#------------------------------------------------------------------------------
#$Date: 2019-11-24 02:59:34 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236373 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/66/7236639.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_7236639
loop_
_publ_author_name
'Bell, Jon G.'
'Morris, Samuel A.'
'Aidoudi, Farida'
'McCormick, Laura J.'
'Morris, Russell E.'
'Thomas, K. Mark'
_publ_section_title
;
 Physisorption-induced structural change directing carbon monoxide
 chemisorption and nitric oxide coordination on hemilabile porous metal
 organic framework NaNi3(OH)(SIP)2(H2O)5·H2O (SIP =
 5-sulfoisophthalate)
;
_journal_issue                   45
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              23577
_journal_paper_doi               10.1039/C7TA05910H
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C16 H19 Co3 Na O21 S2'
_chemical_formula_weight         811.21
_chemical_name_common            'Cobalt 5-sulphoisophthalate'
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-01 deposited with the CCDC.
2017-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                104.544(9)
_cell_angle_beta                 90.078(9)
_cell_angle_gamma                110.086(9)
_cell_formula_units_Z            2
_cell_length_a                   9.972(4)
_cell_length_b                   11.192(5)
_cell_length_c                   12.679(5)
_cell_measurement_reflns_used    7659
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      35.97
_cell_measurement_theta_min      2.38
_cell_volume                     1280.4(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shuterless scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         36.045
_diffrn_reflns_theta_min         2.193
_diffrn_source                   'Advanced Ligth Source, station 11.3.1'
_exptl_absorpt_coefficient_mu    2.682
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (G.M. Sheldrick)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.104
_exptl_crystal_description       rod
_exptl_crystal_F_000             814
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.017
_refine_diff_density_max         0.829
_refine_diff_density_min         -1.946
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         9248
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0437
_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)+(0.0565P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1143
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6872
_reflns_number_total             9248
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ta05910h2.cif
_cod_data_source_block           shelx_CCDC4
_cod_original_cell_volume        1280.3(9)
_cod_database_code               7236639
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
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
Co2 Co 0.66205(4) 0.33137(3) 0.79515(3) 0.01354(8) Uani 1 1 d . . . . .
Co1 Co 0.87105(4) 0.35496(3) 0.98282(3) 0.01227(8) Uani 1 1 d . . . . .
Co3 Co 0.79771(4) 0.11374(3) 0.71658(3) 0.01356(8) Uani 1 1 d . . . . .
S2 S 1.10036(7) 0.04608(6) 0.68765(5) 0.01423(12) Uani 1 1 d . . . . .
S1 S 0.77231(7) 0.46208(6) 1.22764(5) 0.01658(13) Uani 1 1 d . . . . .
Na1 Na 1.05898(18) 0.24218(14) 0.53001(12) 0.0396(4) Uani 1 1 d . . . . .
O16 O 0.85727(18) 0.30465(17) 0.81721(15) 0.0131(3) Uani 1 1 d . . . . .
H16 H 0.9356 0.3666 0.7899 0.016 Uiso 1 1 calc R U . . .
O5 O 0.58330(19) 0.12058(17) 0.74531(16) 0.0155(3) Uani 1 1 d . . . . .
O3 O 0.89919(18) 0.55623(16) 0.98381(15) 0.0135(3) Uani 1 1 d . . . . .
O1 O 0.8369(2) 0.17128(18) 0.99717(17) 0.0205(4) Uani 1 1 d . . . . .
O1W O 0.6422(2) 0.31172(19) 0.95971(16) 0.0171(4) Uani 1 1 d D . . . .
O12 O 1.0041(2) 0.1138(2) 0.66593(16) 0.0193(4) Uani 1 1 d . . . . .
O2 O 0.7897(2) 0.01618(19) 0.83450(16) 0.0192(4) Uani 1 1 d . . . . .
O4 O 0.7307(2) 0.53715(18) 0.85629(17) 0.0213(4) Uani 1 1 d . . . . .
O9 O 0.8745(2) 0.4268(2) 1.15376(17) 0.0218(4) Uani 1 1 d . . . . .
O13 O 1.2381(2) 0.1009(2) 0.64415(17) 0.0247(4) Uani 1 1 d . . . . .
O8 O 0.8035(2) 0.1974(2) 0.58437(17) 0.0224(4) Uani 1 1 d . . . . .
O7 O 0.6934(3) 0.3445(2) 0.63677(17) 0.0254(4) Uani 1 1 d . . . . .
O10 O 0.6491(2) 0.4671(2) 1.16731(19) 0.0259(4) Uani 1 1 d . . . . .
O6 O 0.4904(2) 0.0696(2) 0.89666(17) 0.0254(5) Uani 1 1 d . . . . .
O3W O 0.4550(2) 0.3254(2) 0.7750(2) 0.0334(6) Uani 1 1 d D . . . .
O4W O 0.7089(3) -0.0596(2) 0.5891(2) 0.0311(5) Uani 1 1 d D . . . .
O14 O 0.9641(2) 0.0974(2) 0.35073(18) 0.0262(5) Uani 1 1 d . . . . .
O11 O 0.8438(3) 0.5818(2) 1.31441(19) 0.0351(6) Uani 1 1 d . . . . .
C6 C 0.8485(3) -0.0030(2) 1.1124(2) 0.0144(4) Uani 1 1 d . . . . .
H6 H 0.8578 0.0825 1.1506 0.017 Uiso 1 1 calc R U . . .
C4 C 0.8557(3) 0.7817(2) 1.1105(2) 0.0139(4) Uani 1 1 d . . . . .
H4 H 0.8705 0.7251 1.1480 0.017 Uiso 1 1 calc R U . . .
C3 C 0.8240(3) 0.7396(2) 0.9969(2) 0.0131(4) Uani 1 1 d . . . . .
C1 C 0.8176(3) -0.0452(2) 0.9978(2) 0.0136(4) Uani 1 1 d . . . . .
C7 C 0.8127(3) 0.0547(2) 0.9373(2) 0.0147(4) Uani 1 1 d . . . . .
C14 C 0.3723(3) -0.2029(2) 0.7775(2) 0.0168(5) Uani 1 1 d . . . . .
H14 H 0.3904 -0.1884 0.8525 0.020 Uiso 1 1 calc R U . . .
C8 C 0.8173(3) 0.6016(2) 0.9399(2) 0.0129(4) Uani 1 1 d . . . . .
C11 C 0.6928(3) 0.2473(2) 0.4472(2) 0.0145(4) Uani 1 1 d . . . . .
C2 C 0.8026(3) 0.8254(2) 0.9407(2) 0.0141(4) Uani 1 1 d . . . . .
H2 H 0.7784 0.7966 0.8654 0.017 Uiso 1 1 calc R U . . .
C9 C 0.4211(3) -0.0981(2) 0.7289(2) 0.0140(4) Uani 1 1 d . . . . .
C12 C 0.7356(3) 0.3538(3) 0.4008(2) 0.0175(5) Uani 1 1 d . . . . .
H12 H 0.7840 0.4392 0.4439 0.021 Uiso 1 1 calc R U . . .
C5 C 1.1349(3) 0.0906(2) 0.8321(2) 0.0136(4) Uani 1 1 d . . . . .
C15 C 0.5034(3) 0.0403(2) 0.7977(2) 0.0147(4) Uani 1 1 d . . . . .
C10 C 0.6142(3) 0.1198(2) 0.3822(2) 0.0149(5) Uani 1 1 d . . . . .
H10 H 0.5856 0.0494 0.4136 0.018 Uiso 1 1 calc R U . . .
C16 C 0.7323(3) 0.2651(2) 0.5652(2) 0.0155(5) Uani 1 1 d . . . . .
C13 C 0.7042(3) 0.3297(2) 1.2889(2) 0.0155(5) Uani 1 1 d . . . . .
O5W O 1.0825(6) 0.3787(5) 0.3718(5) 0.119(2) Uani 1 1 d . . . . .
OSA O 0.5759(8) 0.5477(8) 0.6587(7) 0.050 Uiso 0.437(6) 1 d . U P A 1
OSB O 0.5255(6) 0.4885(6) 0.6035(5) 0.050 Uiso 0.563(6) 1 d . U P A 2
O2WA O 0.6943(14) -0.3138(7) 0.5170(10) 0.050 Uiso 0.490(12) 1 d . U . . .
O2WB O 0.634(2) -0.3273(13) 0.4872(12) 0.050 Uiso 0.264(12) 1 d . U . . .
O2WC O 0.7362(17) -0.3103(13) 0.5603(16) 0.050 Uiso 0.253(12) 1 d . U . . .
H4A H 0.694(5) -0.141(2) 0.595(3) 0.060 Uiso 1 1 d D U . . .
H4B H 0.740(5) -0.054(4) 0.5232(19) 0.060 Uiso 1 1 d D U . . .
H3B H 0.429(4) 0.396(3) 0.793(4) 0.060 Uiso 1 1 d D U . . .
H3A H 0.398(4) 0.261(3) 0.720(3) 0.060 Uiso 1 1 d D U . . .
H1A H 0.592(4) 0.2250(12) 0.948(4) 0.060 Uiso 1 1 d D U . . .
H1B H 0.596(4) 0.356(3) 1.005(3) 0.060 Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 '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 0.0133 0.0073 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0434 0.0300 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1434 0.1473 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3499 1.1396 '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
O3W Co2 O7 90.81(11) . .
O3W Co2 O4 89.36(9) . .
O7 Co2 O4 92.01(9) . .
O3W Co2 O16 170.38(9) . .
O7 Co2 O16 92.91(8) . .
O4 Co2 O16 99.37(8) . .
O3W Co2 O5 88.89(8) . .
O7 Co2 O5 92.58(8) . .
O4 Co2 O5 175.11(8) . .
O16 Co2 O5 82.08(7) . .
O3W Co2 O1W 93.13(10) . .
O7 Co2 O1W 175.69(8) . .
O4 Co2 O1W 89.77(8) . .
O16 Co2 O1W 82.93(7) . .
O5 Co2 O1W 85.77(8) . .
O1 Co1 O16 95.61(8) . .
O1 Co1 O9 90.91(9) . .
O16 Co1 O9 172.42(8) . .
O1 Co1 O3 101.13(8) . 2_767
O16 Co1 O3 99.01(7) . 2_767
O9 Co1 O3 83.45(8) . 2_767
O1 Co1 O1W 91.02(8) . .
O16 Co1 O1W 84.32(7) . .
O9 Co1 O1W 91.73(8) . .
O3 Co1 O1W 166.96(7) 2_767 .
O1 Co1 O3 174.06(8) . .
O16 Co1 O3 89.77(7) . .
O9 Co1 O3 83.56(8) . .
O3 Co1 O3 80.44(8) 2_767 .
O1W Co1 O3 87.00(7) . .
O2 Co3 O16 98.73(8) . .
O2 Co3 O4W 94.37(10) . .
O16 Co3 O4W 164.61(9) . .
O2 Co3 O8 174.66(8) . .
O16 Co3 O8 86.55(8) . .
O4W Co3 O8 80.52(10) . .
O2 Co3 O12 96.94(8) . .
O16 Co3 O12 99.84(8) . .
O4W Co3 O12 86.48(9) . .
O8 Co3 O12 81.26(8) . .
O2 Co3 O5 91.18(8) . .
O16 Co3 O5 81.21(7) . .
O4W Co3 O5 90.52(9) . .
O8 Co3 O5 90.43(8) . .
O12 Co3 O5 171.53(7) . .
O14 S2 O13 113.48(13) 2_756 .
O14 S2 O12 113.20(13) 2_756 .
O13 S2 O12 109.10(13) . .
O14 S2 C5 108.31(12) 2_756 .
O13 S2 C5 106.86(12) . .
O12 S2 C5 105.39(12) . .
O11 S1 O10 113.31(15) . .
O11 S1 O9 111.42(15) . .
O10 S1 O9 111.91(13) . .
O11 S1 C13 107.83(13) . .
O10 S1 C13 106.71(13) . .
O9 S1 C13 105.12(13) . .
O2WC Na1 O11 92.4(4) 2_756 2_767
O2WC Na1 O14 81.9(5) 2_756 .
O11 Na1 O14 167.75(11) 2_767 .
O2WC Na1 O2WA 16.1(4) 2_756 2_756
O11 Na1 O2WA 82.4(3) 2_767 2_756
O14 Na1 O2WA 94.1(3) . 2_756
O2WC Na1 O12 131.3(5) 2_756 .
O11 Na1 O12 82.54(9) 2_767 .
O14 Na1 O12 109.38(9) . .
O2WA Na1 O12 117.1(3) 2_756 .
O2WC Na1 O8 161.2(5) 2_756 .
O11 Na1 O8 92.83(10) 2_767 .
O14 Na1 O8 89.41(9) . .
O2WA Na1 O8 172.8(2) 2_756 .
O12 Na1 O8 67.27(8) . .
O2WC Na1 O5W 55.8(5) 2_756 .
O11 Na1 O5W 100.22(13) 2_767 .
O14 Na1 O5W 67.60(13) . .
O2WA Na1 O5W 70.3(3) 2_756 .
O12 Na1 O5W 172.49(14) . .
O8 Na1 O5W 105.49(14) . .
O2WC Na1 O2WB 26.1(6) 2_756 2_756
O11 Na1 O2WB 75.9(3) 2_767 2_756
O14 Na1 O2WB 102.1(3) . 2_756
O2WA Na1 O2WB 10.1(4) 2_756 2_756
O12 Na1 O2WB 108.2(3) . 2_756
O8 Na1 O2WB 168.5(3) . 2_756
O5W Na1 O2WB 79.3(3) . 2_756
Co1 O16 Co3 125.51(9) . .
Co1 O16 Co2 95.91(8) . .
Co3 O16 Co2 97.28(7) . .
Co1 O16 H16 111.7 . .
Co3 O16 H16 111.7 . .
Co2 O16 H16 111.7 . .
C15 O5 Co2 127.42(17) . .
C15 O5 Co3 117.34(17) . .
Co2 O5 Co3 92.66(7) . .
C8 O3 Co1 126.12(15) . 2_767
C8 O3 Co1 130.20(15) . .
Co1 O3 Co1 99.56(7) 2_767 .
C7 O1 Co1 140.00(18) . .
Co2 O1W Co1 90.17(7) . .
Co2 O1W H1A 102(3) . .
Co1 O1W H1A 112(3) . .
Co2 O1W H1B 119(3) . .
Co1 O1W H1B 123(3) . .
H1A O1W H1B 108(2) . .
S2 O12 Co3 134.05(12) . .
S2 O12 Na1 119.66(12) . .
Co3 O12 Na1 105.95(9) . .
C7 O2 Co3 132.82(17) . .
C8 O4 Co2 123.82(17) . .
S1 O9 Co1 134.80(13) . .
C16 O8 Co3 128.62(18) . .
C16 O8 Na1 120.54(17) . .
Co3 O8 Na1 104.22(9) . .
C16 O7 Co2 124.40(18) . .
Co2 O3W H3B 125(3) . .
Co2 O3W H3A 116(3) . .
H3B O3W H3A 113(2) . .
Co3 O4W H4A 124(3) . .
Co3 O4W H4B 115(3) . .
H4A O4W H4B 109(2) . .
S2 O14 Na1 131.44(14) 2_756 .
S1 O11 Na1 172.13(15) . 2_767
C5 C6 C1 119.4(2) 2_757 .
C5 C6 H6 120.3 2_757 .
C1 C6 H6 120.3 . .
C3 C4 C5 120.0(2) . 2_767
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 2_767 .
C4 C3 C2 119.8(2) . .
C4 C3 C8 117.3(2) . .
C2 C3 C8 123.0(2) . .
C2 C1 C6 120.0(2) 1_545 .
C2 C1 C7 121.0(2) 1_545 .
C6 C1 C7 118.7(2) . .
O2 C7 O1 126.6(2) . .
O2 C7 C1 117.8(2) . .
O1 C7 C1 115.5(2) . .
C13 C14 C9 118.7(2) 2_657 .
C13 C14 H14 120.6 2_657 .
C9 C14 H14 120.6 . .
O4 C8 O3 124.3(2) . .
O4 C8 C3 119.0(2) . .
O3 C8 C3 116.7(2) . .
C12 C11 C10 120.1(2) . .
C12 C11 C16 121.3(2) . .
C10 C11 C16 118.5(2) . .
C3 C2 C1 120.1(2) . 1_565
C3 C2 H2 119.9 . .
C1 C2 H2 119.9 1_565 .
C10 C9 C14 119.9(2) 2_656 .
C10 C9 C15 119.5(2) 2_656 .
C14 C9 C15 120.4(2) . .
C13 C12 C11 118.7(2) 1_554 .
C13 C12 H12 120.7 1_554 .
C11 C12 H12 120.7 . .
C6 C5 C4 120.6(2) 2_757 2_767
C6 C5 S2 121.96(19) 2_757 .
C4 C5 S2 117.42(19) 2_767 .
O6 C15 O5 125.1(2) . .
O6 C15 C9 119.3(2) . .
O5 C15 C9 115.6(2) . .
C9 C10 C11 120.4(2) 2_656 .
C9 C10 H10 119.8 2_656 .
C11 C10 H10 119.8 . .
O7 C16 O8 125.5(3) . .
O7 C16 C11 118.8(2) . .
O8 C16 C11 115.7(2) . .
C12 C13 C14 121.9(2) 1_556 2_657
C12 C13 S1 118.81(19) 1_556 .
C14 C13 S1 119.2(2) 2_657 .
O2WB O2WA O2WC 157(3) . .
O2WB O2WA Na1 129.8(17) . 2_756
O2WC O2WA Na1 73.1(16) . 2_756
O2WA O2WB O2WC 11.6(13) . .
O2WA O2WB Na1 40.1(14) . 2_756
O2WC O2WB Na1 51.6(9) . 2_756
O2WA O2WC O2WB 11.4(12) . .
O2WA O2WC Na1 90.9(17) . 2_756
O2WB O2WC Na1 102.2(11) . 2_756
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co2 O3W 2.057(2) .
Co2 O7 2.066(2) .
Co2 O4 2.096(2) .
Co2 O16 2.097(2) .
Co2 O5 2.135(2) .
Co2 O1W 2.155(2) .
Co1 O1 2.020(2) .
Co1 O16 2.024(2) .
Co1 O9 2.110(2) .
Co1 O3 2.154(2) 2_767
Co1 O1W 2.168(2) .
Co1 O3 2.169(2) .
Co3 O2 2.048(2) .
Co3 O16 2.0744(19) .
Co3 O4W 2.098(2) .
Co3 O8 2.107(2) .
Co3 O12 2.156(2) .
Co3 O5 2.193(2) .
S2 O14 1.458(2) 2_756
S2 O13 1.470(2) .
S2 O12 1.475(2) .
S2 C5 1.773(3) .
S1 O11 1.454(2) .
S1 O10 1.471(2) .
S1 O9 1.472(2) .
S1 C13 1.774(3) .
Na1 O2WC 2.332(13) 2_756
Na1 O11 2.333(3) 2_767
Na1 O14 2.404(3) .
Na1 O2WA 2.438(10) 2_756
Na1 O12 2.458(3) .
Na1 O8 2.553(3) .
Na1 O5W 2.777(6) .
Na1 O2WB 2.907(17) 2_756
O16 H16 0.9800 .
O5 C15 1.301(3) .
O3 C8 1.288(3) .
O3 Co1 2.154(2) 2_767
O1 C7 1.274(3) .
O1W H1A 0.899(10) .
O1W H1B 0.898(10) .
O2 C7 1.260(3) .
O4 C8 1.256(3) .
O8 C16 1.265(3) .
O7 C16 1.264(3) .
O6 C15 1.234(3) .
O3W H3B 0.890(10) .
O3W H3A 0.890(10) .
O4W H4A 0.897(10) .
O4W H4B 0.901(10) .
O14 S2 1.458(2) 2_756
O11 Na1 2.333(3) 2_767
C6 C5 1.394(4) 2_757
C6 C1 1.408(4) .
C6 H6 0.9300 .
C4 C3 1.398(4) .
C4 C5 1.402(3) 2_767
C4 H4 0.9300 .
C3 C2 1.400(4) .
C3 C8 1.510(3) .
C1 C2 1.403(3) 1_545
C1 C7 1.519(3) .
C14 C13 1.400(3) 2_657
C14 C9 1.402(3) .
C14 H14 0.9300 .
C11 C12 1.398(3) .
C11 C10 1.403(3) .
C11 C16 1.493(4) .
C2 C1 1.403(3) 1_565
C2 H2 0.9300 .
C9 C10 1.391(4) 2_656
C9 C15 1.510(3) .
C12 C13 1.389(4) 1_554
C12 H12 0.9300 .
C5 C6 1.394(4) 2_757
C5 C4 1.402(3) 2_767
C10 C9 1.391(4) 2_656
C10 H10 0.9300 .
C13 C12 1.389(4) 1_556
C13 C14 1.400(3) 2_657
O2WA O2WB 0.663(15) .
O2WA O2WC 0.674(16) .
O2WA Na1 2.438(10) 2_756
O2WB O2WC 1.31(2) .
O2WB Na1 2.907(17) 2_756
O2WC Na1 2.332(13) 2_756
