#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:47:39 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266064 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/68/7706821.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7706821
loop_
_publ_author_name
'Bhanja, Avik'
'Smythe, Lucy'
'Herchel, Radovan'
'Nemec, Ivan'
'Murrie, Mark'
'Ray, Debashis'
_publ_section_title
;
 Hydroxido supported and differently networked octanuclear
 Ni₆Ln₂ [Ln = GdIII and DyIII]
 complexes: structural variation, magnetic properties and theoretical
 insights.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5023
_journal_page_last               5035
_journal_paper_doi               10.1039/d0dt04168h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C65 H79 Gd2 N4 Ni6 O30, 8 H2O'
_chemical_formula_sum            'C65 H95 Gd2 N4 Ni6 O38'
_chemical_formula_weight         2207.11
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-01-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-01-27 deposited with the CCDC.	2021-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                113.93(2)
_cell_angle_beta                 103.87(6)
_cell_angle_gamma                102.08(5)
_cell_formula_units_Z            1
_cell_length_a                   11.53(2)
_cell_length_b                   14.72(2)
_cell_length_c                   15.378(19)
_cell_measurement_reflns_used    5607
_cell_measurement_temperature    114(2)
_cell_measurement_theta_max      26.482
_cell_measurement_theta_min      2.518
_cell_volume                     2174(6)
_computing_cell_refinement       'SHELXL 2014/5 (Sheldrick, 2014)'
_computing_data_collection       SMART
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      114.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX-II'
_diffrn_measurement_method       'CCD area detector, ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34276
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.482
_diffrn_reflns_theta_min         2.518
_exptl_absorpt_coefficient_mu    2.846
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       needle
_exptl_crystal_F_000             1033
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.211
_refine_diff_density_min         -1.677
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         8932
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0466P)²+8.0585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1445
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5607
_reflns_number_total             8932
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04168h2.cif
_cod_data_source_block           complex1
_cod_depositor_comments
'Adding full bibliography for 7706821--7706822.cif.'
_cod_database_code               7706821
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_max   0.745
_shelx_estimated_absorpt_t_min   0.561
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H11 of O11, H10 of O10, H8 of O8, H9 of O9, All C(H,H)
  groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H14C of O14
2. Restrained distances
 O14-C33
 1.45 with sigma of 0.05
 C31-O13 \\sim C31A-O13A
 with sigma of 0.02
 C31-O12 \\sim C31A-O12A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 Ni1-O14 \\sim Ni1-O14A
 with sigma of 0.05
3. Uiso/Uaniso restraints and constraints
O13 \\sim O13A \\sim O12 \\sim O12A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C32 \\sim C32A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C31 \\sim C31A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(O14) = Uanis(O14A)
4. Rigid body (RIGU) restrains
 C33, O14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C31, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C31A, C32A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O13(0.5) O12(0.5) H16B(0.5) C32(0.5) H32A(0.5) H32B(0.5) H32C(0.5)
 O14A(0.5) H14A(0.5) H14B(0.5) O14(0.5) H14C(0.5) C31(0.5) C31A(0.5) O13A(0.5)
 O12A(0.5) C32A(0.5) H32D(0.5) H32E(0.5) H32F(0.5) C33(0.5) H33A(0.5) H33B(0.5)
 H33C(0.5)
6.a Ternary CH refined with riding coordinates:
 O11(H11), O9(H9), O8(H8)
6.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C8(H8A,H8B), O7(H7A,H7B)
6.c Me refined with riding coordinates:
 C32(H32A,H32B,H32C), C32A(H32D,H32E,H32F)
6.d Aromatic/amide H refined with riding coordinates:
 O10(H10), C14(H14), C20(H20), C9(H9A), C13(H13), C24(H24), C3(H3), C26(H26),
 C19(H19), C5(H5), C18(H18), C27(H27), C12(H12), C29(H29), C11(H11A), C34(H34),
 C28(H28)
6.e Tetrahedral OH refined with riding coordinates:
 O14(H14C)
6.f X=CH2 refined with riding coordinates:
 O15(H15A,H15B), O14A(H14A,H14B)
6.g Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C), C33(H33A,H33B,H33C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.38756(4) 0.27170(3) 0.46845(3) 0.05874(14) Uani 1 1 d . . . . .
Ni3 Ni 0.61225(8) 0.52239(7) 0.58759(7) 0.0492(2) Uani 1 1 d . . . . .
Ni1 Ni 0.68719(9) 0.35748(7) 0.65149(7) 0.0575(3) Uani 1 1 d D . . . .
Ni2 Ni 0.16671(9) 0.26174(7) 0.26373(7) 0.0557(2) Uani 1 1 d . . . . .
O13 O 0.3635(18) 0.1109(14) 0.2902(14) 0.111(5) Uani 0.5 1 d D U P A 1
O11 O 0.3629(4) 0.3213(3) 0.3375(3) 0.0523(11) Uani 1 1 d . . . . .
H11 H 0.4143 0.3011 0.2935 0.063 Uiso 1 1 calc R U . . .
O12 O 0.504(2) 0.1355(19) 0.4204(13) 0.102(8) Uani 0.5 1 d D U P A 1
O10 O 0.8137(4) 0.5816(4) 0.6294(4) 0.0554(12) Uani 1 1 d . . . . .
H10 H 0.8729 0.5501 0.6083 0.066 Uiso 1 1 calc R U . . .
O9 O 0.4184(4) 0.4561(3) 0.5397(3) 0.0506(11) Uani 1 1 d . . . . .
H9 H 0.3750 0.4861 0.5880 0.061 Uiso 1 1 calc R U . . .
O8 O 0.6071(4) 0.3711(4) 0.5243(4) 0.0553(12) Uani 1 1 d . . . . .
H8 H 0.6470 0.3510 0.4715 0.066 Uiso 1 1 calc R U . . .
O2 O 0.5012(5) 0.2764(4) 0.6178(4) 0.0592(12) Uani 1 1 d . . . . .
O5 O 0.1726(5) 0.2212(4) 0.3768(4) 0.0608(13) Uani 1 1 d . . . . .
O3 O 0.8625(5) 0.4498(4) 0.6852(4) 0.0627(13) Uani 1 1 d . . . . .
O1 O 0.2878(5) 0.3136(4) 0.6105(4) 0.0684(14) Uani 1 1 d . . . . .
O6 O 0.1701(5) 0.3164(4) 0.1655(4) 0.0705(14) Uani 1 1 d . . . . .
O4 O 0.2459(5) 0.0997(4) 0.4463(4) 0.0699(14) Uani 1 1 d . . . . .
O15 O 0.1683(6) 0.1149(4) 0.1646(4) 0.0836(17) Uani 1 1 d . . . . .
H15A H 0.1701 0.1010 0.0990 0.100 Uiso 1 1 calc R U . . .
H15B H 0.1672 0.0619 0.1849 0.100 Uiso 1 1 calc R U . . .
N1 N 0.7454(6) 0.3334(5) 0.7705(5) 0.0696(18) Uani 1 1 d . . . . .
N2 N -0.0234(6) 0.2069(5) 0.2075(5) 0.0677(17) Uani 1 1 d . . . . .
C22 C 0.0820(7) 0.1342(6) 0.3586(6) 0.064(2) Uani 1 1 d . . . . .
C15 C 0.9674(7) 0.4796(6) 0.7648(6) 0.0630(19) Uani 1 1 d . . . . .
C2 C 0.3498(8) 0.3080(6) 0.6957(6) 0.068(2) Uani 1 1 d . . . . .
C14 C 1.0789(8) 0.5505(7) 0.7776(6) 0.071(2) Uani 1 1 d . . . . .
H14 H 1.0778 0.5776 0.7310 0.085 Uiso 1 1 calc R U . . .
C21 C -0.0461(8) 0.1102(6) 0.3053(6) 0.071(2) Uani 1 1 d . . . . .
C7 C 0.4627(8) 0.2872(6) 0.6960(6) 0.063(2) Uani 1 1 d . . . . .
C17 C 0.1168(8) 0.0681(6) 0.3962(6) 0.068(2) Uani 1 1 d . . . . .
C10 C 0.9697(7) 0.4414(6) 0.8347(6) 0.064(2) Uani 1 1 d . . . . .
C20 C -0.1348(9) 0.0185(8) 0.2895(7) 0.091(3) Uani 1 1 d . . . . .
H20 H -0.2222 -0.0005 0.2515 0.110 Uiso 1 1 calc R U . . .
C9 C 0.8603(9) 0.3688(6) 0.8323(6) 0.074(2) Uani 1 1 d . . . . .
H9A H 0.8757 0.3453 0.8817 0.089 Uiso 1 1 calc R U . . .
C13 C 1.1903(9) 0.5822(8) 0.8562(7) 0.084(3) Uani 1 1 d . . . . .
H13 H 1.2655 0.6310 0.8639 0.101 Uiso 1 1 calc R U . . .
C24 C -0.0909(8) 0.1847(6) 0.1168(7) 0.073(2) Uani 1 1 d . . . . .
H24 H -0.1806 0.1542 0.0954 0.087 Uiso 1 1 calc R U . . .
C23 C -0.0886(8) 0.1865(8) 0.2718(7) 0.077(2) Uani 1 1 d . . . . .
H23A H -0.1817 0.1559 0.2335 0.092 Uiso 1 1 calc R U . . .
H23B H -0.0705 0.2543 0.3330 0.092 Uiso 1 1 calc R U . . .
C25 C -0.0413(8) 0.2024(7) 0.0453(6) 0.070(2) Uani 1 1 d . . . . .
C6 C 0.5333(9) 0.2783(6) 0.7781(6) 0.074(2) Uani 1 1 d . . . . .
C8 C 0.6524(9) 0.2530(7) 0.7768(7) 0.086(3) Uani 1 1 d . . . . .
H8A H 0.6909 0.2493 0.8395 0.103 Uiso 1 1 calc R U . . .
H8B H 0.6307 0.1828 0.7175 0.103 Uiso 1 1 calc R U . . .
C30 C 0.0853(8) 0.2651(6) 0.0708(6) 0.066(2) Uani 1 1 d . . . . .
C3 C 0.3072(9) 0.3209(7) 0.7755(7) 0.086(3) Uani 1 1 d . . . . .
H3 H 0.2308 0.3357 0.7752 0.103 Uiso 1 1 calc R U . . .
C26 C -0.1237(9) 0.1483(7) -0.0575(7) 0.084(3) Uani 1 1 d . . . . .
H26 H -0.2089 0.1064 -0.0753 0.100 Uiso 1 1 calc R U . . .
C19 C -0.0971(11) -0.0441(8) 0.3281(8) 0.099(3) Uani 1 1 d . . . . .
H19 H -0.1591 -0.1051 0.3178 0.119 Uiso 1 1 calc R U . . .
C5 C 0.4884(10) 0.2904(8) 0.8558(7) 0.098(3) Uani 1 1 d . . . . .
H5 H 0.5350 0.2836 0.9114 0.117 Uiso 1 1 calc R U . . .
C18 C 0.0276(10) -0.0203(7) 0.3811(7) 0.084(3) Uani 1 1 d . . . . .
H18 H 0.0527 -0.0643 0.4074 0.101 Uiso 1 1 calc R U . . .
C1 C 0.1703(9) 0.3314(9) 0.6023(8) 0.101(3) Uani 1 1 d . . . . .
H1A H 0.1835 0.3987 0.6607 0.151 Uiso 1 1 calc R U . . .
H1B H 0.1092 0.2736 0.6017 0.151 Uiso 1 1 calc R U . . .
H1C H 0.1369 0.3342 0.5389 0.151 Uiso 1 1 calc R U . . .
C27 C -0.0838(11) 0.1545(8) -0.1321(7) 0.097(3) Uani 1 1 d . . . . .
H27 H -0.1404 0.1159 -0.2013 0.116 Uiso 1 1 calc R U . . .
C12 C 1.1931(10) 0.5429(8) 0.9244(8) 0.097(3) Uani 1 1 d . . . . .
H12 H 1.2702 0.5645 0.9790 0.116 Uiso 1 1 calc R U . . .
C29 C 0.1205(9) 0.2733(7) -0.0064(7) 0.081(2) Uani 1 1 d . . . . .
H29 H 0.2032 0.3190 0.0103 0.097 Uiso 1 1 calc R U . . .
C11 C 1.0847(9) 0.4730(8) 0.9127(7) 0.088(3) Uani 1 1 d . . . . .
H11A H 1.0877 0.4451 0.9588 0.105 Uiso 1 1 calc R U . . .
C16 C 0.2895(10) 0.0308(7) 0.4798(8) 0.095(3) Uani 1 1 d . . . . .
H16A H 0.3826 0.0595 0.5118 0.142 Uiso 1 1 calc R U . . .
H16B H 0.2630 -0.0397 0.4211 0.142 Uiso 0.5 1 calc R U P . .
H16C H 0.2527 0.0255 0.5295 0.142 Uiso 1 1 calc R U . . .
C34 C 0.3788(11) 0.3118(9) 0.8553(8) 0.106(4) Uani 1 1 d . . . . .
H34 H 0.3515 0.3206 0.9108 0.127 Uiso 1 1 calc R U . . .
C28 C 0.0387(11) 0.2169(8) -0.1070(7) 0.094(3) Uani 1 1 d . . . . .
H28 H 0.0669 0.2211 -0.1589 0.113 Uiso 1 1 calc R U . . .
C32 C 0.497(3) 0.016(3) 0.254(2) 0.107(10) Uani 0.5 1 d D U P A 1
H32A H 0.4428 -0.0064 0.1837 0.161 Uiso 0.5 1 calc R U P A 1
H32B H 0.5860 0.0504 0.2643 0.161 Uiso 0.5 1 calc R U P A 1
H32C H 0.4906 -0.0458 0.2642 0.161 Uiso 0.5 1 calc R U P A 1
O7 O 0.6513(4) 0.5063(4) 0.7248(3) 0.0563(12) Uani 1 1 d . . . . .
H7A H 0.5771 0.4977 0.7461 0.068 Uiso 1 1 calc R U . . .
H7B H 0.7270 0.5643 0.7825 0.068 Uiso 1 1 calc R U . . .
O14A O 0.697(4) 0.2060(19) 0.563(3) 0.078(4) Uani 0.5 1 d D . P B 1
H14A H 0.7227 0.1666 0.5946 0.093 Uiso 0.5 1 calc R U P B 1
H14B H 0.6750 0.1780 0.4909 0.093 Uiso 0.5 1 calc R U P B 1
O14 O 0.725(4) 0.2276(19) 0.554(3) 0.078(4) Uani 0.5 1 d D U P B 2
H14C H 0.6604 0.1825 0.5027 0.117 Uiso 0.5 1 calc R U P B 2
C31 C 0.456(3) 0.094(3) 0.3288(19) 0.075(8) Uani 0.5 1 d D U P A 1
C31A C 0.451(3) 0.081(3) 0.3029(18) 0.075(10) Uani 0.5 1 d D U P A 2
O13A O 0.3631(19) 0.0620(17) 0.2278(14) 0.169(11) Uani 0.5 1 d D U P A 2
O12A O 0.470(2) 0.1480(15) 0.3891(12) 0.075(5) Uani 0.5 1 d D U P A 2
C32A C 0.548(3) 0.026(2) 0.292(2) 0.100(9) Uani 0.5 1 d D U P A 2
H32D H 0.5238 -0.0261 0.2202 0.149 Uiso 0.5 1 calc R U P A 2
H32E H 0.6320 0.0784 0.3155 0.149 Uiso 0.5 1 calc R U P A 2
H32F H 0.5508 -0.0103 0.3334 0.149 Uiso 0.5 1 calc R U P A 2
C33 C 0.832(3) 0.2209(19) 0.533(2) 0.146(11) Uani 0.5 1 d D U P B 2
H33A H 0.9074 0.2635 0.5957 0.218 Uiso 0.5 1 calc R U P B 2
H33B H 0.8387 0.2476 0.4844 0.218 Uiso 0.5 1 calc R U P B 2
H33C H 0.8278 0.1469 0.5023 0.218 Uiso 0.5 1 calc R U P B 2
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'
Ni Ni 0.3393 1.1124 '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'
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
O13 Gd1 Ni3 124.6(4) . . ?
O13 Gd1 C31 23.6(4) . . ?
O11 Gd1 Ni3 76.38(14) . . ?
O11 Gd1 O13 68.7(4) . . ?
O11 Gd1 O12 104.0(5) . . ?
O11 Gd1 O9 70.28(17) . . ?
O11 Gd1 O1 129.30(18) . . ?
O11 Gd1 O4 123.79(18) . . ?
O11 Gd1 C31 84.9(7) . . ?
O12 Gd1 Ni3 107.8(6) . . ?
O12 Gd1 O13 46.4(5) . . ?
O12 Gd1 O1 125.9(5) . . ?
O12 Gd1 C31 23.1(4) . . ?
O9 Gd1 Ni3 35.54(13) . . ?
O9 Gd1 O13 138.4(4) . . ?
O9 Gd1 O12 143.2(6) . . ?
O9 Gd1 O1 74.19(16) . . ?
O9 Gd1 O4 141.38(18) . . ?
O9 Gd1 C31 145.1(10) . . ?
O8 Gd1 Ni3 34.68(12) . . ?
O8 Gd1 O13 99.0(4) . . ?
O8 Gd1 O11 84.53(17) . . ?
O8 Gd1 O12 73.1(6) . . ?
O8 Gd1 O9 70.16(18) . . ?
O8 Gd1 O1 115.69(19) . . ?
O8 Gd1 O4 140.16(17) . . ?
O8 Gd1 C31 83.7(9) . . ?
O2 Gd1 Ni3 80.54(15) . . ?
O2 Gd1 O13 117.3(4) . . ?
O2 Gd1 O11 154.22(17) . . ?
O2 Gd1 O12 72.3(4) . . ?
O2 Gd1 O9 97.03(17) . . ?
O2 Gd1 O8 69.89(18) . . ?
O2 Gd1 O1 63.6(2) . . ?
O2 Gd1 O4 80.32(19) . . ?
O2 Gd1 C31 95.2(5) . . ?
O5 Gd1 Ni3 126.83(14) . . ?
O5 Gd1 O13 79.6(4) . . ?
O5 Gd1 O11 70.44(17) . . ?
O5 Gd1 O12 119.6(5) . . ?
O5 Gd1 O9 93.37(17) . . ?
O5 Gd1 O8 153.77(17) . . ?
O5 Gd1 O2 134.19(18) . . ?
O5 Gd1 O1 76.9(2) . . ?
O5 Gd1 O4 64.58(19) . . ?
O5 Gd1 C31 101.2(6) . . ?
O1 Gd1 Ni3 94.60(14) . . ?
O1 Gd1 O13 140.8(4) . . ?
O1 Gd1 C31 139.9(9) . . ?
O4 Gd1 Ni3 159.51(13) . . ?
O4 Gd1 O13 71.5(4) . . ?
O4 Gd1 O12 73.0(6) . . ?
O4 Gd1 O1 70.23(18) . . ?
O4 Gd1 C31 73.0(10) . . ?
C31 Gd1 Ni3 116.1(9) . . ?
O12A Gd1 Ni3 110.3(7) . . ?
O12A Gd1 O11 91.5(5) . . ?
O12A Gd1 O9 143.1(6) . . ?
O12A Gd1 O8 76.5(7) . . ?
O12A Gd1 O2 85.8(4) . . ?
O12A Gd1 O5 110.9(6) . . ?
O12A Gd1 O1 136.8(5) . . ?
O12A Gd1 O4 75.5(6) . . ?
Gd1 Ni3 Gd1 128.97(9) . 2_666 ?
Ni3 Ni3 Gd1 64.79(9) 2_666 . ?
Ni3 Ni3 Gd1 64.18(7) 2_666 2_666 ?
O11 Ni3 Gd1 41.88(15) 2_666 2_666 ?
O11 Ni3 Gd1 143.01(15) 2_666 . ?
O11 Ni3 Ni3 93.34(15) 2_666 2_666 ?
O11 Ni3 O10 82.8(2) 2_666 . ?
O11 Ni3 O9 84.06(19) 2_666 2_666 ?
O11 Ni3 O9 100.9(2) 2_666 . ?
O11 Ni3 O7 94.10(19) 2_666 . ?
O10 Ni3 Gd1 85.27(14) . 2_666 ?
O10 Ni3 Gd1 133.97(14) . . ?
O10 Ni3 Ni3 135.06(15) . 2_666 ?
O10 Ni3 O7 86.26(19) . . ?
O9 Ni3 Gd1 42.52(13) . . ?
O9 Ni3 Gd1 42.21(12) 2_666 2_666 ?
O9 Ni3 Gd1 96.51(14) . 2_666 ?
O9 Ni3 Gd1 96.71(15) 2_666 . ?
O9 Ni3 Ni3 43.83(14) . 2_666 ?
O9 Ni3 Ni3 43.39(14) 2_666 2_666 ?
O9 Ni3 O10 176.08(18) . . ?
O9 Ni3 O10 91.79(19) 2_666 . ?
O9 Ni3 O9 87.2(2) . 2_666 ?
O9 Ni3 O7 94.83(19) . . ?
O9 Ni3 O7 177.48(18) 2_666 . ?
O8 Ni3 Gd1 141.32(15) . 2_666 ?
O8 Ni3 Gd1 42.21(16) . . ?
O8 Ni3 Ni3 92.92(15) . 2_666 ?
O8 Ni3 O11 173.58(18) . 2_666 ?
O8 Ni3 O10 91.8(2) . . ?
O8 Ni3 O9 99.56(19) . 2_666 ?
O8 Ni3 O9 84.6(2) . . ?
O8 Ni3 O7 82.12(19) . . ?
O7 Ni3 Gd1 85.80(15) . . ?
O7 Ni3 Gd1 135.88(13) . 2_666 ?
O7 Ni3 Ni3 138.64(15) . 2_666 ?
O8 Ni1 Gd1 41.94(14) . . ?
O8 Ni1 O7 80.37(19) . . ?
O8 Ni1 O14A 92.8(10) . . ?
O8 Ni1 O14 86.9(10) . . ?
O2 Ni1 Gd1 40.11(15) . . ?
O2 Ni1 O8 82.0(2) . . ?
O2 Ni1 O7 88.7(2) . . ?
O2 Ni1 O14A 85.6(9) . . ?
O2 Ni1 O14 96.3(10) . . ?
O3 Ni1 Gd1 136.54(16) . . ?
O3 Ni1 O8 94.6(2) . . ?
O3 Ni1 O2 173.74(19) . . ?
O3 Ni1 O7 85.5(2) . . ?
O3 Ni1 O14A 99.9(9) . . ?
O3 Ni1 O14 88.8(9) . . ?
N1 Ni1 Gd1 131.7(2) . . ?
N1 Ni1 O8 173.6(2) . . ?
N1 Ni1 O2 91.7(3) . . ?
N1 Ni1 O3 91.8(3) . . ?
N1 Ni1 O7 100.4(2) . . ?
N1 Ni1 O14A 85.8(10) . . ?
N1 Ni1 O14 92.9(9) . . ?
O7 Ni1 Gd1 84.76(15) . . ?
O14A Ni1 Gd1 86.9(12) . . ?
O14A Ni1 O7 171.6(12) . . ?
O14 Ni1 Gd1 90.3(12) . . ?
O14 Ni1 O7 165.6(7) . . ?
O11 Ni2 Gd1 42.17(14) . . ?
O11 Ni2 O10 81.4(2) . 2_666 ?
O11 Ni2 O15 92.7(2) . . ?
O10 Ni2 Gd1 85.11(15) 2_666 . ?
O5 Ni2 Gd1 40.22(15) . . ?
O5 Ni2 O11 82.3(2) . . ?
O5 Ni2 O10 88.1(2) . 2_666 ?
O5 Ni2 O15 92.1(2) . . ?
O6 Ni2 Gd1 136.75(17) . . ?
O6 Ni2 O11 94.6(2) . . ?
O6 Ni2 O10 86.4(2) . 2_666 ?
O6 Ni2 O5 174.1(2) . . ?
O6 Ni2 O15 93.1(3) . . ?
O6 Ni2 N2 90.8(3) . . ?
O15 Ni2 Gd1 91.20(19) . . ?
O15 Ni2 O10 174.0(2) . 2_666 ?
N2 Ni2 Gd1 132.3(2) . . ?
N2 Ni2 O11 173.7(2) . . ?
N2 Ni2 O10 95.7(2) . 2_666 ?
N2 Ni2 O5 92.0(3) . . ?
N2 Ni2 O15 90.3(3) . . ?
C31 O13 Gd1 93.8(17) . . ?
Gd1 O11 H11 116.6 . . ?
Ni3 O11 Gd1 103.5(2) 2_666 . ?
Ni3 O11 Ni2 99.0(2) 2_666 . ?
Ni3 O11 H11 116.6 2_666 . ?
Ni2 O11 Gd1 102.03(19) . . ?
Ni2 O11 H11 116.6 . . ?
C31 O12 Gd1 98.9(17) . . ?
Ni3 O10 Ni2 93.7(2) . 2_666 ?
Ni3 O10 H10 133.2 . . ?
Ni2 O10 H10 133.2 2_666 . ?
Gd1 O9 H9 118.5 . . ?
Ni3 O9 Gd1 101.9(2) . . ?
Ni3 O9 Gd1 102.17(19) 2_666 . ?
Ni3 O9 Ni3 92.8(2) . 2_666 ?
Ni3 O9 H9 118.5 2_666 . ?
Ni3 O9 H9 118.5 . . ?
Gd1 O8 H8 115.8 . . ?
Ni3 O8 Gd1 103.1(2) . . ?
Ni3 O8 Ni1 101.7(2) . . ?
Ni3 O8 H8 115.8 . . ?
Ni1 O8 Gd1 102.7(2) . . ?
Ni1 O8 H8 115.8 . . ?
Ni1 O2 Gd1 105.3(2) . . ?
C7 O2 Gd1 126.2(5) . . ?
C7 O2 Ni1 117.8(5) . . ?
Ni2 O5 Gd1 105.1(2) . . ?
C22 O5 Gd1 124.6(5) . . ?
C22 O5 Ni2 119.7(5) . . ?
C15 O3 Ni1 127.9(5) . . ?
C2 O1 Gd1 116.4(5) . . ?
C2 O1 C1 117.9(7) . . ?
C1 O1 Gd1 125.4(5) . . ?
C30 O6 Ni2 122.0(5) . . ?
C17 O4 Gd1 117.9(4) . . ?
C17 O4 C16 116.6(6) . . ?
C16 O4 Gd1 125.5(5) . . ?
Ni2 O15 H15A 120.0 . . ?
Ni2 O15 H15B 120.0 . . ?
H15A O15 H15B 120.0 . . ?
C9 N1 Ni1 125.7(6) . . ?
C9 N1 C8 116.9(7) . . ?
C8 N1 Ni1 116.5(5) . . ?
C24 N2 Ni2 123.8(6) . . ?
C24 N2 C23 118.5(7) . . ?
C23 N2 Ni2 117.6(5) . . ?
O5 C22 C21 121.5(7) . . ?
O5 C22 C17 119.3(7) . . ?
C21 C22 C17 119.2(7) . . ?
O3 C15 C14 118.5(7) . . ?
O3 C15 C10 122.7(7) . . ?
C14 C15 C10 118.9(7) . . ?
O1 C2 C7 114.0(7) . . ?
O1 C2 C3 124.7(9) . . ?
C3 C2 C7 121.3(8) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 C15 121.3(9) . . ?
C13 C14 H14 119.4 . . ?
C22 C21 C20 118.2(9) . . ?
C22 C21 C23 120.4(7) . . ?
C20 C21 C23 121.2(9) . . ?
O2 C7 C2 119.3(7) . . ?
O2 C7 C6 121.5(8) . . ?
C2 C7 C6 119.2(8) . . ?
O4 C17 C22 113.6(7) . . ?
C18 C17 O4 125.0(8) . . ?
C18 C17 C22 121.4(9) . . ?
C15 C10 C9 125.0(7) . . ?
C11 C10 C15 118.7(8) . . ?
C11 C10 C9 116.2(8) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 C21 120.9(10) . . ?
C19 C20 H20 119.6 . . ?
N1 C9 C10 126.7(7) . . ?
N1 C9 H9A 116.7 . . ?
C10 C9 H9A 116.7 . . ?
C14 C13 H13 120.1 . . ?
C14 C13 C12 119.9(9) . . ?
C12 C13 H13 120.1 . . ?
N2 C24 H24 117.4 . . ?
N2 C24 C25 125.3(8) . . ?
C25 C24 H24 117.4 . . ?
N2 C23 C21 111.5(7) . . ?
N2 C23 H23A 109.3 . . ?
N2 C23 H23B 109.3 . . ?
C21 C23 H23A 109.3 . . ?
C21 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C30 C25 C24 124.5(7) . . ?
C26 C25 C24 116.7(8) . . ?
C26 C25 C30 118.7(8) . . ?
C7 C6 C8 119.0(8) . . ?
C5 C6 C7 118.4(9) . . ?
C5 C6 C8 122.5(9) . . ?
N1 C8 C6 111.6(7) . . ?
N1 C8 H8A 109.3 . . ?
N1 C8 H8B 109.3 . . ?
C6 C8 H8A 109.3 . . ?
C6 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
O6 C30 C25 122.5(8) . . ?
O6 C30 C29 119.4(8) . . ?
C29 C30 C25 118.1(8) . . ?
C2 C3 H3 120.9 . . ?
C34 C3 C2 118.1(10) . . ?
C34 C3 H3 120.9 . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.4(9) . . ?
C27 C26 H26 119.3 . . ?
C20 C19 H19 119.5 . . ?
C18 C19 C20 121.1(9) . . ?
C18 C19 H19 119.5 . . ?
C6 C5 H5 119.0 . . ?
C34 C5 C6 121.9(10) . . ?
C34 C5 H5 119.0 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.2(10) . . ?
C19 C18 H18 120.4 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.9(9) . . ?
C28 C27 H27 120.1 . . ?
C13 C12 H12 120.2 . . ?
C11 C12 C13 119.6(9) . . ?
C11 C12 H12 120.2 . . ?
C30 C29 H29 119.1 . . ?
C28 C29 C30 121.8(9) . . ?
C28 C29 H29 119.1 . . ?
C10 C11 H11A 119.2 . . ?
C12 C11 C10 121.6(9) . . ?
C12 C11 H11A 119.2 . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C3 C34 H34 119.5 . . ?
C5 C34 C3 121.0(9) . . ?
C5 C34 H34 119.5 . . ?
C27 C28 C29 119.9(10) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
Ni3 O7 Ni1 92.79(19) . . ?
Ni3 O7 H7A 113.1 . . ?
Ni3 O7 H7B 113.1 . . ?
Ni1 O7 H7A 113.1 . . ?
Ni1 O7 H7B 113.1 . . ?
H7A O7 H7B 110.5 . . ?
Ni1 O14A H14A 120.0 . . ?
Ni1 O14A H14B 120.0 . . ?
H14A O14A H14B 120.0 . . ?
Ni1 O14 H14C 112.9 . . ?
C33 O14 Ni1 131(2) . . ?
C33 O14 H14C 109.5 . . ?
O13 C31 Gd1 62.7(15) . . ?
O13 C31 C32 115(2) . . ?
O12 C31 Gd1 58.0(15) . . ?
O12 C31 O13 120(3) . . ?
O12 C31 C32 125(2) . . ?
C32 C31 Gd1 171(3) . . ?
O13A C31A C32A 121(2) . . ?
O12A C31A O13A 123(2) . . ?
O12A C31A C32A 116(2) . . ?
C31A O12A Gd1 138.7(19) . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
O14 C33 H33A 109.5 . . ?
O14 C33 H33B 109.5 . . ?
O14 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
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 Ni3 3.453(5) . ?
Gd1 O13 2.700(18) . ?
Gd1 O11 2.382(5) . ?
Gd1 O12 2.60(3) . ?
Gd1 O9 2.385(5) . ?
Gd1 O8 2.382(6) . ?
Gd1 O2 2.321(5) . ?
Gd1 O5 2.321(6) . ?
Gd1 O1 2.624(6) . ?
Gd1 O4 2.549(6) . ?
Gd1 C31 3.03(3) . ?
Gd1 O12A 2.27(2) . ?
Ni3 Gd1 3.471(4) 2_666 ?
Ni3 Ni3 2.983(5) 2_666 ?
Ni3 O11 2.030(5) 2_666 ?
Ni3 O10 2.134(6) . ?
Ni3 O9 2.051(6) . ?
Ni3 O9 2.068(5) 2_666 ?
Ni3 O8 2.017(5) . ?
Ni3 O7 2.169(5) . ?
Ni1 O8 2.061(5) . ?
Ni1 O2 2.047(6) . ?
Ni1 O3 1.995(6) . ?
Ni1 N1 1.991(7) . ?
Ni1 O7 2.200(5) . ?
Ni1 O14A 2.13(2) . ?
Ni1 O14 2.10(2) . ?
Ni2 O11 2.076(6) . ?
Ni2 O10 2.145(5) 2_666 ?
Ni2 O5 2.046(5) . ?
Ni2 O6 1.983(5) . ?
Ni2 O15 2.087(6) . ?
Ni2 N2 1.997(7) . ?
O13 C31 1.216(19) . ?
O11 Ni3 2.030(5) 2_666 ?
O11 H11 1.0000 . ?
O12 C31 1.20(2) . ?
O10 Ni2 2.145(5) 2_666 ?
O10 H10 0.9500 . ?
O9 Ni3 2.068(5) 2_666 ?
O9 H9 1.0000 . ?
O8 H8 1.0000 . ?
O2 C7 1.340(9) . ?
O5 C22 1.348(9) . ?
O3 C15 1.336(9) . ?
O1 C2 1.378(9) . ?
O1 C1 1.419(10) . ?
O6 C30 1.327(9) . ?
O4 C17 1.377(10) . ?
O4 C16 1.436(9) . ?
O15 H15A 0.9500 . ?
O15 H15B 0.9500 . ?
N1 C9 1.279(10) . ?
N1 C8 1.472(11) . ?
N2 C24 1.289(10) . ?
N2 C23 1.462(10) . ?
C22 C21 1.394(11) . ?
C22 C17 1.397(11) . ?
C15 C14 1.390(11) . ?
C15 C10 1.399(11) . ?
C2 C7 1.398(12) . ?
C2 C3 1.386(11) . ?
C14 H14 0.9500 . ?
C14 C13 1.370(12) . ?
C21 C20 1.402(12) . ?
C21 C23 1.532(12) . ?
C7 C6 1.400(11) . ?
C17 C18 1.373(11) . ?
C10 C9 1.455(12) . ?
C10 C11 1.393(11) . ?
C20 H20 0.9500 . ?
C20 C19 1.371(14) . ?
C9 H9A 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.385(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.442(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C25 C30 1.415(11) . ?
C25 C26 1.406(11) . ?
C6 C8 1.499(13) . ?
C6 C5 1.374(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C30 C29 1.384(11) . ?
C3 H3 0.9500 . ?
C3 C34 1.379(14) . ?
C26 H26 0.9500 . ?
C26 C27 1.363(13) . ?
C19 H19 0.9500 . ?
C19 C18 1.361(14) . ?
C5 H5 0.9500 . ?
C5 C34 1.364(15) . ?
C18 H18 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.377(14) . ?
C12 H12 0.9500 . ?
C12 C11 1.362(13) . ?
C29 H29 0.9500 . ?
C29 C28 1.379(12) . ?
C11 H11A 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C34 H34 0.9500 . ?
C28 H28 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C31 1.52(2) . ?
O7 H7A 0.9900 . ?
O7 H7B 0.9900 . ?
O14A H14A 0.9500 . ?
O14A H14B 0.9500 . ?
O14 H14C 0.8400 . ?
O14 C33 1.37(3) . ?
C31A O13A 1.221(18) . ?
C31A O12A 1.22(2) . ?
C31A C32A 1.521(19) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
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
Gd1 O13 C31 O12 11(5) . . . . ?
Gd1 O13 C31 C32 -171(4) . . . . ?
Gd1 O12 C31 O13 -11(5) . . . . ?
Gd1 O12 C31 C32 171(4) . . . . ?
Gd1 O2 C7 C2 -6.7(9) . . . . ?
Gd1 O2 C7 C6 173.4(5) . . . . ?
Gd1 O5 C22 C21 178.2(6) . . . . ?
Gd1 O5 C22 C17 -0.1(10) . . . . ?
Gd1 O1 C2 C7 4.0(8) . . . . ?
Gd1 O1 C2 C3 -175.8(6) . . . . ?
Gd1 O4 C17 C22 3.6(8) . . . . ?
Gd1 O4 C17 C18 -177.7(7) . . . . ?
Ni1 O2 C7 C2 132.4(6) . . . . ?
Ni1 O2 C7 C6 -47.5(8) . . . . ?
Ni1 O3 C15 C14 -175.7(5) . . . . ?
Ni1 O3 C15 C10 5.0(10) . . . . ?
Ni1 N1 C9 C10 6.2(13) . . . . ?
Ni1 N1 C8 C6 -57.5(9) . . . . ?
Ni2 O5 C22 C21 -42.6(9) . . . . ?
Ni2 O5 C22 C17 139.0(6) . . . . ?
Ni2 O6 C30 C25 31.3(10) . . . . ?
Ni2 O6 C30 C29 -149.3(6) . . . . ?
Ni2 N2 C24 C25 -4.5(12) . . . . ?
Ni2 N2 C23 C21 -55.8(8) . . . . ?
O2 C7 C6 C8 -1.8(11) . . . . ?
O2 C7 C6 C5 179.9(7) . . . . ?
O5 C22 C21 C20 -179.9(7) . . . . ?
O5 C22 C21 C23 -4.1(12) . . . . ?
O5 C22 C17 O4 -2.4(11) . . . . ?
O5 C22 C17 C18 178.8(7) . . . . ?
O3 C15 C14 C13 -178.4(7) . . . . ?
O3 C15 C10 C9 -2.0(13) . . . . ?
O3 C15 C10 C11 177.1(8) . . . . ?
O1 C2 C7 O2 0.9(10) . . . . ?
O1 C2 C7 C6 -179.2(6) . . . . ?
O1 C2 C3 C34 179.2(8) . . . . ?
O6 C30 C29 C28 176.2(9) . . . . ?
O4 C17 C18 C19 -178.4(8) . . . . ?
N2 C24 C25 C30 -12.9(14) . . . . ?
N2 C24 C25 C26 163.3(8) . . . . ?
C22 C21 C20 C19 2.0(14) . . . . ?
C22 C21 C23 N2 57.4(10) . . . . ?
C22 C17 C18 C19 0.2(14) . . . . ?
C15 C14 C13 C12 0.3(14) . . . . ?
C15 C10 C9 N1 -4.0(14) . . . . ?
C15 C10 C11 C12 2.5(14) . . . . ?
C2 C7 C6 C8 178.4(7) . . . . ?
C2 C7 C6 C5 0.0(11) . . . . ?
C2 C3 C34 C5 -0.2(15) . . . . ?
C14 C15 C10 C9 178.7(8) . . . . ?
C14 C15 C10 C11 -2.2(12) . . . . ?
C14 C13 C12 C11 0.0(15) . . . . ?
C21 C22 C17 O4 179.3(7) . . . . ?
C21 C22 C17 C18 0.5(12) . . . . ?
C21 C20 C19 C18 -1.3(16) . . . . ?
C7 C2 C3 C34 -0.6(13) . . . . ?
C7 C6 C8 N1 59.1(10) . . . . ?
C7 C6 C5 C34 -0.8(14) . . . . ?
C17 C22 C21 C20 -1.5(12) . . . . ?
C17 C22 C21 C23 174.3(7) . . . . ?
C10 C15 C14 C13 0.9(12) . . . . ?
C20 C21 C23 N2 -126.9(9) . . . . ?
C20 C19 C18 C17 0.2(15) . . . . ?
C9 N1 C8 C6 132.9(8) . . . . ?
C9 C10 C11 C12 -178.3(9) . . . . ?
C13 C12 C11 C10 -1.4(16) . . . . ?
C24 N2 C23 C21 121.6(8) . . . . ?
C24 C25 C30 O6 -2.0(13) . . . . ?
C24 C25 C30 C29 178.7(8) . . . . ?
C24 C25 C26 C27 -176.0(9) . . . . ?
C23 N2 C24 C25 178.4(8) . . . . ?
C23 C21 C20 C19 -173.8(9) . . . . ?
C25 C30 C29 C28 -4.5(14) . . . . ?
C25 C26 C27 C28 -1.5(15) . . . . ?
C6 C5 C34 C3 0.9(17) . . . . ?
C8 N1 C9 C10 174.7(8) . . . . ?
C8 C6 C5 C34 -179.0(9) . . . . ?
C30 C25 C26 C27 0.4(14) . . . . ?
C30 C29 C28 C27 3.4(15) . . . . ?
C3 C2 C7 O2 -179.2(7) . . . . ?
C3 C2 C7 C6 0.6(11) . . . . ?
C26 C25 C30 O6 -178.1(8) . . . . ?
C26 C25 C30 C29 2.5(12) . . . . ?
C26 C27 C28 C29 -0.3(16) . . . . ?
C5 C6 C8 N1 -122.7(9) . . . . ?
C1 O1 C2 C7 178.2(7) . . . . ?
C1 O1 C2 C3 -1.6(12) . . . . ?
C11 C10 C9 N1 176.9(9) . . . . ?
C16 O4 C17 C22 -175.2(7) . . . . ?
C16 O4 C17 C18 3.5(12) . . . . ?
O13A C31A O12A Gd1 -3(9) . . . . ?
C32A C31A O12A Gd1 173(2) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.910 -0.410 -0.410 447.4 113.6 '8 H2O'
2 -0.024 0.240 0.687 9.1 0.0 ?
3 0.024 0.760 0.313 9.1 0.0 ?
