# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
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data_twin4
_database_code_depnum_ccdc_archive 'CCDC 1035324'
_audit_update_record             
;
2015-04-30 deposited with the CCDC.
2015-05-19 downloaded from the CCDC.
;
_audit_creation_date             2014-11-07
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.11.03 svn.r3071 for OlexSys, GUI svn.r4932)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H22 Gd4 N6 O35, 10(H2 O)'
_chemical_formula_sum            'C24 H42 Gd4 N6 O45'
_chemical_formula_weight         1763.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.5607(10)
_cell_length_b                   14.1023(17)
_cell_length_c                   20.294(2)
_cell_angle_alpha                88.5392(17)
_cell_angle_beta                 86.4998(15)
_cell_angle_gamma                81.2519(16)
_cell_volume                     2416.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5744
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      33.233
_cell_measurement_theta_min      2.503
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.552
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.4305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0637 before and 0.0418 after correction.
 The Ratio of minimum to maximum transmission is 0.66.
 The λ/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.0781 before and 0.0591 after correction.
 The Ratio of minimum to maximum transmission is 0.66.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 66002 reflections, Rint = 0.0431
 (34334 with I > 3sig(I), Rint = 0.0392)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.424
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.394
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.108
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            24173
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         33.346
_diffrn_reflns_theta_min         2.011
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans with a narrow frame width'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           30
_diffrn_source_voltage           45
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14301
_reflns_number_total             17134
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'APEX2 v2011.2-4 (Bruker, 2011)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         4.712
_refine_diff_density_min         -5.877
_refine_diff_density_rms         0.384
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         17134
_refine_ls_number_restraints     238
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0853P)²+17.1055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1516
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All H(H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O1W-H1WA = O1W-H1WB = O2W-H2WA = O3W-H3WB = O3W-H3WA = O4W-H4WB = O4W-H4WA
 0.985 with sigma of 0.01
 O5W-H5WB = O5W-H5WA = O6W-H6WB = O6W-H6WA = O7W-H7WA = O7W-H7WB = O8W-H8WA =
 O8W-H8WB
 0.985 with sigma of 0.01
 H1WB-H1WA = H2WA-H2WB = H3WB-H3WA = H4WB-H4WA = H5WB-H5WA = H6WB-H6WA = H7WB-
 H7WA = H8WA-H8WB
 1.548 with sigma of 0.01
 O9W-H9WB = O9W-H9WA = O10W-H10A = O10W-H10B = O11W-H11B = O11W-H11A = O12W-
 H12B = O12W-H12A
 0.985 with sigma of 0.01
 H9WB-H9WA = H10A-H10B = H11A-H11B = H12B-H12A
 1.548 with sigma of 0.01
 O6_$8-H2WB
 1.7 with sigma of 0.01
 O16W-H1WB
 1.7 with sigma of 0.02
 H1WA-O12W_$10
 1.7 with sigma of 0.02
 O22_$9-H4WB = O19W_$10-H4WA
 1.7 with sigma of 0.02
 O6_$2-H5WB
 1.9 with sigma of 0.02
 O18W-H6WB
 1.685 with sigma of 0.02
 O11_$3-H6WA
 1.8 with sigma of 0.02
 O4W_$4-H7WA
 1.9 with sigma of 0.02
 O23_$5-H7WB
 1.9 with sigma of 0.02
 O12-H8WB = H8WA-O7_$3
 1.9 with sigma of 0.02
 O18_$5-H9WA
 1.85 with sigma of 0.02
 O20_$6-H9WB
 1.923 with sigma of 0.003
 O10W_$1-H3WA
 1.7 with sigma of 0.02
 O14_$3-H10A = O12W_$10-H10B
 1.8 with sigma of 0.02
 O12W_$10-H10B = O14_$3-H10A
 1.9 with sigma of 0.02
 O21_$6-H11B
 1.88 with sigma of 0.02
 O13_$7-H11A
 1.9 with sigma of 0.02
 H12A-O24_$4
 1.9 with sigma of 0.01
 H5WA-O10_$2
 1.9 with sigma of 0.02
 H5WB-O6_$2
 1.9 with sigma of 0.02
 H5WB-O5W
 0.995 with sigma of 0.005
 O6_$2-H5WB
 2.1 with sigma of 0.02
 O21W-H21B = O21W-H21A
 0.985 with sigma of 0.005
 H21B-H21A
 1.555 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(N3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C11) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
4. Rigid body (RIGU) restrains
 O3, C4, O4, C3
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O6, O5, C10, C9
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C9, N5, C8, C12, N6, C7, C6
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C8, C12, O9, O10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O9, C12, O10, C8
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O21, C23, C20, N3, C19, C18, N4, C21
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C7, C11, O12
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5.a Free rotating group:
 O15W(H15A,H15B), O16W(H16A,H16B), O13W(H13A,H13B), O19W(H19A,H19B), O17W(H17A,
 H17B), O18W(H18A,H18B), O14W(H14A,H14B)
5.b Rotating group:
 O20W(H20A,H20B)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
H3WA H 1.407(2) 0.6487(8) 0.2692(3) 0.023(16) Uiso 1 1 d D . . . .
H9WA H 1.2370(7) 0.9069(12) 0.6063(10) 0.014(14) Uiso 1 1 d D . . . .
H9WB H 1.0534(4) 0.9276(4) 0.6101(5) 0.020 Uiso 1 1 d DR . . . .
C1 C 1.2525(5) 0.5883(3) 0.09227(18) 0.0090(7) Uani 1 1 d . . . . .
C2 C 1.3873(4) 0.5362(3) 0.04726(18) 0.0074(7) Uani 1 1 d . . . . .
C3 C 1.4905(4) 0.4508(3) 0.05874(18) 0.0079(6) Uani 1 1 d . U . . .
C4 C 1.5043(5) 0.3876(3) 0.12180(19) 0.0110(7) Uani 1 1 d . U . . .
C5 C 1.1271(5) 0.9327(3) 0.09011(19) 0.0106(7) Uani 1 1 d . . . . .
C6 C 0.9776(4) 0.9105(3) 0.06190(19) 0.0089(6) Uani 1 1 d . U . . .
C7 C 0.8216(5) 0.9566(3) 0.07765(18) 0.0085(6) Uani 1 1 d . U . . .
C8 C 0.7238(5) 0.8484(3) 0.01594(19) 0.0085(5) Uani 1 1 d . U . . .
C9 C 0.8754(5) 0.8038(3) -0.00209(19) 0.0089(6) Uani 1 1 d . U . . .
C10 C 0.9190(5) 0.7211(3) -0.0498(2) 0.0130(7) Uani 1 1 d . U . . .
C11 C 0.7823(5) 1.0455(3) 0.1189(2) 0.0108(7) Uani 1 1 d . U . . .
C12 C 0.5756(4) 0.8125(3) -0.00280(19) 0.0083(5) Uani 1 1 d . U . . .
C13 C 1.2063(5) 0.5822(3) 0.40344(18) 0.0096(7) Uani 1 1 d . . . . .
C14 C 1.0915(4) 0.5353(3) 0.45065(18) 0.0082(7) Uani 1 1 d . . . . .
C15 C 0.9825(4) 0.5452(3) 0.55902(18) 0.0076(7) Uani 1 1 d . . . . .
C16 C 0.9899(5) 0.5999(3) 0.62193(19) 0.0111(7) Uani 1 1 d . . . . .
C17 C 1.4927(5) 1.0215(3) 0.3521(2) 0.0122(8) Uani 1 1 d . . . . .
C18 C 1.4813(5) 0.9452(3) 0.4064(2) 0.0107(7) Uani 1 1 d . U . . .
C19 C 1.3450(5) 0.9054(3) 0.42695(19) 0.0090(6) Uani 1 1 d . U . . .
C20 C 1.4957(5) 0.7991(3) 0.49636(19) 0.0099(6) Uani 1 1 d . U . . .
C21 C 1.6310(4) 0.8406(3) 0.47433(17) 0.0067(6) Uani 1 1 d . U . . .
C22 C 1.7952(5) 0.8044(3) 0.4970(2) 0.0109(8) Uani 1 1 d . . . . .
C23 C 1.4965(5) 0.7173(3) 0.54468(19) 0.0092(6) Uani 1 1 d . U . . .
C24 C 1.1776(5) 0.9331(3) 0.40563(19) 0.0100(7) Uani 1 1 d . . . . .
N2 N 1.0714(4) 0.5777(2) 0.50935(16) 0.0084(6) Uani 1 1 d . . . . .
N3 N 1.3565(4) 0.8335(2) 0.47182(15) 0.0066(5) Uani 1 1 d . U . . .
N5 N 1.0006(4) 0.8358(2) 0.02209(17) 0.0102(6) Uani 1 1 d . U . . .
N6 N 0.6964(4) 0.9236(2) 0.05561(17) 0.0103(6) Uani 1 1 d . U . . .
N4 N 1.6216(4) 0.9137(3) 0.43163(18) 0.0122(6) Uani 1 1 d . U . . .
O1 O 1.2156(4) 0.6757(2) 0.07924(15) 0.0129(6) Uani 1 1 d . . . . .
O1W O 1.0233(4) 0.6153(2) 0.26342(16) 0.0201(7) Uani 1 1 d D . . . .
H1WA H 0.9298(10) 0.6295(12) 0.2961(4) 0.030 Uiso 1 1 d DR . . . .
H1WB H 1.0221(19) 0.6771(5) 0.2395(5) 0.030 Uiso 1 1 d DR . . . .
O2 O 1.1857(4) 0.5426(2) 0.13631(14) 0.0123(6) Uani 1 1 d . . . . .
O2W O 1.0935(4) 0.3794(2) 0.19628(16) 0.0236(7) Uani 1 1 d D . . . .
H2WA H 0.9934(9) 0.3601(14) 0.2140(5) 0.035 Uiso 1 1 d DR . . . .
H2WB H 1.1167(15) 0.3437(19) 0.1547(4) 0.035 Uiso 1 1 d DR . . . .
N1 N 1.4006(4) 0.5826(2) -0.01093(16) 0.0088(6) Uani 1 1 d . . . . .
O3W O 1.3948(4) 0.6062(2) 0.23224(15) 0.0189(7) Uani 1 1 d D . . . .
H3WB H 1.4871(11) 0.6135(16) 0.2021(4) 0.028 Uiso 1 1 d DR . . . .
O3 O 1.4383(4) 0.4198(2) 0.17464(15) 0.0164(7) Uani 1 1 d . U . . .
O4W O 1.3606(5) 0.3473(3) 0.30224(15) 0.0246(9) Uani 1 1 d D . . . .
H4WA H 1.4571(12) 0.3094(10) 0.2826(5) 0.037 Uiso 1 1 d DR . . . .
H4WB H 1.376(2) 0.343(2) 0.3501(3) 0.037 Uiso 1 1 d DR . . . .
O4 O 1.5868(4) 0.3067(2) 0.11474(15) 0.0139(6) Uani 1 1 d . U . . .
O5W O 1.3451(4) 1.1496(2) 0.17418(15) 0.0206(8) Uani 1 1 d D . . . .
H5WA H 1.4351(10) 1.1269(9) 0.1413(5) 0.031 Uiso 1 1 d DR . . . .
H5WB H 1.2858(8) 1.2021(4) 0.1464(3) 0.031 Uiso 1 1 d DR . . . .
O5 O 1.0650(3) 0.6882(2) -0.05729(15) 0.0119(6) Uani 1 1 d . U . . .
O6W O 1.0295(4) 1.1624(2) 0.19408(16) 0.0215(8) Uani 1 1 d D . . . .
H6WA H 0.9563(12) 1.1523(10) 0.1595(4) 0.032 Uiso 1 1 d DR . . . .
H6WB H 0.9609(17) 1.2043(7) 0.2255(4) 0.032 Uiso 1 1 d DR . . . .
O6 O 0.8089(4) 0.6951(2) -0.07881(15) 0.0172(6) Uani 1 1 d D U . . .
O7W O 1.1954(4) 1.1726(2) 0.30946(14) 0.0160(7) Uani 1 1 d D . . . .
H7WA H 1.2472(13) 1.2326(5) 0.3072(7) 0.024 Uiso 1 1 d DR . . . .
H7WB H 1.182(2) 1.1635(9) 0.3585(3) 0.024 Uiso 1 1 d DR . . . .
O7 O 1.2549(3) 0.8912(2) 0.06385(15) 0.0130(6) Uani 1 1 d D . . . .
O8W O 1.4387(4) 0.9450(2) 0.17100(15) 0.0176(7) Uani 1 1 d D . . . .
H8WA H 1.3875(10) 0.9304(9) 0.1304(4) 0.026 Uiso 1 1 d DR . . . .
H8WB H 1.5241(8) 0.9797(7) 0.1535(8) 0.026 Uiso 1 1 d DR . . . .
O8 O 1.1098(4) 0.9893(2) 0.13775(15) 0.0139(6) Uani 1 1 d . . . . .
O9W O 1.1438(3) 0.8825(2) 0.59091(15) 0.0138(6) Uani 1 1 d D . . . .
O9 O 0.5306(3) 0.7443(2) 0.03041(15) 0.0115(5) Uani 1 1 d . U . . .
O10 O 0.4975(4) 0.8557(2) -0.04847(15) 0.0128(5) Uani 1 1 d D U . . .
O11 O 0.8301(4) 1.1210(2) 0.09551(14) 0.0114(6) Uani 1 1 d D . . . .
O12 O 0.7021(4) 1.0390(2) 0.17163(15) 0.0174(6) Uani 1 1 d D U . . .
O13 O 1.2785(4) 0.5362(2) 0.35698(14) 0.0120(6) Uani 1 1 d D . . . .
O14 O 1.2246(3) 0.6660(2) 0.41849(15) 0.0121(6) Uani 1 1 d D . . . .
O15 O 1.0332(4) 0.6811(2) 0.61352(14) 0.0134(6) Uani 1 1 d . . . . .
O16 O 0.9621(4) 0.5603(2) 0.67619(15) 0.0176(7) Uani 1 1 d . . . . .
O17 O 1.4455(4) 1.0039(2) 0.29744(15) 0.0162(7) Uani 1 1 d . . . . .
O18 O 1.5576(4) 1.0920(2) 0.36598(17) 0.0166(7) Uani 1 1 d D . . . .
O20 O 1.1493(3) 1.0005(2) 0.36364(14) 0.0120(6) Uani 1 1 d D . . . .
O20W O 1.2232(4) 0.8605(2) 0.25715(17) 0.0182(7) Uani 1 1 d . . . . .
H20A H 1.3177 0.8355 0.2638 0.027 Uiso 1 1 d GR . . . .
H20B H 1.1936 0.8367 0.2227 0.027 Uiso 1 1 d GR . . . .
O19 O 1.0767(4) 0.8865(2) 0.43284(15) 0.0136(6) Uani 1 1 d . . . . .
O21W O 0.9392(3) 1.0053(2) 0.26840(13) 0.0193(7) Uani 1 1 d D . . . .
H21A H 0.8626(6) 1.0057(6) 0.23472(18) 0.029 Uiso 1 1 d DR . . . .
H21B H 0.8899(12) 1.0519(4) 0.3010(2) 0.029 Uiso 1 1 d DR . . . .
O21 O 1.3618(4) 0.6906(2) 0.55860(15) 0.0132(6) Uani 1 1 d D U . . .
O22 O 1.6244(4) 0.6812(2) 0.56684(15) 0.0140(6) Uani 1 1 d D . . . .
O23 O 1.8457(4) 0.8405(2) 0.54451(15) 0.0139(6) Uani 1 1 d D . . . .
O24 O 1.8761(4) 0.7411(2) 0.45989(15) 0.0136(6) Uani 1 1 d D . . . .
Gd1 Gd 1.27504(2) 0.76286(2) -0.01904(2) 0.00660(3) Uani 1 1 d . U . . .
Gd2 Gd 1.23167(2) 0.48581(2) 0.24766(2) 0.00890(4) Uani 1 1 d . . . . .
Gd3 Gd 1.11899(2) 0.75955(2) 0.51428(2) 0.00723(3) Uani 1 1 d . . . . .
Gd4 Gd 1.21156(2) 1.03019(2) 0.24149(2) 0.00975(4) Uani 1 1 d . . . . .
O15W O 0.6252(4) 0.6352(3) 0.13969(17) 0.0197(7) Uani 1 1 d . . . . .
H15A H 0.6066 0.6663 0.1040 0.030 Uiso 1 1 d G . . . .
H15B H 0.6885 0.5838 0.1317 0.030 Uiso 1 1 d G . . . .
O10W O 1.4451(4) 0.7300(2) 0.32630(15) 0.0168(7) Uani 1 1 d D . . . .
H10A H 1.3833(8) 0.7106(12) 0.3656(5) 0.025 Uiso 1 1 d DR . . . .
H10B H 1.5567(6) 0.7048(18) 0.3376(9) 0.025 Uiso 1 1 d DR . . . .
O16W O 1.0307(4) 0.7698(2) 0.18386(17) 0.0200(7) Uani 1 1 d D . . . .
H16A H 1.0586 0.8155 0.1605 0.030 Uiso 1 1 d G . . . .
H16B H 0.9425 0.7575 0.1720 0.030 Uiso 1 1 d G . . . .
O13W O 0.8918(6) 0.8370(3) 0.3171(2) 0.0353(10) Uani 1 1 d . . . . .
H13A H 0.8932 0.8919 0.2972 0.053 Uiso 1 1 d DG . . . .
H13B H 0.8140 0.8004 0.3215 0.053 Uiso 1 1 d G . . . .
O19W O 1.5935(5) 0.2141(3) 0.26057(18) 0.0230(8) Uani 1 1 d D . . . .
H19A H 1.5890 0.1725 0.2914 0.035 Uiso 1 1 d G . . . .
H19B H 1.5766 0.1901 0.2242 0.035 Uiso 1 1 d G . . . .
O17W O 0.8736(5) 0.5111(3) 0.0913(2) 0.0315(10) Uani 1 1 d . . . . .
H17A H 0.8701 0.4525 0.0842 0.047 Uiso 1 1 d G . . . .
H17B H 0.9402 0.5154 0.1200 0.047 Uiso 1 1 d G . . . .
O18W O 0.8518(5) 0.3015(3) 0.26061(19) 0.0272(9) Uani 1 1 d D . . . .
H18A H 0.7846 0.3421 0.2418 0.041 Uiso 1 1 d G . . . .
H18B H 0.8427 0.3103 0.3020 0.041 Uiso 1 1 d G . . . .
O14W O 0.7073(5) 0.7911(3) 0.2084(2) 0.0330(10) Uani 1 1 d . . . . .
H14A H 0.6325 0.8341 0.1971 0.050 Uiso 1 1 d G . . . .
H14B H 0.6850 0.7361 0.2001 0.050 Uiso 1 1 d G . . . .
O12W O 0.7640(4) 0.6473(2) 0.35597(16) 0.0194(7) Uani 1 1 d D . . . .
H12A H 0.7678(14) 0.6817(5) 0.3973(3) 0.029 Uiso 1 1 d DR . . . .
H12B H 0.7306(18) 0.5861(5) 0.3710(8) 0.029 Uiso 1 1 d DR . . . .
O11W O 1.6144(5) 0.4975(3) 0.3886(3) 0.0484(13) Uani 1 1 d D . . . .
H11A H 1.5036(8) 0.5146(9) 0.3744(9) 0.073 Uiso 1 1 d DR . . . .
H11B H 1.6222(18) 0.4282(5) 0.3976(10) 0.073 Uiso 1 1 d DR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.534(5) . ?
C1 O1 1.252(5) . ?
C1 O2 1.249(5) . ?
C2 C3 1.405(5) . ?
C2 N1 1.342(5) . ?
C3 C4 1.541(5) . ?
C3 N1 1.346(5) 2_865 ?
C4 O3 1.244(5) . ?
C4 O4 1.254(5) . ?
C5 C6 1.512(6) . ?
C5 O7 1.255(5) . ?
C5 O8 1.257(5) . ?
C6 C7 1.415(5) . ?
C6 N5 1.327(5) . ?
C7 C11 1.509(5) . ?
C7 N6 1.336(5) . ?
C8 C9 1.385(5) . ?
C8 C12 1.508(6) . ?
C8 N6 1.331(5) . ?
C9 C10 1.522(6) . ?
C9 N5 1.348(5) . ?
C10 O5 1.266(5) . ?
C10 O6 1.247(5) . ?
C11 O11 1.269(5) . ?
C11 O12 1.244(5) . ?
C12 O9 1.255(5) . ?
C12 O10 1.265(5) . ?
C12 Gd1 2.807(4) 1_455 ?
C13 C14 1.540(5) . ?
C13 O13 1.237(5) . ?
C13 O14 1.262(5) . ?
C14 C15 1.405(5) 2_766 ?
C14 N2 1.337(5) . ?
C15 C14 1.405(5) 2_766 ?
C15 C16 1.518(5) . ?
C15 N2 1.340(5) . ?
C16 O15 1.260(5) . ?
C16 O16 1.248(5) . ?
C17 C18 1.529(6) . ?
C17 O17 1.247(5) . ?
C17 O18 1.256(5) . ?
C18 C19 1.407(6) . ?
C18 N4 1.342(5) . ?
C19 C24 1.513(6) . ?
C19 N3 1.342(5) . ?
C20 C21 1.419(5) . ?
C20 C23 1.495(6) . ?
C20 N3 1.337(5) . ?
C21 C22 1.516(5) . ?
C21 N4 1.325(5) . ?
C22 O23 1.233(5) . ?
C22 O24 1.275(5) . ?
C22 Gd3 2.789(4) 1_655 ?
C23 O21 1.280(5) . ?
C23 O22 1.241(5) . ?
C24 O20 1.266(5) . ?
C24 O19 1.257(5) . ?
N2 Gd3 2.662(3) . ?
N3 Gd3 2.520(3) . ?
N5 Gd1 2.519(3) . ?
O1 Gd1 2.385(3) . ?
O1W H1WA 1.007(7) . ?
O1W H1WB 0.985(7) . ?
O1W Gd2 2.364(3) . ?
O2 Gd2 2.413(3) . ?
O2W H2WA 0.984(8) . ?
O2W H2WB 0.987(13) . ?
O2W Gd2 2.347(3) . ?
N1 C3 1.346(5) 2_865 ?
N1 Gd1 2.611(3) . ?
O3W H3WA 0.992(7) . ?
O3W H3WB 0.985(8) . ?
O3W Gd2 2.360(3) . ?
O3 Gd2 2.332(3) . ?
O4W H4WA 0.981(7) . ?
O4W H4WB 0.986(7) . ?
O4W Gd2 2.375(3) . ?
O4 Gd1 2.366(3) 2_865 ?
O5W H5WA 1.008(7) . ?
O5W H5WB 1.011(4) . ?
O5W Gd4 2.507(3) . ?
O5 Gd1 2.395(3) . ?
O6W H6WA 0.996(7) . ?
O6W H6WB 0.984(7) . ?
O6W Gd4 2.458(3) . ?
O7W H7WA 1.013(7) . ?
O7W H7WB 1.003(6) . ?
O7W Gd4 2.447(3) . ?
O7 Gd1 2.482(3) . ?
O8W H8WA 0.997(7) . ?
O8W H8WB 0.984(8) . ?
O8W Gd4 2.512(3) . ?
O8 Gd4 2.441(3) . ?
O9W H9WA 0.986(8) . ?
O9W H9WB 0.990(4) . ?
O9W Gd3 2.400(3) . ?
O9 Gd1 2.437(3) 1_455 ?
O10 Gd1 2.506(3) 1_455 ?
O11 Gd1 2.344(3) 2_775 ?
O13 Gd2 2.421(3) . ?
O14 Gd3 2.427(3) . ?
O15 Gd3 2.403(3) . ?
O16 Gd2 2.351(3) 2_766 ?
O17 Gd4 2.339(3) . ?
O20 Gd4 2.541(3) . ?
O20W H20A 0.8500 . ?
O20W H20B 0.8520 . ?
O20W Gd4 2.393(3) . ?
O19 Gd3 2.407(3) . ?
O21W H21A 0.975(4) . ?
O21W H21B 0.975(4) . ?
O21W Gd4 2.437(3) . ?
O21 Gd3 2.376(3) . ?
O23 Gd3 2.490(3) 1_655 ?
O24 Gd3 2.464(3) 1_655 ?
Gd1 O4 2.366(3) 2_865 ?
Gd1 O9 2.437(3) 1_655 ?
Gd1 O10 2.506(3) 1_655 ?
Gd1 O11 2.344(3) 2_775 ?
Gd2 O16 2.351(3) 2_766 ?
Gd3 O23 2.490(3) 1_455 ?
Gd3 O24 2.464(3) 1_455 ?
O15W H15A 0.8484 . ?
O15W H15B 0.8493 . ?
O10W H10A 0.986(7) . ?
O10W H10B 1.005(7) . ?
O16W H16A 0.8456 . ?
O16W H16B 0.8501 . ?
O13W H13A 0.8643 . ?
O13W H13B 0.9018 . ?
O19W H19A 0.8494 . ?
O19W H19B 0.8492 . ?
O17W H17A 0.8474 . ?
O17W H17B 0.8494 . ?
O18W H18A 0.8489 . ?
O18W H18B 0.8494 . ?
O14W H14A 0.8500 . ?
O14W H14B 0.8492 . ?
O12W H12A 0.984(6) . ?
O12W H12B 0.985(8) . ?
O11W H11A 1.000(7) . ?
O11W H11B 0.983(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 114.7(3) . . ?
O2 C1 C2 120.1(3) . . ?
O2 C1 O1 125.2(4) . . ?
C3 C2 C1 129.5(3) . . ?
N1 C2 C1 111.4(3) . . ?
N1 C2 C3 119.1(3) . . ?
C2 C3 C4 129.0(3) . . ?
N1 C3 C2 119.1(3) 2_865 . ?
N1 C3 C4 111.9(3) 2_865 . ?
O3 C4 C3 119.3(3) . . ?
O3 C4 O4 125.5(4) . . ?
O4 C4 C3 115.2(3) . . ?
O7 C5 C6 116.1(3) . . ?
O7 C5 O8 127.2(4) . . ?
O8 C5 C6 116.7(3) . . ?
C7 C6 C5 126.4(3) . . ?
N5 C6 C5 113.9(3) . . ?
N5 C6 C7 119.5(4) . . ?
C6 C7 C11 124.0(4) . . ?
N6 C7 C6 121.2(3) . . ?
N6 C7 C11 114.9(3) . . ?
C9 C8 C12 123.7(3) . . ?
N6 C8 C9 122.4(4) . . ?
N6 C8 C12 113.8(3) . . ?
C8 C9 C10 126.3(4) . . ?
N5 C9 C8 119.4(3) . . ?
N5 C9 C10 114.3(3) . . ?
O5 C10 C9 116.0(4) . . ?
O6 C10 C9 117.0(3) . . ?
O6 C10 O5 126.9(4) . . ?
O11 C11 C7 116.7(3) . . ?
O12 C11 C7 117.3(4) . . ?
O12 C11 O11 126.0(4) . . ?
C8 C12 Gd1 170.3(3) . 1_455 ?
O9 C12 C8 118.1(3) . . ?
O9 C12 O10 122.9(4) . . ?
O9 C12 Gd1 60.1(2) . 1_455 ?
O10 C12 C8 118.8(3) . . ?
O10 C12 Gd1 63.2(2) . 1_455 ?
O13 C13 C14 120.0(4) . . ?
O13 C13 O14 124.9(4) . . ?
O14 C13 C14 115.0(3) . . ?
C15 C14 C13 129.3(3) 2_766 . ?
N2 C14 C13 111.5(3) . . ?
N2 C14 C15 119.1(3) . 2_766 ?
C14 C15 C16 129.0(3) 2_766 . ?
N2 C15 C14 119.4(3) . 2_766 ?
N2 C15 C16 111.4(3) . . ?
O15 C16 C15 114.9(3) . . ?
O16 C16 C15 118.9(4) . . ?
O16 C16 O15 126.1(4) . . ?
O17 C17 C18 116.3(4) . . ?
O17 C17 O18 126.9(4) . . ?
O18 C17 C18 116.7(4) . . ?
C19 C18 C17 126.1(4) . . ?
N4 C18 C17 112.5(4) . . ?
N4 C18 C19 121.3(4) . . ?
C18 C19 C24 128.7(4) . . ?
N3 C19 C18 119.1(3) . . ?
N3 C19 C24 112.2(3) . . ?
C21 C20 C23 124.9(3) . . ?
N3 C20 C21 118.7(3) . . ?
N3 C20 C23 116.5(3) . . ?
C20 C21 C22 122.8(3) . . ?
N4 C21 C20 121.7(3) . . ?
N4 C21 C22 115.5(3) . . ?
C21 C22 Gd3 167.4(3) . 1_655 ?
O23 C22 C21 120.7(3) . . ?
O23 C22 O24 124.8(4) . . ?
O23 C22 Gd3 63.2(2) . 1_655 ?
O24 C22 C21 114.3(4) . . ?
O24 C22 Gd3 62.0(2) . 1_655 ?
O21 C23 C20 115.4(3) . . ?
O22 C23 C20 118.4(4) . . ?
O22 C23 O21 126.2(4) . . ?
O20 C24 C19 119.0(4) . . ?
O19 C24 C19 115.6(3) . . ?
O19 C24 O20 125.4(4) . . ?
C14 N2 C15 121.5(3) . . ?
C14 N2 Gd3 117.8(3) . . ?
C15 N2 Gd3 117.1(2) . . ?
C19 N3 Gd3 121.9(3) . . ?
C20 N3 C19 120.7(3) . . ?
C20 N3 Gd3 117.4(3) . . ?
C6 N5 C9 119.8(3) . . ?
C6 N5 Gd1 121.2(3) . . ?
C9 N5 Gd1 118.7(2) . . ?
C8 N6 C7 117.7(3) . . ?
C21 N4 C18 118.4(4) . . ?
C1 O1 Gd1 129.0(2) . . ?
H1WA O1W H1WB 102.2(9) . . ?
Gd2 O1W H1WA 134.6(8) . . ?
Gd2 O1W H1WB 122.6(8) . . ?
C1 O2 Gd2 137.7(3) . . ?
H2WA O2W H2WB 103.6(13) . . ?
Gd2 O2W H2WA 124.7(9) . . ?
Gd2 O2W H2WB 131.7(12) . . ?
C2 N1 C3 121.9(3) . 2_865 ?
C2 N1 Gd1 118.4(2) . . ?
C3 N1 Gd1 117.3(2) 2_865 . ?
H3WA O3W H3WB 102.8(11) . . ?
Gd2 O3W H3WA 120.0(8) . . ?
Gd2 O3W H3WB 133.5(12) . . ?
C4 O3 Gd2 157.7(3) . . ?
H4WA O4W H4WB 104.1(10) . . ?
Gd2 O4W H4WA 121.4(8) . . ?
Gd2 O4W H4WB 123.8(14) . . ?
C4 O4 Gd1 129.5(3) . 2_865 ?
H5WA O5W H5WB 98.8(7) . . ?
Gd4 O5W H5WA 120.1(8) . . ?
Gd4 O5W H5WB 123.2(5) . . ?
C10 O5 Gd1 125.1(3) . . ?
H6WA O6W H6WB 102.9(9) . . ?
Gd4 O6W H6WA 122.5(9) . . ?
Gd4 O6W H6WB 116.7(6) . . ?
H7WA O7W H7WB 100.1(9) . . ?
Gd4 O7W H7WA 135.2(7) . . ?
Gd4 O7W H7WB 117.4(8) . . ?
C5 O7 Gd1 124.4(3) . . ?
H8WA O8W H8WB 102.9(9) . . ?
Gd4 O8W H8WA 103.0(6) . . ?
Gd4 O8W H8WB 120.2(7) . . ?
C5 O8 Gd4 146.2(3) . . ?
H9WA O9W H9WB 103.6(8) . . ?
Gd3 O9W H9WA 131.9(8) . . ?
Gd3 O9W H9WB 124.1(5) . . ?
C12 O9 Gd1 93.4(2) . 1_455 ?
C12 O10 Gd1 90.0(2) . 1_455 ?
C11 O11 Gd1 132.1(3) . 2_775 ?
C13 O13 Gd2 139.3(3) . . ?
C13 O14 Gd3 129.5(3) . . ?
C16 O15 Gd3 130.2(3) . . ?
C16 O16 Gd2 146.6(3) . 2_766 ?
C17 O17 Gd4 138.7(3) . . ?
C24 O20 Gd4 137.8(2) . . ?
H20A O20W H20B 109.4 . . ?
Gd4 O20W H20A 109.3 . . ?
Gd4 O20W H20B 109.3 . . ?
C24 O19 Gd3 127.6(3) . . ?
H21A O21W H21B 105.7(5) . . ?
Gd4 O21W H21A 122.3(4) . . ?
Gd4 O21W H21B 109.6(6) . . ?
C23 O21 Gd3 125.5(3) . . ?
C22 O23 Gd3 90.5(2) . 1_655 ?
C22 O24 Gd3 90.8(2) . 1_655 ?
N5 Gd1 N1 126.89(11) . . ?
O1 Gd1 N5 73.86(11) . . ?
O1 Gd1 N1 62.33(10) . . ?
O1 Gd1 O5 81.40(11) . . ?
O1 Gd1 O7 79.51(10) . . ?
O1 Gd1 O9 79.98(11) . 1_655 ?
O1 Gd1 O10 130.63(11) . 1_655 ?
O4 Gd1 N5 140.63(11) 2_865 . ?
O4 Gd1 O1 124.57(10) 2_865 . ?
O4 Gd1 N1 62.69(10) 2_865 . ?
O4 Gd1 O5 82.69(11) 2_865 . ?
O4 Gd1 O7 146.29(11) 2_865 . ?
O4 Gd1 O9 86.80(11) 2_865 1_655 ?
O4 Gd1 O10 72.71(11) 2_865 1_655 ?
O5 Gd1 N5 64.83(10) . . ?
O5 Gd1 N1 79.72(10) . . ?
O5 Gd1 O7 127.60(10) . . ?
O5 Gd1 O9 148.05(10) . 1_655 ?
O5 Gd1 O10 147.11(10) . 1_655 ?
O7 Gd1 N5 63.08(10) . . ?
O7 Gd1 N1 129.71(10) . . ?
O7 Gd1 O10 73.59(10) . 1_655 ?
O9 Gd1 N5 132.48(11) 1_655 . ?
O9 Gd1 N1 68.67(10) 1_655 . ?
O9 Gd1 O7 73.71(10) 1_655 . ?
O9 Gd1 O10 53.20(10) 1_655 1_655 ?
O10 Gd1 N5 124.78(11) 1_655 . ?
O10 Gd1 N1 106.68(10) 1_655 . ?
O11 Gd1 N5 70.71(11) 2_775 . ?
O11 Gd1 O1 144.26(10) 2_775 . ?
O11 Gd1 N1 141.29(10) 2_775 . ?
O11 Gd1 O4 82.49(10) 2_775 2_865 ?
O11 Gd1 O5 79.55(11) 2_775 . ?
O11 Gd1 O7 88.62(10) 2_775 . ?
O11 Gd1 O9 128.86(11) 2_775 1_655 ?
O11 Gd1 O10 75.93(10) 2_775 1_655 ?
O1W Gd2 O2 77.28(11) . . ?
O1W Gd2 O4W 141.73(11) . . ?
O1W Gd2 O13 79.05(11) . . ?
O2 Gd2 O13 143.53(10) . . ?
O2W Gd2 O1W 98.89(13) . . ?
O2W Gd2 O2 71.27(11) . . ?
O2W Gd2 O3W 146.07(11) . . ?
O2W Gd2 O4W 85.59(13) . . ?
O2W Gd2 O13 140.15(11) . . ?
O2W Gd2 O16 71.24(11) . 2_766 ?
O3W Gd2 O1W 84.89(12) . . ?
O3W Gd2 O2 76.84(11) . . ?
O3W Gd2 O4W 112.14(13) . . ?
O3W Gd2 O13 73.76(10) . . ?
O3 Gd2 O1W 144.07(11) . . ?
O3 Gd2 O2 69.26(10) . . ?
O3 Gd2 O2W 82.77(12) . . ?
O3 Gd2 O3W 75.29(11) . . ?
O3 Gd2 O4W 74.15(11) . . ?
O3 Gd2 O13 121.87(11) . . ?
O3 Gd2 O16 140.90(12) . 2_766 ?
O4W Gd2 O2 138.52(10) . . ?
O4W Gd2 O13 73.87(11) . . ?
O16 Gd2 O1W 70.59(12) 2_766 . ?
O16 Gd2 O2 125.10(11) 2_766 . ?
O16 Gd2 O3W 139.76(11) 2_766 . ?
O16 Gd2 O4W 75.16(12) 2_766 . ?
O16 Gd2 O13 70.65(11) 2_766 . ?
N3 Gd3 N2 128.89(10) . . ?
O9W Gd3 N2 141.86(10) . . ?
O9W Gd3 N3 74.11(10) . . ?
O9W Gd3 O14 149.15(10) . . ?
O9W Gd3 O15 81.74(10) . . ?
O9W Gd3 O19 86.40(11) . . ?
O9W Gd3 O23 73.31(10) . 1_455 ?
O9W Gd3 O24 125.54(10) . 1_455 ?
O14 Gd3 N2 61.20(10) . . ?
O14 Gd3 N3 75.22(10) . . ?
O14 Gd3 O23 130.86(10) . 1_455 ?
O14 Gd3 O24 78.16(10) . 1_455 ?
O15 Gd3 N2 60.85(10) . . ?
O15 Gd3 N3 137.66(11) . . ?
O15 Gd3 O14 120.25(10) . . ?
O15 Gd3 O19 150.13(10) . . ?
O15 Gd3 O23 73.68(11) . 1_455 ?
O15 Gd3 O24 92.11(11) . 1_455 ?
O19 Gd3 N2 129.80(10) . . ?
O19 Gd3 N3 62.69(10) . . ?
O19 Gd3 O14 82.53(10) . . ?
O19 Gd3 O23 76.68(10) . 1_455 ?
O19 Gd3 O24 72.80(11) . 1_455 ?
O21 Gd3 N2 83.49(11) . . ?
O21 Gd3 N3 65.19(10) . . ?
O21 Gd3 O9W 81.13(10) . . ?
O21 Gd3 O14 83.17(10) . . ?
O21 Gd3 O15 77.24(11) . . ?
O21 Gd3 O19 127.86(10) . . ?
O21 Gd3 O23 143.48(10) . 1_455 ?
O21 Gd3 O24 149.99(11) . 1_455 ?
O23 Gd3 N2 100.78(11) 1_455 . ?
O23 Gd3 N3 128.67(10) 1_455 . ?
O24 Gd3 N2 66.98(10) 1_455 . ?
O24 Gd3 N3 130.23(10) 1_455 . ?
O24 Gd3 O23 53.32(10) 1_455 1_455 ?
O5W Gd4 O8W 69.91(10) . . ?
O5W Gd4 O20 135.83(10) . . ?
O6W Gd4 O5W 65.51(11) . . ?
O6W Gd4 O8W 119.88(11) . . ?
O6W Gd4 O20 113.22(9) . . ?
O7W Gd4 O5W 73.43(10) . . ?
O7W Gd4 O6W 70.47(11) . . ?
O7W Gd4 O8W 130.29(11) . . ?
O7W Gd4 O20 65.82(9) . . ?
O8W Gd4 O20 126.84(9) . . ?
O8 Gd4 O5W 85.86(11) . . ?
O8 Gd4 O6W 66.81(11) . . ?
O8 Gd4 O7W 137.13(10) . . ?
O8 Gd4 O8W 71.85(10) . . ?
O8 Gd4 O20 136.35(10) . . ?
O17 Gd4 O5W 84.75(11) . . ?
O17 Gd4 O6W 140.16(12) . . ?
O17 Gd4 O7W 76.16(11) . . ?
O17 Gd4 O8W 68.22(11) . . ?
O17 Gd4 O8 139.81(10) . . ?
O17 Gd4 O20 69.97(9) . . ?
O17 Gd4 O20W 82.95(12) . . ?
O17 Gd4 O21W 134.63(10) . . ?
O20W Gd4 O5W 140.49(11) . . ?
O20W Gd4 O6W 136.82(12) . . ?
O20W Gd4 O7W 138.13(11) . . ?
O20W Gd4 O8W 70.64(11) . . ?
O20W Gd4 O8 79.89(11) . . ?
O20W Gd4 O20 73.05(10) . . ?
O20W Gd4 O21W 74.62(11) . . ?
O21W Gd4 O5W 135.96(10) . . ?
O21W Gd4 O6W 70.55(11) . . ?
O21W Gd4 O7W 94.99(10) . . ?
O21W Gd4 O8W 134.72(10) . . ?
O21W Gd4 O8 74.26(10) . . ?
O21W Gd4 O20 65.97(8) . . ?
H15A O15W H15B 109.8 . . ?
H10A O10W H10B 102.0(9) . . ?
H16A O16W H16B 109.6 . . ?
H13A O13W H13B 129.8 . . ?
H19A O19W H19B 109.5 . . ?
H17A O17W H17B 109.6 . . ?
H18A O18W H18B 109.4 . . ?
H14A O14W H14B 109.4 . . ?
H12A O12W H12B 103.5(9) . . ?
H11A O11W H11B 102.4(9) . . ?

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
O9W H9WA O18 0.986(8) 1.881(7) 2.828(4) 160.2(13) 2_876
O1W H1WA O12W 1.007(7) 1.804(7) 2.809(4) 176.6(14) .
O1W H1WB O16W 0.985(7) 1.713(7) 2.684(5) 168.0(10) .
O2W H2WA O18W 0.984(8) 1.781(11) 2.736(5) 162.7(13) .
O2W H2WB O6 0.987(13) 1.702(8) 2.665(4) 164(2) 2_765
O3W H3WB O15W 0.985(8) 1.733(9) 2.709(5) 170.1(12) 1_655
O4W H4WA O19W 0.981(7) 1.691(9) 2.638(5) 160.7(14) .
O4W H4WB O22 0.986(7) 1.713(8) 2.685(4) 168(3) 2_866
O5W H5WA O10 1.008(7) 1.957(10) 2.809(4) 140.5(8) 2_775
O6W H6WA O11 0.996(7) 1.842(8) 2.834(5) 174.3(13) .
O6W H6WB O18W 0.984(7) 1.684(8) 2.638(5) 162.1(11) 1_565
O8W H8WB O12 0.984(8) 1.905(8) 2.784(5) 147.3(13) 1_655
O20W H20A O10W 0.85 2.14 2.846(5) 139.9 .
O21W H21A O12 0.975(4) 1.933(5) 2.890(4) 166.3(8) .
O15W H15A O9 0.85 1.92 2.758(5) 170.4 .
O15W H15B O17W 0.85 1.90 2.693(5) 153.9 .
O10W H10A O14 0.986(7) 1.855(8) 2.807(4) 161.3(10) .
O10W H10B O12W 1.005(7) 1.890(8) 2.893(5) 175(2) 1_655
O16W H16B O14W 0.85 2.09 2.755(6) 134.7 .
O13W H13A O21W 0.86 1.78 2.626(5) 165.2 .
O19W H19A O18 0.85 1.90 2.744(5) 172.2 1_545
O17W H17A O5 0.85 2.06 2.873(5) 161.8 2_765
O18W H18A O19W 0.85 2.62 2.690(6) 85.5 1_455
O18W H18B O15 0.85 2.09 2.823(5) 144.6 2_766
O14W H14B O15W 0.85 2.04 2.831(6) 153.9 .
O12W H12A O24 0.984(6) 1.900(7) 2.810(4) 152.5(10) 1_455
O12W H12B O11W 0.985(8) 1.729(11) 2.681(5) 161.4(14) 1_455
O11W H11B O21 0.983(7) 1.866(9) 2.818(5) 162.3(17) 2_866

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
C1 C2 C3 C4 -4.0(7) . . . . ?
C1 C2 C3 N1 178.8(4) . . . 2_865 ?
C1 C2 N1 C3 -178.9(4) . . . 2_865 ?
C1 C2 N1 Gd1 19.5(4) . . . . ?
C2 C1 O1 Gd1 17.3(5) . . . . ?
C2 C1 O2 Gd2 82.6(5) . . . . ?
C2 C3 C4 O3 -13.8(7) . . . . ?
C2 C3 C4 O4 167.8(4) . . . . ?
C3 C2 N1 C3 0.4(6) . . . 2_865 ?
C3 C2 N1 Gd1 -161.2(3) . . . . ?
C3 C4 O3 Gd2 57.3(10) . . . . ?
C3 C4 O4 Gd1 0.2(6) . . . 2_865 ?
C5 C6 C7 C11 8.7(6) . . . . ?
C5 C6 C7 N6 -172.0(4) . . . . ?
C5 C6 N5 C9 174.7(3) . . . . ?
C5 C6 N5 Gd1 -11.8(5) . . . . ?
C6 C5 O7 Gd1 -8.2(5) . . . . ?
C6 C5 O8 Gd4 144.7(4) . . . . ?
C6 C7 C11 O11 63.9(5) . . . . ?
C6 C7 C11 O12 -118.3(4) . . . . ?
C6 C7 N6 C8 -2.9(6) . . . . ?
C7 C6 N5 C9 -1.0(6) . . . . ?
C7 C6 N5 Gd1 172.5(3) . . . . ?
C7 C11 O11 Gd1 82.8(4) . . . 2_775 ?
C8 C9 C10 O5 -177.1(4) . . . . ?
C8 C9 C10 O6 5.1(6) . . . . ?
C8 C9 N5 C6 -1.1(6) . . . . ?
C8 C9 N5 Gd1 -174.8(3) . . . . ?
C8 C12 O9 Gd1 169.1(3) . . . 1_455 ?
C8 C12 O10 Gd1 -169.3(3) . . . 1_455 ?
C9 C8 C12 O9 80.1(5) . . . . ?
C9 C8 C12 O10 -104.0(4) . . . . ?
C9 C8 N6 C7 0.8(6) . . . . ?
C9 C10 O5 Gd1 -11.9(5) . . . . ?
C10 C9 N5 C6 177.0(4) . . . . ?
C10 C9 N5 Gd1 3.3(4) . . . . ?
C11 C7 N6 C8 176.4(3) . . . . ?
C12 C8 C9 C10 8.3(6) . . . . ?
C12 C8 C9 N5 -173.8(4) . . . . ?
C12 C8 N6 C7 176.3(3) . . . . ?
C13 C14 N2 C15 -176.6(3) . . . . ?
C13 C14 N2 Gd3 25.3(4) . . . . ?
C14 C13 O13 Gd2 78.2(5) . . . . ?
C14 C13 O14 Gd3 4.4(5) . . . . ?
C14 C15 C16 O15 -164.9(4) 2_766 . . . ?
C14 C15 C16 O16 18.9(6) 2_766 . . . ?
C14 C15 N2 C14 0.0(6) 2_766 . . . ?
C14 C15 N2 Gd3 158.2(3) 2_766 . . . ?
C15 C14 N2 C15 0.0(6) 2_766 . . . ?
C15 C14 N2 Gd3 -158.1(3) 2_766 . . . ?
C15 C16 O15 Gd3 -3.6(5) . . . . ?
C15 C16 O16 Gd2 -76.9(6) . . . 2_766 ?
C16 C15 N2 C14 175.1(3) . . . . ?
C16 C15 N2 Gd3 -26.7(4) . . . . ?
C17 C18 C19 C24 -5.9(7) . . . . ?
C17 C18 C19 N3 174.8(4) . . . . ?
C17 C18 N4 C21 -173.2(3) . . . . ?
C18 C17 O17 Gd4 90.8(5) . . . . ?
C18 C19 C24 O20 0.2(6) . . . . ?
C18 C19 C24 O19 -178.8(4) . . . . ?
C18 C19 N3 C20 -0.7(5) . . . . ?
C18 C19 N3 Gd3 178.5(3) . . . . ?
C19 C18 N4 C21 3.1(6) . . . . ?
C19 C24 O20 Gd4 69.5(5) . . . . ?
C19 C24 O19 Gd3 0.1(5) . . . . ?
C20 C21 C22 O23 -93.5(5) . . . . ?
C20 C21 C22 O24 91.8(5) . . . . ?
C20 C21 C22 Gd3 161.8(11) . . . 1_655 ?
C20 C21 N4 C18 -3.5(6) . . . . ?
C20 C23 O21 Gd3 0.1(5) . . . . ?
C21 C20 C23 O21 179.6(4) . . . . ?
C21 C20 C23 O22 -1.2(6) . . . . ?
C21 C20 N3 C19 0.4(5) . . . . ?
C21 C20 N3 Gd3 -178.8(3) . . . . ?
C21 C22 O23 Gd3 -166.4(3) . . . 1_655 ?
C21 C22 O24 Gd3 166.6(3) . . . 1_655 ?
C22 C21 N4 C18 175.8(3) . . . . ?
C23 C20 C21 C22 1.2(6) . . . . ?
C23 C20 C21 N4 -179.5(4) . . . . ?
C23 C20 N3 C19 -178.4(3) . . . . ?
C23 C20 N3 Gd3 2.4(4) . . . . ?
C24 C19 N3 C20 179.8(3) . . . . ?
C24 C19 N3 Gd3 -1.0(4) . . . . ?
N2 C15 C16 O15 20.7(5) . . . . ?
N2 C15 C16 O16 -155.5(4) . . . . ?
N3 C19 C24 O20 179.6(3) . . . . ?
N3 C19 C24 O19 0.6(5) . . . . ?
N3 C20 C21 C22 -177.5(3) . . . . ?
N3 C20 C21 N4 1.8(6) . . . . ?
N3 C20 C23 O21 -1.7(5) . . . . ?
N3 C20 C23 O22 177.6(4) . . . . ?
N5 C6 C7 C11 -176.2(4) . . . . ?
N5 C6 C7 N6 3.1(6) . . . . ?
N5 C9 C10 O5 4.9(5) . . . . ?
N5 C9 C10 O6 -172.9(4) . . . . ?
N6 C7 C11 O11 -115.4(4) . . . . ?
N6 C7 C11 O12 62.4(5) . . . . ?
N6 C8 C9 C10 -176.6(4) . . . . ?
N6 C8 C9 N5 1.3(6) . . . . ?
N6 C8 C12 O9 -95.4(4) . . . . ?
N6 C8 C12 O10 80.5(4) . . . . ?
N4 C18 C19 C24 178.3(4) . . . . ?
N4 C18 C19 N3 -1.1(6) . . . . ?
N4 C21 C22 O23 87.2(5) . . . . ?
N4 C21 C22 O24 -87.4(4) . . . . ?
N4 C21 C22 Gd3 -17.5(15) . . . 1_655 ?
O1 C1 C2 C3 157.6(4) . . . . ?
O1 C1 C2 N1 -23.1(5) . . . . ?
O1 C1 O2 Gd2 -99.8(5) . . . . ?
O2 C1 C2 C3 -24.5(6) . . . . ?
O2 C1 C2 N1 154.7(4) . . . . ?
O2 C1 O1 Gd1 -160.4(3) . . . . ?
N1 C2 C3 C4 176.8(4) . . . . ?
N1 C2 C3 N1 -0.4(6) . . . 2_865 ?
N1 C3 C4 O3 163.6(4) 2_865 . . . ?
N1 C3 C4 O4 -14.8(5) 2_865 . . . ?
O3 C4 O4 Gd1 -178.1(3) . . . 2_865 ?
O4 C4 O3 Gd2 -124.5(7) . . . . ?
O6 C10 O5 Gd1 165.7(3) . . . . ?
O7 C5 C6 C7 -171.9(4) . . . . ?
O7 C5 C6 N5 12.8(5) . . . . ?
O7 C5 O8 Gd4 -34.1(8) . . . . ?
O8 C5 C6 C7 9.1(6) . . . . ?
O8 C5 C6 N5 -166.2(4) . . . . ?
O8 C5 O7 Gd1 170.7(3) . . . . ?
O9 C12 O10 Gd1 6.5(4) . . . 1_455 ?
O10 C12 O9 Gd1 -6.7(4) . . . 1_455 ?
O12 C11 O11 Gd1 -94.8(5) . . . 2_775 ?
O13 C13 C14 C15 -19.8(6) . . . 2_766 ?
O13 C13 C14 N2 156.4(4) . . . . ?
O13 C13 O14 Gd3 -171.9(3) . . . . ?
O14 C13 C14 C15 163.8(4) . . . 2_766 ?
O14 C13 C14 N2 -20.0(5) . . . . ?
O14 C13 O13 Gd2 -105.8(5) . . . . ?
O15 C16 O16 Gd2 107.3(6) . . . 2_766 ?
O16 C16 O15 Gd3 172.3(3) . . . . ?
O17 C17 C18 C19 -52.9(6) . . . . ?
O17 C17 C18 N4 123.3(4) . . . . ?
O18 C17 C18 C19 131.5(4) . . . . ?
O18 C17 C18 N4 -52.3(5) . . . . ?
O18 C17 O17 Gd4 -94.1(6) . . . . ?
O20 C24 O19 Gd3 -178.9(3) . . . . ?
O19 C24 O20 Gd4 -111.6(4) . . . . ?
O22 C23 O21 Gd3 -179.1(3) . . . . ?
O23 C22 O24 Gd3 -7.8(4) . . . 1_655 ?
O24 C22 O23 Gd3 7.7(4) . . . 1_655 ?


_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a loop with paratone oil'
_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_b420
_database_code_depnum_ccdc_archive 'CCDC 1035325'
_audit_update_record             
;
2015-04-30 deposited with the CCDC.
2015-05-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_b420                
;
PROBLEM: Check Calcd Residual Density  1.07A From    O21W       3.70 eA-3  
RESPONSE: The crystals were very thin needles and were multi-component twins.
Thus the diffraction was very poor. The larger than expected residual densities 
are close to metal atom locations and is caused by poorly defined diffraction and 
unaccounted twinning.  However, this crystal structure is isostructural 
with C24 H22 N6 O35 Gd4, 10(H2 O). The Gd4 compound grew as good quality
crystals and accurate locations for all the atoms were obtained and the 
compare well with this Tb-structure.
;
_vrf_PLAT973_b420                
;
PROBLEM: Check Calcd Positive Residual Density on     Tb2       3.04 eA-3  
RESPONSE: The crystals were very thin needles and were multi-component twins.
Thus the diffraction was very poor. The larger than expected residual densities 
are close to metal atom locations and is caused by poorly defined diffraction and 
unaccounted twinning.  However, this crystal structure is isostructural 
with C24 H22 N6 O35 Gd4, 10(H2 O). The Gd4 compound grew as good quality
crystals and accurate locations for all the atoms were obtained and the 
compare well with this Tb-structure.
;

_audit_creation_date             2014-11-04
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.11.03 svn.r3071 for OlexSys, GUI svn.r4932)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H22 N6 O35 Tb4, 10(H2 O)'
_chemical_formula_sum            'C24 H42 N6 O45 Tb4'
_chemical_formula_weight         1770.31
_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'
Tb Tb -0.1723 4.1537 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5627(15)
_cell_length_b                   14.078(3)
_cell_length_c                   20.297(4)
_cell_angle_alpha                88.568(3)
_cell_angle_beta                 86.325(4)
_cell_angle_gamma                81.382(3)
_cell_volume                     2413.9(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2805
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      30.395
_cell_measurement_theta_min      2.410
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.083
_exptl_absorpt_coefficient_mu    5.923
_exptl_absorpt_correction_T_max  0.746039
_exptl_absorpt_correction_T_min  0.458887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0676 before and 0.0360 after correction.
 The Ratio of minimum to maximum transmission not present.
 The λ/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.0819 before and 0.0395 after correction.
 The Ratio of minimum to maximum transmission is 0.62.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 19279 reflections, Rint = 0.0404
 (4727 with I > 3sig(I), Rint = 0.0329)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.436
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.833
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.032
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1810
_diffrn_reflns_av_unetI/netI     1.0164
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19021
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         1.463
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30
_diffrn_source_voltage           45
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3676
_reflns_number_total             10146
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       'APEX2 v2013.2-4 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.32B (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         4.694
_refine_diff_density_min         -4.535
_refine_diff_density_rms         0.606
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         10146
_refine_ls_number_restraints     874
_refine_ls_R_factor_all          0.2457
_refine_ls_R_factor_gt           0.1347
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1177P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2557
_refine_ls_wR_factor_ref         0.2983
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O6_$2-H2WB
 1.7 with sigma of 0.01
 O16W-H1WB
 1.7 with sigma of 0.02
 O6_$5-H5WB
 1.9 with sigma of 0.02
 O18W-H6WB
 1.685 with sigma of 0.02
 O11_$6-H6WA
 1.8 with sigma of 0.02
 O23_$8-H7WB
 1.9 with sigma of 0.02
 O10W_$1-H3WA
 1.7 with sigma of 0.02
 H5WA-O10_$5
 1.9 with sigma of 0.02
 H5WB-O6_$5
 1.9 with sigma of 0.02
 H5WB-O5W
 0.995 with sigma of 0.005
 O6_$5-H5WB
 2.1 with sigma of 0.02
 O21W-H21B = O21W-H21A
 0.985 with sigma of 0.005
 H21B-H21A
 1.555 with sigma of 0.005
 O20_$9-H9WB
 1.923 with sigma of 0.003
 O18_$8-H9WA
 1.85 with sigma of 0.02
 H1WA-O12W_$4
 1.7 with sigma of 0.02
 O14_$6-H10A = O12W_$4-H10B
 1.8 with sigma of 0.02
 O12W_$4-H10B = O14_$6-H10A
 1.9 with sigma of 0.02
 O9W-H9WB = O9W-H9WA = O10W-H10A = O10W-H10B
 0.985 with sigma of 0.005
 H9WB-H9WA = H10A-H10B
 1.548 with sigma of 0.01
 O5W-H5WB = O5W-H5WA = O6W-H6WB = O6W-H6WA = O7W-H7WA = O7W-H7WB = O8W-H8WA =
 O8W-H8WB
 0.975 with sigma of 0.005
 O12-H8WB = H8WA-O7_$6
 1.9 with sigma of 0.02
 O22_$3-H4WB = O19W_$4-H4WA
 1.7 with sigma of 0.02
 O4W_$7-H7WA
 1.9 with sigma of 0.02
 O1W-H1WA = O1W-H1WB = O2W-H2WA = O3W-H3WB = O3W-H3WA = O4W-H4WB = O4W-H4WA
 0.975 with sigma of 0.004
 H1WB-H1WA = H2WA-H2WB = H3WB-H3WA = H4WB-H4WA = H5WB-H5WA = H6WB-H6WA = H7WB-
 H7WA = H8WA-H8WB
 1.548 with sigma of 0.007
3. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(N3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C11) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O8) \\sim
Ueq, Uanis(C7) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(N6)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O12) \\sim Ueq,
Uanis(C8) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(O5)
\\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O10) \\sim Ueq: with
sigma of 0.002 and sigma for terminal atoms of 0.002
Uanis(C15) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(O13)
\\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C16) \\sim Ueq,
Uanis(O15) \\sim Ueq, Uanis(O16) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(O21) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(O17)
\\sim Ueq, Uanis(O18) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(N4) \\sim Ueq,
Uanis(C24) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(O20)
\\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C22) \\sim Ueq,
Uanis(C23) \\sim Ueq, Uanis(O23) \\sim Ueq, Uanis(O24) \\sim Ueq, Uanis(O22)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2) \\sim
Ueq, Uanis(C3) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(O3)
\\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.005
Uanis(O1W) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(O1W) \\sim Ueq, Uanis(O8W) \\sim Ueq, Uanis(O21W) \\sim Ueq, Uanis(O2W)
\\sim Ueq, Uanis(O3W) \\sim Ueq, Uanis(O19W) \\sim Ueq, Uanis(O7W) \\sim Ueq,
Uanis(O18W) \\sim Ueq, Uanis(O11W) \\sim Ueq, Uanis(O12W) \\sim Ueq, Uanis(O9W)
\\sim Ueq, Uanis(O4W) \\sim Ueq, Uanis(O17W) \\sim Ueq, Uanis(O15W) \\sim Ueq,
Uanis(O20W) \\sim Ueq, Uanis(O10W) \\sim Ueq, Uanis(O13W) \\sim Ueq,
Uanis(O14W) \\sim Ueq, Uanis(O16W) \\sim Ueq, Uanis(O5W) \\sim Ueq, Uanis(O6W)
\\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(C20) = Uanis(C23)
4. Rigid body (RIGU) restrains
 O3, C4, O4, C3
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O6, O5, C10, C9
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C9, N5, C8, C12, N6, C7, C6
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C8, C12, O9, O10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O9, C12, O10, C8
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C7, C11, O12
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N2, C13, C14, O13, O14, C15, C16, O15, O16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O2, C1, C2, O1, C3, N1, C4, O3, O4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N2, C13, C14, O13, O14, C15, C16, O15, O16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C7, C5, C6, O7, O8, N5, C11, N6, C9, O11, O12, C8, C10, C12, O5, O6, O9, O10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O21, C23, C20, N3, C19, C18, N4, C21
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O19, C17, C18, O17, O18, C19, N4, C24, N3, C21, O20, C20, C22, C23, O23, O24,
 O22, O21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O1W, Tb2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 Tb2, O4W
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5.a Free rotating group:
 O15W(H15A,H15B), O16W(H16A,H16B), O19W(H19A,H19B), O17W(H17A,H17B), O18W(H18A,
 H18B), O14W(H14W)
5.b Rotating group:
 O20W(H20A,H20B), O21W(H21A,H21B)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb Uani 1.27365(10) 0.76272(6) -0.01904(4) 1.000 0.0094(3) d . . .
Tb2 Tb Uani 1.23516(11) 0.48561(6) 0.24797(5) 1.000 0.0131(3) d U . .
Tb3 Tb Uani 0.11784(10) 0.76033(6) 0.51433(4) 1.000 0.0100(3) d . . .
Tb4 Tb Uani 0.21131(11) 1.02985(7) 0.24113(5) 1.000 0.0181(3) d . . .
O1 O Uani 1.2127(12) 0.6751(8) 0.0792(6) 1.000 0.0087(10) d U . .
O1W O Uani 1.0180(5) 0.6144(3) 0.2640(2) 1.000 0.020(2) d DU . .
O2 O Uani 1.1900(13) 0.5422(8) 0.1358(6) 1.000 0.0087(8) d U . .
O2W O Uani 1.1058(5) 0.3738(7) 0.1967(5) 1.000 0.030(3) d DU . .
O3 O Uani 1.4401(14) 0.4175(8) 0.1752(6) 1.000 0.0140(10) d U . .
O3W O Uani 1.4023(5) 0.6017(3) 0.23428(19) 1.000 0.025(3) d DU . .
O4 O Uani 1.5895(13) 0.3113(8) 0.1140(6) 1.000 0.0108(10) d U . .
O4W O Uani 1.3632(5) 0.3452(5) 0.30550(16) 1.000 0.047(3) d DU . .
O5 O Uani 1.0642(13) 0.6884(8) -0.0567(6) 1.000 0.0154(8) d U . .
O5W O Uani 0.3417(5) 1.1520(3) 0.1720(2) 1.000 0.031(3) d DU . .
O6 O Uani 0.8079(12) 0.6998(6) -0.0799(3) 1.000 0.0182(7) d DU . .
O6W O Uani 0.0233(6) 1.1622(5) 0.1925(2) 1.000 0.030(3) d DU . .
O7 O Uani 1.2552(12) 0.8911(8) 0.0647(5) 1.000 0.0113(7) d DU . .
O7W O Uani 0.1990(7) 1.1754(3) 0.3102(2) 1.000 0.018(3) d DU . .
O8 O Uani 1.1114(13) 0.9897(8) 0.1364(6) 1.000 0.0136(7) d U . .
O8W O Uani 0.4340(5) 0.9470(4) 0.1698(2) 1.000 0.022(3) d DU . .
O9 O Uani 0.5256(13) 0.7466(8) 0.0292(6) 1.000 0.0123(7) d U . .
O9W O Uani 0.1446(4) 0.8831(4) 0.5906(3) 1.000 0.021(3) d DU . .
O10 O Uani 0.5000(13) 0.8557(8) -0.0507(5) 1.000 0.0119(7) d DU . .
O11 O Uani 0.8287(12) 1.1193(8) 0.0947(5) 1.000 0.0119(7) d DU . .
O12 O Uani 0.6984(11) 1.0365(8) 0.1743(6) 1.000 0.0144(7) d DU . .
O13 O Uani 1.2739(13) 0.5362(8) 0.3557(6) 1.000 0.0158(9) d U . .
O14 O Uani 1.2240(11) 0.6641(8) 0.4177(5) 1.000 0.0140(10) d DU . .
O15 O Uani 1.0281(13) 0.6816(8) 0.6137(6) 1.000 0.0097(10) d U . .
O16 O Uani 0.9553(13) 0.5623(8) 0.6752(6) 1.000 0.0143(12) d U . .
O17 O Uani 0.4573(15) 1.0075(9) 0.2913(7) 1.000 0.0216(10) d U . .
O18 O Uani 0.5598(11) 1.0918(9) 0.3667(6) 1.000 0.0192(9) d DU . .
O19 O Uani 0.0769(13) 0.8857(8) 0.4325(6) 1.000 0.0126(9) d U . .
O20 O Uani 0.1486(4) 0.9997(4) 0.3633(4) 1.000 0.0136(9) d DU . .
O20W O Uani 0.2184(14) 0.8613(9) 0.2567(7) 1.000 0.025(3) d U . .
O21 O Uani 0.3649(13) 0.6933(8) 0.5571(6) 1.000 0.0159(12) d U . .
O21W O Uani -0.0564(16) 1.0068(10) 0.2623(7) 1.000 0.035(3) d DU . .
O22 O Uani 0.6205(13) 0.6827(8) 0.5668(5) 1.000 0.0147(10) d DU . .
O23 O Uani 0.8458(14) 0.8422(9) 0.5458(5) 1.000 0.0188(9) d DU . .
O24 O Uani 0.8731(13) 0.7403(8) 0.4592(6) 1.000 0.0157(9) d U . .
N1 N Uani 1.4004(16) 0.5856(10) -0.0120(7) 1.000 0.0097(12) d U . .
N2 N Uani 1.0721(16) 0.5743(10) 0.5083(7) 1.000 0.0107(8) d U . .
N3 N Uani 0.3568(16) 0.8329(10) 0.4723(7) 1.000 0.0114(6) d U . .
N4 N Uani 0.6228(17) 0.9157(10) 0.4311(8) 1.000 0.0161(6) d U . .
N5 N Uani 0.9996(16) 0.8360(10) 0.0229(8) 1.000 0.0132(6) d U . .
N6 N Uani 0.6946(16) 0.9241(10) 0.0565(7) 1.000 0.0119(5) d U . .
C1 C Uani 1.2521(19) 0.5866(12) 0.0915(9) 1.000 0.0094(6) d U . .
C2 C Uani 1.390(2) 0.5374(12) 0.0464(9) 1.000 0.0116(6) d U . .
C3 C Uani 1.4921(19) 0.4539(12) 0.0608(9) 1.000 0.0093(7) d U . .
C4 C Uani 1.507(2) 0.3886(12) 0.1216(9) 1.000 0.0107(7) d U . .
C5 C Uani 1.130(2) 0.9327(12) 0.0909(9) 1.000 0.0122(5) d U . .
C6 C Uani 0.976(2) 0.9124(12) 0.0629(9) 1.000 0.0126(5) d U . .
C7 C Uani 0.822(2) 0.9547(12) 0.0760(9) 1.000 0.0120(5) d U . .
C8 C Uani 0.721(2) 0.8492(12) 0.0163(9) 1.000 0.0133(5) d U . .
C9 C Uani 0.865(2) 0.8025(13) -0.0031(9) 1.000 0.0137(5) d U . .
C10 C Uani 0.921(2) 0.7191(13) -0.0480(10) 1.000 0.0152(6) d U . .
O10W O Uani 0.4514(5) 0.7269(5) 0.3261(3) 1.000 0.034(3) d DU . .
C11 C Uani 0.779(2) 1.0443(12) 0.1203(9) 1.000 0.0129(5) d U . .
C12 C Uani 0.574(2) 0.8138(12) -0.0027(9) 1.000 0.0130(5) d U . .
C13 C Uani 1.204(2) 0.5812(13) 0.4019(9) 1.000 0.0139(7) d U . .
C14 C Uani 1.088(2) 0.5383(12) 0.4530(9) 1.000 0.0111(7) d U . .
C15 C Uani 0.9801(19) 0.5477(12) 0.5580(9) 1.000 0.0097(8) d U . .
C16 C Uani 0.9860(19) 0.6016(12) 0.6223(9) 1.000 0.0093(7) d U . .
C17 C Uani 0.491(2) 1.0231(13) 0.3533(10) 1.000 0.0169(6) d U . .
C18 C Uani 0.478(2) 0.9440(13) 0.4065(10) 1.000 0.0159(6) d U . .
C19 C Uani 0.346(2) 0.9022(12) 0.4272(9) 1.000 0.0124(6) d U . .
C20 C Uani 0.498(2) 0.8001(12) 0.4949(9) 1.000 0.0122(5) d U . .
C21 C Uani 0.626(2) 0.8395(13) 0.4747(10) 1.000 0.0144(6) d U . .
C22 C Uani 0.788(2) 0.8068(13) 0.4976(10) 1.000 0.0156(6) d U . .
C23 C Uani 0.497(2) 0.7170(12) 0.5439(9) 1.000 0.0122(5) d U . .
C24 C Uani 0.177(2) 0.9332(12) 0.4023(9) 1.000 0.0126(6) d U . .
O11W O Uani -0.3822(19) 1.4910(11) 0.3872(9) 1.000 0.055(3) d U . .
O12W O Uani -0.2338(9) 1.6472(8) 0.3567(5) 1.000 0.021(3) d DU . .
O13W O Uani 0.8873(19) 0.8387(12) 0.3180(9) 1.000 0.054(3) d U . .
O14W O Uani 0.7093(17) 0.7929(11) 0.2103(8) 1.000 0.045(3) d U . .
O15W O Uani 0.6229(14) 0.6356(10) 0.1395(7) 1.000 0.025(3) d U . .
O16W O Uani 1.0338(17) 0.7655(9) 0.1840(6) 1.000 0.042(3) d DU . .
O17W O Uani 0.877(2) 0.5079(12) 0.0924(9) 1.000 0.064(3) d U . .
O18W O Uani -0.1488(18) 1.3001(9) 0.2613(8) 1.000 0.060(3) d DU . .
O19W O Uani 0.5981(14) 1.2166(8) 0.2587(7) 1.000 0.035(3) d DU . .
H3WA H Uiso 1.4202(12) 0.6481(3) 0.2668(2) 1.000 0.03 d D . .
H9WA H Uiso 0.2344(5) 0.9074(7) 0.6091(5) 1.000 0.0320 d RD . .
H9WB H Uiso 0.0514(3) 0.9271(4) 0.6083(4) 1.000 0.0320 d RD . .
H1WA H Uiso 0.9301(5) 0.6253(8) 0.2975(2) 1.000 0.0300 d RD . .
H1WB H Uiso 1.0219(13) 0.6770(3) 0.2429(3) 1.000 0.0300 d RD . .
H2WA H Uiso 1.0015(4) 0.3615(9) 0.2138(3) 1.000 0.0450 d RD . .
H2WB H Uiso 1.1167(12) 0.3538(15) 0.1516(3) 1.000 0.0450 d RD . .
H3WB H Uiso 1.4959(5) 0.5957(10) 0.2038(2) 1.000 0.0370 d RD . .
H4WA H Uiso 1.4544(6) 0.3088(6) 0.2817(3) 1.000 0.0700 d RD . .
H4WB H Uiso 1.3926(12) 0.3459(12) 0.35109(16) 1.000 0.0700 d RD . .
H5WA H Uiso 0.4293(6) 1.1261(6) 0.1413(3) 1.000 0.0470 d RD . .
H5WB H Uiso 0.2812(6) 1.2038(3) 0.1463(3) 1.000 0.0470 d RD . .
H6WA H Uiso -0.0504(7) 1.1521(7) 0.1594(2) 1.000 0.0450 d RD . .
H6WB H Uiso -0.0404(11) 1.2024(5) 0.2257(2) 1.000 0.0450 d RD . .
H7WA H Uiso 0.2540(8) 1.2318(3) 0.3069(5) 1.000 0.0270 d RD . .
H7WB H Uiso 0.1797(15) 1.1651(7) 0.3577(2) 1.000 0.0270 d RD . .
H8WA H Uiso 0.3774(6) 0.9356(6) 0.1312(2) 1.000 0.0330 d RD . .
H8WB H Uiso 0.5130(5) 0.9865(4) 0.1535(5) 1.000 0.0330 d RD . .
H20A H Uiso 0.28510 0.84150 0.28510 1.000 0.0380 d GR . .
H20B H Uiso 0.24660 0.83370 0.22030 1.000 0.0380 d GR . .
H21A H Uiso -0.14760 1.01580 0.24700 1.000 0.0520 d GRD . .
H21B H Uiso -0.06310 1.02630 0.30180 1.000 0.0520 d GRD . .
H10A H Uiso 0.3835(6) 0.7010(7) 0.3609(3) 1.000 0.0510 d RD . .
H10B H Uiso 0.5596(5) 0.7004(12) 0.3379(7) 1.000 0.0510 d RD . .
H14W H Uiso 0.63960 0.76180 0.19720 1.000 0.0670 d G . .
H15A H Uiso 0.63290 0.68960 0.12160 1.000 0.0380 d G . .
H15B H Uiso 0.70420 0.59500 0.12940 1.000 0.0380 d G . .
H16A H Uiso 1.09820 0.74380 0.15280 1.000 0.0620 d G . .
H16B H Uiso 0.94200 0.75330 0.17700 1.000 0.0620 d G . .
H17A H Uiso 0.84150 0.47560 0.12400 1.000 0.0960 d G . .
H17B H Uiso 0.97700 0.49170 0.08710 1.000 0.0960 d G . .
H18A H Uiso -0.19800 1.34690 0.24000 1.000 0.0900 d G . .
H18B H Uiso -0.18270 1.30210 0.30150 1.000 0.0900 d G . .
H19A H Uiso 0.57740 1.18000 0.29090 1.000 0.0520 d G . .
H19B H Uiso 0.57370 1.19380 0.22310 1.000 0.0520 d G . .



_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.389(12) . . yes
Tb1 O5 2.382(11) . . yes
Tb1 O7 2.493(11) . . yes
Tb1 N1 2.570(14) . . yes
Tb1 N5 2.522(14) . . yes
Tb1 O9 2.404(11) . 1_655 yes
Tb1 O10 2.538(11) . 1_655 yes
Tb1 O11 2.344(11) . 2_775 yes
Tb1 O4 2.370(12) . 2_865 yes
Tb2 O1W 2.407(4) . . yes
Tb2 O2 2.429(12) . . yes
Tb2 O2W 2.354(8) . . yes
Tb2 O3 2.327(12) . . yes
Tb2 O3W 2.329(4) . . yes
Tb2 O4W 2.423(6) . . yes
Tb2 O13 2.375(12) . . yes
Tb2 O16 2.345(12) . 2_766 yes
Tb3 O9W 2.395(6) . . yes
Tb3 O19 2.396(12) . . yes
Tb3 O21 2.391(11) . . yes
Tb3 N3 2.513(14) . . yes
Tb3 O14 2.458(10) . 1_455 yes
Tb3 O15 2.415(12) . 1_455 yes
Tb3 O23 2.491(12) . 1_455 yes
Tb3 O24 2.493(11) . 1_455 yes
Tb3 N2 2.712(14) . 1_455 yes
Tb4 O5W 2.535(4) . . yes
Tb4 O6W 2.500(6) . . yes
Tb4 O7W 2.497(4) . . yes
Tb4 O8W 2.481(5) . . yes
Tb4 O17 2.373(13) . . yes
Tb4 O20 2.542(8) . . yes
Tb4 O20W 2.378(13) . . yes
Tb4 O21W 2.374(14) . . yes
Tb4 O8 2.451(12) . 1_455 yes
O1 C1 1.26(2) . . yes
O2 C1 1.22(2) . . yes
O3 C4 1.25(2) . . yes
O4 C4 1.21(2) . . yes
O5 C10 1.24(2) . . yes
O6 C10 1.27(2) . . yes
O7 C5 1.24(2) . . yes
O8 C5 1.23(2) . . yes
O9 C12 1.24(2) . . yes
O10 C12 1.28(2) . . yes
O11 C11 1.28(2) . . yes
O12 C11 1.27(2) . . yes
O13 C13 1.22(2) . . yes
O14 C13 1.26(2) . . yes
O15 C16 1.24(2) . . yes
O16 C16 1.23(2) . . yes
O17 C17 1.34(2) . . yes
O18 C17 1.25(2) . . yes
O19 C24 1.28(2) . . yes
O20 C24 1.217(19) . . yes
O21 C23 1.24(2) . . yes
O22 C23 1.21(2) . . yes
O23 C22 1.27(2) . . yes
O24 C22 1.33(2) . . yes
N1 C2 1.36(2) . . yes
N1 C3 1.38(2) . 2_865 yes
O1W H1WB 0.974(6) . . no
O1W H1WA 0.979(6) . . no
N2 C15 1.32(2) . . yes
N2 C14 1.23(2) . . yes
O2W H2WB 0.959(13) . . no
O2W H2WA 0.976(7) . . no
N3 C20 1.33(2) . . yes
N3 C19 1.32(2) . . yes
O3W H3WB 0.975(6) . . no
O3W H3WA 0.975(6) . . no
N4 C21 1.37(2) . . yes
N4 C18 1.37(2) . . yes
O4W H4WA 0.975(8) . . no
O4W H4WB 0.975(6) . . no
N5 C9 1.44(2) . . yes
N5 C6 1.35(2) . . yes
O5W H5WB 0.987(6) . . no
O5W H5WA 0.976(7) . . no
N6 C8 1.33(2) . . yes
N6 C7 1.32(2) . . yes
O6W H6WB 0.975(8) . . no
O6W H6WA 0.978(7) . . no
O7W H7WA 0.981(7) . . no
O7W H7WB 0.979(6) . . no
O8W H8WB 0.975(7) . . no
O8W H8WA 0.976(6) . . no
O9W H9WB 0.988(7) . . no
O9W H9WA 0.986(8) . . no
O20W H20A 0.8500 . . no
O20W H20B 0.8500 . . no
O21W H21B 0.8500 . . no
O21W H21A 0.8500 . . no
C1 C2 1.54(2) . . no
C2 C3 1.39(2) . . no
C3 C4 1.52(3) . . no
C5 C6 1.54(2) . . no
C6 C7 1.38(2) . . no
C7 C11 1.55(2) . . no
C8 C12 1.50(2) . . no
C8 C9 1.35(2) . . no
C9 C10 1.51(3) . . no
C13 C14 1.56(3) . . no
C14 C15 1.45(2) . 2_766 no
C15 C16 1.53(3) . . no
C17 C18 1.54(3) . . no
C18 C19 1.39(2) . . no
C19 C24 1.56(2) . . no
C20 C21 1.34(2) . . no
C20 C23 1.52(2) . . no
C21 C22 1.49(3) . . no
O10W H10A 0.984(9) . . no
O10W H10B 0.988(10) . . no
O14W H14W 0.8500 . . no
O15W H15A 0.8500 . . no
O15W H15B 0.8500 . . no
O16W H16A 0.8400 . . no
O16W H16B 0.8500 . . no
O17W H17A 0.8400 . . no
O17W H17B 0.8500 . . no
O18W H18A 0.8500 . . no
O18W H18B 0.8500 . . no
O19W H19A 0.8500 . . no
O19W H19B 0.8500 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O5 81.1(4) . . . yes
O1 Tb1 O7 79.5(4) . . . yes
O1 Tb1 N1 62.9(4) . . . yes
O1 Tb1 N5 73.6(4) . . . yes
O1 Tb1 O9 80.7(4) . . 1_655 yes
O1 Tb1 O10 131.5(4) . . 1_655 yes
O1 Tb1 O11 144.4(4) . . 2_775 yes
O1 Tb1 O4 123.0(4) . . 2_865 yes
O5 Tb1 O7 127.7(4) . . . yes
O5 Tb1 N1 80.3(4) . . . yes
O5 Tb1 N5 64.9(4) . . . yes
O5 Tb1 O9 148.8(4) . . 1_655 yes
O5 Tb1 O10 146.5(4) . . 1_655 yes
O5 Tb1 O11 80.4(4) . . 2_775 yes
O4 Tb1 O5 81.9(4) 2_865 . . yes
O7 Tb1 N1 129.4(4) . . . yes
O7 Tb1 N5 63.1(4) . . . yes
O7 Tb1 O9 72.9(4) . . 1_655 yes
O7 Tb1 O10 74.4(3) . . 1_655 yes
O7 Tb1 O11 88.3(4) . . 2_775 yes
O4 Tb1 O7 147.6(4) 2_865 . . yes
N1 Tb1 N5 127.7(4) . . . yes
O9 Tb1 N1 68.8(4) 1_655 . . yes
O10 Tb1 N1 105.5(4) 1_655 . . yes
O11 Tb1 N1 141.7(4) 2_775 . . yes
O4 Tb1 N1 60.7(4) 2_865 . . yes
O9 Tb1 N5 132.1(5) 1_655 . . yes
O10 Tb1 N5 125.2(4) 1_655 . . yes
O11 Tb1 N5 71.0(4) 2_775 . . yes
O4 Tb1 N5 140.9(5) 2_865 . . yes
O9 Tb1 O10 52.9(4) 1_655 . 1_655 yes
O9 Tb1 O11 127.4(4) 1_655 . 2_775 yes
O4 Tb1 O9 87.1(4) 2_865 . 1_655 yes
O10 Tb1 O11 75.0(4) 1_655 . 2_775 yes
O4 Tb1 O10 73.2(4) 2_865 . 1_655 yes
O4 Tb1 O11 84.0(4) 2_865 . 2_775 yes
O1W Tb2 O2 77.5(3) . . . yes
O1W Tb2 O2W 99.7(2) . . . yes
O1W Tb2 O3 145.2(3) . . . yes
O1W Tb2 O3W 87.87(15) . . . yes
O1W Tb2 O4W 140.09(14) . . . yes
O1W Tb2 O13 78.6(3) . . . yes
O1W Tb2 O16 70.3(3) . . 2_766 yes
O2 Tb2 O2W 72.1(4) . . . yes
O2 Tb2 O3 69.4(4) . . . yes
O2 Tb2 O3W 78.2(3) . . . yes
O2 Tb2 O4W 139.4(3) . . . yes
O2 Tb2 O13 143.6(4) . . . yes
O2 Tb2 O16 126.0(4) . . 2_766 yes
O2W Tb2 O3 80.3(3) . . . yes
O2W Tb2 O3W 146.8(3) . . . yes
O2W Tb2 O4W 84.0(3) . . . yes
O2W Tb2 O13 139.4(4) . . . yes
O2W Tb2 O16 72.1(4) . . 2_766 yes
O3 Tb2 O3W 75.5(3) . . . yes
O3 Tb2 O4W 74.7(3) . . . yes
O3 Tb2 O13 123.6(4) . . . yes
O3 Tb2 O16 139.4(4) . . 2_766 yes
O3W Tb2 O4W 110.67(16) . . . yes
O3W Tb2 O13 73.8(3) . . . yes
O3W Tb2 O16 139.8(3) . . 2_766 yes
O4W Tb2 O13 73.7(3) . . . yes
O4W Tb2 O16 73.3(3) . . 2_766 yes
O13 Tb2 O16 69.2(4) . . 2_766 yes
O9W Tb3 O19 86.9(3) . . . yes
O9W Tb3 O21 80.6(3) . . . yes
O9W Tb3 N3 73.9(3) . . . yes
O9W Tb3 O14 149.2(3) . . 1_455 yes
O9W Tb3 O15 82.1(3) . . 1_455 yes
O9W Tb3 O23 73.1(3) . . 1_455 yes
O9W Tb3 O24 126.3(3) . . 1_455 yes
O9W Tb3 N2 142.4(3) . . 1_455 yes
O19 Tb3 O21 126.5(4) . . . yes
O19 Tb3 N3 63.2(4) . . . yes
O14 Tb3 O19 82.4(4) 1_455 . . yes
O15 Tb3 O19 150.0(4) 1_455 . . yes
O19 Tb3 O23 77.2(4) . . 1_455 yes
O19 Tb3 O24 72.8(4) . . 1_455 yes
O19 Tb3 N2 129.1(4) . . 1_455 yes
O21 Tb3 N3 63.3(4) . . . yes
O14 Tb3 O21 82.7(4) 1_455 . . yes
O15 Tb3 O21 79.1(4) 1_455 . . yes
O21 Tb3 O23 143.7(4) . . 1_455 yes
O21 Tb3 O24 150.3(4) . . 1_455 yes
O21 Tb3 N2 84.1(4) . . 1_455 yes
O14 Tb3 N3 75.5(4) 1_455 . . yes
O15 Tb3 N3 137.9(4) 1_455 . . yes
O23 Tb3 N3 128.9(4) 1_455 . . yes
O24 Tb3 N3 130.7(4) 1_455 . . yes
N2 Tb3 N3 127.8(4) 1_455 . . yes
O14 Tb3 O15 119.8(4) 1_455 . 1_455 yes
O14 Tb3 O23 131.4(3) 1_455 . 1_455 yes
O14 Tb3 O24 77.7(4) 1_455 . 1_455 yes
O14 Tb3 N2 60.1(4) 1_455 . 1_455 yes
O15 Tb3 O23 73.0(4) 1_455 . 1_455 yes
O15 Tb3 O24 91.5(4) 1_455 . 1_455 yes
O15 Tb3 N2 61.3(4) 1_455 . 1_455 yes
O23 Tb3 O24 54.3(4) 1_455 . 1_455 yes
O23 Tb3 N2 101.8(4) 1_455 . 1_455 yes
O24 Tb3 N2 66.9(4) 1_455 . 1_455 yes
O5W Tb4 O6W 65.24(16) . . . yes
O5W Tb4 O7W 72.98(14) . . . yes
O5W Tb4 O8W 69.97(16) . . . yes
O5W Tb4 O17 82.3(3) . . . yes
O5W Tb4 O20 136.45(16) . . . yes
O5W Tb4 O20W 141.6(3) . . . yes
O5W Tb4 O21W 132.9(4) . . . yes
O5W Tb4 O8 84.5(3) . . 1_455 yes
O6W Tb4 O7W 71.73(17) . . . yes
O6W Tb4 O8W 119.03(15) . . . yes
O6W Tb4 O17 139.3(3) . . . yes
O6W Tb4 O20 113.34(15) . . . yes
O6W Tb4 O20W 135.0(3) . . . yes
O6W Tb4 O21W 67.9(4) . . . yes
O6W Tb4 O8 65.8(3) . . 1_455 yes
O7W Tb4 O8W 129.62(18) . . . yes
O7W Tb4 O17 76.0(3) . . . yes
O7W Tb4 O20 66.29(16) . . . yes
O7W Tb4 O20W 138.3(4) . . . yes
O7W Tb4 O21W 97.0(4) . . . yes
O7W Tb4 O8 137.2(3) . . 1_455 yes
O8W Tb4 O17 66.4(3) . . . yes
O8W Tb4 O20 127.62(16) . . . yes
O8W Tb4 O20W 71.8(3) . . . yes
O8W Tb4 O21W 133.3(4) . . . yes
O8 Tb4 O8W 70.9(3) 1_455 . . yes
O17 Tb4 O20 73.8(3) . . . yes
O17 Tb4 O20W 85.7(4) . . . yes
O17 Tb4 O21W 141.1(5) . . . yes
O8 Tb4 O17 137.2(4) 1_455 . . yes
O20 Tb4 O20W 72.7(4) . . . yes
O20 Tb4 O21W 68.6(4) . . . yes
O8 Tb4 O20 136.9(3) 1_455 . . yes
O20W Tb4 O21W 74.5(4) . . . yes
O8 Tb4 O20W 80.0(4) 1_455 . . yes
O8 Tb4 O21W 72.3(4) 1_455 . . yes
Tb1 O1 C1 128.0(11) . . . yes
Tb2 O2 C1 139.6(11) . . . yes
Tb2 O3 C4 157.6(12) . . . yes
Tb1 O4 C4 131.8(12) 2_865 . . yes
Tb1 O5 C10 125.5(11) . . . yes
Tb1 O7 C5 124.7(10) . . . yes
Tb4 O8 C5 144.8(11) 1_655 . . yes
Tb1 O9 C12 95.8(10) 1_455 . . yes
Tb1 O10 C12 88.6(9) 1_455 . . yes
Tb1 O11 C11 133.6(10) 2_775 . . yes
Tb2 O13 C13 141.3(11) . . . yes
Tb3 O14 C13 130.4(10) 1_655 . . yes
Tb3 O15 C16 130.7(11) 1_655 . . yes
Tb2 O16 C16 148.8(11) 2_766 . . yes
Tb4 O17 C17 130.4(11) . . . yes
Tb3 O19 C24 129.6(11) . . . yes
Tb4 O20 C24 136.2(9) . . . yes
Tb3 O21 C23 128.2(11) . . . yes
Tb3 O23 C22 92.4(10) 1_655 . . yes
Tb3 O24 C22 90.8(10) 1_655 . . yes
Tb1 N1 C2 119.1(11) . . . yes
Tb1 N1 C3 120.8(11) . . 2_865 yes
C2 N1 C3 118.5(14) . . 2_865 yes
H1WA O1W H1WB 104.9(9) . . . no
Tb2 O1W H1WA 132.4(7) . . . no
Tb2 O1W H1WB 120.8(7) . . . no
Tb3 N2 C14 116.4(11) 1_655 . . yes
C14 N2 C15 125.0(16) . . . yes
Tb3 N2 C15 113.2(11) 1_655 . . yes
H2WA O2W H2WB 106.2(11) . . . no
Tb2 O2W H2WA 120.5(9) . . . no
Tb2 O2W H2WB 129.0(11) . . . no
Tb3 N3 C20 119.9(11) . . . yes
Tb3 N3 C19 121.2(11) . . . yes
C19 N3 C20 119.0(15) . . . yes
Tb2 O3W H3WA 126.8(5) . . . no
Tb2 O3W H3WB 123.8(8) . . . no
H3WA O3W H3WB 105.1(9) . . . no
C18 N4 C21 113.6(15) . . . yes
Tb2 O4W H4WB 123.5(11) . . . no
H4WA O4W H4WB 105.1(9) . . . no
Tb2 O4W H4WA 115.7(5) . . . no
Tb1 N5 C6 121.5(11) . . . yes
C6 N5 C9 119.3(14) . . . yes
Tb1 N5 C9 118.7(11) . . . yes
Tb4 O5W H5WB 122.8(4) . . . no
H5WA O5W H5WB 103.8(7) . . . no
Tb4 O5W H5WA 116.2(6) . . . no
C7 N6 C8 115.6(15) . . . yes
Tb4 O6W H6WB 113.2(5) . . . no
H6WA O6W H6WB 105.0(8) . . . no
Tb4 O6W H6WA 123.6(8) . . . no
H7WA O7W H7WB 104.4(10) . . . no
Tb4 O7W H7WA 133.4(6) . . . no
Tb4 O7W H7WB 115.4(6) . . . no
H8WA O8W H8WB 105.1(8) . . . no
Tb4 O8W H8WB 115.6(6) . . . no
Tb4 O8W H8WA 99.8(5) . . . no
Tb3 O9W H9WA 135.1(6) . . . no
Tb3 O9W H9WB 121.2(4) . . . no
H9WA O9W H9WB 103.6(8) . . . no
Tb4 O20W H20A 109.00 . . . no
Tb4 O20W H20B 109.00 . . . no
H20A O20W H20B 110.00 . . . no
Tb4 O21W H21A 144.00 . . . no
H21A O21W H21B 110.00 . . . no
Tb4 O21W H21B 95.00 . . . no
O1 C1 C2 114.4(15) . . . yes
O1 C1 O2 124.3(16) . . . yes
O2 C1 C2 121.3(15) . . . yes
N1 C2 C3 122.6(16) . . . yes
C1 C2 C3 126.5(16) . . . no
N1 C2 C1 110.9(14) . . . yes
N1 C3 C4 108.4(14) 2_865 . . yes
C2 C3 C4 132.8(16) . . . no
N1 C3 C2 118.7(16) 2_865 . . yes
O3 C4 C3 119.5(15) . . . yes
O4 C4 C3 115.9(16) . . . yes
O3 C4 O4 124.5(17) . . . yes
O7 C5 C6 116.8(15) . . . yes
O8 C5 C6 114.7(15) . . . yes
O7 C5 O8 128.5(16) . . . yes
N5 C6 C7 116.9(16) . . . yes
C5 C6 C7 130.5(16) . . . no
N5 C6 C5 112.4(14) . . . yes
N6 C7 C11 111.7(14) . . . yes
C6 C7 C11 122.1(15) . . . no
N6 C7 C6 126.2(16) . . . yes
N6 C8 C9 125.0(16) . . . yes
C9 C8 C12 120.6(16) . . . no
N6 C8 C12 114.2(15) . . . yes
N5 C9 C8 116.8(16) . . . yes
C8 C9 C10 133.6(16) . . . no
N5 C9 C10 109.6(14) . . . yes
O5 C10 C9 120.5(16) . . . yes
O6 C10 C9 110.2(14) . . . yes
O5 C10 O6 128.4(17) . . . yes
O11 C11 C7 112.9(15) . . . yes
O12 C11 C7 118.6(14) . . . yes
O11 C11 O12 128.5(15) . . . yes
O9 C12 C8 119.4(16) . . . yes
O10 C12 C8 118.6(15) . . . yes
O9 C12 O10 122.0(16) . . . yes
O13 C13 O14 125.1(16) . . . yes
O14 C13 C14 111.4(15) . . . yes
O13 C13 C14 123.4(16) . . . yes
N2 C14 C13 116.0(15) . . . yes
C13 C14 C15 123.8(15) . . 2_766 no
N2 C14 C15 119.5(16) . . 2_766 yes
C14 C15 C16 129.4(16) 2_766 . . no
N2 C15 C16 114.6(14) . . . yes
N2 C15 C14 115.0(16) . . 2_766 yes
O15 C16 C15 113.5(15) . . . yes
O15 C16 O16 127.2(17) . . . yes
O16 C16 C15 119.2(15) . . . yes
O17 C17 C18 119.3(15) . . . yes
O17 C17 O18 121.3(17) . . . yes
O18 C17 C18 118.0(17) . . . yes
N4 C18 C19 122.3(17) . . . yes
C17 C18 C19 128.2(16) . . . no
N4 C18 C17 109.5(15) . . . yes
C18 C19 C24 124.6(16) . . . no
N3 C19 C18 120.3(16) . . . yes
N3 C19 C24 115.0(15) . . . yes
C21 C20 C23 125.0(16) . . . no
N3 C20 C23 114.1(15) . . . yes
N3 C20 C21 120.9(16) . . . yes
N4 C21 C22 112.2(15) . . . yes
N4 C21 C20 123.7(16) . . . yes
C20 C21 C22 124.1(17) . . . no
O23 C22 C21 124.6(16) . . . yes
O23 C22 O24 122.0(15) . . . yes
O24 C22 C21 113.2(16) . . . yes
O21 C23 C20 114.4(15) . . . yes
O22 C23 C20 118.4(15) . . . yes
O21 C23 O22 127.1(16) . . . yes
O20 C24 C19 121.9(14) . . . yes
O19 C24 O20 126.9(15) . . . yes
O19 C24 C19 110.9(14) . . . yes
H10A O10W H10B 103.5(11) . . . no
H15A O15W H15B 110.00 . . . no
H16A O16W H16B 109.00 . . . no
H17A O17W H17B 109.00 . . . no
H18A O18W H18B 110.00 . . . no
H19A O19W H19B 110.00 . . . no


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
O9W H9WA O18 0.985(5) 1.862(10) 2.802(11) 158.4(8) 2_676
O1W H1WA O12W 0.978(4) 1.784(10) 2.762(10) 178.3(7) 1_645
O1W H1WB O16W 0.976(3) 1.714(12) 2.658(12) 161.9(8) .
O2W H2WA O18W 0.975(4) 1.862(18) 2.791(17) 158.3(10) 1_645
O2W H2WB O6 0.959(12) 1.699(8) 2.627(12) 161.7(12) 2_765
O3W H3WB O15W 0.975(4) 1.780(15) 2.694(13) 154.7(12) 1_655
O4W H4WA O19W 0.975(4) 1.701(11) 2.641(12) 160.8(9) 1_645
O4W H4WB O22 0.975(4) 1.705(11) 2.621(10) 154.9(14) 2_766
O5W H5WA O10 0.977(4) 1.922(11) 2.730(10) 138.4(7) 2_675
O6W H6WA O11 0.977(4) 1.833(11) 2.805(11) 172.7(9) 1_455
O6W H6WB O18W 0.975(4) 1.690(13) 2.627(13) 160.0(9) .
O8W H8WB O12 0.975(5) 1.904(11) 2.757(11) 144.6(9) .
O20W H20A O10W 0.85 2.17 2.940(13) 149.9 .
O21W H21A O12 0.85 2.03 2.822(17) 154.8 1_455
O21W H21B O20 0.85 2.25 2.773(16) 120.2 .
O15W H15A O9 0.85 2.22 2.797(18) 125.3 .
O15W H15B O17W 0.85 1.90 2.75(2) 170.6 .
O10W H10A O14 0.985(5) 1.855(9) 2.829(10) 169.0(7) 1_455
O10W H10B O12W 0.988(5) 1.874(9) 2.861(9) 177.3(16) 1_645
O16W H16A O1 0.84 1.93 2.761(17) 167.4 .
O16W H16B O14W 0.85 2.06 2.77(2) 139.8 .
O19W H19A O18 0.85 1.97 2.809(19) 172.4 .
O17W H17A O5 0.85 2.70 2.84(2) 90.4 2_765
O18W H18B O15 0.85 2.27 2.83(2) 123.6 2_676
O14W H14W O15W 0.85 2.18 2.88(2) 139.8 .

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
C1 C2 C3 C4 -2(3) . . . . ?
C1 C2 C3 N1 173.7(16) . . . 2_865 ?
C1 C2 N1 C3 -173.8(15) . . . 2_865 ?
C2 C3 C4 O3 -16(3) . . . . ?
C2 C3 C4 O4 166.4(19) . . . . ?
C3 C2 N1 C3 6(3) . . . 2_865 ?
C5 C6 C7 C11 6(3) . . . . ?
C5 C6 C7 N6 -170.1(18) . . . . ?
C5 C6 N5 C9 175.0(15) . . . . ?
C6 C7 C11 O11 66(2) . . . . ?
C6 C7 C11 O12 -116(2) . . . . ?
C6 C7 N6 C8 -5(3) . . . . ?
C7 C6 N5 C9 -1(2) . . . . ?
C8 C9 C10 O5 -179(2) . . . . ?
C8 C9 C10 O6 12(3) . . . . ?
C8 C9 N5 C6 -2(2) . . . . ?
C9 C8 C12 O9 81(2) . . . . ?
C9 C8 C12 O10 -101(2) . . . . ?
C9 C8 N6 C7 2(3) . . . . ?
C10 C9 N5 C6 178.2(16) . . . . ?
C11 C7 N6 C8 177.8(15) . . . . ?
C12 C8 C9 C10 6(3) . . . . ?
C12 C8 C9 N5 -174.0(16) . . . . ?
C12 C8 N6 C7 177.7(16) . . . . ?
C13 C14 N2 C15 -179.8(15) . . . . ?
C14 C15 C16 O15 -168.1(16) 2_766 . . . ?
C14 C15 C16 O16 14(3) 2_766 . . . ?
C14 C15 N2 C14 8(3) 2_766 . . . ?
C15 C14 N2 C15 -9(3) 2_766 . . . ?
C16 C15 N2 C14 177.9(16) . . . . ?
C17 C18 C19 C24 -4(3) . . . . ?
C17 C18 C19 N3 178.0(17) . . . . ?
C17 C18 N4 C21 -174.6(15) . . . . ?
C18 C19 C24 O20 -2(3) . . . . ?
C18 C19 C24 O19 -176.5(17) . . . . ?
C18 C19 N3 C20 -4(3) . . . . ?
C19 C18 N4 C21 4(3) . . . . ?
C20 C21 C22 O23 -93(2) . . . . ?
C20 C21 C22 O24 92(2) . . . . ?
C20 C21 N4 C18 -4(3) . . . . ?
C21 C20 C23 O21 178.1(18) . . . . ?
C21 C20 C23 O22 0(3) . . . . ?
C21 C20 N3 C19 3(3) . . . . ?
C22 C21 N4 C18 176.6(15) . . . . ?
C23 C20 C21 C22 0(3) . . . . ?
C23 C20 C21 N4 -178.9(17) . . . . ?
C23 C20 N3 C19 -177.0(16) . . . . ?
C24 C19 N3 C20 178.0(15) . . . . ?
N2 C15 C16 O15 24(2) . . . . ?
N2 C15 C16 O16 -153.6(15) . . . . ?
N3 C19 C24 O20 176.1(16) . . . . ?
N3 C19 C24 O19 2(2) . . . . ?
N3 C20 C21 C22 -179.9(17) . . . . ?
N3 C20 C21 N4 1(3) . . . . ?
N3 C20 C23 O21 -2(2) . . . . ?
N3 C20 C23 O22 179.9(16) . . . . ?
N5 C6 C7 C11 -178.9(16) . . . . ?
N5 C6 C7 N6 5(3) . . . . ?
N5 C9 C10 O5 1(2) . . . . ?
N5 C9 C10 O6 -168.6(14) . . . . ?
N6 C7 C11 O11 -116.8(17) . . . . ?
N6 C7 C11 O12 61(2) . . . . ?
N6 C8 C9 C10 -179.0(19) . . . . ?
N6 C8 C9 N5 1(3) . . . . ?
N6 C8 C12 O9 -95(2) . . . . ?
N6 C8 C12 O10 84(2) . . . . ?
N4 C18 C19 C24 178.4(17) . . . . ?
N4 C18 C19 N3 0(3) . . . . ?
N4 C21 C22 O23 86(2) . . . . ?
N4 C21 C22 O24 -89.3(19) . . . . ?
O1 C1 C2 C3 156.4(18) . . . . ?
O1 C1 C2 N1 -24(2) . . . . ?
O2 C1 C2 C3 -23(3) . . . . ?
O2 C1 C2 N1 156.7(16) . . . . ?
N1 C2 C3 C4 178.7(17) . . . . ?
N1 C2 C3 N1 -6(3) . . . 2_865 ?
N1 C3 C4 O3 168.4(15) 2_865 . . . ?
N1 C3 C4 O4 -10(2) 2_865 . . . ?
O7 C5 C6 C7 -171.8(18) . . . . ?
O7 C5 C6 N5 13(2) . . . . ?
O8 C5 C6 C7 8(3) . . . . ?
O8 C5 C6 N5 -167.4(15) . . . . ?
O13 C13 C14 C15 -17(3) . . . 2_766 ?
O13 C13 C14 N2 154.0(17) . . . . ?
O14 C13 C14 C15 168.1(15) . . . 2_766 ?
O14 C13 C14 N2 -21(2) . . . . ?
O17 C17 C18 C19 -59(3) . . . . ?
O17 C17 C18 N4 118.7(17) . . . . ?
O18 C17 C18 C19 134(2) . . . . ?
O18 C17 C18 N4 -48(2) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a loop with paratone oil'
_olex2_submission_original_sample_id B420
_olex2_submission_special_instructions 'No special instructions were received'
