#------------------------------------------------------------------------------
#$Date: 2019-09-23 12:48:42 +0300 (Mon, 23 Sep 2019) $
#$Revision: 218742 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/09/4340972.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_4340972
loop_
_publ_author_name
'Zhao, Fang-Hua'
'Li, Hui'
'Che, Yun-Xia'
'Zheng, Ji-Min'
'Vieru, Veacheslav'
'Chibotaru, Liviu F.'
'Grandjean, Fernande'
'Long, Gary J.'
_publ_section_title
;
 Synthesis, structure, and magnetic properties of Dy₂Co₂L₁₀(bipy)₂
 and Ln₂Ni₂L₁₀(bipy)₂, Ln = La, Gd, Tb, Dy, and Ho: slow magnetic
 relaxation in Dy₂Co₂L₁₀(bipy)₂ and Dy₂Ni₂L₁₀(bipy)₂
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   18
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9785
_journal_page_last               9799
_journal_paper_doi               10.1021/ic501374q
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C90 H46 Cl20 Gd2 N4 Ni2 O20'
_chemical_formula_weight         2644.19
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 130.853(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.443(4)
_cell_length_b                   13.014(3)
_cell_length_c                   27.048(8)
_cell_measurement_reflns_used    36282
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.03
_cell_volume                     4910(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      153(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            45956
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    2.325
_exptl_absorpt_correction_T_max  0.6535
_exptl_absorpt_correction_T_min  0.6535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2596
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         11115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0356
_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)+(0.0156P)²+11.3846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                9111
_reflns_number_total             11115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501374q_si_001.cif
_cod_data_source_block           3Gd2Ni2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

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

 Adding full bibliography for 4340970--4340975.cif.

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-09-23
;
_cod_original_cell_volume        4910(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4340972
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Gd1 Gd 0.560410(12) 0.025730(14) 0.960456(8) 0.02356(5) Uani 1 1 d .
Ni1 Ni 0.77634(3) 0.07758(4) 0.96864(2) 0.02958(11) Uani 1 1 d .
Cl1 Cl 0.56498(10) 0.45207(11) 0.72314(6) 0.0633(4) Uani 1 1 d .
Cl2 Cl 0.27058(8) 0.34627(10) 0.71105(5) 0.0508(3) Uani 1 1 d .
Cl3 Cl 1.09865(10) -0.11738(15) 1.30101(7) 0.0838(5) Uani 1 1 d .
Cl4 Cl 0.83236(16) 0.10585(19) 1.27592(9) 0.1094(7) Uani 1 1 d .
Cl5 Cl 0.06526(9) 0.27491(13) 0.68063(6) 0.0723(4) Uani 1 1 d .
Cl6 Cl 0.12768(11) 0.30700(11) 0.90362(8) 0.0689(4) Uani 1 1 d .
Cl7 Cl 0.33897(15) -0.56409(12) 0.92416(9) 0.0935(6) Uani 1 1 d .
Cl8 Cl 0.29005(17) -0.37661(15) 0.72695(8) 0.1117(8) Uani 1 1 d .
Cl9 Cl 0.55004(11) -0.49623(11) 0.89581(9) 0.0787(4) Uani 1 1 d .
Cl10 Cl 0.82318(12) -0.41878(12) 0.88379(9) 0.0790(5) Uani 1 1 d .
O1 O 0.67122(19) 0.1308(2) 0.87759(13) 0.0410(7) Uani 1 1 d .
O2 O 0.57601(19) 0.1313(2) 0.90008(13) 0.0382(6) Uani 1 1 d .
O3 O 0.8701(2) 0.0342(3) 1.06427(13) 0.0438(7) Uani 1 1 d .
O4 O 0.73290(19) 0.0714(2) 1.03880(13) 0.0446(7) Uani 1 1 d .
O5 O 0.40184(18) 0.0955(2) 0.87275(13) 0.0388(7) Uani 1 1 d .
O6 O 0.39321(19) 0.0591(2) 0.94816(13) 0.0380(6) Uani 1 1 d .
O7 O 0.5711(2) 0.1699(2) 1.01601(14) 0.0385(6) Uani 1 1 d .
O8 O 0.4598(2) -0.1170(2) 0.92066(13) 0.0391(7) Uani 1 1 d .
O9 O 0.6369(2) -0.1006(2) 0.94742(15) 0.0446(7) Uani 1 1 d .
O10 O 0.7500(2) -0.0706(2) 0.94155(14) 0.0385(6) Uani 1 1 d .
N1 N 0.8692(2) 0.0970(3) 0.95365(15) 0.0326(7) Uani 1 1 d .
N2 N 0.8144(3) 0.2291(3) 0.99703(17) 0.0414(8) Uani 1 1 d .
C1 C 0.8890(3) 0.0271(4) 0.92787(19) 0.0394(9) Uani 1 1 d .
H1 H 0.8585 -0.0380 0.9161 0.047 Uiso 1 1 calc R
C2 C 0.9519(3) 0.0454(4) 0.9175(2) 0.0518(12) Uani 1 1 d .
H2 H 0.9637 -0.0057 0.8984 0.062 Uiso 1 1 calc R
C3 C 0.9963(4) 0.1376(5) 0.9352(3) 0.0679(16) Uani 1 1 d .
H3 H 1.0417 0.1511 0.9301 0.082 Uiso 1 1 calc R
C4 C 0.9755(4) 0.2120(5) 0.9606(3) 0.0664(15) Uani 1 1 d .
H4 H 1.0058 0.2773 0.9728 0.080 Uiso 1 1 calc R
C5 C 0.9098(3) 0.1898(4) 0.9682(2) 0.0413(10) Uani 1 1 d .
C6 C 0.8792(3) 0.2650(3) 0.9930(2) 0.0433(10) Uani 1 1 d .
C7 C 0.9103(4) 0.3663(4) 1.0089(3) 0.0615(14) Uani 1 1 d .
H7 H 0.9558 0.3910 1.0059 0.074 Uiso 1 1 calc R
C8 C 0.8750(4) 0.4306(4) 1.0289(3) 0.0700(16) Uani 1 1 d .
H8 H 0.8963 0.4998 1.0403 0.084 Uiso 1 1 calc R
C9 C 0.8091(4) 0.3944(4) 1.0324(3) 0.0641(15) Uani 1 1 d .
H9 H 0.7833 0.4384 1.0456 0.077 Uiso 1 1 calc R
C10 C 0.7804(4) 0.2930(4) 1.0166(2) 0.0543(12) Uani 1 1 d .
H10 H 0.7352 0.2677 1.0197 0.065 Uiso 1 1 calc R
C11 C 0.5982(3) 0.1609(3) 0.86729(17) 0.0314(8) Uani 1 1 d .
C12 C 0.5364(3) 0.2395(3) 0.81547(18) 0.0332(8) Uani 1 1 d .
C13 C 0.5729(3) 0.2987(3) 0.79355(19) 0.0384(9) Uani 1 1 d .
H13 H 0.6358 0.2868 0.8094 0.046 Uiso 1 1 calc R
C14 C 0.5165(3) 0.3752(4) 0.74837(19) 0.0421(10) Uani 1 1 d .
C15 C 0.4243(3) 0.3939(3) 0.72290(19) 0.0431(10) Uani 1 1 d .
H15 H 0.3867 0.4474 0.6921 0.052 Uiso 1 1 calc R
C16 C 0.3886(3) 0.3306(3) 0.74437(19) 0.0385(9) Uani 1 1 d .
C17 C 0.4434(3) 0.2550(3) 0.79086(18) 0.0352(8) Uani 1 1 d .
H17 H 0.4181 0.2144 0.8057 0.042 Uiso 1 1 calc R
C18 C 0.8199(3) 0.0461(3) 1.07995(18) 0.0316(8) Uani 1 1 d .
C19 C 0.8678(3) 0.0317(3) 1.15048(17) 0.0324(8) Uani 1 1 d .
C20 C 0.9521(3) -0.0251(4) 1.18896(19) 0.0400(9) Uani 1 1 d .
H20 H 0.9787 -0.0518 1.1712 0.048 Uiso 1 1 calc R
C21 C 0.9963(3) -0.0417(4) 1.2537(2) 0.0470(11) Uani 1 1 d .
C22 C 0.9597(3) -0.0026(4) 1.2804(2) 0.0532(13) Uani 1 1 d .
H22 H 0.9902 -0.0157 1.3248 0.064 Uiso 1 1 calc R
C23 C 0.8774(4) 0.0565(4) 1.2415(2) 0.0521(12) Uani 1 1 d .
C24 C 0.8304(3) 0.0733(4) 1.1764(2) 0.0428(10) Uani 1 1 d .
H24 H 0.7732 0.1129 1.1499 0.051 Uiso 1 1 calc R
C25 C 0.3612(3) 0.1026(3) 0.89547(18) 0.0321(8) Uani 1 1 d .
C26 C 0.2723(2) 0.1667(3) 0.86041(19) 0.0318(8) Uani 1 1 d .
C27 C 0.2197(3) 0.1907(3) 0.79500(19) 0.0396(10) Uani 1 1 d .
H27 H 0.2395 0.1674 0.7721 0.048 Uiso 1 1 calc R
C28 C 0.1371(3) 0.2498(4) 0.7636(2) 0.0436(10) Uani 1 1 d .
C29 C 0.1080(3) 0.2850(4) 0.7964(2) 0.0488(11) Uani 1 1 d .
H29 H 0.0514 0.3249 0.7745 0.059 Uiso 1 1 calc R
C30 C 0.1629(3) 0.2609(3) 0.8615(2) 0.0406(10) Uani 1 1 d .
C31 C 0.2438(3) 0.2015(3) 0.8940(2) 0.0347(9) Uani 1 1 d .
H31 H 0.2797 0.1845 0.9387 0.042 Uiso 1 1 calc R
C32 C 0.4295(3) -0.1810(3) 0.93785(19) 0.0324(8) Uani 1 1 d .
C33 C 0.3902(3) -0.2798(3) 0.9006(2) 0.0346(9) Uani 1 1 d .
C34 C 0.3827(3) -0.3663(3) 0.9272(2) 0.0425(10) Uani 1 1 d .
H34 H 0.4029 -0.3641 0.9697 0.051 Uiso 1 1 calc R
C35 C 0.3458(3) -0.4545(3) 0.8910(2) 0.0491(11) Uani 1 1 d .
C36 C 0.3144(4) -0.4593(4) 0.8282(3) 0.0610(14) Uani 1 1 d .
H36 H 0.2877 -0.5207 0.8031 0.073 Uiso 1 1 calc R
C37 C 0.3234(4) -0.3732(4) 0.8038(2) 0.0591(13) Uani 1 1 d .
C38 C 0.3622(3) -0.2831(4) 0.8392(2) 0.0465(11) Uani 1 1 d .
H38 H 0.3693 -0.2247 0.8217 0.056 Uiso 1 1 calc R
C39 C 0.6925(3) -0.1284(3) 0.93831(18) 0.0332(8) Uani 1 1 d .
C40 C 0.6905(3) -0.2394(3) 0.92290(18) 0.0321(8) Uani 1 1 d .
C41 C 0.6271(3) -0.3080(3) 0.9167(2) 0.0414(10) Uani 1 1 d .
H41 H 0.5841 -0.2850 0.9225 0.050 Uiso 1 1 calc R
C42 C 0.6269(3) -0.4095(4) 0.9022(2) 0.0457(11) Uani 1 1 d .
C43 C 0.6853(3) -0.4443(4) 0.8909(2) 0.0483(11) Uani 1 1 d .
H43 H 0.6826 -0.5138 0.8790 0.058 Uiso 1 1 calc R
C44 C 0.7480(3) -0.3755(3) 0.8973(2) 0.0438(10) Uani 1 1 d .
C45 C 0.7523(3) -0.2739(3) 0.9135(2) 0.0391(9) Uani 1 1 d .
H45 H 0.7966 -0.2281 0.9181 0.047 Uiso 1 1 calc R
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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 '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
O2 Gd1 O6 157.14(10) . 3_657
O2 Gd1 O7 88.84(10) . .
O6 Gd1 O7 83.02(10) 3_657 .
O2 Gd1 O8 125.54(10) . .
O6 Gd1 O8 74.82(10) 3_657 .
O7 Gd1 O8 130.19(10) . .
O2 Gd1 O9 86.83(11) . .
O6 Gd1 O9 89.29(10) 3_657 .
O7 Gd1 O9 149.16(10) . .
O8 Gd1 O9 75.31(10) . .
O2 Gd1 O5 73.31(9) . .
O6 Gd1 O5 126.24(9) 3_657 .
O7 Gd1 O5 82.46(10) . .
O8 Gd1 O5 76.21(10) . .
O9 Gd1 O5 125.02(11) . .
O2 Gd1 O4 77.07(10) . .
O6 Gd1 O4 80.17(10) 3_657 .
O7 Gd1 O4 74.68(10) . .
O8 Gd1 O4 140.73(10) . .
O9 Gd1 O4 74.59(11) . .
O5 Gd1 O4 142.68(10) . .
O2 Gd1 O6 116.54(9) . .
O6 Gd1 O6 79.39(9) 3_657 .
O7 Gd1 O6 65.78(9) . .
O8 Gd1 O6 66.59(9) . .
O9 Gd1 O6 141.85(9) . .
O5 Gd1 O6 47.57(8) . .
O4 Gd1 O6 137.17(9) . .
O2 Gd1 Gd1 148.11(7) . 3_657
O6 Gd1 Gd1 45.24(7) 3_657 3_657
O7 Gd1 Gd1 68.55(7) . 3_657
O8 Gd1 Gd1 64.11(7) . 3_657
O9 Gd1 Gd1 124.12(8) . 3_657
O5 Gd1 Gd1 81.39(7) . 3_657
O4 Gd1 Gd1 115.61(7) . 3_657
O6 Gd1 Gd1 34.16(5) . 3_657
O10 Ni1 O1 94.27(13) . .
O10 Ni1 N1 94.71(13) . .
O1 Ni1 N1 88.61(12) . .
O10 Ni1 O3 89.94(13) . .
O1 Ni1 O3 170.63(11) . .
N1 Ni1 O3 99.39(12) . .
O10 Ni1 N2 174.62(13) . .
O1 Ni1 N2 87.00(14) . .
N1 Ni1 N2 80.08(14) . .
O3 Ni1 N2 89.58(14) . .
O10 Ni1 O4 97.18(11) . .
O1 Ni1 O4 114.17(10) . .
N1 Ni1 O4 153.26(11) . .
O3 Ni1 O4 56.89(10) . .
N2 Ni1 O4 87.04(12) . .
O10 Ni1 C18 95.13(12) . .
O1 Ni1 C18 142.55(12) . .
N1 Ni1 C18 126.49(12) . .
O3 Ni1 C18 28.35(11) . .
N2 Ni1 C18 86.98(13) . .
O4 Ni1 C18 28.58(10) . .
C11 O1 Ni1 114.6(2) . .
C11 O2 Gd1 159.7(3) . .
C18 O3 Ni1 101.2(2) . .
C18 O4 Gd1 150.9(3) . .
C18 O4 Ni1 79.8(2) . .
Gd1 O4 Ni1 103.19(10) . .
C25 O5 Gd1 105.9(2) . .
C25 O6 Gd1 175.4(3) . 3_657
C25 O6 Gd1 82.8(2) . .
Gd1 O6 Gd1 100.61(9) 3_657 .
C32 O7 Gd1 132.6(3) 3_657 .
C32 O8 Gd1 140.7(2) . .
C39 O9 Gd1 152.1(3) . .
C39 O10 Ni1 126.4(3) . .
C1 N1 C5 118.5(4) . .
C1 N1 Ni1 125.3(3) . .
C5 N1 Ni1 116.1(3) . .
C10 N2 C6 118.9(4) . .
C10 N2 Ni1 127.3(3) . .
C6 N2 Ni1 113.8(3) . .
N1 C1 C2 122.8(4) . .
N1 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C3 C2 C1 118.4(5) . .
C3 C2 H2 120.8 . .
C1 C2 H2 120.8 . .
C2 C3 C4 119.9(5) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C3 C4 C5 118.8(5) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
N1 C5 C4 121.4(4) . .
N1 C5 C6 114.9(4) . .
C4 C5 C6 123.6(4) . .
N2 C6 C7 120.7(4) . .
N2 C6 C5 115.1(4) . .
C7 C6 C5 124.2(4) . .
C8 C7 C6 119.6(5) . .
C8 C7 H7 120.2 . .
C6 C7 H7 120.2 . .
C9 C8 C7 119.5(5) . .
C9 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
C8 C9 C10 119.1(5) . .
C8 C9 H9 120.4 . .
C10 C9 H9 120.4 . .
N2 C10 C9 122.1(5) . .
N2 C10 H10 119.0 . .
C9 C10 H10 119.0 . .
O1 C11 O2 123.3(4) . .
O1 C11 C12 118.4(3) . .
O2 C11 C12 118.2(3) . .
C13 C12 C17 120.5(4) . .
C13 C12 C11 119.8(3) . .
C17 C12 C11 119.7(3) . .
C14 C13 C12 118.9(4) . .
C14 C13 H13 120.5 . .
C12 C13 H13 120.5 . .
C15 C14 C13 122.7(4) . .
C15 C14 Cl1 118.9(3) . .
C13 C14 Cl1 118.4(3) . .
C14 C15 C16 116.8(4) . .
C14 C15 H15 121.6 . .
C16 C15 H15 121.6 . .
C17 C16 C15 122.4(4) . .
C17 C16 Cl2 118.6(3) . .
C15 C16 Cl2 119.1(3) . .
C16 C17 C12 118.6(4) . .
C16 C17 H17 120.7 . .
C12 C17 H17 120.7 . .
O3 C18 O4 121.9(3) . .
O3 C18 C19 117.6(3) . .
O4 C18 C19 120.4(4) . .
O3 C18 Ni1 50.45(18) . .
O4 C18 Ni1 71.6(2) . .
C19 C18 Ni1 167.1(3) . .
C24 C19 C20 121.1(4) . .
C24 C19 C18 121.6(4) . .
C20 C19 C18 117.3(4) . .
C21 C20 C19 118.5(4) . .
C21 C20 H20 120.8 . .
C19 C20 H20 120.8 . .
C22 C21 C20 121.6(4) . .
C22 C21 Cl3 119.7(4) . .
C20 C21 Cl3 118.6(4) . .
C21 C22 C23 118.7(4) . .
C21 C22 H22 120.7 . .
C23 C22 H22 120.7 . .
C24 C23 C22 121.3(4) . .
C24 C23 Cl4 120.5(4) . .
C22 C23 Cl4 118.2(4) . .
C19 C24 C23 118.8(4) . .
C19 C24 H24 120.6 . .
C23 C24 H24 120.6 . .
O5 C25 O6 122.3(3) . .
O5 C25 C26 119.4(3) . .
O6 C25 C26 118.2(4) . .
C27 C26 C31 120.9(4) . .
C27 C26 C25 119.7(4) . .
C31 C26 C25 119.5(3) . .
C26 C27 C28 118.4(4) . .
C26 C27 H27 120.8 . .
C28 C27 H27 120.8 . .
C29 C28 C27 121.4(4) . .
C29 C28 Cl5 118.7(3) . .
C27 C28 Cl5 119.8(4) . .
C30 C29 C28 118.5(4) . .
C30 C29 H29 120.7 . .
C28 C29 H29 120.7 . .
C31 C30 C29 122.0(4) . .
C31 C30 Cl6 119.2(3) . .
C29 C30 Cl6 118.8(3) . .
C30 C31 C26 118.8(4) . .
C30 C31 H31 120.6 . .
C26 C31 H31 120.6 . .
O8 C32 O7 125.9(4) . 3_657
O8 C32 C33 117.4(3) . .
O7 C32 C33 116.8(3) 3_657 .
C38 C33 C34 120.7(4) . .
C38 C33 C32 118.2(4) . .
C34 C33 C32 121.1(4) . .
C35 C34 C33 118.8(4) . .
C35 C34 H34 120.6 . .
C33 C34 H34 120.6 . .
C34 C35 C36 121.8(5) . .
C34 C35 Cl7 119.5(4) . .
C36 C35 Cl7 118.7(4) . .
C37 C36 C35 117.8(4) . .
C37 C36 H36 121.1 . .
C35 C36 H36 121.1 . .
C36 C37 C38 122.2(5) . .
C36 C37 Cl8 119.7(4) . .
C38 C37 Cl8 118.0(4) . .
C33 C38 C37 118.6(5) . .
C33 C38 H38 120.7 . .
C37 C38 H38 120.7 . .
O9 C39 O10 125.1(4) . .
O9 C39 C40 117.4(4) . .
O10 C39 C40 117.6(3) . .
C41 C40 C45 119.6(4) . .
C41 C40 C39 121.2(3) . .
C45 C40 C39 119.2(4) . .
C42 C41 C40 119.6(4) . .
C42 C41 H41 120.2 . .
C40 C41 H41 120.2 . .
C43 C42 C41 121.6(4) . .
C43 C42 Cl9 118.2(4) . .
C41 C42 Cl9 120.1(4) . .
C42 C43 C44 118.2(4) . .
C42 C43 H43 120.9 . .
C44 C43 H43 120.9 . .
C45 C44 C43 122.1(4) . .
C45 C44 Cl10 119.2(4) . .
C43 C44 Cl10 118.7(3) . .
C44 C45 C40 118.8(4) . .
C44 C45 H45 120.6 . .
C40 C45 H45 120.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O2 2.292(3) .
Gd1 O6 2.301(3) 3_657
Gd1 O7 2.330(3) .
Gd1 O8 2.332(3) .
Gd1 O9 2.338(3) .
Gd1 O5 2.435(3) .
Gd1 O4 2.479(3) .
Gd1 O6 2.910(3) .
Gd1 Gd1 4.0281(9) 3_657
Ni1 O10 2.006(3) .
Ni1 O1 2.014(3) .
Ni1 N1 2.016(3) .
Ni1 O3 2.037(3) .
Ni1 N2 2.065(4) .
Ni1 O4 2.498(3) .
Ni1 C18 2.591(4) .
Cl1 C14 1.751(4) .
Cl2 C16 1.740(4) .
Cl3 C21 1.734(5) .
Cl4 C23 1.726(5) .
Cl5 C28 1.735(4) .
Cl6 C30 1.746(4) .
Cl7 C35 1.733(5) .
Cl8 C37 1.740(5) .
Cl9 C42 1.731(5) .
Cl10 C44 1.743(4) .
O1 C11 1.247(4) .
O2 C11 1.256(4) .
O3 C18 1.254(5) .
O4 C18 1.259(4) .
O5 C25 1.246(5) .
O6 C25 1.264(5) .
O6 Gd1 2.301(3) 3_657
O7 C32 1.264(5) 3_657
O8 C32 1.251(5) .
O9 C39 1.255(4) .
O10 C39 1.256(5) .
N1 C1 1.335(5) .
N1 C5 1.337(5) .
N2 C10 1.342(6) .
N2 C6 1.353(6) .
C1 C2 1.381(6) .
C1 H1 0.9500 .
C2 C3 1.352(8) .
C2 H2 0.9500 .
C3 C4 1.380(8) .
C3 H3 0.9500 .
C4 C5 1.386(6) .
C4 H4 0.9500 .
C5 C6 1.489(6) .
C6 C7 1.390(6) .
C7 C8 1.372(8) .
C7 H7 0.9500 .
C8 C9 1.363(8) .
C8 H8 0.9500 .
C9 C10 1.382(7) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.490(5) .
C12 C13 1.386(5) .
C12 C17 1.389(5) .
C13 C14 1.380(6) .
C13 H13 0.9500 .
C14 C15 1.375(6) .
C15 C16 1.396(6) .
C15 H15 0.9500 .
C16 C17 1.381(5) .
C17 H17 0.9500 .
C18 C19 1.500(5) .
C19 C24 1.376(6) .
C19 C20 1.389(6) .
C20 C21 1.382(6) .
C20 H20 0.9500 .
C21 C22 1.371(7) .
C22 C23 1.382(7) .
C22 H22 0.9500 .
C23 C24 1.381(6) .
C24 H24 0.9500 .
C25 C26 1.500(5) .
C26 C27 1.387(5) .
C26 C31 1.390(5) .
C27 C28 1.393(6) .
C27 H27 0.9500 .
C28 C29 1.379(6) .
C29 C30 1.375(6) .
C29 H29 0.9500 .
C30 C31 1.372(6) .
C31 H31 0.9500 .
C32 O7 1.264(5) 3_657
C32 C33 1.495(5) .
C33 C38 1.379(6) .
C33 C34 1.391(6) .
C34 C35 1.366(6) .
C34 H34 0.9500 .
C35 C36 1.394(7) .
C36 C37 1.365(7) .
C36 H36 0.9500 .
C37 C38 1.381(6) .
C38 H38 0.9500 .
C39 C40 1.497(5) .
C40 C41 1.393(6) .
C40 C45 1.395(5) .
C41 C42 1.377(6) .
C41 H41 0.9500 .
C42 C43 1.373(6) .
C43 C44 1.381(7) .
C43 H43 0.9500 .
C44 C45 1.379(6) .
C45 H45 0.9500 .
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
O10 Ni1 O1 C11 104.1(3) . .
N1 Ni1 O1 C11 -161.3(3) . .
N2 Ni1 O1 C11 -81.1(3) . .
O4 Ni1 O1 C11 4.3(3) . .
C18 Ni1 O1 C11 -0.1(4) . .
O6 Gd1 O2 C11 80.4(8) 3_657 .
O7 Gd1 O2 C11 149.3(7) . .
O8 Gd1 O2 C11 -69.6(8) . .
O9 Gd1 O2 C11 -0.2(7) . .
O5 Gd1 O2 C11 -128.2(8) . .
O4 Gd1 O2 C11 74.8(7) . .
O6 Gd1 O2 C11 -148.7(7) . .
Gd1 Gd1 O2 C11 -167.2(7) 3_657 .
O10 Ni1 O3 C18 -101.0(3) . .
N1 Ni1 O3 C18 164.3(3) . .
N2 Ni1 O3 C18 84.4(3) . .
O4 Ni1 O3 C18 -2.3(2) . .
O2 Gd1 O4 C18 -129.3(6) . .
O6 Gd1 O4 C18 52.9(5) 3_657 .
O7 Gd1 O4 C18 138.3(6) . .
O8 Gd1 O4 C18 2.1(6) . .
O9 Gd1 O4 C18 -39.1(5) . .
O5 Gd1 O4 C18 -167.4(5) . .
O6 Gd1 O4 C18 115.4(5) . .
Gd1 Gd1 O4 C18 81.8(6) 3_657 .
O2 Gd1 O4 Ni1 -36.60(11) . .
O6 Gd1 O4 Ni1 145.64(13) 3_657 .
O7 Gd1 O4 Ni1 -128.97(13) . .
O8 Gd1 O4 Ni1 94.82(16) . .
O9 Gd1 O4 Ni1 53.66(11) . .
O5 Gd1 O4 Ni1 -74.68(18) . .
O6 Gd1 O4 Ni1 -151.85(9) . .
Gd1 Gd1 O4 Ni1 174.53(6) 3_657 .
O10 Ni1 O4 C18 87.5(2) . .
O1 Ni1 O4 C18 -174.5(2) . .
N1 Ni1 O4 C18 -28.2(4) . .
O3 Ni1 O4 C18 2.3(2) . .
N2 Ni1 O4 C18 -89.1(2) . .
O10 Ni1 O4 Gd1 -62.89(13) . .
O1 Ni1 O4 Gd1 35.08(16) . .
N1 Ni1 O4 Gd1 -178.6(2) . .
O3 Ni1 O4 Gd1 -148.11(18) . .
N2 Ni1 O4 Gd1 120.46(14) . .
C18 Ni1 O4 Gd1 -150.4(3) . .
O2 Gd1 O5 C25 -148.2(3) . .
O6 Gd1 O5 C25 18.4(3) 3_657 .
O7 Gd1 O5 C25 -57.1(3) . .
O8 Gd1 O5 C25 77.5(3) . .
O9 Gd1 O5 C25 138.1(2) . .
O4 Gd1 O5 C25 -109.3(3) . .
O6 Gd1 O5 C25 6.8(2) . .
Gd1 Gd1 O5 C25 12.2(2) 3_657 .
O2 Gd1 O6 C25 20.5(2) . .
O6 Gd1 O6 C25 -176.9(3) 3_657 .
O7 Gd1 O6 C25 96.0(2) . .
O8 Gd1 O6 C25 -99.0(2) . .
O9 Gd1 O6 C25 -101.9(2) . .
O5 Gd1 O6 C25 -6.5(2) . .
O4 Gd1 O6 C25 120.3(2) . .
Gd1 Gd1 O6 C25 -176.9(3) 3_657 .
O2 Gd1 O6 Gd1 -162.62(10) . 3_657
O6 Gd1 O6 Gd1 0.0 3_657 3_657
O7 Gd1 O6 Gd1 -87.06(12) . 3_657
O8 Gd1 O6 Gd1 77.93(11) . 3_657
O9 Gd1 O6 Gd1 74.99(17) . 3_657
O5 Gd1 O6 Gd1 170.44(17) . 3_657
O4 Gd1 O6 Gd1 -62.78(16) . 3_657
O2 Gd1 O7 C32 -178.5(3) . 3_657
O6 Gd1 O7 C32 -19.9(3) 3_657 3_657
O8 Gd1 O7 C32 43.4(4) . 3_657
O9 Gd1 O7 C32 -96.6(4) . 3_657
O5 Gd1 O7 C32 108.2(3) . 3_657
O4 Gd1 O7 C32 -101.6(3) . 3_657
O6 Gd1 O7 C32 61.6(3) . 3_657
Gd1 Gd1 O7 C32 24.5(3) 3_657 3_657
O2 Gd1 O8 C32 -171.4(4) . .
O6 Gd1 O8 C32 20.2(4) 3_657 .
O7 Gd1 O8 C32 -46.6(5) . .
O9 Gd1 O8 C32 113.5(4) . .
O5 Gd1 O8 C32 -114.1(4) . .
O4 Gd1 O8 C32 72.5(4) . .
O6 Gd1 O8 C32 -64.7(4) . .
Gd1 Gd1 O8 C32 -27.0(4) 3_657 .
O2 Gd1 O9 C39 26.6(6) . .
O6 Gd1 O9 C39 -130.9(6) 3_657 .
O7 Gd1 O9 C39 -55.8(7) . .
O8 Gd1 O9 C39 154.6(6) . .
O5 Gd1 O9 C39 93.6(6) . .
O4 Gd1 O9 C39 -50.9(6) . .
O6 Gd1 O9 C39 157.4(5) . .
Gd1 Gd1 O9 C39 -161.6(5) 3_657 .
O1 Ni1 O10 C39 -88.8(3) . .
N1 Ni1 O10 C39 -177.8(3) . .
O3 Ni1 O10 C39 82.8(3) . .
O4 Ni1 O10 C39 26.2(3) . .
C18 Ni1 O10 C39 54.9(3) . .
O10 Ni1 N1 C1 5.4(3) . .
O1 Ni1 N1 C1 -88.8(3) . .
O3 Ni1 N1 C1 96.1(3) . .
N2 Ni1 N1 C1 -176.0(3) . .
O4 Ni1 N1 C1 121.6(3) . .
C18 Ni1 N1 C1 105.3(3) . .
O10 Ni1 N1 C5 -178.0(3) . .
O1 Ni1 N1 C5 87.8(3) . .
O3 Ni1 N1 C5 -87.3(3) . .
N2 Ni1 N1 C5 0.6(3) . .
O4 Ni1 N1 C5 -61.8(4) . .
C18 Ni1 N1 C5 -78.1(3) . .
O1 Ni1 N2 C10 88.3(4) . .
N1 Ni1 N2 C10 177.4(4) . .
O3 Ni1 N2 C10 -83.0(4) . .
O4 Ni1 N2 C10 -26.1(4) . .
C18 Ni1 N2 C10 -54.7(4) . .
O1 Ni1 N2 C6 -89.9(3) . .
N1 Ni1 N2 C6 -0.8(3) . .
O3 Ni1 N2 C6 98.8(3) . .
O4 Ni1 N2 C6 155.7(3) . .
C18 Ni1 N2 C6 127.1(3) . .
C5 N1 C1 C2 2.1(6) . .
Ni1 N1 C1 C2 178.7(3) . .
N1 C1 C2 C3 1.0(7) . .
C1 C2 C3 C4 -2.4(8) . .
C2 C3 C4 C5 0.7(9) . .
C1 N1 C5 C4 -3.9(6) . .
Ni1 N1 C5 C4 179.3(4) . .
C1 N1 C5 C6 176.5(3) . .
Ni1 N1 C5 C6 -0.4(5) . .
C3 C4 C5 N1 2.5(8) . .
C3 C4 C5 C6 -177.9(5) . .
C10 N2 C6 C7 0.1(7) . .
Ni1 N2 C6 C7 178.4(4) . .
C10 N2 C6 C5 -177.6(4) . .
Ni1 N2 C6 C5 0.8(5) . .
N1 C5 C6 N2 -0.3(6) . .
C4 C5 C6 N2 -179.9(5) . .
N1 C5 C6 C7 -177.8(4) . .
C4 C5 C6 C7 2.5(7) . .
N2 C6 C7 C8 0.1(8) . .
C5 C6 C7 C8 177.5(5) . .
C6 C7 C8 C9 -0.6(9) . .
C7 C8 C9 C10 1.0(8) . .
C6 N2 C10 C9 0.4(7) . .
Ni1 N2 C10 C9 -177.8(4) . .
C8 C9 C10 N2 -0.9(8) . .
Ni1 O1 C11 O2 -22.9(5) . .
Ni1 O1 C11 C12 154.3(3) . .
Gd1 O2 C11 O1 -33.4(10) . .
Gd1 O2 C11 C12 149.4(6) . .
O1 C11 C12 C13 -18.8(6) . .
O2 C11 C12 C13 158.5(4) . .
O1 C11 C12 C17 163.1(4) . .
O2 C11 C12 C17 -19.6(6) . .
C17 C12 C13 C14 1.9(6) . .
C11 C12 C13 C14 -176.2(4) . .
C12 C13 C14 C15 -1.5(7) . .
C12 C13 C14 Cl1 177.9(3) . .
C13 C14 C15 C16 -0.6(7) . .
Cl1 C14 C15 C16 179.9(3) . .
C14 C15 C16 C17 2.5(6) . .
C14 C15 C16 Cl2 -176.9(3) . .
C15 C16 C17 C12 -2.1(6) . .
Cl2 C16 C17 C12 177.3(3) . .
C13 C12 C17 C16 -0.2(6) . .
C11 C12 C17 C16 177.9(4) . .
Ni1 O3 C18 O4 4.6(4) . .
Ni1 O3 C18 C19 -174.0(3) . .
Gd1 O4 C18 O3 95.2(6) . .
Ni1 O4 C18 O3 -3.7(4) . .
Gd1 O4 C18 C19 -86.3(6) . .
Ni1 O4 C18 C19 174.8(4) . .
Gd1 O4 C18 Ni1 98.9(5) . .
O10 Ni1 C18 O3 80.3(3) . .
O1 Ni1 C18 O3 -175.8(3) . .
N1 Ni1 C18 O3 -19.4(3) . .
N2 Ni1 C18 O3 -94.7(3) . .
O4 Ni1 C18 O3 175.9(4) . .
O10 Ni1 C18 O4 -95.6(2) . .
O1 Ni1 C18 O4 8.3(3) . .
N1 Ni1 C18 O4 164.7(2) . .
O3 Ni1 C18 O4 -175.9(4) . .
N2 Ni1 C18 O4 89.4(2) . .
O10 Ni1 C18 C19 104.9(13) . .
O1 Ni1 C18 C19 -151.2(12) . .
N1 Ni1 C18 C19 5.1(13) . .
O3 Ni1 C18 C19 24.6(12) . .
N2 Ni1 C18 C19 -70.2(13) . .
O4 Ni1 C18 C19 -159.5(14) . .
O3 C18 C19 C24 159.0(4) . .
O4 C18 C19 C24 -19.6(6) . .
Ni1 C18 C19 C24 137.8(11) . .
O3 C18 C19 C20 -20.6(6) . .
O4 C18 C19 C20 160.8(4) . .
Ni1 C18 C19 C20 -41.8(14) . .
C24 C19 C20 C21 2.0(6) . .
C18 C19 C20 C21 -178.4(4) . .
C19 C20 C21 C22 -0.9(7) . .
C19 C20 C21 Cl3 177.1(3) . .
C20 C21 C22 C23 -1.2(7) . .
Cl3 C21 C22 C23 -179.2(4) . .
C21 C22 C23 C24 2.3(8) . .
C21 C22 C23 Cl4 -179.7(4) . .
C20 C19 C24 C23 -1.0(7) . .
C18 C19 C24 C23 179.5(4) . .
C22 C23 C24 C19 -1.2(7) . .
Cl4 C23 C24 C19 -179.2(4) . .
Gd1 O5 C25 O6 -13.7(4) . .
Gd1 O5 C25 C26 164.8(3) . .
Gd1 O6 C25 O5 11.1(4) . .
Gd1 O6 C25 C26 -167.4(3) . .
O5 C25 C26 C27 20.0(6) . .
O6 C25 C26 C27 -161.4(4) . .
O5 C25 C26 C31 -159.9(4) . .
O6 C25 C26 C31 18.7(5) . .
C31 C26 C27 C28 -0.6(6) . .
C25 C26 C27 C28 179.6(4) . .
C26 C27 C28 C29 0.6(7) . .
C26 C27 C28 Cl5 -176.0(3) . .
C27 C28 C29 C30 0.4(7) . .
Cl5 C28 C29 C30 177.1(3) . .
C28 C29 C30 C31 -1.5(7) . .
C28 C29 C30 Cl6 178.9(3) . .
C29 C30 C31 C26 1.6(6) . .
Cl6 C30 C31 C26 -178.9(3) . .
C27 C26 C31 C30 -0.5(6) . .
C25 C26 C31 C30 179.4(4) . .
Gd1 O8 C32 O7 20.2(7) . 3_657
Gd1 O8 C32 C33 -159.9(3) . .
O8 C32 C33 C38 -19.6(6) . .
O7 C32 C33 C38 160.3(4) 3_657 .
O8 C32 C33 C34 159.9(4) . .
O7 C32 C33 C34 -20.1(6) 3_657 .
C38 C33 C34 C35 -0.8(7) . .
C32 C33 C34 C35 179.6(4) . .
C33 C34 C35 C36 -0.9(7) . .
C33 C34 C35 Cl7 178.2(3) . .
C34 C35 C36 C37 1.3(8) . .
Cl7 C35 C36 C37 -177.8(4) . .
C35 C36 C37 C38 0.1(9) . .
C35 C36 C37 Cl8 177.3(4) . .
C34 C33 C38 C37 2.1(7) . .
C32 C33 C38 C37 -178.3(4) . .
C36 C37 C38 C33 -1.8(8) . .
Cl8 C37 C38 C33 -179.0(4) . .
Gd1 O9 C39 O10 11.9(9) . .
Gd1 O9 C39 C40 -168.5(4) . .
Ni1 O10 C39 O9 5.1(6) . .
Ni1 O10 C39 C40 -174.4(2) . .
O9 C39 C40 C41 2.2(6) . .
O10 C39 C40 C41 -178.3(4) . .
O9 C39 C40 C45 -179.0(4) . .
O10 C39 C40 C45 0.6(5) . .
C45 C40 C41 C42 0.8(6) . .
C39 C40 C41 C42 179.7(4) . .
C40 C41 C42 C43 -2.7(7) . .
C40 C41 C42 Cl9 178.8(3) . .
C41 C42 C43 C44 2.8(7) . .
Cl9 C42 C43 C44 -178.7(4) . .
C42 C43 C44 C45 -1.0(7) . .
C42 C43 C44 Cl10 179.5(4) . .
C43 C44 C45 C40 -0.8(7) . .
Cl10 C44 C45 C40 178.7(3) . .
C41 C40 C45 C44 0.9(6) . .
C39 C40 C45 C44 -178.0(4) . .
