# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1578152'
_audit_update_record             
;
2017-10-05 deposited with the CCDC.
2017-12-14 downloaded from the CCDC.
;
_audit_creation_date             2017-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/8
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C57 H70 Eu4 N12 O23, 2(C H4 O), 5(H2 O)'
_chemical_formula_sum            'C59 H88 Eu4 N12 O30'
_chemical_formula_weight         2053.25
_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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.1944(13)
_cell_length_b                   22.2882(17)
_cell_length_c                   21.5409(18)
_cell_angle_alpha                90
_cell_angle_beta                 103.346(2)
_cell_angle_gamma                90
_cell_volume                     7565.1(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20763
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.689
_shelx_estimated_absorpt_T_min   0.525
_exptl_absorpt_coefficient_mu    3.360
_exptl_absorpt_correction_T_max  0.6883
_exptl_absorpt_correction_T_min  0.5527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4072
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            75835
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_min         3.031
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Xtalab P200'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14453
_reflns_number_total             17191
_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       'CrystalClear-SM Expert 2.1 b42'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.493
_refine_diff_density_min         -1.379
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         17191
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0244
_refine_ls_restrained_S_all      2.478
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0286P)²+8.9601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0606
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O27-O31
 0.85 with sigma of 0.01
 O22-H22
 0.87 with sigma of 0.01
 O23-H23
 0.87 with sigma of 0.01
 C55-H22
 1.884264 with sigma of 0.02
 Eu1-H22
 3.127226 with sigma of 0.02
 C56-H23
 1.900045 with sigma of 0.02
 Eu3-H23
 3.110053 with sigma of 0.02
3.a Riding coordinates:
 O30(H30D,H30E), O31(H31A,H31B)
3.b Free rotating group:
 O26(H26A,H26B), O27(H27A,H27B), O28(H28A,H28B)
3.c Rotating group:
 O20(H20A,H20B), O21(H21A,H21B)
3.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C5(H5), C7(H7), C13(H13), C14(H14), C16(H16), C18(H18),
 C24(H24), C25(H25), C27(H27), C29(H29), C35(H35), C36(H36), C38(H38), C40(H40),
  C47(H47), C52(H52)
3.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C19(H19A,H19B,H19C), C22(H22A,H22B,
 H22C), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C41(H41A,H41B,H41C), C44(H44A,
 H44B,H44C), C45(H45A,H45B,H45C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C),
 C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C59(H59A,H59B,
 H59C), C62(H62A,H62B,H62C)
3.f Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6), O9(H9), O12(H12), O24(H24A), O29(H29A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Eu1 Eu 0.07261(2) 0.83129(2) 0.65880(2) 0.01563(4) Uani 1 1 d D . . . .
Eu2 Eu 0.30619(2) 0.85564(2) 0.63824(2) 0.01511(4) Uani 1 1 d . . . . .
Eu3 Eu 0.39583(2) 0.69128(2) 0.67261(2) 0.01535(4) Uani 1 1 d D . . . .
Eu4 Eu 0.15020(2) 0.66506(2) 0.65983(2) 0.01629(4) Uani 1 1 d . . . . .
O1 O -0.06341(13) 0.86324(10) 0.63780(10) 0.0218(5) Uani 1 1 d . . . . .
O2 O 0.20328(12) 0.88037(9) 0.70010(10) 0.0179(4) Uani 1 1 d . . . . .
O3 O 0.43400(13) 0.94134(11) 0.77646(12) 0.0300(6) Uani 1 1 d . . . . .
H3 H 0.4706 0.9204 0.7646 0.045 Uiso 1 1 calc GR . . . .
O4 O 0.41011(12) 0.78772(9) 0.62150(10) 0.0168(4) Uani 1 1 d . . . . .
O5 O 0.16646(12) 0.82335(9) 0.58697(10) 0.0161(4) Uani 1 1 d . . . . .
O6 O -0.08030(13) 0.84059(11) 0.51442(11) 0.0235(5) Uani 1 1 d . . . . .
H6 H -0.1031 0.8483 0.5448 0.035 Uiso 1 1 calc GR . . . .
O7 O 0.52120(13) 0.65393(10) 0.65938(10) 0.0207(5) Uani 1 1 d . . . . .
O8 O 0.29124(13) 0.65124(9) 0.72375(10) 0.0185(4) Uani 1 1 d . . . . .
O9 O 0.10828(14) 0.60084(11) 0.80829(12) 0.0277(5) Uani 1 1 d . . . . .
H9 H 0.0614 0.6155 0.7894 0.042 Uiso 1 1 calc GR . . . .
O10 O 0.03239(12) 0.72928(9) 0.63148(10) 0.0187(4) Uani 1 1 d . . . . .
O11 O 0.25660(12) 0.68869(9) 0.60214(10) 0.0173(4) Uani 1 1 d . . . . .
O12 O 0.45922(14) 0.65577(11) 0.53371(11) 0.0265(5) Uani 1 1 d . . . . .
H12 H 0.5012 0.6541 0.5650 0.040 Uiso 1 1 calc GR . . . .
O13 O 0.24471(13) 0.94456(10) 0.58386(11) 0.0213(5) Uani 1 1 d . . . . .
O14 O 0.41675(13) 0.91690(10) 0.62305(11) 0.0212(5) Uani 1 1 d . . . . .
O15 O 0.03118(14) 0.60444(10) 0.65392(11) 0.0245(5) Uani 1 1 d . . . . .
O16 O 0.17978(14) 0.56971(10) 0.62049(11) 0.0232(5) Uani 1 1 d . . . . .
O17 O 0.18234(12) 0.75754(9) 0.71364(10) 0.0174(4) Uani 1 1 d . . . . .
O18 O 0.31784(12) 0.77473(9) 0.71053(10) 0.0167(4) Uani 1 1 d . . . . .
O19 O 0.28070(14) 0.77222(11) 0.80403(10) 0.0258(5) Uani 1 1 d . . . . .
O20 O 0.02641(14) 0.78695(11) 0.75680(11) 0.0262(5) Uani 1 1 d . . . . .
H20A H -0.0107 0.8116 0.7699 0.039 Uiso 1 1 d GR . . . .
H20B H 0.0716 0.7817 0.7900 0.039 Uiso 1 1 d GR . . . .
O21 O 0.50553(14) 0.74916(10) 0.75197(11) 0.0251(5) Uani 1 1 d . . . . .
H21A H 0.5533 0.7272 0.7658 0.038 Uiso 1 1 d GR . . . .
H21B H 0.4857 0.7594 0.7865 0.038 Uiso 1 1 d GR . . . .
O22 O 0.08256(14) 0.93593(10) 0.60844(12) 0.0249(5) Uani 1 1 d D . . . .
H22 H 0.1275(11) 0.9458(11) 0.5954(17) 0.037 Uiso 1 1 d DR . . . .
O23 O 0.35984(14) 0.58016(10) 0.64217(11) 0.0247(5) Uani 1 1 d D . . . .
H23 H 0.3065(7) 0.5704(9) 0.6313(18) 0.037 Uiso 1 1 d DR . . . .
N1 N 0.06779(15) 0.91542(12) 0.73572(12) 0.0189(5) Uani 1 1 d . . . . .
N2 N 0.14694(16) 0.93892(12) 0.76965(13) 0.0216(6) Uani 1 1 d . . . . .
N3 N 0.35331(15) 0.91977(12) 0.74839(13) 0.0216(6) Uani 1 1 d . . . . .
N4 N 0.27866(16) 0.82534(12) 0.52151(12) 0.0189(5) Uani 1 1 d . . . . .
N5 N 0.19356(16) 0.82394(12) 0.48578(12) 0.0206(6) Uani 1 1 d . . . . .
N6 N 0.00591(15) 0.83259(12) 0.53771(12) 0.0186(5) Uani 1 1 d . . . . .
N7 N 0.44906(16) 0.62275(12) 0.76735(12) 0.0190(5) Uani 1 1 d . . . . .
N8 N 0.39142(16) 0.60378(12) 0.80352(12) 0.0202(5) Uani 1 1 d . . . . .
N9 N 0.17078(16) 0.61877(12) 0.77747(13) 0.0217(6) Uani 1 1 d . . . . .
N10 N 0.10404(16) 0.67500(12) 0.53973(13) 0.0198(5) Uani 1 1 d . . . . .
N11 N 0.16671(16) 0.66720(12) 0.50430(13) 0.0215(6) Uani 1 1 d . . . . .
N12 N 0.38692(16) 0.66896(12) 0.55506(12) 0.0191(5) Uani 1 1 d . . . . .
C1 C -0.11461(18) 0.88896(14) 0.66927(15) 0.0190(6) Uani 1 1 d . . . . .
C2 C -0.20222(19) 0.87729(15) 0.65055(16) 0.0226(7) Uani 1 1 d . . . . .
H2 H -0.2229 0.8516 0.6151 0.027 Uiso 1 1 calc R . . . .
C3 C -0.25900(19) 0.90204(14) 0.68216(16) 0.0229(7) Uani 1 1 d . . . . .
H3A H -0.3175 0.8921 0.6688 0.027 Uiso 1 1 calc R . . . .
C4 C -0.23236(19) 0.94123(14) 0.73322(16) 0.0224(7) Uani 1 1 d . . . . .
C5 C -0.14619(19) 0.95491(14) 0.75071(16) 0.0222(7) Uani 1 1 d . . . . .
H5 H -0.1272 0.9831 0.7841 0.027 Uiso 1 1 calc R . . . .
C6 C -0.08557(19) 0.92869(14) 0.72098(15) 0.0195(6) Uani 1 1 d . . . . .
C7 C 0.00325(19) 0.94361(14) 0.74736(15) 0.0209(6) Uani 1 1 d . . . . .
H7 H 0.0147 0.9769 0.7755 0.025 Uiso 1 1 calc R . . . .
C8 C -0.2951(2) 0.96765(16) 0.76744(18) 0.0298(8) Uani 1 1 d . . . . .
H8A H -0.3430 0.9848 0.7362 0.045 Uiso 1 1 calc GR . . . .
H8B H -0.2673 0.9992 0.7966 0.045 Uiso 1 1 calc GR . . . .
H8C H -0.3158 0.9361 0.7917 0.045 Uiso 1 1 calc GR . . . .
C9 C 0.20955(18) 0.91825(14) 0.74700(14) 0.0181(6) Uani 1 1 d . . . . .
C10 C 0.29699(19) 0.93968(14) 0.77664(15) 0.0196(6) Uani 1 1 d . . . . .
C11 C 0.3154(2) 0.98012(15) 0.83331(16) 0.0255(7) Uani 1 1 d . . . . .
H11A H 0.3576 0.9612 0.8678 0.038 Uiso 1 1 calc GR . . . .
H11B H 0.2631 0.9874 0.8476 0.038 Uiso 1 1 calc GR . . . .
H11C H 0.3378 1.0183 0.8217 0.038 Uiso 1 1 calc GR . . . .
C12 C 0.45908(18) 0.79743(13) 0.57956(14) 0.0166(6) Uani 1 1 d . . . . .
C13 C 0.54731(18) 0.79096(14) 0.59880(15) 0.0195(6) Uani 1 1 d . . . . .
H13 H 0.5723 0.7790 0.6413 0.023 Uiso 1 1 calc R . . . .
C14 C 0.59882(19) 0.80172(14) 0.55661(16) 0.0224(7) Uani 1 1 d . . . . .
H14 H 0.6585 0.7977 0.5715 0.027 Uiso 1 1 calc R . . . .
C15 C 0.5661(2) 0.81817(14) 0.49320(16) 0.0212(7) Uani 1 1 d . . . . .
C16 C 0.4784(2) 0.82273(14) 0.47320(15) 0.0214(6) Uani 1 1 d . . . . .
H16 H 0.4540 0.8325 0.4299 0.026 Uiso 1 1 calc R . . . .
C17 C 0.42469(19) 0.81326(14) 0.51511(15) 0.0184(6) Uani 1 1 d . . . . .
C18 C 0.33364(19) 0.81670(14) 0.48764(15) 0.0189(6) Uani 1 1 d . . . . .
H18 H 0.3140 0.8124 0.4428 0.023 Uiso 1 1 calc R . . . .
C19 C 0.6226(2) 0.82925(17) 0.44769(18) 0.0296(8) Uani 1 1 d . . . . .
H19A H 0.6223 0.8721 0.4375 0.044 Uiso 1 1 calc GR . . . .
H19B H 0.6016 0.8063 0.4084 0.044 Uiso 1 1 calc GR . . . .
H19C H 0.6806 0.8166 0.4676 0.044 Uiso 1 1 calc GR . . . .
C20 C 0.14266(19) 0.82382(13) 0.52449(14) 0.0178(6) Uani 1 1 d . . . . .
C21 C 0.04994(19) 0.82756(14) 0.49517(15) 0.0187(6) Uani 1 1 d . . . . .
C22 C 0.0151(2) 0.82852(18) 0.42494(16) 0.0299(8) Uani 1 1 d . . . . .
H22A H 0.0211 0.7887 0.4073 0.045 Uiso 1 1 calc GR . . . .
H22B H 0.0463 0.8579 0.4054 0.045 Uiso 1 1 calc GR . . . .
H22C H -0.0451 0.8396 0.4158 0.045 Uiso 1 1 calc GR . . . .
C23 C 0.59266(19) 0.63683(14) 0.69885(15) 0.0203(6) Uani 1 1 d . . . . .
C24 C 0.6703(2) 0.64575(15) 0.68048(16) 0.0237(7) Uani 1 1 d . . . . .
H24 H 0.6696 0.6642 0.6406 0.028 Uiso 1 1 calc R . . . .
C25 C 0.7471(2) 0.62831(15) 0.71913(17) 0.0260(7) Uani 1 1 d . . . . .
H25 H 0.7981 0.6361 0.7058 0.031 Uiso 1 1 calc R . . . .
C26 C 0.75126(19) 0.59925(15) 0.77770(16) 0.0240(7) Uani 1 1 d . . . . .
C27 C 0.67548(19) 0.59016(14) 0.79551(15) 0.0226(7) Uani 1 1 d . . . . .
H27 H 0.6769 0.5699 0.8345 0.027 Uiso 1 1 calc R . . . .
C28 C 0.59583(19) 0.60950(14) 0.75862(15) 0.0203(6) Uani 1 1 d . . . . .
C29 C 0.52292(19) 0.59866(14) 0.78593(15) 0.0209(6) Uani 1 1 d . . . . .
H29 H 0.5305 0.5713 0.8206 0.025 Uiso 1 1 calc R . . . .
C30 C 0.8343(2) 0.57797(17) 0.81882(18) 0.0314(8) Uani 1 1 d . . . . .
H30A H 0.8404 0.5348 0.8126 0.047 Uiso 1 1 calc GR . . . .
H30B H 0.8354 0.5859 0.8637 0.047 Uiso 1 1 calc GR . . . .
H30C H 0.8812 0.5993 0.8069 0.047 Uiso 1 1 calc GR . . . .
C31 C 0.31445(19) 0.62071(14) 0.77706(14) 0.0174(6) Uani 1 1 d . . . . .
C32 C 0.24541(19) 0.60294(14) 0.80867(15) 0.0191(6) Uani 1 1 d . . . . .
C33 C 0.2624(2) 0.56978(15) 0.87037(15) 0.0240(7) Uani 1 1 d . . . . .
H33A H 0.2344 0.5903 0.9001 0.036 Uiso 1 1 calc GR . . . .
H33B H 0.3237 0.5684 0.8885 0.036 Uiso 1 1 calc GR . . . .
H33C H 0.2403 0.5288 0.8631 0.036 Uiso 1 1 calc GR . . . .
C34 C -0.04154(19) 0.71460(14) 0.59160(15) 0.0201(6) Uani 1 1 d . . . . .
C35 C -0.11840(19) 0.72438(14) 0.60998(16) 0.0230(7) Uani 1 1 d . . . . .
H35 H -0.1175 0.7410 0.6508 0.028 Uiso 1 1 calc R . . . .
C36 C -0.19551(19) 0.71006(15) 0.56924(17) 0.0262(7) Uani 1 1 d . . . . .
H36 H -0.2462 0.7163 0.5834 0.031 Uiso 1 1 calc R . . . .
C37 C -0.2012(2) 0.68701(15) 0.50857(18) 0.0273(8) Uani 1 1 d . . . . .
C38 C -0.1257(2) 0.67898(15) 0.48926(17) 0.0257(7) Uani 1 1 d . . . . .
H38 H -0.1279 0.6651 0.4472 0.031 Uiso 1 1 calc R . . . .
C39 C -0.04621(19) 0.69078(14) 0.53015(16) 0.0213(7) Uani 1 1 d . . . . .
C40 C 0.0283(2) 0.68026(14) 0.50470(16) 0.0216(7) Uani 1 1 d . . . . .
H40 H 0.0207 0.6771 0.4597 0.026 Uiso 1 1 calc R . . . .
C41 C -0.2857(2) 0.67155(19) 0.4652(2) 0.0389(9) Uani 1 1 d . . . . .
H41A H -0.2954 0.6282 0.4668 0.058 Uiso 1 1 calc GR . . . .
H41B H -0.2856 0.6833 0.4214 0.058 Uiso 1 1 calc GR . . . .
H41C H -0.3309 0.6930 0.4792 0.058 Uiso 1 1 calc GR . . . .
C42 C 0.24225(19) 0.67486(13) 0.54187(15) 0.0187(6) Uani 1 1 d . . . . .
C43 C 0.3163(2) 0.66490(15) 0.51344(15) 0.0219(7) Uani 1 1 d . . . . .
C44 C 0.3072(2) 0.6478(2) 0.44512(17) 0.0389(10) Uani 1 1 d . . . . .
H44A H 0.3606 0.6558 0.4325 0.058 Uiso 1 1 calc GR . . . .
H44B H 0.2615 0.6715 0.4183 0.058 Uiso 1 1 calc GR . . . .
H44C H 0.2935 0.6050 0.4397 0.058 Uiso 1 1 calc GR . . . .
C45 C 0.2056(2) 1.01955(17) 0.50484(17) 0.0319(8) Uani 1 1 d . . . . .
H45A H 0.1616 0.9933 0.4801 0.048 Uiso 1 1 calc GR . . . .
H45B H 0.2320 1.0425 0.4758 0.048 Uiso 1 1 calc GR . . . .
H45C H 0.1801 1.0472 0.5304 0.048 Uiso 1 1 calc GR . . . .
C46 C 0.27184(19) 0.98218(14) 0.54817(14) 0.0192(6) Uani 1 1 d . . . . .
C47 C 0.3570(2) 0.99067(14) 0.54777(15) 0.0220(7) Uani 1 1 d . . . . .
H47 H 0.3697 1.0198 0.5192 0.026 Uiso 1 1 calc R . . . .
C48 C 0.42539(19) 0.95971(14) 0.58603(15) 0.0189(6) Uani 1 1 d . . . . .
C49 C 0.51504(19) 0.97624(15) 0.58519(16) 0.0243(7) Uani 1 1 d . . . . .
H49A H 0.5471 0.9844 0.6288 0.036 Uiso 1 1 calc GR . . . .
H49B H 0.5149 1.0121 0.5589 0.036 Uiso 1 1 calc GR . . . .
H49C H 0.5417 0.9430 0.5673 0.036 Uiso 1 1 calc GR . . . .
C50 C -0.0951(2) 0.55014(17) 0.61411(19) 0.0322(8) Uani 1 1 d . . . . .
H50A H -0.1058 0.5490 0.6571 0.048 Uiso 1 1 calc GR . . . .
H50B H -0.1121 0.5119 0.5925 0.048 Uiso 1 1 calc GR . . . .
H50C H -0.1280 0.5828 0.5897 0.048 Uiso 1 1 calc GR . . . .
C51 C -0.0015(2) 0.56061(15) 0.61880(16) 0.0251(7) Uani 1 1 d . . . . .
C52 C 0.0440(2) 0.52392(16) 0.58617(17) 0.0294(8) Uani 1 1 d . . . . .
H52 H 0.0138 0.4933 0.5597 0.035 Uiso 1 1 calc R . . . .
C53 C 0.1313(2) 0.52913(15) 0.58975(16) 0.0266(7) Uani 1 1 d . . . . .
C54 C 0.1739(3) 0.48357(19) 0.5560(2) 0.0457(11) Uani 1 1 d . . . . .
H54A H 0.2027 0.5042 0.5267 0.069 Uiso 1 1 calc GR . . . .
H54B H 0.1312 0.4561 0.5318 0.069 Uiso 1 1 calc GR . . . .
H54C H 0.2156 0.4608 0.5874 0.069 Uiso 1 1 calc GR . . . .
C55 C 0.0180(2) 0.97793(18) 0.5846(2) 0.0382(9) Uani 1 1 d D . . . .
H55A H -0.0195 0.9621 0.5456 0.057 Uiso 1 1 calc GR . . . .
H55B H 0.0435 1.0156 0.5748 0.057 Uiso 1 1 calc GR . . . .
H55C H -0.0151 0.9853 0.6166 0.057 Uiso 1 1 calc GR . . . .
C56 C 0.4090(3) 0.53321(19) 0.6239(3) 0.0502(11) Uani 1 1 d D . . . .
H56A H 0.4002 0.5327 0.5773 0.075 Uiso 1 1 calc GR . . . .
H56B H 0.3914 0.4946 0.6384 0.075 Uiso 1 1 calc GR . . . .
H56C H 0.4692 0.5400 0.6432 0.075 Uiso 1 1 calc GR . . . .
C61 C 0.26101(18) 0.76833(13) 0.74479(14) 0.0182(6) Uani 1 1 d . . . . .
O24 O 0.44835(16) 0.76872(14) 0.85169(13) 0.0412(7) Uani 1 1 d . . . . .
H24A H 0.3958 0.7751 0.8420 0.062 Uiso 1 1 calc GR . . . .
C59 C 0.4901(3) 0.8189(2) 0.8826(2) 0.0509(12) Uani 1 1 d . . . . .
H59A H 0.4569 0.8550 0.8677 0.076 Uiso 1 1 calc GR . . . .
H59B H 0.5462 0.8223 0.8732 0.076 Uiso 1 1 calc GR . . . .
H59C H 0.4964 0.8147 0.9288 0.076 Uiso 1 1 calc GR . . . .
O26 O 0.53359(15) 0.87059(11) 0.72703(12) 0.0310(6) Uani 1 1 d . . . . .
H26A H 0.5239 0.8327 0.7321 0.046 Uiso 1 1 d G . . . .
H26B H 0.5106 0.8811 0.6880 0.046 Uiso 1 1 d G . . . .
O27 O 0.14796(16) 0.75422(17) 0.85809(13) 0.0492(8) Uani 1 1 d D . . . .
H27A H 0.1568 0.7317 0.8920 0.074 Uiso 1 1 d G . . . .
H27B H 0.1939 0.7558 0.8437 0.074 Uiso 1 1 d G . . . .
O28 O 0.97421(16) 0.66362(12) 0.74920(13) 0.0344(6) Uani 1 1 d . . . . .
H28A H 0.9830 0.7021 0.7499 0.052 Uiso 1 1 d G . . . .
H28B H 0.9674 0.6504 0.7103 0.052 Uiso 1 1 d G . . . .
O29 O 0.67883(18) 0.73831(14) 0.80863(15) 0.0468(7) Uani 1 1 d . . . . .
H29A H 0.6950 0.7031 0.8042 0.070 Uiso 1 1 calc GR . . . .
C62 C 0.7341(4) 0.7797(2) 0.7879(3) 0.0712(16) Uani 1 1 d . . . . .
H62A H 0.7294 0.7747 0.7420 0.107 Uiso 1 1 calc GR . . . .
H62B H 0.7928 0.7721 0.8110 0.107 Uiso 1 1 calc GR . . . .
H62C H 0.7182 0.8208 0.7964 0.107 Uiso 1 1 calc GR . . . .
O30 O -0.09353(19) 0.40071(14) 0.60691(14) 0.0480(7) Uani 1 1 d . . . . .
H30D H -0.1042 0.3715 0.6307 0.072 Uiso 1 1 d R . . . .
H30E H -0.1317 0.4286 0.6045 0.072 Uiso 1 1 d R . . . .
O31 O -0.0551(2) 0.84160(17) 0.84131(17) 0.0643(10) Uani 1 1 d D . . . .
H31A H -0.1004 0.8212 0.8241 0.097 Uiso 1 1 d R . . . .
H31B H -0.0652 0.8797 0.8348 0.097 Uiso 1 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
Eu1 Eu2 3.9461(4) . ?
Eu1 Eu4 3.9108(3) . ?
Eu1 O1 2.259(2) . ?
Eu1 O2 2.366(2) . ?
Eu1 O5 2.413(2) . ?
Eu1 O10 2.401(2) . ?
Eu1 O17 2.507(2) . ?
Eu1 O20 2.593(2) . ?
Eu1 O22 2.593(2) . ?
Eu1 N1 2.515(3) . ?
Eu1 N6 2.583(3) . ?
Eu1 C9 3.215(3) . ?
Eu2 Eu3 3.9472(3) . ?
Eu2 O2 2.425(2) . ?
Eu2 O4 2.353(2) . ?
Eu2 O5 2.3884(19) . ?
Eu2 O13 2.398(2) . ?
Eu2 O14 2.334(2) . ?
Eu2 O18 2.361(2) . ?
Eu2 N3 2.724(3) . ?
Eu2 N4 2.542(3) . ?
Eu2 C20 3.244(3) . ?
Eu2 C61 3.220(3) . ?
Eu3 Eu4 3.9668(4) . ?
Eu3 O4 2.450(2) . ?
Eu3 O7 2.272(2) . ?
Eu3 O8 2.396(2) . ?
Eu3 O11 2.411(2) . ?
Eu3 O18 2.490(2) . ?
Eu3 O21 2.518(2) . ?
Eu3 O23 2.594(2) . ?
Eu3 N7 2.535(3) . ?
Eu3 N12 2.552(3) . ?
Eu3 C31 3.262(3) . ?
Eu4 O8 2.399(2) . ?
Eu4 O10 2.350(2) . ?
Eu4 O11 2.404(2) . ?
Eu4 O15 2.333(2) . ?
Eu4 O16 2.377(2) . ?
Eu4 O17 2.363(2) . ?
Eu4 N9 2.685(3) . ?
Eu4 N10 2.531(3) . ?
Eu4 C42 3.236(3) . ?
Eu4 C61 3.218(3) . ?
O1 C1 1.317(4) . ?
O2 C9 1.303(4) . ?
O3 H3 0.8400 . ?
O3 N3 1.393(3) . ?
O4 C12 1.350(4) . ?
O5 C20 1.312(4) . ?
O6 H6 0.8400 . ?
O6 N6 1.382(3) . ?
O7 C23 1.324(4) . ?
O8 C31 1.313(4) . ?
O9 H9 0.8400 . ?
O9 N9 1.391(3) . ?
O10 C34 1.343(3) . ?
O11 C42 1.302(4) . ?
O12 H12 0.8400 . ?
O12 N12 1.385(3) . ?
O13 C46 1.282(4) . ?
O14 C48 1.272(4) . ?
O15 C51 1.274(4) . ?
O16 C53 1.278(4) . ?
O17 C61 1.318(3) . ?
O18 C61 1.314(4) . ?
O19 C61 1.245(4) . ?
O20 H20A 0.9052 . ?
O20 H20B 0.9053 . ?
O21 H21A 0.9053 . ?
O21 H21B 0.9063 . ?
O22 H22 0.867(9) . ?
O22 C55 1.410(4) . ?
O23 H23 0.869(9) . ?
O23 C56 1.425(5) . ?
N1 N2 1.421(3) . ?
N1 C7 1.293(4) . ?
N2 C9 1.306(4) . ?
N3 C10 1.286(4) . ?
N4 N5 1.415(3) . ?
N4 C18 1.289(4) . ?
N5 C20 1.301(4) . ?
N6 C21 1.289(4) . ?
N7 N8 1.412(4) . ?
N7 C29 1.288(4) . ?
N8 C31 1.301(4) . ?
N9 C32 1.289(4) . ?
N10 N11 1.414(4) . ?
N10 C40 1.289(4) . ?
N11 C42 1.313(4) . ?
N12 C43 1.283(4) . ?
C1 C2 1.407(4) . ?
C1 C6 1.416(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(5) . ?
C3 H3A 0.9500 . ?
C3 C4 1.393(5) . ?
C4 C5 1.393(4) . ?
C4 C8 1.506(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.416(4) . ?
C6 C7 1.458(4) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.491(4) . ?
C10 C11 1.491(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.400(4) . ?
C12 C17 1.416(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(5) . ?
C15 C16 1.390(4) . ?
C15 C19 1.508(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.407(4) . ?
C17 C18 1.459(4) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.491(4) . ?
C21 C22 1.488(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.416(5) . ?
C23 C28 1.415(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.406(5) . ?
C26 C27 1.383(5) . ?
C26 C30 1.506(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.417(4) . ?
C28 C29 1.456(4) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.491(4) . ?
C32 C33 1.490(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.408(4) . ?
C34 C39 1.412(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(5) . ?
C37 C38 1.391(5) . ?
C37 C41 1.508(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.407(4) . ?
C39 C40 1.455(5) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.484(5) . ?
C43 C44 1.494(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C46 1.501(4) . ?
C46 C47 1.395(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.400(4) . ?
C48 C49 1.502(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C51 1.514(5) . ?
C51 C52 1.394(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.404(5) . ?
C53 C54 1.506(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
O24 H24A 0.8400 . ?
O24 C59 1.393(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
O26 H26A 0.8701 . ?
O26 H26B 0.8702 . ?
O27 H27A 0.8700 . ?
O27 H27B 0.8700 . ?
O28 H28A 0.8699 . ?
O28 H28B 0.8700 . ?
O29 H29A 0.8400 . ?
O29 C62 1.428(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
O30 H30D 0.8699 . ?
O30 H30E 0.8702 . ?
O31 H31A 0.8700 . ?
O31 H31B 0.8703 . ?

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
Eu4 Eu1 Eu2 79.392(5) . . ?
O1 Eu1 Eu2 148.19(6) . . ?
O1 Eu1 Eu4 126.65(6) . . ?
O1 Eu1 O2 132.51(8) . . ?
O1 Eu1 O5 128.62(7) . . ?
O1 Eu1 O10 93.01(7) . . ?
O1 Eu1 O17 148.57(7) . . ?
O1 Eu1 O20 80.32(8) . . ?
O1 Eu1 O22 77.56(8) . . ?
O1 Eu1 N1 73.73(8) . . ?
O1 Eu1 N6 68.48(8) . . ?
O1 Eu1 C9 115.84(8) . . ?
O2 Eu1 Eu2 35.04(5) . . ?
O2 Eu1 Eu4 100.23(5) . . ?
O2 Eu1 O5 68.53(7) . . ?
O2 Eu1 O10 134.31(7) . . ?
O2 Eu1 O17 69.56(7) . . ?
O2 Eu1 O20 105.74(7) . . ?
O2 Eu1 O22 66.73(7) . . ?
O2 Eu1 N1 64.45(7) . . ?
O2 Eu1 N6 120.26(8) . . ?
O2 Eu1 C9 20.62(7) . . ?
O5 Eu1 Eu2 34.52(5) . . ?
O5 Eu1 Eu4 71.64(5) . . ?
O5 Eu1 O17 76.77(7) . . ?
O5 Eu1 O20 146.84(7) . . ?
O5 Eu1 O22 71.85(7) . . ?
O5 Eu1 N1 126.66(8) . . ?
O5 Eu1 N6 62.07(7) . . ?
O5 Eu1 C9 88.43(7) . . ?
O10 Eu1 Eu2 108.40(5) . . ?
O10 Eu1 Eu4 34.18(5) . . ?
O10 Eu1 O5 87.06(7) . . ?
O10 Eu1 O17 67.49(7) . . ?
O10 Eu1 O20 74.07(7) . . ?
O10 Eu1 O22 142.08(7) . . ?
O10 Eu1 N1 145.04(8) . . ?
O10 Eu1 N6 74.72(8) . . ?
O10 Eu1 C9 145.77(7) . . ?
O17 Eu1 Eu2 63.23(5) . . ?
O17 Eu1 Eu4 35.35(5) . . ?
O17 Eu1 O20 70.90(7) . . ?
O17 Eu1 O22 132.93(7) . . ?
O17 Eu1 N1 107.75(7) . . ?
O17 Eu1 N6 124.67(7) . . ?
O17 Eu1 C9 78.44(7) . . ?
O20 Eu1 Eu2 127.45(5) . . ?
O20 Eu1 Eu4 77.70(5) . . ?
O20 Eu1 O22 137.82(7) . . ?
O20 Eu1 C9 92.17(8) . . ?
O22 Eu1 Eu2 71.07(5) . . ?
O22 Eu1 Eu4 143.48(5) . . ?
O22 Eu1 C9 66.68(8) . . ?
N1 Eu1 Eu2 98.49(6) . . ?
N1 Eu1 Eu4 139.58(6) . . ?
N1 Eu1 O20 71.89(8) . . ?
N1 Eu1 O22 67.63(8) . . ?
N1 Eu1 N6 125.98(8) . . ?
N1 Eu1 C9 44.23(8) . . ?
N6 Eu1 Eu2 94.21(6) . . ?
N6 Eu1 Eu4 94.32(6) . . ?
N6 Eu1 O20 133.99(8) . . ?
N6 Eu1 O22 67.62(8) . . ?
N6 Eu1 C9 131.35(8) . . ?
C9 Eu1 Eu2 55.61(6) . . ?
C9 Eu1 Eu4 113.01(5) . . ?
Eu1 Eu2 Eu3 99.898(6) . . ?
O2 Eu2 Eu1 34.06(5) . . ?
O2 Eu2 Eu3 112.18(5) . . ?
O2 Eu2 N3 59.47(7) . . ?
O2 Eu2 N4 128.18(7) . . ?
O2 Eu2 C20 85.41(7) . . ?
O2 Eu2 C61 56.47(7) . . ?
O4 Eu2 Eu1 131.83(5) . . ?
O4 Eu2 Eu3 35.55(5) . . ?
O4 Eu2 O2 146.83(7) . . ?
O4 Eu2 O5 111.72(7) . . ?
O4 Eu2 O13 133.45(7) . . ?
O4 Eu2 O18 70.03(7) . . ?
O4 Eu2 N3 113.87(7) . . ?
O4 Eu2 N4 69.25(7) . . ?
O4 Eu2 C20 103.39(7) . . ?
O4 Eu2 C61 90.50(7) . . ?
O5 Eu2 Eu1 34.92(5) . . ?
O5 Eu2 Eu3 94.31(5) . . ?
O5 Eu2 O2 67.96(7) . . ?
O5 Eu2 O13 77.35(7) . . ?
O5 Eu2 N3 127.30(7) . . ?
O5 Eu2 N4 62.05(7) . . ?
O5 Eu2 C20 20.57(7) . . ?
O5 Eu2 C61 78.50(7) . . ?
O13 Eu2 Eu1 82.41(5) . . ?
O13 Eu2 Eu3 162.12(5) . . ?
O13 Eu2 O2 79.65(7) . . ?
O13 Eu2 N3 89.61(8) . . ?
O13 Eu2 N4 77.18(8) . . ?
O13 Eu2 C20 68.73(7) . . ?
O13 Eu2 C61 135.29(7) . . ?
O14 Eu2 Eu1 151.94(5) . . ?
O14 Eu2 Eu3 107.96(5) . . ?
O14 Eu2 O2 126.22(7) . . ?
O14 Eu2 O4 75.87(7) . . ?
O14 Eu2 O5 141.91(7) . . ?
O14 Eu2 O13 72.15(7) . . ?
O14 Eu2 O18 126.30(7) . . ?
O14 Eu2 N3 75.25(8) . . ?
O14 Eu2 N4 88.95(8) . . ?
O14 Eu2 C20 122.74(8) . . ?
O14 Eu2 C61 139.59(7) . . ?
O18 Eu2 Eu1 75.75(5) . . ?
O18 Eu2 Eu3 36.64(5) . . ?
O18 Eu2 O2 76.80(7) . . ?
O18 Eu2 O5 89.87(7) . . ?
O18 Eu2 O13 156.07(7) . . ?
O18 Eu2 N3 82.11(8) . . ?
O18 Eu2 N4 114.74(8) . . ?
O18 Eu2 C20 104.96(7) . . ?
O18 Eu2 C61 20.79(7) . . ?
N3 Eu2 Eu1 93.30(5) . . ?
N3 Eu2 Eu3 107.86(6) . . ?
N3 Eu2 C20 142.04(8) . . ?
N3 Eu2 C61 76.13(8) . . ?
N4 Eu2 Eu1 96.93(6) . . ?
N4 Eu2 Eu3 84.94(6) . . ?
N4 Eu2 N3 162.01(8) . . ?
N4 Eu2 C20 42.99(8) . . ?
N4 Eu2 C61 121.86(8) . . ?
C20 Eu2 Eu1 54.42(6) . . ?
C20 Eu2 Eu3 98.02(5) . . ?
C61 Eu2 Eu1 57.01(5) . . ?
C61 Eu2 Eu3 55.91(5) . . ?
C61 Eu2 C20 97.25(8) . . ?
Eu2 Eu3 Eu4 78.708(5) . . ?
O4 Eu3 Eu2 33.93(5) . . ?
O4 Eu3 Eu4 107.17(5) . . ?
O4 Eu3 O18 66.40(7) . . ?
O4 Eu3 O21 74.37(7) . . ?
O4 Eu3 O23 139.74(7) . . ?
O4 Eu3 N7 147.18(8) . . ?
O4 Eu3 N12 73.42(8) . . ?
O4 Eu3 C31 145.88(7) . . ?
O7 Eu3 Eu2 128.10(5) . . ?
O7 Eu3 Eu4 148.00(6) . . ?
O7 Eu3 O4 94.89(7) . . ?
O7 Eu3 O8 131.93(7) . . ?
O7 Eu3 O11 130.17(7) . . ?
O7 Eu3 O18 148.27(7) . . ?
O7 Eu3 O21 76.24(8) . . ?
O7 Eu3 O23 76.92(7) . . ?
O7 Eu3 N7 74.50(8) . . ?
O7 Eu3 N12 69.61(8) . . ?
O7 Eu3 C31 115.14(8) . . ?
O8 Eu3 Eu2 99.40(5) . . ?
O8 Eu3 Eu4 34.20(5) . . ?
O8 Eu3 O4 133.11(7) . . ?
O8 Eu3 O11 67.84(7) . . ?
O8 Eu3 O18 70.21(7) . . ?
O8 Eu3 O21 109.97(7) . . ?
O8 Eu3 O23 67.61(7) . . ?
O8 Eu3 N7 63.30(7) . . ?
O8 Eu3 N12 119.97(8) . . ?
O8 Eu3 C31 20.33(7) . . ?
O11 Eu3 Eu2 69.76(5) . . ?
O11 Eu3 Eu4 34.47(5) . . ?
O11 Eu3 O4 84.81(7) . . ?
O11 Eu3 O18 75.69(7) . . ?
O11 Eu3 O21 148.26(7) . . ?
O11 Eu3 O23 72.24(7) . . ?
O11 Eu3 N7 125.96(8) . . ?
O11 Eu3 N12 62.61(8) . . ?
O11 Eu3 C31 87.41(7) . . ?
O18 Eu3 Eu2 34.48(5) . . ?
O18 Eu3 Eu4 63.66(5) . . ?
O18 Eu3 O21 74.12(7) . . ?
O18 Eu3 O23 134.02(7) . . ?
O18 Eu3 N7 106.86(8) . . ?
O18 Eu3 N12 123.67(7) . . ?
O18 Eu3 C31 79.49(7) . . ?
O21 Eu3 Eu2 79.81(5) . . ?
O21 Eu3 Eu4 131.43(6) . . ?
O21 Eu3 O23 137.99(7) . . ?
O21 Eu3 N7 72.95(8) . . ?
O21 Eu3 N12 130.01(8) . . ?
O21 Eu3 C31 96.48(8) . . ?
O23 Eu3 Eu2 141.94(5) . . ?
O23 Eu3 Eu4 71.25(5) . . ?
O23 Eu3 C31 67.11(8) . . ?
N7 Eu3 Eu2 138.77(6) . . ?
N7 Eu3 Eu4 96.68(6) . . ?
N7 Eu3 O23 69.09(8) . . ?
N7 Eu3 N12 127.74(8) . . ?
N7 Eu3 C31 43.19(8) . . ?
N12 Eu3 Eu2 93.48(6) . . ?
N12 Eu3 Eu4 94.38(6) . . ?
N12 Eu3 O23 66.74(8) . . ?
N12 Eu3 C31 130.63(8) . . ?
C31 Eu3 Eu2 112.78(5) . . ?
C31 Eu3 Eu4 54.45(5) . . ?
Eu1 Eu4 Eu3 100.168(5) . . ?
O8 Eu4 Eu1 112.76(5) . . ?
O8 Eu4 Eu3 34.15(5) . . ?
O8 Eu4 O11 67.90(7) . . ?
O8 Eu4 N9 60.96(7) . . ?
O8 Eu4 N10 127.97(8) . . ?
O8 Eu4 C42 84.79(7) . . ?
O8 Eu4 C61 55.47(7) . . ?
O10 Eu4 Eu1 35.02(5) . . ?
O10 Eu4 Eu3 132.01(5) . . ?
O10 Eu4 O8 146.66(7) . . ?
O10 Eu4 O11 111.59(7) . . ?
O10 Eu4 O16 132.08(7) . . ?
O10 Eu4 O17 70.73(7) . . ?
O10 Eu4 N9 113.32(8) . . ?
O10 Eu4 N10 69.55(8) . . ?
O10 Eu4 C42 104.38(7) . . ?
O10 Eu4 C61 91.42(7) . . ?
O11 Eu4 Eu1 93.28(5) . . ?
O11 Eu4 Eu3 34.58(5) . . ?
O11 Eu4 N9 128.64(7) . . ?
O11 Eu4 N10 61.99(7) . . ?
O11 Eu4 C42 20.67(7) . . ?
O11 Eu4 C61 76.41(7) . . ?
O15 Eu4 Eu1 106.74(6) . . ?
O15 Eu4 Eu3 153.09(6) . . ?
O15 Eu4 O8 128.47(7) . . ?
O15 Eu4 O10 74.19(8) . . ?
O15 Eu4 O11 141.30(8) . . ?
O15 Eu4 O16 72.23(8) . . ?
O15 Eu4 O17 128.13(8) . . ?
O15 Eu4 N9 75.52(8) . . ?
O15 Eu4 N10 87.11(8) . . ?
O15 Eu4 C42 121.38(8) . . ?
O15 Eu4 C61 142.24(8) . . ?
O16 Eu4 Eu1 159.37(5) . . ?
O16 Eu4 Eu3 82.82(5) . . ?
O16 Eu4 O8 81.16(7) . . ?
O16 Eu4 O11 77.53(7) . . ?
O16 Eu4 N9 90.09(8) . . ?
O16 Eu4 N10 75.54(8) . . ?
O16 Eu4 C42 67.25(8) . . ?
O16 Eu4 C61 135.27(7) . . ?
O17 Eu4 Eu1 37.86(5) . . ?
O17 Eu4 Eu3 74.55(5) . . ?
O17 Eu4 O8 75.98(7) . . ?
O17 Eu4 O11 87.67(7) . . ?
O17 Eu4 O16 156.19(7) . . ?
O17 Eu4 N9 84.66(8) . . ?
O17 Eu4 N10 113.86(8) . . ?
O17 Eu4 C42 103.71(7) . . ?
O17 Eu4 C61 20.97(7) . . ?
N9 Eu4 Eu1 109.83(6) . . ?
N9 Eu4 Eu3 94.99(5) . . ?
N9 Eu4 C42 141.97(8) . . ?
N9 Eu4 C61 78.85(8) . . ?
N10 Eu4 Eu1 83.83(6) . . ?
N10 Eu4 Eu3 96.48(6) . . ?
N10 Eu4 N9 160.28(8) . . ?
N10 Eu4 C42 43.33(8) . . ?
N10 Eu4 C61 120.87(8) . . ?
C42 Eu4 Eu1 97.89(5) . . ?
C42 Eu4 Eu3 53.72(5) . . ?
C61 Eu4 Eu1 57.43(5) . . ?
C61 Eu4 Eu3 55.70(5) . . ?
C61 Eu4 C42 95.79(8) . . ?
C1 O1 Eu1 137.27(19) . . ?
Eu1 O2 Eu2 110.90(8) . . ?
C9 O2 Eu1 119.61(18) . . ?
C9 O2 Eu2 129.28(18) . . ?
N3 O3 H3 109.5 . . ?
Eu2 O4 Eu3 110.53(8) . . ?
C12 O4 Eu2 123.43(17) . . ?
C12 O4 Eu3 124.90(17) . . ?
Eu2 O5 Eu1 110.56(8) . . ?
C20 O5 Eu1 125.31(18) . . ?
C20 O5 Eu2 119.65(18) . . ?
N6 O6 H6 109.5 . . ?
C23 O7 Eu3 134.3(2) . . ?
Eu3 O8 Eu4 111.64(8) . . ?
C31 O8 Eu3 120.34(18) . . ?
C31 O8 Eu4 127.65(18) . . ?
N9 O9 H9 109.5 . . ?
Eu4 O10 Eu1 110.80(8) . . ?
C34 O10 Eu1 122.61(18) . . ?
C34 O10 Eu4 124.62(18) . . ?
Eu4 O11 Eu3 110.95(8) . . ?
C42 O11 Eu3 124.01(18) . . ?
C42 O11 Eu4 118.63(18) . . ?
N12 O12 H12 109.5 . . ?
C46 O13 Eu2 132.25(19) . . ?
C48 O14 Eu2 136.54(19) . . ?
C51 O15 Eu4 134.5(2) . . ?
C53 O16 Eu4 131.9(2) . . ?
Eu4 O17 Eu1 106.79(7) . . ?
C61 O17 Eu1 128.10(18) . . ?
C61 O17 Eu4 119.11(18) . . ?
Eu2 O18 Eu3 108.88(8) . . ?
C61 O18 Eu2 119.58(18) . . ?
C61 O18 Eu3 125.27(18) . . ?
Eu1 O20 H20A 111.0 . . ?
Eu1 O20 H20B 111.1 . . ?
H20A O20 H20B 107.8 . . ?
Eu3 O21 H21A 111.2 . . ?
Eu3 O21 H21B 111.0 . . ?
H21A O21 H21B 107.7 . . ?
Eu1 O22 H22 120.1(13) . . ?
C55 O22 Eu1 129.6(2) . . ?
C55 O22 H22 108.8(13) . . ?
Eu3 O23 H23 117.3(13) . . ?
C56 O23 Eu3 131.6(2) . . ?
C56 O23 H23 109.0(13) . . ?
N2 N1 Eu1 116.88(18) . . ?
C7 N1 Eu1 129.8(2) . . ?
C7 N1 N2 113.3(3) . . ?
C9 N2 N1 111.3(2) . . ?
O3 N3 Eu2 127.27(19) . . ?
C10 N3 Eu2 120.42(19) . . ?
C10 N3 O3 111.8(3) . . ?
N5 N4 Eu2 118.06(18) . . ?
C18 N4 Eu2 127.8(2) . . ?
C18 N4 N5 113.7(3) . . ?
C20 N5 N4 109.5(2) . . ?
O6 N6 Eu1 121.34(18) . . ?
C21 N6 Eu1 123.09(19) . . ?
C21 N6 O6 115.6(2) . . ?
N8 N7 Eu3 118.65(17) . . ?
C29 N7 Eu3 128.3(2) . . ?
C29 N7 N8 112.9(3) . . ?
C31 N8 N7 111.1(2) . . ?
O9 N9 Eu4 127.97(18) . . ?
C32 N9 Eu4 119.6(2) . . ?
C32 N9 O9 111.7(3) . . ?
N11 N10 Eu4 117.47(17) . . ?
C40 N10 Eu4 128.5(2) . . ?
C40 N10 N11 113.6(3) . . ?
C42 N11 N10 109.5(3) . . ?
O12 N12 Eu3 120.83(17) . . ?
C43 N12 Eu3 123.0(2) . . ?
C43 N12 O12 116.0(3) . . ?
O1 C1 C2 119.0(3) . . ?
O1 C1 C6 122.9(3) . . ?
C2 C1 C6 118.1(3) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.9(3) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3A 119.3 . . ?
C2 C3 C4 121.4(3) . . ?
C4 C3 H3A 119.3 . . ?
C3 C4 C8 120.7(3) . . ?
C5 C4 C3 117.3(3) . . ?
C5 C4 C8 121.9(3) . . ?
C4 C5 H5 118.6 . . ?
C4 C5 C6 122.9(3) . . ?
C6 C5 H5 118.6 . . ?
C1 C6 C5 118.4(3) . . ?
C1 C6 C7 124.6(3) . . ?
C5 C6 C7 117.0(3) . . ?
N1 C7 C6 125.6(3) . . ?
N1 C7 H7 117.2 . . ?
C6 C7 H7 117.2 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 Eu1 39.77(13) . . ?
O2 C9 N2 126.2(3) . . ?
O2 C9 C10 115.8(3) . . ?
N2 C9 Eu1 86.81(17) . . ?
N2 C9 C10 118.0(3) . . ?
C10 C9 Eu1 154.6(2) . . ?
N3 C10 C9 113.2(3) . . ?
N3 C10 C11 124.4(3) . . ?
C11 C10 C9 122.4(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C12 C13 120.1(3) . . ?
O4 C12 C17 122.5(3) . . ?
C13 C12 C17 117.3(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(3) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 118.8 . . ?
C13 C14 C15 122.4(3) . . ?
C15 C14 H14 118.8 . . ?
C14 C15 C19 122.0(3) . . ?
C16 C15 C14 116.9(3) . . ?
C16 C15 C19 121.1(3) . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 122.0(3) . . ?
C17 C16 H16 119.0 . . ?
C12 C17 C18 122.9(3) . . ?
C16 C17 C12 120.3(3) . . ?
C16 C17 C18 116.7(3) . . ?
N4 C18 C17 122.9(3) . . ?
N4 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O5 C20 Eu2 39.78(13) . . ?
O5 C20 C21 117.6(3) . . ?
N5 C20 Eu2 87.49(18) . . ?
N5 C20 O5 125.3(3) . . ?
N5 C20 C21 117.0(3) . . ?
C21 C20 Eu2 151.0(2) . . ?
N6 C21 C20 111.8(3) . . ?
N6 C21 C22 125.4(3) . . ?
C22 C21 C20 122.7(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O7 C23 C24 118.7(3) . . ?
O7 C23 C28 123.4(3) . . ?
C28 C23 C24 117.8(3) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.7(3) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.3(3) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C30 121.6(3) . . ?
C27 C26 C25 117.1(3) . . ?
C27 C26 C30 121.3(3) . . ?
C26 C27 H27 118.3 . . ?
C26 C27 C28 123.5(3) . . ?
C28 C27 H27 118.3 . . ?
C23 C28 C27 118.6(3) . . ?
C23 C28 C29 125.2(3) . . ?
C27 C28 C29 116.2(3) . . ?
N7 C29 C28 125.9(3) . . ?
N7 C29 H29 117.0 . . ?
C28 C29 H29 117.0 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O8 C31 Eu3 39.33(13) . . ?
O8 C31 C32 116.3(3) . . ?
N8 C31 Eu3 86.74(18) . . ?
N8 C31 O8 125.8(3) . . ?
N8 C31 C32 117.8(3) . . ?
C32 C31 Eu3 155.3(2) . . ?
N9 C32 C31 113.6(3) . . ?
N9 C32 C33 124.0(3) . . ?
C33 C32 C31 122.4(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O10 C34 C35 119.9(3) . . ?
O10 C34 C39 122.6(3) . . ?
C35 C34 C39 117.5(3) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(3) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 118.8 . . ?
C37 C36 C35 122.4(3) . . ?
C37 C36 H36 118.8 . . ?
C36 C37 C38 117.2(3) . . ?
C36 C37 C41 121.5(3) . . ?
C38 C37 C41 121.3(3) . . ?
C37 C38 H38 119.0 . . ?
C37 C38 C39 121.9(3) . . ?
C39 C38 H38 119.0 . . ?
C34 C39 C40 123.0(3) . . ?
C38 C39 C34 120.0(3) . . ?
C38 C39 C40 116.9(3) . . ?
N10 C40 C39 123.6(3) . . ?
N10 C40 H40 118.2 . . ?
C39 C40 H40 118.2 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O11 C42 Eu4 40.69(14) . . ?
O11 C42 N11 124.9(3) . . ?
O11 C42 C43 118.1(3) . . ?
N11 C42 Eu4 86.72(19) . . ?
N11 C42 C43 116.9(3) . . ?
C43 C42 Eu4 151.2(2) . . ?
N12 C43 C42 112.1(3) . . ?
N12 C43 C44 125.2(3) . . ?
C42 C43 C44 122.6(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
O13 C46 C45 116.2(3) . . ?
O13 C46 C47 124.7(3) . . ?
C47 C46 C45 119.1(3) . . ?
C46 C47 H47 117.3 . . ?
C46 C47 C48 125.3(3) . . ?
C48 C47 H47 117.3 . . ?
O14 C48 C47 123.5(3) . . ?
O14 C48 C49 116.0(3) . . ?
C47 C48 C49 120.5(3) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
O15 C51 C50 115.5(3) . . ?
O15 C51 C52 123.6(3) . . ?
C52 C51 C50 120.9(3) . . ?
C51 C52 H52 117.7 . . ?
C51 C52 C53 124.5(3) . . ?
C53 C52 H52 117.7 . . ?
O16 C53 C52 125.3(3) . . ?
O16 C53 C54 115.7(3) . . ?
C52 C53 C54 119.1(3) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O22 C55 H55A 109.5 . . ?
O22 C55 H55B 109.5 . . ?
O22 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O23 C56 H56A 109.5 . . ?
O23 C56 H56B 109.5 . . ?
O23 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Eu4 C61 Eu2 102.45(8) . . ?
O17 C61 Eu2 95.70(17) . . ?
O17 C61 Eu4 39.92(13) . . ?
O18 C61 Eu2 39.63(13) . . ?
O18 C61 Eu4 97.42(17) . . ?
O18 C61 O17 117.0(3) . . ?
O19 C61 Eu2 129.9(2) . . ?
O19 C61 Eu4 127.6(2) . . ?
O19 C61 O17 121.6(3) . . ?
O19 C61 O18 121.4(3) . . ?
C59 O24 H24A 109.5 . . ?
O24 C59 H59A 109.5 . . ?
O24 C59 H59B 109.5 . . ?
O24 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
H26A O26 H26B 109.5 . . ?
H27A O27 H27B 109.5 . . ?
H28A O28 H28B 109.5 . . ?
C62 O29 H29A 109.5 . . ?
O29 C62 H62A 109.5 . . ?
O29 C62 H62B 109.5 . . ?
O29 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
H30D O30 H30E 109.5 . . ?
H31A O31 H31B 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O26 0.84 1.82 2.649(4) 169.4 .
O6 H6 O1 0.84 1.99 2.657(3) 136.2 .
O9 H9 O28 0.84 1.82 2.649(4) 166.4 1_455
O12 H12 O7 0.84 1.98 2.661(3) 137.0 .
O20 H20A O31 0.91 1.96 2.765(4) 147.2 .
O20 H20B O27 0.91 1.79 2.680(4) 165.7 .
O21 H21A O29 0.91 2.04 2.801(4) 140.2 .
O21 H21B O24 0.91 1.66 2.565(4) 172.5 .
O22 H22 O13 0.867(9) 1.970(11) 2.803(3) 160.5(18) .
O23 H23 O16 0.869(9) 2.011(11) 2.854(3) 163.2(19) .
C40 H40 O31 0.95 2.60 3.500(5) 159.1 4_575
C44 H44B O27 0.98 2.59 3.564(5) 172.2 4_575
C50 H50B O30 0.98 2.51 3.335(5) 142.1 .
O24 H24A O19 0.84 1.86 2.673(3) 163.7 .
C59 H59C O12 0.98 2.56 3.451(5) 151.8 4_576
O26 H26A O21 0.87 1.95 2.816(3) 174.7 .
O26 H26B O14 0.87 1.98 2.776(3) 151.5 .
O27 H27A N5 0.87 2.33 3.195(4) 174.4 4_576
O27 H27B O19 0.87 1.84 2.701(4) 168.5 .
O28 H28A O20 0.87 2.01 2.869(4) 169.3 1_655
O28 H28B O15 0.87 2.04 2.771(4) 140.6 1_655

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O1 C1 C2 -150.2(2) . . . . ?
Eu1 O1 C1 C6 30.6(5) . . . . ?
Eu1 O2 C9 N2 -9.6(4) . . . . ?
Eu1 O2 C9 C10 170.77(19) . . . . ?
Eu1 O5 C20 Eu2 153.9(3) . . . . ?
Eu1 O5 C20 N5 174.7(2) . . . . ?
Eu1 O5 C20 C21 -2.1(4) . . . . ?
Eu1 O10 C34 C35 -67.8(3) . . . . ?
Eu1 O10 C34 C39 110.5(3) . . . . ?
Eu1 O17 C61 Eu2 -46.4(2) . . . . ?
Eu1 O17 C61 Eu4 -149.0(3) . . . . ?
Eu1 O17 C61 O18 -81.5(3) . . . . ?
Eu1 O17 C61 O19 98.6(3) . . . . ?
Eu1 N1 N2 C9 10.1(3) . . . . ?
Eu1 N1 C7 C6 5.7(5) . . . . ?
Eu1 N6 C21 C20 -2.6(4) . . . . ?
Eu1 N6 C21 C22 -179.5(3) . . . . ?
Eu1 C9 C10 N3 17.7(6) . . . . ?
Eu1 C9 C10 C11 -162.3(4) . . . . ?
Eu2 O2 C9 Eu1 174.3(3) . . . . ?
Eu2 O2 C9 N2 164.7(2) . . . . ?
Eu2 O2 C9 C10 -15.0(4) . . . . ?
Eu2 O4 C12 C13 129.7(2) . . . . ?
Eu2 O4 C12 C17 -51.4(4) . . . . ?
Eu2 O5 C20 N5 20.8(4) . . . . ?
Eu2 O5 C20 C21 -156.0(2) . . . . ?
Eu2 O13 C46 C45 159.5(2) . . . . ?
Eu2 O13 C46 C47 -21.3(5) . . . . ?
Eu2 O14 C48 C47 13.3(5) . . . . ?
Eu2 O14 C48 C49 -166.8(2) . . . . ?
Eu2 O18 C61 Eu4 100.58(14) . . . . ?
Eu2 O18 C61 O17 63.9(3) . . . . ?
Eu2 O18 C61 O19 -116.2(3) . . . . ?
Eu2 N3 C10 C9 6.3(4) . . . . ?
Eu2 N3 C10 C11 -173.7(2) . . . . ?
Eu2 N4 N5 C20 -16.5(3) . . . . ?
Eu2 N4 C18 C17 10.9(4) . . . . ?
Eu2 C20 C21 N6 -29.4(6) . . . . ?
Eu2 C20 C21 C22 147.6(3) . . . . ?
Eu3 O4 C12 C13 -63.6(3) . . . . ?
Eu3 O4 C12 C17 115.3(3) . . . . ?
Eu3 O7 C23 C24 -146.7(2) . . . . ?
Eu3 O7 C23 C28 33.9(5) . . . . ?
Eu3 O8 C31 N8 -7.5(4) . . . . ?
Eu3 O8 C31 C32 174.05(19) . . . . ?
Eu3 O11 C42 Eu4 149.3(3) . . . . ?
Eu3 O11 C42 N11 172.7(2) . . . . ?
Eu3 O11 C42 C43 -5.2(4) . . . . ?
Eu3 O18 C61 Eu2 -149.0(3) . . . . ?
Eu3 O18 C61 Eu4 -48.44(19) . . . . ?
Eu3 O18 C61 O17 -85.1(3) . . . . ?
Eu3 O18 C61 O19 94.8(3) . . . . ?
Eu3 N7 N8 C31 6.7(3) . . . . ?
Eu3 N7 C29 C28 5.1(5) . . . . ?
Eu3 N12 C43 C42 0.2(4) . . . . ?
Eu3 N12 C43 C44 -175.6(3) . . . . ?
Eu3 C31 C32 N9 11.1(6) . . . . ?
Eu3 C31 C32 C33 -169.1(4) . . . . ?
Eu4 O8 C31 Eu3 172.5(3) . . . . ?
Eu4 O8 C31 N8 165.0(2) . . . . ?
Eu4 O8 C31 C32 -13.5(4) . . . . ?
Eu4 O10 C34 C35 129.7(3) . . . . ?
Eu4 O10 C34 C39 -52.0(4) . . . . ?
Eu4 O11 C42 N11 23.4(4) . . . . ?
Eu4 O11 C42 C43 -154.5(2) . . . . ?
Eu4 O15 C51 C50 -157.2(2) . . . . ?
Eu4 O15 C51 C52 22.8(5) . . . . ?
Eu4 O16 C53 C52 -18.8(5) . . . . ?
Eu4 O16 C53 C54 162.0(3) . . . . ?
Eu4 O17 C61 Eu2 102.61(14) . . . . ?
Eu4 O17 C61 O18 67.5(3) . . . . ?
Eu4 O17 C61 O19 -112.4(3) . . . . ?
Eu4 N9 C32 C31 7.9(4) . . . . ?
Eu4 N9 C32 C33 -171.8(2) . . . . ?
Eu4 N10 N11 C42 -20.0(3) . . . . ?
Eu4 N10 C40 C39 9.9(5) . . . . ?
Eu4 C42 C43 N12 -32.6(6) . . . . ?
Eu4 C42 C43 C44 143.3(4) . . . . ?
O1 C1 C2 C3 178.9(3) . . . . ?
O1 C1 C6 C5 178.7(3) . . . . ?
O1 C1 C6 C7 -3.0(5) . . . . ?
O2 C9 C10 N3 3.9(4) . . . . ?
O2 C9 C10 C11 -176.1(3) . . . . ?
O3 N3 C10 C9 179.0(2) . . . . ?
O3 N3 C10 C11 -1.0(4) . . . . ?
O4 C12 C13 C14 -178.9(3) . . . . ?
O4 C12 C17 C16 -179.8(3) . . . . ?
O4 C12 C17 C18 -4.0(5) . . . . ?
O5 C20 C21 N6 2.9(4) . . . . ?
O5 C20 C21 C22 179.9(3) . . . . ?
O6 N6 C21 C20 175.6(2) . . . . ?
O6 N6 C21 C22 -1.3(5) . . . . ?
O7 C23 C24 C25 -179.3(3) . . . . ?
O7 C23 C28 C27 176.7(3) . . . . ?
O7 C23 C28 C29 -2.6(5) . . . . ?
O8 C31 C32 N9 2.1(4) . . . . ?
O8 C31 C32 C33 -178.1(3) . . . . ?
O9 N9 C32 C31 179.4(2) . . . . ?
O9 N9 C32 C33 -0.3(4) . . . . ?
O10 C34 C35 C36 179.4(3) . . . . ?
O10 C34 C39 C38 -176.9(3) . . . . ?
O10 C34 C39 C40 -0.2(5) . . . . ?
O11 C42 C43 N12 3.1(4) . . . . ?
O11 C42 C43 C44 178.9(3) . . . . ?
O12 N12 C43 C42 175.2(2) . . . . ?
O12 N12 C43 C44 -0.5(5) . . . . ?
O13 C46 C47 C48 -0.1(5) . . . . ?
O15 C51 C52 C53 2.5(5) . . . . ?
N1 N2 C9 Eu1 -7.0(2) . . . . ?
N1 N2 C9 O2 -0.9(4) . . . . ?
N1 N2 C9 C10 178.7(3) . . . . ?
N2 N1 C7 C6 -178.2(3) . . . . ?
N2 C9 C10 N3 -175.8(3) . . . . ?
N2 C9 C10 C11 4.2(5) . . . . ?
N4 N5 C20 Eu2 11.3(2) . . . . ?
N4 N5 C20 O5 -1.8(4) . . . . ?
N4 N5 C20 C21 175.0(2) . . . . ?
N5 N4 C18 C17 -176.8(3) . . . . ?
N5 C20 C21 N6 -174.2(3) . . . . ?
N5 C20 C21 C22 2.9(5) . . . . ?
N7 N8 C31 Eu3 -4.6(2) . . . . ?
N7 N8 C31 O8 0.2(4) . . . . ?
N7 N8 C31 C32 178.6(3) . . . . ?
N8 N7 C29 C28 -179.5(3) . . . . ?
N8 C31 C32 N9 -176.4(3) . . . . ?
N8 C31 C32 C33 3.3(5) . . . . ?
N10 N11 C42 Eu4 13.7(2) . . . . ?
N10 N11 C42 O11 -1.3(4) . . . . ?
N10 N11 C42 C43 176.6(3) . . . . ?
N11 N10 C40 C39 -177.8(3) . . . . ?
N11 C42 C43 N12 -175.0(3) . . . . ?
N11 C42 C43 C44 0.9(5) . . . . ?
C1 C2 C3 C4 1.8(5) . . . . ?
C1 C6 C7 N1 -13.2(5) . . . . ?
C2 C1 C6 C5 -0.5(4) . . . . ?
C2 C1 C6 C7 177.8(3) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C2 C3 C4 C8 -179.7(3) . . . . ?
C3 C4 C5 C6 -3.0(5) . . . . ?
C4 C5 C6 C1 3.0(5) . . . . ?
C4 C5 C6 C7 -175.4(3) . . . . ?
C5 C6 C7 N1 165.1(3) . . . . ?
C6 C1 C2 C3 -1.8(5) . . . . ?
C7 N1 N2 C9 -166.5(3) . . . . ?
C8 C4 C5 C6 177.3(3) . . . . ?
C12 C13 C14 C15 -1.3(5) . . . . ?
C12 C17 C18 N4 23.5(5) . . . . ?
C13 C12 C17 C16 -0.9(4) . . . . ?
C13 C12 C17 C18 174.9(3) . . . . ?
C13 C14 C15 C16 -0.8(5) . . . . ?
C13 C14 C15 C19 -179.5(3) . . . . ?
C14 C15 C16 C17 2.1(5) . . . . ?
C15 C16 C17 C12 -1.2(5) . . . . ?
C15 C16 C17 C18 -177.3(3) . . . . ?
C16 C17 C18 N4 -160.5(3) . . . . ?
C17 C12 C13 C14 2.1(4) . . . . ?
C18 N4 N5 C20 170.4(3) . . . . ?
C19 C15 C16 C17 -179.2(3) . . . . ?
C23 C24 C25 C26 1.9(5) . . . . ?
C23 C28 C29 N7 -15.5(5) . . . . ?
C24 C23 C28 C27 -2.7(5) . . . . ?
C24 C23 C28 C29 177.9(3) . . . . ?
C24 C25 C26 C27 -1.4(5) . . . . ?
C24 C25 C26 C30 177.6(3) . . . . ?
C25 C26 C27 C28 -1.2(5) . . . . ?
C26 C27 C28 C23 3.3(5) . . . . ?
C26 C27 C28 C29 -177.3(3) . . . . ?
C27 C28 C29 N7 165.1(3) . . . . ?
C28 C23 C24 C25 0.3(5) . . . . ?
C29 N7 N8 C31 -169.2(3) . . . . ?
C30 C26 C27 C28 179.8(3) . . . . ?
C34 C35 C36 C37 -1.5(5) . . . . ?
C34 C39 C40 N10 20.5(5) . . . . ?
C35 C34 C39 C38 1.4(5) . . . . ?
C35 C34 C39 C40 178.1(3) . . . . ?
C35 C36 C37 C38 -0.5(5) . . . . ?
C35 C36 C37 C41 179.8(3) . . . . ?
C36 C37 C38 C39 3.0(5) . . . . ?
C37 C38 C39 C34 -3.6(5) . . . . ?
C37 C38 C39 C40 179.6(3) . . . . ?
C38 C39 C40 N10 -162.7(3) . . . . ?
C39 C34 C35 C36 1.0(5) . . . . ?
C40 N10 N11 C42 166.8(3) . . . . ?
C41 C37 C38 C39 -177.2(3) . . . . ?
C45 C46 C47 C48 179.1(3) . . . . ?
C46 C47 C48 O14 4.9(5) . . . . ?
C46 C47 C48 C49 -175.0(3) . . . . ?
C50 C51 C52 C53 -177.6(3) . . . . ?
C51 C52 C53 O16 -3.8(6) . . . . ?
C51 C52 C53 C54 175.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_m20170611c1
_database_code_depnum_ccdc_archive 'CCDC 1578153'
_audit_update_record             
;
2017-10-05 deposited with the CCDC.
2017-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H84 Cl2 Gd4 N12 O25'
_chemical_formula_weight         2097.31

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   C222(1)

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

_cell_length_a                   14.800(3)
_cell_length_b                   24.707(3)
_cell_length_c                   21.429(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7835.8(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    12225
_cell_measurement_theta_min      3.3
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4120
_exptl_absorpt_coefficient_mu    3.490
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5420
_exptl_absorpt_correction_T_max  0.6795
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            33987
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6912
_reflns_number_gt                6609
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0270P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.020(9)
_refine_ls_number_reflns         6912
_refine_ls_number_parameters     501
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_ref         0.0557
_refine_ls_wR_factor_gt          0.0555
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.681769(14) 0.660777(9) 0.683709(10) 0.01715(6) Uani 1 1 d . . .
Gd2 Gd 0.421517(14) 0.637470(9) 0.650171(9) 0.01702(6) Uani 1 1 d . . .
O1 O 0.8254(2) 0.65568(13) 0.64854(15) 0.0248(7) Uani 1 1 d . . .
O2 O 0.5497(2) 0.69567(13) 0.63535(13) 0.0187(7) Uani 1 1 d . . .
O3 O 0.3133(3) 0.74622(16) 0.57482(18) 0.0369(9) Uani 1 1 d . . .
H3 H 0.2835 0.7586 0.6050 0.055 Uiso 1 1 calc R . .
O4 O 0.3001(2) 0.61506(12) 0.71462(14) 0.0182(7) Uani 1 1 d . . .
O5 O 0.5611(2) 0.59674(12) 0.68017(15) 0.0189(7) Uani 1 1 d . . .
O6 O 0.8115(2) 0.54725(14) 0.65413(17) 0.0278(7) Uani 1 1 d . . .
H6 H 0.8442 0.5750 0.6531 0.042 Uiso 1 1 calc R . .
O7 O 0.4794(2) 0.60618(14) 0.55406(15) 0.0262(8) Uani 1 1 d . . .
O8 O 0.2986(2) 0.63156(15) 0.58180(14) 0.0278(8) Uani 1 1 d . . .
O9 O 0.5736(2) 0.69435(12) 0.76198(13) 0.0176(6) Uani 1 1 d . . .
O10 O 0.5000 0.7720(2) 0.7500 0.0272(11) Uani 1 2 d S . .
O11 O 0.6647(2) 0.63136(15) 0.56873(14) 0.0268(8) Uani 1 1 d . . .
H11 H 0.6061 0.6373 0.5520 0.032 Uiso 1 1 calc R . .
O12 O 0.7559(2) 0.72853(15) 0.75136(18) 0.0316(9) Uani 1 1 d . . .
H12 H 0.7150 0.7446 0.7801 0.038 Uiso 1 1 calc R . .
N1 N 0.7014(3) 0.74251(17) 0.61516(19) 0.0226(9) Uani 1 1 d . . .
N2 N 0.6227(3) 0.77087(16) 0.59553(19) 0.0234(9) Uani 1 1 d . . .
N3 N 0.3985(3) 0.72982(17) 0.59561(18) 0.0246(9) Uani 1 1 d . . .
N4 N 0.4228(3) 0.53736(15) 0.67102(16) 0.0207(8) Uani 1 1 d . . .
N5 N 0.5066(3) 0.50936(16) 0.66991(17) 0.0224(9) Uani 1 1 d . . .
N6 N 0.7235(3) 0.56208(17) 0.66537(16) 0.0227(9) Uani 1 1 d . . .
C28 C 0.5000 0.7216(3) 0.7500 0.0197(15) Uani 1 2 d S . .
C1 C 0.8861(3) 0.6890(2) 0.6250(2) 0.0254(11) Uani 1 1 d . . .
C2 C 0.9771(3) 0.6734(2) 0.6238(2) 0.0302(12) Uani 1 1 d . . .
H2 H 0.9928 0.6385 0.6390 0.036 Uiso 1 1 calc R . .
C3 C 1.0445(4) 0.7063(2) 0.6015(2) 0.0349(13) Uani 1 1 d . . .
H3A H 1.1055 0.6945 0.6036 0.042 Uiso 1 1 calc R . .
C4 C 1.0251(4) 0.7563(2) 0.5762(2) 0.0301(12) Uani 1 1 d . . .
C5 C 0.9352(3) 0.7719(2) 0.5740(2) 0.0306(12) Uani 1 1 d . . .
H5 H 0.9205 0.8057 0.5554 0.037 Uiso 1 1 calc R . .
C6 C 0.8652(3) 0.7399(2) 0.5979(2) 0.0250(12) Uani 1 1 d . . .
C7 C 0.7742(4) 0.7617(2) 0.5906(2) 0.0264(12) Uani 1 1 d . . .
H7 H 0.7679 0.7930 0.5652 0.032 Uiso 1 1 calc R . .
C8 C 1.0992(4) 0.7928(3) 0.5524(3) 0.0414(15) Uani 1 1 d . . .
H8A H 1.1326 0.8079 0.5878 0.062 Uiso 1 1 calc R . .
H8B H 1.0725 0.8223 0.5279 0.062 Uiso 1 1 calc R . .
H8C H 1.1404 0.7719 0.5259 0.062 Uiso 1 1 calc R . .
C9 C 0.5510(3) 0.7426(2) 0.6079(2) 0.0210(10) Uani 1 1 d . . .
C10 C 0.4619(3) 0.7646(2) 0.5879(2) 0.0228(11) Uani 1 1 d . . .
C11 C 0.4502(4) 0.8194(2) 0.5619(3) 0.0317(12) Uani 1 1 d . . .
H11A H 0.4233 0.8168 0.5203 0.048 Uiso 1 1 calc R . .
H11B H 0.5091 0.8373 0.5591 0.048 Uiso 1 1 calc R . .
H11C H 0.4104 0.8404 0.5892 0.048 Uiso 1 1 calc R . .
C12 C 0.2379(3) 0.57808(19) 0.6990(2) 0.0203(10) Uani 1 1 d . . .
C13 C 0.1461(3) 0.5898(2) 0.7037(2) 0.0231(11) Uani 1 1 d . . .
H13 H 0.1279 0.6248 0.7171 0.028 Uiso 1 1 calc R . .
C14 C 0.0810(4) 0.5518(2) 0.6895(2) 0.0284(11) Uani 1 1 d . . .
H14 H 0.0192 0.5615 0.6936 0.034 Uiso 1 1 calc R . .
C15 C 0.1024(3) 0.4994(2) 0.6693(2) 0.0286(12) Uani 1 1 d . . .
C16 C 0.1928(3) 0.4878(2) 0.6650(2) 0.0277(11) Uani 1 1 d . . .
H16 H 0.2097 0.4524 0.6522 0.033 Uiso 1 1 calc R . .
C17 C 0.2617(3) 0.52494(19) 0.6784(2) 0.0211(10) Uani 1 1 d . . .
C18 C 0.3527(3) 0.5065(2) 0.6738(2) 0.0239(11) Uani 1 1 d . . .
H18 H 0.3624 0.4685 0.6728 0.029 Uiso 1 1 calc R . .
C19 C 0.0295(4) 0.4587(2) 0.6541(3) 0.0401(14) Uani 1 1 d . . .
H19A H 0.0560 0.4281 0.6314 0.060 Uiso 1 1 calc R . .
H19B H -0.0168 0.4759 0.6281 0.060 Uiso 1 1 calc R . .
H19C H 0.0019 0.4456 0.6928 0.060 Uiso 1 1 calc R . .
C20 C 0.5718(3) 0.54453(18) 0.6740(2) 0.0191(10) Uani 1 1 d . . .
C21 C 0.6656(3) 0.5239(2) 0.66681(19) 0.0207(11) Uani 1 1 d . . .
C22 C 0.6879(4) 0.4659(2) 0.6592(3) 0.0334(12) Uani 1 1 d . . .
H22A H 0.6995 0.4583 0.6150 0.050 Uiso 1 1 calc R . .
H22B H 0.6372 0.4438 0.6737 0.050 Uiso 1 1 calc R . .
H22C H 0.7419 0.4573 0.6837 0.050 Uiso 1 1 calc R . .
C23 C 0.5050(5) 0.5607(3) 0.4579(3) 0.059(2) Uani 1 1 d . . .
H23A H 0.5127 0.5879 0.4251 0.088 Uiso 1 1 calc R . .
H23B H 0.4794 0.5276 0.4399 0.088 Uiso 1 1 calc R . .
H23C H 0.5638 0.5525 0.4767 0.088 Uiso 1 1 calc R . .
C24 C 0.4417(4) 0.5824(2) 0.5076(2) 0.0350(14) Uani 1 1 d . . .
C25 C 0.3497(4) 0.5769(3) 0.4994(2) 0.0399(15) Uani 1 1 d . . .
H25 H 0.3303 0.5538 0.4666 0.048 Uiso 1 1 calc R . .
C26 C 0.2825(4) 0.6020(2) 0.5344(2) 0.0287(12) Uani 1 1 d . . .
C27 C 0.1851(4) 0.5950(3) 0.5166(3) 0.0479(16) Uani 1 1 d . . .
H27A H 0.1496 0.5863 0.5539 0.072 Uiso 1 1 calc R . .
H27B H 0.1796 0.5654 0.4864 0.072 Uiso 1 1 calc R . .
H27C H 0.1625 0.6286 0.4981 0.072 Uiso 1 1 calc R . .
C29 C 0.7255(4) 0.6083(3) 0.5263(2) 0.0431(16) Uani 1 1 d . . .
H29A H 0.7862 0.6226 0.5340 0.065 Uiso 1 1 calc R . .
H29B H 0.7069 0.6173 0.4836 0.065 Uiso 1 1 calc R . .
H29C H 0.7259 0.5689 0.5316 0.065 Uiso 1 1 calc R . .
C30 C 0.8447(4) 0.7491(3) 0.7575(3) 0.0493(17) Uani 1 1 d . . .
H30A H 0.8881 0.7192 0.7558 0.074 Uiso 1 1 calc R . .
H30B H 0.8505 0.7679 0.7976 0.074 Uiso 1 1 calc R . .
H30C H 0.8571 0.7745 0.7235 0.074 Uiso 1 1 calc R . .
O13 O 0.3426(3) 0.81429(16) 0.7150(2) 0.0415(10) Uani 1 1 d . . .
H13A H 0.3979 0.8131 0.7065 0.062 Uiso 1 1 calc R . .
C31 C 0.3263(4) 0.8567(3) 0.7573(3) 0.0529(16) Uani 1 1 d . . .
H31A H 0.3335 0.8434 0.8001 0.079 Uiso 1 1 calc R . .
H31B H 0.2646 0.8702 0.7516 0.079 Uiso 1 1 calc R . .
H31C H 0.3694 0.8861 0.7497 0.079 Uiso 1 1 calc R . .
Cl1 Cl 0.5215(3) 0.64054(19) 0.1849(2) 0.0864(12) Uani 0.50 1 d PDU . .
C32 C 0.5000 0.6045(7) 0.2500 0.075(6) Uani 0.50 2 d SPDU . .
H32A H 0.4475 0.5808 0.2417 0.090 Uiso 0.25 1 calc PR . .
H32B H 0.5525 0.5808 0.2583 0.090 Uiso 0.25 1 calc PR . .
Cl2 Cl 0.04197(19) 0.55518(11) 0.97657(14) 0.0385(6) Uani 0.50 1 d PDU . .
C33 C 0.1075(8) 0.5000 1.0000 0.023(3) Uani 0.50 2 d SPDU . .
H33A H 0.1469 0.5112 1.0350 0.028 Uiso 0.25 1 calc PR . .
H33B H 0.1469 0.4888 0.9650 0.028 Uiso 0.25 1 calc PR . .


_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 O1 2.259(3) . ?
Gd1 O2 2.374(3) . ?
Gd1 O5 2.388(3) . ?
Gd1 O9 2.463(3) . ?
Gd1 O4 2.469(3) 3_656 ?
Gd1 O12 2.471(4) . ?
Gd1 N1 2.514(4) . ?
Gd1 N6 2.546(4) . ?
Gd1 O11 2.581(3) . ?
Gd1 Gd2 3.9166(5) 3_656 ?
Gd1 Gd2 3.9603(7) . ?
Gd2 O4 2.333(3) . ?
Gd2 O8 2.340(3) . ?
Gd2 O9 2.350(3) 3_656 ?
Gd2 O7 2.361(3) . ?
Gd2 O5 2.386(3) . ?
Gd2 O2 2.402(3) . ?
Gd2 N4 2.513(4) . ?
Gd2 N3 2.586(4) . ?
Gd2 Gd1 3.9168(5) 3_656 ?
O1 C1 1.319(6) . ?
O2 C9 1.301(6) . ?
O3 N3 1.397(5) . ?
O3 H3 0.8400 . ?
O4 C12 1.340(6) . ?
O4 Gd1 2.469(3) 3_656 ?
O5 C20 1.306(5) . ?
O6 N6 1.375(5) . ?
O6 H6 0.8400 . ?
O7 C24 1.283(6) . ?
O8 C26 1.275(6) . ?
O9 C28 1.305(5) . ?
O9 Gd2 2.350(3) 3_656 ?
O10 C28 1.245(8) . ?
O11 C29 1.400(6) . ?
O11 H11 0.9500 . ?
O12 C30 1.416(7) . ?
O12 H12 0.9500 . ?
N1 C7 1.289(6) . ?
N1 N2 1.423(5) . ?
N2 C9 1.298(6) . ?
N3 C10 1.283(6) . ?
N4 C18 1.289(6) . ?
N4 N5 1.421(5) . ?
N5 C20 1.301(6) . ?
N6 C21 1.275(6) . ?
C28 O9 1.305(5) 3_656 ?
C1 C2 1.401(7) . ?
C1 C6 1.419(7) . ?
C2 C3 1.373(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.386(7) . ?
C4 C8 1.508(7) . ?
C5 C6 1.401(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.459(7) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.488(7) . ?
C10 C11 1.474(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.393(7) . ?
C12 C17 1.429(6) . ?
C13 C14 1.379(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.401(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(7) . ?
C15 C19 1.512(7) . ?
C16 C17 1.401(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.425(7) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.486(7) . ?
C21 C22 1.478(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.516(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.380(8) . ?
C25 C26 1.390(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.501(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O13 C31 1.407(7) . ?
O13 H13A 0.8400 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
Cl1 C32 1.686(8) . ?
C32 Cl1 1.686(8) 3_655 ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
Cl2 C33 1.747(6) . ?
C33 Cl2 1.747(6) 4_567 ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?

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 O2 130.49(11) . . ?
O1 Gd1 O5 131.04(11) . . ?
O2 Gd1 O5 67.10(11) . . ?
O1 Gd1 O9 149.06(11) . . ?
O2 Gd1 O9 68.89(10) . . ?
O5 Gd1 O9 76.02(11) . . ?
O1 Gd1 O4 99.59(11) . 3_656 ?
O2 Gd1 O4 129.85(10) . 3_656 ?
O5 Gd1 O4 78.82(11) . 3_656 ?
O9 Gd1 O4 67.89(10) . 3_656 ?
O1 Gd1 O12 79.37(12) . . ?
O2 Gd1 O12 112.06(12) . . ?
O5 Gd1 O12 143.10(12) . . ?
O9 Gd1 O12 70.18(12) . . ?
O4 Gd1 O12 75.16(11) 3_656 . ?
O1 Gd1 N1 74.99(12) . . ?
O2 Gd1 N1 63.16(11) . . ?
O5 Gd1 N1 126.89(12) . . ?
O9 Gd1 N1 101.69(11) . . ?
O4 Gd1 N1 150.53(12) 3_656 . ?
O12 Gd1 N1 75.36(13) . . ?
O1 Gd1 N6 70.56(12) . . ?
O2 Gd1 N6 118.68(12) . . ?
O5 Gd1 N6 62.72(11) . . ?
O9 Gd1 N6 125.83(11) . . ?
O4 Gd1 N6 70.83(11) 3_656 . ?
O12 Gd1 N6 129.18(12) . . ?
N1 Gd1 N6 130.63(12) . . ?
O1 Gd1 O11 76.00(11) . . ?
O2 Gd1 O11 66.74(10) . . ?
O5 Gd1 O11 73.13(11) . . ?
O9 Gd1 O11 132.95(10) . . ?
O4 Gd1 O11 136.40(11) 3_656 . ?
O12 Gd1 O11 142.57(12) . . ?
N1 Gd1 O11 71.32(12) . . ?
N6 Gd1 O11 66.84(11) . . ?
O1 Gd1 Gd2 131.47(8) . 3_656 ?
O2 Gd1 Gd2 97.40(7) . 3_656 ?
O5 Gd1 Gd2 68.86(8) . 3_656 ?
O9 Gd1 Gd2 34.59(7) . 3_656 ?
O4 Gd1 Gd2 34.21(7) 3_656 3_656 ?
O12 Gd1 Gd2 74.91(9) . 3_656 ?
N1 Gd1 Gd2 133.97(9) . 3_656 ?
N6 Gd1 Gd2 95.40(8) . 3_656 ?
O11 Gd1 Gd2 141.99(8) . 3_656 ?
O1 Gd1 Gd2 147.85(9) . . ?
O2 Gd1 Gd2 34.20(7) . . ?
O5 Gd1 Gd2 33.92(7) . . ?
O9 Gd1 Gd2 62.64(7) . . ?
O4 Gd1 Gd2 101.50(7) 3_656 . ?
O12 Gd1 Gd2 129.55(9) . . ?
N1 Gd1 Gd2 97.08(9) . . ?
N6 Gd1 Gd2 93.92(9) . . ?
O11 Gd1 Gd2 71.98(7) . . ?
Gd2 Gd1 Gd2 76.348(9) 3_656 . ?
O4 Gd2 O8 75.95(11) . . ?
O4 Gd2 O9 72.02(11) . 3_656 ?
O8 Gd2 O9 124.24(12) . 3_656 ?
O4 Gd2 O7 135.91(12) . . ?
O8 Gd2 O7 73.47(12) . . ?
O9 Gd2 O7 152.05(12) 3_656 . ?
O4 Gd2 O5 114.03(11) . . ?
O8 Gd2 O5 144.61(12) . . ?
O9 Gd2 O5 90.56(11) 3_656 . ?
O7 Gd2 O5 77.45(11) . . ?
O4 Gd2 O2 145.97(10) . . ?
O8 Gd2 O2 124.64(11) . . ?
O9 Gd2 O2 73.96(10) 3_656 . ?
O7 Gd2 O2 78.11(11) . . ?
O5 Gd2 O2 66.70(10) . . ?
O4 Gd2 N4 70.56(12) . . ?
O8 Gd2 N4 93.20(13) . . ?
O9 Gd2 N4 116.48(11) 3_656 . ?
O7 Gd2 N4 80.22(12) . . ?
O5 Gd2 N4 61.99(11) . . ?
O2 Gd2 N4 127.36(12) . . ?
O4 Gd2 N3 112.05(12) . . ?
O8 Gd2 N3 70.69(13) . . ?
O9 Gd2 N3 80.71(11) 3_656 . ?
O7 Gd2 N3 86.70(12) . . ?
O5 Gd2 N3 127.46(11) . . ?
O2 Gd2 N3 61.07(12) . . ?
N4 Gd2 N3 161.70(12) . . ?
O4 Gd2 Gd1 36.51(8) . 3_656 ?
O8 Gd2 Gd1 105.96(8) . 3_656 ?
O9 Gd2 Gd1 36.50(7) 3_656 3_656 ?
O7 Gd2 Gd1 169.32(9) . 3_656 ?
O5 Gd2 Gd1 98.92(8) . 3_656 ?
O2 Gd2 Gd1 109.90(7) . 3_656 ?
N4 Gd2 Gd1 89.20(8) . 3_656 ?
N3 Gd2 Gd1 103.28(9) . 3_656 ?
O4 Gd2 Gd1 132.54(8) . . ?
O8 Gd2 Gd1 151.47(8) . . ?
O9 Gd2 Gd1 74.80(8) 3_656 . ?
O7 Gd2 Gd1 81.54(9) . . ?
O5 Gd2 Gd1 33.95(7) . . ?
O2 Gd2 Gd1 33.76(7) . . ?
N4 Gd2 Gd1 95.94(9) . . ?
N3 Gd2 Gd1 94.71(9) . . ?
Gd1 Gd2 Gd1 101.143(9) 3_656 . ?
C1 O1 Gd1 137.2(3) . . ?
C9 O2 Gd1 120.6(3) . . ?
C9 O2 Gd2 127.2(3) . . ?
Gd1 O2 Gd2 112.03(12) . . ?
N3 O3 H3 109.5 . . ?
C12 O4 Gd2 122.9(3) . . ?
C12 O4 Gd1 127.4(3) . 3_656 ?
Gd2 O4 Gd1 109.28(12) . 3_656 ?
C20 O5 Gd2 119.6(3) . . ?
C20 O5 Gd1 124.5(3) . . ?
Gd2 O5 Gd1 112.13(12) . . ?
N6 O6 H6 109.5 . . ?
C24 O7 Gd2 132.0(3) . . ?
C26 O8 Gd2 132.9(3) . . ?
C28 O9 Gd2 119.4(2) . 3_656 ?
C28 O9 Gd1 125.59(17) . . ?
Gd2 O9 Gd1 108.91(12) 3_656 . ?
C29 O11 Gd1 132.2(3) . . ?
C29 O11 H11 113.9 . . ?
Gd1 O11 H11 113.9 . . ?
C30 O12 Gd1 135.3(4) . . ?
C30 O12 H12 112.4 . . ?
Gd1 O12 H12 112.4 . . ?
C7 N1 N2 112.4(4) . . ?
C7 N1 Gd1 129.1(3) . . ?
N2 N1 Gd1 118.3(3) . . ?
C9 N2 N1 110.2(4) . . ?
C10 N3 O3 115.2(4) . . ?
C10 N3 Gd2 123.5(3) . . ?
O3 N3 Gd2 121.3(3) . . ?
C18 N4 N5 114.6(4) . . ?
C18 N4 Gd2 125.8(3) . . ?
N5 N4 Gd2 118.9(3) . . ?
C20 N5 N4 108.7(4) . . ?
C21 N6 O6 116.3(4) . . ?
C21 N6 Gd1 122.9(3) . . ?
O6 N6 Gd1 120.8(3) . . ?
O10 C28 O9 121.0(3) . 3_656 ?
O10 C28 O9 121.0(3) . . ?
O9 C28 O9 118.0(6) 3_656 . ?
O1 C1 C2 119.3(5) . . ?
O1 C1 C6 124.2(4) . . ?
C2 C1 C6 116.5(5) . . ?
C3 C2 C1 122.8(5) . . ?
C3 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
C2 C3 C4 121.1(5) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C3 C4 C5 117.5(5) . . ?
C3 C4 C8 121.2(5) . . ?
C5 C4 C8 121.3(5) . . ?
C4 C5 C6 122.7(5) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 119.3(5) . . ?
C5 C6 C7 115.8(5) . . ?
C1 C6 C7 124.9(4) . . ?
N1 C7 C6 126.3(5) . . ?
N1 C7 H7 116.9 . . ?
C6 C7 H7 116.9 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 O2 125.7(4) . . ?
N2 C9 C10 118.1(4) . . ?
O2 C9 C10 116.2(4) . . ?
N3 C10 C11 125.2(5) . . ?
N3 C10 C9 111.6(4) . . ?
C11 C10 C9 123.2(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C12 C13 120.7(4) . . ?
O4 C12 C17 122.3(4) . . ?
C13 C12 C17 117.0(4) . . ?
C14 C13 C12 121.6(5) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 122.6(5) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C16 C15 C14 115.8(5) . . ?
C16 C15 C19 122.9(5) . . ?
C14 C15 C19 121.4(5) . . ?
C15 C16 C17 124.0(5) . . ?
C15 C16 H16 118.0 . . ?
C17 C16 H16 118.0 . . ?
C16 C17 C18 117.7(4) . . ?
C16 C17 C12 119.1(4) . . ?
C18 C17 C12 123.2(4) . . ?
N4 C18 C17 125.1(5) . . ?
N4 C18 H18 117.5 . . ?
C17 C18 H18 117.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 O5 125.2(4) . . ?
N5 C20 C21 117.1(4) . . ?
O5 C20 C21 117.6(4) . . ?
N6 C21 C22 124.3(5) . . ?
N6 C21 C20 112.1(4) . . ?
C22 C21 C20 123.6(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O7 C24 C25 125.0(5) . . ?
O7 C24 C23 116.0(5) . . ?
C25 C24 C23 119.0(5) . . ?
C24 C25 C26 126.4(5) . . ?
C24 C25 H25 116.8 . . ?
C26 C25 H25 116.8 . . ?
O8 C26 C25 123.5(5) . . ?
O8 C26 C27 116.6(5) . . ?
C25 C26 C27 119.9(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O11 C29 H29A 109.5 . . ?
O11 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O11 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O12 C30 H30A 109.5 . . ?
O12 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O12 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 O13 H13A 109.5 . . ?
O13 C31 H31A 109.5 . . ?
O13 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O13 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Cl1 C32 Cl1 116.2(10) 3_655 . ?
Cl1 C32 H32A 108.2 3_655 . ?
Cl1 C32 H32A 108.2 . . ?
Cl1 C32 H32B 108.2 3_655 . ?
Cl1 C32 H32B 108.2 . . ?
H32A C32 H32B 107.4 . . ?
Cl2 C33 Cl2 112.6(6) . 4_567 ?
Cl2 C33 H33A 109.1 . . ?
Cl2 C33 H33A 109.1 4_567 . ?
Cl2 C33 H33B 109.1 . . ?
Cl2 C33 H33B 109.1 4_567 . ?
H33A C33 H33B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Gd1 Gd2 O4 149.16(18) . . . . ?
O2 Gd1 Gd2 O4 -130.63(17) . . . . ?
O5 Gd1 Gd2 O4 68.05(17) . . . . ?
O9 Gd1 Gd2 O4 -38.35(13) . . . . ?
O4 Gd1 Gd2 O4 19.13(7) 3_656 . . . ?
O12 Gd1 Gd2 O4 -61.03(16) . . . . ?
N1 Gd1 Gd2 O4 -137.88(14) . . . . ?
N6 Gd1 Gd2 O4 90.35(13) . . . . ?
O11 Gd1 Gd2 O4 154.44(14) . . . . ?
Gd2 Gd1 Gd2 O4 -4.26(10) 3_656 . . . ?
O1 Gd1 Gd2 O8 -27.8(2) . . . . ?
O2 Gd1 Gd2 O8 52.4(2) . . . . ?
O5 Gd1 Gd2 O8 -108.9(2) . . . . ?
O9 Gd1 Gd2 O8 144.7(2) . . . . ?
O4 Gd1 Gd2 O8 -157.8(2) 3_656 . . . ?
O12 Gd1 Gd2 O8 122.0(2) . . . . ?
N1 Gd1 Gd2 O8 45.2(2) . . . . ?
N6 Gd1 Gd2 O8 -86.6(2) . . . . ?
O11 Gd1 Gd2 O8 -22.5(2) . . . . ?
Gd2 Gd1 Gd2 O8 178.78(19) 3_656 . . . ?
O1 Gd1 Gd2 O9 -163.95(17) . . . 3_656 ?
O2 Gd1 Gd2 O9 -83.74(15) . . . 3_656 ?
O5 Gd1 Gd2 O9 114.95(16) . . . 3_656 ?
O9 Gd1 Gd2 O9 8.54(8) . . . 3_656 ?
O4 Gd1 Gd2 O9 66.02(10) 3_656 . . 3_656 ?
O12 Gd1 Gd2 O9 -14.14(13) . . . 3_656 ?
N1 Gd1 Gd2 O9 -90.99(12) . . . 3_656 ?
N6 Gd1 Gd2 O9 137.24(11) . . . 3_656 ?
O11 Gd1 Gd2 O9 -158.67(11) . . . 3_656 ?
Gd2 Gd1 Gd2 O9 42.63(7) 3_656 . . 3_656 ?
O1 Gd1 Gd2 O7 1.03(17) . . . . ?
O2 Gd1 Gd2 O7 81.24(16) . . . . ?
O5 Gd1 Gd2 O7 -80.07(17) . . . . ?
O9 Gd1 Gd2 O7 173.53(11) . . . . ?
O4 Gd1 Gd2 O7 -129.00(11) 3_656 . . . ?
O12 Gd1 Gd2 O7 150.84(14) . . . . ?
N1 Gd1 Gd2 O7 74.00(13) . . . . ?
N6 Gd1 Gd2 O7 -57.78(12) . . . . ?
O11 Gd1 Gd2 O7 6.32(12) . . . . ?
Gd2 Gd1 Gd2 O7 -152.38(9) 3_656 . . . ?
O1 Gd1 Gd2 O5 81.1(2) . . . . ?
O2 Gd1 Gd2 O5 161.31(19) . . . . ?
O9 Gd1 Gd2 O5 -106.40(16) . . . . ?
O4 Gd1 Gd2 O5 -48.93(16) 3_656 . . . ?
O12 Gd1 Gd2 O5 -129.09(18) . . . . ?
N1 Gd1 Gd2 O5 154.07(17) . . . . ?
N6 Gd1 Gd2 O5 22.29(16) . . . . ?
O11 Gd1 Gd2 O5 86.39(17) . . . . ?
Gd2 Gd1 Gd2 O5 -72.31(14) 3_656 . . . ?
O1 Gd1 Gd2 O2 -80.2(2) . . . . ?
O5 Gd1 Gd2 O2 -161.31(19) . . . . ?
O9 Gd1 Gd2 O2 92.29(15) . . . . ?
O4 Gd1 Gd2 O2 149.76(15) 3_656 . . . ?
O12 Gd1 Gd2 O2 69.60(17) . . . . ?
N1 Gd1 Gd2 O2 -7.24(16) . . . . ?
N6 Gd1 Gd2 O2 -139.02(15) . . . . ?
O11 Gd1 Gd2 O2 -74.92(15) . . . . ?
Gd2 Gd1 Gd2 O2 126.37(13) 3_656 . . . ?
O1 Gd1 Gd2 N4 80.18(17) . . . . ?
O2 Gd1 Gd2 N4 160.39(15) . . . . ?
O5 Gd1 Gd2 N4 -0.92(16) . . . . ?
O9 Gd1 Gd2 N4 -107.32(11) . . . . ?
O4 Gd1 Gd2 N4 -49.85(11) 3_656 . . . ?
O12 Gd1 Gd2 N4 -130.01(14) . . . . ?
N1 Gd1 Gd2 N4 153.15(12) . . . . ?
N6 Gd1 Gd2 N4 21.38(12) . . . . ?
O11 Gd1 Gd2 N4 85.47(11) . . . . ?
Gd2 Gd1 Gd2 N4 -73.23(8) 3_656 . . . ?
O1 Gd1 Gd2 N3 -84.92(18) . . . . ?
O2 Gd1 Gd2 N3 -4.71(16) . . . . ?
O5 Gd1 Gd2 N3 -166.02(17) . . . . ?
O9 Gd1 Gd2 N3 87.58(12) . . . . ?
O4 Gd1 Gd2 N3 145.06(11) 3_656 . . . ?
O12 Gd1 Gd2 N3 64.90(15) . . . . ?
N1 Gd1 Gd2 N3 -11.95(13) . . . . ?
N6 Gd1 Gd2 N3 -143.72(12) . . . . ?
O11 Gd1 Gd2 N3 -79.63(12) . . . . ?
Gd2 Gd1 Gd2 N3 121.67(9) 3_656 . . . ?
O1 Gd1 Gd2 Gd1 170.54(15) . . . 3_656 ?
O2 Gd1 Gd2 Gd1 -109.25(13) . . . 3_656 ?
O5 Gd1 Gd2 Gd1 89.44(14) . . . 3_656 ?
O9 Gd1 Gd2 Gd1 -16.96(8) . . . 3_656 ?
O4 Gd1 Gd2 Gd1 40.51(7) 3_656 . . 3_656 ?
O12 Gd1 Gd2 Gd1 -39.65(11) . . . 3_656 ?
N1 Gd1 Gd2 Gd1 -116.49(9) . . . 3_656 ?
N6 Gd1 Gd2 Gd1 111.73(8) . . . 3_656 ?
O11 Gd1 Gd2 Gd1 175.83(8) . . . 3_656 ?
Gd2 Gd1 Gd2 Gd1 17.126(9) 3_656 . . 3_656 ?
O2 Gd1 O1 C1 53.2(5) . . . . ?
O5 Gd1 O1 C1 146.9(4) . . . . ?
O9 Gd1 O1 C1 -67.0(5) . . . . ?
O4 Gd1 O1 C1 -129.6(4) 3_656 . . . ?
O12 Gd1 O1 C1 -56.8(4) . . . . ?
N1 Gd1 O1 C1 20.7(4) . . . . ?
N6 Gd1 O1 C1 164.8(5) . . . . ?
O11 Gd1 O1 C1 94.8(4) . . . . ?
Gd2 Gd1 O1 C1 -115.5(4) 3_656 . . . ?
Gd2 Gd1 O1 C1 100.0(4) . . . . ?
O1 Gd1 O2 C9 -47.1(4) . . . . ?
O5 Gd1 O2 C9 -172.3(3) . . . . ?
O9 Gd1 O2 C9 104.5(3) . . . . ?
O4 Gd1 O2 C9 136.5(3) 3_656 . . . ?
O12 Gd1 O2 C9 47.7(3) . . . . ?
N1 Gd1 O2 C9 -11.6(3) . . . . ?
N6 Gd1 O2 C9 -135.3(3) . . . . ?
O11 Gd1 O2 C9 -91.6(3) . . . . ?
Gd2 Gd1 O2 C9 124.4(3) 3_656 . . . ?
Gd2 Gd1 O2 C9 176.5(4) . . . . ?
O1 Gd1 O2 Gd2 136.40(13) . . . . ?
O5 Gd1 O2 Gd2 11.19(12) . . . . ?
O9 Gd1 O2 Gd2 -72.04(12) . . . . ?
O4 Gd1 O2 Gd2 -40.00(19) 3_656 . . . ?
O12 Gd1 O2 Gd2 -128.76(13) . . . . ?
N1 Gd1 O2 Gd2 171.94(18) . . . . ?
N6 Gd1 O2 Gd2 48.23(16) . . . . ?
O11 Gd1 O2 Gd2 91.91(14) . . . . ?
Gd2 Gd1 O2 Gd2 -52.09(11) 3_656 . . . ?
O4 Gd2 O2 C9 -88.6(4) . . . . ?
O8 Gd2 O2 C9 31.2(4) . . . . ?
O9 Gd2 O2 C9 -89.7(3) 3_656 . . . ?
O7 Gd2 O2 C9 91.2(3) . . . . ?
O5 Gd2 O2 C9 172.6(4) . . . . ?
N4 Gd2 O2 C9 159.0(3) . . . . ?
N3 Gd2 O2 C9 -1.6(3) . . . . ?
Gd1 Gd2 O2 C9 -96.1(3) 3_656 . . . ?
Gd1 Gd2 O2 C9 -176.2(4) . . . . ?
O4 Gd2 O2 Gd1 87.6(2) . . . . ?
O8 Gd2 O2 Gd1 -152.62(12) . . . . ?
O9 Gd2 O2 Gd1 86.52(13) 3_656 . . . ?
O7 Gd2 O2 Gd1 -92.55(14) . . . . ?
O5 Gd2 O2 Gd1 -11.24(12) . . . . ?
N4 Gd2 O2 Gd1 -24.83(18) . . . . ?
N3 Gd2 O2 Gd1 174.64(18) . . . . ?
Gd1 Gd2 O2 Gd1 80.11(12) 3_656 . . . ?
O8 Gd2 O4 C12 42.4(3) . . . . ?
O9 Gd2 O4 C12 176.1(3) 3_656 . . . ?
O7 Gd2 O4 C12 -4.8(4) . . . . ?
O5 Gd2 O4 C12 -101.6(3) . . . . ?
O2 Gd2 O4 C12 175.0(3) . . . . ?
N4 Gd2 O4 C12 -56.2(3) . . . . ?
N3 Gd2 O4 C12 104.4(3) . . . . ?
Gd1 Gd2 O4 C12 -173.1(4) 3_656 . . . ?
Gd1 Gd2 O4 C12 -136.1(3) . . . . ?
O8 Gd2 O4 Gd1 -144.53(15) . . . 3_656 ?
O9 Gd2 O4 Gd1 -10.82(11) 3_656 . . 3_656 ?
O7 Gd2 O4 Gd1 168.31(13) . . . 3_656 ?
O5 Gd2 O4 Gd1 71.52(15) . . . 3_656 ?
O2 Gd2 O4 Gd1 -11.9(2) . . . 3_656 ?
N4 Gd2 O4 Gd1 116.88(15) . . . 3_656 ?
N3 Gd2 O4 Gd1 -82.50(15) . . . 3_656 ?
Gd1 Gd2 O4 Gd1 36.97(17) . . . 3_656 ?
O4 Gd2 O5 C20 69.2(3) . . . . ?
O8 Gd2 O5 C20 -30.5(4) . . . . ?
O9 Gd2 O5 C20 139.7(3) 3_656 . . . ?
O7 Gd2 O5 C20 -65.7(3) . . . . ?
O2 Gd2 O5 C20 -148.0(3) . . . . ?
N4 Gd2 O5 C20 19.7(3) . . . . ?
N3 Gd2 O5 C20 -141.6(3) . . . . ?
Gd1 Gd2 O5 C20 104.0(3) 3_656 . . . ?
Gd1 Gd2 O5 C20 -159.2(4) . . . . ?
O4 Gd2 O5 Gd1 -131.57(12) . . . . ?
O8 Gd2 O5 Gd1 128.72(17) . . . . ?
O9 Gd2 O5 Gd1 -61.05(14) 3_656 . . . ?
O7 Gd2 O5 Gd1 93.49(15) . . . . ?
O2 Gd2 O5 Gd1 11.18(11) . . . . ?
N4 Gd2 O5 Gd1 178.97(18) . . . . ?
N3 Gd2 O5 Gd1 17.7(2) . . . . ?
Gd1 Gd2 O5 Gd1 -96.74(12) 3_656 . . . ?
O1 Gd1 O5 C20 22.2(4) . . . . ?
O2 Gd1 O5 C20 146.8(4) . . . . ?
O9 Gd1 O5 C20 -140.6(3) . . . . ?
O4 Gd1 O5 C20 -70.8(3) 3_656 . . . ?
O12 Gd1 O5 C20 -116.6(3) . . . . ?
N1 Gd1 O5 C20 125.2(3) . . . . ?
N6 Gd1 O5 C20 3.2(3) . . . . ?
O11 Gd1 O5 C20 75.4(3) . . . . ?
Gd2 Gd1 O5 C20 -105.0(3) 3_656 . . . ?
Gd2 Gd1 O5 C20 158.0(4) . . . . ?
O1 Gd1 O5 Gd2 -135.81(13) . . . . ?
O2 Gd1 O5 Gd2 -11.28(12) . . . . ?
O9 Gd1 O5 Gd2 61.40(13) . . . . ?
O4 Gd1 O5 Gd2 131.14(15) 3_656 . . . ?
O12 Gd1 O5 Gd2 85.4(2) . . . . ?
N1 Gd1 O5 Gd2 -32.9(2) . . . . ?
N6 Gd1 O5 Gd2 -154.80(18) . . . . ?
O11 Gd1 O5 Gd2 -82.62(14) . . . . ?
Gd2 Gd1 O5 Gd2 96.97(12) 3_656 . . . ?
O4 Gd2 O7 C24 26.1(5) . . . . ?
O8 Gd2 O7 C24 -21.8(4) . . . . ?
O9 Gd2 O7 C24 -155.7(4) 3_656 . . . ?
O5 Gd2 O7 C24 137.8(5) . . . . ?
O2 Gd2 O7 C24 -153.8(5) . . . . ?
N4 Gd2 O7 C24 74.5(5) . . . . ?
N3 Gd2 O7 C24 -92.6(5) . . . . ?
Gd1 Gd2 O7 C24 66.7(7) 3_656 . . . ?
Gd1 Gd2 O7 C24 172.1(5) . . . . ?
O4 Gd2 O8 C26 -120.2(4) . . . . ?
O9 Gd2 O8 C26 -176.4(4) 3_656 . . . ?
O7 Gd2 O8 C26 27.7(4) . . . . ?
O5 Gd2 O8 C26 -8.3(5) . . . . ?
O2 Gd2 O8 C26 89.9(4) . . . . ?
N4 Gd2 O8 C26 -51.1(4) . . . . ?
N3 Gd2 O8 C26 120.0(4) . . . . ?
Gd1 Gd2 O8 C26 -141.2(4) 3_656 . . . ?
Gd1 Gd2 O8 C26 57.5(5) . . . . ?
O1 Gd1 O9 C28 126.6(4) . . . . ?
O2 Gd1 O9 C28 -8.6(4) . . . . ?
O5 Gd1 O9 C28 -79.1(4) . . . . ?
O4 Gd1 O9 C28 -162.5(4) 3_656 . . . ?
O12 Gd1 O9 C28 115.9(4) . . . . ?
N1 Gd1 O9 C28 46.3(4) . . . . ?
N6 Gd1 O9 C28 -119.5(4) . . . . ?
O11 Gd1 O9 C28 -28.9(4) . . . . ?
Gd2 Gd1 O9 C28 -152.0(5) 3_656 . . . ?
Gd2 Gd1 O9 C28 -45.6(4) . . . . ?
O1 Gd1 O9 Gd2 -81.4(2) . . . 3_656 ?
O2 Gd1 O9 Gd2 143.42(15) . . . 3_656 ?
O5 Gd1 O9 Gd2 72.92(12) . . . 3_656 ?
O4 Gd1 O9 Gd2 -10.50(11) 3_656 . . 3_656 ?
O12 Gd1 O9 Gd2 -92.03(14) . . . 3_656 ?
N1 Gd1 O9 Gd2 -161.61(13) . . . 3_656 ?
N6 Gd1 O9 Gd2 32.58(18) . . . 3_656 ?
O11 Gd1 O9 Gd2 123.11(14) . . . 3_656 ?
Gd2 Gd1 O9 Gd2 106.40(12) . . . 3_656 ?
O1 Gd1 O11 C29 18.6(5) . . . . ?
O2 Gd1 O11 C29 165.3(5) . . . . ?
O5 Gd1 O11 C29 -122.9(5) . . . . ?
O9 Gd1 O11 C29 -174.1(5) . . . . ?
O4 Gd1 O11 C29 -70.7(5) 3_656 . . . ?
O12 Gd1 O11 C29 68.9(5) . . . . ?
N1 Gd1 O11 C29 97.2(5) . . . . ?
N6 Gd1 O11 C29 -56.0(5) . . . . ?
Gd2 Gd1 O11 C29 -123.5(5) 3_656 . . . ?
Gd2 Gd1 O11 C29 -158.5(5) . . . . ?
O1 Gd1 O12 C30 0.8(5) . . . . ?
O2 Gd1 O12 C30 -128.7(5) . . . . ?
O5 Gd1 O12 C30 150.5(5) . . . . ?
O9 Gd1 O12 C30 175.3(6) . . . . ?
O4 Gd1 O12 C30 103.9(6) 3_656 . . . ?
N1 Gd1 O12 C30 -76.2(6) . . . . ?
N6 Gd1 O12 C30 54.7(6) . . . . ?
O11 Gd1 O12 C30 -48.6(6) . . . . ?
Gd2 Gd1 O12 C30 139.3(6) 3_656 . . . ?
Gd2 Gd1 O12 C30 -163.4(5) . . . . ?
O1 Gd1 N1 C7 -9.7(4) . . . . ?
O2 Gd1 N1 C7 -162.5(5) . . . . ?
O5 Gd1 N1 C7 -140.2(4) . . . . ?
O9 Gd1 N1 C7 138.6(4) . . . . ?
O4 Gd1 N1 C7 73.1(5) 3_656 . . . ?
O12 Gd1 N1 C7 72.9(4) . . . . ?
N6 Gd1 N1 C7 -56.6(5) . . . . ?
O11 Gd1 N1 C7 -89.7(4) . . . . ?
Gd2 Gd1 N1 C7 124.2(4) 3_656 . . . ?
Gd2 Gd1 N1 C7 -158.0(4) . . . . ?
O1 Gd1 N1 N2 165.0(3) . . . . ?
O2 Gd1 N1 N2 12.3(3) . . . . ?
O5 Gd1 N1 N2 34.6(4) . . . . ?
O9 Gd1 N1 N2 -46.6(3) . . . . ?
O4 Gd1 N1 N2 -112.1(3) 3_656 . . . ?
O12 Gd1 N1 N2 -112.3(3) . . . . ?
N6 Gd1 N1 N2 118.2(3) . . . . ?
O11 Gd1 N1 N2 85.1(3) . . . . ?
Gd2 Gd1 N1 N2 -61.0(3) 3_656 . . . ?
Gd2 Gd1 N1 N2 16.8(3) . . . . ?
C7 N1 N2 C9 163.7(4) . . . . ?
Gd1 N1 N2 C9 -11.9(5) . . . . ?
O4 Gd2 N3 C10 139.9(4) . . . . ?
O8 Gd2 N3 C10 -154.8(4) . . . . ?
O9 Gd2 N3 C10 73.7(4) 3_656 . . . ?
O7 Gd2 N3 C10 -81.2(4) . . . . ?
O5 Gd2 N3 C10 -9.8(4) . . . . ?
O2 Gd2 N3 C10 -3.0(4) . . . . ?
N4 Gd2 N3 C10 -125.4(5) . . . . ?
Gd1 Gd2 N3 C10 102.6(4) 3_656 . . . ?
Gd1 Gd2 N3 C10 0.0(4) . . . . ?
O4 Gd2 N3 O3 -37.1(3) . . . . ?
O8 Gd2 N3 O3 28.1(3) . . . . ?
O9 Gd2 N3 O3 -103.3(3) 3_656 . . . ?
O7 Gd2 N3 O3 101.8(3) . . . . ?
O5 Gd2 N3 O3 173.2(3) . . . . ?
O2 Gd2 N3 O3 -180.0(4) . . . . ?
N4 Gd2 N3 O3 57.6(6) . . . . ?
Gd1 Gd2 N3 O3 -74.4(3) 3_656 . . . ?
Gd1 Gd2 N3 O3 -177.0(3) . . . . ?
O4 Gd2 N4 C18 39.1(4) . . . . ?
O8 Gd2 N4 C18 -34.8(4) . . . . ?
O9 Gd2 N4 C18 96.4(4) 3_656 . . . ?
O7 Gd2 N4 C18 -107.4(4) . . . . ?
O5 Gd2 N4 C18 171.7(4) . . . . ?
O2 Gd2 N4 C18 -174.1(3) . . . . ?
N3 Gd2 N4 C18 -62.4(6) . . . . ?
Gd1 Gd2 N4 C18 71.2(4) 3_656 . . . ?
Gd1 Gd2 N4 C18 172.3(4) . . . . ?
O4 Gd2 N4 N5 -151.8(3) . . . . ?
O8 Gd2 N4 N5 134.3(3) . . . . ?
O9 Gd2 N4 N5 -94.6(3) 3_656 . . . ?
O7 Gd2 N4 N5 61.7(3) . . . . ?
O5 Gd2 N4 N5 -19.2(3) . . . . ?
O2 Gd2 N4 N5 -5.0(3) . . . . ?
N3 Gd2 N4 N5 106.7(5) . . . . ?
Gd1 Gd2 N4 N5 -119.7(3) 3_656 . . . ?
Gd1 Gd2 N4 N5 -18.6(3) . . . . ?
C18 N4 N5 C20 -173.1(4) . . . . ?
Gd2 N4 N5 C20 16.6(4) . . . . ?
O1 Gd1 N6 C21 -169.8(4) . . . . ?
O2 Gd1 N6 C21 -43.6(4) . . . . ?
O5 Gd1 N6 C21 -4.9(3) . . . . ?
O9 Gd1 N6 C21 40.0(4) . . . . ?
O4 Gd1 N6 C21 82.1(3) 3_656 . . . ?
O12 Gd1 N6 C21 132.8(3) . . . . ?
N1 Gd1 N6 C21 -121.5(3) . . . . ?
O11 Gd1 N6 C21 -87.2(3) . . . . ?
Gd2 Gd1 N6 C21 57.9(3) 3_656 . . . ?
Gd2 Gd1 N6 C21 -18.7(3) . . . . ?
O1 Gd1 N6 O6 11.1(3) . . . . ?
O2 Gd1 N6 O6 137.4(3) . . . . ?
O5 Gd1 N6 O6 176.0(3) . . . . ?
O9 Gd1 N6 O6 -139.0(3) . . . . ?
O4 Gd1 N6 O6 -96.9(3) 3_656 . . . ?
O12 Gd1 N6 O6 -46.2(3) . . . . ?
N1 Gd1 N6 O6 59.5(3) . . . . ?
O11 Gd1 N6 O6 93.8(3) . . . . ?
Gd2 Gd1 N6 O6 -121.1(3) 3_656 . . . ?
Gd2 Gd1 N6 O6 162.3(3) . . . . ?
Gd2 O9 C28 O10 117.53(19) 3_656 . . . ?
Gd1 O9 C28 O10 -93.1(3) . . . . ?
Gd2 O9 C28 O9 -62.47(19) 3_656 . . 3_656 ?
Gd1 O9 C28 O9 86.9(3) . . . 3_656 ?
Gd1 O1 C1 C2 163.1(4) . . . . ?
Gd1 O1 C1 C6 -19.6(8) . . . . ?
O1 C1 C2 C3 -178.3(5) . . . . ?
C6 C1 C2 C3 4.1(8) . . . . ?
C1 C2 C3 C4 -3.1(9) . . . . ?
C2 C3 C4 C5 -0.1(8) . . . . ?
C2 C3 C4 C8 179.3(5) . . . . ?
C3 C4 C5 C6 1.9(8) . . . . ?
C8 C4 C5 C6 -177.4(5) . . . . ?
C4 C5 C6 C1 -0.8(8) . . . . ?
C4 C5 C6 C7 -178.6(5) . . . . ?
O1 C1 C6 C5 -179.6(5) . . . . ?
C2 C1 C6 C5 -2.2(7) . . . . ?
O1 C1 C6 C7 -2.0(8) . . . . ?
C2 C1 C6 C7 175.4(5) . . . . ?
N2 N1 C7 C6 -176.0(5) . . . . ?
Gd1 N1 C7 C6 -1.0(8) . . . . ?
C5 C6 C7 N1 -171.3(5) . . . . ?
C1 C6 C7 N1 11.0(9) . . . . ?
N1 N2 C9 O2 1.3(7) . . . . ?
N1 N2 C9 C10 -177.1(4) . . . . ?
Gd1 O2 C9 N2 10.8(6) . . . . ?
Gd2 O2 C9 N2 -173.2(4) . . . . ?
Gd1 O2 C9 C10 -170.7(3) . . . . ?
Gd2 O2 C9 C10 5.2(6) . . . . ?
O3 N3 C10 C11 2.6(7) . . . . ?
Gd2 N3 C10 C11 -174.5(4) . . . . ?
O3 N3 C10 C9 -176.7(4) . . . . ?
Gd2 N3 C10 C9 6.1(6) . . . . ?
N2 C9 C10 N3 171.6(4) . . . . ?
O2 C9 C10 N3 -7.0(6) . . . . ?
N2 C9 C10 C11 -7.8(7) . . . . ?
O2 C9 C10 C11 173.7(4) . . . . ?
Gd2 O4 C12 C13 -130.4(4) . . . . ?
Gd1 O4 C12 C13 57.8(5) 3_656 . . . ?
Gd2 O4 C12 C17 51.3(5) . . . . ?
Gd1 O4 C12 C17 -120.5(4) 3_656 . . . ?
O4 C12 C13 C14 -178.1(4) . . . . ?
C17 C12 C13 C14 0.3(7) . . . . ?
C12 C13 C14 C15 -0.3(8) . . . . ?
C13 C14 C15 C16 0.7(7) . . . . ?
C13 C14 C15 C19 -180.0(5) . . . . ?
C14 C15 C16 C17 -1.1(7) . . . . ?
C19 C15 C16 C17 179.5(5) . . . . ?
C15 C16 C17 C18 178.0(5) . . . . ?
C15 C16 C17 C12 1.2(7) . . . . ?
O4 C12 C17 C16 177.7(4) . . . . ?
C13 C12 C17 C16 -0.7(7) . . . . ?
O4 C12 C17 C18 1.1(7) . . . . ?
C13 C12 C17 C18 -177.3(5) . . . . ?
N5 N4 C18 C17 176.9(4) . . . . ?
Gd2 N4 C18 C17 -13.6(7) . . . . ?
C16 C17 C18 N4 163.9(5) . . . . ?
C12 C17 C18 N4 -19.4(8) . . . . ?
N4 N5 C20 O5 2.1(6) . . . . ?
N4 N5 C20 C21 -173.6(3) . . . . ?
Gd2 O5 C20 N5 -21.1(6) . . . . ?
Gd1 O5 C20 N5 -177.6(3) . . . . ?
Gd2 O5 C20 C21 154.6(3) . . . . ?
Gd1 O5 C20 C21 -1.9(5) . . . . ?
O6 N6 C21 C22 1.9(6) . . . . ?
Gd1 N6 C21 C22 -177.2(3) . . . . ?
O6 N6 C21 C20 -175.3(3) . . . . ?
Gd1 N6 C21 C20 5.7(5) . . . . ?
N5 C20 C21 N6 173.5(4) . . . . ?
O5 C20 C21 N6 -2.6(5) . . . . ?
N5 C20 C21 C22 -3.7(6) . . . . ?
O5 C20 C21 C22 -179.8(4) . . . . ?
Gd2 O7 C24 C25 11.2(9) . . . . ?
Gd2 O7 C24 C23 -170.8(4) . . . . ?
O7 C24 C25 C26 9.4(10) . . . . ?
C23 C24 C25 C26 -168.6(6) . . . . ?
Gd2 O8 C26 C25 -22.3(7) . . . . ?
Gd2 O8 C26 C27 158.0(4) . . . . ?
C24 C25 C26 O8 -4.0(9) . . . . ?
C24 C25 C26 C27 175.7(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6 O1 0.84 2.01 2.690(5) 136.8 .
O11 H11 O7 0.95 2.03 2.829(5) 141.1 .
O12 H12 O13 0.95 1.92 2.671(6) 133.8 3_656
O13 H13A O10 0.84 2.05 2.662(4) 129.7 .

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.259
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.094
####################################################################### 
# 
# 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_m20161021h1_sq
_database_code_depnum_ccdc_archive 'CCDC 1578155'
_audit_update_record             
;
2017-10-05 deposited with the CCDC.
2017-12-14 downloaded from the CCDC.
;
_audit_creation_date             2017-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/8
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H73 Er4 N13 O23, C H4 O, H2 O'
_chemical_formula_sum            'C60 H79 Er4 N13 O25'
_chemical_formula_weight         2051.40
_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'
Er Er -0.2586 4.9576 '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                   29.452(2)
_cell_length_b                   32.301(2)
_cell_length_c                   19.9402(15)
_cell_angle_alpha                90
_cell_angle_beta                 127.7200(10)
_cell_angle_gamma                90
_cell_volume                     15005.5(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    20324
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.614
_shelx_estimated_absorpt_T_min   0.437
_exptl_absorpt_coefficient_mu    4.511
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   REQAB(Rigaku,1998)
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             8016
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            76320
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.686
_diffrn_reflns_theta_min         3.013
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  "'Rigaku Xtalab P200"
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15020
_reflns_number_total             17204
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.630
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     948
_refine_ls_number_reflns         17204
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0261
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0235P)²+66.8638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0638
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O21-H21
 0.87 with sigma of 0.01
 C58-H21
 1.912983 with sigma of 0.02
 Er4-H21
 3.091569 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O24) \\sim Ueq, Uanis(O27) \\sim Ueq, Uanis(C59) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4.a Free rotating group:
 O27(H27A,H27B)
4.b Rotating group:
 O22(H22A,H22B), O23(H23A,H23B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C5(H5), C7(H7), C13(H13), C14(H14), C16(H16), C18(H18),
 C24(H24), C25(H25), C27(H27), C29(H29), C35(H35), C36(H36), C38(H38), C40(H40),
  C47(H47), C52(H52), C55(H55)
4.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C19(H19A,H19B,H19C), C22(H22C,H22D,
 H22E), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C41(H41A,H41B,H41C), C44(H44A,
 H44B,H44C), C45(H45A,H45B,H45C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C),
 C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C)
4.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6), O9(H9), O12(H12), O24(H24A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Er1 Er 0.75754(2) 0.44618(2) 0.69861(2) 0.01449(4) Uani 1 1 d . . . . .
Er2 Er 0.70669(2) 0.34877(2) 0.56026(2) 0.01517(4) Uani 1 1 d . . . . .
Er3 Er 0.80382(2) 0.30185(2) 0.78637(2) 0.01577(4) Uani 1 1 d . . . . .
Er4 Er 0.88350(2) 0.39982(2) 0.91621(2) 0.01458(4) Uani 1 1 d D . . . .
O1 O 0.68084(10) 0.41544(7) 0.57542(14) 0.0168(5) Uani 1 1 d . . . . .
O2 O 0.78279(10) 0.41206(7) 0.82008(14) 0.0166(5) Uani 1 1 d . . . . .
O3 O 0.86028(11) 0.40114(8) 1.06424(15) 0.0231(6) Uani 1 1 d . . . . .
H3 H 0.8957 0.3999 1.0890 0.035 Uiso 1 1 calc GR . . . .
O4 O 0.63269(10) 0.34205(8) 0.42558(15) 0.0213(5) Uani 1 1 d . . . . .
O5 O 0.78402(10) 0.30582(7) 0.65146(14) 0.0166(5) Uani 1 1 d . . . . .
O6 O 0.92119(12) 0.24772(9) 0.83513(17) 0.0358(7) Uani 1 1 d . . . . .
H6 H 0.9207 0.2473 0.8768 0.054 Uiso 1 1 calc GR . . . .
O7 O 0.85222(10) 0.33170(7) 0.91691(15) 0.0178(5) Uani 1 1 d . . . . .
O8 O 0.71644(10) 0.33248(7) 0.68439(14) 0.0175(5) Uani 1 1 d . . . . .
O9 O 0.56298(10) 0.33864(9) 0.46569(15) 0.0255(6) Uani 1 1 d . . . . .
H9 H 0.5675 0.3391 0.4279 0.038 Uiso 1 1 calc GR . . . .
O10 O 0.94592(10) 0.40465(8) 1.05649(15) 0.0210(5) Uani 1 1 d . . . . .
O11 O 0.85656(10) 0.44413(7) 0.80561(14) 0.0161(5) Uani 1 1 d . . . . .
O12 O 0.80789(11) 0.50288(8) 0.59610(16) 0.0261(6) Uani 1 1 d . . . . .
H12 H 0.7733 0.4977 0.5562 0.039 Uiso 1 1 calc GR . . . .
O13 O 0.70353(10) 0.49984(8) 0.61130(15) 0.0208(5) Uani 1 1 d . . . . .
O14 O 0.76939(10) 0.50017(8) 0.78592(15) 0.0207(5) Uani 1 1 d . . . . .
O15 O 0.74331(11) 0.24517(7) 0.71473(15) 0.0212(5) Uani 1 1 d . . . . .
O16 O 0.84384(11) 0.24710(8) 0.87948(15) 0.0229(5) Uani 1 1 d . . . . .
O17 O 0.78750(9) 0.38950(7) 0.66764(14) 0.0152(5) Uani 1 1 d . . . . .
O18 O 0.85187(10) 0.35933(7) 0.79335(14) 0.0170(5) Uani 1 1 d . . . . .
O19 O 0.87562(10) 0.37548(8) 0.70971(15) 0.0218(5) Uani 1 1 d . . . . .
O20 O 0.95955(11) 0.35260(8) 0.95758(17) 0.0269(6) Uani 1 1 d . . . . .
O21 O 0.87223(11) 0.47522(8) 0.94157(15) 0.0206(5) Uani 1 1 d D . . . .
H21 H 0.8431(12) 0.4891(7) 0.8986(9) 0.031 Uiso 1 1 d DR . . . .
O22 O 0.72727(11) 0.39846(8) 0.48827(15) 0.0212(5) Uani 1 1 d . . . . .
H22A H 0.7108 0.3903 0.4359 0.032 Uiso 1 1 d GR . . . .
H22B H 0.7645 0.4000 0.5154 0.032 Uiso 1 1 d GR . . . .
O23 O 0.67588(10) 0.27055(8) 0.54008(16) 0.0225(5) Uani 1 1 d . . . . .
H23A H 0.6390 0.2686 0.5179 0.034 Uiso 1 1 d GR . . . .
H23B H 0.6966 0.2576 0.5898 0.034 Uiso 1 1 d GR . . . .
N1 N 0.67896(13) 0.43254(9) 0.70917(18) 0.0179(6) Uani 1 1 d . . . . .
N2 N 0.69559(12) 0.42550(9) 0.79146(18) 0.0185(6) Uani 1 1 d . . . . .
N3 N 0.83150(13) 0.40496(9) 0.97840(18) 0.0188(6) Uani 1 1 d . . . . .
N4 N 0.74543(12) 0.31236(9) 0.49721(18) 0.0174(6) Uani 1 1 d . . . . .
N5 N 0.79819(12) 0.29050(9) 0.55220(18) 0.0174(6) Uani 1 1 d . . . . .
N6 N 0.87210(13) 0.26708(9) 0.76728(18) 0.0214(6) Uani 1 1 d . . . . .
N7 N 0.73793(12) 0.31044(9) 0.82353(18) 0.0187(6) Uani 1 1 d . . . . .
N8 N 0.67917(12) 0.31633(10) 0.75529(19) 0.0207(6) Uani 1 1 d . . . . .
N9 N 0.61573(12) 0.33730(9) 0.54417(19) 0.0218(7) Uani 1 1 d . . . . .
N10 N 0.96138(12) 0.44127(9) 0.94044(17) 0.0172(6) Uani 1 1 d . . . . .
N11 N 0.95080(12) 0.46508(9) 0.87258(18) 0.0188(6) Uani 1 1 d . . . . .
N12 N 0.82371(13) 0.48282(9) 0.66980(18) 0.0181(6) Uani 1 1 d . . . . .
N14 N 1.01939(17) 0.30851(14) 0.9633(3) 0.0480(10) Uani 1 1 d . . . . .
C1 C 0.62623(14) 0.42900(11) 0.5271(2) 0.0183(7) Uani 1 1 d . . . . .
C2 C 0.59538(15) 0.43309(11) 0.4392(2) 0.0209(7) Uani 1 1 d . . . . .
H2 H 0.6137 0.4266 0.4145 0.025 Uiso 1 1 calc R . . . .
C3 C 0.53907(16) 0.44634(11) 0.3878(2) 0.0241(8) Uani 1 1 d . . . . .
H3A H 0.5199 0.4497 0.3287 0.029 Uiso 1 1 calc R . . . .
C4 C 0.50953(15) 0.45502(12) 0.4206(2) 0.0231(8) Uani 1 1 d . . . . .
C5 C 0.53903(15) 0.45005(11) 0.5065(2) 0.0220(8) Uani 1 1 d . . . . .
H5 H 0.5194 0.4547 0.5298 0.026 Uiso 1 1 calc R . . . .
C6 C 0.59738(15) 0.43829(11) 0.5611(2) 0.0192(7) Uani 1 1 d . . . . .
C7 C 0.62441(15) 0.43404(11) 0.6509(2) 0.0208(7) Uani 1 1 d . . . . .
H7 H 0.6003 0.4323 0.6674 0.025 Uiso 1 1 calc R . . . .
C8 C 0.44701(17) 0.46782(14) 0.3625(3) 0.0344(10) Uani 1 1 d . . . . .
H8A H 0.4429 0.4933 0.3325 0.052 Uiso 1 1 calc GR . . . .
H8B H 0.4335 0.4727 0.3961 0.052 Uiso 1 1 calc GR . . . .
H8C H 0.4241 0.4458 0.3212 0.052 Uiso 1 1 calc GR . . . .
C9 C 0.74980(14) 0.41537(10) 0.8426(2) 0.0158(7) Uani 1 1 d . . . . .
C10 C 0.77685(15) 0.40883(11) 0.9337(2) 0.0176(7) Uani 1 1 d . . . . .
C11 C 0.74424(17) 0.40790(13) 0.9688(2) 0.0266(8) Uani 1 1 d . . . . .
H11A H 0.7561 0.3837 1.0058 0.040 Uiso 1 1 calc GR . . . .
H11B H 0.7030 0.4062 0.9221 0.040 Uiso 1 1 calc GR . . . .
H11C H 0.7522 0.4332 1.0015 0.040 Uiso 1 1 calc GR . . . .
C12 C 0.62812(15) 0.34526(11) 0.3559(2) 0.0196(7) Uani 1 1 d . . . . .
C13 C 0.57678(16) 0.36122(12) 0.2825(2) 0.0251(8) Uani 1 1 d . . . . .
H13 H 0.5474 0.3702 0.2856 0.030 Uiso 1 1 calc R . . . .
C14 C 0.56811(16) 0.36408(12) 0.2066(2) 0.0243(8) Uani 1 1 d . . . . .
H14 H 0.5329 0.3749 0.1584 0.029 Uiso 1 1 calc R . . . .
C15 C 0.60979(16) 0.35138(11) 0.1993(2) 0.0243(8) Uani 1 1 d . . . . .
C16 C 0.66073(16) 0.33565(11) 0.2706(2) 0.0212(7) Uani 1 1 d . . . . .
H16 H 0.6896 0.3269 0.2660 0.025 Uiso 1 1 calc R . . . .
C17 C 0.67145(15) 0.33209(11) 0.3496(2) 0.0191(7) Uani 1 1 d . . . . .
C18 C 0.72508(15) 0.31297(11) 0.4185(2) 0.0182(7) Uani 1 1 d . . . . .
H18 H 0.7471 0.2998 0.4045 0.022 Uiso 1 1 calc R . . . .
C19 C 0.59832(18) 0.35340(13) 0.1140(2) 0.0303(9) Uani 1 1 d . . . . .
H19A H 0.5768 0.3288 0.0806 0.045 Uiso 1 1 calc GR . . . .
H19B H 0.6349 0.3544 0.1228 0.045 Uiso 1 1 calc GR . . . .
H19C H 0.5759 0.3783 0.0835 0.045 Uiso 1 1 calc GR . . . .
C20 C 0.81332(14) 0.28963(10) 0.6290(2) 0.0166(7) Uani 1 1 d . . . . .
C21 C 0.86783(14) 0.26915(11) 0.6991(2) 0.0183(7) Uani 1 1 d . . . . .
C22 C 0.91157(16) 0.25462(12) 0.6894(2) 0.0255(8) Uani 1 1 d . . . . .
H22C H 0.9388 0.2771 0.7047 0.038 Uiso 1 1 calc GR . . . .
H22D H 0.8925 0.2464 0.6304 0.038 Uiso 1 1 calc GR . . . .
H22E H 0.9322 0.2308 0.7267 0.038 Uiso 1 1 calc GR . . . .
C23 C 0.85574(16) 0.31570(11) 0.9821(2) 0.0192(7) Uani 1 1 d . . . . .
C24 C 0.90983(16) 0.31070(11) 1.0616(2) 0.0233(8) Uani 1 1 d . . . . .
H24 H 0.9436 0.3174 1.0676 0.028 Uiso 1 1 calc R . . . .
C25 C 0.91470(17) 0.29636(11) 1.1306(2) 0.0242(8) Uani 1 1 d . . . . .
H25 H 0.9519 0.2933 1.1831 0.029 Uiso 1 1 calc R . . . .
C26 C 0.86667(17) 0.28607(12) 1.1261(2) 0.0246(8) Uani 1 1 d . . . . .
C27 C 0.81329(16) 0.29103(11) 1.0480(2) 0.0215(8) Uani 1 1 d . . . . .
H27 H 0.7799 0.2852 1.0434 0.026 Uiso 1 1 calc R . . . .
C28 C 0.80672(15) 0.30426(11) 0.9754(2) 0.0188(7) Uani 1 1 d . . . . .
C29 C 0.74911(15) 0.30803(11) 0.8965(2) 0.0197(7) Uani 1 1 d . . . . .
H29 H 0.7179 0.3088 0.8990 0.024 Uiso 1 1 calc R . . . .
C30 C 0.87359(19) 0.27124(14) 1.2037(2) 0.0325(10) Uani 1 1 d . . . . .
H30A H 0.8915 0.2438 1.2200 0.049 Uiso 1 1 calc GR . . . .
H30B H 0.8358 0.2696 1.1911 0.049 Uiso 1 1 calc GR . . . .
H30C H 0.8979 0.2907 1.2505 0.049 Uiso 1 1 calc GR . . . .
C31 C 0.67390(15) 0.32692(11) 0.6877(2) 0.0188(7) Uani 1 1 d . . . . .
C32 C 0.61506(15) 0.33110(11) 0.6070(2) 0.0202(7) Uani 1 1 d . . . . .
C33 C 0.56236(17) 0.32613(15) 0.6010(3) 0.0338(10) Uani 1 1 d . . . . .
H33A H 0.5479 0.3535 0.6010 0.051 Uiso 1 1 calc GR . . . .
H33B H 0.5716 0.3101 0.6497 0.051 Uiso 1 1 calc GR . . . .
H33C H 0.5329 0.3115 0.5484 0.051 Uiso 1 1 calc GR . . . .
C34 C 1.00295(15) 0.40424(11) 1.1085(2) 0.0191(7) Uani 1 1 d . . . . .
C35 C 1.03248(15) 0.38370(11) 1.1867(2) 0.0212(7) Uani 1 1 d . . . . .
H35 H 1.0112 0.3692 1.2005 0.025 Uiso 1 1 calc R . . . .
C36 C 1.09193(16) 0.38397(11) 1.2443(2) 0.0223(8) Uani 1 1 d . . . . .
H36 H 1.1103 0.3695 1.2964 0.027 Uiso 1 1 calc R . . . .
C37 C 1.12521(15) 0.40504(11) 1.2276(2) 0.0214(8) Uani 1 1 d . . . . .
C38 C 1.09646(15) 0.42515(11) 1.1498(2) 0.0206(7) Uani 1 1 d . . . . .
H38 H 1.1184 0.4400 1.1375 0.025 Uiso 1 1 calc R . . . .
C39 C 1.03655(15) 0.42455(11) 1.0888(2) 0.0188(7) Uani 1 1 d . . . . .
C40 C 1.01292(15) 0.44584(11) 1.0098(2) 0.0196(7) Uani 1 1 d . . . . .
H40 H 1.0373 0.4647 1.0088 0.023 Uiso 1 1 calc R . . . .
C41 C 1.18971(15) 0.40762(12) 1.2925(2) 0.0264(8) Uani 1 1 d . . . . .
H41A H 1.2005 0.4352 1.3186 0.040 Uiso 1 1 calc GR . . . .
H41B H 1.2075 0.4028 1.2647 0.040 Uiso 1 1 calc GR . . . .
H41C H 1.2030 0.3866 1.3363 0.040 Uiso 1 1 calc GR . . . .
C42 C 0.89672(15) 0.46355(10) 0.8079(2) 0.0168(7) Uani 1 1 d . . . . .
C43 C 0.87780(15) 0.48552(10) 0.7292(2) 0.0169(7) Uani 1 1 d . . . . .
C44 C 0.92023(16) 0.50674(12) 0.7232(2) 0.0238(8) Uani 1 1 d . . . . .
H44A H 0.9294 0.4888 0.6932 0.036 Uiso 1 1 calc GR . . . .
H44B H 0.9553 0.5125 0.7803 0.036 Uiso 1 1 calc GR . . . .
H44C H 0.9038 0.5328 0.6921 0.036 Uiso 1 1 calc GR . . . .
C45 C 0.63264(19) 0.55144(14) 0.5339(3) 0.0376(11) Uani 1 1 d . . . . .
H45A H 0.6498 0.5638 0.5093 0.056 Uiso 1 1 calc GR . . . .
H45B H 0.6143 0.5731 0.5443 0.056 Uiso 1 1 calc GR . . . .
H45C H 0.6038 0.5309 0.4945 0.056 Uiso 1 1 calc GR . . . .
C46 C 0.67878(15) 0.53055(11) 0.6165(2) 0.0222(8) Uani 1 1 d . . . . .
C47 C 0.69221(16) 0.54542(12) 0.6925(2) 0.0254(8) Uani 1 1 d . . . . .
H47 H 0.6694 0.5673 0.6895 0.030 Uiso 1 1 calc R . . . .
C48 C 0.73724(16) 0.53020(11) 0.7730(2) 0.0224(8) Uani 1 1 d . . . . .
C49 C 0.7497(2) 0.55148(15) 0.8496(3) 0.0426(12) Uani 1 1 d . . . . .
H49A H 0.7475 0.5313 0.8843 0.064 Uiso 1 1 calc GR . . . .
H49B H 0.7214 0.5735 0.8316 0.064 Uiso 1 1 calc GR . . . .
H49C H 0.7883 0.5635 0.8831 0.064 Uiso 1 1 calc GR . . . .
C50 C 0.6816(2) 0.18787(16) 0.6758(3) 0.0452(12) Uani 1 1 d . . . . .
H50A H 0.6518 0.2056 0.6294 0.068 Uiso 1 1 calc GR . . . .
H50B H 0.6662 0.1738 0.7017 0.068 Uiso 1 1 calc GR . . . .
H50C H 0.6936 0.1672 0.6536 0.068 Uiso 1 1 calc GR . . . .
C51 C 0.73239(17) 0.21394(12) 0.7416(2) 0.0257(8) Uani 1 1 d . . . . .
C52 C 0.76554(18) 0.20200(12) 0.8270(3) 0.0290(9) Uani 1 1 d . . . . .
H52 H 0.7502 0.1815 0.8423 0.035 Uiso 1 1 calc R . . . .
C53 C 0.81976(18) 0.21824(12) 0.8912(2) 0.0267(8) Uani 1 1 d . . . . .
C54 C 0.8526(2) 0.20090(13) 0.9797(3) 0.0354(10) Uani 1 1 d . . . . .
H54A H 0.8923 0.1954 1.0021 0.053 Uiso 1 1 calc GR . . . .
H54B H 0.8346 0.1751 0.9782 0.053 Uiso 1 1 calc GR . . . .
H54C H 0.8523 0.2210 1.0163 0.053 Uiso 1 1 calc GR . . . .
C55 C 0.98160(19) 0.33977(15) 0.9286(3) 0.0383(11) Uani 1 1 d . . . . .
H55 H 0.9722 0.3522 0.8783 0.046 Uiso 1 1 calc R . . . .
C56 C 1.0298(3) 0.2879(2) 1.0363(4) 0.075(2) Uani 1 1 d . . . . .
H56A H 1.0402 0.3085 1.0797 0.112 Uiso 1 1 calc GR . . . .
H56B H 1.0613 0.2680 1.0596 0.112 Uiso 1 1 calc GR . . . .
H56C H 0.9950 0.2733 1.0190 0.112 Uiso 1 1 calc GR . . . .
C57 C 1.0432(2) 0.2901(2) 0.9243(4) 0.0658(18) Uani 1 1 d . . . . .
H57A H 1.0280 0.2620 0.9052 0.099 Uiso 1 1 calc GR . . . .
H57B H 1.0851 0.2889 0.9658 0.099 Uiso 1 1 calc GR . . . .
H57C H 1.0325 0.3068 0.8756 0.099 Uiso 1 1 calc GR . . . .
C58 C 0.88639(18) 0.49453(13) 1.0172(2) 0.0298(9) Uani 1 1 d D . . . .
H58A H 0.8840 0.5247 1.0103 0.045 Uiso 1 1 calc GR . . . .
H58B H 0.9255 0.4868 1.0656 0.045 Uiso 1 1 calc GR . . . .
H58C H 0.8593 0.4853 1.0273 0.045 Uiso 1 1 calc GR . . . .
C62 C 0.83974(14) 0.37483(10) 0.7229(2) 0.0170(7) Uani 1 1 d . . . . .
O24 O 0.83987(13) 0.40347(10) 0.55675(19) 0.0352(7) Uani 1 1 d . U . . .
H24A H 0.8514 0.3970 0.6057 0.053 Uiso 1 1 calc GR . . . .
C59 C 0.8654(2) 0.37680(16) 0.5316(3) 0.0452(12) Uani 1 1 d . U . . .
H59A H 0.8478 0.3816 0.4717 0.068 Uiso 1 1 calc GR . . . .
H59B H 0.8594 0.3479 0.5394 0.068 Uiso 1 1 calc GR . . . .
H59C H 0.9067 0.3825 0.5663 0.068 Uiso 1 1 calc GR . . . .
O27 O 0.69810(13) 0.48343(9) 0.47106(19) 0.0323(6) Uani 1 1 d . U . . .
H27A H 0.6733 0.4925 0.4195 0.049 Uiso 1 1 d G . . . .
H27B H 0.6854 0.4881 0.4999 0.049 Uiso 1 1 d G . . . .


_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
Er1 Er2 3.8339(3) . ?
Er1 Er4 3.8905(3) . ?
Er1 O1 2.309(2) . ?
Er1 O2 2.330(2) . ?
Er1 O11 2.334(2) . ?
Er1 O13 2.275(2) . ?
Er1 O14 2.335(2) . ?
Er1 O17 2.276(2) . ?
Er1 N1 2.488(3) . ?
Er1 N12 2.627(3) . ?
Er2 Er3 3.8764(3) . ?
Er2 O1 2.365(2) . ?
Er2 O4 2.202(2) . ?
Er2 O5 2.313(2) . ?
Er2 O8 2.370(2) . ?
Er2 O17 2.397(2) . ?
Er2 O22 2.464(2) . ?
Er2 O23 2.631(2) . ?
Er2 N4 2.454(3) . ?
Er2 N9 2.523(3) . ?
Er3 Er4 3.8458(3) . ?
Er3 O5 2.382(2) . ?
Er3 O7 2.280(2) . ?
Er3 O8 2.310(2) . ?
Er3 O15 2.335(2) . ?
Er3 O16 2.299(2) . ?
Er3 O18 2.287(2) . ?
Er3 N6 2.527(3) . ?
Er3 N7 2.480(3) . ?
Er4 O2 2.382(2) . ?
Er4 O7 2.389(2) . ?
Er4 O10 2.222(2) . ?
Er4 O11 2.324(2) . ?
Er4 O18 2.406(2) . ?
Er4 O20 2.401(3) . ?
Er4 O21 2.550(2) . ?
Er4 N3 2.497(3) . ?
Er4 N10 2.435(3) . ?
O1 C1 1.346(4) . ?
O2 C9 1.300(4) . ?
O3 H3 0.8400 . ?
O3 N3 1.374(4) . ?
O4 C12 1.316(4) . ?
O5 C20 1.301(4) . ?
O6 H6 0.8400 . ?
O6 N6 1.385(4) . ?
O7 C23 1.342(4) . ?
O8 C31 1.306(4) . ?
O9 H9 0.8400 . ?
O9 N9 1.375(4) . ?
O10 C34 1.329(4) . ?
O11 C42 1.315(4) . ?
O12 H12 0.8400 . ?
O12 N12 1.400(4) . ?
O13 C46 1.273(4) . ?
O14 C48 1.267(4) . ?
O15 C51 1.272(4) . ?
O16 C53 1.277(5) . ?
O17 C62 1.316(4) . ?
O18 C62 1.319(4) . ?
O19 C62 1.235(4) . ?
O20 C55 1.177(5) . ?
O21 H21 0.879(9) . ?
O21 C58 1.438(4) . ?
O22 H22A 0.8798 . ?
O22 H22B 0.8794 . ?
O23 H23A 0.8886 . ?
O23 H23B 0.8881 . ?
N1 N2 1.414(4) . ?
N1 C7 1.284(5) . ?
N2 C9 1.305(4) . ?
N3 C10 1.283(4) . ?
N4 N5 1.425(4) . ?
N4 C18 1.294(4) . ?
N5 C20 1.307(4) . ?
N6 C21 1.289(5) . ?
N7 N8 1.415(4) . ?
N7 C29 1.282(4) . ?
N8 C31 1.305(5) . ?
N9 C32 1.281(5) . ?
N10 N11 1.416(4) . ?
N10 C40 1.292(4) . ?
N11 C42 1.300(4) . ?
N12 C43 1.281(4) . ?
N14 C55 1.340(6) . ?
N14 C56 1.453(7) . ?
N14 C57 1.455(7) . ?
C1 C2 1.402(5) . ?
C1 C6 1.407(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(5) . ?
C3 H3A 0.9500 . ?
C3 C4 1.400(6) . ?
C4 C5 1.376(5) . ?
C4 C8 1.515(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.412(5) . ?
C6 C7 1.453(5) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.487(5) . ?
C10 C11 1.495(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.409(5) . ?
C12 C17 1.421(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(6) . ?
C15 C16 1.385(5) . ?
C15 C19 1.520(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.410(5) . ?
C17 C18 1.452(5) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.491(5) . ?
C21 C22 1.490(5) . ?
C22 H22C 0.9800 . ?
C22 H22D 0.9800 . ?
C22 H22E 0.9800 . ?
C23 C24 1.410(5) . ?
C23 C28 1.415(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.373(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.402(6) . ?
C26 C27 1.388(5) . ?
C26 C30 1.510(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.404(5) . ?
C28 C29 1.450(5) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.483(5) . ?
C32 C33 1.491(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.403(5) . ?
C34 C39 1.428(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.392(5) . ?
C37 C38 1.392(5) . ?
C37 C41 1.511(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.402(5) . ?
C39 C40 1.449(5) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.484(5) . ?
C43 C44 1.493(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C46 1.509(5) . ?
C46 C47 1.395(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.405(5) . ?
C48 C49 1.502(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C51 1.506(6) . ?
C51 C52 1.403(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.401(6) . ?
C53 C54 1.508(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
O24 H24A 0.8400 . ?
O24 C59 1.423(6) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
O27 H27A 0.8701 . ?
O27 H27B 0.8701 . ?

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
Er2 Er1 Er4 99.949(6) . . ?
O1 Er1 Er2 35.36(6) . . ?
O1 Er1 Er4 131.73(6) . . ?
O1 Er1 O2 112.63(8) . . ?
O1 Er1 O11 145.31(8) . . ?
O1 Er1 O14 135.81(8) . . ?
O1 Er1 N1 70.04(9) . . ?
O1 Er1 N12 109.57(9) . . ?
O2 Er1 Er2 95.48(6) . . ?
O2 Er1 Er4 34.77(6) . . ?
O2 Er1 O11 67.10(8) . . ?
O2 Er1 O14 76.77(8) . . ?
O2 Er1 N1 63.27(9) . . ?
O2 Er1 N12 129.26(8) . . ?
O11 Er1 Er2 110.74(6) . . ?
O11 Er1 Er4 33.28(6) . . ?
O11 Er1 O14 78.83(8) . . ?
O11 Er1 N1 128.63(9) . . ?
O11 Er1 N12 62.18(8) . . ?
O13 Er1 Er2 106.99(6) . . ?
O13 Er1 Er4 152.85(6) . . ?
O13 Er1 O1 75.08(8) . . ?
O13 Er1 O2 141.70(9) . . ?
O13 Er1 O11 128.21(8) . . ?
O13 Er1 O14 73.57(9) . . ?
O13 Er1 O17 127.65(8) . . ?
O13 Er1 N1 87.05(9) . . ?
O13 Er1 N12 75.78(9) . . ?
O14 Er1 Er2 164.58(6) . . ?
O14 Er1 Er4 81.39(6) . . ?
O14 Er1 N1 77.97(9) . . ?
O14 Er1 N12 91.95(9) . . ?
O17 Er1 Er2 35.91(6) . . ?
O17 Er1 Er4 74.31(6) . . ?
O17 Er1 O1 69.81(8) . . ?
O17 Er1 O2 88.36(8) . . ?
O17 Er1 O11 75.54(8) . . ?
O17 Er1 O14 153.82(8) . . ?
O17 Er1 N1 114.57(9) . . ?
O17 Er1 N12 80.82(9) . . ?
N1 Er1 Er2 86.65(7) . . ?
N1 Er1 Er4 98.00(7) . . ?
N1 Er1 N12 162.05(9) . . ?
N12 Er1 Er2 103.18(6) . . ?
N12 Er1 Er4 95.08(6) . . ?
Er1 Er2 Er3 78.376(6) . . ?
O1 Er2 Er1 34.42(5) . . ?
O1 Er2 Er3 105.88(6) . . ?
O1 Er2 O8 84.92(8) . . ?
O1 Er2 O17 66.87(8) . . ?
O1 Er2 O22 72.20(8) . . ?
O1 Er2 O23 141.84(8) . . ?
O1 Er2 N4 142.10(9) . . ?
O1 Er2 N9 75.53(9) . . ?
O4 Er2 Er1 128.17(7) . . ?
O4 Er2 Er3 148.83(7) . . ?
O4 Er2 O1 95.15(9) . . ?
O4 Er2 O5 131.58(9) . . ?
O4 Er2 O8 130.47(9) . . ?
O4 Er2 O17 147.63(9) . . ?
O4 Er2 O22 76.48(9) . . ?
O4 Er2 O23 74.18(9) . . ?
O4 Er2 N4 75.60(9) . . ?
O4 Er2 N9 69.44(10) . . ?
O5 Er2 Er1 99.39(6) . . ?
O5 Er2 Er3 34.92(6) . . ?
O5 Er2 O1 133.23(8) . . ?
O5 Er2 O8 67.29(8) . . ?
O5 Er2 O17 70.42(8) . . ?
O5 Er2 O22 111.96(8) . . ?
O5 Er2 O23 68.03(8) . . ?
O5 Er2 N4 64.70(9) . . ?
O5 Er2 N9 118.04(9) . . ?
O8 Er2 Er1 71.71(6) . . ?
O8 Er2 Er3 33.57(6) . . ?
O8 Er2 O17 76.66(8) . . ?
O8 Er2 O22 146.87(8) . . ?
O8 Er2 O23 75.91(8) . . ?
O8 Er2 N4 129.17(9) . . ?
O8 Er2 N9 62.67(9) . . ?
O17 Er2 Er1 33.84(5) . . ?
O17 Er2 Er3 63.43(5) . . ?
O17 Er2 O22 72.49(8) . . ?
O17 Er2 O23 136.46(7) . . ?
O17 Er2 N4 101.65(9) . . ?
O17 Er2 N9 126.23(9) . . ?
O22 Er2 Er1 75.97(6) . . ?
O22 Er2 Er3 131.52(6) . . ?
O22 Er2 O23 136.17(8) . . ?
O22 Er2 N9 129.96(9) . . ?
O23 Er2 Er1 147.62(6) . . ?
O23 Er2 Er3 75.08(5) . . ?
N4 Er2 Er1 131.50(7) . . ?
N4 Er2 Er3 99.50(7) . . ?
N4 Er2 O22 69.90(9) . . ?
N4 Er2 O23 71.73(9) . . ?
N4 Er2 N9 130.91(10) . . ?
N9 Er2 Er1 97.41(7) . . ?
N9 Er2 Er3 93.51(7) . . ?
N9 Er2 O23 66.39(9) . . ?
Er4 Er3 Er2 99.988(6) . . ?
O5 Er3 Er2 33.77(6) . . ?
O5 Er3 Er4 110.05(6) . . ?
O5 Er3 N6 61.41(9) . . ?
O5 Er3 N7 129.47(9) . . ?
O7 Er3 Er2 131.58(6) . . ?
O7 Er3 Er4 35.47(6) . . ?
O7 Er3 O5 144.77(8) . . ?
O7 Er3 O8 113.93(8) . . ?
O7 Er3 O15 137.74(8) . . ?
O7 Er3 O16 75.51(9) . . ?
O7 Er3 O18 69.86(8) . . ?
O7 Er3 N6 111.14(9) . . ?
O7 Er3 N7 70.64(9) . . ?
O8 Er3 Er2 34.57(6) . . ?
O8 Er3 Er4 97.61(6) . . ?
O8 Er3 O5 67.14(8) . . ?
O8 Er3 O15 77.00(8) . . ?
O8 Er3 N6 128.21(9) . . ?
O8 Er3 N7 63.96(9) . . ?
O15 Er3 Er2 81.43(6) . . ?
O15 Er3 Er4 168.49(6) . . ?
O15 Er3 O5 77.49(8) . . ?
O15 Er3 N6 86.52(9) . . ?
O15 Er3 N7 80.02(9) . . ?
O16 Er3 Er2 152.73(6) . . ?
O16 Er3 Er4 106.80(6) . . ?
O16 Er3 O5 127.15(8) . . ?
O16 Er3 O8 141.73(9) . . ?
O16 Er3 O15 73.34(9) . . ?
O16 Er3 N6 73.61(9) . . ?
O16 Er3 N7 87.31(9) . . ?
O18 Er3 Er2 75.06(6) . . ?
O18 Er3 Er4 35.98(6) . . ?
O18 Er3 O5 74.92(8) . . ?
O18 Er3 O8 91.17(8) . . ?
O18 Er3 O15 152.39(8) . . ?
O18 Er3 O16 125.67(9) . . ?
O18 Er3 N6 81.38(9) . . ?
O18 Er3 N7 117.33(9) . . ?
N6 Er3 Er2 95.02(7) . . ?
N6 Er3 Er4 104.65(7) . . ?
N7 Er3 Er2 98.52(7) . . ?
N7 Er3 Er4 88.48(7) . . ?
N7 Er3 N6 159.21(10) . . ?
Er3 Er4 Er1 78.063(6) . . ?
O2 Er4 Er1 33.92(6) . . ?
O2 Er4 Er3 69.40(6) . . ?
O2 Er4 O7 82.11(8) . . ?
O2 Er4 O18 75.82(8) . . ?
O2 Er4 O20 145.37(8) . . ?
O2 Er4 O21 75.63(8) . . ?
O2 Er4 N3 63.15(9) . . ?
O2 Er4 N10 128.80(9) . . ?
O7 Er4 Er1 104.66(6) . . ?
O7 Er4 Er3 33.63(6) . . ?
O7 Er4 O18 66.10(8) . . ?
O7 Er4 O20 72.23(9) . . ?
O7 Er4 O21 141.36(8) . . ?
O7 Er4 N3 72.69(9) . . ?
O7 Er4 N10 145.59(9) . . ?
O10 Er4 Er1 150.11(7) . . ?
O10 Er4 Er3 126.84(7) . . ?
O10 Er4 O2 131.71(9) . . ?
O10 Er4 O7 94.73(8) . . ?
O10 Er4 O11 133.68(9) . . ?
O10 Er4 O18 145.79(9) . . ?
O10 Er4 O20 74.50(9) . . ?
O10 Er4 O21 77.94(9) . . ?
O10 Er4 N3 69.91(9) . . ?
O10 Er4 N10 76.00(9) . . ?
O11 Er4 Er1 33.44(6) . . ?
O11 Er4 Er3 98.89(6) . . ?
O11 Er4 O2 66.42(8) . . ?
O11 Er4 O7 131.60(8) . . ?
O11 Er4 O18 70.96(8) . . ?
O11 Er4 O20 115.00(9) . . ?
O11 Er4 O21 65.77(8) . . ?
O11 Er4 N3 118.24(9) . . ?
O11 Er4 N10 65.36(9) . . ?
O18 Er4 Er1 64.06(6) . . ?
O18 Er4 Er3 33.95(6) . . ?
O18 Er4 O21 134.82(8) . . ?
O18 Er4 N3 124.67(9) . . ?
O18 Er4 N10 103.41(9) . . ?
O20 Er4 Er1 132.88(7) . . ?
O20 Er4 Er3 76.42(6) . . ?
O20 Er4 O18 72.73(9) . . ?
O20 Er4 O21 138.24(8) . . ?
O20 Er4 N3 126.76(10) . . ?
O20 Er4 N10 73.36(9) . . ?
O21 Er4 Er1 72.70(5) . . ?
O21 Er4 Er3 145.04(6) . . ?
N3 Er4 Er1 94.14(7) . . ?
N3 Er4 Er3 94.71(7) . . ?
N3 Er4 O21 69.15(9) . . ?
N10 Er4 Er1 98.59(7) . . ?
N10 Er4 Er3 134.32(7) . . ?
N10 Er4 O21 69.92(9) . . ?
N10 Er4 N3 130.86(10) . . ?
Er1 O1 Er2 110.22(9) . . ?
C1 O1 Er1 125.8(2) . . ?
C1 O1 Er2 122.8(2) . . ?
Er1 O2 Er4 111.30(10) . . ?
C9 O2 Er1 119.3(2) . . ?
C9 O2 Er4 124.2(2) . . ?
N3 O3 H3 109.5 . . ?
C12 O4 Er2 131.8(2) . . ?
Er2 O5 Er3 111.31(10) . . ?
C20 O5 Er2 120.8(2) . . ?
C20 O5 Er3 127.7(2) . . ?
N6 O6 H6 109.5 . . ?
Er3 O7 Er4 110.91(9) . . ?
C23 O7 Er3 124.5(2) . . ?
C23 O7 Er4 124.0(2) . . ?
Er3 O8 Er2 111.86(10) . . ?
C31 O8 Er2 125.1(2) . . ?
C31 O8 Er3 118.9(2) . . ?
N9 O9 H9 109.5 . . ?
C34 O10 Er4 131.2(2) . . ?
Er4 O11 Er1 113.28(10) . . ?
C42 O11 Er1 127.8(2) . . ?
C42 O11 Er4 118.9(2) . . ?
N12 O12 H12 109.5 . . ?
C46 O13 Er1 134.3(2) . . ?
C48 O14 Er1 131.9(2) . . ?
C51 O15 Er3 131.2(2) . . ?
C53 O16 Er3 129.9(2) . . ?
Er1 O17 Er2 110.25(9) . . ?
C62 O17 Er1 120.8(2) . . ?
C62 O17 Er2 124.3(2) . . ?
Er3 O18 Er4 110.06(9) . . ?
C62 O18 Er3 119.3(2) . . ?
C62 O18 Er4 124.2(2) . . ?
C55 O20 Er4 137.2(3) . . ?
Er4 O21 H21 117.6(13) . . ?
C58 O21 Er4 129.3(2) . . ?
C58 O21 H21 106.5(14) . . ?
Er2 O22 H22A 109.9 . . ?
Er2 O22 H22B 109.7 . . ?
H22A O22 H22B 108.9 . . ?
Er2 O23 H23A 110.2 . . ?
Er2 O23 H23B 110.1 . . ?
H23A O23 H23B 108.5 . . ?
N2 N1 Er1 116.5(2) . . ?
C7 N1 Er1 129.1(2) . . ?
C7 N1 N2 114.2(3) . . ?
C9 N2 N1 109.6(3) . . ?
O3 N3 Er4 120.9(2) . . ?
C10 N3 Er4 123.5(2) . . ?
C10 N3 O3 115.5(3) . . ?
N5 N4 Er2 118.2(2) . . ?
C18 N4 Er2 126.8(2) . . ?
C18 N4 N5 114.8(3) . . ?
C20 N5 N4 110.0(3) . . ?
O6 N6 Er3 120.3(2) . . ?
C21 N6 Er3 124.3(2) . . ?
C21 N6 O6 115.1(3) . . ?
N8 N7 Er3 116.6(2) . . ?
C29 N7 Er3 128.8(2) . . ?
C29 N7 N8 114.4(3) . . ?
C31 N8 N7 109.4(3) . . ?
O9 N9 Er2 120.8(2) . . ?
C32 N9 Er2 123.3(2) . . ?
C32 N9 O9 115.8(3) . . ?
N11 N10 Er4 118.6(2) . . ?
C40 N10 Er4 128.5(2) . . ?
C40 N10 N11 112.8(3) . . ?
C42 N11 N10 110.4(3) . . ?
O12 N12 Er1 128.6(2) . . ?
C43 N12 Er1 119.8(2) . . ?
C43 N12 O12 111.5(3) . . ?
C55 N14 C56 117.5(5) . . ?
C55 N14 C57 123.6(5) . . ?
C56 N14 C57 118.2(5) . . ?
O1 C1 C2 120.2(3) . . ?
O1 C1 C6 122.3(3) . . ?
C2 C1 C6 117.5(3) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.6(4) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3A 119.3 . . ?
C2 C3 C4 121.5(3) . . ?
C4 C3 H3A 119.3 . . ?
C3 C4 C8 120.6(3) . . ?
C5 C4 C3 117.3(3) . . ?
C5 C4 C8 122.0(4) . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.4(4) . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C5 119.6(3) . . ?
C1 C6 C7 122.5(3) . . ?
C5 C6 C7 117.9(3) . . ?
N1 C7 C6 123.9(3) . . ?
N1 C7 H7 118.1 . . ?
C6 C7 H7 118.1 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 N2 124.5(3) . . ?
O2 C9 C10 117.1(3) . . ?
N2 C9 C10 118.3(3) . . ?
N3 C10 C9 111.7(3) . . ?
N3 C10 C11 124.4(3) . . ?
C9 C10 C11 123.9(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C12 C13 118.5(3) . . ?
O4 C12 C17 123.5(3) . . ?
C13 C12 C17 118.0(3) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.7(4) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.1(3) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 118.3(4) . . ?
C14 C15 C19 120.1(3) . . ?
C16 C15 C19 121.6(4) . . ?
C15 C16 H16 118.7 . . ?
C15 C16 C17 122.5(4) . . ?
C17 C16 H16 118.7 . . ?
C12 C17 C18 124.1(3) . . ?
C16 C17 C12 118.4(3) . . ?
C16 C17 C18 117.5(3) . . ?
N4 C18 C17 125.6(3) . . ?
N4 C18 H18 117.2 . . ?
C17 C18 H18 117.2 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O5 C20 N5 124.9(3) . . ?
O5 C20 C21 114.6(3) . . ?
N5 C20 C21 120.5(3) . . ?
N6 C21 C20 111.5(3) . . ?
N6 C21 C22 125.9(3) . . ?
C22 C21 C20 122.6(3) . . ?
C21 C22 H22C 109.5 . . ?
C21 C22 H22D 109.5 . . ?
C21 C22 H22E 109.5 . . ?
H22C C22 H22D 109.5 . . ?
H22C C22 H22E 109.5 . . ?
H22D C22 H22E 109.5 . . ?
O7 C23 C24 119.9(3) . . ?
O7 C23 C28 122.6(3) . . ?
C24 C23 C28 117.5(3) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.3(4) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 118.9 . . ?
C24 C25 C26 122.2(3) . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C30 120.8(3) . . ?
C27 C26 C25 116.7(3) . . ?
C27 C26 C30 122.5(4) . . ?
C26 C27 H27 118.7 . . ?
C26 C27 C28 122.6(3) . . ?
C28 C27 H27 118.7 . . ?
C23 C28 C29 122.0(3) . . ?
C27 C28 C23 119.5(3) . . ?
C27 C28 C29 118.4(3) . . ?
N7 C29 C28 123.6(3) . . ?
N7 C29 H29 118.2 . . ?
C28 C29 H29 118.2 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O8 C31 C32 117.0(3) . . ?
N8 C31 O8 125.2(3) . . ?
N8 C31 C32 117.8(3) . . ?
N9 C32 C31 111.6(3) . . ?
N9 C32 C33 125.2(3) . . ?
C31 C32 C33 123.1(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O10 C34 C35 120.0(3) . . ?
O10 C34 C39 122.6(3) . . ?
C35 C34 C39 117.4(3) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 C34 121.9(3) . . ?
C36 C35 H35 119.1 . . ?
C35 C36 H36 119.3 . . ?
C35 C36 C37 121.4(3) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 C38 117.3(3) . . ?
C36 C37 C41 121.5(3) . . ?
C38 C37 C41 121.2(3) . . ?
C37 C38 H38 118.5 . . ?
C37 C38 C39 123.0(3) . . ?
C39 C38 H38 118.5 . . ?
C34 C39 C40 124.4(3) . . ?
C38 C39 C34 118.9(3) . . ?
C38 C39 C40 116.7(3) . . ?
N10 C40 C39 125.3(3) . . ?
N10 C40 H40 117.4 . . ?
C39 C40 H40 117.4 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O11 C42 C43 116.3(3) . . ?
N11 C42 O11 125.6(3) . . ?
N11 C42 C43 118.1(3) . . ?
N12 C43 C42 113.3(3) . . ?
N12 C43 C44 125.8(3) . . ?
C42 C43 C44 120.8(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
O13 C46 C45 115.9(3) . . ?
O13 C46 C47 124.1(3) . . ?
C47 C46 C45 119.9(3) . . ?
C46 C47 H47 117.9 . . ?
C46 C47 C48 124.2(3) . . ?
C48 C47 H47 117.9 . . ?
O14 C48 C47 124.5(3) . . ?
O14 C48 C49 117.1(3) . . ?
C47 C48 C49 118.4(4) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
O15 C51 C50 116.7(4) . . ?
O15 C51 C52 124.2(4) . . ?
C52 C51 C50 119.1(4) . . ?
C51 C52 H52 117.8 . . ?
C53 C52 C51 124.4(4) . . ?
C53 C52 H52 117.8 . . ?
O16 C53 C52 123.8(3) . . ?
O16 C53 C54 117.1(4) . . ?
C52 C53 C54 119.1(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O20 C55 N14 123.1(5) . . ?
O20 C55 H55 118.5 . . ?
N14 C55 H55 118.5 . . ?
N14 C56 H56A 109.5 . . ?
N14 C56 H56B 109.5 . . ?
N14 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N14 C57 H57A 109.5 . . ?
N14 C57 H57B 109.5 . . ?
N14 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O21 C58 H58A 109.5 . . ?
O21 C58 H58B 109.5 . . ?
O21 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O17 C62 O18 116.4(3) . . ?
O19 C62 O17 122.0(3) . . ?
O19 C62 O18 121.6(3) . . ?
C59 O24 H24A 109.5 . . ?
O24 C59 H59A 109.5 . . ?
O24 C59 H59B 109.5 . . ?
O24 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
H27A O27 H27B 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O10 0.84 1.95 2.622(4) 136.4 .
O6 H6 O16 0.84 2.30 2.905(4) 129.6 .
O9 H9 O4 0.84 1.95 2.622(4) 135.9 .
O12 H12 O27 0.84 1.84 2.684(4) 176.9 .
O21 H21 O14 0.879(9) 1.980(13) 2.820(3) 159(2) .
O22 H22B O24 0.88 1.84 2.711(4) 171.6 .
O23 H23B O15 0.89 2.02 2.878(3) 163.0 .
C11 H11C O12 0.98 2.59 3.527(5) 159.3 6_566
C57 H57A O6 0.98 2.59 3.182(7) 119.3 .
C58 H58C O12 0.98 2.62 3.503(5) 150.1 6_566
O24 H24A O19 0.84 1.87 2.702(4) 172.7 .
O27 H27B O13 0.87 1.98 2.753(4) 147.7 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 O1 C1 C2 130.9(3) . . . . ?
Er1 O1 C1 C6 -51.1(4) . . . . ?
Er1 O2 C9 N2 21.8(4) . . . . ?
Er1 O2 C9 C10 -155.5(2) . . . . ?
Er1 O11 C42 N11 172.1(3) . . . . ?
Er1 O11 C42 C43 -7.7(4) . . . . ?
Er1 O13 C46 C45 -161.9(3) . . . . ?
Er1 O13 C46 C47 18.7(6) . . . . ?
Er1 O14 C48 C47 -20.4(5) . . . . ?
Er1 O14 C48 C49 161.4(3) . . . . ?
Er1 O17 C62 O18 65.9(3) . . . . ?
Er1 O17 C62 O19 -114.1(3) . . . . ?
Er1 N1 N2 C9 -19.0(3) . . . . ?
Er1 N1 C7 C6 9.9(5) . . . . ?
Er1 N12 C43 C42 4.7(4) . . . . ?
Er1 N12 C43 C44 -177.6(3) . . . . ?
Er2 O1 C1 C2 -62.7(4) . . . . ?
Er2 O1 C1 C6 115.3(3) . . . . ?
Er2 O4 C12 C13 -146.3(3) . . . . ?
Er2 O4 C12 C17 36.1(5) . . . . ?
Er2 O5 C20 N5 -10.5(4) . . . . ?
Er2 O5 C20 C21 169.3(2) . . . . ?
Er2 O8 C31 N8 177.1(3) . . . . ?
Er2 O8 C31 C32 0.1(4) . . . . ?
Er2 O17 C62 O18 -87.4(3) . . . . ?
Er2 O17 C62 O19 92.6(4) . . . . ?
Er2 N4 N5 C20 8.2(3) . . . . ?
Er2 N4 C18 C17 -6.8(5) . . . . ?
Er2 N9 C32 C31 -6.3(4) . . . . ?
Er2 N9 C32 C33 177.0(3) . . . . ?
Er3 O5 C20 N5 175.1(2) . . . . ?
Er3 O5 C20 C21 -5.1(4) . . . . ?
Er3 O7 C23 C24 128.1(3) . . . . ?
Er3 O7 C23 C28 -53.5(4) . . . . ?
Er3 O8 C31 N8 21.8(5) . . . . ?
Er3 O8 C31 C32 -155.2(2) . . . . ?
Er3 O15 C51 C50 167.1(3) . . . . ?
Er3 O15 C51 C52 -15.1(6) . . . . ?
Er3 O16 C53 C52 31.8(5) . . . . ?
Er3 O16 C53 C54 -148.7(3) . . . . ?
Er3 O18 C62 O17 64.3(3) . . . . ?
Er3 O18 C62 O19 -115.7(3) . . . . ?
Er3 N6 C21 C20 -7.8(4) . . . . ?
Er3 N6 C21 C22 170.3(3) . . . . ?
Er3 N7 N8 C31 -16.8(3) . . . . ?
Er3 N7 C29 C28 7.6(5) . . . . ?
Er4 O2 C9 N2 174.0(2) . . . . ?
Er4 O2 C9 C10 -3.3(4) . . . . ?
Er4 O7 C23 C24 -61.7(4) . . . . ?
Er4 O7 C23 C28 116.7(3) . . . . ?
Er4 O10 C34 C35 -141.4(3) . . . . ?
Er4 O10 C34 C39 39.4(5) . . . . ?
Er4 O11 C42 N11 -10.5(5) . . . . ?
Er4 O11 C42 C43 169.7(2) . . . . ?
Er4 O18 C62 O17 -84.8(3) . . . . ?
Er4 O18 C62 O19 95.2(4) . . . . ?
Er4 O20 C55 N14 -170.6(3) . . . . ?
Er4 N3 C10 C9 -7.5(4) . . . . ?
Er4 N3 C10 C11 173.9(3) . . . . ?
Er4 N10 N11 C42 6.4(4) . . . . ?
Er4 N10 C40 C39 3.8(5) . . . . ?
O1 C1 C2 C3 179.1(3) . . . . ?
O1 C1 C6 C5 -176.3(3) . . . . ?
O1 C1 C6 C7 0.2(5) . . . . ?
O2 C9 C10 N3 6.8(4) . . . . ?
O2 C9 C10 C11 -174.5(3) . . . . ?
O3 N3 C10 C9 176.5(3) . . . . ?
O3 N3 C10 C11 -2.2(5) . . . . ?
O4 C12 C13 C14 -177.6(3) . . . . ?
O4 C12 C17 C16 177.6(3) . . . . ?
O4 C12 C17 C18 1.2(6) . . . . ?
O5 C20 C21 N6 7.8(4) . . . . ?
O5 C20 C21 C22 -170.3(3) . . . . ?
O6 N6 C21 C20 178.8(3) . . . . ?
O6 N6 C21 C22 -3.1(5) . . . . ?
O7 C23 C24 C25 176.7(3) . . . . ?
O7 C23 C28 C27 -174.6(3) . . . . ?
O7 C23 C28 C29 1.8(5) . . . . ?
O8 C31 C32 N9 4.0(5) . . . . ?
O8 C31 C32 C33 -179.2(4) . . . . ?
O9 N9 C32 C31 175.6(3) . . . . ?
O9 N9 C32 C33 -1.1(5) . . . . ?
O10 C34 C35 C36 -177.2(3) . . . . ?
O10 C34 C39 C38 175.4(3) . . . . ?
O10 C34 C39 C40 -3.1(6) . . . . ?
O11 C42 C43 N12 1.1(5) . . . . ?
O11 C42 C43 C44 -176.8(3) . . . . ?
O12 N12 C43 C42 -178.3(3) . . . . ?
O12 N12 C43 C44 -0.5(5) . . . . ?
O13 C46 C47 C48 4.5(6) . . . . ?
O15 C51 C52 C53 -11.5(7) . . . . ?
N1 N2 C9 O2 -0.5(5) . . . . ?
N1 N2 C9 C10 176.7(3) . . . . ?
N2 N1 C7 C6 -175.9(3) . . . . ?
N2 C9 C10 N3 -170.7(3) . . . . ?
N2 C9 C10 C11 8.0(5) . . . . ?
N4 N5 C20 O5 1.0(5) . . . . ?
N4 N5 C20 C21 -178.9(3) . . . . ?
N5 N4 C18 C17 178.2(3) . . . . ?
N5 C20 C21 N6 -172.3(3) . . . . ?
N5 C20 C21 C22 9.5(5) . . . . ?
N7 N8 C31 O8 -2.0(5) . . . . ?
N7 N8 C31 C32 174.9(3) . . . . ?
N8 N7 C29 C28 -176.6(3) . . . . ?
N8 C31 C32 N9 -173.2(3) . . . . ?
N8 C31 C32 C33 3.6(5) . . . . ?
N10 N11 C42 O11 2.4(5) . . . . ?
N10 N11 C42 C43 -177.8(3) . . . . ?
N11 N10 C40 C39 -178.1(3) . . . . ?
N11 C42 C43 N12 -178.8(3) . . . . ?
N11 C42 C43 C44 3.4(5) . . . . ?
C1 C2 C3 C4 -2.1(6) . . . . ?
C1 C6 C7 N1 19.3(6) . . . . ?
C2 C1 C6 C5 1.7(5) . . . . ?
C2 C1 C6 C7 178.2(3) . . . . ?
C2 C3 C4 C5 0.4(6) . . . . ?
C2 C3 C4 C8 -177.4(4) . . . . ?
C3 C4 C5 C6 2.5(6) . . . . ?
C4 C5 C6 C1 -3.6(5) . . . . ?
C4 C5 C6 C7 179.8(3) . . . . ?
C5 C6 C7 N1 -164.2(3) . . . . ?
C6 C1 C2 C3 1.0(5) . . . . ?
C7 N1 N2 C9 166.0(3) . . . . ?
C8 C4 C5 C6 -179.8(4) . . . . ?
C12 C13 C14 C15 -0.1(6) . . . . ?
C12 C17 C18 N4 -13.7(6) . . . . ?
C13 C12 C17 C16 -0.1(5) . . . . ?
C13 C12 C17 C18 -176.5(3) . . . . ?
C13 C14 C15 C16 0.0(6) . . . . ?
C13 C14 C15 C19 177.8(4) . . . . ?
C14 C15 C16 C17 0.1(6) . . . . ?
C15 C16 C17 C12 -0.1(5) . . . . ?
C15 C16 C17 C18 176.6(3) . . . . ?
C16 C17 C18 N4 169.8(3) . . . . ?
C17 C12 C13 C14 0.2(6) . . . . ?
C18 N4 N5 C20 -176.3(3) . . . . ?
C19 C15 C16 C17 -177.6(3) . . . . ?
C23 C24 C25 C26 -0.2(6) . . . . ?
C23 C28 C29 N7 20.2(6) . . . . ?
C24 C23 C28 C27 3.8(5) . . . . ?
C24 C23 C28 C29 -179.8(3) . . . . ?
C24 C25 C26 C27 0.1(6) . . . . ?
C24 C25 C26 C30 -178.7(4) . . . . ?
C25 C26 C27 C28 2.2(6) . . . . ?
C26 C27 C28 C23 -4.2(6) . . . . ?
C26 C27 C28 C29 179.3(3) . . . . ?
C27 C28 C29 N7 -163.4(3) . . . . ?
C28 C23 C24 C25 -1.8(5) . . . . ?
C29 N7 N8 C31 166.9(3) . . . . ?
C30 C26 C27 C28 -179.1(4) . . . . ?
C34 C35 C36 C37 0.6(6) . . . . ?
C34 C39 C40 N10 -17.4(6) . . . . ?
C35 C34 C39 C38 -3.8(5) . . . . ?
C35 C34 C39 C40 177.7(3) . . . . ?
C35 C36 C37 C38 -1.3(5) . . . . ?
C35 C36 C37 C41 176.1(3) . . . . ?
C36 C37 C38 C39 -0.7(5) . . . . ?
C37 C38 C39 C34 3.3(5) . . . . ?
C37 C38 C39 C40 -178.1(3) . . . . ?
C38 C39 C40 N10 164.0(4) . . . . ?
C39 C34 C35 C36 2.0(5) . . . . ?
C40 N10 N11 C42 -171.9(3) . . . . ?
C41 C37 C38 C39 -178.1(3) . . . . ?
C45 C46 C47 C48 -174.9(4) . . . . ?
C46 C47 C48 O14 -3.0(6) . . . . ?
C46 C47 C48 C49 175.2(4) . . . . ?
C50 C51 C52 C53 166.3(4) . . . . ?
C51 C52 C53 O16 3.2(7) . . . . ?
C51 C52 C53 C54 -176.3(4) . . . . ?
C56 N14 C55 O20 4.7(7) . . . . ?
C57 N14 C55 O20 174.5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_shelx_sq
_database_code_depnum_ccdc_archive 'CCDC 1578154'
_audit_update_record             
;
2017-10-05 deposited with the CCDC.
2017-12-14 downloaded from the CCDC.
;
_audit_creation_date             2017-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/8
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H70 N12 O23 Tb4, C H4 O, 3(H2 O)'
_chemical_formula_sum            'C58 H80 N12 O27 Tb4'
_chemical_formula_weight         2013.02
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.219(2)
_cell_length_b                   22.058(3)
_cell_length_c                   21.639(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.577(3)
_cell_angle_gamma                90
_cell_volume                     7555.5(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21609
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.620
_shelx_estimated_absorpt_T_min   0.549
_exptl_absorpt_coefficient_mu    3.782
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   REQAB(Rigaku,1998)
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3952
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            73781
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         3.006
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Xtalab P200'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14480
_reflns_number_total             17195
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.238
_refine_diff_density_min         -1.693
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     938
_refine_ls_number_reflns         17195
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0553P)²+1.7515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0884
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O22-H22
 0.87 with sigma of 0.01
 O23-H23
 0.87 with sigma of 0.01
 C55-H22
 1.896905 with sigma of 0.02
 Tb1-H22
 3.091829 with sigma of 0.02
 C56-H23
 1.905357 with sigma of 0.02
 Tb3-H23
 3.107044 with sigma of 0.02
3.a Riding coordinates:
 O26(H26A,H26B), O27(H27A,H27B), O28(H28A,H28B)
3.b Rotating group:
 O20(H20A,H20B), O21(H21A,H21B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C5(H5), C7(H7), C13(H13), C14(H14), C16(H16), C18(H18),
 C24(H24), C25(H25), C27(H27), C29(H29), C35(H35), C36(H36), C38(H38), C40(H40),
  C47(H47), C52(H52)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C19(H19A,H19B,H19C), C22(H22A,H22B,
 H22C), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C41(H41A,H41B,H41C), C44(H44A,
 H44B,H44C), C45(H45A,H45B,H45C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C),
 C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C59(H59A,H59B,
 H59C)
3.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6), O9(H9), O12(H12), O24(H24A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.07248(2) 0.83519(2) 0.65500(2) 0.02508(5) Uani 1 1 d D . . . .
Tb2 Tb 0.30529(2) 0.85885(2) 0.63606(2) 0.02215(5) Uani 1 1 d . . . . .
Tb3 Tb 0.39223(2) 0.69445(2) 0.67119(2) 0.02176(5) Uani 1 1 d D . . . .
Tb4 Tb 0.14880(2) 0.66818(2) 0.65774(2) 0.02349(5) Uani 1 1 d . . . . .
O1 O -0.06217(16) 0.86572(13) 0.63517(13) 0.0310(6) Uani 1 1 d . . . . .
O2 O 0.20191(15) 0.88352(12) 0.69588(12) 0.0252(5) Uani 1 1 d . . . . .
O3 O 0.43229(17) 0.94410(15) 0.77162(16) 0.0428(8) Uani 1 1 d . . . . .
H3 H 0.4686 0.9239 0.7580 0.064 Uiso 1 1 calc GR . . . .
O4 O 0.40882(15) 0.79085(12) 0.62071(12) 0.0227(5) Uani 1 1 d . . . . .
O5 O 0.16693(15) 0.82633(12) 0.58570(12) 0.0238(5) Uani 1 1 d . . . . .
O6 O -0.07812(16) 0.84314(14) 0.51286(14) 0.0318(6) Uani 1 1 d . . . . .
H6 H -0.1022 0.8484 0.5431 0.048 Uiso 1 1 calc GR . . . .
O7 O 0.51736(16) 0.65880(13) 0.65931(13) 0.0292(6) Uani 1 1 d . . . . .
O8 O 0.28732(15) 0.65471(12) 0.72103(12) 0.0241(5) Uani 1 1 d . . . . .
O9 O 0.10177(19) 0.60119(16) 0.80170(16) 0.0437(8) Uani 1 1 d . . . . .
H9 H 0.0566 0.6192 0.7854 0.066 Uiso 1 1 calc GR . . . .
O10 O 0.03209(15) 0.73262(12) 0.62995(13) 0.0279(6) Uani 1 1 d . . . . .
O11 O 0.25547(15) 0.69153(12) 0.60172(12) 0.0239(5) Uani 1 1 d . . . . .
O12 O 0.45908(17) 0.65811(14) 0.53478(13) 0.0307(6) Uani 1 1 d . . . . .
H12 H 0.5003 0.6567 0.5659 0.046 Uiso 1 1 calc GR . . . .
O13 O 0.24566(16) 0.94831(12) 0.58383(13) 0.0287(6) Uani 1 1 d . . . . .
O14 O 0.41584(15) 0.91952(12) 0.62226(13) 0.0282(6) Uani 1 1 d . . . . .
O15 O 0.03118(16) 0.60748(13) 0.65324(13) 0.0315(6) Uani 1 1 d . . . . .
O16 O 0.18023(16) 0.57237(12) 0.62021(13) 0.0294(6) Uani 1 1 d . . . . .
O17 O 0.17884(15) 0.76047(12) 0.71041(12) 0.0257(6) Uani 1 1 d . . . . .
O18 O 0.31433(15) 0.77834(12) 0.70718(11) 0.0235(5) Uani 1 1 d . . . . .
O19 O 0.27491(17) 0.77777(15) 0.80005(12) 0.0354(7) Uani 1 1 d . . . . .
O20 O 0.0266(2) 0.79059(16) 0.75218(16) 0.0453(8) Uani 1 1 d . . . . .
H20A H -0.0119 0.8143 0.7637 0.068 Uiso 1 1 d GR . . . .
H20B H 0.0709 0.7876 0.7846 0.068 Uiso 1 1 d GR . . . .
O21 O 0.49689(17) 0.75313(14) 0.74930(13) 0.0357(7) Uani 1 1 d . . . . .
H21A H 0.5450 0.7318 0.7624 0.054 Uiso 1 1 d GR . . . .
H21B H 0.4762 0.7620 0.7837 0.054 Uiso 1 1 d GR . . . .
O22 O 0.08126(17) 0.93949(13) 0.60450(15) 0.0360(7) Uani 1 1 d D . . . .
H22 H 0.1291(11) 0.9514(12) 0.598(2) 0.054 Uiso 1 1 d DR . . . .
O23 O 0.35865(16) 0.58225(13) 0.64233(13) 0.0309(6) Uani 1 1 d D . . . .
H23 H 0.3062(8) 0.5702(10) 0.635(2) 0.046 Uiso 1 1 d DR . . . .
N1 N 0.06734(19) 0.91779(16) 0.73235(15) 0.0290(7) Uani 1 1 d . . . . .
N2 N 0.14573(19) 0.94203(16) 0.76582(16) 0.0327(8) Uani 1 1 d . . . . .
N3 N 0.35140(19) 0.92313(16) 0.74339(17) 0.0315(8) Uani 1 1 d . . . . .
N4 N 0.28087(19) 0.82919(15) 0.52139(16) 0.0266(7) Uani 1 1 d . . . . .
N5 N 0.19630(19) 0.82782(16) 0.48538(15) 0.0277(7) Uani 1 1 d . . . . .
N6 N 0.00812(19) 0.83510(15) 0.53639(16) 0.0264(7) Uani 1 1 d . . . . .
N7 N 0.44398(19) 0.62698(15) 0.76518(15) 0.0271(7) Uani 1 1 d . . . . .
N8 N 0.3855(2) 0.60733(16) 0.80105(14) 0.0281(7) Uani 1 1 d . . . . .
N9 N 0.1657(2) 0.62011(17) 0.77213(16) 0.0308(7) Uani 1 1 d . . . . .
N10 N 0.10415(19) 0.67694(15) 0.53982(16) 0.0268(7) Uani 1 1 d . . . . .
N11 N 0.1672(2) 0.66944(16) 0.50495(16) 0.0294(7) Uani 1 1 d . . . . .
N12 N 0.38655(19) 0.67148(14) 0.55560(15) 0.0247(6) Uani 1 1 d . . . . .
C1 C -0.1139(2) 0.88929(18) 0.66822(18) 0.0269(8) Uani 1 1 d . . . . .
C2 C -0.2014(2) 0.87754(19) 0.64980(19) 0.0291(8) Uani 1 1 d . . . . .
H2 H -0.2217 0.8528 0.6138 0.035 Uiso 1 1 calc R . . . .
C3 C -0.2579(2) 0.90066(19) 0.6822(2) 0.0325(9) Uani 1 1 d . . . . .
H3A H -0.3160 0.8906 0.6690 0.039 Uiso 1 1 calc R . . . .
C4 C -0.2317(2) 0.93896(19) 0.7345(2) 0.0314(9) Uani 1 1 d . . . . .
C5 C -0.1460(2) 0.95262(19) 0.75179(19) 0.0310(9) Uani 1 1 d . . . . .
H5 H -0.1273 0.9797 0.7861 0.037 Uiso 1 1 calc R . . . .
C6 C -0.0858(2) 0.92823(18) 0.72083(18) 0.0265(8) Uani 1 1 d . . . . .
C7 C 0.0026(2) 0.9442(2) 0.74610(19) 0.0323(9) Uani 1 1 d . . . . .
H7 H 0.0133 0.9770 0.7752 0.039 Uiso 1 1 calc R . . . .
C8 C -0.2949(3) 0.9646(2) 0.7697(2) 0.0435(11) Uani 1 1 d . . . . .
H8A H -0.3418 0.9832 0.7395 0.065 Uiso 1 1 calc GR . . . .
H8B H -0.2672 0.9952 0.8000 0.065 Uiso 1 1 calc GR . . . .
H8C H -0.3164 0.9319 0.7925 0.065 Uiso 1 1 calc GR . . . .
C9 C 0.2082(2) 0.92131(18) 0.74324(18) 0.0266(8) Uani 1 1 d . . . . .
C10 C 0.2953(2) 0.94245(19) 0.77233(19) 0.0288(8) Uani 1 1 d . . . . .
C11 C 0.3137(3) 0.9815(2) 0.8302(2) 0.0347(9) Uani 1 1 d . . . . .
H11A H 0.3548 0.9610 0.8636 0.052 Uiso 1 1 calc GR . . . .
H11B H 0.2615 0.9887 0.8448 0.052 Uiso 1 1 calc GR . . . .
H11C H 0.3371 1.0203 0.8201 0.052 Uiso 1 1 calc GR . . . .
C12 C 0.4588(2) 0.79999(16) 0.57963(18) 0.0231(7) Uani 1 1 d . . . . .
C13 C 0.5470(2) 0.79294(18) 0.59906(19) 0.0272(8) Uani 1 1 d . . . . .
H13 H 0.5708 0.7814 0.6415 0.033 Uiso 1 1 calc R . . . .
C14 C 0.5996(2) 0.80249(18) 0.5577(2) 0.0291(8) Uani 1 1 d . . . . .
H14 H 0.6588 0.7983 0.5728 0.035 Uiso 1 1 calc R . . . .
C15 C 0.5684(2) 0.81807(19) 0.4942(2) 0.0298(8) Uani 1 1 d . . . . .
C16 C 0.4811(2) 0.82382(19) 0.4735(2) 0.0300(9) Uani 1 1 d . . . . .
H16 H 0.4579 0.8335 0.4305 0.036 Uiso 1 1 calc R . . . .
C17 C 0.4268(2) 0.81549(18) 0.51535(18) 0.0262(8) Uani 1 1 d . . . . .
C18 C 0.3359(2) 0.81966(18) 0.48797(19) 0.0276(8) Uani 1 1 d . . . . .
H18 H 0.3170 0.8151 0.4435 0.033 Uiso 1 1 calc R . . . .
C19 C 0.6264(3) 0.8277(2) 0.4489(2) 0.0399(10) Uani 1 1 d . . . . .
H19A H 0.6485 0.8692 0.4533 0.060 Uiso 1 1 calc GR . . . .
H19B H 0.5948 0.8212 0.4054 0.060 Uiso 1 1 calc GR . . . .
H19C H 0.6735 0.7989 0.4587 0.060 Uiso 1 1 calc GR . . . .
C20 C 0.1446(2) 0.82713(17) 0.52382(18) 0.0247(8) Uani 1 1 d . . . . .
C21 C 0.0524(2) 0.83046(17) 0.49413(19) 0.0262(8) Uani 1 1 d . . . . .
C22 C 0.0194(3) 0.8316(2) 0.42415(19) 0.0359(10) Uani 1 1 d . . . . .
H22A H 0.0161 0.7901 0.4076 0.054 Uiso 1 1 calc GR . . . .
H22B H 0.0573 0.8556 0.4043 0.054 Uiso 1 1 calc GR . . . .
H22C H -0.0371 0.8498 0.4146 0.054 Uiso 1 1 calc GR . . . .
C23 C 0.5887(2) 0.64190(18) 0.69765(17) 0.0249(8) Uani 1 1 d . . . . .
C24 C 0.6660(2) 0.64995(19) 0.67936(19) 0.0296(8) Uani 1 1 d . . . . .
H24 H 0.6660 0.6679 0.6395 0.035 Uiso 1 1 calc R . . . .
C25 C 0.7424(2) 0.63247(19) 0.7178(2) 0.0322(9) Uani 1 1 d . . . . .
H25 H 0.7933 0.6397 0.7040 0.039 Uiso 1 1 calc R . . . .
C26 C 0.7460(2) 0.6045(2) 0.77610(19) 0.0322(9) Uani 1 1 d . . . . .
C27 C 0.6707(2) 0.59582(19) 0.79460(18) 0.0316(9) Uani 1 1 d . . . . .
H27 H 0.6719 0.5760 0.8338 0.038 Uiso 1 1 calc R . . . .
C28 C 0.5916(2) 0.61489(19) 0.75815(17) 0.0274(8) Uani 1 1 d . . . . .
C29 C 0.5188(2) 0.60412(19) 0.78510(17) 0.0293(8) Uani 1 1 d . . . . .
H29 H 0.5264 0.5779 0.8207 0.035 Uiso 1 1 calc R . . . .
C30 C 0.8291(3) 0.5837(2) 0.8168(2) 0.0438(11) Uani 1 1 d . . . . .
H30A H 0.8328 0.5394 0.8149 0.066 Uiso 1 1 calc GR . . . .
H30B H 0.8326 0.5963 0.8607 0.066 Uiso 1 1 calc GR . . . .
H30C H 0.8759 0.6018 0.8012 0.066 Uiso 1 1 calc GR . . . .
C31 C 0.3090(2) 0.62354(18) 0.77368(17) 0.0261(8) Uani 1 1 d . . . . .
C32 C 0.2392(2) 0.60479(18) 0.80411(18) 0.0278(8) Uani 1 1 d . . . . .
C33 C 0.2548(3) 0.5703(2) 0.86532(19) 0.0336(9) Uani 1 1 d . . . . .
H33A H 0.2290 0.5918 0.8959 0.050 Uiso 1 1 calc GR . . . .
H33B H 0.3158 0.5667 0.8822 0.050 Uiso 1 1 calc GR . . . .
H33C H 0.2300 0.5297 0.8579 0.050 Uiso 1 1 calc GR . . . .
C34 C -0.0419(2) 0.71718(17) 0.59062(19) 0.0285(8) Uani 1 1 d . . . . .
C35 C -0.1183(2) 0.72697(19) 0.6095(2) 0.0328(9) Uani 1 1 d . . . . .
H35 H -0.1177 0.7447 0.6496 0.039 Uiso 1 1 calc R . . . .
C36 C -0.1946(2) 0.71087(19) 0.5701(2) 0.0350(10) Uani 1 1 d . . . . .
H36 H -0.2451 0.7172 0.5846 0.042 Uiso 1 1 calc R . . . .
C37 C -0.2002(2) 0.6861(2) 0.5110(2) 0.0388(11) Uani 1 1 d . . . . .
C38 C -0.1246(2) 0.67738(19) 0.4910(2) 0.0340(10) Uani 1 1 d . . . . .
H38 H -0.1263 0.6614 0.4500 0.041 Uiso 1 1 calc R . . . .
C39 C -0.0455(2) 0.69189(18) 0.5309(2) 0.0284(8) Uani 1 1 d . . . . .
C40 C 0.0288(2) 0.68102(18) 0.5049(2) 0.0303(9) Uani 1 1 d . . . . .
H40 H 0.0216 0.6768 0.4603 0.036 Uiso 1 1 calc R . . . .
C41 C -0.2845(3) 0.6675(3) 0.4685(3) 0.0543(14) Uani 1 1 d . . . . .
H41A H -0.2940 0.6241 0.4740 0.081 Uiso 1 1 calc GR . . . .
H41B H -0.2833 0.6755 0.4241 0.081 Uiso 1 1 calc GR . . . .
H41C H -0.3303 0.6908 0.4801 0.081 Uiso 1 1 calc GR . . . .
C42 C 0.2421(2) 0.67710(17) 0.54157(17) 0.0254(8) Uani 1 1 d . . . . .
C43 C 0.3166(2) 0.66666(18) 0.51409(18) 0.0281(8) Uani 1 1 d . . . . .
C44 C 0.3091(3) 0.6481(3) 0.4467(2) 0.0476(13) Uani 1 1 d . . . . .
H44A H 0.3172 0.6836 0.4215 0.071 Uiso 1 1 calc GR . . . .
H44B H 0.2528 0.6310 0.4302 0.071 Uiso 1 1 calc GR . . . .
H44C H 0.3521 0.6176 0.4443 0.071 Uiso 1 1 calc GR . . . .
C45 C 0.2074(3) 1.0238(2) 0.5044(2) 0.0410(11) Uani 1 1 d . . . . .
H45A H 0.1665 0.9971 0.4776 0.061 Uiso 1 1 calc GR . . . .
H45B H 0.2352 1.0492 0.4778 0.061 Uiso 1 1 calc GR . . . .
H45C H 0.1782 1.0498 0.5296 0.061 Uiso 1 1 calc GR . . . .
C46 C 0.2730(2) 0.98606(18) 0.54820(18) 0.0266(8) Uani 1 1 d . . . . .
C47 C 0.3579(2) 0.99421(19) 0.54720(19) 0.0300(8) Uani 1 1 d . . . . .
H47 H 0.3711 1.0231 0.5183 0.036 Uiso 1 1 calc R . . . .
C48 C 0.4256(2) 0.96293(17) 0.58576(18) 0.0258(8) Uani 1 1 d . . . . .
C49 C 0.5156(2) 0.97963(19) 0.5854(2) 0.0314(9) Uani 1 1 d . . . . .
H49A H 0.5456 0.9900 0.6284 0.047 Uiso 1 1 calc GR . . . .
H49B H 0.5161 1.0145 0.5574 0.047 Uiso 1 1 calc GR . . . .
H49C H 0.5436 0.9452 0.5700 0.047 Uiso 1 1 calc GR . . . .
C50 C -0.0931(3) 0.5511(2) 0.6152(2) 0.0423(11) Uani 1 1 d . . . . .
H50A H -0.1023 0.5463 0.6582 0.063 Uiso 1 1 calc GR . . . .
H50B H -0.1103 0.5139 0.5910 0.063 Uiso 1 1 calc GR . . . .
H50C H -0.1267 0.5852 0.5945 0.063 Uiso 1 1 calc GR . . . .
C51 C -0.0008(3) 0.56299(19) 0.61823(19) 0.0335(9) Uani 1 1 d . . . . .
C52 C 0.0451(3) 0.5266(2) 0.5855(2) 0.0389(10) Uani 1 1 d . . . . .
H52 H 0.0154 0.4958 0.5590 0.047 Uiso 1 1 calc R . . . .
C53 C 0.1322(3) 0.5320(2) 0.5885(2) 0.0360(9) Uani 1 1 d . . . . .
C54 C 0.1756(3) 0.4870(2) 0.5543(3) 0.0565(14) Uani 1 1 d . . . . .
H54A H 0.2063 0.5086 0.5267 0.085 Uiso 1 1 calc GR . . . .
H54B H 0.1334 0.4602 0.5286 0.085 Uiso 1 1 calc GR . . . .
H54C H 0.2154 0.4628 0.5852 0.085 Uiso 1 1 calc GR . . . .
C55 C 0.0206(3) 0.9855(2) 0.5882(2) 0.0410(11) Uani 1 1 d D . . . .
H55A H -0.0297 0.9692 0.5595 0.061 Uiso 1 1 calc GR . . . .
H55B H 0.0441 1.0186 0.5672 0.061 Uiso 1 1 calc GR . . . .
H55C H 0.0051 1.0009 0.6266 0.061 Uiso 1 1 calc GR . . . .
C56 C 0.4093(3) 0.5353(2) 0.6253(3) 0.0570(14) Uani 1 1 d D . . . .
H56A H 0.4000 0.5331 0.5790 0.085 Uiso 1 1 calc GR . . . .
H56B H 0.3937 0.4965 0.6417 0.085 Uiso 1 1 calc GR . . . .
H56C H 0.4690 0.5438 0.6433 0.085 Uiso 1 1 calc GR . . . .
C61 C 0.2570(2) 0.77242(18) 0.74102(17) 0.0257(8) Uani 1 1 d . . . . .
O24 O 0.4429(2) 0.7712(2) 0.85033(18) 0.0626(11) Uani 1 1 d . . . . .
H24A H 0.3951 0.7826 0.8303 0.094 Uiso 1 1 calc GR . . . .
C59 C 0.4873(4) 0.8210(3) 0.8814(3) 0.0688(18) Uani 1 1 d . . . . .
H59A H 0.4590 0.8586 0.8645 0.103 Uiso 1 1 calc GR . . . .
H59B H 0.5451 0.8208 0.8745 0.103 Uiso 1 1 calc GR . . . .
H59C H 0.4891 0.8183 0.9268 0.103 Uiso 1 1 calc GR . . . .
O26 O 0.5329(2) 0.87328(17) 0.72485(17) 0.0512(9) Uani 1 1 d . . . . .
H26A H 0.5275 0.8342 0.7276 0.077 Uiso 1 1 d R . . . .
H26B H 0.5062 0.8856 0.6877 0.077 Uiso 1 1 d R . . . .
O27 O 0.1516(2) 0.7522(3) 0.86001(18) 0.0754(13) Uani 1 1 d . . . . .
H27A H 0.1319 0.7877 0.8666 0.113 Uiso 1 1 d R . . . .
H27B H 0.2007 0.7563 0.8505 0.113 Uiso 1 1 d R . . . .
O28 O 0.9706(2) 0.6677(2) 0.7471(2) 0.0628(10) Uani 1 1 d . . . . .
H28A H 0.9836 0.7061 0.7497 0.094 Uiso 1 1 d R . . . .
H28B H 0.9777 0.6535 0.7111 0.094 Uiso 1 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 3.9205(6) . ?
Tb1 Tb4 3.8827(6) . ?
Tb1 O1 2.236(3) . ?
Tb1 O2 2.349(2) . ?
Tb1 O5 2.373(3) . ?
Tb1 O10 2.385(3) . ?
Tb1 O17 2.496(3) . ?
Tb1 O20 2.574(3) . ?
Tb1 O22 2.564(3) . ?
Tb1 N1 2.488(3) . ?
Tb1 N6 2.551(3) . ?
Tb2 Tb3 3.9051(5) . ?
Tb2 O2 2.393(3) . ?
Tb2 O4 2.329(2) . ?
Tb2 O5 2.382(2) . ?
Tb2 O13 2.373(3) . ?
Tb2 O14 2.308(3) . ?
Tb2 O18 2.334(3) . ?
Tb2 N3 2.685(3) . ?
Tb2 N4 2.513(3) . ?
Tb3 Tb4 3.9380(6) . ?
Tb3 O4 2.432(3) . ?
Tb3 O7 2.243(3) . ?
Tb3 O8 2.372(3) . ?
Tb3 O11 2.394(2) . ?
Tb3 O18 2.461(3) . ?
Tb3 O21 2.483(3) . ?
Tb3 O23 2.582(3) . ?
Tb3 N7 2.512(3) . ?
Tb3 N12 2.534(3) . ?
Tb4 O8 2.381(2) . ?
Tb4 O10 2.339(3) . ?
Tb4 O11 2.375(3) . ?
Tb4 O15 2.315(3) . ?
Tb4 O16 2.359(3) . ?
Tb4 O17 2.332(3) . ?
Tb4 N9 2.652(3) . ?
Tb4 N10 2.504(3) . ?
O1 C1 1.322(5) . ?
O2 C9 1.308(4) . ?
O3 H3 0.8400 . ?
O3 N3 1.400(4) . ?
O4 C12 1.342(4) . ?
O5 C20 1.309(4) . ?
O6 H6 0.8400 . ?
O6 N6 1.392(4) . ?
O7 C23 1.322(4) . ?
O8 C31 1.311(4) . ?
O9 H9 0.8400 . ?
O9 N9 1.395(4) . ?
O10 C34 1.355(4) . ?
O11 C42 1.311(4) . ?
O12 H12 0.8400 . ?
O12 N12 1.380(4) . ?
O13 C46 1.278(5) . ?
O14 C48 1.273(5) . ?
O15 C51 1.279(5) . ?
O16 C53 1.279(5) . ?
O17 C61 1.322(4) . ?
O18 C61 1.310(4) . ?
O19 C61 1.252(4) . ?
O20 H20A 0.8919 . ?
O20 H20B 0.8904 . ?
O21 H21A 0.9023 . ?
O21 H21B 0.9022 . ?
O22 H22 0.863(9) . ?
O22 C55 1.404(5) . ?
O23 H23 0.873(9) . ?
O23 C56 1.420(6) . ?
N1 N2 1.423(4) . ?
N1 C7 1.291(5) . ?
N2 C9 1.299(5) . ?
N3 C10 1.284(5) . ?
N4 N5 1.423(4) . ?
N4 C18 1.283(5) . ?
N5 C20 1.303(5) . ?
N6 C21 1.284(5) . ?
N7 N8 1.418(4) . ?
N7 C29 1.298(5) . ?
N8 C31 1.304(5) . ?
N9 C32 1.287(5) . ?
N10 N11 1.406(5) . ?
N10 C40 1.293(5) . ?
N11 C42 1.309(5) . ?
N12 C43 1.289(5) . ?
C1 C2 1.412(5) . ?
C1 C6 1.420(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.368(6) . ?
C3 H3A 0.9500 . ?
C3 C4 1.402(6) . ?
C4 C5 1.392(5) . ?
C4 C8 1.513(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.406(5) . ?
C6 C7 1.461(5) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.491(5) . ?
C10 C11 1.495(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.409(5) . ?
C12 C17 1.416(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.400(6) . ?
C15 C16 1.396(5) . ?
C15 C19 1.514(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.405(6) . ?
C17 C18 1.467(5) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.495(5) . ?
C21 C22 1.493(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.406(5) . ?
C23 C28 1.430(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(6) . ?
C26 C27 1.380(6) . ?
C26 C30 1.512(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.415(5) . ?
C28 C29 1.446(5) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.487(5) . ?
C32 C33 1.501(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.404(6) . ?
C34 C39 1.397(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(7) . ?
C37 C38 1.398(6) . ?
C37 C41 1.530(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.417(5) . ?
C39 C40 1.457(6) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.477(6) . ?
C43 C44 1.493(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C46 1.511(5) . ?
C46 C47 1.394(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.407(5) . ?
C48 C49 1.507(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C51 1.508(6) . ?
C51 C52 1.390(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.405(6) . ?
C53 C54 1.502(7) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
O24 H24A 0.8400 . ?
O24 C59 1.402(7) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
O26 H26A 0.8701 . ?
O26 H26B 0.8700 . ?
O27 H27A 0.8700 . ?
O27 H27B 0.8700 . ?
O28 H28A 0.8705 . ?
O28 H28B 0.8698 . ?

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
Tb4 Tb1 Tb2 79.446(7) . . ?
O1 Tb1 Tb2 149.60(8) . . ?
O1 Tb1 Tb4 125.70(7) . . ?
O1 Tb1 O2 133.72(10) . . ?
O1 Tb1 O5 129.89(9) . . ?
O1 Tb1 O10 91.93(9) . . ?
O1 Tb1 O17 146.63(10) . . ?
O1 Tb1 O20 80.10(11) . . ?
O1 Tb1 O22 77.91(10) . . ?
O1 Tb1 N1 74.58(10) . . ?
O1 Tb1 N6 68.82(10) . . ?
O2 Tb1 Tb2 34.60(6) . . ?
O2 Tb1 Tb4 99.73(6) . . ?
O2 Tb1 O5 68.20(9) . . ?
O2 Tb1 O10 134.02(9) . . ?
O2 Tb1 O17 69.59(9) . . ?
O2 Tb1 O20 105.02(10) . . ?
O2 Tb1 O22 68.00(9) . . ?
O2 Tb1 N1 64.68(9) . . ?
O2 Tb1 N6 121.04(10) . . ?
O5 Tb1 Tb2 34.53(6) . . ?
O5 Tb1 Tb4 71.58(6) . . ?
O5 Tb1 O10 87.78(9) . . ?
O5 Tb1 O17 77.02(9) . . ?
O5 Tb1 O20 145.66(10) . . ?
O5 Tb1 O22 72.62(9) . . ?
O5 Tb1 N1 127.32(10) . . ?
O5 Tb1 N6 62.83(9) . . ?
O10 Tb1 Tb2 109.00(6) . . ?
O10 Tb1 Tb4 34.33(6) . . ?
O10 Tb1 O17 67.02(8) . . ?
O10 Tb1 O20 73.09(10) . . ?
O10 Tb1 O22 142.40(10) . . ?
O10 Tb1 N1 143.13(10) . . ?
O10 Tb1 N6 74.85(10) . . ?
O17 Tb1 Tb2 63.74(6) . . ?
O17 Tb1 Tb4 35.05(6) . . ?
O17 Tb1 O20 69.35(10) . . ?
O17 Tb1 O22 134.47(8) . . ?
O17 Tb1 N6 124.84(9) . . ?
O20 Tb1 Tb2 126.33(7) . . ?
O20 Tb1 Tb4 76.86(8) . . ?
O22 Tb1 Tb2 72.05(6) . . ?
O22 Tb1 Tb4 144.16(7) . . ?
O22 Tb1 O20 138.07(10) . . ?
N1 Tb1 Tb2 98.45(7) . . ?
N1 Tb1 Tb4 137.89(8) . . ?
N1 Tb1 O17 106.34(10) . . ?
N1 Tb1 O20 70.87(11) . . ?
N1 Tb1 O22 69.07(11) . . ?
N1 Tb1 N6 127.67(11) . . ?
N6 Tb1 Tb2 95.01(7) . . ?
N6 Tb1 Tb4 94.23(7) . . ?
N6 Tb1 O20 133.94(10) . . ?
N6 Tb1 O22 67.70(10) . . ?
Tb3 Tb2 Tb1 99.857(8) . . ?
O2 Tb2 Tb1 33.87(6) . . ?
O2 Tb2 Tb3 111.81(6) . . ?
O2 Tb2 N3 60.53(9) . . ?
O2 Tb2 N4 127.95(9) . . ?
O4 Tb2 Tb1 132.06(6) . . ?
O4 Tb2 Tb3 35.76(6) . . ?
O4 Tb2 O2 146.65(9) . . ?
O4 Tb2 O5 112.18(9) . . ?
O4 Tb2 O13 134.39(9) . . ?
O4 Tb2 O18 70.13(9) . . ?
O4 Tb2 N3 112.95(9) . . ?
O4 Tb2 N4 69.81(9) . . ?
O5 Tb2 Tb1 34.40(6) . . ?
O5 Tb2 Tb3 94.22(6) . . ?
O5 Tb2 O2 67.34(9) . . ?
O5 Tb2 N3 127.74(9) . . ?
O5 Tb2 N4 62.59(9) . . ?
O13 Tb2 Tb1 81.87(6) . . ?
O13 Tb2 Tb3 163.22(7) . . ?
O13 Tb2 O2 78.92(9) . . ?
O13 Tb2 O5 77.70(9) . . ?
O13 Tb2 N3 88.90(10) . . ?
O13 Tb2 N4 77.64(10) . . ?
O14 Tb2 Tb1 152.08(7) . . ?
O14 Tb2 Tb3 107.81(7) . . ?
O14 Tb2 O2 126.41(9) . . ?
O14 Tb2 O4 75.55(9) . . ?
O14 Tb2 O5 142.79(9) . . ?
O14 Tb2 O13 72.77(9) . . ?
O14 Tb2 O18 125.98(9) . . ?
O14 Tb2 N3 74.21(10) . . ?
O14 Tb2 N4 89.03(10) . . ?
O18 Tb2 Tb1 75.72(6) . . ?
O18 Tb2 Tb3 36.56(6) . . ?
O18 Tb2 O2 76.53(9) . . ?
O18 Tb2 O5 89.43(9) . . ?
O18 Tb2 O13 155.17(9) . . ?
O18 Tb2 N3 82.28(10) . . ?
O18 Tb2 N4 115.27(10) . . ?
N3 Tb2 Tb1 94.19(7) . . ?
N3 Tb2 Tb3 107.53(8) . . ?
N4 Tb2 Tb1 96.91(7) . . ?
N4 Tb2 Tb3 85.59(7) . . ?
N4 Tb2 N3 161.11(11) . . ?
Tb2 Tb3 Tb4 78.963(7) . . ?
O4 Tb3 Tb2 34.03(6) . . ?
O4 Tb3 Tb4 107.62(5) . . ?
O4 Tb3 O18 66.38(8) . . ?
O4 Tb3 O21 73.97(9) . . ?
O4 Tb3 O23 140.15(9) . . ?
O4 Tb3 N7 146.24(9) . . ?
O4 Tb3 N12 73.46(9) . . ?
O7 Tb3 Tb2 126.92(7) . . ?
O7 Tb3 Tb4 149.05(7) . . ?
O7 Tb3 O4 93.65(9) . . ?
O7 Tb3 O8 132.77(9) . . ?
O7 Tb3 O11 131.02(9) . . ?
O7 Tb3 O18 147.11(9) . . ?
O7 Tb3 O21 76.07(10) . . ?
O7 Tb3 O23 77.56(9) . . ?
O7 Tb3 N7 74.57(10) . . ?
O7 Tb3 N12 69.88(10) . . ?
O8 Tb3 Tb2 99.64(6) . . ?
O8 Tb3 Tb4 34.14(6) . . ?
O8 Tb3 O4 133.46(8) . . ?
O8 Tb3 O11 67.50(9) . . ?
O8 Tb3 O18 70.46(9) . . ?
O8 Tb3 O21 109.57(9) . . ?
O8 Tb3 O23 67.74(9) . . ?
O8 Tb3 N7 63.85(9) . . ?
O8 Tb3 N12 119.96(9) . . ?
O11 Tb3 Tb2 69.93(6) . . ?
O11 Tb3 Tb4 34.18(6) . . ?
O11 Tb3 O4 85.38(8) . . ?
O11 Tb3 O18 75.50(8) . . ?
O11 Tb3 O21 147.58(10) . . ?
O11 Tb3 O23 72.81(9) . . ?
O11 Tb3 N7 126.36(9) . . ?
O11 Tb3 N12 62.95(9) . . ?
O18 Tb3 Tb2 34.39(6) . . ?
O18 Tb3 Tb4 63.80(6) . . ?
O18 Tb3 O21 73.42(9) . . ?
O18 Tb3 O23 134.56(8) . . ?
O18 Tb3 N7 107.06(10) . . ?
O18 Tb3 N12 123.50(9) . . ?
O21 Tb3 Tb2 79.21(7) . . ?
O21 Tb3 Tb4 130.76(7) . . ?
O21 Tb3 O23 137.86(9) . . ?
O21 Tb3 N7 72.51(10) . . ?
O21 Tb3 N12 130.44(10) . . ?
O23 Tb3 Tb2 142.65(6) . . ?
O23 Tb3 Tb4 71.68(6) . . ?
N7 Tb3 Tb2 138.63(8) . . ?
N7 Tb3 Tb4 97.21(7) . . ?
N7 Tb3 O23 69.12(10) . . ?
N7 Tb3 N12 127.92(11) . . ?
N12 Tb3 Tb2 93.41(7) . . ?
N12 Tb3 Tb4 94.43(7) . . ?
N12 Tb3 O23 66.99(10) . . ?
Tb1 Tb4 Tb3 99.941(7) . . ?
O8 Tb4 Tb1 112.64(6) . . ?
O8 Tb4 Tb3 33.98(6) . . ?
O8 Tb4 N9 61.36(9) . . ?
O8 Tb4 N10 128.54(10) . . ?
O10 Tb4 Tb1 35.10(6) . . ?
O10 Tb4 Tb3 132.21(7) . . ?
O10 Tb4 O8 146.42(9) . . ?
O10 Tb4 O11 112.07(9) . . ?
O10 Tb4 O16 132.80(9) . . ?
O10 Tb4 N9 113.35(10) . . ?
O10 Tb4 N10 69.68(10) . . ?
O11 Tb4 Tb1 92.96(6) . . ?
O11 Tb4 Tb3 34.49(6) . . ?
O11 Tb4 O8 67.65(9) . . ?
O11 Tb4 N9 128.65(9) . . ?
O11 Tb4 N10 62.89(9) . . ?
O15 Tb4 Tb1 106.93(7) . . ?
O15 Tb4 Tb3 153.10(7) . . ?
O15 Tb4 O8 128.13(9) . . ?
O15 Tb4 O10 74.18(10) . . ?
O15 Tb4 O11 142.09(9) . . ?
O15 Tb4 O16 72.86(10) . . ?
O15 Tb4 O17 127.44(10) . . ?
O15 Tb4 N9 74.01(10) . . ?
O15 Tb4 N10 87.07(10) . . ?
O16 Tb4 Tb1 159.51(7) . . ?
O16 Tb4 Tb3 82.47(6) . . ?
O16 Tb4 O8 80.71(9) . . ?
O16 Tb4 O11 77.44(9) . . ?
O16 Tb4 N9 88.68(10) . . ?
O16 Tb4 N10 75.79(10) . . ?
O17 Tb4 Tb1 37.93(6) . . ?
O17 Tb4 Tb3 74.69(6) . . ?
O17 Tb4 O8 75.96(9) . . ?
O17 Tb4 O10 70.51(9) . . ?
O17 Tb4 O11 87.83(9) . . ?
O17 Tb4 O16 155.83(9) . . ?
O17 Tb4 N9 85.69(10) . . ?
O17 Tb4 N10 114.46(10) . . ?
N9 Tb4 Tb1 111.19(8) . . ?
N9 Tb4 Tb3 95.27(7) . . ?
N10 Tb4 Tb1 83.73(7) . . ?
N10 Tb4 Tb3 97.29(7) . . ?
N10 Tb4 N9 158.50(11) . . ?
C1 O1 Tb1 136.3(2) . . ?
Tb1 O2 Tb2 111.53(10) . . ?
C9 O2 Tb1 119.7(2) . . ?
C9 O2 Tb2 128.7(2) . . ?
N3 O3 H3 109.5 . . ?
Tb2 O4 Tb3 110.21(10) . . ?
C12 O4 Tb2 123.8(2) . . ?
C12 O4 Tb3 124.8(2) . . ?
Tb1 O5 Tb2 111.07(10) . . ?
C20 O5 Tb1 124.9(2) . . ?
C20 O5 Tb2 119.2(2) . . ?
N6 O6 H6 109.5 . . ?
C23 O7 Tb3 135.8(2) . . ?
Tb3 O8 Tb4 111.88(10) . . ?
C31 O8 Tb3 120.4(2) . . ?
C31 O8 Tb4 127.3(2) . . ?
N9 O9 H9 109.5 . . ?
Tb4 O10 Tb1 110.57(9) . . ?
C34 O10 Tb1 122.9(2) . . ?
C34 O10 Tb4 124.4(2) . . ?
Tb4 O11 Tb3 111.32(10) . . ?
C42 O11 Tb3 124.1(2) . . ?
C42 O11 Tb4 118.2(2) . . ?
N12 O12 H12 109.5 . . ?
C46 O13 Tb2 132.1(2) . . ?
C48 O14 Tb2 136.2(2) . . ?
C51 O15 Tb4 133.9(3) . . ?
C53 O16 Tb4 131.0(3) . . ?
Tb4 O17 Tb1 107.02(9) . . ?
C61 O17 Tb1 126.6(2) . . ?
C61 O17 Tb4 119.6(2) . . ?
Tb2 O18 Tb3 109.05(10) . . ?
C61 O18 Tb2 119.6(2) . . ?
C61 O18 Tb3 125.3(2) . . ?
Tb1 O20 H20A 110.5 . . ?
Tb1 O20 H20B 110.2 . . ?
H20A O20 H20B 108.5 . . ?
Tb3 O21 H21A 111.0 . . ?
Tb3 O21 H21B 110.7 . . ?
H21A O21 H21B 107.8 . . ?
Tb1 O22 H22 118.9(13) . . ?
C55 O22 Tb1 130.9(2) . . ?
C55 O22 H22 110.1(13) . . ?
Tb3 O23 H23 119.0(13) . . ?
C56 O23 Tb3 131.2(3) . . ?
C56 O23 H23 108.8(13) . . ?
N2 N1 Tb1 117.4(2) . . ?
C7 N1 Tb1 129.3(2) . . ?
C7 N1 N2 113.2(3) . . ?
C9 N2 N1 111.1(3) . . ?
O3 N3 Tb2 127.6(2) . . ?
C10 N3 Tb2 120.2(2) . . ?
C10 N3 O3 111.9(3) . . ?
N5 N4 Tb2 118.2(2) . . ?
C18 N4 Tb2 128.3(3) . . ?
C18 N4 N5 113.2(3) . . ?
C20 N5 N4 109.2(3) . . ?
O6 N6 Tb1 121.8(2) . . ?
C21 N6 Tb1 123.2(2) . . ?
C21 N6 O6 115.0(3) . . ?
N8 N7 Tb3 118.6(2) . . ?
C29 N7 Tb3 128.5(3) . . ?
C29 N7 N8 112.8(3) . . ?
C31 N8 N7 110.6(3) . . ?
O9 N9 Tb4 127.7(2) . . ?
C32 N9 Tb4 120.1(2) . . ?
C32 N9 O9 111.6(3) . . ?
N11 N10 Tb4 117.1(2) . . ?
C40 N10 Tb4 128.9(3) . . ?
C40 N10 N11 113.5(3) . . ?
C42 N11 N10 110.3(3) . . ?
O12 N12 Tb3 121.0(2) . . ?
C43 N12 Tb3 122.8(3) . . ?
C43 N12 O12 116.0(3) . . ?
O1 C1 C2 119.5(3) . . ?
O1 C1 C6 122.7(3) . . ?
C2 C1 C6 117.7(3) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.1(4) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3A 119.3 . . ?
C2 C3 C4 121.3(4) . . ?
C4 C3 H3A 119.3 . . ?
C3 C4 C8 120.8(4) . . ?
C5 C4 C3 117.1(4) . . ?
C5 C4 C8 122.0(4) . . ?
C4 C5 H5 118.4 . . ?
C4 C5 C6 123.1(4) . . ?
C6 C5 H5 118.4 . . ?
C1 C6 C7 124.3(3) . . ?
C5 C6 C1 118.6(3) . . ?
C5 C6 C7 117.1(3) . . ?
N1 C7 C6 125.8(4) . . ?
N1 C7 H7 117.1 . . ?
C6 C7 H7 117.1 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 C10 115.8(3) . . ?
N2 C9 O2 125.8(3) . . ?
N2 C9 C10 118.4(3) . . ?
N3 C10 C9 113.4(3) . . ?
N3 C10 C11 124.4(3) . . ?
C9 C10 C11 122.1(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C12 C13 120.4(3) . . ?
O4 C12 C17 122.8(3) . . ?
C13 C12 C17 116.8(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.4(4) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 118.9 . . ?
C13 C14 C15 122.2(4) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 C19 121.9(4) . . ?
C16 C15 C14 117.4(4) . . ?
C16 C15 C19 120.7(4) . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.1(4) . . ?
C17 C16 H16 119.4 . . ?
C12 C17 C18 122.2(3) . . ?
C16 C17 C12 121.2(3) . . ?
C16 C17 C18 116.6(3) . . ?
N4 C18 C17 123.0(4) . . ?
N4 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O5 C20 C21 117.9(3) . . ?
N5 C20 O5 125.4(3) . . ?
N5 C20 C21 116.6(3) . . ?
N6 C21 C20 111.1(3) . . ?
N6 C21 C22 126.1(3) . . ?
C22 C21 C20 122.8(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O7 C23 C24 120.0(3) . . ?
O7 C23 C28 122.8(3) . . ?
C24 C23 C28 117.2(3) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 C23 122.1(4) . . ?
C25 C24 H24 119.0 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.4(4) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C30 121.2(4) . . ?
C27 C26 C25 117.3(3) . . ?
C27 C26 C30 121.5(4) . . ?
C26 C27 H27 118.3 . . ?
C26 C27 C28 123.3(4) . . ?
C28 C27 H27 118.3 . . ?
C23 C28 C29 124.8(3) . . ?
C27 C28 C23 118.6(3) . . ?
C27 C28 C29 116.5(3) . . ?
N7 C29 C28 126.1(4) . . ?
N7 C29 H29 117.0 . . ?
C28 C29 H29 117.0 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O8 C31 C32 116.4(3) . . ?
N8 C31 O8 125.9(3) . . ?
N8 C31 C32 117.6(3) . . ?
N9 C32 C31 113.2(3) . . ?
N9 C32 C33 124.5(3) . . ?
C31 C32 C33 122.2(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O10 C34 C35 119.7(4) . . ?
O10 C34 C39 122.3(3) . . ?
C39 C34 C35 118.0(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.5(4) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 118.6 . . ?
C37 C36 C35 122.9(4) . . ?
C37 C36 H36 118.6 . . ?
C36 C37 C38 117.2(4) . . ?
C36 C37 C41 122.3(4) . . ?
C38 C37 C41 120.5(4) . . ?
C37 C38 H38 119.4 . . ?
C37 C38 C39 121.3(4) . . ?
C39 C38 H38 119.4 . . ?
C34 C39 C38 120.2(4) . . ?
C34 C39 C40 123.4(3) . . ?
C38 C39 C40 116.3(4) . . ?
N10 C40 C39 122.8(4) . . ?
N10 C40 H40 118.6 . . ?
C39 C40 H40 118.6 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O11 C42 C43 117.7(3) . . ?
N11 C42 O11 124.3(4) . . ?
N11 C42 C43 118.0(3) . . ?
N12 C43 C42 112.3(3) . . ?
N12 C43 C44 125.2(4) . . ?
C42 C43 C44 122.4(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
O13 C46 C45 116.7(3) . . ?
O13 C46 C47 124.5(3) . . ?
C47 C46 C45 118.8(4) . . ?
C46 C47 H47 117.5 . . ?
C46 C47 C48 125.0(4) . . ?
C48 C47 H47 117.5 . . ?
O14 C48 C47 123.4(3) . . ?
O14 C48 C49 116.0(3) . . ?
C47 C48 C49 120.6(4) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
O15 C51 C50 115.5(4) . . ?
O15 C51 C52 123.5(4) . . ?
C52 C51 C50 121.0(4) . . ?
C51 C52 H52 117.6 . . ?
C51 C52 C53 124.9(4) . . ?
C53 C52 H52 117.6 . . ?
O16 C53 C52 125.0(4) . . ?
O16 C53 C54 115.4(4) . . ?
C52 C53 C54 119.6(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O22 C55 H55A 109.5 . . ?
O22 C55 H55B 109.5 . . ?
O22 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O23 C56 H56A 109.5 . . ?
O23 C56 H56B 109.5 . . ?
O23 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O18 C61 O17 117.4(3) . . ?
O19 C61 O17 120.9(3) . . ?
O19 C61 O18 121.7(3) . . ?
C59 O24 H24A 109.5 . . ?
O24 C59 H59A 109.5 . . ?
O24 C59 H59B 109.5 . . ?
O24 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
H26A O26 H26B 109.6 . . ?
H27A O27 H27B 109.5 . . ?
H28A O28 H28B 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O26 0.84 1.78 2.617(5) 171.4 .
O6 H6 O1 0.84 1.99 2.650(4) 134.4 .
O9 H9 O28 0.84 1.81 2.642(5) 170.4 1_455
O12 H12 O7 0.84 1.98 2.655(4) 136.6 .
O20 H20B O27 0.89 2.01 2.865(5) 159.7 .
O21 H21B O24 0.90 1.66 2.558(5) 173.7 .
O22 H22 O13 0.863(9) 1.977(12) 2.805(4) 160(2) .
O23 H23 O16 0.873(9) 1.998(12) 2.837(4) 160.7(19) .
C22 H22B O9 0.98 2.66 3.542(6) 150.7 4_575
O24 H24A O19 0.84 1.92 2.708(4) 156.0 .
C59 H59C O12 0.98 2.54 3.479(6) 160.3 4_576
O26 H26A O21 0.87 1.94 2.789(5) 164.8 .
O26 H26B O14 0.87 1.95 2.782(4) 159.2 .
O27 H27B O19 0.87 1.85 2.670(5) 155.7 .
O28 H28A O20 0.87 1.99 2.853(5) 172.6 1_655
O28 H28B O15 0.87 1.95 2.779(5) 157.5 1_655

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 C1 C2 -150.4(3) . . . . ?
Tb1 O1 C1 C6 32.0(6) . . . . ?
Tb1 O2 C9 N2 -10.0(5) . . . . ?
Tb1 O2 C9 C10 171.0(3) . . . . ?
Tb1 O5 C20 N5 173.4(3) . . . . ?
Tb1 O5 C20 C21 -3.5(5) . . . . ?
Tb1 O10 C34 C35 -68.7(4) . . . . ?
Tb1 O10 C34 C39 110.9(4) . . . . ?
Tb1 O17 C61 O18 -81.3(4) . . . . ?
Tb1 O17 C61 O19 98.7(4) . . . . ?
Tb1 N1 N2 C9 8.6(4) . . . . ?
Tb1 N1 C7 C6 4.0(7) . . . . ?
Tb1 N6 C21 C20 -1.7(4) . . . . ?
Tb1 N6 C21 C22 -178.4(3) . . . . ?
Tb2 O2 C9 N2 165.4(3) . . . . ?
Tb2 O2 C9 C10 -13.6(5) . . . . ?
Tb2 O4 C12 C13 130.3(3) . . . . ?
Tb2 O4 C12 C17 -51.2(4) . . . . ?
Tb2 O5 C20 N5 20.4(5) . . . . ?
Tb2 O5 C20 C21 -156.6(3) . . . . ?
Tb2 O13 C46 C45 158.0(3) . . . . ?
Tb2 O13 C46 C47 -21.9(6) . . . . ?
Tb2 O14 C48 C47 12.6(6) . . . . ?
Tb2 O14 C48 C49 -167.0(3) . . . . ?
Tb2 O18 C61 O17 65.4(4) . . . . ?
Tb2 O18 C61 O19 -114.7(4) . . . . ?
Tb2 N3 C10 C9 4.6(5) . . . . ?
Tb2 N3 C10 C11 -176.4(3) . . . . ?
Tb2 N4 N5 C20 -16.8(4) . . . . ?
Tb2 N4 C18 C17 10.0(6) . . . . ?
Tb3 O4 C12 C13 -63.6(4) . . . . ?
Tb3 O4 C12 C17 114.9(3) . . . . ?
Tb3 O7 C23 C24 -148.4(3) . . . . ?
Tb3 O7 C23 C28 31.9(6) . . . . ?
Tb3 O8 C31 N8 -5.4(5) . . . . ?
Tb3 O8 C31 C32 175.2(2) . . . . ?
Tb3 O11 C42 N11 172.7(3) . . . . ?
Tb3 O11 C42 C43 -4.9(5) . . . . ?
Tb3 O18 C61 O17 -84.3(4) . . . . ?
Tb3 O18 C61 O19 95.7(4) . . . . ?
Tb3 N7 N8 C31 6.9(4) . . . . ?
Tb3 N7 C29 C28 2.8(6) . . . . ?
Tb3 N12 C43 C42 1.0(5) . . . . ?
Tb3 N12 C43 C44 -174.5(4) . . . . ?
Tb4 O8 C31 N8 166.2(3) . . . . ?
Tb4 O8 C31 C32 -13.1(5) . . . . ?
Tb4 O10 C34 C35 129.4(3) . . . . ?
Tb4 O10 C34 C39 -51.0(5) . . . . ?
Tb4 O11 C42 N11 23.3(5) . . . . ?
Tb4 O11 C42 C43 -154.3(3) . . . . ?
Tb4 O15 C51 C50 -158.6(3) . . . . ?
Tb4 O15 C51 C52 22.5(6) . . . . ?
Tb4 O16 C53 C52 -21.9(6) . . . . ?
Tb4 O16 C53 C54 159.9(3) . . . . ?
Tb4 O17 C61 O18 65.9(4) . . . . ?
Tb4 O17 C61 O19 -114.1(4) . . . . ?
Tb4 N9 C32 C31 6.8(5) . . . . ?
Tb4 N9 C32 C33 -171.9(3) . . . . ?
Tb4 N10 N11 C42 -19.0(4) . . . . ?
Tb4 N10 C40 C39 11.2(6) . . . . ?
O1 C1 C2 C3 179.9(4) . . . . ?
O1 C1 C6 C5 178.0(4) . . . . ?
O1 C1 C6 C7 -3.1(7) . . . . ?
O2 C9 C10 N3 4.4(5) . . . . ?
O2 C9 C10 C11 -174.7(4) . . . . ?
O3 N3 C10 C9 179.6(3) . . . . ?
O3 N3 C10 C11 -1.4(6) . . . . ?
O4 C12 C13 C14 -179.6(3) . . . . ?
O4 C12 C17 C16 -179.1(4) . . . . ?
O4 C12 C17 C18 -3.2(6) . . . . ?
O5 C20 C21 N6 3.2(5) . . . . ?
O5 C20 C21 C22 -179.9(4) . . . . ?
O6 N6 C21 C20 175.3(3) . . . . ?
O6 N6 C21 C22 -1.4(6) . . . . ?
O7 C23 C24 C25 -179.5(4) . . . . ?
O7 C23 C28 C27 177.2(4) . . . . ?
O7 C23 C28 C29 -1.4(6) . . . . ?
O8 C31 C32 N9 2.8(5) . . . . ?
O8 C31 C32 C33 -178.5(4) . . . . ?
O9 N9 C32 C31 179.3(3) . . . . ?
O9 N9 C32 C33 0.6(6) . . . . ?
O10 C34 C35 C36 -179.3(4) . . . . ?
O10 C34 C39 C38 -179.0(4) . . . . ?
O10 C34 C39 C40 -1.4(6) . . . . ?
O11 C42 C43 N12 2.3(5) . . . . ?
O11 C42 C43 C44 178.0(4) . . . . ?
O12 N12 C43 C42 175.5(3) . . . . ?
O12 N12 C43 C44 0.0(6) . . . . ?
O13 C46 C47 C48 -1.0(7) . . . . ?
O15 C51 C52 C53 3.0(7) . . . . ?
N1 N2 C9 O2 0.4(6) . . . . ?
N1 N2 C9 C10 179.4(3) . . . . ?
N2 N1 C7 C6 -178.1(4) . . . . ?
N2 C9 C10 N3 -174.7(4) . . . . ?
N2 C9 C10 C11 6.2(6) . . . . ?
N4 N5 C20 O5 -1.5(5) . . . . ?
N4 N5 C20 C21 175.5(3) . . . . ?
N5 N4 C18 C17 -176.4(3) . . . . ?
N5 C20 C21 N6 -174.0(3) . . . . ?
N5 C20 C21 C22 2.9(6) . . . . ?
N7 N8 C31 O8 -1.3(6) . . . . ?
N7 N8 C31 C32 178.1(3) . . . . ?
N8 N7 C29 C28 179.3(4) . . . . ?
N8 C31 C32 N9 -176.6(4) . . . . ?
N8 C31 C32 C33 2.1(6) . . . . ?
N10 N11 C42 O11 -1.9(5) . . . . ?
N10 N11 C42 C43 175.7(3) . . . . ?
N11 N10 C40 C39 -176.9(3) . . . . ?
N11 C42 C43 N12 -175.5(4) . . . . ?
N11 C42 C43 C44 0.2(6) . . . . ?
C1 C2 C3 C4 2.0(7) . . . . ?
C1 C6 C7 N1 -13.1(7) . . . . ?
C2 C1 C6 C5 0.3(6) . . . . ?
C2 C1 C6 C7 179.3(4) . . . . ?
C2 C3 C4 C5 0.3(7) . . . . ?
C2 C3 C4 C8 179.6(4) . . . . ?
C3 C4 C5 C6 -2.3(7) . . . . ?
C4 C5 C6 C1 2.0(6) . . . . ?
C4 C5 C6 C7 -177.0(4) . . . . ?
C5 C6 C7 N1 165.9(4) . . . . ?
C6 C1 C2 C3 -2.3(6) . . . . ?
C7 N1 N2 C9 -169.5(4) . . . . ?
C8 C4 C5 C6 178.4(4) . . . . ?
C12 C13 C14 C15 -1.7(6) . . . . ?
C12 C17 C18 N4 23.2(6) . . . . ?
C13 C12 C17 C16 -0.5(6) . . . . ?
C13 C12 C17 C18 175.3(4) . . . . ?
C13 C14 C15 C16 0.0(6) . . . . ?
C13 C14 C15 C19 -179.2(4) . . . . ?
C14 C15 C16 C17 1.3(6) . . . . ?
C15 C16 C17 C12 -1.0(6) . . . . ?
C15 C16 C17 C18 -177.1(4) . . . . ?
C16 C17 C18 N4 -160.8(4) . . . . ?
C17 C12 C13 C14 1.8(6) . . . . ?
C18 N4 N5 C20 168.9(3) . . . . ?
C19 C15 C16 C17 -179.5(4) . . . . ?
C23 C24 C25 C26 1.6(7) . . . . ?
C23 C28 C29 N7 -14.0(7) . . . . ?
C24 C23 C28 C27 -2.5(6) . . . . ?
C24 C23 C28 C29 178.9(4) . . . . ?
C24 C25 C26 C27 -1.0(6) . . . . ?
C24 C25 C26 C30 177.9(4) . . . . ?
C25 C26 C27 C28 -1.4(7) . . . . ?
C26 C27 C28 C23 3.2(6) . . . . ?
C26 C27 C28 C29 -178.1(4) . . . . ?
C27 C28 C29 N7 167.3(4) . . . . ?
C28 C23 C24 C25 0.2(6) . . . . ?
C29 N7 N8 C31 -170.1(4) . . . . ?
C30 C26 C27 C28 179.7(4) . . . . ?
C34 C35 C36 C37 -1.4(7) . . . . ?
C34 C39 C40 N10 20.7(6) . . . . ?
C35 C34 C39 C38 0.6(6) . . . . ?
C35 C34 C39 C40 178.2(4) . . . . ?
C35 C36 C37 C38 0.1(7) . . . . ?
C35 C36 C37 C41 178.8(4) . . . . ?
C36 C37 C38 C39 1.6(6) . . . . ?
C37 C38 C39 C34 -2.0(6) . . . . ?
C37 C38 C39 C40 -179.8(4) . . . . ?
C38 C39 C40 N10 -161.6(4) . . . . ?
C39 C34 C35 C36 1.1(6) . . . . ?
C40 N10 N11 C42 168.0(4) . . . . ?
C41 C37 C38 C39 -177.1(4) . . . . ?
C45 C46 C47 C48 179.1(4) . . . . ?
C46 C47 C48 O14 6.4(7) . . . . ?
C46 C47 C48 C49 -173.9(4) . . . . ?
C50 C51 C52 C53 -175.9(4) . . . . ?
C51 C52 C53 O16 -2.5(7) . . . . ?
C51 C52 C53 C54 175.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
