#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:36:40 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229378 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/48/7044818.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_7044818
loop_
_publ_author_name
'Dong, Hui-Ming'
'Zhang, Zhi-Chao'
'Li, Hai-Yan'
'Liu, Zhong-Yi'
'Yang, En-Cui'
'Zhao, Xiao-Jun'
_publ_section_title
;
 High-nuclear heterometallic oxime clusters assembled from triangular
 subunits: solvothermal syntheses, crystal structures and magnetic
 properties.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              169
_journal_page_last               179
_journal_paper_doi               10.1039/c7dt03692b
_journal_volume                  47
_journal_year                    2017
_chemical_formula_sum            'C96 H128 Gd8 N68 Ni6 O54'
_chemical_formula_weight         4708.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-03-10 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                108.147(2)
_cell_angle_beta                 97.822(3)
_cell_angle_gamma                99.020(3)
_cell_formula_units_Z            1
_cell_length_a                   13.693(2)
_cell_length_b                   17.018(2)
_cell_length_c                   18.075(3)
_cell_measurement_reflns_used    5510
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.23
_cell_volume                     3875.5(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.1179
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20019
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         1.536
_exptl_absorpt_coefficient_mu    4.182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_density_meas      ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2292
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.520
_exptl_transmission_factor_min   0.488
_platon_squeeze_details          ' ? '
_refine_diff_density_max         4.458
_refine_diff_density_min         -3.162
_refine_diff_density_rms         0.291
_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     904
_refine_ls_number_reflns         13531
_refine_ls_number_restraints     230
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.0959P)²] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.1973
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7649
_reflns_number_total             13531
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03692b2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7044813--7044818.cif.
;
_cod_database_code               7044818
_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_min   0.488
_shelx_estimated_absorpt_t_max   0.520
_shelxl_version_number           2013-2
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 0.59969(5) -0.00721(4) 0.64989(4) 0.0252(2) Uani 1 1 d . . . . .
Gd2 Gd 0.56864(5) 0.12511(4) 0.53465(4) 0.0258(2) Uani 1 1 d . . . . .
Gd3 Gd 0.55505(5) -0.23937(4) 0.57315(4) 0.0284(2) Uani 1 1 d . . . . .
Gd4 Gd 0.78531(6) 0.18945(4) 0.69500(4) 0.0307(2) Uani 1 1 d . . . . .
Ni1 Ni 0.67630(15) 0.34657(11) 0.61008(11) 0.0332(5) Uani 1 1 d . . . . .
Ni2 Ni 0.69734(14) 0.00101(11) 0.85055(11) 0.0313(5) Uani 1 1 d . . . . .
Ni3 Ni 0.80318(19) 0.38246(13) 0.87353(12) 0.0537(7) Uani 1 1 d . . . . .
O1 O 0.6019(7) -0.1151(5) 0.5312(5) 0.028(2) Uani 1 1 d . . . . .
O2 O 0.6953(7) 0.0637(5) 0.5784(5) 0.025(2) Uani 1 1 d . . . . .
O3 O 0.5373(7) -0.0168(5) 0.4359(5) 0.029(2) Uani 1 1 d . . . . .
O4 O 0.6122(7) 0.1486(5) 0.6780(5) 0.032(2) Uani 1 1 d . . . . .
H4A H 0.6053 0.1866 0.7194 0.047 Uiso 1 1 d R U . . .
O5 O 0.4515(7) -0.1400(6) 0.5952(5) 0.034(2) Uani 1 1 d . . . . .
H5A H 0.4415 -0.1250 0.5546 0.051 Uiso 1 1 d R U . . .
O6 O 0.4140(8) -0.3350(6) 0.5597(6) 0.041(3) Uani 1 1 d . . . . .
O7 O 0.6530(7) -0.1201(6) 0.6789(5) 0.033(2) Uani 1 1 d . U . . .
O8 O 0.5097(8) 0.0248(6) 0.7500(6) 0.043(3) Uani 1 1 d . . . . .
O9 O 0.7673(7) 0.0625(6) 0.7233(5) 0.032(2) Uani 1 1 d . . . . .
O10 O 0.8684(9) 0.2284(7) 0.8280(6) 0.054(3) Uani 1 1 d . . . . .
O11 O 0.7583(8) 0.3214(6) 0.7681(6) 0.042(3) Uani 1 1 d . U . . .
O12 O 0.7238(7) 0.2362(6) 0.5878(5) 0.031(2) Uani 1 1 d . . . . .
H12A H 0.7797 0.2343 0.5725 0.047 Uiso 1 1 d R U . . .
O13 O 0.5354(7) 0.2644(6) 0.5690(6) 0.031(2) Uani 1 1 d . . . . .
O14 O 0.6199(10) -0.3704(7) 0.5579(7) 0.053(3) Uani 1 1 d . . . . .
O15 O 0.7303(9) -0.2596(8) 0.5690(8) 0.063(4) Uani 1 1 d . . . . .
O16 O 0.7819(12) -0.3752(10) 0.5651(11) 0.115(7) Uani 1 1 d . . . . .
O17 O 0.9382(9) 0.1460(7) 0.6555(7) 0.058(3) Uani 1 1 d . . . . .
O18 O 0.9490(9) 0.2825(8) 0.6945(9) 0.073(4) Uani 1 1 d . . . . .
O19 O 1.0796(16) 0.2304(13) 0.6732(19) 0.193(13) Uani 1 1 d . . . . .
N1 N 0.1812(10) -0.4209(8) 0.3766(7) 0.042(3) Uani 1 1 d . . . . .
N2 N 0.0072(11) -0.5290(12) 0.3774(9) 0.077(6) Uani 1 1 d . . . . .
N3 N 0.3318(9) -0.3620(7) 0.4982(7) 0.031(3) Uani 1 1 d . . . . .
N4 N 0.2485(11) -0.4239(9) 0.5765(8) 0.055(4) Uani 1 1 d . . . . .
H4C H 0.2992 -0.4027 0.6174 0.066 Uiso 1 1 calc R U . . .
H4B H 0.1932 -0.4558 0.5797 0.066 Uiso 1 1 calc R U . . .
N5 N 0.6102(10) -0.0740(8) 0.8997(7) 0.043(4) Uani 1 1 d . . . . .
N6 N 0.5025(14) -0.1952(11) 0.9509(10) 0.076(5) Uani 1 1 d . . . . .
N7 N 0.6383(8) -0.1081(7) 0.7575(6) 0.027(3) Uani 1 1 d . U . . .
N8 N 0.5453(10) -0.2422(7) 0.7061(7) 0.042(3) Uani 1 1 d . . . . .
H8 H 0.5173 -0.2887 0.7134 0.050 Uiso 1 1 calc R U . . .
N9 N 0.7294(10) 0.1176(8) 0.9429(7) 0.043(4) Uani 1 1 d . . . . .
N10 N 0.7606(11) 0.2845(9) 1.0486(8) 0.054(4) Uani 1 1 d . . . . .
N11 N 0.5870(9) 0.0582(8) 0.8156(7) 0.037(3) Uani 1 1 d . . . . .
N12 N 0.5266(10) 0.1824(8) 0.8379(8) 0.051(4) Uani 1 1 d . . . . .
H12C H 0.4782 0.1593 0.7954 0.062 Uiso 1 1 calc R U . . .
H12B H 0.5326 0.2354 0.8679 0.062 Uiso 1 1 calc R U . . .
N13 N 0.8264(9) -0.0388(6) 0.8894(7) 0.033(3) Uani 1 1 d . . . . .
N14 N 1.0049(12) -0.0959(10) 0.9174(9) 0.063(4) Uani 1 1 d . U . . .
N15 N 0.7994(8) 0.0401(6) 0.7890(6) 0.020(2) Uani 1 1 d . U . . .
N16 N 0.9443(14) 0.0161(12) 0.7393(10) 0.090(6) Uani 1 1 d . U . . .
H16A H 0.9304 0.0401 0.7036 0.109 Uiso 1 1 calc R U . . .
H16B H 0.9992 -0.0046 0.7420 0.109 Uiso 1 1 calc R U . . .
N17 N 0.8629(11) 0.4380(8) 0.9818(8) 0.052(4) Uani 1 1 d . . . . .
N18 N 0.9801(12) 0.5064(10) 1.1368(9) 0.063(4) Uani 1 1 d . . . . .
N19 N 0.8705(11) 0.3015(8) 0.8837(8) 0.053(4) Uani 1 1 d . . . . .
N20 N 1.0000(12) 0.2675(9) 0.9610(9) 0.072(5) Uani 1 1 d . . . . .
H20A H 0.9984 0.2201 0.9226 0.086 Uiso 1 1 calc R U . . .
H20B H 1.0426 0.2817 1.0064 0.086 Uiso 1 1 calc R U . . .
N21 N 0.6133(10) 0.4520(7) 0.6574(8) 0.042(3) Uani 1 1 d . . . . .
N22 N 0.5193(13) 0.5760(8) 0.7346(9) 0.062(5) Uani 1 1 d . . . . .
N23 N 0.6956(10) 0.3613(7) 0.7272(7) 0.036(3) Uani 1 1 d . . . . .
N24 N 0.7264(11) 0.4597(8) 0.8552(7) 0.049(4) Uani 1 1 d . . . . .
H24 H 0.7184 0.5052 0.8916 0.059 Uiso 1 1 calc R U . . .
N25 N 0.2664(8) 0.3555(6) 0.6155(6) 0.094(3) Uani 0.303(13) 1 d D U P A 1
C32 C 0.2077(10) 0.4101(9) 0.6405(10) 0.094(3) Uani 0.303(13) 1 d D U P A 1
H32 H 0.1536 0.4144 0.6041 0.113 Uiso 0.303(13) 1 calc R U P A 1
C31 C 0.2256(12) 0.4585(10) 0.7168(10) 0.095(3) Uani 0.303(13) 1 d D U P A 1
H31 H 0.1840 0.4975 0.7348 0.113 Uiso 0.303(13) 1 calc R U P A 1
N26 N 0.3016(12) 0.4526(9) 0.7679(8) 0.095(3) Uani 0.303(13) 1 d D U P A 1
C33 C 0.3601(9) 0.3980(6) 0.7429(5) 0.095(3) Uani 0.303(13) 1 d D U P A 1
H33 H 0.4143 0.3937 0.7792 0.113 Uiso 0.303(13) 1 calc R U P A 1
C34 C 0.3422(6) 0.3495(4) 0.6665(5) 0.094(3) Uani 0.303(13) 1 d D U P A 1
C32' C 0.3004(10) 0.3910(5) 0.6183(7) 0.094(3) Uani 0.697(13) 1 d D U P A 2
H32' H 0.3297 0.4001 0.5761 0.113 Uiso 0.697(13) 1 calc R U P A 2
N25' N 0.2156(9) 0.4175(5) 0.6329(7) 0.094(3) Uani 0.697(13) 1 d D U P A 2
C31' C 0.1759(8) 0.4040(5) 0.6922(8) 0.095(3) Uani 0.697(13) 1 d D U P A 2
H31' H 0.1158 0.4226 0.7030 0.113 Uiso 0.697(13) 1 calc R U P A 2
C33' C 0.2194(10) 0.3648(5) 0.7366(7) 0.095(3) Uani 0.697(13) 1 d D U P A 2
H33' H 0.1901 0.3556 0.7787 0.113 Uiso 0.697(13) 1 calc R U P A 2
N26' N 0.3041(9) 0.3382(5) 0.7221(7) 0.095(3) Uani 0.697(13) 1 d D U P A 2
C34' C 0.3436(7) 0.3518(5) 0.6626(8) 0.094(3) Uani 0.697(13) 1 d D U P A 2
N27 N 0.4552(14) 0.3006(12) 0.5767(11) 0.080(5) Uani 1 1 d . . . . .
N28 N 0.4749(13) 0.2924(10) 0.7098(9) 0.081(6) Uani 1 1 d . . . . .
H28A H 0.5298 0.2718 0.7054 0.098 Uiso 1 1 calc R U . . .
H28B H 0.4513 0.3010 0.7539 0.098 Uiso 1 1 calc R U . . .
N29 N 0.7064(14) -0.3380(11) 0.5637(12) 0.078(5) Uani 1 1 d . . . . .
N30 N 0.9893(15) 0.2160(13) 0.6715(12) 0.085(6) Uani 1 1 d . . . . .
C1 C 0.1044(13) -0.4524(11) 0.3150(10) 0.053(5) Uani 1 1 d . . . . .
H1 H 0.1085 -0.4371 0.2690 0.064 Uiso 1 1 calc R U . . .
C2 C 0.0183(14) -0.5069(12) 0.3159(11) 0.069(7) Uani 1 1 d . . . . .
H2 H -0.0342 -0.5288 0.2702 0.083 Uiso 1 1 calc R U . . .
C3 C 0.0826(12) -0.4977(14) 0.4396(11) 0.065(6) Uani 1 1 d . . . . .
H3 H 0.0764 -0.5125 0.4855 0.078 Uiso 1 1 calc R U . . .
C4 C 0.1691(11) -0.4446(11) 0.4402(9) 0.042(4) Uani 1 1 d . . . . .
C5 C 0.2555(12) -0.4071(9) 0.5080(9) 0.036(4) Uani 1 1 d . . . . .
C6 C 0.5434(16) -0.1157(14) 0.9994(11) 0.066(6) Uani 1 1 d . . . . .
H6 H 0.5346 -0.1006 1.0529 0.079 Uiso 1 1 calc R U . . .
C7 C 0.5984(13) -0.0534(12) 0.9764(11) 0.053(5) Uani 1 1 d . . . . .
H7 H 0.6265 0.0018 1.0135 0.063 Uiso 1 1 calc R U . . .
C8 C 0.5179(15) -0.2113(12) 0.8755(11) 0.064(6) Uani 1 1 d . . . . .
H8A H 0.4899 -0.2664 0.8382 0.076 Uiso 1 1 calc R U . . .
C9 C 0.5719(12) -0.1526(9) 0.8493(9) 0.036(4) Uani 1 1 d . . . . .
C10 C 0.5837(12) -0.1711(10) 0.7671(9) 0.041(4) Uani 1 1 d . U . . .
C11 C 0.8382(12) -0.0787(10) 0.9412(9) 0.047(5) Uani 1 1 d . . . . .
H11 H 0.7870 -0.0890 0.9697 0.057 Uiso 1 1 calc R U . . .
C12 C 0.9311(14) -0.1057(11) 0.9524(10) 0.055(5) Uani 1 1 d . U . . .
H12 H 0.9389 -0.1340 0.9899 0.066 Uiso 1 1 calc R U . . .
C13 C 0.9880(15) -0.0537(12) 0.8640(11) 0.063(5) Uani 1 1 d . U . . .
H13 H 1.0389 -0.0436 0.8352 0.075 Uiso 1 1 calc R U . . .
C14 C 0.9010(12) -0.0263(11) 0.8514(10) 0.045(4) Uani 1 1 d . . . . .
C15 C 0.8807(12) 0.0109(10) 0.7904(9) 0.041(4) Uani 1 1 d . U . . .
C16 C 0.7990(13) 0.1475(11) 1.0094(9) 0.047(4) Uani 1 1 d . . . . .
H16 H 0.8397 0.1114 1.0221 0.057 Uiso 1 1 calc R U . . .
C17 C 0.8135(13) 0.2286(12) 1.0599(10) 0.056(5) Uani 1 1 d . . . . .
H17 H 0.8648 0.2463 1.1062 0.068 Uiso 1 1 calc R U . . .
C18 C 0.6891(14) 0.2561(12) 0.9827(10) 0.056(5) Uani 1 1 d . . . . .
H18 H 0.6480 0.2925 0.9713 0.067 Uiso 1 1 calc R U . . .
C19 C 0.6745(12) 0.1734(10) 0.9307(8) 0.039(4) Uani 1 1 d . . . . .
C20 C 0.5914(12) 0.1366(10) 0.8571(9) 0.038(4) Uani 1 1 d . . . . .
C21 C 0.9120(17) 0.5455(13) 1.1109(12) 0.073(6) Uani 1 1 d . . . . .
H21 H 0.9024 0.5972 1.1457 0.087 Uiso 1 1 calc R U . . .
C22 C 0.8523(17) 0.5098(12) 1.0298(12) 0.071(6) Uani 1 1 d . . . . .
H22 H 0.8057 0.5392 1.0122 0.085 Uiso 1 1 calc R U . . .
C23 C 0.9922(13) 0.4314(11) 1.0837(10) 0.050(4) Uani 1 1 d . U . . .
H23 H 1.0408 0.4025 1.0995 0.060 Uiso 1 1 calc R U . . .
C24 C 0.9333(15) 0.3982(11) 1.0072(11) 0.064(6) Uani 1 1 d . . . . .
C25 C 0.9366(14) 0.3187(10) 0.9503(9) 0.047(5) Uani 1 1 d . . . . .
C26 C 0.5566(11) 0.4872(9) 0.6189(9) 0.036(4) Uani 1 1 d . . . . .
H26 H 0.5464 0.4679 0.5625 0.043 Uiso 1 1 calc R U . . .
C27 C 0.5108(12) 0.5511(10) 0.6559(10) 0.044(4) Uani 1 1 d . . . . .
H27 H 0.4736 0.5772 0.6257 0.053 Uiso 1 1 calc R U . . .
C28 C 0.5773(13) 0.5406(11) 0.7768(11) 0.056(5) Uani 1 1 d . . . . .
H28 H 0.5848 0.5588 0.8329 0.067 Uiso 1 1 calc R U . . .
C29 C 0.6253(12) 0.4787(8) 0.7390(8) 0.032(4) Uani 1 1 d . . . . .
C30 C 0.6863(12) 0.4339(10) 0.7781(9) 0.040(4) Uani 1 1 d . U . . .
C35 C 0.4268(11) 0.3109(11) 0.6485(12) 0.077(7) Uani 1 1 d D . . . .
C36 C 0.6907(11) -0.1147(9) 0.4968(8) 0.031(4) Uani 1 1 d . . . . .
H36A H 0.6849 -0.1715 0.4575 0.037 Uiso 1 1 calc R U . . .
H36B H 0.7499 -0.1047 0.5393 0.037 Uiso 1 1 calc R U . . .
C37 C 0.7529(13) 0.0379(10) 0.5196(9) 0.045(4) Uani 1 1 d . . . . .
H37A H 0.8212 0.0383 0.5462 0.054 Uiso 1 1 calc R U . . .
H37B H 0.7603 0.0804 0.4926 0.054 Uiso 1 1 calc R U . . .
C38 C 0.7106(11) -0.0494(9) 0.4562(9) 0.036(4) Uani 1 1 d . . . . .
C39 C 0.6163(10) -0.0524(9) 0.3989(7) 0.027(3) Uani 1 1 d . . . . .
H39A H 0.6366 -0.0216 0.3633 0.032 Uiso 1 1 calc R U . . .
H39B H 0.5876 -0.1121 0.3655 0.032 Uiso 1 1 calc R U . . .
C40 C 0.7890(13) -0.0768(11) 0.4087(10) 0.047(4) Uani 1 1 d . . . . .
H40A H 0.8410 -0.0906 0.4435 0.057 Uiso 1 1 calc R U . . .
H40B H 0.7562 -0.1301 0.3649 0.057 Uiso 1 1 calc R U . . .
C41 C 0.8413(18) -0.0202(15) 0.3738(13) 0.093(8) Uani 1 1 d . . . . .
H41A H 0.7931 0.0077 0.3518 0.140 Uiso 1 1 calc R U . . .
H41B H 0.8715 -0.0527 0.3314 0.140 Uiso 1 1 calc R U . . .
H41C H 0.8944 0.0227 0.4148 0.140 Uiso 1 1 calc R U . . .
C42 C 0.3421(18) -0.1566(16) 0.6067(15) 0.104(8) Uani 1 1 d . U . . .
H42A H 0.3014 -0.2038 0.5610 0.156 Uiso 1 1 calc R U . . .
H42B H 0.3147 -0.1058 0.6114 0.156 Uiso 1 1 calc R U . . .
H42C H 0.3403 -0.1707 0.6552 0.156 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
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
O8 Gd1 O7 95.6(3) . .
O8 Gd1 O1 141.5(3) . .
O7 Gd1 O1 70.2(3) . .
O8 Gd1 O9 100.2(3) . .
O7 Gd1 O9 80.3(3) . .
O1 Gd1 O9 111.6(3) . .
O8 Gd1 O2 139.0(3) . .
O7 Gd1 O2 119.0(3) . .
O1 Gd1 O2 75.4(3) . .
O9 Gd1 O2 67.7(3) . .
O8 Gd1 O3 87.9(3) . 2_656
O7 Gd1 O3 138.8(3) . 2_656
O1 Gd1 O3 81.7(3) . 2_656
O9 Gd1 O3 139.5(3) . 2_656
O2 Gd1 O3 80.1(3) . 2_656
O8 Gd1 O4 78.9(3) . .
O7 Gd1 O4 151.2(3) . .
O1 Gd1 O4 130.0(3) . .
O9 Gd1 O4 73.1(3) . .
O2 Gd1 O4 60.2(3) . .
O3 Gd1 O4 69.7(3) 2_656 .
O8 Gd1 O5 80.5(3) . .
O7 Gd1 O5 70.8(3) . .
O1 Gd1 O5 61.1(3) . .
O9 Gd1 O5 150.9(3) . .
O2 Gd1 O5 129.3(3) . .
O3 Gd1 O5 69.4(3) 2_656 .
O4 Gd1 O5 134.5(3) . .
O8 Gd1 N11 27.9(3) . .
O7 Gd1 N11 86.2(3) . .
O1 Gd1 N11 154.2(3) . .
O9 Gd1 N11 72.8(3) . .
O2 Gd1 N11 127.1(3) . .
O3 Gd1 N11 112.0(3) 2_656 .
O4 Gd1 N11 75.8(3) . .
O5 Gd1 N11 102.0(3) . .
O8 Gd1 Gd2 109.7(2) . 2_656
O7 Gd1 Gd2 98.4(2) . 2_656
O1 Gd1 Gd2 42.5(2) . 2_656
O9 Gd1 Gd2 150.0(2) . 2_656
O2 Gd1 Gd2 87.62(19) . 2_656
O3 Gd1 Gd2 43.1(2) 2_656 2_656
O4 Gd1 Gd2 110.13(19) . 2_656
O5 Gd1 Gd2 42.7(2) . 2_656
N11 Gd1 Gd2 137.3(2) . 2_656
O2 Gd2 O13 135.5(3) . .
O2 Gd2 O3 82.3(3) . 2_656
O13 Gd2 O3 119.8(3) . 2_656
O2 Gd2 O5 121.6(3) . 2_656
O13 Gd2 O5 80.5(3) . 2_656
O3 Gd2 O5 123.1(3) 2_656 2_656
O2 Gd2 O1 151.3(3) . 2_656
O13 Gd2 O1 71.8(3) . 2_656
O3 Gd2 O1 73.7(3) 2_656 2_656
O5 Gd2 O1 63.1(3) 2_656 2_656
O2 Gd2 O3 75.4(3) . .
O13 Gd2 O3 147.6(3) . .
O3 Gd2 O3 64.8(4) 2_656 .
O5 Gd2 O3 72.5(3) 2_656 .
O1 Gd2 O3 80.1(3) 2_656 .
O2 Gd2 O12 72.8(3) . .
O13 Gd2 O12 67.4(3) . .
O3 Gd2 O12 143.2(3) 2_656 .
O5 Gd2 O12 93.3(3) 2_656 .
O1 Gd2 O12 135.7(3) 2_656 .
O3 Gd2 O12 130.5(3) . .
O2 Gd2 O4 61.8(3) . .
O13 Gd2 O4 87.9(3) . .
O3 Gd2 O4 71.0(3) 2_656 .
O5 Gd2 O4 165.1(3) 2_656 .
O1 Gd2 O4 122.0(3) 2_656 .
O3 Gd2 O4 121.2(3) . .
O12 Gd2 O4 73.5(3) . .
O2 Gd2 Gd1 118.1(2) . 2_656
O13 Gd2 Gd1 105.1(2) . 2_656
O3 Gd2 Gd1 76.1(2) 2_656 2_656
O5 Gd2 Gd1 47.0(2) 2_656 2_656
O1 Gd2 Gd1 41.0(2) 2_656 2_656
O3 Gd2 Gd1 42.84(19) . 2_656
O12 Gd2 Gd1 139.7(2) . 2_656
O4 Gd2 Gd1 146.8(2) . 2_656
O2 Gd2 Gd3 158.2(2) . 2_656
O13 Gd2 Gd3 45.5(2) . 2_656
O3 Gd2 Gd3 117.0(2) 2_656 2_656
O5 Gd2 Gd3 40.3(2) 2_656 2_656
O1 Gd2 Gd3 43.5(2) 2_656 2_656
O3 Gd2 Gd3 102.51(19) . 2_656
O12 Gd2 Gd3 93.8(2) . 2_656
O4 Gd2 Gd3 131.9(2) . 2_656
Gd1 Gd2 Gd3 61.681(19) 2_656 2_656
O6 Gd3 O5 85.4(4) . .
O6 Gd3 O7 134.4(4) . .
O5 Gd3 O7 75.1(3) . .
O6 Gd3 N8 73.7(4) . .
O5 Gd3 N8 87.0(4) . .
O7 Gd3 N8 64.6(4) . .
O6 Gd3 O14 77.8(4) . .
O5 Gd3 O14 162.5(4) . .
O7 Gd3 O14 113.7(4) . .
N8 Gd3 O14 83.8(4) . .
O6 Gd3 O1 137.0(3) . .
O5 Gd3 O1 63.3(3) . .
O7 Gd3 O1 67.5(3) . .
N8 Gd3 O1 128.6(3) . .
O14 Gd3 O1 133.5(3) . .
O6 Gd3 O15 129.4(4) . .
O5 Gd3 O15 145.1(4) . .
O7 Gd3 O15 77.0(4) . .
N8 Gd3 O15 99.5(4) . .
O14 Gd3 O15 51.6(4) . .
O1 Gd3 O15 86.9(4) . .
O6 Gd3 N27 88.9(5) . 2_656
O5 Gd3 N27 107.4(5) . 2_656
O7 Gd3 N27 136.0(5) . 2_656
N8 Gd3 N27 156.6(5) . 2_656
O14 Gd3 N27 77.3(5) . 2_656
O1 Gd3 N27 74.7(4) . 2_656
O15 Gd3 N27 79.3(5) . 2_656
O6 Gd3 O13 77.9(3) . 2_656
O5 Gd3 O13 78.3(3) . 2_656
O7 Gd3 O13 134.8(3) . 2_656
N8 Gd3 O13 148.9(4) . 2_656
O14 Gd3 O13 102.4(4) . 2_656
O1 Gd3 O13 68.0(3) . 2_656
O15 Gd3 O13 108.2(4) . 2_656
N27 Gd3 O13 30.4(4) 2_656 2_656
O6 Gd3 Gd2 94.8(2) . 2_656
O5 Gd3 Gd2 41.8(2) . 2_656
O7 Gd3 Gd2 97.1(2) . 2_656
N8 Gd3 Gd2 128.7(3) . 2_656
O14 Gd3 Gd2 143.7(3) . 2_656
O1 Gd3 Gd2 42.3(2) . 2_656
O15 Gd3 Gd2 123.7(3) . 2_656
N27 Gd3 Gd2 67.0(4) 2_656 2_656
O13 Gd3 Gd2 41.6(2) 2_656 2_656
O4 Gd4 O11 83.5(3) . .
O4 Gd4 O10 112.9(4) . .
O11 Gd4 O10 70.4(4) . .
O4 Gd4 O9 77.7(3) . .
O11 Gd4 O9 129.7(4) . .
O10 Gd4 O9 74.9(3) . .
O4 Gd4 O12 77.2(3) . .
O11 Gd4 O12 80.2(3) . .
O10 Gd4 O12 147.0(3) . .
O9 Gd4 O12 137.6(3) . .
O4 Gd4 O17 145.1(4) . .
O11 Gd4 O17 131.1(4) . .
O10 Gd4 O17 87.8(4) . .
O9 Gd4 O17 81.4(4) . .
O12 Gd4 O17 101.0(4) . .
O4 Gd4 O2 61.7(3) . .
O11 Gd4 O2 138.4(3) . .
O10 Gd4 O2 141.9(3) . .
O9 Gd4 O2 67.1(3) . .
O12 Gd4 O2 71.0(3) . .
O17 Gd4 O2 84.5(4) . .
O4 Gd4 O18 155.5(4) . .
O11 Gd4 O18 80.6(4) . .
O10 Gd4 O18 78.9(5) . .
O9 Gd4 O18 126.8(4) . .
O12 Gd4 O18 81.8(4) . .
O17 Gd4 O18 51.9(4) . .
O2 Gd4 O18 122.5(4) . .
O4 Gd4 H4A 19.3 . .
O11 Gd4 H4A 66.1 . .
O10 Gd4 H4A 97.9 . .
O9 Gd4 H4A 84.3 . .
O12 Gd4 H4A 83.1 . .
O17 Gd4 H4A 162.7 . .
O2 Gd4 H4A 80.9 . .
O18 Gd4 H4A 145.3 . .
O4 Gd4 H12A 95.0 . .
O11 Gd4 H12A 89.8 . .
O10 Gd4 H12A 142.7 . .
O9 Gd4 H12A 137.6 . .
O12 Gd4 H12A 19.4 . .
O17 Gd4 H12A 81.9 . .
O2 Gd4 H12A 72.8 . .
O18 Gd4 H12A 66.5 . .
H4A Gd4 H12A 102.4 . .
O12 Ni1 N23 90.1(4) . .
O12 Ni1 N3 100.9(4) . 2_656
N23 Ni1 N3 166.5(5) . 2_656
O12 Ni1 O13 81.9(4) . .
N23 Ni1 O13 100.1(5) . .
N3 Ni1 O13 89.5(4) 2_656 .
O12 Ni1 N1 95.0(4) . 2_656
N23 Ni1 N1 92.8(5) . 2_656
N3 Ni1 N1 78.4(5) 2_656 2_656
O13 Ni1 N1 166.7(4) . 2_656
O12 Ni1 N21 164.9(5) . .
N23 Ni1 N21 77.0(5) . .
N3 Ni1 N21 93.1(5) 2_656 .
O13 Ni1 N21 92.6(4) . .
N1 Ni1 N21 93.3(5) 2_656 .
N7 Ni2 N11 91.5(5) . .
N7 Ni2 N15 91.4(4) . .
N11 Ni2 N15 96.3(5) . .
N7 Ni2 N5 76.4(5) . .
N11 Ni2 N5 97.5(5) . .
N15 Ni2 N5 161.8(5) . .
N7 Ni2 N9 168.7(5) . .
N11 Ni2 N9 78.2(5) . .
N15 Ni2 N9 94.2(5) . .
N5 Ni2 N9 100.3(5) . .
N7 Ni2 N13 95.2(4) . .
N11 Ni2 N13 170.7(5) . .
N15 Ni2 N13 77.2(5) . .
N5 Ni2 N13 90.3(5) . .
N9 Ni2 N13 95.5(4) . .
N19 Ni3 O11 89.5(5) . .
N19 Ni3 N24 175.2(5) . .
O11 Ni3 N24 86.0(5) . .
N19 Ni3 N17 83.8(6) . .
O11 Ni3 N17 172.7(6) . .
N24 Ni3 N17 100.8(6) . .
C36 O1 Gd1 120.4(8) . .
C36 O1 Gd2 126.9(7) . 2_656
Gd1 O1 Gd2 96.6(3) . 2_656
C36 O1 Gd3 114.0(7) . .
Gd1 O1 Gd3 98.7(3) . .
Gd2 O1 Gd3 94.2(3) 2_656 .
C37 O2 Gd2 110.7(8) . .
C37 O2 Gd1 134.3(8) . .
Gd2 O2 Gd1 97.0(3) . .
C37 O2 Gd4 114.2(8) . .
Gd2 O2 Gd4 97.1(3) . .
Gd1 O2 Gd4 96.8(3) . .
C39 O3 Gd2 108.7(7) . 2_656
C39 O3 Gd1 117.4(7) . 2_656
Gd2 O3 Gd1 94.3(3) 2_656 2_656
C39 O3 Gd2 123.0(7) . .
Gd2 O3 Gd2 115.2(4) 2_656 .
Gd1 O3 Gd2 94.1(3) 2_656 .
Gd4 O4 Gd2 98.2(4) . .
Gd4 O4 Gd1 98.5(3) . .
Gd2 O4 Gd1 90.8(3) . .
Gd4 O4 H4A 96.9 . .
Gd2 O4 H4A 133.5 . .
Gd1 O4 H4A 129.8 . .
C42 O5 Gd3 125.9(11) . .
C42 O5 Gd2 102.3(11) . 2_656
Gd3 O5 Gd2 97.9(4) . 2_656
C42 O5 Gd1 133.6(10) . .
Gd3 O5 Gd1 95.5(3) . .
Gd2 O5 Gd1 90.3(3) 2_656 .
C42 O5 H5A 98.5 . .
Gd3 O5 H5A 108.9 . .
Gd2 O5 H5A 11.9 2_656 .
Gd1 O5 H5A 84.9 . .
N3 O6 Gd3 126.4(8) . .
N7 O7 Gd1 104.2(7) . .
N7 O7 Gd3 119.5(7) . .
Gd1 O7 Gd3 102.7(3) . .
N11 O8 Gd1 100.7(8) . .
N15 O9 Gd4 135.2(7) . .
N15 O9 Gd1 115.8(7) . .
Gd4 O9 Gd1 100.6(3) . .
N19 O10 Gd4 124.0(8) . .
N23 O11 Ni3 113.2(8) . .
N23 O11 Gd4 117.7(7) . .
Ni3 O11 Gd4 129.1(5) . .
Ni1 O12 Gd4 120.8(4) . .
Ni1 O12 Gd2 105.0(4) . .
Gd4 O12 Gd2 95.7(3) . .
Ni1 O12 H12A 117.7 . .
Gd4 O12 H12A 89.6 . .
Gd2 O12 H12A 126.2 . .
N27 O13 Ni1 116.0(10) . .
N27 O13 Gd2 137.8(10) . .
Ni1 O13 Gd2 105.6(4) . .
N27 O13 Gd3 74.2(9) . 2_656
Ni1 O13 Gd3 117.6(4) . 2_656
Gd2 O13 Gd3 92.9(3) . 2_656
N29 O14 Gd3 95.4(10) . .
N29 O15 Gd3 92.7(10) . .
N30 O17 Gd4 97.4(12) . .
N30 O18 Gd4 90.6(11) . .
C1 N1 C4 115.7(14) . .
C1 N1 Ni1 130.8(12) . 2_656
C4 N1 Ni1 113.3(9) . 2_656
C2 N2 C3 117.0(16) . .
C5 N3 O6 115.6(12) . .
C5 N3 Ni1 116.7(10) . 2_656
O6 N3 Ni1 127.5(9) . 2_656
C5 N4 H4C 120.0 . .
C5 N4 H4B 120.0 . .
H4C N4 H4B 120.0 . .
C9 N5 C7 119.6(14) . .
C9 N5 Ni2 113.0(11) . .
C7 N5 Ni2 127.0(11) . .
C6 N6 C8 114.0(17) . .
C10 N7 O7 115.5(11) . .
C10 N7 Ni2 120.8(10) . .
O7 N7 Ni2 123.7(8) . .
C10 N8 Gd3 117.7(11) . .
C10 N8 H8 121.2 . .
Gd3 N8 H8 121.2 . .
C16 N9 C19 114.6(13) . .
C16 N9 Ni2 130.6(11) . .
C19 N9 Ni2 114.7(9) . .
C17 N10 C18 115.3(15) . .
C20 N11 O8 114.4(11) . .
C20 N11 Ni2 117.6(10) . .
O8 N11 Ni2 127.9(9) . .
C20 N11 Gd1 126.5(10) . .
O8 N11 Gd1 51.4(6) . .
Ni2 N11 Gd1 93.3(5) . .
C20 N12 H12C 120.0 . .
C20 N12 H12B 120.0 . .
H12C N12 H12B 120.0 . .
C11 N13 C14 118.5(14) . .
C11 N13 Ni2 128.0(12) . .
C14 N13 Ni2 113.3(9) . .
C12 N14 C13 113.0(17) . .
C15 N15 O9 117.0(11) . .
C15 N15 Ni2 116.4(10) . .
O9 N15 Ni2 120.6(7) . .
C15 N16 H16A 120.0 . .
C15 N16 H16B 120.0 . .
H16A N16 H16B 120.0 . .
C22 N17 C24 119.0(16) . .
C22 N17 Ni3 128.9(14) . .
C24 N17 Ni3 111.7(12) . .
C21 N18 C23 117.4(16) . .
C25 N19 O10 114.8(13) . .
C25 N19 Ni3 118.1(11) . .
O10 N19 Ni3 126.8(9) . .
C25 N20 H20A 120.0 . .
C25 N20 H20B 120.0 . .
H20A N20 H20B 120.0 . .
C26 N21 C29 118.0(13) . .
C26 N21 Ni1 128.0(11) . .
C29 N21 Ni1 113.5(9) . .
C27 N22 C28 119.1(15) . .
C30 N23 O11 109.3(11) . .
C30 N23 Ni1 118.8(10) . .
O11 N23 Ni1 126.4(9) . .
C30 N24 Ni3 108.7(10) . .
C30 N24 H24 125.6 . .
Ni3 N24 H24 125.6 . .
C34 N25 C32 120.0(7) . .
C31 C32 N25 119.7(7) . .
C31 C32 H32 120.1 . .
N25 C32 H32 120.1 . .
N26 C31 C32 120.2(7) . .
N26 C31 H31 119.9 . .
C32 C31 H31 119.9 . .
C31 N26 C33 120.0(7) . .
C34 C33 N26 119.7(7) . .
C34 C33 H33 120.2 . .
N26 C33 H33 120.1 . .
N25 C34 C33 120.3(6) . .
N25 C34 C35 127.6(11) . .
C33 C34 C35 110.4(11) . .
C34' C32' N25' 120.1(7) . .
C34' C32' H32' 119.9 . .
N25' C32' H32' 119.9 . .
C31' N25' C32' 119.0(7) . .
C33' C31' N25' 120.8(7) . .
C33' C31' H31' 119.6 . .
N25' C31' H31' 119.6 . .
C31' C33' N26' 120.3(7) . .
C31' C33' H33' 119.8 . .
N26' C33' H33' 119.8 . .
C34' N26' C33' 118.6(7) . .
C32' C34' N26' 121.1(7) . .
C32' C34' C35 126.5(13) . .
N26' C34' C35 111.9(12) . .
O13 N27 C35 113.2(13) . .
O13 N27 Gd3 75.3(10) . 2_656
C35 N27 Gd3 158.0(14) . 2_656
C35 N28 H28A 120.0 . .
C35 N28 H28B 120.0 . .
H28A N28 H28B 120.0 . .
O14 N29 O15 120.1(14) . .
O14 N29 O16 125.5(18) . .
O15 N29 O16 114.4(18) . .
O17 N30 O19 124(2) . .
O17 N30 O18 119.8(19) . .
O19 N30 O18 116(2) . .
N1 C1 C2 121.8(16) . .
N1 C1 H1 119.1 . .
C2 C1 H1 119.1 . .
N2 C2 C1 122.1(15) . .
N2 C2 H2 118.9 . .
C1 C2 H2 118.9 . .
N2 C3 C4 122.3(18) . .
N2 C3 H3 118.8 . .
C4 C3 H3 118.8 . .
N1 C4 C3 121.1(14) . .
N1 C4 C5 114.0(13) . .
C3 C4 C5 124.9(15) . .
N3 C5 N4 124.2(14) . .
N3 C5 C4 117.3(13) . .
N4 C5 C4 118.4(14) . .
N6 C6 C7 124.4(18) . .
N6 C6 H6 117.8 . .
C7 C6 H6 117.8 . .
N5 C7 C6 118.3(17) . .
N5 C7 H7 120.9 . .
C6 C7 H7 120.9 . .
N6 C8 C9 124.3(16) . .
N6 C8 H8A 117.9 . .
C9 C8 H8A 117.9 . .
N5 C9 C8 119.4(15) . .
N5 C9 C10 117.7(13) . .
C8 C9 C10 122.8(15) . .
N7 C10 N8 120.6(15) . .
N7 C10 C9 111.6(13) . .
N8 C10 C9 127.8(15) . .
N13 C11 C12 117.2(17) . .
N13 C11 H11 121.4 . .
C12 C11 H11 121.4 . .
N14 C12 C11 127.1(18) . .
N14 C12 H12 116.5 . .
C11 C12 H12 116.5 . .
C14 C13 N14 122.3(18) . .
C14 C13 H13 118.9 . .
N14 C13 H13 118.9 . .
N13 C14 C13 122.0(16) . .
N13 C14 C15 116.2(13) . .
C13 C14 C15 121.6(16) . .
N15 C15 N16 122.6(16) . .
N15 C15 C14 115.1(14) . .
N16 C15 C14 122.3(16) . .
N9 C16 C17 121.8(16) . .
N9 C16 H16 119.1 . .
C17 C16 H16 119.1 . .
N10 C17 C16 124.3(14) . .
N10 C17 H17 117.8 . .
C16 C17 H17 117.8 . .
N10 C18 C19 120.4(17) . .
N10 C18 H18 119.8 . .
C19 C18 H18 119.8 . .
N9 C19 C18 123.4(14) . .
N9 C19 C20 113.9(13) . .
C18 C19 C20 122.6(14) . .
N11 C20 N12 123.3(14) . .
N11 C20 C19 115.0(13) . .
N12 C20 C19 121.7(14) . .
N18 C21 C22 121.2(18) . .
N18 C21 H21 119.4 . .
C22 C21 H21 119.4 . .
N17 C22 C21 120(2) . .
N17 C22 H22 119.8 . .
C21 C22 H22 119.8 . .
N18 C23 C24 120.3(17) . .
N18 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
N17 C24 C23 121.8(18) . .
N17 C24 C25 114.2(14) . .
C23 C24 C25 123.9(16) . .
N19 C25 N20 123.4(15) . .
N19 C25 C24 111.1(14) . .
N20 C25 C24 125.5(14) . .
N21 C26 C27 123.2(15) . .
N21 C26 H26 118.4 . .
C27 C26 H26 118.4 . .
N22 C27 C26 119.4(15) . .
N22 C27 H27 120.3 . .
C26 C27 H27 120.3 . .
N22 C28 C29 120.7(16) . .
N22 C28 H28 119.6 . .
C29 C28 H28 119.6 . .
C28 C29 N21 119.4(13) . .
C28 C29 C30 125.4(14) . .
N21 C29 C30 115.2(13) . .
N23 C30 N24 122.5(14) . .
N23 C30 C29 111.7(12) . .
N24 C30 C29 125.8(14) . .
N28 C35 N27 126.1(13) . .
N28 C35 C34' 116.9(16) . .
N27 C35 C34' 116.7(16) . .
N28 C35 C34 113.6(16) . .
N27 C35 C34 120.2(15) . .
O1 C36 C38 115.5(11) . .
O1 C36 H36A 108.4 . .
C38 C36 H36A 108.4 . .
O1 C36 H36B 108.4 . .
C38 C36 H36B 108.4 . .
H36A C36 H36B 107.5 . .
O2 C37 C38 116.0(13) . .
O2 C37 H37A 108.3 . .
C38 C37 H37A 108.3 . .
O2 C37 H37B 108.3 . .
C38 C37 H37B 108.3 . .
H37A C37 H37B 107.4 . .
C40 C38 C36 104.4(12) . .
C40 C38 C39 108.3(13) . .
C36 C38 C39 111.1(12) . .
C40 C38 C37 110.2(13) . .
C36 C38 C37 109.1(12) . .
C39 C38 C37 113.3(12) . .
O3 C39 C38 115.5(11) . .
O3 C39 H39A 108.4 . .
C38 C39 H39A 108.4 . .
O3 C39 H39B 108.4 . .
C38 C39 H39B 108.4 . .
H39A C39 H39B 107.5 . .
C41 C40 C38 119.9(16) . .
C41 C40 H40A 107.4 . .
C38 C40 H40A 107.4 . .
C41 C40 H40B 107.4 . .
C38 C40 H40B 107.4 . .
H40A C40 H40B 106.9 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
O5 C42 H42A 109.5 . .
O5 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
O5 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O8 2.300(11) .
Gd1 O7 2.336(9) .
Gd1 O1 2.357(9) .
Gd1 O9 2.403(9) .
Gd1 O2 2.404(9) .
Gd1 O3 2.434(8) 2_656
Gd1 O4 2.513(9) .
Gd1 O5 2.612(9) .
Gd1 N11 2.893(12) .
Gd1 Gd2 3.5711(10) 2_656
Gd2 O2 2.331(9) .
Gd2 O13 2.390(9) .
Gd2 O3 2.402(9) 2_656
Gd2 O5 2.422(9) 2_656
Gd2 O1 2.427(9) 2_656
Gd2 O3 2.446(9) .
Gd2 O12 2.463(9) .
Gd2 O4 2.468(9) .
Gd2 Gd1 3.5711(10) 2_656
Gd2 Gd3 3.5974(9) 2_656
Gd3 O6 2.253(10) .
Gd3 O5 2.348(9) .
Gd3 O7 2.368(9) .
Gd3 N8 2.440(12) .
Gd3 O14 2.478(11) .
Gd3 O1 2.484(9) .
Gd3 O15 2.485(11) .
Gd3 N27 2.56(2) 2_656
Gd3 O13 2.569(9) 2_656
Gd3 Gd2 3.5973(9) 2_656
Gd4 O4 2.313(10) .
Gd4 O11 2.339(10) .
Gd4 O10 2.354(10) .
Gd4 O9 2.355(9) .
Gd4 O12 2.414(8) .
Gd4 O17 2.450(13) .
Gd4 O2 2.490(8) .
Gd4 O18 2.537(12) .
Gd4 H4A 2.5587 .
Gd4 H12A 2.5528 .
Ni1 O12 2.023(9) .
Ni1 N23 2.028(12) .
Ni1 N3 2.045(11) 2_656
Ni1 O13 2.085(10) .
Ni1 N1 2.091(13) 2_656
Ni1 N21 2.103(13) .
Ni2 N7 2.035(11) .
Ni2 N11 2.052(11) .
Ni2 N15 2.055(11) .
Ni2 N5 2.088(14) .
Ni2 N9 2.092(12) .
Ni2 N13 2.100(11) .
Ni3 N19 1.814(14) .
Ni3 O11 1.826(10) .
Ni3 N24 1.884(13) .
Ni3 N17 1.887(13) .
O1 C36 1.439(17) .
O1 Gd2 2.427(9) 2_656
O2 C37 1.410(18) .
O3 C39 1.462(16) .
O3 Gd2 2.402(9) 2_656
O3 Gd1 2.434(8) 2_656
O4 H4A 0.8500 .
O5 C42 1.54(3) .
O5 Gd2 2.422(9) 2_656
O5 H5A 0.8500 .
O6 N3 1.376(14) .
O7 N7 1.417(14) .
O8 N11 1.378(14) .
O9 N15 1.395(13) .
O10 N19 1.327(16) .
O11 N23 1.439(14) .
O12 H12A 0.8500 .
O13 N27 1.34(2) .
O13 Gd3 2.569(9) 2_656
O14 N29 1.200(19) .
O15 N29 1.293(19) .
O16 N29 1.296(19) .
O17 N30 1.21(2) .
O18 N30 1.31(2) .
O19 N30 1.22(2) .
N1 C1 1.329(19) .
N1 C4 1.353(19) .
N1 Ni1 2.091(13) 2_656
N2 C2 1.30(2) .
N2 C3 1.32(2) .
N3 C5 1.262(18) .
N3 Ni1 2.045(11) 2_656
N4 C5 1.367(18) .
N4 H4C 0.8800 .
N4 H4B 0.8800 .
N5 C9 1.336(18) .
N5 C7 1.36(2) .
N6 C6 1.34(2) .
N6 C8 1.36(2) .
N7 C10 1.280(19) .
N8 C10 1.331(19) .
N8 H8 0.8800 .
N9 C16 1.330(18) .
N9 C19 1.350(18) .
N10 C17 1.33(2) .
N10 C18 1.34(2) .
N11 C20 1.298(19) .
N12 C20 1.349(18) .
N12 H12C 0.8800 .
N12 H12B 0.8800 .
N13 C11 1.324(18) .
N13 C14 1.331(19) .
N14 C12 1.28(2) .
N14 C13 1.39(2) .
N15 C15 1.288(18) .
N16 C15 1.37(2) .
N16 H16A 0.8800 .
N16 H16B 0.8800 .
N17 C22 1.30(2) .
N17 C24 1.37(2) .
N18 C21 1.34(2) .
N18 C23 1.39(2) .
N19 C25 1.325(18) .
N20 C25 1.36(2) .
N20 H20A 0.8800 .
N20 H20B 0.8800 .
N21 C26 1.307(17) .
N21 C29 1.381(18) .
N22 C27 1.33(2) .
N22 C28 1.36(2) .
N23 C30 1.327(19) .
N24 C30 1.330(18) .
N24 H24 0.8800 .
N25 C34 1.330(8) .
N25 C32 1.336(8) .
C32 C31 1.334(9) .
C32 H32 0.9500 .
C31 N26 1.333(9) .
C31 H31 0.9500 .
N26 C33 1.334(8) .
C33 C34 1.334(7) .
C33 H33 0.9500 .
C34 C35 1.445(9) .
C32' C34' 1.327(8) .
C32' N25' 1.340(8) .
C32' H32' 0.9500 .
N25' C31' 1.332(8) .
C31' C33' 1.331(8) .
C31' H31' 0.9500 .
C33' N26' 1.339(8) .
C33' H33' 0.9500 .
N26' C34' 1.334(8) .
C34' C35 1.437(9) .
N27 C35 1.37(2) .
N27 Gd3 2.56(2) 2_656
N28 C35 1.36(2) .
N28 H28A 0.8800 .
N28 H28B 0.8800 .
C1 C2 1.39(2) .
C1 H1 0.9500 .
C2 H2 0.9500 .
C3 C4 1.37(2) .
C3 H3 0.9500 .
C4 C5 1.48(2) .
C6 C7 1.41(3) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.39(2) .
C8 H8A 0.9500 .
C9 C10 1.46(2) .
C11 C12 1.43(2) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.36(2) .
C13 H13 0.9500 .
C14 C15 1.45(2) .
C16 C17 1.36(2) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C19 1.39(2) .
C18 H18 0.9500 .
C19 C20 1.52(2) .
C21 C22 1.47(3) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C24 1.40(2) .
C23 H23 0.9500 .
C24 C25 1.43(2) .
C26 C27 1.38(2) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.38(2) .
C28 H28 0.9500 .
C29 C30 1.47(2) .
C36 C38 1.521(18) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.53(2) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C40 1.51(2) .
C38 C39 1.525(18) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.46(3) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
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
C42 H42A O12 0.98 2.53 3.29(3) 133.5 2_656
C39 H39A O8 0.99 2.64 3.196(15) 115.5 2_656
C37 H37A O17 0.99 2.41 3.144(19) 130.8 .
C36 H36A N27 0.99 2.53 3.23(2) 127.7 2_656
C27 H27 O6 0.95 2.36 3.289(18) 167.4 1_565
C16 H16 N14 0.95 2.35 3.20(2) 148.7 2_757
C11 H11 N5 0.95 2.66 3.13(2) 110.9 .
C2 H2 N18 0.95 2.68 3.29(2) 122.5 1_444
C1 H1 N18 0.95 2.57 3.24(2) 127.2 1_444
N28 H28A N23 0.88 2.44 3.00(2) 122.5 .
N28 H28A O4 0.88 2.48 3.27(2) 149.8 .
C32' H32' N29 0.95 2.36 3.11(2) 135.5 2_656
C32' H32' O16 0.95 2.66 3.27(2) 121.9 2_656
C32' H32' O14 0.95 2.53 3.438(17) 160.0 2_656
N16 H16A O17 0.88 2.23 3.05(2) 155.5 .
N8 H8 N22 0.88 2.45 3.265(18) 153.7 1_545
N4 H4B N25' 0.88 2.66 3.160(17) 117.0 1_545
O5 H5A O3 0.85 2.33 2.878(12) 122.3 2_656
O4 H4A N12 0.85 2.54 3.186(18) 133.6 .
C42 H42A O12 0.98 2.53 3.29(3) 133.5 2_656
C39 H39A O8 0.99 2.64 3.196(15) 115.5 2_656
C37 H37A O17 0.99 2.41 3.144(19) 130.8 .
C36 H36A N27 0.99 2.53 3.23(2) 127.7 2_656
C27 H27 O6 0.95 2.36 3.289(18) 167.4 1_565
C16 H16 N14 0.95 2.35 3.20(2) 148.7 2_757
C11 H11 N5 0.95 2.66 3.13(2) 110.9 .
C2 H2 N18 0.95 2.68 3.29(2) 122.5 1_444
C1 H1 N18 0.95 2.57 3.24(2) 127.2 1_444
N28 H28A N23 0.88 2.44 3.00(2) 122.5 .
N28 H28A O4 0.88 2.48 3.27(2) 149.8 .
C32' H32' N29 0.95 2.36 3.11(2) 135.5 2_656
C32' H32' O16 0.95 2.66 3.27(2) 121.9 2_656
C32' H32' O14 0.95 2.53 3.438(17) 160.0 2_656
N16 H16A O17 0.88 2.23 3.05(2) 155.5 .
N8 H8 N22 0.88 2.45 3.265(18) 153.7 1_545
N4 H4B N25' 0.88 2.66 3.160(17) 117.0 1_545
O5 H5A O3 0.85 2.33 2.878(12) 122.3 2_656
O4 H4A N12 0.85 2.54 3.186(18) 133.6 .
C42 H42A O12 0.98 2.53 3.29(3) 133.5 2_656
C39 H39A O8 0.99 2.64 3.196(15) 115.5 2_656
C37 H37A O17 0.99 2.41 3.144(19) 130.8 .
C36 H36A N27 0.99 2.53 3.23(2) 127.7 2_656
C27 H27 O6 0.95 2.36 3.289(18) 167.4 1_565
C16 H16 N14 0.95 2.35 3.20(2) 148.7 2_757
C11 H11 N5 0.95 2.66 3.13(2) 110.9 .
C2 H2 N18 0.95 2.68 3.29(2) 122.5 1_444
C1 H1 N18 0.95 2.57 3.24(2) 127.2 1_444
N28 H28A N23 0.88 2.44 3.00(2) 122.5 .
N28 H28A O4 0.88 2.48 3.27(2) 149.8 .
C32' H32' N29 0.95 2.36 3.11(2) 135.5 2_656
C32' H32' O16 0.95 2.66 3.27(2) 121.9 2_656
C32' H32' O14 0.95 2.53 3.438(17) 160.0 2_656
N16 H16A O17 0.88 2.23 3.05(2) 155.5 .
N8 H8 N22 0.88 2.45 3.265(18) 153.7 1_545
N4 H4B N25' 0.88 2.66 3.160(17) 117.0 1_545
O5 H5A O3 0.85 2.33 2.878(12) 122.3 2_656
O4 H4A N12 0.85 2.54 3.186(18) 133.6 .
C42 H42A O12 0.98 2.53 3.29(3) 133.5 2_656
C39 H39A O8 0.99 2.64 3.196(15) 115.5 2_656
C37 H37A O17 0.99 2.41 3.144(19) 130.8 .
C36 H36A N27 0.99 2.53 3.23(2) 127.7 2_656
C27 H27 O6 0.95 2.36 3.289(18) 167.4 1_565
C16 H16 N14 0.95 2.35 3.20(2) 148.7 2_757
C11 H11 N5 0.95 2.66 3.13(2) 110.9 .
C2 H2 N18 0.95 2.68 3.29(2) 122.5 1_444
C1 H1 N18 0.95 2.57 3.24(2) 127.2 1_444
N28 H28A N23 0.88 2.44 3.00(2) 122.5 .
N28 H28A O4 0.88 2.48 3.27(2) 149.8 .
C32' H32' N29 0.95 2.36 3.11(2) 135.5 2_656
C32' H32' O16 0.95 2.66 3.27(2) 121.9 2_656
C32' H32' O14 0.95 2.53 3.438(17) 160.0 2_656
N16 H16A O17 0.88 2.23 3.05(2) 155.5 .
N8 H8 N22 0.88 2.45 3.265(18) 153.7 1_545
N4 H4B N25' 0.88 2.66 3.160(17) 117.0 1_545
O5 H5A O3 0.85 2.33 2.878(12) 122.3 2_656
O4 H4A N12 0.85 2.54 3.186(18) 133.6 .
C42 H42A O12 0.98 2.53 3.29(3) 133.5 2_656
C39 H39B O4 0.99 2.66 3.193(16) 114.1 2_656
C39 H39A O8 0.99 2.64 3.196(15) 115.5 2_656
C37 H37A O17 0.99 2.41 3.144(19) 130.8 .
C36 H36A N27 0.99 2.53 3.23(2) 127.7 2_656
C27 H27 O6 0.95 2.36 3.289(18) 167.4 1_565
C16 H16 N14 0.95 2.35 3.20(2) 148.7 2_757
C11 H11 N5 0.95 2.66 3.13(2) 110.9 .
C2 H2 N18 0.95 2.68 3.29(2) 122.5 1_444
C1 H1 N18 0.95 2.57 3.24(2) 127.2 1_444
N28 H28A N23 0.88 2.44 3.00(2) 122.5 .
N28 H28A O4 0.88 2.48 3.27(2) 149.8 .
C32' H32' N29 0.95 2.36 3.11(2) 135.5 2_656
C32' H32' O16 0.95 2.66 3.27(2) 121.9 2_656
C32' H32' O14 0.95 2.53 3.438(17) 160.0 2_656
N16 H16A O17 0.88 2.23 3.05(2) 155.5 .
N8 H8 N22 0.88 2.45 3.265(18) 153.7 1_545
N4 H4B N25' 0.88 2.66 3.160(17) 117.0 1_545
O5 H5A O3 0.85 2.33 2.878(12) 122.3 2_656
O4 H4A N12 0.85 2.54 3.186(18) 133.6 .
O4 H4A N12 0.85 2.54 3.186(18) 133.6 .
O5 H5A O3 0.85 2.33 2.878(12) 122.3 2_656
N4 H4B N25' 0.88 2.66 3.160(17) 117.0 1_545
N8 H8 N22 0.88 2.45 3.265(18) 153.7 1_545
N16 H16A O17 0.88 2.23 3.05(2) 155.5 .
C32' H32' O14 0.95 2.53 3.438(17) 160.0 2_656
C32' H32' O16 0.95 2.66 3.27(2) 121.9 2_656
C32' H32' N29 0.95 2.36 3.11(2) 135.5 2_656
N28 H28A O4 0.88 2.48 3.27(2) 149.8 .
N28 H28A N23 0.88 2.44 3.00(2) 122.5 .
C1 H1 N18 0.95 2.57 3.24(2) 127.2 1_444
C2 H2 N18 0.95 2.68 3.29(2) 122.5 1_444
C11 H11 N5 0.95 2.66 3.13(2) 110.9 .
C16 H16 N14 0.95 2.35 3.20(2) 148.7 2_757
C27 H27 O6 0.95 2.36 3.289(18) 167.4 1_565
C36 H36A N27 0.99 2.53 3.23(2) 127.7 2_656
C37 H37A O17 0.99 2.41 3.144(19) 130.8 .
C39 H39A O8 0.99 2.64 3.196(15) 115.5 2_656
C42 H42A O12 0.98 2.53 3.29(3) 133.5 2_656
O4 H4A N12 0.85 2.54 3.186(18) 133.6 .
O5 H5A O3 0.85 2.33 2.878(12) 122.3 2_656
N4 H4B N25' 0.88 2.66 3.160(17) 117.0 1_545
N8 H8 N22 0.88 2.45 3.265(18) 153.7 1_545
N16 H16A O17 0.88 2.23 3.05(2) 155.5 .
C32' H32' O14 0.95 2.53 3.438(17) 160.0 2_656
C32' H32' O16 0.95 2.66 3.27(2) 121.9 2_656
C32' H32' N29 0.95 2.36 3.11(2) 135.5 2_656
N28 H28A O4 0.88 2.48 3.27(2) 149.8 .
N28 H28A N23 0.88 2.44 3.00(2) 122.5 .
C1 H1 N18 0.95 2.57 3.24(2) 127.2 1_444
C2 H2 N18 0.95 2.68 3.29(2) 122.5 1_444
C11 H11 N5 0.95 2.66 3.13(2) 110.9 .
C16 H16 N14 0.95 2.35 3.20(2) 148.7 2_757
C27 H27 O6 0.95 2.36 3.289(18) 167.4 1_565
C36 H36A N27 0.99 2.53 3.23(2) 127.7 2_656
C37 H37A O17 0.99 2.41 3.144(19) 130.8 .
C39 H39A O8 0.99 2.64 3.196(15) 115.5 2_656
C42 H42A O12 0.98 2.53 3.29(3) 133.5 2_656
O4 H4A N12 0.85 2.54 3.186(18) 133.6 .
O5 H5A O3 0.85 2.33 2.878(12) 122.3 2_656
N4 H4B N25' 0.88 2.66 3.160(17) 117.0 1_545
N8 H8 N22 0.88 2.45 3.265(18) 153.7 1_545
N16 H16A O17 0.88 2.23 3.05(2) 155.5 .
C32' H32' O14 0.95 2.53 3.438(17) 160.0 2_656
C32' H32' O16 0.95 2.66 3.27(2) 121.9 2_656
C32' H32' N29 0.95 2.36 3.11(2) 135.5 2_656
N28 H28A O4 0.88 2.48 3.27(2) 149.8 .
N28 H28A N23 0.88 2.44 3.00(2) 122.5 .
C1 H1 N18 0.95 2.57 3.24(2) 127.2 1_444
C2 H2 N18 0.95 2.68 3.29(2) 122.5 1_444
C11 H11 N5 0.95 2.66 3.13(2) 110.9 .
C16 H16 N14 0.95 2.35 3.20(2) 148.7 2_757
C27 H27 O6 0.95 2.36 3.289(18) 167.4 1_565
C36 H36A N27 0.99 2.53 3.23(2) 127.7 2_656
C37 H37A O17 0.99 2.41 3.144(19) 130.8 .
C39 H39A O8 0.99 2.64 3.196(15) 115.5 2_656
C42 H42A O12 0.98 2.53 3.29(3) 133.5 2_656
O4 H4A N12 0.85 2.54 3.186(18) 133.6 .
O5 H5A O3 0.85 2.33 2.878(12) 122.3 2_656
N4 H4B N25' 0.88 2.66 3.160(17) 117.0 1_545
N8 H8 N22 0.88 2.45 3.265(18) 153.7 1_545
N16 H16A O17 0.88 2.23 3.05(2) 155.5 .
C32' H32' O14 0.95 2.53 3.438(17) 160.0 2_656
C32' H32' O16 0.95 2.66 3.27(2) 121.9 2_656
C32' H32' N29 0.95 2.36 3.11(2) 135.5 2_656
N28 H28A O4 0.88 2.48 3.27(2) 149.8 .
N28 H28A N23 0.88 2.44 3.00(2) 122.5 .
C1 H1 N18 0.95 2.57 3.24(2) 127.2 1_444
C2 H2 N18 0.95 2.68 3.29(2) 122.5 1_444
C11 H11 N5 0.95 2.66 3.13(2) 110.9 .
C16 H16 N14 0.95 2.35 3.20(2) 148.7 2_757
C27 H27 O6 0.95 2.36 3.289(18) 167.4 1_565
C36 H36A N27 0.99 2.53 3.23(2) 127.7 2_656
C37 H37A O17 0.99 2.41 3.144(19) 130.8 .
C39 H39A O8 0.99 2.64 3.196(15) 115.5 2_656
C42 H42A O12 0.98 2.53 3.29(3) 133.5 2_656
C42 H42A N3 0.98 2.70 3.40(3) 129.2 .
O4 H4A N12 0.85 2.54 3.186(18) 133.6 .
O5 H5A O3 0.85 2.33 2.878(12) 122.3 2_656
N4 H4B N25' 0.88 2.66 3.160(17) 117.0 1_545
N8 H8 N22 0.88 2.45 3.265(18) 153.7 1_545
N16 H16A O17 0.88 2.23 3.05(2) 155.5 .
C32' H32' O14 0.95 2.53 3.438(17) 160.0 2_656
C32' H32' O16 0.95 2.66 3.27(2) 121.9 2_656
C32' H32' N29 0.95 2.36 3.11(2) 135.5 2_656
N28 H28A O4 0.88 2.48 3.27(2) 149.8 .
N28 H28A N23 0.88 2.44 3.00(2) 122.5 .
C1 H1 N18 0.95 2.57 3.24(2) 127.2 1_444
C2 H2 N18 0.95 2.68 3.29(2) 122.5 1_444
C11 H11 N5 0.95 2.66 3.13(2) 110.9 .
C16 H16 N14 0.95 2.35 3.20(2) 148.7 2_757
C27 H27 O6 0.95 2.36 3.289(18) 167.4 1_565
C36 H36A N27 0.99 2.53 3.23(2) 127.7 2_656
C37 H37A O17 0.99 2.41 3.144(19) 130.8 .
C39 H39A O8 0.99 2.64 3.196(15) 115.5 2_656
C42 H42A O12 0.98 2.53 3.29(3) 133.5 2_656
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_4
N19 Ni3 O11 N23 -179.6(10) . .
N24 Ni3 O11 N23 2.1(10) . .
N19 Ni3 O11 Gd4 2.3(8) . .
N24 Ni3 O11 Gd4 -176.0(8) . .
Gd3 O6 N3 C5 -170.6(10) . .
Gd3 O6 N3 Ni1 15.5(15) . 2_656
Gd1 O7 N7 C10 125.1(11) . .
Gd3 O7 N7 C10 11.2(15) . .
Gd1 O7 N7 Ni2 -54.5(9) . .
Gd3 O7 N7 Ni2 -168.4(5) . .
Gd1 O8 N11 C20 118.2(12) . .
Gd1 O8 N11 Ni2 -58.2(11) . .
Gd4 O9 N15 C15 -96.3(14) . .
Gd1 O9 N15 C15 122.8(11) . .
Gd4 O9 N15 Ni2 111.8(9) . .
Gd1 O9 N15 Ni2 -29.0(10) . .
N19 Ni3 N17 C22 -178.0(18) . .
N24 Ni3 N17 C22 0.4(19) . .
N19 Ni3 N17 C24 8.9(13) . .
N24 Ni3 N17 C24 -172.6(13) . .
Gd4 O10 N19 C25 -167.5(12) . .
Gd4 O10 N19 Ni3 5.6(19) . .
O11 Ni3 N19 C25 168.3(15) . .
N17 Ni3 N19 C25 -9.0(15) . .
O11 Ni3 N19 O10 -4.6(14) . .
N17 Ni3 N19 O10 178.2(15) . .
Ni3 O11 N23 C30 -0.1(15) . .
Gd4 O11 N23 C30 178.1(10) . .
Ni3 O11 N23 Ni1 153.2(7) . .
Gd4 O11 N23 Ni1 -28.5(14) . .
O11 Ni3 N24 C30 -3.5(12) . .
N17 Ni3 N24 C30 173.9(12) . .
C34 N25 C32 C31 0.00(8) . .
N25 C32 C31 N26 0.00(10) . .
C32 C31 N26 C33 0.00(10) . .
C31 N26 C33 C34 0.00(8) . .
C32 N25 C34 C33 0.00(3) . .
C32 N25 C34 C35 -163.7(14) . .
N26 C33 C34 N25 0.00(3) . .
N26 C33 C34 C35 166.3(12) . .
C34' C32' N25' C31' 0.00(3) . .
C32' N25' C31' C33' 0.00(3) . .
N25' C31' C33' N26' 0.00(3) . .
C31' C33' N26' C34' 0.00(3) . .
N25' C32' C34' N26' 0.00(3) . .
N25' C32' C34' C35 171.9(12) . .
C33' N26' C34' C32' 0.00(3) . .
C33' N26' C34' C35 -173.0(11) . .
Ni1 O13 N27 C35 -88.1(16) . .
Gd2 O13 N27 C35 82(2) . .
Gd3 O13 N27 C35 158.5(16) 2_656 .
Ni1 O13 N27 Gd3 113.4(6) . 2_656
Gd2 O13 N27 Gd3 -76.6(12) . 2_656
Gd3 O14 N29 O15 -5(2) . .
Gd3 O14 N29 O16 176(2) . .
Gd3 O15 N29 O14 5(2) . .
Gd3 O15 N29 O16 -175.6(16) . .
Gd4 O17 N30 O19 169(3) . .
Gd4 O17 N30 O18 -5(2) . .
Gd4 O18 N30 O17 5(2) . .
Gd4 O18 N30 O19 -170(2) . .
C4 N1 C1 C2 -1(3) . .
Ni1 N1 C1 C2 174.3(15) 2_656 .
C3 N2 C2 C1 -1(4) . .
N1 C1 C2 N2 1(3) . .
C2 N2 C3 C4 0(3) . .
C1 N1 C4 C3 0(3) . .
Ni1 N1 C4 C3 -176.1(14) 2_656 .
C1 N1 C4 C5 -179.0(15) . .
Ni1 N1 C4 C5 5.0(18) 2_656 .
N2 C3 C4 N1 1(3) . .
N2 C3 C4 C5 179.5(18) . .
O6 N3 C5 N4 5(2) . .
Ni1 N3 C5 N4 179.9(12) 2_656 .
O6 N3 C5 C4 -173.9(12) . .
Ni1 N3 C5 C4 0.7(19) 2_656 .
N1 C4 C5 N3 -4(2) . .
C3 C4 C5 N3 177.2(17) . .
N1 C4 C5 N4 176.8(15) . .
C3 C4 C5 N4 -2(3) . .
C8 N6 C6 C7 -1(3) . .
C9 N5 C7 C6 -2(2) . .
Ni2 N5 C7 C6 -174.4(13) . .
N6 C6 C7 N5 1(3) . .
C6 N6 C8 C9 1(3) . .
C7 N5 C9 C8 2(2) . .
Ni2 N5 C9 C8 175.7(13) . .
C7 N5 C9 C10 178.1(14) . .
Ni2 N5 C9 C10 -8.1(17) . .
N6 C8 C9 N5 -2(3) . .
N6 C8 C9 C10 -177.6(17) . .
O7 N7 C10 N8 0(2) . .
Ni2 N7 C10 N8 180.0(10) . .
O7 N7 C10 C9 -179.3(11) . .
Ni2 N7 C10 C9 0.2(18) . .
Gd3 N8 C10 N7 -11(2) . .
Gd3 N8 C10 C9 168.4(12) . .
N5 C9 C10 N7 5(2) . .
C8 C9 C10 N7 -178.5(16) . .
N5 C9 C10 N8 -174.3(15) . .
C8 C9 C10 N8 2(3) . .
C14 N13 C11 C12 0(2) . .
Ni2 N13 C11 C12 174.6(10) . .
C13 N14 C12 C11 0(3) . .
N13 C11 C12 N14 0(3) . .
C12 N14 C13 C14 0(3) . .
C11 N13 C14 C13 0(3) . .
Ni2 N13 C14 C13 -175.0(15) . .
C11 N13 C14 C15 174.7(14) . .
Ni2 N13 C14 C15 -0.7(19) . .
N14 C13 C14 N13 0(3) . .
N14 C13 C14 C15 -174.4(16) . .
O9 N15 C15 N16 12(2) . .
Ni2 N15 C15 N16 165.4(13) . .
O9 N15 C15 C14 -168.9(12) . .
Ni2 N15 C15 C14 -15.8(18) . .
N13 C14 C15 N15 11(2) . .
C13 C14 C15 N15 -174.8(16) . .
N13 C14 C15 N16 -170.4(16) . .
C13 C14 C15 N16 4(3) . .
C19 N9 C16 C17 -1(3) . .
Ni2 N9 C16 C17 174.6(13) . .
C18 N10 C17 C16 0(3) . .
N9 C16 C17 N10 1(3) . .
C17 N10 C18 C19 -1(3) . .
C16 N9 C19 C18 1(3) . .
Ni2 N9 C19 C18 -175.7(13) . .
C16 N9 C19 C20 -176.6(15) . .
Ni2 N9 C19 C20 7.2(18) . .
N10 C18 C19 N9 0(3) . .
N10 C18 C19 C20 177.2(16) . .
O8 N11 C20 N12 0(2) . .
Ni2 N11 C20 N12 176.5(12) . .
Gd1 N11 C20 N12 59(2) . .
O8 N11 C20 C19 178.5(13) . .
Ni2 N11 C20 C19 -4.7(18) . .
Gd1 N11 C20 C19 -122.6(12) . .
N9 C19 C20 N11 -2(2) . .
C18 C19 C20 N11 -178.9(16) . .
N9 C19 C20 N12 177.0(15) . .
C18 C19 C20 N12 0(3) . .
C23 N18 C21 C22 1(3) . .
C24 N17 C22 C21 -3(3) . .
Ni3 N17 C22 C21 -175.2(15) . .
N18 C21 C22 N17 2(3) . .
C21 N18 C23 C24 -1(3) . .
C22 N17 C24 C23 2(3) . .
Ni3 N17 C24 C23 175.5(15) . .
C22 N17 C24 C25 178.4(17) . .
Ni3 N17 C24 C25 -8(2) . .
N18 C23 C24 N17 0(3) . .
N18 C23 C24 C25 -176.0(17) . .
O10 N19 C25 N20 2(3) . .
Ni3 N19 C25 N20 -171.9(15) . .
O10 N19 C25 C24 -179.6(15) . .
Ni3 N19 C25 C24 7(2) . .
N17 C24 C25 N19 1(2) . .
C23 C24 C25 N19 177.8(18) . .
N17 C24 C25 N20 179.6(18) . .
C23 C24 C25 N20 -4(3) . .
C29 N21 C26 C27 2(2) . .
Ni1 N21 C26 C27 173.3(12) . .
C28 N22 C27 C26 3(3) . .
N21 C26 C27 N22 -4(3) . .
C27 N22 C28 C29 -1(3) . .
N22 C28 C29 N21 -1(3) . .
N22 C28 C29 C30 -177.4(16) . .
C26 N21 C29 C28 0(2) . .
Ni1 N21 C29 C28 -172.3(12) . .
C26 N21 C29 C30 177.5(14) . .
Ni1 N21 C29 C30 4.8(16) . .
O11 N23 C30 N24 -3(2) . .
Ni1 N23 C30 N24 -158.9(13) . .
O11 N23 C30 C29 178.3(12) . .
Ni1 N23 C30 C29 22.7(18) . .
Ni3 N24 C30 N23 5(2) . .
Ni3 N24 C30 C29 -176.9(13) . .
C28 C29 C30 N23 159.7(16) . .
N21 C29 C30 N23 -17(2) . .
C28 C29 C30 N24 -19(3) . .
N21 C29 C30 N24 164.3(15) . .
O13 N27 C35 N28 4(3) . .
Gd3 N27 C35 N28 113(3) 2_656 .
O13 N27 C35 C34' 177.9(13) . .
Gd3 N27 C35 C34' -73(4) 2_656 .
O13 N27 C35 C34 179.5(13) . .
Gd3 N27 C35 C34 -72(4) 2_656 .
C32' C34' C35 N28 164.8(12) . .
N26' C34' C35 N28 -22.7(19) . .
C32' C34' C35 N27 -10(2) . .
N26' C34' C35 N27 162.6(14) . .
C32' C34' C35 C34 -168(8) . .
N26' C34' C35 C34 4(7) . .
N25 C34 C35 N28 -161.7(12) . .
C33 C34 C35 N28 33.3(18) . .
N25 C34 C35 N27 22(2) . .
C33 C34 C35 N27 -142.9(15) . .
N25 C34 C35 C34' 44(7) . .
C33 C34 C35 C34' -121(7) . .
Gd1 O1 C36 C38 -74.3(12) . .
Gd2 O1 C36 C38 53.0(15) 2_656 .
Gd3 O1 C36 C38 168.8(9) . .
Gd2 O2 C37 C38 -84.7(12) . .
Gd1 O2 C37 C38 38.7(18) . .
Gd4 O2 C37 C38 166.9(9) . .
O1 C36 C38 C40 -165.9(12) . .
O1 C36 C38 C39 -49.4(17) . .
O1 C36 C38 C37 76.2(16) . .
O2 C37 C38 C40 -167.7(12) . .
O2 C37 C38 C36 -53.6(17) . .
O2 C37 C38 C39 70.8(16) . .
Gd2 O3 C39 C38 -86.8(11) 2_656 .
Gd1 O3 C39 C38 167.9(9) 2_656 .
Gd2 O3 C39 C38 52.3(13) . .
C40 C38 C39 O3 -172.0(11) . .
C36 C38 C39 O3 73.9(15) . .
C37 C38 C39 O3 -49.4(17) . .
C36 C38 C40 C41 -168.0(16) . .
C39 C38 C40 C41 73(2) . .
C37 C38 C40 C41 -51(2) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.086 0.004 0.001 1277.6 288.2
