#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/87/2208703.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_2208703
loop_
_publ_author_name
'Bauch, Christian'
'Zherlitsyna, Larissa'
'Auner, Norbert'
'Bolte, Michael'
_publ_section_title
Octabutanol(dodecaoxidododecaphenyl[18.4.0]dodecasiloxane)tetracopper(II)tetrasodium(I)
_journal_coeditor_code           SG2008
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m705
_journal_page_last               m707
_journal_paper_doi               10.1107/S1600536806007021
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu4 Na4 (C6 H5 O2 Si)12 (C4 H10 O)8]'
_chemical_formula_moiety         'C104 H140 Cu4 Na4 O32 Si12'
_chemical_formula_sum            'C104 H140 Cu4 Na4 O32 Si12'
_chemical_formula_weight         2585.36
_chemical_name_systematic
;
Octabutanol(dodecaoxidododecaphenyl[18.4.0]dodecasiloxane)tetracopper(II)
tetrasodium(I)
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.3142(14)
_cell_length_b                   31.3142(14)
_cell_length_c                   12.6792(7)
_cell_measurement_reflns_used    30540
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      2.0
_cell_volume                     12433.0(10)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2001'
_computing_molecular_graphics
;
XP in SHELXTL-Plus (Sheldrick, 1991) and MERCURY (Bruno et al.,
2002)
;
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS-II two-circle'
_diffrn_measurement_method       ω
_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  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            41700
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  0.8583
_exptl_absorpt_correction_T_min  0.6636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5392
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.353
_refine_diff_density_min         -0.494
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5642
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0928P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1333
_reflns_number_gt                4291
_reflns_number_total             5642
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sg2008.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 'Tetragonal' changed to 'tetragonal'
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      'I 41/a'
_cod_database_code               2208703
_cod_database_fobs_code          2208703
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
loop_
_atom_site_type_symbol
_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
Cu Cu1 0.476259(12) 0.291925(12) 0.52615(3) 0.03444(14) Uani d . 1
O O1 0.53412(7) 0.26934(7) 0.53542(19) 0.0418(5) Uani d . 1
O O2 0.49247(7) 0.35073(7) 0.52842(18) 0.0430(5) Uani d . 1
O O3 0.41835(7) 0.30760(7) 0.50208(19) 0.0451(5) Uani d . 1
Si Si1 0.57834(3) 0.29319(3) 0.56273(7) 0.0355(2) Uani d . 1
C C11 0.58796(11) 0.29633(11) 0.7073(3) 0.0424(7) Uani d . 1
C C12 0.55456(14) 0.30319(15) 0.7770(3) 0.0588(10) Uani d . 1
H H12 0.5262 0.3037 0.7505 0.071 Uiso calc R 1
C C13 0.56107(16) 0.30929(16) 0.8841(3) 0.0671(12) Uani d . 1
H H13 0.5375 0.3147 0.9294 0.081 Uiso calc R 1
C C14 0.60092(18) 0.3075(2) 0.9236(4) 0.0884(17) Uani d . 1
H H14 0.6058 0.3120 0.9967 0.106 Uiso calc R 1
C C15 0.63461(19) 0.2991(3) 0.8561(4) 0.132(3) Uani d . 1
H H15 0.6627 0.2970 0.8837 0.158 Uiso calc R 1
C C16 0.62800(15) 0.2937(2) 0.7499(4) 0.0892(19) Uani d . 1
H H16 0.6517 0.2880 0.7052 0.107 Uiso calc R 1
O O11 0.61813(7) 0.26976(7) 0.50272(17) 0.0413(5) Uani d . 1
O O12 0.57716(7) 0.34158(7) 0.51415(17) 0.0402(5) Uani d . 1
Si Si2 0.53623(3) 0.37472(3) 0.50300(7) 0.0379(2) Uani d . 1
C C21 0.54552(11) 0.42085(11) 0.5924(3) 0.0449(8) Uani d . 1
C C22 0.5477(2) 0.41529(16) 0.7012(3) 0.0801(15) Uani d . 1
H H22 0.5435 0.3875 0.7296 0.096 Uiso calc R 1
C C23 0.52908(19) 0.45635(14) 0.1678(4) 0.0784(14) Uani d . 1
H H23 0.5047 0.4603 0.2113 0.094 Uiso calc R 1
C C24 0.5622(2) 0.48879(19) 0.7304(5) 0.0894(17) Uani d . 1
H H24 0.5685 0.5119 0.7766 0.107 Uiso calc R 1
C C25 0.5596(2) 0.49535(17) 0.6243(5) 0.100(2) Uani d . 1
H H25 0.5641 0.5231 0.5964 0.120 Uiso calc R 1
C C26 0.5503(2) 0.46152(14) 0.5562(4) 0.0770(14) Uani d . 1
H H26 0.5472 0.4670 0.4829 0.092 Uiso calc R 1
O O23 0.53765(8) 0.39406(7) 0.38371(17) 0.0451(6) Uani d . 1
Si Si3 0.53235(3) 0.37502(3) 0.26395(7) 0.0383(2) Uani d . 1
C C31 0.55072(11) 0.41815(11) 0.1732(3) 0.0425(7) Uani d . 1
C C32 0.5558(2) 0.4489(2) 0.7693(4) 0.0940(18) Uani d . 1
H H32 0.5569 0.4441 0.8432 0.113 Uiso calc R 1
C C33 0.5415(2) 0.48928(15) 0.1012(4) 0.0827(15) Uani d . 1
H H33 0.5249 0.5146 0.0967 0.099 Uiso calc R 1
C C34 0.57759(19) 0.48494(17) 0.0425(4) 0.0780(14) Uani d . 1
H H34 0.5870 0.5076 -0.0016 0.094 Uiso calc R 1
C C35 0.5998(2) 0.4484(2) 0.0475(5) 0.100(2) Uani d . 1
H H35 0.6252 0.4456 0.0071 0.120 Uiso calc R 1
C C36 0.58642(17) 0.41423(18) 0.1109(4) 0.0791(15) Uani d . 1
H H36 0.6021 0.3883 0.1108 0.095 Uiso calc R 1
Na Na1 0.43095(6) 0.37271(5) 0.42291(16) 0.0709(5) Uani d . 1
O O41 0.42985(12) 0.41312(12) 0.5813(3) 0.0831(10) Uani d . 1
H H41 0.4525 0.3990 0.5875 0.100 Uiso calc R 1
C C41 0.4328(2) 0.4493(2) 0.6389(5) 0.0984(19) Uani d D 1
H H41A 0.4563 0.4670 0.6105 0.118 Uiso calc R 1
H H41B 0.4402 0.4416 0.7124 0.118 Uiso calc R 1
C C42 0.3932(3) 0.4749(4) 0.6397(8) 0.181(5) Uani d D 1
H H42A 0.3995 0.5025 0.6743 0.217 Uiso calc R 1
H H42B 0.3852 0.4811 0.5658 0.217 Uiso calc R 1
C C43 0.3571(3) 0.4563(3) 0.6910(17) 0.250(9) Uani d D 1
H H43A 0.3658 0.4490 0.7639 0.301 Uiso calc R 1
H H43B 0.3506 0.4291 0.6546 0.301 Uiso calc R 1
C C44 0.3160(4) 0.4816(3) 0.6980(9) 0.194(6) Uani d D 1
H H44A 0.2937 0.4639 0.7301 0.290 Uiso calc R 1
H H44B 0.3070 0.4902 0.6270 0.290 Uiso calc R 1
H H44C 0.3206 0.5071 0.7414 0.290 Uiso calc R 1
O O51 0.38282(14) 0.40717(14) 0.3238(4) 0.1145(15) Uani d . 1
H H51 0.3823 0.3815 0.3045 0.137 Uiso calc R 1
C C51 0.3435(2) 0.4242(3) 0.3138(7) 0.118(2) Uani d D 1
H H51A 0.3405 0.4481 0.3642 0.141 Uiso calc R 1
H H51B 0.3220 0.4023 0.3329 0.141 Uiso calc R 1
C C52 0.3340(5) 0.4401(5) 0.2059(11) 0.274(11) Uani d D 1
H H52A 0.3096 0.4599 0.2149 0.328 Uiso calc R 1
H H52B 0.3588 0.4582 0.1870 0.328 Uiso calc R 1
C C53 0.3245(7) 0.4168(5) 0.1131(11) 0.282(10) Uani d D 1
H H53A 0.2985 0.3999 0.1284 0.338 Uiso calc R 1
H H53B 0.3480 0.3960 0.1037 0.338 Uiso calc R 1
C C54 0.3176(4) 0.4371(4) 0.0090(10) 0.211(7) Uani d D 1
H H54A 0.3131 0.4149 -0.0444 0.317 Uiso calc R 1
H H54B 0.3428 0.4541 -0.0098 0.317 Uiso calc R 1
H H54C 0.2925 0.4556 0.0124 0.317 Uiso calc R 1
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'
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'
Si Si 0.0817 0.0704 '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
O3 Cu1 O2 . . 90.40(10)
O3 Cu1 O1 . . 171.58(10)
O2 Cu1 O1 . . 95.84(10)
O3 Cu1 O1 . 6_554 96.00(10)
O2 Cu1 O1 . 6_554 172.77(10)
O1 Cu1 O1 . 6_554 78.13(10)
O3 Cu1 Cu1 . 6_554 133.94(7)
O2 Cu1 Cu1 . 6_554 135.06(7)
O1 Cu1 Cu1 . 6_554 39.28(7)
O1 Cu1 Cu1 6_554 6_554 39.27(7)
O3 Cu1 Na1 . . 45.91(8)
O2 Cu1 Na1 . . 50.09(8)
O1 Cu1 Na1 . . 136.72(8)
O1 Cu1 Na1 6_554 . 137.12(8)
Cu1 Cu1 Na1 6_554 . 155.71(4)
Si1 O1 Cu1 . . 130.09(13)
Si1 O1 Cu1 . 6_554 127.78(13)
Cu1 O1 Cu1 . 6_554 101.45(10)
Si2 O2 Cu1 . . 132.78(14)
Si2 O2 Na1 . . 115.70(13)
Cu1 O2 Na1 . . 93.08(10)
Si3 O3 Cu1 16_656 . 135.10(15)
Si3 O3 Na1 16_656 . 122.14(14)
Cu1 O3 Na1 . . 97.74(11)
O1 Si1 O11 . . 110.31(12)
O1 Si1 O12 . . 109.21(12)
O11 Si1 O12 . . 104.95(12)
O1 Si1 C11 . . 112.05(15)
O11 Si1 C11 . . 111.06(14)
O12 Si1 C11 . . 109.00(14)
O1 Si1 Na1 . 11_666 105.87(10)
O11 Si1 Na1 . 11_666 52.04(9)
O12 Si1 Na1 . 11_666 57.09(9)
C11 Si1 Na1 . 11_666 142.07(12)
C16 C11 C12 . . 116.7(3)
C16 C11 Si1 . . 122.3(3)
C12 C11 Si1 . . 121.0(3)
C13 C12 C11 . . 122.4(4)
C13 C12 H12 . . 118.8
C11 C12 H12 . . 118.8
C14 C13 C12 . . 119.7(4)
C14 C13 H13 . . 120.2
C12 C13 H13 . . 120.2
C13 C14 C15 . . 119.0(4)
C13 C14 H14 . . 120.5
C15 C14 H14 . . 120.5
C16 C15 C14 . . 121.0(5)
C16 C15 H15 . . 119.5
C14 C15 H15 . . 119.5
C11 C16 C15 . . 121.2(5)
C11 C16 H16 . . 119.4
C15 C16 H16 . . 119.4
Si1 O11 Si3 . 11_666 126.87(14)
Si1 O11 Na1 . 11_666 99.62(11)
Si3 O11 Na1 11_666 11_666 116.61(11)
Si1 O12 Si2 . . 129.08(15)
Si1 O12 Na1 . 11_666 94.16(10)
Si2 O12 Na1 . 11_666 118.08(11)
O2 Si2 O23 . . 112.70(13)
O2 Si2 O12 . . 110.63(12)
O23 Si2 O12 . . 106.92(13)
O2 Si2 C21 . . 112.15(15)
O23 Si2 C21 . . 105.85(15)
O12 Si2 C21 . . 108.29(14)
O23 Si2 Na1 . . 76.10(10)
O12 Si2 Na1 . . 138.90(9)
C21 Si2 Na1 . . 110.07(12)
C26 C21 C22 . . 116.5(4)
C26 C21 Si2 . . 122.5(3)
C22 C21 Si2 . . 121.0(3)
C32 C22 C21 . . 122.1(5)
C32 C22 H22 . . 118.9
C21 C22 H22 . . 118.9
C31 C23 C33 . . 122.5(5)
C31 C23 H23 . . 118.7
C33 C23 H23 . . 118.7
C32 C24 C25 . . 119.2(4)
C32 C24 H24 . . 120.4
C25 C24 H24 . . 120.4
C24 C25 C26 . . 120.6(5)
C24 C25 H25 . . 119.7
C26 C25 H25 . . 119.7
C21 C26 C25 . . 121.5(5)
C21 C26 H26 . . 119.2
C25 C26 H26 . . 119.2
Si2 O23 Si3 . . 136.19(16)
O3 Si3 O23 11_666 . 112.32(13)
O3 Si3 O11 11_666 16_656 111.29(12)
O23 Si3 O11 . 16_656 105.36(13)
O3 Si3 C31 11_666 . 112.79(15)
O23 Si3 C31 . . 106.07(14)
O11 Si3 C31 16_656 . 108.60(14)
O23 Si3 Na1 . 11_666 83.44(10)
O11 Si3 Na1 16_656 11_666 140.90(9)
C31 Si3 Na1 . 11_666 105.06(12)
C36 C31 C23 . . 116.7(4)
C36 C31 Si3 . . 122.7(3)
C23 C31 Si3 . . 120.5(3)
C24 C32 C22 . . 120.0(5)
C24 C32 H32 . . 120.0
C22 C32 H32 . . 120.0
C34 C33 C23 . . 119.4(5)
C34 C33 H33 . . 120.3
C23 C33 H33 . . 120.3
C35 C34 C33 . . 119.4(5)
C35 C34 H34 . . 120.3
C33 C34 H34 . . 120.3
C34 C35 C36 . . 121.5(5)
C34 C35 H35 . . 119.2
C36 C35 H35 . . 119.2
C31 C36 C35 . . 120.3(5)
C31 C36 H36 . . 119.9
C35 C36 H36 . . 119.9
O51 Na1 O3 . . 123.71(16)
O51 Na1 O41 . . 102.01(17)
O3 Na1 O41 . . 95.76(13)
O51 Na1 O2 . . 166.71(16)
O3 Na1 O2 . . 69.37(9)
O41 Na1 O2 . . 72.45(11)
O51 Na1 O11 . 16_656 87.01(16)
O3 Na1 O11 . 16_656 114.07(11)
O41 Na1 O11 . 16_656 136.95(13)
O2 Na1 O11 . 16_656 89.19(9)
O51 Na1 O12 . 16_656 66.95(15)
O3 Na1 O12 . 16_656 82.97(9)
O41 Na1 O12 . 16_656 164.82(13)
O2 Na1 O12 . 16_656 120.56(10)
O11 Na1 O12 16_656 16_656 55.43(8)
O51 Na1 Cu1 . . 156.06(14)
O3 Na1 Cu1 . . 36.35(6)
O41 Na1 Cu1 . . 94.71(10)
O2 Na1 Cu1 . . 36.83(6)
O11 Na1 Cu1 16_656 . 92.40(7)
O12 Na1 Cu1 16_656 . 93.13(7)
O51 Na1 Si1 . 16_656 82.18(16)
O3 Na1 Si1 . 16_656 93.56(9)
O41 Na1 Si1 . 16_656 165.16(12)
O2 Na1 Si1 . 16_656 100.28(8)
O11 Na1 Si1 16_656 16_656 28.34(5)
O12 Na1 Si1 16_656 16_656 28.75(5)
Cu1 Na1 Si1 . 16_656 86.00(5)
O51 Na1 Si3 . 16_656 100.66(13)
O3 Na1 Si3 . 16_656 23.07(6)
O41 Na1 Si3 . 16_656 103.61(11)
O2 Na1 Si3 . 16_656 92.45(7)
O11 Na1 Si3 16_656 16_656 116.07(8)
O12 Na1 Si3 16_656 16_656 69.81(6)
Cu1 Na1 Si3 . 16_656 58.33(3)
Si1 Na1 Si3 16_656 16_656 89.41(5)
O51 Na1 Si2 . . 143.08(14)
O3 Na1 Si2 . . 92.95(8)
O41 Na1 Si2 . . 75.82(10)
O2 Na1 Si2 . . 24.63(6)
O11 Na1 Si2 16_656 . 72.48(6)
O12 Na1 Si2 16_656 . 119.31(8)
Cu1 Na1 Si2 . . 57.82(3)
Si1 Na1 Si2 16_656 . 92.21(5)
Si3 Na1 Si2 16_656 . 115.81(5)
C41 O41 Na1 . . 154.6(4)
C41 O41 H41 . . 109.5
Na1 O41 H41 . . 77.7
O41 C41 C42 . . 113.8(7)
O41 C41 H41A . . 108.8
C42 C41 H41A . . 108.8
O41 C41 H41B . . 108.8
C42 C41 H41B . . 108.8
H41A C41 H41B . . 107.7
C43 C42 C41 . . 116.5(9)
C43 C42 H42A . . 108.2
C41 C42 H42A . . 108.2
C43 C42 H42B . . 108.2
C41 C42 H42B . . 108.2
H42A C42 H42B . . 107.3
C42 C43 C44 . . 119.1(10)
C42 C43 H43A . . 107.5
C44 C43 H43A . . 107.5
C42 C43 H43B . . 107.5
C44 C43 H43B . . 107.5
H43A C43 H43B . . 107.0
C43 C44 H44A . . 109.5
C43 C44 H44B . . 109.5
H44A C44 H44B . . 109.5
C43 C44 H44C . . 109.5
H44A C44 H44C . . 109.5
H44B C44 H44C . . 109.5
C51 O51 Na1 . . 149.1(5)
C51 O51 H51 . . 109.5
Na1 O51 H51 . . 73.4
O51 C51 C52 . . 113.7(9)
O51 C51 H51A . . 108.8
C52 C51 H51A . . 108.8
O51 C51 H51B . . 108.8
C52 C51 H51B . . 108.8
H51A C51 H51B . . 107.7
C53 C52 C51 . . 129.4(13)
C53 C52 H52A . . 104.9
C51 C52 H52A . . 104.9
C53 C52 H52B . . 104.9
C51 C52 H52B . . 104.9
H52A C52 H52B . . 105.8
C52 C53 C54 . . 123.4(13)
C52 C53 H53A . . 106.5
C54 C53 H53A . . 106.5
C52 C53 H53B . . 106.5
C54 C53 H53B . . 106.5
H53A C53 H53B . . 106.5
C53 C54 H54A . . 109.5
C53 C54 H54B . . 109.5
H54A C54 H54B . . 109.5
C53 C54 H54C . . 109.5
H54A C54 H54C . . 109.5
H54B C54 H54C . . 109.5
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
Cu1 O3 . 1.903(2) y
Cu1 O2 . 1.910(2) y
Cu1 O1 . 1.949(2) y
Cu1 O1 6_554 1.949(2) y
Cu1 Cu1 6_554 3.0175(7) ?
Cu1 Na1 . 3.1822(17) ?
O1 Si1 . 1.611(2) ?
O1 Cu1 6_554 1.949(2) ?
O2 Si2 . 1.596(2) ?
O2 Na1 . 2.444(3) y
O3 Si3 16_656 1.585(2) ?
O3 Na1 . 2.307(3) y
Si1 O11 . 1.634(2) ?
Si1 O12 . 1.636(2) ?
Si1 C11 . 1.861(3) ?
Si1 Na1 11_666 3.393(2) ?
C11 C16 . 1.368(6) ?
C11 C12 . 1.386(5) ?
C12 C13 . 1.386(6) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.346(7) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.384(8) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.372(7) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
O11 Si3 11_666 1.659(2) ?
O11 Na1 11_666 2.713(3) ?
O12 Si2 . 1.655(2) ?
O12 Na1 11_666 2.856(3) ?
Si2 O23 . 1.630(2) ?
Si2 C21 . 1.859(3) ?
Si2 Na1 . 3.450(2) ?
C21 C26 . 1.362(6) ?
C21 C22 . 1.391(6) ?
C22 C32 . 1.386(7) ?
C22 H22 . 0.9500 ?
C23 C31 . 1.377(6) ?
C23 C33 . 1.388(7) ?
C23 H23 . 0.9500 ?
C24 C32 . 1.357(9) ?
C24 C25 . 1.364(8) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.397(7) ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
O23 Si3 . 1.640(2) ?
Si3 O3 11_666 1.585(2) ?
Si3 O11 16_656 1.659(2) ?
Si3 C31 . 1.865(3) ?
Si3 Na1 11_666 3.4235(19) ?
C31 C36 . 1.374(6) ?
C32 H32 . 0.9500 ?
C33 C34 . 1.360(8) ?
C33 H33 . 0.9500 ?
C34 C35 . 1.340(8) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.404(7) ?
C35 H35 . 0.9500 ?
C36 H36 . 0.9500 ?
Na1 O51 . 2.239(5) y
Na1 O41 . 2.374(4) y
Na1 O11 16_656 2.713(3) y
Na1 O12 16_656 2.856(3) y
Na1 Si1 16_656 3.393(2) ?
Na1 Si3 16_656 3.4236(19) ?
O41 C41 . 1.350(7) ?
O41 H41 . 0.8400 ?
C41 C42 . 1.476(8) ?
C41 H41A . 0.9900 ?
C41 H41B . 0.9900 ?
C42 C43 . 1.428(9) ?
C42 H42A . 0.9900 ?
C42 H42B . 0.9900 ?
C43 C44 . 1.514(9) ?
C43 H43A . 0.9900 ?
C43 H43B . 0.9900 ?
C44 H44A . 0.9800 ?
C44 H44B . 0.9800 ?
C44 H44C . 0.9800 ?
O51 C51 . 1.349(7) ?
O51 H51 . 0.8400 ?
C51 C52 . 1.486(9) ?
C51 H51A . 0.9900 ?
C51 H51B . 0.9900 ?
C52 C53 . 1.415(9) ?
C52 H52A . 0.9900 ?
C52 H52B . 0.9900 ?
C53 C54 . 1.480(9) ?
C53 H53A . 0.9900 ?
C53 H53B . 0.9900 ?
C54 H54A . 0.9800 ?
C54 H54B . 0.9800 ?
C54 H54C . 0.9800 ?
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
O41 H41 O2 . 0.84 2.10 2.848(4) 148
O51 H51 O12 16_656 0.84 2.08 2.857(5) 154
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O2 Cu1 O1 Si1 . . 12.1(2)
O1 Cu1 O1 Si1 6_554 . -163.86(12)
Cu1 Cu1 O1 Si1 6_554 . -170.9(3)
Na1 Cu1 O1 Si1 . . 45.8(2)
O2 Cu1 O1 Cu1 . 6_554 -176.99(10)
O1 Cu1 O1 Cu1 6_554 6_554 7.05(14)
Na1 Cu1 O1 Cu1 . 6_554 -143.29(8)
O3 Cu1 O2 Si2 . . -153.97(19)
O1 Cu1 O2 Si2 . . 20.4(2)
Cu1 Cu1 O2 Si2 6_554 . 17.7(2)
Na1 Cu1 O2 Si2 . . -129.9(2)
O3 Cu1 O2 Na1 . . -24.07(11)
O1 Cu1 O2 Na1 . . 150.27(10)
Cu1 Cu1 O2 Na1 6_554 . 147.57(6)
O2 Cu1 O3 Si3 . 16_656 179.6(2)
O1 Cu1 O3 Si3 6_554 16_656 -3.8(2)
Cu1 Cu1 O3 Si3 6_554 16_656 7.8(3)
Na1 Cu1 O3 Si3 . 16_656 153.8(3)
O2 Cu1 O3 Na1 . . 25.83(11)
O1 Cu1 O3 Na1 6_554 . -157.53(11)
Cu1 Cu1 O3 Na1 6_554 . -145.98(7)
Cu1 O1 Si1 O11 . . -149.84(16)
Cu1 O1 Si1 O11 6_554 . 41.5(2)
Cu1 O1 Si1 O12 . . -35.0(2)
Cu1 O1 Si1 O12 6_554 . 156.30(16)
Cu1 O1 Si1 C11 . . 85.9(2)
Cu1 O1 Si1 C11 6_554 . -82.8(2)
Cu1 O1 Si1 Na1 . 11_666 -95.06(17)
Cu1 O1 Si1 Na1 6_554 11_666 96.24(16)
O1 Si1 C11 C16 . . 145.3(4)
O11 Si1 C11 C16 . . 21.4(5)
O12 Si1 C11 C16 . . -93.7(4)
Na1 Si1 C11 C16 11_666 . -33.2(5)
O1 Si1 C11 C12 . . -37.2(4)
O11 Si1 C11 C12 . . -161.1(3)
O12 Si1 C11 C12 . . 83.8(3)
Na1 Si1 C11 C12 11_666 . 144.2(3)
C16 C11 C12 C13 . . 3.2(7)
Si1 C11 C12 C13 . . -174.4(4)
C11 C12 C13 C14 . . -1.8(8)
C12 C13 C14 C15 . . -0.7(10)
C13 C14 C15 C16 . . 1.7(13)
C12 C11 C16 C15 . . -2.2(9)
Si1 C11 C16 C15 . . 175.4(6)
C14 C15 C16 C11 . . -0.1(13)
O1 Si1 O11 Si3 . 11_666 -39.4(2)
O12 Si1 O11 Si3 . 11_666 -156.90(16)
C11 Si1 O11 Si3 . 11_666 85.5(2)
Na1 Si1 O11 Si3 11_666 11_666 -134.0(2)
O1 Si1 O11 Na1 . 11_666 94.64(13)
O12 Si1 O11 Na1 . 11_666 -22.87(13)
C11 Si1 O11 Na1 . 11_666 -140.51(13)
O1 Si1 O12 Si2 . . 35.0(2)
O11 Si1 O12 Si2 . . 153.24(16)
C11 Si1 O12 Si2 . . -87.7(2)
Na1 Si1 O12 Si2 11_666 . 131.8(2)
O1 Si1 O12 Na1 . 11_666 -96.86(12)
O11 Si1 O12 Na1 . 11_666 21.40(12)
C11 Si1 O12 Na1 . 11_666 140.43(13)
Cu1 O2 Si2 O23 . . 97.6(2)
Na1 O2 Si2 O23 . . -24.19(18)
Cu1 O2 Si2 O12 . . -22.1(2)
Na1 O2 Si2 O12 . . -143.83(12)
Cu1 O2 Si2 C21 . . -143.08(19)
Na1 O2 Si2 C21 . . 95.14(17)
Cu1 O2 Si2 Na1 . . 121.8(2)
Si1 O12 Si2 O2 . . -10.2(2)
Na1 O12 Si2 O2 11_666 . 112.39(13)
Si1 O12 Si2 O23 . . -133.30(17)
Na1 O12 Si2 O23 11_666 . -10.67(16)
Si1 O12 Si2 C21 . . 113.0(2)
Na1 O12 Si2 C21 11_666 . -124.33(15)
Si1 O12 Si2 Na1 . . -45.2(2)
Na1 O12 Si2 Na1 11_666 . 77.42(16)
O2 Si2 C21 C26 . . -120.8(4)
O23 Si2 C21 C26 . . 2.5(4)
O12 Si2 C21 C26 . . 116.9(4)
Na1 Si2 C21 C26 . . -78.2(4)
O2 Si2 C21 C22 . . 58.9(4)
O23 Si2 C21 C22 . . -177.9(4)
O12 Si2 C21 C22 . . -63.5(4)
Na1 Si2 C21 C22 . . 101.5(4)
C26 C21 C22 C32 . . -2.2(8)
Si2 C21 C22 C32 . . 178.1(5)
C32 C24 C25 C26 . . 0.1(11)
C22 C21 C26 C25 . . 3.9(8)
Si2 C21 C26 C25 . . -176.4(5)
C24 C25 C26 C21 . . -3.0(10)
O2 Si2 O23 Si3 . . -56.8(3)
O12 Si2 O23 Si3 . . 65.0(3)
C21 Si2 O23 Si3 . . -179.7(2)
Na1 Si2 O23 Si3 . . -72.5(2)
Si2 O23 Si3 O3 . 11_666 -44.1(3)
Si2 O23 Si3 O11 . 16_656 77.2(3)
Si2 O23 Si3 C31 . . -167.8(2)
Si2 O23 Si3 Na1 . 11_666 -63.9(2)
C33 C23 C31 C36 . . 1.6(8)
C33 C23 C31 Si3 . . -179.8(4)
O3 Si3 C31 C36 11_666 . -9.1(4)
O23 Si3 C31 C36 . . 114.3(4)
O11 Si3 C31 C36 16_656 . -132.9(4)
Na1 Si3 C31 C36 11_666 . 26.9(4)
O3 Si3 C31 C23 11_666 . 172.5(3)
O23 Si3 C31 C23 . . -64.2(4)
O11 Si3 C31 C23 16_656 . 48.6(4)
Na1 Si3 C31 C23 11_666 . -151.6(3)
C25 C24 C32 C22 . . 1.5(10)
C21 C22 C32 C24 . . -0.5(10)
C31 C23 C33 C34 . . -3.4(9)
C23 C33 C34 C35 . . 2.1(9)
C33 C34 C35 C36 . . 0.8(10)
C23 C31 C36 C35 . . 1.3(8)
Si3 C31 C36 C35 . . -177.2(5)
C34 C35 C36 C31 . . -2.6(10)
Si3 O3 Na1 O51 16_656 . 2.9(3)
Cu1 O3 Na1 O51 . . 161.3(2)
Si3 O3 Na1 O41 16_656 . 111.49(18)
Cu1 O3 Na1 O41 . . -90.12(13)
Si3 O3 Na1 O2 16_656 . -179.71(18)
Cu1 O3 Na1 O2 . . -21.33(9)
Si3 O3 Na1 O11 16_656 16_656 -100.35(17)
Cu1 O3 Na1 O11 . 16_656 58.03(13)
Si3 O3 Na1 O12 16_656 16_656 -53.29(16)
Cu1 O3 Na1 O12 . 16_656 105.10(10)
Si3 O3 Na1 Cu1 16_656 . -158.4(2)
Si3 O3 Na1 Si1 16_656 16_656 -80.06(16)
Cu1 O3 Na1 Si1 . 16_656 78.32(9)
Cu1 O3 Na1 Si3 . 16_656 158.4(2)
Si3 O3 Na1 Si2 16_656 . -172.47(15)
Cu1 O3 Na1 Si2 . . -14.08(10)
Si2 O2 Na1 O51 . . -27.1(8)
Cu1 O2 Na1 O51 . . -168.4(8)
Si2 O2 Na1 O3 . . 162.40(15)
Cu1 O2 Na1 O3 . . 21.08(9)
Si2 O2 Na1 O41 . . -94.21(16)
Cu1 O2 Na1 O41 . . 124.47(13)
Si2 O2 Na1 O11 . 16_656 46.23(14)
Cu1 O2 Na1 O11 . 16_656 -95.09(10)
Si2 O2 Na1 O12 . 16_656 94.37(15)
Cu1 O2 Na1 O12 . 16_656 -46.95(13)
Si2 O2 Na1 Cu1 . . 141.32(18)
Si2 O2 Na1 Si1 . 16_656 72.45(13)
Cu1 O2 Na1 Si1 . 16_656 -68.87(9)
Si2 O2 Na1 Si3 . 16_656 162.29(12)
Cu1 O2 Na1 Si3 . 16_656 20.97(9)
Cu1 O2 Na1 Si2 . . -141.32(18)
O3 Cu1 Na1 O51 . . -41.1(4)
O2 Cu1 Na1 O51 . . 173.5(4)
O1 Cu1 Na1 O51 . . 127.5(4)
O1 Cu1 Na1 O51 6_554 . -7.2(4)
Cu1 Cu1 Na1 O51 6_554 . 60.5(4)
O2 Cu1 Na1 O3 . . -145.39(15)
O1 Cu1 Na1 O3 . . 168.59(14)
O1 Cu1 Na1 O3 6_554 . 33.97(16)
Cu1 Cu1 Na1 O3 6_554 . 101.67(13)
O3 Cu1 Na1 O41 . . 93.33(15)
O2 Cu1 Na1 O41 . . -52.07(14)
O1 Cu1 Na1 O41 . . -98.08(15)
O1 Cu1 Na1 O41 6_554 . 127.29(15)
Cu1 Cu1 Na1 O41 6_554 . -165.01(11)
O3 Cu1 Na1 O2 . . 145.39(15)
O1 Cu1 Na1 O2 . . -46.01(15)
O1 Cu1 Na1 O2 6_554 . 179.36(14)
Cu1 Cu1 Na1 O2 6_554 . -112.94(12)
O3 Cu1 Na1 O11 . 16_656 -129.17(14)
O2 Cu1 Na1 O11 . 16_656 85.44(11)
O1 Cu1 Na1 O11 . 16_656 39.42(14)
O1 Cu1 Na1 O11 6_554 16_656 -95.20(12)
Cu1 Cu1 Na1 O11 6_554 16_656 -27.50(13)
O3 Cu1 Na1 O12 . 16_656 -73.67(12)
O2 Cu1 Na1 O12 . 16_656 140.93(12)
O1 Cu1 Na1 O12 . 16_656 94.92(12)
O1 Cu1 Na1 O12 6_554 16_656 -39.71(13)
Cu1 Cu1 Na1 O12 6_554 16_656 27.99(12)
O3 Cu1 Na1 Si1 . 16_656 -101.54(12)
O2 Cu1 Na1 Si1 . 16_656 113.07(10)
O1 Cu1 Na1 Si1 . 16_656 67.05(12)
O1 Cu1 Na1 Si1 6_554 16_656 -67.57(11)
Cu1 Cu1 Na1 Si1 6_554 16_656 0.13(11)
O3 Cu1 Na1 Si3 . 16_656 -9.77(11)
O2 Cu1 Na1 Si3 . 16_656 -155.16(11)
O1 Cu1 Na1 Si3 . 16_656 158.82(10)
O1 Cu1 Na1 Si3 6_554 16_656 24.20(12)
Cu1 Cu1 Na1 Si3 6_554 16_656 91.90(9)
O3 Cu1 Na1 Si2 . . 163.31(12)
O2 Cu1 Na1 Si2 . . 17.92(9)
O1 Cu1 Na1 Si2 . . -28.09(12)
O1 Cu1 Na1 Si2 6_554 . -162.72(10)
Cu1 Cu1 Na1 Si2 6_554 . -95.02(9)
O2 Si2 Na1 O51 . . 170.0(3)
O23 Si2 Na1 O51 . . -33.0(3)
O12 Si2 Na1 O51 . . -132.9(3)
C21 Si2 Na1 O51 . . 69.1(3)
O2 Si2 Na1 O3 . . -16.46(15)
O23 Si2 Na1 O3 . . 140.62(12)
O12 Si2 Na1 O3 . . 40.70(17)
C21 Si2 Na1 O3 . . -117.31(15)
O2 Si2 Na1 O41 . . 78.75(17)
O23 Si2 Na1 O41 . . -124.18(13)
O12 Si2 Na1 O41 . . 135.90(16)
C21 Si2 Na1 O41 . . -22.11(16)
O23 Si2 Na1 O2 . . 157.08(17)
O12 Si2 Na1 O2 . . 57.15(19)
C21 Si2 Na1 O2 . . -100.85(19)
O2 Si2 Na1 O11 . 16_656 -130.78(15)
O23 Si2 Na1 O11 . 16_656 26.30(10)
O12 Si2 Na1 O11 . 16_656 -73.63(14)
C21 Si2 Na1 O11 . 16_656 128.37(14)
O2 Si2 Na1 O12 . 16_656 -100.05(16)
O23 Si2 Na1 O12 . 16_656 57.03(11)
O12 Si2 Na1 O12 . 16_656 -42.90(17)
C21 Si2 Na1 O12 . 16_656 159.10(14)
O2 Si2 Na1 Cu1 . . -26.27(13)
O23 Si2 Na1 Cu1 . . 130.81(10)
O12 Si2 Na1 Cu1 . . 30.88(14)
C21 Si2 Na1 Cu1 . . -127.12(13)
O2 Si2 Na1 Si1 . 16_656 -110.14(14)
O23 Si2 Na1 Si1 . 16_656 46.94(9)
O12 Si2 Na1 Si1 . 16_656 -52.99(14)
C21 Si2 Na1 Si1 . 16_656 149.01(13)
O2 Si2 Na1 Si3 . 16_656 -19.73(13)
O23 Si2 Na1 Si3 . 16_656 137.35(11)
O12 Si2 Na1 Si3 . 16_656 37.42(16)
C21 Si2 Na1 Si3 . 16_656 -120.58(13)
O51 Na1 O41 C41 . . -54.6(9)
O3 Na1 O41 C41 . . 179.0(8)
O2 Na1 O41 C41 . . 112.9(9)
O11 Na1 O41 C41 16_656 . 44.0(10)
O12 Na1 O41 C41 16_656 . -96.5(10)
Cu1 Na1 O41 C41 . . 142.6(9)
Si1 Na1 O41 C41 16_656 . 50.5(11)
Si3 Na1 O41 C41 16_656 . -158.8(9)
Si2 Na1 O41 C41 . . 87.5(9)
Na1 O41 C41 C42 . . 81.8(12)
O41 C41 C42 C43 . . 66.4(14)
C41 C42 C43 C44 . . 177.9(11)
O3 Na1 O51 C51 . . 55.3(10)
O41 Na1 O51 C51 . . -50.1(10)
O2 Na1 O51 C51 . . -113.9(11)
O11 Na1 O51 C51 16_656 . 172.5(9)
O12 Na1 O51 C51 16_656 . 119.0(10)
Cu1 Na1 O51 C51 . . 83.3(11)
Si1 Na1 O51 C51 16_656 . 144.4(10)
Si3 Na1 O51 C51 16_656 . 56.5(10)
Si2 Na1 O51 C51 . . -132.4(9)
Na1 O51 C51 C52 . . -174.4(8)
O51 C51 C52 C53 . . 75(2)
C51 C52 C53 C54 . . -177.1(14)
