#------------------------------------------------------------------------------
#$Date: 2017-01-03 13:12:59 +0200 (Tue, 03 Jan 2017) $
#$Revision: 189754 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/50/4305025.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_4305025
loop_
_publ_author_name
'Vadapalli Chandrasekhar'
'Balasubramanian Murugesa Pandian'
'Ramamoorthy Boomishankar'
'Alexander Steiner'
'Jagadese J. Vittal'
'Ahmad Houri'
'Rodolphe Clérac'
_publ_contact_author_address
;Head, Department of Chemistry
Indian Institute of Technology Kanpur
Kanpur 208016
Uttarpradesh
India
;
_publ_contact_author_email       vc@iitk.ac.in
_publ_contact_author_fax         '+91-512-259 7436'
_publ_contact_author_name        'Prof. V. Chandrasekhar'
_publ_contact_author_phone       '+91-512-259 7259'
_publ_section_title
;
 Trinuclear Heterobimetallic Ni2Ln complexes [L2Ni2Ln][ClO4] (Ln = La, Ce,
 Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, and Er; LH3=
 (S)P[N(Me)N=CH-C6H3-2-OH-3-OMe]3): From Simple Paramagnetic Complexes
 to Single-Molecule Magnet Behavior
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4918
_journal_page_last               4929
_journal_paper_doi               10.1021/ic800199x
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C58 H74 Cl7 Gd N12 Ni2 O20 P2 S2'
_chemical_formula_weight         1908.17
_chemical_name_systematic        ?
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 120.900(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   20.818(5)
_cell_length_b                   11.710(5)
_cell_length_c                   17.861(5)
_cell_measurement_reflns_used    5056
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.66
_cell_volume                     3736(2)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9879
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    1.802
_exptl_absorpt_correction_T_max  0.7614
_exptl_absorpt_correction_T_min  0.7145
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1934
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.548(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         6193
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0404P)²+17.4376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                5979
_reflns_number_total             6193
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800199x-file004_07.cif
_cod_data_source_block           Ni2GD
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-03

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4305025
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Gd1 Gd 0.0000 0.356014(18) 0.5000 0.01425(9) Uani 1 2 d S . . 0
Ni1 Ni 0.10572(3) 0.35002(9) 0.71571(3) 0.01380(13) Uani 1 1 d . . . 0
P1 P 0.21051(7) 0.34276(15) 0.92855(8) 0.0168(3) Uani 1 1 d . . . 0
S1 S 0.27206(7) 0.33657(12) 1.05369(8) 0.0225(3) Uani 1 1 d . . . 0
N1 N 0.2290(3) 0.2376(4) 0.8798(3) 0.0173(11) Uani 1 1 d . . . 0
N2 N 0.2041(2) 0.2609(4) 0.7886(3) 0.0153(9) Uani 1 1 d . . . 0
N3 N 0.2201(3) 0.4636(4) 0.8859(3) 0.0179(11) Uani 1 1 d . . . 0
N4 N 0.1579(2) 0.4867(4) 0.7991(3) 0.0179(10) Uani 1 1 d . . . 0
N5 N 0.1195(2) 0.3336(3) 0.8929(2) 0.0161(10) Uani 1 1 d . . . 0
N6 N 0.0754(2) 0.2942(4) 0.8028(3) 0.0151(9) Uani 1 1 d . . . 0
O1 O 0.12998(16) 0.3507(4) 0.61707(18) 0.0157(6) Uani 1 1 d . . . 0
O2 O 0.12453(16) 0.3626(4) 0.46966(19) 0.0192(7) Uani 1 1 d . . . 0
O3 O 0.0292(2) 0.4639(3) 0.6293(3) 0.0140(9) Uani 1 1 d . . . 0
O4 O -0.0733(2) 0.5679(4) 0.4918(3) 0.0162(9) Uani 1 1 d . . . 0
O5 O 0.0232(2) 0.2434(3) 0.6252(3) 0.0159(9) Uani 1 1 d . . . 0
O6 O -0.0739(2) 0.1406(4) 0.4870(3) 0.0184(9) Uani 1 1 d . . . 0
O7 O -0.0225(5) 0.0483(6) 0.9271(4) 0.102(3) Uani 1 1 d . . . 0
O8 O 0.0596(3) 0.1870(7) 1.0119(5) 0.093(3) Uani 1 1 d . . . 0
Cl1 Cl 0.0000 0.1195(2) 1.0000 0.0391(6) Uani 1 2 d S . . 0
Cl2 Cl 0.83265(19) 0.2249(2) 0.76158(19) 0.0869(10) Uani 1 1 d . . . 0
Cl3 Cl 0.72095(10) 0.38274(16) 0.74478(10) 0.0455(5) Uani 1 1 d . . . 0
Cl4 Cl 0.87547(13) 0.4520(2) 0.8381(2) 0.0826(9) Uani 1 1 d . . . 0
C1 C 0.2237(3) 0.1181(5) 0.8984(4) 0.0236(12) Uani 1 1 d . . . 0
H1A H 0.1727 0.0906 0.8591 0.035 Uiso 1 1 calc R . . 0
H1B H 0.2361 0.1104 0.9590 0.035 Uiso 1 1 calc R . . 0
H1C H 0.2590 0.0729 0.8896 0.035 Uiso 1 1 calc R . . 0
C2 C 0.2550(3) 0.2397(5) 0.7712(4) 0.0198(11) Uani 1 1 d . . . 0
H2 H 0.3010 0.2104 0.8174 0.024 Uiso 1 1 calc R . . 0
C3 C 0.2496(3) 0.2558(5) 0.6879(3) 0.0192(11) Uani 1 1 d . . . 0
C4 C 0.1879(3) 0.3096(5) 0.6159(3) 0.0169(11) Uani 1 1 d . . . 0
C5 C 0.1895(3) 0.3153(4) 0.5371(3) 0.0174(11) Uani 1 1 d . . . 0
C6 C 0.2464(3) 0.2730(5) 0.5300(3) 0.0207(12) Uani 1 1 d . . . 0
H6 H 0.2448 0.2777 0.4760 0.025 Uiso 1 1 calc R . . 0
C7 C 0.3079(3) 0.2219(5) 0.6024(4) 0.0280(13) Uani 1 1 d . . . 0
H7 H 0.3488 0.1938 0.5982 0.034 Uiso 1 1 calc R . . 0
C8 C 0.3084(3) 0.2129(5) 0.6789(4) 0.0225(12) Uani 1 1 d . . . 0
H8 H 0.3496 0.1767 0.7274 0.027 Uiso 1 1 calc R . . 0
C9 C 0.1254(3) 0.3918(5) 0.3922(3) 0.0213(13) Uani 1 1 d . . . 0
H9A H 0.1636 0.4502 0.4061 0.032 Uiso 1 1 calc R . . 0
H9B H 0.0762 0.4216 0.3481 0.032 Uiso 1 1 calc R . . 0
H9C H 0.1369 0.3237 0.3694 0.032 Uiso 1 1 calc R . . 0
C10 C 0.2924(3) 0.5009(5) 0.9001(4) 0.0275(13) Uani 1 1 d . . . 0
H10A H 0.2991 0.4715 0.8533 0.041 Uiso 1 1 calc R . . 0
H10B H 0.3325 0.4718 0.9564 0.041 Uiso 1 1 calc R . . 0
H10C H 0.2942 0.5846 0.9004 0.041 Uiso 1 1 calc R . . 0
C11 C 0.1326(3) 0.5890(5) 0.7910(3) 0.0175(11) Uani 1 1 d . . . 0
H11 H 0.1573 0.6366 0.8411 0.021 Uiso 1 1 calc R . . 0
C12 C 0.0711(3) 0.6387(5) 0.7140(3) 0.0178(11) Uani 1 1 d . . . 0
C13 C 0.0240(3) 0.5754(5) 0.6371(3) 0.0149(10) Uani 1 1 d . . . 0
C14 C -0.0315(3) 0.6364(5) 0.5648(3) 0.0148(10) Uani 1 1 d . . . 0
C15 C -0.0408(3) 0.7522(5) 0.5665(3) 0.0173(11) Uani 1 1 d . . . 0
H15 H -0.0780 0.7909 0.5159 0.021 Uiso 1 1 calc R . . 0
C16 C 0.0053(3) 0.8133(5) 0.6439(3) 0.0220(12) Uani 1 1 d . . . 0
H16 H -0.0009 0.8933 0.6463 0.026 Uiso 1 1 calc R . . 0
C17 C 0.0592(3) 0.7560(5) 0.7159(4) 0.0219(12) Uani 1 1 d . . . 0
H17 H 0.0893 0.7971 0.7685 0.026 Uiso 1 1 calc R . . 0
C18 C -0.1420(3) 0.6141(5) 0.4224(3) 0.0198(12) Uani 1 1 d . . . 0
H18A H -0.1750 0.6335 0.4446 0.030 Uiso 1 1 calc R . . 0
H18B H -0.1666 0.5574 0.3757 0.030 Uiso 1 1 calc R . . 0
H18C H -0.1315 0.6830 0.3994 0.030 Uiso 1 1 calc R . . 0
C19 C 0.0805(3) 0.4163(6) 0.9169(4) 0.0257(13) Uani 1 1 d . . . 0
H19A H 0.0601 0.4777 0.8735 0.038 Uiso 1 1 calc R . . 0
H19B H 0.1157 0.4486 0.9744 0.038 Uiso 1 1 calc R . . 0
H19C H 0.0395 0.3782 0.9190 0.038 Uiso 1 1 calc R . . 0
C20 C 0.0330(3) 0.2098(5) 0.7957(3) 0.0171(11) Uani 1 1 d . . . 0
H20 H 0.0346 0.1848 0.8471 0.020 Uiso 1 1 calc R . . 0
C21 C -0.0168(3) 0.1500(4) 0.7153(3) 0.0175(11) Uani 1 1 d . . . 0
C22 C -0.0205(3) 0.1709(5) 0.6354(3) 0.0165(11) Uani 1 1 d . . . 0
C23 C -0.0754(3) 0.1114(4) 0.5613(3) 0.0161(11) Uani 1 1 d . . . 0
C24 C -0.1242(3) 0.0364(5) 0.5648(3) 0.0184(11) Uani 1 1 d . . . 0
H24 H -0.1612 -0.0009 0.5133 0.022 Uiso 1 1 calc R . . 0
C25 C -0.1190(3) 0.0150(5) 0.6452(4) 0.0208(12) Uani 1 1 d . . . 0
H25 H -0.1525 -0.0371 0.6485 0.025 Uiso 1 1 calc R . . 0
C26 C -0.0657(3) 0.0693(5) 0.7185(3) 0.0190(11) Uani 1 1 d . . . 0
H26 H -0.0613 0.0524 0.7729 0.023 Uiso 1 1 calc R . . 0
C27 C -0.1118(3) 0.0628(5) 0.4148(3) 0.0219(12) Uani 1 1 d . . . 0
H27A H -0.0914 -0.0143 0.4337 0.033 Uiso 1 1 calc R . . 0
H27B H -0.1045 0.0871 0.3673 0.033 Uiso 1 1 calc R . . 0
H27C H -0.1654 0.0624 0.3944 0.033 Uiso 1 1 calc R . . 0
C28 C 0.8138(4) 0.3350(6) 0.8121(4) 0.0403(19) Uani 1 1 d . . . 0
H28 H 0.8192 0.3051 0.8676 0.048 Uiso 1 1 calc R . . 0
C29 C 0.4430(4) 0.1533(7) 0.9679(6) 0.062(3) Uani 1 1 d . . . 3
O9 O 0.4230(3) 0.2558(6) 0.9898(5) 0.082(2) Uani 1 1 d . . . 1
O10 O 0.5258(5) 0.2850(8) 0.1355(5) 0.116(3) Uani 1 1 d U . . 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'
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'
P P 0.1023 0.0942 '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'
S S 0.1246 0.1234 '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
O3 Gd1 O3 117.07(19) . 2_556 ?
O3 Gd1 O5 177.13(17) . 2_556 ?
O3 Gd1 O5 64.51(10) 2_556 2_556 ?
O3 Gd1 O5 64.51(10) . . ?
O3 Gd1 O5 177.13(16) 2_556 . ?
O5 Gd1 O5 114.03(19) 2_556 . ?
O3 Gd1 O1 117.27(13) . 2_556 ?
O3 Gd1 O1 64.44(13) 2_556 2_556 ?
O5 Gd1 O1 65.49(13) 2_556 2_556 ?
O5 Gd1 O1 112.77(13) . 2_556 ?
O3 Gd1 O1 64.44(13) . . ?
O3 Gd1 O1 117.27(13) 2_556 . ?
O5 Gd1 O1 112.77(13) 2_556 . ?
O5 Gd1 O1 65.49(13) . . ?
O1 Gd1 O1 177.1(2) 2_556 . ?
O3 Gd1 O4 68.54(13) . 2_556 ?
O3 Gd1 O4 57.67(12) 2_556 2_556 ?
O5 Gd1 O4 111.45(13) 2_556 2_556 ?
O5 Gd1 O4 124.99(13) . 2_556 ?
O1 Gd1 O4 113.17(14) 2_556 2_556 ?
O1 Gd1 O4 69.55(14) . 2_556 ?
O3 Gd1 O4 57.67(12) . . ?
O3 Gd1 O4 68.54(13) 2_556 . ?
O5 Gd1 O4 124.99(12) 2_556 . ?
O5 Gd1 O4 111.45(13) . . ?
O1 Gd1 O4 69.55(14) 2_556 . ?
O1 Gd1 O4 113.17(14) . . ?
O4 Gd1 O4 60.78(17) 2_556 . ?
O3 Gd1 O6 113.17(13) . . ?
O3 Gd1 O6 120.96(12) 2_556 . ?
O5 Gd1 O6 66.83(13) 2_556 . ?
O5 Gd1 O6 56.40(13) . . ?
O1 Gd1 O6 66.30(14) 2_556 . ?
O1 Gd1 O6 110.95(14) . . ?
O4 Gd1 O6 178.28(14) 2_556 . ?
O4 Gd1 O6 120.05(9) . . ?
O3 Gd1 O6 120.96(12) . 2_556 ?
O3 Gd1 O6 113.17(13) 2_556 2_556 ?
O5 Gd1 O6 56.40(13) 2_556 2_556 ?
O5 Gd1 O6 66.83(13) . 2_556 ?
O1 Gd1 O6 110.95(14) 2_556 2_556 ?
O1 Gd1 O6 66.30(14) . 2_556 ?
O4 Gd1 O6 120.05(9) 2_556 2_556 ?
O4 Gd1 O6 178.28(14) . 2_556 ?
O6 Gd1 O6 59.17(17) . 2_556 ?
O3 Gd1 O2 67.64(12) . 2_556 ?
O3 Gd1 O2 110.66(12) 2_556 2_556 ?
O5 Gd1 O2 114.36(13) 2_556 2_556 ?
O5 Gd1 O2 67.44(13) . 2_556 ?
O1 Gd1 O2 56.98(9) 2_556 2_556 ?
O1 Gd1 O2 123.11(9) . 2_556 ?
O4 Gd1 O2 117.87(14) 2_556 2_556 ?
O4 Gd1 O2 59.13(13) . 2_556 ?
O6 Gd1 O2 63.36(13) . 2_556 ?
O6 Gd1 O2 119.63(14) 2_556 2_556 ?
O3 Gd1 O2 110.66(12) . . ?
O3 Gd1 O2 67.64(12) 2_556 . ?
O5 Gd1 O2 67.44(13) 2_556 . ?
O5 Gd1 O2 114.36(13) . . ?
O1 Gd1 O2 123.11(9) 2_556 . ?
O1 Gd1 O2 56.98(9) . . ?
O4 Gd1 O2 59.13(13) 2_556 . ?
O4 Gd1 O2 117.87(14) . . ?
O6 Gd1 O2 119.63(14) . . ?
O6 Gd1 O2 63.36(13) 2_556 . ?
O2 Gd1 O2 177.0(2) 2_556 . ?
O3 Ni1 N2 160.92(17) . . ?
O3 Ni1 N6 110.76(17) . . ?
N2 Ni1 N6 87.30(17) . . ?
O3 Ni1 O5 77.94(12) . . ?
N2 Ni1 O5 110.25(17) . . ?
N6 Ni1 O5 86.84(17) . . ?
O3 Ni1 O1 77.92(16) . . ?
N2 Ni1 O1 86.67(16) . . ?
N6 Ni1 O1 161.35(19) . . ?
O5 Ni1 O1 78.74(16) . . ?
O3 Ni1 N4 87.48(17) . . ?
N2 Ni1 N4 87.31(17) . . ?
N6 Ni1 N4 87.29(17) . . ?
O5 Ni1 N4 161.18(17) . . ?
O1 Ni1 N4 110.02(18) . . ?
O3 Ni1 Gd1 46.64(11) . . ?
N2 Ni1 Gd1 126.65(12) . . ?
N6 Ni1 Gd1 127.28(12) . . ?
O5 Ni1 Gd1 46.73(12) . . ?
O1 Ni1 Gd1 46.85(8) . . ?
N4 Ni1 Gd1 127.52(13) . . ?
N1 P1 N5 106.0(2) . . ?
N1 P1 N3 105.9(2) . . ?
N5 P1 N3 105.1(2) . . ?
N1 P1 S1 112.7(2) . . ?
N5 P1 S1 112.96(16) . . ?
N3 P1 S1 113.47(19) . . ?
C1 N1 N2 114.2(4) . . ?
C1 N1 P1 121.8(4) . . ?
N2 N1 P1 113.7(4) . . ?
C2 N2 N1 111.9(4) . . ?
C2 N2 Ni1 128.8(4) . . ?
N1 N2 Ni1 118.0(3) . . ?
N4 N3 C10 114.0(5) . . ?
N4 N3 P1 113.4(4) . . ?
C10 N3 P1 122.0(4) . . ?
C11 N4 N3 112.5(4) . . ?
C11 N4 Ni1 127.3(4) . . ?
N3 N4 Ni1 118.4(3) . . ?
N6 N5 C19 113.8(4) . . ?
N6 N5 P1 113.0(3) . . ?
C19 N5 P1 122.6(4) . . ?
C20 N6 N5 111.3(4) . . ?
C20 N6 Ni1 128.9(3) . . ?
N5 N6 Ni1 118.0(3) . . ?
C4 O1 Ni1 130.0(3) . . ?
C4 O1 Gd1 128.7(3) . . ?
Ni1 O1 Gd1 94.71(11) . . ?
C5 O2 C9 116.4(4) . . ?
C5 O2 Gd1 113.2(3) . . ?
C9 O2 Gd1 129.8(3) . . ?
C13 O3 Ni1 129.7(3) . . ?
C13 O3 Gd1 128.4(3) . . ?
Ni1 O3 Gd1 95.52(16) . . ?
C14 O4 C18 117.3(4) . . ?
C14 O4 Gd1 112.9(3) . . ?
C18 O4 Gd1 129.6(3) . . ?
C22 O5 Ni1 129.4(4) . . ?
C22 O5 Gd1 130.6(3) . . ?
Ni1 O5 Gd1 94.87(16) . . ?
C23 O6 C27 115.4(4) . . ?
C23 O6 Gd1 114.2(3) . . ?
C27 O6 Gd1 130.4(3) . . ?
O8 Cl1 O8 110.8(7) . 2_557 ?
O8 Cl1 O7 110.3(4) . 2_557 ?
O8 Cl1 O7 109.0(5) 2_557 2_557 ?
O8 Cl1 O7 109.0(5) . . ?
O8 Cl1 O7 110.3(4) 2_557 . ?
O7 Cl1 O7 107.3(6) 2_557 . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 C3 126.3(5) . . ?
N2 C2 H2 116.9 . . ?
C3 C2 H2 116.9 . . ?
C8 C3 C4 119.4(5) . . ?
C8 C3 C2 117.3(5) . . ?
C4 C3 C2 123.2(5) . . ?
O1 C4 C3 124.2(5) . . ?
O1 C4 C5 119.1(5) . . ?
C3 C4 C5 116.6(5) . . ?
C6 C5 O2 125.3(5) . . ?
C6 C5 C4 122.8(5) . . ?
O2 C5 C4 111.8(4) . . ?
C5 C6 C7 120.1(5) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 119.2(5) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 C3 121.8(5) . . ?
C7 C8 H8 119.1 . . ?
C3 C8 H8 119.1 . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 C12 126.6(5) . . ?
N4 C11 H11 116.7 . . ?
C12 C11 H11 116.7 . . ?
C17 C12 C13 119.6(5) . . ?
C17 C12 C11 117.2(5) . . ?
C13 C12 C11 123.2(5) . . ?
O3 C13 C14 118.5(5) . . ?
O3 C13 C12 124.3(5) . . ?
C14 C13 C12 117.2(5) . . ?
C15 C14 O4 124.3(5) . . ?
C15 C14 C13 122.6(5) . . ?
O4 C14 C13 113.0(5) . . ?
C14 C15 C16 119.4(5) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 119.3(5) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C12 121.8(5) . . ?
C16 C17 H17 119.1 . . ?
C12 C17 H17 119.1 . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N6 C20 C21 125.2(5) . . ?
N6 C20 H20 117.4 . . ?
C21 C20 H20 117.4 . . ?
C22 C21 C26 119.4(5) . . ?
C22 C21 C20 123.9(5) . . ?
C26 C21 C20 116.7(5) . . ?
O5 C22 C23 118.1(5) . . ?
O5 C22 C21 124.5(5) . . ?
C23 C22 C21 117.5(5) . . ?
C24 C23 O6 125.8(5) . . ?
C24 C23 C22 122.5(5) . . ?
O6 C23 C22 111.7(5) . . ?
C23 C24 C25 119.4(5) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 119.7(5) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C21 121.5(5) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
O6 C27 H27A 109.5 . . ?
O6 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O6 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Cl2 C28 Cl3 110.1(4) . . ?
Cl2 C28 Cl4 112.6(4) . . ?
Cl3 C28 Cl4 109.1(4) . . ?
Cl2 C28 H28 108.3 . . ?
Cl3 C28 H28 108.3 . . ?
Cl4 C28 H28 108.3 . . ?
O9 C29 C29 105.8(4) . 2_657 ?
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 O3 2.421(4) . ?
Gd1 O3 2.421(4) 2_556 ?
Gd1 O5 2.422(4) 2_556 ?
Gd1 O5 2.422(4) . ?
Gd1 O1 2.426(3) 2_556 ?
Gd1 O1 2.426(3) . ?
Gd1 O4 2.877(4) 2_556 ?
Gd1 O4 2.877(4) . ?
Gd1 O6 2.901(4) . ?
Gd1 O6 2.901(4) 2_556 ?
Gd1 O2 2.909(3) 2_556 ?
Gd1 O2 2.909(3) . ?
Ni1 O3 2.043(4) . ?
Ni1 N2 2.059(4) . ?
Ni1 N6 2.063(4) . ?
Ni1 O5 2.066(4) . ?
Ni1 O1 2.067(3) . ?
Ni1 N4 2.073(5) . ?
P1 N1 1.664(5) . ?
P1 N5 1.664(4) . ?
P1 N3 1.667(6) . ?
P1 S1 1.9238(18) . ?
N1 C1 1.455(8) . ?
N1 N2 1.458(6) . ?
N2 C2 1.273(7) . ?
N3 N4 1.447(6) . ?
N3 C10 1.458(8) . ?
N4 C11 1.286(7) . ?
N5 N6 1.459(5) . ?
N5 C19 1.463(7) . ?
N6 C20 1.287(7) . ?
O1 C4 1.309(6) . ?
O2 C5 1.383(6) . ?
O2 C9 1.435(6) . ?
O3 C13 1.323(7) . ?
O4 C14 1.391(7) . ?
O4 C18 1.434(6) . ?
O5 C22 1.324(7) . ?
O6 C23 1.387(7) . ?
O6 C27 1.438(7) . ?
O7 Cl1 1.408(7) . ?
O8 Cl1 1.392(6) . ?
Cl1 O8 1.392(6) 2_557 ?
Cl1 O7 1.408(7) 2_557 ?
Cl2 C28 1.731(7) . ?
Cl3 C28 1.763(6) . ?
Cl4 C28 1.769(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.445(8) . ?
C2 H2 0.9500 . ?
C3 C8 1.406(8) . ?
C3 C4 1.416(7) . ?
C4 C5 1.426(7) . ?
C5 C6 1.349(8) . ?
C6 C7 1.403(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.366(8) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.436(7) . ?
C11 H11 0.9500 . ?
C12 C17 1.399(8) . ?
C12 C13 1.419(8) . ?
C13 C14 1.408(7) . ?
C14 C15 1.373(8) . ?
C15 C16 1.407(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.371(8) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.448(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.411(7) . ?
C21 C26 1.411(8) . ?
C22 C23 1.411(7) . ?
C23 C24 1.368(8) . ?
C24 C25 1.407(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.363(8) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C29 O9 1.390(12) . ?
C29 C29 2.039(14) 2_657 ?
