#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:39:16 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179929 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/24/7022455.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_7022455
loop_
_publ_author_name
'Yu, Wan-Rong'
'Lee, Gene-Hsian'
'Yang, En-Che'
_publ_section_title
;
 Systematic studies of the structures and magnetic properties for a family
 of cubane complexes with the formula: [M2Ln2] (Ln = Dy, Gd; M = Ni, Zn)
 and [Ni2Y2].
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3941
_journal_page_last               3949
_journal_paper_doi               10.1039/c2dt32688d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C64 H75 Cl Gd2 N4 Ni2 O26'
_chemical_formula_weight         1783.65
_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                 121.3414(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.2334(10)
_cell_length_b                   23.9758(11)
_cell_length_c                   17.5937(8)
_cell_measurement_reflns_used    7171
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      2.17
_cell_volume                     7649.8(6)
_computing_cell_refinement       'Bruker SAINT'
_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      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega 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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24781
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    2.307
_exptl_absorpt_correction_T_max  0.5962
_exptl_absorpt_correction_T_min  0.4441
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.655
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         8788
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0904P)²+34.1335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1652
_reflns_number_gt                7195
_reflns_number_total             8788
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32688d.txt
_cod_data_source_block           ic15661
_cod_depositor_comments
;
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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

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_sg_symbol_H-M      C2/c
_cod_database_code               7022455
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
Gd Gd 1.006436(14) 0.669807(12) 0.641486(16) 0.03431(11) Uani 1 1 d . . .
Ni Ni 0.91350(5) 0.57393(4) 0.69433(5) 0.0452(2) Uani 1 1 d . . .
O1 O 0.9242(2) 0.65915(17) 0.6998(3) 0.0367(8) Uani 1 1 d . . .
O2 O 0.9987(2) 0.57373(17) 0.6718(3) 0.0420(9) Uani 1 1 d . . .
O3 O 0.8934(2) 0.70516(18) 0.5131(3) 0.0439(10) Uani 1 1 d . . .
O4 O 0.9396(2) 0.62811(19) 0.4937(3) 0.0485(11) Uani 1 1 d . . .
O5 O 1.0065(3) 0.76051(18) 0.6912(3) 0.0489(11) Uani 1 1 d . . .
O6 O 0.8407(3) 0.5666(2) 0.7357(3) 0.0596(13) Uani 1 1 d . A .
O7 O 0.8839(2) 0.6326(2) 0.8394(3) 0.0501(11) Uani 1 1 d . . .
O8 O 1.0531(3) 0.7317(2) 0.5731(3) 0.0621(13) Uani 1 1 d . . .
H8A H 1.0747 0.7237 0.5441 0.093 Uiso 1 1 d R A .
H8B H 1.0130 0.7484 0.5397 0.093 Uiso 1 1 d R . .
N2 N 0.9123(4) 0.4916(3) 0.6648(4) 0.0701(19) Uani 1 1 d . A .
N1 N 0.8180(9) 0.6052(6) 0.5695(12) 0.039(2) Uani 0.529(7) 1 d PU A 1
C1 C 0.7707(9) 0.5742(6) 0.4985(10) 0.047(3) Uani 0.529(7) 1 d PU A 1
H1 H 0.7845 0.5375 0.4925 0.057 Uiso 0.529(7) 1 calc PR A 1
C2 C 0.7022(9) 0.5946(9) 0.4338(11) 0.056(3) Uani 0.529(7) 1 d PU A 1
H2 H 0.6682 0.5715 0.3861 0.068 Uiso 0.529(7) 1 calc PR A 1
C3 C 0.6854(8) 0.6466(8) 0.4399(10) 0.056(3) Uani 0.529(7) 1 d PU A 1
H3 H 0.6396 0.6614 0.3944 0.067 Uiso 0.529(7) 1 calc PR A 1
C4 C 0.7326(9) 0.6801(6) 0.5107(11) 0.049(3) Uani 0.529(7) 1 d PU A 1
H4 H 0.7199 0.7174 0.5158 0.058 Uiso 0.529(7) 1 calc PR A 1
C5 C 0.7992(9) 0.6570(6) 0.5737(11) 0.034(2) Uani 0.529(7) 1 d PU A 1
N1' N 0.8272(10) 0.5859(6) 0.5739(13) 0.039(2) Uani 0.471(7) 1 d PU A 2
C1' C 0.7849(10) 0.5516(7) 0.5071(12) 0.047(3) Uani 0.471(7) 1 d PU A 2
H1' H 0.8023 0.5148 0.5088 0.057 Uiso 0.471(7) 1 calc PR A 2
C2' C 0.7175(10) 0.5665(8) 0.4358(12) 0.056(3) Uani 0.471(7) 1 d PU A 2
H2' H 0.6906 0.5415 0.3874 0.068 Uiso 0.471(7) 1 calc PR A 2
C3' C 0.6895(11) 0.6183(11) 0.4357(13) 0.056(3) Uani 0.471(7) 1 d PU A 2
H3' H 0.6415 0.6286 0.3891 0.067 Uiso 0.471(7) 1 calc PR A 2
C4' C 0.7322(10) 0.6554(7) 0.5043(13) 0.049(3) Uani 0.471(7) 1 d PU A 2
H4' H 0.7155 0.6919 0.5056 0.058 Uiso 0.471(7) 1 calc PR A 2
C5' C 0.8017(11) 0.6356(8) 0.5719(13) 0.034(2) Uani 0.471(7) 1 d PU A 2
C6 C 0.8528(3) 0.6846(3) 0.6514(4) 0.0521(16) Uani 1 1 d . . .
H6A H 0.8337 0.6881 0.6919 0.062 Uiso 0.529(7) 1 calc PR A 1
H6B H 0.8587 0.7228 0.6347 0.062 Uiso 0.529(7) 1 calc PR A 1
H6C H 0.8547 0.7202 0.6241 0.062 Uiso 0.471(7) 1 d PR A 2
H6D H 0.8328 0.6917 0.6903 0.062 Uiso 0.471(7) 1 d PR A 2
C7 C 0.8716(6) 0.4512(4) 0.6722(6) 0.086(3) Uani 1 1 d . . .
H7 H 0.8414 0.4604 0.6956 0.104 Uiso 1 1 calc R A .
C8 C 0.8726(8) 0.3973(4) 0.6469(7) 0.110(4) Uani 1 1 d . A .
H8 H 0.8436 0.3694 0.6527 0.131 Uiso 1 1 calc R . .
C9 C 0.9162(8) 0.3845(4) 0.6130(8) 0.114(4) Uani 1 1 d . . .
H9 H 0.9180 0.3473 0.5957 0.137 Uiso 1 1 calc R A .
C10 C 0.9567(6) 0.4247(4) 0.6041(6) 0.083(3) Uani 1 1 d . A .
H10 H 0.9861 0.4163 0.5793 0.099 Uiso 1 1 calc R . .
C11 C 0.9544(5) 0.4788(3) 0.6322(5) 0.064(2) Uani 1 1 d . . .
C12 C 0.9949(4) 0.5272(3) 0.6207(5) 0.0546(17) Uani 1 1 d . A .
H12A H 1.0455 0.5153 0.6389 0.066 Uiso 1 1 calc R . .
H12B H 0.9692 0.5379 0.5571 0.066 Uiso 1 1 calc R . .
C13 C 0.8241(4) 0.6590(3) 0.3728(4) 0.0560(18) Uani 1 1 d . . .
C14 C 0.8104(5) 0.6108(5) 0.3260(5) 0.086(3) Uani 1 1 d . A .
H14 H 0.8441 0.5805 0.3504 0.104 Uiso 1 1 calc R . .
C15 C 0.7462(6) 0.6060(6) 0.2414(6) 0.116(5) Uani 1 1 d . . .
H15 H 0.7363 0.5721 0.2090 0.139 Uiso 1 1 calc R A .
C16 C 0.6983(5) 0.6493(6) 0.2055(6) 0.113(5) Uani 1 1 d . A .
H16 H 0.6552 0.6455 0.1482 0.135 Uiso 1 1 calc R . .
C17 C 0.7113(6) 0.6978(7) 0.2502(6) 0.117(5) Uani 1 1 d . . .
H17 H 0.6785 0.7284 0.2245 0.141 Uiso 1 1 calc R A .
C18 C 0.7747(5) 0.7019(5) 0.3362(5) 0.087(3) Uani 1 1 d . A .
H18 H 0.7832 0.7352 0.3693 0.104 Uiso 1 1 calc R . .
C19 C 0.8896(3) 0.6644(3) 0.4646(4) 0.0430(14) Uani 1 1 d . A .
C20 C 1.0000 0.8468(4) 0.7500 0.0391(17) Uani 1 2 d S . .
C21 C 1.0167(4) 0.8756(3) 0.6958(5) 0.0516(16) Uani 1 1 d . A .
H21 H 1.0283 0.8559 0.6579 0.062 Uiso 1 1 calc R . .
C22 C 1.0169(5) 0.9337(3) 0.6957(6) 0.068(2) Uani 1 1 d . . .
H22 H 1.0287 0.9537 0.6582 0.081 Uiso 1 1 calc R A .
C23 C 1.0000 0.9610(5) 0.7500 0.075(4) Uani 1 2 d S . .
H23 H 1.0000 1.0006 0.7500 0.090 Uiso 1 2 calc SR . .
C24 C 1.0000 0.7848(3) 0.7500 0.0396(18) Uani 1 2 d S . .
C25 C 0.7746(13) 0.5911(7) 0.8087(17) 0.044(3) Uani 0.529(7) 1 d PU A 1
C26 C 0.7083(10) 0.5638(8) 0.7394(13) 0.073(4) Uani 0.529(7) 1 d PU A 1
H26 H 0.7054 0.5510 0.6865 0.087 Uiso 0.529(7) 1 calc PR A 1
C27 C 0.6496(11) 0.5566(9) 0.7512(14) 0.086(4) Uani 0.529(7) 1 d PU A 1
H27 H 0.6057 0.5391 0.7065 0.103 Uiso 0.529(7) 1 calc PR A 1
C28 C 0.6557(11) 0.5754(9) 0.8301(14) 0.079(4) Uani 0.529(7) 1 d PU A 1
H28 H 0.6165 0.5697 0.8404 0.094 Uiso 0.529(7) 1 calc PR A 1
C29 C 0.7154(15) 0.6005(10) 0.8888(19) 0.078(5) Uani 0.529(7) 1 d PU A 1
H29 H 0.7194 0.6128 0.9424 0.093 Uiso 0.529(7) 1 calc PR A 1
C30 C 0.7750(16) 0.6105(9) 0.8762(18) 0.064(4) Uani 0.529(7) 1 d PU A 1
H30 H 0.8158 0.6320 0.9188 0.077 Uiso 0.529(7) 1 calc PR A 1
C25' C 0.7810(15) 0.5744(8) 0.8106(19) 0.044(3) Uani 0.471(7) 1 d PDU A 2
C26' C 0.7329(10) 0.5364(8) 0.7636(14) 0.073(4) Uani 0.471(7) 1 d PDU A 2
H26' H 0.7335 0.5199 0.7149 0.087 Uiso 0.471(7) 1 calc PR A 2
C27' C 0.6813(11) 0.5199(9) 0.7831(15) 0.086(4) Uani 0.471(7) 1 d PDU A 2
H27' H 0.6500 0.4892 0.7519 0.103 Uiso 0.471(7) 1 calc PR A 2
C28' C 0.6740(12) 0.5459(9) 0.8451(15) 0.079(4) Uani 0.471(7) 1 d PDU A 2
H28' H 0.6318 0.5390 0.8491 0.094 Uiso 0.471(7) 1 calc PR A 2
C29' C 0.7279(17) 0.5831(11) 0.904(2) 0.078(5) Uani 0.471(7) 1 d PDU A 2
H29' H 0.7260 0.5991 0.9524 0.093 Uiso 0.471(7) 1 calc PR A 2
C30' C 0.7823(18) 0.5951(10) 0.890(2) 0.064(4) Uani 0.471(7) 1 d PDU A 2
H30' H 0.8224 0.6175 0.9314 0.077 Uiso 0.471(7) 1 calc PR A 2
C31 C 0.8392(4) 0.5947(3) 0.7936(4) 0.0492(15) Uani 1 1 d . . .
Cl1 Cl 1.0923(5) 0.9606(3) 0.5055(5) 0.114(2) Uani 0.50 1 d P B 1
O9 O 1.071(2) 0.9380(14) 0.556(2) 0.215(12) Uiso 0.50 1 d P B 1
O10 O 1.044(2) 0.9411(14) 0.418(2) 0.222(13) Uiso 0.50 1 d P B 1
O11 O 1.1567(18) 0.9615(13) 0.529(2) 0.195(11) Uiso 0.50 1 d P B 1
O12 O 1.084(2) 1.012(2) 0.539(3) 0.276(18) Uiso 0.50 1 d P B 1
O13 O 1.023(2) 0.9447(17) 0.475(3) 0.252(17) Uiso 0.50 1 d P C 2
O14 O 1.1877(6) 0.7715(4) 0.4999(6) 0.130(3) Uiso 1 1 d D . .
C32 C 1.1504(9) 0.7345(7) 0.5199(11) 0.147(6) Uiso 1 1 d D . .
O15 O 0.9947(8) 0.8310(5) 0.4910(9) 0.168(5) Uiso 1 1 d D . .
C33 C 0.9129(10) 0.8413(8) 0.4518(13) 0.164(7) Uiso 1 1 d D . .
O16 O 1.0768(19) 0.7435(14) 0.209(2) 0.226(13) Uiso 0.50 1 d PD D -1
C34 C 1.035(3) 0.776(2) 0.242(4) 0.26(3) Uiso 0.50 1 d PD D -1
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'
Cl Cl 0.1484 0.1585 '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
O5 Gd O7 119.38(17) . 2_756
O5 Gd O2 142.96(15) . .
O7 Gd O2 77.28(16) 2_756 .
O5 Gd O1 77.49(14) . 2_756
O7 Gd O1 80.26(14) 2_756 2_756
O2 Gd O1 73.10(14) . 2_756
O5 Gd O8 72.31(17) . .
O7 Gd O8 70.87(17) 2_756 .
O2 Gd O8 142.58(16) . .
O1 Gd O8 118.78(16) 2_756 .
O5 Gd O4 131.77(15) . .
O7 Gd O4 88.86(15) 2_756 .
O2 Gd O4 76.89(15) . .
O1 Gd O4 149.64(14) 2_756 .
O8 Gd O4 83.25(17) . .
O5 Gd O3 80.36(15) . .
O7 Gd O3 133.61(15) 2_756 .
O2 Gd O3 113.16(15) . .
O1 Gd O3 145.89(14) 2_756 .
O8 Gd O3 77.70(16) . .
O4 Gd O3 53.68(14) . .
O5 Gd O1 78.66(15) . .
O7 Gd O1 140.20(14) 2_756 .
O2 Gd O1 70.15(14) . .
O1 Gd O1 69.01(15) 2_756 .
O8 Gd O1 146.57(16) . .
O4 Gd O1 104.92(14) . .
O3 Gd O1 81.47(14) . .
O5 Gd Ni 114.19(10) . 2_756
O7 Gd Ni 66.35(11) 2_756 2_756
O2 Gd Ni 38.32(10) . 2_756
O1 Gd Ni 36.95(10) 2_756 2_756
O8 Gd Ni 133.43(13) . 2_756
O4 Gd Ni 112.84(11) . 2_756
O3 Gd Ni 147.57(11) . 2_756
O1 Gd Ni 73.91(9) . 2_756
O5 Gd Ni 113.97(11) . .
O7 Gd Ni 111.80(12) 2_756 .
O2 Gd Ni 35.31(10) . .
O1 Gd Ni 72.94(10) 2_756 .
O8 Gd Ni 168.17(13) . .
O4 Gd Ni 85.26(12) . .
O3 Gd Ni 93.19(11) . .
O1 Gd Ni 35.81(9) . .
Ni Gd Ni 54.64(3) 2_756 .
O5 Gd Gd 68.15(10) . 2_756
O7 Gd Gd 114.96(11) 2_756 2_756
O2 Gd Gd 74.83(10) . 2_756
O1 Gd Gd 35.65(9) 2_756 2_756
O8 Gd Gd 136.77(13) . 2_756
O4 Gd Gd 137.22(12) . 2_756
O3 Gd Gd 111.35(10) . 2_756
O1 Gd Gd 34.72(9) . 2_756
Ni Gd Gd 55.454(15) 2_756 2_756
Ni Gd Gd 53.592(14) . 2_756
N1' Ni O6 86.8(7) . .
N1' Ni N2 89.2(5) . .
O6 Ni N2 95.5(3) . .
N1' Ni O2 102.3(7) . .
O6 Ni O2 170.2(2) . .
N2 Ni O2 81.0(2) . .
N1' Ni O1 85.6(4) . .
O6 Ni O1 99.01(19) . .
N2 Ni O1 164.2(2) . .
O2 Ni O1 85.61(16) . .
N1' Ni O2 170.7(5) . 2_756
O6 Ni O2 89.68(18) . 2_756
N2 Ni O2 99.7(2) . 2_756
O2 Ni O2 81.93(17) . 2_756
O1 Ni O2 86.44(15) . 2_756
N1' Ni N1 11.9(6) . .
O6 Ni N1 84.8(5) . .
N2 Ni N1 101.1(4) . .
O2 Ni N1 104.8(5) . .
O1 Ni N1 74.4(4) . .
O2 Ni N1 158.9(4) 2_756 .
N1' Ni Gd 126.3(4) . 2_756
O6 Ni Gd 83.74(14) . 2_756
N2 Ni Gd 144.2(2) . 2_756
O2 Ni Gd 93.72(11) . 2_756
O1 Ni Gd 44.63(11) . 2_756
O2 Ni Gd 44.57(11) 2_756 2_756
N1 Ni Gd 114.4(4) . 2_756
N1' Ni Gd 87.4(6) . .
O6 Ni Gd 143.32(16) . .
N2 Ni Gd 120.6(2) . .
O2 Ni Gd 42.49(11) . .
O1 Ni Gd 44.41(11) . .
O2 Ni Gd 90.31(11) 2_756 .
N1 Ni Gd 82.2(5) . .
Gd Ni Gd 70.953(17) 2_756 .
C6 O1 Ni 109.8(4) . .
C6 O1 Gd 117.7(4) . 2_756
Ni O1 Gd 98.42(15) . 2_756
C6 O1 Gd 118.0(4) . .
Ni O1 Gd 99.78(16) . .
Gd O1 Gd 109.63(15) 2_756 .
C12 O2 Ni 111.3(4) . .
C12 O2 Ni 116.0(4) . 2_756
Ni O2 Ni 98.06(17) . 2_756
C12 O2 Gd 127.5(4) . .
Ni O2 Gd 102.19(17) . .
Ni O2 Gd 97.10(16) 2_756 .
C19 O3 Gd 92.4(4) . .
C19 O4 Gd 92.8(4) . .
C24 O5 Gd 139.4(4) . .
C31 O6 Ni 126.7(4) . .
C31 O7 Gd 136.7(4) . 2_756
C11 N2 C7 119.2(8) . .
C11 N2 Ni 114.4(5) . .
C7 N2 Ni 126.4(7) . .
C5 N1 C1 118.0(14) . .
C5 N1 Ni 114.4(12) . .
C1 N1 Ni 126.3(10) . .
N1 C1 C2 121.6(14) . .
C3 C2 C1 118.7(15) . .
C2 C3 C4 121.7(15) . .
C3 C4 C5 116.7(14) . .
N1 C5 C4 123.2(15) . .
N1 C5 C6 112.5(14) . .
C4 C5 C6 124.3(12) . .
C5' N1' C1' 117.6(17) . .
C5' N1' Ni 107.6(14) . .
C1' N1' Ni 133.0(11) . .
N1' C1' C2' 123.4(16) . .
C1' C2' C3' 118.7(16) . .
C2' C3' C4' 119.4(17) . .
C3' C4' C5' 116.2(16) . .
N1' C5' C4' 124.6(18) . .
N1' C5' C6 121.9(16) . .
C4' C5' C6 113.5(13) . .
C5 C6 O1 116.6(8) . .
C5 C6 C5' 15.5(9) . .
O1 C6 C5' 102.6(8) . .
N2 C7 C8 121.7(11) . .
C7 C8 C9 118.7(10) . .
C10 C9 C8 120.3(10) . .
C9 C10 C11 118.6(10) . .
N2 C11 C10 121.5(8) . .
N2 C11 C12 115.9(6) . .
C10 C11 C12 122.4(8) . .
O2 C12 C11 111.6(6) . .
C14 C13 C18 118.9(7) . .
C14 C13 C19 121.0(7) . .
C18 C13 C19 120.0(7) . .
C13 C14 C15 119.7(10) . .
C16 C15 C14 120.5(11) . .
C17 C16 C15 120.8(9) . .
C16 C17 C18 118.5(11) . .
C13 C18 C17 121.5(10) . .
O4 C19 O3 120.9(5) . .
O4 C19 C13 119.6(6) . .
O3 C19 C13 119.4(6) . .
C21 C20 C21 119.2(9) . 2_756
C21 C20 C24 120.4(4) . .
C21 C20 C24 120.4(4) 2_756 .
C20 C21 C22 120.6(8) . .
C23 C22 C21 118.8(8) . .
C22 C23 C22 122.0(10) . 2_756
O5 C24 O5 124.7(8) . 2_756
O5 C24 C20 117.6(4) . .
O5 C24 C20 117.6(4) 2_756 .
C30 C25 C26 119(3) . .
C30 C25 C31 125(2) . .
C26 C25 C31 116(2) . .
C27 C26 C25 119(2) . .
C26 C27 C28 119.0(18) . .
C29 C28 C27 119(2) . .
C28 C29 C30 123(3) . .
C25 C30 C29 121(3) . .
C26' C25' C30' 118(3) . .
C26' C25' C31 124(3) . .
C30' C25' C31 118(2) . .
C25' C26' C27' 121(3) . .
C28' C27' C26' 121(2) . .
C27' C28' C29' 121(2) . .
C30' C29' C28' 117(3) . .
C29' C30' C25' 121(3) . .
O6 C31 O7 126.1(6) . .
O6 C31 C25' 111.4(11) . .
O7 C31 C25' 122.2(12) . .
O6 C31 C25 121.4(10) . .
O7 C31 C25 112.1(10) . .
C25' C31 C25 15.8(10) . .
O11 Cl1 O9 120(2) . .
O11 Cl1 O12 102(2) . .
O9 Cl1 O12 86(2) . .
O11 Cl1 O10 115(2) . .
O9 Cl1 O10 107(2) . .
O12 Cl1 O10 125(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd O5 2.344(4) .
Gd O7 2.348(4) 2_756
Gd O2 2.389(4) .
Gd O1 2.399(4) 2_756
Gd O8 2.424(5) .
Gd O4 2.437(4) .
Gd O3 2.437(4) .
Gd O1 2.455(4) .
Gd Ni 3.3778(8) 2_756
Gd Ni 3.4571(8) .
Gd Gd 3.9673(5) 2_756
Ni N1' 1.973(18) .
Ni O6 2.031(5) .
Ni N2 2.039(7) .
Ni O2 2.045(4) .
Ni O1 2.052(4) .
Ni O2 2.111(4) 2_756
Ni N1 2.206(15) .
Ni Gd 3.3779(8) 2_756
O1 C6 1.434(7) .
O1 Gd 2.399(4) 2_756
O2 C12 1.409(7) .
O2 Ni 2.111(4) 2_756
O3 C19 1.272(7) .
O4 C19 1.258(7) .
O5 C24 1.256(6) .
O6 C31 1.235(8) .
O7 C31 1.258(8) .
O7 Gd 2.348(4) 2_756
N2 C11 1.325(11) .
N2 C7 1.348(10) .
N1 C5 1.318(15) .
N1 C1 1.35(2) .
C1 C2 1.39(2) .
C2 C3 1.32(2) .
C3 C4 1.38(2) .
C4 C5 1.38(2) .
C5 C6 1.409(17) .
N1' C5' 1.302(18) .
N1' C1' 1.33(2) .
C1' C2' 1.37(2) .
C2' C3' 1.38(3) .
C3' C4' 1.39(3) .
C4' C5' 1.41(3) .
C5' C6 1.712(19) .
C7 C8 1.371(14) .
C8 C9 1.371(17) .
C9 C10 1.353(15) .
C10 C11 1.398(11) .
C11 C12 1.520(10) .
C13 C14 1.359(12) .
C13 C18 1.368(12) .
C13 C19 1.492(9) .
C14 C15 1.406(12) .
C15 C16 1.359(17) .
C16 C17 1.348(18) .
C17 C18 1.410(12) .
C20 C21 1.364(8) .
C20 C21 1.364(8) 2_756
C20 C24 1.488(12) .
C21 C22 1.391(10) .
C22 C23 1.352(10) .
C23 C22 1.352(10) 2_756
C24 O5 1.256(6) 2_756
C25 C30 1.27(4) .
C25 C26 1.45(3) .
C25 C31 1.53(3) .
C26 C27 1.38(2) .
C27 C28 1.40(3) .
C28 C29 1.30(3) .
C29 C30 1.41(4) .
C25' C26' 1.29(3) .
C25' C30' 1.46(5) .
C25' C31 1.50(3) .
C26' C27' 1.37(3) .
C27' C28' 1.33(3) .
C28' C29' 1.40(4) .
C29' C30' 1.34(5) .
Cl1 O11 1.20(3) .
Cl1 O9 1.30(3) .
Cl1 O12 1.40(5) .
Cl1 O10 1.41(4) .
O14 C32 1.353(13) .
O15 C33 1.518(15) .
O16 C34 1.499(19) .
