#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:42:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178820 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/74/4107405.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_4107405
loop_
_publ_author_name
'Sergiy V. Rosokha'
'Marshall D. Newton'
'Almaz S. Jalilov'
'Jay K. Kochi'
_publ_section_title
;
 The Spectral Elucidation versus the X-ray Structure of the Critical
 Precursor Complex in Bimolecular Electron Transfers: Application of
 Experimental/Theoretical Solvent Probes to Ion-Radical (Redox) Dyads
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1944
_journal_page_last               1952
_journal_paper_doi               10.1021/ja076591b
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C16 H32 Na O8, C8 Br2 N2 O2'
_chemical_formula_sum            'C24 H32 Br2 N2 Na O10'
_chemical_formula_weight         691.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 106.861(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.429(2)
_cell_length_b                   16.066(3)
_cell_length_c                   16.214(3)
_cell_measurement_reflns_used    623
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.41
_cell_measurement_theta_min      2.75
_cell_volume                     2849.2(9)
_computing_cell_refinement       'SAINT V6.28 (BrukerAXS, 1997-2001)'
_computing_data_collection       'SMART V5.630 (BrukerAXS, 1997-2001)'
_computing_data_reduction        'SAINT & SADABS V2.06 (Sheldrick, 2000)'
_computing_molecular_graphics    'XP V5.06 (BrukerAXS, 1997-99)'
_computing_publication_material  'SHELXL-93, XCIF V5.05 (BrukerAXS, 1997-99)'
_computing_structure_refinement  'SHELXTL v. 6.14 (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL v. 6.14 (Sheldrick, 2001)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_method       'omega-scan, full sphere'
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13828
_diffrn_reflns_theta_full        29.80
_diffrn_reflns_theta_max         30.48
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.917
_exptl_absorpt_correction_T_max  0.6688
_exptl_absorpt_correction_T_min  0.5931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       block
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0551
_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)+(0.0853P)²+1.9178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1730
_reflns_number_gt                2459
_reflns_number_total             4190
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja076591b-file004.cif
_cod_data_source_block           alm06
_cod_original_cell_volume        2849.3(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4107405
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'
'-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_assembly
_atom_site_disorder_group
Br1 Br 0.90087(11) 0.17218(8) 0.56549(7) 0.0520(3) Uani 0.50 1 d P A 1
Br2 Br 0.88991(11) -0.03784(7) 0.56016(7) 0.0574(3) Uani 0.50 1 d P B 1
N1 N 0.8756(9) -0.0748(5) 0.5464(6) 0.069(2) Uani 0.50 1 d P B 2
N2 N 0.8826(16) 0.1872(9) 0.5388(7) 0.091(5) Uani 0.50 1 d P A 2
C5 C 0.9128(7) -0.0322(5) 0.6021(6) 0.0502(18) Uani 0.50 1 d P B 2
C6 C 0.9102(9) 0.1475(6) 0.5985(6) 0.053(2) Uani 0.50 1 d P A 2
O1 O 1.0000 -0.10587(19) 0.7500 0.0658(9) Uani 1 2 d S . .
O2 O 1.0000 0.23044(18) 0.7500 0.0611(9) Uani 1 2 d S B .
C1 C 1.0000 -0.0290(2) 0.7500 0.0427(9) Uani 1 2 d S . .
C2 C 0.9560(2) 0.02019(17) 0.67093(17) 0.0389(6) Uani 1 1 d . . .
C3 C 0.9568(2) 0.10474(16) 0.67093(16) 0.0355(6) Uani 1 1 d . A .
C4 C 1.0000 0.1540(2) 0.7500 0.0383(8) Uani 1 2 d S . .
Na1 Na 0.5000 0.06285(8) 0.7500 0.0284(3) Uani 1 2 d S . .
O3 O 0.6069(3) -0.0273(2) 0.6742(2) 0.0320(7) Uani 0.50 1 d P C 1
O4 O 0.3559(3) -0.0274(2) 0.6479(2) 0.0314(7) Uani 0.50 1 d P C 1
C7 C 0.7061(10) -0.0704(8) 0.7325(6) 0.093(4) Uani 0.50 1 d P . 1
H7A H 0.7821 -0.0568 0.7177 0.112 Uiso 0.50 1 calc PR . 1
H7B H 0.6920 -0.1309 0.7238 0.112 Uiso 0.50 1 calc PR . 1
C8 C 0.5340(12) -0.0853(7) 0.6162(8) 0.074(3) Uani 0.50 1 d P C 1
H8A H 0.5652 -0.0897 0.5654 0.089 Uiso 0.50 1 calc PR C 1
H8B H 0.5440 -0.1405 0.6445 0.089 Uiso 0.50 1 calc PR C 1
C9 C 0.4096(10) -0.0667(7) 0.5875(6) 0.079(3) Uani 0.50 1 d P C 1
H9A H 0.3647 -0.1191 0.5678 0.095 Uiso 0.50 1 calc PR C 1
H9B H 0.3956 -0.0299 0.5366 0.095 Uiso 0.50 1 calc PR C 1
C10 C 0.2724(11) -0.0491(5) 0.6640(7) 0.064(3) Uani 0.50 1 d P . 1
H10A H 0.2412 -0.0998 0.6299 0.076 Uiso 0.50 1 calc PR . 1
H10B H 0.2086 -0.0057 0.6463 0.076 Uiso 0.50 1 calc PR . 1
O5 O 0.4482(7) -0.0280(4) 0.6220(4) 0.0784(17) Uani 0.50 1 d P C 2
O6 O 0.3214(6) -0.0284(4) 0.7504(4) 0.0753(16) Uani 0.50 1 d P . 2
C11 C 0.6463(9) -0.0907(5) 0.6901(6) 0.061(2) Uani 0.50 1 d P . 2
H11A H 0.6064 -0.1368 0.7122 0.074 Uiso 0.50 1 calc PR . 2
H11B H 0.7192 -0.1128 0.6762 0.074 Uiso 0.50 1 calc PR . 2
C12 C 0.5556(13) -0.0508(5) 0.6087(8) 0.061(3) Uani 0.50 1 d P C 2
H12A H 0.5944 -0.0012 0.5916 0.074 Uiso 0.50 1 calc PR C 2
H12B H 0.5389 -0.0911 0.5606 0.074 Uiso 0.50 1 calc PR C 2
C13 C 0.3667(9) -0.0907(5) 0.6238(5) 0.068(2) Uani 0.50 1 d P C 2
H13A H 0.4134 -0.1433 0.6368 0.082 Uiso 0.50 1 calc PR C 2
H13B H 0.3097 -0.0961 0.5651 0.082 Uiso 0.50 1 calc PR C 2
C14 C 0.2932(11) -0.0837(7) 0.6839(8) 0.079(3) Uani 0.50 1 d P . 2
H14A H 0.2085 -0.0714 0.6490 0.094 Uiso 0.50 1 calc PR . 2
H14B H 0.2917 -0.1395 0.7093 0.094 Uiso 0.50 1 calc PR . 2
O7 O 0.3171(8) 0.1503(5) 0.7326(5) 0.0435(16) Uani 0.50 1 d P . 1
O8 O 0.4689(7) 0.1518(7) 0.6250(6) 0.0432(18) Uani 0.50 1 d P C 1
C15 C 0.2782(6) 0.1780(5) 0.6421(5) 0.0531(19) Uani 0.50 1 d P C 1
H15A H 0.2135 0.2207 0.6347 0.064 Uiso 0.50 1 calc PR C 1
H15B H 0.2430 0.1301 0.6046 0.064 Uiso 0.50 1 calc PR C 1
C16 C 0.3855(13) 0.2146(7) 0.6139(5) 0.064(3) Uani 0.50 1 d P C 1
H16A H 0.3577 0.2322 0.5528 0.076 Uiso 0.50 1 calc PR C 1
H16B H 0.4212 0.2633 0.6499 0.076 Uiso 0.50 1 calc PR C 1
C17 C 0.5891(12) 0.1779(5) 0.6204(5) 0.060(3) Uani 0.50 1 d P C 1
H17A H 0.5799 0.2190 0.5735 0.072 Uiso 0.50 1 calc PR C 1
H17B H 0.6343 0.1292 0.6078 0.072 Uiso 0.50 1 calc PR C 1
C18 C 0.6623(9) 0.2179(6) 0.7091(8) 0.055(3) Uani 0.50 1 d P . 1
H18A H 0.7406 0.2419 0.7057 0.066 Uiso 0.50 1 calc PR . 1
H18B H 0.6138 0.2621 0.7264 0.066 Uiso 0.50 1 calc PR . 1
O9 O 0.3273(9) 0.1573(6) 0.6984(5) 0.052(2) Uani 0.50 1 d P C 2
O10 O 0.5221(9) 0.1559(7) 0.6287(7) 0.054(2) Uani 0.50 1 d P C 2
C19 C 0.2899(11) 0.1866(8) 0.7701(9) 0.075(3) Uani 0.50 1 d P . 2
H19A H 0.2296 0.2318 0.7498 0.090 Uiso 0.50 1 calc PR . 2
H19B H 0.2477 0.1406 0.7905 0.090 Uiso 0.50 1 calc PR . 2
C20 C 0.3395(13) 0.2204(8) 0.6376(7) 0.078(4) Uani 0.50 1 d P C 2
H20A H 0.2573 0.2376 0.6018 0.093 Uiso 0.50 1 calc PR C 2
H20B H 0.3809 0.2699 0.6694 0.093 Uiso 0.50 1 calc PR C 2
C21 C 0.4085(9) 0.1894(6) 0.5833(6) 0.065(2) Uani 0.50 1 d P C 2
H21A H 0.3601 0.1459 0.5451 0.079 Uiso 0.50 1 calc PR C 2
H21B H 0.4218 0.2354 0.5464 0.079 Uiso 0.50 1 calc PR C 2
C22 C 0.6144(11) 0.2169(8) 0.6586(10) 0.085(4) Uani 0.50 1 d P . 2
H22A H 0.5782 0.2674 0.6762 0.102 Uiso 0.50 1 calc PR . 2
H22B H 0.6487 0.2324 0.6112 0.102 Uiso 0.50 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 0.0016 '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'
N N 0.0061 0.0033 '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'
Br Br -0.2901 2.4595 '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
N1 C5 C2 178.6(10) . .
N2 C6 C3 172.7(15) . .
O1 C1 C2 122.65(16) . 2_756
O1 C1 C2 122.64(16) . .
C2 C1 C2 114.7(3) 2_756 .
C3 C2 C5 127.9(4) . .
C3 C2 C1 122.6(2) . .
C5 C2 C1 109.4(4) . .
C3 C2 Br2 118.31(19) . .
C5 C2 Br2 9.7(3) . .
C1 C2 Br2 119.1(2) . .
C6 C3 C2 121.0(4) . .
C6 C3 C4 116.1(4) . .
C2 C3 C4 122.7(2) . .
C6 C3 Br1 4.6(4) . .
C2 C3 Br1 123.38(19) . .
C4 C3 Br1 113.9(2) . .
O2 C4 C3 122.69(16) . 2_756
O2 C4 C3 122.69(16) . .
C3 C4 C3 114.6(3) 2_756 .
O8 Na1 O8 107.6(5) . 2_656
O8 Na1 O9 55.8(3) . .
O8 Na1 O9 80.1(3) 2_656 .
O8 Na1 O9 80.1(3) . 2_656
O8 Na1 O9 55.8(3) 2_656 2_656
O9 Na1 O9 103.0(4) . 2_656
O8 Na1 O3 142.9(2) . 2_656
O8 Na1 O3 84.4(3) 2_656 2_656
O9 Na1 O3 93.9(2) . 2_656
O9 Na1 O3 132.0(2) 2_656 2_656
O8 Na1 O3 84.4(3) . .
O8 Na1 O3 142.9(2) 2_656 .
O9 Na1 O3 132.0(2) . .
O9 Na1 O3 93.9(2) 2_656 .
O3 Na1 O3 107.30(17) 2_656 .
O8 Na1 O4 82.9(2) . .
O8 Na1 O4 145.5(2) 2_656 .
O9 Na1 O4 79.5(2) . .
O9 Na1 O4 157.1(2) 2_656 .
O3 Na1 O4 69.64(13) 2_656 .
O3 Na1 O4 69.18(13) . .
O8 Na1 O4 145.5(2) . 2_656
O8 Na1 O4 82.9(2) 2_656 2_656
O9 Na1 O4 157.1(2) . 2_656
O9 Na1 O4 79.5(2) 2_656 2_656
O3 Na1 O4 69.18(13) 2_656 2_656
O3 Na1 O4 69.64(13) . 2_656
O4 Na1 O4 107.21(17) . 2_656
O8 Na1 O5 72.8(3) . .
O8 Na1 O5 174.7(3) 2_656 .
O9 Na1 O5 96.1(3) . .
O9 Na1 O5 129.1(3) 2_656 .
O3 Na1 O5 92.25(18) 2_656 .
O3 Na1 O5 42.16(19) . .
O4 Na1 O5 29.33(18) . .
O4 Na1 O5 99.74(16) 2_656 .
O8 Na1 O5 174.7(3) . 2_656
O8 Na1 O5 72.8(3) 2_656 2_656
O9 Na1 O5 129.1(3) . 2_656
O9 Na1 O5 96.1(3) 2_656 2_656
O3 Na1 O5 42.16(19) 2_656 2_656
O3 Na1 O5 92.25(17) . 2_656
O4 Na1 O5 99.74(16) . 2_656
O4 Na1 O5 29.32(18) 2_656 2_656
O5 Na1 O5 107.4(2) . 2_656
O8 Na1 O7 69.7(3) . .
O8 Na1 O7 70.9(3) 2_656 .
O9 Na1 O7 14.23(17) . .
O9 Na1 O7 105.06(15) 2_656 .
O3 Na1 O7 82.2(2) 2_656 .
O3 Na1 O7 144.2(2) . .
O4 Na1 O7 83.0(2) . .
O4 Na1 O7 142.9(2) 2_656 .
O5 Na1 O7 104.6(3) . .
O5 Na1 O7 115.0(2) 2_656 .
O8 Na1 O7 70.9(3) . 2_656
O8 Na1 O7 69.7(3) 2_656 2_656
O9 Na1 O7 105.06(15) . 2_656
O9 Na1 O7 14.23(17) 2_656 2_656
O3 Na1 O7 144.2(2) 2_656 2_656
O3 Na1 O7 82.2(2) . 2_656
O4 Na1 O7 142.9(2) . 2_656
O4 Na1 O7 83.0(2) 2_656 2_656
O5 Na1 O7 115.0(2) . 2_656
O5 Na1 O7 104.6(3) 2_656 2_656
O7 Na1 O7 110.5(4) . 2_656
C8 O3 C7 108.9(8) . .
C8 O3 Na1 116.2(6) . .
C7 O3 Na1 111.8(4) . .
C10 O4 C9 125.7(7) . .
C10 O4 Na1 118.7(6) . .
C9 O4 Na1 112.5(5) . .
O3 C7 C10 115.3(7) . 2_656
O3 C7 H7A 108.5 . .
C10 C7 H7A 108.5 2_656 .
O3 C7 H7B 108.5 . .
C10 C7 H7B 108.5 2_656 .
H7A C7 H7B 107.5 . .
C9 C8 O3 115.3(8) . .
C9 C8 H8A 108.4 . .
O3 C8 H8A 108.4 . .
C9 C8 H8B 108.4 . .
O3 C8 H8B 108.4 . .
H8A C8 H8B 107.5 . .
C8 C9 O4 117.5(7) . .
C8 C9 H9A 107.9 . .
O4 C9 H9A 107.9 . .
C8 C9 H9B 107.9 . .
O4 C9 H9B 107.9 . .
H9A C9 H9B 107.2 . .
O4 C10 C7 114.6(8) . 2_656
O4 C10 H10A 108.6 . .
C7 C10 H10A 108.6 2_656 .
O4 C10 H10B 108.6 . .
C7 C10 H10B 108.6 2_656 .
H10A C10 H10B 107.6 . .
C12 O5 C13 117.0(7) . .
C12 O5 Na1 106.6(7) . .
C13 O5 Na1 114.5(6) . .
C14 O6 C11 91.9(8) . 2_656
C14 O6 Na1 112.6(6) . .
C11 O6 Na1 112.1(5) 2_656 .
O6 C11 C12 105.8(7) 2_656 .
O6 C11 C14 44.0(5) 2_656 2_656
C12 C11 C14 143.5(7) . 2_656
O6 C11 H11A 110.6 2_656 .
C12 C11 H11A 110.6 . .
C14 C11 H11A 74.1 2_656 .
O6 C11 H11B 110.6 2_656 .
C12 C11 H11B 110.6 . .
C14 C11 H11B 101.1 2_656 .
H11A C11 H11B 108.7 . .
O5 C12 C11 112.7(8) . .
O5 C12 H12A 109.0 . .
C11 C12 H12A 109.0 . .
O5 C12 H12B 109.0 . .
C11 C12 H12B 109.0 . .
H12A C12 H12B 107.8 . .
O5 C13 C14 118.7(8) . .
O5 C13 H13A 107.6 . .
C14 C13 H13A 107.6 . .
O5 C13 H13B 107.6 . .
C14 C13 H13B 107.6 . .
H13A C13 H13B 107.1 . .
O6 C14 C13 121.9(8) . .
O6 C14 C11 44.1(5) . 2_656
C13 C14 C11 126.3(9) . 2_656
O6 C14 H14A 106.9 . .
C13 C14 H14A 106.9 . .
C11 C14 H14A 126.7 2_656 .
O6 C14 H14B 106.9 . .
C13 C14 H14B 106.9 . .
C11 C14 H14B 63.7 2_656 .
H14A C14 H14B 106.7 . .
C18 O7 C15 112.3(8) 2_656 .
C18 O7 Na1 113.0(7) 2_656 .
C15 O7 Na1 106.7(5) . .
C16 O8 C17 114.4(10) . .
C16 O8 Na1 118.4(7) . .
C17 O8 Na1 107.5(6) . .
O7 C15 C16 111.9(6) . .
O7 C15 H15A 109.2 . .
C16 C15 H15A 109.2 . .
O7 C15 H15B 109.2 . .
C16 C15 H15B 109.2 . .
H15A C15 H15B 107.9 . .
O8 C16 C15 105.2(8) . .
O8 C16 H16A 110.7 . .
C15 C16 H16A 110.7 . .
O8 C16 H16B 110.7 . .
C15 C16 H16B 110.7 . .
H16A C16 H16B 108.8 . .
O8 C17 C18 109.2(8) . .
O8 C17 H17A 109.8 . .
C18 C17 H17A 109.8 . .
O8 C17 H17B 109.8 . .
C18 C17 H17B 109.8 . .
H17A C17 H17B 108.3 . .
O7 C18 C17 103.8(7) 2_656 .
O7 C18 H18A 111.0 2_656 .
C17 C18 H18A 111.0 . .
O7 C18 H18B 111.0 2_656 .
C17 C18 H18B 111.0 . .
H18A C18 H18B 109.0 . .
C19 O9 C20 115.6(9) . .
C19 O9 Na1 109.3(6) . .
C20 O9 Na1 116.2(7) . .
C21 O10 C22 113.5(10) . .
C21 O10 Na1 110.3(6) . .
C22 O10 Na1 111.9(8) . .
C22 C19 O9 115.6(10) 2_656 .
C22 C19 H19A 108.4 2_656 .
O9 C19 H19A 108.4 . .
C22 C19 H19B 108.4 2_656 .
O9 C19 H19B 108.4 . .
H19A C19 H19B 107.5 . .
C21 C20 O9 110.7(10) . .
C21 C20 H20A 109.5 . .
O9 C20 H20A 109.5 . .
C21 C20 H20B 109.5 . .
O9 C20 H20B 109.5 . .
H20A C20 H20B 108.1 . .
O10 C21 C20 113.7(9) . .
O10 C21 H21A 108.8 . .
C20 C21 H21A 108.8 . .
O10 C21 H21B 108.8 . .
C20 C21 H21B 108.8 . .
H21A C21 H21B 107.7 . .
O10 C22 C19 111.2(10) . 2_656
O10 C22 H22A 109.4 . .
C19 C22 H22A 109.4 2_656 .
O10 C22 H22B 109.4 . .
C19 C22 H22B 109.4 2_656 .
H22A C22 H22B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C3 1.968(3) .
Br2 C2 1.969(3) .
N1 C5 1.115(12) .
N2 C6 1.126(12) .
C5 C2 1.370(10) .
C6 C3 1.331(10) .
O1 C1 1.235(5) .
O2 C4 1.228(4) .
C1 C2 1.465(3) 2_756
C1 C2 1.465(3) .
C2 C3 1.358(4) .
C3 C4 1.465(3) .
C4 C3 1.465(3) 2_756
Na1 O8 2.420(10) .
Na1 O8 2.420(10) 2_656
Na1 O9 2.437(10) .
Na1 O9 2.437(10) 2_656
Na1 O3 2.444(3) 2_656
Na1 O3 2.444(3) .
Na1 O4 2.445(3) .
Na1 O4 2.445(3) 2_656
Na1 O5 2.464(6) .
Na1 O5 2.464(6) 2_656
Na1 O7 2.466(9) .
Na1 O7 2.466(9) 2_656
O3 C8 1.411(11) .
O3 C7 1.427(9) .
O4 C10 1.116(13) .
O4 C9 1.442(9) .
C7 C10 1.658(15) 2_656
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.395(17) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C7 1.658(15) 2_656
C10 H10A 0.9900 .
C10 H10B 0.9900 .
O5 C12 1.357(14) .
O5 C13 1.378(10) .
O6 C14 1.362(13) .
O6 C11 1.365(10) 2_656
C11 O6 1.365(10) 2_656
C11 C12 1.560(17) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.463(16) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
O7 C18 1.414(12) 2_656
O7 C15 1.472(9) .
O8 C16 1.364(14) .
O8 C17 1.460(12) .
C15 C16 1.545(16) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.575(14) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 O7 1.414(12) 2_656
C18 H18A 0.9900 .
C18 H18B 0.9900 .
O9 C19 1.429(12) .
O9 C20 1.449(15) .
O10 C21 1.402(13) .
O10 C22 1.418(15) .
C19 C22 1.427(16) 2_656
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.431(14) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C19 1.427(16) 2_656
C22 H22A 0.9900 .
C22 H22B 0.9900 .
