#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:30:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179483 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/80/4338039.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_4338039
loop_
_publ_author_name
'Ruiz, José'
'Lorusso, Giulia'
'Evangelisti, Marco'
'Brechin, Euan K.'
'Pope, Simon J. A.'
'Colacio, Enrique'
_publ_section_title
;
 Closely-Related Zn(II)2Ln(III)2 Complexes (Ln(III) = Gd, Yb) with Either
 Magnetic Refrigerant or Luminescent Single-Molecule Magnet Properties.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3586
_journal_paper_doi               10.1021/ic403097s
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C56 H90 Gd2 N8 O24 Zn2'
_chemical_formula_weight         1704.60
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.846(2)
_cell_angle_beta                 105.310(2)
_cell_angle_gamma                99.812(2)
_cell_formula_units_Z            1
_cell_length_a                   11.1988(13)
_cell_length_b                   12.3323(14)
_cell_length_c                   14.2061(16)
_cell_measurement_reflns_used    10647
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.9715
_cell_measurement_theta_min      2.7535
_cell_volume                     1690.7(3)
_computing_cell_refinement       'Bruker smart'
_computing_data_collection       'Bruker smart'
_computing_data_reduction        'Bruker smart'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Axs APEX automatic diffractometer'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16541
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    2.718
_exptl_absorpt_correction_T_max  0.6943
_exptl_absorpt_correction_T_min  0.5361
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.462
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         5907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0386P)²+3.2525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                5551
_reflns_number_total             5907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic403097s_si_002.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/usr/data/users/saulius/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 4338039--4338041.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4338039
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Zn1 Zn -0.12431(4) 0.13690(4) 0.79375(3) 0.02952(11) Uani 1 1 d . A .
Gd1 Gd 0.122460(16) 0.394849(16) 0.995952(14) 0.02679(8) Uani 1 1 d . . .
C1A C 0.1429(4) 0.4604(4) 1.2604(3) 0.0385(10) Uani 1 1 d . . .
H1A1 H 0.1008 0.5024 1.3063 0.058 Uiso 1 1 calc R . .
H1A2 H 0.2185 0.5170 1.2671 0.058 Uiso 1 1 calc R . .
H1A3 H 0.1679 0.3992 1.2811 0.058 Uiso 1 1 calc R . .
C3A C -0.0445(4) 0.3016(3) 1.1249(3) 0.0282(8) Uani 1 1 d . . .
C4A C -0.0690(3) 0.2013(3) 1.0288(3) 0.0272(8) Uani 1 1 d . A .
C6A C -0.1636(4) 0.0958(3) 1.0059(3) 0.0323(9) Uani 1 1 d . . .
C7A C -0.2361(4) 0.0966(4) 1.0712(3) 0.0403(10) Uani 1 1 d . . .
H7A H -0.3010 0.0265 1.0524 0.048 Uiso 1 1 calc R . .
C8A C -0.2154(4) 0.1986(4) 1.1640(4) 0.0401(10) Uani 1 1 d . . .
C9A C -0.2977(5) 0.1989(5) 1.2329(4) 0.0549(13) Uani 1 1 d . . .
H9A1 H -0.3678 0.2304 1.2116 0.082 Uiso 1 1 calc R . .
H9A2 H -0.2456 0.2489 1.3071 0.082 Uiso 1 1 calc R . .
H9A3 H -0.3319 0.1175 1.2238 0.082 Uiso 1 1 calc R . .
C10A C -0.1159(4) 0.3011(4) 1.1910(3) 0.0341(9) Uani 1 1 d . . .
H10A H -0.0971 0.3700 1.2540 0.041 Uiso 1 1 calc R . .
C11A C -0.1739(4) -0.0178(4) 0.9143(3) 0.0394(10) Uani 1 1 d . . .
H11A H -0.0879 -0.0268 0.9222 0.047 Uiso 1 1 calc R . .
H11B H -0.2251 -0.0866 0.9185 0.047 Uiso 1 1 calc R . .
C13A C -0.3729(4) -0.0316(4) 0.7864(4) 0.0417(10) Uani 1 1 d . . .
H13A H -0.4127 -0.0324 0.7173 0.062 Uiso 1 1 calc R . .
H13B H -0.3813 0.0363 0.8414 0.062 Uiso 1 1 calc R . .
H13C H -0.4148 -0.1055 0.7876 0.062 Uiso 1 1 calc R . .
C14A C -0.2187(5) -0.1286(4) 0.7257(4) 0.0531(12) Uani 1 1 d . . .
H14A H -0.2761 -0.1455 0.6545 0.064 Uiso 1 1 calc R . .
H14B H -0.2438 -0.1985 0.7404 0.064 Uiso 1 1 calc R . .
C15A C -0.0804(5) -0.1096(4) 0.7276(4) 0.0549(13) Uani 1 1 d . A .
H15A H -0.0259 -0.1091 0.7934 0.066 Uiso 1 1 calc R . .
H15B H -0.0774 -0.1771 0.6675 0.066 Uiso 1 1 calc R . .
C17A C 0.1124(6) 0.0492(6) 0.7791(7) 0.085(2) Uani 1 1 d . A .
H17A H 0.1525 -0.0080 0.7441 0.127 Uiso 1 1 calc R . .
H17B H 0.1302 0.0586 0.8519 0.127 Uiso 1 1 calc R . .
H17C H 0.1464 0.1261 0.7791 0.127 Uiso 1 1 calc R . .
C18A C -0.0307(7) 0.0121(6) 0.6194(5) 0.043(2) Uani 0.659(12) 1 d P A 1
H18A H 0.0345 0.0855 0.6358 0.051 Uiso 0.659(12) 1 calc PR A 1
H18B H -0.0073 -0.0563 0.5770 0.051 Uiso 0.659(12) 1 calc PR A 1
C18B C -0.1120(13) -0.0702(11) 0.5893(8) 0.036(4) Uani 0.341(12) 1 d P A 2
H18C H -0.0577 -0.1049 0.5513 0.043 Uiso 0.341(12) 1 calc PR A 2
H18D H -0.1857 -0.1352 0.5756 0.043 Uiso 0.341(12) 1 calc PR A 2
C19A C -0.1524(6) 0.0128(5) 0.5561(4) 0.0643(16) Uani 1 1 d . . .
H19A H -0.2198 -0.0640 0.5133 0.077 Uiso 1 1 d R A .
H19B H -0.1276 0.0410 0.5064 0.077 Uiso 1 1 d R . .
C21A C -0.3516(5) 0.0516(5) 0.5732(4) 0.0538(13) Uani 1 1 d . . .
H21A H -0.3840 0.0450 0.5011 0.081 Uiso 1 1 calc R A .
H21B H -0.3868 0.1057 0.6177 0.081 Uiso 1 1 calc R . .
H21C H -0.3766 -0.0270 0.5728 0.081 Uiso 1 1 calc R . .
C22A C -0.1797(4) 0.2144(4) 0.6041(3) 0.0349(9) Uani 1 1 d . . .
H22A H -0.2176 0.2688 0.6467 0.042 Uiso 1 1 calc R A .
H22B H -0.2238 0.1968 0.5294 0.042 Uiso 1 1 calc R . .
C23A C -0.0404(4) 0.2817(3) 0.6348(3) 0.0327(9) Uani 1 1 d . A .
C24A C 0.0458(4) 0.3223(3) 0.7393(3) 0.0281(8) Uani 1 1 d . . .
C26A C 0.1664(4) 0.4071(3) 0.7702(3) 0.0284(8) Uani 1 1 d . A .
C28A C 0.3604(4) 0.5409(4) 0.9173(4) 0.0397(10) Uani 1 1 d . A .
H28A H 0.4135 0.5050 0.8798 0.060 Uiso 1 1 calc R . .
H28B H 0.4013 0.5651 0.9931 0.060 Uiso 1 1 calc R . .
H28C H 0.3496 0.6107 0.9047 0.060 Uiso 1 1 calc R . .
C29A C 0.2046(4) 0.4398(4) 0.6979(3) 0.0348(9) Uani 1 1 d . . .
H29A H 0.2864 0.4929 0.7199 0.042 Uiso 1 1 calc R A .
C30A C 0.1218(5) 0.3939(4) 0.5915(3) 0.0405(10) Uani 1 1 d . A .
C31A C 0.1644(5) 0.4303(5) 0.5115(4) 0.0561(14) Uani 1 1 d . . .
H31A H 0.0908 0.4063 0.4475 0.084 Uiso 1 1 calc R A .
H31B H 0.2274 0.3911 0.4934 0.084 Uiso 1 1 calc R . .
H31C H 0.2020 0.5168 0.5428 0.084 Uiso 1 1 calc R . .
C32A C 0.0000(4) 0.3176(4) 0.5623(3) 0.0401(10) Uani 1 1 d . . .
H32A H -0.0572 0.2890 0.4921 0.048 Uiso 1 1 calc R A .
N12A N -0.2332(3) -0.0211(3) 0.8061(3) 0.0345(7) Uani 1 1 d . . .
N16A N -0.0282(4) 0.0046(4) 0.7211(3) 0.0551(11) Uani 1 1 d . . .
N20A N -0.2088(3) 0.0996(3) 0.6162(3) 0.0370(8) Uani 1 1 d . A .
O2A O 0.0547(2) 0.4039(2) 1.14965(19) 0.0300(6) Uani 1 1 d . . .
O5A O -0.0042(2) 0.2046(2) 0.96245(19) 0.0265(5) Uani 1 1 d . . .
O25A O 0.0177(2) 0.2888(2) 0.8128(2) 0.0306(6) Uani 1 1 d . A .
O27A O 0.2360(2) 0.4539(2) 0.8789(2) 0.0324(6) Uani 1 1 d . . .
N1B N 0.3369(3) 0.2975(4) 1.0658(3) 0.0469(10) Uani 1 1 d . . .
O1B O 0.2728(3) 0.3334(3) 1.1251(2) 0.0399(7) Uani 1 1 d . A .
O2B O 0.3065(3) 0.3105(4) 0.9791(3) 0.0575(9) Uani 1 1 d . A .
O3B O 0.4236(3) 0.2531(4) 1.0896(3) 0.0654(11) Uani 1 1 d . A .
C1C C 0.2121(3) 0.6502(3) 1.1181(3) 0.0287(8) Uani 1 1 d . . .
O1C O -0.2481(2) 0.2371(2) 0.8229(2) 0.0313(6) Uani 1 1 d . . .
O2C O -0.0991(2) 0.4061(2) 0.9579(2) 0.0288(6) Uani 1 1 d . . .
O3C O 0.2854(2) 0.5820(2) 1.1286(2) 0.0315(6) Uani 1 1 d . A .
C1M C 0.4731(7) 0.6527(6) 1.4997(6) 0.093(2) Uani 1 1 d . . .
H1M1 H 0.5177 0.6477 1.5651 0.139 Uiso 1 1 calc R . .
H1M2 H 0.4507 0.5754 1.4399 0.139 Uiso 1 1 calc R . .
H1M3 H 0.3957 0.6745 1.5039 0.139 Uiso 1 1 calc R . .
O1M O 0.5522(7) 0.7393(5) 1.4855(4) 0.157(3) Uani 1 1 d . . .
H1M H 0.5359 0.7201 1.4210 0.235 Uiso 1 1 calc R . .
C2M C 0.5904(5) 0.7747(5) 1.2546(5) 0.0667(15) Uani 1 1 d . . .
H2M1 H 0.5574 0.8434 1.2714 0.100 Uiso 1 1 calc R . .
H2M2 H 0.5787 0.7407 1.1794 0.100 Uiso 1 1 calc R . .
H2M3 H 0.6810 0.8000 1.2965 0.100 Uiso 1 1 calc R . .
O2M O 0.5210(4) 0.6835(3) 1.2795(3) 0.0691(11) Uani 1 1 d . . .
H2M H 0.4759 0.6241 1.2234 0.104 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'
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'
Zn Zn 0.2839 1.4301 '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
O1C Zn1 O25A 91.85(10) . .
O1C Zn1 O5A 94.86(10) . .
O25A Zn1 O5A 78.57(9) . .
O1C Zn1 N12A 95.62(12) . .
O25A Zn1 N12A 165.93(11) . .
O5A Zn1 N12A 88.91(10) . .
O1C Zn1 N16A 165.42(14) . .
O25A Zn1 N16A 93.99(14) . .
O5A Zn1 N16A 99.38(13) . .
N12A Zn1 N16A 81.63(15) . .
O1C Zn1 N20A 88.17(12) . .
O25A Zn1 N20A 87.30(11) . .
O5A Zn1 N20A 165.62(11) . .
N12A Zn1 N20A 104.81(12) . .
N16A Zn1 N20A 78.79(14) . .
O1C Zn1 Gd1 86.19(7) . .
O25A Zn1 Gd1 39.33(7) . .
O5A Zn1 Gd1 40.63(6) . .
N12A Zn1 Gd1 129.27(9) . .
N16A Zn1 Gd1 106.69(13) . .
N20A Zn1 Gd1 125.92(8) . .
O25A Gd1 O5A 71.90(8) . .
O25A Gd1 O2C 106.67(9) . 2_567
O5A Gd1 O2C 136.43(9) . 2_567
O25A Gd1 O3C 141.21(8) . .
O5A Gd1 O3C 146.44(8) . .
O2C Gd1 O3C 54.00(9) 2_567 .
O25A Gd1 O2C 73.23(9) . .
O5A Gd1 O2C 74.18(8) . .
O2C Gd1 O2C 64.39(9) 2_567 .
O3C Gd1 O2C 114.52(9) . .
O25A Gd1 O2A 132.10(9) . .
O5A Gd1 O2A 69.02(8) . .
O2C Gd1 O2A 84.41(8) 2_567 .
O3C Gd1 O2A 83.19(8) . .
O2C Gd1 O2A 70.36(8) . .
O25A Gd1 O2B 89.18(11) . .
O5A Gd1 O2B 90.00(11) . .
O2C Gd1 O2B 133.40(11) 2_567 .
O3C Gd1 O2B 86.16(12) . .
O2C Gd1 O2B 159.17(12) . .
O2A Gd1 O2B 117.04(9) . .
O25A Gd1 O1B 128.32(10) . .
O5A Gd1 O1B 77.36(9) . .
O2C Gd1 O1B 124.09(9) 2_567 .
O3C Gd1 O1B 74.74(9) . .
O2C Gd1 O1B 135.17(9) . .
O2A Gd1 O1B 67.40(9) . .
O2B Gd1 O1B 49.96(10) . .
O25A Gd1 O27A 64.21(8) . .
O5A Gd1 O27A 128.94(9) . .
O2C Gd1 O27A 82.34(9) 2_567 .
O3C Gd1 O27A 78.98(9) . .
O2C Gd1 O27A 114.24(8) . .
O2A Gd1 O27A 161.83(9) . .
O2B Gd1 O27A 65.38(9) . .
O1B Gd1 O27A 110.58(9) . .
O25A Gd1 C1C 127.86(10) . .
O5A Gd1 C1C 149.62(10) . .
O2C Gd1 C1C 27.15(10) 2_567 .
O3C Gd1 C1C 26.92(10) . .
O2C Gd1 C1C 89.06(10) . .
O2A Gd1 C1C 81.63(9) . .
O2B Gd1 C1C 110.91(12) . .
O1B Gd1 C1C 98.94(10) . .
O27A Gd1 C1C 80.90(10) . .
O25A Gd1 N1B 109.07(11) . .
O5A Gd1 N1B 82.45(9) . .
O2C Gd1 N1B 134.14(10) 2_567 .
O3C Gd1 N1B 80.16(10) . .
O2C Gd1 N1B 154.58(9) . .
O2A Gd1 N1B 92.21(10) . .
O2B Gd1 N1B 24.93(11) . .
O1B Gd1 N1B 25.05(10) . .
O27A Gd1 N1B 88.17(9) . .
C1C Gd1 N1B 107.07(11) . .
O25A Gd1 Zn1 35.77(6) . .
O5A Gd1 Zn1 37.36(6) . .
O2C Gd1 Zn1 121.90(6) 2_567 .
O3C Gd1 Zn1 175.52(6) . .
O2C Gd1 Zn1 62.52(6) . .
O2A Gd1 Zn1 98.53(6) . .
O2B Gd1 Zn1 96.68(10) . .
O1B Gd1 Zn1 109.75(7) . .
O27A Gd1 Zn1 99.01(6) . .
C1C Gd1 Zn1 149.05(8) . .
N1B Gd1 Zn1 103.86(8) . .
C10A C3A O2A 121.7(3) . .
C10A C3A C4A 122.3(3) . .
O2A C3A C4A 116.1(3) . .
O5A C4A C3A 122.0(3) . .
O5A C4A C6A 121.4(3) . .
C3A C4A C6A 116.7(3) . .
C7A C6A C4A 120.6(4) . .
C7A C6A C11A 122.3(4) . .
C4A C6A C11A 117.0(4) . .
C6A C7A C8A 122.2(4) . .
C7A C8A C10A 117.4(4) . .
C7A C8A C9A 121.5(4) . .
C10A C8A C9A 121.1(4) . .
C3A C10A C8A 120.6(4) . .
N12A C11A C6A 114.3(3) . .
N12A C14A C15A 111.7(4) . .
N16A C15A C14A 112.8(4) . .
C19A C18A N16A 114.4(6) . .
C19A C18B N16A 106.3(8) . .
C18B C19A C18A 46.5(6) . .
C18B C19A N20A 122.2(7) . .
C18A C19A N20A 114.0(4) . .
N20A C22A C23A 118.2(3) . .
C24A C23A C32A 119.1(4) . .
C24A C23A C22A 120.4(3) . .
C32A C23A C22A 120.0(4) . .
O25A C24A C23A 123.3(3) . .
O25A C24A C26A 118.7(3) . .
C23A C24A C26A 117.9(3) . .
C29A C26A O27A 125.3(3) . .
C29A C26A C24A 121.8(4) . .
O27A C26A C24A 112.9(3) . .
C26A C29A C30A 120.4(4) . .
C32A C30A C29A 118.2(4) . .
C32A C30A C31A 121.5(4) . .
C29A C30A C31A 120.3(4) . .
C30A C32A C23A 122.3(4) . .
C14A N12A C11A 107.9(3) . .
C14A N12A C13A 110.1(3) . .
C11A N12A C13A 108.2(3) . .
C14A N12A Zn1 105.7(3) . .
C11A N12A Zn1 110.3(2) . .
C13A N12A Zn1 114.5(2) . .
C17A N16A C18A 99.1(5) . .
C17A N16A C15A 108.9(4) . .
C18A N16A C15A 123.4(5) . .
C17A N16A C18B 129.9(6) . .
C18A N16A C18B 40.4(5) . .
C15A N16A C18B 85.7(5) . .
C17A N16A Zn1 110.9(4) . .
C18A N16A Zn1 105.8(3) . .
C15A N16A Zn1 108.3(3) . .
C18B N16A Zn1 108.8(5) . .
C19A N20A C21A 110.4(4) . .
C19A N20A C22A 111.4(4) . .
C21A N20A C22A 105.5(3) . .
C19A N20A Zn1 108.0(3) . .
C21A N20A Zn1 111.9(3) . .
C22A N20A Zn1 109.8(2) . .
C3A O2A C1A 114.5(3) . .
C3A O2A Gd1 113.2(2) . .
C1A O2A Gd1 123.5(2) . .
C4A O5A Zn1 115.2(2) . .
C4A O5A Gd1 116.9(2) . .
Zn1 O5A Gd1 102.00(9) . .
C24A O25A Zn1 130.6(2) . .
C24A O25A Gd1 124.5(2) . .
Zn1 O25A Gd1 104.90(10) . .
C26A O27A C28A 116.6(3) . .
C26A O27A Gd1 117.1(2) . .
C28A O27A Gd1 126.0(2) . .
O3B N1B O1B 122.9(4) . .
O3B N1B O2B 121.4(4) . .
O1B N1B O2B 115.7(3) . .
O3B N1B Gd1 176.9(4) . .
O1B N1B Gd1 59.51(19) . .
O2B N1B Gd1 56.2(2) . .
N1B O1B Gd1 95.4(2) . .
N1B O2B Gd1 98.9(3) . .
O1C C1C O3C 122.3(3) 2_567 .
O1C C1C O2C 123.0(3) 2_567 2_567
O3C C1C O2C 114.7(3) . 2_567
O1C C1C Gd1 175.9(3) 2_567 .
O3C C1C Gd1 58.23(18) . .
O2C C1C Gd1 56.72(18) 2_567 .
C1C O1C Zn1 124.0(2) 2_567 .
C1C O2C Gd1 96.1(2) 2_567 2_567
C1C O2C Gd1 139.1(2) 2_567 .
Gd1 O2C Gd1 115.60(9) 2_567 .
C1C O3C Gd1 94.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1C 2.036(3) .
Zn1 O25A 2.123(2) .
Zn1 O5A 2.177(2) .
Zn1 N12A 2.204(3) .
Zn1 N16A 2.207(4) .
Zn1 N20A 2.287(3) .
Zn1 Gd1 3.5094(5) .
Gd1 O25A 2.302(3) .
Gd1 O5A 2.337(2) .
Gd1 O2C 2.386(3) 2_567
Gd1 O3C 2.421(3) .
Gd1 O2C 2.435(3) .
Gd1 O2A 2.467(3) .
Gd1 O2B 2.490(3) .
Gd1 O1B 2.563(3) .
Gd1 O27A 2.564(2) .
Gd1 C1C 2.837(4) .
Gd1 N1B 2.961(4) .
C1A O2A 1.449(4) .
C3A C10A 1.384(5) .
C3A O2A 1.396(4) .
C3A C4A 1.398(5) .
C4A O5A 1.340(4) .
C4A C6A 1.403(5) .
C6A C7A 1.384(6) .
C6A C11A 1.495(6) .
C7A C8A 1.390(7) .
C8A C10A 1.392(6) .
C8A C9A 1.511(6) .
C11A N12A 1.488(5) .
C13A N12A 1.488(5) .
C14A N12A 1.478(6) .
C14A C15A 1.518(7) .
C15A N16A 1.474(7) .
C17A N16A 1.469(8) .
C18A C19A 1.424(9) .
C18A N16A 1.473(7) .
C18B C19A 1.365(13) .
C18B N16A 1.669(11) .
C19A N20A 1.463(6) .
C21A N20A 1.478(6) .
C22A N20A 1.478(5) .
C22A C23A 1.502(6) .
C23A C24A 1.392(5) .
C23A C32A 1.401(5) .
C24A O25A 1.340(4) .
C24A C26A 1.410(5) .
C26A C29A 1.367(5) .
C26A O27A 1.379(5) .
C28A O27A 1.436(4) .
C29A C30A 1.392(6) .
C30A C32A 1.379(6) .
C30A C31A 1.517(5) .
N1B O3B 1.223(5) .
N1B O1B 1.259(5) .
N1B O2B 1.263(5) .
C1C O1C 1.264(5) 2_567
C1C O3C 1.289(5) .
C1C O2C 1.302(4) 2_567
O1C C1C 1.264(5) 2_567
O2C C1C 1.302(4) 2_567
O2C Gd1 2.386(3) 2_567
C1M O1M 1.375(8) .
C2M O2M 1.457(7) .
