#------------------------------------------------------------------------------
#$Date: 2021-04-16 11:46:56 +0300 (Fri, 16 Apr 2021) $
#$Revision: 264242 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/06/4340637.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_4340637
loop_
_publ_author_name
'Goura, Joydeb'
'Guillaume, Rogez'
'Rivière, Eric'
'Chandrasekhar, Vadapalli'
_publ_section_title
;
 Hexanuclear, Heterometallic, Ni3Ln3 Complexes Possessing O-Capped Homo-
 and Heterometallic Structural Subunits: SMM Behavior of the Dysprosium
 Analogue.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7815
_journal_paper_doi               10.1021/ic403090z
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C81 H120 Cl Gd3 N6 Ni3 O31.5'
_chemical_formula_sum            'C81 H120 Cl Gd3 N6 Ni3 O31.5'
_chemical_formula_weight         2365.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                120.000(5)
_cell_formula_units_Z            4
_cell_length_a                   25.212(5)
_cell_length_b                   25.212(5)
_cell_length_c                   22.745(5)
_cell_measurement_reflns_used    5021
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.54
_cell_measurement_theta_min      2.41
_cell_volume                     12521(5)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1029
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            63177
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         4.14
_exptl_absorpt_coefficient_mu    2.090
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.578814
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4772
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         2.106
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         7343
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0770P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                6189
_reflns_number_total             7343
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic403090z_si_001.cif
_cod_data_source_block           Compound_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

2021-04-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C162 H240 Cl2 Gd6 N12 Ni6 O63'
_cod_original_formula_weight         4730.20
_cod_original_formula_moiety         'C162 H240 Cl2 Gd6 N12 Ni6 O63'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        12521(4)
_cod_original_sg_symbol_H-M      P-3c1
_cod_database_code               4340637
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Gd1 Gd 0.585360(9) 0.239079(9) 0.426793(10) 0.02196(10) Uani 1 1 d .
Ni1 Ni 0.50027(2) 0.30864(2) 0.45039(3) 0.02265(15) Uani 1 1 d .
Cl1 Cl 0.6667 0.3333 0.62359(9) 0.0371(5) Uani 1 3 d S
O6 O 0.6667 0.3333 0.3832(2) 0.0229(11) Uani 1 3 d S
O2 O 0.49753(13) 0.12611(13) 0.40139(14) 0.0266(7) Uani 1 1 d .
O7 O 0.67429(13) 0.26186(13) 0.47722(16) 0.0227(7) Uani 1 1 d .
O8 O 0.52219(14) 0.19691(13) 0.50774(14) 0.0285(7) Uani 1 1 d .
O4 O 0.51262(12) 0.25739(13) 0.39024(12) 0.0226(6) Uani 1 1 d .
O1 O 0.61482(12) 0.16898(12) 0.40000(13) 0.0231(7) Uani 1 1 d .
O3 O 0.56414(14) 0.22607(14) 0.31306(14) 0.0270(7) Uani 1 1 d .
C7 C 0.51659(19) 0.08846(19) 0.37655(19) 0.0243(10) Uani 1 1 d .
O10 O 0.6667 0.3333 0.6861(2) 0.0396(14) Uani 1 3 d S
N2 N 0.47637(16) 0.35812(17) 0.51251(16) 0.0281(9) Uani 1 1 d .
O9 O 0.45643(13) 0.23205(13) 0.50545(13) 0.0273(7) Uani 1 1 d .
O11 O 0.61553(16) 0.33894(17) 0.60251(16) 0.0470(10) Uani 1 1 d .
C11 C 0.5027(2) 0.2065(2) 0.30187(19) 0.0252(10) Uani 1 1 d .
N1 N 0.42054(16) 0.29221(16) 0.40471(16) 0.0266(8) Uani 1 1 d .
C8 C 0.57964(19) 0.11280(19) 0.37616(19) 0.0239(10) Uani 1 1 d .
C23 C 0.4759(2) 0.19907(19) 0.5263(2) 0.0287(10) Uani 1 1 d .
C4 C 0.5013(2) -0.00466(19) 0.33113(19) 0.0265(10) Uani 1 1 d .
C17 C 0.47637(19) 0.22530(19) 0.34494(19) 0.0244(10) Uani 1 1 d .
C16 C 0.4148(2) 0.20757(19) 0.3417(2) 0.0275(10) Uani 1 1 d .
C9 C 0.43218(19) 0.1005(2) 0.4083(2) 0.0277(10) Uani 1 1 d .
H9A H 0.4130 0.0912 0.3703 0.042 Uiso 1 1 calc R
H9B H 0.4243 0.1296 0.4279 0.042 Uiso 1 1 calc R
H9C H 0.4158 0.0637 0.4312 0.042 Uiso 1 1 calc R
C24 C 0.4427(2) 0.1592(2) 0.5798(2) 0.0384(12) Uani 1 1 d .
C5 C 0.4601(2) -0.0675(2) 0.3061(2) 0.0345(11) Uani 1 1 d .
H5A H 0.4378 -0.0954 0.3374 0.052 Uiso 1 1 calc R
H5B H 0.4844 -0.0814 0.2860 0.052 Uiso 1 1 calc R
H5C H 0.4318 -0.0659 0.2789 0.052 Uiso 1 1 calc R
C15 C 0.3802(2) 0.1703(2) 0.2952(2) 0.0328(11) Uani 1 1 d .
H15 H 0.3390 0.1588 0.2923 0.039 Uiso 1 1 calc R
C3 C 0.5641(2) 0.0199(2) 0.3311(2) 0.0299(11) Uani 1 1 d .
H3 H 0.5804 -0.0030 0.3156 0.036 Uiso 1 1 calc R
C6 C 0.4776(2) 0.0302(2) 0.3536(2) 0.0282(10) Uani 1 1 d .
H6 H 0.4355 0.0147 0.3534 0.034 Uiso 1 1 calc R
C18 C 0.3841(2) 0.2260(2) 0.3891(2) 0.0289(10) Uani 1 1 d .
H18A H 0.3440 0.2170 0.3752 0.035 Uiso 1 1 calc R
H18B H 0.3782 0.2017 0.4240 0.035 Uiso 1 1 calc R
C2 C 0.6038(2) 0.0782(2) 0.3538(2) 0.0269(10) Uani 1 1 d .
C12 C 0.4679(2) 0.1690(2) 0.2560(2) 0.0298(10) Uani 1 1 d .
H12 H 0.4860 0.1567 0.2275 0.036 Uiso 1 1 calc R
C13 C 0.4059(2) 0.1500(2) 0.2529(2) 0.0344(11) Uani 1 1 d .
C10 C 0.5976(2) 0.2127(2) 0.2693(2) 0.0320(11) Uani 1 1 d .
H10A H 0.5796 0.1692 0.2654 0.048 Uiso 1 1 calc R
H10B H 0.6395 0.2303 0.2812 0.048 Uiso 1 1 calc R
H10C H 0.5956 0.2299 0.2322 0.048 Uiso 1 1 calc R
C1 C 0.6716(2) 0.1047(2) 0.3495(2) 0.0293(10) Uani 1 1 d .
H1A H 0.6793 0.0734 0.3336 0.035 Uiso 1 1 calc R
H1B H 0.6873 0.1380 0.3213 0.035 Uiso 1 1 calc R
C20 C 0.4257(3) 0.3627(3) 0.4844(3) 0.0584(17) Uani 1 1 d .
H20A H 0.4427 0.3988 0.4594 0.070 Uiso 1 1 calc R
H20B H 0.4012 0.3675 0.5146 0.070 Uiso 1 1 calc R
C22 C 0.4599(4) 0.3309(3) 0.5705(3) 0.068(2) Uani 1 1 d .
H22A H 0.4948 0.3316 0.5884 0.102 Uiso 1 1 calc R
H22B H 0.4272 0.2892 0.5672 0.102 Uiso 1 1 calc R
H22C H 0.4468 0.3536 0.5944 0.102 Uiso 1 1 calc R
C19 C 0.3851(2) 0.3069(2) 0.4480(2) 0.0379(12) Uani 1 1 d .
H19A H 0.3627 0.2721 0.4739 0.045 Uiso 1 1 calc R
H19B H 0.3555 0.3136 0.4270 0.045 Uiso 1 1 calc R
C21 C 0.5249(3) 0.4210(2) 0.5224(3) 0.0579(17) Uani 1 1 d .
H21A H 0.5098 0.4417 0.5467 0.087 Uiso 1 1 calc R
H21B H 0.5382 0.4419 0.4854 0.087 Uiso 1 1 calc R
H21C H 0.5588 0.4210 0.5417 0.087 Uiso 1 1 calc R
C14 C 0.3662(3) 0.1060(3) 0.2042(2) 0.0512(15) Uani 1 1 d .
H14A H 0.3651 0.0676 0.2085 0.077 Uiso 1 1 calc R
H14B H 0.3832 0.1233 0.1665 0.077 Uiso 1 1 calc R
H14C H 0.3253 0.0994 0.2069 0.077 Uiso 1 1 calc R
C27 C 0.3792(3) 0.1531(4) 0.5876(4) 0.096(3) Uani 1 1 d .
H27A H 0.3515 0.1252 0.5587 0.144 Uiso 1 1 calc R
H27B H 0.3826 0.1925 0.5827 0.144 Uiso 1 1 calc R
H27C H 0.3640 0.1378 0.6263 0.144 Uiso 1 1 calc R
C25 C 0.4327(3) 0.0947(2) 0.5723(3) 0.0548(16) Uani 1 1 d .
H25A H 0.4107 0.0702 0.6057 0.082 Uiso 1 1 calc R
H25B H 0.4716 0.0966 0.5694 0.082 Uiso 1 1 calc R
H25C H 0.4094 0.0767 0.5372 0.082 Uiso 1 1 calc R
C26 C 0.4830(4) 0.1890(3) 0.6337(3) 0.083(3) Uani 1 1 d .
H26A H 0.4624 0.1660 0.6682 0.124 Uiso 1 1 calc R
H26B H 0.4907 0.2302 0.6377 0.124 Uiso 1 1 calc R
H26C H 0.5212 0.1896 0.6291 0.124 Uiso 1 1 calc R
O12 O 0.0779(4) 0.0029(2) 0.5498(4) 0.164(4) Uani 1 1 d .
O13 O 0.7171(6) 0.0000 0.2500 0.276(9) Uani 1 2 d SU
O14 O 0.0000 0.0000 0.109(2) 0.47(2) Uani 1 3 d SU
H96 H 0.6762(17) 0.2677(18) 0.5086(19) 0.000(11) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O4 Gd1 O1 131.42(10) . .
O4 Gd1 O8 86.81(10) . .
O1 Gd1 O8 105.56(10) . .
O4 Gd1 O7 155.92(10) . .
O1 Gd1 O7 71.33(10) . .
O8 Gd1 O7 94.48(11) . .
O4 Gd1 O6 91.38(9) . .
O1 Gd1 O6 101.69(8) . .
O8 Gd1 O6 145.04(12) . .
O7 Gd1 O6 73.89(11) . .
O4 Gd1 O7 69.42(10) . 3_665
O1 Gd1 O7 159.00(10) . 3_665
O8 Gd1 O7 74.94(11) . 3_665
O7 Gd1 O7 87.67(15) . 3_665
O6 Gd1 O7 71.79(11) . 3_665
O4 Gd1 O3 61.87(9) . .
O1 Gd1 O3 76.62(9) . .
O8 Gd1 O3 132.43(10) . .
O7 Gd1 O3 128.94(11) . .
O6 Gd1 O3 75.02(13) . .
O7 Gd1 O3 119.07(10) 3_665 .
O4 Gd1 O2 79.19(9) . .
O1 Gd1 O2 62.44(9) . .
O8 Gd1 O2 70.56(10) . .
O7 Gd1 O2 123.89(10) . .
O6 Gd1 O2 143.16(13) . .
O7 Gd1 O2 134.08(10) 3_665 .
O3 Gd1 O2 69.10(9) . .
O4 Gd1 Ni1 34.26(7) . .
O1 Gd1 Ni1 162.64(7) . .
O8 Gd1 Ni1 69.36(7) . .
O7 Gd1 Ni1 124.81(8) . .
O6 Gd1 Ni1 90.07(2) . .
O7 Gd1 Ni1 37.69(7) 3_665 .
O3 Gd1 Ni1 94.46(6) . .
O2 Gd1 Ni1 100.58(6) . .
O4 Gd1 Ni1 165.81(7) . 2_655
O1 Gd1 Ni1 35.09(7) . 2_655
O8 Gd1 Ni1 100.95(8) . 2_655
O7 Gd1 Ni1 36.30(8) . 2_655
O6 Gd1 Ni1 88.95(2) . 2_655
O7 Gd1 Ni1 123.91(8) 3_665 2_655
O3 Gd1 Ni1 104.64(6) . 2_655
O2 Gd1 Ni1 92.11(6) . 2_655
Ni1 Gd1 Ni1 159.92(2) . 2_655
O4 Gd1 Gd1 128.27(7) . 2_655
O1 Gd1 Gd1 80.88(7) . 2_655
O8 Gd1 Gd1 127.25(8) . 2_655
O7 Gd1 Gd1 36.86(8) . 2_655
O6 Gd1 Gd1 37.67(6) . 2_655
O7 Gd1 Gd1 82.45(7) 3_665 2_655
O3 Gd1 Gd1 100.24(7) . 2_655
O2 Gd1 Gd1 143.12(6) . 2_655
Ni1 Gd1 Gd1 115.693(10) . 2_655
Ni1 Gd1 Gd1 55.337(10) 2_655 2_655
O4 Gd1 Gd1 73.08(7) . 3_665
O1 Gd1 Gd1 138.15(7) . 3_665
O8 Gd1 Gd1 109.65(7) . 3_665
O7 Gd1 Gd1 83.92(7) . 3_665
O6 Gd1 Gd1 37.67(6) . 3_665
O7 Gd1 Gd1 34.73(8) 3_665 3_665
O3 Gd1 Gd1 95.13(7) . 3_665
O2 Gd1 Gd1 152.16(6) . 3_665
Ni1 Gd1 Gd1 56.514(10) . 3_665
Ni1 Gd1 Gd1 114.535(10) 2_655 3_665
Gd1 Gd1 Gd1 60.0 2_655 3_665
O4 Ni1 O1 88.96(12) . 3_665
O4 Ni1 O9 89.68(12) . .
O1 Ni1 O9 172.45(12) 3_665 .
O4 Ni1 O7 81.20(12) . 3_665
O1 Ni1 O7 80.68(12) 3_665 3_665
O9 Ni1 O7 91.78(12) . 3_665
O4 Ni1 N1 88.69(12) . .
O1 Ni1 N1 91.56(13) 3_665 .
O9 Ni1 N1 95.83(13) . .
O7 Ni1 N1 167.32(14) 3_665 .
O4 Ni1 N2 173.65(13) . .
O1 Ni1 N2 93.81(13) 3_665 .
O9 Ni1 N2 88.30(13) . .
O7 Ni1 N2 104.87(14) 3_665 .
N1 Ni1 N2 85.53(14) . .
O4 Ni1 Gd1 39.30(8) . .
O1 Ni1 Gd1 95.95(8) 3_665 .
O9 Ni1 Gd1 78.37(8) . .
O7 Ni1 Gd1 45.04(8) 3_665 .
N1 Ni1 Gd1 126.94(10) . .
N2 Ni1 Gd1 145.61(10) . .
O4 Ni1 Gd1 85.32(8) . 3_665
O1 Ni1 Gd1 40.13(8) 3_665 3_665
O9 Ni1 Gd1 132.34(8) . 3_665
O7 Ni1 Gd1 40.61(9) 3_665 3_665
N1 Ni1 Gd1 131.29(10) . 3_665
N2 Ni1 Gd1 100.47(10) . 3_665
Gd1 Ni1 Gd1 68.149(12) . 3_665
O10 Cl1 O11 109.35(17) . 2_655
O10 Cl1 O11 109.35(17) . 3_665
O11 Cl1 O11 109.59(17) 2_655 3_665
O10 Cl1 O11 109.35(17) . .
O11 Cl1 O11 109.59(17) 2_655 .
O11 Cl1 O11 109.60(17) 3_665 .
Gd1 O6 Gd1 104.65(12) 2_655 .
Gd1 O6 Gd1 104.66(12) 2_655 3_665
Gd1 O6 Gd1 104.65(12) . 3_665
C7 O2 C9 116.6(3) . .
C7 O2 Gd1 115.9(2) . .
C9 O2 Gd1 127.5(2) . .
Ni1 O7 Gd1 103.09(13) 2_655 .
Ni1 O7 Gd1 97.28(12) 2_655 2_655
Gd1 O7 Gd1 108.41(14) . 2_655
C23 O8 Gd1 132.9(3) . .
C17 O4 Ni1 129.1(3) . .
C17 O4 Gd1 122.3(2) . .
Ni1 O4 Gd1 106.44(12) . .
C8 O1 Ni1 123.0(2) . 2_655
C8 O1 Gd1 127.7(2) . .
Ni1 O1 Gd1 104.77(12) 2_655 .
C11 O3 C10 117.7(4) . .
C11 O3 Gd1 110.2(2) . .
C10 O3 Gd1 126.9(3) . .
O2 C7 C8 114.4(4) . .
O2 C7 C6 124.9(4) . .
C8 C7 C6 120.7(4) . .
C22 N2 C21 105.1(5) . .
C22 N2 C20 112.1(5) . .
C21 N2 C20 105.6(5) . .
C22 N2 Ni1 114.7(3) . .
C21 N2 Ni1 113.9(3) . .
C20 N2 Ni1 105.2(3) . .
C23 O9 Ni1 129.6(3) . .
C12 C11 C17 121.0(4) . .
C12 C11 O3 126.2(4) . .
C17 C11 O3 112.7(4) . .
C1 N1 C18 107.9(3) 3_665 .
C1 N1 C19 111.9(3) 3_665 .
C18 N1 C19 108.9(3) . .
C1 N1 Ni1 113.9(3) 3_665 .
C18 N1 Ni1 109.3(3) . .
C19 N1 Ni1 104.8(3) . .
O1 C8 C2 122.8(4) . .
O1 C8 C7 117.8(4) . .
C2 C8 C7 119.4(4) . .
O9 C23 O8 125.4(4) . .
O9 C23 C24 118.0(4) . .
O8 C23 C24 116.6(4) . .
C3 C4 C6 118.5(4) . .
C3 C4 C5 120.3(4) . .
C6 C4 C5 121.2(4) . .
O4 C17 C16 123.3(4) . .
O4 C17 C11 116.6(4) . .
C16 C17 C11 120.0(4) . .
C17 C16 C15 118.7(4) . .
C17 C16 C18 121.3(4) . .
C15 C16 C18 119.9(4) . .
C25 C24 C26 109.2(5) . .
C25 C24 C23 110.9(4) . .
C26 C24 C23 107.7(4) . .
C25 C24 C27 107.3(5) . .
C26 C24 C27 111.0(6) . .
C23 C24 C27 110.8(4) . .
C13 C15 C16 121.5(4) . .
C4 C3 C2 121.9(4) . .
C4 C6 C7 120.3(4) . .
N1 C18 C16 112.7(4) . .
C8 C2 C3 119.1(4) . .
C8 C2 C1 120.4(4) . .
C3 C2 C1 120.3(4) . .
C11 C12 C13 119.5(4) . .
C12 C13 C15 119.2(4) . .
C12 C13 C14 120.1(4) . .
C15 C13 C14 120.7(4) . .
N1 C1 C2 117.3(4) 2_655 .
N2 C20 C19 111.8(5) . .
N1 C19 C20 112.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O4 2.261(3) .
Gd1 O1 2.315(3) .
Gd1 O8 2.316(3) .
Gd1 O7 2.321(3) .
Gd1 O6 2.441(2) .
Gd1 O7 2.443(3) 3_665
Gd1 O3 2.629(3) .
Gd1 O2 2.654(3) .
Gd1 Ni1 3.4245(9) .
Gd1 Ni1 3.4724(9) 2_655
Gd1 Gd1 3.8643(9) 2_655
Gd1 Gd1 3.8644(8) 3_665
Ni1 O4 2.010(3) .
Ni1 O1 2.064(3) 3_665
Ni1 O9 2.094(3) .
Ni1 O7 2.110(3) 3_665
Ni1 N1 2.112(4) .
Ni1 N2 2.161(4) .
Ni1 Gd1 3.4724(9) 3_665
Cl1 O10 1.422(6) .
Cl1 O11 1.447(3) 2_655
Cl1 O11 1.447(4) 3_665
Cl1 O11 1.447(4) .
O6 Gd1 2.441(2) 2_655
O6 Gd1 2.441(2) 3_665
O2 C7 1.381(5) .
O2 C9 1.447(5) .
O7 Ni1 2.110(3) 2_655
O7 Gd1 2.443(3) 2_655
O8 C23 1.268(5) .
O4 C17 1.346(5) .
O1 C8 1.353(5) .
O1 Ni1 2.064(3) 2_655
O3 C11 1.394(5) .
O3 C10 1.449(5) .
C7 C8 1.388(6) .
C7 C6 1.398(6) .
N2 C22 1.449(7) .
N2 C21 1.457(6) .
N2 C20 1.486(7) .
O9 C23 1.250(5) .
C11 C12 1.387(6) .
C11 C17 1.392(6) .
N1 C1 1.489(6) 3_665
N1 C18 1.491(5) .
N1 C19 1.493(6) .
C8 C2 1.388(6) .
C23 C24 1.534(6) .
C4 C3 1.382(6) .
C4 C6 1.383(6) .
C4 C5 1.507(6) .
C17 C16 1.386(6) .
C16 C15 1.393(6) .
C16 C18 1.529(6) .
C24 C25 1.524(7) .
C24 C26 1.529(9) .
C24 C27 1.540(8) .
C15 C13 1.393(7) .
C3 C2 1.399(6) .
C2 C1 1.495(6) .
C12 C13 1.390(7) .
C13 C14 1.533(7) .
C1 N1 1.489(6) 2_655
C20 C19 1.508(8) .
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
_platon_squeeze_void_content
1 0.000 0.000 -0.003 3766 2023 ' '
