#------------------------------------------------------------------------------
#$Date: 2019-11-28 15:37:09 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244048 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/55/7125570.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_7125570
loop_
_publ_author_name
'Paver, Michael A.'
'Joy, Jonathan S.'
'Hursthouse, Michael B.'
_publ_section_title
;
 A twenty-four membered mixed-metal macrocycle; synthesis and structure of
 cyclo-[(3-Me-1,2-C6H3O2)2SbNa(THF)2]6.
;
_journal_issue                   18
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2150
_journal_page_last               2151
_journal_paper_doi               10.1039/b206228c
_journal_year                    2002
_chemical_formula_moiety         'C132 H168 Na6 O36 Sb6'
_chemical_formula_sum            'C132 H168 Na6 O36 Sb6'
_chemical_formula_weight         3199.10
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.943(4)
_cell_angle_beta                 100.057(4)
_cell_angle_gamma                98.356(4)
_cell_formula_units_Z            1
_cell_length_a                   15.7605(12)
_cell_length_b                   16.6786(13)
_cell_length_c                   17.2709(16)
_cell_measurement_reflns_used    90549
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.91
_cell_volume                     4254.2(6)
_computing_cell_refinement       'Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_av_sigmaI/netI    0.2082
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22022
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.201
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         11582
_refine_ls_number_restraints     559
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.1997
_refine_ls_R_factor_gt           0.0856
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1344P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2082
_refine_ls_wR_factor_ref         0.2511
_reflns_number_gt                4453
_reflns_number_total             11582
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206228c.txt
_cod_data_source_block           s92
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7125570
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.0220(7) 0.7170(7) 0.4161(7) 0.090(5) Uani 1 1 d GU
C2 C 0.0012(7) 0.7813(9) 0.3825(6) 0.089(5) Uani 1 1 d GU
C3 C -0.0272(8) 0.8486(8) 0.4285(9) 0.112(6) Uani 1 1 d GU
H3 H -0.0411 0.8917 0.4061 0.135 Uiso 1 1 calc R
C4 C -0.0348(7) 0.8516(8) 0.5081(8) 0.115(7) Uani 1 1 d GU
H4 H -0.0538 0.8966 0.5389 0.138 Uiso 1 1 calc R
C5 C -0.0139(7) 0.7872(10) 0.5417(5) 0.106(6) Uani 1 1 d GU
H5 H -0.0190 0.7892 0.5949 0.127 Uiso 1 1 calc R
C6 C 0.0145(7) 0.7199(8) 0.4957(8) 0.086(5) Uani 1 1 d GDU
C7 C 0.0364(12) 0.6442(10) 0.5260(11) 0.135(8) Uani 1 1 d DU
H7A H 0.0543 0.6055 0.4839 0.203 Uiso 1 1 calc R
H7B H -0.0146 0.6162 0.5391 0.203 Uiso 1 1 calc R
H7C H 0.0833 0.6635 0.5739 0.203 Uiso 1 1 calc R
C8 C 0.1703(6) 0.7493(7) 0.1828(7) 0.077(5) Uani 1 1 d GU
C9 C 0.2128(8) 0.7180(7) 0.2433(7) 0.076(5) Uani 1 1 d GU
C10 C 0.3036(8) 0.7258(7) 0.2584(6) 0.093(6) Uani 1 1 d GU
H10 H 0.3320 0.7049 0.2988 0.112 Uiso 1 1 calc R
C11 C 0.3519(6) 0.7648(8) 0.2129(8) 0.115(6) Uani 1 1 d GU
H11 H 0.4126 0.7700 0.2229 0.138 Uiso 1 1 calc R
C12 C 0.3094(8) 0.7961(8) 0.1524(8) 0.106(6) Uani 1 1 d GU
H12 H 0.3417 0.8222 0.1219 0.127 Uiso 1 1 calc R
C13 C 0.2186(9) 0.7883(8) 0.1373(7) 0.111(6) Uani 1 1 d GDU
C14 C 0.1638(11) 0.8093(15) 0.0645(10) 0.149(8) Uani 1 1 d DU
H14A H 0.1027 0.7982 0.0661 0.224 Uiso 1 1 calc R
H14B H 0.1724 0.7750 0.0143 0.224 Uiso 1 1 calc R
H14C H 0.1820 0.8677 0.0677 0.224 Uiso 1 1 calc R
O5 O 0.2544(7) 0.7199(8) 0.4868(7) 0.134(6) Uani 1 1 d D
C15 C 0.2441(12) 0.8013(10) 0.4715(9) 0.177(11) Uani 1 1 d DU
H15A H 0.1862 0.7969 0.4387 0.212 Uiso 1 1 calc R
H15B H 0.2878 0.8193 0.4428 0.212 Uiso 1 1 calc R
C16 C 0.2564(14) 0.8627(8) 0.5537(12) 0.235(14) Uani 1 1 d DU
H16A H 0.2845 0.9185 0.5540 0.281 Uiso 1 1 calc R
H16B H 0.2007 0.8656 0.5696 0.281 Uiso 1 1 calc R
C17 C 0.3146(15) 0.8267(12) 0.6093(8) 0.33(2) Uani 1 1 d DU
H17A H 0.3084 0.8459 0.6653 0.399 Uiso 1 1 calc R
H17B H 0.3757 0.8423 0.6073 0.399 Uiso 1 1 calc R
C18 C 0.2819(14) 0.7336(11) 0.5755(8) 0.183(10) Uani 1 1 d DU
H18A H 0.3281 0.7032 0.5881 0.220 Uiso 1 1 calc R
H18B H 0.2327 0.7149 0.5979 0.220 Uiso 1 1 calc R
O6 O 0.1864(6) 0.4962(8) 0.4617(6) 0.119(5) Uani 1 1 d D
C19 C 0.2051(10) 0.5021(9) 0.5495(5) 0.144(8) Uani 1 1 d DU
H19A H 0.1584 0.5218 0.5741 0.173 Uiso 1 1 calc R
H19B H 0.2600 0.5411 0.5770 0.173 Uiso 1 1 calc R
C20 C 0.2112(10) 0.4152(10) 0.5565(7) 0.127(7) Uani 1 1 d DU
H20A H 0.2549 0.4172 0.6043 0.153 Uiso 1 1 calc R
H20B H 0.1550 0.3850 0.5595 0.153 Uiso 1 1 calc R
C21 C 0.2379(10) 0.3748(8) 0.4794(9) 0.138(8) Uani 1 1 d DU
H21A H 0.2205 0.3140 0.4651 0.166 Uiso 1 1 calc R
H21B H 0.3009 0.3899 0.4850 0.166 Uiso 1 1 calc R
C22 C 0.1891(10) 0.4101(9) 0.4170(6) 0.127(8) Uani 1 1 d DU
H22A H 0.2197 0.4106 0.3729 0.153 Uiso 1 1 calc R
H22B H 0.1302 0.3770 0.3942 0.153 Uiso 1 1 calc R
C23 C 0.3948(7) 0.5082(7) 0.2726(6) 0.083(5) Uani 1 1 d GU
C24 C 0.3559(6) 0.5415(8) 0.3362(8) 0.087(5) Uani 1 1 d GU
C25 C 0.4039(9) 0.5655(8) 0.4164(7) 0.113(6) Uani 1 1 d GU
H25 H 0.3779 0.5878 0.4590 0.135 Uiso 1 1 calc R
C26 C 0.4909(8) 0.5563(8) 0.4331(6) 0.131(7) Uani 1 1 d GU
H26 H 0.5231 0.5724 0.4867 0.157 Uiso 1 1 calc R
C27 C 0.5299(6) 0.5230(8) 0.3695(8) 0.099(6) Uani 1 1 d GU
H27 H 0.5881 0.5169 0.3806 0.119 Uiso 1 1 calc R
C28 C 0.4818(8) 0.4990(7) 0.2892(7) 0.103(6) Uani 1 1 d GDU
C29 C 0.5203(10) 0.4644(12) 0.2147(8) 0.120(7) Uani 1 1 d DU
H29A H 0.4756 0.4518 0.1657 0.181 Uiso 1 1 calc R
H29B H 0.5409 0.4140 0.2195 0.181 Uiso 1 1 calc R
H29C H 0.5683 0.5058 0.2126 0.181 Uiso 1 1 calc R
C30 C 0.0641(7) 0.4153(6) 0.2357(5) 0.054(4) Uani 1 1 d GU
C31 C 0.1120(5) 0.3567(8) 0.2037(5) 0.071(5) Uani 1 1 d GU
C32 C 0.0813(8) 0.2713(7) 0.1921(6) 0.084(5) Uani 1 1 d GU
H32 H 0.1134 0.2321 0.1706 0.100 Uiso 1 1 calc R
C33 C 0.0025(8) 0.2445(6) 0.2125(6) 0.096(6) Uani 1 1 d GU
H33 H -0.0181 0.1873 0.2047 0.115 Uiso 1 1 calc R
C34 C -0.0454(6) 0.3031(9) 0.2445(6) 0.103(6) Uani 1 1 d GU
H34 H -0.0981 0.2851 0.2582 0.123 Uiso 1 1 calc R
C35 C -0.0147(7) 0.3885(8) 0.2561(5) 0.080(5) Uani 1 1 d GDU
C36 C -0.0652(10) 0.4566(9) 0.2897(9) 0.103(6) Uani 1 1 d DU
H36A H -0.0327 0.5111 0.2932 0.154 Uiso 1 1 calc R
H36B H -0.0728 0.4542 0.3431 0.154 Uiso 1 1 calc R
H36C H -0.1218 0.4470 0.2538 0.154 Uiso 1 1 calc R
O11 O 0.4028(7) 0.3140(9) 0.0241(6) 0.124(5) Uani 1 1 d D
C37 C 0.4581(10) 0.3767(8) -0.0021(9) 0.147(8) Uani 1 1 d DU
H37A H 0.5180 0.3890 0.0295 0.176 Uiso 1 1 calc R
H37B H 0.4357 0.4286 0.0055 0.176 Uiso 1 1 calc R
C38 C 0.4550(12) 0.3390(10) -0.0908(8) 0.175(10) Uani 1 1 d DU
H38A H 0.4094 0.3559 -0.1252 0.210 Uiso 1 1 calc R
H38B H 0.5110 0.3556 -0.1042 0.210 Uiso 1 1 calc R
C39 C 0.4348(11) 0.2461(9) -0.1005(9) 0.166(9) Uani 1 1 d DU
H39A H 0.4877 0.2255 -0.0840 0.199 Uiso 1 1 calc R
H39B H 0.4070 0.2154 -0.1567 0.199 Uiso 1 1 calc R
C40 C 0.3730(10) 0.2376(7) -0.0448(9) 0.135(8) Uani 1 1 d DU
H40A H 0.3130 0.2343 -0.0725 0.162 Uiso 1 1 calc R
H40B H 0.3762 0.1875 -0.0261 0.162 Uiso 1 1 calc R
O12 O 0.3609(7) 0.2780(8) 0.2076(7) 0.112(4) Uani 1 1 d D
C41 C 0.3298(8) 0.2905(11) 0.2843(8) 0.140(8) Uani 1 1 d DU
H41A H 0.2725 0.2552 0.2756 0.168 Uiso 1 1 calc R
H41B H 0.3253 0.3489 0.3048 0.168 Uiso 1 1 calc R
C42 C 0.3960(11) 0.2668(13) 0.3438(8) 0.195(11) Uani 1 1 d DU
H42A H 0.3781 0.2089 0.3447 0.234 Uiso 1 1 calc R
H42B H 0.4041 0.3035 0.3986 0.234 Uiso 1 1 calc R
C43 C 0.4784(8) 0.2779(14) 0.3121(10) 0.201(12) Uani 1 1 d DU
H43A H 0.5176 0.2428 0.3296 0.241 Uiso 1 1 calc R
H43B H 0.5089 0.3362 0.3306 0.241 Uiso 1 1 calc R
C44 C 0.4454(8) 0.2506(12) 0.2212(9) 0.166(9) Uani 1 1 d DU
H44A H 0.4861 0.2773 0.1945 0.199 Uiso 1 1 calc R
H44B H 0.4376 0.1900 0.2003 0.199 Uiso 1 1 calc R
C45 C -0.2159(8) 0.5991(8) 0.0601(6) 0.097(6) Uani 1 1 d GU
C46 C -0.1784(7) 0.6628(7) 0.1316(7) 0.075(5) Uani 1 1 d GU
C47 C -0.1971(7) 0.6551(7) 0.2055(6) 0.091(5) Uani 1 1 d GU
H47 H -0.1720 0.6977 0.2534 0.109 Uiso 1 1 calc R
C48 C -0.2534(8) 0.5838(9) 0.2079(6) 0.109(6) Uani 1 1 d GU
H48 H -0.2660 0.5787 0.2574 0.131 Uiso 1 1 calc R
C49 C -0.2910(8) 0.5202(7) 0.1364(8) 0.128(7) Uani 1 1 d GU
H49 H -0.3286 0.4725 0.1380 0.153 Uiso 1 1 calc R
C50 C -0.2722(8) 0.5278(7) 0.0625(6) 0.106(6) Uani 1 1 d GDU
C51 C -0.3097(14) 0.4571(10) -0.0173(8) 0.143(8) Uani 1 1 d DU
H51A H -0.2895 0.4735 -0.0616 0.214 Uiso 1 1 calc R
H51B H -0.3727 0.4473 -0.0285 0.214 Uiso 1 1 calc R
H51C H -0.2903 0.4064 -0.0117 0.214 Uiso 1 1 calc R
C52 C -0.0944(7) 0.8941(8) 0.0398(7) 0.069(4) Uani 1 1 d GU
C53 C -0.1740(8) 0.8519(6) -0.0128(7) 0.078(5) Uani 1 1 d GU
C54 C -0.2333(6) 0.8973(9) -0.0423(7) 0.101(6) Uani 1 1 d GU
H54 H -0.2866 0.8692 -0.0775 0.121 Uiso 1 1 calc R
C55 C -0.2130(8) 0.9849(9) -0.0192(8) 0.122(7) Uani 1 1 d GU
H55 H -0.2527 1.0153 -0.0390 0.147 Uiso 1 1 calc R
C56 C -0.1334(9) 1.0270(6) 0.0334(8) 0.110(6) Uani 1 1 d GU
H56 H -0.1198 1.0856 0.0488 0.131 Uiso 1 1 calc R
C57 C -0.0741(7) 0.9816(8) 0.0629(7) 0.101(6) Uani 1 1 d GDU
C58 C 0.0163(9) 1.0228(11) 0.1200(11) 0.142(8) Uani 1 1 d DU
H58A H 0.0461 0.9798 0.1328 0.213 Uiso 1 1 calc R
H58B H 0.0084 1.0591 0.1695 0.213 Uiso 1 1 calc R
H58C H 0.0507 1.0553 0.0933 0.213 Uiso 1 1 calc R
O17 O -0.1056(7) 0.9273(7) 0.2552(7) 0.120(4) Uani 1 1 d D
C59 C -0.0965(9) 1.0193(7) 0.2829(11) 0.165(9) Uani 1 1 d DU
H59A H -0.0578 1.0466 0.2550 0.199 Uiso 1 1 calc R
H59B H -0.0722 1.0396 0.3413 0.199 Uiso 1 1 calc R
C60 C -0.1868(12) 1.0376(9) 0.2631(14) 0.231(14) Uani 1 1 d DU
H60A H -0.1850 1.0888 0.2456 0.278 Uiso 1 1 calc R
H60B H -0.2138 1.0435 0.3100 0.278 Uiso 1 1 calc R
C61 C -0.2356(9) 0.9624(13) 0.1949(12) 0.209(12) Uani 1 1 d DU
H61A H -0.2251 0.9681 0.1427 0.251 Uiso 1 1 calc R
H61B H -0.2983 0.9543 0.1926 0.251 Uiso 1 1 calc R
C62 C -0.1984(8) 0.8910(8) 0.2168(10) 0.136(8) Uani 1 1 d DU
H62A H -0.2284 0.8701 0.2546 0.163 Uiso 1 1 calc R
H62B H -0.2039 0.8451 0.1684 0.163 Uiso 1 1 calc R
O18 O 0.1235(8) 0.9627(9) 0.2857(9) 0.148(6) Uani 1 1 d D
C63 C 0.1686(13) 0.9388(14) 0.3562(12) 0.201(12) Uani 1 1 d DU
H63A H 0.1715 0.8795 0.3408 0.241 Uiso 1 1 calc R
H63B H 0.1374 0.9490 0.4002 0.241 Uiso 1 1 calc R
C64 C 0.2591(13) 0.9921(17) 0.3825(15) 0.292(19) Uani 1 1 d DU
H64A H 0.2617 1.0422 0.4260 0.351 Uiso 1 1 calc R
H64B H 0.3020 0.9608 0.4013 0.351 Uiso 1 1 calc R
C65 C 0.2750(10) 1.014(2) 0.307(2) 0.42(3) Uani 1 1 d DU
H65A H 0.2951 0.9698 0.2716 0.499 Uiso 1 1 calc R
H65B H 0.3182 1.0663 0.3199 0.499 Uiso 1 1 calc R
C66 C 0.1866(14) 1.0251(15) 0.2667(15) 0.275(17) Uani 1 1 d DU
H66A H 0.1775 1.0817 0.2887 0.331 Uiso 1 1 calc R
H66B H 0.1808 1.0144 0.2081 0.331 Uiso 1 1 calc R
O1 O 0.0088(6) 0.7770(7) 0.3059(6) 0.083(3) Uani 1 1 d .
O2 O 0.0450(6) 0.6492(7) 0.3659(5) 0.075(3) Uani 1 1 d .
O3 O 0.0803(7) 0.7393(7) 0.1717(6) 0.083(3) Uani 1 1 d .
O4 O 0.1654(6) 0.6777(7) 0.2832(6) 0.082(3) Uani 1 1 d .
O7 O 0.2726(6) 0.5464(7) 0.3167(6) 0.084(3) Uani 1 1 d .
O8 O 0.1018(5) 0.4977(6) 0.2483(5) 0.061(3) Uani 1 1 d .
O9 O 0.3408(6) 0.4838(6) 0.1924(6) 0.071(3) Uani 1 1 d .
O10 O 0.1886(6) 0.3862(6) 0.1800(5) 0.065(3) Uani 1 1 d .
O13 O -0.1976(6) 0.6104(7) -0.0097(6) 0.084(3) Uani 1 1 d .
O14 O -0.1158(6) 0.7264(6) 0.1250(6) 0.076(3) Uani 1 1 d .
O15 O -0.1899(6) 0.7669(6) -0.0329(6) 0.076(3) Uani 1 1 d .
O16 O -0.0404(6) 0.8475(6) 0.0677(6) 0.080(3) Uani 1 1 d .
Na1 Na 0.1724(4) 0.5966(5) 0.3882(3) 0.092(2) Uani 1 1 d .
Na2 Na 0.3040(3) 0.3433(4) 0.1093(3) 0.0781(18) Uani 1 1 d .
Na3 Na 0.0008(4) 0.8551(4) 0.2099(4) 0.091(2) Uani 1 1 d .
Sb1 Sb 0.03359(6) 0.66310(7) 0.24521(6) 0.0681(4) Uani 1 1 d .
Sb2 Sb 0.21601(6) 0.51113(7) 0.19712(5) 0.0633(4) Uani 1 1 d .
Sb3 Sb -0.09083(7) 0.71677(7) 0.01475(6) 0.0700(4) Uani 1 1 d .
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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
O2 C1 C2 117.4(11) . .
O2 C1 C6 122.4(11) . .
C2 C1 C6 120.0 . .
O1 C2 C3 121.1(12) . .
O1 C2 C1 118.9(12) . .
C3 C2 C1 120.0 . .
C2 C3 C4 120.0 . .
C5 C4 C3 120.0 . .
C4 C5 C6 120.0 . .
C5 C6 C1 120.0 . .
C5 C6 C7 124.1(12) . .
C1 C6 C7 115.8(12) . .
O3 C8 C9 116.6(10) . .
O3 C8 C13 123.4(10) . .
C9 C8 C13 120.0 . .
O4 C9 C8 119.1(10) . .
O4 C9 C10 120.8(10) . .
C8 C9 C10 120.0 . .
C11 C10 C9 120.0 . .
C10 C11 C12 120.0 . .
C13 C12 C11 120.0 . .
C12 C13 C8 120.0 . .
C12 C13 C14 124.2(11) . .
C8 C13 C14 115.3(11) . .
C18 O5 C15 108.0(4) . .
C18 O5 Na1 128.1(10) . .
C15 O5 Na1 117.6(9) . .
O5 C15 C16 106.3(4) . .
C17 C16 C15 103.27(9) . .
C16 C17 C18 103.27(10) . .
O5 C18 C17 105.0(5) . .
C22 O6 C19 108.0(4) . .
C22 O6 Na1 118.4(7) . .
C19 O6 Na1 133.0(8) . .
O6 C19 C20 106.4(4) . .
C21 C20 C19 103.48(17) . .
C20 C21 C22 103.38(17) . .
O6 C22 C21 105.0(5) . .
C24 C23 C28 120.0 . .
C24 C23 O9 116.5(9) . .
C28 C23 O9 123.4(9) . .
O7 C24 C25 122.8(10) . .
O7 C24 C23 117.1(10) . .
C25 C24 C23 120.0 . .
C26 C25 C24 120.0 . .
C27 C26 C25 120.0 . .
C26 C27 C28 120.0 . .
C27 C28 C23 120.0 . .
C27 C28 C29 123.7(10) . .
C23 C28 C29 116.3(10) . .
O8 C30 C31 115.5(10) . .
O8 C30 C35 124.4(10) . .
C31 C30 C35 120.0 . .
C32 C31 C30 120.0 . .
C32 C31 O10 121.9(10) . .
C30 C31 O10 118.0(10) . .
C31 C32 C33 120.0 . .
C32 C33 C34 120.0 . .
C35 C34 C33 120.0 . .
C34 C35 C30 120.0 . .
C34 C35 C36 122.8(10) . .
C30 C35 C36 117.2(10) . .
C40 O11 C37 108.0(4) . .
C40 O11 Na2 116.0(8) . .
C37 O11 Na2 125.4(9) . .
O11 C37 C38 106.5(4) . .
C39 C38 C37 103.51(17) . .
C38 C39 C40 103.39(17) . .
O11 C40 C39 104.9(5) . .
C41 O12 C44 107.9(4) . .
C41 O12 Na2 119.1(8) . .
C44 O12 Na2 129.1(8) . .
O12 C41 C42 106.6(4) . .
C41 C42 C43 103.73(17) . .
C42 C43 C44 103.36(17) . .
O12 C44 C43 104.7(5) . .
O13 C45 C46 117.7(10) . .
O13 C45 C50 122.3(10) . .
C46 C45 C50 120.0 . .
O14 C46 C45 115.9(9) . .
O14 C46 C47 123.7(9) . .
C45 C46 C47 120.0 . .
C48 C47 C46 120.0 . .
C49 C48 C47 120.0 . .
C48 C49 C50 120.0 . .
C49 C50 C45 120.0 . .
C49 C50 C51 121.4(11) . .
C45 C50 C51 118.5(11) . .
O16 C52 C53 117.7(10) . .
O16 C52 C57 122.3(10) . .
C53 C52 C57 120.0 . .
O15 C53 C54 122.9(10) . .
O15 C53 C52 117.1(10) . .
C54 C53 C52 120.0 . .
C53 C54 C55 120.0 . .
C56 C55 C54 120.0 . .
C55 C56 C57 120.0 . .
C56 C57 C52 120.0 . .
C56 C57 C58 123.6(11) . .
C52 C57 C58 116.4(11) . .
C59 O17 C62 107.9(4) . .
C59 O17 Na3 126.1(9) . .
C62 O17 Na3 118.3(8) . .
O17 C59 C60 106.7(4) . .
C59 C60 C61 103.76(17) . .
C60 C61 C62 103.38(17) . .
O17 C62 C61 104.7(5) . .
C66 O18 C63 108.0(4) . .
C66 O18 Na3 135.9(12) . .
C63 O18 Na3 110.2(11) . .
O18 C63 C64 106.6(4) . .
C65 C64 C63 103.64(17) . .
C64 C65 C66 103.38(17) . .
O18 C66 C65 104.8(5) . .
C2 O1 Sb1 113.5(9) . .
C2 O1 Na3 141.7(10) . .
Sb1 O1 Na3 104.8(5) . .
C1 O2 Sb1 110.3(8) . .
C1 O2 Na1 127.7(7) . .
Sb1 O2 Na1 103.8(4) . .
C8 O3 Sb1 110.0(8) . .
C8 O3 Na3 124.6(8) . .
Sb1 O3 Na3 98.1(4) . .
C9 O4 Sb1 115.0(8) . .
C9 O4 Na1 144.2(8) . .
Sb1 O4 Na1 100.6(4) . .
C24 O7 Sb2 116.6(9) . .
C24 O7 Na1 135.0(8) . .
Sb2 O7 Na1 108.2(4) . .
C30 O8 Sb2 112.3(8) . .
C30 O8 Na1 123.6(6) . .
Sb2 O8 Na1 96.3(3) . .
C23 O9 Sb2 109.9(7) . .
C23 O9 Na2 123.1(7) . .
Sb2 O9 Na2 101.2(4) . .
C31 O10 Sb2 114.6(8) . .
C31 O10 Na2 144.4(8) . .
Sb2 O10 Na2 100.6(4) . .
C45 O13 Sb3 110.7(8) . .
C45 O13 Na2 122.0(8) . 2_565
Sb3 O13 Na2 96.8(4) . 2_565
C46 O14 Sb3 116.3(8) . .
C46 O14 Na3 142.5(8) . .
Sb3 O14 Na3 100.7(4) . .
C53 O15 Sb3 114.8(8) . .
C53 O15 Na2 137.3(8) . 2_565
Sb3 O15 Na2 107.9(5) . 2_565
C52 O16 Sb3 111.5(8) . .
C52 O16 Na3 122.5(8) . .
Sb3 O16 Na3 101.9(4) . .
O7 Na1 O2 139.1(4) . .
O7 Na1 O6 89.5(4) . .
O2 Na1 O6 122.0(4) . .
O7 Na1 O5 104.2(4) . .
O2 Na1 O5 95.3(5) . .
O6 Na1 O5 100.9(5) . .
O7 Na1 O4 78.8(4) . .
O2 Na1 O4 65.8(4) . .
O6 Na1 O4 166.3(5) . .
O5 Na1 O4 88.9(5) . .
O7 Na1 O8 66.8(3) . .
O2 Na1 O8 82.0(3) . .
O6 Na1 O8 98.7(4) . .
O5 Na1 O8 158.4(5) . .
O4 Na1 O8 70.4(3) . .
O7 Na1 Sb2 33.1(2) . .
O2 Na1 Sb2 107.3(3) . .
O6 Na1 Sb2 106.7(4) . .
O5 Na1 Sb2 126.0(4) . .
O4 Na1 Sb2 59.6(3) . .
O8 Na1 Sb2 37.6(2) . .
O7 Na1 Sb1 103.0(3) . .
O2 Na1 Sb1 36.3(2) . .
O6 Na1 Sb1 145.9(4) . .
O5 Na1 Sb1 106.4(4) . .
O4 Na1 Sb1 34.7(2) . .
O8 Na1 Sb1 59.6(2) . .
Sb2 Na1 Sb1 73.03(10) . .
O15 Na2 O11 96.1(5) 2_565 .
O15 Na2 O12 97.9(4) 2_565 .
O11 Na2 O12 97.1(5) . .
O15 Na2 O9 145.3(4) 2_565 .
O11 Na2 O9 112.1(5) . .
O12 Na2 O9 98.1(4) . .
O15 Na2 O10 82.2(4) 2_565 .
O11 Na2 O10 169.6(4) . .
O12 Na2 O10 93.4(4) . .
O9 Na2 O10 66.3(3) . .
O15 Na2 O13 68.2(4) 2_565 2_565
O11 Na2 O13 96.2(4) . 2_565
O12 Na2 O13 161.7(4) . 2_565
O9 Na2 O13 88.4(4) . 2_565
O10 Na2 O13 73.6(3) . 2_565
O15 Na2 Sb2 108.8(3) 2_565 .
O11 Na2 Sb2 138.9(4) . .
O12 Na2 Sb2 110.8(4) . .
O9 Na2 Sb2 36.6(2) . .
O10 Na2 Sb2 34.8(2) . .
O13 Na2 Sb2 65.4(3) 2_565 .
O15 Na2 Sb3 33.1(3) 2_565 2_565
O11 Na2 Sb3 107.6(3) . 2_565
O12 Na2 Sb3 125.4(3) . 2_565
O9 Na2 Sb3 115.1(3) . 2_565
O10 Na2 Sb3 65.7(2) . 2_565
O13 Na2 Sb3 37.7(2) 2_565 2_565
Sb2 Na2 Sb3 80.73(12) . 2_565
O17 Na3 O1 96.2(5) . .
O17 Na3 O18 95.7(5) . .
O1 Na3 O18 95.0(5) . .
O17 Na3 O16 98.2(4) . .
O1 Na3 O16 144.9(5) . .
O18 Na3 O16 115.1(5) . .
O17 Na3 O3 160.3(5) . .
O1 Na3 O3 69.1(4) . .
O18 Na3 O3 98.4(5) . .
O16 Na3 O3 88.1(4) . .
O17 Na3 O14 91.9(4) . .
O1 Na3 O14 82.4(4) . .
O18 Na3 O14 172.2(5) . .
O16 Na3 O14 65.3(3) . .
O3 Na3 O14 73.7(4) . .
O17 Na3 Sb1 124.2(4) . .
O1 Na3 Sb1 34.8(3) . .
O18 Na3 Sb1 109.4(4) . .
O16 Na3 Sb1 113.3(3) . .
O3 Na3 Sb1 37.5(2) . .
O14 Na3 Sb1 64.5(3) . .
O17 Na3 Sb3 109.0(3) . .
O1 Na3 Sb3 108.7(3) . .
O18 Na3 Sb3 143.0(5) . .
O16 Na3 Sb3 36.2(2) . .
O3 Na3 Sb3 66.1(3) . .
O14 Na3 Sb3 33.7(2) . .
Sb1 Na3 Sb3 79.29(14) . .
O4 Sb1 O1 102.7(4) . .
O4 Sb1 O2 78.2(4) . .
O1 Sb1 O2 79.2(4) . .
O4 Sb1 O3 78.8(4) . .
O1 Sb1 O3 80.9(4) . .
O2 Sb1 O3 145.2(4) . .
O4 Sb1 Na3 105.0(3) . .
O1 Sb1 Na3 40.4(3) . .
O2 Sb1 Na3 119.3(3) . .
O3 Sb1 Na3 44.5(3) . .
O4 Sb1 Na1 44.7(3) . .
O1 Sb1 Na1 107.1(3) . .
O2 Sb1 Na1 39.9(3) . .
O3 Sb1 Na1 123.5(3) . .
Na3 Sb1 Na1 136.71(15) . .
O10 Sb2 O7 99.1(4) . .
O10 Sb2 O9 80.2(4) . .
O7 Sb2 O9 79.7(4) . .
O10 Sb2 O8 78.9(4) . .
O7 Sb2 O8 79.7(4) . .
O9 Sb2 O8 147.8(3) . .
O10 Sb2 Na2 44.5(3) . .
O7 Sb2 Na2 106.4(3) . .
O9 Sb2 Na2 42.3(3) . .
O8 Sb2 Na2 123.4(3) . .
O10 Sb2 Na1 104.9(3) . .
O7 Sb2 Na1 38.7(3) . .
O9 Sb2 Na1 118.4(3) . .
O8 Sb2 Na1 46.1(2) . .
Na2 Sb2 Na1 136.64(14) . .
O14 Sb3 O15 98.9(4) . .
O14 Sb3 O16 81.2(4) . .
O15 Sb3 O16 78.7(4) . .
O14 Sb3 O13 78.3(4) . .
O15 Sb3 O13 81.1(4) . .
O16 Sb3 O13 148.5(4) . .
O14 Sb3 Na3 45.6(3) . .
O15 Sb3 Na3 105.1(3) . .
O16 Sb3 Na3 41.8(3) . .
O13 Sb3 Na3 123.9(3) . .
O14 Sb3 Na2 101.5(3) . 2_565
O15 Sb3 Na2 39.0(3) . 2_565
O16 Sb3 Na2 117.6(3) . 2_565
O13 Sb3 Na2 45.5(3) . 2_565
Na3 Sb3 Na2 133.64(15) . 2_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.385(13) .
C1 C2 1.3900 .
C1 C6 1.3900 .
C2 O1 1.334(12) .
C2 C3 1.3900 .
C3 C4 1.3900 .
C4 C5 1.3900 .
C5 C6 1.3900 .
C6 C7 1.5400(10) .
C8 O3 1.378(12) .
C8 C9 1.3900 .
C8 C13 1.3900 .
C9 O4 1.320(12) .
C9 C10 1.3900 .
C10 C11 1.3900 .
C11 C12 1.3900 .
C12 C13 1.3900 .
C13 C14 1.5397(10) .
O5 C18 1.4692(10) .
O5 C15 1.4696(10) .
O5 Na1 2.359(12) .
C15 C16 1.4991(10) .
C16 C17 1.4989(10) .
C17 C18 1.4990(10) .
O6 C22 1.4689(14) .
O6 C19 1.4693(14) .
O6 Na1 2.346(11) .
C19 C20 1.4986(15) .
C20 C21 1.4983(15) .
C21 C22 1.4985(15) .
C23 C24 1.3900 .
C23 C28 1.3900 .
C23 O9 1.423(11) .
C24 O7 1.316(11) .
C24 C25 1.3900 .
C25 C26 1.3900 .
C26 C27 1.3900 .
C27 C28 1.3900 .
C28 C29 1.5398(10) .
C30 O8 1.364(11) .
C30 C31 1.3900 .
C30 C35 1.3900 .
C31 C32 1.3900 .
C31 O10 1.401(11) .
C32 C33 1.3900 .
C33 C34 1.3900 .
C34 C35 1.3900 .
C35 C36 1.5399(10) .
O11 C40 1.4689(14) .
O11 C37 1.4694(14) .
O11 Na2 2.346(12) .
C37 C38 1.4985(15) .
C38 C39 1.4982(15) .
C39 C40 1.4986(15) .
O12 C41 1.4691(14) .
O12 C44 1.4692(14) .
O12 Na2 2.349(11) .
C41 C42 1.4979(15) .
C42 C43 1.4980(15) .
C43 C44 1.4989(15) .
C45 O13 1.337(12) .
C45 C46 1.3900 .
C45 C50 1.3900 .
C46 O14 1.381(12) .
C46 C47 1.3900 .
C47 C48 1.3900 .
C48 C49 1.3900 .
C49 C50 1.3900 .
C50 C51 1.5401(10) .
C52 O16 1.337(12) .
C52 C53 1.3900 .
C52 C57 1.3900 .
C53 O15 1.351(12) .
C53 C54 1.3900 .
C54 C55 1.3900 .
C55 C56 1.3900 .
C56 C57 1.3900 .
C57 C58 1.5399(11) .
O17 C59 1.4691(14) .
O17 C62 1.4693(14) .
O17 Na3 2.338(12) .
C59 C60 1.4978(15) .
C60 C61 1.4979(15) .
C61 C62 1.4988(15) .
O18 C66 1.4691(15) .
O18 C63 1.4692(14) .
O18 Na3 2.377(13) .
C63 C64 1.4981(15) .
C64 C65 1.4981(15) .
C65 C66 1.4987(15) .
O1 Sb1 2.064(11) .
O1 Na3 2.341(11) .
O2 Sb1 2.132(8) .
O2 Na1 2.314(11) .
O3 Sb1 2.146(9) .
O3 Na3 2.471(12) .
O4 Sb1 2.027(9) .
O4 Na1 2.505(12) .
O7 Sb2 2.007(9) .
O7 Na1 2.299(12) .
O8 Sb2 2.146(8) .
O8 Na1 2.531(10) .
O9 Sb2 2.093(9) .
O9 Na2 2.362(11) .
O10 Sb2 2.003(10) .
O10 Na2 2.459(11) .
O13 Sb3 2.163(10) .
O13 Na2 2.524(12) 2_565
O14 Sb3 1.985(9) .
O14 Na3 2.555(12) .
O15 Sb3 2.019(10) .
O15 Na2 2.322(11) 2_565
O16 Sb3 2.122(10) .
O16 Na3 2.396(11) .
Na1 Sb2 3.493(6) .
Na1 Sb1 3.500(6) .
Na2 O15 2.322(11) 2_565
Na2 O13 2.524(12) 2_565
Na2 Sb2 3.446(7) .
Na2 Sb3 3.515(5) 2_565
Na3 Sb1 3.493(6) .
Na3 Sb3 3.514(6) .
Sb3 Na2 3.515(5) 2_565
