#------------------------------------------------------------------------------
#$Date: 2018-08-27 04:33:40 +0300 (Mon, 27 Aug 2018) $
#$Revision: 210179 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/09/4300963.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_4300963
loop_
_publ_author_name
'Sydora, Orson L.'
'Wolczanski, Peter T.'
'Lobkovsky, Emil B.'
'Buda, Corneliu'
'Cundari, Thomas R.'
_publ_section_title
;
 Low-Coordinate Chromium Siloxides: The "Box" [Cr(μ-Cl)(μ-OSitBu3)]4,
 Distorted Trigonal [(tBu3SiO)3Cr][Na(benzene)] and
 [(tBu3SiO)3Cr][Na(dibenzo-18-c-6)], and Trigonal (tBu3SiO)3Cr
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2606
_journal_page_last               2618
_journal_paper_doi               10.1021/ic0488334
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C66.5 H115.5 Cr Na O9 Si3'
_chemical_formula_weight         1218.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.744(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.194(7)
_cell_length_b                   17.917(4)
_cell_length_c                   30.123(7)
_cell_measurement_temperature    173(2)
_cell_volume                     14310(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker 1K CCD area detector'
_diffrn_measurement_method       '0.3 deg. omega scans'
_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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29098
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_T_max  0.9488
_exptl_absorpt_correction_T_min  0.9011
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             5308
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.300
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1661
_refine_ls_number_reflns         14829
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.287
_refine_ls_shift/su_mean         0.044
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1426P)²+35.6182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1950
_refine_ls_wR_factor_ref         0.2279
_reflns_number_gt                10015
_reflns_number_total             14829
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0488334si20040823_045025.cif
_cod_data_source_block           test
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C66.50 H115.50 Cr Na O9 Si3'
_cod_database_code               4300963
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.737393(17) 0.76528(3) 0.123323(17) 0.03134(15) Uani 1 1 d . . .
Si1 Si 0.70506(3) 0.76349(6) 0.22315(3) 0.0419(3) Uani 1 1 d . . .
Si2 Si 0.74491(3) 0.59872(5) 0.07150(3) 0.0399(3) Uani 1 1 d . . .
Si3 Si 0.79163(4) 0.91422(5) 0.09574(4) 0.0461(3) Uani 1 1 d . . .
O1 O 0.71733(8) 0.77036(13) 0.17635(8) 0.0506(8) Uani 1 1 d . A .
O2 O 0.72632(8) 0.67292(12) 0.08904(8) 0.0516(8) Uani 1 1 d . . .
O3 O 0.76119(8) 0.83750(12) 0.08970(8) 0.0486(7) Uani 1 1 d . . .
C1 C 0.68202(18) 0.8639(3) 0.23396(18) 0.069(2) Uani 0.704(4) 1 d PD A 1
C4 C 0.72741(19) 0.9173(3) 0.2545(2) 0.091(2) Uani 0.704(4) 1 d PD A 1
H4A H 0.7161 0.9665 0.2600 0.136 Uiso 0.704(4) 1 calc PR A 1
H4B H 0.7426 0.9217 0.2311 0.136 Uiso 0.704(4) 1 calc PR A 1
H4C H 0.7525 0.8976 0.2855 0.136 Uiso 0.704(4) 1 calc PR A 1
C1M C 0.6495(4) 0.8325(5) 0.2181(3) 0.086(5) Uani 0.296(4) 1 d PD A 2
C4M C 0.5979(4) 0.7986(7) 0.1894(4) 0.126(7) Uiso 0.296(4) 1 d PD A 2
H4MA H 0.5718 0.8341 0.1880 0.189 Uiso 0.296(4) 1 calc PR A 2
H4MB H 0.5947 0.7526 0.2055 0.189 Uiso 0.296(4) 1 calc PR A 2
H4MC H 0.5938 0.7871 0.1562 0.189 Uiso 0.296(4) 1 calc PR A 2
C2 C 0.65547(14) 0.8577(3) 0.26958(14) 0.1040(18) Uani 1 1 d D . .
H2A H 0.6277 0.8913 0.2662 0.156 Uiso 1 1 calc R A 2
H2B H 0.6877 0.8839 0.2862 0.156 Uiso 1 1 calc R A 2
H2C H 0.6548 0.8139 0.2887 0.156 Uiso 1 1 calc R A 2
C3 C 0.64935(19) 0.8983(3) 0.18697(18) 0.131(2) Uani 1 1 d D . .
H3A H 0.6222 0.9326 0.1843 0.197 Uiso 1 1 calc R A 2
H3B H 0.6439 0.8808 0.1543 0.197 Uiso 1 1 calc R A 2
H3C H 0.6818 0.9242 0.2020 0.197 Uiso 1 1 calc R A 2
C5 C 0.76614(16) 0.7365(3) 0.27913(16) 0.0504(18) Uani 0.666(4) 1 d PD A 1
C7 C 0.7749(2) 0.6497(3) 0.2750(2) 0.088(3) Uani 0.666(4) 1 d PD A 1
H7A H 0.8056 0.6340 0.3029 0.132 Uiso 0.666(4) 1 calc PR A 1
H7B H 0.7784 0.6398 0.2446 0.132 Uiso 0.666(4) 1 calc PR A 1
H7C H 0.7460 0.6218 0.2749 0.132 Uiso 0.666(4) 1 calc PR A 1
C5M C 0.7682(3) 0.7849(5) 0.2851(3) 0.102(6) Uani 0.334(4) 1 d PD A 2
C7M C 0.7745(5) 0.8700(4) 0.2939(5) 0.180(10) Uani 0.334(4) 1 d PD A 2
H7MA H 0.8049 0.8798 0.3238 0.269 Uiso 0.334(4) 1 calc PR A 2
H7MB H 0.7450 0.8901 0.2974 0.269 Uiso 0.334(4) 1 calc PR A 2
H7MC H 0.7777 0.8940 0.2661 0.269 Uiso 0.334(4) 1 calc PR A 2
C6 C 0.76531(15) 0.7470(3) 0.32857(13) 0.0894(19) Uani 1 1 d D . .
H6A H 0.7977 0.7314 0.3542 0.134 Uiso 1 1 calc R A 1
H6B H 0.7382 0.7168 0.3304 0.134 Uiso 1 1 calc R A 1
H6C H 0.7595 0.7998 0.3331 0.134 Uiso 1 1 calc R A 1
C8 C 0.81207(14) 0.7638(3) 0.27556(16) 0.132(3) Uani 1 1 d D . .
H8A H 0.8418 0.7482 0.3046 0.199 Uiso 1 1 calc R A 1
H8B H 0.8111 0.8184 0.2734 0.199 Uiso 1 1 calc R A 1
H8C H 0.8139 0.7429 0.2463 0.199 Uiso 1 1 calc R A 1
C9 C 0.65259(19) 0.6906(3) 0.21042(16) 0.0584(19) Uani 0.678(4) 1 d PD A 1
C11 C 0.60008(19) 0.7256(3) 0.1756(2) 0.072(2) Uani 0.678(4) 1 d PD A 1
H11A H 0.5734 0.6885 0.1692 0.108 Uiso 0.678(4) 1 calc PR A 1
H11B H 0.6010 0.7406 0.1447 0.108 Uiso 0.678(4) 1 calc PR A 1
H11C H 0.5933 0.7694 0.1914 0.108 Uiso 0.678(4) 1 calc PR A 1
C9M C 0.6810(3) 0.6610(6) 0.2256(3) 0.058(4) Uani 0.322(4) 1 d PD A 2
C11M C 0.7272(3) 0.6071(6) 0.2476(4) 0.118(6) Uani 0.322(4) 1 d PD A 2
H11D H 0.7154 0.5564 0.2491 0.177 Uiso 0.322(4) 1 calc PR A 2
H11E H 0.7497 0.6238 0.2806 0.177 Uiso 0.322(4) 1 calc PR A 2
H11F H 0.7456 0.6074 0.2268 0.177 Uiso 0.322(4) 1 calc PR A 2
C10 C 0.65528(17) 0.6294(3) 0.17758(16) 0.116(2) Uani 1 1 d D . .
H10A H 0.6439 0.5788 0.1802 0.174 Uiso 1 1 calc R A 2
H10B H 0.6784 0.6274 0.1616 0.174 Uiso 1 1 calc R A 2
H10C H 0.6261 0.6605 0.1582 0.174 Uiso 1 1 calc R A 2
C12 C 0.64859(13) 0.6574(3) 0.25521(13) 0.0821(16) Uani 1 1 d D . .
H12A H 0.6376 0.6059 0.2558 0.123 Uiso 1 1 calc R A 2
H12B H 0.6190 0.6897 0.2398 0.123 Uiso 1 1 calc R A 2
H12C H 0.6687 0.6744 0.2887 0.123 Uiso 1 1 calc R A 2
C13 C 0.81155(15) 0.5721(3) 0.11719(15) 0.0770(16) Uani 1 1 d . . .
C14 C 0.82841(15) 0.4928(3) 0.11149(16) 0.0904(17) Uani 1 1 d . . .
H14A H 0.8628 0.4842 0.1363 0.136 Uiso 1 1 calc R . .
H14B H 0.8277 0.4872 0.0789 0.136 Uiso 1 1 calc R . .
H14C H 0.8055 0.4564 0.1157 0.136 Uiso 1 1 calc R . .
C15 C 0.85017(16) 0.6295(4) 0.11027(19) 0.122(2) Uani 1 1 d . . .
H15A H 0.8846 0.6173 0.1335 0.183 Uiso 1 1 calc R . .
H15B H 0.8419 0.6804 0.1163 0.183 Uiso 1 1 calc R . .
H15C H 0.8475 0.6258 0.0768 0.183 Uiso 1 1 calc R . .
C16 C 0.81773(17) 0.5847(4) 0.16886(15) 0.110(2) Uani 1 1 d . . .
H16A H 0.8521 0.5711 0.1917 0.165 Uiso 1 1 calc R . .
H16B H 0.7934 0.5537 0.1752 0.165 Uiso 1 1 calc R . .
H16C H 0.8117 0.6374 0.1733 0.165 Uiso 1 1 calc R . .
C17 C 0.69724(13) 0.5208(2) 0.06645(15) 0.0576(13) Uani 1 1 d . . .
C18 C 0.69785(16) 0.4533(2) 0.03466(18) 0.0837(17) Uani 1 1 d . . .
H18A H 0.6728 0.4165 0.0342 0.126 Uiso 1 1 calc R . .
H18B H 0.7314 0.4305 0.0484 0.126 Uiso 1 1 calc R . .
H18C H 0.6897 0.4702 0.0013 0.126 Uiso 1 1 calc R . .
C19 C 0.64469(14) 0.5512(3) 0.04987(18) 0.0788(17) Uani 1 1 d . . .
H19A H 0.6215 0.5104 0.0478 0.118 Uiso 1 1 calc R . .
H19B H 0.6342 0.5743 0.0176 0.118 Uiso 1 1 calc R . .
H19C H 0.6440 0.5886 0.0733 0.118 Uiso 1 1 calc R . .
C20 C 0.70872(16) 0.4863(3) 0.11818(16) 0.0870(17) Uani 1 1 d . . .
H20A H 0.6841 0.4471 0.1147 0.130 Uiso 1 1 calc R . .
H20B H 0.7065 0.5255 0.1399 0.130 Uiso 1 1 calc R . .
H20C H 0.7428 0.4650 0.1321 0.130 Uiso 1 1 calc R . .
C21 C 0.74332(15) 0.6183(2) 0.00772(14) 0.0696(14) Uani 1 1 d . . .
C22 C 0.76990(14) 0.5593(2) -0.01154(13) 0.0679(14) Uani 1 1 d . . .
H22A H 0.7670 0.5743 -0.0439 0.102 Uiso 1 1 calc R . .
H22B H 0.7538 0.5105 -0.0139 0.102 Uiso 1 1 calc R . .
H22C H 0.8056 0.5558 0.0111 0.102 Uiso 1 1 calc R . .
C23 C 0.68563(17) 0.6229(3) -0.03152(16) 0.0950(18) Uani 1 1 d . . .
H23A H 0.6844 0.6328 -0.0640 0.142 Uiso 1 1 calc R . .
H23B H 0.6685 0.6632 -0.0225 0.142 Uiso 1 1 calc R . .
H23C H 0.6687 0.5754 -0.0321 0.142 Uiso 1 1 calc R . .
C24 C 0.76401(19) 0.6936(2) 0.00549(17) 0.1108(17) Uani 1 1 d . . .
H24A H 0.7627 0.7017 -0.0272 0.166 Uiso 1 1 calc R . .
H24B H 0.7991 0.6967 0.0298 0.166 Uiso 1 1 calc R . .
H24C H 0.7439 0.7319 0.0124 0.166 Uiso 1 1 calc R . .
C25 C 0.82171(17) 0.9161(3) 0.04871(16) 0.0947(17) Uani 1 1 d . . .
C26 C 0.78513(18) 0.8895(3) -0.00055(15) 0.0915(18) Uani 1 1 d . . .
H26A H 0.8012 0.8908 -0.0233 0.137 Uiso 1 1 calc R . .
H26B H 0.7554 0.9221 -0.0127 0.137 Uiso 1 1 calc R . .
H26C H 0.7748 0.8383 0.0021 0.137 Uiso 1 1 calc R . .
C27 C 0.84013(19) 0.9962(3) 0.04214(18) 0.115(2) Uani 1 1 d . . .
H27A H 0.8549 0.9940 0.0183 0.172 Uiso 1 1 calc R . .
H27B H 0.8656 1.0139 0.0736 0.172 Uiso 1 1 calc R . .
H27C H 0.8114 1.0306 0.0304 0.172 Uiso 1 1 calc R . .
C28 C 0.86823(17) 0.8590(3) 0.0668(2) 0.120(2) Uani 1 1 d . . .
H28A H 0.8837 0.8591 0.0435 0.180 Uiso 1 1 calc R . .
H28B H 0.8562 0.8086 0.0689 0.180 Uiso 1 1 calc R . .
H28C H 0.8933 0.8743 0.0990 0.180 Uiso 1 1 calc R . .
C29 C 0.74546(16) 0.9941(2) 0.08526(18) 0.0774(17) Uani 1 1 d . . .
C30 C 0.7117(2) 1.0052(3) 0.0274(2) 0.129(3) Uani 1 1 d . . .
H30A H 0.6878 1.0461 0.0223 0.193 Uiso 1 1 calc R . .
H30B H 0.6932 0.9591 0.0135 0.193 Uiso 1 1 calc R . .
H30C H 0.7338 1.0172 0.0112 0.193 Uiso 1 1 calc R . .
C31 C 0.7682(2) 1.0720(2) 0.10344(19) 0.099(2) Uani 1 1 d . . .
H31A H 0.7410 1.1084 0.0963 0.148 Uiso 1 1 calc R . .
H31B H 0.7893 1.0869 0.0868 0.148 Uiso 1 1 calc R . .
H31C H 0.7889 1.0702 0.1388 0.148 Uiso 1 1 calc R . .
C32 C 0.70678(16) 0.9760(3) 0.10464(19) 0.0946(19) Uani 1 1 d . . .
H32A H 0.6835 1.0182 0.0986 0.142 Uiso 1 1 calc R . .
H32B H 0.7238 0.9666 0.1399 0.142 Uiso 1 1 calc R . .
H32C H 0.6878 0.9315 0.0881 0.142 Uiso 1 1 calc R . .
C33 C 0.84413(15) 0.9183(2) 0.16141(17) 0.0749(17) Uani 1 1 d . . .
C34 C 0.81964(17) 0.9337(3) 0.19835(15) 0.0903(19) Uani 1 1 d . . .
H34A H 0.8462 0.9358 0.2317 0.135 Uiso 1 1 calc R . .
H34B H 0.7960 0.8934 0.1960 0.135 Uiso 1 1 calc R . .
H34C H 0.8015 0.9813 0.1903 0.135 Uiso 1 1 calc R . .
C35 C 0.86795(18) 0.8421(3) 0.17758(18) 0.096(2) Uani 1 1 d . . .
H35A H 0.8945 0.8455 0.2109 0.144 Uiso 1 1 calc R . .
H35B H 0.8825 0.8251 0.1554 0.144 Uiso 1 1 calc R . .
H35C H 0.8422 0.8066 0.1769 0.144 Uiso 1 1 calc R . .
C36 C 0.88434(16) 0.9792(3) 0.17041(18) 0.093(2) Uani 1 1 d . . .
H36A H 0.9093 0.9770 0.2045 0.140 Uiso 1 1 calc R . .
H36B H 0.8681 1.0284 0.1638 0.140 Uiso 1 1 calc R . .
H36C H 0.9011 0.9710 0.1486 0.140 Uiso 1 1 calc R . .
Cr1B Cr 0.882816(17) 0.75041(3) -0.227430(18) 0.03214(15) Uani 1 1 d . . .
Si1B Si 0.90930(4) 0.90163(6) -0.28500(4) 0.0479(3) Uani 1 1 d . B .
Si2B Si 0.93373(4) 0.58052(5) -0.23153(4) 0.0492(3) Uani 1 1 d . C .
Si3B Si 0.78471(4) 0.75645(6) -0.19344(4) 0.0523(3) Uani 1 1 d . . .
O1B O 0.89802(11) 0.83414(15) -0.25703(10) 0.0835(10) Uani 1 1 d . . .
O2B O 0.92293(9) 0.66300(13) -0.21767(10) 0.0661(9) Uani 1 1 d . . .
O3B O 0.83665(9) 0.74139(17) -0.19849(9) 0.0734(9) Uani 1 1 d . G .
C1B C 0.92526(12) 0.9871(2) -0.24206(13) 0.0626(13) Uani 1 1 d D . .
C2B C 0.9175(3) 1.0589(3) -0.2740(2) 0.088(3) Uani 0.631(4) 1 d PD B 1
H2BA H 0.9255 1.1031 -0.2530 0.132 Uiso 0.631(4) 1 calc PR B 1
H2BB H 0.8824 1.0614 -0.2982 0.132 Uiso 0.631(4) 1 calc PR B 1
H2BC H 0.9399 1.0569 -0.2908 0.132 Uiso 0.631(4) 1 calc PR B 1
C3B C 0.9776(2) 0.9872(4) -0.2028(2) 0.076(3) Uani 0.631(4) 1 d PD B 1
H3BA H 0.9827 1.0321 -0.1827 0.114 Uiso 0.631(4) 1 calc PR B 1
H3BB H 1.0017 0.9869 -0.2176 0.114 Uiso 0.631(4) 1 calc PR B 1
H3BC H 0.9826 0.9428 -0.1823 0.114 Uiso 0.631(4) 1 calc PR B 1
C4B C 0.88581(19) 0.9900(5) -0.2217(2) 0.106(3) Uani 0.631(4) 1 d PD B 1
H4BA H 0.8925 1.0327 -0.1996 0.158 Uiso 0.631(4) 1 calc PR B 1
H4BB H 0.8871 0.9438 -0.2038 0.158 Uiso 0.631(4) 1 calc PR B 1
H4BC H 0.8523 0.9953 -0.2487 0.158 Uiso 0.631(4) 1 calc PR B 1
C2C C 0.9620(3) 1.0455(5) -0.2464(4) 0.109(5) Uani 0.369(4) 1 d PD B 2
H2CA H 0.9670 1.0857 -0.2228 0.163 Uiso 0.369(4) 1 calc PR B 2
H2CB H 0.9479 1.0663 -0.2796 0.163 Uiso 0.369(4) 1 calc PR B 2
H2CC H 0.9945 1.0217 -0.2397 0.163 Uiso 0.369(4) 1 calc PR B 2
C3C C 0.9586(4) 0.9474(5) -0.1910(3) 0.119(7) Uani 0.369(4) 1 d PD B 2
H3CA H 0.9699 0.9848 -0.1649 0.178 Uiso 0.369(4) 1 calc PR B 2
H3CB H 0.9880 0.9237 -0.1929 0.178 Uiso 0.369(4) 1 calc PR B 2
H3CC H 0.9383 0.9095 -0.1841 0.178 Uiso 0.369(4) 1 calc PR B 2
C4C C 0.8858(3) 1.0303(7) -0.2315(4) 0.101(6) Uani 0.369(4) 1 d PD B 2
H4CA H 0.9021 1.0717 -0.2092 0.152 Uiso 0.369(4) 1 calc PR B 2
H4CB H 0.8698 0.9969 -0.2164 0.152 Uiso 0.369(4) 1 calc PR B 2
H4CC H 0.8601 1.0500 -0.2622 0.152 Uiso 0.369(4) 1 calc PR B 2
C5B C 0.85097(16) 0.9167(4) -0.34550(18) 0.101(2) Uani 1 1 d . . .
C6B C 0.8564(3) 0.9540(5) -0.3836(2) 0.195(4) Uani 1 1 d . B .
H6BA H 0.8237 0.9564 -0.4119 0.293 Uiso 1 1 calc R . .
H6BB H 0.8805 0.9270 -0.3925 0.293 Uiso 1 1 calc R . .
H6BC H 0.8688 1.0047 -0.3731 0.293 Uiso 1 1 calc R . .
C7B C 0.8296(2) 0.8331(4) -0.3659(2) 0.151(3) Uani 1 1 d . B .
H7BA H 0.7998 0.8373 -0.3971 0.226 Uiso 1 1 calc R . .
H7BB H 0.8204 0.8073 -0.3421 0.226 Uiso 1 1 calc R . .
H7BC H 0.8558 0.8046 -0.3707 0.226 Uiso 1 1 calc R . .
C8B C 0.80629(18) 0.9502(4) -0.3369(2) 0.119(3) Uani 1 1 d . B .
H8BA H 0.7772 0.9570 -0.3683 0.178 Uiso 1 1 calc R . .
H8BB H 0.8163 0.9985 -0.3204 0.178 Uiso 1 1 calc R . .
H8BC H 0.7972 0.9161 -0.3164 0.178 Uiso 1 1 calc R . .
C9B C 0.96542(14) 0.8758(2) -0.29977(13) 0.0569(12) Uani 1 1 d . . .
C10B C 0.95028(18) 0.8112(3) -0.33801(17) 0.0932(18) Uani 1 1 d . B .
H10D H 0.9791 0.7984 -0.3452 0.140 Uiso 1 1 calc R . .
H10E H 0.9220 0.8273 -0.3681 0.140 Uiso 1 1 calc R . .
H10F H 0.9403 0.7674 -0.3247 0.140 Uiso 1 1 calc R . .
C11B C 1.00749(16) 0.8441(3) -0.25345(17) 0.0945(19) Uani 1 1 d . B .
H11G H 1.0364 0.8304 -0.2603 0.142 Uiso 1 1 calc R . .
H11H H 0.9951 0.7998 -0.2428 0.142 Uiso 1 1 calc R . .
H11I H 1.0179 0.8818 -0.2275 0.142 Uiso 1 1 calc R . .
C12B C 0.98714(16) 0.9384(3) -0.31940(17) 0.0988(17) Uani 1 1 d . B .
H12D H 1.0153 0.9191 -0.3257 0.148 Uiso 1 1 calc R . .
H12E H 0.9992 0.9788 -0.2953 0.148 Uiso 1 1 calc R . .
H12F H 0.9609 0.9577 -0.3499 0.148 Uiso 1 1 calc R . .
C13B C 0.88295(12) 0.55621(18) -0.29565(14) 0.0590(14) Uani 1 1 d D . .
C14B C 0.88877(16) 0.4805(2) -0.31508(16) 0.0661(17) Uani 0.892(5) 1 d PD C 1
H14D H 0.8616 0.4732 -0.3477 0.099 Uiso 0.892(5) 1 calc PR C 1
H14E H 0.8870 0.4414 -0.2931 0.099 Uiso 0.892(5) 1 calc PR C 1
H14F H 0.9214 0.4780 -0.3170 0.099 Uiso 0.892(5) 1 calc PR C 1
C15B C 0.83237(15) 0.5568(3) -0.2908(2) 0.145(3) Uani 0.892(5) 1 d PD C 1
H15D H 0.8048 0.5452 -0.3226 0.218 Uiso 0.892(5) 1 calc PR C 1
H15E H 0.8269 0.6062 -0.2800 0.218 Uiso 0.892(5) 1 calc PR C 1
H15F H 0.8333 0.5192 -0.2668 0.218 Uiso 0.892(5) 1 calc PR C 1
C16B C 0.8782(3) 0.6166(3) -0.33229(19) 0.152(4) Uani 0.892(5) 1 d PD C 1
H16D H 0.8520 0.6028 -0.3643 0.228 Uiso 0.892(5) 1 calc PR C 1
H16E H 0.9105 0.6225 -0.3346 0.228 Uiso 0.892(5) 1 calc PR C 1
H16F H 0.8691 0.6638 -0.3217 0.228 Uiso 0.892(5) 1 calc PR C 1
C14C C 0.8285(3) 0.5351(8) -0.3071(6) 0.106(17) Uiso 0.108(5) 1 d PD C 2
H14G H 0.8102 0.5255 -0.3422 0.158 Uiso 0.108(5) 1 calc PR C 2
H14H H 0.8122 0.5761 -0.2977 0.158 Uiso 0.108(5) 1 calc PR C 2
H14I H 0.8281 0.4900 -0.2889 0.158 Uiso 0.108(5) 1 calc PR C 2
C16C C 0.9016(4) 0.5172(7) -0.3290(5) 0.36(6) Uani 0.108(5) 1 d PD C 2
H16G H 0.8731 0.5074 -0.3604 0.547 Uiso 0.108(5) 1 calc PR C 2
H16H H 0.9175 0.4699 -0.3141 0.547 Uiso 0.108(5) 1 calc PR C 2
H16I H 0.9263 0.5489 -0.3341 0.547 Uiso 0.108(5) 1 calc PR C 2
C15C C 0.8806(7) 0.6418(5) -0.3080(9) 0.16(3) Uiso 0.108(5) 1 d PD C 2
H15G H 0.8552 0.6502 -0.3414 0.247 Uiso 0.108(5) 1 calc PR C 2
H15H H 0.9136 0.6584 -0.3053 0.247 Uiso 0.108(5) 1 calc PR C 2
H15I H 0.8715 0.6700 -0.2850 0.247 Uiso 0.108(5) 1 calc PR C 2
C17B C 0.99993(13) 0.5808(2) -0.23173(15) 0.0757(17) Uani 1 1 d D . .
C18B C 1.0224(2) 0.5025(3) -0.2324(2) 0.048(2) Uani 0.595(4) 1 d PD C 1
H18D H 1.0559 0.5082 -0.2323 0.072 Uiso 0.595(4) 1 calc PR C 1
H18E H 1.0002 0.4756 -0.2619 0.072 Uiso 0.595(4) 1 calc PR C 1
H18F H 1.0254 0.4744 -0.2034 0.072 Uiso 0.595(4) 1 calc PR C 1
C19B C 1.0396(2) 0.6284(3) -0.1952(2) 0.061(2) Uani 0.595(4) 1 d PD C 1
H19D H 1.0710 0.6233 -0.1994 0.091 Uiso 0.595(4) 1 calc PR C 1
H19E H 1.0453 0.6127 -0.1622 0.091 Uiso 0.595(4) 1 calc PR C 1
H19F H 1.0287 0.6807 -0.2001 0.091 Uiso 0.595(4) 1 calc PR C 1
C20B C 0.9966(2) 0.6149(4) -0.28452(19) 0.068(3) Uani 0.595(4) 1 d PD C 1
H20D H 1.0302 0.6150 -0.2842 0.102 Uiso 0.595(4) 1 calc PR C 1
H20E H 0.9835 0.6661 -0.2888 0.102 Uiso 0.595(4) 1 calc PR C 1
H20F H 0.9739 0.5838 -0.3115 0.102 Uiso 0.595(4) 1 calc PR C 1
C19C C 1.0317(4) 0.5821(5) -0.1721(2) 0.097(5) Uani 0.405(4) 1 d PD C 2
H19G H 1.0680 0.5823 -0.1639 0.145 Uiso 0.405(4) 1 calc PR C 2
H19H H 1.0233 0.5377 -0.1580 0.145 Uiso 0.405(4) 1 calc PR C 2
H19I H 1.0229 0.6270 -0.1588 0.145 Uiso 0.405(4) 1 calc PR C 2
C20C C 1.0067(3) 0.6576(4) -0.2455(4) 0.091(4) Uani 0.405(4) 1 d PD C 2
H20G H 1.0398 0.6621 -0.2463 0.136 Uiso 0.405(4) 1 calc PR C 2
H20H H 1.0045 0.6927 -0.2215 0.136 Uiso 0.405(4) 1 calc PR C 2
H20I H 0.9802 0.6690 -0.2780 0.136 Uiso 0.405(4) 1 calc PR C 2
C18C C 1.0171(4) 0.5165(4) -0.2497(3) 0.075(4) Uani 0.405(4) 1 d PD C 2
H18G H 1.0513 0.5258 -0.2470 0.112 Uiso 0.405(4) 1 calc PR C 2
H18H H 0.9943 0.5078 -0.2841 0.112 Uiso 0.405(4) 1 calc PR C 2
H18I H 1.0173 0.4725 -0.2303 0.112 Uiso 0.405(4) 1 calc PR C 2
C21B C 0.93367(15) 0.5126(2) -0.18181(15) 0.0872(17) Uani 1 1 d D . .
C22B C 0.93685(18) 0.4312(2) -0.19093(19) 0.0490(18) Uani 0.681(4) 1 d PD C 1
H22D H 0.9360 0.4025 -0.1636 0.074 Uiso 0.681(4) 1 calc PR C 1
H22E H 0.9684 0.4210 -0.1939 0.074 Uiso 0.681(4) 1 calc PR C 1
H22F H 0.9082 0.4169 -0.2213 0.074 Uiso 0.681(4) 1 calc PR C 1
C23B C 0.9867(3) 0.5271(4) -0.1345(2) 0.122(4) Uani 0.681(4) 1 d PD C 1
H23D H 0.9887 0.4945 -0.1077 0.184 Uiso 0.681(4) 1 calc PR C 1
H23E H 0.9885 0.5793 -0.1243 0.184 Uiso 0.681(4) 1 calc PR C 1
H23F H 1.0149 0.5161 -0.1431 0.184 Uiso 0.681(4) 1 calc PR C 1
C24B C 0.8955(2) 0.5353(4) -0.1651(3) 0.114(3) Uani 0.681(4) 1 d PD C 1
H24D H 0.8957 0.5007 -0.1399 0.171 Uiso 0.681(4) 1 calc PR C 1
H24E H 0.8623 0.5348 -0.1928 0.171 Uiso 0.681(4) 1 calc PR C 1
H24F H 0.9031 0.5859 -0.1515 0.171 Uiso 0.681(4) 1 calc PR C 1
C22C C 0.9739(4) 0.4633(7) -0.1480(8) 0.99(7) Uani 0.319(4) 1 d PD C 2
H22G H 0.9599 0.4306 -0.1307 1.486 Uiso 0.319(4) 1 calc PR C 2
H22H H 1.0009 0.4939 -0.1243 1.486 Uiso 0.319(4) 1 calc PR C 2
H22I H 0.9876 0.4329 -0.1667 1.486 Uiso 0.319(4) 1 calc PR C 2
C23C C 0.8817(4) 0.4687(6) -0.2030(4) 0.245(10) Uani 0.319(4) 1 d PD C 2
H23G H 0.8807 0.4345 -0.1780 0.367 Uiso 0.319(4) 1 calc PR C 2
H23H H 0.8786 0.4401 -0.2319 0.367 Uiso 0.319(4) 1 calc PR C 2
H23I H 0.8538 0.5043 -0.2121 0.367 Uiso 0.319(4) 1 calc PR C 2
C24C C 0.9207(4) 0.5698(5) -0.1485(4) 0.177(8) Uani 0.319(4) 1 d PD C 2
H24G H 0.9180 0.5429 -0.1213 0.265 Uiso 0.319(4) 1 calc PR C 2
H24H H 0.8885 0.5945 -0.1680 0.265 Uiso 0.319(4) 1 calc PR C 2
H24I H 0.9474 0.6074 -0.1355 0.265 Uiso 0.319(4) 1 calc PR C 2
C26B C 0.81112(19) 0.6216(3) -0.1345(2) 0.186(3) Uani 1 1 d D D 2
H26D H 0.7984 0.5771 -0.1244 0.279 Uiso 1 1 calc R D 2
H26E H 0.8310 0.6518 -0.1056 0.279 Uiso 1 1 calc R D 2
H26F H 0.8324 0.6065 -0.1508 0.279 Uiso 1 1 calc R D 2
C27B C 0.72756(12) 0.6768(3) -0.14914(14) 0.0848(16) Uani 1 1 d D D 2
H27D H 0.7209 0.6294 -0.1366 0.127 Uiso 1 1 calc R D 2
H27E H 0.6966 0.6943 -0.1762 0.127 Uiso 1 1 calc R D 2
H27F H 0.7388 0.7140 -0.1229 0.127 Uiso 1 1 calc R D 2
C30B C 0.83751(17) 0.8886(3) -0.1424(2) 0.151(3) Uani 1 1 d D E 2
H30D H 0.8351 0.9408 -0.1340 0.227 Uiso 1 1 calc R E 2
H30E H 0.8588 0.8851 -0.1602 0.227 Uiso 1 1 calc R E 2
H30F H 0.8524 0.8588 -0.1124 0.227 Uiso 1 1 calc R E 2
C31B C 0.74954(14) 0.8729(3) -0.14882(17) 0.106(2) Uani 1 1 d D E 2
H31D H 0.7510 0.9255 -0.1394 0.160 Uiso 1 1 calc R E 2
H31E H 0.7597 0.8414 -0.1196 0.160 Uiso 1 1 calc R E 2
H31F H 0.7150 0.8602 -0.1716 0.160 Uiso 1 1 calc R E 2
C34B C 0.74178(17) 0.7593(3) -0.29878(15) 0.131(3) Uani 1 1 d D F 2
H34D H 0.7154 0.7784 -0.3292 0.196 Uiso 1 1 calc R F 2
H34E H 0.7399 0.7047 -0.2984 0.196 Uiso 1 1 calc R F 2
H34F H 0.7749 0.7744 -0.2966 0.196 Uiso 1 1 calc R F 2
C35B C 0.67931(13) 0.7772(3) -0.26221(16) 0.100(2) Uani 1 1 d D F 2
H35D H 0.6559 0.7961 -0.2942 0.150 Uiso 1 1 calc R F 2
H35E H 0.6734 0.8033 -0.2365 0.150 Uiso 1 1 calc R F 2
H35F H 0.6738 0.7236 -0.2603 0.150 Uiso 1 1 calc R F 2
C25B C 0.7819(2) 0.6923(5) -0.1412(3) 0.082(4) Uani 0.415(4) 1 d PD G 1
C28B C 0.8123(3) 0.7272(5) -0.0902(3) 0.110(5) Uani 0.415(4) 1 d PD G 1
H28D H 0.8104 0.6945 -0.0649 0.165 Uiso 0.415(4) 1 calc PR G 1
H28E H 0.7981 0.7761 -0.0885 0.165 Uiso 0.415(4) 1 calc PR G 1
H28F H 0.8476 0.7331 -0.0848 0.165 Uiso 0.415(4) 1 calc PR G 1
C25C C 0.7692(2) 0.6650(4) -0.1677(2) 0.071(3) Uani 0.585(4) 1 d PD D 2
C28C C 0.7506(3) 0.6075(4) -0.2116(2) 0.108(3) Uani 0.585(4) 1 d PD D 2
H28G H 0.7420 0.5600 -0.2009 0.162 Uiso 0.585(4) 1 calc PR G 2
H28H H 0.7774 0.5995 -0.2226 0.162 Uiso 0.585(4) 1 calc PR G 2
H28I H 0.7207 0.6276 -0.2387 0.162 Uiso 0.585(4) 1 calc PR G 2
C29B C 0.7988(2) 0.8342(4) -0.1423(3) 0.077(3) Uani 0.465(4) 1 d PD G 1
C32B C 0.8286(3) 0.8015(5) -0.0906(2) 0.080(4) Uani 0.465(4) 1 d PD G 1
H32D H 0.8350 0.8409 -0.0661 0.120 Uiso 0.465(4) 1 calc PR G 1
H32E H 0.8608 0.7814 -0.0881 0.120 Uiso 0.465(4) 1 calc PR G 1
H32F H 0.8089 0.7615 -0.0847 0.120 Uiso 0.465(4) 1 calc PR G 1
C29C C 0.7857(2) 0.8594(5) -0.1739(2) 0.081(3) Uani 0.535(4) 1 d PD E 2
C32C C 0.7737(3) 0.9110(5) -0.2186(2) 0.106(4) Uani 0.535(4) 1 d PD E 2
H32G H 0.7743 0.9631 -0.2086 0.159 Uiso 0.535(4) 1 calc PR G 2
H32H H 0.7402 0.8989 -0.2438 0.159 Uiso 0.535(4) 1 calc PR G 2
H32I H 0.7990 0.9035 -0.2317 0.159 Uiso 0.535(4) 1 calc PR G 2
C33B C 0.7279(2) 0.7384(4) -0.2581(2) 0.062(3) Uani 0.508(4) 1 d PD G 1
H33A H 0.6973 0.7635 -0.2589 0.075 Uiso 0.508(4) 1 calc PR G 1
H33B H 0.7360 0.7611 -0.2838 0.075 Uiso 0.508(4) 1 calc PR G 1
C36B C 0.7163(3) 0.6540(4) -0.2695(3) 0.108(4) Uani 0.508(4) 1 d PD G 1
H36D H 0.6881 0.6484 -0.3017 0.162 Uiso 0.508(4) 1 calc PR G 1
H36E H 0.7074 0.6314 -0.2446 0.162 Uiso 0.508(4) 1 calc PR G 1
H36F H 0.7462 0.6290 -0.2695 0.162 Uiso 0.508(4) 1 calc PR G 1
C33C C 0.7342(3) 0.7909(4) -0.2553(3) 0.083(4) Uani 0.492(4) 1 d PD F 2
C36C C 0.7408(4) 0.8755(4) -0.2615(4) 0.161(6) Uani 0.492(4) 1 d PD F 2
H36G H 0.7150 0.8922 -0.2931 0.242 Uiso 0.492(4) 1 calc PR G 2
H36H H 0.7744 0.8847 -0.2604 0.242 Uiso 0.492(4) 1 calc PR G 2
H36I H 0.7372 0.9031 -0.2351 0.242 Uiso 0.492(4) 1 calc PR G 2
Na1 Na 1.09982(5) 0.77763(8) -0.00117(5) 0.0592(5) Uani 1 1 d . . .
O4 O 1.14110(10) 0.85059(16) 0.08278(9) 0.0672(9) Uani 1 1 d . . .
O5 O 1.19612(9) 0.83054(14) 0.03045(8) 0.0574(9) Uani 1 1 d . . .
O6 O 1.15239(9) 0.78662(14) -0.05679(8) 0.0589(9) Uani 1 1 d . . .
O7 O 1.05181(10) 0.76729(15) -0.09458(9) 0.0654(10) Uani 1 1 d . . .
O8 O 1.00163(9) 0.75009(15) -0.03744(9) 0.0652(9) Uani 1 1 d . . .
O9 O 1.04701(10) 0.79119(17) 0.05110(9) 0.0708(10) Uani 1 1 d . . .
C37 C 1.18063(16) 0.9009(2) 0.08761(14) 0.0774(16) Uani 1 1 d . . .
H37A H 1.1954 0.9221 0.1210 0.093 Uiso 1 1 calc R . .
H37B H 1.1669 0.9426 0.0642 0.093 Uiso 1 1 calc R . .
C38 C 1.22031(16) 0.8618(3) 0.07811(13) 0.0714(16) Uani 1 1 d . . .
H38A H 1.2470 0.8972 0.0797 0.086 Uiso 1 1 calc R . .
H38B H 1.2359 0.8220 0.1026 0.086 Uiso 1 1 calc R . .
C39 C 1.22768(14) 0.8003(2) 0.01098(14) 0.0571(13) Uani 1 1 d . . .
C40 C 1.27990(15) 0.7924(2) 0.03563(17) 0.0767(17) Uani 1 1 d . . .
H40A H 1.2972 0.8083 0.0686 0.092 Uiso 1 1 calc R . .
C41 C 1.30606(17) 0.7611(3) 0.01109(19) 0.0891(18) Uani 1 1 d . . .
H41A H 1.3416 0.7558 0.0275 0.107 Uiso 1 1 calc R . .
C42 C 1.28186(17) 0.7378(2) -0.03574(19) 0.0871(17) Uani 1 1 d . . .
H42A H 1.3007 0.7174 -0.0520 0.105 Uiso 1 1 calc R . .
C43 C 1.23014(15) 0.7434(2) -0.06016(16) 0.0741(14) Uani 1 1 d . . .
H43A H 1.2131 0.7255 -0.0927 0.089 Uiso 1 1 calc R . .
C44 C 1.20364(14) 0.7758(2) -0.03634(14) 0.0557(13) Uani 1 1 d . . .
C45 C 1.12600(16) 0.7706(3) -0.10733(14) 0.0713(15) Uani 1 1 d . . .
H45A H 1.1242 0.7160 -0.1128 0.086 Uiso 1 1 calc R . .
H45B H 1.1434 0.7935 -0.1260 0.086 Uiso 1 1 calc R . .
C46 C 1.07519(16) 0.8019(3) -0.12314(14) 0.0746(16) Uani 1 1 d . . .
H46A H 1.0771 0.8566 -0.1181 0.089 Uiso 1 1 calc R . .
H46B H 1.0551 0.7918 -0.1583 0.089 Uiso 1 1 calc R . .
C47 C 0.99936(15) 0.7793(3) -0.11488(15) 0.0748(16) Uani 1 1 d . . .
H47A H 0.9844 0.7664 -0.1501 0.090 Uiso 1 1 calc R . .
H47B H 0.9921 0.8325 -0.1116 0.090 Uiso 1 1 calc R . .
C48 C 0.97702(15) 0.7313(3) -0.08847(15) 0.0764(16) Uani 1 1 d . . .
H48A H 0.9403 0.7405 -0.1010 0.092 Uiso 1 1 calc R . .
H48B H 0.9824 0.6779 -0.0933 0.092 Uiso 1 1 calc R . .
C49 C 0.98388(14) 0.7178(2) -0.00599(16) 0.0683(15) Uani 1 1 d . . .
C50 C 0.94560(15) 0.6653(3) -0.0181(2) 0.091(2) Uani 1 1 d . . .
H50A H 0.9285 0.6486 -0.0509 0.109 Uiso 1 1 calc R . .
C51 C 0.93233(16) 0.6372(3) 0.0178(2) 0.107(2) Uani 1 1 d . . .
H51A H 0.9059 0.6015 0.0091 0.128 Uiso 1 1 calc R . .
C52 C 0.95599(18) 0.6594(4) 0.0649(2) 0.117(2) Uani 1 1 d . . .
H52A H 0.9463 0.6395 0.0889 0.140 Uiso 1 1 calc R . .
C53 C 0.99528(16) 0.7126(3) 0.07814(19) 0.0978(19) Uani 1 1 d . . .
H53A H 1.0122 0.7289 0.1111 0.117 Uiso 1 1 calc R . .
C54 C 1.00878(15) 0.7405(3) 0.04274(16) 0.0704(15) Uani 1 1 d . . .
C55 C 1.07086(16) 0.8240(3) 0.09940(14) 0.0854(17) Uani 1 1 d . . .
H55A H 1.0902 0.7857 0.1237 0.102 Uiso 1 1 calc R . .
H55B H 1.0451 0.8453 0.1091 0.102 Uiso 1 1 calc R . .
C56 C 1.10505(17) 0.8835(3) 0.09716(16) 0.0918(18) Uani 1 1 d . . .
H56A H 1.0855 0.9221 0.0732 0.110 Uiso 1 1 calc R . .
H56B H 1.1224 0.9074 0.1296 0.110 Uiso 1 1 calc R . .
Na1B Na 0.51257(5) 0.79079(8) -0.09535(5) 0.0530(5) Uani 1 1 d . . .
O4B O 0.60813(8) 0.79355(13) -0.04718(8) 0.0491(8) Uani 1 1 d . . .
O5B O 0.56866(8) 0.81019(14) -0.14492(8) 0.0538(8) Uani 1 1 d . . .
O6B O 0.47560(9) 0.83662(16) -0.18623(10) 0.0743(10) Uani 1 1 d . . .
O7B O 0.42504(11) 0.8538(2) -0.13263(13) 0.1069(13) Uani 1 1 d . . .
O8B O 0.45462(9) 0.78310(19) -0.04966(11) 0.0868(11) Uani 1 1 d . . .
O9B O 0.54839(8) 0.76430(14) -0.00129(9) 0.0552(8) Uani 1 1 d . . .
C37B C 0.63715(13) 0.8291(2) -0.06916(13) 0.0567(13) Uani 1 1 d . . .
H37C H 0.6736 0.8205 -0.0492 0.068 Uiso 1 1 calc R . .
H37D H 0.6309 0.8836 -0.0715 0.068 Uiso 1 1 calc R . .
C38B C 0.62174(12) 0.7965(2) -0.11936(14) 0.0562(13) Uani 1 1 d . . .
H38C H 0.6404 0.8208 -0.1363 0.067 Uiso 1 1 calc R . .
H38D H 0.6288 0.7422 -0.1173 0.067 Uiso 1 1 calc R . .
C39B C 0.54690(13) 0.79337(19) -0.19397(13) 0.0515(12) Uani 1 1 d . . .
C40B C 0.57039(15) 0.7638(2) -0.22089(14) 0.0617(14) Uani 1 1 d . . .
H40B H 0.6055 0.7532 -0.2057 0.074 Uiso 1 1 calc R . .
C41B C 0.54295(17) 0.7490(2) -0.27065(16) 0.0744(15) Uani 1 1 d . . .
H41B H 0.5594 0.7289 -0.2893 0.089 Uiso 1 1 calc R . .
C42B C 0.49222(17) 0.7638(2) -0.29257(16) 0.0764(16) Uani 1 1 d . . .
H42B H 0.4736 0.7537 -0.3264 0.092 Uiso 1 1 calc R . .
C43B C 0.46792(16) 0.7933(2) -0.26554(15) 0.0691(15) Uani 1 1 d . . .
H43B H 0.4327 0.8031 -0.2807 0.083 Uiso 1 1 calc R . .
C44B C 0.49525(14) 0.8082(2) -0.21654(14) 0.0565(13) Uani 1 1 d . . .
C45B C 0.42790(14) 0.8676(3) -0.20691(17) 0.0826(17) Uani 1 1 d . . .
H45C H 0.4049 0.8631 -0.2403 0.099 Uiso 1 1 calc R . .
C46B C 0.4186(2) 0.9063(3) -0.1715(2) 0.126(2) Uani 1 1 d . . .
H46C H 0.3838 0.9265 -0.1857 0.151 Uiso 1 1 calc R . .
H46D H 0.4425 0.9485 -0.1587 0.151 Uiso 1 1 calc R . .
C47B C 0.40508(16) 0.8766(3) -0.09969(17) 0.1051(19) Uani 1 1 d . . .
H47C H 0.3698 0.8934 -0.1178 0.126 Uiso 1 1 calc R . .
H47D H 0.4251 0.9186 -0.0795 0.126 Uiso 1 1 calc R . .
C48B C 0.40719(17) 0.8121(4) -0.06828(18) 0.126(2) Uani 1 1 d . . .
H48C H 0.3985 0.8283 -0.0413 0.151 Uiso 1 1 calc R . .
H48D H 0.3826 0.7737 -0.0877 0.151 Uiso 1 1 calc R . .
C49B C 0.46717(13) 0.7302(3) -0.01380(14) 0.0647(14) Uani 1 1 d . . .
C50B C 0.43289(16) 0.6855(3) -0.00420(17) 0.0977(19) Uani 1 1 d . . .
H50B H 0.3977 0.6919 -0.0227 0.117 Uiso 1 1 calc R . .
C51B C 0.45054(18) 0.6318(3) 0.03252(16) 0.0970(18) Uani 1 1 d . . .
H51B H 0.4274 0.6016 0.0393 0.116 Uiso 1 1 calc R . .
C52B C 0.50122(17) 0.6226(3) 0.05878(15) 0.0870(17) Uani 1 1 d . . .
H52B H 0.5132 0.5861 0.0840 0.104 Uiso 1 1 calc R . .
C53B C 0.53571(15) 0.6660(2) 0.04916(13) 0.0661(14) Uani 1 1 d . . .
H53B H 0.5709 0.6591 0.0675 0.079 Uiso 1 1 calc R . .
C54B C 0.51810(13) 0.7191(2) 0.01261(13) 0.0543(12) Uani 1 1 d . . .
C55B C 0.60185(12) 0.7560(2) 0.02536(13) 0.0523(13) Uani 1 1 d . . .
H55C H 0.6123 0.7044 0.0222 0.063 Uiso 1 1 calc R . .
H55D H 0.6121 0.7670 0.0604 0.063 Uiso 1 1 calc R . .
C56B C 0.62562(14) 0.8103(2) 0.00365(13) 0.0585(14) Uani 1 1 d . . .
H56C H 0.6161 0.8619 0.0080 0.070 Uiso 1 1 calc R . .
H56D H 0.6628 0.8059 0.0200 0.070 Uiso 1 1 calc R . .
C1S C 0.44179(18) 0.6253(4) -0.1603(2) 0.123(2) Uani 1 1 d . . .
H1SA H 0.4113 0.6344 -0.1883 0.147 Uiso 1 1 calc R . .
C2S C 0.43940(18) 0.5971(4) -0.1204(2) 0.137(2) Uani 1 1 d . . .
H2SA H 0.4076 0.5857 -0.1204 0.164 Uiso 1 1 calc R . .
C3S C 0.4824(3) 0.5847(3) -0.07987(18) 0.139(3) Uani 1 1 d . . .
H3SA H 0.4824 0.5635 -0.0510 0.167 Uiso 1 1 calc R . .
C4S C 0.5278(2) 0.6058(3) -0.08352(19) 0.135(2) Uani 1 1 d . . .
H4SA H 0.5594 0.6021 -0.0561 0.163 Uiso 1 1 calc R . .
C5S C 0.52501(18) 0.6302(3) -0.1250(2) 0.123(2) Uani 1 1 d . . .
H5SA H 0.5555 0.6412 -0.1279 0.148 Uiso 1 1 calc R . .
C6S C 0.4834(2) 0.6403(3) -0.1622(2) 0.118(2) Uani 1 1 d . . .
H6SA H 0.4835 0.6592 -0.1916 0.141 Uiso 1 1 calc R . .
C7S C 0.5227(3) 1.0118(6) -0.0512(5) 0.290(8) Uani 1 1 d . . .
H7SA H 0.5129 0.9644 -0.0439 0.348 Uiso 1 1 calc R . .
C8S C 0.5678(3) 1.0269(4) -0.0466(3) 0.173(4) Uani 1 1 d . . .
H8SA H 0.5917 0.9878 -0.0335 0.208 Uiso 1 1 calc R . .
C9S C 0.5858(3) 1.0899(4) -0.0575(2) 0.146(3) Uani 1 1 d . . .
H9SA H 0.6203 1.0944 -0.0517 0.175 Uiso 1 1 calc R . .
C10S C 0.5528(3) 1.1471(4) -0.0772(2) 0.146(3) Uani 1 1 d . . .
H10G H 0.5635 1.1929 -0.0856 0.176 Uiso 1 1 calc R . .
C11S C 0.5041(2) 1.1368(4) -0.0845(2) 0.164(3) Uani 1 1 d . . .
H11J H 0.4796 1.1739 -0.1011 0.197 Uiso 1 1 calc R . .
C12S C 0.4899(3) 1.0728(5) -0.0680(4) 0.231(6) Uani 1 1 d . . .
H12G H 0.4574 1.0700 -0.0681 0.277 Uiso 1 1 calc R . .
C13S C 0.86890(19) 0.3721(3) -0.07371(19) 0.106(2) Uani 1 1 d . . .
H13A H 0.8640 0.3620 -0.1064 0.127 Uiso 1 1 calc R . .
C14S C 0.83125(19) 0.3594(3) -0.0605(2) 0.106(2) Uani 1 1 d . . .
H14J H 0.7999 0.3404 -0.0835 0.127 Uiso 1 1 calc R . .
C15S C 0.83834(17) 0.3743(2) -0.0120(2) 0.1067(17) Uani 1 1 d . . .
H15J H 0.8123 0.3662 -0.0014 0.128 Uiso 1 1 calc R . .
C16S C 0.88448(19) 0.4010(3) 0.01897(17) 0.0980(18) Uani 1 1 d . . .
H16J H 0.8912 0.4114 0.0521 0.118 Uiso 1 1 calc R . .
C17S C 0.92016(18) 0.4127(3) 0.00308(18) 0.092(2) Uani 1 1 d . . .
H17A H 0.9519 0.4319 0.0251 0.111 Uiso 1 1 calc R . .
C18S C 0.91276(18) 0.3983(3) -0.04225(19) 0.0968(19) Uani 1 1 d . . .
H18J H 0.9391 0.4068 -0.0524 0.116 Uiso 1 1 calc R . .
C19S C 1.0114(2) 0.9879(4) -0.0379(2) 0.149(3) Uani 1 1 d . . .
H19J H 1.0188 0.9789 -0.0653 0.223 Uiso 1 1 calc R . .
C20S C 0.9795(2) 0.9435(3) -0.0293(2) 0.134(3) Uani 1 1 d . . .
H20J H 0.9652 0.9023 -0.0504 0.161 Uiso 1 1 calc R . .
C21S C 0.9669(2) 0.9550(4) 0.0080(3) 0.133(3) Uani 1 1 d . . .
H21A H 0.9434 0.9235 0.0131 0.199 Uiso 1 1 calc R . .
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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
_geom_angle_publ_flag
O2 Cr1 O1 116.78(13) . . ?
O2 Cr1 O3 108.21(13) . . ?
O1 Cr1 O3 134.64(12) . . ?
O1 Si1 C9 109.3(2) . . ?
O1 Si1 C5 108.8(2) . . ?
C9 Si1 C5 111.8(2) . . ?
O1 Si1 C1 106.9(2) . . ?
C9 Si1 C1 110.5(3) . . ?
C5 Si1 C1 109.5(2) . . ?
O1 Si1 C9M 108.6(3) . . ?
C9 Si1 C9M 27.4(3) . . ?
C5 Si1 C9M 87.0(3) . . ?
C1 Si1 C9M 132.9(3) . . ?
O1 Si1 C1M 111.2(3) . . ?
C9 Si1 C1M 81.5(3) . . ?
C5 Si1 C1M 130.2(3) . . ?
C1 Si1 C1M 30.0(3) . . ?
C9M Si1 C1M 106.7(4) . . ?
O1 Si1 C5M 110.0(3) . . ?
C9 Si1 C5M 130.5(3) . . ?
C5 Si1 C5M 25.5(3) . . ?
C1 Si1 C5M 85.3(3) . . ?
C9M Si1 C5M 109.9(3) . . ?
C1M Si1 C5M 110.3(4) . . ?
O2 Si2 C13 110.6(2) . . ?
O2 Si2 C17 107.01(19) . . ?
C13 Si2 C17 111.0(2) . . ?
O2 Si2 C21 107.81(19) . . ?
C13 Si2 C21 110.7(2) . . ?
C17 Si2 C21 109.6(2) . . ?
O3 Si3 C29 107.8(2) . . ?
O3 Si3 C33 108.2(2) . . ?
C29 Si3 C33 110.2(2) . . ?
O3 Si3 C25 109.1(2) . . ?
C29 Si3 C25 111.7(3) . . ?
C33 Si3 C25 109.7(3) . . ?
Si1 O1 Cr1 171.66(18) . . ?
Si2 O2 Cr1 153.25(17) . . ?
Si3 O3 Cr1 144.42(17) . . ?
C4 C1 Si1 109.5(4) . . ?
C3 C1M C4M 102.4(7) . . ?
C3 C1M C2 111.4(7) . . ?
C4M C1M C2 110.8(9) . . ?
C3 C1M Si1 108.8(7) . . ?
C4M C1M Si1 112.2(7) . . ?
C2 C1M Si1 110.9(5) . . ?
C8 C5 C6 114.9(4) . . ?
C8 C5 C7 97.9(5) . . ?
C6 C5 C7 105.6(5) . . ?
C8 C5 Si1 112.9(4) . . ?
C6 C5 Si1 116.0(4) . . ?
C7 C5 Si1 107.2(4) . . ?
C7M C5M Si1 109.9(6) . . ?
C11 C9 Si1 109.5(4) . . ?
C10 C9M C12 112.1(6) . . ?
C10 C9M C11M 100.2(8) . . ?
C12 C9M C11M 111.0(8) . . ?
C10 C9M Si1 111.7(6) . . ?
C12 C9M Si1 111.9(6) . . ?
C11M C9M Si1 109.3(7) . . ?
C16 C13 C14 110.4(5) . . ?
C16 C13 C15 104.6(4) . . ?
C14 C13 C15 107.6(5) . . ?
C16 C13 Si2 110.6(4) . . ?
C14 C13 Si2 115.2(3) . . ?
C15 C13 Si2 107.8(4) . . ?
C19 C17 C18 110.6(4) . . ?
C19 C17 C20 103.6(4) . . ?
C18 C17 C20 104.7(4) . . ?
C19 C17 Si2 111.5(3) . . ?
C18 C17 Si2 114.8(4) . . ?
C20 C17 Si2 110.9(3) . . ?
C24 C21 C22 108.8(5) . . ?
C24 C21 C23 103.9(4) . . ?
C22 C21 C23 107.0(4) . . ?
C24 C21 Si2 111.5(3) . . ?
C22 C21 Si2 116.0(3) . . ?
C23 C21 Si2 108.8(4) . . ?
C26 C25 C28 106.6(5) . . ?
C26 C25 C27 107.7(4) . . ?
C28 C25 C27 109.9(5) . . ?
C26 C25 Si3 111.2(4) . . ?
C28 C25 Si3 108.5(4) . . ?
C27 C25 Si3 112.8(4) . . ?
C32 C29 C31 109.8(5) . . ?
C32 C29 C30 103.1(4) . . ?
C31 C29 C30 104.4(4) . . ?
C32 C29 Si3 111.6(4) . . ?
C31 C29 Si3 116.9(4) . . ?
C30 C29 Si3 109.9(4) . . ?
C35 C33 C36 111.6(4) . . ?
C35 C33 C34 102.3(5) . . ?
C36 C33 C34 106.8(5) . . ?
C35 C33 Si3 110.9(4) . . ?
C36 C33 Si3 115.2(4) . . ?
C34 C33 Si3 109.2(3) . . ?
O3B Cr1B O1B 129.63(16) . . ?
O3B Cr1B O2B 111.66(16) . . ?
O1B Cr1B O2B 118.36(16) . . ?
O1B Si1B C1B 107.12(19) . . ?
O1B Si1B C9B 109.0(2) . . ?
C1B Si1B C9B 110.79(19) . . ?
O1B Si1B C5B 108.2(3) . . ?
C1B Si1B C5B 113.2(3) . . ?
C9B Si1B C5B 108.5(2) . . ?
O2B Si2B C13B 108.46(16) . . ?
O2B Si2B C17B 107.69(18) . . ?
C13B Si2B C17B 110.3(2) . . ?
O2B Si2B C21B 108.4(2) . . ?
C13B Si2B C21B 112.6(2) . . ?
C17B Si2B C21B 109.2(2) . . ?
O3B Si3B C33C 109.4(3) . . ?
O3B Si3B C25C 106.4(3) . . ?
C33C Si3B C25C 116.3(3) . . ?
O3B Si3B C29C 107.1(3) . . ?
C33C Si3B C29C 84.1(3) . . ?
C25C Si3B C29C 131.2(3) . . ?
O3B Si3B C33B 108.3(3) . . ?
C33C Si3B C33B 28.2(3) . . ?
C25C Si3B C33B 90.9(3) . . ?
C29C Si3B C33B 110.7(3) . . ?
O3B Si3B C25B 109.4(3) . . ?
C33C Si3B C25B 133.2(3) . . ?
C25C Si3B C25B 25.7(3) . . ?
C29C Si3B C25B 108.2(4) . . ?
C33B Si3B C25B 112.9(3) . . ?
O3B Si3B C29B 107.1(3) . . ?
C33C Si3B C29B 110.5(3) . . ?
C25C Si3B C29B 106.7(3) . . ?
C29C Si3B C29B 28.8(3) . . ?
C33B Si3B C29B 133.7(3) . . ?
C25B Si3B C29B 81.6(4) . . ?
Si1B O1B Cr1B 176.4(2) . . ?
Si2B O2B Cr1B 153.39(18) . . ?
Si3B O3B Cr1B 155.5(2) . . ?
C3B C1B C4B 112.3(5) . . ?
C3B C1B C4C 116.5(6) . . ?
C4B C1B C4C 29.7(6) . . ?
C3B C1B C2C 63.2(5) . . ?
C4B C1B C2C 133.2(6) . . ?
C4C C1B C2C 106.6(6) . . ?
C3B C1B C2B 108.9(5) . . ?
C4B C1B C2B 106.4(5) . . ?
C4C C1B C2B 77.5(6) . . ?
C2C C1B C2B 46.9(4) . . ?
C3B C1B C3C 39.6(5) . . ?
C4B C1B C3C 83.5(6) . . ?
C4C C1B C3C 103.5(7) . . ?
C2C C1B C3C 102.6(6) . . ?
C2B C1B C3C 146.0(5) . . ?
C3B C1B Si1B 114.4(4) . . ?
C4B C1B Si1B 106.7(4) . . ?
C4C C1B Si1B 123.3(4) . . ?
C2C C1B Si1B 117.5(5) . . ?
C2B C1B Si1B 107.9(3) . . ?
C3C C1B Si1B 99.8(4) . . ?
C6B C5B C8B 110.3(6) . . ?
C6B C5B C7B 106.6(6) . . ?
C8B C5B C7B 101.6(5) . . ?
C6B C5B Si1B 119.1(5) . . ?
C8B C5B Si1B 111.6(4) . . ?
C7B C5B Si1B 105.9(4) . . ?
C11B C9B C12B 108.8(4) . . ?
C11B C9B C10B 105.6(4) . . ?
C12B C9B C10B 107.1(4) . . ?
C11B C9B Si1B 108.3(4) . . ?
C12B C9B Si1B 116.4(3) . . ?
C10B C9B Si1B 110.1(3) . . ?
C16C C13B C16B 78.0(6) . . ?
C16C C13B C14C 111.6(8) . . ?
C16B C13B C14C 104.2(7) . . ?
C16C C13B C14B 36.2(6) . . ?
C16B C13B C14B 110.5(5) . . ?
C14C C13B C14B 88.0(6) . . ?
C16C C13B C15B 134.1(5) . . ?
C16B C13B C15B 105.4(5) . . ?
C14C C13B C15B 22.5(7) . . ?
C14B C13B C15B 108.0(4) . . ?
C16C C13B C15C 106.7(11) . . ?
C16B C13B C15C 31.4(10) . . ?
C14C C13B C15C 104.5(8) . . ?
C14B C13B C15C 141.5(10) . . ?
C15B C13B C15C 93.8(8) . . ?
C16C C13B Si2B 115.7(4) . . ?
C16B C13B Si2B 111.5(3) . . ?
C14C C13B Si2B 125.0(7) . . ?
C14B C13B Si2B 115.2(3) . . ?
C15B C13B Si2B 105.6(3) . . ?
C15C C13B Si2B 87.5(8) . . ?
C18C C17B C20C 121.9(7) . . ?
C18C C17B C19B 116.6(6) . . ?
C20C C17B C19B 61.2(5) . . ?
C18C C17B C18B 20.3(5) . . ?
C20C C17B C18B 137.0(7) . . ?
C19B C17B C18B 108.9(4) . . ?
C18C C17B C19C 107.1(6) . . ?
C20C C17B C19C 102.4(6) . . ?
C19B C17B C19C 43.5(5) . . ?
C18B C17B C19C 88.8(5) . . ?
C18C C17B C20B 80.0(6) . . ?
C20C C17B C20B 49.5(5) . . ?
C19B C17B C20B 102.2(5) . . ?
C18B C17B C20B 100.1(5) . . ?
C19C C17B C20B 145.0(6) . . ?
C18C C17B Si2B 120.1(5) . . ?
C20C C17B Si2B 104.8(5) . . ?
C19B C17B Si2B 118.0(4) . . ?
C18B C17B Si2B 115.2(4) . . ?
C19C C17B Si2B 96.0(5) . . ?
C20B C17B Si2B 110.1(3) . . ?
C24B C21B C22C 115.5(10) . . ?
C24B C21B C22B 116.9(6) . . ?
C22C C21B C22B 56.8(7) . . ?
C24B C21B C23C 62.5(6) . . ?
C22C C21B C23C 109.3(8) . . ?
C22B C21B C23C 64.2(6) . . ?
C24B C21B C23B 103.7(6) . . ?
C22C C21B C23B 45.8(6) . . ?
C22B C21B C23B 102.0(5) . . ?
C23C C21B C23B 146.2(7) . . ?
C24B C21B C24C 35.2(5) . . ?
C22C C21B C24C 106.3(9) . . ?
C22B C21B C24C 142.8(7) . . ?
C23C C21B C24C 97.6(7) . . ?
C23B C21B C24C 74.6(5) . . ?
C24B C21B Si2B 109.8(5) . . ?
C22C C21B Si2B 130.6(8) . . ?
C22B C21B Si2B 116.9(5) . . ?
C23C C21B Si2B 108.2(6) . . ?
C23B C21B Si2B 105.6(4) . . ?
C24C C21B Si2B 99.3(5) . . ?
C28B C25B Si3B 110.9(6) . . ?
C26B C25C C27B 112.9(6) . . ?
C26B C25C C28C 97.2(6) . . ?
C27B C25C C28C 110.0(5) . . ?
C26B C25C Si3B 117.4(5) . . ?
C27B C25C Si3B 112.2(5) . . ?
C28C C25C Si3B 105.6(5) . . ?
C32B C29B Si3B 111.2(6) . . ?
C30B C29C C31B 110.4(6) . . ?
C30B C29C C32C 98.3(7) . . ?
C31B C29C C32C 112.2(7) . . ?
C30B C29C Si3B 114.0(5) . . ?
C31B C29C Si3B 111.7(5) . . ?
C32C C29C Si3B 109.6(6) . . ?
C36B C33B Si3B 112.9(5) . . ?
C34B C33C C35B 109.8(5) . . ?
C34B C33C C36C 100.9(7) . . ?
C35B C33C C36C 108.2(7) . . ?
C34B C33C Si3B 112.5(5) . . ?
C35B C33C Si3B 114.1(5) . . ?
C36C C33C Si3B 110.3(6) . . ?
O7 Na1 O4 154.50(12) . . ?
O7 Na1 O9 118.23(11) . . ?
O4 Na1 O9 61.96(11) . . ?
O7 Na1 O8 62.34(11) . . ?
O4 Na1 O8 117.83(12) . . ?
O9 Na1 O8 57.42(10) . . ?
O7 Na1 O6 61.19(10) . . ?
O4 Na1 O6 114.34(11) . . ?
O9 Na1 O6 171.22(12) . . ?
O8 Na1 O6 123.42(10) . . ?
O7 Na1 O5 114.61(12) . . ?
O4 Na1 O5 60.33(10) . . ?
O9 Na1 O5 122.23(11) . . ?
O8 Na1 O5 170.09(11) . . ?
O6 Na1 O5 55.15(9) . . ?
C37 O4 C56 112.2(4) . . ?
C37 O4 Na1 115.9(3) . . ?
C56 O4 Na1 113.3(2) . . ?
C39 O5 C38 116.2(3) . . ?
C39 O5 Na1 118.9(2) . . ?
C38 O5 Na1 119.5(3) . . ?
C44 O6 C45 117.0(4) . . ?
C44 O6 Na1 120.5(3) . . ?
C45 O6 Na1 117.2(3) . . ?
C47 O7 C46 112.1(3) . . ?
C47 O7 Na1 117.4(3) . . ?
C46 O7 Na1 116.4(2) . . ?
C49 O8 C48 118.1(4) . . ?
C49 O8 Na1 116.5(2) . . ?
C48 O8 Na1 117.0(3) . . ?
C54 O9 C55 117.6(4) . . ?
C54 O9 Na1 117.5(3) . . ?
C55 O9 Na1 118.8(3) . . ?
O4 C37 C38 110.3(4) . . ?
O5 C38 C37 106.5(3) . . ?
C44 C39 C40 119.4(5) . . ?
C44 C39 O5 114.9(4) . . ?
C40 C39 O5 125.7(4) . . ?
C39 C40 C41 118.7(5) . . ?
C42 C41 C40 121.2(5) . . ?
C41 C42 C43 120.8(6) . . ?
C44 C43 C42 118.6(5) . . ?
C39 C44 O6 114.1(4) . . ?
C39 C44 C43 121.3(4) . . ?
O6 C44 C43 124.6(4) . . ?
O6 C45 C46 107.0(4) . . ?
O7 C46 C45 108.0(4) . . ?
O7 C47 C48 108.6(4) . . ?
O8 C48 C47 107.5(4) . . ?
O8 C49 C54 114.7(4) . . ?
O8 C49 C50 126.5(5) . . ?
C54 C49 C50 118.8(6) . . ?
C49 C50 C51 119.8(6) . . ?
C52 C51 C50 121.6(6) . . ?
C51 C52 C53 119.5(7) . . ?
C54 C53 C52 119.2(5) . . ?
C53 C54 O9 124.8(4) . . ?
C53 C54 C49 121.0(5) . . ?
O9 C54 C49 114.2(5) . . ?
O9 C55 C56 107.2(4) . . ?
O4 C56 C55 108.3(5) . . ?
O4B Na1B O7B 152.53(13) . . ?
O4B Na1B O8B 120.03(11) . . ?
O7B Na1B O8B 60.47(13) . . ?
O4B Na1B O6B 117.57(12) . . ?
O7B Na1B O6B 60.56(13) . . ?
O8B Na1B O6B 119.76(11) . . ?
O4B Na1B O9B 62.73(10) . . ?
O7B Na1B O9B 115.09(13) . . ?
O8B Na1B O9B 58.01(10) . . ?
O6B Na1B O9B 172.02(12) . . ?
O4B Na1B O5B 62.17(9) . . ?
O7B Na1B O5B 115.37(13) . . ?
O8B Na1B O5B 175.08(12) . . ?
O6B Na1B O5B 56.88(10) . . ?
O9B Na1B O5B 124.73(10) . . ?
O4B Na1B C5S 87.10(13) . . ?
O7B Na1B C5S 119.86(14) . . ?
O8B Na1B C5S 106.66(18) . . ?
O6B Na1B C5S 92.11(16) . . ?
O9B Na1B C5S 95.87(16) . . ?
O5B Na1B C5S 77.54(16) . . ?
C56B O4B C37B 112.9(3) . . ?
C56B O4B Na1B 115.4(2) . . ?
C37B O4B Na1B 117.8(2) . . ?
C39B O5B C38B 116.7(3) . . ?
C39B O5B Na1B 117.3(2) . . ?
C38B O5B Na1B 117.2(2) . . ?
C44B O6B C45B 118.4(4) . . ?
C44B O6B Na1B 118.6(2) . . ?
C45B O6B Na1B 119.6(3) . . ?
C47B O7B C46B 115.4(5) . . ?
C47B O7B Na1B 116.6(3) . . ?
C46B O7B Na1B 113.9(4) . . ?
C49B O8B C48B 118.7(4) . . ?
C49B O8B Na1B 115.9(3) . . ?
C48B O8B Na1B 122.6(3) . . ?
C54B O9B C55B 116.9(3) . . ?
C54B O9B Na1B 114.6(2) . . ?
C55B O9B Na1B 118.2(3) . . ?
O4B C37B C38B 107.9(3) . . ?
O5B C38B C37B 106.0(4) . . ?
C40B C39B O5B 126.9(4) . . ?
C40B C39B C44B 119.5(4) . . ?
O5B C39B C44B 113.6(4) . . ?
C39B C40B C41B 120.3(4) . . ?
C42B C41B C40B 119.9(5) . . ?
C41B C42B C43B 120.3(5) . . ?
C44B C43B C42B 119.5(5) . . ?
O6B C44B C43B 124.9(4) . . ?
O6B C44B C39B 114.6(4) . . ?
C43B C44B C39B 120.5(5) . . ?
O6B C45B C46B 109.8(4) . . ?
C45B C46B O7B 107.1(5) . . ?
O7B C47B C48B 107.8(5) . . ?
O8B C48B C47B 109.0(5) . . ?
O8B C49B C54B 115.1(4) . . ?
O8B C49B C50B 125.5(4) . . ?
C54B C49B C50B 119.3(4) . . ?
C49B C50B C51B 120.0(4) . . ?
C52B C51B C50B 119.6(6) . . ?
C51B C52B C53B 120.9(5) . . ?
C54B C53B C52B 119.3(4) . . ?
C49B C54B C53B 120.8(4) . . ?
C49B C54B O9B 114.3(4) . . ?
C53B C54B O9B 124.8(4) . . ?
O9B C55B C56B 106.5(3) . . ?
O4B C56B C55B 108.0(3) . . ?
C6S C1S C2S 122.3(5) . . ?
C1S C2S C3S 119.8(6) . . ?
C2S C3S C4S 115.3(6) . . ?
C5S C4S C3S 118.6(5) . . ?
C6S C5S C4S 123.2(7) . . ?
C6S C5S Na1B 86.4(4) . . ?
C4S C5S Na1B 90.2(4) . . ?
C1S C6S C5S 120.6(7) . . ?
C8S C7S C12S 112.7(11) . . ?
C7S C8S C9S 129.5(9) . . ?
C10S C9S C8S 117.4(8) . . ?
C9S C10S C11S 118.2(8) . . ?
C10S C11S C12S 120.3(7) . . ?
C11S C12S C7S 121.2(10) . . ?
C18S C13S C14S 121.2(6) . . ?
C13S C14S C15S 119.6(5) . . ?
C16S C15S C14S 116.6(6) . . ?
C17S C16S C15S 120.4(6) . . ?
C18S C17S C16S 121.9(5) . . ?
C17S C18S C13S 120.2(7) . . ?
C21S C19S C20S 120.1(8) 3_775 . ?
C19S C20S C21S 122.2(7) . . ?
C19S C21S C20S 117.7(8) 3_775 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O2 1.905(3) . ?
Cr1 O1 1.920(3) . ?
Cr1 O3 1.942(3) . ?
Si1 O1 1.598(3) . ?
Si1 C9 1.925(6) . ?
Si1 C5 1.934(5) . ?
Si1 C1 1.994(7) . ?
Si1 C9M 1.979(12) . ?
Si1 C1M 1.994(12) . ?
Si1 C5M 2.036(8) . ?
Si2 O2 1.607(3) . ?
Si2 C13 1.914(5) . ?
Si2 C17 1.932(5) . ?
Si2 C21 1.934(5) . ?
Si3 O3 1.605(3) . ?
Si3 C29 1.900(5) . ?
Si3 C33 1.931(5) . ?
Si3 C25 1.955(7) . ?
C1 C4 1.539(8) . ?
C1M C3 1.505(11) . ?
C1M C4M 1.516(12) . ?
C1M C2 1.552(10) . ?
C5 C8 1.472(7) . ?
C5 C6 1.512(7) . ?
C5 C7 1.590(8) . ?
C5M C7M 1.545(11) . ?
C9 C11 1.580(7) . ?
C9M C10 1.439(9) . ?
C9M C12 1.547(10) . ?
C9M C11M 1.564(12) . ?
C13 C16 1.507(8) . ?
C13 C14 1.537(8) . ?
C13 C15 1.602(9) . ?
C17 C19 1.503(6) . ?
C17 C18 1.547(7) . ?
C17 C20 1.576(7) . ?
C21 C24 1.492(7) . ?
C21 C22 1.560(7) . ?
C21 C23 1.604(6) . ?
C25 C26 1.497(7) . ?
C25 C28 1.603(8) . ?
C25 C27 1.574(8) . ?
C29 C32 1.508(9) . ?
C29 C31 1.544(7) . ?
C29 C30 1.617(8) . ?
C33 C35 1.516(8) . ?
C33 C36 1.542(8) . ?
C33 C34 1.578(9) . ?
Cr1B O3B 1.894(3) . ?
Cr1B O1B 1.891(3) . ?
Cr1B O2B 1.903(3) . ?
Si1B O1B 1.585(4) . ?
Si1B C1B 1.931(4) . ?
Si1B C9B 1.925(5) . ?
Si1B C5B 1.923(5) . ?
Si2B O2B 1.602(3) . ?
Si2B C13B 1.929(4) . ?
Si2B C17B 1.935(5) . ?
Si2B C21B 1.931(7) . ?
Si3B O3B 1.609(3) . ?
Si3B C33C 1.930(7) . ?
Si3B C25C 1.946(8) . ?
Si3B C29C 1.933(10) . ?
Si3B C33B 1.986(6) . ?
Si3B C25B 1.979(10) . ?
Si3B C29B 1.988(9) . ?
C1B C3B 1.489(6) . ?
C1B C4B 1.515(8) . ?
C1B C4C 1.529(10) . ?
C1B C2C 1.545(9) . ?
C1B C2B 1.565(7) . ?
C1B C3C 1.601(9) . ?
C5B C6B 1.392(11) . ?
C5B C8B 1.553(9) . ?
C5B C7B 1.641(10) . ?
C9B C11B 1.531(6) . ?
C9B C12B 1.524(7) . ?
C9B C10B 1.561(7) . ?
C13B C16C 1.500(12) . ?
C13B C16B 1.510(7) . ?
C13B C14C 1.527(9) . ?
C13B C14B 1.514(6) . ?
C13B C15B 1.543(7) . ?
C13B C15C 1.572(10) . ?
C17B C18C 1.449(10) . ?
C17B C20C 1.474(8) . ?
C17B C19B 1.488(7) . ?
C17B C18B 1.553(7) . ?
C17B C19C 1.641(8) . ?
C17B C20B 1.668(8) . ?
C21B C24B 1.458(9) . ?
C21B C22C 1.481(12) . ?
C21B C22B 1.493(8) . ?
C21B C23C 1.586(10) . ?
C21B C23B 1.627(7) . ?
C21B C24C 1.589(12) . ?
C26B C25C 1.440(8) . ?
C27B C25C 1.551(8) . ?
C30B C29C 1.503(8) . ?
C31B C29C 1.553(10) . ?
C34B C33C 1.526(10) . ?
C35B C33C 1.547(9) . ?
C25B C28B 1.549(11) . ?
C25C C28C 1.583(9) . ?
C29B C32B 1.546(10) . ?
C29C C32C 1.548(10) . ?
C33B C36B 1.557(9) . ?
C33C C36C 1.548(11) . ?
Na1 O7 2.572(3) . ?
Na1 O4 2.647(3) . ?
Na1 O9 2.636(4) . ?
Na1 O8 2.652(3) . ?
Na1 O6 2.710(4) . ?
Na1 O5 2.733(3) . ?
O4 C37 1.423(6) . ?
O4 C56 1.423(7) . ?
O5 C39 1.392(6) . ?
O5 C38 1.423(5) . ?
O6 C44 1.373(5) . ?
O6 C45 1.418(5) . ?
O7 C47 1.408(5) . ?
O7 C46 1.443(6) . ?
O8 C49 1.383(7) . ?
O8 C48 1.438(5) . ?
O9 C54 1.377(6) . ?
O9 C55 1.449(5) . ?
C37 C38 1.481(8) . ?
C39 C44 1.371(6) . ?
C39 C40 1.396(6) . ?
C40 C41 1.385(9) . ?
C41 C42 1.352(8) . ?
C42 C43 1.379(7) . ?
C43 C44 1.383(7) . ?
C45 C46 1.466(7) . ?
C47 C48 1.494(8) . ?
C49 C54 1.399(7) . ?
C49 C50 1.387(7) . ?
C50 C51 1.388(9) . ?
C51 C52 1.352(9) . ?
C52 C53 1.415(8) . ?
C53 C54 1.376(8) . ?
C55 C56 1.481(8) . ?
Na1B O4B 2.550(3) . ?
Na1B O7B 2.581(4) . ?
Na1B O8B 2.593(4) . ?
Na1B O6B 2.619(4) . ?
Na1B O9B 2.620(3) . ?
Na1B O5B 2.661(4) . ?
Na1B C5S 3.078(6) . ?
O4B C56B 1.428(5) . ?
O4B C37B 1.425(6) . ?
O5B C39B 1.375(5) . ?
O5B C38B 1.434(4) . ?
O6B C44B 1.364(6) . ?
O6B C45B 1.382(5) . ?
O7B C47B 1.405(7) . ?
O7B C46B 1.453(7) . ?
O8B C49B 1.367(6) . ?
O8B C48B 1.361(6) . ?
O9B C54B 1.387(6) . ?
O9B C55B 1.433(4) . ?
C37B C38B 1.504(6) . ?
C39B C40B 1.369(7) . ?
C39B C44B 1.396(6) . ?
C40B C41B 1.397(6) . ?
C41B C42B 1.371(7) . ?
C42B C43B 1.389(8) . ?
C43B C44B 1.379(6) . ?
C45B C46B 1.391(9) . ?
C47B C48B 1.478(9) . ?
C49B C54B 1.376(5) . ?
C49B C50B 1.403(8) . ?
C50B C51B 1.392(8) . ?
C51B C52B 1.365(7) . ?
C52B C53B 1.395(8) . ?
C53B C54B 1.381(6) . ?
C55B C56B 1.495(7) . ?
C1S C6S 1.268(10) . ?
C1S C2S 1.331(10) . ?
C2S C3S 1.355(8) . ?
C3S C4S 1.426(11) . ?
C4S C5S 1.294(10) . ?
C5S C6S 1.275(8) . ?
C7S C8S 1.293(14) . ?
C7S C12S 1.400(14) . ?
C8S C9S 1.344(12) . ?
C9S C10S 1.360(10) . ?
C10S C11S 1.358(12) . ?
C11S C12S 1.380(14) . ?
C13S C18S 1.320(7) . ?
C13S C14S 1.336(10) . ?
C14S C15S 1.414(10) . ?
C15S C16S 1.364(7) . ?
C16S C17S 1.332(9) . ?
C17S C18S 1.315(9) . ?
C19S C21S 1.334(10) 3_775 ?
C19S C20S 1.329(11) . ?
C20S C21S 1.338(12) . ?
C21S C19S 1.334(10) 3_775 ?
