(18) . . ?
O23 Tb1 Tb6 145.72(18) . 2_655 ?
O23 Tb1 O1 73.4(3) . . ?
O23 Tb1 O2 128.3(3) . . ?
O23 Tb1 O10 113.9(2) . . ?
O23 Tb1 O24 51.6(3) . . ?
O23 Tb1 N6 71.3(3) . . ?
O23 Tb1 N11 25.8(3) . . ?
O24 Tb1 Tb2 100.83(18) . . ?
O24 Tb1 Tb6 158.5(2) . 2_655 ?
O24 Tb1 O1 68.9(3) . . ?
O24 Tb1 N6 69.1(3) . . ?
O24 Tb1 N11 26.0(3) . . ?
N6 Tb1 Tb2 95.9(2) . . ?
N6 Tb1 Tb6 122.9(2) . 2_655 ?
N6 Tb1 O1 136.2(3) . . ?
N6 Tb1 N11 65.7(3) . . ?
N11 Tb1 Tb2 126.3(2) . . ?
N11 Tb1 Tb6 169.0(2) . 2_655 ?
Tb1 Tb2 Tb6 60.125(13) . 2_655 ?
O2 Tb2 Tb1 41.60(16) . . ?
O2 Tb2 Tb6 71.29(17) . 2_655 ?
O2 Tb2 O3 132.8(2) . . ?
O2 Tb2 O5 78.9(2) . 2_655 ?
O2 Tb2 O11 132.9(2) . . ?
O2 Tb2 O20 90.55(17) . . ?
O2 Tb2 N1' 72.4(4) . . ?
O3 Tb2 Tb1 172.95(16) . . ?
O3 Tb2 Tb6 115.74(15) . 2_655 ?
O3 Tb2 O5 83.4(2) . 2_655 ?
O3 Tb2 O11 83.4(2) . . ?
O3 Tb2 O20 80.45(15) . . ?
O3 Tb2 N1' 62.2(4) . . ?
O5 Tb2 Tb1 90.72(15) 2_655 . ?
O5 Tb2 Tb6 37.60(15) 2_655 2_655 ?
O5 Tb2 O20 145.93(16) 2_655 . ?
O5 Tb2 N1' 82.8(4) 2_655 . ?
O10 Tb2 Tb1 41.77(16) . . ?
O10 Tb2 Tb6 99.09(17) . 2_655 ?
O10 Tb2 O2 65.3(2) . . ?
O10 Tb2 O3 144.0(2) . . ?
O10 Tb2 O5 132.5(2) . 2_655 ?
O10 Tb2 O11 68.5(2) . . ?
O10 Tb2 O20 67.28(18) . . ?
O10 Tb2 N1' 112.5(4) . . ?
O11 Tb2 Tb1 103.64(17) . . ?
O11 Tb2 Tb6 125.58(17) . 2_655 ?
O11 Tb2 O5 143.7(2) . 2_655 ?
O11 Tb2 O20 63.30(17) . . ?
O11 Tb2 N1' 119.6(5) . . ?
O15 Tb2 Tb1 38.32(15) . . ?
O15 Tb2 Tb6 33.76(15) . 2_655 ?
O15 Tb2 O2 71.3(2) . . ?
O15 Tb2 O3 141.2(2) . . ?
O15 Tb2 O5 71.4(2) . 2_655 ?
O15 Tb2 O10 68.3(2) . . ?
O15 Tb2 O11 99.7(2) . . ?
O15 Tb2 O20 135.59(15) . . ?
O15 Tb2 N1' 138.6(4) . . ?
O16 Tb2 Tb1 116.34(14) . . ?
O16 Tb2 Tb6 76.37(15) . 2_655 ?
O16 Tb2 O2 147.4(2) . . ?
O16 Tb2 O3 66.2(2) . . ?
O16 Tb2 O5 78.0(2) . 2_655 ?
O16 Tb2 O10 117.3(2) . . ?
O16 Tb2 O11 65.8(2) . . ?
O16 Tb2 O15 79.8(2) . . ?
O16 Tb2 O20 121.13(15) . . ?
O16 Tb2 N1' 126.5(4) . . ?
O20 Tb2 Tb1 102.679(16) . . ?
O20 Tb2 Tb6 161.031(17) . 2_655 ?
N1 Tb2 Tb1 112.3(5) . . ?
N1 Tb2 Tb6 127.4(5) . 2_655 ?
N1 Tb2 O2 74.6(5) . . ?
N1 Tb2 O3 64.9(5) . . ?
N1 Tb2 O5 97.6(5) . 2_655 ?
N1 Tb2 O10 101.5(5) . . ?
N1 Tb2 O11 107.0(5) . . ?
N1 Tb2 O15 145.5(5) . . ?
N1 Tb2 O16 131.1(5) . . ?
N1 Tb2 O20 48.4(5) . . ?
N1' Tb2 Tb1 113.4(4) . . ?
N1' Tb2 O20 63.1(4) . . ?
Tb4 Tb3 Tb4 103.59(2) 2_655 . ?
Tb4 Tb3 Tb5 96.88(4) . 2_655 ?
Tb4 Tb3 Tb5 58.05(4) . . ?
Tb4 Tb3 Tb5 58.05(4) 2_655 2_655 ?
Tb4 Tb3 Tb5 96.88(4) 2_655 . ?
Tb5 Tb3 Tb5 141.34(7) . 2_655 ?
O3 Tb3 Tb4 163.01(16) 2_655 . ?
O3 Tb3 Tb4 83.32(16) . . ?
O3 Tb3 Tb4 163.01(16) . 2_655 ?
O3 Tb3 Tb4 83.32(15) 2_655 2_655 ?
O3 Tb3 Tb5 106.11(16) 2_655 . ?
O3 Tb3 Tb5 106.11(16) . 2_655 ?
O3 Tb3 Tb5 99.91(16) 2_655 2_655 ?
O3 Tb3 Tb5 99.91(16) . . ?
O3 Tb3 O3 94.5(3) 2_655 . ?
O3 Tb3 O4 77.5(2) 2_655 . ?
O3 Tb3 O4 77.5(2) . 2_655 ?
O3 Tb3 O4 68.3(2) . . ?
O3 Tb3 O4 68.3(2) 2_655 2_655 ?
O3 Tb3 O16 154.6(2) 2_655 . ?
O3 Tb3 O16 154.6(2) . 2_655 ?
O3 Tb3 O16 65.7(2) 2_655 2_655 ?
O3 Tb3 O16 65.7(2) . . ?
O4 Tb3 Tb4 86.09(15) 2_655 2_655 ?
O4 Tb3 Tb4 127.00(15) . 2_655 ?
O4 Tb3 Tb4 127.00(15) 2_655 . ?
O4 Tb3 Tb4 86.10(15) . . ?
O4 Tb3 Tb5 44.94(16) . . ?
O4 Tb3 Tb5 173.44(15) 2_655 . ?
O4 Tb3 Tb5 173.44(15) . 2_655 ?
O4 Tb3 Tb5 44.94(16) 2_655 2_655 ?
O4 Tb3 O4 128.9(3) 2_655 . ?
O4 Tb3 O16 107.1(2) . . ?
O4 Tb3 O16 91.0(2) 2_655 . ?
O4 Tb3 O16 107.1(2) 2_655 2_655 ?
O4 Tb3 O16 91.0(2) . 2_655 ?
O16 Tb3 Tb4 110.88(14) 2_655 . ?
O16 Tb3 Tb4 110.88(14) . 2_655 ?
O16 Tb3 Tb4 36.54(14) 2_655 2_655 ?
O16 Tb3 Tb4 36.54(14) . . ?
O16 Tb3 Tb5 93.39(14) . . ?
O16 Tb3 Tb5 72.64(14) . 2_655 ?
O16 Tb3 Tb5 72.64(14) 2_655 . ?
O16 Tb3 Tb5 93.39(14) 2_655 2_655 ?
O16 Tb3 O16 137.6(3) . 2_655 ?
O17 Tb3 Tb4 83.65(15) . 2_655 ?
O17 Tb3 Tb4 36.17(15) . . ?
O17 Tb3 Tb4 83.65(15) 2_655 . ?
O17 Tb3 Tb4 36.17(15) 2_655 2_655 ?
O17 Tb3 Tb5 111.36(16) 2_655 . ?
O17 Tb3 Tb5 31.20(16) 2_655 2_655 ?
O17 Tb3 Tb5 31.20(16) . . ?
O17 Tb3 Tb5 111.36(16) . 2_655 ?
O17 Tb3 O3 132.1(2) 2_655 . ?
O17 Tb3 O3 132.1(2) . 2_655 ?
O17 Tb3 O3 109.7(2) . . ?
O17 Tb3 O3 109.7(2) 2_655 2_655 ?
O17 Tb3 O4 74.4(2) . . ?
O17 Tb3 O4 74.4(2) 2_655 2_655 ?
O17 Tb3 O4 155.4(2) 2_655 . ?
O17 Tb3 O4 155.4(2) . 2_655 ?
O17 Tb3 O16 76.8(2) . 2_655 ?
O17 Tb3 O16 72.0(2) . . ?
O17 Tb3 O16 76.8(2) 2_655 . ?
O17 Tb3 O16 72.0(2) 2_655 2_655 ?
O17 Tb3 O17 84.2(3) . 2_655 ?
Tb5 Tb4 Tb3 63.03(4) . . ?
Tb5' Tb4 Tb3 69.31(3) . . ?
O1W Tb4 Tb3 148.0(3) . . ?
O1W Tb4 Tb5 97.9(2) . . ?
O1W Tb4 Tb5' 94.3(2) . . ?
O1W Tb4 O11 75.4(3) . . ?
O1W Tb4 O12 72.7(3) . . ?
O1W Tb4 O22 78.4(3) . . ?
O1W Tb4 O26 81.9(3) . . ?
O1W Tb4 O27 66.7(4) . . ?
O11 Tb4 Tb3 82.06(17) . . ?
O11 Tb4 Tb5 98.57(17) . . ?
O11 Tb4 Tb5' 104.15(17) . . ?
O11 Tb4 O27 115.6(4) . . ?
O12 Tb4 Tb3 77.71(17) . . ?
O12 Tb4 Tb5 36.67(15) . . ?
O12 Tb4 Tb5' 39.58(16) . . ?
O12 Tb4 O11 66.9(2) . . ?
O12 Tb4 O26 138.2(3) . . ?
O12 Tb4 O27 136.2(3) . . ?
O16 Tb4 Tb3 37.90(14) . . ?
O16 Tb4 Tb5 99.61(14) . . ?
O16 Tb4 Tb5' 106.46(14) . . ?
O16 Tb4 O1W 138.9(3) . . ?
O16 Tb4 O11 65.4(2) . . ?
O16 Tb4 O12 101.4(2) . . ?
O16 Tb4 O17 72.4(2) . . ?
O16 Tb4 O22 139.9(3) . . ?
O16 Tb4 O26 76.7(2) . . ?
O16 Tb4 O27 119.7(3) . . ?
O16 Tb4 O29 72.98(14) . . ?
O17 Tb4 Tb3 35.16(15) . . ?
O17 Tb4 Tb5 35.95(15) . . ?
O17 Tb4 Tb5' 39.62(15) . . ?
O17 Tb4 O1W 133.7(3) . . ?
O17 Tb4 O11 106.9(2) . . ?
O17 Tb4 O12 66.9(2) . . ?
O17 Tb4 O22 68.8(3) . . ?
O17 Tb4 O26 144.2(3) . . ?
O17 Tb4 O27 137.0(4) . . ?
O22 Tb4 Tb3 104.0(2) . . ?
O22 Tb4 Tb5 51.5(2) . . ?
O22 Tb4 Tb5' 44.0(2) . . ?
O22 Tb4 O11 136.4(3) . . ?
O22 Tb4 O12 72.3(3) . . ?
O22 Tb4 O26 134.5(3) . . ?
O22 Tb4 O27 84.1(4) . . ?
O26 Tb4 Tb3 114.1(2) . . ?
O26 Tb4 Tb5 173.4(2) . . ?
O26 Tb4 Tb5' 176.1(2) . . ?
O26 Tb4 O11 75.0(3) . . ?
O26 Tb4 O27 50.4(4) . . ?
O27 Tb4 Tb3 145.0(3) . . ?
O27 Tb4 Tb5 135.5(3) . . ?
O27 Tb4 Tb5' 128.0(3) . . ?
O29 Tb4 Tb3 74.178(13) . . ?
O29 Tb4 Tb5 103.06(4) . . ?
O29 Tb4 Tb5' 101.77(5) . . ?
O29 Tb4 O1W 137.5(3) . . ?
O29 Tb4 O11 135.55(17) . . ?
O29 Tb4 O12 139.08(15) . . ?
O29 Tb4 O17 73.01(15) . . ?
O29 Tb4 O22 86.3(2) . . ?
O29 Tb4 O26 81.2(2) . . ?
O29 Tb4 O27 72.4(3) . . ?
Tb4 Tb5 Tb3 58.92(4) . . ?
Tb6 Tb5 Tb3 94.72(6) . . ?
Tb6 Tb5 Tb4 144.96(8) . . ?
O4 Tb5 Tb3 36.40(13) . . ?
O4 Tb5 Tb4 81.05(14) . . ?
O4 Tb5 Tb6 90.14(14) . . ?
O12 Tb5 Tb3 74.74(18) . . ?
O12 Tb5 Tb4 37.35(17) . . ?
O12 Tb5 Tb6 163.8(2) . . ?
O12 Tb5 O4 74.0(2) . . ?
O12 Tb5 O32 77.9(3) . . ?
O12 Tb5 O33 115.5(3) . . ?
O12 Tb5 N10 65.6(3) . . ?
O13 Tb5 Tb3 123.1(2) . . ?
O13 Tb5 Tb4 176.7(2) . . ?
O13 Tb5 Tb6 38.28(17) . . ?
O13 Tb5 O4 99.3(3) . . ?
O13 Tb5 O12 139.6(3) . . ?
O13 Tb5 O17 146.1(3) . . ?
O13 Tb5 O18 73.6(2) . . ?
O13 Tb5 O32 86.0(3) . . ?
O13 Tb5 O33 76.6(3) . . ?
O13 Tb5 N10 74.1(3) . . ?
O17 Tb5 Tb3 31.16(15) . . ?
O17 Tb5 Tb4 36.94(15) . . ?
O17 Tb5 Tb6 108.79(17) . . ?
O17 Tb5 O4 66.0(2) . . ?
O17 Tb5 O12 68.4(2) . . ?
O17 Tb5 O32 124.8(3) . . ?
O17 Tb5 O33 112.0(3) . . ?
O17 Tb5 N10 126.0(3) . . ?
O18 Tb5 Tb3 78.98(18) . . ?
O18 Tb5 Tb4 109.64(19) . . ?
O18 Tb5 Tb6 37.59(17) . . ?
O18 Tb5 O4 96.9(2) . . ?
O18 Tb5 O12 146.0(3) . . ?
O18 Tb5 O17 78.0(2) . . ?
O18 Tb5 O32 120.2(3) . . ?
O18 Tb5 O33 72.6(3) . . ?
O18 Tb5 N10 145.0(3) . . ?
O32 Tb5 Tb3 150.1(2) . . ?
O32 Tb5 Tb4 91.8(2) . . ?
O32 Tb5 Tb6 114.5(2) . . ?
O32 Tb5 O4 142.3(3) . . ?
O32 Tb5 O33 47.9(3) . . ?
O33 Tb5 Tb3 138.7(3) . . ?
O33 Tb5 Tb4 103.6(2) . . ?
O33 Tb5 Tb6 80.6(2) . . ?
O33 Tb5 O4 169.4(3) . . ?
N10 Tb5 Tb3 108.3(2) . . ?
N10 Tb5 Tb4 102.9(2) . . ?
N10 Tb5 Tb6 107.5(2) . . ?
N10 Tb5 O4 75.4(3) . . ?
N10 Tb5 O32 70.2(3) . . ?
N10 Tb5 O33 112.2(3) . . ?
Tb4 Tb5' Tb6 141.57(8) . . ?
O12 Tb5' Tb4 40.19(18) . . ?
O12 Tb5' Tb6 144.4(2) . . ?
O12 Tb5' O13 126.7(3) . . ?
O12 Tb5' O17 67.7(2) . . ?
O12 Tb5' O22 70.1(3) . . ?
O12 Tb5' N10 61.6(3) . . ?
O12 Tb5' N14 108.5(3) . . ?
O13 Tb5' Tb4 160.9(2) . . ?
O13 Tb5' Tb6 35.42(15) . . ?
O13 Tb5' O22 158.3(3) . . ?
O13 Tb5' N10 66.3(2) . . ?
O13 Tb5' N14 87.0(3) . . ?
O17 Tb5' Tb4 40.00(15) . . ?
O17 Tb5' Tb6 101.61(16) . . ?
O17 Tb5' O13 129.6(2) . . ?
O17 Tb5' O22 66.6(3) . . ?
O17 Tb5' N10 114.4(3) . . ?
O17 Tb5' N14 138.7(3) . . ?
O18 Tb5' Tb4 112.88(19) . . ?
O18 Tb5' Tb6 33.45(17) . . ?
O18 Tb5' O12 141.4(3) . . ?
O18 Tb5' O13 68.7(2) . . ?
O18 Tb5' O17 76.2(2) . . ?
O18 Tb5' O22 107.7(3) . . ?
O18 Tb5' N10 127.4(3) . . ?
O18 Tb5' N14 107.4(3) . . ?
O22 Tb5' Tb4 40.74(18) . . ?
O22 Tb5' Tb6 138.9(2) . . ?
O22 Tb5' N10 124.1(3) . . ?
O22 Tb5' N14 73.5(3) . . ?
O32 Tb5' Tb4 101.4(3) . . ?
O32 Tb5' Tb6 116.5(3) . . ?
O32 Tb5' O12 84.7(3) . . ?
O32 Tb5' O13 88.9(3) . . ?
O32 Tb5' O17 140.9(3) . . ?
O32 Tb5' O18 133.6(3) . . ?
O32 Tb5' O22 78.6(3) . . ?
O32 Tb5' O33 56.3(3) . . ?
O32 Tb5' N10 71.0(3) . . ?
O32 Tb5' N14 28.4(3) . . ?
O33 Tb5' Tb4 118.1(3) . . ?
O33 Tb5' Tb6 80.8(2) . . ?
O33 Tb5' O12 133.4(3) . . ?
O33 Tb5' O13 80.9(3) . . ?
O33 Tb5' O17 127.1(3) . . ?
O33 Tb5' O18 79.6(3) . . ?
O33 Tb5' O22 77.4(3) . . ?
O33 Tb5' N10 117.7(4) . . ?
O33 Tb5' N14 28.1(3) . . ?
N10 Tb5' Tb4 101.6(2) . . ?
N10 Tb5' Tb6 96.9(2) . . ?
N14 Tb5' Tb4 109.6(3) . . ?
N14 Tb5' Tb6 101.4(3) . . ?
N14 Tb5' N10 96.2(4) . . ?
Tb1 Tb6 Tb2 57.700(12) 2_655 2_655 ?
Tb1 Tb6 Tb5' 148.34(5) 2_655 . ?
Tb2 Tb6 Tb5' 94.51(4) 2_655 . ?
Tb5 Tb6 Tb1 146.09(5) . 2_655 ?
Tb5 Tb6 Tb2 89.96(4) . 2_655 ?
O5 Tb6 Tb1 88.60(15) . 2_655 ?
O5 Tb6 Tb2 37.74(15) . 2_655 ?
O5 Tb6 Tb5 67.05(16) . . ?
O5 Tb6 Tb5' 73.74(16) . . ?
O5 Tb6 O14 132.1(2) . . ?
O5 Tb6 N5 63.6(2) . . ?
O6 Tb6 Tb1 37.57(16) . 2_655 ?
O6 Tb6 Tb2 88.34(16) . 2_655 ?
O6 Tb6 Tb5 167.59(17) . . ?
O6 Tb6 Tb5' 172.56(17) . . ?
O6 Tb6 O5 104.9(2) . . ?
O6 Tb6 O13 136.5(2) . . ?
O6 Tb6 O14 84.6(2) . . ?
O6 Tb6 O21 78.4(3) . . ?
O6 Tb6 N5 69.7(3) . . ?
O13 Tb6 Tb1 163.8(2) . 2_655 ?
O13 Tb6 Tb2 113.82(18) . 2_655 ?
O13 Tb6 Tb5 35.03(17) . . ?
O13 Tb6 Tb5' 36.26(18) . . ?
O13 Tb6 O5 78.9(2) . . ?
O13 Tb6 O14 64.2(2) . . ?
O13 Tb6 O21 119.2(3) . . ?
O13 Tb6 N5 74.2(3) . . ?
O14 Tb6 Tb1 119.87(16) . 2_655 ?
O14 Tb6 Tb2 164.81(19) . 2_655 ?
O14 Tb6 Tb5 94.02(16) . . ?
O14 Tb6 Tb5' 90.96(17) . . ?
O15 Tb6 Tb1 35.83(15) 2_655 2_655 ?
O15 Tb6 Tb2 35.09(16) 2_655 2_655 ?
O15 Tb6 Tb5 111.39(16) 2_655 . ?
O15 Tb6 Tb5' 112.65(16) 2_655 . ?
O15 Tb6 O5 72.8(2) 2_655 . ?
O15 Tb6 O6 73.4(2) 2_655 . ?
O15 Tb6 O13 144.1(2) 2_655 . ?
O15 Tb6 O14 151.2(2) 2_655 . ?
O15 Tb6 O18 82.9(2) 2_655 . ?
O15 Tb6 O21 80.5(2) 2_655 . ?
O15 Tb6 N5 110.8(3) 2_655 . ?
O18 Tb6 Tb1 117.74(16) . 2_655 ?
O18 Tb6 Tb2 78.83(17) . 2_655 ?
O18 Tb6 Tb5 37.33(16) . . ?
O18 Tb6 Tb5' 34.12(16) . . ?
O18 Tb6 O5 79.0(2) . . ?
O18 Tb6 O6 153.3(2) . . ?
O18 Tb6 O13 70.2(2) . . ?
O18 Tb6 O14 112.8(2) . . ?
O18 Tb6 O21 85.7(2) . . ?
O18 Tb6 N5 132.2(3) . . ?
O21 Tb6 Tb1 76.41(18) . 2_655 ?
O21 Tb6 Tb2 114.69(18) . 2_655 ?
O21 Tb6 Tb5 113.33(19) . . ?
O21 Tb6 Tb5' 106.44(19) . . ?
O21 Tb6 O5 150.5(2) . . ?
O21 Tb6 O14 77.1(2) . . ?
O21 Tb6 N5 140.4(3) . . ?
N5 Tb6 Tb1 91.1(2) . 2_655 ?
N5 Tb6 Tb2 87.7(2) . 2_655 ?
N5 Tb6 Tb5 98.0(2) . . ?
N5 Tb6 Tb5' 103.6(2) . . ?
N5 Tb6 O14 77.2(3) . . ?
C1 O1 Tb1 123.7(7) . . ?
C2 O1 Tb1 116.7(6) . . ?
C2 O1 C1 116.2(9) . . ?
Tb4 O1W H1WA 107.8 . . ?
Tb4 O1W H1WB 119.4 . . ?
H1WA O1W H1WB 107.5 . . ?
Tb2 O2 Tb1 98.0(2) . . ?
C7 O2 Tb1 121.2(6) . . ?
C7 O2 Tb2 136.7(6) . . ?
Tb3 O3 Tb2 112.9(2) . . ?
C9 O3 Tb2 115.8(6) . . ?
C9 O3 Tb3 131.2(6) . . ?
H3W O3W H2WA 122.0 . 4_545 ?
O2W O3W H3W 95.7 4_545 . ?
O2W O3W H2WA 26.9(14) 4_545 4_545 ?
Tb3 O4 Tb5 98.7(2) . . ?
N3 O4 Tb3 119.0(5) . . ?
N3 O4 Tb5 140.4(5) . . ?
Tb6 O5 Tb2 104.7(2) . 2_655 ?
C15 O5 Tb2 131.3(6) . 2_655 ?
C15 O5 Tb6 113.2(6) . . ?
Tb6 O6 Tb1 106.1(2) . 2_655 ?
C22 O6 Tb1 129.5(6) . 2_655 ?
C22 O6 Tb6 124.2(6) . . ?
C21 O7 C23 116.3(9) . . ?
C25 O8 C24 116.6(10) . . ?
C30 O9 Tb1 127.8(7) . . ?
Tb2 O10 Tb1 97.9(2) . . ?
C32 O10 Tb1 118.6(7) . . ?
C32 O10 Tb2 131.6(6) . . ?
Tb2 O11 Tb4 110.4(3) . . ?
N8 O11 Tb2 128.0(6) . . ?
N8 O11 Tb4 120.8(6) . . ?
Tb5 O12 Tb4 106.0(3) . . ?
Tb5' O12 Tb4 100.2(3) . . ?
C38 O12 Tb4 135.3(6) . . ?
C38 O12 Tb5 117.8(6) . . ?
C38 O12 Tb5' 124.5(6) . . ?
Tb5 O13 Tb6 106.7(3) . . ?
Tb6 O13 Tb5' 108.3(3) . . ?
C45 O13 Tb5 135.6(6) . . ?
C45 O13 Tb5' 131.8(6) . . ?
C45 O13 Tb6 117.6(6) . . ?
C44 O14 Tb6 111.9(6) . . ?
C44 O14 C46 117.6(8) . . ?
C46 O14 Tb6 128.3(6) . . ?
Tb1 O15 Tb2 102.7(3) . . ?
Tb1 O15 H15 111.2 . . ?
Tb2 O15 H15 111.0 . . ?
Tb6 O15 Tb1 109.1(3) 2_655 . ?
Tb6 O15 Tb2 111.1(3) 2_655 . ?
Tb6 O15 H15 111.3 2_655 . ?
Tb2 O16 Tb3 112.5(2) . . ?
Tb2 O16 Tb4 115.1(2) . . ?
Tb2 O16 H16 108.1 . . ?
Tb3 O16 H16 107.8 . . ?
Tb4 O16 Tb3 105.6(2) . . ?
Tb4 O16 H16 107.4 . . ?
Tb3 O17 Tb4 108.7(2) . . ?
Tb3 O17 Tb5 117.6(3) . . ?
Tb3 O17 Tb5' 130.1(3) . . ?
Tb3 O17 H17 106.5 . . ?
Tb4 O17 H17 106.4 . . ?
Tb5 O17 Tb4 107.1(2) . . ?
Tb5 O17 H17 110.0 . . ?
Tb5' O17 Tb4 100.4(2) . . ?
Tb5' O17 H17 102.9 . . ?
Tb5 O18 Tb6 105.1(3) . . ?
Tb6 O18 Tb5' 112.4(3) . . ?
C57 O19 H19A 107.6 . . ?
Tb2 O20 H20 120.6 . . ?
C56 O20 Tb2 129.939(10) . . ?
C56 O20 H20 109.5 . . ?
Tb6 O21 H21 115.2 . . ?
C49 O21 Tb6 130.8(7) . . ?
C49 O21 H21 114.0 . . ?
Tb4 O22 Tb5' 95.3(3) . . ?
C55 O22 Tb4 138.0(8) . . ?
C55 O22 Tb5' 126.7(7) . . ?
N11 O23 Tb1 96.6(6) . . ?
N11 O24 Tb1 93.5(6) . . ?
N12 O26 Tb4 104.2(9) . . ?
N12 O27 Tb4 93.7(8) . . ?
N13 O29 Tb4 135.294(11) . . ?
N14 O32 Tb5 99.6(8) . . ?
N14 O32 Tb5' 93.0(8) . . ?
N14 O33 Tb5 95.4(9) . . ?
N14 O33 Tb5' 92.6(9) . . ?
N2 N1 Tb2 115.9(13) . . ?
C8 N1 Tb2 130.5(13) . . ?
C8 N1 N2 111.8(17) . . ?
N2' N1' Tb2 118.2(12) . . ?
C8 N1' Tb2 127.6(14) . . ?
C8 N1' N2' 108.7(16) . . ?
C9 N2 N1 109.8(16) . . ?
C9 N2' N1' 108.4(14) . . ?
O4 N3 C10 120.7(8) . . ?
O4 N3 C14 119.0(8) . . ?
C14 N3 C10 120.3(9) . . ?
C15 N4 N5 110.2(8) . . ?
N4 N5 Tb6 116.5(6) . . ?
C16 N5 Tb6 128.5(7) . . ?
C16 N5 N4 114.6(9) . . ?
N7 N6 Tb1 120.3(7) . . ?
C31 N6 Tb1 125.5(7) . . ?
C31 N6 N7 113.9(9) . . ?
C32 N7 N6 109.3(9) . . ?
O11 N8 C33 119.2(8) . . ?
O11 N8 C37 120.1(8) . . ?
C37 N8 C33 120.6(9) . . ?
C38 N9 N10 111.8(9) . . ?
N9 N10 Tb5 117.2(6) . . ?
N9 N10 Tb5' 115.3(6) . . ?
C39 N10 Tb5 129.8(7) . . ?
C39 N10 Tb5' 129.2(8) . . ?
C39 N10 N9 112.6(9) . . ?
O23 N11 Tb1 57.6(5) . . ?
O23 N11 O24 117.5(9) . . ?
O24 N11 Tb1 60.5(5) . . ?
O25 N11 Tb1 174.7(11) . . ?
O25 N11 O23 122.0(10) . . ?
O25 N11 O24 120.5(11) . . ?
O26 N12 O27 111.7(13) . . ?
O28 N12 O26 123.4(17) . . ?
O28 N12 O27 124.9(15) . . ?
O29 N13 O30 119.0 . . ?
O29 N13 O30' 109.2 . . ?
O31 N13 O29 116.9 . . ?
O31 N13 O30 116.1 . . ?
O31 N13 O30' 121.1 . . ?
O32 N14 Tb5' 58.5(7) . . ?
O33 N14 Tb5' 59.3(8) . . ?
O33 N14 O32 117.0(14) . . ?
O34 N14 Tb5' 170.3(11) . . ?
O34 N14 O32 120.4(12) . . ?
O34 N14 O33 122.6(14) . . ?
O1 C1 H1A 109.8 . . ?
O1 C1 H1B 109.2 . . ?
O1 C1 H1C 109.4 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C7 114.3(9) . . ?
C3 C2 O1 123.6(9) . . ?
C3 C2 C7 122.1(10) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.9(10) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.4(10) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.3(11) . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C8 114.9(11) . . ?
C7 C6 C5 120.2(10) . . ?
C7 C6 C8 124.6(10) . . ?
O2 C7 C2 119.7(9) . . ?
O2 C7 C6 124.2(9) . . ?
C6 C7 C2 116.1(9) . . ?
N1 C8 C6 125.4(13) . . ?
N1 C8 H8 117.3 . . ?
N1' C8 C6 127.1(14) . . ?
C6 C8 H8 117.3 . . ?
O3 C9 N2 123.5(12) . . ?
O3 C9 N2' 121.5(12) . . ?
O3 C9 C10 121.2(9) . . ?
N2 C9 C10 113.0(11) . . ?
N2' C9 C10 112.1(11) . . ?
N3 C10 C9 122.3(10) . . ?
N3 C10 C11 118.8(10) . . ?
C11 C10 C9 118.8(10) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.5(12) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 121.2 . . ?
C13 C12 C11 117.6(11) . . ?
C13 C12 H12 121.2 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.4(11) . . ?
C14 C13 H13 119.3 . . ?
N3 C14 C13 120.2(10) . . ?
N3 C14 C15 121.1(8) . . ?
C13 C14 C15 118.7(9) . . ?
O5 C15 C14 119.6(8) . . ?
N4 C15 O5 126.5(9) . . ?
N4 C15 C14 113.7(9) . . ?
N5 C16 H16A 118.3 . . ?
N5 C16 C17 123.3(10) . . ?
C17 C16 H16A 118.5 . . ?
C18 C17 C16 118.4(10) . . ?
C22 C17 C16 121.1(9) . . ?
C22 C17 C18 120.4(10) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(11) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 120.7(10) . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 119.0(11) . . ?
O7 C21 C20 124.8(10) . . ?
O7 C21 C22 112.5(9) . . ?
C20 C21 C22 122.7(10) . . ?
O6 C22 C17 123.9(9) . . ?
O6 C22 C21 119.3(9) . . ?
C17 C22 C21 116.8(9) . . ?
O7 C23 H23A 109.4 . . ?
O7 C23 H23B 109.4 . . ?
O7 C23 H23C 109.6 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O8 C24 H24A 109.5 . . ?
O8 C24 H24B 109.4 . . ?
O8 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O8 C25 C26 124.6(11) . . ?
O8 C25 C30 114.2(9) . . ?
C26 C25 C30 121.2(11) . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.2(12) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 120.7(11) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.8(12) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C30 120.2(12) . . ?
C28 C29 C31 119.8(11) . . ?
C30 C29 C31 119.9(10) . . ?
O9 C30 C25 119.6(9) . . ?
O9 C30 C29 122.8(10) . . ?
C29 C30 C25 117.5(10) . . ?
N6 C31 C29 126.1(10) . . ?
N6 C31 H31 116.8 . . ?
C29 C31 H31 117.1 . . ?
O10 C32 N7 128.8(10) . . ?
O10 C32 C33 119.6(11) . . ?
N7 C32 C33 111.6(10) . . ?
N8 C33 C32 115.9(9) . . ?
C34 C33 N8 119.5(10) . . ?
C34 C33 C32 124.6(10) . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 121.2(11) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 H35 120.7 . . ?
C34 C35 C36 118.9(11) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 119.8(10) . . ?
C37 C36 H36 120.4 . . ?
N8 C37 C36 120.0(9) . . ?
N8 C37 C38 119.6(9) . . ?
C36 C37 C38 120.1(9) . . ?
O12 C38 N9 126.4(9) . . ?
O12 C38 C37 119.4(10) . . ?
N9 C38 C37 114.0(9) . . ?
N10 C39 H39 116.7 . . ?
N10 C39 C40 126.3(10) . . ?
C40 C39 H39 117.0 . . ?
C41 C40 C39 118.1(10) . . ?
C45 C40 C39 123.0(9) . . ?
C45 C40 C41 118.9(10) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 121.0(10) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 119.9(10) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 120.0(10) . . ?
C44 C43 H43 119.8 . . ?
O14 C44 C45 113.9(9) . . ?
C43 C44 O14 125.0(10) . . ?
C43 C44 C45 121.1(10) . . ?
O13 C45 C40 122.4(9) . . ?
O13 C45 C44 118.5(9) . . ?
C40 C45 C44 119.0(9) . . ?
O14 C46 H46A 109.4 . . ?
O14 C46 H46B 109.4 . . ?
O14 C46 H46C 109.5 . . ?
H46A C46 H46B 109.4 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O21 C49 H49A 109.5 . . ?
O21 C49 H49B 109.5 . . ?
O21 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O22 C55 H55A 109.7 . . ?
O22 C55 H55B 109.8 . . ?
O22 C55 H55C 108.9 . . ?
H55A C55 H55B 109.4 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O20 C56 H56A 109.8 . . ?
O20 C56 H56B 109.3 . . ?
O20 C56 H56C 109.4 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O19 C57 H57A 106.6 . . ?
O19 C57 H57B 108.4 . . ?
O19 C57 H57C 113.3 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O3W O2W H2WA 22.0 4 . ?
O3W O2W H2WB 119.1 4 . ?
H2WA O2W H2WB 109.4 . . ?
C51 O35 H35A 105.4 . . ?
O35 C51 H51A 109.5 . . ?
O35 C51 H51B 109.4 . . ?
O35 C51 H51C 109.4 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?


# start Validation Reply Form

_vrf_PLAT420_ALERT_2_B           
;
PROBLEM:
D-H Without Acceptor      O2W      --H2WA      .     Please Check 
D-H Without Acceptor      O2W      --H2WB      .     Please Check 
RESPONSE: 
They are caused by the disorder of water molecules.
;

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

data_3-Dy11
_database_code_depnum_ccdc_archive 'CCDC 1517003'
_audit_update_record             
;
2017-12-12 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;
_audit_creation_date             2017-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C97 H94 Dy11 N28 O67, H O, 4(C H4 O)'
_chemical_formula_sum            'C101 H110.99 Dy11 N28 O72'
_chemical_formula_weight         4656.67
_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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   31.3535(12)
_cell_length_b                   12.8876(5)
_cell_length_c                   33.2676(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.675(3)
_cell_angle_gamma                90
_cell_volume                     13397.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34026
_cell_measurement_temperature    120.15
_cell_measurement_theta_max      28.555
_cell_measurement_theta_min      2.9169
_shelx_estimated_absorpt_T_max   0.638
_shelx_estimated_absorpt_T_min   0.578
_exptl_absorpt_coefficient_mu    6.166
_exptl_absorpt_correction_T_max  0.638
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8860
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            65503
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.950
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       ?
_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                11649
_reflns_number_total             13130
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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         1.900
_refine_diff_density_min         -2.389
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     989
_refine_ls_number_reflns         13130
_refine_ls_number_restraints     101
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.216
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²+405.5377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1117
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H19A of O19, H35A of O35, H17 of O17, H16 of O16, H20 of
  O20, H15 of O15, H21 of O21, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H20' of O20', H2W of O2W
2. Restrained distances
 O20-C56
 1.4 with sigma of 0.01
 O22-C55
 1.1 with sigma of 0.01
 Dy2-O20
 2.6 with sigma of 0.01
 O19-C57
 1.4 with sigma of 0.01
 N13-O30 = N13-O29 = N13-O31 = N13-O30'
 1.2 with sigma of 0.02
 O30-O29 = O30-O31 = O29-O31
 2.4 with sigma of 0.02
 O30'-O29 = O30'-O31
 2.4 with sigma of 0.02
3. Rigid bond restraints
 Dy2, O20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O22, C55
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O30, N13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O20, C56
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Dy4 \\sim O22 \\sim C55: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.01
Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(C57)
\\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(O2W) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O29) \\sim Ueq, Uanis(O30) \\sim Ueq, Uanis(O31) \\sim Ueq, Uanis(O20)
\\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(N13) \\sim Ueq,
Uanis(O30') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: Dy5(0.5) Dy5'(0.5) O20(0.5) H20(0.5) O30(0.5) O30'(0.5) N2(0.5)
 N2'(0.5) C56(0.5) H56A(0.5) H56B(0.5) H56C(0.5) O2W(0.5) H2W(0.5) O19(0.5)
 H19A(0.5) C57(0.5) H57A(0.5) H57B(0.5) H57C(0.5) O20'(0.5) H20'(0.5) C56'(0.5)
 H56D(0.5) H56E(0.5) H56F(0.5)
6.a Everything fixed:
 O31, O2W, O19
6.b Riding coordinates:
 O1W(H1WA,H1WB), O15(H15), O16(H16), O17(H17), O20(H20), O21(H21), C1(H1A,H1B,
 H1C), C3(H3), C4(H4), C5(H5), C8(H8), C11(H11), C13(H13), C16(H16A), C18(H18),
 C19(H19), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26), C31(H31),
 C34(H34), C35(H35), C36(H36), C39(H39), C41(H41), C42(H42), C43(H43), C46(H46A,
 H46B,H46C), C49(H49A,H49B,H49C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C),
 O2W(H2W), O19(H19A), C57(H57A,H57B,H57C), O35(H35A), C51(H51A,H51B,H51C)
6.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C27(H27), C28(H28)
6.d Idealised Me refined as rotating group:
 C56'(H56D,H56E,H56F)
6.e Idealised tetrahedral OH refined as rotating group:
 O20'(H20')
;
_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
Dy1 Dy 0.33062(2) 0.76986(3) 0.38925(2) 0.02406(10) Uani 1 1 d . . . . .
Dy2 Dy 0.39820(2) 0.84409(3) 0.30957(2) 0.02341(10) Uani 1 1 d D U . . .
Dy3 Dy 0.500000 0.78170(4) 0.250000 0.01592(11) Uani 1 2 d S T P A .
Dy4 Dy 0.40411(2) 0.59903(3) 0.23771(2) 0.02137(10) Uani 1 1 d . U . . .
Dy5 Dy 0.45303(7) 0.68128(13) 0.14279(7) 0.0266(4) Uani 0.5 1 d . . . A 1
Dy5' Dy 0.44749(7) 0.64364(12) 0.14100(7) 0.0204(3) Uani 0.5 1 d . . . A 2
Dy6 Dy 0.55215(2) 0.71239(3) 0.09487(2) 0.02198(10) Uani 1 1 d . . . . .
O1 O 0.3260(2) 0.9369(5) 0.4316(2) 0.0343(16) Uani 1 1 d . . . . .
O1W O 0.3328(2) 0.5681(7) 0.2089(2) 0.053(2) Uani 1 1 d . . . . .
H1WA H 0.327500 0.504039 0.211858 0.064 Uiso 1 1 d R . . . .
H1WB H 0.326340 0.583269 0.184318 0.064 Uiso 1 1 d R . . . .
O2 O 0.3693(2) 0.9216(4) 0.36705(18) 0.0252(13) Uani 1 1 d . . . . .
O3 O 0.44749(18) 0.9061(4) 0.26311(17) 0.0209(12) Uani 1 1 d . . . . .
O4 O 0.47058(19) 0.8601(4) 0.18900(17) 0.0215(12) Uani 1 1 d . . . . .
O5 O 0.54001(17) 0.8483(4) 0.14277(16) 0.0194(12) Uani 1 1 d . . . . .
O6 O 0.6095(2) 0.7683(5) 0.06138(17) 0.0256(13) Uani 1 1 d . . . . .
O7 O 0.6697(2) 0.7102(5) 0.0168(2) 0.0348(16) Uani 1 1 d . . . . .
O8 O 0.3492(2) 0.4669(6) 0.4680(2) 0.0393(17) Uani 1 1 d . . . . .
O9 O 0.33360(19) 0.5989(5) 0.40749(19) 0.0269(14) Uani 1 1 d . . . . .
O10 O 0.32454(18) 0.8069(5) 0.31640(19) 0.0304(15) Uani 1 1 d . . . . .
O11 O 0.36588(19) 0.7593(6) 0.25046(18) 0.0321(16) Uani 1 1 d . . . . .
O12 O 0.39319(18) 0.7068(5) 0.17896(18) 0.0260(14) Uani 1 1 d . . . . .
O13 O 0.47764(19) 0.7276(6) 0.08584(17) 0.0307(15) Uani 1 1 d . . . . .
O14 O 0.5186(2) 0.6731(6) 0.02502(19) 0.0337(16) Uani 1 1 d . . . . .
O15 O 0.39073(18) 0.7157(4) 0.35822(17) 0.0210(12) Uani 1 1 d . . . . .
H15 H 0.386592 0.656544 0.347297 0.025 Uiso 1 1 d R . . . .
O16 O 0.44066(17) 0.7133(4) 0.28464(16) 0.0168(11) Uani 1 1 d . . . . .
H16 H 0.451003 0.677434 0.304544 0.020 Uiso 1 1 d R . . A .
O17 O 0.46909(17) 0.6482(4) 0.21075(16) 0.0193(12) Uani 1 1 d . . . . .
H17 H 0.485857 0.596531 0.213920 0.023 Uiso 1 1 d R . . A .
O18 O 0.52124(18) 0.6217(5) 0.14377(17) 0.0246(13) Uani 1 1 d . . . . .
O20 O 0.3467(4) 0.9531(10) 0.2598(4) 0.043(3) Uani 0.5 1 d D U . B 1
H20 H 0.348357 0.950537 0.234685 0.051 Uiso 0.5 1 d R . . B 1
O21 O 0.5838(2) 0.5536(5) 0.07997(19) 0.0283(14) Uani 1 1 d . . . . .
H21 H 0.605479 0.559323 0.066317 0.034 Uiso 1 1 d R . . . .
O22 O 0.4178(3) 0.4957(7) 0.1814(3) 0.074(3) Uani 1 1 d D U . C 1
O23 O 0.2619(2) 0.7660(6) 0.4195(2) 0.0385(17) Uani 1 1 d . . . . .
O24 O 0.2635(2) 0.8707(6) 0.3689(2) 0.0417(18) Uani 1 1 d . . . . .
O25 O 0.2031(3) 0.8391(9) 0.3947(3) 0.073(3) Uani 1 1 d . . . . .
O26 O 0.3700(2) 0.5674(6) 0.2992(2) 0.0443(19) Uani 1 1 d . . . . .
O27 O 0.3717(4) 0.4302(8) 0.2634(3) 0.079(3) Uani 1 1 d . . . . .
O28 O 0.3433(3) 0.4295(8) 0.3225(4) 0.089(4) Uani 1 1 d . . . . .
O29 O 0.4596(2) 0.5031(5) 0.2736(2) 0.0373(16) Uani 1 1 d D U . . .
O30 O 0.4952(7) 0.4093(14) 0.3209(5) 0.091(6) Uani 0.5 1 d D U . D 1
O30' O 0.4542(7) 0.3938(14) 0.3265(4) 0.085(7) Uani 0.5 1 d D U . D 2
O31 O 0.456630 0.332180 0.264490 0.078 Uani 1 1 d D U . . .
O32 O 0.3934(3) 0.5875(7) 0.0977(3) 0.056(2) Uani 1 1 d . . . . .
O33 O 0.4523(3) 0.5042(7) 0.0998(3) 0.067(3) Uani 1 1 d . . . . .
O34 O 0.3955(4) 0.4381(9) 0.0675(4) 0.095(4) Uani 1 1 d . . . . .
N1 N 0.4015(4) 1.0296(8) 0.3000(3) 0.060(3) Uani 1 1 d . U . . .
N2 N 0.4066(6) 1.0532(13) 0.2567(4) 0.025(3) Uani 0.5 1 d . . . E 1
N2' N 0.4294(6) 1.0746(12) 0.2716(5) 0.029(4) Uani 0.5 1 d . . . E 2
N3 N 0.4752(2) 0.9633(5) 0.1846(2) 0.0220(15) Uani 1 1 d . . . . .
N4 N 0.5141(2) 0.9523(6) 0.0890(2) 0.0258(16) Uani 1 1 d . . . . .
N5 N 0.5383(3) 0.8846(6) 0.0666(2) 0.0280(17) Uani 1 1 d . . . . .
N6 N 0.2787(2) 0.6619(7) 0.3451(2) 0.0337(19) Uani 1 1 d . . . . .
N7 N 0.2701(2) 0.6867(7) 0.3042(2) 0.034(2) Uani 1 1 d . . . . .
N8 N 0.3287(2) 0.7814(7) 0.2296(2) 0.036(2) Uani 1 1 d . . . . .
N9 N 0.3695(2) 0.8402(7) 0.1365(2) 0.036(2) Uani 1 1 d . . . . .
N10 N 0.4023(2) 0.8074(7) 0.1132(2) 0.0317(19) Uani 1 1 d . . . . .
N11 N 0.2421(3) 0.8258(8) 0.3944(3) 0.044(2) Uani 1 1 d . . . . .
N12 N 0.3593(4) 0.4737(9) 0.2973(4) 0.064(3) Uani 1 1 d . . . . .
N13 N 0.4624(4) 0.4100(8) 0.2892(3) 0.080(4) Uani 1 1 d D U . . .
N14 N 0.4129(3) 0.5063(10) 0.0877(4) 0.060(3) Uani 1 1 d . . . . .
C1 C 0.3009(4) 0.9473(9) 0.4660(3) 0.047(3) Uani 1 1 d . . . . .
H1A H 0.274228 0.984223 0.457950 0.071 Uiso 1 1 d R . . . .
H1B H 0.317268 0.986313 0.487320 0.071 Uiso 1 1 d R . . . .
H1C H 0.294198 0.878183 0.476050 0.071 Uiso 1 1 d R . . . .
C2 C 0.3359(3) 1.0282(8) 0.4130(3) 0.029(2) Uani 1 1 d . . . . .
C3 C 0.3245(3) 1.1249(8) 0.4257(3) 0.032(2) Uani 1 1 d . . . . .
H3 H 0.309171 1.130825 0.449106 0.038 Uiso 1 1 d R . . . .
C4 C 0.3347(3) 1.2138(8) 0.4054(3) 0.039(2) Uani 1 1 d . . . . .
H4 H 0.326704 1.280321 0.414504 0.047 Uiso 1 1 d R . . . .
C5 C 0.3566(4) 1.2033(8) 0.3720(4) 0.041(3) Uani 1 1 d . . . . .
H5 H 0.363677 1.263883 0.357602 0.049 Uiso 1 1 d R . . . .
C6 C 0.3692(3) 1.1063(7) 0.3577(3) 0.032(2) Uani 1 1 d . . . . .
C7 C 0.3593(3) 1.0156(7) 0.3780(3) 0.0239(18) Uani 1 1 d . . . . .
C8 C 0.3896(4) 1.1085(9) 0.3203(4) 0.059(4) Uani 1 1 d . . . . .
H8 H 0.394822 1.175147 0.309489 0.070 Uiso 1 1 d R . . . .
C9 C 0.4401(4) 0.9958(8) 0.2478(3) 0.040(3) Uani 1 1 d . . . . .
C10 C 0.4596(4) 1.0314(7) 0.2111(3) 0.039(3) Uani 1 1 d . . . . .
C11 C 0.4633(5) 1.1355(9) 0.2040(4) 0.070(5) Uani 1 1 d . . . . .
H11 H 0.452372 1.183057 0.222439 0.084 Uiso 1 1 d R . . . .
C12 C 0.4819(5) 1.1737(8) 0.1710(4) 0.065(4) Uani 1 1 d . . . . .
H12 H 0.483431 1.246231 0.166152 0.078 Uiso 1 1 calc R . . . .
C13 C 0.4982(4) 1.1037(8) 0.1453(3) 0.040(3) Uani 1 1 d . . . . .
H13 H 0.511327 1.127481 0.122246 0.048 Uiso 1 1 d R . . . .
C14 C 0.4958(3) 0.9988(7) 0.1528(3) 0.0238(18) Uani 1 1 d . . . . .
C15 C 0.5174(3) 0.9253(7) 0.1265(3) 0.0238(18) Uani 1 1 d . . . . .
C16 C 0.5465(3) 0.9208(7) 0.0321(3) 0.031(2) Uani 1 1 d . . . . .
H16A H 0.532911 0.983392 0.022958 0.038 Uiso 1 1 d R . . . .
C17 C 0.5751(3) 0.8701(7) 0.0067(3) 0.030(2) Uani 1 1 d . . . . .
C18 C 0.5732(4) 0.8983(9) -0.0342(3) 0.040(2) Uani 1 1 d . . . . .
H18 H 0.552121 0.946006 -0.044933 0.048 Uiso 1 1 d R . . . .
C19 C 0.6024(4) 0.8557(9) -0.0590(3) 0.042(3) Uani 1 1 d . . . . .
H19 H 0.599966 0.871455 -0.086940 0.050 Uiso 1 1 d R . . . .
C20 C 0.6350(4) 0.7908(8) -0.0437(3) 0.038(2) Uani 1 1 d . . . . .
C21 C 0.6379(3) 0.7673(8) -0.0030(3) 0.033(2) Uani 1 1 d . . . . .
C22 C 0.6071(3) 0.8012(7) 0.0232(2) 0.0254(19) Uani 1 1 d . . . . .
C23 C 0.7014(3) 0.6696(8) -0.0075(3) 0.038(2) Uani 1 1 d . . . . .
H23A H 0.688283 0.618247 -0.026411 0.056 Uiso 1 1 d R . . . .
H23B H 0.724193 0.636417 0.009919 0.056 Uiso 1 1 d R . . . .
H23C H 0.713603 0.726077 -0.022651 0.056 Uiso 1 1 d R . . . .
C24 C 0.3582(4) 0.3964(10) 0.4997(4) 0.052(3) Uani 1 1 d . . . . .
H24A H 0.348274 0.327153 0.491050 0.078 Uiso 1 1 d R . . . .
H24B H 0.343214 0.418083 0.523070 0.078 Uiso 1 1 d R . . . .
H24C H 0.389054 0.394423 0.507180 0.078 Uiso 1 1 d R . . . .
C25 C 0.3087(3) 0.4695(8) 0.4508(3) 0.033(2) Uani 1 1 d . . . . .
C26 C 0.2751(4) 0.4117(8) 0.4643(3) 0.041(3) Uani 1 1 d . . . . .
H26 H 0.279681 0.366775 0.486896 0.049 Uiso 1 1 d R . . . .
C27 C 0.2337(4) 0.4214(9) 0.4438(3) 0.047(3) Uani 1 1 d . . . . .
H27 H 0.210181 0.385656 0.453557 0.057 Uiso 1 1 calc R . . . .
C28 C 0.2276(3) 0.4813(10) 0.4102(3) 0.048(3) Uani 1 1 d . . . . .
H28 H 0.199874 0.484654 0.396387 0.057 Uiso 1 1 calc R . . . .
C29 C 0.2608(3) 0.5380(9) 0.3956(3) 0.040(3) Uani 1 1 d . . . . .
C30 C 0.3021(3) 0.5389(8) 0.4177(3) 0.032(2) Uani 1 1 d . . . . .
C31 C 0.2552(3) 0.5889(10) 0.3573(3) 0.043(3) Uani 1 1 d . . . . .
H31 H 0.231837 0.566850 0.339372 0.051 Uiso 1 1 d R . . . .
C32 C 0.2963(3) 0.7563(9) 0.2934(3) 0.033(2) Uani 1 1 d . . . . .
C33 C 0.2923(3) 0.7817(10) 0.2497(3) 0.040(3) Uani 1 1 d . . . . .
C34 C 0.2538(3) 0.8031(11) 0.2287(3) 0.050(3) Uani 1 1 d . . . . .
H34 H 0.228256 0.803831 0.242314 0.060 Uiso 1 1 d R . . . .
C35 C 0.2519(3) 0.8234(11) 0.1878(3) 0.051(3) Uani 1 1 d . . . . .
H35 H 0.225324 0.839853 0.173448 0.062 Uiso 1 1 d R . . . .
C36 C 0.2887(3) 0.8198(11) 0.1682(3) 0.049(3) Uani 1 1 d . . . . .
H36 H 0.287599 0.832590 0.139674 0.059 Uiso 1 1 d R . . . .
C37 C 0.3279(3) 0.7968(9) 0.1897(3) 0.037(3) Uani 1 1 d . . . . .
C38 C 0.3671(3) 0.7825(8) 0.1681(3) 0.029(2) Uani 1 1 d . U . . .
C39 C 0.3978(3) 0.8435(8) 0.0772(3) 0.032(2) Uani 1 1 d . . . . .
H39 H 0.375629 0.892939 0.071594 0.038 Uiso 1 1 d R . . . .
C40 C 0.4232(3) 0.8166(8) 0.0443(3) 0.031(2) Uani 1 1 d . . . . .
C41 C 0.4088(3) 0.8478(8) 0.0050(3) 0.034(2) Uani 1 1 d . . . . .
H41 H 0.384106 0.890524 0.001137 0.041 Uiso 1 1 d R . . . .
C42 C 0.4293(3) 0.8183(8) -0.0277(3) 0.032(2) Uani 1 1 d . . . . .
H42 H 0.418482 0.839104 -0.053952 0.039 Uiso 1 1 d R . . . .
C43 C 0.4663(3) 0.7580(8) -0.0226(3) 0.032(2) Uani 1 1 d . . . . .
H43 H 0.480846 0.737642 -0.045261 0.038 Uiso 1 1 d R . . . .
C44 C 0.4814(3) 0.7282(8) 0.0157(3) 0.030(2) Uani 1 1 d . . . . .
C45 C 0.4602(3) 0.7550(7) 0.0494(3) 0.028(2) Uani 1 1 d . . . . .
C46 C 0.5382(3) 0.6244(9) -0.0082(3) 0.036(2) Uani 1 1 d . . . . .
H46A H 0.548610 0.678092 -0.025855 0.054 Uiso 1 1 d R . . . .
H46B H 0.517060 0.581022 -0.023585 0.054 Uiso 1 1 d R . . . .
H46C H 0.562310 0.581222 0.002425 0.054 Uiso 1 1 d R . . . .
C49 C 0.5735(4) 0.4499(8) 0.0892(4) 0.052(3) Uani 1 1 d . . . . .
H49A H 0.580382 0.404096 0.067191 0.079 Uiso 1 1 d R . . . .
H49B H 0.542842 0.444716 0.092991 0.079 Uiso 1 1 d R . . . .
H49C H 0.590102 0.429166 0.114161 0.079 Uiso 1 1 d R . . . .
C55 C 0.4133(7) 0.4127(10) 0.1713(6) 0.099(4) Uani 1 1 d D U . C 1
H55A H 0.426313 0.400166 0.145961 0.149 Uiso 1 1 d R . . C 1
H55B H 0.382493 0.398756 0.167511 0.149 Uiso 0.999 1 d R . . C 1
H55C H 0.426423 0.366616 0.192281 0.149 Uiso 1 1 d R . . C 1
C56 C 0.3140(8) 1.022(2) 0.2697(9) 0.064(7) Uani 0.5 1 d D U . B 1
H56A H 0.292246 1.021607 0.246852 0.096 Uiso 0.5 1 d R . . B 1
H56B H 0.324836 1.092497 0.274302 0.096 Uiso 0.5 1 d R . . B 1
H56C H 0.301386 0.996927 0.293912 0.096 Uiso 0.5 1 d R . . B 1
O2W O 0.355380 0.321640 0.170640 0.181 Uani 0.5 1 d . U . . .
H2W H 0.330140 0.343480 0.164310 0.272 Uiso 0.5 1 d R . . . .
O19 O 0.359900 0.025070 0.184520 0.098 Uani 0.5 1 d D U . . .
H19A H 0.363610 -0.011830 0.164280 0.117 Uiso 0.5 1 d R . . . .
C57 C 0.3585(11) 0.1305(11) 0.1738(11) 0.091(10) Uani 0.5 1 d D U . . .
H57A H 0.387933 0.155772 0.173358 0.136 Uiso 0.5 1 d R . . . .
H57B H 0.343623 0.170882 0.193348 0.136 Uiso 0.5 1 d R . . . .
H57C H 0.343553 0.138102 0.146938 0.136 Uiso 0.5 1 d R . . . .
O20' O 0.2393(4) 0.0436(11) 0.2550(4) 0.036(3) Uani 0.5 1 d . . . F 2
H20' H 0.240970 0.084208 0.235457 0.053 Uiso 0.5 1 calc GR . . F 2
C56' C 0.2767(7) 0.0484(17) 0.2798(8) 0.051(6) Uani 0.5 1 d . . . F 2
H56D H 0.278632 0.115794 0.293464 0.076 Uiso 0.5 1 calc GR . . F 2
H56E H 0.301234 0.039742 0.263651 0.076 Uiso 0.5 1 calc GR . . F 2
H56F H 0.276849 -0.007111 0.299987 0.076 Uiso 0.5 1 calc GR . . F 2
O35 O 0.3152(4) 0.5948(16) 0.1279(4) 0.144(7) Uani 1 1 d . . . . .
H35A H 0.326877 0.538763 0.120937 0.173 Uiso 0.999 1 d R . . . .
C51 C 0.2833(7) 0.612(2) 0.0993(9) 0.179(14) Uani 1 1 d . . . . .
H51A H 0.291771 0.664351 0.080181 0.269 Uiso 1 1 d R . . . .
H51B H 0.257941 0.635621 0.111931 0.269 Uiso 1 1 d R . . . .
H51C H 0.276851 0.546541 0.084981 0.269 Uiso 0.999 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Dy2 3.6532(6) . ?
Dy1 Dy6 3.7447(6) 2_655 ?
Dy1 O1 2.584(6) . ?
Dy1 O2 2.446(6) . ?
Dy1 O6 2.392(6) 2_655 ?
Dy1 O9 2.285(6) . ?
Dy1 O10 2.462(6) . ?
Dy1 O15 2.329(6) . ?
Dy1 O23 2.454(7) . ?
Dy1 O24 2.519(7) . ?
Dy1 N6 2.521(8) . ?
Dy1 N11 2.888(8) . ?
Dy2 Dy3 3.9740(4) . ?
Dy2 Dy6 3.8216(6) 2_655 ?
Dy2 O2 2.400(6) . ?
Dy2 O3 2.410(6) . ?
Dy2 O5 2.402(5) 2_655 ?
Dy2 O10 2.388(6) . ?
Dy2 O11 2.401(6) . ?
Dy2 O15 2.340(6) . ?
Dy2 O16 2.341(5) . ?
Dy2 O20 2.625(8) . ?
Dy2 N1 2.415(10) . ?
Dy3 Dy4 3.8141(5) 2_655 ?
Dy3 Dy4 3.8142(5) . ?
Dy3 Dy5 3.963(2) 2_655 ?
Dy3 Dy5 3.963(2) . ?
Dy3 O3 2.364(5) 2_655 ?
Dy3 O3 2.364(5) . ?
Dy3 O4 2.384(5) . ?
Dy3 O4 2.384(5) 2_655 ?
Dy3 O16 2.432(5) 2_655 ?
Dy3 O16 2.432(5) . ?
Dy3 O17 2.323(5) 2_655 ?
Dy3 O17 2.323(5) . ?
Dy4 Dy5 3.773(2) . ?
Dy4 Dy5' 3.639(2) . ?
Dy4 O1W 2.392(7) . ?
Dy4 O11 2.442(6) . ?
Dy4 O12 2.399(6) . ?
Dy4 O16 2.373(5) . ?
Dy4 O17 2.378(5) . ?
Dy4 O22 2.365(9) . ?
Dy4 O26 2.418(7) . ?
Dy4 O27 2.576(10) . ?
Dy4 O29 2.374(6) . ?
Dy5 Dy6 3.629(2) . ?
Dy5 O4 2.800(6) . ?
Dy5 O12 2.333(6) . ?
Dy5 O13 2.186(6) . ?
Dy5 O17 2.315(6) . ?
Dy5 O18 2.270(6) . ?
Dy5 O32 2.598(9) . ?
Dy5 O33 2.692(10) . ?
Dy5 N10 2.427(8) . ?
Dy5' Dy6 3.838(2) . ?
Dy5' O12 2.346(6) . ?
Dy5' O13 2.391(7) . ?
Dy5' O17 2.364(6) . ?
Dy5' O18 2.324(6) . ?
Dy5' O32 2.253(9) . ?
Dy5' O33 2.272(10) . ?
Dy5' N10 2.666(8) . ?
Dy5' N14 2.672(14) . ?
Dy6 O5 2.419(6) . ?
Dy6 O6 2.306(6) . ?
Dy6 O13 2.339(6) . ?
Dy6 O14 2.522(6) . ?
Dy6 O15 2.278(6) 2_655 ?
Dy6 O18 2.282(6) . ?
Dy6 O21 2.345(6) . ?
Dy6 N5 2.435(7) . ?
O1 C1 1.446(11) . ?
O1 C2 1.377(12) . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8498 . ?
O2 C7 1.312(10) . ?
O3 C9 1.276(11) . ?
O4 N3 1.346(9) . ?
O5 C15 1.310(10) . ?
O6 C22 1.336(10) . ?
O7 C21 1.363(12) . ?
O7 C23 1.432(11) . ?
O8 C24 1.404(13) . ?
O8 C25 1.350(12) . ?
O9 C30 1.320(11) . ?
O10 C32 1.297(11) . ?
O11 N8 1.339(9) . ?
O12 C38 1.305(11) . ?
O13 C45 1.337(10) . ?
O14 C44 1.381(11) . ?
O14 C46 1.450(11) . ?
O15 H15 0.8500 . ?
O16 H16 0.8500 . ?
O17 H17 0.8498 . ?
O20 H20 0.8404 . ?
O20 C56 1.413(10) . ?
O21 H21 0.8501 . ?
O21 C49 1.416(12) . ?
O22 C55 1.127(9) . ?
O23 N11 1.262(11) . ?
O24 N11 1.264(11) . ?
O25 N11 1.235(11) . ?
O26 N12 1.253(12) . ?
O27 N12 1.344(16) . ?
O28 N12 1.161(14) . ?
O29 N13 1.308(11) . ?
O30 N13 1.411(14) . ?
O30' N13 1.302(13) . ?
O31 N13 1.301(10) . ?
O32 N14 1.271(13) . ?
O33 N14 1.269(13) . ?
O34 N14 1.209(15) . ?
N1 N2 1.495(17) . ?
N1 N2' 1.459(19) . ?
N1 C8 1.292(14) . ?
N2 C9 1.336(18) . ?
N2' C9 1.347(18) . ?
N3 C10 1.360(12) . ?
N3 C14 1.364(11) . ?
N4 N5 1.409(10) . ?
N4 C15 1.290(11) . ?
N5 C16 1.284(12) . ?
N6 N7 1.400(11) . ?
N6 C31 1.283(14) . ?
N7 C32 1.287(13) . ?
N8 C33 1.367(12) . ?
N8 C37 1.342(12) . ?
N9 N10 1.400(10) . ?
N9 C38 1.294(12) . ?
N10 C39 1.281(12) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9803 . ?
C1 H1C 0.9800 . ?
C2 C3 1.374(13) . ?
C2 C7 1.432(12) . ?
C3 H3 0.9502 . ?
C3 C4 1.381(15) . ?
C4 H4 0.9499 . ?
C4 C5 1.361(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.405(13) . ?
C6 C7 1.398(13) . ?
C6 C8 1.446(14) . ?
C8 H8 0.9502 . ?
C9 C10 1.484(14) . ?
C10 C11 1.369(14) . ?
C11 H11 0.9505 . ?
C11 C12 1.376(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.370(15) . ?
C13 H13 0.9501 . ?
C13 C14 1.378(13) . ?
C14 C15 1.489(12) . ?
C16 H16A 0.9501 . ?
C16 C17 1.439(13) . ?
C17 C18 1.407(13) . ?
C17 C22 1.416(13) . ?
C18 H18 0.9503 . ?
C18 C19 1.392(15) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(15) . ?
C20 C21 1.383(13) . ?
C21 C22 1.421(13) . ?
C23 H23A 0.9801 . ?
C23 H23B 0.9801 . ?
C23 H23C 0.9799 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9798 . ?
C24 H24C 0.9806 . ?
C25 C26 1.397(14) . ?
C25 C30 1.420(14) . ?
C26 H26 0.9500 . ?
C26 C27 1.421(17) . ?
C27 H27 0.9500 . ?
C27 C28 1.357(17) . ?
C28 H28 0.9500 . ?
C28 C29 1.393(14) . ?
C29 C30 1.437(14) . ?
C29 C31 1.430(15) . ?
C31 H31 0.9502 . ?
C32 C33 1.485(13) . ?
C33 C34 1.374(13) . ?
C34 H34 0.9497 . ?
C34 C35 1.382(14) . ?
C35 H35 0.9502 . ?
C35 C36 1.373(14) . ?
C36 H36 0.9603 . ?
C36 C37 1.402(13) . ?
C37 C38 1.486(12) . ?
C39 H39 0.9500 . ?
C39 C40 1.448(13) . ?
C40 C41 1.406(13) . ?
C40 C45 1.405(13) . ?
C41 H41 0.9499 . ?
C41 C42 1.361(13) . ?
C42 H42 0.9503 . ?
C42 C43 1.394(14) . ?
C43 H43 0.9501 . ?
C43 C44 1.376(13) . ?
C44 C45 1.392(13) . ?
C46 H46A 0.9804 . ?
C46 H46B 0.9801 . ?
C46 H46C 0.9800 . ?
C49 H49A 0.9799 . ?
C49 H49B 0.9801 . ?
C49 H49C 0.9802 . ?
C55 H55A 0.9804 . ?
C55 H55B 0.9802 . ?
C55 H55C 0.9801 . ?
C56 H56A 0.9798 . ?
C56 H56B 0.9799 . ?
C56 H56C 0.9801 . ?
O2W H55B 1.3174 . ?
O2W H2W 0.8501 . ?
O19 H19A 0.8401 . ?
O19 C57 1.404(10) . ?
C57 H57A 0.9799 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9802 . ?
O20' H20' 0.8400 . ?
O20' C56' 1.38(2) . ?
C56' H56D 0.9800 . ?
C56' H56E 0.9800 . ?
C56' H56F 0.9800 . ?
O35 H35A 0.8501 . ?
O35 C51 1.34(2) . ?
C51 H51A 0.9801 . ?
C51 H51B 0.9796 . ?
C51 H51C 0.9797 . ?

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
Dy2 Dy1 Dy6 62.191(11) . 2_655 ?
O1 Dy1 Dy2 103.84(15) . . ?
O1 Dy1 Dy6 100.69(16) . 2_655 ?
O1 Dy1 N11 70.3(3) . . ?
O2 Dy1 Dy2 40.60(14) . . ?
O2 Dy1 Dy6 72.30(14) . 2_655 ?
O2 Dy1 O1 63.2(2) . . ?
O2 Dy1 O10 63.1(2) . . ?
O2 Dy1 O23 127.8(2) . . ?
O2 Dy1 O24 86.0(2) . . ?
O2 Dy1 N6 125.2(2) . . ?
O2 Dy1 N11 108.7(2) . . ?
O6 Dy1 Dy2 91.79(14) 2_655 . ?
O6 Dy1 Dy6 36.37(14) 2_655 2_655 ?
O6 Dy1 O1 73.0(2) 2_655 . ?
O6 Dy1 O2 80.4(2) 2_655 . ?
O6 Dy1 O10 132.1(2) 2_655 . ?
O6 Dy1 O23 112.6(2) 2_655 . ?
O6 Dy1 O24 141.3(2) 2_655 . ?
O6 Dy1 N6 146.0(2) 2_655 . ?
O6 Dy1 N11 131.8(2) 2_655 . ?
O9 Dy1 Dy2 115.57(15) . . ?
O9 Dy1 Dy6 75.72(15) . 2_655 ?
O9 Dy1 O1 131.4(2) . . ?
O9 Dy1 O2 147.2(2) . . ?
O9 Dy1 O6 78.3(2) . 2_655 ?
O9 Dy1 O10 116.5(2) . . ?
O9 Dy1 O15 79.1(2) . . ?
O9 Dy1 O23 83.7(2) . . ?
O9 Dy1 O24 125.7(2) . . ?
O9 Dy1 N6 68.5(3) . . ?
O9 Dy1 N11 104.1(3) . . ?
O10 Dy1 Dy2 40.36(14) . . ?
O10 Dy1 Dy6 100.00(13) . 2_655 ?
O10 Dy1 O1 111.9(2) . . ?
O10 Dy1 O24 68.9(2) . . ?
O10 Dy1 N6 62.5(2) . . ?
O10 Dy1 N11 90.7(2) . . ?
O15 Dy1 Dy2 38.61(14) . . ?
O15 Dy1 Dy6 35.17(14) . 2_655 ?
O15 Dy1 O1 125.1(2) . . ?
O15 Dy1 O2 70.5(2) . . ?
O15 Dy1 O6 71.5(2) . 2_655 ?
O15 Dy1 O10 67.81(19) . . ?
O15 Dy1 O23 161.1(2) . . ?
O15 Dy1 O24 136.4(2) . . ?
O15 Dy1 N6 94.8(2) . . ?
O15 Dy1 N11 156.7(2) . . ?
O23 Dy1 Dy2 152.15(16) . . ?
O23 Dy1 Dy6 145.43(16) . 2_655 ?
O23 Dy1 O1 72.7(2) . . ?
O23 Dy1 O10 114.1(2) . . ?
O23 Dy1 O24 51.5(2) . . ?
O23 Dy1 N6 71.4(2) . . ?
O23 Dy1 N11 25.7(2) . . ?
O24 Dy1 Dy2 101.05(16) . . ?
O24 Dy1 Dy6 158.29(18) . 2_655 ?
O24 Dy1 O1 68.5(2) . . ?
O24 Dy1 N6 69.1(3) . . ?
O24 Dy1 N11 25.9(2) . . ?
N6 Dy1 Dy2 96.11(18) . . ?
N6 Dy1 Dy6 123.56(18) . 2_655 ?
N6 Dy1 O1 135.7(2) . . ?
N6 Dy1 N11 66.1(3) . . ?
N11 Dy1 Dy2 126.53(17) . . ?
N11 Dy1 Dy6 168.13(18) . 2_655 ?
Dy1 Dy2 Dy3 147.751(15) . . ?
Dy1 Dy2 Dy6 60.079(11) . 2_655 ?
Dy6 Dy2 Dy3 92.042(11) 2_655 . ?
O2 Dy2 Dy1 41.55(14) . . ?
O2 Dy2 Dy3 148.50(15) . . ?
O2 Dy2 Dy6 71.15(14) . 2_655 ?
O2 Dy2 O3 132.6(2) . . ?
O2 Dy2 O5 78.6(2) . 2_655 ?
O2 Dy2 O11 132.9(2) . . ?
O2 Dy2 O20 91.6(3) . . ?
O2 Dy2 N1 73.5(3) . . ?
O3 Dy2 Dy1 173.00(14) . . ?
O3 Dy2 Dy3 33.29(13) . . ?
O3 Dy2 Dy6 116.22(13) . 2_655 ?
O3 Dy2 O20 79.1(4) . . ?
O3 Dy2 N1 63.3(3) . . ?
O5 Dy2 Dy1 90.65(13) 2_655 . ?
O5 Dy2 Dy3 72.32(13) 2_655 . ?
O5 Dy2 Dy6 37.72(13) 2_655 2_655 ?
O5 Dy2 O3 83.74(19) 2_655 . ?
O5 Dy2 O20 145.7(3) 2_655 . ?
O5 Dy2 N1 91.3(3) 2_655 . ?
O10 Dy2 Dy1 41.90(15) . . ?
O10 Dy2 Dy3 146.03(16) . . ?
O10 Dy2 Dy6 99.41(15) . 2_655 ?
O10 Dy2 O2 64.9(2) . . ?
O10 Dy2 O3 143.5(2) . . ?
O10 Dy2 O5 132.5(2) . 2_655 ?
O10 Dy2 O11 68.9(2) . . ?
O10 Dy2 O20 67.5(4) . . ?
O10 Dy2 N1 105.3(3) . . ?
O11 Dy2 Dy1 104.12(16) . . ?
O11 Dy2 Dy3 78.58(14) . . ?
O11 Dy2 Dy6 126.53(16) . 2_655 ?
O11 Dy2 O3 82.9(2) . . ?
O11 Dy2 O5 144.6(2) . 2_655 ?
O11 Dy2 O20 62.0(3) . . ?
O11 Dy2 N1 111.3(3) . . ?
O15 Dy2 Dy1 38.39(14) . . ?
O15 Dy2 Dy3 109.36(14) . . ?
O15 Dy2 Dy6 33.63(14) . 2_655 ?
O15 Dy2 O2 71.2(2) . . ?
O15 Dy2 O3 141.63(19) . . ?
O15 Dy2 O5 71.35(19) . 2_655 ?
O15 Dy2 O10 68.9(2) . . ?
O15 Dy2 O11 100.7(2) . . ?
O15 Dy2 O16 80.08(19) . . ?
O15 Dy2 O20 136.4(4) . . ?
O15 Dy2 N1 143.0(3) . . ?
O16 Dy2 Dy1 116.66(13) . . ?
O16 Dy2 Dy3 34.37(13) . . ?
O16 Dy2 Dy6 76.70(13) . 2_655 ?
O16 Dy2 O2 147.64(19) . . ?
O16 Dy2 O3 66.34(18) . . ?
O16 Dy2 O5 78.39(19) . 2_655 ?
O16 Dy2 O10 118.1(2) . . ?
O16 Dy2 O11 66.20(19) . . ?
O16 Dy2 O20 120.0(3) . . ?
O16 Dy2 N1 129.4(3) . . ?
O20 Dy2 Dy1 103.6(3) . . ?
O20 Dy2 Dy3 105.7(3) . . ?
O20 Dy2 Dy6 162.0(3) . 2_655 ?
N1 Dy2 Dy1 112.9(2) . . ?
N1 Dy2 Dy3 95.1(2) . . ?
N1 Dy2 Dy6 122.0(3) . 2_655 ?
N1 Dy2 O20 54.4(4) . . ?
Dy4 Dy3 Dy4 103.772(18) 2_655 . ?
Dy4 Dy3 Dy5 58.00(3) . . ?
Dy4 Dy3 Dy5 58.00(3) 2_655 2_655 ?
Dy4 Dy3 Dy5 97.28(3) 2_655 . ?
Dy4 Dy3 Dy5 97.28(3) . 2_655 ?
Dy5 Dy3 Dy5 141.88(6) 2_655 . ?
O3 Dy3 Dy4 83.33(14) . . ?
O3 Dy3 Dy4 162.47(14) . 2_655 ?
O3 Dy3 Dy4 83.33(14) 2_655 2_655 ?
O3 Dy3 Dy4 162.47(14) 2_655 . ?
O3 Dy3 Dy5 100.03(15) . . ?
O3 Dy3 Dy5 100.03(15) 2_655 2_655 ?
O3 Dy3 Dy5 105.60(14) 2_655 . ?
O3 Dy3 Dy5 105.59(14) . 2_655 ?
O3 Dy3 O3 94.6(3) . 2_655 ?
O3 Dy3 O4 69.1(2) 2_655 2_655 ?
O3 Dy3 O4 77.4(2) 2_655 . ?
O3 Dy3 O4 77.4(2) . 2_655 ?
O3 Dy3 O4 69.1(2) . . ?
O3 Dy3 O16 154.71(19) 2_655 . ?
O3 Dy3 O16 65.63(18) . . ?
O3 Dy3 O16 65.62(18) 2_655 2_655 ?
O3 Dy3 O16 154.71(19) . 2_655 ?
O4 Dy3 Dy4 126.85(14) . 2_655 ?
O4 Dy3 Dy4 85.61(14) 2_655 2_655 ?
O4 Dy3 Dy4 126.85(14) 2_655 . ?
O4 Dy3 Dy4 85.61(14) . . ?
O4 Dy3 Dy5 44.18(14) . . ?
O4 Dy3 Dy5 173.67(14) 2_655 . ?
O4 Dy3 Dy5 173.67(14) . 2_655 ?
O4 Dy3 Dy5 44.18(14) 2_655 2_655 ?
O4 Dy3 O4 129.9(3) 2_655 . ?
O4 Dy3 O16 90.46(19) . 2_655 ?
O4 Dy3 O16 107.40(19) 2_655 2_655 ?
O4 Dy3 O16 107.40(19) . . ?
O4 Dy3 O16 90.46(19) 2_655 . ?
O16 Dy3 Dy4 36.92(13) 2_655 2_655 ?
O16 Dy3 Dy4 110.63(13) 2_655 . ?
O16 Dy3 Dy4 36.92(13) . . ?
O16 Dy3 Dy4 110.63(13) . 2_655 ?
O16 Dy3 Dy5 72.41(13) . 2_655 ?
O16 Dy3 Dy5 93.77(13) . . ?
O16 Dy3 Dy5 72.41(13) 2_655 . ?
O16 Dy3 Dy5 93.76(13) 2_655 2_655 ?
O16 Dy3 O16 137.5(3) 2_655 . ?
O17 Dy3 Dy4 36.26(13) 2_655 2_655 ?
O17 Dy3 Dy4 36.26(13) . . ?
O17 Dy3 Dy4 83.82(14) 2_655 . ?
O17 Dy3 Dy4 83.82(14) . 2_655 ?
O17 Dy3 Dy5 31.25(14) . . ?
O17 Dy3 Dy5 111.80(14) . 2_655 ?
O17 Dy3 Dy5 31.24(14) 2_655 2_655 ?
O17 Dy3 Dy5 111.80(14) 2_655 . ?
O17 Dy3 O3 109.9(2) 2_655 2_655 ?
O17 Dy3 O3 131.57(19) . 2_655 ?
O17 Dy3 O3 109.9(2) . . ?
O17 Dy3 O3 131.57(19) 2_655 . ?
O17 Dy3 O4 155.08(19) . 2_655 ?
O17 Dy3 O4 73.78(19) 2_655 2_655 ?
O17 Dy3 O4 73.78(19) . . ?
O17 Dy3 O4 155.08(19) 2_655 . ?
O17 Dy3 O16 72.42(18) 2_655 2_655 ?
O17 Dy3 O16 72.42(18) . . ?
O17 Dy3 O16 76.45(19) . 2_655 ?
O17 Dy3 O16 76.44(19) 2_655 . ?
O17 Dy3 O17 84.5(3) . 2_655 ?
Dy5 Dy4 Dy3 62.98(3) . . ?
Dy5' Dy4 Dy3 69.46(3) . . ?
O1W Dy4 Dy3 148.0(2) . . ?
O1W Dy4 Dy5 98.2(2) . . ?
O1W Dy4 Dy5' 94.4(2) . . ?
O1W Dy4 O11 75.8(3) . . ?
O1W Dy4 O12 72.8(3) . . ?
O1W Dy4 O26 81.2(3) . . ?
O1W Dy4 O27 67.2(3) . . ?
O11 Dy4 Dy3 81.56(16) . . ?
O11 Dy4 Dy5 98.43(16) . . ?
O11 Dy4 Dy5' 104.13(15) . . ?
O11 Dy4 O27 116.4(3) . . ?
O12 Dy4 Dy3 77.82(15) . . ?
O12 Dy4 Dy5 36.52(13) . . ?
O12 Dy4 Dy5' 39.39(14) . . ?
O12 Dy4 O11 67.2(2) . . ?
O12 Dy4 O26 138.0(2) . . ?
O12 Dy4 O27 136.5(3) . . ?
O16 Dy4 Dy3 38.00(13) . . ?
O16 Dy4 Dy5 99.72(13) . . ?
O16 Dy4 Dy5' 106.76(13) . . ?
O16 Dy4 O1W 138.8(2) . . ?
O16 Dy4 O11 65.1(2) . . ?
O16 Dy4 O12 101.9(2) . . ?
O16 Dy4 O17 72.54(18) . . ?
O16 Dy4 O26 76.8(2) . . ?
O16 Dy4 O27 119.2(3) . . ?
O16 Dy4 O29 72.4(2) . . ?
O17 Dy4 Dy3 35.30(13) . . ?
O17 Dy4 Dy5 35.93(13) . . ?
O17 Dy4 Dy5' 39.74(13) . . ?
O17 Dy4 O1W 134.0(2) . . ?
O17 Dy4 O11 106.7(2) . . ?
O17 Dy4 O12 66.93(19) . . ?
O17 Dy4 O26 144.6(2) . . ?
O17 Dy4 O27 136.3(3) . . ?
O22 Dy4 Dy3 103.9(3) . . ?
O22 Dy4 Dy5 51.9(3) . . ?
O22 Dy4 O1W 79.2(3) . . ?
O22 Dy4 O11 137.5(3) . . ?
O22 Dy4 O12 72.8(3) . . ?
O22 Dy4 O16 139.6(3) . . ?
O22 Dy4 O17 68.6(3) . . ?
O22 Dy4 O26 134.1(3) . . ?
O22 Dy4 O27 83.6(4) . . ?
O22 Dy4 O29 86.1(3) . . ?
O26 Dy4 Dy3 114.36(16) . . ?
O26 Dy4 Dy5 173.2(2) . . ?
O26 Dy4 Dy5' 175.61(18) . . ?
O26 Dy4 O11 74.8(3) . . ?
O26 Dy4 O27 50.5(3) . . ?
O27 Dy4 Dy3 144.5(2) . . ?
O27 Dy4 Dy5 135.5(3) . . ?
O27 Dy4 Dy5' 127.8(2) . . ?
O29 Dy4 Dy3 74.28(16) . . ?
O29 Dy4 Dy5 103.63(18) . . ?
O29 Dy4 Dy5' 102.43(18) . . ?
O29 Dy4 O1W 137.4(3) . . ?
O29 Dy4 O11 134.7(2) . . ?
O29 Dy4 O12 139.5(2) . . ?
O29 Dy4 O17 73.3(2) . . ?
O29 Dy4 O26 81.0(3) . . ?
O29 Dy4 O27 71.7(3) . . ?
Dy4 Dy5 Dy3 59.02(3) . . ?
Dy6 Dy5 Dy3 95.20(4) . . ?
Dy6 Dy5 Dy4 145.07(7) . . ?
O4 Dy5 Dy3 36.41(11) . . ?
O4 Dy5 Dy4 81.19(13) . . ?
O4 Dy5 Dy6 90.76(13) . . ?
O12 Dy5 Dy3 75.25(16) . . ?
O12 Dy5 Dy4 37.74(15) . . ?
O12 Dy5 Dy6 164.68(17) . . ?
O12 Dy5 O4 74.4(2) . . ?
O12 Dy5 O32 78.0(2) . . ?
O12 Dy5 O33 114.9(2) . . ?
O12 Dy5 N10 65.6(2) . . ?
O13 Dy5 Dy3 124.00(19) . . ?
O13 Dy5 Dy4 176.58(18) . . ?
O13 Dy5 Dy6 38.16(16) . . ?
O13 Dy5 O4 100.6(2) . . ?
O13 Dy5 O12 139.8(2) . . ?
O13 Dy5 O17 146.4(2) . . ?
O13 Dy5 O18 72.9(2) . . ?
O13 Dy5 O32 85.1(3) . . ?
O13 Dy5 O33 76.1(3) . . ?
O13 Dy5 N10 74.4(2) . . ?
O17 Dy5 Dy3 31.37(14) . . ?
O17 Dy5 Dy4 37.06(14) . . ?
O17 Dy5 Dy6 108.88(15) . . ?
O17 Dy5 O4 66.30(18) . . ?
O17 Dy5 O12 69.0(2) . . ?
O17 Dy5 O32 124.5(3) . . ?
O17 Dy5 O33 110.7(3) . . ?
O17 Dy5 N10 127.1(2) . . ?
O18 Dy5 Dy3 79.46(16) . . ?
O18 Dy5 Dy4 109.86(16) . . ?
O18 Dy5 Dy6 37.26(15) . . ?
O18 Dy5 O4 97.3(2) . . ?
O18 Dy5 O12 146.8(2) . . ?
O18 Dy5 O17 78.1(2) . . ?
O18 Dy5 O32 119.0(2) . . ?
O18 Dy5 O33 71.8(2) . . ?
O18 Dy5 N10 144.9(3) . . ?
O32 Dy5 Dy3 150.3(2) . . ?
O32 Dy5 Dy4 91.7(2) . . ?
O32 Dy5 Dy6 113.57(19) . . ?
O32 Dy5 O4 143.1(2) . . ?
O32 Dy5 O33 47.5(3) . . ?
O33 Dy5 Dy3 137.8(2) . . ?
O33 Dy5 Dy4 102.7(2) . . ?
O33 Dy5 Dy6 80.28(18) . . ?
O33 Dy5 O4 169.2(2) . . ?
N10 Dy5 Dy3 109.3(2) . . ?
N10 Dy5 Dy4 103.30(19) . . ?
N10 Dy5 Dy6 107.73(19) . . ?
N10 Dy5 O4 76.4(2) . . ?
N10 Dy5 O32 70.1(3) . . ?
N10 Dy5 O33 112.1(3) . . ?
Dy4 Dy5' Dy6 141.56(6) . . ?
O12 Dy5' Dy4 40.47(15) . . ?
O12 Dy5' Dy6 144.75(17) . . ?
O12 Dy5' O13 127.3(2) . . ?
O12 Dy5' O17 68.0(2) . . ?
O12 Dy5' N10 61.6(2) . . ?
O12 Dy5' N14 108.3(3) . . ?
O13 Dy5' Dy4 161.76(18) . . ?
O13 Dy5' Dy6 35.32(14) . . ?
O13 Dy5' N10 66.9(2) . . ?
O13 Dy5' N14 87.4(3) . . ?
O17 Dy5' Dy4 40.02(13) . . ?
O17 Dy5' Dy6 101.59(14) . . ?
O17 Dy5' O13 130.0(2) . . ?
O17 Dy5' N10 115.0(2) . . ?
O17 Dy5' N14 137.4(3) . . ?
O18 Dy5' Dy4 112.84(16) . . ?
O18 Dy5' Dy6 33.23(15) . . ?
O18 Dy5' O12 141.6(2) . . ?
O18 Dy5' O13 68.4(2) . . ?
O18 Dy5' O17 76.1(2) . . ?
O18 Dy5' N10 127.5(2) . . ?
O18 Dy5' N14 107.1(3) . . ?
O32 Dy5' Dy4 101.4(2) . . ?
O32 Dy5' Dy6 116.3(2) . . ?
O32 Dy5' O12 85.0(3) . . ?
O32 Dy5' O13 88.8(3) . . ?
O32 Dy5' O17 140.9(3) . . ?
O32 Dy5' O18 132.9(3) . . ?
O32 Dy5' O33 56.3(3) . . ?
O32 Dy5' N10 71.4(3) . . ?
O32 Dy5' N14 28.3(3) . . ?
O33 Dy5' Dy4 117.1(2) . . ?
O33 Dy5' Dy6 80.8(2) . . ?
O33 Dy5' O12 133.3(3) . . ?
O33 Dy5' O13 81.1(3) . . ?
O33 Dy5' O17 125.7(3) . . ?
O33 Dy5' O18 79.2(3) . . ?
O33 Dy5' N10 118.5(3) . . ?
O33 Dy5' N14 28.3(3) . . ?
N10 Dy5' Dy4 101.86(17) . . ?
N10 Dy5' Dy6 97.25(17) . . ?
N10 Dy5' N14 96.8(3) . . ?
N14 Dy5' Dy4 108.7(2) . . ?
N14 Dy5' Dy6 101.6(2) . . ?
Dy1 Dy6 Dy2 57.732(11) 2_655 2_655 ?
Dy1 Dy6 Dy5' 148.29(4) 2_655 . ?
Dy2 Dy6 Dy5' 94.22(3) 2_655 . ?
Dy5 Dy6 Dy1 145.67(4) . 2_655 ?
Dy5 Dy6 Dy2 89.37(3) . 2_655 ?
O5 Dy6 Dy1 88.23(13) . 2_655 ?
O5 Dy6 Dy2 37.41(13) . 2_655 ?
O5 Dy6 Dy5 66.69(14) . . ?
O5 Dy6 Dy5' 73.63(14) . . ?
O5 Dy6 O14 132.5(2) . . ?
O5 Dy6 N5 64.0(2) . . ?
O6 Dy6 Dy1 37.96(14) . 2_655 ?
O6 Dy6 Dy2 88.99(15) . 2_655 ?
O6 Dy6 Dy5 167.42(15) . . ?
O6 Dy6 Dy5' 172.26(15) . . ?
O6 Dy6 O5 105.2(2) . . ?
O6 Dy6 O13 136.2(2) . . ?
O6 Dy6 O14 84.3(2) . . ?
O6 Dy6 O21 79.0(2) . . ?
O6 Dy6 N5 69.5(2) . . ?
O13 Dy6 Dy1 163.76(18) . 2_655 ?
O13 Dy6 Dy2 113.85(15) . 2_655 ?
O13 Dy6 Dy5 35.27(15) . . ?
O13 Dy6 Dy5' 36.22(15) . . ?
O13 Dy6 O5 79.3(2) . . ?
O13 Dy6 O14 64.0(2) . . ?
O13 Dy6 O21 118.8(2) . . ?
O13 Dy6 N5 74.3(3) . . ?
O14 Dy6 Dy1 120.00(15) . 2_655 ?
O14 Dy6 Dy2 165.09(16) . 2_655 ?
O14 Dy6 Dy5 94.32(15) . . ?
O14 Dy6 Dy5' 90.95(15) . . ?
O15 Dy6 Dy1 36.07(14) 2_655 2_655 ?
O15 Dy6 Dy2 34.67(14) 2_655 2_655 ?
O15 Dy6 Dy5 110.77(14) 2_655 . ?
O15 Dy6 Dy5' 112.36(14) 2_655 . ?
O15 Dy6 O5 72.07(19) 2_655 . ?
O15 Dy6 O6 74.0(2) 2_655 . ?
O15 Dy6 O13 143.9(2) 2_655 . ?
O15 Dy6 O14 151.7(2) 2_655 . ?
O15 Dy6 O18 82.9(2) 2_655 . ?
O15 Dy6 O21 80.7(2) 2_655 . ?
O15 Dy6 N5 110.7(2) 2_655 . ?
O18 Dy6 Dy1 118.01(14) . 2_655 ?
O18 Dy6 Dy2 78.60(15) . 2_655 ?
O18 Dy6 Dy5 37.03(14) . . ?
O18 Dy6 Dy5' 33.92(14) . . ?
O18 Dy6 O5 78.6(2) . . ?
O18 Dy6 O6 153.8(2) . . ?
O18 Dy6 O13 69.9(2) . . ?
O18 Dy6 O14 112.6(2) . . ?
O18 Dy6 O21 85.2(2) . . ?
O18 Dy6 N5 132.0(2) . . ?
O21 Dy6 Dy1 76.97(16) . 2_655 ?
O21 Dy6 Dy2 114.36(15) . 2_655 ?
O21 Dy6 Dy5 112.91(16) . . ?
O21 Dy6 Dy5' 105.89(16) . . ?
O21 Dy6 O5 149.7(2) . . ?
O21 Dy6 O14 77.4(2) . . ?
O21 Dy6 N5 141.1(2) . . ?
N5 Dy6 Dy1 90.94(19) . 2_655 ?
N5 Dy6 Dy2 87.95(18) . 2_655 ?
N5 Dy6 Dy5 97.94(18) . . ?
N5 Dy6 Dy5' 103.50(19) . . ?
N5 Dy6 O14 77.2(2) . . ?
C1 O1 Dy1 124.5(6) . . ?
C2 O1 Dy1 116.2(5) . . ?
C2 O1 C1 115.7(8) . . ?
Dy4 O1W H1WA 107.6 . . ?
Dy4 O1W H1WB 119.4 . . ?
H1WA O1W H1WB 107.5 . . ?
Dy2 O2 Dy1 97.9(2) . . ?
C7 O2 Dy1 121.3(5) . . ?
C7 O2 Dy2 136.2(5) . . ?
Dy3 O3 Dy2 112.7(2) . . ?
C9 O3 Dy2 116.8(6) . . ?
C9 O3 Dy3 130.4(6) . . ?
Dy3 O4 Dy5 99.41(19) . . ?
N3 O4 Dy3 118.2(5) . . ?
N3 O4 Dy5 140.5(5) . . ?
Dy2 O5 Dy6 104.9(2) 2_655 . ?
C15 O5 Dy2 132.0(5) . 2_655 ?
C15 O5 Dy6 112.7(5) . . ?
Dy6 O6 Dy1 105.7(2) . 2_655 ?
C22 O6 Dy1 129.1(5) . 2_655 ?
C22 O6 Dy6 125.0(5) . . ?
C21 O7 C23 116.1(7) . . ?
C25 O8 C24 117.3(9) . . ?
C30 O9 Dy1 128.2(6) . . ?
Dy2 O10 Dy1 97.7(2) . . ?
C32 O10 Dy1 118.5(6) . . ?
C32 O10 Dy2 131.5(6) . . ?
Dy2 O11 Dy4 110.3(2) . . ?
N8 O11 Dy2 128.3(5) . . ?
N8 O11 Dy4 120.6(6) . . ?
Dy5 O12 Dy4 105.7(2) . . ?
Dy5' O12 Dy4 100.1(2) . . ?
C38 O12 Dy4 134.7(5) . . ?
C38 O12 Dy5 118.3(5) . . ?
C38 O12 Dy5' 125.1(5) . . ?
Dy5 O13 Dy6 106.6(2) . . ?
Dy6 O13 Dy5' 108.5(2) . . ?
C45 O13 Dy5 135.3(6) . . ?
C45 O13 Dy5' 131.1(6) . . ?
C45 O13 Dy6 118.0(5) . . ?
C44 O14 Dy6 112.7(5) . . ?
C44 O14 C46 117.1(7) . . ?
C46 O14 Dy6 128.2(5) . . ?
Dy1 O15 Dy2 103.0(2) . . ?
Dy1 O15 H15 110.9 . . ?
Dy2 O15 H15 111.0 . . ?
Dy6 O15 Dy1 108.8(2) 2_655 . ?
Dy6 O15 Dy2 111.7(2) 2_655 . ?
Dy6 O15 H15 111.1 2_655 . ?
Dy2 O16 Dy3 112.7(2) . . ?
Dy2 O16 Dy4 115.0(2) . . ?
Dy2 O16 H16 107.9 . . ?
Dy3 O16 H16 108.0 . . ?
Dy4 O16 Dy3 105.1(2) . . ?
Dy4 O16 H16 107.9 . . ?
Dy3 O17 Dy4 108.4(2) . . ?
Dy3 O17 Dy5' 130.0(2) . . ?
Dy3 O17 H17 106.6 . . ?
Dy4 O17 H17 106.5 . . ?
Dy5 O17 Dy3 117.4(2) . . ?
Dy5 O17 Dy4 107.0(2) . . ?
Dy5 O17 H17 110.4 . . ?
Dy5' O17 Dy4 100.2(2) . . ?
Dy5' O17 H17 103.1 . . ?
Dy5 O18 Dy6 105.7(2) . . ?
Dy6 O18 Dy5' 112.9(2) . . ?
Dy2 O20 H20 121.4 . . ?
C56 O20 Dy2 127.4(14) . . ?
C56 O20 H20 111.2 . . ?
Dy6 O21 H21 114.1 . . ?
C49 O21 Dy6 132.0(6) . . ?
C49 O21 H21 113.9 . . ?
C55 O22 Dy4 138.1(14) . . ?
N11 O23 Dy1 96.7(5) . . ?
N11 O24 Dy1 93.6(5) . . ?
N12 O26 Dy4 104.8(8) . . ?
N12 O27 Dy4 94.3(7) . . ?
N13 O29 Dy4 134.6(7) . . ?
N14 O32 Dy5 101.3(7) . . ?
N14 O32 Dy5' 94.5(7) . . ?
N14 O33 Dy5 96.7(8) . . ?
N14 O33 Dy5' 93.7(8) . . ?
N2 N1 Dy2 109.8(9) . . ?
N2' N1 Dy2 120.9(8) . . ?
C8 N1 Dy2 133.9(8) . . ?
C8 N1 N2 113.7(11) . . ?
C8 N1 N2' 103.8(11) . . ?
C9 N2 N1 104.3(11) . . ?
C9 N2' N1 105.7(12) . . ?
O4 N3 C10 121.3(7) . . ?
O4 N3 C14 118.5(7) . . ?
C10 N3 C14 120.2(8) . . ?
C15 N4 N5 109.9(7) . . ?
N4 N5 Dy6 116.5(5) . . ?
C16 N5 Dy6 129.4(6) . . ?
C16 N5 N4 113.8(7) . . ?
N7 N6 Dy1 120.3(6) . . ?
C31 N6 Dy1 125.4(7) . . ?
C31 N6 N7 114.0(8) . . ?
C32 N7 N6 110.7(8) . . ?
O11 N8 C33 118.2(7) . . ?
O11 N8 C37 119.3(7) . . ?
C37 N8 C33 122.4(8) . . ?
C38 N9 N10 111.7(8) . . ?
N9 N10 Dy5 117.6(5) . . ?
N9 N10 Dy5' 116.1(5) . . ?
C39 N10 Dy5 129.8(6) . . ?
C39 N10 Dy5' 128.8(7) . . ?
C39 N10 N9 112.2(8) . . ?
O23 N11 Dy1 57.5(4) . . ?
O23 N11 O24 117.6(8) . . ?
O24 N11 Dy1 60.5(4) . . ?
O25 N11 Dy1 172.8(9) . . ?
O25 N11 O23 120.9(9) . . ?
O25 N11 O24 121.5(9) . . ?
O26 N12 O27 110.4(11) . . ?
O28 N12 O26 124.5(14) . . ?
O28 N12 O27 125.0(12) . . ?
O29 N13 O30 109.0(11) . . ?
O30' N13 O29 120.9(12) . . ?
O31 N13 O29 116.9(9) . . ?
O31 N13 O30 121.6(12) . . ?
O31 N13 O30' 116.7(12) . . ?
O32 N14 Dy5' 57.2(7) . . ?
O33 N14 Dy5' 58.0(7) . . ?
O33 N14 O32 114.3(12) . . ?
O34 N14 Dy5' 172.2(10) . . ?
O34 N14 O32 122.7(11) . . ?
O34 N14 O33 123.0(12) . . ?
O1 C1 H1A 109.7 . . ?
O1 C1 H1B 109.4 . . ?
O1 C1 H1C 109.4 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C7 114.7(8) . . ?
C3 C2 O1 124.2(8) . . ?
C3 C2 C7 121.1(9) . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.7(9) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 118.1(9) . . ?
C5 C4 H4 121.0 . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.5(10) . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C8 115.4(9) . . ?
C7 C6 C5 120.1(9) . . ?
C7 C6 C8 124.4(9) . . ?
O2 C7 C2 118.7(8) . . ?
O2 C7 C6 124.7(8) . . ?
C6 C7 C2 116.6(8) . . ?
N1 C8 C6 126.9(10) . . ?
N1 C8 H8 116.6 . . ?
C6 C8 H8 116.4 . . ?
O3 C9 N2 122.4(11) . . ?
O3 C9 N2' 119.6(11) . . ?
O3 C9 C10 122.2(8) . . ?
N2 C9 C10 113.3(10) . . ?
N2' C9 C10 113.0(10) . . ?
N3 C10 C9 121.8(8) . . ?
N3 C10 C11 118.8(9) . . ?
C11 C10 C9 119.4(9) . . ?
C10 C11 H11 118.8 . . ?
C10 C11 C12 122.3(10) . . ?
C12 C11 H11 118.9 . . ?
C11 C12 H12 121.1 . . ?
C13 C12 C11 117.8(10) . . ?
C13 C12 H12 121.1 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.3(10) . . ?
C14 C13 H13 119.8 . . ?
N3 C14 C13 120.4(8) . . ?
N3 C14 C15 120.7(8) . . ?
C13 C14 C15 118.8(8) . . ?
O5 C15 C14 119.8(7) . . ?
N4 C15 O5 126.9(8) . . ?
N4 C15 C14 113.1(8) . . ?
N5 C16 H16A 118.6 . . ?
N5 C16 C17 122.6(8) . . ?
C17 C16 H16A 118.8 . . ?
C18 C17 C16 118.1(9) . . ?
C18 C17 C22 120.6(9) . . ?
C22 C17 C16 121.0(8) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.5(9) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.5(9) . . ?
C20 C19 H19 119.1 . . ?
C21 C20 C19 118.7(10) . . ?
O7 C21 C20 125.3(9) . . ?
O7 C21 C22 112.2(8) . . ?
C20 C21 C22 122.5(9) . . ?
O6 C22 C17 123.4(8) . . ?
O6 C22 C21 119.7(8) . . ?
C17 C22 C21 116.9(8) . . ?
O7 C23 H23A 109.5 . . ?
O7 C23 H23B 109.3 . . ?
O7 C23 H23C 109.6 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O8 C24 H24A 109.2 . . ?
O8 C24 H24B 109.4 . . ?
O8 C24 H24C 109.8 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O8 C25 C26 124.0(10) . . ?
O8 C25 C30 114.7(9) . . ?
C26 C25 C30 121.3(10) . . ?
C25 C26 H26 120.6 . . ?
C25 C26 C27 118.8(10) . . ?
C27 C26 H26 120.6 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(10) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.7(11) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 C30 119.7(10) . . ?
C28 C29 C31 120.7(10) . . ?
C31 C29 C30 119.5(9) . . ?
O9 C30 C25 120.2(9) . . ?
O9 C30 C29 122.4(9) . . ?
C25 C30 C29 117.4(9) . . ?
N6 C31 C29 126.0(9) . . ?
N6 C31 H31 116.9 . . ?
C29 C31 H31 117.1 . . ?
O10 C32 C33 117.7(10) . . ?
N7 C32 O10 127.3(9) . . ?
N7 C32 C33 115.0(9) . . ?
N8 C33 C32 118.1(8) . . ?
N8 C33 C34 119.1(9) . . ?
C34 C33 C32 122.8(9) . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.2(9) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.5(9) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(9) . . ?
C37 C36 H36 120.0 . . ?
N8 C37 C36 118.7(8) . . ?
N8 C37 C38 120.8(8) . . ?
C36 C37 C38 120.3(8) . . ?
O12 C38 C37 118.8(9) . . ?
N9 C38 O12 125.3(8) . . ?
N9 C38 C37 115.3(8) . . ?
N10 C39 H39 116.7 . . ?
N10 C39 C40 126.5(9) . . ?
C40 C39 H39 116.8 . . ?
C41 C40 C39 118.7(9) . . ?
C45 C40 C39 122.9(8) . . ?
C45 C40 C41 118.2(9) . . ?
C40 C41 H41 119.1 . . ?
C42 C41 C40 121.7(9) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.1(9) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.4 . . ?
C44 C43 C42 119.2(9) . . ?
C44 C43 H43 120.4 . . ?
O14 C44 C45 113.4(8) . . ?
C43 C44 O14 124.9(8) . . ?
C43 C44 C45 121.6(9) . . ?
O13 C45 C40 122.1(8) . . ?
O13 C45 C44 118.5(8) . . ?
C44 C45 C40 119.1(8) . . ?
O14 C46 H46A 109.4 . . ?
O14 C46 H46B 109.5 . . ?
O14 C46 H46C 109.5 . . ?
H46A C46 H46B 109.4 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O21 C49 H49A 109.7 . . ?
O21 C49 H49B 109.7 . . ?
O21 C49 H49C 109.0 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O22 C55 H55A 111.2 . . ?
O22 C55 H55B 108.1 . . ?
O22 C55 H55C 109.2 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.4 . . ?
H55B C55 H55C 109.5 . . ?
O20 C56 H56A 106.9 . . ?
O20 C56 H56B 111.8 . . ?
O20 C56 H56C 109.7 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
H55B O2W H2W 108.9 . . ?
C57 O19 H19A 110.4 . . ?
O19 C57 H57A 108.4 . . ?
O19 C57 H57B 110.7 . . ?
O19 C57 H57C 109.3 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56' O20' H20' 109.5 . . ?
O20' C56' H56D 109.5 . . ?
O20' C56' H56E 109.5 . . ?
O20' C56' H56F 109.5 . . ?
H56D C56' H56E 109.5 . . ?
H56D C56' H56F 109.5 . . ?
H56E C56' H56F 109.5 . . ?
C51 O35 H35A 105.1 . . ?
O35 C51 H51A 110.4 . . ?
O35 C51 H51B 109.4 . . ?
O35 C51 H51C 108.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

