#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:44:29 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/00/7060042.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_7060042
loop_
_publ_author_name
'Zhang, Yingjie'
'Liu, Ming'
'Karatchevtseva, Inna'
'Price, Jason R.'
'Tao, Zhu'
'Wei, Gang'
_publ_section_title
;
 Yttrium and lanthanide (Ln = La and Gd) complexes with cucurbit[10]uril:
 crystals transforming from supramolecular frameworks to coordination
 nanotubes
;
_journal_issue                   42
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18208
_journal_page_last               18215
_journal_paper_doi               10.1039/D0NJ03962D
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C60 H60 Gd5 N40 O40, 12(Cl)'
_chemical_formula_sum            'C60 H60 Cl12 Gd5 N40 O40'
_chemical_formula_weight         3193.13
_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_Hall           '-I 2 2'
_space_group_name_H-M_alt        'I m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-30
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-09-30 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.683(2)
_cell_length_b                   22.045(4)
_cell_length_c                   31.292(6)
_cell_measurement_reflns_used    18000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.994
_cell_measurement_theta_min      1.130
_cell_volume                     7369(2)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BlueIce (McPhillips, et al., 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Eiga Detector'
_diffrn_radiation_type
'silicon double crystal monochromated synchrotron'
_diffrn_radiation_wavelength     0.71078
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            44549
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         1.130
_diffrn_source                   'Australian Synchrotron MX2'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.509
_exptl_absorpt_correction_T_max  0.4347
_exptl_absorpt_correction_T_min  0.3454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1195 before and 0.0499 after correction.
The Ratio of minimum to maximum transmission is 0.7946.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       prism
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         3.897
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3607
_refine_ls_number_restraints     324
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0891
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+60.8760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2892
_refine_ls_wR_factor_ref         0.2898
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3564
_reflns_number_total             3607
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj03962d2.cif
_cod_data_source_block           immm_a
_cod_depositor_comments
'Adding full bibliography for 7060040--7060043.cif.'
_cod_original_cell_volume        7369(3)
_cod_database_code               7060042
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: Gd1(0.25) Gd2(0.25) Gd3(0.125) O4(0.25) O6(0.25) O7(0.25) O8(0.5)
 O9(0.25) O10(0.25) O11(0.25)
4.a Ternary CH refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C9(H9), C10(H10)
4.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C7(H7A,H7B), C11(H11A,H11B)
5. Void  Vol/Ang^3  #Electrons
   1      181.0         48.9
   2      667.4        147.6
   3      181.0         49.5
   4      667.4        147.6
   5      181.0         49.5
   6      181.0         48.9
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.5000 0.91957(4) 0.34878(3) 0.0359(4) Uani 0.5 2 d S TU P . .
Gd2 Gd 0.5000 0.76210(5) 0.39690(3) 0.0392(4) Uani 0.5 2 d S TU P . .
Gd3 Gd 0.5000 0.69800(5) 0.5000 0.0253(4) Uani 0.5 4 d S TU P . .
O1 O 0.2895(4) 0.9052(2) 0.32336(16) 0.0400(11) Uani 1 1 d . U . . .
O2 O 0.2875(5) 0.7396(2) 0.38725(19) 0.0496(13) Uani 1 1 d . U . . .
O3 O 0.2852(6) 0.6720(3) 0.5000 0.0403(15) Uani 1 2 d S TU P . .
O4 O 0.5000 0.8793(8) 0.2700(5) 0.049(3) Uani 0.5 2 d S TU P . .
O5 O 0.5000 1.0000 0.2968(4) 0.057(3) Uani 1 4 d S TU P . .
O6 O 0.6300(14) 1.0000 0.3792(4) 0.042(3) Uani 0.5 2 d S TU P . .
O7 O 0.5000 0.8159(8) 0.3404(5) 0.054(3) Uani 0.5 2 d S TU P . .
O8 O 0.6276(12) 0.8706(6) 0.4052(4) 0.065(3) Uani 0.5 1 d . U . . .
O9 O 0.5000 0.7007(10) 0.3329(8) 0.076(5) Uani 0.5 2 d S TU P . .
O10 O 0.6327(18) 0.7836(8) 0.5000 0.081(5) Uani 0.5 2 d S TU P . .
O11 O 0.5000 0.6604(10) 0.5730(6) 0.064(4) Uani 0.5 2 d S TU P . .
O12 O 0.5000 0.5914(6) 0.5000 0.086(4) Uani 1 4 d S TU P . .
N1 N 0.1135(4) 0.6353(2) 0.46442(16) 0.0301(11) Uani 1 1 d . U . . .
N2 N 0.1141(4) 0.6782(2) 0.39364(16) 0.0284(10) Uani 1 1 d . U . . .
N3 N 0.1139(5) 0.7513(2) 0.34451(19) 0.0335(12) Uani 1 1 d . U . . .
N4 N 0.1134(5) 0.8475(2) 0.30798(18) 0.0334(12) Uani 1 1 d . U . . .
N5 N 0.1153(4) 0.9451(2) 0.29012(16) 0.0272(10) Uani 1 1 d . U . . .
C1 C 0.1821(8) 0.6497(4) 0.5000 0.0299(16) Uani 1 2 d S TU P . .
C2 C 0.0000 0.6031(4) 0.4754(2) 0.0257(16) Uani 1 2 d S TU P . .
H2 H 0.0000 0.5618 0.4638 0.031 Uiso 1 2 calc RS T P . .
C3 C 0.1688(5) 0.6337(3) 0.42247(19) 0.0303(12) Uani 1 1 d . U . . .
H3A H 0.1577 0.5935 0.4104 0.036 Uiso 1 1 calc R . . . .
H3B H 0.2579 0.6412 0.4249 0.036 Uiso 1 1 calc R . . . .
C4 C 0.1812(5) 0.7248(3) 0.3767(2) 0.0332(13) Uani 1 1 d . U . . .
C5 C 0.0000 0.6672(4) 0.3702(3) 0.0256(16) Uani 1 2 d S TU P . .
H5 H 0.0000 0.6268 0.3572 0.031 Uiso 1 2 calc RS T P . .
C6 C 0.0000 0.7179(4) 0.3356(3) 0.0300(17) Uani 1 2 d S TU P . .
H6 H 0.0000 0.7010 0.3067 0.036 Uiso 1 2 calc RS T P . .
C7 C 0.1736(6) 0.7885(3) 0.3123(2) 0.0380(15) Uani 1 1 d . U . . .
H7A H 0.1707 0.7676 0.2851 0.046 Uiso 1 1 calc R . . . .
H7B H 0.2608 0.7943 0.3198 0.046 Uiso 1 1 calc R . . . .
C8 C 0.1815(5) 0.9000(3) 0.3087(2) 0.0309(12) Uani 1 1 d . U . . .
C9 C 0.0000 0.8544(4) 0.2833(3) 0.0307(17) Uani 1 2 d S TU P . .
H9 H 0.0000 0.8283 0.2579 0.037 Uiso 1 2 calc RS T P . .
C10 C 0.0000 0.9225(3) 0.2710(3) 0.0251(16) Uani 1 2 d S TU P . .
H10 H 0.0000 0.9280 0.2400 0.030 Uiso 1 2 calc RS T P . .
C11 C 0.1721(8) 1.0000 0.2743(3) 0.0285(16) Uani 1 2 d S TU P . .
H11A H 0.1675 1.0000 0.2434 0.034 Uiso 1 2 calc RS T P . .
H11B H 0.2599 1.0000 0.2822 0.034 Uiso 1 2 calc RS T P . .
Cl1 Cl 0.2634(4) 0.5000 0.5000 0.0680(13) Uani 1 4 d S TU P . .
Cl2 Cl 0.0000 0.5000 0.37802(17) 0.0699(13) Uani 1 4 d S TU P . .
Cl3 Cl 0.2541(3) 0.63747(13) 0.29115(8) 0.0779(8) Uani 1 1 d . U . . .
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'
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
_geom_angle_publ_flag
Gd1 Gd1 Gd2 156.55(2) 2_675 . ?
O1 Gd1 Gd1 97.55(11) 12_655 2_675 ?
O1 Gd1 Gd1 97.55(11) . 2_675 ?
O1 Gd1 Gd2 90.63(11) 12_655 . ?
O1 Gd1 Gd2 90.63(11) . . ?
O1 Gd1 O1 138.3(3) . 12_655 ?
O1 Gd1 O4 69.17(13) 12_655 . ?
O1 Gd1 O4 69.17(13) . . ?
O1 Gd1 O5 82.72(14) . . ?
O1 Gd1 O5 82.72(14) 12_655 . ?
O1 Gd1 O6 72.1(3) 12_655 . ?
O1 Gd1 O6 72.1(3) . 2_675 ?
O1 Gd1 O6 139.0(3) 12_655 2_675 ?
O1 Gd1 O6 139.0(3) . . ?
O1 Gd1 O8 70.4(3) 12_655 . ?
O1 Gd1 O8 133.8(3) . . ?
O1 Gd1 O8 70.4(3) . 12_655 ?
O1 Gd1 O8 133.8(3) 12_655 12_655 ?
O4 Gd1 Gd1 109.8(4) . 2_675 ?
O4 Gd1 Gd2 93.6(4) . . ?
O5 Gd1 Gd1 42.5(2) . 2_675 ?
O5 Gd1 Gd2 160.9(2) . . ?
O5 Gd1 O4 67.3(5) . . ?
O5 Gd1 O6 74.3(3) . 2_675 ?
O5 Gd1 O6 74.3(3) . . ?
O5 Gd1 O8 143.4(3) . 12_655 ?
O5 Gd1 O8 143.4(3) . . ?
O6 Gd1 Gd1 43.5(3) 2_675 2_675 ?
O6 Gd1 Gd1 43.5(3) . 2_675 ?
O6 Gd1 Gd2 120.7(3) 2_675 . ?
O6 Gd1 Gd2 120.7(3) . . ?
O6 Gd1 O4 127.7(4) . . ?
O6 Gd1 O4 127.7(4) 2_675 . ?
O6 Gd1 O6 69.2(6) . 2_675 ?
O6 Gd1 O8 74.1(4) . . ?
O6 Gd1 O8 110.5(5) . 12_655 ?
O6 Gd1 O8 110.5(5) 2_675 . ?
O6 Gd1 O8 74.1(4) 2_675 12_655 ?
O7 Gd1 Gd1 173.5(4) . 2_675 ?
O7 Gd1 Gd2 30.0(4) . . ?
O7 Gd1 O1 80.32(18) . 12_655 ?
O7 Gd1 O1 80.32(18) . . ?
O7 Gd1 O4 63.7(6) . . ?
O7 Gd1 O5 130.9(5) . . ?
O7 Gd1 O6 139.9(3) . . ?
O7 Gd1 O6 139.9(3) . 2_675 ?
O7 Gd1 O8 69.4(5) . . ?
O7 Gd1 O8 69.4(5) . 12_655 ?
O8 Gd1 Gd1 115.8(3) . 2_675 ?
O8 Gd1 Gd1 115.8(3) 12_655 2_675 ?
O8 Gd1 Gd2 46.9(3) . . ?
O8 Gd1 Gd2 46.9(3) 12_655 . ?
O8 Gd1 O4 121.5(4) . . ?
O8 Gd1 O4 121.5(4) 12_655 . ?
O8 Gd1 O8 66.7(6) . 12_655 ?
Gd3 Gd2 Gd1 137.10(4) . . ?
O2 Gd2 Gd1 98.20(13) 12_655 . ?
O2 Gd2 Gd1 98.20(13) . . ?
O2 Gd2 Gd3 91.90(14) 12_655 . ?
O2 Gd2 Gd3 91.90(14) . . ?
O2 Gd2 O2 151.3(3) 12_655 . ?
O2 Gd2 O8 73.6(3) 12_655 . ?
O2 Gd2 O8 132.3(3) . . ?
O2 Gd2 O8 132.3(3) 12_655 12_655 ?
O2 Gd2 O8 73.6(3) . 12_655 ?
O2 Gd2 O9 76.99(17) . . ?
O2 Gd2 O9 77.00(17) 12_655 . ?
O2 Gd2 O11 81.66(15) 12_655 10_556 ?
O2 Gd2 O11 81.66(15) . 10_556 ?
O7 Gd2 Gd1 32.7(5) . . ?
O7 Gd2 Gd3 169.8(5) . . ?
O7 Gd2 O2 90.62(18) . . ?
O7 Gd2 O2 90.62(18) . 12_655 ?
O7 Gd2 O8 66.2(5) . 12_655 ?
O7 Gd2 O8 66.2(5) . . ?
O7 Gd2 O9 67.9(8) . . ?
O7 Gd2 O11 146.6(6) . 10_556 ?
O8 Gd2 Gd1 40.9(2) . . ?
O8 Gd2 Gd1 40.9(2) 12_655 . ?
O8 Gd2 Gd3 105.1(2) . . ?
O8 Gd2 Gd3 105.1(2) 12_655 . ?
O8 Gd2 O8 59.0(6) . 12_655 ?
O9 Gd2 Gd1 100.6(6) . . ?
O9 Gd2 Gd3 122.3(6) . . ?
O9 Gd2 O8 124.2(6) . . ?
O9 Gd2 O8 124.2(6) . 12_655 ?
O9 Gd2 O11 78.7(7) . 10_556 ?
O11 Gd2 Gd1 179.3(4) 10_556 . ?
O11 Gd2 Gd3 43.6(4) 10_556 . ?
O11 Gd2 O8 139.6(4) 10_556 12_655 ?
O11 Gd2 O8 139.6(4) 10_556 . ?
Gd2 Gd3 Gd2 132.70(5) . 10_556 ?
O3 Gd3 Gd2 95.57(7) 3_656 10_556 ?
O3 Gd3 Gd2 95.57(7) 3_656 . ?
O3 Gd3 Gd2 95.57(7) . 10_556 ?
O3 Gd3 Gd2 95.57(7) . . ?
O3 Gd3 O3 152.0(4) . 3_656 ?
O3 Gd3 O11 85.26(14) . . ?
O3 Gd3 O11 85.27(13) 3_656 10_556 ?
O3 Gd3 O11 85.26(14) . 10_556 ?
O3 Gd3 O11 85.26(13) 3_656 . ?
O10 Gd3 Gd2 71.29(12) 3_656 . ?
O10 Gd3 Gd2 71.29(12) . 10_556 ?
O10 Gd3 Gd2 71.29(12) 3_656 10_556 ?
O10 Gd3 Gd2 71.29(12) . . ?
O10 Gd3 O3 67.1(5) 3_656 . ?
O10 Gd3 O3 140.9(5) . . ?
O10 Gd3 O3 67.1(5) . 3_656 ?
O10 Gd3 O3 140.9(5) 3_656 3_656 ?
O10 Gd3 O10 73.8(9) . 3_656 ?
O10 Gd3 O11 105.8(4) 3_656 . ?
O10 Gd3 O11 105.8(4) 3_656 10_556 ?
O10 Gd3 O11 105.8(4) . 10_556 ?
O10 Gd3 O11 105.8(4) . . ?
O11 Gd3 Gd2 43.6(5) 10_556 . ?
O11 Gd3 Gd2 176.3(5) . . ?
O11 Gd3 Gd2 176.3(5) 10_556 10_556 ?
O11 Gd3 Gd2 43.6(5) . 10_556 ?
O11 Gd3 O11 140.1(10) 10_556 . ?
O12 Gd3 Gd2 113.65(2) . 10_556 ?
O12 Gd3 Gd2 113.65(2) . . ?
O12 Gd3 O3 75.99(18) . 3_656 ?
O12 Gd3 O3 75.99(18) . . ?
O12 Gd3 O10 143.1(5) . . ?
O12 Gd3 O10 143.1(5) . 3_656 ?
O12 Gd3 O11 70.1(5) . 10_556 ?
O12 Gd3 O11 70.1(5) . . ?
C8 O1 Gd1 176.9(5) . . ?
C4 O2 Gd2 170.9(6) . . ?
C1 O3 Gd3 169.9(7) . . ?
Gd1 O5 Gd1 94.9(5) 2_675 . ?
Gd1 O6 Gd1 93.0(5) . 2_675 ?
Gd2 O7 Gd1 117.4(8) . . ?
Gd1 O8 Gd2 92.2(4) . . ?
Gd3 O11 Gd2 92.8(7) . 10_556 ?
C1 N1 C2 111.7(5) . . ?
C1 N1 C3 121.8(5) . . ?
C3 N1 C2 123.2(5) . . ?
C4 N2 C3 122.6(5) . . ?
C4 N2 C5 112.0(5) . . ?
C5 N2 C3 122.7(5) . . ?
C4 N3 C6 111.4(5) . . ?
C4 N3 C7 121.5(5) . . ?
C7 N3 C6 121.6(6) . . ?
C8 N4 C7 121.3(5) . . ?
C8 N4 C9 111.4(5) . . ?
C9 N4 C7 121.0(6) . . ?
C8 N5 C10 111.5(5) . . ?
C8 N5 C11 123.0(5) . . ?
C11 N5 C10 120.2(6) . . ?
O3 C1 N1 125.6(3) . . ?
O3 C1 N1 125.6(4) . 10_556 ?
N1 C1 N1 108.7(7) . 10_556 ?
N1 C2 N1 114.0(7) . 12 ?
N1 C2 C2 103.7(4) 12 10_556 ?
N1 C2 C2 103.7(4) . 10_556 ?
N1 C3 N2 112.6(5) . . ?
O2 C4 N2 125.8(6) . . ?
O2 C4 N3 124.8(6) . . ?
N2 C4 N3 109.4(5) . . ?
N2 C5 N2 115.3(7) 12 . ?
N2 C5 C6 103.4(4) . . ?
N2 C5 C6 103.4(4) 12 . ?
N3 C6 N3 114.2(8) . 12 ?
N3 C6 C5 103.4(5) 12 . ?
N3 C6 C5 103.4(5) . . ?
N3 C7 N4 112.0(5) . . ?
O1 C8 N4 125.2(6) . . ?
O1 C8 N5 125.0(6) . . ?
N5 C8 N4 109.7(5) . . ?
N4 C9 N4 113.9(7) . 12 ?
N4 C9 C10 103.6(5) . . ?
N4 C9 C10 103.6(5) 12 . ?
N5 C10 N5 115.4(7) 12 . ?
N5 C10 C9 103.3(4) 12 . ?
N5 C10 C9 103.3(4) . . ?
N5 C11 N5 114.2(7) . 11_575 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Gd1 3.5460(19) 2_675 ?
Gd1 Gd2 3.7840(15) . ?
Gd1 O1 2.406(5) 12_655 ?
Gd1 O1 2.406(5) . ?
Gd1 O4 2.621(16) . ?
Gd1 O5 2.407(9) . ?
Gd1 O6 2.445(10) . ?
Gd1 O6 2.445(10) 2_675 ?
Gd1 O7 2.301(18) . ?
Gd1 O8 2.479(11) 12_655 ?
Gd1 O8 2.479(11) . ?
Gd2 Gd3 3.5221(12) . ?
Gd2 O2 2.343(5) 12_655 ?
Gd2 O2 2.343(5) . ?
Gd2 O7 2.128(17) . ?
Gd2 O8 2.765(14) . ?
Gd2 O8 2.766(14) 12_655 ?
Gd2 O9 2.42(2) . ?
Gd2 O11 2.43(2) 10_556 ?
Gd3 Gd2 3.5222(12) 10_556 ?
Gd3 O3 2.365(6) 3_656 ?
Gd3 O3 2.365(6) . ?
Gd3 O10 2.361(18) 3_656 ?
Gd3 O10 2.361(18) . ?
Gd3 O11 2.431(17) . ?
Gd3 O11 2.431(17) 10_556 ?
Gd3 O12 2.351(13) . ?
O1 C8 1.246(8) . ?
O2 C4 1.227(8) . ?
O3 C1 1.207(11) . ?
O5 Gd1 2.406(9) 2_675 ?
O6 Gd1 2.445(10) 2_675 ?
O11 Gd2 2.43(2) 10_556 ?
N1 C1 1.370(7) . ?
N1 C2 1.446(6) . ?
N1 C3 1.440(8) . ?
N2 C3 1.456(7) . ?
N2 C4 1.359(8) . ?
N2 C5 1.442(6) . ?
N3 C4 1.369(8) . ?
N3 C6 1.449(7) . ?
N3 C7 1.447(8) . ?
N4 C7 1.457(7) . ?
N4 C8 1.368(8) . ?
N4 C9 1.445(7) . ?
N5 C8 1.353(8) . ?
N5 C10 1.457(6) . ?
N5 C11 1.440(6) . ?
C1 N1 1.370(7) 10_556 ?
C2 N1 1.446(6) 12 ?
C2 C2 1.542(16) 10_556 ?
C5 N2 1.442(6) 12 ?
C5 C6 1.555(11) . ?
C6 N3 1.449(7) 12 ?
C9 N4 1.445(7) 12 ?
C9 C10 1.549(11) . ?
C10 N5 1.457(6) 12 ?
C11 N5 1.440(6) 11_575 ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.259 0.000 0.145 181.0 48.9 ?
2 -0.379 0.000 0.500 667.4 147.6 ?
3 -0.540 0.000 0.855 181.0 49.5 ?
4 -0.623 0.500 0.000 667.4 147.6 ?
5 -0.945 0.500 0.355 181.0 49.5 ?
6 -0.654 0.500 0.645 181.0 48.9 ?
