#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:59:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179998 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/92/7029245.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_7029245
loop_
_publ_author_name
'Upadhyay, Apoorva'
'Komatireddy, Navatha'
'Ghirri, Alberto'
'Tuna, Floriana'
'Langley, Stuart K.'
'Srivastava, Anant K.'
'Sañudo, E Carolina'
'Moubaraki, Boujemaa'
'Murray, Keith S.'
'McInnes, Eric J. L.'
'Affronte, Marco'
'Shanmugam, Maheswaran'
_publ_section_title
;
 Synthesis and magnetothermal properties of a ferromagnetically coupled
 Ni(II)-Gd(III)-Ni(II) cluster.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              259
_journal_page_last               266
_journal_paper_doi               10.1039/c3dt52384e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C84 H72 Gd N7 Ni2 O15'
_chemical_formula_weight         1694.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.00
_cell_angle_beta                 120.296(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.8250(18)
_cell_length_b                   23.4590(18)
_cell_length_c                   18.6760(14)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.32
_cell_volume                     8634.4(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            75627
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    1.254
_exptl_absorpt_correction_T_max  0.8955
_exptl_absorpt_correction_T_min  0.8057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             3460
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.834
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         10760
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0365
_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)+(0.0585P)²+11.6241P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                8775
_reflns_number_total             10760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52384e.txt
_cod_data_source_block           trial2_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/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 
;
_cod_original_cell_volume        8634.4(11)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7029245
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.5000 0.096861(7) 0.2500 0.01478(6) Uani 1 2 d S . .
Ni1 Ni 0.651787(15) 0.097189(13) 0.265851(19) 0.01221(8) Uani 1 1 d . . .
N1 N 0.7089(3) 0.1723(3) -0.0453(3) 0.102(3) Uani 0.50 1 d PDU . .
O3 O 0.6471(4) 0.1754(4) -0.0685(7) 0.051(3) Uani 0.25 1 d PDU A 1
O2 O 0.7320(6) 0.1286(5) -0.0609(11) 0.143(5) Uani 0.25 1 d PDU A 1
O1 O 0.7477(6) 0.2128(5) -0.0063(10) 0.136(5) Uani 0.25 1 d PDU . 1
O1A O 0.7671(5) 0.1788(8) -0.0350(14) 0.163(6) Uani 0.25 1 d PDU A 2
O3A O 0.6749(8) 0.2148(5) -0.0474(9) 0.097(4) Uani 0.25 1 d PDU A 2
O2A O 0.6847(9) 0.1232(4) -0.0534(14) 0.180(7) Uani 0.25 1 d PDU A 2
N11 N 0.71913(11) 0.02746(9) 0.31851(14) 0.0161(4) Uani 1 1 d . . .
N31 N 0.72356(11) 0.16080(9) 0.33651(14) 0.0165(4) Uani 1 1 d . . .
N51 N 0.66216(11) 0.10445(9) 0.15945(14) 0.0165(4) Uani 1 1 d . . .
O21 O 0.57415(9) 0.03968(7) 0.22214(11) 0.0147(3) Uani 1 1 d . . .
O22 O 0.45861(9) -0.00929(8) 0.15354(11) 0.0166(4) Uani 1 1 d . . .
O31 O 0.61920(9) 0.10297(7) 0.34981(11) 0.0142(3) Uani 1 1 d . . .
O32 O 0.55451(9) 0.09401(8) 0.42790(11) 0.0164(4) Uani 1 1 d . . .
O51 O 0.56754(9) 0.14792(7) 0.20547(11) 0.0147(3) Uani 1 1 d . . .
O52 O 0.46230(9) 0.20864(8) 0.16454(12) 0.0199(4) Uani 1 1 d . . .
C11 C 0.63530(13) -0.04803(11) 0.24322(16) 0.0164(5) Uani 1 1 d . . .
C12 C 0.62994(14) -0.10762(11) 0.22780(17) 0.0191(5) Uani 1 1 d . . .
H12 H 0.6701 -0.1296 0.2473 0.023 Uiso 1 1 calc R . .
C13 C 0.56807(15) -0.13418(11) 0.18538(17) 0.0212(6) Uani 1 1 d . . .
H13 H 0.5658 -0.1739 0.1746 0.025 Uiso 1 1 calc R . .
C14 C 0.50797(14) -0.10256(11) 0.15772(17) 0.0185(5) Uani 1 1 d . . .
H14 H 0.4650 -0.1208 0.1291 0.022 Uiso 1 1 calc R . .
C15 C 0.51227(13) -0.04487(11) 0.17267(15) 0.0149(5) Uani 1 1 d . . .
C16 C 0.57544(13) -0.01549(10) 0.21322(15) 0.0139(5) Uani 1 1 d . . .
C17 C 0.70227(13) -0.02474(11) 0.29513(16) 0.0167(5) Uani 1 1 d . . .
H17 H 0.7387 -0.0512 0.3146 0.020 Uiso 1 1 calc R . .
C18 C 0.79093(13) 0.03606(11) 0.37456(16) 0.0181(5) Uani 1 1 d . . .
C19 C 0.81299(14) 0.05308(12) 0.45552(17) 0.0213(6) Uani 1 1 d . . .
H19 H 0.7813 0.0580 0.4738 0.026 Uiso 1 1 calc R . .
C20 C 0.88171(15) 0.06295(14) 0.50966(18) 0.0270(6) Uani 1 1 d . . .
H20 H 0.8969 0.0750 0.5649 0.032 Uiso 1 1 calc R . .
C21 C 0.92831(15) 0.05512(15) 0.4829(2) 0.0311(7) Uani 1 1 d . . .
H21 H 0.9752 0.0619 0.5200 0.037 Uiso 1 1 calc R . .
C22 C 0.90620(15) 0.03757(15) 0.4027(2) 0.0304(7) Uani 1 1 d . . .
H22 H 0.9380 0.0322 0.3847 0.036 Uiso 1 1 calc R . .
C23 C 0.83762(14) 0.02768(13) 0.34815(18) 0.0233(6) Uani 1 1 d . . .
H23 H 0.8226 0.0153 0.2931 0.028 Uiso 1 1 calc R . .
C24 C 0.39212(13) -0.03010(12) 0.09526(17) 0.0225(6) Uani 1 1 d . . .
H24A H 0.3903 -0.0403 0.0433 0.034 Uiso 1 1 calc R . .
H24B H 0.3585 -0.0004 0.0845 0.034 Uiso 1 1 calc R . .
H24C H 0.3822 -0.0639 0.1182 0.034 Uiso 1 1 calc R . .
C31 C 0.71141(13) 0.15510(11) 0.45995(16) 0.0170(5) Uani 1 1 d . . .
C32 C 0.74012(14) 0.17580(12) 0.54217(17) 0.0215(6) Uani 1 1 d . . .
H32 H 0.7825 0.1951 0.5667 0.026 Uiso 1 1 calc R . .
C33 C 0.70818(15) 0.16867(12) 0.58720(17) 0.0227(6) Uani 1 1 d . . .
H33 H 0.7287 0.1823 0.6426 0.027 Uiso 1 1 calc R . .
C34 C 0.64485(14) 0.14102(11) 0.55098(16) 0.0196(5) Uani 1 1 d . . .
H34 H 0.6217 0.1370 0.5811 0.023 Uiso 1 1 calc R . .
C35 C 0.61666(12) 0.11980(11) 0.47172(16) 0.0148(5) Uani 1 1 d . . .
C36 C 0.64937(13) 0.12501(10) 0.42456(15) 0.0145(5) Uani 1 1 d . . .
C37 C 0.74316(13) 0.17216(11) 0.41300(17) 0.0192(5) Uani 1 1 d . . .
H37 H 0.7833 0.1944 0.4420 0.023 Uiso 1 1 calc R . .
C38 C 0.76180(14) 0.18920(12) 0.30541(17) 0.0197(5) Uani 1 1 d . . .
C39 C 0.72821(16) 0.22889(12) 0.24178(18) 0.0249(6) Uani 1 1 d . . .
H39 H 0.6818 0.2374 0.2215 0.030 Uiso 1 1 calc R . .
C40 C 0.76305(18) 0.25579(13) 0.20831(19) 0.0327(7) Uani 1 1 d . . .
H40 H 0.7403 0.2827 0.1649 0.039 Uiso 1 1 calc R . .
C41 C 0.83142(18) 0.24340(15) 0.2383(2) 0.0356(8) Uani 1 1 d . . .
H41 H 0.8548 0.2612 0.2143 0.043 Uiso 1 1 calc R . .
C42 C 0.86466(16) 0.20562(15) 0.3021(2) 0.0341(7) Uani 1 1 d . . .
H42 H 0.9114 0.1980 0.3231 0.041 Uiso 1 1 calc R . .
C43 C 0.83013(15) 0.17802(13) 0.33673(18) 0.0257(6) Uani 1 1 d . . .
H43 H 0.8534 0.1519 0.3812 0.031 Uiso 1 1 calc R . .
C44 C 0.52480(14) 0.07295(12) 0.47437(17) 0.0207(5) Uani 1 1 d . . .
H44A H 0.5549 0.0445 0.5144 0.031 Uiso 1 1 calc R . .
H44B H 0.4808 0.0554 0.4365 0.031 Uiso 1 1 calc R . .
H44C H 0.5183 0.1046 0.5039 0.031 Uiso 1 1 calc R . .
C51 C 0.58189(14) 0.18462(12) 0.09538(17) 0.0202(5) Uani 1 1 d . . .
C52 C 0.56139(16) 0.22621(14) 0.03188(19) 0.0287(7) Uani 1 1 d . . .
H52 H 0.5834 0.2280 0.0003 0.034 Uiso 1 1 calc R . .
C53 C 0.51035(16) 0.26369(14) 0.0157(2) 0.0310(7) Uani 1 1 d . . .
H53 H 0.4986 0.2923 -0.0253 0.037 Uiso 1 1 calc R . .
C54 C 0.47522(15) 0.26019(13) 0.05899(19) 0.0261(6) Uani 1 1 d . . .
H54 H 0.4389 0.2856 0.0466 0.031 Uiso 1 1 calc R . .
C55 C 0.49410(14) 0.21940(11) 0.11994(17) 0.0200(5) Uani 1 1 d . . .
C56 C 0.54985(13) 0.18259(11) 0.14241(16) 0.0168(5) Uani 1 1 d . . .
C57 C 0.63385(14) 0.14452(12) 0.10480(16) 0.0196(5) Uani 1 1 d . . .
C58 C 0.71212(13) 0.07294(12) 0.15028(16) 0.0179(5) Uani 1 1 d . . .
C59 C 0.70420(14) 0.01484(12) 0.13358(16) 0.0199(5) Uani 1 1 d . . .
H59 H 0.6657 -0.0045 0.1284 0.024 Uiso 1 1 calc R . .
C60 C 0.75256(15) -0.01492(13) 0.12440(18) 0.0264(6) Uani 1 1 d . . .
H60 H 0.7467 -0.0545 0.1123 0.032 Uiso 1 1 calc R . .
C61 C 0.80948(16) 0.01290(14) 0.13283(19) 0.0293(7) Uani 1 1 d . . .
H61 H 0.8430 -0.0078 0.1278 0.035 Uiso 1 1 calc R . .
C62 C 0.81723(16) 0.07129(14) 0.1487(2) 0.0298(7) Uani 1 1 d . . .
H62 H 0.8560 0.0905 0.1542 0.036 Uiso 1 1 calc R . .
C63 C 0.76818(16) 0.10161(12) 0.15657(19) 0.0241(6) Uani 1 1 d . . .
H63 H 0.7729 0.1416 0.1661 0.029 Uiso 1 1 calc R . .
C64 C 0.41397(15) 0.24971(13) 0.1583(2) 0.0268(6) Uani 1 1 d . . .
H64A H 0.4354 0.2874 0.1736 0.040 Uiso 1 1 calc R . .
H64B H 0.3974 0.2392 0.1958 0.040 Uiso 1 1 calc R . .
H64C H 0.3758 0.2508 0.1011 0.040 Uiso 1 1 calc R . .
H57 H 0.6478(14) 0.1491(12) 0.0608(18) 0.011(7) 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'
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
O31 Gd1 O31 173.16(8) . 2_655
O31 Gd1 O51 64.33(6) . .
O31 Gd1 O51 111.96(6) 2_655 .
O31 Gd1 O51 111.96(6) . 2_655
O31 Gd1 O51 64.33(6) 2_655 2_655
O51 Gd1 O51 120.33(8) . 2_655
O31 Gd1 O21 63.76(6) . .
O31 Gd1 O21 120.56(6) 2_655 .
O51 Gd1 O21 63.96(6) . .
O51 Gd1 O21 172.75(6) 2_655 .
O31 Gd1 O21 120.56(6) . 2_655
O31 Gd1 O21 63.76(6) 2_655 2_655
O51 Gd1 O21 172.75(6) . 2_655
O51 Gd1 O21 63.96(6) 2_655 2_655
O21 Gd1 O21 112.46(8) . 2_655
O31 Gd1 O32 123.57(6) . 2_655
O31 Gd1 O32 56.62(6) 2_655 2_655
O51 Gd1 O32 66.14(6) . 2_655
O51 Gd1 O32 115.31(5) 2_655 2_655
O21 Gd1 O32 71.49(5) . 2_655
O21 Gd1 O32 106.96(6) 2_655 2_655
O31 Gd1 O32 56.62(6) . .
O31 Gd1 O32 123.57(6) 2_655 .
O51 Gd1 O32 115.31(5) . .
O51 Gd1 O32 66.13(6) 2_655 .
O21 Gd1 O32 106.96(6) . .
O21 Gd1 O32 71.49(5) 2_655 .
O32 Gd1 O32 177.36(7) 2_655 .
O31 Gd1 O22 114.47(5) . .
O31 Gd1 O22 71.75(5) 2_655 .
O51 Gd1 O22 105.89(6) . .
O51 Gd1 O22 124.74(5) 2_655 .
O21 Gd1 O22 55.94(5) . .
O21 Gd1 O22 67.50(5) 2_655 .
O32 Gd1 O22 57.22(5) 2_655 .
O32 Gd1 O22 120.15(5) . .
O31 Gd1 O22 71.76(5) . 2_655
O31 Gd1 O22 114.47(5) 2_655 2_655
O51 Gd1 O22 124.75(5) . 2_655
O51 Gd1 O22 105.89(6) 2_655 2_655
O21 Gd1 O22 67.50(5) . 2_655
O21 Gd1 O22 55.94(5) 2_655 2_655
O32 Gd1 O22 120.15(5) 2_655 2_655
O32 Gd1 O22 57.22(5) . 2_655
O22 Gd1 O22 63.99(7) . 2_655
O31 Gd1 Ni1 142.15(4) . 2_655
O31 Gd1 Ni1 37.82(4) 2_655 2_655
O51 Gd1 Ni1 142.01(4) . 2_655
O51 Gd1 Ni1 37.78(4) 2_655 2_655
O21 Gd1 Ni1 142.63(4) . 2_655
O21 Gd1 Ni1 37.61(4) 2_655 2_655
O32 Gd1 Ni1 94.15(4) 2_655 2_655
O32 Gd1 Ni1 85.85(4) . 2_655
O22 Gd1 Ni1 87.08(3) . 2_655
O22 Gd1 Ni1 93.15(3) 2_655 2_655
O31 Gd1 Ni1 37.82(4) . .
O31 Gd1 Ni1 142.15(4) 2_655 .
O51 Gd1 Ni1 37.78(4) . .
O51 Gd1 Ni1 142.01(4) 2_655 .
O21 Gd1 Ni1 37.61(4) . .
O21 Gd1 Ni1 142.63(4) 2_655 .
O32 Gd1 Ni1 85.85(4) 2_655 .
O32 Gd1 Ni1 94.15(4) . .
O22 Gd1 Ni1 93.14(3) . .
O22 Gd1 Ni1 87.08(3) 2_655 .
Ni1 Gd1 Ni1 179.735(12) 2_655 .
O21 Ni1 O51 77.25(7) . .
O21 Ni1 O31 76.88(7) . .
O51 Ni1 O31 77.33(7) . .
O21 Ni1 N31 163.52(8) . .
O51 Ni1 N31 98.63(8) . .
O31 Ni1 N31 86.66(8) . .
O21 Ni1 N11 87.45(8) . .
O51 Ni1 N11 164.70(8) . .
O31 Ni1 N11 98.88(8) . .
N31 Ni1 N11 95.91(9) . .
O21 Ni1 N51 99.38(8) . .
O51 Ni1 N51 87.43(8) . .
O31 Ni1 N51 164.75(8) . .
N31 Ni1 N51 96.34(8) . .
N11 Ni1 N51 95.69(9) . .
O21 Ni1 Gd1 46.17(5) . .
O51 Ni1 Gd1 46.04(5) . .
O31 Ni1 Gd1 45.96(5) . .
N31 Ni1 Gd1 120.11(6) . .
N11 Ni1 Gd1 121.29(6) . .
N51 Ni1 Gd1 121.33(6) . .
O3 N1 O2 120.07(10) . .
O3 N1 O2A 70.2(8) . .
O2 N1 O2A 55.4(8) . .
O3 N1 O1A 165.7(10) . .
O2 N1 O1A 66.2(7) . .
O2A N1 O1A 120.02(10) . .
O3 N1 O3A 50.9(7) . .
O2 N1 O3A 166.3(10) . .
O2A N1 O3A 119.98(10) . .
O1A N1 O3A 120.00(10) . .
O3 N1 O1 119.95(10) . .
O2 N1 O1 119.98(10) . .
O2A N1 O1 155.2(13) . .
O1A N1 O1 55.5(8) . .
O3A N1 O1 70.0(8) . .
N1 O1 O1 144.0(14) . 7_655
C17 N11 C18 114.4(2) . .
C17 N11 Ni1 123.56(18) . .
C18 N11 Ni1 121.38(17) . .
C37 N31 C38 114.2(2) . .
C37 N31 Ni1 124.27(18) . .
C38 N31 Ni1 120.90(17) . .
C57 N51 C58 112.9(2) . .
C57 N51 Ni1 123.29(19) . .
C58 N51 Ni1 122.62(17) . .
C16 O21 Ni1 129.38(16) . .
C16 O21 Gd1 129.88(16) . .
Ni1 O21 Gd1 96.21(7) . .
C15 O22 C24 117.0(2) . .
C15 O22 Gd1 112.79(14) . .
C24 O22 Gd1 130.07(15) . .
C36 O31 Ni1 129.91(16) . .
C36 O31 Gd1 129.04(16) . .
Ni1 O31 Gd1 96.22(7) . .
C35 O32 C44 117.0(2) . .
C35 O32 Gd1 112.98(14) . .
C44 O32 Gd1 129.88(15) . .
C56 O51 Ni1 129.09(16) . .
C56 O51 Gd1 130.98(16) . .
Ni1 O51 Gd1 96.18(7) . .
C55 O52 C64 116.7(2) . .
C16 C11 C12 119.0(2) . .
C16 C11 C17 123.2(2) . .
C12 C11 C17 117.6(2) . .
C13 C12 C11 121.5(2) . .
C13 C12 H12 119.2 . .
C11 C12 H12 119.2 . .
C12 C13 C14 120.1(2) . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C15 C14 C13 119.2(2) . .
C15 C14 H14 120.4 . .
C13 C14 H14 120.4 . .
O22 C15 C14 125.6(2) . .
O22 C15 C16 112.1(2) . .
C14 C15 C16 122.3(2) . .
O21 C16 C11 124.4(2) . .
O21 C16 C15 117.7(2) . .
C11 C16 C15 117.9(2) . .
N11 C17 C11 128.3(2) . .
N11 C17 H17 115.8 . .
C11 C17 H17 115.8 . .
C19 C18 C23 120.2(2) . .
C19 C18 N11 118.9(2) . .
C23 C18 N11 120.9(2) . .
C18 C19 C20 119.7(3) . .
C18 C19 H19 120.2 . .
C20 C19 H19 120.2 . .
C19 C20 C21 120.1(3) . .
C19 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
C22 C21 C20 120.0(3) . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C21 C22 C23 120.4(3) . .
C21 C22 H22 119.8 . .
C23 C22 H22 119.8 . .
C22 C23 C18 119.7(3) . .
C22 C23 H23 120.2 . .
C18 C23 H23 120.2 . .
O22 C24 H24A 109.5 . .
O22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
O22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C36 C31 C32 119.0(2) . .
C36 C31 C37 123.0(2) . .
C32 C31 C37 117.5(2) . .
C33 C32 C31 121.6(2) . .
C33 C32 H32 119.2 . .
C31 C32 H32 119.2 . .
C32 C33 C34 119.7(3) . .
C32 C33 H33 120.1 . .
C34 C33 H33 120.1 . .
C35 C34 C33 119.6(3) . .
C35 C34 H34 120.2 . .
C33 C34 H34 120.2 . .
O32 C35 C34 125.7(2) . .
O32 C35 C36 112.2(2) . .
C34 C35 C36 122.0(2) . .
O31 C36 C31 124.0(2) . .
O31 C36 C35 118.0(2) . .
C31 C36 C35 118.0(2) . .
N31 C37 C31 127.8(2) . .
N31 C37 H37 116.1 . .
C31 C37 H37 116.1 . .
C43 C38 C39 120.2(3) . .
C43 C38 N31 121.8(3) . .
C39 C38 N31 118.0(3) . .
C40 C39 C38 119.6(3) . .
C40 C39 H39 120.2 . .
C38 C39 H39 120.2 . .
C39 C40 C41 120.2(3) . .
C39 C40 H40 119.9 . .
C41 C40 H40 119.9 . .
C42 C41 C40 120.0(3) . .
C42 C41 H41 120.0 . .
C40 C41 H41 120.0 . .
C41 C42 C43 120.5(3) . .
C41 C42 H42 119.8 . .
C43 C42 H42 119.8 . .
C38 C43 C42 119.4(3) . .
C38 C43 H43 120.3 . .
C42 C43 H43 120.3 . .
O32 C44 H44A 109.5 . .
O32 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
O32 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C56 C51 C52 119.4(3) . .
C56 C51 C57 123.7(2) . .
C52 C51 C57 116.8(3) . .
C53 C52 C51 120.8(3) . .
C53 C52 H52 119.6 . .
C51 C52 H52 119.6 . .
C52 C53 C54 120.5(3) . .
C52 C53 H53 119.8 . .
C54 C53 H53 119.8 . .
C55 C54 C53 119.1(3) . .
C55 C54 H54 120.5 . .
C53 C54 H54 120.5 . .
O52 C55 C54 125.9(3) . .
O52 C55 C56 112.2(2) . .
C54 C55 C56 121.9(3) . .
O51 C56 C51 124.1(2) . .
O51 C56 C55 117.8(2) . .
C51 C56 C55 118.0(2) . .
N51 C57 C51 128.1(3) . .
N51 C57 H57 118.3(16) . .
C51 C57 H57 113.5(16) . .
C59 C58 C63 120.1(3) . .
C59 C58 N51 120.6(2) . .
C63 C58 N51 119.3(2) . .
C60 C59 C58 120.0(3) . .
C60 C59 H59 120.0 . .
C58 C59 H59 120.0 . .
C59 C60 C61 120.4(3) . .
C59 C60 H60 119.8 . .
C61 C60 H60 119.8 . .
C60 C61 C62 119.8(3) . .
C60 C61 H61 120.1 . .
C62 C61 H61 120.1 . .
C61 C62 C63 120.1(3) . .
C61 C62 H62 120.0 . .
C63 C62 H62 120.0 . .
C62 C63 C58 119.7(3) . .
C62 C63 H63 120.2 . .
C58 C63 H63 120.2 . .
O52 C64 H64A 109.5 . .
O52 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
O52 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O31 2.4043(18) .
Gd1 O31 2.4043(18) 2_655
Gd1 O51 2.4075(17) .
Gd1 O51 2.4076(17) 2_655
Gd1 O21 2.4130(18) .
Gd1 O21 2.4131(18) 2_655
Gd1 O32 2.9019(18) 2_655
Gd1 O32 2.9019(18) .
Gd1 O22 2.9363(18) .
Gd1 O22 2.9364(18) 2_655
Gd1 Ni1 3.3249(4) 2_655
Gd1 Ni1 3.3250(4) .
Ni1 O21 2.0413(17) .
Ni1 O51 2.0488(17) .
Ni1 O31 2.0511(18) .
Ni1 N31 2.114(2) .
Ni1 N11 2.117(2) .
Ni1 N51 2.123(2) .
N1 O3 1.2516(9) .
N1 O2 1.2519(9) .
N1 O2A 1.2521(9) .
N1 O1A 1.2521(9) .
N1 O3A 1.2521(9) .
N1 O1 1.2527(9) .
O1 O1 1.76(2) 7_655
N11 C17 1.292(3) .
N11 C18 1.446(3) .
N31 C37 1.291(3) .
N31 C38 1.433(3) .
N51 C57 1.295(3) .
N51 C58 1.440(3) .
O21 C16 1.307(3) .
O22 C15 1.372(3) .
O22 C24 1.435(3) .
O31 C36 1.312(3) .
O32 C35 1.370(3) .
O32 C44 1.432(3) .
O51 C56 1.316(3) .
O52 C55 1.376(3) .
O52 C64 1.424(3) .
C11 C16 1.411(3) .
C11 C12 1.420(3) .
C11 C17 1.442(4) .
C12 C13 1.372(4) .
C12 H12 0.9500 .
C13 C14 1.408(4) .
C13 H13 0.9500 .
C14 C15 1.375(3) .
C14 H14 0.9500 .
C15 C16 1.423(3) .
C17 H17 0.9500 .
C18 C19 1.390(4) .
C18 C23 1.396(4) .
C19 C20 1.392(4) .
C19 H19 0.9500 .
C20 C21 1.396(4) .
C20 H20 0.9500 .
C21 C22 1.380(5) .
C21 H21 0.9500 .
C22 C23 1.390(4) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C31 C36 1.413(3) .
C31 C32 1.417(4) .
C31 C37 1.448(4) .
C32 C33 1.373(4) .
C32 H32 0.9500 .
C33 C34 1.408(4) .
C33 H33 0.9500 .
C34 C35 1.376(4) .
C34 H34 0.9500 .
C35 C36 1.418(4) .
C37 H37 0.9500 .
C38 C43 1.387(4) .
C38 C39 1.396(4) .
C39 C40 1.387(4) .
C39 H39 0.9500 .
C40 C41 1.397(5) .
C40 H40 0.9500 .
C41 C42 1.367(5) .
C41 H41 0.9500 .
C42 C43 1.405(4) .
C42 H42 0.9500 .
C43 H43 0.9500 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C51 C56 1.399(4) .
C51 C52 1.420(4) .
C51 C57 1.453(4) .
C52 C53 1.366(4) .
C52 H52 0.9500 .
C53 C54 1.400(4) .
C53 H53 0.9500 .
C54 C55 1.379(4) .
C54 H54 0.9500 .
C55 C56 1.415(4) .
C57 H57 1.03(3) .
C58 C59 1.390(4) .
C58 C63 1.397(4) .
C59 C60 1.388(4) .
C59 H59 0.9500 .
C60 C61 1.390(4) .
C60 H60 0.9500 .
C61 C62 1.394(5) .
C61 H61 0.9500 .
C62 C63 1.395(4) .
C62 H62 0.9500 .
C63 H63 0.9500 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 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
C14 H14 O3 0.95 2.56 3.504(8) 173.2 5_655
C24 H24C O2A 0.98 1.97 2.659(8) 125.6 5_655
C40 H40 O1A 0.95 2.51 3.33(2) 143.7 7_655
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
O31 Gd1 Ni1 O21 119.37(10) . .
O31 Gd1 Ni1 O21 -71.78(10) 2_655 .
O51 Gd1 Ni1 O21 -120.05(10) . .
O51 Gd1 Ni1 O21 168.17(10) 2_655 .
O21 Gd1 Ni1 O21 48.07(14) 2_655 .
O32 Gd1 Ni1 O21 -64.70(8) 2_655 .
O32 Gd1 Ni1 O21 112.65(8) . .
O22 Gd1 Ni1 O21 -7.91(8) . .
O22 Gd1 Ni1 O21 55.83(8) 2_655 .
Ni1 Gd1 Ni1 O21 -155.77(8) 2_655 .
O31 Gd1 Ni1 O51 -120.58(10) . .
O31 Gd1 Ni1 O51 48.26(10) 2_655 .
O51 Gd1 Ni1 O51 -71.78(14) 2_655 .
O21 Gd1 Ni1 O51 120.05(10) . .
O21 Gd1 Ni1 O51 168.12(10) 2_655 .
O32 Gd1 Ni1 O51 55.35(8) 2_655 .
O32 Gd1 Ni1 O51 -127.30(8) . .
O22 Gd1 Ni1 O51 112.14(8) . .
O22 Gd1 Ni1 O51 175.88(8) 2_655 .
Ni1 Gd1 Ni1 O51 -35.73(8) 2_655 .
O31 Gd1 Ni1 O31 168.84(13) 2_655 .
O51 Gd1 Ni1 O31 120.58(10) . .
O51 Gd1 Ni1 O31 48.80(10) 2_655 .
O21 Gd1 Ni1 O31 -119.37(10) . .
O21 Gd1 Ni1 O31 -71.30(10) 2_655 .
O32 Gd1 Ni1 O31 175.93(8) 2_655 .
O32 Gd1 Ni1 O31 -6.73(8) . .
O22 Gd1 Ni1 O31 -127.28(8) . .
O22 Gd1 Ni1 O31 -63.55(8) 2_655 .
Ni1 Gd1 Ni1 O31 84.85(7) 2_655 .
O31 Gd1 Ni1 N31 -49.12(10) . .
O31 Gd1 Ni1 N31 119.72(10) 2_655 .
O51 Gd1 Ni1 N31 71.45(10) . .
O51 Gd1 Ni1 N31 -0.33(10) 2_655 .
O21 Gd1 Ni1 N31 -168.50(10) . .
O21 Gd1 Ni1 N31 -120.43(10) 2_655 .
O32 Gd1 Ni1 N31 126.80(8) 2_655 .
O32 Gd1 Ni1 N31 -55.85(8) . .
O22 Gd1 Ni1 N31 -176.41(8) . .
O22 Gd1 Ni1 N31 -112.67(8) 2_655 .
Ni1 Gd1 Ni1 N31 35.73(7) 2_655 .
O31 Gd1 Ni1 N11 70.33(10) . .
O31 Gd1 Ni1 N11 -120.82(10) 2_655 .
O51 Gd1 Ni1 N11 -169.09(10) . .
O51 Gd1 Ni1 N11 119.13(10) 2_655 .
O21 Gd1 Ni1 N11 -49.04(10) . .
O21 Gd1 Ni1 N11 -0.97(10) 2_655 .
O32 Gd1 Ni1 N11 -113.74(8) 2_655 .
O32 Gd1 Ni1 N11 63.61(8) . .
O22 Gd1 Ni1 N11 -56.95(8) . .
O22 Gd1 Ni1 N11 6.79(8) 2_655 .
Ni1 Gd1 Ni1 N11 155.18(8) 2_655 .
O31 Gd1 Ni1 N51 -169.28(10) . .
O31 Gd1 Ni1 N51 -0.44(10) 2_655 .
O51 Gd1 Ni1 N51 -48.70(10) . .
O51 Gd1 Ni1 N51 -120.49(10) 2_655 .
O21 Gd1 Ni1 N51 71.34(10) . .
O21 Gd1 Ni1 N51 119.41(10) 2_655 .
O32 Gd1 Ni1 N51 6.64(8) 2_655 .
O32 Gd1 Ni1 N51 -176.01(8) . .
O22 Gd1 Ni1 N51 63.43(8) . .
O22 Gd1 Ni1 N51 127.17(8) 2_655 .
Ni1 Gd1 Ni1 N51 -84.43(8) 2_655 .
O3 N1 O1 O1 -31(3) . 7_655
O2 N1 O1 O1 149(3) . 7_655
O2A N1 O1 O1 -139(3) . 7_655
O1A N1 O1 O1 133(3) . 7_655
O3A N1 O1 O1 -21(3) . 7_655
O21 Ni1 N11 C17 18.9(2) . .
O51 Ni1 N11 C17 20.9(4) . .
O31 Ni1 N11 C17 95.2(2) . .
N31 Ni1 N11 C17 -177.3(2) . .
N51 Ni1 N11 C17 -80.3(2) . .
Gd1 Ni1 N11 C17 52.0(2) . .
O21 Ni1 N11 C18 -171.2(2) . .
O51 Ni1 N11 C18 -169.3(2) . .
O31 Ni1 N11 C18 -94.94(19) . .
N31 Ni1 N11 C18 -7.4(2) . .
N51 Ni1 N11 C18 89.6(2) . .
Gd1 Ni1 N11 C18 -138.18(17) . .
O21 Ni1 N31 C37 23.6(4) . .
O51 Ni1 N31 C37 97.7(2) . .
O31 Ni1 N31 C37 21.1(2) . .
N11 Ni1 N31 C37 -77.5(2) . .
N51 Ni1 N31 C37 -173.9(2) . .
Gd1 Ni1 N31 C37 54.1(2) . .
O21 Ni1 N31 C38 -165.8(2) . .
O51 Ni1 N31 C38 -91.6(2) . .
O31 Ni1 N31 C38 -168.3(2) . .
N11 Ni1 N31 C38 93.1(2) . .
N51 Ni1 N31 C38 -3.3(2) . .
Gd1 Ni1 N31 C38 -135.29(18) . .
O21 Ni1 N51 C57 96.1(2) . .
O51 Ni1 N51 C57 19.5(2) . .
O31 Ni1 N51 C57 21.7(4) . .
N31 Ni1 N51 C57 -78.9(2) . .
N11 Ni1 N51 C57 -175.5(2) . .
Gd1 Ni1 N51 C57 52.3(2) . .
O21 Ni1 N51 C58 -97.27(19) . .
O51 Ni1 N51 C58 -173.90(19) . .
O31 Ni1 N51 C58 -171.7(2) . .
N31 Ni1 N51 C58 87.7(2) . .
N11 Ni1 N51 C58 -8.9(2) . .
Gd1 Ni1 N51 C58 -141.12(17) . .
O51 Ni1 O21 C16 162.8(2) . .
O31 Ni1 O21 C16 -117.5(2) . .
N31 Ni1 O21 C16 -120.0(3) . .
N11 Ni1 O21 C16 -17.7(2) . .
N51 Ni1 O21 C16 77.6(2) . .
Gd1 Ni1 O21 C16 -157.5(2) . .
O51 Ni1 O21 Gd1 -39.71(7) . .
O31 Ni1 O21 Gd1 40.03(6) . .
N31 Ni1 O21 Gd1 37.5(3) . .
N11 Ni1 O21 Gd1 139.76(8) . .
N51 Ni1 O21 Gd1 -124.89(8) . .
O31 Gd1 O21 C16 120.8(2) . .
O31 Gd1 O21 C16 -65.3(2) 2_655 .
O51 Gd1 O21 C16 -166.5(2) . .
O51 Gd1 O21 C16 65.6(5) 2_655 .
O21 Gd1 O21 C16 6.57(18) 2_655 .
O32 Gd1 O21 C16 -94.6(2) 2_655 .
O32 Gd1 O21 C16 83.1(2) . .
O22 Gd1 O21 C16 -32.22(18) . .
O22 Gd1 O21 C16 40.75(19) 2_655 .
Ni1 Gd1 O21 C16 -22.9(2) 2_655 .
Ni1 Gd1 O21 C16 157.3(2) . .
O31 Gd1 O21 Ni1 -36.57(6) . .
O31 Gd1 O21 Ni1 137.40(6) 2_655 .
O51 Gd1 O21 Ni1 36.17(6) . .
O51 Gd1 O21 Ni1 -91.7(4) 2_655 .
O21 Gd1 O21 Ni1 -150.75(8) 2_655 .
O32 Gd1 O21 Ni1 108.03(7) 2_655 .
O32 Gd1 O21 Ni1 -74.23(7) . .
O22 Gd1 O21 Ni1 170.45(9) . .
O22 Gd1 O21 Ni1 -116.57(7) 2_655 .
Ni1 Gd1 O21 Ni1 179.821(8) 2_655 .
O31 Gd1 O22 C15 -2.28(17) . .
O31 Gd1 O22 C15 174.68(16) 2_655 .
O51 Gd1 O22 C15 66.29(16) . .
O51 Gd1 O22 C15 -146.93(15) 2_655 .
O21 Gd1 O22 C15 24.32(15) . .
O21 Gd1 O22 C15 -116.87(16) 2_655 .
O32 Gd1 O22 C15 113.16(16) 2_655 .
O32 Gd1 O22 C15 -66.51(16) . .
O22 Gd1 O22 C15 -55.07(14) 2_655 .
Ni1 Gd1 O22 C15 -150.00(15) 2_655 .
Ni1 Gd1 O22 C15 30.14(15) . .
O31 Gd1 O22 C24 173.3(2) . .
O31 Gd1 O22 C24 -9.8(2) 2_655 .
O51 Gd1 O22 C24 -118.2(2) . .
O51 Gd1 O22 C24 28.6(2) 2_655 .
O21 Gd1 O22 C24 -160.1(2) . .
O21 Gd1 O22 C24 58.7(2) 2_655 .
O32 Gd1 O22 C24 -71.3(2) 2_655 .
O32 Gd1 O22 C24 109.0(2) . .
O22 Gd1 O22 C24 120.5(2) 2_655 .
Ni1 Gd1 O22 C24 25.5(2) 2_655 .
Ni1 Gd1 O22 C24 -154.3(2) . .
O21 Ni1 O31 C36 163.3(2) . .
O51 Ni1 O31 C36 -117.1(2) . .
N31 Ni1 O31 C36 -17.5(2) . .
N11 Ni1 O31 C36 78.0(2) . .
N51 Ni1 O31 C36 -119.4(3) . .
Gd1 Ni1 O31 C36 -156.5(2) . .
O21 Ni1 O31 Gd1 -40.21(6) . .
O51 Ni1 O31 Gd1 39.43(6) . .
N31 Ni1 O31 Gd1 139.06(8) . .
N11 Ni1 O31 Gd1 -125.47(7) . .
N51 Ni1 O31 Gd1 37.1(3) . .
O31 Gd1 O31 C36 62.62(19) 2_655 .
O51 Gd1 O31 C36 121.0(2) . .
O51 Gd1 O31 C36 6.8(2) 2_655 .
O21 Gd1 O31 C36 -166.8(2) . .
O21 Gd1 O31 C36 -65.1(2) 2_655 .
O32 Gd1 O31 C36 151.95(18) 2_655 .
O32 Gd1 O31 C36 -31.22(18) . .
O22 Gd1 O31 C36 -142.38(18) . .
O22 Gd1 O31 C36 -93.47(19) 2_655 .
Ni1 Gd1 O31 C36 -22.7(2) 2_655 .
Ni1 Gd1 O31 C36 156.8(2) . .
O31 Gd1 O31 Ni1 -94.20(5) 2_655 .
O51 Gd1 O31 Ni1 -35.81(6) . .
O51 Gd1 O31 Ni1 -150.04(6) 2_655 .
O21 Gd1 O31 Ni1 36.37(6) . .
O21 Gd1 O31 Ni1 138.11(6) 2_655 .
O32 Gd1 O31 Ni1 -4.88(9) 2_655 .
O32 Gd1 O31 Ni1 171.96(9) . .
O22 Gd1 O31 Ni1 60.79(8) . .
O22 Gd1 O31 Ni1 109.70(7) 2_655 .
Ni1 Gd1 O31 Ni1 -179.57(2) 2_655 .
O31 Gd1 O32 C35 24.34(15) . .
O31 Gd1 O32 C35 -147.46(15) 2_655 .
O51 Gd1 O32 C35 -3.34(17) . .
O51 Gd1 O32 C35 -117.02(16) 2_655 .
O21 Gd1 O32 C35 65.35(16) . .
O21 Gd1 O32 C35 173.96(16) 2_655 .
O32 Gd1 O32 C35 119.33(15) 2_655 .
O22 Gd1 O32 C35 125.35(15) . .
O22 Gd1 O32 C35 113.11(16) 2_655 .
Ni1 Gd1 O32 C35 -150.46(15) 2_655 .
Ni1 Gd1 O32 C35 29.28(15) . .
O31 Gd1 O32 C44 -159.5(2) . .
O31 Gd1 O32 C44 28.7(2) 2_655 .
O51 Gd1 O32 C44 172.84(19) . .
O51 Gd1 O32 C44 59.2(2) 2_655 .
O21 Gd1 O32 C44 -118.5(2) . .
O21 Gd1 O32 C44 -9.9(2) 2_655 .
O32 Gd1 O32 C44 -64.5(2) 2_655 .
O22 Gd1 O32 C44 -58.5(2) . .
O22 Gd1 O32 C44 -70.7(2) 2_655 .
Ni1 Gd1 O32 C44 25.7(2) 2_655 .
Ni1 Gd1 O32 C44 -154.5(2) . .
O21 Ni1 O51 C56 -119.9(2) . .
O31 Ni1 O51 C56 160.9(2) . .
N31 Ni1 O51 C56 76.4(2) . .
N11 Ni1 O51 C56 -121.9(3) . .
N51 Ni1 O51 C56 -19.7(2) . .
Gd1 Ni1 O51 C56 -159.7(2) . .
O21 Ni1 O51 Gd1 39.81(7) . .
O31 Ni1 O51 Gd1 -39.37(6) . .
N31 Ni1 O51 Gd1 -123.95(8) . .
N11 Ni1 O51 Gd1 37.8(3) . .
N51 Ni1 O51 Gd1 140.03(8) . .
O31 Gd1 O51 C56 -165.0(2) . .
O31 Gd1 O51 C56 8.7(2) 2_655 .
O51 Gd1 O51 C56 -63.5(2) 2_655 .
O21 Gd1 O51 C56 123.1(2) . .
O21 Gd1 O51 C56 61.2(5) 2_655 .
O32 Gd1 O51 C56 42.9(2) 2_655 .
O32 Gd1 O51 C56 -139.5(2) . .
O22 Gd1 O51 C56 85.0(2) . .
O22 Gd1 O51 C56 154.09(19) 2_655 .
Ni1 Gd1 O51 C56 -21.1(2) 2_655 .
Ni1 Gd1 O51 C56 159.1(2) . .
O31 Gd1 O51 Ni1 35.86(6) . .
O31 Gd1 O51 Ni1 -150.42(6) 2_655 .
O51 Gd1 O51 Ni1 137.36(7) 2_655 .
O21 Gd1 O51 Ni1 -36.01(6) . .
O21 Gd1 O51 Ni1 -97.9(4) 2_655 .
O32 Gd1 O51 Ni1 -116.21(8) 2_655 .
O32 Gd1 O51 Ni1 61.35(8) . .
O22 Gd1 O51 Ni1 -74.08(7) . .
O22 Gd1 O51 Ni1 -5.02(9) 2_655 .
Ni1 Gd1 O51 Ni1 179.748(12) 2_655 .
C16 C11 C12 C13 -0.8(4) . .
C17 C11 C12 C13 174.1(3) . .
C11 C12 C13 C14 -1.5(4) . .
C12 C13 C14 C15 1.0(4) . .
C24 O22 C15 C14 -16.8(4) . .
Gd1 O22 C15 C14 159.4(2) . .
C24 O22 C15 C16 165.0(2) . .
Gd1 O22 C15 C16 -18.8(2) . .
C13 C14 C15 O22 -176.2(2) . .
C13 C14 C15 C16 1.8(4) . .
Ni1 O21 C16 C11 8.6(4) . .
Gd1 O21 C16 C11 -141.7(2) . .
Ni1 O21 C16 C15 -173.37(16) . .
Gd1 O21 C16 C15 36.4(3) . .
C12 C11 C16 O21 -178.5(2) . .
C17 C11 C16 O21 6.9(4) . .
C12 C11 C16 C15 3.4(4) . .
C17 C11 C16 C15 -171.1(2) . .
O22 C15 C16 O21 -3.9(3) . .
C14 C15 C16 O21 177.8(2) . .
O22 C15 C16 C11 174.3(2) . .
C14 C15 C16 C11 -4.0(4) . .
C18 N11 C17 C11 176.8(3) . .
Ni1 N11 C17 C11 -12.7(4) . .
C16 C11 C17 N11 -4.0(4) . .
C12 C11 C17 N11 -178.7(3) . .
C17 N11 C18 C19 -113.9(3) . .
Ni1 N11 C18 C19 75.4(3) . .
C17 N11 C18 C23 66.3(3) . .
Ni1 N11 C18 C23 -104.4(3) . .
C23 C18 C19 C20 1.4(4) . .
N11 C18 C19 C20 -178.4(3) . .
C18 C19 C20 C21 -0.8(5) . .
C19 C20 C21 C22 0.0(5) . .
C20 C21 C22 C23 0.1(5) . .
C21 C22 C23 C18 0.6(5) . .
C19 C18 C23 C22 -1.3(4) . .
N11 C18 C23 C22 178.5(3) . .
C36 C31 C32 C33 -1.8(4) . .
C37 C31 C32 C33 170.6(3) . .
C31 C32 C33 C34 -1.1(4) . .
C32 C33 C34 C35 2.1(4) . .
C44 O32 C35 C34 -18.6(4) . .
Gd1 O32 C35 C34 158.1(2) . .
C44 O32 C35 C36 164.0(2) . .
Gd1 O32 C35 C36 -19.3(2) . .
C33 C34 C35 O32 -177.3(2) . .
C33 C34 C35 C36 -0.2(4) . .
Ni1 O31 C36 C31 6.2(4) . .
Gd1 O31 C36 C31 -143.2(2) . .
Ni1 O31 C36 C35 -175.86(16) . .
Gd1 O31 C36 C35 34.8(3) . .
C32 C31 C36 O31 -178.4(2) . .
C37 C31 C36 O31 9.5(4) . .
C32 C31 C36 C35 3.6(4) . .
C37 C31 C36 C35 -168.5(2) . .
O32 C35 C36 O31 -3.3(3) . .
C34 C35 C36 O31 179.3(2) . .
O32 C35 C36 C31 174.8(2) . .
C34 C35 C36 C31 -2.6(4) . .
C38 N31 C37 C31 173.4(3) . .
Ni1 N31 C37 C31 -15.4(4) . .
C36 C31 C37 N31 -4.0(4) . .
C32 C31 C37 N31 -176.2(3) . .
C37 N31 C38 C43 64.6(3) . .
Ni1 N31 C38 C43 -106.9(3) . .
C37 N31 C38 C39 -115.5(3) . .
Ni1 N31 C38 C39 73.0(3) . .
C43 C38 C39 C40 2.0(4) . .
N31 C38 C39 C40 -177.9(3) . .
C38 C39 C40 C41 -0.2(4) . .
C39 C40 C41 C42 -1.5(5) . .
C40 C41 C42 C43 1.5(5) . .
C39 C38 C43 C42 -2.0(4) . .
N31 C38 C43 C42 177.8(3) . .
C41 C42 C43 C38 0.3(5) . .
C56 C51 C52 C53 -0.8(5) . .
C57 C51 C52 C53 176.5(3) . .
C51 C52 C53 C54 -2.8(5) . .
C52 C53 C54 C55 1.8(5) . .
C64 O52 C55 C54 -12.4(4) . .
C64 O52 C55 C56 168.5(2) . .
C53 C54 C55 O52 -176.2(3) . .
C53 C54 C55 C56 2.8(4) . .
Ni1 O51 C56 C51 10.5(4) . .
Gd1 O51 C56 C51 -142.3(2) . .
Ni1 O51 C56 C55 -170.68(17) . .
Gd1 O51 C56 C55 36.5(3) . .
C52 C51 C56 O51 -176.1(3) . .
C57 C51 C56 O51 6.9(4) . .
C52 C51 C56 C55 5.1(4) . .
C57 C51 C56 C55 -172.0(3) . .
O52 C55 C56 O51 -6.0(3) . .
C54 C55 C56 O51 174.9(3) . .
O52 C55 C56 C51 172.9(2) . .
C54 C55 C56 C51 -6.2(4) . .
C58 N51 C57 C51 -179.8(3) . .
Ni1 N51 C57 C51 -12.0(4) . .
C56 C51 C57 N51 -5.4(5) . .
C52 C51 C57 N51 177.4(3) . .
C57 N51 C58 C59 -118.7(3) . .
Ni1 N51 C58 C59 73.5(3) . .
C57 N51 C58 C63 60.0(3) . .
Ni1 N51 C58 C63 -107.9(3) . .
C63 C58 C59 C60 1.0(4) . .
N51 C58 C59 C60 179.6(2) . .
C58 C59 C60 C61 0.8(4) . .
C59 C60 C61 C62 -1.5(5) . .
C60 C61 C62 C63 0.3(5) . .
C61 C62 C63 C58 1.5(5) . .
C59 C58 C63 C62 -2.1(4) . .
N51 C58 C63 C62 179.3(3) . .
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 1.000 -0.033 903 297 ' '
2 0.500 0.500 0.040 903 297 ' '
