#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/35/4313500.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_4313500
loop_
_publ_author_name
'Sadafumi Nishihara'
'Tomoyuki Akutagawa'
'Tatsuo Hasegawa'
'Takayoshi Nakamura'
_publ_contact_author
;
    Professor Takayoshi Nakamura
    Research Institute for Electronic Science, Hokkaido University
    N12W6 kita-ku, Sapporo 060-0812, Japan
;
_publ_contact_author_email       ' tnaka@imd.es.hokudai.ac.jp '
_publ_section_title
;
 Crystal Structure and Magnetic Properties of
 Gd2([18]crown-6)2(OH)2(CH3CN)2[Ni(dmit)2]4 Complex Having f- and π-Spins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2480
_journal_page_last               2482
_journal_paper_doi               10.1021/ic026204t
_journal_volume                  42
_journal_year                    2003
_chemical_compound_source        'synthesized by the authors, see text'
_chemical_formula_sum            'C26 H28 Gd N Ni2 O7 S20'
_chemical_formula_weight         1382.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Mon Jul 15 13:57:07 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 105.628(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2443(5)
_cell_length_b                   23.3557(9)
_cell_length_c                   17.1535(6)
_cell_measurement_reflns_used    31457
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_cell_volume                     4724.1(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       ω-scan
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42676
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.106
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.18
_refine_diff_density_min         -0.86
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     518
_refine_ls_number_reflns         8092
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.0044
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0775
_reflns_number_observed          8092
_reflns_number_total             10793
_reflns_observed_criterion       F^2^>3.0\s(F^2^)
_cod_data_source_file            ic026204tsi20030128_023801.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C26 Gd H28 N O7 Ni2 S20 '
_cod_database_code               4313500
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd(1d) Gd 0.48742(1) 0.078362(7) 0.97023(1) 0.02931(5) Uani 1.00 d . . .
Ni(1a) Ni 0.27350(4) 0.23316(2) 0.70964(3) 0.0325(1) Uani 1.00 d . . .
Ni(2b) Ni 0.09143(4) -0.00788(2) 0.61221(3) 0.0358(1) Uani 1.00 d . . .
S(1a) S 0.10806(8) 0.19299(4) 0.68418(6) 0.0393(2) Uani 1.00 d . . .
S(2a) S -0.08176(8) 0.20471(5) 0.76691(7) 0.0472(3) Uani 1.00 d . . .
S(3a) S -0.1889(1) 0.25787(7) 0.8858(1) 0.0799(5) Uani 1.00 d . . .
S(4a) S 0.04300(9) 0.29025(5) 0.87807(6) 0.0494(3) Uani 1.00 d . . .
S(5a) S 0.24504(7) 0.28335(5) 0.80841(6) 0.0396(2) Uani 1.00 d . . .
S(6a) S 0.44203(8) 0.27092(5) 0.73545(6) 0.0409(3) Uani 1.00 d . . .
S(7a) S 0.64096(8) 0.24453(5) 0.66663(7) 0.0457(3) Uani 1.00 d . . .
S(8a) S 0.75220(9) 0.17713(6) 0.56076(8) 0.0569(3) Uani 1.00 d . . .
S(9a) S 0.51047(8) 0.16032(5) 0.55582(6) 0.0467(3) Uani 1.00 d . . .
S(10a) S 0.30044(8) 0.18163(5) 0.61200(6) 0.0464(3) Uani 1.00 d . . .
S(11b) S 0.07848(9) -0.08034(4) 0.68857(6) 0.0418(3) Uani 1.00 d . . .
S(12b) S -0.0435(1) -0.09075(5) 0.82097(8) 0.0589(4) Uani 1.00 d . . .
S(13b) S -0.1605(2) -0.04272(9) 0.9366(1) 0.1239(8) Uani 1.00 d . . .
S(14b) S -0.1255(1) 0.02478(6) 0.79702(10) 0.0755(5) Uani 1.00 d . . .
S(15b) S -0.02168(9) 0.04589(5) 0.65894(7) 0.0464(3) Uani 1.00 d . . .
S(16b) S 0.10502(10) 0.06449(5) 0.53775(7) 0.0477(3) Uani 1.00 d . . .
S(17b) S 0.2504(1) 0.08572(5) 0.42454(8) 0.0562(3) Uani 1.00 d . . .
S(18b) S 0.4207(2) 0.05185(9) 0.3394(1) 0.1156(8) Uani 1.00 d . . .
S(19b) S 0.3514(1) -0.02623(6) 0.4537(1) 0.0789(5) Uani 1.00 d . . .
S(20b) S 0.2178(1) -0.05655(5) 0.57342(7) 0.0528(3) Uani 1.00 d . . .
O(1c) O 0.6343(2) 0.0890(1) 1.1018(2) 0.0470(8) Uani 1.00 d . . .
O(2c) O 0.4291(2) 0.1335(1) 1.0821(2) 0.0467(8) Uani 1.00 d . . .
O(3c) O 0.2830(2) 0.1135(1) 0.9499(2) 0.0469(8) Uani 1.00 d . . .
O(4c) O 0.3429(2) 0.0427(1) 0.8471(2) 0.0494(8) Uani 1.00 d . . .
O(5c) O 0.5243(3) 0.0931(2) 0.8325(2) 0.068(1) Uani 1.00 d . . .
O(6c) O 0.6831(2) 0.1152(1) 0.9668(2) 0.0512(8) Uani 1.00 d . . .
O(7d) O 0.4215(2) 0.0062(1) 1.0343(2) 0.0328(6) Uani 1.00 d . . .
N(1e) N 0.4904(3) 0.1876(2) 0.9470(2) 0.055(1) Uani 1.00 d . . .
C(1a) C 0.0531(3) 0.2221(2) 0.7570(2) 0.0333(9) Uani 1.00 d . . .
C(2a) C -0.0805(3) 0.2513(2) 0.8460(3) 0.048(1) Uani 1.00 d . . .
C(3a) C 0.1111(3) 0.2617(2) 0.8100(2) 0.0336(9) Uani 1.00 d . . .
C(4a) C 0.5003(3) 0.2355(2) 0.6683(2) 0.0350(9) Uani 1.00 d . . .
C(5a) C 0.6410(3) 0.1933(2) 0.5931(2) 0.0400(10) Uani 1.00 d . . .
C(6a) C 0.4395(3) 0.1964(2) 0.6158(2) 0.0357(9) Uani 1.00 d . . .
C(7b) C -0.0082(3) -0.0529(2) 0.7432(2) 0.0393(10) Uani 1.00 d . . .
C(8b) C -0.1121(5) -0.0359(2) 0.8555(4) 0.074(2) Uani 1.00 d . . .
C(9b) C -0.0496(3) 0.0013(2) 0.7311(2) 0.043(1) Uani 1.00 d . . .
C(10b) C 0.2056(3) 0.0428(2) 0.4926(2) 0.0401(10) Uani 1.00 d . . .
C(11b) C 0.3440(4) 0.0378(2) 0.4023(3) 0.068(2) Uani 1.00 d . . .
C(12b) C 0.2537(4) -0.0101(2) 0.5069(3) 0.048(1) Uani 1.00 d . . .
C(13c) C 0.5890(4) 0.0916(2) 1.1705(3) 0.058(1) Uani 1.00 d . . .
C(14c) C 0.5060(4) 0.1393(2) 1.1612(3) 0.059(1) Uani 1.00 d . . .
C(15c) C 0.3308(5) 0.1674(2) 1.0719(4) 0.075(2) Uani 1.00 d . . .
C(16c) C 0.2591(4) 0.1653(2) 0.9867(3) 0.061(1) Uani 1.00 d . . .
C(17c) C 0.1961(4) 0.0966(2) 0.8809(3) 0.061(1) Uani 1.00 d . . .
C(18c) C 0.2303(4) 0.0394(2) 0.8571(3) 0.057(1) Uani 1.00 d . . .
C(19c) C 0.3453(6) 0.0586(3) 0.7664(3) 0.079(2) Uani 1.00 d . . .
C(20c) C 0.4559(6) 0.0713(4) 0.7642(3) 0.109(3) Uani 1.00 d . . .
C(21c) C 0.6256(5) 0.1225(3) 0.8264(3) 0.083(2) Uani 1.00 d . . .
C(22c) C 0.7191(5) 0.1084(3) 0.8953(4) 0.072(2) Uani 1.00 d . . .
C(23c) C 0.7739(4) 0.1165(2) 1.0391(3) 0.066(2) Uani 1.00 d . . .
C(24c) C 0.7253(4) 0.1287(2) 1.1064(3) 0.065(1) Uani 1.00 d . . .
C(25e) C 0.5046(3) 0.2356(2) 0.9494(3) 0.046(1) Uani 1.00 d . . .
C(26e) C 0.5229(5) 0.2972(2) 0.9538(3) 0.065(1) Uani 1.00 d . . .
H(4) H 0.5501 0.0558 1.1745 0.0712 Uiso 1.00 calc . . .
H(5) H 0.6483 0.0959 1.2189 0.0712 Uiso 1.00 calc . . .
H(6) H 0.5454 0.1753 1.1656 0.0706 Uiso 1.00 calc . . .
H(7) H 0.4665 0.1380 1.2021 0.0706 Uiso 1.00 calc . . .
H(8) H 0.2867 0.1534 1.1074 0.0907 Uiso 1.00 calc . . .
H(9) H 0.3517 0.2061 1.0876 0.0907 Uiso 1.00 calc . . .
H(10) H 0.2758 0.1979 0.9573 0.0725 Uiso 1.00 calc . . .
H(11) H 0.1800 0.1671 0.9845 0.0725 Uiso 1.00 calc . . .
H(12) H 0.1244 0.0953 0.8929 0.0739 Uiso 1.00 calc . . .
H(13) H 0.1904 0.1237 0.8376 0.0739 Uiso 1.00 calc . . .
H(14) H 0.1774 0.0273 0.8081 0.0690 Uiso 1.00 calc . . .
H(15) H 0.2277 0.0125 0.8989 0.0690 Uiso 1.00 calc . . .
H(16) H 0.3124 0.0287 0.7290 0.0956 Uiso 1.00 calc . . .
H(17) H 0.3001 0.0926 0.7498 0.0956 Uiso 1.00 calc . . .
H(18) H 0.4550 0.0943 0.7197 0.1292 Uiso 1.00 calc . . .
H(19) H 0.4890 0.0335 0.7543 0.1292 Uiso 1.00 calc . . .
H(20) H 0.6452 0.1125 0.7778 0.1010 Uiso 1.00 calc . . .
H(21) H 0.6149 0.1633 0.8263 0.1010 Uiso 1.00 calc . . .
H(22) H 0.7838 0.1327 0.8974 0.0858 Uiso 1.00 calc . . .
H(23) H 0.7429 0.0696 0.8906 0.0858 Uiso 1.00 calc . . .
H(24) H 0.8135 0.0807 1.0471 0.0794 Uiso 1.00 calc . . .
H(25) H 0.8286 0.1457 1.0345 0.0794 Uiso 1.00 calc . . .
H(26) H 0.6955 0.1676 1.1018 0.0784 Uiso 1.00 calc . . .
H(27) H 0.7804 0.1259 1.1574 0.0784 Uiso 1.00 calc . . .
H(28) H 0.6026 0.3054 0.9634 0.0792 Uiso 1.00 calc . . .
H(29) H 0.4839 0.3150 0.9038 0.0792 Uiso 1.00 calc . . .
H(30) H 0.4974 0.3135 0.9963 0.0792 Uiso 1.00 calc . . .
H(32) H 0.374(3) 0.010(2) 1.051(2) 0.038(10) Uiso 1.00 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Gd Gd -0.165 3.904
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Ni Ni 0.339 1.112
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Gd(1d) Gd(1d) O(1c) 82.27(8) . 3_657 1_555 yes
Gd(1d) Gd(1d) O(2c) 107.44(7) . 3_657 1_555 yes
Gd(1d) Gd(1d) O(3c) 110.54(8) . 3_657 1_555 yes
Gd(1d) Gd(1d) O(4c) 83.93(8) . 3_657 1_555 yes
Gd(1d) Gd(1d) O(5c) 110.8(1) . 3_657 1_555 yes
Gd(1d) Gd(1d) O(6c) 108.77(8) . 3_657 1_555 yes
Gd(1d) Gd(1d) O(7d) 34.05(7) . 3_657 1_555 yes
Gd(1d) Gd(1d) O(7d) 33.91(7) . 3_657 3_657 yes
Gd(1d) Gd(1d) N(1e) 172.4(1) . 3_657 1_555 yes
O(1c) Gd(1d) O(2c) 63.3(1) . 1_555 1_555 yes
O(1c) Gd(1d) O(3c) 122.0(1) . 1_555 1_555 yes
O(1c) Gd(1d) O(4c) 166.2(1) . 1_555 1_555 yes
O(1c) Gd(1d) O(5c) 124.2(1) . 1_555 1_555 yes
O(1c) Gd(1d) O(6c) 62.5(1) . 1_555 1_555 yes
O(1c) Gd(1d) O(7d) 84.2(1) . 1_555 1_555 yes
O(1c) Gd(1d) O(7d) 83.0(1) . 1_555 3_657 yes
O(1c) Gd(1d) N(1e) 90.1(1) . 1_555 1_555 yes
O(2c) Gd(1d) O(3c) 58.9(1) . 1_555 1_555 yes
O(2c) Gd(1d) O(4c) 121.3(1) . 1_555 1_555 yes
O(2c) Gd(1d) O(5c) 141.7(1) . 1_555 1_555 yes
O(2c) Gd(1d) O(6c) 107.6(1) . 1_555 1_555 yes
O(2c) Gd(1d) O(7d) 78.3(1) . 1_555 1_555 yes
O(2c) Gd(1d) O(7d) 134.29(10) . 1_555 3_657 yes
O(2c) Gd(1d) N(1e) 68.9(1) . 1_555 1_555 yes
O(3c) Gd(1d) O(4c) 63.2(1) . 1_555 1_555 yes
O(3c) Gd(1d) O(5c) 104.2(1) . 1_555 1_555 yes
O(3c) Gd(1d) O(6c) 140.7(1) . 1_555 1_555 yes
O(3c) Gd(1d) O(7d) 80.7(1) . 1_555 1_555 yes
O(3c) Gd(1d) O(7d) 138.0(1) . 1_555 3_657 yes
O(3c) Gd(1d) N(1e) 73.7(1) . 1_555 1_555 yes
O(4c) Gd(1d) O(5c) 61.7(1) . 1_555 1_555 yes
O(4c) Gd(1d) O(6c) 123.0(1) . 1_555 1_555 yes
O(4c) Gd(1d) O(7d) 84.2(1) . 1_555 1_555 yes
O(4c) Gd(1d) O(7d) 85.8(1) . 1_555 3_657 yes
O(4c) Gd(1d) N(1e) 103.7(1) . 1_555 1_555 yes
O(5c) Gd(1d) O(6c) 62.0(1) . 1_555 1_555 yes
O(5c) Gd(1d) O(7d) 136.4(1) . 1_555 1_555 yes
O(5c) Gd(1d) O(7d) 82.3(1) . 1_555 3_657 yes
O(5c) Gd(1d) N(1e) 73.4(1) . 1_555 1_555 yes
O(6c) Gd(1d) O(7d) 136.0(1) . 1_555 1_555 yes
O(6c) Gd(1d) O(7d) 79.4(1) . 1_555 3_657 yes
O(6c) Gd(1d) N(1e) 67.1(1) . 1_555 1_555 yes
O(7d) Gd(1d) O(7d) 68.0(1) . 1_555 3_657 yes
O(7d) Gd(1d) N(1e) 145.5(1) . 1_555 1_555 yes
O(7d) Gd(1d) N(1e) 145.0(1) . 3_657 1_555 yes
S(1a) Ni(1a) S(5a) 93.05(4) . 1_555 1_555 yes
S(1a) Ni(1a) S(6a) 178.28(5) . 1_555 1_555 yes
S(1a) Ni(1a) S(10a) 86.11(5) . 1_555 1_555 yes
S(5a) Ni(1a) S(6a) 88.00(4) . 1_555 1_555 yes
S(5a) Ni(1a) S(10a) 178.86(5) . 1_555 1_555 yes
S(6a) Ni(1a) S(10a) 92.82(5) . 1_555 1_555 yes
S(11b) Ni(2b) S(15b) 94.05(5) . 1_555 1_555 yes
S(11b) Ni(2b) S(16b) 179.34(6) . 1_555 1_555 yes
S(11b) Ni(2b) S(20b) 87.21(5) . 1_555 1_555 yes
S(15b) Ni(2b) S(16b) 85.64(5) . 1_555 1_555 yes
S(15b) Ni(2b) S(20b) 174.27(6) . 1_555 1_555 yes
S(16b) Ni(2b) S(20b) 93.05(5) . 1_555 1_555 yes
Ni(1a) S(1a) C(1a) 102.1(2) . 1_555 1_555 yes
C(1a) S(2a) C(2a) 96.9(2) . 1_555 1_555 yes
C(2a) S(4a) C(3a) 97.0(2) . 1_555 1_555 yes
Ni(1a) S(5a) C(3a) 102.0(2) . 1_555 1_555 yes
Ni(1a) S(6a) C(4a) 102.1(2) . 1_555 1_555 yes
C(4a) S(7a) C(5a) 97.2(2) . 1_555 1_555 yes
C(5a) S(9a) C(6a) 97.2(2) . 1_555 1_555 yes
Ni(1a) S(10a) C(6a) 102.5(2) . 1_555 1_555 yes
Ni(2b) S(11b) C(7b) 101.2(2) . 1_555 1_555 yes
C(7b) S(12b) C(8b) 97.5(3) . 1_555 1_555 yes
C(8b) S(14b) C(9b) 97.4(3) . 1_555 1_555 yes
Ni(2b) S(15b) C(9b) 100.5(2) . 1_555 1_555 yes
Ni(2b) S(16b) C(10b) 102.7(2) . 1_555 1_555 yes
C(10b) S(17b) C(11b) 96.9(3) . 1_555 1_555 yes
C(11b) S(19b) C(12b) 97.3(3) . 1_555 1_555 yes
Ni(2b) S(20b) C(12b) 101.7(2) . 1_555 1_555 yes
Gd(1d) O(1c) C(13c) 113.8(3) . 1_555 1_555 yes
Gd(1d) O(1c) C(24c) 118.3(3) . 1_555 1_555 yes
C(13c) O(1c) C(24c) 113.2(4) . 1_555 1_555 yes
Gd(1d) O(2c) C(14c) 121.0(3) . 1_555 1_555 yes
Gd(1d) O(2c) C(15c) 126.8(3) . 1_555 1_555 yes
C(14c) O(2c) C(15c) 111.5(4) . 1_555 1_555 yes
Gd(1d) O(3c) C(16c) 121.6(3) . 1_555 1_555 yes
Gd(1d) O(3c) C(17c) 120.9(3) . 1_555 1_555 yes
C(16c) O(3c) C(17c) 112.9(4) . 1_555 1_555 yes
Gd(1d) O(4c) C(18c) 113.6(3) . 1_555 1_555 yes
Gd(1d) O(4c) C(19c) 122.5(3) . 1_555 1_555 yes
C(18c) O(4c) C(19c) 113.0(4) . 1_555 1_555 yes
Gd(1d) O(5c) C(20c) 122.0(4) . 1_555 1_555 yes
Gd(1d) O(5c) C(21c) 119.9(3) . 1_555 1_555 yes
C(20c) O(5c) C(21c) 117.9(5) . 1_555 1_555 yes
Gd(1d) O(6c) C(22c) 120.2(3) . 1_555 1_555 yes
Gd(1d) O(6c) C(23c) 121.0(3) . 1_555 1_555 yes
C(22c) O(6c) C(23c) 112.1(4) . 1_555 1_555 yes
Gd(1d) O(7d) Gd(1d) 112.0(1) . 1_555 3_657 yes
Gd(1d) N(1e) C(25e) 168.8(4) . 1_555 1_555 yes
S(1a) C(1a) S(2a) 122.9(3) . 1_555 1_555 yes
S(1a) C(1a) C(3a) 121.6(3) . 1_555 1_555 yes
S(2a) C(1a) C(3a) 115.5(3) . 1_555 1_555 yes
S(2a) C(2a) S(3a) 122.7(3) . 1_555 1_555 yes
S(2a) C(2a) S(4a) 113.7(3) . 1_555 1_555 yes
S(3a) C(2a) S(4a) 123.6(3) . 1_555 1_555 yes
S(4a) C(3a) S(5a) 121.8(3) . 1_555 1_555 yes
S(4a) C(3a) C(1a) 117.0(3) . 1_555 1_555 yes
S(5a) C(3a) C(1a) 121.2(3) . 1_555 1_555 yes
S(6a) C(4a) S(7a) 122.9(3) . 1_555 1_555 yes
S(6a) C(4a) C(6a) 121.2(3) . 1_555 1_555 yes
S(7a) C(4a) C(6a) 115.8(3) . 1_555 1_555 yes
S(7a) C(5a) S(8a) 124.6(3) . 1_555 1_555 yes
S(7a) C(5a) S(9a) 113.1(2) . 1_555 1_555 yes
S(8a) C(5a) S(9a) 122.3(3) . 1_555 1_555 yes
S(9a) C(6a) S(10a) 122.2(3) . 1_555 1_555 yes
S(9a) C(6a) C(4a) 116.6(3) . 1_555 1_555 yes
S(10a) C(6a) C(4a) 121.1(3) . 1_555 1_555 yes
S(11b) C(7b) S(12b) 122.8(3) . 1_555 1_555 yes
S(11b) C(7b) C(9b) 121.7(4) . 1_555 1_555 yes
S(12b) C(7b) C(9b) 115.4(3) . 1_555 1_555 yes
S(12b) C(8b) S(13b) 122.8(4) . 1_555 1_555 yes
S(12b) C(8b) S(14b) 113.0(3) . 1_555 1_555 yes
S(13b) C(8b) S(14b) 124.2(4) . 1_555 1_555 yes
S(14b) C(9b) S(15b) 121.1(3) . 1_555 1_555 yes
S(14b) C(9b) C(7b) 116.3(4) . 1_555 1_555 yes
S(15b) C(9b) C(7b) 122.5(4) . 1_555 1_555 yes
S(16b) C(10b) S(17b) 122.3(3) . 1_555 1_555 yes
S(16b) C(10b) C(12b) 121.1(4) . 1_555 1_555 yes
S(17b) C(10b) C(12b) 116.6(4) . 1_555 1_555 yes
S(17b) C(11b) S(18b) 122.9(4) . 1_555 1_555 yes
S(17b) C(11b) S(19b) 113.7(3) . 1_555 1_555 yes
S(18b) C(11b) S(19b) 123.4(4) . 1_555 1_555 yes
S(19b) C(12b) S(20b) 123.0(3) . 1_555 1_555 yes
S(19b) C(12b) C(10b) 115.5(4) . 1_555 1_555 yes
S(20b) C(12b) C(10b) 121.5(4) . 1_555 1_555 yes
O(1c) C(13c) C(14c) 109.3(4) . 1_555 1_555 yes
O(2c) C(14c) C(13c) 105.7(4) . 1_555 1_555 yes
O(2c) C(15c) C(16c) 110.0(4) . 1_555 1_555 yes
O(3c) C(16c) C(15c) 108.2(4) . 1_555 1_555 yes
O(3c) C(17c) C(18c) 105.3(4) . 1_555 1_555 yes
O(4c) C(18c) C(17c) 108.7(4) . 1_555 1_555 yes
O(4c) C(19c) C(20c) 109.3(5) . 1_555 1_555 yes
O(5c) C(20c) C(19c) 114.8(6) . 1_555 1_555 yes
O(5c) C(21c) C(22c) 109.3(5) . 1_555 1_555 yes
O(6c) C(22c) C(21c) 107.6(5) . 1_555 1_555 yes
O(6c) C(23c) C(24c) 106.0(4) . 1_555 1_555 yes
O(1c) C(24c) C(23c) 107.2(5) . 1_555 1_555 yes
N(1e) C(25e) C(26e) 178.9(6) . 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd(1d) Gd(1d) 3.7904(4) . 3_657 yes
Gd(1d) O(1c) 2.490(3) . . yes
Gd(1d) O(2c) 2.566(3) . . yes
Gd(1d) O(3c) 2.568(3) . . yes
Gd(1d) O(4c) 2.506(3) . . yes
Gd(1d) O(5c) 2.547(4) . . yes
Gd(1d) O(6c) 2.564(3) . . yes
Gd(1d) O(7d) 2.282(3) . . yes
Gd(1d) O(7d) 2.289(3) . 3_657 yes
Gd(1d) N(1e) 2.589(4) . . yes
Ni(1a) S(1a) 2.168(1) . . yes
Ni(1a) S(5a) 2.164(1) . . yes
Ni(1a) S(6a) 2.177(1) . . yes
Ni(1a) S(10a) 2.159(1) . . yes
Ni(2b) S(11b) 2.171(1) . . yes
Ni(2b) S(15b) 2.177(1) . . yes
Ni(2b) S(16b) 2.152(1) . . yes
Ni(2b) S(20b) 2.162(1) . . yes
S(1a) C(1a) 1.710(4) . . yes
S(2a) C(1a) 1.754(4) . . yes
S(2a) C(2a) 1.738(5) . . yes
S(3a) C(2a) 1.653(5) . . yes
S(4a) C(2a) 1.722(5) . . yes
S(4a) C(3a) 1.742(4) . . yes
S(5a) C(3a) 1.724(4) . . yes
S(6a) C(4a) 1.718(4) . . yes
S(7a) C(4a) 1.746(4) . . yes
S(7a) C(5a) 1.733(5) . . yes
S(8a) C(5a) 1.645(4) . . yes
S(9a) C(5a) 1.738(5) . . yes
S(9a) C(6a) 1.732(4) . . yes
S(10a) C(6a) 1.720(4) . . yes
S(11b) C(7b) 1.721(4) . . yes
S(12b) C(7b) 1.749(5) . . yes
S(12b) C(8b) 1.713(6) . . yes
S(13b) C(8b) 1.659(6) . . yes
S(14b) C(8b) 1.726(6) . . yes
S(14b) C(9b) 1.736(4) . . yes
S(15b) C(9b) 1.727(5) . . yes
S(16b) C(10b) 1.701(5) . . yes
S(17b) C(10b) 1.733(5) . . yes
S(17b) C(11b) 1.718(6) . . yes
S(18b) C(11b) 1.650(5) . . yes
S(19b) C(11b) 1.720(7) . . yes
S(19b) C(12b) 1.735(5) . . yes
S(20b) C(12b) 1.718(5) . . yes
O(1c) C(13c) 1.443(6) . . yes
O(1c) C(24c) 1.447(6) . . yes
O(2c) C(14c) 1.444(6) . . yes
O(2c) C(15c) 1.430(7) . . yes
O(3c) C(16c) 1.442(6) . . yes
O(3c) C(17c) 1.425(6) . . yes
O(4c) C(18c) 1.451(6) . . yes
O(4c) C(19c) 1.456(6) . . yes
O(5c) C(20c) 1.369(8) . . yes
O(5c) C(21c) 1.474(7) . . yes
O(6c) C(22c) 1.431(7) . . yes
O(6c) C(23c) 1.438(6) . . yes
N(1e) C(25e) 1.132(6) . . yes
C(1a) C(3a) 1.353(6) . . yes
C(4a) C(6a) 1.361(6) . . yes
C(7b) C(9b) 1.348(7) . . yes
C(10b) C(12b) 1.354(7) . . yes
C(13c) C(14c) 1.502(8) . . yes
C(15c) C(16c) 1.515(9) . . yes
C(17c) C(18c) 1.498(8) . . yes
C(19c) C(20c) 1.41(1) . . yes
C(21c) C(22c) 1.446(10) . . yes
C(23c) C(24c) 1.502(9) . . yes
C(25e) C(26e) 1.468(7) . . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Gd(1d) O(2c) 2.566(3) . . ?
Gd(1d) O(3c) 2.568(3) . . ?
Gd(1d) O(4c) 2.506(3) . . ?
Gd(1d) O(5c) 2.547(4) . . ?
Gd(1d) O(6c) 2.564(3) . . ?
Gd(1d) N(1e) 2.589(4) . . ?
Ni(2b) S(16b) 3.290(2) . 3_556 ?
S(2a) S(7a) 3.492(2) . 1_455 ?
S(4a) S(9a) 3.381(2) . 4_455 ?
S(4a) S(8a) 3.555(2) . 4_455 ?
S(4a) C(5a) 3.581(5) . 4_455 ?
S(9a) S(19b) 3.584(2) . 3_656 ?
S(12b) C(23c) 3.555(6) . 3_657 ?
S(13b) O(3c) 3.218(4) . 3_557 ?
S(13b) O(7d) 3.463(4) . 3_557 ?
S(13b) C(16c) 3.514(6) . 3_557 ?
S(13b) C(17c) 3.519(7) . 3_557 ?
S(13b) C(15c) 3.562(8) . 3_557 ?
S(14b) C(22c) 3.445(6) . 1_455 ?
S(15b) C(12b) 3.536(6) . 3_556 ?
S(16b) C(26e) 3.554(5) . 4_454 ?
C(1a) C(14c) 3.595(7) . 4_454 ?
C(3a) C(14c) 3.415(7) . 4_454 ?
