#------------------------------------------------------------------------------
#$Date: 2022-08-04 01:31:18 +0300 (Thu, 04 Aug 2022) $
#$Revision: 277057 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/52/7245253.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_7245253
loop_
_publ_author_name
'Wei, Wenwen'
'Zhang, Xue'
'Lu, Liping'
'Feng, Sisi'
_publ_section_title
;
 Novel 2D Isomorphic Lanthanide Complexes Based on A Bifunctional
 5-(pyridin-3-yloxy)isophthalic Acid: Synthesis, Structure, Fluorescence
 and Magnetic Properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00626J
_journal_year                    2022
_chemical_formula_moiety         'C39 H27 Gd2 N3 O18, 1[H2O]'
_chemical_formula_sum            'C39 H29 Gd2 N3 O19'
_chemical_formula_weight         1158.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-04-30
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-05-07 deposited with the CCDC.	2022-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.696(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9720(10)
_cell_length_b                   13.5069(8)
_cell_length_c                   19.9380(12)
_cell_measurement_reflns_used    8572
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      2.31
_cell_measurement_theta_min      27.61
_cell_volume                     4262.5(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0815
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            51574
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.261
_diffrn_reflns_theta_min         2.554
_diffrn_source_current           40.0
_diffrn_source_power             1.4
_diffrn_source_voltage           35.0
_exptl_absorpt_coefficient_mu    3.166
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0833 before and 0.0607 after correction.
The Ratio of minimum to maximum transmission is 0.8702.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0442
_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)+(0.0235P)²+8.4497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0755
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6609
_reflns_number_total             9476
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00626j2.cif
_cod_data_source_block           zx2_sq
_cod_database_code               7245253
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.702
_shelx_estimated_absorpt_t_min   0.648
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O16(H16A,H16B), O17(H17A,H17B), O18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C10(H10), C12(H12), C13(H13), C14(H14), C16(H16),
 C18(H18), C20(H20), C24(H24), C26(H26), C27(H27), C28(H28), C30(H30), C32(H32),
  C34(H34), C38(H38), C40(H40), C41(H41), C42(H42)
;
_platon_squeeze_special_details
;
A solvent mask was calculated and 166 electrons were 
found in a volume of 506Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[H2O] per Asymmetric Unit 
which account for 168 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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 0.65731(2) 0.60950(2) 0.15342(2) 0.01732(7) Uani 1 1 d . . . . .
Gd2 Gd 0.92541(2) 0.33058(2) 0.24627(2) 0.01892(7) Uani 1 1 d . . . . .
O1 O 0.7919(2) 0.6062(3) 0.20868(18) 0.0290(9) Uani 1 1 d . . . . .
O2 O 0.8945(2) 0.4982(3) 0.2341(2) 0.0419(11) Uani 1 1 d . . . . .
O3 O 0.8373(2) 0.9395(3) 0.31226(19) 0.0311(9) Uani 1 1 d . . . . .
O4 O 0.9621(2) 1.0073(3) 0.3145(2) 0.0364(10) Uani 1 1 d . . . . .
O5 O 1.1517(2) 0.7157(3) 0.2743(2) 0.0480(12) Uani 1 1 d . . . . .
O6 O 0.6455(2) 0.6589(2) 0.26575(17) 0.0264(9) Uani 1 1 d . . . . .
O7 O 0.5680(2) 0.7047(3) 0.34265(18) 0.0311(9) Uani 1 1 d . . . . .
O8 O 0.8185(2) 0.3411(3) 0.31463(18) 0.0358(10) Uani 1 1 d . . . . .
O9 O 0.7936(2) 0.2525(3) 0.40227(19) 0.0372(10) Uani 1 1 d . . . . .
O10 O 0.6245(2) 0.4750(3) 0.53612(18) 0.0368(10) Uani 1 1 d . . . . .
O11 O 0.5340(2) 0.7075(2) 0.14309(18) 0.0257(9) Uani 1 1 d . . . . .
O12 O 0.4477(2) 0.7351(3) 0.21866(18) 0.0326(9) Uani 1 1 d . . . . .
O13 O 0.3978(2) 0.4596(3) -0.04353(18) 0.0350(10) Uani 1 1 d . . . . .
O14 O 0.2612(2) 0.4760(3) -0.07373(17) 0.0309(9) Uani 1 1 d . . . . .
O15 O 0.1688(2) 0.7474(3) 0.0743(2) 0.0380(10) Uani 1 1 d . . . . .
O16 O 0.8016(2) 0.3441(3) 0.15982(18) 0.0349(10) Uani 1 1 d . . . . .
H16A H 0.799465 0.385446 0.129539 0.052 Uiso 1 1 d R U . . .
H16B H 0.761545 0.355906 0.180329 0.052 Uiso 1 1 d R U . . .
O17 O 1.0143(2) 0.3946(3) 0.1744(2) 0.0412(11) Uani 1 1 d . . . . .
H17A H 1.053854 0.364024 0.161918 0.062 Uiso 1 1 d R U . . .
H17B H 1.008654 0.446264 0.152588 0.062 Uiso 1 1 d R U . . .
O18 O 1.0159(3) 0.4186(3) 0.3371(2) 0.0511(12) Uani 1 1 d . . . . .
H18A H 1.015036 0.379719 0.368591 0.077 Uiso 1 1 d R U . . .
H18B H 1.065386 0.433279 0.335301 0.077 Uiso 1 1 d R U . . .
C1 C 1.0652(3) 0.7318(4) 0.2729(3) 0.0366(15) Uani 1 1 d . . . . .
C2 C 1.0123(3) 0.6535(4) 0.2566(3) 0.0275(13) Uani 1 1 d . . . . .
H2 H 1.034348 0.591256 0.249321 0.033 Uiso 1 1 calc R U . . .
C3 C 0.9258(3) 0.6670(4) 0.2511(3) 0.0235(12) Uani 1 1 d . . . . .
C4 C 0.8940(3) 0.7588(4) 0.2652(3) 0.0237(12) Uani 1 1 d . . . . .
H4 H 0.835934 0.768015 0.261929 0.028 Uiso 1 1 calc R U . . .
C5 C 0.9479(3) 0.8372(4) 0.2841(3) 0.0270(13) Uani 1 1 d . . . . .
C6 C 1.0347(3) 0.8244(4) 0.2866(3) 0.0364(15) Uani 1 1 d . . . . .
H6 H 1.071554 0.877140 0.297179 0.044 Uiso 1 1 calc R U . . .
C7 C 0.8666(3) 0.5841(4) 0.2298(3) 0.0222(12) Uani 1 1 d . . . . .
C8 C 0.9147(4) 0.9333(4) 0.3047(3) 0.0284(13) Uani 1 1 d . . . . .
C9 C 1.2054(3) 0.7557(4) 0.3267(3) 0.0276(13) Uani 1 1 d . . . . .
C10 C 1.2843(3) 0.7788(4) 0.3138(3) 0.0358(15) Uani 1 1 d . . . . .
H10 H 1.297853 0.766911 0.270594 0.043 Uiso 1 1 calc R U . . .
N1 N 1.3434(3) 0.8174(4) 0.3596(3) 0.0463(14) Uani 1 1 d . . . . .
C12 C 1.3230(4) 0.8350(5) 0.4204(3) 0.0503(18) Uani 1 1 d . . . . .
H12 H 1.362579 0.865325 0.452345 0.060 Uiso 1 1 calc R U . . .
C13 C 1.2448(5) 0.8100(5) 0.4388(3) 0.0483(18) Uani 1 1 d . . . . .
H13 H 1.233144 0.821067 0.482660 0.058 Uiso 1 1 calc R U . . .
C14 C 1.1851(4) 0.7686(5) 0.3909(3) 0.0435(17) Uani 1 1 d . . . . .
H14 H 1.132450 0.749914 0.401673 0.052 Uiso 1 1 calc R U . . .
C15 C 0.6570(3) 0.4811(4) 0.4739(3) 0.0254(13) Uani 1 1 d . . . . .
C16 C 0.6277(3) 0.5559(4) 0.4308(3) 0.0302(14) Uani 1 1 d . . . . .
H16 H 0.590645 0.602771 0.444176 0.036 Uiso 1 1 calc R U . . .
C17 C 0.6532(3) 0.5621(4) 0.3673(3) 0.0236(12) Uani 1 1 d . . . . .
C18 C 0.7077(3) 0.4911(4) 0.3484(3) 0.0236(12) Uani 1 1 d . . . . .
H18 H 0.726346 0.495368 0.306293 0.028 Uiso 1 1 calc R U . . .
C19 C 0.7352(3) 0.4138(3) 0.3914(3) 0.0213(12) Uani 1 1 d . . . . .
C20 C 0.7102(3) 0.4102(4) 0.4548(3) 0.0235(12) Uani 1 1 d . . . . .
H20 H 0.729406 0.359638 0.484564 0.028 Uiso 1 1 calc R U . . .
C21 C 0.6192(3) 0.6466(4) 0.3228(3) 0.0225(12) Uani 1 1 d . . . . .
C22 C 0.7866(3) 0.3304(4) 0.3686(3) 0.0248(12) Uani 1 1 d . . . . .
C23 C 0.6784(4) 0.4849(4) 0.5963(3) 0.0355(15) Uani 1 1 d . . . . .
C24 C 0.7602(4) 0.5168(4) 0.6011(3) 0.0471(17) Uani 1 1 d . . . . .
H24 H 0.782726 0.531106 0.561505 0.057 Uiso 1 1 calc R U . . .
N2 N 0.8090(4) 0.5284(4) 0.6606(3) 0.0585(17) Uani 1 1 d . . . . .
C26 C 0.7746(6) 0.5064(6) 0.7158(4) 0.068(2) Uani 1 1 d . . . . .
H26 H 0.807785 0.514142 0.757529 0.081 Uiso 1 1 calc R U . . .
C27 C 0.6943(6) 0.4735(6) 0.7153(4) 0.070(2) Uani 1 1 d . . . . .
H27 H 0.673578 0.458998 0.755641 0.083 Uiso 1 1 calc R U . . .
C28 C 0.6442(4) 0.4621(5) 0.6544(3) 0.0518(19) Uani 1 1 d . . . . .
H28 H 0.588865 0.439591 0.652208 0.062 Uiso 1 1 calc R U . . .
C29 C 0.2408(3) 0.6902(4) 0.0719(3) 0.0279(13) Uani 1 1 d . . . . .
C30 C 0.3103(3) 0.7144(4) 0.1172(3) 0.0280(13) Uani 1 1 d . . . . .
H30 H 0.305744 0.761631 0.150476 0.034 Uiso 1 1 calc R U . . .
C31 C 0.3868(3) 0.6687(4) 0.1134(2) 0.0235(12) Uani 1 1 d . . . . .
C32 C 0.3941(3) 0.5978(4) 0.0642(2) 0.0216(12) Uani 1 1 d . . . . .
H32 H 0.445812 0.567810 0.061152 0.026 Uiso 1 1 calc R U . . .
C33 C 0.3229(3) 0.5723(4) 0.0196(3) 0.0237(12) Uani 1 1 d . . . . .
C34 C 0.2465(3) 0.6194(4) 0.0231(3) 0.0280(13) Uani 1 1 d . . . . .
H34 H 0.199260 0.603234 -0.007371 0.034 Uiso 1 1 calc R U . . .
C35 C 0.4611(3) 0.7039(4) 0.1622(3) 0.0234(13) Uani 1 1 d . . . . .
C36 C 0.3280(3) 0.4971(4) -0.0352(3) 0.0248(13) Uani 1 1 d . . . . .
C37 C 0.0923(3) 0.7025(4) 0.0789(3) 0.0275(13) Uani 1 1 d . . . . .
C38 C 0.0826(4) 0.6048(4) 0.0940(3) 0.0353(14) Uani 1 1 d . . . . .
H38 H 0.130511 0.565180 0.101792 0.042 Uiso 1 1 calc R U . . .
N3 N 0.0074(3) 0.5637(4) 0.0981(2) 0.0400(13) Uani 1 1 d . . . . .
C40 C -0.0593(4) 0.6221(5) 0.0880(3) 0.0439(17) Uani 1 1 d . . . . .
H40 H -0.112311 0.594618 0.089715 0.053 Uiso 1 1 calc R U . . .
C41 C -0.0541(4) 0.7209(5) 0.0752(3) 0.0468(17) Uani 1 1 d . . . . .
H41 H -0.102720 0.759649 0.069944 0.056 Uiso 1 1 calc R U . . .
C42 C 0.0225(4) 0.7627(4) 0.0702(3) 0.0383(15) Uani 1 1 d . . . . .
H42 H 0.027249 0.829876 0.061145 0.046 Uiso 1 1 calc R 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'
Gd Gd -0.1653 3.9035 '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'
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
O1 Gd1 Gd2 97.40(9) . 2_655 ?
O1 Gd1 O3 81.23(12) . 2_645 ?
O1 Gd1 O4 124.48(12) . 2_645 ?
O1 Gd1 O6 74.83(12) . . ?
O1 Gd1 O9 83.94(13) . 2_655 ?
O1 Gd1 O11 140.82(12) . . ?
O1 Gd1 O13 129.10(12) . 3_665 ?
O1 Gd1 O14 76.00(12) . 3_665 ?
O1 Gd1 C8 103.66(14) . 2_645 ?
O1 Gd1 C36 102.51(14) . 3_665 ?
O3 Gd1 Gd2 125.90(9) 2_645 2_655 ?
O3 Gd1 O4 52.99(11) 2_645 2_645 ?
O3 Gd1 O9 153.95(13) 2_645 2_655 ?
O3 Gd1 O13 83.36(13) 2_645 3_665 ?
O3 Gd1 O14 74.55(13) 2_645 3_665 ?
O3 Gd1 C8 26.62(13) 2_645 2_645 ?
O3 Gd1 C36 75.13(14) 2_645 3_665 ?
O4 Gd1 Gd2 88.25(9) 2_645 2_655 ?
O4 Gd1 C8 26.38(13) 2_645 2_645 ?
O4 Gd1 C36 94.83(14) 2_645 3_665 ?
O6 Gd1 Gd2 39.46(8) . 2_655 ?
O6 Gd1 O3 90.26(12) . 2_645 ?
O6 Gd1 O4 75.77(13) . 2_645 ?
O6 Gd1 O9 106.36(12) . 2_655 ?
O6 Gd1 O13 153.36(12) . 3_665 ?
O6 Gd1 O14 148.80(11) . 3_665 ?
O6 Gd1 C8 82.55(14) . 2_645 ?
O6 Gd1 C36 165.39(13) . 3_665 ?
O9 Gd1 Gd2 77.14(9) 2_655 2_655 ?
O9 Gd1 O4 149.86(12) 2_655 2_645 ?
O9 Gd1 O13 89.62(13) 2_655 3_665 ?
O9 Gd1 O14 81.16(13) 2_655 3_665 ?
O9 Gd1 C8 169.73(14) 2_655 2_645 ?
O9 Gd1 C36 87.42(14) 2_655 3_665 ?
O11 Gd1 Gd2 44.18(8) . 2_655 ?
O11 Gd1 O3 124.10(12) . 2_645 ?
O11 Gd1 O4 71.11(12) . 2_645 ?
O11 Gd1 O6 75.70(12) . . ?
O11 Gd1 O9 80.20(13) . 2_655 ?
O11 Gd1 O13 86.54(12) . 3_665 ?
O11 Gd1 O14 135.35(12) . 3_665 ?
O11 Gd1 C8 97.48(14) . 2_645 ?
O11 Gd1 C36 112.24(14) . 3_665 ?
O13 Gd1 Gd2 130.18(9) 3_665 2_655 ?
O13 Gd1 O4 79.79(13) 3_665 2_645 ?
O13 Gd1 O14 53.14(11) 3_665 3_665 ?
O13 Gd1 C8 80.23(14) 3_665 2_645 ?
O13 Gd1 C36 26.62(13) 3_665 3_665 ?
O14 Gd1 Gd2 157.90(9) 3_665 2_655 ?
O14 Gd1 O4 113.01(12) 3_665 2_645 ?
O14 Gd1 C8 93.84(14) 3_665 2_645 ?
O14 Gd1 C36 26.75(13) 3_665 3_665 ?
C8 Gd1 Gd2 108.25(12) 2_645 2_655 ?
C36 Gd1 Gd2 153.33(11) 3_665 2_655 ?
C36 Gd1 C8 84.20(16) 3_665 2_645 ?
O2 Gd2 Gd1 135.59(10) . 2_645 ?
O2 Gd2 O6 141.48(12) . 2_645 ?
O2 Gd2 O7 128.67(13) . 2_645 ?
O2 Gd2 O8 80.77(14) . . ?
O2 Gd2 O11 133.83(13) . 2_645 ?
O2 Gd2 O12 134.96(13) . 2_645 ?
O2 Gd2 O16 73.35(13) . . ?
O2 Gd2 O18 72.70(13) . . ?
O2 Gd2 C21 138.97(14) . 2_645 ?
O2 Gd2 C35 137.43(13) . 2_645 ?
O6 Gd2 Gd1 35.74(8) 2_645 2_645 ?
O6 Gd2 O11 65.61(10) 2_645 2_645 ?
O6 Gd2 C21 26.24(12) 2_645 2_645 ?
O6 Gd2 C35 76.16(12) 2_645 2_645 ?
O7 Gd2 Gd1 83.78(9) 2_645 2_645 ?
O7 Gd2 O6 51.27(11) 2_645 2_645 ?
O7 Gd2 O11 97.50(11) 2_645 2_645 ?
O7 Gd2 C21 25.21(13) 2_645 2_645 ?
O7 Gd2 C35 87.88(13) 2_645 2_645 ?
O8 Gd2 Gd1 54.82(9) . 2_645 ?
O8 Gd2 O6 76.21(13) . 2_645 ?
O8 Gd2 O7 124.61(13) . 2_645 ?
O8 Gd2 O11 71.46(11) . 2_645 ?
O8 Gd2 O12 120.92(13) . 2_645 ?
O8 Gd2 O16 79.70(13) . . ?
O8 Gd2 O18 86.81(14) . . ?
O8 Gd2 C21 100.29(15) . 2_645 ?
O8 Gd2 C35 96.38(15) . 2_645 ?
O11 Gd2 Gd1 36.41(7) 2_645 2_645 ?
O11 Gd2 C21 83.08(12) 2_645 2_645 ?
O11 Gd2 C35 25.51(12) 2_645 2_645 ?
O12 Gd2 Gd1 76.89(9) 2_645 2_645 ?
O12 Gd2 O6 83.56(12) 2_645 2_645 ?
O12 Gd2 O7 74.10(12) 2_645 2_645 ?
O12 Gd2 O11 49.70(11) 2_645 2_645 ?
O12 Gd2 O16 143.81(12) 2_645 . ?
O12 Gd2 O18 70.11(13) 2_645 . ?
O12 Gd2 C21 79.78(13) 2_645 2_645 ?
O12 Gd2 C35 24.54(13) 2_645 2_645 ?
O16 Gd2 Gd1 96.90(9) . 2_645 ?
O16 Gd2 O6 72.44(11) . 2_645 ?
O16 Gd2 O7 69.76(12) . 2_645 ?
O16 Gd2 O11 133.31(11) . 2_645 ?
O16 Gd2 O18 145.02(13) . . ?
O16 Gd2 C21 66.65(13) . 2_645 ?
O16 Gd2 C35 148.39(13) . 2_645 ?
O17 Gd2 Gd1 151.24(9) . 2_645 ?
O17 Gd2 O2 73.17(14) . . ?
O17 Gd2 O6 125.21(13) . 2_645 ?
O17 Gd2 O7 73.98(13) . 2_645 ?
O17 Gd2 O8 153.94(13) . . ?
O17 Gd2 O11 128.29(12) . 2_645 ?
O17 Gd2 O12 79.59(13) . 2_645 ?
O17 Gd2 O16 92.34(13) . . ?
O17 Gd2 O18 85.80(14) . . ?
O17 Gd2 C21 99.15(15) . 2_645 ?
O17 Gd2 C35 102.92(15) . 2_645 ?
O18 Gd2 Gd1 101.36(9) . 2_645 ?
O18 Gd2 O6 135.15(12) . 2_645 ?
O18 Gd2 O7 141.45(13) . 2_645 ?
O18 Gd2 O11 69.69(11) . 2_645 ?
O18 Gd2 C21 148.11(13) . 2_645 ?
O18 Gd2 C35 64.74(13) . 2_645 ?
C21 Gd2 Gd1 60.57(11) 2_645 2_645 ?
C21 Gd2 C35 83.52(13) 2_645 2_645 ?
C35 Gd2 Gd1 57.45(11) 2_645 2_645 ?
C7 O1 Gd1 164.8(3) . . ?
C7 O2 Gd2 170.8(4) . . ?
C8 O3 Gd1 95.7(3) . 2_655 ?
C8 O4 Gd1 90.9(3) . 2_655 ?
C9 O5 C1 118.1(4) . . ?
Gd1 O6 Gd2 104.80(12) . 2_655 ?
C21 O6 Gd1 152.1(3) . . ?
C21 O6 Gd2 90.5(3) . 2_655 ?
C21 O7 Gd2 96.5(3) . 2_655 ?
C22 O8 Gd2 155.0(3) . . ?
C22 O9 Gd1 116.0(3) . 2_645 ?
C23 O10 C15 119.8(4) . . ?
Gd1 O11 Gd2 99.41(11) . 2_655 ?
C35 O11 Gd1 137.6(3) . . ?
C35 O11 Gd2 84.9(3) . 2_655 ?
C35 O12 Gd2 101.7(3) . 2_655 ?
C36 O13 Gd1 93.1(3) . 3_665 ?
C36 O14 Gd1 91.3(3) . 3_665 ?
C37 O15 C29 120.1(4) . . ?
Gd2 O16 H16A 121.3 . . ?
Gd2 O16 H16B 105.9 . . ?
H16A O16 H16B 106.0 . . ?
Gd2 O17 H17A 124.0 . . ?
Gd2 O17 H17B 127.7 . . ?
H17A O17 H17B 107.7 . . ?
Gd2 O18 H18A 100.6 . . ?
Gd2 O18 H18B 123.9 . . ?
H18A O18 H18B 107.7 . . ?
C2 C1 O5 117.6(5) . . ?
C2 C1 C6 121.7(5) . . ?
C6 C1 O5 120.7(5) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.7(5) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C7 120.8(5) . . ?
C4 C3 C2 119.5(5) . . ?
C4 C3 C7 119.8(5) . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 119.7(5) . . ?
C4 C5 C8 120.9(5) . . ?
C6 C5 C8 119.4(5) . . ?
C1 C6 C5 118.7(5) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
O1 C7 C3 117.3(5) . . ?
O2 C7 O1 124.4(5) . . ?
O2 C7 C3 118.4(5) . . ?
O3 C8 Gd1 57.7(3) . 2_655 ?
O3 C8 C5 118.8(5) . . ?
O4 C8 Gd1 62.8(3) . 2_655 ?
O4 C8 O3 120.5(5) . . ?
O4 C8 C5 120.8(5) . . ?
C5 C8 Gd1 176.3(4) . 2_655 ?
O5 C9 C14 124.0(5) . . ?
C10 C9 O5 116.7(5) . . ?
C10 C9 C14 119.2(5) . . ?
C9 C10 H10 118.2 . . ?
N1 C10 C9 123.6(6) . . ?
N1 C10 H10 118.2 . . ?
C12 N1 C10 117.6(5) . . ?
N1 C12 H12 118.6 . . ?
N1 C12 C13 122.7(6) . . ?
C13 C12 H12 118.6 . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.7(6) . . ?
C14 C13 H13 120.7 . . ?
C9 C14 C13 118.1(6) . . ?
C9 C14 H14 121.0 . . ?
C13 C14 H14 121.0 . . ?
C16 C15 O10 117.5(5) . . ?
C20 C15 O10 121.3(5) . . ?
C20 C15 C16 121.0(5) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.1(5) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C21 117.3(5) . . ?
C18 C17 C16 118.8(5) . . ?
C18 C17 C21 123.9(5) . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 120.9(5) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C22 121.2(5) . . ?
C20 C19 C18 119.2(5) . . ?
C20 C19 C22 119.4(5) . . ?
C15 C20 C19 119.9(5) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
O6 C21 Gd2 63.3(3) . 2_655 ?
O6 C21 C17 119.4(5) . . ?
O7 C21 Gd2 58.2(3) . 2_655 ?
O7 C21 O6 120.9(5) . . ?
O7 C21 C17 119.7(5) . . ?
C17 C21 Gd2 169.6(3) . 2_655 ?
O8 C22 C19 118.3(5) . . ?
O9 C22 O8 122.8(5) . . ?
O9 C22 C19 118.8(5) . . ?
C24 C23 O10 124.6(6) . . ?
C24 C23 C28 119.7(6) . . ?
C28 C23 O10 115.7(6) . . ?
C23 C24 H24 118.8 . . ?
N2 C24 C23 122.4(7) . . ?
N2 C24 H24 118.8 . . ?
C26 N2 C24 117.0(7) . . ?
N2 C26 H26 117.9 . . ?
N2 C26 C27 124.3(7) . . ?
C27 C26 H26 117.9 . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.8(7) . . ?
C28 C27 H27 120.6 . . ?
C23 C28 H28 121.0 . . ?
C27 C28 C23 117.9(7) . . ?
C27 C28 H28 121.0 . . ?
C30 C29 O15 116.3(5) . . ?
C30 C29 C34 120.5(5) . . ?
C34 C29 O15 122.9(5) . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(5) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 120.4(5) . . ?
C30 C31 C35 116.8(5) . . ?
C32 C31 C35 122.7(5) . . ?
C31 C32 H32 120.5 . . ?
C31 C32 C33 119.1(5) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 C36 121.0(5) . . ?
C34 C33 C32 120.2(5) . . ?
C34 C33 C36 118.8(4) . . ?
C29 C34 C33 119.9(5) . . ?
C29 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
O11 C35 Gd2 69.6(3) . 2_655 ?
O11 C35 C31 119.5(5) . . ?
O12 C35 Gd2 53.8(3) . 2_655 ?
O12 C35 O11 122.1(5) . . ?
O12 C35 C31 118.2(5) . . ?
C31 C35 Gd2 161.8(3) . 2_655 ?
O13 C36 Gd1 60.3(3) . 3_665 ?
O13 C36 O14 121.4(5) . . ?
O13 C36 C33 120.3(4) . . ?
O14 C36 Gd1 61.9(3) . 3_665 ?
O14 C36 C33 118.2(5) . . ?
C33 C36 Gd1 168.3(4) . 3_665 ?
C38 C37 O15 124.6(5) . . ?
C38 C37 C42 119.1(5) . . ?
C42 C37 O15 116.3(5) . . ?
C37 C38 H38 118.5 . . ?
N3 C38 C37 123.0(5) . . ?
N3 C38 H38 118.5 . . ?
C40 N3 C38 117.1(5) . . ?
N3 C40 H40 118.4 . . ?
N3 C40 C41 123.2(6) . . ?
C41 C40 H40 118.4 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.7(6) . . ?
C42 C41 H41 120.1 . . ?
C37 C42 H42 121.1 . . ?
C41 C42 C37 117.8(6) . . ?
C41 C42 H42 121.1 . . ?
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 Gd2 3.9205(4) 2_655 ?
Gd1 O1 2.281(3) . ?
Gd1 O3 2.395(3) 2_645 ?
Gd1 O4 2.506(4) 2_645 ?
Gd1 O6 2.369(3) . ?
Gd1 O9 2.411(4) 2_655 ?
Gd1 O11 2.359(3) . ?
Gd1 O13 2.435(3) 3_665 ?
Gd1 O14 2.471(3) 3_665 ?
Gd1 C8 2.818(5) 2_645 ?
Gd1 C36 2.799(5) 3_665 ?
Gd2 O2 2.323(4) . ?
Gd2 O6 2.577(3) 2_645 ?
Gd2 O7 2.469(3) 2_645 ?
Gd2 O8 2.327(4) . ?
Gd2 O11 2.769(3) 2_645 ?
Gd2 O12 2.424(3) 2_645 ?
Gd2 O16 2.450(3) . ?
Gd2 O17 2.317(4) . ?
Gd2 O18 2.467(4) . ?
Gd2 C21 2.884(5) 2_645 ?
Gd2 C35 2.943(5) 2_645 ?
O1 C7 1.247(6) . ?
O2 C7 1.242(6) . ?
O3 C8 1.269(6) . ?
O4 C8 1.252(6) . ?
O5 C1 1.396(6) . ?
O5 C9 1.369(6) . ?
O6 C21 1.275(6) . ?
O7 C21 1.237(6) . ?
O8 C22 1.258(6) . ?
O9 C22 1.246(6) . ?
O10 C15 1.410(6) . ?
O10 C23 1.387(6) . ?
O11 C35 1.272(6) . ?
O12 C35 1.248(6) . ?
O13 C36 1.256(6) . ?
O14 C36 1.260(6) . ?
O15 C29 1.392(6) . ?
O15 C37 1.380(6) . ?
O16 H16A 0.8201 . ?
O16 H16B 0.8201 . ?
O17 H17A 0.8203 . ?
O17 H17B 0.8200 . ?
O18 H18A 0.8201 . ?
O18 H18B 0.8199 . ?
C1 C2 1.365(7) . ?
C1 C6 1.383(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(7) . ?
C3 C4 1.382(7) . ?
C3 C7 1.490(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(7) . ?
C5 C6 1.391(7) . ?
C5 C8 1.481(7) . ?
C6 H6 0.9300 . ?
C9 C10 1.356(7) . ?
C9 C14 1.374(8) . ?
C10 H10 0.9300 . ?
C10 N1 1.329(7) . ?
N1 C12 1.318(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.376(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.368(7) . ?
C15 C20 1.367(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(7) . ?
C17 C18 1.381(7) . ?
C17 C21 1.502(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.385(7) . ?
C19 C20 1.375(7) . ?
C19 C22 1.501(7) . ?
C20 H20 0.9300 . ?
C23 C24 1.366(8) . ?
C23 C28 1.379(8) . ?
C24 H24 0.9300 . ?
C24 N2 1.340(8) . ?
N2 C26 1.327(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.357(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.372(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.373(7) . ?
C29 C34 1.375(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.381(7) . ?
C31 C32 1.386(7) . ?
C31 C35 1.507(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.390(6) . ?
C33 C34 1.386(7) . ?
C33 C36 1.501(7) . ?
C34 H34 0.9300 . ?
C37 C38 1.366(7) . ?
C37 C42 1.373(7) . ?
C38 H38 0.9300 . ?
C38 N3 1.336(7) . ?
N3 C40 1.319(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.363(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.363(8) . ?
C42 H42 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O16 H16A O14 0.82 2.32 3.066(5) 151.1 3_665 yes
O16 H16B O3 0.82 1.96 2.688(5) 147.1 2_645 yes
O17 H17A N1 0.82 1.86 2.670(6) 168.1 2_745 yes
O17 H17B N3 0.82 1.92 2.737(6) 173.5 1_655 yes
O18 H18B N2 0.82 2.06 2.882(8) 175.2 3_766 yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O1 C7 O2 -30.2(17) . . . . ?
Gd1 O1 C7 C3 149.8(11) . . . . ?
Gd1 O3 C8 O4 -1.4(6) 2_655 . . . ?
Gd1 O3 C8 C5 178.5(4) 2_655 . . . ?
Gd1 O4 C8 O3 1.4(5) 2_655 . . . ?
Gd1 O4 C8 C5 -178.6(5) 2_655 . . . ?
Gd1 O6 C21 Gd2 -124.1(7) . . . 2_655 ?
Gd1 O6 C21 O7 -114.7(7) . . . . ?
Gd1 O6 C21 C17 67.3(9) . . . . ?
Gd1 O9 C22 O8 -13.9(7) 2_645 . . . ?
Gd1 O9 C22 C19 163.5(3) 2_645 . . . ?
Gd1 O11 C35 Gd2 98.4(4) . . . 2_655 ?
Gd1 O11 C35 O12 86.0(6) . . . . ?
Gd1 O11 C35 C31 -99.1(5) . . . . ?
Gd1 O13 C36 O14 10.7(5) 3_665 . . . ?
Gd1 O13 C36 C33 -166.6(4) 3_665 . . . ?
Gd1 O14 C36 O13 -10.5(5) 3_665 . . . ?
Gd1 O14 C36 C33 166.8(4) 3_665 . . . ?
Gd2 O6 C21 O7 9.4(5) 2_655 . . . ?
Gd2 O6 C21 C17 -168.6(4) 2_655 . . . ?
Gd2 O7 C21 O6 -9.9(5) 2_655 . . . ?
Gd2 O7 C21 C17 168.1(4) 2_655 . . . ?
Gd2 O8 C22 O9 -46.5(12) . . . . ?
Gd2 O8 C22 C19 136.1(7) . . . . ?
Gd2 O11 C35 O12 -12.3(5) 2_655 . . . ?
Gd2 O11 C35 C31 162.6(4) 2_655 . . . ?
Gd2 O12 C35 O11 14.4(5) 2_655 . . . ?
Gd2 O12 C35 C31 -160.6(4) 2_655 . . . ?
O5 C1 C2 C3 -176.7(5) . . . . ?
O5 C1 C6 C5 179.6(5) . . . . ?
O5 C9 C10 N1 -179.6(5) . . . . ?
O5 C9 C14 C13 -179.8(5) . . . . ?
O10 C15 C16 C17 -175.9(5) . . . . ?
O10 C15 C20 C19 174.6(5) . . . . ?
O10 C23 C24 N2 177.7(5) . . . . ?
O10 C23 C28 C27 -178.1(6) . . . . ?
O15 C29 C30 C31 -172.9(5) . . . . ?
O15 C29 C34 C33 173.4(5) . . . . ?
O15 C37 C38 N3 -180.0(5) . . . . ?
O15 C37 C42 C41 -179.3(5) . . . . ?
C1 O5 C9 C10 -151.4(5) . . . . ?
C1 O5 C9 C14 31.9(8) . . . . ?
C1 C2 C3 C4 -3.0(8) . . . . ?
C1 C2 C3 C7 176.6(5) . . . . ?
C2 C1 C6 C5 0.5(9) . . . . ?
C2 C3 C4 C5 0.6(8) . . . . ?
C2 C3 C7 O1 -161.5(5) . . . . ?
C2 C3 C7 O2 18.5(8) . . . . ?
C3 C4 C5 C6 2.4(8) . . . . ?
C3 C4 C5 C8 -174.9(5) . . . . ?
C4 C3 C7 O1 18.1(7) . . . . ?
C4 C3 C7 O2 -161.9(5) . . . . ?
C4 C5 C6 C1 -2.9(9) . . . . ?
C4 C5 C8 O3 8.0(8) . . . . ?
C4 C5 C8 O4 -172.0(5) . . . . ?
C6 C1 C2 C3 2.4(9) . . . . ?
C6 C5 C8 O3 -169.3(5) . . . . ?
C6 C5 C8 O4 10.7(8) . . . . ?
C7 C3 C4 C5 -179.0(5) . . . . ?
C8 C5 C6 C1 174.4(5) . . . . ?
C9 O5 C1 C2 -137.0(5) . . . . ?
C9 O5 C1 C6 43.9(8) . . . . ?
C9 C10 N1 C12 -0.9(9) . . . . ?
C10 C9 C14 C13 3.6(9) . . . . ?
C10 N1 C12 C13 3.5(10) . . . . ?
N1 C12 C13 C14 -2.5(10) . . . . ?
C12 C13 C14 C9 -1.2(9) . . . . ?
C14 C9 C10 N1 -2.7(9) . . . . ?
C15 O10 C23 C24 11.5(8) . . . . ?
C15 O10 C23 C28 -169.8(5) . . . . ?
C15 C16 C17 C18 0.5(8) . . . . ?
C15 C16 C17 C21 -179.5(5) . . . . ?
C16 C15 C20 C19 0.2(8) . . . . ?
C16 C17 C18 C19 1.5(8) . . . . ?
C16 C17 C21 Gd2 73(2) . . . 2_655 ?
C16 C17 C21 O6 175.2(5) . . . . ?
C16 C17 C21 O7 -2.8(7) . . . . ?
C17 C18 C19 C20 -2.7(8) . . . . ?
C17 C18 C19 C22 173.2(5) . . . . ?
C18 C17 C21 Gd2 -107(2) . . . 2_655 ?
C18 C17 C21 O6 -4.8(8) . . . . ?
C18 C17 C21 O7 177.2(5) . . . . ?
C18 C19 C20 C15 1.8(8) . . . . ?
C18 C19 C22 O8 13.7(7) . . . . ?
C18 C19 C22 O9 -163.8(5) . . . . ?
C20 C15 C16 C17 -1.4(8) . . . . ?
C20 C19 C22 O8 -170.5(5) . . . . ?
C20 C19 C22 O9 12.0(7) . . . . ?
C21 C17 C18 C19 -178.5(5) . . . . ?
C22 C19 C20 C15 -174.1(5) . . . . ?
C23 O10 C15 C16 -118.2(5) . . . . ?
C23 O10 C15 C20 67.3(7) . . . . ?
C23 C24 N2 C26 0.5(9) . . . . ?
C24 C23 C28 C27 0.7(9) . . . . ?
C24 N2 C26 C27 0.1(11) . . . . ?
N2 C26 C27 C28 -0.3(12) . . . . ?
C26 C27 C28 C23 -0.1(11) . . . . ?
C28 C23 C24 N2 -0.9(9) . . . . ?
C29 O15 C37 C38 12.7(8) . . . . ?
C29 O15 C37 C42 -170.0(5) . . . . ?
C29 C30 C31 C32 -0.3(8) . . . . ?
C29 C30 C31 C35 176.3(5) . . . . ?
C30 C29 C34 C33 -0.1(8) . . . . ?
C30 C31 C32 C33 -1.1(8) . . . . ?
C30 C31 C35 Gd2 -28.0(15) . . . 2_655 ?
C30 C31 C35 O11 -144.1(5) . . . . ?
C30 C31 C35 O12 31.0(7) . . . . ?
C31 C32 C33 C34 1.9(8) . . . . ?
C31 C32 C33 C36 179.0(5) . . . . ?
C32 C31 C35 Gd2 148.5(10) . . . 2_655 ?
C32 C31 C35 O11 32.5(7) . . . . ?
C32 C31 C35 O12 -152.4(5) . . . . ?
C32 C33 C34 C29 -1.3(8) . . . . ?
C32 C33 C36 Gd1 -93.1(18) . . . 3_665 ?
C32 C33 C36 O13 -3.5(8) . . . . ?
C32 C33 C36 O14 179.2(5) . . . . ?
C34 C29 C30 C31 1.0(8) . . . . ?
C34 C33 C36 Gd1 84.1(19) . . . 3_665 ?
C34 C33 C36 O13 173.7(5) . . . . ?
C34 C33 C36 O14 -3.6(8) . . . . ?
C35 C31 C32 C33 -177.5(5) . . . . ?
C36 C33 C34 C29 -178.5(5) . . . . ?
C37 O15 C29 C30 -128.5(5) . . . . ?
C37 O15 C29 C34 57.7(7) . . . . ?
C37 C38 N3 C40 -1.2(9) . . . . ?
C38 C37 C42 C41 -1.8(9) . . . . ?
C38 N3 C40 C41 -1.3(9) . . . . ?
N3 C40 C41 C42 2.2(10) . . . . ?
C40 C41 C42 C37 -0.5(9) . . . . ?
C42 C37 C38 N3 2.7(9) . . . . ?
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 0.500 0.000 1.000 253 83 '2 H2O'
2 0.000 0.500 0.500 253 83 '2 H2O'
