#------------------------------------------------------------------------------
#$Date: 2017-11-04 02:13:38 +0200 (Sat, 04 Nov 2017) $
#$Revision: 202561 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/66/4126675.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_4126675
loop_
_publ_author_name
'Qin, Lei'
'Zhou, Guojun'
'Yu, You-Zhu'
'Nojiri, Hiroyuki'
'Schröder, Christian'
'Winpenny, Richard E. P.'
'Zheng, Yan-Zhen'
_publ_section_title
;
 Topological Self-Assembly of Highly-Symmetric Lanthanide Clusters: A
 Magnetic Study of Exchange-Coupling "Fingerprints" in Giant
 Gadolinium(III) Cages.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b09996
_journal_year                    2017
_chemical_formula_sum            'C170 H102 Cl30 Gd20 N36 O101'
_chemical_formula_weight         8473.37
_chemical_name_common            Gd20
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   21.2461(11)
_cell_length_b                   21.2461(11)
_cell_length_c                   52.718(5)
_cell_measurement_reflns_used    9740
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.24
_cell_volume                     20609(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            54491
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.159
_exptl_absorpt_coefficient_mu    5.129
_exptl_absorpt_correction_T_max  0.540
_exptl_absorpt_correction_T_min  0.413
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.048
_exptl_crystal_description       Block
_exptl_crystal_F_000             11916
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         7.701
_refine_diff_density_min         -1.831
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8578
_refine_ls_number_restraints     309
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0750P)²+244.3931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1198
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7191
_reflns_number_total             8578
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b09996_si_002.cif
_cod_data_source_block           Gd20
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        20609(3)
_cod_database_code               4126675
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Gd1 Gd 0.88801(2) 0.18331(2) 0.03693(2) 0.01542(10) Uani 1 1 d . . .
Gd2 Gd 1.0000 0.0000 0.10966(2) 0.01940(14) Uani 1 3 d S T P
Gd3 Gd 0.83124(2) 0.10275(2) -0.03276(2) 0.01492(10) Uani 1 1 d . . .
Gd4 Gd 0.83399(2) -0.00052(2) 0.07433(2) 0.01654(10) Uani 1 1 d . . .
C1 C 0.9571(6) 0.2735(6) -0.1234(2) 0.049(2) Uani 1 1 d . U .
C2 C 0.9077(6) 0.2943(6) -0.1311(2) 0.061(2) Uani 1 1 d . U .
H2A H 0.9129 0.3200 -0.1465 0.073 Uiso 1 1 calc R U .
C3 C 0.8479(6) 0.2739(6) -0.1140(2) 0.055(2) Uani 1 1 d . U .
H3A H 0.8134 0.2890 -0.1171 0.065 Uiso 1 1 calc R U .
C4 C 0.8413(6) 0.2343(5) -0.0939(2) 0.0466(19) Uani 1 1 d . U .
H4A H 0.8008 0.2200 -0.0830 0.056 Uiso 1 1 calc R U .
C5 C 0.8921(5) 0.2123(5) -0.08802(17) 0.0374(16) Uani 1 1 d . U .
C6 C 0.7022(4) -0.0158(4) -0.07767(16) 0.0318(15) Uani 1 1 d . U .
C7 C 0.6972(6) 0.0324(5) -0.09504(18) 0.049(2) Uani 1 1 d . U .
H7A H 0.7244 0.0835 -0.0926 0.059 Uiso 1 1 calc R U .
C8 C 0.6521(6) 0.0029(6) -0.1155(2) 0.059(2) Uani 1 1 d . U .
H8A H 0.6463 0.0337 -0.1272 0.071 Uiso 1 1 calc R U .
C9 C 0.6142(6) -0.0728(6) -0.1194(2) 0.056(2) Uani 1 1 d . U .
H9A H 0.5841 -0.0940 -0.1338 0.067 Uiso 1 1 calc R U .
C10 C 0.6229(5) -0.1146(5) -0.10130(18) 0.0405(18) Uani 1 1 d . U .
C11 C 0.8090(3) 0.0090(3) 0.01025(12) 0.0157(12) Uani 1 1 d . U .
C12 C 0.9274(5) 0.3723(4) 0.02088(17) 0.0334(15) Uani 1 1 d . U .
C13 C 0.9217(6) 0.4155(5) 0.00286(19) 0.0444(18) Uani 1 1 d . U .
H13A H 0.9359 0.4648 0.0062 0.053 Uiso 1 1 calc R U .
C14 C 0.8939(6) 0.3838(5) -0.02081(19) 0.0454(19) Uani 1 1 d . U .
H14A H 0.8879 0.4112 -0.0339 0.054 Uiso 1 1 calc R U .
C15 C 0.8755(5) 0.3130(4) -0.02492(17) 0.0379(17) Uani 1 1 d . U .
H15A H 0.8589 0.2916 -0.0411 0.045 Uiso 1 1 calc R U .
C16 C 0.8812(4) 0.2725(4) -0.00516(15) 0.0272(14) Uani 1 1 d . U .
C17 C 0.7082(5) 0.1755(5) 0.04268(18) 0.0379(17) Uani 1 1 d . U .
C18 C 0.6394(5) 0.1363(6) 0.0502(2) 0.053(2) Uani 1 1 d . U .
H18A H 0.6055 0.1523 0.0472 0.063 Uiso 1 1 calc R U .
C19 C 0.6188(5) 0.0706(6) 0.0626(2) 0.057(2) Uani 1 1 d . U .
H19A H 0.5704 0.0415 0.0686 0.069 Uiso 1 1 calc R U .
C20 C 0.6689(5) 0.0483(5) 0.0660(2) 0.049(2) Uani 1 1 d . U .
H20A H 0.6550 0.0030 0.0739 0.058 Uiso 1 1 calc R U .
C21 C 0.7402(4) 0.0929(4) 0.05782(16) 0.0296(14) Uani 1 1 d . U .
C22 C 0.9840(3) 0.1077(3) 0.06346(12) 0.0162(13) Uani 1 1 d . . .
C23 C 0.8489(5) -0.0945(5) 0.12788(17) 0.0354(16) Uani 1 1 d . U .
C24 C 0.7786(5) -0.1450(6) 0.1347(2) 0.059(2) Uani 1 1 d . U .
H24A H 0.7383 -0.1470 0.1261 0.071 Uiso 1 1 calc R U .
C25 C 0.7677(6) -0.1940(7) 0.1547(2) 0.071(3) Uani 1 1 d . U .
H25A H 0.7199 -0.2293 0.1597 0.085 Uiso 1 1 calc R U .
C26 C 0.8274(6) -0.1901(6) 0.1669(2) 0.061(2) Uani 1 1 d . U .
H26A H 0.8219 -0.2213 0.1807 0.073 Uiso 1 1 calc R U .
C27 C 0.8933(5) -0.1400(5) 0.15835(19) 0.0436(18) Uani 1 1 d . U .
Cl1 Cl 1.03162(18) 0.29787(18) -0.14310(5) 0.0663(8) Uani 1 1 d . . .
Cl2 Cl 0.57870(14) -0.20819(12) -0.10502(5) 0.0514(6) Uani 1 1 d . . .
Cl3 Cl 0.96203(14) 0.40714(12) 0.05087(5) 0.0475(6) Uani 1 1 d . . .
Cl4 Cl 0.73645(13) 0.25783(14) 0.02728(6) 0.0551(7) Uani 1 1 d . . .
Cl5 Cl 0.96974(14) -0.13415(16) 0.17293(5) 0.0558(7) Uani 1 1 d . . .
N1 N 0.6658(3) -0.0883(3) -0.08086(12) 0.0244(13) Uani 1 1 d . . .
N2 N 0.9508(4) 0.2341(4) -0.10330(13) 0.0343(16) Uani 1 1 d . . .
N3 N 0.9080(3) 0.3020(3) 0.01774(12) 0.0242(13) Uani 1 1 d . . .
N4 N 0.7039(4) 0.1187(4) -0.02697(15) 0.0374(17) Uani 1 1 d . . .
N5 N 0.7588(3) 0.1559(3) 0.04543(12) 0.0255(13) Uani 1 1 d . . .
N6 N 0.9062(4) -0.0938(4) 0.13964(13) 0.0299(14) Uani 1 1 d . . .
O1 O 0.7396(3) 0.0057(3) -0.05647(9) 0.0209(10) Uani 1 1 d . . .
O2 O 0.8899(3) 0.1739(3) -0.06905(9) 0.0222(10) Uani 1 1 d . . .
O3 O 0.8610(3) 0.2029(2) -0.00656(9) 0.0204(10) Uani 1 1 d . . .
O4 O 0.7485(3) 0.1479(3) -0.04576(11) 0.0328(12) Uani 1 1 d . . .
O5 O 0.6530(4) 0.1297(4) -0.02450(16) 0.060(2) Uani 1 1 d . . .
O6 O 0.7150(3) 0.0788(3) -0.01205(11) 0.0285(12) Uani 1 1 d . . .
O7 O 0.7933(3) 0.0803(3) 0.06171(10) 0.0239(11) Uani 1 1 d . . .
O8 O 0.8438(3) 0.0794(2) 0.01188(9) 0.0211(10) Uani 1 1 d . . .
O9 O 0.8015(3) -0.0316(2) 0.02918(9) 0.0196(10) Uani 1 1 d . . .
O10 O 0.9300(2) 0.1112(3) 0.05529(10) 0.0225(10) Uani 1 1 d . . .
O11 O 1.0502(2) 0.1537(2) 0.05805(9) 0.0194(10) Uani 1 1 d . . .
O12 O 0.9661(3) 0.0522(3) 0.07814(10) 0.0247(11) Uani 1 1 d . . .
O13 O 0.7858(3) -0.0142(2) -0.01176(9) 0.0199(10) Uani 1 1 d . . .
O14 O 0.8667(3) -0.0448(3) 0.11042(9) 0.0258(11) Uani 1 1 d . . .
O15 O 0.8738(3) 0.0956(3) 0.10691(11) 0.0354(13) Uani 1 1 d . . .
H15D H 0.8366 0.0803 0.1164 0.043 Uiso 1 1 d R U .
H15E H 0.8824 0.1357 0.1003 0.043 Uiso 1 1 d R U .
O1W O 0.6667 0.3333 0.8333 0.0047(17) Uiso 1 6 d S . P
O2W O 0.0000 0.0000 0.748(3) 1.0(2) Uiso 1 3 d S . P
O1S O 0.6667 0.3333 0.9691(9) 0.41(4) Uiso 1 3 d DS . P
O2S O 0.656(6) 0.211(5) 0.8543(17) 0.76(4) Uiso 1 1 d D U .
C2S C 0.613(7) 0.142(5) 0.867(3) 0.76(4) Uiso 1 1 d D U .
C1S C 0.6667 0.3333 0.9414(9) 0.150(15) Uiso 1 3 d DS . P
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'
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'
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
O8 Gd1 O10 73.62(17) . .
O8 Gd1 O13 74.25(17) . 11_665
O10 Gd1 O13 74.50(17) . 11_665
O8 Gd1 O3 67.22(16) . .
O10 Gd1 O3 134.34(16) . .
O13 Gd1 O3 73.08(16) 11_665 .
O8 Gd1 O1 134.54(16) . 11_665
O10 Gd1 O1 73.12(16) . 11_665
O13 Gd1 O1 67.63(16) 11_665 11_665
O3 Gd1 O1 120.86(16) . 11_665
O8 Gd1 O7 72.40(17) . .
O10 Gd1 O7 67.02(16) . .
O13 Gd1 O7 134.50(16) 11_665 .
O3 Gd1 O7 119.20(16) . .
O1 Gd1 O7 119.91(17) 11_665 .
O8 Gd1 N5 90.31(19) . .
O10 Gd1 N5 119.94(18) . .
O13 Gd1 N5 155.46(19) 11_665 .
O3 Gd1 N5 83.46(19) . .
O1 Gd1 N5 133.37(18) 11_665 .
O7 Gd1 N5 53.01(18) . .
O8 Gd1 N3 120.11(18) . .
O10 Gd1 N3 152.26(18) . .
O13 Gd1 N3 85.89(18) 11_665 .
O3 Gd1 N3 52.94(18) . .
O1 Gd1 N3 81.42(18) 11_665 .
O7 Gd1 N3 138.02(17) . .
N5 Gd1 N3 85.63(19) . .
O8 Gd1 N1 151.14(18) . 11_665
O10 Gd1 N1 85.77(19) . 11_665
O13 Gd1 N1 119.96(18) 11_665 11_665
O3 Gd1 N1 138.70(17) . 11_665
O1 Gd1 N1 52.37(17) 11_665 11_665
O7 Gd1 N1 81.12(18) . 11_665
N5 Gd1 N1 82.6(2) . 11_665
N3 Gd1 N1 87.3(2) . 11_665
O8 Gd1 C21 78.5(2) . .
O10 Gd1 C21 92.82(18) . .
O13 Gd1 C21 152.3(2) 11_665 .
O3 Gd1 C21 101.3(2) . .
O1 Gd1 C21 132.9(2) 11_665 .
O7 Gd1 C21 25.80(18) . .
N5 Gd1 C21 27.31(19) . .
N3 Gd1 C21 112.9(2) . .
N1 Gd1 C21 82.6(2) 11_665 .
O8 Gd1 C16 93.22(19) . .
O10 Gd1 C16 152.37(19) . .
O13 Gd1 C16 78.59(19) 11_665 .
O3 Gd1 C16 26.01(18) . .
O1 Gd1 C16 102.34(19) 11_665 .
O7 Gd1 C16 132.90(19) . .
N5 Gd1 C16 83.5(2) . .
N3 Gd1 C16 26.9(2) . .
N1 Gd1 C16 113.5(2) 11_665 .
C21 Gd1 C16 108.6(2) . .
O8 Gd1 C6 152.1(2) . 11_665
O10 Gd1 C6 79.1(2) . 11_665
O13 Gd1 C6 93.30(19) 11_665 11_665
O3 Gd1 C6 133.7(2) . 11_665
O1 Gd1 C6 25.67(19) 11_665 11_665
O7 Gd1 C6 102.1(2) . 11_665
N5 Gd1 C6 108.4(2) . 11_665
N3 Gd1 C6 82.7(2) . 11_665
N1 Gd1 C6 26.7(2) 11_665 11_665
C21 Gd1 C6 108.7(2) . 11_665
C16 Gd1 C6 108.9(2) . 11_665
O12 Gd2 O12 73.8(2) . 2_645
O12 Gd2 O12 73.8(2) . 3_765
O12 Gd2 O12 73.7(2) 2_645 3_765
O12 Gd2 O14 68.12(17) . .
O12 Gd2 O14 72.82(17) 2_645 .
O12 Gd2 O14 134.67(17) 3_765 .
O12 Gd2 O14 72.82(17) . 3_765
O12 Gd2 O14 134.67(17) 2_645 3_765
O12 Gd2 O14 68.12(17) 3_765 3_765
O14 Gd2 O14 119.973(7) . 3_765
O12 Gd2 O14 134.67(17) . 2_645
O12 Gd2 O14 68.12(17) 2_645 2_645
O12 Gd2 O14 72.82(17) 3_765 2_645
O14 Gd2 O14 119.975(7) . 2_645
O14 Gd2 O14 119.974(7) 3_765 2_645
O12 Gd2 N6 120.98(19) . .
O12 Gd2 N6 87.0(2) 2_645 .
O12 Gd2 N6 151.80(19) 3_765 .
O14 Gd2 N6 52.88(19) . .
O14 Gd2 N6 136.84(19) 3_765 .
O14 Gd2 N6 81.02(19) 2_645 .
O12 Gd2 N6 87.0(2) . 3_765
O12 Gd2 N6 151.81(19) 2_645 3_765
O12 Gd2 N6 120.98(19) 3_765 3_765
O14 Gd2 N6 81.02(19) . 3_765
O14 Gd2 N6 52.88(19) 3_765 3_765
O14 Gd2 N6 136.84(19) 2_645 3_765
N6 Gd2 N6 85.4(2) . 3_765
O12 Gd2 N6 151.81(19) . 2_645
O12 Gd2 N6 120.98(19) 2_645 2_645
O12 Gd2 N6 87.0(2) 3_765 2_645
O14 Gd2 N6 136.84(19) . 2_645
O14 Gd2 N6 81.02(19) 3_765 2_645
O14 Gd2 N6 52.88(19) 2_645 2_645
N6 Gd2 N6 85.4(2) . 2_645
N6 Gd2 N6 85.4(2) 3_765 2_645
O12 Gd2 C23 150.0(2) . 2_645
O12 Gd2 C23 93.8(2) 2_645 2_645
O12 Gd2 C23 76.6(2) 3_765 2_645
O14 Gd2 C23 135.1(2) . 2_645
O14 Gd2 C23 100.2(2) 3_765 2_645
O14 Gd2 C23 25.83(19) 2_645 2_645
N6 Gd2 C23 84.5(2) . 2_645
N6 Gd2 C23 112.4(2) 3_765 2_645
N6 Gd2 C23 27.2(2) 2_645 2_645
O12 Gd2 C23 93.8(2) . .
O12 Gd2 C23 76.6(2) 2_645 .
O12 Gd2 C23 150.0(2) 3_765 .
O14 Gd2 C23 25.83(19) . .
O14 Gd2 C23 135.1(2) 3_765 .
O14 Gd2 C23 100.2(2) 2_645 .
N6 Gd2 C23 27.2(2) . .
N6 Gd2 C23 84.5(2) 3_765 .
N6 Gd2 C23 112.4(2) 2_645 .
C23 Gd2 C23 110.06(17) 2_645 .
O12 Gd2 C23 76.6(2) . 3_765
O12 Gd2 C23 150.0(2) 2_645 3_765
O12 Gd2 C23 93.8(2) 3_765 3_765
O14 Gd2 C23 100.2(2) . 3_765
O14 Gd2 C23 25.83(19) 3_765 3_765
O14 Gd2 C23 135.1(2) 2_645 3_765
N6 Gd2 C23 112.4(2) . 3_765
N6 Gd2 C23 27.2(2) 3_765 3_765
N6 Gd2 C23 84.5(2) 2_645 3_765
C23 Gd2 C23 110.06(17) 2_645 3_765
C23 Gd2 C23 110.06(17) . 3_765
O3 Gd3 O1 146.52(17) . .
O3 Gd3 O2 94.59(17) . .
O1 Gd3 O2 94.05(17) . .
O3 Gd3 O13 116.60(16) . .
O1 Gd3 O13 67.49(16) . .
O2 Gd3 O13 146.24(17) . .
O3 Gd3 O8 67.04(16) . .
O1 Gd3 O8 117.23(16) . .
O2 Gd3 O8 146.07(16) . .
O13 Gd3 O8 51.97(15) . .
O3 Gd3 O4 74.53(18) . .
O1 Gd3 O4 75.97(18) . .
O2 Gd3 O4 77.26(17) . .
O13 Gd3 O4 121.55(17) . .
O8 Gd3 O4 120.92(18) . .
O3 Gd3 O6 73.65(17) . .
O1 Gd3 O6 75.84(17) . .
O2 Gd3 O6 129.16(17) . .
O13 Gd3 O6 75.37(17) . .
O8 Gd3 O6 74.73(17) . .
O4 Gd3 O6 51.90(18) . .
O3 Gd3 O9 75.63(16) . 11_665
O1 Gd3 O9 137.16(16) . 11_665
O2 Gd3 O9 67.65(16) . 11_665
O13 Gd3 O9 106.15(16) . 11_665
O8 Gd3 O9 79.89(16) . 11_665
O4 Gd3 O9 131.20(17) . 11_665
O6 Gd3 O9 145.86(16) . 11_665
O3 Gd3 O11 138.35(16) . 12_545
O1 Gd3 O11 74.52(16) . 12_545
O2 Gd3 O11 68.20(16) . 12_545
O13 Gd3 O11 79.41(15) . 12_545
O8 Gd3 O11 106.01(16) . 12_545
O4 Gd3 O11 132.09(17) . 12_545
O6 Gd3 O11 146.65(16) . 12_545
O9 Gd3 O11 62.81(15) 11_665 12_545
O3 Gd3 C11 92.28(17) . .
O1 Gd3 C11 91.97(17) . .
O2 Gd3 C11 157.45(17) . .
O13 Gd3 C11 25.54(17) . .
O8 Gd3 C11 26.43(17) . .
O4 Gd3 C11 125.29(18) . .
O6 Gd3 C11 73.39(18) . .
O9 Gd3 C11 93.46(17) 11_665 .
O11 Gd3 C11 92.65(16) 12_545 .
O3 Gd3 N4 71.11(19) . .
O1 Gd3 N4 75.42(19) . .
O2 Gd3 N4 103.55(19) . .
O13 Gd3 N4 98.84(19) . .
O8 Gd3 N4 97.19(19) . .
O4 Gd3 N4 26.3(2) . .
O6 Gd3 N4 25.6(2) . .
O9 Gd3 N4 144.80(18) 11_665 .
O11 Gd3 N4 148.03(18) 12_545 .
C11 Gd3 N4 99.0(2) . .
O3 Gd3 Gd4 103.94(12) . 11_665
O1 Gd3 Gd4 102.71(12) . 11_665
O2 Gd3 Gd4 37.99(11) . 11_665
O13 Gd3 Gd4 116.19(11) . 11_665
O8 Gd3 Gd4 116.38(11) . 11_665
O4 Gd3 Gd4 115.25(13) . 11_665
O6 Gd3 Gd4 167.15(13) . 11_665
O9 Gd3 Gd4 39.72(11) 11_665 11_665
O11 Gd3 Gd4 39.95(10) 12_545 11_665
C11 Gd3 Gd4 119.46(12) . 11_665
N4 Gd3 Gd4 141.53(16) . 11_665
O7 Gd4 O14 142.80(18) . .
O7 Gd4 O2 94.98(17) . 12_545
O14 Gd4 O2 94.48(17) . 12_545
O7 Gd4 O10 67.06(16) . .
O14 Gd4 O10 116.53(17) . .
O2 Gd4 O10 147.30(17) 12_545 .
O7 Gd4 O12 116.07(16) . .
O14 Gd4 O12 67.74(17) . .
O2 Gd4 O12 147.13(16) 12_545 .
O10 Gd4 O12 51.76(16) . .
O7 Gd4 O15 72.20(18) . .
O14 Gd4 O15 73.98(19) . .
O2 Gd4 O15 129.20(18) 12_545 .
O10 Gd4 O15 73.04(19) . .
O12 Gd4 O15 74.07(19) . .
O7 Gd4 O9 76.64(17) . .
O14 Gd4 O9 139.71(17) . .
O2 Gd4 O9 67.59(16) 12_545 .
O10 Gd4 O9 81.36(16) . .
O12 Gd4 O9 107.66(17) . .
O15 Gd4 O9 145.42(17) . .
O7 Gd4 O11 141.11(17) . 2_645
O14 Gd4 O11 75.35(17) . 2_645
O2 Gd4 O11 68.29(15) 12_545 2_645
O10 Gd4 O11 108.01(16) . 2_645
O12 Gd4 O11 80.23(16) . 2_645
O15 Gd4 O11 145.61(17) . 2_645
O9 Gd4 O11 64.58(15) . 2_645
O7 Gd4 N2 80.37(19) . 12_545
O14 Gd4 N2 77.79(19) . 12_545
O2 Gd4 N2 51.4(2) 12_545 12_545
O10 Gd4 N2 141.40(19) . 12_545
O12 Gd4 N2 140.2(2) . 12_545
O15 Gd4 N2 77.8(2) . 12_545
O9 Gd4 N2 111.5(2) . 12_545
O11 Gd4 N2 110.35(19) 2_645 12_545
O7 Gd4 C22 91.38(17) . .
O14 Gd4 C22 92.80(18) . .
O2 Gd4 C22 158.45(17) 12_545 .
O10 Gd4 C22 25.45(17) . .
O12 Gd4 C22 26.33(17) . .
O15 Gd4 C22 72.34(19) . .
O9 Gd4 C22 94.06(17) . .
O11 Gd4 C22 94.11(16) 2_645 .
N2 Gd4 C22 150.1(2) 12_545 .
O7 Gd4 C5 87.9(2) . 12_545
O14 Gd4 C5 86.0(2) . 12_545
O2 Gd4 C5 24.5(2) 12_545 12_545
O10 Gd4 C5 154.5(2) . 12_545
O12 Gd4 C5 153.2(2) . 12_545
O15 Gd4 C5 104.7(2) . 12_545
O9 Gd4 C5 88.6(2) . 12_545
O11 Gd4 C5 88.2(2) 2_645 12_545
N2 Gd4 C5 26.9(2) 12_545 12_545
C22 Gd4 C5 177.0(2) . 12_545
O7 Gd4 Gd3 105.13(13) . 12_545
O14 Gd4 Gd3 103.88(13) . 12_545
O2 Gd4 Gd3 36.75(11) 12_545 12_545
O10 Gd4 Gd3 119.19(12) . 12_545
O12 Gd4 Gd3 118.43(12) . 12_545
O15 Gd4 Gd3 165.95(15) . 12_545
O9 Gd4 Gd3 40.85(10) . 12_545
O11 Gd4 Gd3 41.26(10) 2_645 12_545
N2 Gd4 Gd3 88.16(16) 12_545 12_545
C22 Gd4 Gd3 121.70(13) . 12_545
C5 Gd4 Gd3 61.27(17) 12_545 12_545
N2 C1 C2 125.9(10) . .
N2 C1 Cl1 117.2(7) . .
C2 C1 Cl1 116.9(8) . .
C1 C2 C3 114.5(9) . .
C4 C3 C2 119.6(10) . .
C3 C4 C5 122.4(10) . .
O2 C5 N2 114.6(7) . .
O2 C5 C4 126.6(8) . .
N2 C5 C4 118.7(8) . .
O2 C5 Gd4 52.4(4) . 11_665
N2 C5 Gd4 62.3(4) . 11_665
C4 C5 Gd4 178.9(7) . 11_665
O1 C6 N1 113.9(6) . .
O1 C6 C7 123.3(7) . .
N1 C6 C7 122.7(7) . .
O1 C6 Gd1 53.9(4) . 12_545
N1 C6 Gd1 60.1(4) . 12_545
C7 C6 Gd1 173.7(7) . 12_545
C8 C7 C6 117.8(9) . .
C7 C8 C9 120.4(9) . .
C10 C9 C8 116.9(8) . .
N1 C10 C9 124.8(8) . .
N1 C10 Cl2 115.8(6) . .
C9 C10 Cl2 119.4(7) . .
O13 C11 O9 124.2(6) . .
O13 C11 O8 113.5(6) . .
O9 C11 O8 122.3(6) . .
O13 C11 Gd3 56.4(3) . .
O9 C11 Gd3 178.0(5) . .
O8 C11 Gd3 57.1(3) . .
N3 C12 C13 125.4(8) . .
N3 C12 Cl3 114.4(6) . .
C13 C12 Cl3 120.3(6) . .
C12 C13 C14 116.9(8) . .
C15 C14 C13 119.3(8) . .
C14 C15 C16 119.6(8) . .
O3 C16 N3 113.3(6) . .
O3 C16 C15 124.7(7) . .
N3 C16 C15 122.0(7) . .
O3 C16 Gd1 54.5(4) . .
N3 C16 Gd1 58.9(4) . .
C15 C16 Gd1 178.1(6) . .
C18 C17 N5 125.1(8) . .
C18 C17 Cl4 119.0(6) . .
N5 C17 Cl4 115.9(6) . .
C17 C18 C19 117.4(8) . .
C20 C19 C18 119.6(9) . .
C19 C20 C21 119.4(8) . .
O7 C21 N5 115.0(6) . .
O7 C21 C20 124.9(7) . .
N5 C21 C20 120.0(7) . .
O7 C21 Gd1 56.1(4) . .
N5 C21 Gd1 59.3(4) . .
C20 C21 Gd1 176.1(7) . .
O10 C22 O11 124.3(6) . .
O10 C22 O12 113.2(6) . .
O11 C22 O12 122.5(6) . .
O10 C22 Gd4 56.2(3) . .
O11 C22 Gd4 177.8(5) . .
O12 C22 Gd4 57.1(3) . .
O14 C23 N6 114.6(7) . .
O14 C23 C24 125.1(8) . .
N6 C23 C24 120.2(8) . .
O14 C23 Gd2 56.4(4) . .
N6 C23 Gd2 58.7(4) . .
C24 C23 Gd2 173.1(8) . .
C23 C24 C25 118.7(10) . .
C26 C25 C24 119.6(10) . .
C27 C26 C25 116.7(9) . .
N6 C27 C26 126.0(9) . .
N6 C27 Cl5 115.9(7) . .
C26 C27 Cl5 118.1(7) . .
C10 N1 C6 117.4(7) . .
C10 N1 Gd1 148.6(5) . 12_545
C6 N1 Gd1 93.1(4) . 12_545
C1 N2 C5 118.7(8) . .
C1 N2 Gd4 150.5(7) . 11_665
C5 N2 Gd4 90.9(5) . 11_665
C12 N3 C16 116.7(7) . .
C12 N3 Gd1 148.9(5) . .
C16 N3 Gd1 94.2(4) . .
O5 N4 O6 122.8(8) . .
O5 N4 O4 119.7(8) . .
O6 N4 O4 117.5(6) . .
O5 N4 Gd3 176.3(6) . .
O6 N4 Gd3 59.4(3) . .
O4 N4 Gd3 58.4(3) . .
C17 N5 C21 118.3(6) . .
C17 N5 Gd1 148.2(5) . .
C21 N5 Gd1 93.4(4) . .
C27 N6 C23 118.7(7) . .
C27 N6 Gd2 146.9(6) . .
C23 N6 Gd2 94.1(5) . .
C6 O1 Gd3 147.6(5) . .
C6 O1 Gd1 100.4(4) . 12_545
Gd3 O1 Gd1 111.37(18) . 12_545
C5 O2 Gd3 151.6(5) . .
C5 O2 Gd4 103.1(5) . 11_665
Gd3 O2 Gd4 105.25(17) . 11_665
C16 O3 Gd3 147.1(5) . .
C16 O3 Gd1 99.5(4) . .
Gd3 O3 Gd1 112.15(18) . .
N4 O4 Gd3 95.3(4) . .
N4 O6 Gd3 95.0(4) . .
C21 O7 Gd4 149.5(5) . .
C21 O7 Gd1 98.1(4) . .
Gd4 O7 Gd1 111.02(18) . .
C11 O8 Gd1 148.9(4) . .
C11 O8 Gd3 96.5(4) . .
Gd1 O8 Gd3 112.72(18) . .
C11 O9 Gd4 130.4(4) . .
C11 O9 Gd3 129.4(4) . 12_545
Gd4 O9 Gd3 99.43(16) . 12_545
C22 O10 Gd1 146.8(4) . .
C22 O10 Gd4 98.3(4) . .
Gd1 O10 Gd4 113.64(18) . .
C22 O11 Gd4 130.8(4) . 3_765
C22 O11 Gd3 129.8(4) . 11_665
Gd4 O11 Gd3 98.80(15) 3_765 11_665
C22 O12 Gd2 147.9(4) . .
C22 O12 Gd4 96.6(4) . .
Gd2 O12 Gd4 113.59(19) . .
C11 O13 Gd1 147.2(4) . 12_545
C11 O13 Gd3 98.1(4) . .
Gd1 O13 Gd3 112.88(18) 12_545 .
C23 O14 Gd4 149.4(5) . .
C23 O14 Gd2 97.7(4) . .
Gd4 O14 Gd2 109.69(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O8 2.329(5) .
Gd1 O10 2.334(5) .
Gd1 O13 2.337(5) 11_665
Gd1 O3 2.449(5) .
Gd1 O1 2.452(5) 11_665
Gd1 O7 2.477(5) .
Gd1 N5 2.545(6) .
Gd1 N3 2.547(6) .
Gd1 N1 2.592(6) 11_665
Gd1 C21 2.955(8) .
Gd1 C16 2.968(8) .
Gd1 C6 2.984(8) 11_665
Gd2 O12 2.304(5) .
Gd2 O12 2.305(5) 2_645
Gd2 O12 2.305(5) 3_765
Gd2 O14 2.496(5) .
Gd2 O14 2.496(5) 3_765
Gd2 O14 2.496(5) 2_645
Gd2 N6 2.544(7) .
Gd2 N6 2.544(7) 3_765
Gd2 N6 2.544(7) 2_645
Gd2 C23 2.968(8) 2_645
Gd2 C23 2.968(8) .
Gd2 C23 2.969(8) 3_765
Gd3 O3 2.343(5) .
Gd3 O1 2.364(5) .
Gd3 O2 2.369(5) .
Gd3 O13 2.436(5) .
Gd3 O8 2.447(5) .
Gd3 O4 2.484(5) .
Gd3 O6 2.509(5) .
Gd3 O9 2.533(4) 11_665
Gd3 O11 2.549(5) 12_545
Gd3 C11 2.896(6) .
Gd3 N4 2.905(6) .
Gd3 Gd4 3.8198(5) 11_665
Gd4 O7 2.372(5) .
Gd4 O14 2.376(5) .
Gd4 O2 2.437(5) 12_545
Gd4 O10 2.441(5) .
Gd4 O12 2.455(5) .
Gd4 O15 2.472(5) .
Gd4 O9 2.474(5) .
Gd4 O11 2.482(5) 2_645
Gd4 N2 2.652(7) 12_545
Gd4 C22 2.906(6) .
Gd4 C5 2.996(9) 12_545
Gd4 Gd3 3.8199(5) 12_545
C1 N2 1.317(11) .
C1 C2 1.387(15) .
C1 Cl1 1.741(11) .
C2 C3 1.437(16) .
C3 C4 1.314(14) .
C4 C5 1.410(12) .
C5 O2 1.277(10) .
C5 N2 1.356(12) .
C5 Gd4 2.997(9) 11_665
C6 O1 1.314(9) .
C6 N1 1.344(10) .
C6 C7 1.416(12) .
C6 Gd1 2.984(8) 12_545
C7 C8 1.372(13) .
C8 C9 1.408(15) .
C9 C10 1.379(13) .
C10 N1 1.340(10) .
C10 Cl2 1.734(9) .
C11 O13 1.261(8) .
C11 O9 1.276(8) .
C11 O8 1.297(8) .
C12 N3 1.346(9) .
C12 C13 1.369(12) .
C12 Cl3 1.745(9) .
C13 C14 1.401(14) .
C14 C15 1.369(12) .
C15 C16 1.394(11) .
C16 O3 1.320(8) .
C16 N3 1.348(10) .
C17 C18 1.331(13) .
C17 N5 1.340(9) .
C17 Cl4 1.741(8) .
C18 C19 1.400(14) .
C19 C20 1.376(13) .
C20 C21 1.394(12) .
C21 O7 1.299(8) .
C21 N5 1.358(10) .
C22 O10 1.262(8) .
C22 O11 1.281(8) .
C22 O12 1.298(8) .
C23 O14 1.305(9) .
C23 N6 1.361(11) .
C23 C24 1.382(13) .
C24 C25 1.417(14) .
C25 C26 1.387(16) .
C26 C27 1.346(13) .
C27 N6 1.319(11) .
C27 Cl5 1.744(9) .
N1 Gd1 2.592(6) 12_545
N2 Gd4 2.652(7) 11_665
N4 O5 1.223(9) .
N4 O6 1.261(9) .
N4 O4 1.294(9) .
O1 Gd1 2.452(5) 12_545
O2 Gd4 2.437(5) 11_665
O9 Gd3 2.533(4) 12_545
O11 Gd4 2.482(5) 3_765
O11 Gd3 2.549(5) 11_665
O13 Gd1 2.337(5) 12_545
O1S C1S 1.457(10) .
O2S C2S 1.46(2) .
