#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:33:06 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178570 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/79/4067939.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_4067939
loop_
_publ_author_name
'Behrens, Ulrich'
'Hoffmann, Frank'
'Olbrich, Falk'
_publ_section_title
;
 Solid-State Structures of Base-Free Lithium and Sodium Tetraphenylborates
 at Room and Low Temperature: Comparison with the Higher Homologues
 MB(C6H5)4(M = K, Rb, Cs)
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              905
_journal_paper_doi               10.1021/om200943n
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C24 H20 B Na'
_chemical_formula_sum            'C24 H20 B Na'
_chemical_formula_weight         342.20
_chemical_name_common            NaB(C6H5)4
_chemical_name_systematic
; 
 Sodium tetraphenylborate at 90 K
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 102.173(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3252(16)
_cell_length_b                   16.291(4)
_cell_length_c                   15.763(4)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.00
_cell_volume                     1838.8(8)
_computing_cell_refinement       'SAINT (Bruker AXS, 1998)'
_computing_data_collection       'SMART (Bruker AXS, 1998)'
_computing_data_reduction        'SAINT (Bruker AXS, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker AXS, 1998)'
_computing_publication_material  'SHELXTL (Bruker AXS, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker AXS, 1998'
_diffrn_measurement_method       omega-scan
_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  0.0633
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21481
_diffrn_reflns_theta_full        32.49
_diffrn_reflns_theta_max         32.49
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.9832
_exptl_absorpt_correction_T_min  0.9159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             720
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.021(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3292
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0887
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2160P)²+0.3060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2336
_refine_ls_wR_factor_ref         0.2505
_reflns_number_gt                2827
_reflns_number_total             3292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200943n_si_002.cif
_cod_data_source_block           15_10hhm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1838.8(7)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4067939
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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_group
Na1 Na 0.0000(3) 0.14005(15) 0.49999(18) 0.0290(6) Uani 0.883(8) 1 d P 1
B1 B 0.4907(7) 0.1402(3) 0.4909(3) 0.0176(8) Uani 0.883(8) 1 d P 1
C1 C 0.3554(7) 0.2215(3) 0.4836(3) 0.0186(8) Uani 0.883(8) 1 d P 1
C2 C 0.2814(7) 0.2491(3) 0.5554(3) 0.0203(8) Uani 0.883(8) 1 d P 1
H2 H 0.3203 0.2221 0.6097 0.024 Uiso 0.883(8) 1 calc PR 1
C3 C 0.1550(8) 0.3137(3) 0.5496(4) 0.0235(9) Uani 0.883(8) 1 d P 1
H3 H 0.1093 0.3301 0.5991 0.028 Uiso 0.883(8) 1 calc PR 1
C4 C 0.0952(7) 0.3545(3) 0.4698(4) 0.0240(9) Uani 0.883(8) 1 d P 1
H4 H 0.0083 0.3984 0.4646 0.029 Uiso 0.883(8) 1 calc PR 1
C5 C 0.1661(7) 0.3292(3) 0.3982(3) 0.0242(9) Uani 0.883(8) 1 d P 1
H5 H 0.1282 0.3567 0.3442 0.029 Uiso 0.883(8) 1 calc PR 1
C6 C 0.2919(7) 0.2637(3) 0.4052(3) 0.0204(8) Uani 0.883(8) 1 d P 1
H6 H 0.3360 0.2473 0.3553 0.025 Uiso 0.883(8) 1 calc PR 1
C7 C 0.3548(6) 0.0619(2) 0.4986(3) 0.0177(8) Uani 0.883(8) 1 d P 1
C8 C 0.2178(7) 0.0371(3) 0.4261(3) 0.0213(8) Uani 0.883(8) 1 d P 1
H8 H 0.2092 0.0652 0.3726 0.026 Uiso 0.883(8) 1 calc PR 1
C9 C 0.0935(7) -0.0279(3) 0.4306(3) 0.0237(9) Uani 0.883(8) 1 d P 1
H9 H 0.0035 -0.0431 0.3804 0.028 Uiso 0.883(8) 1 calc PR 1
C10 C 0.1018(7) -0.0701(3) 0.5085(4) 0.0243(9) Uani 0.883(8) 1 d P 1
H10 H 0.0178 -0.1139 0.5117 0.029 Uiso 0.883(8) 1 calc PR 1
C11 C 0.2353(7) -0.0470(3) 0.5813(3) 0.0212(9) Uani 0.883(8) 1 d P 1
H11 H 0.2447 -0.0756 0.6345 0.025 Uiso 0.883(8) 1 calc PR 1
C12 C 0.3554(7) 0.0185(3) 0.5756(3) 0.0204(8) Uani 0.883(8) 1 d P 1
H12 H 0.4421 0.0345 0.6266 0.025 Uiso 0.883(8) 1 calc PR 1
C13 C 0.5931(7) 0.1330(3) 0.4066(3) 0.0199(8) Uani 0.883(8) 1 d P 1
C14 C 0.6994(7) 0.1997(3) 0.3862(3) 0.0217(8) Uani 0.883(8) 1 d P 1
H14 H 0.7027 0.2495 0.4179 0.026 Uiso 0.883(8) 1 calc PR 1
C15 C 0.8012(7) 0.1936(4) 0.3194(4) 0.0259(10) Uani 0.883(8) 1 d P 1
H15 H 0.8712 0.2396 0.3071 0.031 Uiso 0.883(8) 1 calc PR 1
C16 C 0.8014(8) 0.1223(4) 0.2715(4) 0.0281(10) Uani 0.883(8) 1 d P 1
H16 H 0.8712 0.1187 0.2272 0.034 Uiso 0.883(8) 1 calc PR 1
C17 C 0.6965(8) 0.0561(3) 0.2901(4) 0.0269(10) Uani 0.883(8) 1 d P 1
H17 H 0.6924 0.0069 0.2574 0.032 Uiso 0.883(8) 1 calc PR 1
C18 C 0.5957(7) 0.0615(3) 0.3574(3) 0.0225(9) Uani 0.883(8) 1 d P 1
H18 H 0.5274 0.0150 0.3696 0.027 Uiso 0.883(8) 1 calc PR 1
C19 C 0.6654(7) 0.1448(3) 0.5749(3) 0.0184(8) Uani 0.883(8) 1 d P 1
C20 C 0.7778(7) 0.0759(3) 0.6014(3) 0.0199(8) Uani 0.883(8) 1 d P 1
H20 H 0.7446 0.0254 0.5721 0.024 Uiso 0.883(8) 1 calc PR 1
C21 C 0.9348(7) 0.0778(3) 0.6682(4) 0.0233(9) Uani 0.883(8) 1 d P 1
H21 H 1.0040 0.0290 0.6852 0.028 Uiso 0.883(8) 1 calc PR 1
C22 C 0.9906(8) 0.1518(3) 0.7104(3) 0.0244(9) Uani 0.883(8) 1 d P 1
H22 H 1.0988 0.1543 0.7558 0.029 Uiso 0.883(8) 1 calc PR 1
C23 C 0.8851(8) 0.2220(3) 0.6849(4) 0.0235(9) Uani 0.883(8) 1 d P 1
H23 H 0.9218 0.2728 0.7129 0.028 Uiso 0.883(8) 1 calc PR 1
C24 C 0.7267(7) 0.2183(3) 0.6188(3) 0.0207(9) Uani 0.883(8) 1 d P 1
H24 H 0.6570 0.2671 0.6027 0.025 Uiso 0.883(8) 1 calc PR 1
Na2 Na 0.019(4) 0.1405(13) 0.5464(17) 0.037(5) Uiso 0.117(8) 1 d P 2
B2 B 0.513(2) 0.1409(10) 0.5358(13) 0.018(7) Uiso 0.117(8) 1 d PD 2
C51 C 0.373(4) 0.2215(14) 0.5271(19) 0.025(3) Uiso 0.117(8) 1 d PGD 2
C52 C 0.308(4) 0.2464(15) 0.5998(16) 0.025(3) Uiso 0.117(8) 1 d PG 2
H52 H 0.3505 0.2194 0.6538 0.029 Uiso 0.117(8) 1 calc PR 2
C53 C 0.182(4) 0.3108(16) 0.5935(17) 0.025(3) Uiso 0.117(8) 1 d PG 2
H53 H 0.1373 0.3278 0.6432 0.029 Uiso 0.117(8) 1 calc PR 2
C54 C 0.120(4) 0.3503(14) 0.515(2) 0.025(3) Uiso 0.117(8) 1 d PG 2
H54 H 0.0331 0.3943 0.5103 0.029 Uiso 0.117(8) 1 calc PR 2
C55 C 0.184(4) 0.3254(15) 0.4418(16) 0.025(3) Uiso 0.117(8) 1 d PG 2
H55 H 0.1422 0.3525 0.3879 0.029 Uiso 0.117(8) 1 calc PR 2
C56 C 0.311(4) 0.2611(16) 0.4481(17) 0.025(3) Uiso 0.117(8) 1 d PG 2
H56 H 0.3554 0.2441 0.3984 0.029 Uiso 0.117(8) 1 calc PR 2
C57 C 0.374(4) 0.0623(13) 0.5436(19) 0.025(3) Uiso 0.117(8) 1 d PGD 2
C58 C 0.244(4) 0.0400(15) 0.4696(16) 0.025(3) Uiso 0.117(8) 1 d PG 2
H58 H 0.2387 0.0687 0.4167 0.029 Uiso 0.117(8) 1 calc PR 2
C59 C 0.121(4) -0.0243(15) 0.4730(16) 0.025(3) Uiso 0.117(8) 1 d PG 2
H59 H 0.0317 -0.0396 0.4224 0.029 Uiso 0.117(8) 1 calc PR 2
C60 C 0.128(4) -0.0663(13) 0.5504(19) 0.025(3) Uiso 0.117(8) 1 d PG 2
H60 H 0.0438 -0.1103 0.5527 0.029 Uiso 0.117(8) 1 calc PR 2
C61 C 0.258(4) -0.0440(15) 0.6244(16) 0.025(3) Uiso 0.117(8) 1 d PG 2
H61 H 0.2630 -0.0727 0.6773 0.029 Uiso 0.117(8) 1 calc PR 2
C62 C 0.381(4) 0.0203(16) 0.6210(16) 0.025(3) Uiso 0.117(8) 1 d PG 2
H62 H 0.4700 0.0355 0.6715 0.029 Uiso 0.117(8) 1 calc PR 2
C63 C 0.616(4) 0.1362(16) 0.4518(17) 0.025(3) Uiso 0.117(8) 1 d PGD 2
C64 C 0.721(4) 0.2027(13) 0.4346(17) 0.025(3) Uiso 0.117(8) 1 d PG 2
H64 H 0.7249 0.2517 0.4676 0.029 Uiso 0.117(8) 1 calc PR 2
C65 C 0.821(4) 0.1977(13) 0.3690(18) 0.025(3) Uiso 0.117(8) 1 d PG 2
H65 H 0.8933 0.2431 0.3572 0.029 Uiso 0.117(8) 1 calc PR 2
C66 C 0.816(4) 0.1260(15) 0.3207(16) 0.025(3) Uiso 0.117(8) 1 d PG 2
H66 H 0.8847 0.1226 0.2759 0.029 Uiso 0.117(8) 1 calc PR 2
C67 C 0.711(4) 0.0594(12) 0.3379(18) 0.025(3) Uiso 0.117(8) 1 d PG 2
H67 H 0.7075 0.0105 0.3049 0.029 Uiso 0.117(8) 1 calc PR 2
C68 C 0.611(4) 0.0645(13) 0.4035(19) 0.025(3) Uiso 0.117(8) 1 d PG 2
H68 H 0.5391 0.0190 0.4152 0.029 Uiso 0.117(8) 1 calc PR 2
C69 C 0.689(3) 0.1482(15) 0.6212(16) 0.025(3) Uiso 0.117(8) 1 d PGD 2
C70 C 0.789(4) 0.0766(12) 0.6454(18) 0.025(3) Uiso 0.117(8) 1 d PG 2
H70 H 0.7496 0.0264 0.6166 0.029 Uiso 0.117(8) 1 calc PR 2
C71 C 0.948(4) 0.0783(12) 0.712(2) 0.025(3) Uiso 0.117(8) 1 d PG 2
H71 H 1.0166 0.0294 0.7284 0.029 Uiso 0.117(8) 1 calc PR 2
C72 C 1.006(3) 0.1517(15) 0.7539(18) 0.025(3) Uiso 0.117(8) 1 d PG 2
H72 H 1.1142 0.1529 0.7993 0.029 Uiso 0.117(8) 1 calc PR 2
C73 C 0.905(4) 0.2233(12) 0.7297(19) 0.025(3) Uiso 0.117(8) 1 d PG 2
H73 H 0.9448 0.2735 0.7584 0.029 Uiso 0.117(8) 1 calc PR 2
C74 C 0.747(4) 0.2216(12) 0.663(2) 0.025(3) Uiso 0.117(8) 1 d PG 2
H74 H 0.6779 0.2705 0.6467 0.029 Uiso 0.117(8) 1 calc PR 2
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 0.0000 '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'
B B 0.0013 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0000 '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
C14 Na1 C20 91.33(16) 1_455 1_455
C14 Na1 C2 115.67(16) 1_455 .
C20 Na1 C2 124.65(17) 1_455 .
C14 Na1 C8 113.77(17) 1_455 .
C20 Na1 C8 119.32(16) 1_455 .
C2 Na1 C8 93.80(15) . .
C14 Na1 C7 139.22(17) 1_455 .
C20 Na1 C7 118.99(15) 1_455 .
C2 Na1 C7 70.71(14) . .
C8 Na1 C7 28.81(13) . .
C14 Na1 C19 68.05(15) 1_455 1_455
C20 Na1 C19 28.36(13) 1_455 1_455
C2 Na1 C19 119.58(16) . 1_455
C8 Na1 C19 142.89(16) . 1_455
C7 Na1 C19 147.15(16) . 1_455
C14 Na1 C21 116.88(17) 1_455 1_455
C20 Na1 C21 27.75(15) 1_455 1_455
C2 Na1 C21 100.94(17) . 1_455
C8 Na1 C21 112.85(17) . 1_455
C7 Na1 C21 99.78(16) . 1_455
C19 Na1 C21 49.10(15) 1_455 1_455
C14 Na1 C1 112.67(16) 1_455 .
C20 Na1 C1 149.74(17) 1_455 .
C2 Na1 C1 28.51(13) . .
C8 Na1 C1 68.78(14) . .
C7 Na1 C1 52.72(12) . .
C19 Na1 C1 147.25(15) 1_455 .
C21 Na1 C1 122.48(17) 1_455 .
C14 Na1 C13 27.73(13) 1_455 1_455
C20 Na1 C13 67.81(15) 1_455 1_455
C2 Na1 C13 141.27(16) . 1_455
C8 Na1 C13 111.80(16) . 1_455
C7 Na1 C13 140.36(16) . 1_455
C19 Na1 C13 51.58(13) 1_455 1_455
C21 Na1 C13 95.38(16) 1_455 1_455
C1 Na1 C13 139.54(16) . 1_455
C14 Na1 C15 27.77(14) 1_455 1_455
C20 Na1 C15 115.66(17) 1_455 1_455
C2 Na1 C15 107.11(17) . 1_455
C8 Na1 C15 89.12(16) . 1_455
C7 Na1 C15 111.86(16) . 1_455
C19 Na1 C15 95.35(15) 1_455 1_455
C21 Na1 C15 143.01(17) 1_455 1_455
C1 Na1 C15 92.62(15) . 1_455
C13 Na1 C15 47.86(14) 1_455 1_455
C14 Na1 C9 107.13(16) 1_455 .
C20 Na1 C9 94.20(15) 1_455 .
C2 Na1 C9 118.95(16) . .
C8 Na1 C9 27.24(13) . .
C7 Na1 C9 48.64(14) . .
C19 Na1 C9 115.68(15) 1_455 .
C21 Na1 C9 95.93(16) 1_455 .
C1 Na1 C9 95.80(14) . .
C13 Na1 C9 93.65(15) 1_455 .
C15 Na1 C9 91.21(16) 1_455 .
C14 Na1 C3 92.47(16) 1_455 .
C20 Na1 C3 115.89(16) 1_455 .
C2 Na1 C3 26.81(14) . .
C8 Na1 C3 116.93(16) . .
C7 Na1 C3 97.03(15) . .
C19 Na1 C3 99.65(15) 1_455 .
C21 Na1 C3 101.92(16) 1_455 .
C1 Na1 C3 48.15(13) . .
C13 Na1 C3 115.37(16) 1_455 .
C15 Na1 C3 92.99(18) 1_455 .
C9 Na1 C3 143.84(15) . .
C19 B1 C7 111.0(4) . .
C19 B1 C1 112.1(4) . .
C7 B1 C1 105.4(3) . .
C19 B1 C13 104.0(3) . .
C7 B1 C13 112.8(4) . .
C1 B1 C13 111.6(4) . .
C6 C1 C2 115.7(4) . .
C6 C1 B1 122.6(4) . .
C2 C1 B1 121.5(4) . .
C6 C1 Na1 99.3(3) . .
C2 C1 Na1 65.6(3) . .
B1 C1 Na1 99.2(3) . .
C3 C2 C1 123.0(4) . .
C3 C2 Na1 91.3(3) . .
C1 C2 Na1 85.9(3) . .
C3 C2 H2 118.5 . .
C1 C2 H2 118.5 . .
Na1 C2 H2 92.9 . .
C2 C3 C4 119.5(4) . .
C2 C3 Na1 61.8(3) . .
C4 C3 Na1 100.2(3) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
Na1 C3 H3 107.0 . .
C5 C4 C3 118.8(4) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
C6 C5 C4 120.8(5) . .
C6 C5 H5 119.6 . .
C4 C5 H5 119.6 . .
C5 C6 C1 122.2(4) . .
C5 C6 H6 118.9 . .
C1 C6 H6 118.9 . .
C12 C7 C8 115.4(4) . .
C12 C7 B1 124.4(4) . .
C8 C7 B1 120.1(4) . .
C12 C7 Na1 93.1(3) . .
C8 C7 Na1 69.3(3) . .
B1 C7 Na1 102.6(2) . .
C9 C8 C7 122.0(4) . .
C9 C8 Na1 89.9(3) . .
C7 C8 Na1 81.9(3) . .
C9 C8 H8 119.0 . .
C7 C8 H8 119.0 . .
Na1 C8 H8 98.5 . .
C10 C9 C8 120.4(5) . .
C10 C9 Na1 95.6(3) . .
C8 C9 Na1 62.9(3) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
Na1 C9 H9 111.1 . .
C11 C10 C9 118.8(4) . .
C11 C10 H10 120.6 . .
C9 C10 H10 120.6 . .
C10 C11 C12 119.7(4) . .
C10 C11 H11 120.1 . .
C12 C11 H11 120.1 . .
C11 C12 C7 123.5(5) . .
C11 C12 H12 118.2 . .
C7 C12 H12 118.2 . .
C18 C13 C14 116.1(4) . .
C18 C13 B1 124.2(4) . .
C14 C13 B1 119.4(4) . .
C18 C13 Na1 100.0(3) . 1_655
C14 C13 Na1 63.2(3) . 1_655
B1 C13 Na1 99.9(3) . 1_655
C13 C14 C15 121.2(5) . .
C13 C14 Na1 89.1(3) . 1_655
C15 C14 Na1 89.2(3) . 1_655
C13 C14 H14 119.4 . .
C15 C14 H14 119.4 . .
Na1 C14 H14 91.8 1_655 .
C16 C15 C14 121.6(5) . .
C16 C15 Na1 102.4(3) . 1_655
C14 C15 Na1 63.1(3) . 1_655
C16 C15 H15 119.2 . .
C14 C15 H15 119.2 . .
Na1 C15 H15 104.2 1_655 .
C15 C16 C17 118.1(5) . .
C15 C16 H16 120.9 . .
C17 C16 H16 120.9 . .
C16 C17 C18 120.5(5) . .
C16 C17 H17 119.7 . .
C18 C17 H17 119.7 . .
C13 C18 C17 122.4(5) . .
C13 C18 H18 118.8 . .
C17 C18 H18 118.8 . .
C20 C19 C24 115.3(4) . .
C20 C19 B1 121.0(4) . .
C24 C19 B1 123.4(4) . .
C20 C19 Na1 67.1(3) . 1_655
C24 C19 Na1 90.8(3) . 1_655
B1 C19 Na1 104.5(3) . 1_655
C21 C20 C19 123.4(4) . .
C21 C20 Na1 86.3(3) . 1_655
C19 C20 Na1 84.5(3) . 1_655
C21 C20 H20 118.3 . .
C19 C20 H20 118.3 . .
Na1 C20 H20 99.8 1_655 .
C20 C21 C22 119.5(5) . .
C20 C21 Na1 66.0(3) . 1_655
C22 C21 Na1 92.5(3) . 1_655
C20 C21 H21 120.3 . .
C22 C21 H21 120.3 . .
Na1 C21 H21 111.1 1_655 .
C23 C22 C21 118.9(5) . .
C23 C22 H22 120.5 . .
C21 C22 H22 120.5 . .
C24 C23 C22 120.5(4) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C23 C24 C19 122.4(5) . .
C23 C24 H24 118.8 . .
C19 C24 H24 118.8 . .
C64 Na2 C52 116(3) 1_455 .
C64 Na2 C70 90(3) 1_455 1_455
C52 Na2 C70 127(3) . 1_455
C64 Na2 C58 114(2) 1_455 .
C52 Na2 C58 90.9(10) . .
C70 Na2 C58 121(3) 1_455 .
C64 Na2 C57 139(2) 1_455 .
C52 Na2 C57 69.1(8) . .
C70 Na2 C57 120(2) 1_455 .
C58 Na2 C57 28.2(3) . .
C64 Na2 C69 68(2) 1_455 1_455
C52 Na2 C69 120.4(11) . 1_455
C70 Na2 C69 28(2) 1_455 1_455
C58 Na2 C69 145.4(11) . 1_455
C57 Na2 C69 148.1(10) . 1_455
C64 Na2 C71 116(2) 1_455 1_455
C52 Na2 C71 102.5(19) . 1_455
C70 Na2 C71 28.0(11) 1_455 1_455
C58 Na2 C71 115(2) . 1_455
C57 Na2 C71 100.9(17) . 1_455
C69 Na2 C71 48.6(13) 1_455 1_455
C64 Na2 C51 112(2) 1_455 .
C52 Na2 C51 27.7(4) . .
C70 Na2 C51 152(3) 1_455 .
C58 Na2 C51 67.0(8) . .
C57 Na2 C51 52.6(6) . .
C69 Na2 C51 146.9(10) 1_455 .
C71 Na2 C51 124.3(16) 1_455 .
C64 Na2 C65 27.5(11) 1_455 1_455
C52 Na2 C65 106.3(19) . 1_455
C70 Na2 C65 114(3) 1_455 1_455
C58 Na2 C65 89.5(15) . 1_455
C57 Na2 C65 112.2(14) . 1_455
C69 Na2 C65 94.8(12) 1_455 1_455
C71 Na2 C65 142.0(18) 1_455 1_455
C51 Na2 C65 91.5(15) . 1_455
C64 Na2 C63 27(2) 1_455 1_455
C52 Na2 C63 141.6(10) . 1_455
C70 Na2 C63 67(2) 1_455 1_455
C58 Na2 C63 112.3(10) . 1_455
C57 Na2 C63 140.2(10) . 1_455
C69 Na2 C63 52.4(6) 1_455 1_455
C71 Na2 C63 95.3(14) 1_455 1_455
C51 Na2 C63 137.9(10) . 1_455
C65 Na2 C63 47.1(10) 1_455 1_455
C64 Na2 C53 92(3) 1_455 .
C52 Na2 C53 27.1(3) . .
C70 Na2 C53 118(3) 1_455 .
C58 Na2 C53 114.0(10) . .
C57 Na2 C53 95.7(9) . .
C69 Na2 C53 100.2(9) 1_455 .
C71 Na2 C53 103(2) 1_455 .
C51 Na2 C53 47.1(5) . .
C65 Na2 C53 92(2) 1_455 .
C63 Na2 C53 115.7(10) 1_455 .
C64 Na2 C59 108(2) 1_455 .
C52 Na2 C59 115.8(11) . .
C70 Na2 C59 96(3) 1_455 .
C58 Na2 C59 26.9(3) . .
C57 Na2 C59 47.4(5) . .
C69 Na2 C59 118.5(10) 1_455 .
C71 Na2 C59 98(2) 1_455 .
C51 Na2 C59 93.7(9) . .
C65 Na2 C59 91.6(19) 1_455 .
C63 Na2 C59 94.7(8) 1_455 .
C53 Na2 C59 140.6(11) . .
C63 B2 C51 110.5(16) . .
C63 B2 C69 104.3(18) . .
C51 B2 C69 111.8(17) . .
C63 B2 C57 114.5(17) . .
C51 B2 C57 103.7(17) . .
C69 B2 C57 112.3(17) . .
C52 C51 C56 120.0 . .
C52 C51 B2 118.5(17) . .
C56 C51 B2 121.4(17) . .
C52 C51 Na2 65.8(11) . .
C56 C51 Na2 99.8(12) . .
B2 C51 Na2 100.3(14) . .
C51 C52 C53 120.0 . .
C51 C52 Na2 86.5(12) . .
C53 C52 Na2 89.6(12) . .
C51 C52 H52 120.0 . .
C53 C52 H52 120.0 . .
Na2 C52 H52 93.9 . .
C52 C53 C54 120.0 . .
C52 C53 Na2 63.3(11) . .
C54 C53 Na2 99.6(11) . .
C52 C53 H53 120.0 . .
C54 C53 H53 120.0 . .
Na2 C53 H53 106.4 . .
C55 C54 C53 120.0 . .
C55 C54 H54 120.0 . .
C53 C54 H54 120.0 . .
C56 C55 C54 120.0 . .
C56 C55 H55 120.0 . .
C54 C55 H55 120.0 . .
C55 C56 C51 120.0 . .
C55 C56 H56 120.0 . .
C51 C56 H56 120.0 . .
C58 C57 C62 120.0 . .
C58 C57 B2 117.7(18) . .
C62 C57 B2 122.3(18) . .
C58 C57 Na2 70.7(11) . .
C62 C57 Na2 94.1(11) . .
B2 C57 Na2 103.3(14) . .
C57 C58 C59 120.0 . .
C57 C58 Na2 81.0(12) . .
C59 C58 Na2 88.8(11) . .
C57 C58 H58 120.0 . .
C59 C58 H58 120.0 . .
Na2 C58 H58 100.2 . .
C58 C59 C60 120.0 . .
C58 C59 Na2 64.3(10) . .
C60 C59 Na2 93.8(10) . .
C58 C59 H59 120.0 . .
C60 C59 H59 120.0 . .
Na2 C59 H59 111.5 . .
C59 C60 C61 120.0 . .
C59 C60 H60 120.0 . .
C61 C60 H60 120.0 . .
C62 C61 C60 120.0 . .
C62 C61 H61 120.0 . .
C60 C61 H61 120.0 . .
C61 C62 C57 120.0 . .
C61 C62 H62 120.0 . .
C57 C62 H62 120.0 . .
C64 C63 C68 120.0 . .
C64 C63 B2 118.9(16) . .
C68 C63 B2 120.8(16) . .
C64 C63 Na2 63.4(11) . 1_655
C68 C63 Na2 101.6(11) . 1_655
B2 C63 Na2 99.6(14) . 1_655
C65 C64 C63 120.0 . .
C65 C64 Na2 89.0(12) . 1_655
C63 C64 Na2 89.1(13) . 1_655
C65 C64 H64 120.0 . .
C63 C64 H64 120.0 . .
Na2 C64 H64 91.9 1_655 .
C64 C65 C66 120.0 . .
C64 C65 Na2 63.5(11) . 1_655
C66 C65 Na2 101.6(11) . 1_655
C64 C65 H65 120.0 . .
C66 C65 H65 120.0 . .
Na2 C65 H65 104.2 1_655 .
C67 C66 C65 120.0 . .
C67 C66 H66 120.0 . .
C65 C66 H66 120.0 . .
C66 C67 C68 120.0 . .
C66 C67 H67 120.0 . .
C68 C67 H67 120.0 . .
C67 C68 C63 120.0 . .
C67 C68 H68 120.0 . .
C63 C68 H68 120.0 . .
C70 C69 C74 120.0 . .
C70 C69 B2 116.0(16) . .
C74 C69 B2 123.8(16) . .
C70 C69 Na2 68.7(12) . 1_655
C74 C69 Na2 91.9(11) . 1_655
B2 C69 Na2 103.6(14) . 1_655
C69 C70 C71 120.0 . .
C69 C70 Na2 83.0(12) . 1_655
C71 C70 Na2 84.5(12) . 1_655
C69 C70 H70 120.0 . .
C71 C70 H70 120.0 . .
Na2 C70 H70 102.6 1_655 .
C72 C71 C70 120.0 . .
C72 C71 Na2 91.9(11) . 1_655
C70 C71 Na2 67.5(11) . 1_655
C72 C71 H71 120.0 . .
C70 C71 H71 120.0 . .
Na2 C71 H71 110.5 1_655 .
C73 C72 C71 120.0 . .
C73 C72 H72 120.0 . .
C71 C72 H72 120.0 . .
C72 C73 C74 120.0 . .
C72 C73 H73 120.0 . .
C74 C73 H73 120.0 . .
C73 C74 C69 120.0 . .
C73 C74 H74 120.0 . .
C69 C74 H74 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 C14 2.710(6) 1_455
Na1 C20 2.720(5) 1_455
Na1 C2 2.722(6) .
Na1 C8 2.738(6) .
Na1 C7 2.898(5) .
Na1 C19 2.938(5) 1_455
Na1 C21 2.971(6) 1_455
Na1 C1 2.982(5) .
Na1 C13 3.035(6) 1_455
Na1 C15 3.039(6) 1_455
Na1 C9 3.076(6) .
Na1 C3 3.086(5) .
B1 C19 1.638(7) .
B1 C7 1.639(7) .
B1 C1 1.644(7) .
B1 C13 1.662(7) .
C1 C6 1.406(6) .
C1 C2 1.427(6) .
C2 C3 1.392(6) .
C2 H2 0.9500 .
C3 C4 1.409(8) .
C3 H3 0.9500 .
C4 C5 1.400(7) .
C4 H4 0.9500 .
C5 C6 1.398(7) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C12 1.404(6) .
C7 C8 1.411(6) .
C8 C9 1.408(6) .
C8 H8 0.9500 .
C9 C10 1.397(8) .
C9 H9 0.9500 .
C10 C11 1.394(7) .
C10 H10 0.9500 .
C11 C12 1.396(6) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C18 1.403(6) .
C13 C14 1.413(7) .
C13 Na1 3.035(6) 1_655
C14 C15 1.416(7) .
C14 Na1 2.710(6) 1_655
C14 H14 0.9500 .
C15 C16 1.386(8) .
C15 Na1 3.039(6) 1_655
C15 H15 0.9500 .
C16 C17 1.390(8) .
C16 H16 0.9500 .
C17 C18 1.417(7) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.402(6) .
C19 C24 1.409(6) .
C19 Na1 2.938(5) 1_655
C20 C21 1.386(7) .
C20 Na1 2.720(5) 1_655
C20 H20 0.9500 .
C21 C22 1.397(7) .
C21 Na1 2.971(6) 1_655
C21 H21 0.9500 .
C22 C23 1.390(7) .
C22 H22 0.9500 .
C23 C24 1.387(7) .
C23 H23 0.9500 .
C24 H24 0.9500 .
Na2 C64 2.70(10) 1_455
Na2 C52 2.72(4) .
Na2 C70 2.73(9) 1_455
Na2 C58 2.77(4) .
Na2 C57 2.90(4) .
Na2 C69 2.91(4) 1_455
Na2 C71 2.94(11) 1_455
Na2 C51 2.98(4) .
Na2 C65 3.01(11) 1_455
Na2 C63 3.01(4) 1_455
Na2 C53 3.05(4) .
Na2 C59 3.08(4) .
B2 C63 1.656(10) .
B2 C51 1.656(10) .
B2 C69 1.657(10) .
B2 C57 1.659(10) .
C51 C52 1.3900 .
C51 C56 1.3900 .
C52 C53 1.3900 .
C52 H52 0.9500 .
C53 C54 1.3900 .
C53 H53 0.9500 .
C54 C55 1.3900 .
C54 H54 0.9500 .
C55 C56 1.3900 .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 C58 1.3900 .
C57 C62 1.3900 .
C58 C59 1.3900 .
C58 H58 0.9500 .
C59 C60 1.3900 .
C59 H59 0.9500 .
C60 C61 1.3900 .
C60 H60 0.9500 .
C61 C62 1.3900 .
C61 H61 0.9500 .
C62 H62 0.9500 .
C63 C64 1.3900 .
C63 C68 1.3900 .
C63 Na2 3.01(4) 1_655
C64 C65 1.3900 .
C64 Na2 2.70(4) 1_655
C64 H64 0.9500 .
C65 C66 1.3900 .
C65 Na2 3.01(4) 1_655
C65 H65 0.9500 .
C66 C67 1.3900 .
C66 H66 0.9500 .
C67 C68 1.3900 .
C67 H67 0.9500 .
C68 H68 0.9500 .
C69 C70 1.3900 .
C69 C74 1.3900 .
C69 Na2 2.91(4) 1_655
C70 C71 1.3900 .
C70 Na2 2.73(4) 1_655
C70 H70 0.9500 .
C71 C72 1.3900 .
C71 Na2 2.94(4) 1_655
C71 H71 0.9500 .
C72 C73 1.3900 .
C72 H72 0.9500 .
C73 C74 1.3900 .
C73 H73 0.9500 .
C74 H74 0.9500 .
