#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:27:22 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263703 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/07/1560756.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_1560756
loop_
_publ_author_name
'Thomas-Hargreaves, Lewis R.'
'Giansiracusa, Marcus J.'
'Gregson, Matthew'
'Zanda, Emanuele'
'O'Donnell, Felix'
'Wooles, Ashley J.'
'Chilton, Nicholas F.'
'Liddle, Stephen T.'
_publ_section_title
;
 Correlating axial and equatorial ligand field effects to the
 single-molecule magnet performances of a family of dysprosium
 bis-methanediide complexes
;
_journal_issue                   11
_journal_name_full               'Chemical Science'
_journal_page_first              3911
_journal_page_last               3920
_journal_paper_doi               10.1039/D1SC00238D
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C50 H40 Gd P4 S4, C12 H30 Na O6'
_chemical_formula_sum            'C62 H70 Gd Na O6 P4 S4'
_chemical_formula_weight         1343.54
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-02-26
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-12-18 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.508(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1998(4)
_cell_length_b                   30.9404(6)
_cell_length_c                   15.6211(5)
_cell_measurement_reflns_used    15465
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.1940
_cell_measurement_theta_min      2.7430
_cell_volume                     6428.1(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_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_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1428
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  25.00   1.00   17.50    --  -18.62 -99.00   0.00   45
  2  ω    -46.00  54.00   1.00   17.50    --  -18.62  37.00-120.00  100
  3  ω    -96.00 -35.00   1.00   17.50    --  -18.62-178.00  60.00   61
  4  ω    -49.00  42.00   1.00   17.50    --   20.02 -57.00 -30.00   91
  5  ω     -2.00  89.00   1.00   17.50    --   20.02  57.00 -30.00   91
  6  ω    -12.00  91.00   1.00   17.50    --   20.02  77.00-150.00  103
  7  ω     35.00  98.00   1.00   17.50    --   20.02 178.00 -60.00   63
  8  ω    -12.00  91.00   1.00   17.50    --   20.02  77.00  90.00  103
  9  ω    -92.00  55.00   1.00   17.50    --  -18.62   0.00  90.00  147
 10  ω    -93.00  31.00   1.00   17.50    --  -18.62 -19.00-120.00  124
 11  ω    -20.00  64.00   1.00   17.50    --   20.02 -99.00  90.00   84
 12  ω    -20.00  64.00   1.00   17.50    --   20.02 -99.00-180.00   84
 13  ω    -20.00  64.00   1.00   17.50    --   20.02 -99.00 -60.00   84
 14  ω     35.00  98.00   1.00   17.50    --   20.02 178.00-180.00   63
 15  ω    -20.00  20.00   1.00   17.50    --  -18.62 -99.00 -30.00   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0127613000
_diffrn_orient_matrix_UB_12      -0.0150808000
_diffrn_orient_matrix_UB_13      0.0364710000
_diffrn_orient_matrix_UB_21      -0.0089858000
_diffrn_orient_matrix_UB_22      0.0159621000
_diffrn_orient_matrix_UB_23      0.0288244000
_diffrn_orient_matrix_UB_31      -0.0509978000
_diffrn_orient_matrix_UB_32      -0.0066002000
_diffrn_orient_matrix_UB_33      -0.0136900000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1779
_diffrn_reflns_av_unetI/netI     0.0951
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            156285
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.666
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.21a (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       block
_exptl_crystal_F_000             2756
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.059
_refine_diff_density_max         1.867
_refine_diff_density_min         -1.417
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         14169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0633P)²+2.4810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1520
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9013
_reflns_number_total             14169
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc00238d2.cif
_cod_data_source_block           3Gd
_cod_depositor_comments
'Adding full bibliography for 1560749--1560758.cif.'
_cod_database_code               1560756
_manchester_internal_diff_code   astl312
_manchester_internal_stl_name    GDFO2
_manchester_internal_coll_client FO
_manchester_internal_coll_date   14/02/2018
_manchester_internal_process_date 26/02/2018
_manchester_internal_process_user LTH
_manchester_internal_solution_date 26/02/2018
_manchester_internal_solution_user LTH
_manchester_internal_refinement_date 26/02/2018
_manchester_internal_refinement_user LTH/AW
_manchester_internal_validation_date 26/02/2018
_manchester_internal_validation_user LTH/AW
_manchester_internal_archive_date 12/03/2018
_manchester_internal_archive_user AW
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'Gd P4 S4 C60 H60 O6 Na'
_chemical_oxdiff_usercomment     FO/STL
_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   0.926
_shelx_estimated_absorpt_t_min   0.744
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B), C53(H53A,H53B), C56(H56A,H56B), C57(H57A,H57B), C60(H60A,
 H60B), C61(H61A,H61B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
2.c Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C62(H62A,H62B,H62C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.919
_oxdiff_exptl_absorpt_empirical_full_min 0.599
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.52043(2) 0.36746(2) 0.31349(2) 0.03196(10) Uani 1 1 d . . . . .
S1 S 0.57880(10) 0.40274(5) 0.17458(10) 0.0351(3) Uani 1 1 d . . . . .
S2 S 0.61264(11) 0.31334(5) 0.45964(10) 0.0382(4) Uani 1 1 d . . . . .
S3 S 0.46755(11) 0.44437(4) 0.37917(10) 0.0376(3) Uani 1 1 d . . . . .
S4 S 0.42084(11) 0.29984(5) 0.19324(11) 0.0420(4) Uani 1 1 d . . . . .
P1 P 0.71696(10) 0.39424(4) 0.27344(10) 0.0294(3) Uani 1 1 d . . . . .
P2 P 0.73641(10) 0.34497(4) 0.45348(10) 0.0297(3) Uani 1 1 d . . . . .
P3 P 0.32835(11) 0.41924(4) 0.31625(10) 0.0328(3) Uani 1 1 d . . . . .
P4 P 0.30070(11) 0.33181(4) 0.20542(10) 0.0334(3) Uani 1 1 d . . . . .
C1 C 0.7056(4) 0.38264(16) 0.3725(4) 0.0314(13) Uani 1 1 d . . . . .
C2 C 0.7909(4) 0.44306(16) 0.2738(4) 0.0305(12) Uani 1 1 d . . . . .
C3 C 0.7743(4) 0.46720(19) 0.1945(4) 0.0426(15) Uani 1 1 d . . . . .
H3 H 0.721114 0.459611 0.139875 0.051 Uiso 1 1 calc R . . . .
C4 C 0.8358(5) 0.50248(19) 0.1953(5) 0.0527(18) Uani 1 1 d . . . . .
H4 H 0.823896 0.519030 0.141296 0.063 Uiso 1 1 calc R . . . .
C5 C 0.9134(5) 0.51336(19) 0.2737(4) 0.0479(16) Uani 1 1 d . . . . .
H5 H 0.955565 0.537192 0.273788 0.057 Uiso 1 1 calc R . . . .
C6 C 0.9299(4) 0.48975(18) 0.3522(4) 0.0427(15) Uani 1 1 d . . . . .
H6 H 0.983869 0.497296 0.406348 0.051 Uiso 1 1 calc R . . . .
C7 C 0.8683(4) 0.45486(18) 0.3529(4) 0.0383(14) Uani 1 1 d . . . . .
H7 H 0.879431 0.439114 0.407792 0.046 Uiso 1 1 calc R . . . .
C8 C 0.7836(4) 0.35312(16) 0.2319(4) 0.0307(12) Uani 1 1 d . . . . .
C9 C 0.7415(4) 0.31217(17) 0.2156(4) 0.0369(13) Uani 1 1 d . . . . .
H9 H 0.680113 0.306844 0.225279 0.044 Uiso 1 1 calc R . . . .
C10 C 0.7873(4) 0.27886(19) 0.1856(4) 0.0418(15) Uani 1 1 d . . . . .
H10 H 0.756455 0.251184 0.173359 0.050 Uiso 1 1 calc R . . . .
C11 C 0.8774(5) 0.28592(18) 0.1734(4) 0.0427(15) Uani 1 1 d . . . . .
H11 H 0.909651 0.263122 0.153580 0.051 Uiso 1 1 calc R . . . .
C12 C 0.9207(5) 0.3267(2) 0.1903(5) 0.0481(16) Uani 1 1 d . . . . .
H12 H 0.983005 0.331718 0.182186 0.058 Uiso 1 1 calc R . . . .
C13 C 0.8740(4) 0.36016(18) 0.2189(4) 0.0397(14) Uani 1 1 d . . . . .
H13 H 0.904047 0.388010 0.229656 0.048 Uiso 1 1 calc R . . . .
C14 C 0.7948(4) 0.36897(17) 0.5663(4) 0.0315(12) Uani 1 1 d . . . . .
C15 C 0.7883(4) 0.41368(18) 0.5766(4) 0.0423(15) Uani 1 1 d . . . . .
H15 H 0.759650 0.431427 0.524313 0.051 Uiso 1 1 calc R . . . .
C16 C 0.8233(5) 0.4321(2) 0.6626(4) 0.0516(17) Uani 1 1 d . . . . .
H16 H 0.818274 0.462475 0.669039 0.062 Uiso 1 1 calc R . . . .
C17 C 0.8657(5) 0.4067(2) 0.7393(4) 0.0487(16) Uani 1 1 d . . . . .
H17 H 0.888129 0.419357 0.798380 0.058 Uiso 1 1 calc R . . . .
C18 C 0.8752(5) 0.3626(2) 0.7294(4) 0.0497(17) Uani 1 1 d . . . . .
H18 H 0.907075 0.345132 0.781651 0.060 Uiso 1 1 calc R . . . .
C19 C 0.8381(4) 0.34380(19) 0.6432(4) 0.0410(14) Uani 1 1 d . . . . .
H19 H 0.842629 0.313391 0.637057 0.049 Uiso 1 1 calc R . . . .
C20 C 0.8261(4) 0.30375(17) 0.4484(4) 0.0317(13) Uani 1 1 d . . . . .
C21 C 0.8030(5) 0.25996(18) 0.4417(4) 0.0470(16) Uani 1 1 d . . . . .
H21 H 0.740158 0.250317 0.443305 0.056 Uiso 1 1 calc R . . . .
C22 C 0.8728(5) 0.23023(19) 0.4326(5) 0.0531(18) Uani 1 1 d . . . . .
H22 H 0.856823 0.200310 0.427988 0.064 Uiso 1 1 calc R . . . .
C23 C 0.9641(5) 0.24338(19) 0.4302(4) 0.0481(17) Uani 1 1 d . . . . .
H23 H 1.011163 0.222709 0.424742 0.058 Uiso 1 1 calc R . . . .
C24 C 0.9873(5) 0.2872(2) 0.4359(5) 0.0530(18) Uani 1 1 d . . . . .
H24 H 1.049674 0.296904 0.433066 0.064 Uiso 1 1 calc R . . . .
C25 C 0.9181(4) 0.31651(19) 0.4458(4) 0.0458(16) Uani 1 1 d . . . . .
H25 H 0.934465 0.346392 0.450898 0.055 Uiso 1 1 calc R . . . .
C26 C 0.3400(4) 0.36799(17) 0.2875(4) 0.0334(13) Uani 1 1 d . . . . .
C27 C 0.2590(4) 0.45365(16) 0.2195(4) 0.0366(14) Uani 1 1 d . . . . .
C28 C 0.1625(4) 0.46888(18) 0.2049(4) 0.0434(15) Uani 1 1 d . . . . .
H28 H 0.131459 0.463117 0.248615 0.052 Uiso 1 1 calc R . . . .
C29 C 0.1114(5) 0.49237(19) 0.1271(5) 0.0502(17) Uani 1 1 d . . . . .
H29 H 0.045544 0.502630 0.118193 0.060 Uiso 1 1 calc R . . . .
C30 C 0.1544(5) 0.5012(2) 0.0621(5) 0.0523(18) Uani 1 1 d . . . . .
H30 H 0.119072 0.517546 0.009109 0.063 Uiso 1 1 calc R . . . .
C31 C 0.2500(5) 0.4858(2) 0.0760(5) 0.0542(18) Uani 1 1 d . . . . .
H31 H 0.280273 0.491184 0.031607 0.065 Uiso 1 1 calc R . . . .
C32 C 0.3020(5) 0.46249(19) 0.1537(4) 0.0445(15) Uani 1 1 d . . . . .
H32 H 0.367919 0.452398 0.162488 0.053 Uiso 1 1 calc R . . . .
C33 C 0.2580(4) 0.42553(18) 0.3925(4) 0.0381(14) Uani 1 1 d . . . . .
C34 C 0.1812(5) 0.3965(2) 0.3864(5) 0.0557(19) Uani 1 1 d . . . . .
H34 H 0.168152 0.373196 0.344264 0.067 Uiso 1 1 calc R . . . .
C35 C 0.1233(6) 0.4014(2) 0.4413(6) 0.071(2) Uani 1 1 d . . . . .
H35 H 0.070984 0.381429 0.436997 0.085 Uiso 1 1 calc R . . . .
C36 C 0.1422(6) 0.4354(3) 0.5022(5) 0.068(2) Uani 1 1 d . . . . .
H36 H 0.102557 0.438689 0.539776 0.082 Uiso 1 1 calc R . . . .
C37 C 0.2171(5) 0.4644(2) 0.5093(5) 0.060(2) Uani 1 1 d . . . . .
H37 H 0.229547 0.487689 0.551429 0.072 Uiso 1 1 calc R . . . .
C38 C 0.2756(5) 0.45939(19) 0.4537(4) 0.0432(15) Uani 1 1 d . . . . .
H38 H 0.327792 0.479468 0.458226 0.052 Uiso 1 1 calc R . . . .
C39 C 0.2239(4) 0.35207(18) 0.0927(4) 0.0390(14) Uani 1 1 d . . . . .
C40 C 0.2630(6) 0.3556(2) 0.0234(5) 0.0593(19) Uani 1 1 d . . . . .
H40 H 0.329264 0.345607 0.033418 0.071 Uiso 1 1 calc R . . . .
C41 C 0.2063(7) 0.3736(2) -0.0614(5) 0.071(2) Uani 1 1 d . . . . .
H41 H 0.232614 0.374752 -0.109512 0.085 Uiso 1 1 calc R . . . .
C42 C 0.1124(7) 0.3895(2) -0.0737(5) 0.071(2) Uani 1 1 d . . . . .
H42 H 0.074067 0.402428 -0.130366 0.085 Uiso 1 1 calc R . . . .
C43 C 0.0729(6) 0.3869(2) -0.0054(6) 0.070(2) Uani 1 1 d . . . . .
H43 H 0.007334 0.397658 -0.015309 0.084 Uiso 1 1 calc R . . . .
C44 C 0.1285(5) 0.3685(2) 0.0785(5) 0.0569(19) Uani 1 1 d . . . . .
H44 H 0.101233 0.367176 0.125975 0.068 Uiso 1 1 calc R . . . .
C45 C 0.2214(4) 0.29063(16) 0.2295(4) 0.0346(13) Uani 1 1 d . . . . .
C46 C 0.1571(4) 0.26435(18) 0.1629(5) 0.0437(15) Uani 1 1 d . . . . .
H46 H 0.149750 0.268821 0.100682 0.052 Uiso 1 1 calc R . . . .
C47 C 0.1031(4) 0.23163(19) 0.1851(5) 0.0488(17) Uani 1 1 d . . . . .
H47 H 0.058470 0.214163 0.138352 0.059 Uiso 1 1 calc R . . . .
C48 C 0.1141(5) 0.2245(2) 0.2747(5) 0.0518(18) Uani 1 1 d . . . . .
H48 H 0.078250 0.201625 0.289881 0.062 Uiso 1 1 calc R . . . .
C49 C 0.1761(5) 0.25006(18) 0.3422(5) 0.0473(16) Uani 1 1 d . . . . .
H49 H 0.182391 0.245100 0.404005 0.057 Uiso 1 1 calc R . . . .
C50 C 0.2305(4) 0.28339(18) 0.3211(4) 0.0389(14) Uani 1 1 d . . . . .
H50 H 0.273400 0.301153 0.368265 0.047 Uiso 1 1 calc R . . . .
Na1 Na 0.49274(17) 0.13176(7) 0.29466(15) 0.0394(5) Uani 1 1 d . . . . .
O1 O 0.3317(3) 0.13961(13) 0.1749(3) 0.0494(11) Uani 1 1 d . . . . .
O2 O 0.5027(3) 0.18614(14) 0.1982(3) 0.0522(12) Uani 1 1 d . . . . .
O3 O 0.4837(3) 0.17387(12) 0.4169(3) 0.0408(10) Uani 1 1 d . . . . .
O4 O 0.6592(3) 0.14058(14) 0.4016(3) 0.0497(11) Uani 1 1 d . . . . .
O5 O 0.5318(4) 0.07133(15) 0.2226(3) 0.0621(13) Uani 1 1 d . . . . .
O6 O 0.4380(3) 0.06953(13) 0.3526(3) 0.0486(11) Uani 1 1 d . . . . .
C51 C 0.2446(5) 0.1306(2) 0.1956(5) 0.0536(18) Uani 1 1 d . . . . .
H51A H 0.247883 0.100879 0.218202 0.080 Uiso 1 1 calc GR . . . .
H51B H 0.184981 0.133921 0.140341 0.080 Uiso 1 1 calc GR . . . .
H51C H 0.240498 0.150705 0.242615 0.080 Uiso 1 1 calc GR . . . .
C52 C 0.3264(5) 0.1798(2) 0.1278(5) 0.060(2) Uani 1 1 d . . . . .
H52A H 0.313910 0.203694 0.164567 0.072 Uiso 1 1 calc R . . . .
H52B H 0.270173 0.178943 0.068394 0.072 Uiso 1 1 calc R . . . .
C53 C 0.4235(5) 0.1871(2) 0.1127(5) 0.0551(18) Uani 1 1 d . . . . .
H53A H 0.433778 0.164284 0.072335 0.066 Uiso 1 1 calc R . . . .
H53B H 0.422166 0.215434 0.082822 0.066 Uiso 1 1 calc R . . . .
C54 C 0.5928(5) 0.2047(2) 0.1952(5) 0.063(2) Uani 1 1 d . . . . .
H54A H 0.645244 0.202757 0.255841 0.094 Uiso 1 1 calc GR . . . .
H54B H 0.580991 0.235054 0.176980 0.094 Uiso 1 1 calc GR . . . .
H54C H 0.614392 0.188964 0.150837 0.094 Uiso 1 1 calc GR . . . .
C55 C 0.4132(5) 0.2085(2) 0.3993(5) 0.0562(18) Uani 1 1 d . . . . .
H55A H 0.432119 0.231151 0.364508 0.084 Uiso 1 1 calc GR . . . .
H55B H 0.413132 0.220502 0.457401 0.084 Uiso 1 1 calc GR . . . .
H55C H 0.345830 0.197767 0.363967 0.084 Uiso 1 1 calc GR . . . .
C56 C 0.5802(5) 0.1876(2) 0.4751(5) 0.0569(19) Uani 1 1 d . . . . .
H56A H 0.577470 0.196228 0.535255 0.068 Uiso 1 1 calc R . . . .
H56B H 0.601961 0.212892 0.448052 0.068 Uiso 1 1 calc R . . . .
C57 C 0.6528(5) 0.1517(2) 0.4872(4) 0.0496(16) Uani 1 1 d . . . . .
H57A H 0.719736 0.160672 0.529701 0.059 Uiso 1 1 calc R . . . .
H57B H 0.630558 0.126333 0.513697 0.059 Uiso 1 1 calc R . . . .
C58 C 0.7279(6) 0.1063(3) 0.4090(6) 0.084(3) Uani 1 1 d . . . . .
H58A H 0.706798 0.080821 0.435049 0.126 Uiso 1 1 calc GR . . . .
H58B H 0.795280 0.115101 0.448733 0.126 Uiso 1 1 calc GR . . . .
H58C H 0.728993 0.099133 0.348188 0.126 Uiso 1 1 calc GR . . . .
C59 C 0.5440(7) 0.0761(3) 0.1360(6) 0.092(3) Uani 1 1 d . . . . .
H59A H 0.480619 0.085958 0.090504 0.137 Uiso 1 1 calc GR . . . .
H59B H 0.562756 0.048160 0.116931 0.137 Uiso 1 1 calc GR . . . .
H59C H 0.596918 0.097290 0.141221 0.137 Uiso 1 1 calc GR . . . .
C60 C 0.4562(5) 0.0403(2) 0.2195(6) 0.068(2) Uani 1 1 d . . . . .
H60A H 0.467093 0.013430 0.189798 0.081 Uiso 1 1 calc R . . . .
H60B H 0.388898 0.051827 0.183489 0.081 Uiso 1 1 calc R . . . .
C61 C 0.4619(6) 0.0310(2) 0.3142(5) 0.067(2) Uani 1 1 d . . . . .
H61A H 0.413827 0.007772 0.313969 0.080 Uiso 1 1 calc R . . . .
H61B H 0.530458 0.021140 0.351173 0.080 Uiso 1 1 calc R . . . .
C62 C 0.4419(6) 0.0634(3) 0.4439(5) 0.078(2) Uani 1 1 d . . . . .
H62A H 0.507137 0.050970 0.480439 0.116 Uiso 1 1 calc GR . . . .
H62B H 0.388050 0.043619 0.444301 0.116 Uiso 1 1 calc GR . . . .
H62C H 0.433172 0.091223 0.470046 0.116 Uiso 1 1 calc GR . . . .
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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -33 -10 0.0742
5 33 10 0.0742
-20 1 6 0.0800
11 -30 -14 0.0421
-12 29 14 0.0540
3 -42 3 0.0547
-3 42 -3 0.0547
-7 2 22 0.0297
7 -2 -22 0.0297
9 -39 1 0.0537
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
S1 Gd1 S4 89.34(5) . . ?
S2 Gd1 S1 133.87(4) . . ?
S2 Gd1 S3 108.84(5) . . ?
S2 Gd1 S4 94.72(5) . . ?
S3 Gd1 S1 98.22(4) . . ?
S3 Gd1 S4 137.31(4) . . ?
C1 Gd1 S1 69.80(13) . . ?
C1 Gd1 S2 71.19(13) . . ?
C1 Gd1 S3 95.03(12) . . ?
C1 Gd1 S4 126.65(12) . . ?
C26 Gd1 S1 116.43(13) . . ?
C26 Gd1 S2 107.84(13) . . ?
C26 Gd1 S3 69.84(12) . . ?
C26 Gd1 S4 69.22(13) . . ?
C26 Gd1 C1 163.95(17) . . ?
P1 S1 Gd1 80.26(6) . . ?
P2 S2 Gd1 80.64(6) . . ?
P3 S3 Gd1 80.64(6) . . ?
P4 S4 Gd1 79.61(6) . . ?
C1 P1 S1 110.7(2) . . ?
C1 P1 C2 114.8(3) . . ?
C1 P1 C8 114.4(3) . . ?
C2 P1 S1 107.01(18) . . ?
C8 P1 S1 107.43(18) . . ?
C8 P1 C2 101.9(2) . . ?
C1 P2 S2 111.7(2) . . ?
C1 P2 C14 111.1(3) . . ?
C1 P2 C20 117.3(3) . . ?
C14 P2 S2 104.91(19) . . ?
C14 P2 C20 103.8(2) . . ?
C20 P2 S2 107.02(19) . . ?
C26 P3 S3 108.8(2) . . ?
C26 P3 C27 113.9(3) . . ?
C26 P3 C33 114.0(3) . . ?
C27 P3 S3 109.18(19) . . ?
C33 P3 S3 108.0(2) . . ?
C33 P3 C27 102.7(3) . . ?
C26 P4 S4 109.6(2) . . ?
C26 P4 C39 116.3(3) . . ?
C26 P4 C45 112.3(3) . . ?
C39 P4 S4 108.3(2) . . ?
C45 P4 S4 106.12(18) . . ?
C45 P4 C39 103.6(3) . . ?
P1 C1 Gd1 97.5(2) . . ?
P1 C1 P2 141.3(3) . . ?
P2 C1 Gd1 96.3(2) . . ?
C3 C2 P1 121.3(4) . . ?
C7 C2 P1 119.6(4) . . ?
C7 C2 C3 119.1(5) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.1(6) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(6) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.9(6) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.5(6) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 120.2(5) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C9 C8 P1 117.2(4) . . ?
C13 C8 P1 124.2(4) . . ?
C13 C8 C9 118.6(5) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.3(5) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.9(6) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.3(5) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.7(6) . . ?
C13 C12 H12 119.6 . . ?
C8 C13 C12 120.2(5) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 P2 119.3(4) . . ?
C19 C14 P2 121.6(4) . . ?
C19 C14 C15 118.9(5) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.3(5) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(6) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.7(6) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(6) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 C18 120.6(6) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 P2 122.4(4) . . ?
C25 C20 P2 119.0(4) . . ?
C25 C20 C21 118.6(5) . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.5(6) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.3(6) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.5(6) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 120.6 . . ?
C25 C24 C23 118.9(6) . . ?
C25 C24 H24 120.6 . . ?
C20 C25 C24 122.2(6) . . ?
C20 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
P3 C26 Gd1 99.1(2) . . ?
P4 C26 Gd1 100.1(2) . . ?
P4 C26 P3 144.7(4) . . ?
C28 C27 P3 123.1(5) . . ?
C28 C27 C32 118.3(6) . . ?
C32 C27 P3 118.4(4) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(6) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.2(6) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 120.7 . . ?
C31 C30 C29 118.6(6) . . ?
C31 C30 H30 120.7 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.7(7) . . ?
C32 C31 H31 119.6 . . ?
C27 C32 H32 119.6 . . ?
C31 C32 C27 120.8(6) . . ?
C31 C32 H32 119.6 . . ?
C34 C33 P3 119.0(5) . . ?
C38 C33 P3 121.8(5) . . ?
C38 C33 C34 119.1(6) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.5(7) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.6(7) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 120.9(7) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.3(7) . . ?
C38 C37 H37 120.3 . . ?
C33 C38 C37 120.5(6) . . ?
C33 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 P4 120.9(5) . . ?
C40 C39 C44 118.8(6) . . ?
C44 C39 P4 119.9(5) . . ?
C39 C40 H40 119.5 . . ?
C39 C40 C41 121.1(7) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 120.5 . . ?
C42 C41 C40 118.9(8) . . ?
C42 C41 H41 120.5 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.8(7) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.4(8) . . ?
C44 C43 H43 119.8 . . ?
C39 C44 C43 119.9(7) . . ?
C39 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C46 C45 P4 123.2(5) . . ?
C46 C45 C50 118.2(6) . . ?
C50 C45 P4 118.5(4) . . ?
C45 C46 H46 119.4 . . ?
C45 C46 C47 121.2(6) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.9(6) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.6(6) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.3(6) . . ?
C50 C49 H49 119.8 . . ?
C45 C50 H50 120.1 . . ?
C49 C50 C45 119.8(6) . . ?
C49 C50 H50 120.1 . . ?
O2 Na1 O1 71.08(16) . . ?
O2 Na1 O3 99.22(17) . . ?
O2 Na1 O4 95.86(17) . . ?
O2 Na1 O5 100.98(19) . . ?
O2 Na1 O6 161.68(18) . . ?
O3 Na1 O1 105.55(16) . . ?
O3 Na1 O4 71.98(15) . . ?
O3 Na1 O6 91.21(16) . . ?
O4 Na1 O1 166.37(18) . . ?
O5 Na1 O1 91.56(17) . . ?
O5 Na1 O3 156.91(18) . . ?
O5 Na1 O4 94.84(17) . . ?
O5 Na1 O6 72.56(17) . . ?
O6 Na1 O1 91.69(16) . . ?
O6 Na1 O4 101.70(16) . . ?
C51 O1 Na1 118.2(4) . . ?
C51 O1 C52 113.3(5) . . ?
C52 O1 Na1 110.6(4) . . ?
C53 O2 Na1 115.1(4) . . ?
C53 O2 C54 112.8(5) . . ?
C54 O2 Na1 125.6(4) . . ?
C55 O3 Na1 119.6(4) . . ?
C56 O3 Na1 111.7(3) . . ?
C56 O3 C55 110.7(4) . . ?
C57 O4 Na1 108.3(3) . . ?
C57 O4 C58 112.1(5) . . ?
C58 O4 Na1 117.1(4) . . ?
C59 O5 Na1 119.9(4) . . ?
C60 O5 Na1 104.5(4) . . ?
C60 O5 C59 112.0(6) . . ?
C61 O6 Na1 111.0(4) . . ?
C62 O6 Na1 126.1(4) . . ?
C62 O6 C61 112.2(5) . . ?
O1 C51 H51A 109.5 . . ?
O1 C51 H51B 109.5 . . ?
O1 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O1 C52 H52A 109.9 . . ?
O1 C52 H52B 109.9 . . ?
O1 C52 C53 109.1(5) . . ?
H52A C52 H52B 108.3 . . ?
C53 C52 H52A 109.9 . . ?
C53 C52 H52B 109.9 . . ?
O2 C53 C52 108.6(5) . . ?
O2 C53 H53A 110.0 . . ?
O2 C53 H53B 110.0 . . ?
C52 C53 H53A 110.0 . . ?
C52 C53 H53B 110.0 . . ?
H53A C53 H53B 108.4 . . ?
O2 C54 H54A 109.5 . . ?
O2 C54 H54B 109.5 . . ?
O2 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O3 C55 H55A 109.5 . . ?
O3 C55 H55B 109.5 . . ?
O3 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O3 C56 H56A 109.8 . . ?
O3 C56 H56B 109.8 . . ?
O3 C56 C57 109.3(5) . . ?
H56A C56 H56B 108.3 . . ?
C57 C56 H56A 109.8 . . ?
C57 C56 H56B 109.8 . . ?
O4 C57 C56 109.6(5) . . ?
O4 C57 H57A 109.8 . . ?
O4 C57 H57B 109.8 . . ?
C56 C57 H57A 109.8 . . ?
C56 C57 H57B 109.8 . . ?
H57A C57 H57B 108.2 . . ?
O4 C58 H58A 109.5 . . ?
O4 C58 H58B 109.5 . . ?
O4 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O5 C59 H59A 109.5 . . ?
O5 C59 H59B 109.5 . . ?
O5 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O5 C60 H60A 110.0 . . ?
O5 C60 H60B 110.0 . . ?
O5 C60 C61 108.6(6) . . ?
H60A C60 H60B 108.4 . . ?
C61 C60 H60A 110.0 . . ?
C61 C60 H60B 110.0 . . ?
O6 C61 C60 108.6(5) . . ?
O6 C61 H61A 110.0 . . ?
O6 C61 H61B 110.0 . . ?
C60 C61 H61A 110.0 . . ?
C60 C61 H61B 110.0 . . ?
H61A C61 H61B 108.3 . . ?
O6 C62 H62A 109.5 . . ?
O6 C62 H62B 109.5 . . ?
O6 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
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 S1 2.8013(15) . ?
Gd1 S2 2.7632(15) . ?
Gd1 S3 2.7962(14) . ?
Gd1 S4 2.8363(15) . ?
Gd1 C1 2.507(5) . ?
Gd1 C26 2.449(5) . ?
S1 P1 2.0445(19) . ?
S2 P2 2.043(2) . ?
S3 P3 2.029(2) . ?
S4 P4 2.038(2) . ?
P1 C1 1.650(6) . ?
P1 C2 1.838(5) . ?
P1 C8 1.834(5) . ?
P2 C1 1.663(5) . ?
P2 C14 1.822(6) . ?
P2 C20 1.824(6) . ?
P3 C26 1.672(5) . ?
P3 C27 1.829(6) . ?
P3 C33 1.814(6) . ?
P4 C26 1.646(5) . ?
P4 C39 1.826(6) . ?
P4 C45 1.825(6) . ?
C2 C3 1.394(7) . ?
C2 C7 1.384(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(7) . ?
C8 C13 1.385(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(7) . ?
C14 C19 1.383(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(7) . ?
C20 C25 1.378(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.372(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(8) . ?
C25 H25 0.9500 . ?
C27 C28 1.391(8) . ?
C27 C32 1.393(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(8) . ?
C33 C38 1.380(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.366(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.406(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(9) . ?
C39 C44 1.390(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.402(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.371(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.370(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.392(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(8) . ?
C45 C50 1.408(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.386(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.370(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.365(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.395(8) . ?
C50 H50 0.9500 . ?
Na1 O1 2.406(5) . ?
Na1 O2 2.295(5) . ?
Na1 O3 2.353(4) . ?
Na1 O4 2.384(5) . ?
Na1 O5 2.347(5) . ?
Na1 O6 2.372(5) . ?
O1 C51 1.412(7) . ?
O1 C52 1.431(7) . ?
O2 C53 1.414(7) . ?
O2 C54 1.418(7) . ?
O3 C55 1.426(7) . ?
O3 C56 1.418(7) . ?
O4 C57 1.414(7) . ?
O4 C58 1.419(8) . ?
O5 C59 1.431(8) . ?
O5 C60 1.428(8) . ?
O6 C61 1.429(7) . ?
O6 C62 1.421(8) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.497(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.481(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.481(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.0080 -32.9642 -9.9741 0.0695 -0.7687 0.6095
5.0080 32.9642 9.9741 -0.0695 0.7687 -0.6095
-19.9774 0.9477 6.1028 -0.0467 0.3705 0.9290
10.9733 -29.9273 -14.0557 0.0787 -0.9815 -0.1697
-11.9723 28.9262 14.0607 -0.0762 0.9746 0.2272
3.0570 -41.9552 2.9615 0.7797 -0.6118 0.0805
-3.0570 41.9552 -2.9615 -0.7797 0.6118 -0.0805
-6.9098 1.9535 22.0114 0.6851 0.7277 0.0382
6.9098 -1.9535 -22.0114 -0.6851 -0.7277 -0.0382
9.0459 -38.9426 0.9324 0.7367 -0.6760 -0.2171
