#------------------------------------------------------------------------------
#$Date: 2017-06-02 04:13:13 +0300 (Fri, 02 Jun 2017) $
#$Revision: 197136 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/83/7228355.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_7228355
loop_
_publ_author_name
'liu, feng'
'huang, hong'
'gao, wei'
'Zhang, Xiumei'
'liu, jie ping'
_publ_section_title
;
 3D Ln-MOFs containing pentanuclear clusters exhibiting magnetic
 refrigeration and slow magnetic relaxation
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00698E
_journal_year                    2017
_chemical_formula_sum            'C37 H56.5 Gd5 N14.5 O30'
_chemical_formula_weight         1970.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-04-10 deposited with the CCDC.
2017-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.208(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.543(3)
_cell_length_b                   23.351(2)
_cell_length_c                   11.2607(13)
_cell_measurement_reflns_used    9680
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.89
_cell_volume                     5771.3(11)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            30253
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    5.768
_exptl_absorpt_correction_T_max  0.6554
_exptl_absorpt_correction_T_min  0.5962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3760
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         1.923
_refine_diff_density_min         -1.839
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         5229
_refine_ls_number_restraints     2131
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0523
_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)+(0.0204P)²+376.6122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                4848
_reflns_number_total             5229
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00698e2.cif
_cod_data_source_block           s
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'C37 H56.50 Gd5 N14.50 O30'
_cod_database_code               7228355
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Gd1 Gd 0.24567(2) 0.362602(18) 0.48508(4) 0.02245(13) Uani 1 1 d U . .
Gd2 Gd 0.20922(3) 0.5000 0.62880(6) 0.02220(16) Uani 1 2 d SU . .
Gd3 Gd 0.18234(3) 0.5000 0.26596(6) 0.02935(18) Uani 1 2 d SU . .
Gd4 Gd 0.34279(3) 0.5000 0.50639(8) 0.03003(19) Uani 1 2 d SU . .
N1 N 0.1723(5) 0.1502(4) 1.0255(10) 0.046(2) Uani 1 1 d U . .
N2 N 0.1788(5) 0.0958(4) 0.9926(11) 0.050(2) Uani 1 1 d U . .
N3 N 0.1816(6) 0.0936(4) 0.8797(11) 0.058(2) Uani 1 1 d U . .
N4 N 0.1795(6) 0.1482(4) 0.8340(10) 0.058(2) Uani 1 1 d U . .
N5 N 0.4549(4) 0.1492(4) 0.5082(11) 0.046(2) Uani 1 1 d U . .
N6 N 0.4731(4) 0.0953(4) 0.5063(13) 0.057(3) Uani 1 1 d U . .
N7 N -0.0203(5) 0.5182(5) 0.1702(18) 0.043(4) Uani 0.50 1 d PDU . .
N8 N 0.4832(8) 0.5000 0.9189(16) 0.048(4) Uani 0.50 2 d SPDU . 1
O1 O 0.2048(4) 0.3398(3) 0.6431(7) 0.0393(15) Uani 1 1 d U . .
O2 O 0.1851(4) 0.4201(3) 0.7244(7) 0.0387(15) Uani 1 1 d U . .
O3 O 0.2044(7) 0.3383(6) 1.2640(13) 0.033(2) Uani 0.50 1 d PU . 1
O3' O 0.0983(8) 0.3393(8) 1.1560(16) 0.052(4) Uani 0.50 1 d PU A 2
O4 O 0.1566(4) 0.4150(3) 1.1422(7) 0.0407(16) Uani 1 1 d U . .
O5 O 0.3464(3) 0.3374(3) 0.4923(8) 0.0350(14) Uani 1 1 d U . .
O6 O 0.3987(3) 0.4178(3) 0.5116(9) 0.0435(16) Uani 1 1 d U B .
O7 O 0.1765(3) 0.4403(3) 0.4392(6) 0.0211(12) Uani 1 1 d U . .
H7A H 0.1348 0.4266 0.4202 0.025 Uiso 1 1 calc R B .
O8 O 0.2911(3) 0.4409(2) 0.6148(6) 0.0215(12) Uani 1 1 d U . .
H8B H 0.3188 0.4287 0.6991 0.026 Uiso 1 1 calc R . .
O9 O 0.2690(3) 0.4386(3) 0.3625(6) 0.0253(12) Uani 1 1 d U . .
H9A H 0.2838 0.4229 0.2983 0.030 Uiso 1 1 calc R . .
O10 O 0.1405(4) 0.3190(3) 0.4003(8) 0.0465(19) Uani 1 1 d U . .
O11 O 0.2438(8) 0.2528(7) 0.4553(13) 0.041(3) Uani 0.50 1 d PU . .
O12 O 0.3223(5) 0.3196(5) 0.7131(10) 0.079(3) Uani 1 1 d U . .
O13 O 0.2835(5) 0.5000 0.8433(10) 0.041(2) Uani 1 2 d SDU . .
H13A H 0.293(6) 0.5000 0.923(2) 0.061 Uiso 1 2 d SD . .
H13C H 0.316(4) 0.5000 0.826(13) 0.061 Uiso 1 2 d SD . .
O14 O 0.1001(4) 0.5000 0.5587(11) 0.034(2) Uani 1 2 d SDU . .
H14A H 0.099(6) 0.5000 0.633(5) 0.051 Uiso 1 2 d SD . .
H14B H 0.1369(19) 0.5000 0.563(12) 0.051 Uiso 1 2 d SD . .
O15 O 0.2315(5) 0.5000 0.1025(10) 0.038(2) Uani 1 2 d SU . .
O16 O 0.3718(6) 0.5000 0.3131(12) 0.046(3) Uani 1 2 d SU B .
O17 O 0.0768(4) 0.5000 0.2145(11) 0.047(2) Uani 1 2 d SDU . .
O18 O 0.4083(7) 0.5000 0.7338(19) 0.040(3) Uani 0.50 2 d SPDU B 1
O19 O 0.4271(10) 0.5000 0.680(2) 0.040(3) Uani 0.50 2 d SPU B 2
C1 C 0.1901(5) 0.3669(4) 0.7261(10) 0.0331(18) Uani 1 1 d U B .
C2 C 0.1817(11) 0.3651(9) 1.162(2) 0.033(3) Uani 0.50 1 d PU . 1
C2' C 0.1321(12) 0.3632(10) 1.108(2) 0.041(3) Uani 0.50 1 d PU A 2
C3 C 0.1767(5) 0.3334(4) 0.8237(10) 0.0329(17) Uani 1 1 d U . .
C4 C 0.1707(5) 0.3627(5) 0.9254(10) 0.0374(18) Uani 1 1 d U B .
H4A H 0.1690 0.4024 0.9238 0.045 Uiso 1 1 calc R . .
C5 C 0.1672(7) 0.3338(5) 1.0285(12) 0.048(2) Uani 1 1 d U . .
C6 C 0.1670(7) 0.2735(5) 1.0262(12) 0.051(2) Uani 1 1 d U B .
H6A H 0.1652 0.2534 1.0960 0.061 Uiso 1 1 calc R . .
C7 C 0.1696(6) 0.2437(4) 0.9232(11) 0.0394(18) Uani 1 1 d U . .
C8 C 0.1765(5) 0.2741(4) 0.8250(10) 0.0330(17) Uani 1 1 d U B .
H8A H 0.1812 0.2543 0.7574 0.040 Uiso 1 1 calc R . .
C9 C 0.1726(6) 0.1807(5) 0.9275(11) 0.042(2) Uani 1 1 d U B .
C10 C 0.3937(5) 0.3645(4) 0.5005(11) 0.0303(17) Uani 1 1 d U B .
C11 C 0.5000 0.3619(6) 0.5000 0.032(2) Uani 1 2 d SU . .
H11A H 0.5000 0.4017 0.5000 0.039 Uiso 1 2 calc SR . .
C12 C 0.4489(5) 0.3328(4) 0.4978(11) 0.0332(18) Uani 1 1 d U . .
C13 C 0.4483(5) 0.2735(4) 0.4947(11) 0.0331(19) Uani 1 1 d U B .
H13B H 0.4132 0.2535 0.4890 0.040 Uiso 1 1 calc R . .
C14 C 0.5000 0.2444(5) 0.5000 0.033(2) Uani 1 2 d SU . .
C15 C 0.5000 0.1813(6) 0.5000 0.035(3) Uani 1 2 d SU . .
C16 C 0.0246(5) 0.4823(5) 0.185(2) 0.042(4) Uani 0.50 1 d PDU . .
C17 C 0.0125(9) 0.4201(5) 0.192(3) 0.053(4) Uani 0.50 1 d PDU . .
C18 C -0.0840(5) 0.5000 0.1413(19) 0.054(4) Uani 1 2 d SDU . .
C19 C -0.0135(9) 0.5804(5) 0.155(3) 0.056(4) Uani 0.50 1 d PDU . .
C20 C 0.4631(7) 0.5000 0.7942(16) 0.035(4) Uani 0.50 2 d SPDU B 1
C21 C 0.5102(10) 0.5000 0.735(2) 0.042(6) Uani 0.50 2 d SPDU B 1
C22 C 0.4435(12) 0.5000 0.994(2) 0.041(5) Uani 0.50 2 d SPDU . 1
O3'' O 0.2386(7) 0.3094(7) 1.2993(15) 0.044(3) Uiso 0.50 1 d PU . .
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'
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 O7 70.2(2) . .
O8 Gd1 O3 139.1(3) . 1_554
O7 Gd1 O3 88.1(4) . 1_554
O8 Gd1 O1 85.7(2) . .
O7 Gd1 O1 84.4(2) . .
O3 Gd1 O1 127.3(4) 1_554 .
O8 Gd1 O3'' 145.5(4) . 1_554
O7 Gd1 O3'' 112.6(4) . 1_554
O3 Gd1 O3'' 24.6(5) 1_554 1_554
O1 Gd1 O3'' 128.5(4) . 1_554
O8 Gd1 O5 87.1(2) . .
O7 Gd1 O5 141.6(2) . .
O3 Gd1 O5 90.1(4) 1_554 .
O1 Gd1 O5 125.5(3) . .
O3'' Gd1 O5 70.0(4) 1_554 .
O8 Gd1 O9 68.8(2) . .
O7 Gd1 O9 66.1(2) . .
O3 Gd1 O9 70.8(3) 1_554 .
O1 Gd1 O9 145.9(2) . .
O3'' Gd1 O9 80.8(4) 1_554 .
O5 Gd1 O9 77.1(2) . .
O8 Gd1 O10 135.6(2) . .
O7 Gd1 O10 73.9(3) . .
O3 Gd1 O10 62.4(4) 1_554 .
O1 Gd1 O10 65.4(3) . .
O3'' Gd1 O10 73.2(4) 1_554 .
O5 Gd1 O10 137.0(3) . .
O9 Gd1 O10 118.1(2) . .
O8 Gd1 O11 146.9(4) . .
O7 Gd1 O11 139.0(4) . .
O3 Gd1 O11 69.4(4) 1_554 .
O1 Gd1 O11 83.2(4) . .
O3'' Gd1 O11 51.5(5) 1_554 .
O5 Gd1 O11 74.5(4) . .
O9 Gd1 O11 130.3(4) . .
O10 Gd1 O11 65.3(4) . .
O8 Gd1 O12 72.8(3) . .
O7 Gd1 O12 130.8(3) . .
O3 Gd1 O12 140.4(4) 1_554 .
O1 Gd1 O12 61.5(3) . .
O3'' Gd1 O12 116.4(5) 1_554 .
O5 Gd1 O12 64.8(3) . .
O9 Gd1 O12 126.4(3) . .
O10 Gd1 O12 115.5(3) . .
O11 Gd1 O12 74.5(4) . .
O8 Gd1 O11 128.9(3) . 7_556
O7 Gd1 O11 142.5(4) . 7_556
O3 Gd1 O11 89.4(4) 1_554 7_556
O1 Gd1 O11 67.9(4) . 7_556
O3'' Gd1 O11 71.2(5) 1_554 7_556
O5 Gd1 O11 75.8(4) . 7_556
O9 Gd1 O11 146.1(4) . 7_556
O10 Gd1 O11 71.8(4) . 7_556
O11 Gd1 O11 20.1(6) . 7_556
O12 Gd1 O11 56.3(4) . 7_556
O8 Gd1 Gd2 37.23(15) . .
O7 Gd1 Gd2 37.63(15) . .
O3 Gd1 Gd2 124.8(3) 1_554 .
O1 Gd1 Gd2 69.95(18) . .
O3'' Gd1 Gd2 148.4(4) 1_554 .
O5 Gd1 Gd2 123.88(17) . .
O9 Gd1 Gd2 76.09(14) . .
O10 Gd1 Gd2 99.1(2) . .
O11 Gd1 Gd2 153.0(4) . .
O12 Gd1 Gd2 94.8(2) . .
O11 Gd1 Gd2 136.7(3) 7_556 .
O2 Gd2 O2 106.7(4) 6_565 .
O2 Gd2 O14 74.9(3) 6_565 .
O2 Gd2 O14 74.9(3) . .
O2 Gd2 O13 75.3(3) 6_565 .
O2 Gd2 O13 75.3(3) . .
O14 Gd2 O13 129.1(4) . .
O2 Gd2 O8 84.6(2) 6_565 6_565
O2 Gd2 O8 145.2(3) . 6_565
O14 Gd2 O8 139.58(19) . 6_565
O13 Gd2 O8 76.1(3) . 6_565
O2 Gd2 O8 145.2(3) 6_565 .
O2 Gd2 O8 84.6(2) . .
O14 Gd2 O8 139.58(19) . .
O13 Gd2 O8 76.1(3) . .
O8 Gd2 O8 69.5(3) 6_565 .
O2 Gd2 O7 144.5(2) 6_565 .
O2 Gd2 O7 83.9(2) . .
O14 Gd2 O7 75.5(3) . .
O13 Gd2 O7 139.7(2) . .
O8 Gd2 O7 106.1(2) 6_565 .
O8 Gd2 O7 67.8(2) . .
O2 Gd2 O7 83.9(2) 6_565 6_565
O2 Gd2 O7 144.5(2) . 6_565
O14 Gd2 O7 75.5(3) . 6_565
O13 Gd2 O7 139.7(2) . 6_565
O8 Gd2 O7 67.8(2) 6_565 6_565
O8 Gd2 O7 106.1(2) . 6_565
O7 Gd2 O7 70.0(3) . 6_565
O2 Gd2 Gd1 176.41(19) 6_565 .
O2 Gd2 Gd1 69.70(19) . .
O14 Gd2 Gd1 103.77(14) . .
O13 Gd2 Gd1 103.35(15) . .
O8 Gd2 Gd1 98.34(14) 6_565 .
O8 Gd2 Gd1 35.84(14) . .
O7 Gd2 Gd1 36.47(14) . .
O7 Gd2 Gd1 99.07(14) 6_565 .
O2 Gd2 Gd1 69.70(19) 6_565 6_565
O2 Gd2 Gd1 176.41(19) . 6_565
O14 Gd2 Gd1 103.77(14) . 6_565
O13 Gd2 Gd1 103.35(15) . 6_565
O8 Gd2 Gd1 35.84(14) 6_565 6_565
O8 Gd2 Gd1 98.34(14) . 6_565
O7 Gd2 Gd1 99.07(14) . 6_565
O7 Gd2 Gd1 36.47(15) 6_565 6_565
Gd1 Gd2 Gd1 113.89(2) . 6_565
O2 Gd2 Gd4 122.2(2) 6_565 .
O2 Gd2 Gd4 122.2(2) . .
O14 Gd2 Gd4 142.7(3) . .
O13 Gd2 Gd4 88.2(3) . .
O8 Gd2 Gd4 37.55(14) 6_565 .
O8 Gd2 Gd4 37.55(14) . .
O7 Gd2 Gd4 74.13(14) . .
O7 Gd2 Gd4 74.13(14) 6_565 .
Gd1 Gd2 Gd4 60.876(11) . .
Gd1 Gd2 Gd4 60.876(11) 6_565 .
O2 Gd2 Gd3 120.71(18) 6_565 .
O2 Gd2 Gd3 120.71(18) . .
O14 Gd2 Gd3 84.7(3) . .
O13 Gd2 Gd3 146.3(3) . .
O8 Gd2 Gd3 76.32(15) 6_565 .
O8 Gd2 Gd3 76.32(15) . .
O7 Gd2 Gd3 36.89(14) . .
O7 Gd2 Gd3 36.88(14) 6_565 .
Gd1 Gd2 Gd3 62.196(12) . .
Gd1 Gd2 Gd3 62.196(12) 6_565 .
Gd4 Gd2 Gd3 58.063(19) . .
O2 Gd2 H14A 65.2(6) 6_565 .
O2 Gd2 H14A 65.2(6) . .
O14 Gd2 H14A 18.8(11) . .
O13 Gd2 H14A 110.3(12) . .
O8 Gd2 H14A 145.11(17) 6_565 .
O8 Gd2 H14A 145.11(18) . .
O7 Gd2 H14A 90.9(10) . .
O7 Gd2 H14A 90.9(10) 6_565 .
Gd1 Gd2 H14A 112.6(5) . .
Gd1 Gd2 H14A 112.6(5) 6_565 .
Gd4 Gd2 H14A 161.5(12) . .
Gd3 Gd2 H14A 103.5(12) . .
O2 Gd2 H14B 79(2) 6_565 .
O2 Gd2 H14B 79(2) . .
O14 Gd2 H14B 8(4) . .
O13 Gd2 H14B 137(4) . .
O8 Gd2 H14B 135(2) 6_565 .
O8 Gd2 H14B 135(2) . .
O7 Gd2 H14B 69(3) . .
O7 Gd2 H14B 69(3) 6_565 .
Gd1 Gd2 H14B 100(2) . .
Gd1 Gd2 H14B 100(2) 6_565 .
Gd4 Gd2 H14B 135(4) . .
Gd3 Gd2 H14B 77(4) . .
H14A Gd2 H14B 27(5) . .
O17 Gd3 O4 80.3(3) . 1_554
O17 Gd3 O4 80.3(3) . 6_564
O4 Gd3 O4 113.4(4) 1_554 6_564
O17 Gd3 O9 139.69(19) . 6_565
O4 Gd3 O9 139.3(2) 1_554 6_565
O4 Gd3 O9 76.2(3) 6_564 6_565
O17 Gd3 O9 139.69(19) . .
O4 Gd3 O9 76.2(3) 1_554 .
O4 Gd3 O9 139.3(2) 6_564 .
O9 Gd3 O9 73.2(3) 6_565 .
O17 Gd3 O7 80.6(3) . 6_565
O4 Gd3 O7 150.5(2) 1_554 6_565
O4 Gd3 O7 85.1(2) 6_564 6_565
O9 Gd3 O7 65.3(2) 6_565 6_565
O9 Gd3 O7 105.2(2) . 6_565
O17 Gd3 O7 80.6(3) . .
O4 Gd3 O7 85.1(2) 1_554 .
O4 Gd3 O7 150.5(2) 6_564 .
O9 Gd3 O7 105.2(2) 6_565 .
O9 Gd3 O7 65.3(2) . .
O7 Gd3 O7 69.7(3) 6_565 .
O17 Gd3 O15 123.4(4) . .
O4 Gd3 O15 69.9(2) 1_554 .
O4 Gd3 O15 69.9(2) 6_564 .
O9 Gd3 O15 77.9(3) 6_565 .
O9 Gd3 O15 77.9(3) . .
O7 Gd3 O15 139.61(19) 6_565 .
O7 Gd3 O15 139.61(19) . .
O17 Gd3 Gd4 151.3(3) . .
O4 Gd3 Gd4 113.5(2) 1_554 .
O4 Gd3 Gd4 113.5(2) 6_564 .
O9 Gd3 Gd4 37.85(15) 6_565 .
O9 Gd3 Gd4 37.85(15) . .
O7 Gd3 Gd4 75.95(15) 6_565 .
O7 Gd3 Gd4 75.95(15) . .
O15 Gd3 Gd4 85.3(3) . .
O17 Gd3 Gd2 90.8(3) . .
O4 Gd3 Gd2 121.65(18) 1_554 .
O4 Gd3 Gd2 121.65(18) 6_564 .
O9 Gd3 Gd2 74.77(15) 6_565 .
O9 Gd3 Gd2 74.77(15) . .
O7 Gd3 Gd2 36.69(14) 6_565 .
O7 Gd3 Gd2 36.69(14) . .
O15 Gd3 Gd2 145.8(3) . .
Gd4 Gd3 Gd2 60.46(2) . .
O17 Gd3 Gd1 106.19(17) . 6_565
O4 Gd3 Gd1 173.4(2) 1_554 6_565
O4 Gd3 Gd1 69.50(18) 6_564 6_565
O9 Gd3 Gd1 34.53(14) 6_565 6_565
O9 Gd3 Gd1 97.70(16) . 6_565
O7 Gd3 Gd1 33.25(14) 6_565 6_565
O7 Gd3 Gd1 94.67(14) . 6_565
O15 Gd3 Gd1 106.60(15) . 6_565
Gd4 Gd3 Gd1 60.188(13) . 6_565
Gd2 Gd3 Gd1 57.996(12) . 6_565
O17 Gd3 Gd1 106.19(17) . .
O4 Gd3 Gd1 69.50(18) 1_554 .
O4 Gd3 Gd1 173.4(2) 6_564 .
O9 Gd3 Gd1 97.70(15) 6_565 .
O9 Gd3 Gd1 34.53(14) . .
O7 Gd3 Gd1 94.67(14) 6_565 .
O7 Gd3 Gd1 33.25(14) . .
O15 Gd3 Gd1 106.60(15) . .
Gd4 Gd3 Gd1 60.188(13) . .
Gd2 Gd3 Gd1 57.996(12) . .
Gd1 Gd3 Gd1 106.94(2) 6_565 .
O19 Gd4 O6 70.1(4) . 6_565
O19 Gd4 O6 70.1(4) . .
O6 Gd4 O6 111.9(4) 6_565 .
O19 Gd4 O9 142.88(16) . .
O6 Gd4 O9 141.7(3) 6_565 .
O6 Gd4 O9 77.7(3) . .
O19 Gd4 O9 142.88(16) . 6_565
O6 Gd4 O9 77.7(3) 6_565 6_565
O6 Gd4 O9 141.7(3) . 6_565
O9 Gd4 O9 74.1(3) . 6_565
O19 Gd4 O8 90.4(5) . 6_565
O6 Gd4 O8 84.3(2) 6_565 6_565
O6 Gd4 O8 146.9(3) . 6_565
O9 Gd4 O8 107.9(2) . 6_565
O9 Gd4 O8 68.0(2) 6_565 6_565
O19 Gd4 O8 90.4(5) . .
O6 Gd4 O8 146.9(3) 6_565 .
O6 Gd4 O8 84.3(2) . .
O9 Gd4 O8 68.0(2) . .
O9 Gd4 O8 107.9(2) 6_565 .
O8 Gd4 O8 68.9(3) 6_565 .
O19 Gd4 O18 20.5(6) . .
O6 Gd4 O18 80.6(3) 6_565 .
O6 Gd4 O18 80.6(3) . .
O9 Gd4 O18 137.3(3) . .
O9 Gd4 O18 137.3(3) 6_565 .
O8 Gd4 O18 73.6(4) 6_565 .
O8 Gd4 O18 73.6(4) . .
O19 Gd4 O16 109.2(7) . .
O6 Gd4 O16 72.0(3) 6_565 .
O6 Gd4 O16 72.0(3) . .
O9 Gd4 O16 76.7(3) . .
O9 Gd4 O16 76.7(3) 6_565 .
O8 Gd4 O16 140.96(19) 6_565 .
O8 Gd4 O16 140.96(19) . .
O18 Gd4 O16 129.6(5) . .
O19 Gd4 Gd3 167.0(6) . .
O6 Gd4 Gd3 115.5(2) 6_565 .
O6 Gd4 Gd3 115.5(2) . .
O9 Gd4 Gd3 38.34(15) . .
O9 Gd4 Gd3 38.34(15) 6_565 .
O8 Gd4 Gd3 78.90(15) 6_565 .
O8 Gd4 Gd3 78.90(15) . .
O18 Gd4 Gd3 146.5(4) . .
O16 Gd4 Gd3 83.9(3) . .
O19 Gd4 Gd2 105.5(6) . .
O6 Gd4 Gd2 121.3(2) 6_565 .
O6 Gd4 Gd2 121.3(2) . .
O9 Gd4 Gd2 75.80(14) . .
O9 Gd4 Gd2 75.80(14) 6_565 .
O8 Gd4 Gd2 37.20(14) 6_565 .
O8 Gd4 Gd2 37.20(14) . .
O18 Gd4 Gd2 85.0(4) . .
O16 Gd4 Gd2 145.3(3) . .
Gd3 Gd4 Gd2 61.48(2) . .
O19 Gd4 Gd1 111.7(3) . .
O6 Gd4 Gd1 178.0(2) 6_565 .
O6 Gd4 Gd1 68.58(19) . .
O9 Gd4 Gd1 36.31(15) . .
O9 Gd4 Gd1 100.75(15) 6_565 .
O8 Gd4 Gd1 96.23(14) 6_565 .
O8 Gd4 Gd1 34.63(14) . .
O18 Gd4 Gd1 101.3(2) . .
O16 Gd4 Gd1 106.53(15) . .
Gd3 Gd4 Gd1 62.763(13) . .
Gd2 Gd4 Gd1 59.115(12) . .
C9 N1 N2 104.2(9) . .
N3 N2 N1 111.0(9) . .
N2 N3 N4 108.8(9) . .
C9 N4 N3 103.2(10) . .
C15 N5 N6 105.2(9) . .
N5 N6 N6 109.0(6) . 2_656
N7 N7 C16 89.3(11) 6_565 6_565
N7 N7 C16 50.2(6) 6_565 .
C16 N7 C16 39.1(13) 6_565 .
N7 N7 C19 169.4(13) 6_565 .
C16 N7 C19 83.1(15) 6_565 .
C16 N7 C19 121.8(11) . .
N7 N7 C18 73.3(4) 6_565 .
C16 N7 C18 162.2(16) 6_565 .
C16 N7 C18 123.4(8) . .
C19 N7 C18 113.7(9) . .
N7 N7 C17 153.5(7) 6_565 6_565
C16 N7 C17 64.6(11) 6_565 6_565
C16 N7 C17 103.5(10) . 6_565
C19 N7 C17 22.0(10) . 6_565
C18 N7 C17 133.1(9) . 6_565
C20 N8 C22 124.0(14) . .
C20 N8 C22 122.2(17) . 5_667
C22 N8 C22 113.9(16) . 5_667
C20 N8 N8 174.0(19) . 5_667
C22 N8 N8 62.1(17) . 5_667
C22 N8 N8 51.8(10) 5_667 5_667
C1 O1 Gd1 136.8(6) . .
C1 O2 Gd2 140.2(7) . .
O3'' O3 C2 135.4(19) . .
O3'' O3 Gd1 77.5(12) . 1_556
C2 O3 Gd1 135.9(13) . 1_556
C2 O4 C2' 49.7(14) . .
C2 O4 Gd3 130.5(11) . 1_556
C2' O4 Gd3 156.6(11) . 1_556
C10 O5 Gd1 135.5(6) . .
C10 O6 Gd4 142.1(7) . .
Gd1 O7 Gd2 105.9(2) . .
Gd1 O7 Gd3 112.3(2) . .
Gd2 O7 Gd3 106.4(2) . .
Gd1 O7 H7A 110.7 . .
Gd2 O7 H7A 110.7 . .
Gd3 O7 H7A 110.7 . .
Gd1 O8 Gd2 106.9(2) . .
Gd1 O8 Gd4 109.1(2) . .
Gd2 O8 Gd4 105.3(2) . .
Gd1 O8 H8B 111.8 . .
Gd2 O8 H8B 111.8 . .
Gd4 O8 H8B 111.8 . .
Gd4 O9 Gd3 103.8(2) . .
Gd4 O9 Gd1 108.2(3) . .
Gd3 O9 Gd1 111.3(2) . .
Gd4 O9 H9A 111.1 . .
Gd3 O9 H9A 111.1 . .
Gd1 O9 H9A 111.1 . .
O11 O11 Gd1 90.9(19) 7_556 .
O11 O11 Gd1 69.0(17) 7_556 7_556
Gd1 O11 Gd1 159.9(6) . 7_556
Gd2 O13 H13A 151(10) . .
Gd2 O13 H13C 99(10) . .
H13A O13 H13C 109.8(17) . .
Gd2 O14 H14A 95(8) . .
Gd2 O14 H14B 15(8) . .
H14A O14 H14B 109.9(17) . .
C16 O17 C16 39.6(11) 6_565 .
C16 O17 Gd3 160.1(6) 6_565 .
C16 O17 Gd3 160.1(6) . .
C20 O18 Gd4 135.7(13) . .
O2 C1 O1 122.3(9) . .
O2 C1 C3 119.7(9) . .
O1 C1 C3 118.0(9) . .
O4 C2 O3 129.3(17) . .
O4 C2 C5 108.7(16) . .
O3 C2 C5 120.8(16) . .
O3' C2' O4 124(2) . .
O3' C2' C5 126.8(19) . .
O4 C2' C5 107.2(17) . .
C8 C3 C4 118.9(9) . .
C8 C3 C1 122.8(9) . .
C4 C3 C1 118.0(9) . .
C5 C4 C3 120.9(10) . .
C5 C4 H4A 119.5 . .
C3 C4 H4A 119.5 . .
C4 C5 C6 118.4(11) . .
C4 C5 C2' 118.2(12) . .
C6 C5 C2' 116.5(13) . .
C4 C5 C2 121.1(12) . .
C6 C5 C2 118.3(12) . .
C2' C5 C2 40.7(12) . .
C7 C6 C5 121.5(11) . .
C7 C6 H6A 119.3 . .
C5 C6 H6A 119.3 . .
C8 C7 C6 118.2(10) . .
C8 C7 C9 121.6(10) . .
C6 C7 C9 119.7(10) . .
C7 C8 C3 121.8(9) . .
C7 C8 H8A 119.1 . .
C3 C8 H8A 119.1 . .
N1 C9 N4 112.7(10) . .
N1 C9 C7 123.6(10) . .
N4 C9 C7 123.6(10) . .
O6 C10 O5 123.9(9) . .
O6 C10 C12 116.0(9) . .
O5 C10 C12 120.0(8) . .
C12 C11 C12 120.7(13) . 2_656
C12 C11 H11A 119.6 . .
C12 C11 H11A 119.6 2_656 .
C11 C12 C13 119.8(10) . .
C11 C12 C10 120.9(9) . .
C13 C12 C10 119.3(9) . .
C14 C13 C12 119.5(10) . .
C14 C13 H13B 120.3 . .
C12 C13 H13B 120.3 . .
C13 C14 C13 120.8(12) . 2_656
C13 C14 C15 119.6(6) . .
C13 C14 C15 119.6(6) 2_656 .
N5 C15 N5 111.4(12) . 2_656
N5 C15 C14 124.3(6) . .
N5 C15 C14 124.3(6) 2_656 .
C16 C16 N7 90.7(11) 6_565 6_565
C16 C16 O17 70.2(6) 6_565 .
N7 C16 O17 159.7(18) 6_565 .
C16 C16 N7 50.2(6) 6_565 .
N7 C16 N7 40.4(12) 6_565 .
O17 C16 N7 120.1(10) . .
C16 C16 C17 167.3(11) 6_565 .
N7 C16 C17 77.7(15) 6_565 .
O17 C16 C17 120.6(10) . .
N7 C16 C17 117.9(10) . .
C16 C16 C19 150.2(7) 6_565 6_565
N7 C16 C19 60.4(11) 6_565 6_565
O17 C16 C19 139.3(10) . 6_565
N7 C16 C19 100.6(10) . 6_565
C17 C16 C19 20.7(10) . 6_565
C19 C17 C16 98(3) 6_565 .
C19 C17 N7 66(2) 6_565 6_565
C16 C17 N7 37.8(5) . 6_565
N7 C18 N7 33.5(9) . 6_565
C17 C19 N7 92(2) 6_565 .
C17 C19 C16 61(2) 6_565 6_565
N7 C19 C16 36.5(5) . 6_565
O18 C20 N8 119.6(12) . .
O18 C20 C21 124.1(12) . .
N8 C20 C21 116.3(11) . .
N8 C22 N8 66.1(16) . 5_667
O3 O3'' Gd1 77.9(12) . 1_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O8 2.343(6) .
Gd1 O7 2.366(6) .
Gd1 O3 2.390(13) 1_554
Gd1 O1 2.370(7) .
Gd1 O3'' 2.387(16) 1_554
Gd1 O5 2.417(7) .
Gd1 O9 2.429(6) .
Gd1 O10 2.522(8) .
Gd1 O11 2.583(15) .
Gd1 O12 2.740(10) .
Gd1 O11 2.767(15) 7_556
Gd1 Gd2 3.8280(6) .
Gd2 O2 2.324(7) 6_565
Gd2 O2 2.324(7) .
Gd2 O14 2.400(9) .
Gd2 O13 2.416(11) .
Gd2 O8 2.421(6) 6_565
Gd2 O8 2.421(6) .
Gd2 O7 2.430(6) .
Gd2 O7 2.430(6) 6_565
Gd2 Gd1 3.8280(6) 6_565
Gd2 Gd4 3.8633(10) .
Gd2 Gd3 3.9017(10) .
Gd2 H14A 2.62(11) .
Gd2 H14B 1.59(5) .
Gd3 O17 2.338(9) .
Gd3 O4 2.375(7) 1_554
Gd3 O4 2.375(7) 6_564
Gd3 O9 2.407(6) 6_565
Gd3 O9 2.407(6) .
Gd3 O7 2.442(6) 6_565
Gd3 O7 2.442(6) .
Gd3 O15 2.504(9) .
Gd3 Gd4 3.7684(11) .
Gd3 Gd1 3.9929(7) 6_565
Gd4 O19 2.23(2) .
Gd4 O6 2.316(7) 6_565
Gd4 O6 2.316(7) .
Gd4 O9 2.381(7) .
Gd4 O9 2.381(7) 6_565
Gd4 O8 2.440(6) 6_565
Gd4 O8 2.440(6) .
Gd4 O18 2.466(18) .
Gd4 O16 2.506(11) .
N1 C9 1.317(14) .
N1 N2 1.347(13) .
N2 N3 1.298(15) .
N3 N4 1.371(14) .
N4 C9 1.354(14) .
N5 C15 1.330(12) .
N5 N6 1.334(13) .
N6 N6 1.33(2) 2_656
N7 N7 0.85(2) 6_565
N7 C16 1.009(10) 6_565
N7 C16 1.313(8) .
N7 C19 1.476(8) .
N7 C18 1.479(8) .
N7 C17 1.61(2) 6_565
N8 C20 1.310(8) .
N8 C22 1.466(9) .
N8 C22 1.65(4) 5_667
N8 N8 1.71(3) 5_667
O1 C1 1.276(12) .
O2 C1 1.247(12) .
O3 O3'' 1.02(2) .
O3 C2 1.24(3) .
O3 Gd1 2.390(13) 1_556
O3' C2' 1.24(3) .
O4 C2 1.29(2) .
O4 C2' 1.33(2) .
O4 Gd3 2.375(7) 1_556
O5 C10 1.254(12) .
O6 C10 1.253(12) .
O7 H7A 0.9800 .
O8 H8B 0.9800 .
O9 H9A 0.9800 .
O11 O11 0.95(3) 7_556
O11 Gd1 2.767(15) 7_556
O13 H13A 0.849(9) .
O13 H13C 0.849(9) .
O14 H14A 0.849(9) .
O14 H14B 0.850(9) .
O17 C16 1.223(8) 6_565
O17 C16 1.223(8) .
O18 C20 1.222(8) .
C1 C3 1.474(13) .
C2 C5 1.60(2) .
C2' C5 1.58(2) .
C3 C8 1.386(14) .
C3 C4 1.384(14) .
C4 C5 1.371(15) .
C4 H4A 0.9300 .
C5 C6 1.408(16) .
C6 C7 1.372(16) .
C6 H6A 0.9300 .
C7 C8 1.373(14) .
C7 C9 1.471(14) .
C8 H8A 0.9300 .
C10 C12 1.506(13) .
C11 C12 1.373(12) .
C11 C12 1.373(12) 2_656
C11 H11A 0.9300 .
C12 C13 1.385(13) .
C13 C14 1.376(11) .
C13 H13B 0.9300 .
C14 C13 1.376(11) 2_656
C14 C15 1.472(18) .
C15 N5 1.330(12) 2_656
C16 C16 0.83(2) 6_565
C16 N7 1.009(10) 6_565
C16 C17 1.487(8) .
C16 C19 1.68(2) 6_565
C17 C19 0.60(2) 6_565
C17 N7 1.61(2) 6_565
C18 N7 1.479(8) 6_565
C19 C17 0.60(3) 6_565
C19 C16 1.68(2) 6_565
C20 C21 1.486(8) .
C22 N8 1.65(4) 5_667
O3'' Gd1 2.387(16) 1_556
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 0.201 0.000 187 35 ' '
2 0.500 0.299 0.000 187 35 ' '
3 0.500 0.701 0.000 187 35 ' '
4 0.000 0.799 0.000 187 35 ' '
