#------------------------------------------------------------------------------
#$Date: 2023-09-07 08:44:46 +0300 (Thu, 07 Sep 2023) $
#$Revision: 286259 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/12/4121277.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_4121277
loop_
_publ_author_name
'Pritha Bagchi'
'M. Thomas Morgan'
'John Bacsa'
'Christoph J. Fahrni'
_publ_contact_author_address
;
School of Chemistry and Biochemistry, 
Petit Institute for Bioengineering and Bioscience, 
Georgia Institute of Technology, 
901 Atlantic Drive, Atlanta, 
GA 30332, U.S.A.
;
_publ_contact_author_email       fahrni@chemistry.gatech.edu
_publ_contact_author_name        'Christoph J. Fahrni'
_publ_section_title
;
 Robust Affinity Standards for Cu(I) Biochemistry
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18549
_journal_page_last               18559
_journal_paper_doi               10.1021/ja408827d
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety
'C18 H36 Cu N O9 S6, F6 P -, 3(Na +), 7.5(H2 O)'
_chemical_formula_sum            'C18 H51 Cu F6 N Na3 O16.5 P S6'
_chemical_formula_weight         1015.43
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_audit_creation_date             2013-07-02
_audit_creation_method
;
  Olex2 1.2-beta
  (compiled Nov  5 2012 18:25:38, GUI svn.r4372)
;
_cell_angle_alpha                91.273(2)
_cell_angle_beta                 98.023(2)
_cell_angle_gamma                119.384(2)
_cell_formula_units_Z            4
_cell_length_a                   11.8551(17)
_cell_length_b                   11.9311(17)
_cell_length_c                   32.214(5)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.08
_cell_measurement_theta_min      2.18
_cell_volume                     3909.7(10)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'APEX2 v2011.2-4 (Bruker, 2011)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans with a narrow frame width'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            50063
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.106
_diffrn_reflns_theta_min         1.284
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_T_max  0.8602
_exptl_absorpt_correction_T_min  0.6223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0547 before and 0.0411 after correction.
The Ratio of minimum to maximum transmission is 0.7234.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_description       prism
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.783
_exptl_crystal_size_mid          0.451
_exptl_crystal_size_min          0.316
_refine_diff_density_max         1.934
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1277
_refine_ls_number_reflns         25380
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      6.452
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0484
_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)+(0.0690P)²+3.0344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1340
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19582
_reflns_number_total             25380
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja408827d_si_002_2.cif
_cod_data_source_block           14a
_cod_depositor_comments
;

2023-09-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C36 H102 Cu2 F12 N2 Na6 O33 P2 S12'
_cod_original_formula_weight         2030.87
_cod_original_formula_moiety
'C36 H96 Cu2 N2 Na6 O30 S12, 2(F6 P), 3(H2 O)'
_cod_original_formula_units_Z            2
_cod_database_code               4121277
#BEGIN Tags that were not found in dictionaries:
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 O15W-H15A = O15W-H15B
 0.99 with sigma of 0.01
 H15B-H15A
 1.585 with sigma of 0.01
 O5W-H5WA = O5W-H5WB
 0.99 with sigma of 0.01
 H5WA-H5WB
 1.585 with sigma of 0.01
 O13W-H13B = O13W-H13A
 0.99 with sigma of 0.01
 H13B-H13A
 1.585 with sigma of 0.01
 O2W-H2WB = O2W-H2WA
 0.99 with sigma of 0.01
 H2WB-H2WA
 1.585 with sigma of 0.01
 O12W-H12A = O12W-H12B
 0.99 with sigma of 0.01
 H12A-H12B
 1.585 with sigma of 0.01
 O14W-H14E = O14W-H14F
 0.99 with sigma of 0.01
 H14F-H14E
 1.585 with sigma of 0.01
 O7W-H7WB = O7W-H7WA
 0.99 with sigma of 0.01
 H7WB-H7WA
 1.585 with sigma of 0.01
 O1W-H1WA = O1W-H1WB
 0.99 with sigma of 0.01
 H1WB-H1WA
 1.585 with sigma of 0.01
 O11W-H11B = O11W-H11A
 0.99 with sigma of 0.01
 H11B-H11A
 1.585 with sigma of 0.01
 O4W-H4WA
 0.99 with sigma of 0.01
 O4W-H4WB
 0.99 with sigma of 0.01
 H4WA-H4WB
 1.59 with sigma of 0.01
 O7B-H4WB
 1.92 with sigma of 0.01
 O6-H4WA
 1.77 with sigma of 0.01
 O3W-H3WA
 0.99 with sigma of 0.01
 H3WA-Na2
 2.75 with sigma of 0.01
 O3W-H3WA
 0.99 with sigma of 0.01
 O6W-H6WB = O6W-H6WA
 0.99 with sigma of 0.01
 H6WA-H6WB
 1.585 with sigma of 0.01
 O3W-H3WB
 0.99 with sigma of 0.01
 H3WA-H3WB
 1.585 with sigma of 0.01
 Na1-H3WB
 2.7 with sigma of 0.01
 O2B-H6WA
 1.733 with sigma of 0.02
 H3WB_$4-H3WB_$3
 1.99 with sigma of 0.01
 O8W-H8WA
 0.985 with sigma of 0.01
 O8W-H8WB
 0.985 with sigma of 0.01
 H8WB-H8WA
 1.555 with sigma of 0.01
 O10W-H10B = O10W-H10A
 0.99 with sigma of 0.01
 H10B-H10A
 1.585 with sigma of 0.01
 O9W-H9WA = O9W-H9WB
 0.985 with sigma of 0.01
 H9WA-H9WB
 1.555 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uiso(H3WB) = Uiso(H3WA)
Uiso(H9WA) = Uiso(H9WB)
4. others
 Fixed Uiso: H6WA(0.02018) H6WB(0.02018) H9WA(0.02296) H9WB(0.02296)
;
_shelx_estimated_absorpt_t_max   0.733
_shelx_estimated_absorpt_t_min   0.494
_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.
;
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
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_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.32201(2) -0.16242(2) 0.02334(2) 0.01471(6) Uani 1 1 d . . . .
Cu1B Cu 0.31959(2) 0.16033(2) 0.47736(2) 0.01434(6) Uani 1 1 d . . . .
S1 S -0.49975(5) -0.14273(5) 0.03227(2) 0.01515(9) Uani 1 1 d . . . .
S4 S -0.49637(5) -0.39052(5) 0.17614(2) 0.01463(9) Uani 1 1 d . . . .
S5 S 0.03970(5) -0.06976(5) 0.17399(2) 0.01546(9) Uani 1 1 d . . . .
S6B S -0.04251(5) 0.06823(5) 0.32590(2) 0.01663(9) Uani 1 1 d . . . .
S3B S 0.32329(5) 0.35151(5) 0.46728(2) 0.01529(9) Uani 1 1 d . . . .
S1B S 0.49912(5) 0.14616(5) 0.46593(2) 0.01486(9) Uani 1 1 d . . . .
S4B S 0.47299(5) 0.40633(5) 0.32892(2) 0.01592(9) Uani 1 1 d . . . .
S2B S 0.12087(5) -0.02684(5) 0.46656(2) 0.01471(9) Uani 1 1 d . . . .
S2 S -0.33165(5) -0.35545(5) 0.03462(2) 0.01541(9) Uani 1 1 d . . . .
S3 S -0.12057(5) 0.02145(5) 0.03465(2) 0.01518(9) Uani 1 1 d . . . .
S6 S -0.28785(5) 0.14350(5) 0.17265(2) 0.01632(9) Uani 1 1 d . . . .
S5B S 0.29525(5) -0.13434(5) 0.32877(2) 0.01737(10) Uani 1 1 d . . . .
Na3 Na -0.21851(9) -0.09476(9) 0.22723(3) 0.02332(18) Uani 1 1 d . . . .
Na5 Na 0.30654(9) -0.08671(9) 0.23072(3) 0.02051(17) Uani 1 1 d . . . .
Na4 Na 0.22466(9) 0.09966(8) 0.28279(3) 0.02078(17) Uani 1 1 d . . . .
Na1 Na 0.31339(10) 0.38029(9) 0.24210(3) 0.02472(19) Uani 1 1 d D . . .
Na6 Na -0.28882(10) -0.40393(9) 0.26062(3) 0.0271(2) Uani 1 1 d . . . .
Na2 Na 0.35977(12) 0.68473(10) 0.25236(3) 0.0335(2) Uani 1 1 d D . . .
O3B O 0.33387(15) 0.30978(15) 0.31754(5) 0.0219(3) Uani 1 1 d . . . .
O3 O -0.56886(17) -0.42847(15) 0.21159(5) 0.0223(3) Uani 1 1 d . . . .
O1 O -0.35745(15) -0.29861(16) 0.19029(5) 0.0241(3) Uani 1 1 d . . . .
O6 O -0.04686(15) -0.01895(15) 0.18187(5) 0.0202(3) Uani 1 1 d D . . .
O5 O 0.10853(15) -0.08273(16) 0.21368(5) 0.0210(3) Uani 1 1 d . . . .
O5B O 0.2518(2) -0.2300(2) 0.29255(6) 0.0372(5) Uani 1 1 d . . . .
O6B O 0.40782(16) -0.12251(17) 0.35781(5) 0.0238(3) Uani 1 1 d . . . .
O4B O 0.32002(18) -0.00994(19) 0.31515(6) 0.0327(4) Uani 1 1 d . . . .
O9B O 0.04378(15) 0.01463(15) 0.32121(5) 0.0210(3) Uani 1 1 d . . . .
O7B O -0.10080(16) 0.08512(16) 0.28509(5) 0.0226(3) Uani 1 1 d D . . .
O8B O -0.14211(15) -0.00842(16) 0.35131(5) 0.0233(3) Uani 1 1 d . . . .
O1B O 0.53003(17) 0.45215(17) 0.29118(5) 0.0267(4) Uani 1 1 d . . . .
O10W O -0.0897(2) -0.20776(19) 0.26141(6) 0.0392(5) Uani 1 1 d D . . .
O9W O -0.3057(2) -0.2234(2) 0.28991(7) 0.0449(5) Uani 1 1 d D . A 2
O13W O -0.3204(3) -0.5457(2) 0.20200(7) 0.0497(6) Uani 1 1 d D . . .
O12W O -0.16372(18) -0.49382(17) 0.29639(6) 0.0289(4) Uani 1 1 d D . . .
O3W O 0.2075(2) 0.47961(19) 0.27263(7) 0.0406(5) Uani 1 1 d D . . .
O4W O 0.11173(17) 0.19651(16) 0.23931(5) 0.0265(3) Uani 1 1 d D . . .
O1W O 0.32221(19) 0.26735(17) 0.18179(5) 0.0296(4) Uani 1 1 d D . . .
O2B O 0.49484(18) 0.51124(16) 0.35907(5) 0.0265(3) Uani 1 1 d D . . .
O5W O 0.40059(16) 0.14760(16) 0.24446(5) 0.0239(3) Uani 1 1 d D . . .
O15W O 0.50719(16) -0.09488(16) 0.24626(5) 0.0231(3) Uani 1 1 d D . . .
O11W O 0.19473(18) -0.31351(17) 0.20307(6) 0.0303(4) Uani 1 1 d D . . .
O6W O 0.4597(2) 0.6923(2) 0.31979(6) 0.0418(5) Uani 1 1 d D . . .
O2W O 0.34739(18) -0.05372(18) 0.16152(6) 0.0287(4) Uani 1 1 d D . . .
O4 O 0.13038(15) 0.00603(16) 0.14602(5) 0.0228(3) Uani 1 1 d . . . .
O7 O -0.31225(16) 0.02397(16) 0.19114(5) 0.0223(3) Uani 1 1 d . . . .
O9 O -0.23932(18) 0.25250(16) 0.20516(5) 0.0269(4) Uani 1 1 d . . . .
O8 O -0.40107(16) 0.12677(18) 0.14322(5) 0.0260(3) Uani 1 1 d . . . .
O2 O -0.51694(15) -0.50236(14) 0.14960(5) 0.0195(3) Uani 1 1 d . . . .
N1B N 0.35656(16) 0.18247(16) 0.54433(5) 0.0147(3) Uani 1 1 d . . . .
N1 N -0.35615(16) -0.18469(16) -0.04369(5) 0.0144(3) Uani 1 1 d . . . .
C12 C -0.5639(2) -0.3111(2) 0.14470(7) 0.0168(4) Uani 1 1 d . . . .
H12C H -0.652(3) -0.367(3) 0.1403(9) 0.020 Uiso 1 1 d . U . .
H12D H -0.555(3) -0.241(3) 0.1616(9) 0.020 Uiso 1 1 d . U . .
C11 C -0.5080(2) -0.2746(2) 0.10417(6) 0.0173(4) Uani 1 1 d . . . .
H11C H -0.537(3) -0.351(3) 0.0872(9) 0.021 Uiso 1 1 d . U . .
H11D H -0.414(3) -0.238(3) 0.1109(9) 0.021 Uiso 1 1 d . U . .
C10 C -0.5494(2) -0.1838(2) 0.08320(6) 0.0173(4) Uani 1 1 d . . . .
H10C H -0.511(3) -0.101(3) 0.1008(9) 0.021 Uiso 1 1 d . U . .
H10D H -0.643(3) -0.217(3) 0.0808(9) 0.021 Uiso 1 1 d . U . .
C18B C 0.0578(2) 0.2237(2) 0.35382(7) 0.0186(4) Uani 1 1 d . . . .
H18A H 0.119(3) 0.274(3) 0.3379(9) 0.022 Uiso 1 1 d . U . .
H18B H -0.001(3) 0.258(3) 0.3569(9) 0.022 Uiso 1 1 d . U . .
C17B C 0.1262(2) 0.2171(2) 0.39687(7) 0.0193(4) Uani 1 1 d . . . .
H17A H 0.063(3) 0.179(3) 0.4145(9) 0.023 Uiso 1 1 d . U . .
H17B H 0.154(3) 0.158(3) 0.3925(9) 0.023 Uiso 1 1 d . U . .
C16B C 0.2354(2) 0.3508(2) 0.41623(7) 0.0170(4) Uani 1 1 d . . . .
H16A H 0.202(3) 0.402(3) 0.4204(9) 0.020 Uiso 1 1 d . U . .
H16B H 0.302(3) 0.387(3) 0.3982(9) 0.020 Uiso 1 1 d . U . .
C10B C 0.5450(2) 0.1919(2) 0.41473(7) 0.0165(4) Uani 1 1 d . . . .
H10E H 0.633(3) 0.223(3) 0.4169(9) 0.020 Uiso 1 1 d . U . .
H10F H 0.504(3) 0.113(3) 0.3970(9) 0.020 Uiso 1 1 d . U . .
C11B C 0.5011(2) 0.2837(2) 0.39650(7) 0.0181(4) Uani 1 1 d . . . .
H11E H 0.529(3) 0.353(3) 0.4157(9) 0.022 Uiso 1 1 d . U . .
H11F H 0.399(3) 0.237(3) 0.3901(9) 0.022 Uiso 1 1 d . U . .
C12B C 0.5507(2) 0.3268(2) 0.35531(7) 0.0190(4) Uani 1 1 d . . . .
H12E H 0.535(3) 0.260(3) 0.3335(9) 0.023 Uiso 1 1 d . U . .
H12F H 0.634(3) 0.384(3) 0.3584(9) 0.023 Uiso 1 1 d . U . .
C1B C 0.6219(2) 0.2890(2) 0.50079(7) 0.0192(4) Uani 1 1 d . . . .
H1BA H 0.703(3) 0.301(3) 0.4983(9) 0.023 Uiso 1 1 d . U . .
H1BB H 0.611(3) 0.359(3) 0.4923(9) 0.023 Uiso 1 1 d . U . .
C2B C 0.6047(2) 0.2697(2) 0.54660(7) 0.0198(4) Uani 1 1 d . . . .
H2BA H 0.684(3) 0.332(3) 0.5629(9) 0.024 Uiso 1 1 d . U . .
H2BB H 0.594(3) 0.191(3) 0.5530(9) 0.024 Uiso 1 1 d . U . .
C3B C 0.4950(2) 0.2855(2) 0.56075(7) 0.0187(4) Uani 1 1 d . . . .
H3BA H 0.509(3) 0.295(3) 0.5913(9) 0.022 Uiso 1 1 d . U . .
H3BB H 0.506(3) 0.364(3) 0.5514(9) 0.022 Uiso 1 1 d . U . .
C9B C 0.2678(2) 0.2201(2) 0.56185(7) 0.0192(4) Uani 1 1 d . . . .
H9BA H 0.291(3) 0.229(3) 0.5904(10) 0.023 Uiso 1 1 d . U . .
H9BB H 0.183(3) 0.149(3) 0.5554(9) 0.023 Uiso 1 1 d . U . .
C8B C 0.2689(2) 0.3422(2) 0.54803(7) 0.0203(4) Uani 1 1 d . . . .
H8BA H 0.357(3) 0.414(3) 0.5536(9) 0.024 Uiso 1 1 d . U . .
H8BB H 0.214(3) 0.356(3) 0.5644(9) 0.024 Uiso 1 1 d . U . .
C7B C 0.2088(2) 0.3348(2) 0.50217(7) 0.0192(4) Uani 1 1 d . . . .
H7BA H 0.192(3) 0.400(3) 0.5015(9) 0.023 Uiso 1 1 d . U . .
H7BB H 0.127(3) 0.257(3) 0.4934(9) 0.023 Uiso 1 1 d . U . .
C6B C 0.3362(2) 0.0602(2) 0.56150(7) 0.0189(4) Uani 1 1 d . . . .
H6BA H 0.352(3) 0.078(3) 0.5919(9) 0.023 Uiso 1 1 d . U . .
H6BB H 0.406(3) 0.051(3) 0.5537(9) 0.023 Uiso 1 1 d . U . .
C5B C 0.2019(2) -0.0608(2) 0.54762(7) 0.0200(4) Uani 1 1 d . . . .
H5BA H 0.199(3) -0.128(3) 0.5632(9) 0.024 Uiso 1 1 d . U . .
H5BB H 0.134(3) -0.045(3) 0.5529(9) 0.024 Uiso 1 1 d . U . .
C4B C 0.1712(2) -0.1180(2) 0.50188(7) 0.0193(4) Uani 1 1 d . . . .
H4BA H 0.103(3) -0.203(3) 0.4995(9) 0.023 Uiso 1 1 d . U . .
H4BB H 0.249(3) -0.115(3) 0.4936(9) 0.023 Uiso 1 1 d . U . .
C13B C 0.0814(2) -0.1201(2) 0.41601(7) 0.0170(4) Uani 1 1 d . . . .
H13C H 0.031(3) -0.208(3) 0.4192(9) 0.020 Uiso 1 1 d . U . .
H13D H 0.026(3) -0.101(3) 0.3970(9) 0.020 Uiso 1 1 d . U . .
C14B C 0.2011(2) -0.0938(2) 0.39677(7) 0.0178(4) Uani 1 1 d . . . .
H14A H 0.261(3) -0.102(3) 0.4164(9) 0.021 Uiso 1 1 d . U . .
H14B H 0.239(3) -0.013(3) 0.3890(9) 0.021 Uiso 1 1 d . U . .
C15B C 0.1644(2) -0.1870(2) 0.35762(7) 0.0180(4) Uani 1 1 d . . . .
H15C H 0.090(3) -0.193(3) 0.3388(9) 0.022 Uiso 1 1 d . U . .
H15D H 0.147(3) -0.270(3) 0.3638(9) 0.022 Uiso 1 1 d . U . .
C15 C -0.0645(2) -0.2273(2) 0.14773(7) 0.0174(4) Uani 1 1 d . . . .
H15E H -0.008(3) -0.264(3) 0.1454(9) 0.021 Uiso 1 1 d . U . .
H15F H -0.124(3) -0.276(3) 0.1644(9) 0.021 Uiso 1 1 d . U . .
C14 C -0.1349(2) -0.2219(2) 0.10490(7) 0.0187(4) Uani 1 1 d . . . .
H14C H -0.164(3) -0.160(3) 0.1106(9) 0.022 Uiso 1 1 d . U . .
H14D H -0.070(3) -0.187(3) 0.0856(9) 0.022 Uiso 1 1 d . U . .
C13 C -0.2465(2) -0.3550(2) 0.08625(6) 0.0163(4) Uani 1 1 d . . . .
H13E H -0.310(3) -0.385(3) 0.1036(9) 0.020 Uiso 1 1 d . U . .
H13F H -0.216(3) -0.411(3) 0.0828(9) 0.020 Uiso 1 1 d . U . .
C4 C -0.2161(2) -0.3423(2) 0.00067(7) 0.0198(4) Uani 1 1 d . . . .
H4A H -0.135(3) -0.263(3) 0.0088(9) 0.024 Uiso 1 1 d . U . .
H4B H -0.199(3) -0.407(3) 0.0031(9) 0.024 Uiso 1 1 d . U . .
C5 C -0.2729(2) -0.3482(2) -0.04556(7) 0.0206(4) Uani 1 1 d . . . .
H5A H -0.215(3) -0.362(3) -0.0616(9) 0.025 Uiso 1 1 d . U . .
H5B H -0.359(3) -0.419(3) -0.0502(9) 0.025 Uiso 1 1 d . U . .
C6 C -0.2665(2) -0.2239(2) -0.05972(7) 0.0198(4) Uani 1 1 d . . . .
H6A H -0.177(3) -0.152(3) -0.0505(9) 0.024 Uiso 1 1 d . U . .
H6B H -0.284(3) -0.230(3) -0.0898(10) 0.024 Uiso 1 1 d . U . .
C3 C -0.4943(2) -0.2855(2) -0.06155(7) 0.0194(4) Uani 1 1 d . . . .
H3A H -0.507(3) -0.370(3) -0.0524(9) 0.023 Uiso 1 1 d . U . .
H3B H -0.508(3) -0.295(3) -0.0927(9) 0.023 Uiso 1 1 d . U . .
C2 C -0.6037(2) -0.2677(2) -0.04826(7) 0.0199(4) Uani 1 1 d . . . .
H2A H -0.679(3) -0.329(3) -0.0652(9) 0.024 Uiso 1 1 d . U . .
H2B H -0.591(3) -0.186(3) -0.0542(9) 0.024 Uiso 1 1 d . U . .
C1 C -0.6225(2) -0.2861(2) -0.00239(7) 0.0192(4) Uani 1 1 d . . . .
H1A H -0.614(3) -0.362(3) 0.0061(9) 0.023 Uiso 1 1 d . U . .
H1B H -0.705(3) -0.300(3) -0.0008(9) 0.023 Uiso 1 1 d . U . .
C9 C -0.3318(2) -0.0614(2) -0.06083(7) 0.0193(4) Uani 1 1 d . . . .
H9A H -0.395(3) -0.044(3) -0.0515(9) 0.023 Uiso 1 1 d . U . .
H9B H -0.353(3) -0.082(3) -0.0911(10) 0.023 Uiso 1 1 d . U . .
C8 C -0.1967(2) 0.0579(2) -0.04660(7) 0.0199(4) Uani 1 1 d . . . .
H8A H -0.193(3) 0.126(3) -0.0632(9) 0.024 Uiso 1 1 d . U . .
H8B H -0.133(3) 0.041(3) -0.0507(9) 0.024 Uiso 1 1 d . U . .
C7 C -0.1658(2) 0.1152(2) -0.00077(7) 0.0195(4) Uani 1 1 d . . . .
H7A H -0.237(3) 0.119(3) 0.0075(9) 0.023 Uiso 1 1 d . U . .
H7B H -0.096(3) 0.197(3) 0.0029(9) 0.023 Uiso 1 1 d . U . .
C16 C -0.0802(2) 0.1142(2) 0.08531(6) 0.0168(4) Uani 1 1 d . . . .
H16C H -0.029(3) 0.086(3) 0.1035(9) 0.020 Uiso 1 1 d . U . .
H16D H -0.037(3) 0.197(3) 0.0816(9) 0.020 Uiso 1 1 d . U . .
C17 C -0.1991(2) 0.0903(2) 0.10492(7) 0.0180(4) Uani 1 1 d . . . .
H17C H -0.260(3) 0.100(3) 0.0851(9) 0.022 Uiso 1 1 d . U . .
H17D H -0.243(3) 0.006(3) 0.1127(9) 0.022 Uiso 1 1 d . U . .
C18 C -0.1580(2) 0.1852(2) 0.14394(7) 0.0172(4) Uani 1 1 d . . . .
H18C H -0.132(3) 0.268(3) 0.1367(9) 0.021 Uiso 1 1 d . U . .
H18D H -0.085(3) 0.189(3) 0.1634(9) 0.021 Uiso 1 1 d . U . .
P2 P 0.04755(5) 0.52845(5) 0.58531(2) 0.01964(11) Uani 1 1 d . . . .
F1 F 0.09257(15) 0.44086(14) 0.61306(5) 0.0283(3) Uani 1 1 d . . . .
F2 F -0.05685(16) 0.40251(16) 0.55456(5) 0.0393(4) Uani 1 1 d . . . .
F3 F 0.15147(15) 0.65288(15) 0.61705(5) 0.0358(4) Uani 1 1 d . . . .
F4 F 0.15672(16) 0.55369(16) 0.55718(5) 0.0367(4) Uani 1 1 d . . . .
F5 F -0.06114(16) 0.50142(16) 0.61429(6) 0.0352(4) Uani 1 1 d . . . .
F6 F 0.00365(17) 0.61544(17) 0.55844(6) 0.0387(4) Uani 1 1 d . . . .
P3 P 0.04189(5) 0.52448(5) 0.08327(2) 0.01882(11) Uani 1 1 d . . . .
F7 F -0.05745(18) 0.39085(16) 0.05566(6) 0.0443(4) Uani 1 1 d . . . .
F8 F -0.01365(17) 0.59809(17) 0.05390(6) 0.0402(4) Uani 1 1 d . . . .
F9 F -0.06502(16) 0.49840(16) 0.11282(6) 0.0365(4) Uani 1 1 d . . . .
F10 F 0.09912(16) 0.45278(15) 0.11371(5) 0.0356(4) Uani 1 1 d . . . .
F11 F 0.15064(17) 0.55225(17) 0.05480(6) 0.0391(4) Uani 1 1 d . . . .
F12 F 0.14176(15) 0.65969(14) 0.11177(5) 0.0307(3) Uani 1 1 d . . . .
O7W O 0.64187(17) 1.03560(18) 0.32638(5) 0.0261(3) Uani 1 1 d D . . .
O14W O 0.67009(17) 0.24025(16) 0.28032(5) 0.0258(3) Uani 1 1 d D . . .
O8W O 0.9894(2) 0.4913(2) 0.23875(8) 0.0451(5) Uani 1 1 d D . . .
H15A H 0.552(3) -0.054(3) 0.2748(4) 0.046(9) Uiso 1 1 d D . . .
H15B H 0.563(3) -0.046(3) 0.2265(7) 0.057(11) Uiso 1 1 d D . . .
H5WA H 0.378(3) 0.194(3) 0.2233(10) 0.073(13) Uiso 1 1 d D . . .
H5WB H 0.4936(13) 0.197(3) 0.2560(11) 0.076(13) Uiso 1 1 d D . . .
H13A H -0.320(3) -0.627(2) 0.1976(11) 0.062(11) Uiso 1 1 d D . . .
H13B H -0.376(4) -0.541(4) 0.1773(9) 0.090(15) Uiso 1 1 d D . . .
H2WA H 0.4327(16) 0.013(3) 0.1557(12) 0.065(13) Uiso 1 1 d D . . .
H2WB H 0.280(2) -0.036(4) 0.1466(12) 0.067(13) Uiso 1 1 d D . . .
H12A H -0.235(3) -0.5839(16) 0.2930(10) 0.072(13) Uiso 1 1 d D . . .
H12B H -0.127(3) -0.470(3) 0.3264(4) 0.062(11) Uiso 1 1 d D . . .
H14E H 0.707(4) 0.232(3) 0.2561(7) 0.067(12) Uiso 1 1 d D . . .
H14F H 0.674(3) 0.181(3) 0.3002(8) 0.052(10) Uiso 1 1 d D . . .
H7WA H 0.566(2) 0.985(4) 0.3404(12) 0.068(13) Uiso 1 1 d D . . .
H7WB H 0.715(3) 1.027(5) 0.3411(14) 0.12(2) Uiso 1 1 d D . . .
H1WA H 0.255(3) 0.186(2) 0.1656(10) 0.092(16) Uiso 1 1 d D . . .
H1WB H 0.363(3) 0.333(2) 0.1628(9) 0.071(13) Uiso 1 1 d D . . .
H10A H -0.028(3) -0.189(4) 0.2415(11) 0.093(17) Uiso 1 1 d D . . .
H10B H -0.045(4) -0.140(3) 0.2853(9) 0.091(16) Uiso 1 1 d D . . .
H11A H 0.181(3) -0.325(3) 0.1723(3) 0.060(11) Uiso 1 1 d D . . .
H11B H 0.116(2) -0.380(3) 0.2123(9) 0.074(13) Uiso 1 1 d D . . .
H4WA H 0.065(3) 0.125(2) 0.2162(8) 0.060(12) Uiso 1 1 d D . . .
H4WB H 0.047(3) 0.186(2) 0.2573(11) 0.094(17) Uiso 1 1 d D . . .
H3WA H 0.239(4) 0.494(2) 0.3033(3) 0.143(17) Uiso 1 1 d D . . .
H3WB H 0.1180(8) 0.4062(19) 0.2668(9) 0.143(17) Uiso 1 1 d D . . .
H6WA H 0.477(2) 0.6364(19) 0.3391(6) 0.020 Uiso 1 1 d D U . .
H6WB H 0.438(2) 0.747(2) 0.3374(6) 0.020 Uiso 1 1 d D U . .
H8WA H 0.959(5) 0.512(5) 0.2633(12) 0.16(3) Uiso 1 1 d D . . .
H8WB H 0.917(3) 0.406(2) 0.2264(14) 0.108(18) Uiso 1 1 d D . . .
H9WA H -0.3866(15) -0.273(2) 0.3034(7) 0.023 Uiso 1 1 d D U . .
H9WB H -0.2480(18) -0.1498(17) 0.3117(6) 0.023 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 0.0033 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'
Cu Cu 0.3201 1.2651 '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'
N N 0.0061 0.0033 '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_
_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
S1 Cu1 S2 117.77(2) . .
S3 Cu1 S1 117.61(2) . .
S3 Cu1 S2 118.35(2) . .
N1 Cu1 S1 97.86(5) . .
N1 Cu1 S2 98.52(5) . .
N1 Cu1 S3 98.77(5) . .
S3B Cu1B S1B 117.60(2) . .
S2B Cu1B S3B 118.52(2) . .
S2B Cu1B S1B 117.33(2) . .
N1B Cu1B S3B 97.98(5) . .
N1B Cu1B S1B 98.90(5) . .
N1B Cu1B S2B 98.85(5) . .
C10 S1 Cu1 113.55(7) . .
C10 S1 C1 102.03(10) . .
C1 S1 Cu1 96.73(7) . .
O1 S4 O3 111.78(10) . .
O1 S4 O2 112.01(10) . .
O2 S4 O3 112.33(9) . .
O6 S5 O5 111.41(9) . .
O4 S5 O6 112.08(10) . .
O4 S5 O5 112.20(9) . .
O7B S6B O9B 111.85(10) . .
O7B S6B O8B 112.09(10) . .
O8B S6B O9B 111.58(10) . .
C16B S3B Cu1B 113.82(7) . .
C16B S3B C7B 102.14(10) . .
C7B S3B Cu1B 97.11(8) . .
C10B S1B Cu1B 113.49(7) . .
C1B S1B Cu1B 96.83(7) . .
C1B S1B C10B 101.80(10) . .
O3B S4B O1B 110.51(10) . .
O3B S4B O2B 111.86(10) . .
O1B S4B O2B 112.95(10) . .
C4B S2B Cu1B 96.54(7) . .
C13B S2B Cu1B 114.24(7) . .
C13B S2B C4B 101.23(10) . .
C13 S2 Cu1 113.78(7) . .
C13 S2 C4 101.96(10) . .
C4 S2 Cu1 96.85(8) . .
C7 S3 Cu1 96.60(7) . .
C16 S3 Cu1 114.11(7) . .
C16 S3 C7 101.63(10) . .
O7 S6 O9 111.80(10) . .
O8 S6 O7 112.41(10) . .
O8 S6 O9 112.23(11) . .
O5B S5B O6B 113.34(11) . .
O4B S5B O5B 110.72(13) . .
O4B S5B O6B 111.72(11) . .
O1 Na3 O6 97.01(6) . .
O1 Na3 O7B 162.11(7) . .
O1 Na3 O10W 83.31(7) . .
O1 Na3 O9W 81.21(7) . .
O1 Na3 O7 99.08(7) . .
O6 Na3 O7B 98.54(6) . .
O6 Na3 O10W 82.30(6) . .
O6 Na3 O9W 146.09(8) . .
O7B Na3 O10W 90.03(6) . .
O7B Na3 O9W 80.95(7) . .
O9W Na3 O10W 63.82(7) . .
O7 Na3 O6 90.29(6) . .
O7 Na3 O7B 89.67(6) . .
O7 Na3 O10W 172.45(7) . .
O7 Na3 O9W 123.54(7) . .
O5 Na5 O5B 99.66(7) . .
O5 Na5 O5W 82.74(6) . .
O5 Na5 O15W 178.31(7) . .
O5 Na5 O11W 90.39(7) . .
O5W Na5 O5B 119.94(7) . .
O15W Na5 O5B 80.87(6) . .
O15W Na5 O5W 98.40(6) . .
O15W Na5 O11W 88.28(7) . .
O11W Na5 O5B 70.44(6) . .
O11W Na5 O5W 168.32(7) . .
O2W Na5 O5 91.42(7) . .
O2W Na5 O5B 151.09(7) . .
O2W Na5 O5W 87.75(7) . .
O2W Na5 O15W 87.38(7) . .
O2W Na5 O11W 82.97(7) . .
O3B Na4 O5 155.17(6) . .
O3B Na4 O9B 95.93(6) . .
O3B Na4 O4W 79.90(6) . .
O3B Na4 O5W 92.29(6) . .
O4B Na4 O3B 107.29(8) . .
O4B Na4 O5 91.55(7) . .
O4B Na4 O9B 94.60(7) . .
O4B Na4 O4W 172.21(8) . .
O4B Na4 O5W 77.58(7) . .
O9B Na4 O5 98.57(6) . .
O9B Na4 O4W 87.48(6) . .
O4W Na4 O5 80.71(6) . .
O5W Na4 O5 75.78(6) . .
O5W Na4 O9B 170.07(7) . .
O5W Na4 O4W 99.48(7) . .
O3 Na1 O3B 134.09(7) 1_665 .
O3 Na1 O1B 85.11(6) 1_665 .
O3 Na1 O3W 88.04(7) 1_665 .
O3 Na1 O1W 87.45(7) 1_665 .
O1B Na1 O3B 55.47(5) . .
O3W Na1 O3B 82.84(7) . .
O3W Na1 O1B 106.78(8) . .
O4W Na1 O3B 77.99(6) . .
O4W Na1 O3 145.11(8) . 1_665
O4W Na1 O1B 129.77(7) . .
O4W Na1 O3W 82.52(8) . .
O4W Na1 O1W 83.03(7) . .
O1W Na1 O3B 121.98(7) . .
O1W Na1 O1B 104.77(7) . .
O1W Na1 O3W 147.59(9) . .
O1B Na6 O1 113.71(7) 1_445 .
O1B Na6 O10W 152.81(8) 1_445 .
O1B Na6 O9W 89.41(8) 1_445 .
O1B Na6 O13W 98.20(9) 1_445 .
O1B Na6 O12W 88.80(7) 1_445 .
O10W Na6 O1 78.72(7) . .
O10W Na6 O9W 70.08(8) . .
O10W Na6 O12W 88.86(8) . .
O9W Na6 O1 74.52(7) . .
O13W Na6 O1 75.75(7) . .
O13W Na6 O10W 108.50(9) . .
O13W Na6 O9W 149.88(9) . .
O13W Na6 O12W 84.31(7) . .
O12W Na6 O1 151.55(7) . .
O12W Na6 O9W 125.15(8) . .
O3 Na2 O5B 170.86(8) 1_665 1_565
O3 Na2 O3W 87.17(7) 1_665 .
O3W Na2 O5B 84.84(8) . 1_565
O15W Na2 O3 103.74(7) 1_565 1_665
O15W Na2 O5B 84.67(7) 1_565 1_565
O15W Na2 O3W 167.76(8) 1_565 .
O11W Na2 O3 101.62(7) 1_565 1_665
O11W Na2 O5B 74.27(7) 1_565 1_565
O11W Na2 O3W 91.99(8) 1_565 .
O11W Na2 O15W 91.23(7) 1_565 1_565
O6W Na2 O3 102.67(8) . 1_665
O6W Na2 O5B 80.06(8) . 1_565
O6W Na2 O3W 78.31(9) . .
O6W Na2 O15W 93.66(8) . 1_565
O6W Na2 O11W 153.29(8) . 1_565
S4B O3B Na4 132.23(10) . .
S4B O3B Na1 93.60(8) . .
Na4 O3B Na1 84.65(6) . .
S4 O3 Na1 136.37(10) . 1_445
S4 O3 Na2 130.59(9) . 1_445
Na1 O3 Na2 92.30(6) 1_445 1_445
S4 O1 Na3 141.02(10) . .
S4 O1 Na6 103.46(9) . .
Na3 O1 Na6 87.58(6) . .
S5 O6 Na3 129.57(10) . .
S5 O5 Na5 132.47(10) . .
S5 O5 Na4 124.82(9) . .
Na5 O5 Na4 80.98(5) . .
S5B O5B Na5 102.04(11) . .
S5B O5B Na2 134.95(12) . 1_545
Na2 O5B Na5 77.34(6) 1_545 .
S5B O4B Na5 93.05(10) . .
S5B O4B Na4 144.64(12) . .
Na4 O4B Na5 80.90(6) . .
S6B O9B Na4 126.39(10) . .
S6B O7B Na3 121.51(10) . .
S4B O1B Na1 96.18(9) . .
S4B O1B Na6 149.11(11) . 1_665
Na6 O1B Na1 111.49(7) 1_665 .
Na3 O10W H10A 99(3) . .
Na3 O10W H10B 91(3) . .
Na6 O10W Na3 91.29(8) . .
Na6 O10W H10A 126(2) . .
Na6 O10W H10B 125(2) . .
H10A O10W H10B 107.9(14) . .
Na3 O9W H9WA 144.3(15) . .
Na3 O9W H9WB 94.9(14) . .
Na6 O9W Na3 91.14(8) . .
Na6 O9W H9WA 99.6(14) . .
Na6 O9W H9WB 133.3(16) . .
H9WA O9W H9WB 101.8(12) . .
Na6 O13W H13A 136(2) . .
Na6 O13W H13B 112(2) . .
H13A O13W H13B 107.3(14) . .
Na6 O12W H12A 97(2) . .
Na6 O12W H12B 121(2) . .
H12A O12W H12B 107.5(14) . .
Na1 O3W Na2 90.51(8) . .
Na1 O3W H3WA 107(4) . .
Na1 O3W H3WB 98.0(8) . .
Na2 O3W H3WA 100.3(7) . .
Na2 O3W H3WB 146(2) . .
H3WA O3W H3WB 108.4(13) . .
Na4 O4W H4WA 97(2) . .
Na4 O4W H4WB 98(3) . .
Na1 O4W Na4 88.42(7) . .
Na1 O4W H4WA 127.1(16) . .
Na1 O4W H4WB 124.9(14) . .
H4WA O4W H4WB 106.4(11) . .
Na1 O1W H1WA 130(3) . .
Na1 O1W H1WB 106(2) . .
H1WA O1W H1WB 109.9(15) . .
Na5 O5W H5WA 119(2) . .
Na5 O5W H5WB 116(2) . .
Na4 O5W Na5 86.71(6) . .
Na4 O5W H5WA 97(2) . .
Na4 O5W H5WB 126(2) . .
H5WA O5W H5WB 110.1(14) . .
Na5 O15W H15A 109.4(19) . .
Na5 O15W H15B 108(2) . .
Na2 O15W Na5 82.65(6) 1_545 .
Na2 O15W H15A 107.0(17) 1_545 .
Na2 O15W H15B 136.9(19) 1_545 .
H15A O15W H15B 108.3(14) . .
Na5 O11W H11A 112(2) . .
Na5 O11W H11B 123(2) . .
Na2 O11W Na5 82.62(7) 1_545 .
Na2 O11W H11A 129(2) 1_545 .
Na2 O11W H11B 101(2) 1_545 .
H11A O11W H11B 108.3(14) . .
Na2 O6W H6WA 141.0(14) . .
Na2 O6W H6WB 104.5(13) . .
H6WA O6W H6WB 106.2(12) . .
Na5 O2W H2WA 122(2) . .
Na5 O2W H2WB 107(2) . .
H2WA O2W H2WB 107.1(14) . .
S6 O7 Na3 147.03(10) . .
C3B N1B Cu1B 110.65(12) . .
C3B N1B C9B 107.56(16) . .
C9B N1B Cu1B 111.60(13) . .
C6B N1B Cu1B 111.35(13) . .
C6B N1B C3B 107.88(16) . .
C6B N1B C9B 107.62(16) . .
C6 N1 Cu1 110.57(12) . .
C3 N1 Cu1 111.90(12) . .
C3 N1 C6 107.75(16) . .
C9 N1 Cu1 111.06(13) . .
C9 N1 C6 107.86(16) . .
C9 N1 C3 107.54(16) . .
S4 C12 H12C 104.0(17) . .
S4 C12 H12D 108.5(17) . .
H12C C12 H12D 103(2) . .
C11 C12 S4 112.99(14) . .
C11 C12 H12C 113.5(18) . .
C11 C12 H12D 113.9(17) . .
C12 C11 H11C 107.7(18) . .
C12 C11 H11D 108.3(17) . .
C12 C11 C10 109.86(16) . .
H11C C11 H11D 105(2) . .
C10 C11 H11C 112.8(18) . .
C10 C11 H11D 113.2(17) . .
S1 C10 H10C 105.6(16) . .
S1 C10 H10D 109.9(17) . .
C11 C10 S1 114.36(14) . .
C11 C10 H10C 111.3(16) . .
C11 C10 H10D 112.0(17) . .
H10C C10 H10D 103(2) . .
S6B C18B H18A 108.1(18) . .
S6B C18B H18B 105.9(17) . .
H18A C18B H18B 110(2) . .
C17B C18B S6B 111.38(15) . .
C17B C18B H18A 110.1(18) . .
C17B C18B H18B 111.1(17) . .
C18B C17B H17A 108.8(18) . .
C18B C17B H17B 106.1(18) . .
H17A C17B H17B 105(2) . .
C16B C17B C18B 111.05(18) . .
C16B C17B H17A 111.1(18) . .
C16B C17B H17B 114.3(18) . .
S3B C16B H16A 106.0(18) . .
S3B C16B H16B 105.3(17) . .
C17B C16B S3B 113.93(14) . .
C17B C16B H16A 110.2(18) . .
C17B C16B H16B 110.0(17) . .
H16A C16B H16B 111(2) . .
S1B C10B H10E 108.4(18) . .
S1B C10B H10F 105.2(17) . .
H10E C10B H10F 105(2) . .
C11B C10B S1B 113.44(14) . .
C11B C10B H10E 113.3(18) . .
C11B C10B H10F 110.6(17) . .
C10B C11B H11E 109.7(18) . .
C10B C11B H11F 109.8(16) . .
C10B C11B C12B 111.27(17) . .
H11E C11B H11F 107(2) . .
C12B C11B H11E 111.0(18) . .
C12B C11B H11F 107.6(16) . .
S4B C12B H12E 102.7(16) . .
S4B C12B H12F 103.2(19) . .
C11B C12B S4B 110.97(14) . .
C11B C12B H12E 117.9(17) . .
C11B C12B H12F 114.4(19) . .
H12E C12B H12F 106(2) . .
S1B C1B H1BA 107.9(18) . .
S1B C1B H1BB 107.2(18) . .
H1BA C1B H1BB 112(3) . .
C2B C1B S1B 110.78(15) . .
C2B C1B H1BA 107.8(19) . .
C2B C1B H1BB 110.9(18) . .
C1B C2B H2BA 105.9(18) . .
C1B C2B H2BB 111.3(19) . .
C1B C2B C3B 116.55(18) . .
H2BA C2B H2BB 106(3) . .
C3B C2B H2BA 107.9(18) . .
C3B C2B H2BB 108.5(19) . .
N1B C3B C2B 117.41(17) . .
N1B C3B H3BA 108.9(17) . .
N1B C3B H3BB 107.6(18) . .
C2B C3B H3BA 108.7(17) . .
C2B C3B H3BB 105.6(18) . .
H3BA C3B H3BB 108(2) . .
N1B C9B H9BA 106.1(18) . .
N1B C9B H9BB 106.7(18) . .
N1B C9B C8B 117.53(18) . .
H9BA C9B H9BB 106(3) . .
C8B C9B H9BA 109.1(18) . .
C8B C9B H9BB 110.4(18) . .
C9B C8B H8BA 110.0(18) . .
C9B C8B H8BB 106.0(18) . .
C9B C8B C7B 116.28(18) . .
H8BA C8B H8BB 110(2) . .
C7B C8B H8BA 109.0(18) . .
C7B C8B H8BB 104.8(18) . .
S3B C7B H7BA 111.4(19) . .
S3B C7B H7BB 110.1(18) . .
C8B C7B S3B 110.54(15) . .
C8B C7B H7BA 104.9(19) . .
C8B C7B H7BB 112.9(18) . .
H7BA C7B H7BB 107(3) . .
N1B C6B H6BA 105.6(17) . .
N1B C6B H6BB 103.3(18) . .
N1B C6B C5B 117.30(18) . .
H6BA C6B H6BB 109(2) . .
C5B C6B H6BA 109.1(17) . .
C5B C6B H6BB 112.4(18) . .
C6B C5B H5BA 108.4(18) . .
C6B C5B H5BB 110.2(18) . .
H5BA C5B H5BB 109(2) . .
C4B C5B C6B 116.13(18) . .
C4B C5B H5BA 103.5(18) . .
C4B C5B H5BB 109.0(18) . .
S2B C4B H4BA 109.3(18) . .
S2B C4B H4BB 108.2(17) . .
C5B C4B S2B 110.63(15) . .
C5B C4B H4BA 108.2(18) . .
C5B C4B H4BB 110.6(17) . .
H4BA C4B H4BB 110(2) . .
S2B C13B H13C 108.9(17) . .
S2B C13B H13D 108.7(17) . .
H13C C13B H13D 105(2) . .
C14B C13B S2B 113.91(14) . .
C14B C13B H13C 110.7(17) . .
C14B C13B H13D 108.9(17) . .
C13B C14B H14A 109.5(18) . .
C13B C14B H14B 109.8(18) . .
C13B C14B C15B 111.83(17) . .
H14A C14B H14B 109(3) . .
C15B C14B H14A 108.9(18) . .
C15B C14B H14B 107.5(18) . .
S5B C15B H15C 106.8(17) . .
S5B C15B H15D 104.3(17) . .
C14B C15B S5B 111.52(15) . .
C14B C15B H15C 110.7(17) . .
C14B C15B H15D 113.3(18) . .
H15C C15B H15D 110(2) . .
S5 C15 H15E 105.8(17) . .
S5 C15 H15F 108.9(18) . .
H15E C15 H15F 108(2) . .
C14 C15 S5 110.58(14) . .
C14 C15 H15E 112.8(17) . .
C14 C15 H15F 110.6(18) . .
C15 C14 H14C 104.4(17) . .
C15 C14 H14D 108.1(17) . .
H14C C14 H14D 110(2) . .
C13 C14 C15 111.40(17) . .
C13 C14 H14C 113.7(17) . .
C13 C14 H14D 109.3(17) . .
S2 C13 H13E 105.7(17) . .
S2 C13 H13F 106.2(18) . .
C14 C13 S2 113.47(14) . .
C14 C13 H13E 109.1(17) . .
C14 C13 H13F 110.7(17) . .
H13E C13 H13F 112(2) . .
S2 C4 H4A 109.9(18) . .
S2 C4 H4B 110.4(19) . .
H4A C4 H4B 108(3) . .
C5 C4 S2 110.60(15) . .
C5 C4 H4A 110.2(18) . .
C5 C4 H4B 108.1(19) . .
C4 C5 H5A 104.4(17) . .
C4 C5 H5B 106.3(18) . .
H5A C5 H5B 113(2) . .
C6 C5 C4 116.28(18) . .
C6 C5 H5A 104.8(17) . .
C6 C5 H5B 112.3(18) . .
N1 C6 C5 117.21(18) . .
N1 C6 H6A 106.4(17) . .
N1 C6 H6B 107.5(18) . .
C5 C6 H6A 108.6(17) . .
C5 C6 H6B 109.9(17) . .
H6A C6 H6B 107(2) . .
N1 C3 H3A 107.3(16) . .
N1 C3 H3B 110.5(17) . .
N1 C3 C2 117.02(17) . .
H3A C3 H3B 106(2) . .
C2 C3 H3A 106.9(16) . .
C2 C3 H3B 108.2(17) . .
C3 C2 H2A 104.9(18) . .
C3 C2 H2B 109.8(18) . .
C3 C2 C1 116.25(18) . .
H2A C2 H2B 108(3) . .
C1 C2 H2A 108.1(19) . .
C1 C2 H2B 109.3(18) . .
S1 C1 H1A 109.1(17) . .
S1 C1 H1B 109.7(18) . .
C2 C1 S1 110.57(15) . .
C2 C1 H1A 109.7(17) . .
C2 C1 H1B 107.2(18) . .
H1A C1 H1B 111(2) . .
N1 C9 H9A 104.6(18) . .
N1 C9 H9B 105.1(17) . .
N1 C9 C8 117.59(18) . .
H9A C9 H9B 110(2) . .
C8 C9 H9A 107.5(17) . .
C8 C9 H9B 112.1(17) . .
C9 C8 H8A 107.1(17) . .
C9 C8 H8B 110.4(19) . .
C9 C8 C7 116.33(18) . .
H8A C8 H8B 110(3) . .
C7 C8 H8A 104.7(18) . .
C7 C8 H8B 107.6(19) . .
S3 C7 H7A 108.7(18) . .
S3 C7 H7B 106.9(19) . .
C8 C7 S3 110.74(15) . .
C8 C7 H7A 112.2(18) . .
C8 C7 H7B 110.2(19) . .
H7A C7 H7B 108(3) . .
S3 C16 H16C 104.6(17) . .
S3 C16 H16D 107.9(19) . .
H16C C16 H16D 114(2) . .
C17 C16 S3 114.42(14) . .
C17 C16 H16C 108.7(16) . .
C17 C16 H16D 107.7(18) . .
C16 C17 H17C 109.8(18) . .
C16 C17 H17D 111.5(18) . .
H17C C17 H17D 107(2) . .
C18 C17 C16 110.97(17) . .
C18 C17 H17C 109.1(18) . .
C18 C17 H17D 108.4(18) . .
S6 C18 H18C 106.4(17) . .
S6 C18 H18D 106.8(17) . .
C17 C18 S6 112.24(14) . .
C17 C18 H18C 111.1(18) . .
C17 C18 H18D 112.2(17) . .
H18C C18 H18D 108(2) . .
F2 P2 F1 89.60(9) . .
F2 P2 F3 178.69(10) . .
F2 P2 F4 90.47(10) . .
F2 P2 F5 89.64(10) . .
F2 P2 F6 90.88(10) . .
F3 P2 F1 89.39(9) . .
F3 P2 F5 89.52(9) . .
F4 P2 F1 89.34(9) . .
F4 P2 F3 90.35(9) . .
F4 P2 F5 178.74(10) . .
F5 P2 F1 89.41(8) . .
F6 P2 F1 179.45(10) . .
F6 P2 F3 90.13(10) . .
F6 P2 F4 90.94(9) . .
F6 P2 F5 90.32(9) . .
F7 P3 F8 91.01(10) . .
F7 P3 F9 90.06(10) . .
F7 P3 F10 90.17(10) . .
F7 P3 F11 91.08(10) . .
F7 P3 F12 179.30(11) . .
F8 P3 F9 89.97(10) . .
F8 P3 F10 178.73(10) . .
F8 P3 F11 90.64(10) . .
F8 P3 F12 89.19(9) . .
F9 P3 F10 89.56(9) . .
F9 P3 F12 89.27(9) . .
F10 P3 F12 89.63(9) . .
F11 P3 F9 178.69(11) . .
F11 P3 F10 89.80(10) . .
F11 P3 F12 89.59(9) . .
H7WA O7W H7WB 107.0(14) . .
H14E O14W H14F 108.4(14) . .
H8WA O8W H8WB 104.4(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 S1 2.2869(6) .
Cu1 S2 2.2890(6) .
Cu1 S3 2.2867(6) .
Cu1 N1 2.1264(17) .
Cu1B S3B 2.2911(6) .
Cu1B S1B 2.2941(6) .
Cu1B S2B 2.2873(6) .
Cu1B N1B 2.1245(17) .
S1 C10 1.817(2) .
S1 C1 1.819(2) .
S4 O3 1.4706(16) .
S4 O1 1.4556(16) .
S4 O2 1.4639(15) .
S5 O6 1.4701(16) .
S5 O5 1.4715(16) .
S5 O4 1.4622(16) .
S6B O9B 1.4694(16) .
S6B O7B 1.4632(16) .
S6B O8B 1.4642(16) .
S3B C16B 1.817(2) .
S3B C7B 1.821(2) .
S1B C10B 1.820(2) .
S1B C1B 1.819(2) .
S4B O3B 1.4593(16) .
S4B O1B 1.4596(16) .
S4B O2B 1.4610(17) .
S2B C4B 1.827(2) .
S2B C13B 1.818(2) .
S2 C13 1.820(2) .
S2 C4 1.820(2) .
S3 C7 1.821(2) .
S3 C16 1.816(2) .
S6 O7 1.4674(16) .
S6 O9 1.4682(17) .
S6 O8 1.4539(17) .
S5B O5B 1.4581(18) .
S5B O6B 1.4619(17) .
S5B O4B 1.4556(18) .
Na3 O1 2.3318(18) .
Na3 O6 2.4852(19) .
Na3 O7B 2.4870(19) .
Na3 O10W 2.642(3) .
Na3 O9W 2.582(3) .
Na3 O7 2.4187(19) .
Na5 O5 2.3591(18) .
Na5 O5B 2.595(2) .
Na5 O5W 2.4500(19) .
Na5 O15W 2.4116(19) .
Na5 O11W 2.432(2) .
Na5 O2W 2.3480(19) .
Na4 O3B 2.3452(18) .
Na4 O5 2.7526(18) .
Na4 O4B 2.2928(19) .
Na4 O9B 2.4127(18) .
Na4 O4W 2.481(2) .
Na4 O5W 2.4044(19) .
Na1 O3B 2.6073(19) .
Na1 O3 2.3404(18) 1_665
Na1 O1B 2.545(2) .
Na1 O3W 2.388(2) .
Na1 O4W 2.3062(19) .
Na1 O1W 2.383(2) .
Na6 O1 2.826(2) .
Na6 O1B 2.3614(19) 1_445
Na6 O10W 2.368(2) .
Na6 O9W 2.440(2) .
Na6 O13W 2.368(2) .
Na6 O12W 2.412(2) .
Na2 O3 2.3700(18) 1_665
Na2 O5B 2.455(2) 1_565
Na2 O3W 2.396(2) .
Na2 O15W 2.3699(19) 1_565
Na2 O11W 2.350(2) 1_565
Na2 O6W 2.302(2) .
O3 Na1 2.3405(18) 1_445
O3 Na2 2.3702(18) 1_445
O5B Na2 2.455(2) 1_545
O1B Na6 2.3614(19) 1_665
O10W H10A 0.983(10) .
O10W H10B 0.984(10) .
O9W H9WA 1.015(9) .
O9W H9WB 0.991(9) .
O13W H13A 0.979(10) .
O13W H13B 0.982(10) .
O12W H12A 0.979(10) .
O12W H12B 0.977(10) .
O3W H3WA 0.984(7) .
O3W H3WB 0.977(10) .
O4W H4WA 0.994(7) .
O4W H4WB 0.990(9) .
O1W H1WA 0.975(10) .
O1W H1WB 0.974(10) .
O5W H5WA 0.973(10) .
O5W H5WB 0.969(10) .
O15W Na2 2.3699(19) 1_545
O15W H15A 0.979(10) .
O15W H15B 0.972(10) .
O11W Na2 2.350(2) 1_545
O11W H11A 0.976(10) .
O11W H11B 0.977(10) .
O6W H6WA 0.997(9) .
O6W H6WB 0.999(9) .
O2W H2WA 0.981(10) .
O2W H2WB 0.984(10) .
N1B C3B 1.494(3) .
N1B C9B 1.498(3) .
N1B C6B 1.489(3) .
N1 C6 1.499(3) .
N1 C3 1.494(3) .
N1 C9 1.489(3) .
C12 H12C 0.91(3) .
C12 H12D 0.94(3) .
C12 C11 1.522(3) .
C11 H11C 0.93(3) .
C11 H11D 0.96(3) .
C11 C10 1.528(3) .
C10 H10C 0.99(3) .
C10 H10D 0.97(3) .
C18B H18A 0.91(3) .
C18B H18B 0.97(3) .
C18B C17B 1.530(3) .
C17B H17A 0.94(3) .
C17B H17B 0.93(3) .
C17B C16B 1.521(3) .
C16B H16A 0.90(3) .
C16B H16B 0.97(3) .
C10B H10E 0.91(3) .
C10B H10F 0.95(3) .
C10B C11B 1.523(3) .
C11B H11E 0.91(3) .
C11B H11F 1.04(3) .
C11B C12B 1.524(3) .
C12B H12E 0.98(3) .
C12B H12F 0.87(3) .
C1B H1BA 0.92(3) .
C1B H1BB 0.94(3) .
C1B C2B 1.525(3) .
C2B H2BA 0.94(3) .
C2B H2BB 0.91(3) .
C2B C3B 1.529(3) .
C3B H3BA 0.97(3) .
C3B H3BB 0.94(3) .
C9B H9BA 0.91(3) .
C9B H9BB 0.93(3) .
C9B C8B 1.527(3) .
C8B H8BA 0.96(3) .
C8B H8BB 0.96(3) .
C8B C7B 1.529(3) .
C7B H7BA 0.89(3) .
C7B H7BB 0.95(3) .
C6B H6BA 0.97(3) .
C6B H6BB 0.95(3) .
C6B C5B 1.529(3) .
C5B H5BA 0.94(3) .
C5B H5BB 0.94(3) .
C5B C4B 1.527(3) .
C4B H4BA 0.93(3) .
C4B H4BB 0.98(3) .
C13B H13C 0.94(3) .
C13B H13D 0.95(3) .
C13B C14B 1.521(3) .
C14B H14A 0.92(3) .
C14B H14B 0.90(3) .
C14B C15B 1.525(3) .
C15B H15C 0.97(3) .
C15B H15D 0.93(3) .
C15 H15E 0.97(3) .
C15 H15F 0.92(3) .
C15 C14 1.530(3) .
C14 H14C 0.98(3) .
C14 H14D 0.99(3) .
C14 C13 1.520(3) .
C13 H13E 0.93(3) .
C13 H13F 0.91(3) .
C4 H4A 0.96(3) .
C4 H4B 0.89(3) .
C4 C5 1.531(3) .
C5 H5A 0.98(3) .
C5 H5B 0.94(3) .
C5 C6 1.530(3) .
C6 H6A 0.98(3) .
C6 H6B 0.96(3) .
C3 H3A 1.00(3) .
C3 H3B 0.99(3) .
C3 C2 1.527(3) .
C2 H2A 0.91(3) .
C2 H2B 0.94(3) .
C2 C1 1.529(3) .
C1 H1A 1.00(3) .
C1 H1B 0.92(3) .
C9 H9A 0.95(3) .
C9 H9B 0.97(3) .
C9 C8 1.527(3) .
C8 H8A 0.97(3) .
C8 H8B 0.90(3) .
C8 C7 1.530(3) .
C7 H7A 0.94(3) .
C7 H7B 0.90(3) .
C16 H16C 0.97(3) .
C16 H16D 0.89(3) .
C16 C17 1.527(3) .
C17 H17C 0.95(3) .
C17 H17D 0.94(3) .
C17 C18 1.524(3) .
C18 H18C 0.93(3) .
C18 H18D 0.98(3) .
P2 F1 1.6223(15) .
P2 F2 1.5929(17) .
P2 F3 1.5979(16) .
P2 F4 1.5949(16) .
P2 F5 1.6053(16) .
P2 F6 1.5942(16) .
P3 F7 1.5880(17) .
P3 F8 1.5907(16) .
P3 F9 1.6040(16) .
P3 F10 1.6047(16) .
P3 F11 1.5928(16) .
P3 F12 1.6136(15) .
O7W H7WA 0.985(10) .
O7W H7WB 0.985(10) .
O14W H14E 0.974(10) .
O14W H14F 0.979(10) .
O8W H8WA 0.985(10) .
O8W H8WB 0.980(10) .
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
O15W H15A O7W 0.979(10) 1.827(10) 2.805(2) 176(3) 1_545
O15W H15B O7 0.972(10) 1.863(13) 2.818(2) 167(3) 1_655
O5W H5WA O1W 0.973(10) 1.837(10) 2.808(2) 175(3) .
O5W H5WB O14W 0.969(10) 1.928(14) 2.865(2) 162(3) .
O2W H2WA O8 0.981(10) 1.873(10) 2.850(2) 174(4) 1_655
O12W H12A O14W 0.979(10) 1.831(15) 2.779(2) 162(4) 1_445
O12W H12B F1 0.977(10) 1.923(13) 2.886(2) 168(3) 2_556
O14W H14E O9 0.974(10) 1.819(12) 2.762(2) 162(3) 1_655
O14W H14F O7W 0.979(10) 1.835(14) 2.788(2) 164(3) 1_545
O7W H7WA O6B 0.985(10) 1.855(12) 2.831(2) 171(4) 1_565
O7W H7WB O8B 0.985(10) 1.922(19) 2.871(2) 161(5) 1_665
O1W H1WA O4 0.975(10) 1.939(12) 2.893(2) 166(3) .
O1W H1WB O2 0.974(10) 1.881(16) 2.793(2) 155(3) 1_665
O10W H10A O5 0.983(10) 1.87(2) 2.790(3) 155(4) .
O10W H10B O9B 0.984(10) 1.872(15) 2.838(3) 167(4) .
O11W H11A F12 0.976(10) 1.925(11) 2.897(2) 173(3) 1_545
O11W H11B O8W 0.977(10) 1.867(12) 2.830(3) 168(3) 1_445
O4W H4WA O6 0.994(7) 1.786(8) 2.764(2) 167(2) .
O4W H4WB O7B 0.990(9) 1.929(9) 2.851(2) 154(2) .
O6W H6WA O2B 0.997(9) 1.732(9) 2.702(3) 163(2) .
O6W H6WB O6B 0.999(9) 1.887(10) 2.861(3) 164.0(19) 1_565
O8W H8WA O12W 0.985(10) 1.90(2) 2.831(3) 157(4) 1_665
O8W H8WB O9 0.980(10) 1.875(13) 2.847(3) 171(4) 1_655
O9W H9WB O8B 0.991(9) 1.851(10) 2.841(3) 178(3) .
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_4
Cu1 S1 C10 C11 -23.98(18) .
Cu1 S1 C1 C2 -67.95(15) .
Cu1 S2 C13 C14 -26.77(17) .
Cu1 S2 C4 C5 -66.88(15) .
Cu1 S3 C7 C8 -66.97(15) .
Cu1 S3 C16 C17 -23.15(18) .
Cu1 N1 C6 C5 57.6(2) .
Cu1 N1 C3 C2 56.4(2) .
Cu1 N1 C9 C8 56.4(2) .
Cu1B S3B C16B C17B 26.18(18) .
Cu1B S3B C7B C8B 67.45(15) .
Cu1B S1B C10B C11B 25.06(18) .
Cu1B S1B C1B C2B 66.27(15) .
Cu1B S2B C4B C5B 67.07(15) .
Cu1B S2B C13B C14B 23.84(18) .
Cu1B N1B C3B C2B -57.0(2) .
Cu1B N1B C9B C8B -56.4(2) .
Cu1B N1B C6B C5B -56.3(2) .
S4 C12 C11 C10 -168.76(15) .
S5 C15 C14 C13 -167.18(15) .
S6B C18B C17B C16B 166.70(15) .
S1B C10B C11B C12B 175.73(15) .
S1B C1B C2B C3B -78.6(2) .
S2B C13B C14B C15B 172.23(15) .
S2 C4 C5 C6 78.6(2) .
S3 C16 C17 C18 -171.88(15) .
O3B S4B O1B Na1 19.73(11) .
O3B S4B O1B Na6 173.69(19) 1_665
O3B S4B C12B C11B -64.53(18) .
O3 S4 O1 Na3 -58.30(19) .
O3 S4 O1 Na6 44.80(10) .
O3 S4 C12 C11 -175.12(15) .
O1 S4 O3 Na1 -116.71(15) 1_445
O1 S4 O3 Na2 75.99(15) 1_445
O1 S4 C12 C11 65.31(18) .
O6 S5 O5 Na5 -156.10(12) .
O6 S5 O5 Na4 -43.90(13) .
O6 S5 C15 C14 63.68(17) .
O5 S5 O6 Na3 -51.55(14) .
O5 S5 C15 C14 -177.16(15) .
O5B S5B O4B Na5 -11.83(11) .
O5B S5B O4B Na4 66.7(2) .
O5B S5B C15B C14B 179.13(17) .
O6B S5B O5B Na5 -113.36(10) .
O6B S5B O5B Na2 -29.3(2) 1_545
O6B S5B O4B Na5 115.52(9) .
O6B S5B O4B Na4 -165.94(19) .
O6B S5B C15B C14B 57.44(18) .
O4B S5B O5B Na5 13.09(12) .
O4B S5B O5B Na2 97.13(19) 1_545
O4B S5B C15B C14B -62.01(19) .
O9B S6B O7B Na3 52.01(13) .
O9B S6B C18B C17B -58.77(17) .
O7B S6B O9B Na4 53.47(14) .
O7B S6B C18B C17B -178.75(15) .
O8B S6B O9B Na4 179.94(10) .
O8B S6B O7B Na3 -74.18(13) .
O8B S6B C18B C17B 60.82(17) .
O1B S4B O3B Na4 66.89(15) .
O1B S4B O3B Na1 -19.16(10) .
O1B S4B C12B C11B 176.58(15) .
O2B S4B O3B Na4 -166.33(12) .
O2B S4B O3B Na1 107.62(9) .
O2B S4B O1B Na1 -106.44(10) .
O2B S4B O1B Na6 47.5(2) 1_665
O2B S4B C12B C11B 54.82(18) .
O4 S5 O6 Na3 -178.20(10) .
O4 S5 O5 Na5 -29.51(16) .
O4 S5 O5 Na4 82.69(12) .
O4 S5 C15 C14 -56.36(17) .
O7 S6 C18 C17 68.77(18) .
O9 S6 O7 Na3 -72.0(2) .
O9 S6 C18 C17 -172.06(16) .
O8 S6 O7 Na3 160.75(17) .
O8 S6 C18 C17 -52.15(18) .
O2 S4 O3 Na1 10.18(18) 1_445
O2 S4 O3 Na2 -157.11(12) 1_445
O2 S4 O1 Na3 174.63(14) .
O2 S4 O1 Na6 -82.27(10) .
O2 S4 C12 C11 -55.20(18) .
N1B C9B C8B C7B 69.9(3) .
N1B C6B C5B C4B 70.9(3) .
N1 C3 C2 C1 -69.7(3) .
N1 C9 C8 C7 -70.5(3) .
C12 C11 C10 S1 -175.46(15) .
C10 S1 C1 C2 176.18(15) .
C18B C17B C16B S3B -179.33(15) .
C16B S3B C7B C8B -176.25(15) .
C10B S1B C1B C2B -177.94(15) .
C10B C11B C12B S4B 168.21(15) .
C1B S1B C10B C11B -77.84(17) .
C1B C2B C3B N1B 71.3(3) .
C3B N1B C9B C8B 65.1(2) .
C3B N1B C6B C5B -177.93(18) .
C9B N1B C3B C2B -179.13(18) .
C9B N1B C6B C5B 66.3(2) .
C9B C8B C7B S3B -78.4(2) .
C7B S3B C16B C17B -77.31(17) .
C6B N1B C3B C2B 65.0(2) .
C6B N1B C9B C8B -178.85(18) .
C6B C5B C4B S2B -79.3(2) .
C4B S2B C13B C14B -78.68(17) .
C13B S2B C4B C5B -176.57(15) .
C13B C14B C15B S5B 166.69(16) .
C15 C14 C13 S2 -178.57(15) .
C13 S2 C4 C5 176.98(15) .
C4 S2 C13 C14 76.33(17) .
C4 C5 C6 N1 -71.2(3) .
C6 N1 C3 C2 178.11(18) .
C6 N1 C9 C8 -64.9(2) .
C3 N1 C6 C5 -65.0(2) .
C3 N1 C9 C8 179.16(18) .
C3 C2 C1 S1 79.0(2) .
C1 S1 C10 C11 78.94(18) .
C9 N1 C6 C5 179.18(18) .
C9 N1 C3 C2 -65.9(2) .
C9 C8 C7 S3 78.7(2) .
C7 S3 C16 C17 79.61(17) .
C16 S3 C7 C8 176.69(15) .
C16 C17 C18 S6 -169.88(15) .
