#------------------------------------------------------------------------------
#$Date: 2019-11-17 07:21:15 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228636 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/89/1548904.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_1548904
loop_
_publ_author_name
'Zhang, Li'
'Jiao, Lei'
_publ_section_title
;
 Super electron donors derived from diboron.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              2711
_journal_page_last               2722
_journal_paper_doi               10.1039/c8sc00008e
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         '0.5(C46 H48 B4 N2 Na2 O8), C4 O'
_chemical_formula_sum            'C27 H32 B2 N Na O5'
_chemical_formula_weight         495.14
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc1pzhnt
_audit_creation_date             2017-07-10
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-10-06 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.245(2)
_cell_length_b                   17.905(2)
_cell_length_c                   11.3809(9)
_cell_measurement_reflns_used    1711
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      60.3680
_cell_measurement_theta_min      3.9660
_cell_volume                     2902.8(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -10.00   1.00    7.50    --  -40.01 -57.00  90.00  102
  2  ω      1.00  48.00   1.00    7.50    --   40.01 -99.00  30.00   47
  3  ω     44.00  71.00   1.00    7.50    --   40.01 -99.00 -90.00   27
  4  ω      9.00  38.00   1.00   30.00    --   89.16 -95.00  60.00   29
  5  ω     65.00  90.00   1.00   30.00    --   89.16  45.00 -60.00   25
  6  ω    101.00 154.00   1.00   30.00    --   89.16  45.00 -60.00   53
  7  ω    100.00 158.00   1.00   30.00    --   89.16 125.00-120.00   58
  8  ω     67.00 119.00   1.00   30.00    --   89.16-125.00-150.00   52
  9  ω     66.00 156.00   1.00   30.00    --   89.16  45.00   0.00   90
 10  ω     10.00 119.00   1.00   30.00    --   89.16 -77.00-150.00  109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0763500000
_diffrn_orient_matrix_UB_12      -0.0608844000
_diffrn_orient_matrix_UB_13      -0.0055280000
_diffrn_orient_matrix_UB_21      -0.0765544000
_diffrn_orient_matrix_UB_22      0.0605119000
_diffrn_orient_matrix_UB_23      0.0052128000
_diffrn_orient_matrix_UB_31      -0.0000009000
_diffrn_orient_matrix_UB_32      0.0045691000
_diffrn_orient_matrix_UB_33      -0.1353114000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8843
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        61.167
_diffrn_reflns_theta_max         61.167
_diffrn_reflns_theta_min         3.965
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_description       plate
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0895
_refine_ls_shift/su_max          0.157
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1622P)²+1.1767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2458
_refine_ls_wR_factor_ref         0.2854
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1464
_reflns_number_total             2355
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc00008e2.cif
_cod_data_source_block           global
_cod_depositor_comments
'Adding full bibliography for 1548904--1548905.cif.'
_cod_original_cell_volume        2902.9(6)
_cod_database_code               1548904
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C11 H10 N O'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.662
_oxdiff_exptl_absorpt_empirical_full_min 0.610
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na01 Na 0.64497(16) 0.7500 0.5000 0.0723(7) Uani 1 2 d S T P . .
O02 O 0.5627(2) 0.80498(14) 0.3533(2) 0.0686(8) Uani 1 1 d . . . . .
O003 O 0.7059(2) 0.67408(17) 0.3503(2) 0.0784(9) Uani 1 1 d . . . . .
N004 N 0.4670(3) 0.7091(3) 0.2500 0.0696(13) Uani 1 2 d S T P . .
C005 C 0.2125(5) 0.5786(4) 0.2500 0.0797(17) Uani 1 2 d S T P . .
C006 C 0.2986(5) 0.6206(4) 0.2500 0.0778(17) Uani 1 2 d S T P . .
C007 C 0.4251(4) 0.6846(3) 0.1484(4) 0.0856(14) Uani 1 1 d . . . . .
H007 H 0.4529 0.6972 0.0771 0.103 Uiso 1 1 calc R . . . .
C008 C 0.3458(4) 0.6432(3) 0.1462(4) 0.0875(14) Uani 1 1 d . . . . .
H008 H 0.3212 0.6291 0.0738 0.105 Uiso 1 1 calc R . . . .
C009 C 0.7872(4) 0.6297(3) 0.3170(4) 0.0963(16) Uani 1 1 d . . . . .
B00A B 0.5611(5) 0.7548(4) 0.2500 0.0680(17) Uani 1 2 d S T P . .
B00C B 0.6577(5) 0.6972(4) 0.2500 0.0683(17) Uani 1 2 d S T P . .
C00D C 0.1669(4) 0.5550(3) 0.1464(5) 0.1006(16) Uani 1 1 d . . . . .
H00D H 0.1917 0.5696 0.0744 0.121 Uiso 1 1 calc R . . . .
C00E C 0.0479(6) 0.4892(5) 0.2500 0.117(3) Uani 1 2 d S T P . .
H00E H -0.0056 0.4594 0.2500 0.140 Uiso 1 2 calc RS T P . .
C00F C 0.0882(4) 0.5116(4) 0.1467(6) 0.115(2) Uani 1 1 d . . . . .
H00F H 0.0615 0.4971 0.0757 0.138 Uiso 1 1 calc R . . . .
C00I C 0.8071(15) 0.5682(11) 0.3830(11) 0.138(7) Uani 0.5 1 d . . . A 1
H00A H 0.7620 0.5298 0.3667 0.208 Uiso 0.5 1 calc GR . . A 1
H00B H 0.8046 0.5811 0.4648 0.208 Uiso 0.5 1 calc GR . . A 1
H00C H 0.8689 0.5505 0.3639 0.208 Uiso 0.5 1 calc GR . . A 1
C00J C 0.6907(7) 0.8879(6) 0.3002(7) 0.090(3) Uani 0.5 1 d . . . B 1
H00J H 0.7385 0.8909 0.3556 0.108 Uiso 0.5 1 calc R . . B 1
C00K C 0.4352(8) 0.8888(7) 0.3223(10) 0.111(4) Uani 0.5 1 d . . . B 2
H00G H 0.4039 0.8461 0.3572 0.133 Uiso 0.5 1 calc R . . B 2
H00H H 0.4140 0.9353 0.3572 0.133 Uiso 0.5 1 calc R . . B 2
C00L C 0.8648(9) 0.6967(10) 0.3372(13) 0.129(5) Uani 0.5 1 d . . . A 1
C00M C 1.0946(12) 0.7743(9) 0.327(2) 0.359(19) Uani 1 1 d . . . . .
O00N O 1.1752(14) 0.8664(11) 0.2500 0.403(16) Uani 1 2 d S T P . .
C00O C 1.145(2) 0.8182(12) 0.3491(19) 0.372(15) Uani 1 1 d . . . . .
C1 C 0.5608(6) 0.8798(3) 0.3134(4) 0.124(3) Uani 1 1 d . . . . .
C3 C 0.5366(15) 0.9326(13) 0.3855(16) 0.097(6) Uani 0.5 1 d . . . B 1
C10 C 0.5833(13) 0.9385(12) 0.4068(17) 0.089(5) Uani 0.5 1 d . . . B 2
H10A H 0.6486 0.9356 0.4270 0.134 Uiso 0.5 1 calc GR . . B 2
H10B H 0.5459 0.9294 0.4755 0.134 Uiso 0.5 1 calc GR . . B 2
H10C H 0.5695 0.9873 0.3765 0.134 Uiso 0.5 1 calc GR . . B 2
C0AA C 0.8672(8) 0.6367(9) 0.3996(10) 0.098(3) Uani 0.5 1 d . . . A 2
H0AA H 0.9213 0.6123 0.3669 0.147 Uiso 0.5 1 calc GR . . A 2
H0AB H 0.8512 0.6137 0.4731 0.147 Uiso 0.5 1 calc GR . . A 2
H0AC H 0.8810 0.6886 0.4122 0.147 Uiso 0.5 1 calc GR . . A 2
C2 C 0.7385(12) 0.5456(6) 0.3487(13) 0.111(4) Uani 0.5 1 d . . . A 2
H2A H 0.6838 0.5382 0.3009 0.167 Uiso 0.5 1 calc GR . . A 2
H2B H 0.7210 0.5443 0.4301 0.167 Uiso 0.5 1 calc GR . . A 2
H2C H 0.7832 0.5067 0.3330 0.167 Uiso 0.5 1 calc GR . . A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O02 Na01 O02 117.69(17) 4_566 .
O02 Na01 O003 118.35(10) . 4_566
O02 Na01 O003 84.72(9) 4_566 4_566
O02 Na01 O003 84.72(9) . .
O02 Na01 O003 118.35(10) 4_566 .
O02 Na01 B00A 119.42(17) 4_566 .
O02 Na01 B00A 26.91(14) 4_566 7_576
O02 Na01 B00A 119.42(17) . 7_576
O02 Na01 B00A 26.91(14) . .
O02 Na01 B00C 126.35(15) 4_566 .
O02 Na01 B00C 57.97(14) . .
O02 Na01 B00C 126.35(15) . 7_576
O02 Na01 B00C 57.97(14) 4_566 7_576
O003 Na01 O003 136.56(18) . 4_566
O003 Na01 B00A 142.79(14) . 7_576
O003 Na01 B00A 59.34(14) . .
O003 Na01 B00A 59.34(14) 4_566 7_576
O003 Na01 B00A 142.79(14) 4_566 .
O003 Na01 B00C 147.99(17) . 7_576
O003 Na01 B00C 147.99(17) 4_566 .
O003 Na01 B00C 26.81(15) 4_566 7_576
O003 Na01 B00C 26.81(15) . .
B00A Na01 B00A 134.5(3) . 7_576
B00C Na01 B00A 32.75(19) 7_576 7_576
B00C Na01 B00A 152.58(19) 7_576 .
B00C Na01 B00A 152.58(19) . 7_576
B00C Na01 B00A 32.75(19) . .
B00C Na01 B00C 173.1(3) 7_576 .
B00A O02 Na01 109.3(3) . .
C1 O02 Na01 131.2(3) . .
C1 O02 B00A 108.6(3) . .
C009 O003 Na01 143.2(3) . .
B00C O003 Na01 103.9(3) . .
B00C O003 C009 110.0(4) . .
C007 N004 C007 114.7(5) . 6_556
C007 N004 B00A 122.5(3) . .
C007 N004 B00A 122.5(3) 6_556 .
C00D C005 C006 123.3(3) 6_556 .
C00D C005 C006 123.3(3) . .
C00D C005 C00D 113.4(7) 6_556 .
C008 C006 C005 123.5(3) 6_556 .
C008 C006 C005 123.5(3) . .
C008 C006 C008 112.9(6) . 6_556
N004 C007 H007 118.2 . .
C008 C007 N004 123.7(4) . .
C008 C007 H007 118.2 . .
C006 C008 H008 118.8 . .
C007 C008 C006 122.4(4) . .
C007 C008 H008 118.8 . .
O003 C009 C009 105.1(2) . 6_556
O003 C009 C00L 95.8(6) . .
O003 C009 C0AA 113.7(6) . .
O003 C009 C2 96.0(6) . .
C009 C009 C00L 98.0(6) 6_556 .
C009 C009 C2 102.3(5) 6_556 .
C00I C009 O003 117.6(7) . .
C00I C009 C009 123.4(7) . 6_556
C00I C009 C00L 111.8(12) . .
C0AA C009 C009 129.3(6) . 6_556
C0AA C009 C2 104.7(9) . .
Na01 B00A Na01 134.3(3) 6_556 .
O02 B00A Na01 138.0(4) 6_556 .
O02 B00A Na01 138.0(4) . 6_556
O02 B00A Na01 43.83(16) . .
O02 B00A Na01 43.82(16) 6_556 6_556
O02 B00A O02 105.2(5) 6_556 .
O02 B00A N004 109.2(4) . .
O02 B00A N004 109.2(4) 6_556 .
O02 B00A B00C 110.6(4) . .
O02 B00A B00C 110.6(4) 6_556 .
N004 B00A Na01 108.41(15) . 6_556
N004 B00A Na01 108.41(15) . .
N004 B00A B00C 111.7(5) . .
B00C B00A Na01 70.95(15) . 6_556
B00C B00A Na01 70.95(15) . .
Na01 B00C Na01 142.6(2) . 6_556
O003 B00C Na01 49.33(16) . .
O003 B00C Na01 153.9(4) . 6_556
O003 B00C Na01 153.9(4) 6_556 .
O003 B00C Na01 49.33(16) 6_556 6_556
O003 B00C O003 109.7(5) 6_556 .
O003 B00C B00A 124.9(3) . .
O003 B00C B00A 124.9(3) 6_556 .
B00A B00C Na01 76.30(15) . .
B00A B00C Na01 76.30(15) . 6_556
C005 C00D H00D 118.4 . .
C00F C00D C005 123.2(6) . .
C00F C00D H00D 118.4 . .
C00F C00E H00E 120.8 6_556 .
C00F C00E H00E 120.8 . .
C00F C00E C00F 118.4(9) . 6_556
C00D C00F C00E 121.0(7) . .
C00D C00F H00F 119.5 . .
C00E C00F H00F 119.5 . .
C009 C00I H00A 109.5 . .
C009 C00I H00B 109.5 . .
C009 C00I H00C 109.5 . .
H00A C00I H00B 109.5 . .
H00A C00I H00C 109.5 . .
H00B C00I H00C 109.5 . .
C00J C00J H00J 132.7 6_556 .
C00J C00J C1 94.6(3) 6_556 .
C1 C00J H00J 132.7 . .
C00K C00K H00G 114.2 6_556 .
C00K C00K H00H 114.2 6_556 .
C00K C00K C1 86.8(4) 6_556 .
H00G C00K H00H 111.3 . .
C1 C00K H00G 114.2 . .
C1 C00K H00H 114.2 . .
C009 C00L C00L 82.0(6) . 6_556
C00O C00M C00M 103(2) . 6_556
C00O O00N C00O 98.8(19) . 6_556
C00M C00O O00N 116(2) . .
O02 C1 C00J 94.6(5) . .
O02 C1 C00K 94.9(6) . .
O02 C1 C1 108.7(2) . 6_556
O02 C1 C10 115.1(9) . .
C1 C1 C00J 85.4(3) 6_556 .
C1 C1 C00K 93.2(4) 6_556 .
C1 C1 C10 134.1(9) 6_556 .
C3 C1 O02 119.4(10) . .
C3 C1 C00J 105.0(10) . .
C3 C1 C1 129.2(9) . 6_556
C10 C1 C00K 96.2(9) . .
C1 C10 H10A 109.5 . .
C1 C10 H10B 109.5 . .
C1 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C009 C0AA H0AA 109.5 . .
C009 C0AA H0AB 109.5 . .
C009 C0AA H0AC 109.5 . .
H0AA C0AA H0AB 109.5 . .
H0AA C0AA H0AC 109.5 . .
H0AB C0AA H0AC 109.5 . .
C009 C2 H2A 109.5 . .
C009 C2 H2B 109.5 . .
C009 C2 H2C 109.5 . .
H2A C2 H2B 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na01 O02 2.264(3) 4_566
Na01 O02 2.264(3) .
Na01 O003 2.346(3) .
Na01 O003 2.346(3) 4_566
Na01 B00A 3.087(3) 7_576
Na01 B00A 3.087(3) .
Na01 B00C 3.003(2) .
Na01 B00C 3.003(2) 7_576
O02 B00A 1.480(5) .
O02 C1 1.415(6) .
O003 C009 1.454(6) .
O003 B00C 1.395(5) .
N004 C007 1.373(5) .
N004 C007 1.373(5) 6_556
N004 B00A 1.570(9) .
C005 C006 1.440(9) .
C005 C00D 1.411(6) .
C005 C00D 1.411(6) 6_556
C006 C008 1.418(6) .
C006 C008 1.418(6) 6_556
C007 H007 0.9300 .
C007 C008 1.352(7) .
C008 H008 0.9300 .
C009 C009 1.525(9) 6_556
C009 C00I 1.363(14) .
C009 C00L 1.647(16) .
C009 C0AA 1.483(11) .
C009 C2 1.697(15) .
B00A Na01 3.087(3) 6_556
B00A O02 1.480(5) 6_556
B00A B00C 1.719(10) .
B00C Na01 3.003(2) 6_556
B00C O003 1.395(5) 6_556
C00D H00D 0.9300 .
C00D C00F 1.363(8) .
C00E H00E 0.9300 .
C00E C00F 1.369(8) 6_556
C00E C00F 1.369(8) .
C00F H00F 0.9300 .
C00I H00A 0.9600 .
C00I H00B 0.9600 .
C00I H00C 0.9600 .
C00J C00J 1.144(17) 6_556
C00J H00J 0.9300 .
C00J C1 1.863(13) .
C00K C00K 1.65(2) 6_556
C00K H00G 0.9700 .
C00K H00H 0.9700 .
C00K C1 1.798(13) .
C00L C00L 1.98(3) 6_556
C00M C00M 1.75(5) 6_556
C00M C00O 1.09(2) .
O00N C00O 1.49(2) .
O00N C00O 1.49(2) 6_556
C1 C1 1.444(10) 6_556
C1 C3 1.30(2) .
C1 C10 1.528(17) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C0AA H0AA 0.9600 .
C0AA H0AB 0.9600 .
C0AA H0AC 0.9600 .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
