#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:07:35 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256036 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/81/1558113.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_1558113
loop_
_publ_author_name
'Mendes, Ricardo F.'
'Barbosa, Paula'
'Domingues, Eddy M.'
'Silva, Patrícia'
'Figueiredo, Filipe'
'Almeida Paz, Filipe A.'
_publ_section_title
;
 Enhanced proton conductivity in a layered coordination polymer.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              6305
_journal_page_last               6311
_journal_paper_doi               10.1039/d0sc01762k
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C6 H20.8 Gd2 N2 O19.4 P6'
_chemical_formula_weight         931.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             '26 February 2019'
_audit_creation_method           'SHELXL-2018/3, manual editing plus enCIFer'
_audit_update_record
;
2019-10-18 deposited with the CCDC.	2020-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                98.371(7)
_cell_angle_beta                 106.552(6)
_cell_angle_gamma                90.234(6)
_cell_formula_units_Z            2
_cell_length_a                   9.7560(17)
_cell_length_b                   10.186(2)
_cell_length_c                   12.840(3)
_cell_measurement_reflns_used    7109
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.42
_cell_volume                     1208.7(4)
_computing_cell_refinement       'SAINT V8.37a   (Bruker, 2015)'
_computing_data_collection       'APEX3 2016.9-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37a   (Bruker, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.868
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'Bruker D8 QUEST '
_diffrn_measurement_method       'ω / φ scans'
_diffrn_radiation_monochromator  'Multi-layer X-ray mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_av_unetI/netI     0.1165
_diffrn_reflns_Laue_measured_fraction_full 0.868
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13319
_diffrn_reflns_point_group_measured_fraction_full 0.868
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.339
_diffrn_reflns_theta_min         3.639
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    5.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
  SADABS-2016/2
  Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
  J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.560
_exptl_crystal_description       Plate
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   0.0917
_exptl_transmission_factor_min   0.0565
_refine_diff_density_max         4.745
_refine_diff_density_min         -2.328
_refine_diff_density_rms         0.475
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         3814
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.1526
_refine_ls_R_factor_gt           0.1075
_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)+(0.0205P)²+261.3456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2641
_refine_ls_wR_factor_ref         0.2833
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2578
_reflns_number_total             3814
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc01762k2.cif
_cod_data_source_block           2sc
_cod_depositor_comments
;Adding full bibliography for 1558113.cif.

 Adding full bibliography for 1558113.cif.
;
_cod_original_cell_volume        1208.6(4)
_cod_original_formula_sum        'C6 H20.80 Gd2 N2 O19.40 P6'
_cod_database_code               1558113
_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_min   0.649
_shelx_estimated_absorpt_t_max   0.891
_exptl_absorpt_special_details
;
?
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.43729(16) 0.92186(16) 0.61560(14) 0.0182(5) Uani 1 1 d . U . . .
Gd2 Gd 0.06218(16) 0.37937(16) 0.38290(14) 0.0184(5) Uani 1 1 d . U . . .
P1 P 0.2823(9) 0.5861(8) 0.5405(7) 0.0171(19) Uani 1 1 d . U . . .
P2 P 0.7092(9) 0.7244(9) 0.7861(8) 0.023(2) Uani 1 1 d . U . . .
P3 P 0.5110(10) 0.2604(10) 0.7681(8) 0.029(2) Uani 1 1 d . U . . .
P4 P 0.2153(8) 1.0713(8) 0.4597(7) 0.0154(18) Uani 1 1 d . U . . .
P5 P -0.0024(10) 0.6650(10) 0.2273(9) 0.031(2) Uani 1 1 d . U . . .
P6 P -0.2129(9) 1.1186(9) 0.2099(8) 0.022(2) Uani 1 1 d . U . . .
O1 O 0.328(2) 0.723(2) 0.5269(18) 0.017(5) Uani 1 1 d . U . . .
O2 O 0.127(2) 0.571(2) 0.5373(18) 0.019(5) Uani 1 1 d . U . . .
O3 O 0.307(2) 0.474(2) 0.4570(18) 0.018(5) Uani 1 1 d . U . . .
O4 O 0.602(3) 0.795(2) 0.711(2) 0.032(6) Uani 1 1 d . U . . .
O5 O 0.749(3) 0.796(3) 0.905(2) 0.034(6) Uani 1 1 d . U . . .
H5 H 0.681870 0.843230 0.914156 0.051 Uiso 1 1 calc R U . . .
O6 O 0.849(2) 0.704(2) 0.761(2) 0.026(6) Uani 1 1 d . U . . .
O7 O 0.645(3) 0.291(3) 0.866(2) 0.041(7) Uani 1 1 d . U . . .
H7 H 0.697023 0.349935 0.854689 0.062 Uiso 1 1 calc R U . . .
O8 O 0.385(3) 0.301(3) 0.809(3) 0.054(8) Uani 1 1 d . U . . .
O9 O 0.510(3) 0.118(3) 0.712(3) 0.049(8) Uani 1 1 d . U . . .
O10 O 0.373(2) 1.062(2) 0.4696(18) 0.015(5) Uani 1 1 d . U . . .
O11 O 0.192(2) 0.9914(19) 0.5450(16) 0.012(4) Uani 1 1 d . U . . .
O12 O 0.171(2) 1.213(2) 0.4735(19) 0.023(5) Uani 1 1 d . U . . .
O13 O 0.004(3) 0.549(2) 0.281(2) 0.028(6) Uani 1 1 d . U . . .
O14 O -0.139(4) 0.656(3) 0.128(3) 0.061(9) Uani 1 1 d . U . . .
H14 H -0.121837 0.694236 0.079323 0.092 Uiso 1 1 calc R U . . .
O15 O 0.122(3) 0.703(3) 0.192(3) 0.055(8) Uani 1 1 d . U . . .
O16 O -0.257(3) 1.140(3) 0.086(2) 0.032(6) Uani 1 1 d . U . . .
H16 H -0.345444 1.149838 0.064221 0.049 Uiso 1 1 calc R U . . .
O17 O -0.350(2) 1.106(2) 0.2425(19) 0.024(5) Uani 1 1 d . U . . .
O18 O -0.105(2) 1.217(2) 0.283(2) 0.026(6) Uani 1 1 d . U . . .
N1 N 0.529(3) 0.506(3) 0.689(2) 0.023(7) Uani 1 1 d . U . . .
H1 H 0.561816 0.535938 0.628541 0.027 Uiso 1 1 calc R U . . .
N2 N -0.030(3) 0.940(3) 0.314(2) 0.021(6) Uani 1 1 d . U . . .
H2 H -0.061334 0.992348 0.374291 0.025 Uiso 1 1 calc R U . . .
C1 C 0.381(3) 0.562(3) 0.674(3) 0.020(7) Uani 1 1 d . U . . .
H1A H 0.392433 0.648219 0.723217 0.025 Uiso 1 1 calc R U . . .
H1B H 0.323159 0.501071 0.700497 0.025 Uiso 1 1 calc R U . . .
C2 C 0.635(4) 0.563(3) 0.788(3) 0.027(8) Uani 1 1 d . U . . .
H2A H 0.714028 0.501922 0.803561 0.033 Uiso 1 1 calc R U . . .
H2B H 0.591464 0.570312 0.849339 0.033 Uiso 1 1 calc R U . . .
C3 C 0.527(4) 0.357(3) 0.666(3) 0.026(8) Uani 1 1 d . U . . .
H3A H 0.615992 0.332441 0.646906 0.031 Uiso 1 1 calc R U . . .
H3B H 0.446382 0.327501 0.598815 0.031 Uiso 1 1 calc R U . . .
C4 C 0.117(4) 0.992(4) 0.321(3) 0.028(8) Uani 1 1 d . U . . .
H4A H 0.107889 1.057681 0.269391 0.033 Uiso 1 1 calc R U . . .
H4B H 0.171573 0.918060 0.296788 0.033 Uiso 1 1 calc R U . . .
C5 C -0.026(4) 0.794(3) 0.330(3) 0.025(8) Uani 1 1 d . U . . .
H5A H -0.117046 0.771577 0.345086 0.030 Uiso 1 1 calc R U . . .
H5B H 0.051503 0.788027 0.398480 0.030 Uiso 1 1 calc R U . . .
C6 C -0.138(4) 0.957(3) 0.204(3) 0.023(8) Uani 1 1 d . U . . .
H6A H -0.215517 0.887263 0.184487 0.027 Uiso 1 1 calc R U . . .
H6B H -0.088997 0.945307 0.145122 0.027 Uiso 1 1 calc R U . . .
O1W O 0.554(4) 0.826(4) 1.000(3) 0.052(10) Uiso 0.8 1 d . . P . .
O2W O 0.946(6) 0.174(6) 0.001(5) 0.066(16) Uiso 0.6 1 d . . 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'
P P 0.1023 0.0942 '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
_geom_angle_publ_flag
O9 Gd1 O4 100.2(10) 1_565 . ?
O9 Gd1 O1 169.8(10) 1_565 . ?
O4 Gd1 O1 83.9(8) . . ?
O9 Gd1 O17 83.6(10) 1_565 2_576 ?
O4 Gd1 O17 78.0(8) . 2_576 ?
O1 Gd1 O17 88.1(8) . 2_576 ?
O9 Gd1 O10 88.7(9) 1_565 2_676 ?
O4 Gd1 O10 78.8(8) . 2_676 ?
O1 Gd1 O10 101.3(8) . 2_676 ?
O17 Gd1 O10 153.9(8) 2_576 2_676 ?
O9 Gd1 O11 92.3(9) 1_565 . ?
O4 Gd1 O11 153.0(8) . . ?
O1 Gd1 O11 80.3(7) . . ?
O17 Gd1 O11 79.7(7) 2_576 . ?
O10 Gd1 O11 125.7(7) 2_676 . ?
O9 Gd1 O10 79.6(9) 1_565 . ?
O4 Gd1 O10 147.3(8) . . ?
O1 Gd1 O10 102.2(7) . . ?
O17 Gd1 O10 133.7(8) 2_576 . ?
O10 Gd1 O10 68.5(8) 2_676 . ?
O11 Gd1 O10 58.4(6) . . ?
O9 Gd1 P4 85.6(8) 1_565 . ?
O4 Gd1 P4 172.7(7) . . ?
O1 Gd1 P4 91.2(6) . . ?
O17 Gd1 P4 107.2(6) 2_576 . ?
O10 Gd1 P4 97.0(5) 2_676 . ?
O11 Gd1 P4 29.3(5) . . ?
O10 Gd1 P4 29.1(5) . . ?
O9 Gd1 Gd1 82.9(8) 1_565 2_676 ?
O4 Gd1 Gd1 113.4(6) . 2_676 ?
O1 Gd1 Gd1 104.3(5) . 2_676 ?
O17 Gd1 Gd1 163.7(6) 2_576 2_676 ?
O10 Gd1 Gd1 34.6(5) 2_676 2_676 ?
O11 Gd1 Gd1 91.7(4) . 2_676 ?
O10 Gd1 Gd1 33.9(5) . 2_676 ?
P4 Gd1 Gd1 62.60(16) . 2_676 ?
O18 Gd2 O13 101.6(9) 1_545 . ?
O18 Gd2 O12 84.8(8) 1_545 1_545 ?
O13 Gd2 O12 166.1(8) . 1_545 ?
O18 Gd2 O6 76.5(8) 1_545 2_666 ?
O13 Gd2 O6 81.5(9) . 2_666 ?
O12 Gd2 O6 88.1(8) 1_545 2_666 ?
O18 Gd2 O2 79.6(8) 1_545 2_566 ?
O13 Gd2 O2 91.0(8) . 2_566 ?
O12 Gd2 O2 102.4(8) 1_545 2_566 ?
O6 Gd2 O2 152.8(8) 2_666 2_566 ?
O18 Gd2 O3 153.0(8) 1_545 . ?
O13 Gd2 O3 89.5(8) . . ?
O12 Gd2 O3 79.7(8) 1_545 . ?
O6 Gd2 O3 81.0(8) 2_666 . ?
O2 Gd2 O3 125.3(7) 2_566 . ?
O18 Gd2 O2 146.8(8) 1_545 . ?
O13 Gd2 O2 81.6(8) . . ?
O12 Gd2 O2 99.9(8) 1_545 . ?
O6 Gd2 O2 136.1(7) 2_666 . ?
O2 Gd2 O2 67.3(8) 2_566 . ?
O3 Gd2 O2 58.7(7) . . ?
O18 Gd2 P1 173.5(6) 1_545 . ?
O13 Gd2 P1 83.6(6) . . ?
O12 Gd2 P1 91.0(6) 1_545 . ?
O6 Gd2 P1 108.4(6) 2_666 . ?
O2 Gd2 P1 96.6(6) 2_566 . ?
O3 Gd2 P1 29.3(5) . . ?
O2 Gd2 P1 29.5(5) . . ?
O18 Gd2 Gd2 114.2(6) 1_545 2_566 ?
O13 Gd2 Gd2 85.4(6) . 2_566 ?
O12 Gd2 Gd2 103.4(6) 1_545 2_566 ?
O6 Gd2 Gd2 164.6(6) 2_666 2_566 ?
O2 Gd2 Gd2 34.7(5) 2_566 2_566 ?
O3 Gd2 Gd2 91.0(5) . 2_566 ?
O2 Gd2 Gd2 32.6(5) . 2_566 ?
P1 Gd2 Gd2 61.94(16) . 2_566 ?
O1 P1 O2 114.2(13) . . ?
O1 P1 O3 114.9(13) . . ?
O2 P1 O3 106.2(12) . . ?
O1 P1 C1 106.3(14) . . ?
O2 P1 C1 105.2(14) . . ?
O3 P1 C1 109.6(15) . . ?
O1 P1 Gd2 130.6(9) . . ?
O2 P1 Gd2 54.4(9) . . ?
O3 P1 Gd2 51.9(8) . . ?
C1 P1 Gd2 123.1(11) . . ?
O4 P2 O6 116.4(14) . . ?
O4 P2 O5 112.1(16) . . ?
O6 P2 O5 104.8(14) . . ?
O4 P2 C2 109.4(16) . . ?
O6 P2 C2 107.5(16) . . ?
O5 P2 C2 106.1(16) . . ?
O8 P3 O9 117.7(18) . . ?
O8 P3 O7 107.2(18) . . ?
O9 P3 O7 109.8(17) . . ?
O8 P3 C3 110.7(18) . . ?
O9 P3 C3 103.3(17) . . ?
O7 P3 C3 107.9(17) . . ?
O12 P4 O10 112.7(13) . . ?
O12 P4 O11 114.1(13) . . ?
O10 P4 O11 104.5(12) . . ?
O12 P4 C4 107.5(15) . . ?
O10 P4 C4 107.2(15) . . ?
O11 P4 C4 110.6(14) . . ?
O12 P4 Gd1 131.0(10) . . ?
O10 P4 Gd1 52.4(8) . . ?
O11 P4 Gd1 52.1(8) . . ?
C4 P4 Gd1 121.5(12) . . ?
O13 P5 O15 118.6(18) . . ?
O13 P5 O14 110.5(17) . . ?
O15 P5 O14 109(2) . . ?
O13 P5 C5 102.1(16) . . ?
O15 P5 C5 108.9(17) . . ?
O14 P5 C5 107.2(19) . . ?
O18 P6 O17 115.3(14) . . ?
O18 P6 O16 113.9(14) . . ?
O17 P6 O16 107.5(13) . . ?
O18 P6 C6 109.5(15) . . ?
O17 P6 C6 107.6(15) . . ?
O16 P6 C6 102.2(15) . . ?
P1 O1 Gd1 145.3(13) . . ?
P1 O2 Gd2 150.4(14) . 2_566 ?
P1 O2 Gd2 96.1(10) . . ?
Gd2 O2 Gd2 112.7(8) 2_566 . ?
P1 O3 Gd2 98.8(10) . . ?
P2 O4 Gd1 172.4(16) . . ?
P2 O5 H5 109.5 . . ?
P2 O6 Gd2 139.9(15) . 2_666 ?
P3 O7 H7 109.5 . . ?
P3 O9 Gd1 162.4(19) . 1_545 ?
P4 O10 Gd1 147.6(13) . 2_676 ?
P4 O10 Gd1 98.5(10) . . ?
Gd1 O10 Gd1 111.5(8) 2_676 . ?
P4 O11 Gd1 98.6(9) . . ?
P4 O12 Gd2 144.8(14) . 1_565 ?
P5 O13 Gd2 168.5(16) . . ?
P5 O14 H14 109.5 . . ?
P6 O16 H16 109.5 . . ?
P6 O17 Gd1 143.8(14) . 2_576 ?
P6 O18 Gd2 174.9(16) . 1_565 ?
C2 N1 C3 114(3) . . ?
C2 N1 C1 114(3) . . ?
C3 N1 C1 114(3) . . ?
C2 N1 H1 104.4 . . ?
C3 N1 H1 104.4 . . ?
C1 N1 H1 104.4 . . ?
C4 N2 C5 110(3) . . ?
C4 N2 C6 111(3) . . ?
C5 N2 C6 111(2) . . ?
C4 N2 H2 108.2 . . ?
C5 N2 H2 108.2 . . ?
C6 N2 H2 108.2 . . ?
N1 C1 P1 117(2) . . ?
N1 C1 H1A 107.9 . . ?
P1 C1 H1A 107.9 . . ?
N1 C1 H1B 107.9 . . ?
P1 C1 H1B 107.9 . . ?
H1A C1 H1B 107.2 . . ?
N1 C2 P2 115(3) . . ?
N1 C2 H2A 108.4 . . ?
P2 C2 H2A 108.4 . . ?
N1 C2 H2B 108.4 . . ?
P2 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
N1 C3 P3 120(2) . . ?
N1 C3 H3A 107.3 . . ?
P3 C3 H3A 107.3 . . ?
N1 C3 H3B 107.3 . . ?
P3 C3 H3B 107.3 . . ?
H3A C3 H3B 106.9 . . ?
N2 C4 P4 113(2) . . ?
N2 C4 H4A 109.1 . . ?
P4 C4 H4A 109.1 . . ?
N2 C4 H4B 109.1 . . ?
P4 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
N2 C5 P5 122(2) . . ?
N2 C5 H5A 106.9 . . ?
P5 C5 H5A 106.9 . . ?
N2 C5 H5B 106.9 . . ?
P5 C5 H5B 106.9 . . ?
H5A C5 H5B 106.7 . . ?
N2 C6 P6 111(2) . . ?
N2 C6 H6A 109.3 . . ?
P6 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
P6 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
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 O9 2.19(3) 1_565 ?
Gd1 O4 2.26(3) . ?
Gd1 O1 2.27(2) . ?
Gd1 O17 2.27(2) 2_576 ?
Gd1 O10 2.42(2) 2_676 ?
Gd1 O11 2.456(19) . ?
Gd1 O10 2.46(2) . ?
Gd1 P4 3.075(8) . ?
Gd1 Gd1 4.034(3) 2_676 ?
Gd2 O18 2.28(2) 1_545 ?
Gd2 O13 2.29(2) . ?
Gd2 O12 2.29(2) 1_545 ?
Gd2 O6 2.31(2) 2_666 ?
Gd2 O2 2.37(2) 2_566 ?
Gd2 O3 2.44(2) . ?
Gd2 O2 2.51(2) . ?
Gd2 P1 3.064(9) . ?
Gd2 Gd2 4.062(3) 2_566 ?
P1 O1 1.51(2) . ?
P1 O2 1.52(2) . ?
P1 O3 1.52(2) . ?
P1 C1 1.77(3) . ?
P2 O4 1.48(3) . ?
P2 O6 1.50(2) . ?
P2 O5 1.53(3) . ?
P2 C2 1.80(4) . ?
P3 O8 1.50(3) . ?
P3 O9 1.52(3) . ?
P3 O7 1.53(3) . ?
P3 C3 1.79(4) . ?
P4 O12 1.51(2) . ?
P4 O10 1.51(2) . ?
P4 O11 1.52(2) . ?
P4 C4 1.83(4) . ?
P5 O13 1.45(3) . ?
P5 O15 1.48(3) . ?
P5 O14 1.55(3) . ?
P5 C5 1.79(4) . ?
P6 O18 1.47(2) . ?
P6 O17 1.52(2) . ?
P6 O16 1.58(3) . ?
P6 C6 1.81(3) . ?
O5 H5 0.8400 . ?
O7 H7 0.8400 . ?
O14 H14 0.8400 . ?
O16 H16 0.8400 . ?
N1 C2 1.44(4) . ?
N1 C3 1.51(4) . ?
N1 C1 1.52(4) . ?
N1 H1 1.0000 . ?
N2 C4 1.50(4) . ?
N2 C5 1.53(4) . ?
N2 C6 1.54(4) . ?
N2 H2 1.0000 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
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
O5 H5 O1W 0.84 1.91 2.53(5) 130.3 . yes
O7 H7 O15 0.84 2.07 2.59(4) 119.3 2_666 yes
O14 H14 O5 0.84 2.60 3.30(4) 141.7 1_454 yes
O16 H16 O1W 0.84 2.00 2.84(5) 175.0 2_576 yes
N1 H1 O3 1.00 1.90 2.81(4) 149.9 2_666 yes
N2 H2 O11 1.00 1.85 2.75(3) 147.6 2_576 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
O2 P1 O1 Gd1 99(2) . . . . ?
O3 P1 O1 Gd1 -138(2) . . . . ?
C1 P1 O1 Gd1 -17(3) . . . . ?
Gd2 P1 O1 Gd1 161.7(15) . . . . ?
O1 P1 O2 Gd2 -69(3) . . . 2_566 ?
O3 P1 O2 Gd2 164(2) . . . 2_566 ?
C1 P1 O2 Gd2 48(3) . . . 2_566 ?
Gd2 P1 O2 Gd2 168(3) . . . 2_566 ?
O1 P1 O2 Gd2 123.8(11) . . . . ?
O3 P1 O2 Gd2 -3.9(13) . . . . ?
C1 P1 O2 Gd2 -120.1(13) . . . . ?
O1 P1 O3 Gd2 -123.3(11) . . . . ?
O2 P1 O3 Gd2 4.0(13) . . . . ?
C1 P1 O3 Gd2 117.2(12) . . . . ?
O4 P2 O6 Gd2 -53(3) . . . 2_666 ?
O5 P2 O6 Gd2 -177(2) . . . 2_666 ?
C2 P2 O6 Gd2 70(3) . . . 2_666 ?
O8 P3 O9 Gd1 33(7) . . . 1_545 ?
O7 P3 O9 Gd1 156(6) . . . 1_545 ?
C3 P3 O9 Gd1 -90(7) . . . 1_545 ?
O12 P4 O10 Gd1 -77(3) . . . 2_676 ?
O11 P4 O10 Gd1 158(2) . . . 2_676 ?
C4 P4 O10 Gd1 41(3) . . . 2_676 ?
Gd1 P4 O10 Gd1 158(3) . . . 2_676 ?
O12 P4 O10 Gd1 125.1(12) . . . . ?
O11 P4 O10 Gd1 0.6(13) . . . . ?
C4 P4 O10 Gd1 -116.8(14) . . . . ?
O12 P4 O11 Gd1 -124.2(12) . . . . ?
O10 P4 O11 Gd1 -0.6(13) . . . . ?
C4 P4 O11 Gd1 114.4(14) . . . . ?
O10 P4 O12 Gd2 101(2) . . . 1_565 ?
O11 P4 O12 Gd2 -140(2) . . . 1_565 ?
C4 P4 O12 Gd2 -17(3) . . . 1_565 ?
Gd1 P4 O12 Gd2 160.2(15) . . . 1_565 ?
O15 P5 O13 Gd2 39(9) . . . . ?
O14 P5 O13 Gd2 165(8) . . . . ?
C5 P5 O13 Gd2 -81(8) . . . . ?
O18 P6 O17 Gd1 -51(3) . . . 2_576 ?
O16 P6 O17 Gd1 -179(2) . . . 2_576 ?
C6 P6 O17 Gd1 72(3) . . . 2_576 ?
C2 N1 C1 P1 141(3) . . . . ?
C3 N1 C1 P1 -85(3) . . . . ?
O1 P1 C1 N1 -87(3) . . . . ?
O2 P1 C1 N1 151(2) . . . . ?
O3 P1 C1 N1 38(3) . . . . ?
Gd2 P1 C1 N1 94(2) . . . . ?
C3 N1 C2 P2 148(2) . . . . ?
C1 N1 C2 P2 -78(3) . . . . ?
O4 P2 C2 N1 29(3) . . . . ?
O6 P2 C2 N1 -98(3) . . . . ?
O5 P2 C2 N1 150(3) . . . . ?
C2 N1 C3 P3 54(4) . . . . ?
C1 N1 C3 P3 -80(3) . . . . ?
O8 P3 C3 N1 52(3) . . . . ?
O9 P3 C3 N1 179(3) . . . . ?
O7 P3 C3 N1 -65(3) . . . . ?
C5 N2 C4 P4 -93(3) . . . . ?
C6 N2 C4 P4 144(2) . . . . ?
O12 P4 C4 N2 -84(3) . . . . ?
O10 P4 C4 N2 154(2) . . . . ?
O11 P4 C4 N2 41(3) . . . . ?
Gd1 P4 C4 N2 98(2) . . . . ?
C4 N2 C5 P5 -72(3) . . . . ?
C6 N2 C5 P5 51(3) . . . . ?
O13 P5 C5 N2 176(3) . . . . ?
O15 P5 C5 N2 50(3) . . . . ?
O14 P5 C5 N2 -68(3) . . . . ?
C4 N2 C6 P6 -87(3) . . . . ?
C5 N2 C6 P6 150(2) . . . . ?
O18 P6 C6 N2 34(3) . . . . ?
O17 P6 C6 N2 -92(2) . . . . ?
O16 P6 C6 N2 155(2) . . . . ?
