#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/57/2205718.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2205718
loop_
_publ_author_name
'Singh-Wilmot, Marvadeen A.'
'Kahwa, Ishenkumba A.'
'Lough, Alan J.'
_publ_section_title
;Octaaquatetrakis(μ₂-2,6-diformyl-4-methylphenolato)tetra-μ₃-hydroxo-tetraneodymium(III)
 trifluoromethanesulfonate butanol disolvate tetrahydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m970
_journal_page_last               m972
_journal_paper_doi               10.1107/S1600536805011785
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Nd4 (O H)4 (C9 H7 O3)4 (H2 O)8] (C F3 S O3)4, 2C4 H10 O, 4H2 O'
_chemical_formula_moiety
'C36 H48 Nd4 O24, 4C F3 O3 S, 2C4 H10 O, 4H2 O'
_chemical_formula_sum            'C48 H76 F12 Nd4 O42 S4'
_chemical_formula_weight         2258.29
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 117.3750(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.0937(4)
_cell_length_b                   24.6345(5)
_cell_length_c                   16.7428(3)
_cell_measurement_reflns_used    38049
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     8824.6(3)
_computing_cell_refinement       'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        DENZO--SMN
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 2001)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_av_sigmaI/netI    0.045
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38049
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.516
_exptl_absorpt_correction_T_max  0.517
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             4448
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.377
_refine_diff_density_min         -1.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.232
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         10085
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.232
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0486
_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)+141.614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1219
_reflns_number_gt                9158
_reflns_number_total             10085
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb6176.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2205718
_cod_database_fobs_code          2205718
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Nd1 0.465265(13) 0.106654(12) 0.329472(19) 0.01938(8) Uani d . 1 . . Nd
Nd2 0.414212(13) 0.224031(12) 0.171313(19) 0.01993(8) Uani d . 1 . . Nd
O1 0.41068(19) 0.1173(2) 0.4241(3) 0.0307(10) Uani d . 1 . . O
O2 0.36632(18) 0.16249(17) 0.2496(3) 0.0244(8) Uani d . 1 . . O
O3 0.30016(19) 0.21278(18) 0.0801(3) 0.0282(9) Uani d . 1 . . O
O4 0.3907(2) 0.30838(18) 0.0826(3) 0.0314(10) Uani d . 1 . . O
O5 0.5000 0.2967(2) 0.2500 0.0236(12) Uani d S 1 . . O
O6 0.5110(2) 0.02559(18) 0.4235(3) 0.0289(9) Uani d . 1 . . O
O7 0.5000 0.0363(2) 0.2500 0.0236(12) Uani d S 1 . . O
O8 0.48634(17) 0.20369(16) 0.3269(3) 0.0204(8) Uani d D 1 . . O
H8O 0.477(3) 0.221(3) 0.362(4) 0.024 Uiso d D 1 . . H
O9 0.43744(17) 0.12800(16) 0.1749(3) 0.0201(8) Uani d D 1 . . O
H9O 0.408(3) 0.107(3) 0.147(4) 0.024 Uiso d D 1 . . H
O10 0.3660(2) 0.28682(18) 0.2375(3) 0.0316(10) Uani d . 1 . . O
H10D 0.3921 0.2870 0.2922 0.038 Uiso d R 1 . . H
H10E 0.3300 0.2990 0.2048 0.038 Uiso d R 1 . . H
O11 0.3805(2) 0.2050(2) 0.0054(3) 0.0394(12) Uani d . 1 . . O
H11D 0.3444 0.1956 -0.0328 0.047 Uiso d R 1 . . H
H11E 0.4025 0.2229 -0.0122 0.047 Uiso d R 1 . . H
O12 0.3815(2) 0.03633(19) 0.2783(3) 0.0353(10) Uani d . 1 . . O
H12D 0.3501 0.0372 0.2275 0.042 Uiso d R 1 . . H
H12E 0.3808 0.0108 0.3111 0.042 Uiso d R 1 . . H
O13 0.5386(2) 0.1293(2) 0.4943(3) 0.0397(12) Uani d . 1 . . O
H13D 0.5637 0.1530 0.4945 0.048 Uiso d R 1 . . H
H13E 0.5628 0.1057 0.5291 0.048 Uiso d R 1 . . H
C1 0.3569(3) 0.1282(3) 0.4100(5) 0.0325(14) Uani d . 1 . . C
H1A 0.3482 0.1235 0.4594 0.039 Uiso calc R 1 . . H
C2 0.3059(3) 0.1473(3) 0.3277(4) 0.0322(14) Uani d . 1 . . C
C3 0.2481(3) 0.1506(4) 0.3272(5) 0.052(2) Uani d . 1 . . C
H3A 0.2460 0.1416 0.3809 0.062 Uiso calc R 1 . . H
C4 0.1937(4) 0.1661(5) 0.2532(6) 0.066(3) Uani d . 1 . . C
C5 0.1994(3) 0.1816(4) 0.1774(5) 0.051(2) Uani d . 1 . . C
H5A 0.1627 0.1920 0.1250 0.061 Uiso calc R 1 . . H
C6 0.2567(3) 0.1827(3) 0.1750(4) 0.0333(14) Uani d . 1 . . C
C7 0.3132(2) 0.1641(3) 0.2512(4) 0.0241(12) Uani d . 1 . . C
C8 0.1310(4) 0.1664(7) 0.2557(8) 0.110(6) Uani d . 1 . . C
H8A 0.1085 0.1326 0.2297 0.165 Uiso calc R 1 . . H
H8B 0.1059 0.1973 0.2209 0.165 Uiso calc R 1 . . H
H8C 0.1383 0.1696 0.3182 0.165 Uiso calc R 1 . . H
C9 0.2548(3) 0.2027(3) 0.0939(4) 0.0297(13) Uani d . 1 . . C
H9A 0.2145 0.2091 0.0453 0.036 Uiso calc R 1 . . H
C10 0.4050(3) 0.3568(3) 0.0964(4) 0.0297(13) Uani d . 1 . . C
H10A 0.3811 0.3811 0.0488 0.036 Uiso calc R 1 . . H
C11 0.4538(3) 0.3808(2) 0.1767(4) 0.0282(13) Uani d . 1 . . C
C12 0.4559(3) 0.4373(3) 0.1782(5) 0.0351(15) Uani d . 1 . . C
H12A 0.4256 0.4565 0.1277 0.042 Uiso calc R 1 . . H
C13 0.5000 0.4675(4) 0.2500 0.037(2) Uani d S 1 . . C
C14 0.5000 0.3492(3) 0.2500 0.0224(16) Uani d S 1 . . C
C15 0.5000 0.5289(4) 0.2500 0.052(3) Uani d S 1 . . C
H15A 0.5348 0.5421 0.3057 0.078 Uiso calc PR 0.50 . . H
H15B 0.4605 0.5421 0.2461 0.078 Uiso calc PR 0.50 . . H
H15C 0.5047 0.5421 0.1982 0.078 Uiso calc PR 0.50 . . H
C16 0.5184(3) -0.0225(3) 0.4109(4) 0.0318(14) Uani d . 1 . . C
H16A 0.5312 -0.0460 0.4613 0.038 Uiso calc R 1 . . H
C17 0.5097(3) -0.0473(3) 0.3271(4) 0.0313(13) Uani d . 1 . . C
C18 0.5119(4) -0.1043(3) 0.3262(5) 0.0454(19) Uani d . 1 . . C
H18A 0.5220 -0.1236 0.3803 0.054 Uiso calc R 1 . . H
C19 0.5000 -0.1329(4) 0.2500 0.066(4) Uani d S 1 . . C
C20 0.5000 -0.0162(4) 0.2500 0.0267(17) Uani d S 1 . . C
C21 0.5000 -0.1949(5) 0.2500 0.093(6) Uani d S 1 . . C
H21A 0.4909 -0.2081 0.1900 0.139 Uiso calc PR 0.50 . . H
H21B 0.4680 -0.2081 0.2659 0.139 Uiso calc PR 0.50 . . H
H21C 0.5411 -0.2081 0.2941 0.139 Uiso calc PR 0.50 . . H
S1 0.27660(7) 0.05256(7) 0.02594(11) 0.0335(3) Uani d D 1 . . S
F1 0.2857(5) -0.0507(3) 0.0067(7) 0.134(3) Uani d D 1 . . F
F2 0.2517(4) -0.0065(4) -0.1148(5) 0.122(3) Uani d D 1 . . F
F3 0.1926(3) -0.0224(3) -0.0528(5) 0.097(2) Uani d D 1 . . F
O14 0.2304(3) 0.0915(3) -0.0271(4) 0.0572(16) Uani d D 1 . . O
O15 0.3376(2) 0.0613(3) 0.0325(4) 0.0483(13) Uani d D 1 . . O
O16 0.2768(2) 0.0391(2) 0.1094(3) 0.0476(13) Uani d D 1 . . O
C22 0.2486(5) -0.0078(4) -0.0394(7) 0.070(3) Uani d D 1 . . C
S2 0.49436(19) 0.30529(19) 0.5037(3) 0.0431(12) Uani d PD 0.470(5) A 1 S
F4 0.4167(6) 0.2663(5) 0.5576(9) 0.074(4) Uani d PD 0.470(5) A 1 F
F5 0.4773(2) 0.3185(2) 0.6485(3) 0.0601(14) Uani d D 1 A 1 F
F6 0.4036(2) 0.3496(2) 0.5246(4) 0.0665(15) Uani d D 1 A 1 F
O17 0.5174(7) 0.3595(5) 0.5084(11) 0.071(4) Uani d PD 0.470(5) A 1 O
O18 0.4507(6) 0.2874(7) 0.4154(7) 0.057(4) Uani d PD 0.470(5) A 1 O
O19 0.5423(5) 0.2678(5) 0.5570(7) 0.049(3) Uani d PD 0.470(5) A 1 O
C23 0.4504(3) 0.3158(3) 0.5628(5) 0.052(2) Uani d D 1 A 1 C
S2* 0.43943(16) 0.25077(15) 0.5094(2) 0.0408(10) Uani d PD 0.530(5) A 2 S
F4* 0.4975(5) 0.3441(5) 0.5492(8) 0.075(3) Uani d PD 0.530(5) A 2 F
O17* 0.3889(5) 0.2310(5) 0.5244(9) 0.063(3) Uani d PD 0.530(5) A 2 O
O18* 0.4238(6) 0.2631(5) 0.4173(6) 0.048(3) Uani d PD 0.530(5) A 2 O
O19* 0.4972(4) 0.2230(4) 0.5565(6) 0.043(2) Uani d PD 0.530(5) A 2 O
O1W 0.2548(2) 0.1721(2) -0.1290(3) 0.0386(11) Uani d . 1 . . O
H1WA 0.2476 0.1483 -0.0990 0.046 Uiso d R 1 . . H
H1WB 0.2523 0.2053 -0.1198 0.046 Uiso d R 1 . . H
O2W 0.3784(2) 0.0492(2) -0.1131(3) 0.0474(13) Uani d . 1 . . O
H2WA 0.3670 0.0526 -0.0729 0.057 Uiso d R 1 . . H
H2WB 0.4143 0.0424 -0.1071 0.057 Uiso d R 1 . . H
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Nd Nd -0.1943 3.0179 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O9 Nd1 O9 . 2_655 73.58(15)
O9 Nd1 O8 . . 74.10(13)
O9 Nd1 O8 2_655 . 65.07(13)
O9 Nd1 O6 . . 133.07(14)
O9 Nd1 O6 2_655 . 92.30(14)
O8 Nd1 O6 . . 140.00(13)
O9 Nd1 O12 . . 90.07(14)
O9 Nd1 O12 2_655 . 141.03(15)
O8 Nd1 O12 . . 144.49(14)
O6 Nd1 O12 . . 73.17(15)
O9 Nd1 O1 . . 133.64(13)
O9 Nd1 O1 2_655 . 142.38(14)
O8 Nd1 O1 . . 94.75(14)
O6 Nd1 O1 . . 83.75(14)
O12 Nd1 O1 . . 73.23(16)
O9 Nd1 O2 . . 65.56(13)
O9 Nd1 O2 2_655 . 123.45(13)
O8 Nd1 O2 . . 67.26(13)
O6 Nd1 O2 . . 144.24(14)
O12 Nd1 O2 . . 77.28(15)
O1 Nd1 O2 . . 68.63(13)
O9 Nd1 O7 . . 65.45(12)
O9 Nd1 O7 2_655 . 65.14(12)
O8 Nd1 O7 . . 122.28(13)
O6 Nd1 O7 . . 68.00(13)
O12 Nd1 O7 . . 75.90(13)
O1 Nd1 O7 . . 142.97(15)
O2 Nd1 O7 . . 123.24(10)
O9 Nd1 O13 . . 145.25(14)
O9 Nd1 O13 2_655 . 77.86(14)
O8 Nd1 O13 . . 76.16(15)
O6 Nd1 O13 . . 66.67(16)
O12 Nd1 O13 . . 124.69(15)
O1 Nd1 O13 . . 66.21(15)
O2 Nd1 O13 . . 117.72(16)
O7 Nd1 O13 . . 118.76(12)
O9 Nd1 Nd2 . . 39.74(9)
O9 Nd1 Nd2 2_655 . 79.57(9)
O8 Nd1 Nd2 . . 39.95(9)
O6 Nd1 Nd2 . . 170.44(10)
O12 Nd1 Nd2 . . 110.15(11)
O1 Nd1 Nd2 . . 105.75(10)
O2 Nd1 Nd2 . . 44.07(9)
O7 Nd1 Nd2 . . 103.70(8)
O13 Nd1 Nd2 . . 115.82(12)
O9 Nd1 Nd1 . 2_655 39.79(9)
O9 Nd1 Nd1 2_655 2_655 39.34(9)
O8 Nd1 Nd1 . 2_655 79.82(9)
O6 Nd1 Nd1 . 2_655 103.85(10)
O12 Nd1 Nd1 . 2_655 108.17(11)
O1 Nd1 Nd1 . 2_655 172.38(10)
O2 Nd1 Nd1 . 2_655 104.16(9)
O7 Nd1 Nd1 . 2_655 42.83(9)
O13 Nd1 Nd1 . 2_655 117.03(11)
Nd2 Nd1 Nd1 . 2_655 66.660(7)
O9 Nd1 Nd2 . 2_655 72.01(9)
O9 Nd1 Nd2 2_655 2_655 32.38(9)
O8 Nd1 Nd2 . 2_655 32.74(9)
O6 Nd1 Nd2 . 2_655 117.60(10)
O12 Nd1 Nd2 . 2_655 161.97(11)
O1 Nd1 Nd2 . 2_655 120.58(11)
O2 Nd1 Nd2 . 2_655 96.38(9)
O7 Nd1 Nd2 . 2_655 94.28(8)
O13 Nd1 Nd2 . 2_655 73.26(10)
Nd2 Nd1 Nd2 . 2_655 56.888(9)
Nd1 Nd1 Nd2 2_655 2_655 56.531(7)
O9 Nd2 O8 . . 74.27(13)
O9 Nd2 O8 . 2_655 65.45(13)
O8 Nd2 O8 . 2_655 74.31(15)
O9 Nd2 O4 . . 145.49(14)
O8 Nd2 O4 . . 132.36(14)
O8 Nd2 O4 2_655 . 97.66(14)
O9 Nd2 O3 . . 94.83(14)
O8 Nd2 O3 . . 133.19(13)
O8 Nd2 O3 2_655 . 142.48(14)
O4 Nd2 O3 . . 80.76(14)
O9 Nd2 O10 . . 138.36(14)
O8 Nd2 O10 . . 84.30(14)
O8 Nd2 O10 2_655 . 141.55(14)
O4 Nd2 O10 . . 73.63(16)
O3 Nd2 O10 . . 74.34(15)
O9 Nd2 O11 . . 78.62(14)
O8 Nd2 O11 . . 147.38(14)
O8 Nd2 O11 2_655 . 78.16(14)
O4 Nd2 O11 . . 68.20(16)
O3 Nd2 O11 . . 66.38(15)
O10 Nd2 O11 . . 128.31(14)
O9 Nd2 O5 . . 122.73(13)
O8 Nd2 O5 . . 65.60(11)
O8 Nd2 O5 2_655 . 65.51(12)
O4 Nd2 O5 . . 68.43(13)
O3 Nd2 O5 . . 142.44(14)
O10 Nd2 O5 . . 76.69(12)
O11 Nd2 O5 . . 117.42(13)
O9 Nd2 O2 . . 64.46(13)
O8 Nd2 O2 . . 66.59(12)
O8 Nd2 O2 2_655 . 122.49(13)
O4 Nd2 O2 . . 139.86(14)
O3 Nd2 O2 . . 67.70(13)
O10 Nd2 O2 . . 74.37(14)
O11 Nd2 O2 . . 116.69(16)
O5 Nd2 O2 . . 125.65(9)
O9 Nd2 Nd1 . . 39.51(9)
O8 Nd2 Nd1 . . 40.36(9)
O8 Nd2 Nd1 2_655 . 80.22(9)
O4 Nd2 Nd1 . . 172.71(10)
O3 Nd2 Nd1 . . 105.21(10)
O10 Nd2 Nd1 . . 103.65(11)
O11 Nd2 Nd1 . . 117.82(11)
O5 Nd2 Nd1 . . 104.45(8)
O2 Nd2 Nd1 . . 42.80(9)
O9 Nd2 Nd2 . 2_655 79.34(9)
O8 Nd2 Nd2 . 2_655 39.72(9)
O8 Nd2 Nd2 2_655 2_655 39.59(9)
O4 Nd2 Nd2 . 2_655 107.33(10)
O3 Nd2 Nd2 . 2_655 171.78(10)
O10 Nd2 Nd2 . 2_655 106.14(10)
O11 Nd2 Nd2 . 2_655 117.50(11)
O5 Nd2 Nd2 . 2_655 43.73(9)
O2 Nd2 Nd2 . 2_655 104.36(9)
Nd1 Nd2 Nd2 . 2_655 66.612(7)
O9 Nd2 Nd1 . 2_655 32.54(9)
O8 Nd2 Nd1 . 2_655 72.51(9)
O8 Nd2 Nd1 2_655 2_655 32.95(9)
O4 Nd2 Nd1 . 2_655 124.01(11)
O3 Nd2 Nd1 . 2_655 120.44(10)
O10 Nd2 Nd1 . 2_655 156.72(10)
O11 Nd2 Nd1 . 2_655 74.87(10)
O5 Nd2 Nd1 . 2_655 95.08(8)
O2 Nd2 Nd1 . 2_655 93.99(9)
Nd1 Nd2 Nd1 . 2_655 56.809(9)
Nd2 Nd2 Nd1 2_655 2_655 56.499(7)
C1 O1 Nd1 . . 135.6(4)
C7 O2 Nd1 . . 134.8(4)
C7 O2 Nd2 . . 131.8(4)
Nd1 O2 Nd2 . . 93.13(13)
C9 O3 Nd2 . . 136.9(4)
C10 O4 Nd2 . . 137.3(4)
C14 O5 Nd2 . . 133.73(9)
C14 O5 Nd2 . 2_655 133.73(9)
Nd2 O5 Nd2 . 2_655 92.53(18)
C16 O6 Nd1 . . 136.6(4)
C20 O7 Nd1 . . 132.83(9)
C20 O7 Nd1 . 2_655 132.83(9)
Nd1 O7 Nd1 . 2_655 94.35(19)
Nd2 O8 Nd2 . 2_655 100.69(15)
Nd2 O8 Nd1 . . 99.69(14)
Nd2 O8 Nd1 2_655 . 114.30(15)
Nd2 O8 H8O . . 111(5)
Nd2 O8 H8O 2_655 . 118(5)
Nd1 O8 H8O . . 111(5)
Nd1 O9 Nd2 . . 100.74(14)
Nd1 O9 Nd1 . 2_655 100.87(14)
Nd2 O9 Nd1 . 2_655 115.08(15)
Nd1 O9 H9O . . 102(5)
Nd2 O9 H9O . . 117(5)
Nd1 O9 H9O 2_655 . 116(5)
Nd2 O10 H10D . . 102.8
Nd2 O10 H10E . . 119.2
H10D O10 H10E . . 137.6
Nd2 O11 H11D . . 125.3
Nd2 O11 H11E . . 110.4
H11D O11 H11E . . 118.5
Nd1 O12 H12D . . 122.7
Nd1 O12 H12E . . 123.6
H12D O12 H12E . . 113.6
Nd1 O13 H13D . . 107.1
Nd1 O13 H13E . . 120.7
H13D O13 H13E . . 102.1
O1 C1 C2 . . 127.9(6)
O1 C1 H1A . . 116.1
C2 C1 H1A . . 116.1
C3 C2 C7 . . 120.8(6)
C3 C2 C1 . . 115.9(6)
C7 C2 C1 . . 123.2(5)
C4 C3 C2 . . 123.8(7)
C4 C3 H3A . . 118.1
C2 C3 H3A . . 118.1
C3 C4 C5 . . 116.3(7)
C3 C4 C8 . . 121.2(8)
C5 C4 C8 . . 122.4(8)
C4 C5 C6 . . 122.9(7)
C4 C5 H5A . . 118.5
C6 C5 H5A . . 118.5
C5 C6 C9 . . 115.7(6)
C5 C6 C7 . . 120.6(6)
C9 C6 C7 . . 123.7(5)
O2 C7 C2 . . 122.7(5)
O2 C7 C6 . . 122.0(5)
C2 C7 C6 . . 115.3(5)
C4 C8 H8A . . 109.5
C4 C8 H8B . . 109.5
H8A C8 H8B . . 109.5
C4 C8 H8C . . 109.5
H8A C8 H8C . . 109.5
H8B C8 H8C . . 109.5
O3 C9 C6 . . 127.0(5)
O3 C9 H9A . . 116.5
C6 C9 H9A . . 116.5
O4 C10 C11 . . 127.5(6)
O4 C10 H10A . . 116.2
C11 C10 H10A . . 116.2
C12 C11 C10 . . 115.8(6)
C12 C11 C14 . . 121.0(6)
C10 C11 C14 . . 123.2(6)
C11 C12 C13 . . 123.6(7)
C11 C12 H12A . . 118.2
C13 C12 H12A . . 118.2
C12 C13 C12 2_655 . 115.8(8)
C12 C13 C15 2_655 . 122.1(4)
C12 C13 C15 . . 122.1(4)
O5 C14 C11 . 2_655 122.5(4)
O5 C14 C11 . . 122.5(4)
C11 C14 C11 2_655 . 114.9(7)
C13 C15 H15A . . 109.5
C13 C15 H15B . . 109.5
H15A C15 H15B . . 109.5
C13 C15 H15C . . 109.5
H15A C15 H15C . . 109.5
H15B C15 H15C . . 109.5
O6 C16 C17 . . 127.0(6)
O6 C16 H16A . . 116.5
C17 C16 H16A . . 116.5
C18 C17 C20 . . 121.3(7)
C18 C17 C16 . . 116.1(6)
C20 C17 C16 . . 122.7(6)
C19 C18 C17 . . 122.1(7)
C19 C18 H18A . . 119.0
C17 C18 H18A . . 119.0
C18 C19 C18 . 2_655 118.0(10)
C18 C19 C21 . . 121.0(5)
C18 C19 C21 2_655 . 121.0(5)
O7 C20 C17 . 2_655 122.5(4)
O7 C20 C17 . . 122.5(4)
C17 C20 C17 2_655 . 115.0(8)
C19 C21 H21A . . 109.5
C19 C21 H21B . . 109.5
H21A C21 H21B . . 109.5
C19 C21 H21C . . 109.5
H21A C21 H21C . . 109.5
H21B C21 H21C . . 109.5
O14 S1 O16 . . 114.4(4)
O14 S1 O15 . . 115.1(4)
O16 S1 O15 . . 114.5(3)
O14 S1 C22 . . 102.2(4)
O16 S1 C22 . . 103.6(4)
O15 S1 C22 . . 104.9(4)
F2 C22 F3 . . 110.7(8)
F2 C22 F1 . . 104.6(9)
F3 C22 F1 . . 103.8(9)
F2 C22 S1 . . 113.7(7)
F3 C22 S1 . . 113.7(7)
F1 C22 S1 . . 109.4(7)
O19 S2 O17 . . 112.8(9)
O19 S2 O18 . . 116.4(8)
O17 S2 O18 . . 115.1(10)
O19 S2 C23 . . 105.4(5)
O17 S2 C23 . . 98.6(7)
O18 S2 C23 . . 106.1(7)
F5 C23 F6 . . 113.4(7)
F5 C23 F4 . . 95.3(7)
F6 C23 F4 . . 100.1(8)
F5 C23 S2 . . 120.7(5)
F6 C23 S2 . . 114.9(6)
F4 C23 S2 . . 107.8(7)
O19* S2* O17* . . 115.7(7)
O19* S2* O18* . . 113.7(7)
O17* S2* O18* . . 115.7(8)
H1WA O1W H1WB . . 121.4
H2WA O2W H2WB . . 128.4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Nd1 O9 . 2.414(4) y
Nd1 O9 2_655 2.436(4) y
Nd1 O8 . 2.448(4) y
Nd1 O6 . 2.467(4) y
Nd1 O12 . 2.493(4) y
Nd1 O1 . 2.494(4) y
Nd1 O2 . 2.536(4) y
Nd1 O7 . 2.549(4) y
Nd1 O13 . 2.562(5) y
Nd1 Nd2 . 3.7270(4) ?
Nd1 Nd1 2_655 3.7389(6) ?
Nd1 Nd2 2_655 4.1022(4) ?
Nd2 O9 . 2.425(4) y
Nd2 O8 . 2.428(4) y
Nd2 O8 2_655 2.435(4) y
Nd2 O4 . 2.464(4) y
Nd2 O3 . 2.470(4) y
Nd2 O10 . 2.480(4) y
Nd2 O11 . 2.554(5) y
Nd2 O5 . 2.591(4) y
Nd2 O2 . 2.596(4) y
Nd2 Nd2 2_655 3.7436(6) ?
Nd2 Nd1 2_655 4.1022(4) ?
O1 C1 . 1.234(7) ?
O2 C7 . 1.292(7) ?
O3 C9 . 1.242(8) ?
O4 C10 . 1.233(8) ?
O5 C14 . 1.293(10) ?
O5 Nd2 2_655 2.591(4) ?
O6 C16 . 1.231(8) ?
O7 C20 . 1.294(10) ?
O7 Nd1 2_655 2.549(4) ?
O8 Nd2 2_655 2.435(4) ?
O8 H8O . 0.83(5) ?
O9 Nd1 2_655 2.436(4) ?
O9 H9O . 0.83(5) ?
O10 H10D . 0.8400 ?
O10 H10E . 0.8399 ?
O11 H11D . 0.8400 ?
O11 H11E . 0.8401 ?
O12 H12D . 0.8399 ?
O12 H12E . 0.8400 ?
O13 H13D . 0.8400 ?
O13 H13E . 0.8398 ?
C1 C2 . 1.439(9) ?
C1 H1A . 0.9500 ?
C2 C3 . 1.391(9) ?
C2 C7 . 1.432(9) ?
C3 C4 . 1.381(11) ?
C3 H3A . 0.9500 ?
C4 C5 . 1.391(12) ?
C4 C8 . 1.531(11) ?
C5 C6 . 1.400(9) ?
C5 H5A . 0.9500 ?
C6 C9 . 1.424(9) ?
C6 C7 . 1.448(8) ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 H9A . 0.9500 ?
C10 C11 . 1.445(9) ?
C10 H10A . 0.9500 ?
C11 C12 . 1.392(9) ?
C11 C14 . 1.448(7) ?
C12 C13 . 1.397(9) ?
C12 H12A . 0.9500 ?
C13 C12 2_655 1.397(9) ?
C13 C15 . 1.513(13) ?
C14 C11 2_655 1.448(7) ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
C16 C17 . 1.454(10) ?
C16 H16A . 0.9500 ?
C17 C18 . 1.407(9) ?
C17 C20 . 1.424(8) ?
C18 C19 . 1.367(10) ?
C18 H18A . 0.9500 ?
C19 C18 2_655 1.367(10) ?
C19 C21 . 1.526(15) ?
C20 C17 2_655 1.424(8) ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
S1 O14 . 1.428(5) ?
S1 O16 . 1.435(5) ?
S1 O15 . 1.440(5) ?
S1 C22 . 1.784(8) ?
F1 C22 . 1.369(11) ?
F2 C22 . 1.299(10) ?
F3 C22 . 1.312(10) ?
S2 O19 . 1.426(10) ?
S2 O17 . 1.434(12) ?
S2 O18 . 1.435(10) ?
S2 C23 . 1.771(8) ?
F4 C23 . 1.445(11) ?
F5 C23 . 1.275(8) ?
F6 C23 . 1.306(8) ?
S2* O19* . 1.421(8) ?
S2* O17* . 1.437(10) ?
S2* O18* . 1.442(9) ?
O1W H1WA . 0.8402 ?
O1W H1WB . 0.8399 ?
O2W H2WA . 0.8400 ?
O2W H2WB . 0.8400 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O8 H8O O18 . 0.83(5) 2.10(6) 2.891(13) 158(7)
O9 H9O O15 . 0.83(5) 2.19(6) 2.982(6) 159(6)
O10 H10D O18 . 0.84 1.89 2.729(11) 180
O10 H10E O1W 7 0.84 1.98 2.816(6) 180
O11 H11D O1W . 0.84 2.10 2.937(7) 179
O11 H11E O19 2_655 0.84 2.12 2.955(11) 180
O12 H12D O16 . 0.84 1.95 2.794(7) 180
O12 H12E O2W 6_556 0.84 1.97 2.806(7) 180
O13 H13D O11 2_655 0.84 1.86 2.698(7) 180
O13 H13E O2W 2_655 0.84 2.02 2.862(8) 180
O1W H1WA O14 . 0.84 2.01 2.850(8) 180
O1W H1WB C9 7 0.84 2.33 3.167(8) 180
O2W H2WA O15 . 0.84 2.19 3.034(8) 180
O2W H2WB C16 6 0.84 2.44 3.276(8) 180
