# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lawr130
_database_code_depnum_ccdc_archive 'CCDC 897202'
_audit_update_record             
;
2015-03-02 deposited with the CCDC.
2015-09-02 downloaded from the CCDC.
;
_audit_creation_date             2012-07-09
_audit_creation_method           
;
  Olex2 1.2-beta
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        'Tetrahydropalmatinium Boron(bis-mandelate)'
_chemical_formula_moiety         'C21 H26 N O4, C16 H12 B O6'
_chemical_formula_sum            'C37 H38 B N O10'
_chemical_formula_weight         667.49
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)

_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'

_cell_length_a                   8.8770(3)
_cell_length_b                   13.3291(4)
_cell_length_c                   14.6644(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.596(3)
_cell_angle_gamma                90.00
_cell_volume                     1715.64(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5500
_cell_measurement_temperature    172.9
_cell_measurement_theta_max      71.3321
_cell_measurement_theta_min      3.0452
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14049
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         3.05
_diffrn_ambient_temperature      172.9
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -10.00   17.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -38.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   25.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -38.0000  120.0000 45

#__ type_ start__ end____ width___ exp.time_
  3 omega  -22.00    5.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   39.0000   19.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega  -66.00  -39.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -38.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega  -34.00   16.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   87.0000   87.0000 50

#__ type_ start__ end____ width___ exp.time_
  6 omega  -72.00  -28.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -38.0000  120.0000 44

#__ type_ start__ end____ width___ exp.time_
  7 omega  -66.00  -39.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  -38.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega   74.00  125.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000 -150.0000 51

#__ type_ start__ end____ width___ exp.time_
  9 omega   32.00   58.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   77.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   84.00  124.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   87.0000  -92.0000 40

#__ type_ start__ end____ width___ exp.time_
 11 omega   79.00  122.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000   30.0000 43

#__ type_ start__ end____ width___ exp.time_
 12 omega -134.00  -46.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  -50.0000  150.0000 88

#__ type_ start__ end____ width___ exp.time_
 13 omega  -74.00    3.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000   50.0000   30.0000 77

#__ type_ start__ end____ width___ exp.time_
 14 omega  -69.00  -43.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  -52.0000  -88.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega  -68.00  -42.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  -61.0000  -99.0000 26

#__ type_ start__ end____ width___ exp.time_
 16 omega -133.00  -38.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  -71.0000 -114.0000 95

#__ type_ start__ end____ width___ exp.time_
 17 omega  -79.00  -48.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  -59.0000 -109.0000 31

#__ type_ start__ end____ width___ exp.time_
 18 omega  -68.00  -43.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  -50.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 19 omega   41.00   67.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 20 omega   40.00   69.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000    0.0000 29

#__ type_ start__ end____ width___ exp.time_
 21 omega  132.00  158.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   77.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 22 omega   81.00  106.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   77.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 23 omega   80.00  110.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   77.0000 -120.0000 30

#__ type_ start__ end____ width___ exp.time_
 24 omega   37.00   62.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 25 omega   79.00  104.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   87.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 26 omega  109.00  177.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   87.0000 -150.0000 68

#__ type_ start__ end____ width___ exp.time_
 27 omega   80.00  106.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   77.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 28 omega   77.00  121.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   25.0000   30.0000 44

#__ type_ start__ end____ width___ exp.time_
 29 omega  142.00  168.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   39.0000  -44.0000 26

#__ type_ start__ end____ width___ exp.time_
 30 omega   81.00  169.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   77.0000    0.0000 88

#__ type_ start__ end____ width___ exp.time_
 31 omega   97.00  124.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   50.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 32 omega  100.00  126.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   39.0000  -44.0000 26

#__ type_ start__ end____ width___ exp.time_
 33 omega   79.00  177.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  111.0000  120.0000 98

#__ type_ start__ end____ width___ exp.time_
 34 omega   88.00  114.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   50.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 35 omega   99.00  157.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   50.0000  -90.0000 58

#__ type_ start__ end____ width___ exp.time_
 36 omega   80.00  166.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  111.0000   90.0000 86

#__ type_ start__ end____ width___ exp.time_
 37 omega   37.00   62.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 38 omega   78.00  161.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   87.0000  -92.0000 83

#__ type_ start__ end____ width___ exp.time_
 39 omega   89.00  116.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   50.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
 40 omega  128.00  164.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   77.0000  -30.0000 36

#__ type_ start__ end____ width___ exp.time_
 41 omega  153.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  111.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 42 omega   76.00  114.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   25.0000    0.0000 38

#__ type_ start__ end____ width___ exp.time_
 43 omega   80.00  125.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  111.0000   60.0000 45

#__ type_ start__ end____ width___ exp.time_
 44 omega  144.00  169.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   25.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 45 omega   81.00  108.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   77.0000  -30.0000 27
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0761181000
_diffrn_orient_matrix_UB_12      -0.0299922000
_diffrn_orient_matrix_UB_13      -0.0837532000
_diffrn_orient_matrix_UB_21      0.1502258000
_diffrn_orient_matrix_UB_22      0.0481960000
_diffrn_orient_matrix_UB_23      0.0456395000
_diffrn_orient_matrix_UB_31      0.0494182000
_diffrn_orient_matrix_UB_32      -0.1006743000
_diffrn_orient_matrix_UB_33      0.0468410000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_diffrn_special_details          ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5357
_reflns_number_total             6000
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.120
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(12)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6000
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.008
_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)+(0.0340P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0768
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
O1 O 0.10498(17) -0.00051(10) 0.07782(8) 0.0469(3) Uani 1 1 d . . .
O2 O 0.22940(14) -0.05944(9) 0.80362(8) 0.0380(3) Uani 1 1 d . . .
O3 O 0.22119(18) 0.11564(10) 0.89389(9) 0.0484(3) Uani 1 1 d . . .
O4 O 0.00208(17) 0.15516(10) 0.15183(9) 0.0472(3) Uani 1 1 d . . .
N1 N 0.20598(16) -0.07303(10) 0.51478(9) 0.0312(3) Uani 1 1 d . . .
H1 H 0.3070 -0.0595 0.5093 0.037 Uiso 1 1 calc R . .
C1 C 0.1530(2) -0.08780(14) 0.22516(12) 0.0372(4) Uani 1 1 d . . .
H1A H 0.1874 -0.1463 0.1975 0.045 Uiso 1 1 calc R . .
C2 C 0.1516(2) -0.08638(13) 0.32040(12) 0.0332(4) Uani 1 1 d . . .
C3 C 0.2094(2) -0.17726(13) 0.37697(12) 0.0367(4) Uani 1 1 d . . .
H3A H 0.1665 -0.2387 0.3452 0.044 Uiso 1 1 calc R . .
H3B H 0.3217 -0.1806 0.3817 0.044 Uiso 1 1 calc R . .
C4 C 0.1664(2) -0.17372(13) 0.47195(12) 0.0352(4) Uani 1 1 d . . .
H4A H 0.2214 -0.2269 0.5106 0.042 Uiso 1 1 calc R . .
H4B H 0.0557 -0.1860 0.4686 0.042 Uiso 1 1 calc R . .
C5 C 0.1933(2) -0.07633(13) 0.61489(11) 0.0329(4) Uani 1 1 d . . .
H5A H 0.2765 -0.1186 0.6470 0.039 Uiso 1 1 calc R . .
H5B H 0.0955 -0.1084 0.6227 0.039 Uiso 1 1 calc R . .
C6 C 0.2012(2) 0.02516(13) 0.65920(12) 0.0324(4) Uani 1 1 d . . .
C7 C 0.2167(2) 0.02923(13) 0.75456(12) 0.0332(4) Uani 1 1 d . . .
C8 C 0.2132(2) 0.12114(14) 0.80009(12) 0.0387(4) Uani 1 1 d . . .
C9 C 0.2012(2) 0.20882(14) 0.74872(13) 0.0441(5) Uani 1 1 d . . .
H9 H 0.2001 0.2719 0.7788 0.053 Uiso 1 1 calc R . .
C10 C 0.1908(2) 0.20477(14) 0.65340(13) 0.0394(4) Uani 1 1 d . . .
H10 H 0.1857 0.2655 0.6191 0.047 Uiso 1 1 calc R . .
C11 C 0.1878(2) 0.11395(13) 0.60727(12) 0.0333(4) Uani 1 1 d . . .
C12 C 0.1733(2) 0.10901(14) 0.50351(12) 0.0365(4) Uani 1 1 d . . .
H12A H 0.2749 0.1193 0.4850 0.044 Uiso 1 1 calc R . .
H12B H 0.1061 0.1640 0.4764 0.044 Uiso 1 1 calc R . .
C13 C 0.1086(2) 0.00914(13) 0.46494(12) 0.0333(4) Uani 1 1 d . . .
H13 H 0.0025 0.0021 0.4793 0.040 Uiso 1 1 calc R . .
C14 C 0.10409(19) -0.00104(13) 0.36111(11) 0.0330(4) Uani 1 1 d . . .
C15 C 0.0495(2) 0.08120(14) 0.30486(12) 0.0366(4) Uani 1 1 d . . .
H15 H 0.0113 0.1387 0.3321 0.044 Uiso 1 1 calc R . .
C16 C 0.0511(2) 0.07901(13) 0.21153(12) 0.0381(4) Uani 1 1 d . . .
C17 C 0.1056(2) -0.00629(14) 0.17067(12) 0.0379(4) Uani 1 1 d . . .
C18 C 0.1751(3) -0.08085(16) 0.03594(13) 0.0526(5) Uani 1 1 d . . .
H18A H 0.1779 -0.0650 -0.0290 0.079 Uiso 1 1 calc R . .
H18B H 0.1164 -0.1425 0.0401 0.079 Uiso 1 1 calc R . .
H18C H 0.2792 -0.0904 0.0679 0.079 Uiso 1 1 calc R . .
C19 C 0.3838(2) -0.08220(16) 0.84353(14) 0.0469(5) Uani 1 1 d . . .
H19A H 0.4474 -0.0869 0.7945 0.070 Uiso 1 1 calc R . .
H19B H 0.3862 -0.1463 0.8765 0.070 Uiso 1 1 calc R . .
H19C H 0.4228 -0.0289 0.8867 0.070 Uiso 1 1 calc R . .
C20 C 0.1857(3) 0.20385(17) 0.94089(15) 0.0596(6) Uani 1 1 d . . .
H20A H 0.0919 0.2337 0.9083 0.089 Uiso 1 1 calc R . .
H20B H 0.2695 0.2520 0.9427 0.089 Uiso 1 1 calc R . .
H20C H 0.1713 0.1866 1.0040 0.089 Uiso 1 1 calc R . .
C21 C -0.0779(3) 0.23507(16) 0.18760(14) 0.0529(5) Uani 1 1 d . . .
H21A H -0.1095 0.2841 0.1387 0.079 Uiso 1 1 calc R . .
H21B H -0.0113 0.2677 0.2383 0.079 Uiso 1 1 calc R . .
H21C H -0.1682 0.2084 0.2105 0.079 Uiso 1 1 calc R . .
B1 B 0.4108(2) 0.50112(17) 0.53585(16) 0.0407(5) Uani 1 1 d . . .
O30 O 0.15008(16) 0.34231(11) 0.40513(11) 0.0540(4) Uani 1 1 d . . .
O31 O 0.26724(15) 0.43967(10) 0.51855(9) 0.0459(3) Uani 1 1 d . . .
O32 O 0.48434(14) 0.48098(10) 0.45564(9) 0.0405(3) Uani 1 1 d . . .
O40 O 0.42184(19) 0.73098(10) 0.64859(11) 0.0558(4) Uani 1 1 d . . .
O41 O 0.36819(16) 0.60915(10) 0.54347(9) 0.0454(3) Uani 1 1 d . . .
O42 O 0.50481(16) 0.47754(10) 0.62079(9) 0.0441(3) Uani 1 1 d . . .
C31 C 0.2515(2) 0.39900(15) 0.43570(14) 0.0427(4) Uani 1 1 d . . .
C32 C 0.3815(2) 0.43432(15) 0.38582(13) 0.0416(4) Uani 1 1 d . . .
H32 H 0.4318 0.3745 0.3623 0.050 Uiso 1 1 calc R . .
C33 C 0.3281(2) 0.50566(17) 0.30491(13) 0.0456(5) Uani 1 1 d . . .
C34 C 0.4031(3) 0.59501(16) 0.29562(15) 0.0497(5) Uani 1 1 d . . .
H34 H 0.4836 0.6151 0.3422 0.060 Uiso 1 1 calc R . .
C35 C 0.3626(3) 0.65564(19) 0.21921(17) 0.0603(6) Uani 1 1 d . . .
H35 H 0.4161 0.7164 0.2132 0.072 Uiso 1 1 calc R . .
C36 C 0.2450(3) 0.6281(2) 0.15200(17) 0.0680(7) Uani 1 1 d . . .
H36 H 0.2166 0.6703 0.1001 0.082 Uiso 1 1 calc R . .
C37 C 0.1686(3) 0.5401(2) 0.15971(17) 0.0714(7) Uani 1 1 d . . .
H37 H 0.0875 0.5210 0.1131 0.086 Uiso 1 1 calc R . .
C38 C 0.2103(3) 0.4781(2) 0.23647(16) 0.0636(6) Uani 1 1 d . . .
H38 H 0.1576 0.4169 0.2417 0.076 Uiso 1 1 calc R . .
C41 C 0.4326(2) 0.64509(15) 0.62347(14) 0.0428(4) Uani 1 1 d . . .
C42 C 0.5225(2) 0.56179(14) 0.67920(13) 0.0410(4) Uani 1 1 d . . .
H42 H 0.6326 0.5808 0.6915 0.049 Uiso 1 1 calc R . .
C43 C 0.4643(2) 0.54621(14) 0.76975(13) 0.0409(4) Uani 1 1 d . . .
C44 C 0.3458(3) 0.48051(16) 0.77634(15) 0.0500(5) Uani 1 1 d . . .
H44 H 0.3039 0.4419 0.7242 0.060 Uiso 1 1 calc R . .
C45 C 0.2877(3) 0.47073(18) 0.85837(17) 0.0590(6) Uani 1 1 d . . .
H45 H 0.2057 0.4259 0.8621 0.071 Uiso 1 1 calc R . .
C46 C 0.3479(3) 0.5255(2) 0.93444(16) 0.0636(6) Uani 1 1 d . . .
H46 H 0.3090 0.5179 0.9910 0.076 Uiso 1 1 calc R . .
C47 C 0.4654(3) 0.5915(2) 0.92813(17) 0.0695(7) Uani 1 1 d . . .
H47 H 0.5064 0.6304 0.9803 0.083 Uiso 1 1 calc R . .
C48 C 0.5241(3) 0.60173(19) 0.84635(15) 0.0569(6) Uani 1 1 d . . .
H48 H 0.6057 0.6470 0.8428 0.068 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
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
O1 C17 1.363(2) . ?
O1 C18 1.423(2) . ?
O2 C7 1.379(2) . ?
O2 C19 1.440(2) . ?
O3 C8 1.369(2) . ?
O3 C20 1.422(2) . ?
O4 C16 1.368(2) . ?
O4 C21 1.423(2) . ?
N1 C4 1.501(2) . ?
N1 C5 1.490(2) . ?
N1 C13 1.514(2) . ?
C1 C2 1.399(2) . ?
C1 C17 1.377(3) . ?
C2 C3 1.514(2) . ?
C2 C14 1.380(2) . ?
C3 C4 1.499(2) . ?
C5 C6 1.498(2) . ?
C6 C7 1.386(3) . ?
C6 C11 1.403(2) . ?
C7 C8 1.398(3) . ?
C8 C9 1.386(3) . ?
C9 C10 1.388(3) . ?
C10 C11 1.385(3) . ?
C11 C12 1.509(2) . ?
C12 C13 1.525(3) . ?
C13 C14 1.523(2) . ?
C14 C15 1.413(2) . ?
C15 C16 1.371(3) . ?
C16 C17 1.405(3) . ?
B1 O31 1.504(3) . ?
B1 O32 1.453(3) . ?
B1 O41 1.497(3) . ?
B1 O42 1.427(3) . ?
O30 C31 1.209(2) . ?
O31 C31 1.319(2) . ?
O32 C32 1.411(2) . ?
O40 C41 1.211(2) . ?
O41 C41 1.316(2) . ?
O42 C42 1.407(2) . ?
C31 C32 1.529(3) . ?
C32 C33 1.539(3) . ?
C33 C34 1.381(3) . ?
C33 C38 1.386(3) . ?
C34 C35 1.385(3) . ?
C35 C36 1.374(4) . ?
C36 C37 1.368(4) . ?
C37 C38 1.400(4) . ?
C41 C42 1.531(3) . ?
C42 C43 1.509(3) . ?
C43 C44 1.384(3) . ?
C43 C48 1.383(3) . ?
C44 C45 1.384(3) . ?
C45 C46 1.373(3) . ?
C46 C47 1.379(4) . ?
C47 C48 1.384(3) . ?

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
C17 O1 C18 116.85(15) . . ?
C7 O2 C19 113.04(14) . . ?
C8 O3 C20 117.45(16) . . ?
C16 O4 C21 116.61(15) . . ?
C4 N1 C13 111.33(13) . . ?
C5 N1 C4 109.79(13) . . ?
C5 N1 C13 112.04(13) . . ?
C17 C1 C2 121.42(17) . . ?
C1 C2 C3 118.92(16) . . ?
C14 C2 C1 119.49(16) . . ?
C14 C2 C3 121.53(15) . . ?
C4 C3 C2 111.82(15) . . ?
C3 C4 N1 109.93(14) . . ?
N1 C5 C6 113.29(14) . . ?
C7 C6 C5 117.66(15) . . ?
C7 C6 C11 120.17(16) . . ?
C11 C6 C5 122.13(15) . . ?
O2 C7 C6 118.74(15) . . ?
O2 C7 C8 120.51(15) . . ?
C6 C7 C8 120.69(16) . . ?
O3 C8 C7 115.57(16) . . ?
O3 C8 C9 125.43(17) . . ?
C9 C8 C7 119.00(16) . . ?
C8 C9 C10 120.18(18) . . ?
C11 C10 C9 121.29(17) . . ?
C6 C11 C12 119.87(16) . . ?
C10 C11 C6 118.57(16) . . ?
C10 C11 C12 121.54(16) . . ?
C11 C12 C13 112.50(15) . . ?
N1 C13 C12 107.22(14) . . ?
N1 C13 C14 110.22(13) . . ?
C14 C13 C12 113.62(14) . . ?
C2 C14 C13 122.83(15) . . ?
C2 C14 C15 119.15(16) . . ?
C15 C14 C13 118.02(15) . . ?
C16 C15 C14 120.84(17) . . ?
O4 C16 C15 124.98(16) . . ?
O4 C16 C17 115.12(16) . . ?
C15 C16 C17 119.90(16) . . ?
O1 C17 C1 125.43(17) . . ?
O1 C17 C16 115.47(16) . . ?
C1 C17 C16 119.09(16) . . ?
O32 B1 O31 103.57(16) . . ?
O32 B1 O41 112.79(17) . . ?
O41 B1 O31 108.60(15) . . ?
O42 B1 O31 113.42(17) . . ?
O42 B1 O32 113.03(16) . . ?
O42 B1 O41 105.55(16) . . ?
C31 O31 B1 110.45(15) . . ?
C32 O32 B1 110.41(14) . . ?
C41 O41 B1 109.62(15) . . ?
C42 O42 B1 110.68(15) . . ?
O30 C31 O31 124.67(19) . . ?
O30 C31 C32 126.02(19) . . ?
O31 C31 C32 109.31(16) . . ?
O32 C32 C31 103.96(15) . . ?
O32 C32 C33 112.24(16) . . ?
C31 C32 C33 113.06(15) . . ?
C34 C33 C32 120.74(18) . . ?
C34 C33 C38 118.7(2) . . ?
C38 C33 C32 120.4(2) . . ?
C33 C34 C35 120.8(2) . . ?
C36 C35 C34 120.2(3) . . ?
C37 C36 C35 120.2(2) . . ?
C36 C37 C38 119.8(2) . . ?
C33 C38 C37 120.4(2) . . ?
O40 C41 O41 124.89(19) . . ?
O40 C41 C42 125.58(19) . . ?
O41 C41 C42 109.52(16) . . ?
O42 C42 C41 104.61(15) . . ?
O42 C42 C43 113.85(16) . . ?
C43 C42 C41 110.50(16) . . ?
C44 C43 C42 120.82(17) . . ?
C48 C43 C42 120.06(19) . . ?
C48 C43 C44 119.0(2) . . ?
C43 C44 C45 120.4(2) . . ?
C46 C45 C44 120.4(2) . . ?
C45 C46 C47 119.5(2) . . ?
C46 C47 C48 120.5(2) . . ?
C43 C48 C47 120.2(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O32 0.93 1.92 2.8120(19) 159.1 2_646

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C7 C8 O3 -0.8(3) . . . . ?
O2 C7 C8 C9 179.64(18) . . . . ?
O3 C8 C9 C10 -178.68(19) . . . . ?
O4 C16 C17 O1 1.2(3) . . . . ?
O4 C16 C17 C1 -178.06(17) . . . . ?
N1 C5 C6 C7 -169.20(15) . . . . ?
N1 C5 C6 C11 13.2(2) . . . . ?
N1 C13 C14 C2 14.2(2) . . . . ?
N1 C13 C14 C15 -165.39(15) . . . . ?
C1 C2 C3 C4 -166.48(16) . . . . ?
C1 C2 C14 C13 -176.02(16) . . . . ?
C1 C2 C14 C15 3.6(3) . . . . ?
C2 C1 C17 O1 179.09(17) . . . . ?
C2 C1 C17 C16 -1.7(3) . . . . ?
C2 C3 C4 N1 -48.9(2) . . . . ?
C2 C14 C15 C16 -3.5(3) . . . . ?
C3 C2 C14 C13 1.1(3) . . . . ?
C3 C2 C14 C15 -179.27(16) . . . . ?
C4 N1 C5 C6 -168.86(14) . . . . ?
C4 N1 C13 C12 -171.40(14) . . . . ?
C4 N1 C13 C14 -47.26(18) . . . . ?
C5 N1 C4 C3 -168.44(14) . . . . ?
C5 N1 C13 C12 65.22(16) . . . . ?
C5 N1 C13 C14 -170.64(14) . . . . ?
C5 C6 C7 O2 2.2(2) . . . . ?
C5 C6 C7 C8 -175.14(16) . . . . ?
C5 C6 C11 C10 177.72(17) . . . . ?
C5 C6 C11 C12 -3.4(3) . . . . ?
C6 C7 C8 O3 176.54(17) . . . . ?
C6 C7 C8 C9 -3.0(3) . . . . ?
C6 C11 C12 C13 24.5(2) . . . . ?
C7 C6 C11 C10 0.2(3) . . . . ?
C7 C6 C11 C12 179.08(17) . . . . ?
C7 C8 C9 C10 0.8(3) . . . . ?
C8 C9 C10 C11 1.9(3) . . . . ?
C9 C10 C11 C6 -2.4(3) . . . . ?
C9 C10 C11 C12 178.75(19) . . . . ?
C10 C11 C12 C13 -156.63(17) . . . . ?
C11 C6 C7 O2 179.91(15) . . . . ?
C11 C6 C7 C8 2.5(3) . . . . ?
C11 C12 C13 N1 -53.51(18) . . . . ?
C11 C12 C13 C14 -175.55(15) . . . . ?
C12 C13 C14 C2 134.58(17) . . . . ?
C12 C13 C14 C15 -45.0(2) . . . . ?
C13 N1 C4 C3 66.91(18) . . . . ?
C13 N1 C5 C6 -44.62(18) . . . . ?
C13 C14 C15 C16 176.13(17) . . . . ?
C14 C2 C3 C4 16.4(2) . . . . ?
C14 C15 C16 O4 -179.37(17) . . . . ?
C14 C15 C16 C17 0.8(3) . . . . ?
C15 C16 C17 O1 -178.90(18) . . . . ?
C15 C16 C17 C1 1.8(3) . . . . ?
C17 C1 C2 C3 -178.25(17) . . . . ?
C17 C1 C2 C14 -1.0(3) . . . . ?
C18 O1 C17 C1 -7.6(3) . . . . ?
C18 O1 C17 C16 173.19(18) . . . . ?
C19 O2 C7 C6 101.36(19) . . . . ?
C19 O2 C7 C8 -81.3(2) . . . . ?
C20 O3 C8 C7 -166.92(19) . . . . ?
C20 O3 C8 C9 12.6(3) . . . . ?
C21 O4 C16 C15 -10.4(3) . . . . ?
C21 O4 C16 C17 169.43(19) . . . . ?
B1 O31 C31 O30 176.55(19) . . . . ?
B1 O31 C31 C32 -3.1(2) . . . . ?
B1 O32 C32 C31 -15.5(2) . . . . ?
B1 O32 C32 C33 107.04(17) . . . . ?
B1 O41 C41 O40 178.28(19) . . . . ?
B1 O41 C41 C42 -1.7(2) . . . . ?
B1 O42 C42 C41 -1.1(2) . . . . ?
B1 O42 C42 C43 119.66(18) . . . . ?
O30 C31 C32 O32 -168.17(18) . . . . ?
O30 C31 C32 C33 69.8(3) . . . . ?
O31 B1 O32 C32 13.8(2) . . . . ?
O31 B1 O41 C41 122.95(17) . . . . ?
O31 B1 O42 C42 -118.63(18) . . . . ?
O31 C31 C32 O32 11.4(2) . . . . ?
O31 C31 C32 C33 -110.55(18) . . . . ?
O32 B1 O31 C31 -6.2(2) . . . . ?
O32 B1 O41 C41 -122.85(18) . . . . ?
O32 B1 O42 C42 123.86(18) . . . . ?
O32 C32 C33 C34 14.1(2) . . . . ?
O32 C32 C33 C38 -170.47(18) . . . . ?
O40 C41 C42 O42 -178.24(19) . . . . ?
O40 C41 C42 C43 58.8(3) . . . . ?
O41 B1 O31 C31 113.89(17) . . . . ?
O41 B1 O32 C32 -103.36(19) . . . . ?
O41 B1 O42 C42 0.1(2) . . . . ?
O41 C41 C42 O42 1.7(2) . . . . ?
O41 C41 C42 C43 -121.19(18) . . . . ?
O42 B1 O31 C31 -129.11(17) . . . . ?
O42 B1 O32 C32 137.00(17) . . . . ?
O42 B1 O41 C41 1.0(2) . . . . ?
O42 C42 C43 C44 -29.1(3) . . . . ?
O42 C42 C43 C48 154.31(19) . . . . ?
C31 C32 C33 C34 131.29(19) . . . . ?
C31 C32 C33 C38 -53.3(3) . . . . ?
C32 C33 C34 C35 175.07(18) . . . . ?
C32 C33 C38 C37 -175.7(2) . . . . ?
C33 C34 C35 C36 0.9(3) . . . . ?
C34 C33 C38 C37 -0.1(4) . . . . ?
C34 C35 C36 C37 -0.8(4) . . . . ?
C35 C36 C37 C38 0.2(4) . . . . ?
C36 C37 C38 C33 0.3(4) . . . . ?
C38 C33 C34 C35 -0.5(3) . . . . ?
C41 C42 C43 C44 88.3(2) . . . . ?
C41 C42 C43 C48 -88.3(2) . . . . ?
C42 C43 C44 C45 -176.5(2) . . . . ?
C42 C43 C48 C47 176.5(2) . . . . ?
C43 C44 C45 C46 -0.6(4) . . . . ?
C44 C43 C48 C47 -0.2(3) . . . . ?
C44 C45 C46 C47 1.0(4) . . . . ?
C45 C46 C47 C48 -1.0(4) . . . . ?
C46 C47 C48 C43 0.6(4) . . . . ?
C48 C43 C44 C45 0.1(3) . . . . ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lawr148cult
_database_code_depnum_ccdc_archive 'CCDC 897203'
_audit_update_record             
;
2015-03-02 deposited with the CCDC.
2015-09-02 downloaded from the CCDC.
;
_audit_creation_date             2012-07-09
_audit_creation_method           
;
  Olex2 1.2-beta
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        '1,2-Diaminopropanium Boron(bis-mandelate)'
_chemical_formula_moiety         'C3 H12 N2, 2(C16 H12 B O6), C H4 O'
_chemical_formula_sum            'C36 H40 B2 N2 O13'
_chemical_formula_weight         730.32
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'

_cell_length_a                   12.7917(4)
_cell_length_b                   8.7742(2)
_cell_length_c                   16.8769(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.527(3)
_cell_angle_gamma                90.00
_cell_volume                     1841.67(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8141
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      71.4677
_cell_measurement_theta_min      5.0364
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
'There are two phenyl groups of the mandelate groups 
are disordered, C(27), C(28) of one phenyl group and 
C(45), C(46), C(47) and C(48) of another phenyl group 
are split to their corresponding part of C(27A), C(28A), 
C(45A), C(46A), C(47A) and C(48A) with occupancies 
50:50.'
;
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10890
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         5.72
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   37.00   70.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   90.0000 33

#__ type_ start__ end____ width___ exp.time_
  2 omega  -21.00   69.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  150.0000 90

#__ type_ start__ end____ width___ exp.time_
  3 omega   73.00  126.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
  4 omega   73.00  121.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000  -90.0000 48

#__ type_ start__ end____ width___ exp.time_
  5 omega   -5.00   65.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -57.0000  -30.0000 70

#__ type_ start__ end____ width___ exp.time_
  6 omega   34.00  122.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   57.0000    0.0000 88

#__ type_ start__ end____ width___ exp.time_
  7 omega -117.00  -44.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  -64.0000  150.0000 73

#__ type_ start__ end____ width___ exp.time_
  8 omega -113.00    9.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000   12.0000  150.0000 122

#__ type_ start__ end____ width___ exp.time_
  9 omega   40.00   81.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000    0.0000 41

#__ type_ start__ end____ width___ exp.time_
 10 omega   39.00   65.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega   84.00  176.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   38.0000 -150.0000 92

#__ type_ start__ end____ width___ exp.time_
 12 omega   76.00  174.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   25.0000  150.0000 98

#__ type_ start__ end____ width___ exp.time_
 13 omega   44.00   70.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   40.00   71.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -120.0000 31

#__ type_ start__ end____ width___ exp.time_
 15 omega   87.00  118.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   64.0000  150.0000 31

#__ type_ start__ end____ width___ exp.time_
 16 omega   40.00  138.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000  -90.0000 98

#__ type_ start__ end____ width___ exp.time_
 17 omega   38.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   12.0000   60.0000 140

#__ type_ start__ end____ width___ exp.time_
 18 omega  147.00  177.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   64.0000  150.0000 30

#__ type_ start__ end____ width___ exp.time_
 19 omega   41.00   71.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000 -180.0000 30

#__ type_ start__ end____ width___ exp.time_
 20 omega   40.00   83.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000  -90.0000 43

#__ type_ start__ end____ width___ exp.time_
 21 omega   37.00   72.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -150.0000 35
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0723710000
_diffrn_orient_matrix_UB_12      -0.1386122000
_diffrn_orient_matrix_UB_13      0.0292759000
_diffrn_orient_matrix_UB_21      0.0550828000
_diffrn_orient_matrix_UB_22      0.0225658000
_diffrn_orient_matrix_UB_23      -0.0711245000
_diffrn_orient_matrix_UB_31      0.0842013000
_diffrn_orient_matrix_UB_32      0.1055152000
_diffrn_orient_matrix_UB_33      0.0536825000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           40
_diffrn_source_power             2.0
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6307
_reflns_number_total             6465
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.28(15)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         6465
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.003
_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)+(0.0601P)²+0.5470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1119
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
N1 N 0.77088(16) 0.6485(2) 0.84747(11) 0.0406(4) Uani 1 1 d . . .
H1A H 0.6989 0.6382 0.8266 0.049 Uiso 1 1 calc R . .
H1B H 0.7866 0.7480 0.8601 0.049 Uiso 1 1 calc R . .
H1C H 0.7911 0.5905 0.8932 0.049 Uiso 1 1 calc R . .
N2 N 0.67509(15) 0.5346(2) 0.67316(11) 0.0361(4) Uani 1 1 d . . .
H2A H 0.6444 0.5496 0.6194 0.043 Uiso 1 1 calc R . .
H2B H 0.6260 0.5541 0.7031 0.043 Uiso 1 1 calc R . .
H2C H 0.6977 0.4362 0.6811 0.043 Uiso 1 1 calc R . .
C1 C 0.82931(18) 0.5978(3) 0.78658(14) 0.0378(5) Uani 1 1 d . . .
H1D H 0.8389 0.4858 0.7904 0.045 Uiso 1 1 calc R . .
H1E H 0.9016 0.6451 0.7989 0.045 Uiso 1 1 calc R . .
C2 C 0.76977(18) 0.6401(3) 0.69935(13) 0.0379(5) Uani 1 1 d . . .
H2 H 0.7423 0.7468 0.6996 0.045 Uiso 1 1 calc R . .
C3 C 0.8415(2) 0.6313(3) 0.63929(16) 0.0467(6) Uani 1 1 d . . .
H3A H 0.8684 0.5270 0.6379 0.070 Uiso 1 1 calc R . .
H3B H 0.9023 0.7012 0.6564 0.070 Uiso 1 1 calc R . .
H3C H 0.8001 0.6600 0.5849 0.070 Uiso 1 1 calc R . .
B1 B 0.09002(18) 0.5121(3) 0.15723(15) 0.0327(5) Uani 1 1 d . . .
O10 O -0.10997(13) 0.4955(2) -0.02329(11) 0.0504(4) Uani 1 1 d . . .
O11 O -0.02109(12) 0.54238(19) 0.10422(9) 0.0387(3) Uani 1 1 d . . .
O12 O 0.14603(11) 0.43655(18) 0.10250(9) 0.0340(3) Uani 1 1 d . . .
O20 O 0.17405(14) 0.7803(2) 0.30901(11) 0.0458(4) Uani 1 1 d . . .
O21 O 0.13922(13) 0.65995(18) 0.18843(10) 0.0394(3) Uani 1 1 d . . .
O22 O 0.08728(12) 0.42583(17) 0.22850(9) 0.0350(3) Uani 1 1 d . . .
C11 C -0.02945(17) 0.4885(3) 0.03120(14) 0.0380(5) Uani 1 1 d . . .
C12 C 0.07672(17) 0.4181(2) 0.02348(13) 0.0343(4) Uani 1 1 d . . .
H12 H 0.0658 0.3069 0.0113 0.041 Uiso 1 1 calc R . .
C13 C 0.11673(16) 0.4935(3) -0.04385(13) 0.0353(4) Uani 1 1 d . . .
C14 C 0.1690(2) 0.6334(3) -0.03149(16) 0.0461(5) Uani 1 1 d . . .
H14 H 0.1838 0.6801 0.0207 0.055 Uiso 1 1 calc R . .
C15 C 0.1993(2) 0.7041(4) -0.09609(19) 0.0602(7) Uani 1 1 d . . .
H15 H 0.2358 0.7991 -0.0878 0.072 Uiso 1 1 calc R . .
C16 C 0.1768(3) 0.6376(4) -0.17227(19) 0.0644(8) Uani 1 1 d . . .
H16 H 0.1973 0.6872 -0.2163 0.077 Uiso 1 1 calc R . .
C17 C 0.1243(3) 0.4987(4) -0.18459(17) 0.0628(8) Uani 1 1 d . . .
H17 H 0.1089 0.4528 -0.2370 0.075 Uiso 1 1 calc R . .
C18 C 0.0945(2) 0.4270(3) -0.12035(15) 0.0487(6) Uani 1 1 d . . .
H18 H 0.0585 0.3316 -0.1287 0.058 Uiso 1 1 calc R . .
C21 C 0.14355(17) 0.6703(3) 0.26731(14) 0.0376(5) Uani 1 1 d . . .
C22 C 0.10427(17) 0.5232(3) 0.29699(14) 0.0365(5) Uani 1 1 d . . .
H22 H 0.1625 0.4797 0.3413 0.044 Uiso 1 1 calc R . .
C23 C 0.00504(19) 0.5504(3) 0.32991(15) 0.0414(5) Uani 1 1 d . . .
C24 C -0.0963(2) 0.5194(4) 0.28521(17) 0.0516(6) Uani 1 1 d . . .
H24 H -0.1061 0.4766 0.2323 0.062 Uiso 1 1 calc R . .
C25 C -0.1852(2) 0.5502(4) 0.3168(2) 0.0655(8) Uani 1 1 d . . .
H25 H -0.2554 0.5288 0.2851 0.079 Uiso 1 1 calc R B .
C26 C -0.1726(3) 0.6108(4) 0.3925(3) 0.0755(10) Uani 1 1 d . B .
H26A H -0.2324 0.6491 0.4107 0.091 Uiso 0.50 1 calc PR A 2
H26 H -0.2300 0.6098 0.4195 0.091 Uiso 0.50 1 calc PR A 1
C27A C -0.0580(5) 0.6153(8) 0.4483(4) 0.0557(14) Uiso 0.50 1 d P B 2
H27A H -0.0464 0.6411 0.5044 0.067 Uiso 0.50 1 calc PR B 2
C27 C -0.0834(6) 0.6678(9) 0.4260(4) 0.0612(15) Uiso 0.50 1 d P B 1
H27 H -0.0784 0.7327 0.4718 0.073 Uiso 0.50 1 calc PR B 1
C28 C 0.0076(5) 0.6391(8) 0.3982(4) 0.0508(13) Uiso 0.50 1 d P B 1
H28 H 0.0742 0.6814 0.4267 0.061 Uiso 0.50 1 calc PR B 1
C28A C 0.0260(5) 0.5808(7) 0.4140(3) 0.0456(12) Uiso 0.50 1 d P B 2
H28A H 0.0975 0.5775 0.4464 0.055 Uiso 0.50 1 calc PR B 2
B2 B 0.43124(19) 0.5674(3) 0.31042(14) 0.0320(5) Uani 1 1 d . . .
O30 O 0.60230(12) 0.56791(19) 0.50444(9) 0.0405(4) Uani 1 1 d . . .
O31 O 0.53885(11) 0.58960(18) 0.37036(9) 0.0345(3) Uani 1 1 d . . .
O32 O 0.36739(12) 0.48787(19) 0.35619(9) 0.0360(3) Uani 1 1 d . . .
O40 O 0.35458(14) 0.8583(2) 0.16744(11) 0.0464(4) Uani 1 1 d . . .
O41 O 0.39251(13) 0.72368(18) 0.28331(9) 0.0370(3) Uani 1 1 d . . .
O42 O 0.43894(13) 0.49127(17) 0.23693(9) 0.0371(3) Uani 1 1 d . . .
C31 C 0.53147(17) 0.5471(3) 0.44314(13) 0.0336(4) Uani 1 1 d . . .
C32 C 0.42320(17) 0.4709(2) 0.43883(12) 0.0328(4) Uani 1 1 d . . .
H32 H 0.4351 0.3600 0.4512 0.039 Uiso 1 1 calc R . .
C33 C 0.36224(18) 0.5386(3) 0.49709(13) 0.0345(4) Uani 1 1 d . . .
C34 C 0.3339(2) 0.6907(3) 0.49129(15) 0.0426(5) Uani 1 1 d . . .
H34 H 0.3546 0.7530 0.4515 0.051 Uiso 1 1 calc R . .
C35 C 0.2757(2) 0.7537(3) 0.54281(16) 0.0492(6) Uani 1 1 d . . .
H35 H 0.2578 0.8589 0.5391 0.059 Uiso 1 1 calc R . .
C36 C 0.2438(3) 0.6630(4) 0.59948(18) 0.0606(7) Uani 1 1 d . . .
H36 H 0.2024 0.7051 0.6341 0.073 Uiso 1 1 calc R . .
C37 C 0.2719(3) 0.5121(4) 0.6059(2) 0.0773(10) Uani 1 1 d . . .
H37 H 0.2503 0.4500 0.6453 0.093 Uiso 1 1 calc R . .
C38 C 0.3319(3) 0.4491(3) 0.55513(18) 0.0617(8) Uani 1 1 d . . .
H38 H 0.3519 0.3447 0.5604 0.074 Uiso 1 1 calc R . .
C41 C 0.38122(17) 0.7395(3) 0.20417(14) 0.0351(5) Uani 1 1 d . . .
C42 C 0.40609(17) 0.5892(3) 0.16755(12) 0.0344(5) Uani 1 1 d . . .
H42 H 0.3386 0.5481 0.1315 0.041 Uiso 1 1 calc R . .
C43 C 0.49148(19) 0.5978(3) 0.12015(13) 0.0397(5) Uani 1 1 d . . .
C44 C 0.5847(2) 0.6801(4) 0.1493(2) 0.0647(8) Uani 1 1 d . D .
H44 H 0.5987 0.7403 0.1975 0.078 Uiso 0.50 1 calc PR C 1
H44A H 0.5857 0.7352 0.1980 0.078 Uiso 0.50 1 calc PR C 2
C45A C 0.6591(6) 0.6617(10) 0.0955(6) 0.065(2) Uiso 0.50 1 d P D 1
H45A H 0.7240 0.7186 0.1076 0.078 Uiso 0.50 1 calc PR D 1
C45 C 0.6731(6) 0.6961(10) 0.1215(5) 0.0624(19) Uiso 0.50 1 d P D 2
H45 H 0.7328 0.7557 0.1486 0.075 Uiso 0.50 1 calc PR D 2
C46A C 0.6402(7) 0.5668(9) 0.0285(4) 0.0501(13) Uiso 0.50 1 d P D 1
H46A H 0.6940 0.5552 -0.0014 0.060 Uiso 0.50 1 calc PR D 1
C46 C 0.6707(5) 0.6186(9) 0.0499(5) 0.0535(14) Uiso 0.50 1 d P D 2
H46 H 0.7295 0.6267 0.0246 0.064 Uiso 0.50 1 calc PR D 2
C47A C 0.5441(6) 0.4881(9) 0.0042(4) 0.0575(16) Uiso 0.50 1 d P D 1
H47A H 0.5320 0.4259 -0.0431 0.069 Uiso 0.50 1 calc PR D 1
C47 C 0.5831(8) 0.5293(9) 0.0149(4) 0.0546(14) Uiso 0.50 1 d P D 2
H47 H 0.5821 0.4711 -0.0327 0.066 Uiso 0.50 1 calc PR D 2
C48A C 0.4659(6) 0.4991(8) 0.0480(4) 0.0460(16) Uiso 0.50 1 d P D 1
H48A H 0.3996 0.4461 0.0324 0.055 Uiso 0.50 1 calc PR D 1
C48 C 0.4955(6) 0.5273(8) 0.0520(4) 0.0461(17) Uiso 0.50 1 d P D 2
H48 H 0.4340 0.4702 0.0258 0.055 Uiso 0.50 1 calc PR D 2
O1S O 0.44815(14) 0.1869(2) 0.22819(12) 0.0481(4) Uani 1 1 d . . .
H1S H 0.4526 0.2768 0.2457 0.072 Uiso 1 1 calc R . .
C1S C 0.5419(3) 0.1503(4) 0.2008(2) 0.0694(8) Uani 1 1 d . . .
H1SA H 0.5372 0.1962 0.1472 0.104 Uiso 1 1 calc R . .
H1SB H 0.5480 0.0394 0.1968 0.104 Uiso 1 1 calc R . .
H1SC H 0.6054 0.1901 0.2396 0.104 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
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
N1 C1 1.474(3) . ?
N2 C2 1.506(3) . ?
C1 C2 1.536(3) . ?
C2 C3 1.520(3) . ?
B1 O11 1.515(3) . ?
B1 O12 1.454(3) . ?
B1 O21 1.484(3) . ?
B1 O22 1.428(3) . ?
O10 C11 1.211(3) . ?
O11 C11 1.301(3) . ?
O12 C12 1.428(2) . ?
O20 C21 1.205(3) . ?
O21 C21 1.323(3) . ?
O22 C22 1.413(3) . ?
C11 C12 1.525(3) . ?
C12 C13 1.504(3) . ?
C13 C14 1.390(4) . ?
C13 C18 1.385(3) . ?
C14 C15 1.386(4) . ?
C15 C16 1.380(5) . ?
C16 C17 1.383(5) . ?
C17 C18 1.382(4) . ?
C21 C22 1.512(3) . ?
C22 C23 1.519(3) . ?
C23 C24 1.366(4) . ?
C23 C28 1.384(7) . ?
C23 C28A 1.406(6) . ?
C24 C25 1.390(4) . ?
C25 C26 1.359(5) . ?
C26 C27A 1.546(8) . ?
C26 C27 1.253(8) . ?
C27A C28A 1.370(8) . ?
C27 C28 1.376(9) . ?
B2 O31 1.518(3) . ?
B2 O32 1.430(3) . ?
B2 O41 1.493(3) . ?
B2 O42 1.432(3) . ?
O30 C31 1.219(3) . ?
O31 C31 1.308(3) . ?
O32 C32 1.418(2) . ?
O40 C41 1.220(3) . ?
O41 C41 1.317(3) . ?
O42 C42 1.434(3) . ?
C31 C32 1.524(3) . ?
C32 C33 1.512(3) . ?
C33 C34 1.381(3) . ?
C33 C38 1.380(4) . ?
C34 C35 1.385(4) . ?
C35 C36 1.377(4) . ?
C36 C37 1.370(5) . ?
C37 C38 1.391(4) . ?
C41 C42 1.521(3) . ?
C42 C43 1.499(3) . ?
C43 C44 1.382(4) . ?
C43 C48A 1.467(7) . ?
C43 C48 1.317(7) . ?
C44 C45A 1.470(9) . ?
C44 C45 1.329(8) . ?
C45A C46A 1.379(12) . ?
C45 C46 1.381(11) . ?
C46A C47A 1.385(10) . ?
C46 C47 1.381(11) . ?
C47A C48A 1.379(9) . ?
C47 C48 1.406(11) . ?
O1S C1S 1.419(3) . ?

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
N1 C1 C2 112.12(19) . . ?
N2 C2 C1 108.49(18) . . ?
N2 C2 C3 110.02(19) . . ?
C3 C2 C1 112.67(19) . . ?
O12 B1 O11 103.79(17) . . ?
O12 B1 O21 113.12(18) . . ?
O21 B1 O11 108.50(17) . . ?
O22 B1 O11 112.69(17) . . ?
O22 B1 O12 113.97(18) . . ?
O22 B1 O21 104.85(18) . . ?
C11 O11 B1 110.70(17) . . ?
C12 O12 B1 110.77(16) . . ?
C21 O21 B1 109.37(17) . . ?
C22 O22 B1 109.83(17) . . ?
O10 C11 O11 124.6(2) . . ?
O10 C11 C12 124.9(2) . . ?
O11 C11 C12 110.53(18) . . ?
O12 C12 C11 104.18(17) . . ?
O12 C12 C13 114.13(18) . . ?
C13 C12 C11 110.67(17) . . ?
C14 C13 C12 120.8(2) . . ?
C18 C13 C12 119.1(2) . . ?
C18 C13 C14 119.9(2) . . ?
C15 C14 C13 119.4(3) . . ?
C16 C15 C14 120.5(3) . . ?
C15 C16 C17 120.1(3) . . ?
C18 C17 C16 119.8(3) . . ?
C17 C18 C13 120.4(3) . . ?
O20 C21 O21 125.1(2) . . ?
O20 C21 C22 125.3(2) . . ?
O21 C21 C22 109.63(19) . . ?
O22 C22 C21 104.16(18) . . ?
O22 C22 C23 114.36(18) . . ?
C21 C22 C23 110.98(19) . . ?
C24 C23 C22 122.2(2) . . ?
C24 C23 C28 114.0(3) . . ?
C24 C23 C28A 121.8(3) . . ?
C28 C23 C22 122.2(3) . . ?
C28 C23 C28A 24.8(3) . . ?
C28A C23 C22 114.8(3) . . ?
C23 C24 C25 120.4(3) . . ?
C26 C25 C24 120.6(3) . . ?
C25 C26 C27A 118.0(3) . . ?
C27 C26 C25 118.4(4) . . ?
C27 C26 C27A 23.3(4) . . ?
C28A C27A C26 117.6(5) . . ?
C26 C27 C28 121.8(6) . . ?
C27 C28 C23 122.0(5) . . ?
C27A C28A C23 119.0(5) . . ?
O32 B2 O31 104.24(17) . . ?
O32 B2 O41 115.02(18) . . ?
O32 B2 O42 113.83(19) . . ?
O41 B2 O31 105.68(17) . . ?
O42 B2 O31 113.69(17) . . ?
O42 B2 O41 104.36(17) . . ?
C31 O31 B2 109.62(16) . . ?
C32 O32 B2 111.26(16) . . ?
C41 O41 B2 110.94(17) . . ?
B2 O42 C42 111.18(17) . . ?
O30 C31 O31 123.5(2) . . ?
O30 C31 C32 126.37(19) . . ?
O31 C31 C32 110.15(17) . . ?
O32 C32 C31 104.11(16) . . ?
O32 C32 C33 112.39(17) . . ?
C33 C32 C31 113.45(18) . . ?
C34 C33 C32 120.0(2) . . ?
C38 C33 C32 120.8(2) . . ?
C38 C33 C34 119.2(2) . . ?
C33 C34 C35 120.8(2) . . ?
C36 C35 C34 119.7(3) . . ?
C37 C36 C35 119.9(3) . . ?
C36 C37 C38 120.5(3) . . ?
C33 C38 C37 119.9(3) . . ?
O40 C41 O41 123.8(2) . . ?
O40 C41 C42 126.5(2) . . ?
O41 C41 C42 109.69(18) . . ?
O42 C42 C41 103.71(16) . . ?
O42 C42 C43 110.78(18) . . ?
C43 C42 C41 114.90(19) . . ?
C44 C43 C42 120.8(2) . . ?
C44 C43 C48A 127.6(4) . . ?
C48A C43 C42 111.4(3) . . ?
C48 C43 C42 128.6(4) . . ?
C48 C43 C44 110.5(4) . . ?
C48 C43 C48A 17.3(3) . . ?
C43 C44 C45A 110.6(5) . . ?
C45 C44 C43 131.6(5) . . ?
C45 C44 C45A 21.0(4) . . ?
C46A C45A C44 124.0(7) . . ?
C44 C45 C46 114.2(7) . . ?
C45A C46A C47A 121.1(7) . . ?
C45 C46 C47 120.2(7) . . ?
C48A C47A C46A 120.7(7) . . ?
C46 C47 C48 117.9(6) . . ?
C47A C48A C43 115.9(7) . . ?
C43 C48 C47 125.5(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O1S 0.91 1.94 2.814(3) 160.6 2_656
N1 H1B O12 0.91 1.90 2.795(3) 165.9 2_656
N1 H1C O10 0.91 1.86 2.707(3) 154.5 1_656
N2 H2A O30 0.91 1.90 2.796(2) 170.4 .
N2 H2B O1S 0.91 2.03 2.876(3) 154.4 2_656
N2 H2C O20 0.91 2.11 2.919(3) 147.1 2_646
O1S H1S O42 0.84 1.89 2.679(2) 155.5 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 -74.6(2) . . . . ?
N1 C1 C2 C3 163.34(19) . . . . ?
B1 O11 C11 O10 179.2(2) . . . . ?
B1 O11 C11 C12 -1.8(2) . . . . ?
B1 O12 C12 C11 0.2(2) . . . . ?
B1 O12 C12 C13 121.0(2) . . . . ?
B1 O21 C21 O20 -175.9(2) . . . . ?
B1 O21 C21 C22 4.1(2) . . . . ?
B1 O22 C22 C21 -12.8(2) . . . . ?
B1 O22 C22 C23 108.5(2) . . . . ?
O10 C11 C12 O12 -179.9(2) . . . . ?
O10 C11 C12 C13 57.0(3) . . . . ?
O11 B1 O12 C12 -1.1(2) . . . . ?
O11 B1 O21 C21 108.88(19) . . . . ?
O11 B1 O22 C22 -102.6(2) . . . . ?
O11 C11 C12 O12 1.1(2) . . . . ?
O11 C11 C12 C13 -122.0(2) . . . . ?
O12 B1 O11 C11 1.9(2) . . . . ?
O12 B1 O21 C21 -136.52(19) . . . . ?
O12 B1 O22 C22 139.44(18) . . . . ?
O12 C12 C13 C14 -37.5(3) . . . . ?
O12 C12 C13 C18 146.8(2) . . . . ?
O20 C21 C22 O22 -174.8(2) . . . . ?
O20 C21 C22 C23 61.6(3) . . . . ?
O21 B1 O11 C11 122.4(2) . . . . ?
O21 B1 O12 C12 -118.54(19) . . . . ?
O21 B1 O22 C22 15.2(2) . . . . ?
O21 C21 C22 O22 5.2(2) . . . . ?
O21 C21 C22 C23 -118.3(2) . . . . ?
O22 B1 O11 C11 -121.9(2) . . . . ?
O22 B1 O12 C12 121.80(19) . . . . ?
O22 B1 O21 C21 -11.8(2) . . . . ?
O22 C22 C23 C24 -17.1(3) . . . . ?
O22 C22 C23 C28 178.0(4) . . . . ?
O22 C22 C23 C28A 151.1(3) . . . . ?
C11 C12 C13 C14 79.6(3) . . . . ?
C11 C12 C13 C18 -96.0(2) . . . . ?
C12 C13 C14 C15 -176.3(2) . . . . ?
C12 C13 C18 C17 175.9(2) . . . . ?
C13 C14 C15 C16 0.8(4) . . . . ?
C14 C13 C18 C17 0.3(4) . . . . ?
C14 C15 C16 C17 -0.5(5) . . . . ?
C15 C16 C17 C18 0.1(5) . . . . ?
C16 C17 C18 C13 0.0(4) . . . . ?
C18 C13 C14 C15 -0.7(4) . . . . ?
C21 C22 C23 C24 100.3(3) . . . . ?
C21 C22 C23 C28 -64.5(4) . . . . ?
C21 C22 C23 C28A -91.5(4) . . . . ?
C22 C23 C24 C25 -178.1(3) . . . . ?
C22 C23 C28 C27 177.6(6) . . . . ?
C22 C23 C28A C27A 176.3(5) . . . . ?
C23 C24 C25 C26 -0.4(5) . . . . ?
C24 C23 C28 C27 11.6(8) . . . . ?
C24 C23 C28A C27A -15.4(8) . . . . ?
C24 C25 C26 C27A -11.5(6) . . . . ?
C24 C25 C26 C27 15.0(7) . . . . ?
C25 C26 C27A C28A 10.2(8) . . . . ?
C25 C26 C27 C28 -16.0(10) . . . . ?
C26 C27A C28A C23 3.0(9) . . . . ?
C26 C27 C28 C23 2.5(12) . . . . ?
C27A C26 C27 C28 79.7(12) . . . . ?
C27 C26 C27A C28A -86.9(12) . . . . ?
C28 C23 C24 C25 -12.1(5) . . . . ?
C28 C23 C28A C27A 62.8(9) . . . . ?
C28A C23 C24 C25 14.6(5) . . . . ?
C28A C23 C28 C27 -102.9(12) . . . . ?
B2 O31 C31 O30 -171.8(2) . . . . ?
B2 O31 C31 C32 7.8(2) . . . . ?
B2 O32 C32 C31 -0.3(2) . . . . ?
B2 O32 C32 C33 122.91(19) . . . . ?
B2 O41 C41 O40 -177.1(2) . . . . ?
B2 O41 C41 C42 3.0(2) . . . . ?
B2 O42 C42 C41 2.6(2) . . . . ?
B2 O42 C42 C43 126.4(2) . . . . ?
O30 C31 C32 O32 174.7(2) . . . . ?
O30 C31 C32 C33 52.2(3) . . . . ?
O31 B2 O32 C32 4.5(2) . . . . ?
O31 B2 O41 C41 118.79(18) . . . . ?
O31 B2 O42 C42 -115.59(19) . . . . ?
O31 C31 C32 O32 -4.9(2) . . . . ?
O31 C31 C32 C33 -127.39(19) . . . . ?
O32 B2 O31 C31 -7.7(2) . . . . ?
O32 B2 O41 C41 -126.82(19) . . . . ?
O32 B2 O42 C42 125.2(2) . . . . ?
O32 C32 C33 C34 -57.9(3) . . . . ?
O32 C32 C33 C38 120.4(3) . . . . ?
O40 C41 C42 O42 176.6(2) . . . . ?
O40 C41 C42 C43 55.6(3) . . . . ?
O41 B2 O31 C31 113.89(19) . . . . ?
O41 B2 O32 C32 -110.72(19) . . . . ?
O41 B2 O42 C42 -0.9(2) . . . . ?
O41 C41 C42 O42 -3.5(2) . . . . ?
O41 C41 C42 C43 -124.52(19) . . . . ?
O42 B2 O31 C31 -132.25(19) . . . . ?
O42 B2 O32 C32 128.92(19) . . . . ?
O42 B2 O41 C41 -1.4(2) . . . . ?
O42 C42 C43 C44 -73.9(3) . . . . ?
O42 C42 C43 C48A 100.6(3) . . . . ?
O42 C42 C43 C48 101.5(4) . . . . ?
C31 C32 C33 C34 59.9(3) . . . . ?
C31 C32 C33 C38 -121.8(3) . . . . ?
C32 C33 C34 C35 178.3(2) . . . . ?
C32 C33 C38 C37 -177.3(3) . . . . ?
C33 C34 C35 C36 -1.2(4) . . . . ?
C34 C33 C38 C37 1.1(5) . . . . ?
C34 C35 C36 C37 1.5(5) . . . . ?
C35 C36 C37 C38 -0.5(6) . . . . ?
C36 C37 C38 C33 -0.8(6) . . . . ?
C38 C33 C34 C35 0.0(4) . . . . ?
C41 C42 C43 C44 43.2(3) . . . . ?
C41 C42 C43 C48A -142.3(3) . . . . ?
C41 C42 C43 C48 -141.4(4) . . . . ?
C42 C43 C44 C45A 175.7(4) . . . . ?
C42 C43 C44 C45 175.0(5) . . . . ?
C42 C43 C48A C47A -174.4(5) . . . . ?
C42 C43 C48 C47 -173.5(5) . . . . ?
C43 C44 C45A C46A -4.0(8) . . . . ?
C43 C44 C45 C46 1.3(9) . . . . ?
C44 C43 C48A C47A -0.3(7) . . . . ?
C44 C43 C48 C47 2.3(7) . . . . ?
C44 C45A C46A C47A 4.2(10) . . . . ?
C44 C45 C46 C47 -2.3(9) . . . . ?
C45A C44 C45 C46 -0.4(11) . . . . ?
C45A C46A C47A C48A -2.0(10) . . . . ?
C45 C44 C45A C46A 175(2) . . . . ?
C45 C46 C47 C48 3.4(9) . . . . ?
C46A C47A C48A C43 0.1(9) . . . . ?
C46 C47 C48 C43 -3.5(9) . . . . ?
C48A C43 C44 C45A 2.1(6) . . . . ?
C48A C43 C44 C45 1.4(7) . . . . ?
C48A C43 C48 C47 -171(2) . . . . ?
C48 C43 C44 C45A -0.5(5) . . . . ?
C48 C43 C44 C45 -1.2(7) . . . . ?
C48 C43 C48A C47A 8.0(12) . . . . ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lawr102m
_database_code_depnum_ccdc_archive 'CCDC 897204'
_audit_update_record             
;
2015-03-02 deposited with the CCDC.
2015-09-02 downloaded from the CCDC.
;
_audit_creation_date             2014-10-24
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.10.22 svn.r3046 for OlexSys, GUI svn.r4928)
;
_chemical_name_common            ?
_chemical_name_systematic        
'Tris-1,10-phenanthroline cobalt(III) Boron(bis-mandelate)'
_chemical_formula_moiety         '3(C36 H24 Co N6), 9(C16 H12 B O6)'
_chemical_formula_sum            'C257.75 H203 B9 Co3 N18 O59.75'
_chemical_formula_weight         4782.46
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z'
3 'x+1/2, -y+1/2, -z'
4 '-x+1/2, y+1/2, -z'

_cell_length_a                   22.7598(4)
_cell_length_b                   74.1769(10)
_cell_length_c                   13.0562(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     22042.1(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             9918
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.1102
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       96
_diffrn_reflns_limit_k_min       -78
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            69214
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.37
_diffrn_ambient_temperature      143.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                30745
_reflns_number_total             38228
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.047(11)
_refine_ls_extinction_coef       ?
_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     2980
_refine_ls_number_reflns         38228
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0733
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          10.352
_refine_ls_shift/su_mean         0.202
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0706P)²+13.6042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1643
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq, Uanis(C163) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.003
3.a Ternary CH refined with riding coordinates:
 C12(H12), C22(H22), C32(H32), C42(H42), C52(H52), C62(H62), C72(H72),
 C82(H82), C92(H92), C102(H102), C112(H112), C122(H122), C132(H132), C142(H142),
  C152(H152), C162(H162), C172(H172), C182(H182)
3.b Aromatic/amide H refined with riding coordinates:
 C201(H201), C202(H202), C203(H203), C206(H206), C207(H207), C210(H210),
 C211(H211), C212(H212), C221(H221), C222(H222), C223(H223), C226(H226),
 C227(H227), C230(H230), C231(H231), C232(H232), C241(H241), C242(H242),
 C243(H243), C246(H246), C247(H247), C250(H250), C251(H251), C252(H252),
 C301(H301), C302(H302), C303(H303), C306(H306), C307(H307), C310(H310),
 C311(H311), C312(H312), C321(H321), C322(H322), C323(H323), C326(H326),
 C327(H327), C330(H330), C331(H331), C332(H332), C341(H341), C342(H342),
 C343(H343), C346(H346), C347(H347), C350(H350), C351(H351), C352(H352),
 C401(H401), C402(H402), C403(H403), C406(H406), C407(H407), C410(H410),
 C411(H411), C412(H412), C421(H421), C422(H422), C423(H423), C426(H426),
 C427(H427), C430(H430), C431(H431), C432(H432), C441(H441), C442(H442),
 C443(H443), C446(H446), C447(H447), C450(H450), C451(H451), C452(H452),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
 C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C54(H54), C55(H55), C56(H56),
  C57(H57), C58(H58), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68),
 C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C84(H84), C85(H85), C86(H86),
  C87(H87), C88(H88), C94(H94), C95(H95), C96(H96), C97(H97), C98(H98),
 C104(H104), C105(H105), C106(H106), C107(H107), C108(H108), C114(H114),
 C115(H115), C116(H116), C117(H117), C118(H118), C124(H124), C125(H125),
 C126(H126), C127(H127), C128(H128), C134(H134), C135(H135), C136(H136),
 C137(H137), C138(H138), C144(H144), C145(H145), C146(H146), C147(H147),
 C148(H148), C154(H154), C155(H155), C156(H156), C157(H157), C158(H158),
 C164(H164), C165(H165), C166(H166), C167(H167), C168(H168), C174(H174),
 C175(H175), C176(H176), C177(H177), C178(H178), C184(H184), C185(H185),
 C186(H186), C187(H187), C188(H188)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Co1 Co 0.23104(3) 0.252271(8) 0.21545(5) 0.01747(15) Uani 1 d . . . .
N20 N 0.16713(19) 0.23815(5) 0.1584(3) 0.0207(10) Uani 1 d . . . .
N21 N 0.16864(18) 0.26804(5) 0.2639(3) 0.0191(10) Uani 1 d . . . .
N22 N 0.23819(18) 0.26803(5) 0.0968(3) 0.0202(9) Uani 1 d . . . .
N23 N 0.29207(18) 0.26760(5) 0.2733(3) 0.0195(9) Uani 1 d . . . .
N24 N 0.29061(18) 0.23555(5) 0.1683(3) 0.0186(9) Uani 1 d . . . .
N25 N 0.2291(2) 0.23720(6) 0.3357(3) 0.0241(10) Uani 1 d . . . .
C201 C 0.1684(3) 0.22290(6) 0.1042(4) 0.0271(13) Uani 1 d . . . .
H201 H 0.2052 0.2179 0.0845 0.033 Uiso 1 calc . . R .
C202 C 0.1163(3) 0.21411(7) 0.0760(4) 0.0310(14) Uani 1 d . . . .
H202 H 0.1184 0.2031 0.0385 0.037 Uiso 1 calc . . R .
C203 C 0.0633(3) 0.22089(7) 0.1008(4) 0.0317(14) Uani 1 d . . . .
H203 H 0.0284 0.2148 0.0811 0.038 Uiso 1 calc . . R .
C204 C 0.0606(2) 0.23718(7) 0.1568(4) 0.0264(13) Uani 1 d . . . .
C205 C 0.1140(2) 0.24494(7) 0.1839(4) 0.0196(11) Uani 1 d . . . .
C206 C 0.0067(2) 0.24644(8) 0.1816(4) 0.0314(14) Uani 1 d . . . .
H206 H -0.0299 0.2413 0.1630 0.038 Uiso 1 calc . . R .
C207 C 0.0080(2) 0.26242(8) 0.2311(4) 0.0325(14) Uani 1 d . . . .
H207 H -0.0279 0.2684 0.2463 0.039 Uiso 1 calc . . R .
C208 C 0.0628(2) 0.27056(7) 0.2610(4) 0.0246(12) Uani 1 d . . . .
C209 C 0.1144(2) 0.26157(7) 0.2384(4) 0.0210(11) Uani 1 d . . . .
C210 C 0.0675(3) 0.28733(7) 0.3139(4) 0.0297(13) Uani 1 d . . . .
H210 H 0.0334 0.2939 0.3327 0.036 Uiso 1 calc . . R .
C211 C 0.1220(3) 0.29361(7) 0.3366(4) 0.0290(13) Uani 1 d . . . .
H211 H 0.1260 0.3049 0.3699 0.035 Uiso 1 calc . . R .
C212 C 0.1719(2) 0.28391(6) 0.3123(4) 0.0212(12) Uani 1 d . . . .
H212 H 0.2094 0.2886 0.3304 0.025 Uiso 1 calc . . R .
C221 C 0.2088(2) 0.26777(7) 0.0081(4) 0.0261(13) Uani 1 d . . . .
H221 H 0.1828 0.2581 -0.0061 0.031 Uiso 1 calc . . R .
C222 C 0.2157(3) 0.28166(8) -0.0650(4) 0.0300(13) Uani 1 d . . . .
H222 H 0.1955 0.2811 -0.1286 0.036 Uiso 1 calc . . R .
C223 C 0.2515(3) 0.29580(8) -0.0433(4) 0.0321(14) Uani 1 d . . . .
H223 H 0.2550 0.3054 -0.0909 0.039 Uiso 1 calc . . R .
C224 C 0.2833(2) 0.29632(7) 0.0486(4) 0.0285(13) Uani 1 d . . . .
C225 C 0.2749(2) 0.28220(6) 0.1161(4) 0.0184(11) Uani 1 d . . . .
C226 C 0.3235(3) 0.31074(8) 0.0793(5) 0.0370(15) Uani 1 d . . . .
H226 H 0.3293 0.3208 0.0353 0.044 Uiso 1 calc . . R .
C227 C 0.3519(3) 0.30995(7) 0.1685(5) 0.0320(14) Uani 1 d . . . .
H227 H 0.3779 0.3195 0.1860 0.038 Uiso 1 calc . . R .
C228 C 0.3449(2) 0.29538(7) 0.2384(4) 0.0250(12) Uani 1 d . . . .
C229 C 0.3049(2) 0.28163(6) 0.2123(4) 0.0223(12) Uani 1 d . . . .
C230 C 0.3728(3) 0.29393(8) 0.3331(4) 0.0327(14) Uani 1 d . . . .
H230 H 0.3998 0.3029 0.3550 0.039 Uiso 1 calc . . R .
C231 C 0.3607(2) 0.27938(8) 0.3939(5) 0.0351(14) Uani 1 d . . . .
H231 H 0.3803 0.2782 0.4577 0.042 Uiso 1 calc . . R .
C232 C 0.3197(2) 0.26617(7) 0.3635(4) 0.0249(12) Uani 1 d . . . .
H232 H 0.3116 0.2562 0.4072 0.030 Uiso 1 calc . . R .
C241 C 0.3180(2) 0.23487(7) 0.0782(4) 0.0270(13) Uani 1 d . . . .
H241 H 0.3100 0.2438 0.0279 0.032 Uiso 1 calc . . R .
C242 C 0.3586(3) 0.22112(7) 0.0566(4) 0.0309(13) Uani 1 d . . . .
H242 H 0.3761 0.2204 -0.0093 0.037 Uiso 1 calc . . R .
C243 C 0.3729(3) 0.20876(8) 0.1312(5) 0.0339(14) Uani 1 d . . . .
H243 H 0.4015 0.1997 0.1178 0.041 Uiso 1 calc . . R .
C244 C 0.3455(2) 0.20957(7) 0.2259(4) 0.0257(12) Uani 1 d . . . .
C245 C 0.3032(2) 0.22293(7) 0.2401(4) 0.0232(12) Uani 1 d . . . .
C246 C 0.3557(3) 0.19701(8) 0.3080(5) 0.0366(15) Uani 1 d . . . .
H246 H 0.3851 0.1880 0.3001 0.044 Uiso 1 calc . . R .
C247 C 0.3244(3) 0.19771(8) 0.3962(5) 0.0396(16) Uani 1 d . . . .
H247 H 0.3317 0.1893 0.4494 0.048 Uiso 1 calc . . R .
C248 C 0.2795(3) 0.21152(7) 0.4084(5) 0.0338(14) Uani 1 d . . . .
C249 C 0.2699(2) 0.22372(7) 0.3314(4) 0.0245(12) Uani 1 d . . . .
C250 C 0.2425(3) 0.21293(8) 0.4963(5) 0.0375(16) Uani 1 d . . . .
H250 H 0.2477 0.2049 0.5522 0.045 Uiso 1 calc . . R .
C251 C 0.2000(3) 0.22577(8) 0.5001(4) 0.0344(15) Uani 1 d . . . .
H251 H 0.1743 0.2265 0.5573 0.041 Uiso 1 calc . . R .
C252 C 0.1945(3) 0.23804(7) 0.4186(4) 0.0246(12) Uani 1 d . . . .
H252 H 0.1654 0.2472 0.4225 0.030 Uiso 1 calc . . R .
Co2 Co 0.35052(3) 0.088972(9) 0.60456(5) 0.02392(17) Uani 1 d . . . .
N30 N 0.4148(2) 0.07395(6) 0.6494(3) 0.0277(11) Uani 1 d . . . .
N31 N 0.3539(2) 0.07454(5) 0.4815(3) 0.0268(11) Uani 1 d . . . .
N32 N 0.4033(2) 0.10635(6) 0.5424(4) 0.0277(11) Uani 1 d . . . .
N33 N 0.2893(2) 0.10438(6) 0.5475(4) 0.0284(11) Uani 1 d . . . .
N34 N 0.3467(2) 0.10224(5) 0.7330(3) 0.0261(10) Uani 1 d . . . .
N35 N 0.2962(2) 0.07244(5) 0.6717(3) 0.0265(11) Uani 1 d . . . .
C301 C 0.4435(3) 0.07389(8) 0.7384(5) 0.0349(15) Uani 1 d . . . .
H301 H 0.4316 0.0819 0.7912 0.042 Uiso 1 calc . . R .
C302 C 0.4903(3) 0.06230(9) 0.7554(5) 0.0394(16) Uani 1 d . . . .
H302 H 0.5102 0.0625 0.8194 0.047 Uiso 1 calc . . R .
C303 C 0.5081(3) 0.05057(9) 0.6814(5) 0.0428(16) Uani 1 d . . . .
H303 H 0.5399 0.0425 0.6937 0.051 Uiso 1 calc . . R .
C304 C 0.4786(3) 0.05054(8) 0.5855(5) 0.0382(15) Uani 1 d . . . .
C305 C 0.4319(2) 0.06224(8) 0.5741(4) 0.0293(13) Uani 1 d . . . .
C306 C 0.4936(3) 0.03873(9) 0.5020(5) 0.0446(17) Uani 1 d . . . .
H306 H 0.5267 0.0310 0.5073 0.053 Uiso 1 calc . . R .
C307 C 0.4601(3) 0.03867(9) 0.4153(6) 0.0490(19) Uani 1 d . . . .
H307 H 0.4694 0.0305 0.3616 0.059 Uiso 1 calc . . R .
C308 C 0.4117(3) 0.05059(7) 0.4037(4) 0.0324(14) Uani 1 d . . . .
C309 C 0.3981(3) 0.06248(7) 0.4838(4) 0.0272(13) Uani 1 d . . . .
C310 C 0.3730(3) 0.05077(8) 0.3194(5) 0.0410(16) Uani 1 d . . . .
H310 H 0.3788 0.0427 0.2639 0.049 Uiso 1 calc . . R .
C311 C 0.3271(3) 0.06265(8) 0.3177(5) 0.0399(16) Uani 1 d . . . .
H311 H 0.3004 0.0627 0.2617 0.048 Uiso 1 calc . . R .
C312 C 0.3193(3) 0.07477(8) 0.3983(4) 0.0333(14) Uani 1 d . . . .
H312 H 0.2887 0.0834 0.3941 0.040 Uiso 1 calc . . R .
C321 C 0.4621(3) 0.10682(8) 0.5438(5) 0.0346(15) Uani 1 d . . . .
H321 H 0.4831 0.0976 0.5789 0.041 Uiso 1 calc . . R .
C322 C 0.4933(3) 0.12066(8) 0.4945(5) 0.0447(18) Uani 1 d . . . .
H322 H 0.5351 0.1207 0.4965 0.054 Uiso 1 calc . . R .
C323 C 0.4647(3) 0.13400(8) 0.4439(5) 0.0443(18) Uani 1 d . . . .
H323 H 0.4860 0.1434 0.4113 0.053 Uiso 1 calc . . R .
C324 C 0.4035(3) 0.13371(7) 0.4406(5) 0.0352(15) Uani 1 d . . . .
C325 C 0.3744(3) 0.11945(7) 0.4915(4) 0.0283(14) Uani 1 d . . . .
C326 C 0.3675(4) 0.14658(8) 0.3907(5) 0.0494(18) Uani 1 d . . . .
H326 H 0.3859 0.1562 0.3548 0.059 Uiso 1 calc . . R .
C327 C 0.3091(4) 0.14580(8) 0.3919(5) 0.054(2) Uani 1 d . . . .
H327 H 0.2871 0.1548 0.3569 0.065 Uiso 1 calc . . R .
C328 C 0.2785(3) 0.13164(8) 0.4449(4) 0.0395(16) Uani 1 d . . . .
C329 C 0.3126(3) 0.11868(7) 0.4941(4) 0.0300(14) Uani 1 d . . . .
C330 C 0.2182(3) 0.12962(8) 0.4517(5) 0.0404(16) Uani 1 d . . . .
H330 H 0.1931 0.1382 0.4201 0.048 Uiso 1 calc . . R .
C331 C 0.1945(3) 0.11532(8) 0.5038(5) 0.0393(16) Uani 1 d . . . .
H331 H 0.1531 0.1138 0.5066 0.047 Uiso 1 calc . . R .
C332 C 0.2314(3) 0.10280(8) 0.5533(5) 0.0359(15) Uani 1 d . . . .
H332 H 0.2147 0.0931 0.5912 0.043 Uiso 1 calc . . R .
C341 C 0.3734(3) 0.11731(7) 0.7597(4) 0.0329(14) Uani 1 d . . . .
H341 H 0.3981 0.1233 0.7118 0.040 Uiso 1 calc . . R .
C342 C 0.3657(3) 0.12467(8) 0.8590(5) 0.0406(16) Uani 1 d . . . .
H342 H 0.3848 0.1356 0.8768 0.049 Uiso 1 calc . . R .
C343 C 0.3318(3) 0.11631(7) 0.9277(5) 0.0342(15) Uani 1 d . . . .
H343 H 0.3275 0.1212 0.9944 0.041 Uiso 1 calc . . R .
C344 C 0.3025(3) 0.10039(7) 0.9021(4) 0.0303(13) Uani 1 d . . . .
C345 C 0.3112(2) 0.09373(6) 0.8026(4) 0.0222(12) Uani 1 d . . . .
C346 C 0.2657(3) 0.09010(8) 0.9681(5) 0.0404(15) Uani 1 d . . . .
H346 H 0.2588 0.0943 1.0359 0.048 Uiso 1 calc . . R .
C347 C 0.2404(3) 0.07469(9) 0.9376(5) 0.0394(16) Uani 1 d . . . .
H347 H 0.2160 0.0683 0.9842 0.047 Uiso 1 calc . . R .
C348 C 0.2491(3) 0.06754(8) 0.8356(5) 0.0376(15) Uani 1 d . . . .
C349 C 0.2846(2) 0.07737(6) 0.7700(4) 0.0220(12) Uani 1 d . . . .
C350 C 0.2254(3) 0.05137(8) 0.7984(5) 0.0393(15) Uani 1 d . . . .
H350 H 0.2018 0.0439 0.8409 0.047 Uiso 1 calc . . R .
C351 C 0.2372(3) 0.04662(8) 0.6999(5) 0.0431(16) Uani 1 d . . . .
H351 H 0.2205 0.0359 0.6730 0.052 Uiso 1 calc . . R .
C352 C 0.2732(3) 0.05716(7) 0.6375(5) 0.0349(15) Uani 1 d . . . .
H352 H 0.2814 0.0533 0.5695 0.042 Uiso 1 calc . . R .
Co3 Co 0.36487(3) 0.418218(9) -0.12855(5) 0.02249(17) Uani 1 d . . . .
N40 N 0.3730(2) 0.43581(6) -0.0190(3) 0.0282(11) Uani 1 d . . . .
N41 N 0.4255(2) 0.43229(5) -0.1958(3) 0.0246(10) Uani 1 d . . . .
N42 N 0.3075(2) 0.43276(6) -0.2026(4) 0.0281(11) Uani 1 d . . . .
N43 N 0.3566(2) 0.40146(5) -0.2417(3) 0.0260(10) Uani 1 d . . . .
N44 N 0.3039(2) 0.40425(6) -0.0594(3) 0.0268(11) Uani 1 d . . . .
N45 N 0.4195(2) 0.40236(6) -0.0589(3) 0.0246(10) Uani 1 d . . . .
C401 C 0.3454(3) 0.43698(7) 0.0687(4) 0.0310(14) Uani 1 d . . . .
H401 H 0.3178 0.4279 0.0865 0.037 Uiso 1 calc . . R .
C402 C 0.3554(3) 0.45120(8) 0.1371(4) 0.0398(16) Uani 1 d . . . .
H402 H 0.3337 0.4518 0.1993 0.048 Uiso 1 calc . . R .
C403 C 0.3958(3) 0.46428(8) 0.1156(5) 0.0408(16) Uani 1 d . . . .
H403 H 0.4032 0.4738 0.1625 0.049 Uiso 1 calc . . R .
C404 C 0.4267(3) 0.46326(7) 0.0205(5) 0.0312(14) Uani 1 d . . . .
C405 C 0.4133(3) 0.44870(7) -0.0420(4) 0.0276(13) Uani 1 d . . . .
C406 C 0.4681(3) 0.47579(8) -0.0140(6) 0.0475(18) Uani 1 d . . . .
H406 H 0.4778 0.4857 0.0288 0.057 Uiso 1 calc . . R .
C407 C 0.4951(3) 0.47428(8) -0.1071(6) 0.0467(17) Uani 1 d . . . .
H407 H 0.5230 0.4831 -0.1278 0.056 Uiso 1 calc . . R .
C408 C 0.4820(3) 0.45973(8) -0.1728(5) 0.0391(16) Uani 1 d . . . .
C409 C 0.4417(3) 0.44700(7) -0.1395(4) 0.0290(13) Uani 1 d . . . .
C410 C 0.5062(3) 0.45710(9) -0.2720(6) 0.0511(19) Uani 1 d . . . .
H410 H 0.5343 0.4653 -0.2992 0.061 Uiso 1 calc . . R .
C411 C 0.4880(3) 0.44254(9) -0.3273(5) 0.0505(19) Uani 1 d . . . .
H411 H 0.5031 0.4409 -0.3944 0.061 Uiso 1 calc . . R .
C412 C 0.4486(3) 0.43020(7) -0.2896(5) 0.0347(15) Uani 1 d . . . .
H412 H 0.4375 0.4201 -0.3302 0.042 Uiso 1 calc . . R .
C421 C 0.2858(3) 0.44897(8) -0.1817(5) 0.0364(15) Uani 1 d . . . .
H421 H 0.2973 0.4549 -0.1203 0.044 Uiso 1 calc . . R .
C422 C 0.2469(3) 0.45747(8) -0.2469(5) 0.0385(16) Uani 1 d . . . .
H422 H 0.2323 0.4691 -0.2297 0.046 Uiso 1 calc . . R .
C423 C 0.2293(3) 0.44943(7) -0.3354(5) 0.0341(15) Uani 1 d . . . .
H423 H 0.2020 0.4552 -0.3795 0.041 Uiso 1 calc . . R .
C424 C 0.2527(2) 0.43217(7) -0.3608(4) 0.0282(13) Uani 1 d . . . .
C425 C 0.2920(3) 0.42471(7) -0.2922(4) 0.0303(13) Uani 1 d . . . .
C426 C 0.2372(3) 0.42196(10) -0.4509(5) 0.0425(16) Uani 1 d . . . .
H426 H 0.2098 0.4268 -0.4986 0.051 Uiso 1 calc . . R .
C427 C 0.2610(3) 0.40575(10) -0.4679(5) 0.0445(17) Uani 1 d . . . .
H427 H 0.2504 0.3993 -0.5282 0.053 Uiso 1 calc . . R .
C428 C 0.3016(3) 0.39784(8) -0.3985(4) 0.0366(15) Uani 1 d . . . .
C429 C 0.3166(2) 0.40734(7) -0.3106(4) 0.0249(13) Uani 1 d . . . .
C430 C 0.3280(3) 0.38056(9) -0.4106(5) 0.0439(17) Uani 1 d . . . .
H430 H 0.3185 0.3732 -0.4679 0.053 Uiso 1 calc . . R .
C431 C 0.3667(3) 0.37474(8) -0.3399(5) 0.0428(16) Uani 1 d . . . .
H431 H 0.3841 0.3632 -0.3475 0.051 Uiso 1 calc . . R .
C432 C 0.3817(3) 0.38527(7) -0.2566(4) 0.0314(14) Uani 1 d . . . .
H432 H 0.4101 0.3810 -0.2092 0.038 Uiso 1 calc . . R .
C441 C 0.2462(2) 0.40542(7) -0.0662(5) 0.0288(13) Uani 1 d . . . .
H441 H 0.2291 0.4149 -0.1048 0.035 Uiso 1 calc . . R .
C442 C 0.2097(3) 0.39291(9) -0.0175(5) 0.0402(16) Uani 1 d . . . .
H442 H 0.1683 0.3941 -0.0223 0.048 Uiso 1 calc . . R .
C443 C 0.2332(3) 0.37886(8) 0.0373(5) 0.0405(16) Uani 1 d . . . .
H443 H 0.2085 0.3703 0.0696 0.049 Uiso 1 calc . . R .
C444 C 0.2951(3) 0.37746(7) 0.0447(4) 0.0310(14) Uani 1 d . . . .
C445 C 0.3280(3) 0.39024(7) -0.0047(4) 0.0266(13) Uani 1 d . . . .
C446 C 0.3255(3) 0.36324(8) 0.0964(5) 0.0420(17) Uani 1 d . . . .
H446 H 0.3035 0.3542 0.1306 0.050 Uiso 1 calc . . R .
C447 C 0.3842(3) 0.36235(8) 0.0980(4) 0.0351(15) Uani 1 d . . . .
H447 H 0.4028 0.3528 0.1339 0.042 Uiso 1 calc . . R .
C448 C 0.4194(3) 0.37550(7) 0.0470(4) 0.0295(14) Uani 1 d . . . .
C449 C 0.3906(3) 0.38944(7) -0.0044(4) 0.0240(12) Uani 1 d . . . .
C450 C 0.4809(3) 0.37504(8) 0.0401(4) 0.0309(14) Uani 1 d . . . .
H450 H 0.5025 0.3657 0.0725 0.037 Uiso 1 calc . . R .
C451 C 0.5090(3) 0.38803(8) -0.0131(4) 0.0334(14) Uani 1 d . . . .
H451 H 0.5507 0.3878 -0.0176 0.040 Uiso 1 calc . . R .
C452 C 0.4774(3) 0.40192(7) -0.0620(4) 0.0278(13) Uani 1 d . . . .
H452 H 0.4981 0.4111 -0.0978 0.033 Uiso 1 calc . . R .
B1 B 0.1825(3) 0.03340(9) 0.1073(5) 0.0314(15) Uiso 1 d . . . .
B2 B 0.2179(3) 0.14115(9) 0.0987(5) 0.0306(15) Uiso 1 d . . . .
B3 B 0.2148(3) 0.36470(9) 0.3554(5) 0.0333(16) Uiso 1 d . . . .
B4 B 0.1956(3) 0.48014(10) 0.4372(6) 0.0379(17) Uiso 1 d . . . .
B5 B 0.5214(3) 0.39446(11) 0.2992(6) 0.0431(19) Uiso 1 d . . . .
B6 B 0.3931(3) 0.19820(8) 0.7045(5) 0.0275(14) Uiso 1 d . . . .
B7 B 0.0227(3) 0.27267(10) -0.2485(6) 0.0375(17) Uiso 1 d . . . .
B8 B 0.4176(3) 0.30557(9) -0.2047(5) 0.0287(15) Uiso 1 d . . . .
B9 B -0.0025(3) 0.43437(9) -0.1548(5) 0.0305(15) Uiso 1 d . . . .
O10 O 0.1709(2) -0.01340(5) 0.0919(4) 0.0580(14) Uani 1 d . . . .
O11 O 0.16401(19) 0.01524(5) 0.1449(3) 0.0378(10) Uani 1 d . . . .
O12 O 0.21503(18) 0.02973(5) 0.0134(3) 0.0334(10) Uani 1 d . . . .
O20 O 0.0893(2) 0.06992(5) 0.1473(3) 0.0454(12) Uani 1 d . . . .
O21 O 0.12814(19) 0.04422(5) 0.0872(3) 0.0352(10) Uani 1 d . . . .
O22 O 0.21524(18) 0.04371(5) 0.1802(3) 0.0338(10) Uani 1 d . . . .
O30 O 0.22962(18) 0.10263(5) 0.2522(3) 0.0381(10) Uani 1 d . . . .
O31 O 0.25006(17) 0.12833(5) 0.1693(3) 0.0345(10) Uani 1 d . . . .
O32 O 0.16198(18) 0.13264(6) 0.0818(3) 0.0427(11) Uani 1 d . . . .
O40 O 0.2417(2) 0.18750(5) 0.1257(4) 0.0551(13) Uani 1 d . . . .
O41 O 0.21282(19) 0.15896(6) 0.1545(3) 0.0401(11) Uani 1 d . . . .
O42 O 0.2492(2) 0.14526(5) 0.0074(3) 0.0400(11) Uani 1 d . . . .
O50 O 0.23801(19) 0.31934(5) 0.2979(4) 0.0429(11) Uani 1 d . . . .
O51 O 0.21040(18) 0.34825(5) 0.2879(3) 0.0346(9) Uani 1 d . . . .
O52 O 0.24129(18) 0.35831(5) 0.4478(3) 0.0329(10) Uani 1 d . . . .
O60 O 0.2407(2) 0.40601(5) 0.2325(3) 0.0484(12) Uani 1 d . . . .
O61 O 0.25229(17) 0.37824(5) 0.2975(3) 0.0332(10) Uani 1 d . . . .
O62 O 0.16100(18) 0.37394(5) 0.3725(3) 0.0357(10) Uani 1 d . . . .
O70 O 0.1305(2) 0.43836(6) 0.3871(3) 0.0466(11) Uani 1 d . . . .
O71 O 0.14958(19) 0.46603(6) 0.4513(3) 0.0398(10) Uani 1 d . . . .
O72 O 0.23400(18) 0.47309(5) 0.3596(3) 0.0363(10) Uani 1 d . . . .
O80 O 0.1602(2) 0.52581(6) 0.4627(3) 0.0532(13) Uani 1 d . . . .
O81 O 0.1659(2) 0.49742(5) 0.4042(3) 0.0419(11) Uani 1 d . . . .
O82 O 0.2254(2) 0.48492(5) 0.5308(3) 0.0427(11) Uani 1 d . . . .
O90 O 0.6675(2) 0.40404(6) 0.2484(4) 0.0556(13) Uani 1 d . . . .
O91 O 0.5741(2) 0.40569(6) 0.3027(3) 0.0462(11) Uani 1 d . . . .
O92 O 0.5396(2) 0.37814(6) 0.2469(4) 0.0484(12) Uani 1 d . . . .
O100 O 0.4271(2) 0.39887(7) 0.5094(4) 0.0675(15) Uani 1 d . . . .
O101 O 0.5018(2) 0.39049(6) 0.4058(4) 0.0503(12) Uani 1 d . . . .
O102 O 0.4719(2) 0.40365(6) 0.2540(3) 0.0489(12) Uani 1 d . . . .
O110 O 0.37906(19) 0.15283(5) 0.6440(3) 0.0413(11) Uani 1 d . . . .
O111 O 0.35849(16) 0.18184(4) 0.6759(3) 0.0278(9) Uani 1 d . . . .
O112 O 0.45148(16) 0.19220(5) 0.7201(3) 0.0294(9) Uani 1 d . . . .
O120 O 0.34559(19) 0.23855(5) 0.5913(3) 0.0401(10) Uani 1 d . . . .
O121 O 0.38687(16) 0.21144(4) 0.6173(3) 0.0266(8) Uani 1 d . . . .
O122 O 0.37023(16) 0.20837(4) 0.7913(3) 0.0263(8) Uani 1 d . . . .
O130 O 0.0815(2) 0.26906(8) -0.4954(3) 0.0625(15) Uani 1 d . . . .
O131 O 0.06554(18) 0.27748(6) -0.3319(3) 0.0407(11) Uani 1 d . . . .
O132 O -0.02363(18) 0.26340(6) -0.3018(3) 0.0401(10) Uani 1 d . . . .
O140 O 0.08033(18) 0.26218(5) -0.0082(3) 0.0364(10) Uani 1 d . . . .
O141 O 0.05383(17) 0.26074(5) -0.1734(3) 0.0311(9) Uani 1 d . . . .
O142 O 0.00502(19) 0.28822(6) -0.1905(3) 0.0400(10) Uani 1 d . . . .
O150 O 0.34551(17) 0.26587(5) -0.1352(3) 0.0310(9) Uani 1 d . . . .
O151 O 0.39652(17) 0.29154(5) -0.1291(3) 0.0299(9) Uani 1 d . . . .
O152 O 0.40083(17) 0.29842(5) -0.3026(3) 0.0282(9) Uani 1 d . . . .
O160 O 0.4165(2) 0.35105(5) -0.1394(3) 0.0475(12) Uani 1 d . . . .
O161 O 0.38842(16) 0.32313(5) -0.1788(3) 0.0290(9) Uani 1 d . . . .
O162 O 0.47945(16) 0.30913(5) -0.1956(3) 0.0282(9) Uani 1 d . . . .
O170 O -0.0962(2) 0.41975(6) 0.0399(3) 0.0438(11) Uani 1 d . . . .
O171 O -0.02582(17) 0.42082(5) -0.0793(3) 0.0318(9) Uani 1 d . . . .
O172 O -0.03955(18) 0.44971(6) -0.1433(3) 0.0383(10) Uani 1 d . . . .
O180 O 0.14937(19) 0.43116(6) -0.1890(3) 0.0446(11) Uani 1 d . . . .
O181 O 0.06029(18) 0.43822(5) -0.1274(3) 0.0387(10) Uani 1 d . . . .
O182 O 0.00139(18) 0.42660(5) -0.2563(3) 0.0360(10) Uani 1 d . . . .
C11 C 0.1795(3) 0.00268(8) 0.0796(5) 0.0373(15) Uani 1 d . . . .
C12 C 0.2070(3) 0.01115(7) -0.0142(5) 0.0376(15) Uani 1 d . . . .
H12 H 0.2462 0.0055 -0.0268 0.045 Uiso 1 calc . . R .
C13 C 0.1693(3) 0.00920(7) -0.1094(5) 0.0354(14) Uani 1 d . . . .
C14 C 0.1136(3) 0.01660(7) -0.1130(5) 0.0299(13) Uani 1 d . . . .
H14 H 0.0983 0.0227 -0.0547 0.036 Uiso 1 calc . . R .
C15 C 0.0795(3) 0.01525(7) -0.2017(5) 0.0391(15) Uani 1 d . . . .
H15 H 0.0410 0.0202 -0.2036 0.047 Uiso 1 calc . . R .
C16 C 0.1023(3) 0.00667(8) -0.2861(5) 0.0401(16) Uani 1 d . . . .
H16 H 0.0792 0.0056 -0.3465 0.048 Uiso 1 calc . . R .
C17 C 0.1580(3) -0.00043(8) -0.2844(5) 0.0424(17) Uani 1 d . . . .
H17 H 0.1735 -0.0061 -0.3438 0.051 Uiso 1 calc . . R .
C18 C 0.1915(3) 0.00061(8) -0.1969(5) 0.0383(15) Uani 1 d . . . .
H18 H 0.2298 -0.0045 -0.1957 0.046 Uiso 1 calc . . R .
C21 C 0.1264(3) 0.05850(7) 0.1481(4) 0.0320(14) Uani 1 d . . . .
C22 C 0.1796(3) 0.05800(7) 0.2187(4) 0.0298(13) Uani 1 d . . . U
H22 H 0.2016 0.0696 0.2123 0.036 Uiso 1 calc . . R .
C23 C 0.1614(3) 0.05538(8) 0.3299(4) 0.0362(15) Uani 1 d . . . .
C24 C 0.1566(3) 0.03815(10) 0.3700(5) 0.0492(18) Uani 1 d . . . .
H24 H 0.1664 0.0280 0.3293 0.059 Uiso 1 calc . . R .
C25 C 0.1371(3) 0.03587(10) 0.4717(5) 0.0539(19) Uani 1 d . . . .
H25 H 0.1343 0.0241 0.5005 0.065 Uiso 1 calc . . R .
C26 C 0.1219(3) 0.05118(11) 0.5305(5) 0.0536(19) Uani 1 d . . . .
H26 H 0.1086 0.0497 0.5990 0.064 Uiso 1 calc . . R .
C27 C 0.1259(3) 0.06790(11) 0.4905(5) 0.0527(19) Uani 1 d . . . .
H27 H 0.1144 0.0781 0.5300 0.063 Uiso 1 calc . . R .
C28 C 0.1469(3) 0.07024(9) 0.3910(5) 0.0471(17) Uani 1 d . . . .
H28 H 0.1514 0.0821 0.3644 0.057 Uiso 1 calc . . R .
C31 C 0.2149(3) 0.11519(7) 0.1972(5) 0.0342(15) Uani 1 d . . . .
C32 C 0.1541(3) 0.11854(9) 0.1510(5) 0.0385(15) Uani 1 d . . . .
H32 H 0.1420 0.1075 0.1119 0.046 Uiso 1 calc . . R .
C33 C 0.1088(3) 0.12207(8) 0.2326(5) 0.0376(15) Uani 1 d . . . .
C34 C 0.1025(3) 0.13967(9) 0.2720(5) 0.0451(17) Uani 1 d . . . .
H34 H 0.1265 0.1491 0.2462 0.054 Uiso 1 calc . . R .
C35 C 0.0621(3) 0.14328(8) 0.3474(5) 0.0397(16) Uani 1 d . . . .
H35 H 0.0568 0.1553 0.3711 0.048 Uiso 1 calc . . R .
C36 C 0.0298(3) 0.12955(9) 0.3879(5) 0.0459(17) Uani 1 d . . . .
H36 H 0.0033 0.1318 0.4427 0.055 Uiso 1 calc . . R .
C37 C 0.0359(3) 0.11194(9) 0.3480(6) 0.0503(18) Uani 1 d . . . .
H37 H 0.0123 0.1024 0.3740 0.060 Uiso 1 calc . . R .
C38 C 0.0757(3) 0.10860(9) 0.2726(6) 0.0476(18) Uani 1 d . . . .
H38 H 0.0802 0.0967 0.2475 0.057 Uiso 1 calc . . R .
C41 C 0.2411(3) 0.17187(9) 0.1012(5) 0.0456(16) Uani 1 d . . . .
C42 C 0.2714(3) 0.16309(8) 0.0103(5) 0.0410(16) Uani 1 d . . . .
H42 H 0.2595 0.1695 -0.0538 0.049 Uiso 1 calc . . R .
C43 C 0.3366(3) 0.16382(7) 0.0206(5) 0.0384(16) Uani 1 d . . . .
C44 C 0.3649(3) 0.15420(8) 0.0973(5) 0.0388(15) Uani 1 d . . . .
H44 H 0.3426 0.1470 0.1434 0.047 Uiso 1 calc . . R .
C45 C 0.4254(3) 0.15502(8) 0.1072(5) 0.0407(16) Uani 1 d . . . .
H45 H 0.4443 0.1487 0.1613 0.049 Uiso 1 calc . . R .
C46 C 0.4583(3) 0.16489(8) 0.0392(5) 0.0416(16) Uani 1 d . . . .
H46 H 0.4999 0.1652 0.0454 0.050 Uiso 1 calc . . R .
C47 C 0.4311(3) 0.17429(8) -0.0375(5) 0.0453(18) Uani 1 d . . . .
H47 H 0.4540 0.1811 -0.0842 0.054 Uiso 1 calc . . R .
C48 C 0.3703(3) 0.17395(7) -0.0479(5) 0.0426(17) Uani 1 d . . . .
H48 H 0.3518 0.1806 -0.1012 0.051 Uiso 1 calc . . R .
C51 C 0.2362(3) 0.33485(7) 0.3317(5) 0.0316(14) Uani 1 d . . . .
C52 C 0.2637(3) 0.34043(7) 0.4338(4) 0.0344(14) Uani 1 d . . . .
H52 H 0.2477 0.3325 0.4892 0.041 Uiso 1 calc . . R .
C53 C 0.3288(3) 0.33950(7) 0.4361(4) 0.0270(13) Uani 1 d . . . .
C54 C 0.3619(3) 0.35000(7) 0.3665(4) 0.0327(14) Uani 1 d . . . .
H54 H 0.3422 0.3576 0.3193 0.039 Uiso 1 calc . . R .
C55 C 0.4236(3) 0.34927(8) 0.3662(5) 0.0387(15) Uani 1 d . . . .
H55 H 0.4458 0.3561 0.3185 0.046 Uiso 1 calc . . R .
C56 C 0.4513(3) 0.33818(8) 0.4381(5) 0.0360(15) Uani 1 d . . . .
H56 H 0.4930 0.3374 0.4388 0.043 Uiso 1 calc . . R .
C57 C 0.4190(3) 0.32847(8) 0.5077(5) 0.0390(16) Uani 1 d . . . .
H57 H 0.4385 0.3214 0.5581 0.047 Uiso 1 calc . . R .
C58 C 0.3581(3) 0.32892(7) 0.5048(4) 0.0314(13) Uani 1 d . . . .
H58 H 0.3363 0.3217 0.5516 0.038 Uiso 1 calc . . R .
C61 C 0.2213(3) 0.39295(8) 0.2750(5) 0.0382(16) Uani 1 d . . . .
C62 C 0.1584(3) 0.38987(8) 0.3144(4) 0.0396(16) Uani 1 d . . . .
H62 H 0.1470 0.4001 0.3600 0.048 Uiso 1 calc . . R .
C63 C 0.1155(3) 0.38881(8) 0.2247(5) 0.0371(15) Uani 1 d . . . .
C64 C 0.0965(3) 0.37242(10) 0.1909(5) 0.0505(18) Uani 1 d . . . .
H64 H 0.1106 0.3617 0.2220 0.061 Uiso 1 calc . . R .
C65 C 0.0560(3) 0.37145(10) 0.1097(5) 0.0511(18) Uani 1 d . . . .
H65 H 0.0423 0.3600 0.0869 0.061 Uiso 1 calc . . R .
C66 C 0.0360(3) 0.38696(11) 0.0631(5) 0.060(2) Uani 1 d . . . .
H66 H 0.0083 0.3863 0.0088 0.072 Uiso 1 calc . . R .
C67 C 0.0573(3) 0.40380(10) 0.0973(5) 0.058(2) Uani 1 d . . . .
H67 H 0.0456 0.4147 0.0645 0.069 Uiso 1 calc . . R .
C68 C 0.0946(3) 0.40411(9) 0.1780(5) 0.054(2) Uani 1 d . . . .
H68 H 0.1070 0.4155 0.2036 0.064 Uiso 1 calc . . R .
C71 C 0.1575(3) 0.45250(9) 0.3887(5) 0.0415(16) Uani 1 d . . . .
C72 C 0.2095(3) 0.45740(8) 0.3179(4) 0.0331(14) Uani 1 d . . . .
H72 H 0.2393 0.4475 0.3199 0.040 Uiso 1 calc . . R .
C73 C 0.1876(3) 0.45976(7) 0.2084(5) 0.0322(14) Uani 1 d . . . .
C74 C 0.1659(3) 0.47653(8) 0.1767(5) 0.0393(16) Uani 1 d . . . .
H74 H 0.1642 0.4864 0.2232 0.047 Uiso 1 calc . . R .
C75 C 0.1468(3) 0.47852(8) 0.0766(5) 0.0420(16) Uani 1 d . . . .
H75 H 0.1324 0.4899 0.0550 0.050 Uiso 1 calc . . R .
C76 C 0.1479(3) 0.46486(9) 0.0090(5) 0.0486(18) Uani 1 d . . . .
H76 H 0.1348 0.4667 -0.0593 0.058 Uiso 1 calc . . R .
C77 C 0.1686(4) 0.44786(9) 0.0403(5) 0.055(2) Uani 1 d . . . .
H77 H 0.1686 0.4380 -0.0060 0.066 Uiso 1 calc . . R .
C78 C 0.1891(3) 0.44573(8) 0.1397(5) 0.0468(18) Uani 1 d . . . .
H78 H 0.2043 0.4344 0.1607 0.056 Uiso 1 calc . . R .
C81 C 0.1744(3) 0.51018(8) 0.4716(5) 0.0438(17) Uani 1 d . . . .
C82 C 0.2082(3) 0.50227(8) 0.5641(5) 0.0417(17) Uani 1 d . . . .
H82 H 0.2442 0.5097 0.5765 0.050 Uiso 1 calc . . R .
C83 C 0.1722(3) 0.50194(8) 0.6598(5) 0.0395(16) Uani 1 d . . . .
C84 C 0.1203(4) 0.49209(11) 0.6631(5) 0.061(2) Uani 1 d . . . .
H84 H 0.1079 0.4854 0.6048 0.074 Uiso 1 calc . . R .
C85 C 0.0863(4) 0.49195(11) 0.7520(5) 0.060(2) Uani 1 d . . . .
H85 H 0.0507 0.4852 0.7535 0.072 Uiso 1 calc . . R .
C86 C 0.1032(4) 0.50122(11) 0.8358(5) 0.056(2) Uani 1 d . . . .
H86 H 0.0793 0.5011 0.8954 0.068 Uiso 1 calc . . R .
C87 C 0.1544(4) 0.51068(9) 0.8357(5) 0.056(2) Uani 1 d . . . .
H87 H 0.1664 0.5170 0.8953 0.067 Uiso 1 calc . . R .
C88 C 0.1894(3) 0.51101(8) 0.7466(5) 0.0455(18) Uani 1 d . . . .
H88 H 0.2253 0.5176 0.7466 0.055 Uiso 1 calc . . R .
C91 C 0.6192(3) 0.39757(9) 0.2574(5) 0.0431(17) Uani 1 d . . . .
C92 C 0.6000(3) 0.37891(8) 0.2232(5) 0.0432(17) Uani 1 d . . . .
H92 H 0.6048 0.3780 0.1472 0.052 Uiso 1 calc . . R .
C93 C 0.6357(3) 0.36421(8) 0.2733(5) 0.0375(15) Uani 1 d . . . .
C94 C 0.6136(3) 0.35444(9) 0.3536(5) 0.0484(18) Uani 1 d . . . .
H94 H 0.5748 0.3566 0.3773 0.058 Uiso 1 calc . . R .
C95 C 0.6482(4) 0.34119(9) 0.4005(6) 0.058(2) Uani 1 d . . . .
H95 H 0.6322 0.3341 0.4545 0.069 Uiso 1 calc . . R .
C96 C 0.7046(4) 0.33832(10) 0.3698(6) 0.062(2) Uani 1 d . . . .
H96 H 0.7281 0.3296 0.4037 0.075 Uiso 1 calc . . R .
C97 C 0.7282(4) 0.34833(10) 0.2876(6) 0.065(2) Uani 1 d . . . .
H97 H 0.7671 0.3462 0.2644 0.078 Uiso 1 calc . . R .
C98 C 0.6933(3) 0.36129(9) 0.2415(6) 0.0499(18) Uani 1 d . . . .
H98 H 0.7090 0.3683 0.1871 0.060 Uiso 1 calc . . R .
C101 C 0.4512(3) 0.39847(10) 0.4253(6) 0.0527(19) Uani 1 d . . . .
C102 C 0.4276(3) 0.40795(10) 0.3286(5) 0.0488(18) Uani 1 d . . . .
H102 H 0.3888 0.4028 0.3080 0.059 Uiso 1 calc . . R .
C103 C 0.4219(3) 0.42759(10) 0.3531(5) 0.0486(18) Uani 1 d . . . .
C104 C 0.4700(3) 0.43913(10) 0.3488(6) 0.0511(19) Uani 1 d . . . .
H104 H 0.5067 0.4350 0.3235 0.061 Uiso 1 calc . . R .
C105 C 0.4631(3) 0.45665(10) 0.3820(6) 0.057(2) Uani 1 d . . . .
H105 H 0.4953 0.4648 0.3777 0.069 Uiso 1 calc . . R .
C106 C 0.4107(3) 0.46260(11) 0.4212(6) 0.057(2) Uani 1 d . . . .
H106 H 0.4078 0.4745 0.4470 0.069 Uiso 1 calc . . R .
C107 C 0.3625(4) 0.45150(12) 0.4237(6) 0.072(2) Uani 1 d . . . .
H107 H 0.3257 0.4559 0.4474 0.086 Uiso 1 calc . . R .
C108 C 0.3684(3) 0.43358(10) 0.3907(6) 0.057(2) Uani 1 d . . . .
H108 H 0.3358 0.4256 0.3941 0.068 Uiso 1 calc . . R .
C111 C 0.3941(3) 0.16777(8) 0.6660(4) 0.0316(14) Uani 1 d . . . .
C112 C 0.4573(3) 0.17430(7) 0.6849(4) 0.0316(14) Uani 1 d . . . .
H112 H 0.4750 0.1668 0.7408 0.038 Uiso 1 calc . . R .
C113 C 0.4958(2) 0.17292(7) 0.5916(4) 0.0286(13) Uani 1 d . . . .
C114 C 0.4813(3) 0.18266(7) 0.5015(5) 0.0320(14) Uani 1 d . . . .
H114 H 0.4463 0.1896 0.4997 0.038 Uiso 1 calc . . R .
C115 C 0.5170(3) 0.18217(7) 0.4171(5) 0.0372(15) Uani 1 d . . . .
H115 H 0.5071 0.1890 0.3579 0.045 Uiso 1 calc . . R .
C116 C 0.5674(3) 0.17175(7) 0.4179(5) 0.0385(16) Uani 1 d . . . .
H116 H 0.5918 0.1713 0.3590 0.046 Uiso 1 calc . . R .
C117 C 0.5827(3) 0.16182(8) 0.5063(5) 0.0378(16) Uani 1 d . . . .
H117 H 0.6173 0.1547 0.5073 0.045 Uiso 1 calc . . R .
C118 C 0.5466(3) 0.16258(8) 0.5914(5) 0.0364(15) Uani 1 d . . . .
H118 H 0.5568 0.1559 0.6509 0.044 Uiso 1 calc . . R .
C121 C 0.3564(2) 0.22591(7) 0.6459(4) 0.0273(13) Uani 1 d . . . .
C122 C 0.3395(3) 0.22377(7) 0.7593(4) 0.0287(13) Uani 1 d . . . .
H122 H 0.3545 0.2344 0.7982 0.034 Uiso 1 calc . . R .
C123 C 0.2739(2) 0.22227(7) 0.7761(4) 0.0264(12) Uani 1 d . . . .
C124 C 0.2475(3) 0.20540(8) 0.7824(5) 0.0391(15) Uani 1 d . . . .
H124 H 0.2706 0.1948 0.7771 0.047 Uiso 1 calc . . R .
C125 C 0.1862(3) 0.20412(10) 0.7967(6) 0.0488(18) Uani 1 d . . . .
H125 H 0.1677 0.1926 0.7985 0.059 Uiso 1 calc . . R .
C126 C 0.1533(3) 0.21966(9) 0.8079(5) 0.0408(16) Uani 1 d . . . .
H126 H 0.1124 0.2189 0.8218 0.049 Uiso 1 calc . . R .
C127 C 0.1795(3) 0.23622(9) 0.7991(5) 0.0389(15) Uani 1 d . . . .
H127 H 0.1564 0.2469 0.8026 0.047 Uiso 1 calc . . R .
C128 C 0.2387(2) 0.23739(8) 0.7854(5) 0.0327(13) Uani 1 d . . . .
H128 H 0.2565 0.2490 0.7821 0.039 Uiso 1 calc . . R .
C131 C 0.0516(3) 0.26930(9) -0.4183(5) 0.0462(18) Uani 1 d . . . .
C132 C -0.0072(3) 0.25915(10) -0.4042(5) 0.0486(18) Uani 1 d . . . .
H132 H -0.0371 0.2643 -0.4523 0.058 Uiso 1 calc . . R .
C133 C 0.0021(3) 0.24002(9) -0.4292(5) 0.0363(15) Uani 1 d . . . .
C134 C 0.0240(3) 0.22823(9) -0.3568(5) 0.0436(17) Uani 1 d . . . .
H134 H 0.0295 0.2322 -0.2882 0.052 Uiso 1 calc . . R .
C135 C 0.0380(3) 0.21073(10) -0.3833(5) 0.0529(19) Uani 1 d . . . .
H135 H 0.0527 0.2027 -0.3327 0.063 Uiso 1 calc . . R .
C136 C 0.0307(3) 0.20477(11) -0.4834(6) 0.057(2) Uani 1 d . . . .
H136 H 0.0407 0.1928 -0.5018 0.069 Uiso 1 calc . . R .
C137 C 0.0090(3) 0.21635(12) -0.5548(6) 0.061(2) Uani 1 d . . . .
H137 H 0.0038 0.2124 -0.6234 0.073 Uiso 1 calc . . R .
C138 C -0.0055(3) 0.23401(11) -0.5275(5) 0.053(2) Uani 1 d . . . .
H138 H -0.0210 0.2420 -0.5778 0.064 Uiso 1 calc . . R .
C141 C 0.0564(2) 0.26858(7) -0.0831(5) 0.0304(14) Uani 1 d . . . .
C142 C 0.0264(3) 0.28660(8) -0.0906(5) 0.0377(15) Uani 1 d . . . .
H142 H -0.0081 0.2865 -0.0431 0.045 Uiso 1 calc . . R .
C143 C 0.0671(3) 0.30173(8) -0.0570(5) 0.0399(16) Uani 1 d . . . .
C144 C 0.0968(3) 0.31175(9) -0.1292(5) 0.0453(17) Uani 1 d . . . .
H144 H 0.0907 0.3095 -0.2000 0.054 Uiso 1 calc . . R .
C145 C 0.1361(3) 0.32529(9) -0.0989(6) 0.0562(19) Uani 1 d . . . .
H145 H 0.1550 0.3325 -0.1492 0.067 Uiso 1 calc . . R .
C146 C 0.1473(3) 0.32819(9) 0.0025(6) 0.0565(19) Uani 1 d . . . .
H146 H 0.1753 0.3370 0.0225 0.068 Uiso 1 calc . . R .
C147 C 0.1175(4) 0.31815(9) 0.0769(6) 0.060(2) Uani 1 d . . . .
H147 H 0.1247 0.3203 0.1475 0.072 Uiso 1 calc . . R .
C148 C 0.0771(3) 0.30497(9) 0.0468(5) 0.0463(17) Uani 1 d . . . .
H148 H 0.0564 0.2982 0.0971 0.056 Uiso 1 calc . . R .
C151 C 0.3668(2) 0.27886(7) -0.1756(4) 0.0240(12) Uani 1 d . . . .
C152 C 0.3628(2) 0.28383(6) -0.2910(4) 0.0228(12) Uani 1 d . . . .
H152 H 0.3777 0.2735 -0.3327 0.027 Uiso 1 calc . . R .
C153 C 0.3005(2) 0.28811(7) -0.3236(4) 0.0233(12) Uani 1 d . . . .
C154 C 0.2767(2) 0.30485(7) -0.3040(4) 0.0286(13) Uani 1 d . . . .
H154 H 0.2993 0.3137 -0.2690 0.034 Uiso 1 calc . . R .
C155 C 0.2192(2) 0.30888(7) -0.3356(4) 0.0267(13) Uani 1 d . . . .
H155 H 0.2028 0.3204 -0.3210 0.032 Uiso 1 calc . . R .
C156 C 0.1866(3) 0.29638(8) -0.3869(4) 0.0335(14) Uani 1 d . . . .
H156 H 0.1481 0.2993 -0.4096 0.040 Uiso 1 calc . . R .
C157 C 0.2099(3) 0.27943(8) -0.4061(5) 0.0401(15) Uani 1 d . . . .
H157 H 0.1871 0.2707 -0.4412 0.048 Uiso 1 calc . . R .
C158 C 0.2661(3) 0.27527(7) -0.3743(4) 0.0324(13) Uani 1 d . . . .
H158 H 0.2816 0.2636 -0.3870 0.039 Uiso 1 calc . . R .
C161 C 0.4278(3) 0.33556(7) -0.1558(4) 0.0288(13) Uani 1 d . . . .
C162 C 0.4894(3) 0.32678(7) -0.1555(4) 0.0283(13) Uani 1 d . . . .
H162 H 0.5162 0.3336 -0.2023 0.034 Uiso 1 calc . . R .
C163 C 0.5150(2) 0.32649(7) -0.0485(4) 0.0247(12) Uani 1 d . . . U
C164 C 0.4879(3) 0.31720(8) 0.0282(4) 0.0317(14) Uani 1 d . . . .
H164 H 0.4528 0.3107 0.0142 0.038 Uiso 1 calc . . R .
C165 C 0.5112(3) 0.31706(9) 0.1264(5) 0.0455(17) Uani 1 d . . . .
H165 H 0.4926 0.3103 0.1788 0.055 Uiso 1 calc . . R .
C166 C 0.5617(3) 0.32684(9) 0.1480(5) 0.0453(17) Uani 1 d . . . .
H166 H 0.5772 0.3272 0.2156 0.054 Uiso 1 calc . . R .
C167 C 0.5885(3) 0.33589(8) 0.0707(5) 0.0424(17) Uani 1 d . . . .
H167 H 0.6240 0.3422 0.0843 0.051 Uiso 1 calc . . R .
C168 C 0.5658(3) 0.33616(8) -0.0268(5) 0.0394(16) Uani 1 d . . . .
H168 H 0.5847 0.3429 -0.0791 0.047 Uiso 1 calc . . R .
C171 C -0.0704(3) 0.42750(8) -0.0281(5) 0.0341(14) Uani 1 d . . . .
C172 C -0.0809(3) 0.44671(8) -0.0650(5) 0.0370(15) Uani 1 d . . . .
H172 H -0.1212 0.4474 -0.0956 0.044 Uiso 1 calc . . R .
C173 C -0.0779(3) 0.45973(8) 0.0228(5) 0.0372(15) Uani 1 d . . . .
C174 C -0.0246(3) 0.46782(8) 0.0474(5) 0.0439(17) Uani 1 d . . . .
H174 H 0.0087 0.4661 0.0048 0.053 Uiso 1 calc . . R .
C175 C -0.0201(4) 0.47861(9) 0.1355(6) 0.058(2) Uani 1 d . . . .
H175 H 0.0161 0.4843 0.1521 0.069 Uiso 1 calc . . R .
C176 C -0.0688(4) 0.48094(9) 0.1979(6) 0.057(2) Uani 1 d . . . .
H176 H -0.0654 0.4880 0.2581 0.068 Uiso 1 calc . . R .
C177 C -0.1217(4) 0.47320(9) 0.1745(6) 0.057(2) Uani 1 d . . . .
H177 H -0.1548 0.4749 0.2177 0.068 Uiso 1 calc . . R .
C178 C -0.1263(3) 0.46247(9) 0.0843(5) 0.0475(17) Uani 1 d . . . .
H178 H -0.1629 0.4572 0.0665 0.057 Uiso 1 calc . . R .
C181 C 0.0965(3) 0.43167(8) -0.1962(5) 0.0382(15) Uani 1 d . . . .
C182 C 0.0608(3) 0.42341(8) -0.2817(5) 0.0377(15) Uani 1 d . . . .
H182 H 0.0701 0.4297 -0.3473 0.045 Uiso 1 calc . . R .
C183 C 0.0770(3) 0.40368(8) -0.2917(5) 0.0377(15) Uani 1 d . . . .
C184 C 0.0575(3) 0.39098(9) -0.2193(5) 0.0466(17) Uani 1 d . . . .
H184 H 0.0304 0.3945 -0.1677 0.056 Uiso 1 calc . . R .
C185 C 0.0772(4) 0.37353(10) -0.2227(6) 0.060(2) Uani 1 d . . . .
H185 H 0.0627 0.3650 -0.1747 0.072 Uiso 1 calc . . R .
C186 C 0.1176(3) 0.36827(10) -0.2944(6) 0.054(2) Uani 1 d . . . .
H186 H 0.1326 0.3563 -0.2940 0.065 Uiso 1 calc . . R .
C187 C 0.1363(3) 0.38052(12) -0.3677(6) 0.063(2) Uani 1 d . . . .
H187 H 0.1638 0.3769 -0.4184 0.075 Uiso 1 calc . . R .
C188 C 0.1154(3) 0.39783(10) -0.3670(5) 0.0505(18) Uani 1 d . . . .
H188 H 0.1274 0.4060 -0.4191 0.061 Uiso 1 calc . . R .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
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
Co1 N20 1.941(4) . ?
Co1 N21 1.945(4) . ?
Co1 N22 1.947(4) . ?
Co1 N23 1.948(4) . ?
Co1 N24 1.938(4) . ?
Co1 N25 1.928(4) . ?
N20 C201 1.334(6) . ?
N20 C205 1.352(7) . ?
N21 C209 1.366(7) . ?
N21 C212 1.338(6) . ?
N22 C221 1.339(7) . ?
N22 C225 1.366(6) . ?
N23 C229 1.343(6) . ?
N23 C232 1.339(7) . ?
N24 C241 1.333(7) . ?
N24 C245 1.355(6) . ?
N25 C249 1.366(7) . ?
N25 C252 1.340(7) . ?
C201 C202 1.403(8) . ?
C202 C203 1.346(8) . ?
C203 C204 1.413(8) . ?
C204 C205 1.391(7) . ?
C204 C206 1.442(8) . ?
C205 C209 1.424(7) . ?
C206 C207 1.351(8) . ?
C207 C208 1.440(8) . ?
C208 C209 1.383(7) . ?
C208 C210 1.427(8) . ?
C210 C211 1.358(8) . ?
C211 C212 1.381(7) . ?
C221 C222 1.413(8) . ?
C222 C223 1.358(8) . ?
C223 C224 1.401(8) . ?
C224 C225 1.382(7) . ?
C224 C226 1.464(8) . ?
C225 C229 1.431(7) . ?
C226 C227 1.333(8) . ?
C227 C228 1.424(8) . ?
C228 C229 1.409(7) . ?
C228 C230 1.393(8) . ?
C230 C231 1.368(8) . ?
C231 C232 1.410(8) . ?
C241 C242 1.404(7) . ?
C242 C243 1.377(8) . ?
C243 C244 1.386(8) . ?
C244 C245 1.395(7) . ?
C244 C246 1.438(8) . ?
C245 C249 1.413(7) . ?
C246 C247 1.355(9) . ?
C247 C248 1.455(8) . ?
C248 C249 1.371(7) . ?
C248 C250 1.427(9) . ?
C250 C251 1.359(8) . ?
C251 C252 1.406(7) . ?
Co2 N30 1.929(5) . ?
Co2 N31 1.933(4) . ?
Co2 N32 1.941(4) . ?
Co2 N33 1.950(5) . ?
Co2 N34 1.946(4) . ?
Co2 N35 1.950(4) . ?
N30 C301 1.333(7) . ?
N30 C305 1.369(7) . ?
N31 C309 1.346(7) . ?
N31 C312 1.341(7) . ?
N32 C321 1.338(7) . ?
N32 C325 1.349(7) . ?
N33 C329 1.377(7) . ?
N33 C332 1.324(8) . ?
N34 C341 1.320(7) . ?
N34 C345 1.369(6) . ?
N35 C349 1.361(7) . ?
N35 C352 1.326(7) . ?
C301 C302 1.388(9) . ?
C302 C303 1.363(9) . ?
C303 C304 1.421(9) . ?
C304 C305 1.381(8) . ?
C304 C306 1.439(9) . ?
C305 C309 1.408(8) . ?
C306 C307 1.365(10) . ?
C307 C308 1.422(9) . ?
C308 C309 1.402(7) . ?
C308 C310 1.410(9) . ?
C310 C311 1.367(9) . ?
C311 C312 1.395(8) . ?
C321 C322 1.405(8) . ?
C322 C323 1.357(9) . ?
C323 C324 1.393(10) . ?
C324 C325 1.414(8) . ?
C324 C326 1.417(9) . ?
C325 C329 1.407(9) . ?
C326 C327 1.331(11) . ?
C327 C328 1.437(9) . ?
C328 C329 1.392(8) . ?
C328 C330 1.383(10) . ?
C330 C331 1.371(9) . ?
C331 C332 1.410(9) . ?
C341 C342 1.418(8) . ?
C342 C343 1.336(9) . ?
C343 C344 1.397(8) . ?
C344 C345 1.405(8) . ?
C344 C346 1.424(8) . ?
C345 C349 1.421(7) . ?
C346 C347 1.340(8) . ?
C347 C348 1.447(9) . ?
C348 C349 1.385(7) . ?
C348 C350 1.402(8) . ?
C350 C351 1.360(9) . ?
C351 C352 1.395(8) . ?
Co3 N40 1.946(4) . ?
Co3 N41 1.941(5) . ?
Co3 N42 1.949(5) . ?
Co3 N43 1.940(4) . ?
Co3 N44 1.952(5) . ?
Co3 N45 1.938(4) . ?
N40 C401 1.309(7) . ?
N40 C405 1.358(7) . ?
N41 C409 1.367(7) . ?
N41 C412 1.341(7) . ?
N42 C421 1.328(7) . ?
N42 C425 1.361(7) . ?
N43 C429 1.351(7) . ?
N43 C432 1.344(7) . ?
N44 C441 1.320(7) . ?
N44 C445 1.375(7) . ?
N45 C449 1.363(7) . ?
N45 C452 1.319(7) . ?
C401 C402 1.401(8) . ?
C402 C403 1.366(9) . ?
C403 C404 1.428(9) . ?
C404 C405 1.387(7) . ?
C404 C406 1.399(9) . ?
C405 C409 1.433(8) . ?
C406 C407 1.368(10) . ?
C407 C408 1.410(9) . ?
C408 C409 1.387(8) . ?
C408 C410 1.421(10) . ?
C410 C411 1.363(10) . ?
C411 C412 1.373(9) . ?
C421 C422 1.381(8) . ?
C422 C423 1.361(9) . ?
C423 C424 1.425(8) . ?
C424 C425 1.382(7) . ?
C424 C426 1.443(8) . ?
C425 C429 1.426(8) . ?
C426 C427 1.337(9) . ?
C427 C428 1.421(9) . ?
C428 C429 1.390(7) . ?
C428 C430 1.425(9) . ?
C430 C431 1.347(9) . ?
C431 C432 1.382(8) . ?
C441 C442 1.398(8) . ?
C442 C443 1.373(9) . ?
C443 C444 1.415(9) . ?
C444 C445 1.370(8) . ?
C444 C446 1.431(8) . ?
C445 C449 1.425(8) . ?
C446 C447 1.337(9) . ?
C447 C448 1.428(8) . ?
C448 C449 1.396(7) . ?
C448 C450 1.403(8) . ?
C450 C451 1.349(8) . ?
C451 C452 1.410(8) . ?
B1 O11 1.494(7) . ?
B1 O12 1.458(8) . ?
B1 O21 1.498(8) . ?
B1 O22 1.430(8) . ?
B2 O31 1.513(8) . ?
B2 O32 1.438(8) . ?
B2 O41 1.513(7) . ?
B2 O42 1.422(8) . ?
B3 O51 1.509(8) . ?
B3 O52 1.429(8) . ?
B3 O61 1.518(8) . ?
B3 O62 1.421(8) . ?
B4 O71 1.492(8) . ?
B4 O72 1.437(8) . ?
B4 O81 1.512(8) . ?
B4 O82 1.442(8) . ?
B5 O91 1.461(9) . ?
B5 O92 1.451(9) . ?
B5 O101 1.490(9) . ?
B5 O102 1.442(9) . ?
B6 O111 1.494(7) . ?
B6 O112 1.417(7) . ?
B6 O121 1.510(7) . ?
B6 O122 1.457(7) . ?
B7 O131 1.505(8) . ?
B7 O132 1.438(8) . ?
B7 O141 1.499(8) . ?
B7 O142 1.437(8) . ?
B8 O151 1.512(7) . ?
B8 O152 1.436(8) . ?
B8 O161 1.501(7) . ?
B8 O162 1.436(7) . ?
B9 O171 1.505(8) . ?
B9 O172 1.424(8) . ?
B9 O181 1.502(8) . ?
B9 O182 1.447(8) . ?
O10 C11 1.219(7) . ?
O11 C11 1.311(7) . ?
O12 C12 1.436(6) . ?
O20 C21 1.196(7) . ?
O21 C21 1.325(6) . ?
O22 C22 1.426(7) . ?
O30 C31 1.223(7) . ?
O31 C31 1.313(7) . ?
O32 C32 1.394(8) . ?
O40 C41 1.203(7) . ?
O41 C41 1.348(8) . ?
O42 C42 1.416(7) . ?
O50 C51 1.233(6) . ?
O51 C51 1.288(7) . ?
O52 C52 1.433(6) . ?
O60 C61 1.200(7) . ?
O61 C61 1.333(7) . ?
O62 C62 1.405(7) . ?
O70 C71 1.216(8) . ?
O71 C71 1.307(8) . ?
O72 C72 1.400(7) . ?
O80 C81 1.209(7) . ?
O81 C81 1.306(7) . ?
O82 C82 1.414(7) . ?
O90 C91 1.205(8) . ?
O91 C91 1.329(8) . ?
O92 C92 1.409(8) . ?
O100 C101 1.226(9) . ?
O101 C101 1.321(9) . ?
O102 C102 1.436(8) . ?
O110 C111 1.195(6) . ?
O111 C111 1.328(7) . ?
O112 C112 1.412(6) . ?
O120 C121 1.203(6) . ?
O121 C121 1.331(6) . ?
O122 C122 1.403(6) . ?
O130 C131 1.215(8) . ?
O131 C131 1.320(8) . ?
O132 C132 1.424(8) . ?
O140 C141 1.217(7) . ?
O141 C141 1.316(7) . ?
O142 C142 1.397(7) . ?
O150 C151 1.200(6) . ?
O151 C151 1.308(6) . ?
O152 C152 1.394(6) . ?
O160 C161 1.197(6) . ?
O161 C161 1.321(7) . ?
O162 C162 1.428(6) . ?
O170 C171 1.209(7) . ?
O171 C171 1.313(7) . ?
O172 C172 1.407(7) . ?
O180 C181 1.208(7) . ?
O181 C181 1.312(7) . ?
O182 C182 1.411(7) . ?
C11 C12 1.512(9) . ?
C12 C13 1.517(9) . ?
C13 C14 1.384(8) . ?
C13 C18 1.402(9) . ?
C14 C15 1.397(8) . ?
C15 C16 1.375(9) . ?
C16 C17 1.373(9) . ?
C17 C18 1.376(9) . ?
C21 C22 1.524(8) . ?
C22 C23 1.523(8) . ?
C23 C24 1.385(9) . ?
C23 C28 1.401(9) . ?
C24 C25 1.411(9) . ?
C25 C26 1.414(10) . ?
C26 C27 1.349(10) . ?
C27 C28 1.395(9) . ?
C31 C32 1.531(9) . ?
C32 C33 1.505(8) . ?
C33 C34 1.410(8) . ?
C33 C38 1.357(9) . ?
C34 C35 1.373(9) . ?
C35 C36 1.364(9) . ?
C36 C37 1.413(9) . ?
C37 C38 1.360(9) . ?
C41 C42 1.519(9) . ?
C42 C43 1.492(10) . ?
C43 C44 1.389(8) . ?
C43 C48 1.397(9) . ?
C44 C45 1.385(9) . ?
C45 C46 1.373(9) . ?
C46 C47 1.368(9) . ?
C47 C48 1.389(10) . ?
C51 C52 1.530(8) . ?
C52 C53 1.483(9) . ?
C53 C54 1.414(8) . ?
C53 C58 1.366(8) . ?
C54 C55 1.405(9) . ?
C55 C56 1.399(9) . ?
C56 C57 1.373(9) . ?
C57 C58 1.387(9) . ?
C61 C62 1.537(10) . ?
C62 C63 1.527(8) . ?
C63 C64 1.365(9) . ?
C63 C68 1.374(8) . ?
C64 C65 1.407(9) . ?
C65 C66 1.379(10) . ?
C66 C67 1.412(11) . ?
C67 C68 1.354(9) . ?
C71 C72 1.546(9) . ?
C72 C73 1.524(8) . ?
C73 C74 1.402(8) . ?
C73 C78 1.374(8) . ?
C74 C75 1.385(9) . ?
C75 C76 1.345(9) . ?
C76 C77 1.407(9) . ?
C77 C78 1.388(9) . ?
C81 C82 1.548(9) . ?
C82 C83 1.494(9) . ?
C83 C84 1.390(10) . ?
C83 C88 1.376(9) . ?
C84 C85 1.395(10) . ?
C85 C86 1.349(10) . ?
C86 C87 1.359(11) . ?
C87 C88 1.410(10) . ?
C91 C92 1.519(9) . ?
C92 C93 1.509(9) . ?
C93 C94 1.371(9) . ?
C93 C98 1.392(9) . ?
C94 C95 1.401(9) . ?
C95 C96 1.362(11) . ?
C96 C97 1.411(11) . ?
C97 C98 1.384(10) . ?
C101 C102 1.542(10) . ?
C102 C103 1.498(10) . ?
C103 C104 1.391(10) . ?
C103 C108 1.385(10) . ?
C104 C105 1.379(10) . ?
C105 C106 1.370(10) . ?
C106 C107 1.373(11) . ?
C107 C108 1.404(11) . ?
C111 C112 1.537(9) . ?
C112 C113 1.504(8) . ?
C113 C114 1.419(8) . ?
C113 C118 1.388(8) . ?
C114 C115 1.370(8) . ?
C115 C116 1.383(8) . ?
C116 C117 1.412(9) . ?
C117 C118 1.382(8) . ?
C121 C122 1.538(7) . ?
C122 C123 1.513(8) . ?
C123 C124 1.391(8) . ?
C123 C128 1.383(8) . ?
C124 C125 1.410(9) . ?
C125 C126 1.384(9) . ?
C126 C127 1.370(9) . ?
C127 C128 1.364(8) . ?
C131 C132 1.547(9) . ?
C132 C133 1.472(10) . ?
C133 C134 1.382(9) . ?
C133 C138 1.369(9) . ?
C134 C135 1.380(10) . ?
C135 C136 1.391(10) . ?
C136 C137 1.360(11) . ?
C137 C138 1.398(11) . ?
C141 C142 1.504(8) . ?
C142 C143 1.520(9) . ?
C143 C144 1.379(9) . ?
C143 C148 1.395(9) . ?
C144 C145 1.400(10) . ?
C145 C146 1.366(10) . ?
C146 C147 1.399(10) . ?
C147 C148 1.399(10) . ?
C151 C152 1.554(7) . ?
C152 C153 1.514(7) . ?
C153 C154 1.379(7) . ?
C153 C158 1.400(7) . ?
C154 C155 1.406(8) . ?
C155 C156 1.363(8) . ?
C156 C157 1.387(8) . ?
C157 C158 1.378(8) . ?
C161 C162 1.546(8) . ?
C162 C163 1.514(8) . ?
C163 C164 1.362(8) . ?
C163 C168 1.390(8) . ?
C164 C165 1.387(9) . ?
C165 C166 1.389(9) . ?
C166 C167 1.358(9) . ?
C167 C168 1.375(9) . ?
C171 C172 1.523(8) . ?
C172 C173 1.501(9) . ?
C173 C174 1.392(9) . ?
C173 C178 1.377(9) . ?
C174 C175 1.404(10) . ?
C175 C176 1.387(10) . ?
C176 C177 1.368(11) . ?
C177 C178 1.425(10) . ?
C181 C182 1.511(9) . ?
C182 C183 1.515(8) . ?
C183 C184 1.407(9) . ?
C183 C188 1.384(9) . ?
C184 C185 1.371(9) . ?
C185 C186 1.368(10) . ?
C186 C187 1.387(11) . ?
C187 C188 1.370(10) . ?

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
N20 Co1 N21 84.39(18) . . ?
N20 Co1 N22 94.67(17) . . ?
N20 Co1 N23 176.71(18) . . ?
N21 Co1 N22 87.63(17) . . ?
N21 Co1 N23 92.49(17) . . ?
N23 Co1 N22 84.17(17) . . ?
N24 Co1 N20 93.27(17) . . ?
N24 Co1 N21 177.14(17) . . ?
N24 Co1 N22 94.20(17) . . ?
N24 Co1 N23 89.88(17) . . ?
N25 Co1 N20 88.99(18) . . ?
N25 Co1 N21 93.84(18) . . ?
N25 Co1 N22 176.18(19) . . ?
N25 Co1 N23 92.24(18) . . ?
N25 Co1 N24 84.47(18) . . ?
C201 N20 Co1 130.1(4) . . ?
C201 N20 C205 117.8(4) . . ?
C205 N20 Co1 112.0(3) . . ?
C209 N21 Co1 111.7(3) . . ?
C212 N21 Co1 129.9(4) . . ?
C212 N21 C209 118.3(4) . . ?
C221 N22 Co1 129.7(4) . . ?
C221 N22 C225 118.4(4) . . ?
C225 N22 Co1 111.5(3) . . ?
C229 N23 Co1 112.2(3) . . ?
C232 N23 Co1 129.0(4) . . ?
C232 N23 C229 118.7(4) . . ?
C241 N24 Co1 129.2(4) . . ?
C241 N24 C245 119.1(4) . . ?
C245 N24 Co1 111.7(3) . . ?
C249 N25 Co1 112.0(3) . . ?
C252 N25 Co1 130.1(4) . . ?
C252 N25 C249 117.8(5) . . ?
N20 C201 C202 121.0(5) . . ?
C203 C202 C201 121.3(5) . . ?
C202 C203 C204 118.9(5) . . ?
C203 C204 C206 124.1(5) . . ?
C205 C204 C203 116.6(5) . . ?
C205 C204 C206 119.2(5) . . ?
N20 C205 C204 124.4(5) . . ?
N20 C205 C209 116.1(4) . . ?
C204 C205 C209 119.4(5) . . ?
C207 C206 C204 120.5(5) . . ?
C206 C207 C208 121.0(5) . . ?
C209 C208 C207 118.4(5) . . ?
C209 C208 C210 117.4(5) . . ?
C210 C208 C207 124.2(5) . . ?
N21 C209 C205 115.6(4) . . ?
N21 C209 C208 123.1(5) . . ?
C208 C209 C205 121.3(5) . . ?
C211 C210 C208 118.2(5) . . ?
C210 C211 C212 121.5(5) . . ?
N21 C212 C211 121.4(5) . . ?
N22 C221 C222 121.2(5) . . ?
C223 C222 C221 119.3(5) . . ?
C222 C223 C224 120.6(5) . . ?
C223 C224 C226 125.3(5) . . ?
C225 C224 C223 117.0(5) . . ?
C225 C224 C226 117.7(5) . . ?
N22 C225 C224 123.4(5) . . ?
N22 C225 C229 115.5(4) . . ?
C224 C225 C229 121.1(5) . . ?
C227 C226 C224 120.7(5) . . ?
C226 C227 C228 122.6(5) . . ?
C229 C228 C227 117.8(5) . . ?
C230 C228 C227 125.2(5) . . ?
C230 C228 C229 116.9(5) . . ?
N23 C229 C225 116.1(4) . . ?
N23 C229 C228 123.9(5) . . ?
C228 C229 C225 120.0(5) . . ?
C231 C230 C228 118.9(5) . . ?
C230 C231 C232 121.2(5) . . ?
N23 C232 C231 120.2(5) . . ?
N24 C241 C242 120.8(5) . . ?
C243 C242 C241 119.8(5) . . ?
C242 C243 C244 119.7(5) . . ?
C243 C244 C245 117.4(5) . . ?
C243 C244 C246 124.3(5) . . ?
C245 C244 C246 118.2(5) . . ?
N24 C245 C244 123.0(5) . . ?
N24 C245 C249 116.2(4) . . ?
C244 C245 C249 120.8(5) . . ?
C247 C246 C244 121.6(5) . . ?
C246 C247 C248 119.3(5) . . ?
C249 C248 C247 119.8(6) . . ?
C249 C248 C250 116.6(5) . . ?
C250 C248 C247 123.7(5) . . ?
N25 C249 C245 115.4(5) . . ?
N25 C249 C248 124.2(5) . . ?
C248 C249 C245 120.4(5) . . ?
C251 C250 C248 120.1(5) . . ?
C250 C251 C252 119.3(6) . . ?
N25 C252 C251 121.9(5) . . ?
N30 Co2 N32 92.3(2) . . ?
N30 Co2 N33 174.8(2) . . ?
N30 Co2 N34 93.70(19) . . ?
N30 Co2 N35 88.92(19) . . ?
N31 Co2 N30 84.39(19) . . ?
N31 Co2 N32 89.72(18) . . ?
N31 Co2 N33 92.02(19) . . ?
N31 Co2 N34 176.73(18) . . ?
N31 Co2 N35 92.92(18) . . ?
N32 Co2 N33 83.9(2) . . ?
N32 Co2 N34 93.01(18) . . ?
N32 Co2 N35 177.17(19) . . ?
N33 Co2 N35 95.0(2) . . ?
N34 Co2 N33 90.05(19) . . ?
N34 Co2 N35 84.38(18) . . ?
C301 N30 Co2 129.6(4) . . ?
C301 N30 C305 119.0(5) . . ?
C305 N30 Co2 111.4(4) . . ?
C309 N31 Co2 112.3(4) . . ?
C312 N31 Co2 130.0(4) . . ?
C312 N31 C309 117.7(5) . . ?
C321 N32 Co2 129.1(4) . . ?
C321 N32 C325 118.5(5) . . ?
C325 N32 Co2 112.4(4) . . ?
C329 N33 Co2 111.7(4) . . ?
C332 N33 Co2 129.6(4) . . ?
C332 N33 C329 118.7(5) . . ?
C341 N34 Co2 129.4(4) . . ?
C341 N34 C345 119.2(4) . . ?
C345 N34 Co2 111.4(3) . . ?
C349 N35 Co2 112.2(3) . . ?
C352 N35 Co2 129.5(4) . . ?
C352 N35 C349 118.1(5) . . ?
N30 C301 C302 121.2(6) . . ?
C303 C302 C301 120.7(6) . . ?
C302 C303 C304 119.0(6) . . ?
C303 C304 C306 123.8(6) . . ?
C305 C304 C303 117.3(6) . . ?
C305 C304 C306 118.9(6) . . ?
N30 C305 C304 122.8(6) . . ?
N30 C305 C309 115.9(5) . . ?
C304 C305 C309 121.3(5) . . ?
C307 C306 C304 119.9(6) . . ?
C306 C307 C308 121.3(6) . . ?
C309 C308 C307 118.9(6) . . ?
C309 C308 C310 116.0(6) . . ?
C310 C308 C307 124.9(6) . . ?
N31 C309 C305 115.8(5) . . ?
N31 C309 C308 124.4(6) . . ?
C308 C309 C305 119.7(5) . . ?
C311 C310 C308 119.7(5) . . ?
C310 C311 C312 120.0(6) . . ?
N31 C312 C311 121.9(6) . . ?
N32 C321 C322 121.2(6) . . ?
C323 C322 C321 120.9(6) . . ?
C322 C323 C324 119.0(6) . . ?
C323 C324 C325 117.7(6) . . ?
C323 C324 C326 125.6(6) . . ?
C326 C324 C325 116.7(6) . . ?
N32 C325 C324 122.7(6) . . ?
N32 C325 C329 116.6(5) . . ?
C329 C325 C324 120.6(6) . . ?
C327 C326 C324 122.9(6) . . ?
C326 C327 C328 121.4(7) . . ?
C329 C328 C327 117.2(7) . . ?
C330 C328 C327 126.2(6) . . ?
C330 C328 C329 116.6(6) . . ?
N33 C329 C325 115.4(5) . . ?
N33 C329 C328 123.5(6) . . ?
C328 C329 C325 121.2(6) . . ?
C331 C330 C328 120.4(6) . . ?
C330 C331 C332 120.1(6) . . ?
N33 C332 C331 120.6(6) . . ?
N34 C341 C342 120.7(6) . . ?
C343 C342 C341 120.5(6) . . ?
C342 C343 C344 120.5(6) . . ?
C343 C344 C345 116.8(5) . . ?
C343 C344 C346 126.2(5) . . ?
C345 C344 C346 117.0(5) . . ?
N34 C345 C344 122.3(5) . . ?
N34 C345 C349 116.5(4) . . ?
C344 C345 C349 121.1(5) . . ?
C347 C346 C344 122.0(5) . . ?
C346 C347 C348 121.8(6) . . ?
C349 C348 C347 117.1(6) . . ?
C349 C348 C350 117.5(6) . . ?
C350 C348 C347 125.4(6) . . ?
N35 C349 C345 115.4(4) . . ?
N35 C349 C348 123.7(5) . . ?
C348 C349 C345 120.9(5) . . ?
C351 C350 C348 118.3(6) . . ?
C350 C351 C352 121.5(6) . . ?
N35 C352 C351 121.0(5) . . ?
N40 Co3 N42 93.28(19) . . ?
N40 Co3 N44 94.81(19) . . ?
N41 Co3 N40 84.49(19) . . ?
N41 Co3 N42 87.38(18) . . ?
N41 Co3 N44 179.3(2) . . ?
N42 Co3 N44 92.72(19) . . ?
N43 Co3 N40 177.72(19) . . ?
N43 Co3 N41 93.96(19) . . ?
N43 Co3 N42 84.96(19) . . ?
N43 Co3 N44 86.74(19) . . ?
N45 Co3 N40 90.04(18) . . ?
N45 Co3 N41 94.73(19) . . ?
N45 Co3 N42 176.22(19) . . ?
N45 Co3 N43 91.76(18) . . ?
N45 Co3 N44 85.22(18) . . ?
C401 N40 Co3 129.9(4) . . ?
C401 N40 C405 118.1(5) . . ?
C405 N40 Co3 112.0(4) . . ?
C409 N41 Co3 112.2(4) . . ?
C412 N41 Co3 129.0(4) . . ?
C412 N41 C409 118.6(5) . . ?
C421 N42 Co3 130.4(4) . . ?
C421 N42 C425 118.5(5) . . ?
C425 N42 Co3 111.0(4) . . ?
C429 N43 Co3 111.4(3) . . ?
C432 N43 Co3 129.9(4) . . ?
C432 N43 C429 118.6(4) . . ?
C441 N44 Co3 129.9(4) . . ?
C441 N44 C445 118.8(5) . . ?
C445 N44 Co3 111.0(4) . . ?
C449 N45 Co3 111.2(4) . . ?
C452 N45 Co3 129.9(4) . . ?
C452 N45 C449 118.8(5) . . ?
N40 C401 C402 122.0(6) . . ?
C403 C402 C401 120.8(6) . . ?
C402 C403 C404 118.2(5) . . ?
C405 C404 C403 116.4(5) . . ?
C405 C404 C406 118.4(6) . . ?
C406 C404 C403 125.1(6) . . ?
N40 C405 C404 124.4(5) . . ?
N40 C405 C409 116.0(5) . . ?
C404 C405 C409 119.5(5) . . ?
C407 C406 C404 122.3(6) . . ?
C406 C407 C408 120.5(6) . . ?
C407 C408 C410 125.2(6) . . ?
C409 C408 C407 118.1(6) . . ?
C409 C408 C410 116.7(6) . . ?
N41 C409 C405 115.3(5) . . ?
N41 C409 C408 123.6(6) . . ?
C408 C409 C405 121.1(5) . . ?
C411 C410 C408 118.2(6) . . ?
C410 C411 C412 122.5(7) . . ?
N41 C412 C411 120.3(6) . . ?
N42 C421 C422 121.7(6) . . ?
C423 C422 C421 120.8(6) . . ?
C422 C423 C424 118.8(5) . . ?
C423 C424 C426 124.8(5) . . ?
C425 C424 C423 116.7(5) . . ?
C425 C424 C426 118.5(5) . . ?
N42 C425 C424 123.4(5) . . ?
N42 C425 C429 116.0(5) . . ?
C424 C425 C429 120.5(5) . . ?
C427 C426 C424 120.5(6) . . ?
C426 C427 C428 121.9(6) . . ?
C427 C428 C430 125.1(6) . . ?
C429 C428 C427 118.5(6) . . ?
C429 C428 C430 116.3(6) . . ?
N43 C429 C425 116.4(5) . . ?
N43 C429 C428 123.5(5) . . ?
C428 C429 C425 120.0(5) . . ?
C431 C430 C428 119.2(6) . . ?
C430 C431 C432 121.3(6) . . ?
N43 C432 C431 121.0(6) . . ?
N44 C441 C442 121.1(5) . . ?
C443 C442 C441 120.6(6) . . ?
C442 C443 C444 118.6(6) . . ?
C443 C444 C446 124.6(6) . . ?
C445 C444 C443 117.4(6) . . ?
C445 C444 C446 117.9(6) . . ?
N44 C445 C449 115.6(5) . . ?
C444 C445 N44 123.4(5) . . ?
C444 C445 C449 121.0(5) . . ?
C447 C446 C444 121.8(6) . . ?
C446 C447 C448 121.3(6) . . ?
C449 C448 C447 117.8(6) . . ?
C449 C448 C450 117.1(5) . . ?
C450 C448 C447 125.0(5) . . ?
N45 C449 C445 116.8(5) . . ?
N45 C449 C448 123.0(5) . . ?
C448 C449 C445 120.1(5) . . ?
C451 C450 C448 119.3(6) . . ?
C450 C451 C452 120.9(6) . . ?
N45 C452 C451 120.9(6) . . ?
O11 B1 O21 107.9(5) . . ?
O12 B1 O11 104.5(5) . . ?
O12 B1 O21 111.8(5) . . ?
O22 B1 O11 114.2(5) . . ?
O22 B1 O12 113.3(5) . . ?
O22 B1 O21 105.1(5) . . ?
O31 B2 O41 107.0(5) . . ?
O32 B2 O31 104.2(5) . . ?
O32 B2 O41 112.9(5) . . ?
O42 B2 O31 113.8(5) . . ?
O42 B2 O32 114.2(5) . . ?
O42 B2 O41 104.8(5) . . ?
O51 B3 O61 106.4(5) . . ?
O52 B3 O51 104.6(5) . . ?
O52 B3 O61 113.7(5) . . ?
O62 B3 O51 115.1(5) . . ?
O62 B3 O52 113.0(5) . . ?
O62 B3 O61 104.1(5) . . ?
O71 B4 O81 108.4(5) . . ?
O72 B4 O71 105.0(5) . . ?
O72 B4 O81 112.3(5) . . ?
O72 B4 O82 113.7(6) . . ?
O82 B4 O71 113.4(5) . . ?
O82 B4 O81 104.1(5) . . ?
O91 B5 O101 109.2(6) . . ?
O92 B5 O91 104.8(6) . . ?
O92 B5 O101 111.1(6) . . ?
O102 B5 O91 112.6(6) . . ?
O102 B5 O92 115.2(6) . . ?
O102 B5 O101 104.0(6) . . ?
O111 B6 O121 106.9(4) . . ?
O112 B6 O111 106.0(4) . . ?
O112 B6 O121 113.6(5) . . ?
O112 B6 O122 112.7(5) . . ?
O122 B6 O111 115.3(5) . . ?
O122 B6 O121 102.5(4) . . ?
O132 B7 O131 103.8(5) . . ?
O132 B7 O141 112.4(5) . . ?
O141 B7 O131 107.9(5) . . ?
O142 B7 O131 111.9(5) . . ?
O142 B7 O132 115.7(6) . . ?
O142 B7 O141 105.1(5) . . ?
O152 B8 O151 104.0(4) . . ?
O152 B8 O161 113.8(5) . . ?
O161 B8 O151 108.0(5) . . ?
O162 B8 O151 112.6(5) . . ?
O162 B8 O152 113.7(5) . . ?
O162 B8 O161 104.8(4) . . ?
O172 B9 O171 104.9(5) . . ?
O172 B9 O181 112.7(5) . . ?
O172 B9 O182 116.9(5) . . ?
O181 B9 O171 107.8(5) . . ?
O182 B9 O171 110.8(5) . . ?
O182 B9 O181 103.6(5) . . ?
C11 O11 B1 110.6(5) . . ?
C12 O12 B1 109.0(5) . . ?
C21 O21 B1 110.3(5) . . ?
C22 O22 B1 109.6(4) . . ?
C31 O31 B2 110.0(5) . . ?
C32 O32 B2 110.2(5) . . ?
C41 O41 B2 109.6(5) . . ?
C42 O42 B2 110.9(5) . . ?
C51 O51 B3 109.6(5) . . ?
B3 O52 C52 110.5(4) . . ?
C61 O61 B3 110.8(5) . . ?
C62 O62 B3 110.9(5) . . ?
C71 O71 B4 111.4(5) . . ?
C72 O72 B4 109.5(5) . . ?
C81 O81 B4 110.9(5) . . ?
C82 O82 B4 110.8(5) . . ?
C91 O91 B5 111.2(5) . . ?
C92 O92 B5 110.4(5) . . ?
C101 O101 B5 110.6(5) . . ?
C102 O102 B5 112.0(5) . . ?
C111 O111 B6 109.9(4) . . ?
C112 O112 B6 109.7(4) . . ?
C121 O121 B6 111.2(4) . . ?
C122 O122 B6 111.6(4) . . ?
C131 O131 B7 110.7(5) . . ?
C132 O132 B7 111.6(5) . . ?
C141 O141 B7 110.2(5) . . ?
C142 O142 B7 109.0(5) . . ?
C151 O151 B8 110.9(4) . . ?
C152 O152 B8 110.8(4) . . ?
C161 O161 B8 110.8(4) . . ?
C162 O162 B8 110.8(4) . . ?
C171 O171 B9 110.7(5) . . ?
C172 O172 B9 110.3(5) . . ?
C181 O181 B9 111.4(5) . . ?
C182 O182 B9 110.0(5) . . ?
O10 C11 O11 124.6(6) . . ?
O10 C11 C12 125.4(6) . . ?
O11 C11 C12 110.0(5) . . ?
O12 C12 C11 104.4(5) . . ?
O12 C12 C13 111.6(5) . . ?
C13 C12 C11 112.9(5) . . ?
C14 C13 C12 120.6(6) . . ?
C14 C13 C18 118.9(6) . . ?
C18 C13 C12 120.5(6) . . ?
C13 C14 C15 120.6(6) . . ?
C16 C15 C14 119.2(6) . . ?
C17 C16 C15 120.8(6) . . ?
C16 C17 C18 120.3(6) . . ?
C17 C18 C13 120.2(6) . . ?
O20 C21 O21 125.6(6) . . ?
O20 C21 C22 125.7(5) . . ?
O21 C21 C22 108.6(5) . . ?
O22 C22 C21 104.9(4) . . ?
O22 C22 C23 113.4(5) . . ?
C23 C22 C21 111.3(5) . . ?
C24 C23 C22 119.9(6) . . ?
C24 C23 C28 119.5(6) . . ?
C28 C23 C22 120.5(5) . . ?
C23 C24 C25 119.4(7) . . ?
C24 C25 C26 119.5(6) . . ?
C27 C26 C25 120.7(6) . . ?
C26 C27 C28 119.9(7) . . ?
C27 C28 C23 120.9(6) . . ?
O30 C31 O31 124.2(6) . . ?
O30 C31 C32 127.1(6) . . ?
O31 C31 C32 108.8(5) . . ?
O32 C32 C31 105.1(5) . . ?
O32 C32 C33 114.6(5) . . ?
C33 C32 C31 111.6(5) . . ?
C34 C33 C32 119.3(6) . . ?
C38 C33 C32 121.6(5) . . ?
C38 C33 C34 119.0(6) . . ?
C35 C34 C33 120.7(6) . . ?
C36 C35 C34 119.6(6) . . ?
C35 C36 C37 119.6(6) . . ?
C38 C37 C36 120.1(6) . . ?
C37 C38 C33 120.9(6) . . ?
O40 C41 O41 123.6(6) . . ?
O40 C41 C42 128.0(7) . . ?
O41 C41 C42 108.4(5) . . ?
O42 C42 C41 105.1(5) . . ?
O42 C42 C43 113.0(5) . . ?
C43 C42 C41 111.4(5) . . ?
C44 C43 C42 120.5(6) . . ?
C44 C43 C48 118.9(7) . . ?
C48 C43 C42 120.6(6) . . ?
C45 C44 C43 120.4(6) . . ?
C46 C45 C44 120.4(6) . . ?
C45 C46 C47 119.8(7) . . ?
C46 C47 C48 120.9(7) . . ?
C47 C48 C43 119.6(6) . . ?
O50 C51 O51 125.3(6) . . ?
O50 C51 C52 123.4(5) . . ?
O51 C51 C52 111.4(5) . . ?
O52 C52 C51 102.4(5) . . ?
O52 C52 C53 113.3(5) . . ?
C53 C52 C51 114.5(5) . . ?
C54 C53 C52 119.6(5) . . ?
C58 C53 C52 121.8(5) . . ?
C58 C53 C54 118.6(5) . . ?
C55 C54 C53 120.9(6) . . ?
C56 C55 C54 118.2(6) . . ?
C57 C56 C55 120.7(6) . . ?
C56 C57 C58 120.3(6) . . ?
C53 C58 C57 121.3(6) . . ?
O60 C61 O61 124.7(7) . . ?
O60 C61 C62 128.1(6) . . ?
O61 C61 C62 107.3(5) . . ?
O62 C62 C61 105.5(5) . . ?
O62 C62 C63 113.4(5) . . ?
C63 C62 C61 110.3(5) . . ?
C64 C63 C62 119.8(6) . . ?
C64 C63 C68 118.8(6) . . ?
C68 C63 C62 121.3(5) . . ?
C63 C64 C65 119.8(7) . . ?
C66 C65 C64 120.4(7) . . ?
C65 C66 C67 119.0(7) . . ?
C68 C67 C66 118.5(7) . . ?
C67 C68 C63 123.3(7) . . ?
O70 C71 O71 127.1(6) . . ?
O70 C71 C72 125.4(6) . . ?
O71 C71 C72 107.4(6) . . ?
O72 C72 C71 105.5(5) . . ?
O72 C72 C73 113.5(5) . . ?
C73 C72 C71 109.7(5) . . ?
C74 C73 C72 119.6(5) . . ?
C78 C73 C72 121.2(5) . . ?
C78 C73 C74 119.2(6) . . ?
C75 C74 C73 119.0(6) . . ?
C76 C75 C74 122.3(6) . . ?
C75 C76 C77 119.4(6) . . ?
C78 C77 C76 119.1(6) . . ?
C73 C78 C77 121.1(6) . . ?
O80 C81 O81 126.2(6) . . ?
O80 C81 C82 124.8(6) . . ?
O81 C81 C82 109.0(5) . . ?
O82 C82 C81 104.0(5) . . ?
O82 C82 C83 113.2(5) . . ?
C83 C82 C81 112.7(6) . . ?
C84 C83 C82 120.1(6) . . ?
C88 C83 C82 121.6(6) . . ?
C88 C83 C84 118.2(7) . . ?
C83 C84 C85 120.1(7) . . ?
C86 C85 C84 120.8(8) . . ?
C85 C86 C87 120.5(8) . . ?
C86 C87 C88 119.6(7) . . ?
C83 C88 C87 120.7(7) . . ?
O90 C91 O91 124.6(7) . . ?
O90 C91 C92 126.6(7) . . ?
O91 C91 C92 108.8(6) . . ?
O92 C92 C91 104.6(5) . . ?
O92 C92 C93 113.7(5) . . ?
C93 C92 C91 112.1(5) . . ?
C94 C93 C92 121.0(6) . . ?
C94 C93 C98 119.5(6) . . ?
C98 C93 C92 119.4(6) . . ?
C93 C94 C95 119.9(7) . . ?
C96 C95 C94 120.8(7) . . ?
C95 C96 C97 120.0(7) . . ?
C98 C97 C96 118.7(8) . . ?
C97 C98 C93 121.2(7) . . ?
O100 C101 O101 125.0(7) . . ?
O100 C101 C102 124.6(7) . . ?
O101 C101 C102 110.4(6) . . ?
O102 C102 C101 102.1(5) . . ?
O102 C102 C103 115.0(6) . . ?
C103 C102 C101 107.4(6) . . ?
C104 C103 C102 121.4(6) . . ?
C108 C103 C102 117.7(7) . . ?
C108 C103 C104 120.6(7) . . ?
C105 C104 C103 118.5(7) . . ?
C106 C105 C104 121.3(7) . . ?
C105 C106 C107 120.8(8) . . ?
C106 C107 C108 118.9(8) . . ?
C103 C108 C107 119.8(8) . . ?
O110 C111 O111 125.2(6) . . ?
O110 C111 C112 126.8(6) . . ?
O111 C111 C112 107.9(5) . . ?
O112 C112 C111 105.1(5) . . ?
O112 C112 C113 112.5(4) . . ?
C113 C112 C111 113.2(5) . . ?
C114 C113 C112 120.1(5) . . ?
C118 C113 C112 121.6(5) . . ?
C118 C113 C114 118.3(6) . . ?
C115 C114 C113 121.0(6) . . ?
C114 C115 C116 120.0(6) . . ?
C115 C116 C117 120.1(6) . . ?
C118 C117 C116 119.3(6) . . ?
C117 C118 C113 121.2(6) . . ?
O120 C121 O121 124.6(5) . . ?
O120 C121 C122 126.9(5) . . ?
O121 C121 C122 108.5(5) . . ?
O122 C122 C121 104.2(4) . . ?
O122 C122 C123 112.9(4) . . ?
C123 C122 C121 113.2(5) . . ?
C124 C123 C122 120.1(5) . . ?
C128 C123 C122 121.6(5) . . ?
C128 C123 C124 118.4(5) . . ?
C123 C124 C125 119.7(6) . . ?
C126 C125 C124 119.6(6) . . ?
C127 C126 C125 120.1(6) . . ?
C128 C127 C126 119.9(6) . . ?
C127 C128 C123 122.2(6) . . ?
O130 C131 O131 125.4(6) . . ?
O130 C131 C132 125.2(7) . . ?
O131 C131 C132 109.3(6) . . ?
O132 C132 C131 103.3(6) . . ?
O132 C132 C133 117.4(5) . . ?
C133 C132 C131 108.5(6) . . ?
C134 C133 C132 120.7(6) . . ?
C138 C133 C132 120.2(6) . . ?
C138 C133 C134 118.8(7) . . ?
C133 C134 C135 120.5(6) . . ?
C134 C135 C136 120.5(7) . . ?
C137 C136 C135 119.1(8) . . ?
C136 C137 C138 120.2(7) . . ?
C133 C138 C137 120.9(7) . . ?
O140 C141 O141 124.6(5) . . ?
O140 C141 C142 127.1(6) . . ?
O141 C141 C142 108.4(5) . . ?
O142 C142 C141 107.2(5) . . ?
O142 C142 C143 114.7(5) . . ?
C141 C142 C143 111.2(5) . . ?
C144 C143 C142 120.0(6) . . ?
C144 C143 C148 119.5(6) . . ?
C148 C143 C142 120.5(6) . . ?
C143 C144 C145 120.4(7) . . ?
C146 C145 C144 120.4(7) . . ?
C145 C146 C147 119.9(7) . . ?
C148 C147 C146 119.8(7) . . ?
C143 C148 C147 120.0(7) . . ?
O150 C151 O151 125.6(5) . . ?
O150 C151 C152 126.4(5) . . ?
O151 C151 C152 108.0(4) . . ?
O152 C152 C151 104.7(4) . . ?
O152 C152 C153 112.8(4) . . ?
C153 C152 C151 112.1(4) . . ?
C154 C153 C152 120.3(5) . . ?
C154 C153 C158 118.7(5) . . ?
C158 C153 C152 121.0(5) . . ?
C153 C154 C155 120.2(5) . . ?
C156 C155 C154 120.4(5) . . ?
C155 C156 C157 119.9(5) . . ?
C158 C157 C156 120.2(6) . . ?
C157 C158 C153 120.6(5) . . ?
O160 C161 O161 124.3(5) . . ?
O160 C161 C162 126.9(5) . . ?
O161 C161 C162 108.8(4) . . ?
O162 C162 C161 104.0(4) . . ?
O162 C162 C163 112.7(4) . . ?
C163 C162 C161 110.9(5) . . ?
C164 C163 C162 120.8(5) . . ?
C164 C163 C168 119.2(6) . . ?
C168 C163 C162 120.0(5) . . ?
C163 C164 C165 120.7(6) . . ?
C164 C165 C166 120.0(7) . . ?
C167 C166 C165 118.6(6) . . ?
C166 C167 C168 121.8(6) . . ?
C167 C168 C163 119.7(6) . . ?
O170 C171 O171 124.7(6) . . ?
O170 C171 C172 127.0(6) . . ?
O171 C171 C172 108.2(5) . . ?
O172 C172 C171 105.8(5) . . ?
O172 C172 C173 115.0(5) . . ?
C173 C172 C171 110.7(5) . . ?
C174 C173 C172 119.6(6) . . ?
C178 C173 C172 120.3(6) . . ?
C178 C173 C174 119.9(6) . . ?
C173 C174 C175 119.9(7) . . ?
C176 C175 C174 119.6(7) . . ?
C177 C176 C175 121.3(7) . . ?
C176 C177 C178 118.9(7) . . ?
C173 C178 C177 120.4(7) . . ?
O180 C181 O181 125.7(6) . . ?
O180 C181 C182 125.5(6) . . ?
O181 C181 C182 108.5(5) . . ?
O182 C182 C181 105.9(5) . . ?
O182 C182 C183 114.6(5) . . ?
C181 C182 C183 108.9(5) . . ?
C184 C183 C182 120.8(6) . . ?
C188 C183 C182 121.2(6) . . ?
C188 C183 C184 117.8(6) . . ?
C185 C184 C183 120.5(7) . . ?
C184 C185 C186 120.7(8) . . ?
C185 C186 C187 119.5(7) . . ?
C188 C187 C186 120.1(7) . . ?
C187 C188 C183 121.2(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N20 C201 C202 175.5(4) . . . . ?
Co1 N20 C205 C204 -177.5(4) . . . . ?
Co1 N20 C205 C209 5.2(5) . . . . ?
Co1 N21 C209 C205 0.6(5) . . . . ?
Co1 N21 C209 C208 -177.8(4) . . . . ?
Co1 N21 C212 C211 176.9(4) . . . . ?
Co1 N22 C221 C222 172.9(4) . . . . ?
Co1 N22 C225 C224 -173.5(4) . . . . ?
Co1 N22 C225 C229 6.4(5) . . . . ?
Co1 N23 C229 C225 -3.5(5) . . . . ?
Co1 N23 C229 C228 176.1(4) . . . . ?
Co1 N23 C232 C231 -176.4(4) . . . . ?
Co1 N24 C241 C242 -177.3(4) . . . . ?
Co1 N24 C245 C244 -178.5(4) . . . . ?
Co1 N24 C245 C249 2.6(6) . . . . ?
Co1 N25 C249 C245 -2.6(6) . . . . ?
Co1 N25 C249 C248 177.3(5) . . . . ?
Co1 N25 C252 C251 -179.5(4) . . . . ?
N20 Co1 N21 C209 1.8(3) . . . . ?
N20 Co1 N21 C212 -175.1(4) . . . . ?
N20 Co1 N22 C221 -2.2(5) . . . . ?
N20 Co1 N22 C225 170.4(3) . . . . ?
N20 Co1 N23 C229 -64(3) . . . . ?
N20 Co1 N23 C232 114(3) . . . . ?
N20 Co1 N24 C241 86.7(5) . . . . ?
N20 Co1 N24 C245 -91.8(3) . . . . ?
N20 Co1 N25 C249 96.5(4) . . . . ?
N20 Co1 N25 C252 -83.0(5) . . . . ?
N20 C201 C202 C203 1.2(8) . . . . ?
N20 C205 C209 N21 -3.9(6) . . . . ?
N20 C205 C209 C208 174.5(5) . . . . ?
N21 Co1 N20 C201 179.6(5) . . . . ?
N21 Co1 N20 C205 -3.9(3) . . . . ?
N21 Co1 N22 C221 -86.4(5) . . . . ?
N21 Co1 N22 C225 86.2(3) . . . . ?
N21 Co1 N23 C229 -81.9(3) . . . . ?
N21 Co1 N23 C232 95.7(4) . . . . ?
N21 Co1 N24 C241 122(4) . . . . ?
N21 Co1 N24 C245 -57(4) . . . . ?
N21 Co1 N25 C249 -179.2(4) . . . . ?
N21 Co1 N25 C252 1.3(5) . . . . ?
N22 Co1 N20 C201 92.5(5) . . . . ?
N22 Co1 N20 C205 -91.0(3) . . . . ?
N22 Co1 N21 C209 96.7(3) . . . . ?
N22 Co1 N21 C212 -80.2(4) . . . . ?
N22 Co1 N23 C229 5.5(3) . . . . ?
N22 Co1 N23 C232 -176.9(4) . . . . ?
N22 Co1 N24 C241 -8.2(5) . . . . ?
N22 Co1 N24 C245 173.2(3) . . . . ?
N22 Co1 N25 C249 -67(3) . . . . ?
N22 Co1 N25 C252 114(3) . . . . ?
N22 C221 C222 C223 -2.1(8) . . . . ?
N22 C225 C229 N23 -2.0(6) . . . . ?
N22 C225 C229 C228 178.4(4) . . . . ?
N23 Co1 N20 C201 162(3) . . . . ?
N23 Co1 N20 C205 -22(3) . . . . ?
N23 Co1 N21 C209 -179.2(3) . . . . ?
N23 Co1 N21 C212 3.8(4) . . . . ?
N23 Co1 N22 C221 -179.1(5) . . . . ?
N23 Co1 N22 C225 -6.5(3) . . . . ?
N23 Co1 N24 C241 -92.4(5) . . . . ?
N23 Co1 N24 C245 89.1(3) . . . . ?
N23 Co1 N25 C249 -86.5(4) . . . . ?
N23 Co1 N25 C252 94.0(5) . . . . ?
N24 Co1 N20 C201 -2.0(5) . . . . ?
N24 Co1 N20 C205 174.5(3) . . . . ?
N24 Co1 N21 C209 -33(4) . . . . ?
N24 Co1 N21 C212 150(3) . . . . ?
N24 Co1 N22 C221 91.4(4) . . . . ?
N24 Co1 N22 C225 -96.0(3) . . . . ?
N24 Co1 N23 C229 99.7(3) . . . . ?
N24 Co1 N23 C232 -82.7(4) . . . . ?
N24 Co1 N25 C249 3.2(4) . . . . ?
N24 Co1 N25 C252 -176.4(5) . . . . ?
N24 C241 C242 C243 -3.8(8) . . . . ?
N24 C245 C249 N25 0.0(7) . . . . ?
N24 C245 C249 C248 -180.0(5) . . . . ?
N25 Co1 N20 C201 -86.4(5) . . . . ?
N25 Co1 N20 C205 90.1(3) . . . . ?
N25 Co1 N21 C209 -86.8(4) . . . . ?
N25 Co1 N21 C212 96.3(4) . . . . ?
N25 Co1 N22 C221 161(2) . . . . ?
N25 Co1 N22 C225 -26(3) . . . . ?
N25 Co1 N23 C229 -175.8(3) . . . . ?
N25 Co1 N23 C232 1.8(4) . . . . ?
N25 Co1 N24 C241 175.4(5) . . . . ?
N25 Co1 N24 C245 -3.2(3) . . . . ?
C201 N20 C205 C204 -0.5(7) . . . . ?
C201 N20 C205 C209 -177.8(4) . . . . ?
C201 C202 C203 C204 -0.1(8) . . . . ?
C202 C203 C204 C205 -1.1(8) . . . . ?
C202 C203 C204 C206 175.4(5) . . . . ?
C203 C204 C205 N20 1.5(7) . . . . ?
C203 C204 C205 C209 178.7(4) . . . . ?
C203 C204 C206 C207 -176.8(5) . . . . ?
C204 C205 C209 N21 178.7(4) . . . . ?
C204 C205 C209 C208 -2.9(7) . . . . ?
C204 C206 C207 C208 -0.5(8) . . . . ?
C205 N20 C201 C202 -0.9(7) . . . . ?
C205 C204 C206 C207 -0.3(8) . . . . ?
C206 C204 C205 N20 -175.2(5) . . . . ?
C206 C204 C205 C209 2.0(7) . . . . ?
C206 C207 C208 C209 -0.3(8) . . . . ?
C206 C207 C208 C210 -179.6(5) . . . . ?
C207 C208 C209 N21 -179.6(5) . . . . ?
C207 C208 C209 C205 2.0(7) . . . . ?
C207 C208 C210 C211 -179.2(5) . . . . ?
C208 C210 C211 C212 -1.9(8) . . . . ?
C209 N21 C212 C211 0.1(7) . . . . ?
C209 C208 C210 C211 1.5(7) . . . . ?
C210 C208 C209 N21 -0.3(8) . . . . ?
C210 C208 C209 C205 -178.6(5) . . . . ?
C210 C211 C212 N21 1.1(8) . . . . ?
C212 N21 C209 C205 177.9(4) . . . . ?
C212 N21 C209 C208 -0.5(7) . . . . ?
C221 N22 C225 C224 0.0(7) . . . . ?
C221 N22 C225 C229 179.9(4) . . . . ?
C221 C222 C223 C224 2.7(8) . . . . ?
C222 C223 C224 C225 -2.0(8) . . . . ?
C222 C223 C224 C226 179.3(5) . . . . ?
C223 C224 C225 N22 0.6(8) . . . . ?
C223 C224 C225 C229 -179.3(5) . . . . ?
C223 C224 C226 C227 -179.7(6) . . . . ?
C224 C225 C229 N23 177.9(5) . . . . ?
C224 C225 C229 C228 -1.7(7) . . . . ?
C224 C226 C227 C228 -0.5(9) . . . . ?
C225 N22 C221 C222 0.7(7) . . . . ?
C225 C224 C226 C227 1.6(8) . . . . ?
C226 C224 C225 N22 179.4(5) . . . . ?
C226 C224 C225 C229 -0.5(7) . . . . ?
C226 C227 C228 C229 -1.7(8) . . . . ?
C226 C227 C228 C230 -179.1(5) . . . . ?
C227 C228 C229 N23 -176.8(5) . . . . ?
C227 C228 C229 C225 2.8(7) . . . . ?
C227 C228 C230 C231 178.2(5) . . . . ?
C228 C230 C231 C232 -1.5(8) . . . . ?
C229 N23 C232 C231 1.0(7) . . . . ?
C229 C228 C230 C231 0.8(8) . . . . ?
C230 C228 C229 N23 0.8(7) . . . . ?
C230 C228 C229 C225 -179.6(5) . . . . ?
C230 C231 C232 N23 0.6(8) . . . . ?
C232 N23 C229 C225 178.7(4) . . . . ?
C232 N23 C229 C228 -1.7(7) . . . . ?
C241 N24 C245 C244 2.8(7) . . . . ?
C241 N24 C245 C249 -176.1(5) . . . . ?
C241 C242 C243 C244 2.4(8) . . . . ?
C242 C243 C244 C245 1.3(8) . . . . ?
C242 C243 C244 C246 177.8(5) . . . . ?
C243 C244 C245 N24 -4.0(8) . . . . ?
C243 C244 C245 C249 174.8(5) . . . . ?
C243 C244 C246 C247 -175.0(6) . . . . ?
C244 C245 C249 N25 -178.9(5) . . . . ?
C244 C245 C249 C248 1.1(8) . . . . ?
C244 C246 C247 C248 -0.2(9) . . . . ?
C245 N24 C241 C242 1.2(7) . . . . ?
C245 C244 C246 C247 1.5(8) . . . . ?
C246 C244 C245 N24 179.2(5) . . . . ?
C246 C244 C245 C249 -2.0(8) . . . . ?
C246 C247 C248 C249 -0.7(9) . . . . ?
C246 C247 C248 C250 177.2(6) . . . . ?
C247 C248 C249 N25 -179.7(5) . . . . ?
C247 C248 C249 C245 0.2(8) . . . . ?
C247 C248 C250 C251 -177.3(6) . . . . ?
C248 C250 C251 C252 -2.5(9) . . . . ?
C249 N25 C252 C251 1.1(8) . . . . ?
C249 C248 C250 C251 0.7(9) . . . . ?
C250 C248 C249 N25 2.2(9) . . . . ?
C250 C248 C249 C245 -177.8(5) . . . . ?
C250 C251 C252 N25 1.7(9) . . . . ?
C252 N25 C249 C245 177.0(5) . . . . ?
C252 N25 C249 C248 -3.1(8) . . . . ?
Co2 N30 C301 C302 -178.0(4) . . . . ?
Co2 N30 C305 C304 177.3(5) . . . . ?
Co2 N30 C305 C309 -4.0(6) . . . . ?
Co2 N31 C309 C305 1.5(6) . . . . ?
Co2 N31 C309 C308 -178.3(4) . . . . ?
Co2 N31 C312 C311 -177.1(4) . . . . ?
Co2 N32 C321 C322 -179.6(4) . . . . ?
Co2 N32 C325 C324 179.5(4) . . . . ?
Co2 N32 C325 C329 1.5(6) . . . . ?
Co2 N33 C329 C325 -0.4(6) . . . . ?
Co2 N33 C329 C328 179.4(4) . . . . ?
Co2 N33 C332 C331 -178.4(4) . . . . ?
Co2 N34 C341 C342 -178.6(4) . . . . ?
Co2 N34 C345 C344 178.3(4) . . . . ?
Co2 N34 C345 C349 0.1(6) . . . . ?
Co2 N35 C349 C345 3.0(6) . . . . ?
Co2 N35 C349 C348 -177.5(5) . . . . ?
Co2 N35 C352 C351 176.5(5) . . . . ?
N30 Co2 N31 C309 -3.0(4) . . . . ?
N30 Co2 N31 C312 176.2(5) . . . . ?
N30 Co2 N32 C321 -4.9(5) . . . . ?
N30 Co2 N32 C325 175.1(4) . . . . ?
N30 Co2 N33 C329 -43(2) . . . . ?
N30 Co2 N33 C332 137(2) . . . . ?
N30 Co2 N34 C341 91.4(5) . . . . ?
N30 Co2 N34 C345 -87.3(4) . . . . ?
N30 Co2 N35 C349 91.5(4) . . . . ?
N30 Co2 N35 C352 -84.0(5) . . . . ?
N30 C301 C302 C303 -0.3(9) . . . . ?
N30 C305 C309 N31 1.7(7) . . . . ?
N30 C305 C309 C308 -178.4(5) . . . . ?
N31 Co2 N30 C301 -177.7(5) . . . . ?
N31 Co2 N30 C305 3.8(4) . . . . ?
N31 Co2 N32 C321 -89.2(5) . . . . ?
N31 Co2 N32 C325 90.7(4) . . . . ?
N31 Co2 N33 C329 -88.6(4) . . . . ?
N31 Co2 N33 C332 91.2(5) . . . . ?
N31 Co2 N34 C341 146(3) . . . . ?
N31 Co2 N34 C345 -33(4) . . . . ?
N31 Co2 N35 C349 175.8(4) . . . . ?
N31 Co2 N35 C352 0.3(5) . . . . ?
N32 Co2 N30 C301 92.8(5) . . . . ?
N32 Co2 N30 C305 -85.7(4) . . . . ?
N32 Co2 N31 C309 89.4(4) . . . . ?
N32 Co2 N31 C312 -91.5(5) . . . . ?
N32 Co2 N33 C329 0.9(4) . . . . ?
N32 Co2 N33 C332 -179.3(5) . . . . ?
N32 Co2 N34 C341 -1.1(5) . . . . ?
N32 Co2 N34 C345 -179.8(4) . . . . ?
N32 Co2 N35 C349 -25(4) . . . . ?
N32 Co2 N35 C352 160(4) . . . . ?
N32 C321 C322 C323 0.1(9) . . . . ?
N32 C325 C329 N33 -0.8(8) . . . . ?
N32 C325 C329 C328 179.4(5) . . . . ?
N33 Co2 N30 C301 136(2) . . . . ?
N33 Co2 N30 C305 -42(2) . . . . ?
N33 Co2 N31 C309 173.3(4) . . . . ?
N33 Co2 N31 C312 -7.6(5) . . . . ?
N33 Co2 N32 C321 178.7(5) . . . . ?
N33 Co2 N32 C325 -1.4(4) . . . . ?
N33 Co2 N34 C341 -85.0(5) . . . . ?
N33 Co2 N34 C345 96.3(4) . . . . ?
N33 Co2 N35 C349 -91.9(4) . . . . ?
N33 Co2 N35 C352 92.6(5) . . . . ?
N34 Co2 N30 C301 -0.3(5) . . . . ?
N34 Co2 N30 C305 -178.8(4) . . . . ?
N34 Co2 N31 C309 -57(4) . . . . ?
N34 Co2 N31 C312 122(3) . . . . ?
N34 Co2 N32 C321 89.0(5) . . . . ?
N34 Co2 N32 C325 -91.1(4) . . . . ?
N34 Co2 N33 C329 94.0(4) . . . . ?
N34 Co2 N33 C332 -86.3(5) . . . . ?
N34 Co2 N35 C349 -2.4(4) . . . . ?
N34 Co2 N35 C352 -177.9(5) . . . . ?
N34 C341 C342 C343 0.8(10) . . . . ?
N34 C345 C349 N35 -2.1(7) . . . . ?
N34 C345 C349 C348 178.4(5) . . . . ?
N35 Co2 N30 C301 -84.6(5) . . . . ?
N35 Co2 N30 C305 96.9(4) . . . . ?
N35 Co2 N31 C309 -91.6(4) . . . . ?
N35 Co2 N31 C312 87.5(5) . . . . ?
N35 Co2 N32 C321 111(4) . . . . ?
N35 Co2 N32 C325 -69(4) . . . . ?
N35 Co2 N33 C329 178.3(4) . . . . ?
N35 Co2 N33 C332 -1.9(5) . . . . ?
N35 Co2 N34 C341 179.9(5) . . . . ?
N35 Co2 N34 C345 1.2(4) . . . . ?
C301 N30 C305 C304 -1.4(8) . . . . ?
C301 N30 C305 C309 177.3(5) . . . . ?
C301 C302 C303 C304 1.0(9) . . . . ?
C302 C303 C304 C305 -1.8(9) . . . . ?
C302 C303 C304 C306 -179.8(6) . . . . ?
C303 C304 C305 N30 2.0(9) . . . . ?
C303 C304 C305 C309 -176.6(5) . . . . ?
C303 C304 C306 C307 175.1(6) . . . . ?
C304 C305 C309 N31 -179.6(5) . . . . ?
C304 C305 C309 C308 0.2(8) . . . . ?
C304 C306 C307 C308 2.5(10) . . . . ?
C305 N30 C301 C302 0.5(8) . . . . ?
C305 C304 C306 C307 -3.0(10) . . . . ?
C306 C304 C305 N30 -179.8(5) . . . . ?
C306 C304 C305 C309 1.6(9) . . . . ?
C306 C307 C308 C309 -0.6(10) . . . . ?
C306 C307 C308 C310 -176.5(6) . . . . ?
C307 C308 C309 N31 179.0(5) . . . . ?
C307 C308 C309 C305 -0.8(8) . . . . ?
C307 C308 C310 C311 178.6(6) . . . . ?
C308 C310 C311 C312 1.3(9) . . . . ?
C309 N31 C312 C311 2.0(8) . . . . ?
C309 C308 C310 C311 2.7(8) . . . . ?
C310 C308 C309 N31 -4.7(8) . . . . ?
C310 C308 C309 C305 175.4(5) . . . . ?
C310 C311 C312 N31 -3.8(9) . . . . ?
C312 N31 C309 C305 -177.7(5) . . . . ?
C312 N31 C309 C308 2.5(8) . . . . ?
C321 N32 C325 C324 -0.5(8) . . . . ?
C321 N32 C325 C329 -178.5(5) . . . . ?
C321 C322 C323 C324 -0.7(9) . . . . ?
C322 C323 C324 C325 0.6(9) . . . . ?
C322 C323 C324 C326 -179.7(6) . . . . ?
C323 C324 C325 N32 0.0(8) . . . . ?
C323 C324 C325 C329 177.9(6) . . . . ?
C323 C324 C326 C327 -178.6(7) . . . . ?
C324 C325 C329 N33 -178.8(5) . . . . ?
C324 C325 C329 C328 1.4(9) . . . . ?
C324 C326 C327 C328 0.1(11) . . . . ?
C325 N32 C321 C322 0.5(8) . . . . ?
C325 C324 C326 C327 1.1(10) . . . . ?
C326 C324 C325 N32 -179.7(5) . . . . ?
C326 C324 C325 C329 -1.8(8) . . . . ?
C326 C327 C328 C329 -0.6(9) . . . . ?
C326 C327 C328 C330 179.4(7) . . . . ?
C327 C328 C329 N33 -179.9(5) . . . . ?
C327 C328 C329 C325 -0.1(8) . . . . ?
C327 C328 C330 C331 179.2(6) . . . . ?
C328 C330 C331 C332 1.7(9) . . . . ?
C329 N33 C332 C331 1.3(8) . . . . ?
C329 C328 C330 C331 -0.7(9) . . . . ?
C330 C328 C329 N33 0.0(9) . . . . ?
C330 C328 C329 C325 179.8(6) . . . . ?
C330 C331 C332 N33 -2.1(9) . . . . ?
C332 N33 C329 C325 179.9(5) . . . . ?
C332 N33 C329 C328 -0.4(8) . . . . ?
C341 N34 C345 C344 -0.5(8) . . . . ?
C341 N34 C345 C349 -178.8(5) . . . . ?
C341 C342 C343 C344 -1.2(10) . . . . ?
C342 C343 C344 C345 0.8(9) . . . . ?
C342 C343 C344 C346 179.3(6) . . . . ?
C343 C344 C345 N34 0.1(8) . . . . ?
C343 C344 C345 C349 178.3(5) . . . . ?
C343 C344 C346 C347 -178.4(6) . . . . ?
C344 C345 C349 N35 179.6(5) . . . . ?
C344 C345 C349 C348 0.1(8) . . . . ?
C344 C346 C347 C348 0.3(10) . . . . ?
C345 N34 C341 C342 0.0(9) . . . . ?
C345 C344 C346 C347 0.2(9) . . . . ?
C346 C344 C345 N34 -178.5(5) . . . . ?
C346 C344 C345 C349 -0.4(8) . . . . ?
C346 C347 C348 C349 -0.5(9) . . . . ?
C346 C347 C348 C350 178.5(6) . . . . ?
C347 C348 C349 N35 -179.2(5) . . . . ?
C347 C348 C349 C345 0.3(8) . . . . ?
C347 C348 C350 C351 179.1(6) . . . . ?
C348 C350 C351 C352 1.8(10) . . . . ?
C349 N35 C352 C351 1.2(9) . . . . ?
C349 C348 C350 C351 -1.9(9) . . . . ?
C350 C348 C349 N35 1.8(9) . . . . ?
C350 C348 C349 C345 -178.8(5) . . . . ?
C350 C351 C352 N35 -1.5(10) . . . . ?
C352 N35 C349 C345 179.1(5) . . . . ?
C352 N35 C349 C348 -1.4(8) . . . . ?
Co3 N40 C401 C402 -177.1(4) . . . . ?
Co3 N40 C405 C404 177.7(4) . . . . ?
Co3 N40 C405 C409 -0.2(6) . . . . ?
Co3 N41 C409 C405 2.6(6) . . . . ?
Co3 N41 C409 C408 -176.6(5) . . . . ?
Co3 N41 C412 C411 174.4(5) . . . . ?
Co3 N42 C421 C422 177.1(4) . . . . ?
Co3 N42 C425 C424 -179.0(4) . . . . ?
Co3 N42 C425 C429 3.8(6) . . . . ?
Co3 N43 C429 C425 4.2(6) . . . . ?
Co3 N43 C429 C428 -179.2(5) . . . . ?
Co3 N43 C432 C431 175.4(5) . . . . ?
Co3 N44 C441 C442 173.7(4) . . . . ?
Co3 N44 C445 C444 -174.8(4) . . . . ?
Co3 N44 C445 C449 3.6(6) . . . . ?
Co3 N45 C449 C445 -2.3(6) . . . . ?
Co3 N45 C449 C448 175.3(4) . . . . ?
Co3 N45 C452 C451 -173.6(4) . . . . ?
N40 Co3 N41 C409 -2.2(4) . . . . ?
N40 Co3 N41 C412 -176.3(5) . . . . ?
N40 Co3 N42 C421 1.8(6) . . . . ?
N40 Co3 N42 C425 177.3(4) . . . . ?
N40 Co3 N43 C429 -41(5) . . . . ?
N40 Co3 N43 C432 142(5) . . . . ?
N40 Co3 N44 C441 93.5(5) . . . . ?
N40 Co3 N44 C445 -93.5(4) . . . . ?
N40 Co3 N45 C449 98.2(4) . . . . ?
N40 Co3 N45 C452 -85.8(5) . . . . ?
N40 C401 C402 C403 -1.7(9) . . . . ?
N40 C405 C409 N41 -1.6(7) . . . . ?
N40 C405 C409 C408 177.6(5) . . . . ?
N41 Co3 N40 C401 179.9(5) . . . . ?
N41 Co3 N40 C405 1.3(4) . . . . ?
N41 Co3 N42 C421 -82.5(5) . . . . ?
N41 Co3 N42 C425 93.0(4) . . . . ?
N41 Co3 N43 C429 -88.7(4) . . . . ?
N41 Co3 N43 C432 95.1(5) . . . . ?
N41 Co3 N44 C441 98(21) . . . . ?
N41 Co3 N44 C445 -89(18) . . . . ?
N41 Co3 N45 C449 -177.3(4) . . . . ?
N41 Co3 N45 C452 -1.3(5) . . . . ?
N42 Co3 N40 C401 92.9(5) . . . . ?
N42 Co3 N40 C405 -85.7(4) . . . . ?
N42 Co3 N41 C409 91.4(4) . . . . ?
N42 Co3 N41 C412 -82.7(5) . . . . ?
N42 Co3 N43 C429 -1.7(4) . . . . ?
N42 Co3 N43 C432 -177.9(5) . . . . ?
N42 Co3 N44 C441 -0.1(5) . . . . ?
N42 Co3 N44 C445 173.0(4) . . . . ?
N42 Co3 N45 C449 -54(3) . . . . ?
N42 Co3 N45 C452 122(3) . . . . ?
N42 C421 C422 C423 0.1(10) . . . . ?
N42 C425 C429 N43 -5.5(8) . . . . ?
N42 C425 C429 C428 177.8(5) . . . . ?
N43 Co3 N40 C401 133(5) . . . . ?
N43 Co3 N40 C405 -46(5) . . . . ?
N43 Co3 N41 C409 176.1(4) . . . . ?
N43 Co3 N41 C412 2.1(5) . . . . ?
N43 Co3 N42 C421 -176.7(6) . . . . ?
N43 Co3 N42 C425 -1.2(4) . . . . ?
N43 Co3 N44 C441 -84.8(5) . . . . ?
N43 Co3 N44 C445 88.2(4) . . . . ?
N43 Co3 N45 C449 -83.2(4) . . . . ?
N43 Co3 N45 C452 92.8(5) . . . . ?
N44 Co3 N40 C401 -0.1(5) . . . . ?
N44 Co3 N40 C405 -178.8(4) . . . . ?
N44 Co3 N41 C409 -6(18) . . . . ?
N44 Co3 N41 C412 179(100) . . . . ?
N44 Co3 N42 C421 96.8(5) . . . . ?
N44 Co3 N42 C425 -87.7(4) . . . . ?
N44 Co3 N43 C429 91.3(4) . . . . ?
N44 Co3 N43 C432 -84.9(5) . . . . ?
N44 Co3 N45 C449 3.4(3) . . . . ?
N44 Co3 N45 C452 179.4(5) . . . . ?
N44 C441 C442 C443 -1.2(9) . . . . ?
N44 C445 C449 N45 -0.9(8) . . . . ?
N44 C445 C449 C448 -178.6(5) . . . . ?
N45 Co3 N40 C401 -85.3(5) . . . . ?
N45 Co3 N40 C405 96.0(4) . . . . ?
N45 Co3 N41 C409 -91.8(4) . . . . ?
N45 Co3 N41 C412 94.2(5) . . . . ?
N45 Co3 N42 C421 154(3) . . . . ?
N45 Co3 N42 C425 -31(3) . . . . ?
N45 Co3 N43 C429 176.5(4) . . . . ?
N45 Co3 N43 C432 0.2(5) . . . . ?
N45 Co3 N44 C441 -176.9(5) . . . . ?
N45 Co3 N44 C445 -3.9(3) . . . . ?
C401 N40 C405 C404 -1.1(8) . . . . ?
C401 N40 C405 C409 -179.0(5) . . . . ?
C401 C402 C403 C404 1.4(9) . . . . ?
C402 C403 C404 C405 -1.0(8) . . . . ?
C402 C403 C404 C406 178.2(6) . . . . ?
C403 C404 C405 N40 0.9(8) . . . . ?
C403 C404 C405 C409 178.7(5) . . . . ?
C403 C404 C406 C407 -178.4(6) . . . . ?
C404 C405 C409 N41 -179.6(5) . . . . ?
C404 C405 C409 C408 -0.4(8) . . . . ?
C404 C406 C407 C408 -0.1(10) . . . . ?
C405 N40 C401 C402 1.5(8) . . . . ?
C405 C404 C406 C407 0.8(10) . . . . ?
C406 C404 C405 N40 -178.4(5) . . . . ?
C406 C404 C405 C409 -0.6(8) . . . . ?
C406 C407 C408 C409 -0.8(10) . . . . ?
C406 C407 C408 C410 178.2(6) . . . . ?
C407 C408 C409 N41 -179.7(5) . . . . ?
C407 C408 C409 C405 1.1(9) . . . . ?
C407 C408 C410 C411 -178.4(7) . . . . ?
C408 C410 C411 C412 -1.7(10) . . . . ?
C409 N41 C412 C411 0.7(8) . . . . ?
C409 C408 C410 C411 0.6(9) . . . . ?
C410 C408 C409 N41 1.2(9) . . . . ?
C410 C408 C409 C405 -178.0(5) . . . . ?
C410 C411 C412 N41 1.1(10) . . . . ?
C412 N41 C409 C405 177.4(5) . . . . ?
C412 N41 C409 C408 -1.8(8) . . . . ?
C421 N42 C425 C424 -2.9(8) . . . . ?
C421 N42 C425 C429 179.9(5) . . . . ?
C421 C422 C423 C424 -1.2(9) . . . . ?
C422 C423 C424 C425 0.3(8) . . . . ?
C422 C423 C424 C426 178.8(6) . . . . ?
C423 C424 C425 N42 1.8(8) . . . . ?
C423 C424 C425 C429 178.9(5) . . . . ?
C423 C424 C426 C427 -179.3(6) . . . . ?
C424 C425 C429 N43 177.2(5) . . . . ?
C424 C425 C429 C428 0.5(9) . . . . ?
C424 C426 C427 C428 0.7(10) . . . . ?
C425 N42 C421 C422 1.8(9) . . . . ?
C425 C424 C426 C427 -0.8(9) . . . . ?
C426 C424 C425 N42 -176.9(5) . . . . ?
C426 C424 C425 C429 0.2(8) . . . . ?
C426 C427 C428 C429 0.0(10) . . . . ?
C426 C427 C428 C430 179.0(7) . . . . ?
C427 C428 C429 N43 -177.1(5) . . . . ?
C427 C428 C429 C425 -0.6(9) . . . . ?
C427 C428 C430 C431 178.8(6) . . . . ?
C428 C430 C431 C432 -0.7(10) . . . . ?
C429 N43 C432 C431 -0.6(9) . . . . ?
C429 C428 C430 C431 -2.2(9) . . . . ?
C430 C428 C429 N43 3.8(9) . . . . ?
C430 C428 C429 C425 -179.7(6) . . . . ?
C430 C431 C432 N43 2.2(10) . . . . ?
C432 N43 C429 C425 -179.1(5) . . . . ?
C432 N43 C429 C428 -2.5(8) . . . . ?
C441 N44 C445 C444 -0.9(8) . . . . ?
C441 N44 C445 C449 177.5(5) . . . . ?
C441 C442 C443 C444 0.9(9) . . . . ?
C442 C443 C444 C445 -0.7(9) . . . . ?
C442 C443 C444 C446 -177.9(5) . . . . ?
C443 C444 C445 N44 0.7(8) . . . . ?
C443 C444 C445 C449 -177.6(5) . . . . ?
C443 C444 C446 C447 177.8(6) . . . . ?
C444 C445 C449 N45 177.6(5) . . . . ?
C444 C445 C449 C448 -0.1(9) . . . . ?
C444 C446 C447 C448 -0.7(10) . . . . ?
C445 N44 C441 C442 1.1(8) . . . . ?
C445 C444 C446 C447 0.6(9) . . . . ?
C446 C444 C445 N44 178.1(5) . . . . ?
C446 C444 C445 C449 -0.2(8) . . . . ?
C446 C447 C448 C449 0.4(9) . . . . ?
C446 C447 C448 C450 -176.3(6) . . . . ?
C447 C448 C449 N45 -177.5(5) . . . . ?
C447 C448 C449 C445 0.0(8) . . . . ?
C447 C448 C450 C451 178.0(5) . . . . ?
C448 C450 C451 C452 -0.4(8) . . . . ?
C449 N45 C452 C451 2.2(8) . . . . ?
C449 C448 C450 C451 1.3(8) . . . . ?
C450 C448 C449 N45 -0.5(8) . . . . ?
C450 C448 C449 C445 177.0(5) . . . . ?
C450 C451 C452 N45 -1.4(8) . . . . ?
C452 N45 C449 C445 -178.8(5) . . . . ?
C452 N45 C449 C448 -1.2(8) . . . . ?
B1 O11 C11 O10 178.5(6) . . . . ?
B1 O11 C11 C12 -3.8(7) . . . . ?
B1 O12 C12 C11 -12.4(6) . . . . ?
B1 O12 C12 C13 110.0(6) . . . . ?
B1 O21 C21 O20 177.4(6) . . . . ?
B1 O21 C21 C22 -2.3(6) . . . . ?
B1 O22 C22 C21 -11.9(6) . . . . ?
B1 O22 C22 C23 109.7(5) . . . . ?
B2 O31 C31 O30 178.1(5) . . . . ?
B2 O31 C31 C32 -2.7(6) . . . . ?
B2 O32 C32 C31 -13.9(6) . . . . ?
B2 O32 C32 C33 109.0(6) . . . . ?
B2 O41 C41 O40 176.5(6) . . . . ?
B2 O41 C41 C42 -4.7(7) . . . . ?
B2 O42 C42 C41 -11.9(6) . . . . ?
B2 O42 C42 C43 109.8(6) . . . . ?
B3 O51 C51 O50 176.8(6) . . . . ?
B3 O51 C51 C52 -1.9(6) . . . . ?
B3 O52 C52 C51 -12.4(6) . . . . ?
B3 O52 C52 C53 111.5(6) . . . . ?
B3 O61 C61 O60 177.4(6) . . . . ?
B3 O61 C61 C62 -1.9(6) . . . . ?
B3 O62 C62 C61 -12.8(6) . . . . ?
B3 O62 C62 C63 108.0(6) . . . . ?
B4 O71 C71 O70 173.6(6) . . . . ?
B4 O71 C71 C72 -4.5(6) . . . . ?
B4 O72 C72 C71 -10.7(6) . . . . ?
B4 O72 C72 C73 109.5(6) . . . . ?
B4 O81 C81 O80 173.7(7) . . . . ?
B4 O81 C81 C82 -4.1(7) . . . . ?
B4 O82 C82 C81 -11.8(7) . . . . ?
B4 O82 C82 C83 110.9(6) . . . . ?
B5 O91 C91 O90 178.8(6) . . . . ?
B5 O91 C91 C92 -3.1(7) . . . . ?
B5 O92 C92 C91 -3.8(7) . . . . ?
B5 O92 C92 C93 118.8(6) . . . . ?
B5 O101 C101 O100 -173.4(7) . . . . ?
B5 O101 C101 C102 4.2(8) . . . . ?
B5 O102 C102 C101 -6.3(7) . . . . ?
B5 O102 C102 C103 109.6(7) . . . . ?
B6 O111 C111 O110 179.7(6) . . . . ?
B6 O111 C111 C112 -1.8(6) . . . . ?
B6 O112 C112 C111 -11.8(6) . . . . ?
B6 O112 C112 C113 111.8(5) . . . . ?
B6 O121 C121 O120 179.3(5) . . . . ?
B6 O121 C121 C122 0.8(6) . . . . ?
B6 O122 C122 C121 -13.9(6) . . . . ?
B6 O122 C122 C123 109.3(5) . . . . ?
B7 O131 C131 O130 -171.6(7) . . . . ?
B7 O131 C131 C132 5.2(7) . . . . ?
B7 O132 C132 C131 -8.6(7) . . . . ?
B7 O132 C132 C133 110.8(6) . . . . ?
B7 O141 C141 O140 -178.2(6) . . . . ?
B7 O141 C141 C142 0.3(6) . . . . ?
B7 O142 C142 C141 -3.3(6) . . . . ?
B7 O142 C142 C143 120.7(6) . . . . ?
B8 O151 C151 O150 178.8(5) . . . . ?
B8 O151 C151 C152 -2.4(6) . . . . ?
B8 O152 C152 C151 -12.9(5) . . . . ?
B8 O152 C152 C153 109.3(5) . . . . ?
B8 O161 C161 O160 174.5(6) . . . . ?
B8 O161 C161 C162 -4.8(6) . . . . ?
B8 O162 C162 C161 -8.9(6) . . . . ?
B8 O162 C162 C163 111.3(5) . . . . ?
B9 O171 C171 O170 -177.3(6) . . . . ?
B9 O171 C171 C172 -0.6(6) . . . . ?
B9 O172 C172 C171 -2.8(6) . . . . ?
B9 O172 C172 C173 119.7(6) . . . . ?
B9 O181 C181 O180 -172.1(6) . . . . ?
B9 O181 C181 C182 3.0(7) . . . . ?
B9 O182 C182 C181 -6.8(6) . . . . ?
B9 O182 C182 C183 113.2(6) . . . . ?
O10 C11 C12 O12 -172.2(6) . . . . ?
O10 C11 C12 C13 66.3(8) . . . . ?
O11 B1 O12 C12 10.4(6) . . . . ?
O11 B1 O21 C21 117.2(5) . . . . ?
O11 B1 O22 C22 -107.4(5) . . . . ?
O11 C11 C12 O12 10.1(7) . . . . ?
O11 C11 C12 C13 -111.4(6) . . . . ?
O12 B1 O11 C11 -3.9(6) . . . . ?
O12 B1 O21 C21 -128.4(5) . . . . ?
O12 B1 O22 C22 133.1(5) . . . . ?
O12 C12 C13 C14 -56.4(7) . . . . ?
O12 C12 C13 C18 120.6(6) . . . . ?
O20 C21 C22 O22 -170.9(6) . . . . ?
O20 C21 C22 C23 66.1(7) . . . . ?
O21 B1 O11 C11 115.3(5) . . . . ?
O21 B1 O12 C12 -106.1(5) . . . . ?
O21 B1 O22 C22 10.7(6) . . . . ?
O21 C21 C22 O22 8.7(6) . . . . ?
O21 C21 C22 C23 -114.2(5) . . . . ?
O22 B1 O11 C11 -128.3(5) . . . . ?
O22 B1 O12 C12 135.3(5) . . . . ?
O22 B1 O21 C21 -5.0(6) . . . . ?
O22 C22 C23 C24 -27.4(8) . . . . ?
O22 C22 C23 C28 155.3(6) . . . . ?
O30 C31 C32 O32 -170.5(5) . . . . ?
O30 C31 C32 C33 64.6(8) . . . . ?
O31 B2 O32 C32 12.4(6) . . . . ?
O31 B2 O41 C41 118.7(5) . . . . ?
O31 B2 O42 C42 -107.4(6) . . . . ?
O31 C31 C32 O32 10.2(6) . . . . ?
O31 C31 C32 C33 -114.6(6) . . . . ?
O32 B2 O31 C31 -5.6(6) . . . . ?
O32 B2 O41 C41 -127.2(6) . . . . ?
O32 B2 O42 C42 133.1(5) . . . . ?
O32 C32 C33 C34 -35.1(8) . . . . ?
O32 C32 C33 C38 147.9(6) . . . . ?
O40 C41 C42 O42 -171.1(7) . . . . ?
O40 C41 C42 C43 66.1(9) . . . . ?
O41 B2 O31 C31 114.2(5) . . . . ?
O41 B2 O32 C32 -103.3(5) . . . . ?
O41 B2 O42 C42 9.2(6) . . . . ?
O41 C41 C42 O42 10.1(7) . . . . ?
O41 C41 C42 C43 -112.6(6) . . . . ?
O42 B2 O31 C31 -130.6(5) . . . . ?
O42 B2 O32 C32 137.2(5) . . . . ?
O42 B2 O41 C41 -2.4(6) . . . . ?
O42 C42 C43 C44 -51.5(7) . . . . ?
O42 C42 C43 C48 127.5(5) . . . . ?
O50 C51 C52 O52 -170.0(5) . . . . ?
O50 C51 C52 C53 67.0(7) . . . . ?
O51 B3 O52 C52 11.6(6) . . . . ?
O51 B3 O61 C61 116.3(5) . . . . ?
O51 B3 O62 C62 -104.5(5) . . . . ?
O51 C51 C52 O52 8.8(6) . . . . ?
O51 C51 C52 C53 -114.3(5) . . . . ?
O52 B3 O51 C51 -5.8(6) . . . . ?
O52 B3 O61 C61 -129.0(5) . . . . ?
O52 B3 O62 C62 135.4(5) . . . . ?
O52 C52 C53 C54 -57.1(7) . . . . ?
O52 C52 C53 C58 122.0(5) . . . . ?
O60 C61 C62 O62 -170.5(6) . . . . ?
O60 C61 C62 C63 66.8(8) . . . . ?
O61 B3 O51 C51 114.9(5) . . . . ?
O61 B3 O52 C52 -104.0(6) . . . . ?
O61 B3 O62 C62 11.5(6) . . . . ?
O61 C61 C62 O62 8.8(6) . . . . ?
O61 C61 C62 C63 -113.9(5) . . . . ?
O62 B3 O51 C51 -130.4(5) . . . . ?
O62 B3 O52 C52 137.6(5) . . . . ?
O62 B3 O61 C61 -5.6(6) . . . . ?
O62 C62 C63 C64 -17.6(9) . . . . ?
O62 C62 C63 C68 161.2(6) . . . . ?
O70 C71 C72 O72 -168.6(6) . . . . ?
O70 C71 C72 C73 68.7(7) . . . . ?
O71 B4 O72 C72 8.2(6) . . . . ?
O71 B4 O81 C81 118.0(6) . . . . ?
O71 B4 O82 C82 -108.0(6) . . . . ?
O71 C71 C72 O72 9.5(6) . . . . ?
O71 C71 C72 C73 -113.1(5) . . . . ?
O72 B4 O71 C71 -1.9(7) . . . . ?
O72 B4 O81 C81 -126.4(6) . . . . ?
O72 B4 O82 C82 132.1(6) . . . . ?
O72 C72 C73 C74 -31.5(8) . . . . ?
O72 C72 C73 C78 148.3(6) . . . . ?
O80 C81 C82 O82 -168.0(7) . . . . ?
O80 C81 C82 C83 69.0(9) . . . . ?
O81 B4 O71 C71 118.3(5) . . . . ?
O81 B4 O72 C72 -109.4(6) . . . . ?
O81 B4 O82 C82 9.6(7) . . . . ?
O81 C81 C82 O82 9.8(7) . . . . ?
O81 C81 C82 C83 -113.2(6) . . . . ?
O82 B4 O71 C71 -126.6(6) . . . . ?
O82 B4 O72 C72 132.8(5) . . . . ?
O82 B4 O81 C81 -3.0(7) . . . . ?
O82 C82 C83 C84 -57.1(8) . . . . ?
O82 C82 C83 C88 121.9(7) . . . . ?
O90 C91 C92 O92 -177.7(6) . . . . ?
O90 C91 C92 C93 58.7(9) . . . . ?
O91 B5 O92 C92 2.1(7) . . . . ?
O91 B5 O101 C101 112.6(6) . . . . ?
O91 B5 O102 C102 -109.4(7) . . . . ?
O91 C91 C92 O92 4.2(7) . . . . ?
O91 C91 C92 C93 -119.3(6) . . . . ?
O92 B5 O91 C91 0.7(7) . . . . ?
O92 B5 O101 C101 -132.3(6) . . . . ?
O92 B5 O102 C102 130.5(6) . . . . ?
O92 C92 C93 C94 -16.0(8) . . . . ?
O92 C92 C93 C98 167.9(6) . . . . ?
O100 C101 C102 O102 178.7(7) . . . . ?
O100 C101 C102 C103 57.4(10) . . . . ?
O101 B5 O91 C91 119.8(6) . . . . ?
O101 B5 O92 C92 -115.7(6) . . . . ?
O101 B5 O102 C102 8.7(7) . . . . ?
O101 C101 C102 O102 1.2(8) . . . . ?
O101 C101 C102 C103 -120.2(6) . . . . ?
O102 B5 O91 C91 -125.2(6) . . . . ?
O102 B5 O92 C92 126.4(6) . . . . ?
O102 B5 O101 C101 -7.8(7) . . . . ?
O102 C102 C103 C104 -31.0(9) . . . . ?
O102 C102 C103 C108 155.6(6) . . . . ?
O110 C111 C112 O112 -173.2(5) . . . . ?
O110 C111 C112 C113 63.7(8) . . . . ?
O111 B6 O112 C112 10.9(6) . . . . ?
O111 B6 O121 C121 112.8(5) . . . . ?
O111 B6 O122 C122 -101.4(5) . . . . ?
O111 C111 C112 O112 8.3(6) . . . . ?
O111 C111 C112 C113 -114.8(5) . . . . ?
O112 B6 O111 C111 -5.4(6) . . . . ?
O112 B6 O121 C121 -130.7(5) . . . . ?
O112 B6 O122 C122 136.8(5) . . . . ?
O112 C112 C113 C114 -58.2(7) . . . . ?
O112 C112 C113 C118 120.4(6) . . . . ?
O120 C121 C122 O122 -170.6(5) . . . . ?
O120 C121 C122 C123 66.4(7) . . . . ?
O121 B6 O111 C111 116.1(5) . . . . ?
O121 B6 O112 C112 -106.2(5) . . . . ?
O121 B6 O122 C122 14.3(6) . . . . ?
O121 C121 C122 O122 7.9(6) . . . . ?
O121 C121 C122 C123 -115.2(5) . . . . ?
O122 B6 O111 C111 -130.8(5) . . . . ?
O122 B6 O112 C112 137.8(5) . . . . ?
O122 B6 O121 C121 -8.9(6) . . . . ?
O122 C122 C123 C124 -23.7(7) . . . . ?
O122 C122 C123 C128 156.4(5) . . . . ?
O130 C131 C132 O132 178.7(7) . . . . ?
O130 C131 C132 C133 53.4(9) . . . . ?
O131 B7 O132 C132 11.5(7) . . . . ?
O131 B7 O141 C141 117.3(5) . . . . ?
O131 B7 O142 C142 -113.4(6) . . . . ?
O131 C131 C132 O132 1.8(7) . . . . ?
O131 C131 C132 C133 -123.5(6) . . . . ?
O132 B7 O131 C131 -10.2(7) . . . . ?
O132 B7 O141 C141 -128.9(5) . . . . ?
O132 B7 O142 C142 128.0(6) . . . . ?
O132 C132 C133 C134 -32.5(9) . . . . ?
O132 C132 C133 C138 153.6(6) . . . . ?
O140 C141 C142 O142 -179.7(5) . . . . ?
O140 C141 C142 C143 54.2(8) . . . . ?
O141 B7 O131 C131 109.2(6) . . . . ?
O141 B7 O132 C132 -104.8(6) . . . . ?
O141 B7 O142 C142 3.4(6) . . . . ?
O141 C141 C142 O142 1.9(6) . . . . ?
O141 C141 C142 C143 -124.3(5) . . . . ?
O142 B7 O131 C131 -135.7(6) . . . . ?
O142 B7 O132 C132 134.4(6) . . . . ?
O142 B7 O141 C141 -2.3(7) . . . . ?
O142 C142 C143 C144 -23.2(8) . . . . ?
O142 C142 C143 C148 160.2(6) . . . . ?
O150 C151 C152 O152 -171.8(5) . . . . ?
O150 C151 C152 C153 65.5(7) . . . . ?
O151 B8 O152 C152 11.6(6) . . . . ?
O151 B8 O161 C161 119.5(5) . . . . ?
O151 B8 O162 C162 -110.8(5) . . . . ?
O151 C151 C152 O152 9.4(5) . . . . ?
O151 C151 C152 C153 -113.2(5) . . . . ?
O152 B8 O151 C151 -5.2(6) . . . . ?
O152 B8 O161 C161 -125.5(5) . . . . ?
O152 B8 O162 C162 131.3(5) . . . . ?
O152 C152 C153 C154 -37.5(7) . . . . ?
O152 C152 C153 C158 142.2(5) . . . . ?
O160 C161 C162 O162 -170.8(6) . . . . ?
O160 C161 C162 C163 67.8(8) . . . . ?
O161 B8 O151 C151 116.0(5) . . . . ?
O161 B8 O152 C152 -105.7(5) . . . . ?
O161 B8 O162 C162 6.4(6) . . . . ?
O161 C161 C162 O162 8.4(6) . . . . ?
O161 C161 C162 C163 -113.0(5) . . . . ?
O162 B8 O151 C151 -128.8(5) . . . . ?
O162 B8 O152 C152 134.4(5) . . . . ?
O162 B8 O161 C161 -0.7(6) . . . . ?
O162 C162 C163 C164 -54.1(7) . . . . ?
O162 C162 C163 C168 127.6(5) . . . . ?
O170 C171 C172 O172 178.7(6) . . . . ?
O170 C171 C172 C173 53.4(9) . . . . ?
O171 B9 O172 C172 2.4(6) . . . . ?
O171 B9 O181 C181 110.5(5) . . . . ?
O171 B9 O182 C182 -107.1(5) . . . . ?
O171 C171 C172 O172 2.1(6) . . . . ?
O171 C171 C172 C173 -123.2(5) . . . . ?
O172 B9 O171 C171 -1.1(6) . . . . ?
O172 B9 O181 C181 -134.2(5) . . . . ?
O172 B9 O182 C182 132.9(6) . . . . ?
O172 C172 C173 C174 -28.5(8) . . . . ?
O172 C172 C173 C178 157.2(5) . . . . ?
O180 C181 C182 O182 177.4(6) . . . . ?
O180 C181 C182 C183 53.7(8) . . . . ?
O181 B9 O171 C171 119.2(5) . . . . ?
O181 B9 O172 C172 -114.6(5) . . . . ?
O181 B9 O182 C182 8.3(6) . . . . ?
O181 C181 C182 O182 2.3(7) . . . . ?
O181 C181 C182 C183 -121.4(6) . . . . ?
O182 B9 O171 C171 -128.0(5) . . . . ?
O182 B9 O172 C172 125.6(6) . . . . ?
O182 B9 O181 C181 -7.0(6) . . . . ?
O182 C182 C183 C184 -44.1(8) . . . . ?
O182 C182 C183 C188 141.4(6) . . . . ?
C11 C12 C13 C14 60.9(7) . . . . ?
C11 C12 C13 C18 -122.2(6) . . . . ?
C12 C13 C14 C15 178.2(5) . . . . ?
C12 C13 C18 C17 -177.2(5) . . . . ?
C13 C14 C15 C16 -0.9(8) . . . . ?
C14 C13 C18 C17 -0.2(8) . . . . ?
C14 C15 C16 C17 -0.4(9) . . . . ?
C15 C16 C17 C18 1.4(9) . . . . ?
C16 C17 C18 C13 -1.1(9) . . . . ?
C18 C13 C14 C15 1.2(8) . . . . ?
C21 C22 C23 C24 90.5(7) . . . . ?
C21 C22 C23 C28 -86.7(7) . . . . ?
C22 C23 C24 C25 -177.2(6) . . . . ?
C22 C23 C28 C27 175.1(6) . . . . ?
C23 C24 C25 C26 1.0(11) . . . . ?
C24 C23 C28 C27 -2.1(10) . . . . ?
C24 C25 C26 C27 -0.1(11) . . . . ?
C25 C26 C27 C28 -1.9(11) . . . . ?
C26 C27 C28 C23 3.1(11) . . . . ?
C28 C23 C24 C25 0.1(10) . . . . ?
C31 C32 C33 C34 84.2(7) . . . . ?
C31 C32 C33 C38 -92.8(7) . . . . ?
C32 C33 C34 C35 -179.2(6) . . . . ?
C32 C33 C38 C37 178.4(6) . . . . ?
C33 C34 C35 C36 3.2(10) . . . . ?
C34 C33 C38 C37 1.4(10) . . . . ?
C34 C35 C36 C37 -3.5(10) . . . . ?
C35 C36 C37 C38 2.7(11) . . . . ?
C36 C37 C38 C33 -1.7(11) . . . . ?
C38 C33 C34 C35 -2.1(10) . . . . ?
C41 C42 C43 C44 66.6(7) . . . . ?
C41 C42 C43 C48 -114.5(6) . . . . ?
C42 C43 C44 C45 -179.5(5) . . . . ?
C42 C43 C48 C47 -179.3(5) . . . . ?
C43 C44 C45 C46 -2.1(9) . . . . ?
C44 C43 C48 C47 -0.4(8) . . . . ?
C44 C45 C46 C47 1.4(9) . . . . ?
C45 C46 C47 C48 -0.2(9) . . . . ?
C46 C47 C48 C43 -0.3(9) . . . . ?
C48 C43 C44 C45 1.6(8) . . . . ?
C51 C52 C53 C54 59.9(7) . . . . ?
C51 C52 C53 C58 -121.0(6) . . . . ?
C52 C53 C54 C55 -179.4(5) . . . . ?
C52 C53 C58 C57 -178.5(5) . . . . ?
C53 C54 C55 C56 -1.4(9) . . . . ?
C54 C53 C58 C57 0.6(8) . . . . ?
C54 C55 C56 C57 -0.8(9) . . . . ?
C55 C56 C57 C58 2.8(9) . . . . ?
C56 C57 C58 C53 -2.7(9) . . . . ?
C58 C53 C54 C55 1.5(8) . . . . ?
C61 C62 C63 C64 100.4(7) . . . . ?
C61 C62 C63 C68 -80.7(7) . . . . ?
C62 C63 C64 C65 178.6(6) . . . . ?
C62 C63 C68 C67 178.9(7) . . . . ?
C63 C64 C65 C66 1.0(11) . . . . ?
C64 C63 C68 C67 -2.2(11) . . . . ?
C64 C65 C66 C67 0.7(11) . . . . ?
C65 C66 C67 C68 -3.0(11) . . . . ?
C66 C67 C68 C63 3.8(12) . . . . ?
C68 C63 C64 C65 -0.3(11) . . . . ?
C71 C72 C73 C74 86.3(7) . . . . ?
C71 C72 C73 C78 -93.9(7) . . . . ?
C72 C73 C74 C75 179.2(6) . . . . ?
C72 C73 C78 C77 179.4(7) . . . . ?
C73 C74 C75 C76 0.7(11) . . . . ?
C74 C73 C78 C77 -0.8(11) . . . . ?
C74 C75 C76 C77 0.5(12) . . . . ?
C75 C76 C77 C78 -1.9(12) . . . . ?
C76 C77 C78 C73 2.1(12) . . . . ?
C78 C73 C74 C75 -0.5(10) . . . . ?
C81 C82 C83 C84 60.6(8) . . . . ?
C81 C82 C83 C88 -120.4(6) . . . . ?
C82 C83 C84 C85 -179.3(7) . . . . ?
C82 C83 C88 C87 179.3(5) . . . . ?
C83 C84 C85 C86 -0.4(12) . . . . ?
C84 C83 C88 C87 -1.7(9) . . . . ?
C84 C85 C86 C87 -1.0(12) . . . . ?
C85 C86 C87 C88 1.0(10) . . . . ?
C86 C87 C88 C83 0.4(10) . . . . ?
C88 C83 C84 C85 1.7(11) . . . . ?
C91 C92 C93 C94 102.3(7) . . . . ?
C91 C92 C93 C98 -73.8(8) . . . . ?
C92 C93 C94 C95 -178.3(6) . . . . ?
C92 C93 C98 C97 178.0(6) . . . . ?
C93 C94 C95 C96 2.4(10) . . . . ?
C94 C93 C98 C97 1.8(10) . . . . ?
C94 C95 C96 C97 -2.1(11) . . . . ?
C95 C96 C97 C98 1.6(11) . . . . ?
C96 C97 C98 C93 -1.5(10) . . . . ?
C98 C93 C94 C95 -2.2(10) . . . . ?
C101 C102 C103 C104 81.9(8) . . . . ?
C101 C102 C103 C108 -91.5(8) . . . . ?
C102 C103 C104 C105 -173.6(7) . . . . ?
C102 C103 C108 C107 174.1(7) . . . . ?
C103 C104 C105 C106 1.7(12) . . . . ?
C104 C103 C108 C107 0.7(11) . . . . ?
C104 C105 C106 C107 -3.4(12) . . . . ?
C105 C106 C107 C108 3.6(12) . . . . ?
C106 C107 C108 C103 -2.2(12) . . . . ?
C108 C103 C104 C105 -0.4(11) . . . . ?
C111 C112 C113 C114 60.8(7) . . . . ?
C111 C112 C113 C118 -120.6(6) . . . . ?
C112 C113 C114 C115 177.4(5) . . . . ?
C112 C113 C118 C117 -178.1(5) . . . . ?
C113 C114 C115 C116 1.5(9) . . . . ?
C114 C113 C118 C117 0.5(8) . . . . ?
C114 C115 C116 C117 -1.0(9) . . . . ?
C115 C116 C117 C118 0.3(9) . . . . ?
C116 C117 C118 C113 -0.1(9) . . . . ?
C118 C113 C114 C115 -1.3(8) . . . . ?
C121 C122 C123 C124 94.4(6) . . . . ?
C121 C122 C123 C128 -85.6(6) . . . . ?
C122 C123 C124 C125 -179.2(6) . . . . ?
C122 C123 C128 C127 179.1(6) . . . . ?
C123 C124 C125 C126 -2.3(10) . . . . ?
C124 C123 C128 C127 -0.8(9) . . . . ?
C124 C125 C126 C127 3.9(10) . . . . ?
C125 C126 C127 C128 -3.9(10) . . . . ?
C126 C127 C128 C123 2.4(10) . . . . ?
C128 C123 C124 C125 0.8(9) . . . . ?
C131 C132 C133 C134 84.0(7) . . . . ?
C131 C132 C133 C138 -89.8(7) . . . . ?
C132 C133 C134 C135 -173.8(6) . . . . ?
C132 C133 C138 C137 173.3(6) . . . . ?
C133 C134 C135 C136 0.5(11) . . . . ?
C134 C133 C138 C137 -0.7(10) . . . . ?
C134 C135 C136 C137 -0.7(11) . . . . ?
C135 C136 C137 C138 0.1(11) . . . . ?
C136 C137 C138 C133 0.6(11) . . . . ?
C138 C133 C134 C135 0.2(10) . . . . ?
C141 C142 C143 C144 98.6(7) . . . . ?
C141 C142 C143 C148 -78.0(8) . . . . ?
C142 C143 C144 C145 -177.7(6) . . . . ?
C142 C143 C148 C147 175.8(6) . . . . ?
C143 C144 C145 C146 2.9(11) . . . . ?
C144 C143 C148 C147 -0.7(10) . . . . ?
C144 C145 C146 C147 -2.9(11) . . . . ?
C145 C146 C147 C148 1.1(11) . . . . ?
C146 C147 C148 C143 0.8(11) . . . . ?
C148 C143 C144 C145 -1.1(10) . . . . ?
C151 C152 C153 C154 80.4(6) . . . . ?
C151 C152 C153 C158 -99.9(6) . . . . ?
C152 C153 C154 C155 179.1(5) . . . . ?
C152 C153 C158 C157 -178.3(5) . . . . ?
C153 C154 C155 C156 -0.8(8) . . . . ?
C154 C153 C158 C157 1.4(8) . . . . ?
C154 C155 C156 C157 1.5(9) . . . . ?
C155 C156 C157 C158 -0.7(9) . . . . ?
C156 C157 C158 C153 -0.8(9) . . . . ?
C158 C153 C154 C155 -0.6(8) . . . . ?
C161 C162 C163 C164 62.0(7) . . . . ?
C161 C162 C163 C168 -116.3(6) . . . . ?
C162 C163 C164 C165 -179.5(5) . . . . ?
C162 C163 C168 C167 179.7(5) . . . . ?
C163 C164 C165 C166 1.7(9) . . . . ?
C164 C163 C168 C167 1.4(8) . . . . ?
C164 C165 C166 C167 -2.3(9) . . . . ?
C165 C166 C167 C168 2.5(10) . . . . ?
C166 C167 C168 C163 -2.1(9) . . . . ?
C168 C163 C164 C165 -1.2(8) . . . . ?
C171 C172 C173 C174 91.4(7) . . . . ?
C171 C172 C173 C178 -82.9(7) . . . . ?
C172 C173 C174 C175 -173.7(6) . . . . ?
C172 C173 C178 C177 172.7(6) . . . . ?
C173 C174 C175 C176 0.8(10) . . . . ?
C174 C173 C178 C177 -1.5(9) . . . . ?
C174 C175 C176 C177 -1.3(11) . . . . ?
C175 C176 C177 C178 0.3(10) . . . . ?
C176 C177 C178 C173 1.1(10) . . . . ?
C178 C173 C174 C175 0.6(9) . . . . ?
C181 C182 C183 C184 74.3(7) . . . . ?
C181 C182 C183 C188 -100.2(7) . . . . ?
C182 C183 C184 C185 -173.2(6) . . . . ?
C182 C183 C188 C187 171.0(6) . . . . ?
C183 C184 C185 C186 2.0(11) . . . . ?
C184 C183 C188 C187 -3.7(10) . . . . ?
C184 C185 C186 C187 -3.3(11) . . . . ?
C185 C186 C187 C188 1.1(11) . . . . ?
C186 C187 C188 C183 2.5(11) . . . . ?
C188 C183 C184 C185 1.5(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.372 176.3 23.8 ?
2 0.067 0.067 0.890 61.5 15.4 ?
3 -0.053 0.233 0.906 54.7 14.0 ?
4 0.000 0.500 0.462 35.8 0.0 ?
5 0.053 0.767 -0.094 54.7 13.8 ?
6 -0.067 0.933 0.890 61.5 15.5 ?
7 0.110 0.607 0.792 56.5 14.4 ?
8 0.145 0.187 0.332 65.2 11.7 ?
9 0.240 0.853 0.201 62.9 11.9 ?
10 0.260 0.353 0.799 62.9 11.9 ?
11 0.355 0.687 0.668 65.2 11.7 ?
12 0.500 0.500 0.628 176.3 23.8 ?
13 0.390 0.107 0.208 56.5 14.3 ?
14 0.433 0.567 0.110 61.5 15.4 ?
15 0.447 0.267 0.094 54.7 13.9 ?
16 0.500 0.000 0.538 35.8 0.0 ?
17 0.567 0.433 0.110 61.5 15.5 ?
18 0.553 0.733 0.094 54.7 14.0 ?
19 0.610 0.893 0.208 56.5 14.6 ?
20 0.645 0.313 0.668 65.2 11.6 ?
21 0.740 0.647 0.799 62.9 11.9 ?
22 0.760 0.147 0.201 62.9 11.9 ?
23 0.855 0.813 0.332 65.2 11.7 ?
24 0.890 0.393 0.792 56.5 14.5 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_keil7a
_database_code_depnum_ccdc_archive 'CCDC 1054443'
_audit_update_record             
;
2015-03-17 deposited with the CCDC.
2015-09-02 downloaded from the CCDC.
;
_audit_creation_date             2015-03-16
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        'Sodium Bora(bis-mandelate) ethanolate'
_chemical_formula_moiety         'C72 H72 B4 Na4 O28'
_chemical_formula_sum            'C72 H72 B4 Na4 O28'
_chemical_formula_weight         1520.50
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P1
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'

_cell_length_a                   9.27390(19)
_cell_length_b                   13.4321(3)
_cell_length_c                   14.8221(3)
_cell_angle_alpha                87.1166(18)
_cell_angle_beta                 88.9874(16)
_cell_angle_gamma                81.7319(19)
_cell_volume                     1824.74(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    18082
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      75.3810
_cell_measurement_theta_min      4.5700
_exptl_absorpt_coefficient_mu    1.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29333
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         4.36
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   27.00  107.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000  -60.0000 80

#__ type_ start__ end____ width___ exp.time_
  2 omega  -32.00   67.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8828  -57.0000    0.0000 99

#__ type_ start__ end____ width___ exp.time_
  3 omega   23.00   97.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8828 -125.0000  -90.0000 74

#__ type_ start__ end____ width___ exp.time_
  4 omega   73.00  114.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000 -103.0000 41

#__ type_ start__ end____ width___ exp.time_
  5 omega   57.00   98.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000  -90.0000 41

#__ type_ start__ end____ width___ exp.time_
  6 omega   42.00  108.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000   30.0000 66

#__ type_ start__ end____ width___ exp.time_
  7 omega   43.00  134.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -61.0000  120.0000 91

#__ type_ start__ end____ width___ exp.time_
  8 omega  107.00  134.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   59.0000   40.4825 27

#__ type_ start__ end____ width___ exp.time_
  9 omega  122.00  148.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   77.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega  113.00  157.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -       96.0000   77.0000  -66.0988 44

#__ type_ start__ end____ width___ exp.time_
 11 omega  135.00  161.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   61.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega  124.00  177.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   77.0000 -150.0000 53

#__ type_ start__ end____ width___ exp.time_
 13 omega  108.00  176.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   77.0000 -180.0000 68

#__ type_ start__ end____ width___ exp.time_
 14 omega   81.00  121.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   61.0000 -120.0000 40

#__ type_ start__ end____ width___ exp.time_
 15 omega   80.00  177.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   61.0000  -90.0000 97

#__ type_ start__ end____ width___ exp.time_
 16 omega   94.00  121.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   76.0000   49.0744 27

#__ type_ start__ end____ width___ exp.time_
 17 omega   83.00  146.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   76.0000   69.6981 63

#__ type_ start__ end____ width___ exp.time_
 18 omega  135.00  163.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -       92.0000   64.0000  120.4477 28

#__ type_ start__ end____ width___ exp.time_
 19 omega   81.00  156.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   61.0000   60.0000 75

#__ type_ start__ end____ width___ exp.time_
 20 omega   77.00  173.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   77.0000  -30.0000 96

#__ type_ start__ end____ width___ exp.time_
 21 omega   81.00  178.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   61.0000   30.0000 97

#__ type_ start__ end____ width___ exp.time_
 22 omega   80.00  178.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   61.0000   90.0000 98

#__ type_ start__ end____ width___ exp.time_
 23 omega   78.00  103.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   77.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
 24 omega   65.00  119.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -       96.0000   73.0000  -51.6294 54

#__ type_ start__ end____ width___ exp.time_
 25 omega   77.00  102.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   77.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 26 omega   77.00  105.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   77.0000 -180.0000 28

#__ type_ start__ end____ width___ exp.time_
 27 omega   64.00   90.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -       88.0000   53.0000 -145.0224 26

#__ type_ start__ end____ width___ exp.time_
 28 omega   64.00   99.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -       92.0000   51.0000 -114.3153 35

#__ type_ start__ end____ width___ exp.time_
 29 omega   62.00  100.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -       96.0000   77.0000  -66.0988 38

#__ type_ start__ end____ width___ exp.time_
 30 omega   57.00   82.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -       88.0000   67.0000  -77.7867 25

#__ type_ start__ end____ width___ exp.time_
 31 omega   48.00   73.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   75.0000  -18.3398 25

#__ type_ start__ end____ width___ exp.time_
 32 omega   38.00   67.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       72.0000   77.0000  -74.2662 29

#__ type_ start__ end____ width___ exp.time_
 33 omega   35.00   78.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   76.0000 -138.8403 43

#__ type_ start__ end____ width___ exp.time_
 34 omega   78.00  103.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8828   57.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 35 omega   26.00   52.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   77.0000  -86.3535 26

#__ type_ start__ end____ width___ exp.time_
 36 omega   26.00   52.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   77.0000 -144.3556 26

#__ type_ start__ end____ width___ exp.time_
 37 omega   11.00   37.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8828   57.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 38 omega    7.00   32.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0000   88.0000 -158.0654 25

#__ type_ start__ end____ width___ exp.time_
 39 omega   13.00   38.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       48.0000   83.0000  -60.4184 25

#__ type_ start__ end____ width___ exp.time_
 40 omega   29.00   55.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   77.0000  -20.2407 26

#__ type_ start__ end____ width___ exp.time_
 41 omega   28.00   53.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   76.0000   49.0744 25

#__ type_ start__ end____ width___ exp.time_
 42 omega   47.00   74.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   59.0000   40.4825 27

#__ type_ start__ end____ width___ exp.time_
 43 omega   59.00   93.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -       88.0000   56.0000   74.0257 34

#__ type_ start__ end____ width___ exp.time_
 44 omega   77.00  146.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   77.0000  120.0000 69

#__ type_ start__ end____ width___ exp.time_
 45 omega   77.00  161.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   77.0000  150.0000 84

#__ type_ start__ end____ width___ exp.time_
 46 omega   56.00   82.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -       88.0000   71.0000  165.1266 26

#__ type_ start__ end____ width___ exp.time_
 47 omega   61.00   88.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -       92.0000   64.0000  120.4477 27

#__ type_ start__ end____ width___ exp.time_
 48 omega   47.00   73.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   72.0000  136.4754 26

#__ type_ start__ end____ width___ exp.time_
 49 omega   48.00   74.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   68.0000  103.7961 26

#__ type_ start__ end____ width___ exp.time_
 50 omega   36.00   61.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   76.0000   69.6981 25

#__ type_ start__ end____ width___ exp.time_
 51 omega   17.00   42.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   82.0000  132.4355 25

#__ type_ start__ end____ width___ exp.time_
 52 omega   34.00   60.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000  162.2264 26

#__ type_ start__ end____ width___ exp.time_
 53 omega    3.00   28.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0000   87.0000   18.9930 25

#__ type_ start__ end____ width___ exp.time_
 54 omega   31.00  107.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000  120.0000 76

#__ type_ start__ end____ width___ exp.time_
 55 omega   17.00   42.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   82.0000   20.4096 25

#__ type_ start__ end____ width___ exp.time_
 56 omega  -48.00   35.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8828   37.0000  150.0000 83

#__ type_ start__ end____ width___ exp.time_
 57 omega  -52.00  -21.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8828  -37.0000   60.0000 31

#__ type_ start__ end____ width___ exp.time_
 58 omega -120.00   -7.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8828  -77.0000   30.0000 113

#__ type_ start__ end____ width___ exp.time_
 59 omega  -50.00  -12.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8828  -57.0000 -180.0000 38

#__ type_ start__ end____ width___ exp.time_
 60 omega -115.00  -54.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8828  -57.0000 -180.0000 61
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1414236000
_diffrn_orient_matrix_UB_12      0.0158209000
_diffrn_orient_matrix_UB_13      0.0568169000
_diffrn_orient_matrix_UB_21      -0.0854212000
_diffrn_orient_matrix_UB_22      0.0434726000
_diffrn_orient_matrix_UB_23      -0.0847093000
_diffrn_orient_matrix_UB_31      -0.0297256000
_diffrn_orient_matrix_UB_32      -0.1064117000
_diffrn_orient_matrix_UB_33      -0.0206811000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                11943
_reflns_number_total             12497
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.027
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     979
_refine_ls_number_reflns         12497
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0262
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0410P)²+0.0710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0680
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O1SA(0.42) H1SA(0.21) H1SB(0.21) C1SA(0.42) H1SC(0.42) H1SD(0.42)
 C2SA(0.42) H2SA(0.42) H2SB(0.42) H2SC(0.42) O1SB(0.58) H1SE(0.29) H1SF(0.29)
 C1SB(0.58) H1SG(0.58) H1SH(0.58) C2SB(0.58) H2SD(0.58) H2SE(0.58) H2SF(0.58)
3.a Riding coordinates:
 O1SA(H1SA,H1SB), C1SA(H1SC,H1SD), O1SB(H1SE,H1SF), O11S(H11S), O31S(H31S)
3.b Ternary CH refined with riding coordinates:
 C2(H2), C12(H12), C22(H22), C32(H32), C42(H42), C52(H52), C62(H62), C72(H72)
3.c Secondary CH2 refined with riding coordinates:
 C1SB(H1SG,H1SH), C11S(H11A,H11B), C21S(H21A,H21B), C31S(H31A,H31B)
3.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C34(H34),
  C35(H35), C36(H36), C37(H37), C38(H38), C44(H44), C45(H45), C46(H46),
 C47(H47), C48(H48), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C64(H64),
  C65(H65), C66(H66), C67(H67), C68(H68), C74(H74), C75(H75), C76(H76),
 C77(H77), C78(H78)
3.e Idealised Me refined as rotating group:
 C2SA(H2SA,H2SB,H2SC), C2SB(H2SD,H2SE,H2SF), C12S(H12A,H12B,H12C), C22S(H22A,
 H22B,H22C), C32S(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Na1 Na 0.90596(7) 0.23684(6) 0.04193(4) 0.04104(16) Uani 1 d . . .
Na2 Na 0.25675(6) 0.24214(5) 0.07870(4) 0.03445(14) Uani 1 d . . .
Na3 Na 0.39887(6) 0.25441(5) 0.60041(4) 0.03684(15) Uani 1 d . . .
Na4 Na -0.22885(6) 0.19520(5) 0.56056(4) 0.03157(13) Uani 1 d . . .
B1 B 0.67018(19) 0.19338(15) -0.07477(11) 0.0298(4) Uani 1 d . . .
O1 O 0.63967(14) 0.25761(10) -0.30542(7) 0.0390(3) Uani 1 d . . .
O2 O 0.64920(13) 0.17160(9) -0.17223(7) 0.0341(2) Uani 1 d . . .
O3 O 0.71692(12) 0.29098(9) -0.07881(7) 0.0333(2) Uani 1 d . . .
O11 O 0.43603(12) 0.09104(10) 0.07804(8) 0.0371(3) Uani 1 d . . .
O12 O 0.52648(11) 0.18904(9) -0.02828(7) 0.0323(2) Uani 1 d . . .
O13 O 0.77055(11) 0.11910(9) -0.02618(7) 0.0308(2) Uani 1 d . . .
C1 C 0.66405(17) 0.25106(13) -0.22464(10) 0.0319(3) Uani 1 d . . .
C2 C 0.71374(16) 0.33224(13) -0.16928(10) 0.0310(3) Uani 1 d . . .
H2 H 0.8148 0.3421 -0.1886 0.037 Uiso 1 calc . . R
C3 C 0.61407(18) 0.43154(13) -0.18109(10) 0.0323(3) Uani 1 d . . .
C4 C 0.6631(2) 0.51373(16) -0.22463(14) 0.0489(5) Uani 1 d . . .
H4 H 0.7610 0.5092 -0.2458 0.059 Uiso 1 calc . . R
C5 C 0.5675(3) 0.60379(17) -0.23743(17) 0.0634(6) Uani 1 d . . .
H5 H 0.6003 0.6598 -0.2690 0.076 Uiso 1 calc . . R
C6 C 0.4279(3) 0.61206(19) -0.20515(15) 0.0607(6) Uani 1 d . . .
H6 H 0.3643 0.6738 -0.2136 0.073 Uiso 1 calc . . R
C7 C 0.3798(2) 0.53144(18) -0.16059(13) 0.0522(5) Uani 1 d . . .
H7 H 0.2831 0.5376 -0.1371 0.063 Uiso 1 calc . . R
C8 C 0.47153(19) 0.44043(16) -0.14941(11) 0.0394(4) Uani 1 d . . .
H8 H 0.4364 0.3841 -0.1199 0.047 Uiso 1 calc . . R
C11 C 0.53729(17) 0.11261(13) 0.03146(10) 0.0301(3) Uani 1 d . . .
C12 C 0.69417(16) 0.05878(13) 0.03352(10) 0.0304(3) Uani 1 d . . .
H12 H 0.7331 0.0601 0.0959 0.036 Uiso 1 calc . . R
C13 C 0.70646(16) -0.04948(14) 0.00710(11) 0.0342(4) Uani 1 d . . .
C14 C 0.7152(2) -0.07335(16) -0.08296(13) 0.0435(4) Uani 1 d . . .
H14 H 0.7156 -0.0215 -0.1290 0.052 Uiso 1 calc . . R
C15 C 0.7234(3) -0.17327(17) -0.10588(16) 0.0560(5) Uani 1 d . . .
H15 H 0.7280 -0.1890 -0.1677 0.067 Uiso 1 calc . . R
C16 C 0.7249(2) -0.24899(17) -0.04062(17) 0.0584(6) Uani 1 d . . .
H16 H 0.7314 -0.3170 -0.0568 0.070 Uiso 1 calc . . R
C17 C 0.7168(3) -0.22556(17) 0.04913(17) 0.0600(6) Uani 1 d . . .
H17 H 0.7181 -0.2778 0.0949 0.072 Uiso 1 calc . . R
C18 C 0.7070(2) -0.12626(16) 0.07295(14) 0.0493(5) Uani 1 d . . .
H18 H 0.7006 -0.1109 0.1349 0.059 Uiso 1 calc . . R
B2 B 0.65520(19) 0.31757(15) 0.18614(11) 0.0299(4) Uani 1 d . . .
O21 O 0.35164(12) 0.39603(10) 0.05350(8) 0.0381(3) Uani 1 d . . .
O22 O 0.50810(12) 0.30859(9) 0.15052(7) 0.0317(2) Uani 1 d . . .
O23 O 0.70226(11) 0.39972(9) 0.13366(7) 0.0333(2) Uani 1 d . . .
O31 O 0.71427(13) 0.25936(10) 0.41528(7) 0.0365(3) Uani 1 d . . .
O32 O 0.63733(12) 0.33754(9) 0.28510(7) 0.0313(2) Uani 1 d . . .
O33 O 0.75484(12) 0.22484(9) 0.18329(7) 0.0335(2) Uani 1 d . . .
C21 C 0.46646(17) 0.38513(13) 0.09299(10) 0.0300(3) Uani 1 d . . .
C22 C 0.58321(17) 0.45413(13) 0.08535(10) 0.0313(3) Uani 1 d . . .
H22 H 0.6118 0.4639 0.0205 0.038 Uiso 1 calc . . R
C23 C 0.52708(18) 0.55560(13) 0.12323(11) 0.0323(3) Uani 1 d . . .
C24 C 0.4312(2) 0.62432(15) 0.07321(12) 0.0420(4) Uani 1 d . . .
H24 H 0.4020 0.6079 0.0153 0.050 Uiso 1 calc . . R
C25 C 0.3774(2) 0.71660(16) 0.10673(14) 0.0505(5) Uani 1 d . . .
H25 H 0.3120 0.7635 0.0717 0.061 Uiso 1 calc . . R
C26 C 0.4185(3) 0.74079(16) 0.19107(15) 0.0533(5) Uani 1 d . . .
H26 H 0.3819 0.8043 0.2141 0.064 Uiso 1 calc . . R
C27 C 0.5124(3) 0.67269(16) 0.24120(13) 0.0513(5) Uani 1 d . . .
H27 H 0.5403 0.6891 0.2994 0.062 Uiso 1 calc . . R
C28 C 0.5674(2) 0.57981(15) 0.20802(12) 0.0412(4) Uani 1 d . . .
H28 H 0.6325 0.5330 0.2434 0.049 Uiso 1 calc . . R
C31 C 0.71203(16) 0.26430(13) 0.33331(10) 0.0289(3) Uani 1 d . . .
C32 C 0.78998(17) 0.18538(13) 0.27234(10) 0.0317(3) Uani 1 d . . .
H32 H 0.8976 0.1789 0.2813 0.038 Uiso 1 calc . . R
C33 C 0.73788(18) 0.08597(13) 0.29627(10) 0.0329(3) Uani 1 d . . .
C34 C 0.5967(2) 0.07122(15) 0.27703(12) 0.0401(4) Uani 1 d . . .
H34 H 0.5351 0.1217 0.2432 0.048 Uiso 1 calc . . R
C35 C 0.5453(3) -0.01600(18) 0.30659(14) 0.0538(5) Uani 1 d . . .
H35 H 0.4482 -0.0253 0.2938 0.065 Uiso 1 calc . . R
C36 C 0.6354(3) -0.09024(19) 0.35495(16) 0.0664(7) Uani 1 d . . .
H36 H 0.6001 -0.1505 0.3755 0.080 Uiso 1 calc . . R
C37 C 0.7768(3) -0.07670(19) 0.37334(17) 0.0676(7) Uani 1 d . . .
H37 H 0.8390 -0.1282 0.4057 0.081 Uiso 1 calc . . R
C38 C 0.8277(2) 0.01130(15) 0.34487(13) 0.0478(5) Uani 1 d . . .
H38 H 0.9244 0.0208 0.3585 0.057 Uiso 1 calc . . R
B3 B 0.19653(19) 0.14207(15) 0.46217(11) 0.0291(4) Uani 1 d . . .
O41 O 0.23118(13) 0.20076(10) 0.23203(7) 0.0382(3) Uani 1 d . . .
O42 O 0.18945(12) 0.12176(9) 0.36312(7) 0.0319(2) Uani 1 d . . .
O43 O 0.24590(13) 0.23893(9) 0.46346(7) 0.0335(2) Uani 1 d . . .
O51 O -0.06060(12) 0.04305(10) 0.59952(8) 0.0369(3) Uani 1 d . . .
O52 O 0.04711(11) 0.13959(9) 0.50044(7) 0.0305(2) Uani 1 d . . .
O53 O 0.28771(11) 0.06415(9) 0.51270(7) 0.0304(2) Uani 1 d . . .
C41 C 0.23041(16) 0.19642(13) 0.31417(10) 0.0303(3) Uani 1 d . . .
C42 C 0.27191(17) 0.27669(13) 0.37391(10) 0.0301(3) Uani 1 d . . .
H42 H 0.3780 0.2816 0.3657 0.036 Uiso 1 calc . . R
C43 C 0.18379(17) 0.37689(13) 0.34883(10) 0.0305(3) Uani 1 d . . .
C44 C 0.2509(2) 0.45442(14) 0.31017(12) 0.0393(4) Uani 1 d . . .
H44 H 0.3537 0.4457 0.3024 0.047 Uiso 1 calc . . R
C45 C 0.1676(2) 0.54522(16) 0.28269(14) 0.0512(5) Uani 1 d . . .
H45 H 0.2139 0.5983 0.2560 0.061 Uiso 1 calc . . R
C46 C 0.0183(3) 0.55836(17) 0.29400(14) 0.0557(6) Uani 1 d . . .
H46 H -0.0382 0.6204 0.2752 0.067 Uiso 1 calc . . R
C47 C -0.0489(2) 0.48081(17) 0.33290(12) 0.0484(5) Uani 1 d . . .
H47 H -0.1518 0.4897 0.3405 0.058 Uiso 1 calc . . R
C48 C 0.03300(19) 0.39069(15) 0.36064(11) 0.0381(4) Uani 1 d . . .
H48 H -0.0136 0.3380 0.3878 0.046 Uiso 1 calc . . R
C51 C 0.04770(16) 0.06198(12) 0.55896(10) 0.0283(3) Uani 1 d . . .
C52 C 0.20180(16) 0.00469(12) 0.56679(10) 0.0290(3) Uani 1 d . . .
H52 H 0.2338 0.0028 0.6310 0.035 Uiso 1 calc . . R
C53 C 0.21245(16) -0.10163(12) 0.53608(11) 0.0300(3) Uani 1 d . . .
C54 C 0.1955(2) -0.11945(15) 0.44533(12) 0.0433(4) Uani 1 d . . .
H54 H 0.1781 -0.0643 0.4023 0.052 Uiso 1 calc . . R
C55 C 0.2037(2) -0.21672(16) 0.41744(13) 0.0491(5) Uani 1 d . . .
H55 H 0.1912 -0.2281 0.3555 0.059 Uiso 1 calc . . R
C56 C 0.2299(2) -0.29742(16) 0.47913(15) 0.0510(5) Uani 1 d . . .
H56 H 0.2353 -0.3642 0.4598 0.061 Uiso 1 calc . . R
C57 C 0.2482(3) -0.28073(16) 0.56885(15) 0.0553(5) Uani 1 d . . .
H57 H 0.2672 -0.3361 0.6115 0.066 Uiso 1 calc . . R
C58 C 0.2390(2) -0.18267(15) 0.59697(12) 0.0433(4) Uani 1 d . . .
H58 H 0.2511 -0.1716 0.6590 0.052 Uiso 1 calc . . R
B4 B 0.13465(18) 0.28184(14) 0.71109(11) 0.0282(4) Uani 1 d . . .
O61 O -0.13889(12) 0.35551(9) 0.55495(7) 0.0334(2) Uani 1 d . . .
O62 O -0.00200(11) 0.27074(9) 0.66391(7) 0.0295(2) Uani 1 d . . .
O63 O 0.19179(11) 0.36296(8) 0.66159(7) 0.0286(2) Uani 1 d . . .
O71 O 0.13859(13) 0.22728(9) 0.94327(7) 0.0358(3) Uani 1 d . . .
O72 O 0.09323(11) 0.30367(9) 0.80745(7) 0.0319(2) Uani 1 d . . .
O73 O 0.24021(12) 0.19160(9) 0.71676(7) 0.0306(2) Uani 1 d . . .
C61 C -0.03262(16) 0.34554(12) 0.60237(10) 0.0280(3) Uani 1 d . . .
C62 C 0.08482(16) 0.41383(12) 0.60178(10) 0.0281(3) Uani 1 d . . .
H62 H 0.1279 0.4184 0.5396 0.034 Uiso 1 calc . . R
C63 C 0.02348(17) 0.51880(13) 0.62994(11) 0.0309(3) Uani 1 d . . .
C64 C -0.0588(2) 0.58491(15) 0.56925(13) 0.0423(4) Uani 1 d . . .
H64 H -0.0769 0.5641 0.5107 0.051 Uiso 1 calc . . R
C65 C -0.1145(2) 0.68079(16) 0.59378(16) 0.0545(5) Uani 1 d . . .
H65 H -0.1709 0.7257 0.5521 0.065 Uiso 1 calc . . R
C66 C -0.0884(2) 0.71176(16) 0.67867(16) 0.0547(5) Uani 1 d . . .
H66 H -0.1251 0.7782 0.6950 0.066 Uiso 1 calc . . R
C67 C -0.0088(2) 0.64579(17) 0.73961(14) 0.0519(5) Uani 1 d . . .
H67 H 0.0076 0.6665 0.7985 0.062 Uiso 1 calc . . R
C68 C 0.0474(2) 0.54955(14) 0.71551(12) 0.0387(4) Uani 1 d . . .
H68 H 0.1024 0.5045 0.7577 0.046 Uiso 1 calc . . R
C71 C 0.15892(16) 0.23244(12) 0.86217(10) 0.0287(3) Uani 1 d . . .
C72 C 0.26165(16) 0.15696(13) 0.80870(10) 0.0285(3) Uani 1 d . . .
H72 H 0.3644 0.1612 0.8255 0.034 Uiso 1 calc . . R
C73 C 0.23221(17) 0.05082(13) 0.82676(9) 0.0298(3) Uani 1 d . . .
C74 C 0.0979(2) 0.02307(16) 0.80754(13) 0.0433(4) Uani 1 d . . .
H74 H 0.0234 0.0710 0.7811 0.052 Uiso 1 calc . . R
C75 C 0.0733(3) -0.07522(19) 0.82734(17) 0.0606(6) Uani 1 d . . .
H75 H -0.0184 -0.0946 0.8143 0.073 Uiso 1 calc . . R
C76 C 0.1815(3) -0.14498(18) 0.86587(16) 0.0644(7) Uani 1 d . . .
H76 H 0.1634 -0.2119 0.8798 0.077 Uiso 1 calc . . R
C77 C 0.3141(3) -0.11847(17) 0.88403(15) 0.0583(6) Uani 1 d . . .
H77 H 0.3885 -0.1669 0.9099 0.070 Uiso 1 calc . . R
C78 C 0.3397(2) -0.02070(14) 0.86463(12) 0.0414(4) Uani 1 d . . .
H78 H 0.4321 -0.0023 0.8774 0.050 Uiso 1 calc . . R
O1SA O 0.0060(3) 0.3716(2) 0.0783(2) 0.0375(7) Uiso 0.42 d . 2 .
H1SA H -0.0033 0.4033 0.1351 0.045 Uiso 0.21 d . 2 R
H1SB H -0.0745 0.3347 0.0732 0.045 Uiso 0.21 d . 2 R
C1SA C 0.0018(6) 0.4468(4) 0.0087(4) 0.0475(12) Uiso 0.42 d . 2 .
H1SC H 0.0765 0.4266 -0.0360 0.057 Uiso 0.42 d . 2 R
H1SD H -0.0921 0.4524 -0.0204 0.057 Uiso 0.42 d . 2 R
C2SA C 0.0224(6) 0.5473(4) 0.0401(4) 0.0582(13) Uiso 0.42 d . 2 .
H2SA H -0.0623 0.5742 0.0765 0.087 Uiso 0.42 calc . 2 GR
H2SB H 0.0326 0.5933 -0.0123 0.087 Uiso 0.42 calc . 2 GR
H2SC H 0.1104 0.5405 0.0768 0.087 Uiso 0.42 calc . 2 GR
O1SB O 0.0380(2) 0.36271(17) 0.10935(16) 0.0343(5) Uiso 0.58 d . 1 .
H1SE H 0.0294 0.3628 0.1740 0.041 Uiso 0.29 d . 1 R
H1SF H -0.0432 0.3333 0.0889 0.041 Uiso 0.29 d . 1 R
C1SB C 0.0142(4) 0.4683(3) 0.0787(2) 0.0482(8) Uiso 0.58 d . 1 .
H1SG H 0.1007 0.5004 0.0919 0.058 Uiso 0.58 calc . 1 R
H1SH H -0.0711 0.5041 0.1105 0.058 Uiso 0.58 calc . 1 R
C2SB C -0.0114(5) 0.4742(4) -0.0189(3) 0.0625(12) Uiso 0.58 d . 1 .
H2SD H 0.0706 0.4348 -0.0495 0.094 Uiso 0.58 calc . 1 GR
H2SE H -0.0204 0.5447 -0.0414 0.094 Uiso 0.58 calc . 1 GR
H2SF H -0.1014 0.4472 -0.0309 0.094 Uiso 0.58 calc . 1 GR
O11S O 1.06689(13) 0.10897(10) 0.11557(8) 0.0416(3) Uani 1 d . . .
H11S H 1.1256 0.1118 0.1633 0.060(7) Uiso 1 d . . R
C11S C 1.1013(2) 0.01002(16) 0.08275(14) 0.0482(5) Uani 1 d . . .
H11A H 1.2061 -0.0023 0.0663 0.058 Uiso 1 calc . . R
H11B H 1.0447 0.0055 0.0275 0.058 Uiso 1 calc . . R
C12S C 1.0682(3) -0.06921(19) 0.1512(2) 0.0686(7) Uani 1 d . . .
H12A H 1.0866 -0.1353 0.1247 0.103 Uiso 1 calc . . GR
H12B H 0.9657 -0.0553 0.1700 0.103 Uiso 1 calc . . GR
H12C H 1.1306 -0.0691 0.2038 0.103 Uiso 1 calc . . GR
O21S O 0.49303(15) 0.37501(11) 0.51298(9) 0.0427(3) Uani 1 d . . .
H21S H 0.559(3) 0.3600(18) 0.4795(16) 0.051 Uiso 1 d . . R
C21S C 0.5108(3) 0.46703(16) 0.55175(14) 0.0520(5) Uani 1 d . . .
H21A H 0.5784 0.4526 0.6032 0.062 Uiso 1 calc . . R
H21B H 0.4156 0.4986 0.5754 0.062 Uiso 1 calc . . R
C22S C 0.5685(3) 0.53883(18) 0.48596(17) 0.0597(6) Uani 1 d . . .
H22A H 0.5031 0.5523 0.4342 0.089 Uiso 1 calc . . GR
H22B H 0.6657 0.5097 0.4652 0.089 Uiso 1 calc . . GR
H22C H 0.5748 0.6020 0.5150 0.089 Uiso 1 calc . . GR
O31S O -0.43549(12) 0.10230(9) 0.56745(8) 0.0363(3) Uani 1 d . . .
H31S H -0.4547 0.0746 0.5112 0.044 Uiso 1 d . . R
C31S C -0.4276(2) 0.02980(15) 0.64353(12) 0.0417(4) Uani 1 d . . .
H31A H -0.5236 0.0352 0.6745 0.050 Uiso 1 calc . . R
H31B H -0.3555 0.0457 0.6871 0.050 Uiso 1 calc . . R
C32S C -0.3853(3) -0.07510(17) 0.61518(17) 0.0559(5) Uani 1 d . . .
H32A H -0.4528 -0.0897 0.5691 0.084 Uiso 1 calc . . GR
H32B H -0.3892 -0.1222 0.6676 0.084 Uiso 1 calc . . GR
H32C H -0.2860 -0.0826 0.5902 0.084 Uiso 1 calc . . GR


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
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
Na1 Na2 3.3195(8) 1_655 ?
Na1 B1 2.9524(18) . ?
Na1 O3 2.5334(12) . ?
Na1 O13 2.4236(13) . ?
Na1 O33 2.5114(12) . ?
Na1 O71 2.5762(13) 1_654 ?
Na1 O1SA 2.242(3) 1_655 ?
Na1 C1SA 3.091(6) 1_655 ?
Na1 O1SB 2.483(2) 1_655 ?
Na1 O11S 2.3454(14) . ?
Na2 Na1 3.3195(8) 1_455 ?
Na2 O11 2.4321(14) . ?
Na2 O12 2.9565(12) . ?
Na2 C11 3.0071(17) . ?
Na2 O21 2.3707(15) . ?
Na2 O22 2.8539(13) . ?
Na2 C21 2.9403(18) . ?
Na2 O41 2.3285(12) . ?
Na2 O71 2.3348(12) 1_554 ?
Na2 O1SA 2.695(3) . ?
Na2 O1SB 2.458(2) . ?
Na2 O11S 2.7152(15) 1_455 ?
Na3 Na4 3.4766(8) 1_655 ?
Na3 O1 2.6610(14) 1_556 ?
Na3 O43 2.5309(12) . ?
Na3 B4 2.9137(18) . ?
Na3 O63 2.4295(12) . ?
Na3 O73 2.4438(12) . ?
Na3 O21S 2.2851(15) . ?
Na3 O31S 2.4380(13) 1_655 ?
Na4 Na3 3.4766(8) 1_455 ?
Na4 O1 2.4338(12) 1_456 ?
Na4 O31 2.3196(13) 1_455 ?
Na4 O51 2.4374(13) . ?
Na4 O52 2.7089(12) . ?
Na4 C51 2.9090(16) . ?
Na4 O61 2.4158(14) . ?
Na4 O62 2.9473(12) . ?
Na4 C61 2.9993(18) . ?
Na4 O31S 2.4306(13) . ?
B1 O2 1.5096(19) . ?
B1 O3 1.437(2) . ?
B1 O12 1.497(2) . ?
B1 O13 1.437(2) . ?
O1 Na3 2.6610(14) 1_554 ?
O1 Na4 2.4338(12) 1_654 ?
O1 C1 1.219(2) . ?
O2 C1 1.310(2) . ?
O3 C2 1.4241(19) . ?
O11 C11 1.216(2) . ?
O12 C11 1.315(2) . ?
O13 C12 1.418(2) . ?
C1 C2 1.524(2) . ?
C2 C3 1.514(2) . ?
C3 C4 1.380(3) . ?
C3 C8 1.386(2) . ?
C4 C5 1.400(3) . ?
C5 C6 1.364(4) . ?
C6 C7 1.365(4) . ?
C7 C8 1.390(3) . ?
C11 C12 1.529(2) . ?
C12 C13 1.513(2) . ?
C13 C14 1.387(3) . ?
C13 C18 1.383(3) . ?
C14 C15 1.392(3) . ?
C15 C16 1.367(3) . ?
C16 C17 1.381(4) . ?
C17 C18 1.387(3) . ?
B2 O22 1.494(2) . ?
B2 O23 1.433(2) . ?
B2 O32 1.5064(19) . ?
B2 O33 1.442(2) . ?
O21 C21 1.211(2) . ?
O22 C21 1.320(2) . ?
O23 C22 1.4174(19) . ?
O31 Na4 2.3196(13) 1_655 ?
O31 C31 1.2138(19) . ?
O32 C31 1.307(2) . ?
O33 C32 1.4228(19) . ?
C21 C22 1.522(2) . ?
C22 C23 1.519(2) . ?
C23 C24 1.382(2) . ?
C23 C28 1.385(2) . ?
C24 C25 1.381(3) . ?
C25 C26 1.381(3) . ?
C26 C27 1.368(3) . ?
C27 C28 1.389(3) . ?
C31 C32 1.522(2) . ?
C32 C33 1.508(3) . ?
C33 C34 1.389(3) . ?
C33 C38 1.388(2) . ?
C34 C35 1.376(3) . ?
C35 C36 1.384(4) . ?
C36 C37 1.383(4) . ?
C37 C38 1.379(3) . ?
B3 O42 1.5110(19) . ?
B3 O43 1.441(2) . ?
B3 O52 1.492(2) . ?
B3 O53 1.435(2) . ?
O41 C41 1.2158(19) . ?
O42 C41 1.305(2) . ?
O43 C42 1.4259(18) . ?
O51 C51 1.213(2) . ?
O52 C51 1.321(2) . ?
O53 C52 1.4183(19) . ?
C41 C42 1.524(2) . ?
C42 C43 1.504(2) . ?
C43 C44 1.383(3) . ?
C43 C48 1.393(2) . ?
C44 C45 1.393(3) . ?
C45 C46 1.379(3) . ?
C46 C47 1.385(3) . ?
C47 C48 1.381(3) . ?
C51 C52 1.526(2) . ?
C52 C53 1.510(2) . ?
C53 C54 1.394(2) . ?
C53 C58 1.375(2) . ?
C54 C55 1.381(3) . ?
C55 C56 1.379(3) . ?
C56 C57 1.377(3) . ?
C57 C58 1.392(3) . ?
B4 O62 1.488(2) . ?
B4 O63 1.442(2) . ?
B4 O72 1.5046(19) . ?
B4 O73 1.444(2) . ?
O61 C61 1.2084(19) . ?
O62 C61 1.325(2) . ?
O63 C62 1.4185(18) . ?
O71 Na1 2.5762(13) 1_456 ?
O71 Na2 2.3348(12) 1_556 ?
O71 C71 1.2135(19) . ?
O72 C71 1.3100(19) . ?
O73 C72 1.4255(18) . ?
C61 C62 1.521(2) . ?
C62 C63 1.519(2) . ?
C63 C64 1.389(2) . ?
C63 C68 1.385(2) . ?
C64 C65 1.381(3) . ?
C65 C66 1.381(3) . ?
C66 C67 1.379(3) . ?
C67 C68 1.384(3) . ?
C71 C72 1.530(2) . ?
C72 C73 1.500(2) . ?
C73 C74 1.389(2) . ?
C73 C78 1.386(2) . ?
C74 C75 1.388(3) . ?
C75 C76 1.381(4) . ?
C76 C77 1.363(4) . ?
C77 C78 1.383(3) . ?
O1SA Na1 2.242(3) 1_455 ?
O1SA C1SA 1.404(7) . ?
C1SA Na1 3.091(6) 1_455 ?
C1SA C2SA 1.488(8) . ?
O1SB Na1 2.483(2) 1_455 ?
O1SB C1SB 1.454(4) . ?
C1SB C2SB 1.466(6) . ?
O11S Na2 2.7152(15) 1_655 ?
O11S C11S 1.429(2) . ?
C11S C12S 1.493(3) . ?
O21S C21S 1.421(3) . ?
C21S C22S 1.484(3) . ?
O31S Na3 2.4380(13) 1_455 ?
O31S C31S 1.448(2) . ?
C31S C32S 1.487(3) . ?

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
B1 Na1 Na2 150.58(4) . 1_655 ?
B1 Na1 C1SA 115.57(12) . 1_655 ?
O3 Na1 Na2 139.67(4) . 1_655 ?
O3 Na1 B1 29.11(5) . . ?
O3 Na1 O71 99.40(4) . 1_654 ?
O3 Na1 C1SA 86.55(11) . 1_655 ?
O13 Na1 Na2 134.29(4) . 1_655 ?
O13 Na1 B1 28.93(5) . . ?
O13 Na1 O3 57.47(4) . . ?
O13 Na1 O33 89.36(4) . . ?
O13 Na1 O71 102.77(4) . 1_654 ?
O13 Na1 C1SA 141.96(11) . 1_655 ?
O13 Na1 O1SB 177.87(7) . 1_655 ?
O33 Na1 Na2 114.13(3) . 1_655 ?
O33 Na1 B1 92.96(5) . . ?
O33 Na1 O3 103.13(4) . . ?
O33 Na1 O71 157.47(4) . 1_654 ?
O33 Na1 C1SA 112.53(11) . 1_655 ?
O71 Na1 Na2 44.47(3) 1_654 1_655 ?
O71 Na1 B1 106.88(5) 1_654 . ?
O71 Na1 C1SA 68.74(11) 1_654 1_655 ?
O1SA Na1 Na2 53.85(8) 1_655 1_655 ?
O1SA Na1 B1 137.60(10) 1_655 . ?
O1SA Na1 O3 108.73(10) 1_655 . ?
O1SA Na1 O13 166.04(10) 1_655 . ?
O1SA Na1 O33 96.56(9) 1_655 . ?
O1SA Na1 O71 76.11(8) 1_655 1_654 ?
O1SA Na1 C1SA 24.53(15) 1_655 1_655 ?
O1SA Na1 O1SB 12.05(9) 1_655 1_655 ?
O1SA Na1 O11S 99.75(10) 1_655 . ?
C1SA Na1 Na2 65.79(10) 1_655 1_655 ?
O1SB Na1 Na2 47.46(5) 1_655 1_655 ?
O1SB Na1 B1 148.95(7) 1_655 . ?
O1SB Na1 O3 120.47(7) 1_655 . ?
O1SB Na1 O33 90.68(6) 1_655 . ?
O1SB Na1 O71 77.89(6) 1_655 1_654 ?
O1SB Na1 C1SA 36.34(12) 1_655 1_655 ?
O11S Na1 Na2 54.02(4) . 1_655 ?
O11S Na1 B1 122.34(6) . . ?
O11S Na1 O3 149.44(5) . . ?
O11S Na1 O13 93.42(5) . . ?
O11S Na1 O33 83.93(4) . . ?
O11S Na1 O71 76.54(5) . 1_654 ?
O11S Na1 C1SA 118.58(11) . 1_655 ?
O11S Na1 O1SB 88.70(7) . 1_655 ?
O11 Na2 Na1 122.07(4) . 1_455 ?
O11 Na2 O12 47.73(4) . . ?
O11 Na2 C11 22.84(5) . . ?
O11 Na2 O22 77.45(4) . . ?
O11 Na2 C21 96.36(5) . . ?
O11 Na2 O1SA 163.95(8) . . ?
O11 Na2 O1SB 163.07(7) . . ?
O11 Na2 O11S 83.52(4) . 1_455 ?
O12 Na2 Na1 134.04(3) . 1_455 ?
O12 Na2 C11 25.47(4) . . ?
C11 Na2 Na1 135.38(4) . 1_455 ?
O21 Na2 Na1 119.08(4) . 1_455 ?
O21 Na2 O11 115.31(5) . . ?
O21 Na2 O12 75.29(4) . . ?
O21 Na2 C11 94.51(5) . . ?
O21 Na2 O22 49.44(4) . . ?
O21 Na2 C21 23.35(4) . . ?
O21 Na2 O1SA 80.45(8) . . ?
O21 Na2 O1SB 79.80(6) . . ?
O21 Na2 O11S 161.11(5) . 1_455 ?
O22 Na2 Na1 157.95(4) . 1_455 ?
O22 Na2 O12 65.79(3) . . ?
O22 Na2 C11 66.57(4) . . ?
O22 Na2 C21 26.28(4) . . ?
C21 Na2 Na1 140.97(4) . 1_455 ?
C21 Na2 O12 66.66(4) . . ?
C21 Na2 C11 78.91(5) . . ?
O41 Na2 Na1 92.12(4) . 1_455 ?
O41 Na2 O11 85.11(5) . . ?
O41 Na2 O12 124.57(4) . . ?
O41 Na2 C11 102.05(5) . . ?
O41 Na2 O21 111.95(5) . . ?
O41 Na2 O22 78.59(4) . . ?
O41 Na2 C21 98.21(5) . . ?
O41 Na2 O71 138.94(5) . 1_554 ?
O41 Na2 O1SA 91.80(8) . . ?
O41 Na2 O1SB 81.87(7) . . ?
O41 Na2 O11S 66.09(4) . 1_455 ?
O71 Na2 Na1 50.63(3) 1_554 1_455 ?
O71 Na2 O11 99.92(5) 1_554 . ?
O71 Na2 O12 84.56(4) 1_554 . ?
O71 Na2 C11 96.50(5) 1_554 . ?
O71 Na2 O21 102.60(5) 1_554 . ?
O71 Na2 O22 142.43(4) 1_554 . ?
O71 Na2 C21 121.31(5) 1_554 . ?
O71 Na2 O1SA 72.29(8) 1_554 . ?
O71 Na2 O1SB 83.14(7) 1_554 . ?
O71 Na2 O11S 73.98(4) 1_554 1_455 ?
O1SA Na2 Na1 42.18(7) . 1_455 ?
O1SA Na2 O12 141.72(8) . . ?
O1SA Na2 C11 166.14(8) . . ?
O1SA Na2 O22 117.42(8) . . ?
O1SA Na2 C21 99.67(8) . . ?
O1SA Na2 O11S 80.84(7) . 1_455 ?
O1SB Na2 Na1 48.12(6) . 1_455 ?
O1SB Na2 O12 148.99(6) . . ?
O1SB Na2 C11 174.04(7) . . ?
O1SB Na2 O22 110.26(6) . . ?
O1SB Na2 C21 96.17(7) . . ?
O1SB Na2 O1SA 11.08(7) . . ?
O1SB Na2 O11S 81.34(6) . 1_455 ?
O11S Na2 Na1 44.35(3) 1_455 1_455 ?
O11S Na2 O12 122.07(4) 1_455 . ?
O11S Na2 C11 104.31(5) 1_455 . ?
O11S Na2 O22 141.05(4) 1_455 . ?
O11S Na2 C21 164.27(4) 1_455 . ?
O1 Na3 Na4 44.29(3) 1_556 1_655 ?
O1 Na3 B4 113.00(5) 1_556 . ?
O43 Na3 Na4 113.41(3) . 1_655 ?
O43 Na3 O1 157.45(4) . 1_556 ?
O43 Na3 B4 89.54(5) . . ?
B4 Na3 Na4 155.39(4) . 1_655 ?
O63 Na3 Na4 150.98(4) . 1_655 ?
O63 Na3 O1 111.90(4) . 1_556 ?
O63 Na3 O43 87.87(4) . . ?
O63 Na3 B4 29.57(5) . . ?
O63 Na3 O73 58.64(4) . . ?
O63 Na3 O31S 160.22(5) . 1_655 ?
O73 Na3 Na4 131.25(4) . 1_655 ?
O73 Na3 O1 100.80(4) . 1_556 ?
O73 Na3 O43 98.78(4) . . ?
O73 Na3 B4 29.65(5) . . ?
O21S Na3 Na4 66.94(4) . 1_655 ?
O21S Na3 O1 82.27(5) . 1_556 ?
O21S Na3 O43 84.56(5) . . ?
O21S Na3 B4 126.95(6) . . ?
O21S Na3 O63 97.43(5) . . ?
O21S Na3 O73 155.45(5) . . ?
O21S Na3 O31S 102.26(5) . 1_655 ?
O31S Na3 Na4 44.35(3) 1_655 1_655 ?
O31S Na3 O1 73.08(4) 1_655 1_556 ?
O31S Na3 O43 92.05(4) 1_655 . ?
O31S Na3 B4 130.66(5) 1_655 . ?
O31S Na3 O73 101.92(5) 1_655 . ?
O1 Na4 Na3 49.77(3) 1_456 1_455 ?
O1 Na4 O51 110.31(5) 1_456 . ?
O1 Na4 O52 140.41(5) 1_456 . ?
O1 Na4 C51 125.79(5) 1_456 . ?
O1 Na4 O62 77.02(4) 1_456 . ?
O1 Na4 C61 83.32(4) 1_456 . ?
O31 Na4 Na3 84.22(4) 1_455 1_455 ?
O31 Na4 O1 123.35(5) 1_455 1_456 ?
O31 Na4 O51 125.68(5) 1_455 . ?
O31 Na4 O52 87.70(4) 1_455 . ?
O31 Na4 C51 109.88(5) 1_455 . ?
O31 Na4 O61 76.93(4) 1_455 . ?
O31 Na4 O62 120.68(4) 1_455 . ?
O31 Na4 C61 96.18(5) 1_455 . ?
O31 Na4 O31S 92.19(5) 1_455 . ?
O51 Na4 Na3 130.78(4) . 1_455 ?
O51 Na4 O52 50.98(4) . . ?
O51 Na4 C51 24.23(4) . . ?
O51 Na4 O62 76.81(4) . . ?
O51 Na4 C61 97.71(4) . . ?
O52 Na4 Na3 169.81(3) . 1_455 ?
O52 Na4 C51 26.91(4) . . ?
O52 Na4 O62 65.26(3) . . ?
O52 Na4 C61 68.10(4) . . ?
C51 Na4 Na3 154.60(4) . 1_455 ?
C51 Na4 O62 67.32(4) . . ?
C51 Na4 C61 81.53(5) . . ?
O61 Na4 Na3 104.59(3) . 1_455 ?
O61 Na4 O1 84.26(5) . 1_456 ?
O61 Na4 O51 118.74(4) . . ?
O61 Na4 O52 79.50(4) . . ?
O61 Na4 C51 99.26(5) . . ?
O61 Na4 O62 47.97(3) . . ?
O61 Na4 C61 22.67(4) . . ?
O61 Na4 O31S 148.69(5) . . ?
O62 Na4 Na3 124.44(3) . 1_455 ?
O62 Na4 C61 25.74(4) . . ?
C61 Na4 Na3 118.90(4) . 1_455 ?
O31S Na4 Na3 44.52(3) . 1_455 ?
O31S Na4 O1 77.39(5) . 1_456 ?
O31S Na4 O51 91.56(4) . . ?
O31S Na4 O52 129.97(5) . . ?
O31S Na4 C51 112.05(5) . . ?
O31S Na4 O62 145.98(4) . . ?
O31S Na4 C61 160.52(5) . . ?
O2 B1 Na1 138.40(11) . . ?
O3 B1 Na1 59.05(7) . . ?
O3 B1 O2 104.46(13) . . ?
O3 B1 O12 114.67(13) . . ?
O3 B1 O13 112.17(13) . . ?
O12 B1 Na1 115.25(9) . . ?
O12 B1 O2 106.34(12) . . ?
O13 B1 Na1 54.66(7) . . ?
O13 B1 O2 114.66(13) . . ?
O13 B1 O12 104.68(13) . . ?
Na4 O1 Na3 85.94(4) 1_654 1_554 ?
C1 O1 Na3 132.58(11) . 1_554 ?
C1 O1 Na4 134.94(11) . 1_654 ?
C1 O2 B1 110.12(13) . . ?
B1 O3 Na1 91.84(9) . . ?
C2 O3 Na1 137.38(9) . . ?
C2 O3 B1 110.68(12) . . ?
C11 O11 Na2 106.20(11) . . ?
B1 O12 Na2 162.55(10) . . ?
C11 O12 Na2 79.42(8) . . ?
C11 O12 B1 110.04(12) . . ?
B1 O13 Na1 96.41(10) . . ?
C12 O13 Na1 116.78(9) . . ?
C12 O13 B1 110.42(12) . . ?
O1 C1 O2 123.97(16) . . ?
O1 C1 C2 126.14(16) . . ?
O2 C1 C2 109.89(13) . . ?
O3 C2 C1 104.39(13) . . ?
O3 C2 C3 113.19(12) . . ?
C3 C2 C1 111.85(13) . . ?
C4 C3 C2 120.55(16) . . ?
C4 C3 C8 119.21(18) . . ?
C8 C3 C2 120.24(16) . . ?
C3 C4 C5 119.5(2) . . ?
C6 C5 C4 120.8(2) . . ?
C5 C6 C7 119.9(2) . . ?
C6 C7 C8 120.3(2) . . ?
C3 C8 C7 120.27(19) . . ?
O11 C11 Na2 50.95(9) . . ?
O11 C11 O12 123.70(14) . . ?
O11 C11 C12 126.56(16) . . ?
O12 C11 Na2 75.12(8) . . ?
O12 C11 C12 109.73(13) . . ?
C12 C11 Na2 162.88(10) . . ?
O13 C12 C11 104.00(13) . . ?
O13 C12 C13 113.15(13) . . ?
C13 C12 C11 112.66(13) . . ?
C14 C13 C12 120.88(16) . . ?
C18 C13 C12 120.14(16) . . ?
C18 C13 C14 118.98(18) . . ?
C13 C14 C15 120.0(2) . . ?
C16 C15 C14 120.9(2) . . ?
C15 C16 C17 119.3(2) . . ?
C16 C17 C18 120.4(2) . . ?
C13 C18 C17 120.4(2) . . ?
O22 B2 O32 107.59(12) . . ?
O23 B2 O22 104.93(13) . . ?
O23 B2 O32 112.97(14) . . ?
O23 B2 O33 113.87(13) . . ?
O33 B2 O22 112.76(14) . . ?
O33 B2 O32 104.72(13) . . ?
C21 O21 Na2 105.75(11) . . ?
B2 O22 Na2 166.24(10) . . ?
C21 O22 Na2 80.51(9) . . ?
C21 O22 B2 109.55(13) . . ?
C22 O23 B2 109.97(12) . . ?
C31 O31 Na4 159.03(11) . 1_655 ?
C31 O32 B2 109.97(12) . . ?
B2 O33 Na1 106.83(9) . . ?
C32 O33 Na1 132.33(9) . . ?
C32 O33 B2 110.44(12) . . ?
O21 C21 Na2 50.90(9) . . ?
O21 C21 O22 123.36(16) . . ?
O21 C21 C22 126.91(15) . . ?
O22 C21 Na2 73.21(9) . . ?
O22 C21 C22 109.74(13) . . ?
C22 C21 Na2 170.81(10) . . ?
O23 C22 C21 103.93(13) . . ?
O23 C22 C23 113.69(13) . . ?
C23 C22 C21 110.48(13) . . ?
C24 C23 C22 119.53(15) . . ?
C24 C23 C28 119.22(17) . . ?
C28 C23 C22 121.23(15) . . ?
C25 C24 C23 120.55(17) . . ?
C24 C25 C26 120.10(18) . . ?
C27 C26 C25 119.59(19) . . ?
C26 C27 C28 120.76(18) . . ?
C23 C28 C27 119.78(17) . . ?
O31 C31 O32 124.16(14) . . ?
O31 C31 C32 125.37(15) . . ?
O32 C31 C32 110.44(12) . . ?
O33 C32 C31 104.30(12) . . ?
O33 C32 C33 114.38(14) . . ?
C33 C32 C31 108.67(13) . . ?
C34 C33 C32 120.76(15) . . ?
C38 C33 C32 119.61(16) . . ?
C38 C33 C34 119.40(18) . . ?
C35 C34 C33 120.50(19) . . ?
C34 C35 C36 119.9(2) . . ?
C37 C36 C35 120.0(2) . . ?
C38 C37 C36 120.2(2) . . ?
C37 C38 C33 120.0(2) . . ?
O43 B3 O42 104.67(13) . . ?
O43 B3 O52 114.37(14) . . ?
O52 B3 O42 106.70(12) . . ?
O53 B3 O42 113.03(13) . . ?
O53 B3 O43 113.25(13) . . ?
O53 B3 O52 104.84(13) . . ?
C41 O41 Na2 166.90(12) . . ?
C41 O42 B3 109.84(12) . . ?
B3 O43 Na3 112.36(9) . . ?
C42 O43 Na3 126.03(9) . . ?
C42 O43 B3 110.70(12) . . ?
C51 O51 Na4 100.23(10) . . ?
B3 O52 Na4 162.86(10) . . ?
C51 O52 Na4 85.01(8) . . ?
C51 O52 B3 110.00(12) . . ?
C52 O53 B3 110.55(11) . . ?
O41 C41 O42 123.55(15) . . ?
O41 C41 C42 125.64(15) . . ?
O42 C41 C42 110.79(13) . . ?
O43 C42 C41 103.98(13) . . ?
O43 C42 C43 114.35(13) . . ?
C43 C42 C41 109.90(12) . . ?
C44 C43 C42 120.32(15) . . ?
C44 C43 C48 119.54(16) . . ?
C48 C43 C42 120.07(16) . . ?
C43 C44 C45 120.01(18) . . ?
C46 C45 C44 120.3(2) . . ?
C45 C46 C47 119.74(19) . . ?
C48 C47 C46 120.33(18) . . ?
C47 C48 C43 120.10(18) . . ?
O51 C51 Na4 55.54(8) . . ?
O51 C51 O52 123.01(14) . . ?
O51 C51 C52 127.33(15) . . ?
O52 C51 Na4 68.08(7) . . ?
O52 C51 C52 109.65(13) . . ?
C52 C51 Na4 170.89(11) . . ?
O53 C52 C51 104.01(12) . . ?
O53 C52 C53 112.44(12) . . ?
C53 C52 C51 112.48(13) . . ?
C54 C53 C52 120.52(15) . . ?
C58 C53 C52 120.74(15) . . ?
C58 C53 C54 118.74(17) . . ?
C55 C54 C53 120.48(18) . . ?
C56 C55 C54 120.29(19) . . ?
C57 C56 C55 119.72(19) . . ?
C56 C57 C58 119.93(19) . . ?
C53 C58 C57 120.83(17) . . ?
O62 B4 Na3 115.36(9) . . ?
O62 B4 O72 106.86(12) . . ?
O63 B4 Na3 56.27(7) . . ?
O63 B4 O62 104.96(12) . . ?
O63 B4 O72 114.04(14) . . ?
O63 B4 O73 111.57(13) . . ?
O72 B4 Na3 137.77(10) . . ?
O73 B4 Na3 56.84(7) . . ?
O73 B4 O62 114.49(14) . . ?
O73 B4 O72 105.06(12) . . ?
C61 O61 Na4 106.93(11) . . ?
B4 O62 Na4 164.54(9) . . ?
C61 O62 Na4 79.33(8) . . ?
C61 O62 B4 109.75(12) . . ?
B4 O63 Na3 94.17(9) . . ?
C62 O63 Na3 119.19(9) . . ?
C62 O63 B4 109.91(12) . . ?
Na2 O71 Na1 84.90(4) 1_556 1_456 ?
C71 O71 Na1 132.84(10) . 1_456 ?
C71 O71 Na2 140.87(11) . 1_556 ?
C71 O72 B4 110.04(12) . . ?
B4 O73 Na3 93.51(9) . . ?
C72 O73 Na3 133.47(9) . . ?
C72 O73 B4 110.23(11) . . ?
O61 C61 Na4 50.40(9) . . ?
O61 C61 O62 123.56(15) . . ?
O61 C61 C62 126.73(15) . . ?
O62 C61 Na4 74.94(9) . . ?
O62 C61 C62 109.71(12) . . ?
C62 C61 Na4 165.88(10) . . ?
O63 C62 C61 104.16(13) . . ?
O63 C62 C63 113.35(12) . . ?
C63 C62 C61 111.40(12) . . ?
C64 C63 C62 119.60(15) . . ?
C68 C63 C62 121.03(15) . . ?
C68 C63 C64 119.37(16) . . ?
C65 C64 C63 120.18(18) . . ?
C64 C65 C66 120.29(18) . . ?
C67 C66 C65 119.68(19) . . ?
C66 C67 C68 120.36(18) . . ?
C67 C68 C63 120.09(17) . . ?
O71 C71 O72 124.30(14) . . ?
O71 C71 C72 125.56(14) . . ?
O72 C71 C72 110.13(12) . . ?
O73 C72 C71 104.40(12) . . ?
O73 C72 C73 113.18(13) . . ?
C73 C72 C71 112.26(13) . . ?
C74 C73 C72 121.10(15) . . ?
C78 C73 C72 119.68(15) . . ?
C78 C73 C74 119.21(17) . . ?
C75 C74 C73 119.49(19) . . ?
C76 C75 C74 120.3(2) . . ?
C77 C76 C75 120.5(2) . . ?
C76 C77 C78 119.7(2) . . ?
C77 C78 C73 120.8(2) . . ?
Na1 O1SA Na2 83.97(10) 1_455 . ?
C1SA O1SA Na1 114.0(3) . 1_455 ?
C1SA O1SA Na2 112.7(3) . . ?
O1SA C1SA Na1 41.5(2) . 1_455 ?
O1SA C1SA C2SA 113.9(5) . . ?
C2SA C1SA Na1 151.3(4) . 1_455 ?
Na2 O1SB Na1 84.42(7) . 1_455 ?
C1SB O1SB Na1 121.5(2) . 1_455 ?
C1SB O1SB Na2 125.64(19) . . ?
O1SB C1SB C2SB 108.5(3) . . ?
Na1 O11S Na2 81.63(4) . 1_655 ?
C11S O11S Na1 123.01(11) . . ?
C11S O11S Na2 118.13(11) . 1_655 ?
O11S C11S C12S 112.00(18) . . ?
C21S O21S Na3 118.85(12) . . ?
O21S C21S C22S 112.53(18) . . ?
Na4 O31S Na3 91.14(5) . 1_455 ?
C31S O31S Na3 110.78(10) . 1_455 ?
C31S O31S Na4 112.22(10) . . ?
O31S C31S C32S 111.96(16) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1SA H1SB O23 0.96 2.31 2.898(3) 118.7 1_455
O11S H11S O41 0.91 1.98 2.7692(17) 144.8 1_655
O21S H21S O31 0.79(3) 2.08(3) 2.8150(18) 155(2) .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Na1 Na2 O11 C11 132.57(9) 1_455 . . . ?
Na1 Na2 O12 B1 129.6(3) 1_455 . . . ?
Na1 Na2 O12 C11 -105.81(8) 1_455 . . . ?
Na1 Na2 C11 O11 -62.69(11) 1_455 . . . ?
Na1 Na2 C11 O12 100.01(9) 1_455 . . . ?
Na1 Na2 C11 C12 -151.1(4) 1_455 . . . ?
Na1 Na2 O21 C21 162.61(9) 1_455 . . . ?
Na1 Na2 O22 B2 151.0(4) 1_455 . . . ?
Na1 Na2 O22 C21 -70.97(12) 1_455 . . . ?
Na1 Na2 C21 O21 -24.50(13) 1_455 . . . ?
Na1 Na2 C21 O22 145.69(7) 1_455 . . . ?
Na1 Na2 C21 C22 -104.2(7) 1_455 . . . ?
Na1 Na2 O41 C41 -125.9(5) 1_455 . . . ?
Na1 Na2 O1SA C1SA -113.5(3) 1_455 . . . ?
Na1 Na2 O1SB C1SB -125.2(3) 1_455 . . . ?
Na1 B1 O2 C1 -66.4(2) . . . . ?
Na1 B1 O3 C2 143.04(11) . . . . ?
Na1 B1 O12 Na2 55.2(3) . . . . ?
Na1 B1 O12 C11 -65.31(14) . . . . ?
Na1 B1 O13 C12 121.72(11) . . . . ?
Na1 O3 C2 C1 116.05(13) . . . . ?
Na1 O3 C2 C3 -122.07(13) . . . . ?
Na1 O13 C12 C11 99.02(11) . . . . ?
Na1 O13 C12 C13 -138.40(11) . . . . ?
Na1 O33 C32 C31 135.67(11) . . . . ?
Na1 O33 C32 C33 -105.77(15) . . . . ?
Na1 O71 C71 O72 49.9(2) 1_456 . . . ?
Na1 O71 C71 C72 -128.98(14) 1_456 . . . ?
Na1 O1SA C1SA C2SA 161.3(3) 1_455 . . . ?
Na1 O1SB C1SB C2SB -35.3(4) 1_455 . . . ?
Na1 O11S C11S C12S -123.04(17) . . . . ?
Na2 Na1 B1 O2 -14.0(2) 1_655 . . . ?
Na2 Na1 B1 O3 -90.32(12) 1_655 . . . ?
Na2 Na1 B1 O12 164.88(8) 1_655 . . . ?
Na2 Na1 B1 O13 74.37(13) 1_655 . . . ?
Na2 Na1 O3 B1 130.61(9) 1_655 . . . ?
Na2 Na1 O3 C2 6.78(18) 1_655 . . . ?
Na2 Na1 O13 B1 -138.63(8) 1_655 . . . ?
Na2 Na1 O13 C12 104.62(10) 1_655 . . . ?
Na2 Na1 O33 B2 114.39(10) 1_655 . . . ?
Na2 Na1 O33 C32 -25.88(15) 1_655 . . . ?
Na2 Na1 O11S C11S -118.21(14) 1_655 . . . ?
Na2 O11 C11 O12 -20.21(17) . . . . ?
Na2 O11 C11 C12 158.50(13) . . . . ?
Na2 O12 C11 O11 16.12(14) . . . . ?
Na2 O12 C11 C12 -162.78(12) . . . . ?
Na2 C11 C12 O13 -99.1(4) . . . . ?
Na2 C11 C12 C13 138.0(4) . . . . ?
Na2 O21 C21 O22 -11.26(18) . . . . ?
Na2 O21 C21 C22 168.67(13) . . . . ?
Na2 O22 C21 O21 9.11(14) . . . . ?
Na2 O22 C21 C22 -170.83(11) . . . . ?
Na2 C21 C22 O23 -98.5(7) . . . . ?
Na2 C21 C22 C23 139.2(7) . . . . ?
Na2 O41 C41 O42 -175.2(4) . . . . ?
Na2 O41 C41 C42 6.6(6) . . . . ?
Na2 O71 C71 O72 -111.46(18) 1_556 . . . ?
Na2 O71 C71 C72 69.6(3) 1_556 . . . ?
Na2 O1SA C1SA Na1 93.5(2) . . . 1_455 ?
Na2 O1SA C1SA C2SA -105.2(4) . . . . ?
Na2 O1SB C1SB C2SB 72.1(4) . . . . ?
Na2 O11S C11S C12S 138.30(15) 1_655 . . . ?
Na3 Na4 O51 C51 171.98(9) 1_455 . . . ?
Na3 Na4 O52 B3 99.4(4) 1_455 . . . ?
Na3 Na4 O52 C51 -108.7(2) 1_455 . . . ?
Na3 Na4 C51 O51 -14.26(15) 1_455 . . . ?
Na3 Na4 C51 O52 157.01(8) 1_455 . . . ?
Na3 Na4 C51 C52 -125.7(7) 1_455 . . . ?
Na3 Na4 O61 C61 132.25(9) 1_455 . . . ?
Na3 Na4 O62 B4 146.7(3) 1_455 . . . ?
Na3 Na4 O62 C61 -85.81(8) 1_455 . . . ?
Na3 Na4 C61 O61 -54.91(10) 1_455 . . . ?
Na3 Na4 C61 O62 110.03(8) 1_455 . . . ?
Na3 Na4 C61 C62 -138.8(4) 1_455 . . . ?
Na3 Na4 O31S C31S -113.04(12) 1_455 . . . ?
Na3 O1 C1 O2 62.7(2) 1_554 . . . ?
Na3 O1 C1 C2 -116.56(16) 1_554 . . . ?
Na3 O43 C42 C41 142.66(10) . . . . ?
Na3 O43 C42 C43 -97.50(14) . . . . ?
Na3 B4 O62 Na4 56.6(4) . . . . ?
Na3 B4 O62 C61 -67.42(13) . . . . ?
Na3 B4 O63 C62 123.13(11) . . . . ?
Na3 B4 O72 C71 -60.3(2) . . . . ?
Na3 B4 O73 C72 139.22(12) . . . . ?
Na3 O63 C62 C61 95.26(11) . . . . ?
Na3 O63 C62 C63 -143.49(10) . . . . ?
Na3 O73 C72 C71 116.66(12) . . . . ?
Na3 O73 C72 C73 -120.96(13) . . . . ?
Na3 O21S C21S C22S -178.15(14) . . . . ?
Na3 O31S C31S C32S 154.73(13) 1_455 . . . ?
Na4 Na3 O43 B3 94.42(10) 1_655 . . . ?
Na4 Na3 O43 C42 -46.11(12) 1_655 . . . ?
Na4 Na3 B4 O62 -154.41(9) 1_655 . . . ?
Na4 Na3 B4 O63 114.04(11) 1_655 . . . ?
Na4 Na3 B4 O72 24.4(3) 1_655 . . . ?
Na4 Na3 B4 O73 -50.62(15) 1_655 . . . ?
Na4 Na3 O63 B4 -128.36(9) 1_655 . . . ?
Na4 Na3 O63 C62 116.05(11) 1_655 . . . ?
Na4 Na3 O73 B4 154.65(8) 1_655 . . . ?
Na4 Na3 O73 C72 32.27(15) 1_655 . . . ?
Na4 Na3 O21S C21S -106.30(14) 1_655 . . . ?
Na4 O1 C1 O2 -78.7(2) 1_654 . . . ?
Na4 O1 C1 C2 102.07(19) 1_654 . . . ?
Na4 O31 C31 O32 177.3(2) 1_655 . . . ?
Na4 O31 C31 C32 -0.3(4) 1_655 . . . ?
Na4 O51 C51 O52 -9.66(16) . . . . ?
Na4 O51 C51 C52 169.32(14) . . . . ?
Na4 O52 C51 O51 8.58(15) . . . . ?
Na4 O52 C51 C52 -170.56(11) . . . . ?
Na4 C51 C52 O53 -68.9(7) . . . . ?
Na4 C51 C52 C53 169.2(6) . . . . ?
Na4 O61 C61 O62 -17.53(17) . . . . ?
Na4 O61 C61 C62 162.38(12) . . . . ?
Na4 O62 C61 O61 13.91(13) . . . . ?
Na4 O62 C61 C62 -166.02(11) . . . . ?
Na4 C61 C62 O63 -100.5(4) . . . . ?
Na4 C61 C62 C63 137.0(4) . . . . ?
Na4 O31S C31S C32S -105.02(16) . . . . ?
B1 Na1 O3 C2 -123.83(18) . . . . ?
B1 Na1 O13 C12 -116.75(13) . . . . ?
B1 Na1 O33 B2 -77.41(11) . . . . ?
B1 Na1 O33 C32 142.32(14) . . . . ?
B1 Na1 O11S Na2 144.51(5) . . . 1_655 ?
B1 Na1 O11S C11S 26.30(15) . . . . ?
B1 O2 C1 O1 -173.04(15) . . . . ?
B1 O2 C1 C2 6.31(17) . . . . ?
B1 O3 C2 C1 -1.39(16) . . . . ?
B1 O3 C2 C3 120.48(15) . . . . ?
B1 O12 C11 Na2 164.77(11) . . . . ?
B1 O12 C11 O11 -179.12(15) . . . . ?
B1 O12 C11 C12 1.98(16) . . . . ?
B1 O13 C12 C11 -9.73(16) . . . . ?
B1 O13 C12 C13 112.85(14) . . . . ?
O1 Na3 O43 B3 101.95(15) 1_556 . . . ?
O1 Na3 O43 C42 -38.6(2) 1_556 . . . ?
O1 Na3 B4 O62 -174.27(10) 1_556 . . . ?
O1 Na3 B4 O63 94.18(9) 1_556 . . . ?
O1 Na3 B4 O72 4.57(19) 1_556 . . . ?
O1 Na3 B4 O73 -70.49(9) 1_556 . . . ?
O1 Na3 O63 B4 -98.33(9) 1_556 . . . ?
O1 Na3 O63 C62 146.08(10) 1_556 . . . ?
O1 Na3 O73 B4 117.96(9) 1_556 . . . ?
O1 Na3 O73 C72 -4.42(14) 1_556 . . . ?
O1 Na3 O21S C21S -62.97(14) 1_556 . . . ?
O1 Na4 O51 C51 -134.19(10) 1_456 . . . ?
O1 Na4 O52 B3 -82.6(3) 1_456 . . . ?
O1 Na4 O52 C51 69.22(11) 1_456 . . . ?
O1 Na4 C51 O51 56.00(12) 1_456 . . . ?
O1 Na4 C51 O52 -132.73(8) 1_456 . . . ?
O1 Na4 C51 C52 -55.4(7) 1_456 . . . ?
O1 Na4 O61 C61 86.43(10) 1_456 . . . ?
O1 Na4 O62 B4 130.8(3) 1_456 . . . ?
O1 Na4 O62 C61 -101.73(8) 1_456 . . . ?
O1 Na4 C61 O61 -91.07(10) 1_456 . . . ?
O1 Na4 C61 O62 73.86(8) 1_456 . . . ?
O1 Na4 C61 C62 -174.9(4) 1_456 . . . ?
O1 Na4 O31S Na3 44.24(4) 1_456 . . 1_455 ?
O1 Na4 O31S C31S -68.80(11) 1_456 . . . ?
O1 C1 C2 O3 176.13(15) . . . . ?
O1 C1 C2 C3 53.4(2) . . . . ?
O2 B1 O3 Na1 -138.23(10) . . . . ?
O2 B1 O3 C2 4.82(16) . . . . ?
O2 B1 O12 Na2 -125.5(3) . . . . ?
O2 B1 O12 C11 113.93(14) . . . . ?
O2 B1 O13 Na1 133.09(12) . . . . ?
O2 B1 O13 C12 -105.19(15) . . . . ?
O2 C1 C2 O3 -3.20(16) . . . . ?
O2 C1 C2 C3 -125.96(14) . . . . ?
O3 Na1 B1 O2 76.31(18) . . . . ?
O3 Na1 B1 O12 -104.79(15) . . . . ?
O3 Na1 B1 O13 164.70(14) . . . . ?
O3 Na1 O13 B1 -8.76(8) . . . . ?
O3 Na1 O13 C12 -125.51(10) . . . . ?
O3 Na1 O33 B2 -49.82(11) . . . . ?
O3 Na1 O33 C32 169.90(13) . . . . ?
O3 Na1 O11S Na2 128.56(9) . . . 1_655 ?
O3 Na1 O11S C11S 10.35(19) . . . . ?
O3 B1 O2 C1 -6.98(16) . . . . ?
O3 B1 O12 Na2 -10.6(4) . . . . ?
O3 B1 O12 C11 -131.16(14) . . . . ?
O3 B1 O13 Na1 14.15(13) . . . . ?
O3 B1 O13 C12 135.86(13) . . . . ?
O3 C2 C3 C4 129.96(16) . . . . ?
O3 C2 C3 C8 -51.03(19) . . . . ?
O11 Na2 O12 B1 -133.6(3) . . . . ?
O11 Na2 O12 C11 -8.97(8) . . . . ?
O11 Na2 C11 O12 162.70(15) . . . . ?
O11 Na2 C11 C12 -88.4(4) . . . . ?
O11 Na2 O21 C21 -38.15(11) . . . . ?
O11 Na2 O22 B2 -3.0(4) . . . . ?
O11 Na2 O22 C21 134.99(9) . . . . ?
O11 Na2 C21 O21 145.82(10) . . . . ?
O11 Na2 C21 O22 -43.99(8) . . . . ?
O11 Na2 C21 C22 66.1(7) . . . . ?
O11 Na2 O41 C41 112.1(5) . . . . ?
O11 Na2 O1SA Na1 -12.7(4) . . . 1_455 ?
O11 Na2 O1SA C1SA -126.1(3) . . . . ?
O11 Na2 O1SB Na1 -60.2(3) . . . 1_455 ?
O11 Na2 O1SB C1SB 174.6(2) . . . . ?
O11 C11 C12 O13 -174.18(15) . . . . ?
O11 C11 C12 C13 62.9(2) . . . . ?
O12 Na2 O11 C11 9.95(9) . . . . ?
O12 Na2 C11 O11 -162.70(15) . . . . ?
O12 Na2 C11 C12 108.9(4) . . . . ?
O12 Na2 O21 C21 -64.83(10) . . . . ?
O12 Na2 O22 B2 -52.1(4) . . . . ?
O12 Na2 O22 C21 85.95(8) . . . . ?
O12 Na2 C21 O21 107.56(11) . . . . ?
O12 Na2 C21 O22 -82.25(8) . . . . ?
O12 Na2 C21 C22 27.8(7) . . . . ?
O12 Na2 O41 C41 83.6(5) . . . . ?
O12 Na2 O1SA Na1 105.83(11) . . . 1_455 ?
O12 Na2 O1SA C1SA -7.6(4) . . . . ?
O12 Na2 O1SB Na1 108.70(11) . . . 1_455 ?
O12 Na2 O1SB C1SB -16.5(3) . . . . ?
O12 B1 O2 C1 114.68(14) . . . . ?
O12 B1 O3 Na1 105.78(11) . . . . ?
O12 B1 O3 C2 -111.17(14) . . . . ?
O12 B1 O13 Na1 -110.79(10) . . . . ?
O12 B1 O13 C12 10.93(16) . . . . ?
O12 C11 C12 O13 4.68(16) . . . . ?
O12 C11 C12 C13 -118.22(15) . . . . ?
O13 Na1 B1 O2 -88.39(18) . . . . ?
O13 Na1 B1 O3 -164.70(14) . . . . ?
O13 Na1 B1 O12 90.51(14) . . . . ?
O13 Na1 O3 B1 8.71(8) . . . . ?
O13 Na1 O3 C2 -115.12(15) . . . . ?
O13 Na1 O33 B2 -106.12(10) . . . . ?
O13 Na1 O33 C32 113.60(14) . . . . ?
O13 Na1 O11S Na2 145.19(4) . . . 1_655 ?
O13 Na1 O11S C11S 26.98(14) . . . . ?
O13 B1 O2 C1 -130.16(15) . . . . ?
O13 B1 O3 Na1 -13.45(12) . . . . ?
O13 B1 O3 C2 129.60(13) . . . . ?
O13 B1 O12 Na2 112.7(3) . . . . ?
O13 B1 O12 C11 -7.82(16) . . . . ?
O13 C12 C13 C14 -33.5(2) . . . . ?
O13 C12 C13 C18 147.43(15) . . . . ?
C1 C2 C3 C4 -112.44(18) . . . . ?
C1 C2 C3 C8 66.57(18) . . . . ?
C2 C3 C4 C5 177.88(18) . . . . ?
C2 C3 C8 C7 -179.71(15) . . . . ?
C3 C4 C5 C6 1.9(3) . . . . ?
C4 C3 C8 C7 -0.7(3) . . . . ?
C4 C5 C6 C7 -0.7(3) . . . . ?
C5 C6 C7 C8 -1.2(3) . . . . ?
C6 C7 C8 C3 1.9(3) . . . . ?
C8 C3 C4 C5 -1.1(3) . . . . ?
C11 Na2 O12 B1 -124.6(3) . . . . ?
C11 Na2 O21 C21 -47.97(11) . . . . ?
C11 Na2 O22 B2 -24.2(4) . . . . ?
C11 Na2 O22 C21 113.82(9) . . . . ?
C11 Na2 C21 O21 131.01(11) . . . . ?
C11 Na2 C21 O22 -58.80(8) . . . . ?
C11 Na2 C21 C22 51.3(7) . . . . ?
C11 Na2 O41 C41 96.7(5) . . . . ?
C11 Na2 O1SA Na1 87.3(3) . . . 1_455 ?
C11 Na2 O1SA C1SA -26.2(6) . . . . ?
C11 Na2 O1SB Na1 128.2(6) . . . 1_455 ?
C11 Na2 O1SB C1SB 3.0(8) . . . . ?
C11 C12 C13 C14 84.12(19) . . . . ?
C11 C12 C13 C18 -94.94(18) . . . . ?
C12 C13 C14 C15 -178.65(17) . . . . ?
C12 C13 C18 C17 179.38(19) . . . . ?
C13 C14 C15 C16 -0.9(3) . . . . ?
C14 C13 C18 C17 0.3(3) . . . . ?
C14 C15 C16 C17 0.6(3) . . . . ?
C15 C16 C17 C18 0.1(4) . . . . ?
C16 C17 C18 C13 -0.6(3) . . . . ?
C18 C13 C14 C15 0.4(3) . . . . ?
B2 O22 C21 Na2 170.28(10) . . . . ?
B2 O22 C21 O21 179.39(15) . . . . ?
B2 O22 C21 C22 -0.55(16) . . . . ?
B2 O23 C22 C21 -13.61(16) . . . . ?
B2 O23 C22 C23 106.56(15) . . . . ?
B2 O32 C31 O31 -177.90(15) . . . . ?
B2 O32 C31 C32 -0.01(17) . . . . ?
B2 O33 C32 C31 -3.58(17) . . . . ?
B2 O33 C32 C33 114.99(15) . . . . ?
O21 Na2 O11 C11 -25.99(11) . . . . ?
O21 Na2 O12 B1 13.2(3) . . . . ?
O21 Na2 O12 C11 137.76(9) . . . . ?
O21 Na2 C11 O11 156.59(10) . . . . ?
O21 Na2 C11 O12 -40.71(9) . . . . ?
O21 Na2 C11 C12 68.2(4) . . . . ?
O21 Na2 O22 B2 -143.1(4) . . . . ?
O21 Na2 O22 C21 -5.10(8) . . . . ?
O21 Na2 C21 O22 170.19(15) . . . . ?
O21 Na2 C21 C22 -79.7(7) . . . . ?
O21 Na2 O41 C41 -3.2(5) . . . . ?
O21 Na2 O1SA Na1 156.86(10) . . . 1_455 ?
O21 Na2 O1SA C1SA 43.4(3) . . . . ?
O21 Na2 O1SB Na1 145.55(7) . . . 1_455 ?
O21 Na2 O1SB C1SB 20.4(2) . . . . ?
O21 C21 C22 O23 -171.26(15) . . . . ?
O21 C21 C22 C23 66.4(2) . . . . ?
O22 Na2 O11 C11 -58.61(10) . . . . ?
O22 Na2 O12 B1 -38.6(3) . . . . ?
O22 Na2 O12 C11 86.00(8) . . . . ?
O22 Na2 C11 O11 114.75(10) . . . . ?
O22 Na2 C11 O12 -82.55(8) . . . . ?
O22 Na2 C11 C12 26.3(4) . . . . ?
O22 Na2 O21 C21 5.70(9) . . . . ?
O22 Na2 C21 O21 -170.19(15) . . . . ?
O22 Na2 C21 C22 110.1(7) . . . . ?
O22 Na2 O41 C41 34.0(5) . . . . ?
O22 Na2 O1SA Na1 -169.24(6) . . . 1_455 ?
O22 Na2 O1SA C1SA 77.3(3) . . . . ?
O22 Na2 O1SB Na1 -174.86(5) . . . 1_455 ?
O22 Na2 O1SB C1SB 59.9(3) . . . . ?
O22 B2 O23 C22 13.49(16) . . . . ?
O22 B2 O32 C31 118.04(14) . . . . ?
O22 B2 O33 Na1 97.19(12) . . . . ?
O22 B2 O33 C32 -113.09(14) . . . . ?
O22 C21 C22 O23 8.68(16) . . . . ?
O22 C21 C22 C23 -113.63(14) . . . . ?
O23 B2 O22 Na2 127.8(4) . . . . ?
O23 B2 O22 C21 -7.73(16) . . . . ?
O23 B2 O32 C31 -126.62(14) . . . . ?
O23 B2 O33 Na1 -22.24(15) . . . . ?
O23 B2 O33 C32 127.48(14) . . . . ?
O23 C22 C23 C24 167.56(15) . . . . ?
O23 C22 C23 C28 -14.0(2) . . . . ?
O31 Na4 O51 C51 54.86(12) 1_455 . . . ?
O31 Na4 O52 B3 61.9(3) 1_455 . . . ?
O31 Na4 O52 C51 -146.22(9) 1_455 . . . ?
O31 Na4 C51 O51 -135.06(10) 1_455 . . . ?
O31 Na4 C51 O52 36.21(9) 1_455 . . . ?
O31 Na4 C51 C52 113.5(7) 1_455 . . . ?
O31 Na4 O61 C61 -147.37(10) 1_455 . . . ?
O31 Na4 O62 B4 -107.9(3) 1_455 . . . ?
O31 Na4 O62 C61 19.55(9) 1_455 . . . ?
O31 Na4 C61 O61 31.89(10) 1_455 . . . ?
O31 Na4 C61 O62 -163.18(8) 1_455 . . . ?
O31 Na4 C61 C62 -52.0(4) 1_455 . . . ?
O31 Na4 O31S Na3 -79.48(5) 1_455 . . 1_455 ?
O31 Na4 O31S C31S 167.48(11) 1_455 . . . ?
O31 C31 C32 O33 -179.95(15) . . . . ?
O31 C31 C32 C33 57.7(2) . . . . ?
O32 B2 O22 Na2 -111.6(4) . . . . ?
O32 B2 O22 C21 112.81(14) . . . . ?
O32 B2 O23 C22 -103.43(14) . . . . ?
O32 B2 O33 Na1 -146.12(9) . . . . ?
O32 B2 O33 C32 3.60(17) . . . . ?
O32 C31 C32 O33 2.20(17) . . . . ?
O32 C31 C32 C33 -120.19(14) . . . . ?
O33 Na1 B1 O2 -171.69(17) . . . . ?
O33 Na1 B1 O3 112.00(9) . . . . ?
O33 Na1 B1 O12 7.21(12) . . . . ?
O33 Na1 B1 O13 -83.30(9) . . . . ?
O33 Na1 O3 B1 -71.95(9) . . . . ?
O33 Na1 O3 C2 164.22(14) . . . . ?
O33 Na1 O13 B1 97.29(9) . . . . ?
O33 Na1 O13 C12 -19.46(10) . . . . ?
O33 Na1 O11S Na2 -125.82(4) . . . 1_655 ?
O33 Na1 O11S C11S 115.97(13) . . . . ?
O33 B2 O22 Na2 3.4(5) . . . . ?
O33 B2 O22 C21 -132.21(14) . . . . ?
O33 B2 O23 C22 137.27(14) . . . . ?
O33 B2 O32 C31 -2.16(17) . . . . ?
O33 C32 C33 C34 -46.6(2) . . . . ?
O33 C32 C33 C38 138.88(16) . . . . ?
C21 Na2 O11 C11 -40.25(10) . . . . ?
C21 Na2 O12 B1 -9.8(3) . . . . ?
C21 Na2 O12 C11 114.76(9) . . . . ?
C21 Na2 C11 O11 139.13(10) . . . . ?
C21 Na2 C11 O12 -58.17(8) . . . . ?
C21 Na2 C11 C12 50.7(4) . . . . ?
C21 Na2 O22 B2 -138.0(4) . . . . ?
C21 Na2 O41 C41 16.4(5) . . . . ?
C21 Na2 O1SA Na1 170.18(8) . . . 1_455 ?
C21 Na2 O1SA C1SA 56.7(3) . . . . ?
C21 Na2 O1SB Na1 162.28(6) . . . 1_455 ?
C21 Na2 O1SB C1SB 37.1(2) . . . . ?
C21 C22 C23 C24 -76.05(19) . . . . ?
C21 C22 C23 C28 102.38(18) . . . . ?
C22 C23 C24 C25 179.25(18) . . . . ?
C22 C23 C28 C27 -179.05(17) . . . . ?
C23 C24 C25 C26 -0.4(3) . . . . ?
C24 C23 C28 C27 -0.6(3) . . . . ?
C24 C25 C26 C27 -0.2(3) . . . . ?
C25 C26 C27 C28 0.4(4) . . . . ?
C26 C27 C28 C23 0.0(3) . . . . ?
C28 C23 C24 C25 0.8(3) . . . . ?
C31 C32 C33 C34 69.44(19) . . . . ?
C31 C32 C33 C38 -105.06(17) . . . . ?
C32 C33 C34 C35 -173.80(16) . . . . ?
C32 C33 C38 C37 174.80(19) . . . . ?
C33 C34 C35 C36 -0.8(3) . . . . ?
C34 C33 C38 C37 0.2(3) . . . . ?
C34 C35 C36 C37 -0.1(4) . . . . ?
C35 C36 C37 C38 1.0(4) . . . . ?
C36 C37 C38 C33 -1.1(4) . . . . ?
C38 C33 C34 C35 0.7(3) . . . . ?
B3 O42 C41 O41 -177.91(15) . . . . ?
B3 O42 C41 C42 0.50(17) . . . . ?
B3 O43 C42 C41 1.60(16) . . . . ?
B3 O43 C42 C43 121.44(15) . . . . ?
B3 O52 C51 Na4 171.49(11) . . . . ?
B3 O52 C51 O51 -179.92(15) . . . . ?
B3 O52 C51 C52 0.94(16) . . . . ?
B3 O53 C52 C51 -9.29(16) . . . . ?
B3 O53 C52 C53 112.67(14) . . . . ?
O41 Na2 O11 C11 -137.99(10) . . . . ?
O41 Na2 O12 B1 -93.6(3) . . . . ?
O41 Na2 O12 C11 30.99(10) . . . . ?
O41 Na2 C11 O11 42.99(11) . . . . ?
O41 Na2 C11 O12 -154.31(8) . . . . ?
O41 Na2 C11 C12 -45.4(4) . . . . ?
O41 Na2 O21 C21 56.96(11) . . . . ?
O41 Na2 O22 B2 84.4(4) . . . . ?
O41 Na2 O22 C21 -137.54(9) . . . . ?
O41 Na2 C21 O21 -128.23(11) . . . . ?
O41 Na2 C21 O22 41.96(9) . . . . ?
O41 Na2 C21 C22 152.0(7) . . . . ?
O41 Na2 O1SA Na1 -91.17(9) . . . 1_455 ?
O41 Na2 O1SA C1SA 155.3(3) . . . . ?
O41 Na2 O1SB Na1 -100.28(6) . . . 1_455 ?
O41 Na2 O1SB C1SB 134.5(2) . . . . ?
O41 C41 C42 O43 177.07(15) . . . . ?
O41 C41 C42 C43 54.3(2) . . . . ?
O42 B3 O43 Na3 -148.01(9) . . . . ?
O42 B3 O43 C42 -1.35(16) . . . . ?
O42 B3 O52 Na4 -96.4(3) . . . . ?
O42 B3 O52 C51 113.60(14) . . . . ?
O42 B3 O53 C52 -105.91(14) . . . . ?
O42 C41 C42 O43 -1.30(16) . . . . ?
O42 C41 C42 C43 -124.12(14) . . . . ?
O43 Na3 B4 O62 5.04(11) . . . . ?
O43 Na3 B4 O63 -86.51(8) . . . . ?
O43 Na3 B4 O72 -176.12(17) . . . . ?
O43 Na3 B4 O73 108.83(9) . . . . ?
O43 Na3 O63 B4 92.81(9) . . . . ?
O43 Na3 O63 C62 -22.78(11) . . . . ?
O43 Na3 O73 B4 -73.27(9) . . . . ?
O43 Na3 O73 C72 164.35(13) . . . . ?
O43 Na3 O21S C21S 135.38(14) . . . . ?
O43 B3 O42 C41 0.49(16) . . . . ?
O43 B3 O52 Na4 18.8(4) . . . . ?
O43 B3 O52 C51 -131.17(14) . . . . ?
O43 B3 O53 C52 135.26(13) . . . . ?
O43 C42 C43 C44 130.55(15) . . . . ?
O43 C42 C43 C48 -52.4(2) . . . . ?
O51 Na4 O52 B3 -156.5(3) . . . . ?
O51 Na4 O52 C51 -4.60(8) . . . . ?
O51 Na4 C51 O52 171.27(15) . . . . ?
O51 Na4 C51 C52 -111.4(7) . . . . ?
O51 Na4 O61 C61 -23.62(11) . . . . ?
O51 Na4 O62 B4 16.0(3) . . . . ?
O51 Na4 O62 C61 143.44(8) . . . . ?
O51 Na4 C61 O61 159.24(10) . . . . ?
O51 Na4 C61 O62 -35.82(8) . . . . ?
O51 Na4 C61 C62 75.4(4) . . . . ?
O51 Na4 O31S Na3 154.72(4) . . . 1_455 ?
O51 Na4 O31S C31S 41.67(11) . . . . ?
O51 C51 C52 O53 -174.02(15) . . . . ?
O51 C51 C52 C53 64.0(2) . . . . ?
O52 Na4 O51 C51 5.07(9) . . . . ?
O52 Na4 C51 O51 -171.27(15) . . . . ?
O52 Na4 C51 C52 77.3(7) . . . . ?
O52 Na4 O61 C61 -57.31(10) . . . . ?
O52 Na4 O62 B4 -36.9(3) . . . . ?
O52 Na4 O62 C61 90.60(8) . . . . ?
O52 Na4 C61 O61 116.90(10) . . . . ?
O52 Na4 C61 O62 -78.17(8) . . . . ?
O52 Na4 C61 C62 33.0(4) . . . . ?
O52 Na4 O31S Na3 -168.32(4) . . . 1_455 ?
O52 Na4 O31S C31S 78.64(12) . . . . ?
O52 B3 O42 C41 122.08(14) . . . . ?
O52 B3 O43 Na3 95.59(13) . . . . ?
O52 B3 O43 C42 -117.75(14) . . . . ?
O52 B3 O53 C52 9.92(16) . . . . ?
O52 C51 C52 O53 5.07(16) . . . . ?
O52 C51 C52 C53 -116.87(14) . . . . ?
O53 B3 O42 C41 -123.21(14) . . . . ?
O53 B3 O43 Na3 -24.46(15) . . . . ?
O53 B3 O43 C42 122.20(13) . . . . ?
O53 B3 O52 Na4 143.5(3) . . . . ?
O53 B3 O52 C51 -6.54(16) . . . . ?
O53 C52 C53 C54 -48.71(19) . . . . ?
O53 C52 C53 C58 131.34(16) . . . . ?
C41 C42 C43 C44 -112.98(16) . . . . ?
C41 C42 C43 C48 64.09(18) . . . . ?
C42 C43 C44 C45 176.56(16) . . . . ?
C42 C43 C48 C47 -176.32(15) . . . . ?
C43 C44 C45 C46 0.1(3) . . . . ?
C44 C43 C48 C47 0.8(3) . . . . ?
C44 C45 C46 C47 0.0(3) . . . . ?
C45 C46 C47 C48 0.2(3) . . . . ?
C46 C47 C48 C43 -0.6(3) . . . . ?
C48 C43 C44 C45 -0.5(3) . . . . ?
C51 Na4 O52 B3 -151.9(3) . . . . ?
C51 Na4 O61 C61 -38.96(10) . . . . ?
C51 Na4 O62 B4 -7.5(3) . . . . ?
C51 Na4 O62 C61 119.95(9) . . . . ?
C51 Na4 C61 O61 141.14(10) . . . . ?
C51 Na4 C61 O62 -53.92(8) . . . . ?
C51 Na4 C61 C62 57.3(4) . . . . ?
C51 Na4 O31S Na3 168.02(4) . . . 1_455 ?
C51 Na4 O31S C31S 54.98(12) . . . . ?
C51 C52 C53 C54 68.31(19) . . . . ?
C51 C52 C53 C58 -111.64(17) . . . . ?
C52 C53 C54 C55 -179.30(17) . . . . ?
C52 C53 C58 C57 179.74(18) . . . . ?
C53 C54 C55 C56 -0.5(3) . . . . ?
C54 C53 C58 C57 -0.2(3) . . . . ?
C54 C55 C56 C57 -0.1(3) . . . . ?
C55 C56 C57 C58 0.6(4) . . . . ?
C56 C57 C58 C53 -0.4(3) . . . . ?
C58 C53 C54 C55 0.6(3) . . . . ?
B4 Na3 O43 B3 -76.41(10) . . . . ?
B4 Na3 O43 C42 143.06(12) . . . . ?
B4 Na3 O63 C62 -115.59(14) . . . . ?
B4 Na3 O73 C72 -122.38(17) . . . . ?
B4 Na3 O21S C21S 50.07(16) . . . . ?
B4 O62 C61 Na4 167.01(10) . . . . ?
B4 O62 C61 O61 -179.09(14) . . . . ?
B4 O62 C61 C62 0.99(16) . . . . ?
B4 O63 C62 C61 -11.65(15) . . . . ?
B4 O63 C62 C63 109.60(14) . . . . ?
B4 O72 C71 O71 -175.19(16) . . . . ?
B4 O72 C71 C72 3.85(17) . . . . ?
B4 O73 C72 C71 0.61(17) . . . . ?
B4 O73 C72 C73 122.99(14) . . . . ?
O61 Na4 O51 C51 -39.52(11) . . . . ?
O61 Na4 O52 B3 -15.2(3) . . . . ?
O61 Na4 O52 C51 136.64(8) . . . . ?
O61 Na4 C51 O51 145.58(10) . . . . ?
O61 Na4 C51 O52 -43.15(8) . . . . ?
O61 Na4 C51 C52 34.1(7) . . . . ?
O61 Na4 O62 B4 -135.2(3) . . . . ?
O61 Na4 O62 C61 -7.75(8) . . . . ?
O61 Na4 C61 O62 164.94(15) . . . . ?
O61 Na4 C61 C62 -83.9(4) . . . . ?
O61 Na4 O31S Na3 -11.34(10) . . . 1_455 ?
O61 Na4 O31S C31S -124.39(12) . . . . ?
O61 C61 C62 O63 -173.38(14) . . . . ?
O61 C61 C62 C63 64.07(19) . . . . ?
O62 Na4 O51 C51 -63.62(10) . . . . ?
O62 Na4 O52 B3 -63.6(3) . . . . ?
O62 Na4 O52 C51 88.28(8) . . . . ?
O62 Na4 C51 O51 109.03(10) . . . . ?
O62 Na4 C51 O52 -79.69(8) . . . . ?
O62 Na4 C51 C52 -2.4(7) . . . . ?
O62 Na4 O61 C61 8.74(9) . . . . ?
O62 Na4 C61 O61 -164.94(15) . . . . ?
O62 Na4 C61 C62 111.2(5) . . . . ?
O62 Na4 O31S Na3 86.28(8) . . . 1_455 ?
O62 Na4 O31S C31S -26.76(14) . . . . ?
O62 B4 O63 Na3 -110.77(10) . . . . ?
O62 B4 O63 C62 12.36(15) . . . . ?
O62 B4 O72 C71 118.64(14) . . . . ?
O62 B4 O73 Na3 105.34(12) . . . . ?
O62 B4 O73 C72 -115.44(14) . . . . ?
O62 C61 C62 O63 6.54(15) . . . . ?
O62 C61 C62 C63 -116.00(14) . . . . ?
O63 Na3 O43 B3 -105.94(10) . . . . ?
O63 Na3 O43 C42 113.53(12) . . . . ?
O63 Na3 B4 O62 91.55(13) . . . . ?
O63 Na3 B4 O72 -89.61(19) . . . . ?
O63 Na3 B4 O73 -164.66(14) . . . . ?
O63 Na3 O73 B4 8.79(8) . . . . ?
O63 Na3 O73 C72 -113.58(14) . . . . ?
O63 Na3 O21S C21S 48.25(14) . . . . ?
O63 B4 O62 Na4 116.0(3) . . . . ?
O63 B4 O62 C61 -8.04(15) . . . . ?
O63 B4 O72 C71 -125.85(14) . . . . ?
O63 B4 O73 Na3 -13.68(12) . . . . ?
O63 B4 O73 C72 125.54(13) . . . . ?
O63 C62 C63 C64 166.80(15) . . . . ?
O63 C62 C63 C68 -13.7(2) . . . . ?
O71 Na1 B1 O2 -2.49(19) 1_654 . . . ?
O71 Na1 B1 O3 -78.79(9) 1_654 . . . ?
O71 Na1 B1 O12 176.41(11) 1_654 . . . ?
O71 Na1 B1 O13 85.90(9) 1_654 . . . ?
O71 Na1 O3 B1 107.93(9) 1_654 . . . ?
O71 Na1 O3 C2 -15.90(15) 1_654 . . . ?
O71 Na1 O13 B1 -101.85(9) 1_654 . . . ?
O71 Na1 O13 C12 141.40(9) 1_654 . . . ?
O71 Na1 O33 B2 130.48(15) 1_654 . . . ?
O71 Na1 O33 C32 -9.8(2) 1_654 . . . ?
O71 Na1 O11S Na2 42.86(4) 1_654 . . 1_655 ?
O71 Na1 O11S C11S -75.35(13) 1_654 . . . ?
O71 Na2 O11 C11 83.14(10) 1_554 . . . ?
O71 Na2 O12 B1 117.7(3) 1_554 . . . ?
O71 Na2 O12 C11 -117.67(9) 1_554 . . . ?
O71 Na2 C11 O11 -100.16(10) 1_554 . . . ?
O71 Na2 C11 O12 62.54(9) 1_554 . . . ?
O71 Na2 C11 C12 171.4(4) 1_554 . . . ?
O71 Na2 O21 C21 -145.67(10) 1_554 . . . ?
O71 Na2 O22 B2 -93.0(4) 1_554 . . . ?
O71 Na2 O22 C21 44.98(12) 1_554 . . . ?
O71 Na2 C21 O21 40.11(12) 1_554 . . . ?
O71 Na2 C21 O22 -149.70(8) 1_554 . . . ?
O71 Na2 C21 C22 -39.6(7) 1_554 . . . ?
O71 Na2 O41 C41 -148.4(5) 1_554 . . . ?
O71 Na2 O1SA Na1 50.25(8) 1_554 . . 1_455 ?
O71 Na2 O1SA C1SA -63.2(3) 1_554 . . . ?
O71 Na2 O1SB Na1 41.38(6) 1_554 . . 1_455 ?
O71 Na2 O1SB C1SB -83.8(2) 1_554 . . . ?
O71 C71 C72 O73 176.18(15) . . . . ?
O71 C71 C72 C73 53.2(2) . . . . ?
O72 B4 O62 Na4 -122.5(3) . . . . ?
O72 B4 O62 C61 113.40(14) . . . . ?
O72 B4 O63 Na3 132.62(11) . . . . ?
O72 B4 O63 C62 -104.25(14) . . . . ?
O72 B4 O73 Na3 -137.74(11) . . . . ?
O72 B4 O73 C72 1.47(17) . . . . ?
O72 C71 C72 O73 -2.84(17) . . . . ?
O72 C71 C72 C73 -125.82(14) . . . . ?
O73 Na3 O43 B3 -48.13(10) . . . . ?
O73 Na3 O43 C42 171.34(11) . . . . ?
O73 Na3 B4 O62 -103.79(15) . . . . ?
O73 Na3 B4 O63 164.66(14) . . . . ?
O73 Na3 B4 O72 75.05(17) . . . . ?
O73 Na3 O63 B4 -8.82(8) . . . . ?
O73 Na3 O63 C62 -124.40(12) . . . . ?
O73 Na3 O21S C21S 36.1(2) . . . . ?
O73 B4 O62 Na4 -6.7(4) . . . . ?
O73 B4 O62 C61 -130.72(13) . . . . ?
O73 B4 O63 Na3 13.77(12) . . . . ?
O73 B4 O63 C62 136.90(13) . . . . ?
O73 B4 O72 C71 -3.38(17) . . . . ?
O73 C72 C73 C74 -57.29(19) . . . . ?
O73 C72 C73 C78 123.79(15) . . . . ?
C61 Na4 O51 C51 -48.49(10) . . . . ?
C61 Na4 O52 B3 -35.7(3) . . . . ?
C61 Na4 O52 C51 116.18(9) . . . . ?
C61 Na4 C51 O51 131.39(10) . . . . ?
C61 Na4 C51 O52 -57.34(8) . . . . ?
C61 Na4 C51 C52 20.0(7) . . . . ?
C61 Na4 O62 B4 -127.5(4) . . . . ?
C61 Na4 O31S Na3 36.07(15) . . . 1_455 ?
C61 Na4 O31S C31S -76.98(18) . . . . ?
C61 C62 C63 C64 -76.11(19) . . . . ?
C61 C62 C63 C68 103.41(17) . . . . ?
C62 C63 C64 C65 -179.57(18) . . . . ?
C62 C63 C68 C67 179.61(17) . . . . ?
C63 C64 C65 C66 0.2(4) . . . . ?
C64 C63 C68 C67 -0.9(3) . . . . ?
C64 C65 C66 C67 -1.2(4) . . . . ?
C65 C66 C67 C68 1.3(4) . . . . ?
C66 C67 C68 C63 -0.2(3) . . . . ?
C68 C63 C64 C65 0.9(3) . . . . ?
C71 C72 C73 C74 60.60(19) . . . . ?
C71 C72 C73 C78 -118.33(16) . . . . ?
C72 C73 C74 C75 -178.33(16) . . . . ?
C72 C73 C78 C77 178.38(17) . . . . ?
C73 C74 C75 C76 0.0(3) . . . . ?
C74 C73 C78 C77 -0.6(3) . . . . ?
C74 C75 C76 C77 -0.7(3) . . . . ?
C75 C76 C77 C78 0.7(3) . . . . ?
C76 C77 C78 C73 -0.1(3) . . . . ?
C78 C73 C74 C75 0.6(3) . . . . ?
O1SA Na1 B1 O2 85.2(2) 1_655 . . . ?
O1SA Na1 B1 O3 8.93(16) 1_655 . . . ?
O1SA Na1 B1 O12 -95.87(17) 1_655 . . . ?
O1SA Na1 B1 O13 173.62(14) 1_655 . . . ?
O1SA Na1 O3 B1 -173.66(12) 1_655 . . . ?
O1SA Na1 O3 C2 62.51(17) 1_655 . . . ?
O1SA Na1 O13 B1 -18.1(4) 1_655 . . . ?
O1SA Na1 O13 C12 -134.8(4) 1_655 . . . ?
O1SA Na1 O33 B2 61.20(13) 1_655 . . . ?
O1SA Na1 O33 C32 -79.07(16) 1_655 . . . ?
O1SA Na1 O11S Na2 -30.18(9) 1_655 . . 1_655 ?
O1SA Na1 O11S C11S -148.39(15) 1_655 . . . ?
O1SA Na2 O11 C11 142.6(3) . . . . ?
O1SA Na2 O12 B1 65.6(3) . . . . ?
O1SA Na2 O12 C11 -169.80(14) . . . . ?
O1SA Na2 C11 O11 -135.4(3) . . . . ?
O1SA Na2 C11 O12 27.3(4) . . . . ?
O1SA Na2 C11 C12 136.2(5) . . . . ?
O1SA Na2 O21 C21 145.04(13) . . . . ?
O1SA Na2 O22 B2 170.5(4) . . . . ?
O1SA Na2 O22 C21 -51.47(12) . . . . ?
O1SA Na2 C21 O21 -34.97(13) . . . . ?
O1SA Na2 C21 O22 135.22(11) . . . . ?
O1SA Na2 C21 C22 -114.7(7) . . . . ?
O1SA Na2 O41 C41 -83.7(5) . . . . ?
O1SA Na2 O1SB Na1 53.2(5) . . . 1_455 ?
O1SA Na2 O1SB C1SB -72.0(5) . . . . ?
C1SA Na1 B1 O2 71.6(2) 1_655 . . . ?
C1SA Na1 B1 O3 -4.75(15) 1_655 . . . ?
C1SA Na1 B1 O12 -109.54(16) 1_655 . . . ?
C1SA Na1 B1 O13 159.94(14) 1_655 . . . ?
C1SA Na1 O3 B1 175.71(13) 1_655 . . . ?
C1SA Na1 O3 C2 51.88(18) 1_655 . . . ?
C1SA Na1 O13 B1 -30.1(2) 1_655 . . . ?
C1SA Na1 O13 C12 -146.88(19) 1_655 . . . ?
C1SA Na1 O33 B2 41.89(16) 1_655 . . . ?
C1SA Na1 O33 C32 -98.39(18) 1_655 . . . ?
C1SA Na1 O11S Na2 -13.42(13) 1_655 . . 1_655 ?
C1SA Na1 O11S C11S -131.64(18) 1_655 . . . ?
O1SB Na1 B1 O2 92.1(2) 1_655 . . . ?
O1SB Na1 B1 O3 15.75(17) 1_655 . . . ?
O1SB Na1 B1 O12 -89.04(17) 1_655 . . . ?
O1SB Na1 B1 O13 -179.55(12) 1_655 . . . ?
O1SB Na1 O3 B1 -170.65(10) 1_655 . . . ?
O1SB Na1 O3 C2 65.52(16) 1_655 . . . ?
O1SB Na1 O13 B1 6.2(18) 1_655 . . . ?
O1SB Na1 O13 C12 -110.5(18) 1_655 . . . ?
O1SB Na1 O33 B2 71.74(11) 1_655 . . . ?
O1SB Na1 O33 C32 -68.53(15) 1_655 . . . ?
O1SB Na1 O11S Na2 -35.00(6) 1_655 . . 1_655 ?
O1SB Na1 O11S C11S -153.21(14) 1_655 . . . ?
O1SB Na2 O11 C11 -177.8(2) . . . . ?
O1SB Na2 O12 B1 50.8(3) . . . . ?
O1SB Na2 O12 C11 175.37(14) . . . . ?
O1SB Na2 C11 O11 173.7(7) . . . . ?
O1SB Na2 C11 O12 -23.6(7) . . . . ?
O1SB Na2 C11 C12 85.3(8) . . . . ?
O1SB Na2 O21 C21 133.81(12) . . . . ?
O1SB Na2 O22 B2 161.2(4) . . . . ?
O1SB Na2 O22 C21 -60.74(10) . . . . ?
O1SB Na2 C21 O21 -45.59(12) . . . . ?
O1SB Na2 C21 O22 124.60(10) . . . . ?
O1SB Na2 C21 C22 -125.3(7) . . . . ?
O1SB Na2 O41 C41 -78.7(5) . . . . ?
O1SB Na2 O1SA Na1 -117.5(5) . . . 1_455 ?
O1SB Na2 O1SA C1SA 129.0(7) . . . . ?
O11S Na1 B1 O2 -87.00(18) . . . . ?
O11S Na1 B1 O3 -163.30(8) . . . . ?
O11S Na1 B1 O12 91.90(12) . . . . ?
O11S Na1 B1 O13 1.39(11) . . . . ?
O11S Na1 O3 B1 28.51(14) . . . . ?
O11S Na1 O3 C2 -95.32(17) . . . . ?
O11S Na1 O13 B1 -178.82(9) . . . . ?
O11S Na1 O13 C12 64.43(10) . . . . ?
O11S Na1 O33 B2 160.36(11) . . . . ?
O11S Na1 O33 C32 20.09(14) . . . . ?
O11S Na2 O11 C11 155.58(10) 1_455 . . . ?
O11S Na2 O12 B1 -175.0(3) 1_455 . . . ?
O11S Na2 O12 C11 -50.43(9) 1_455 . . . ?
O11S Na2 C11 O11 -25.09(11) 1_455 . . . ?
O11S Na2 C11 O12 137.61(8) 1_455 . . . ?
O11S Na2 C11 C12 -113.5(4) 1_455 . . . ?
O11S Na2 O21 C21 137.05(14) 1_455 . . . ?
O11S Na2 O22 B2 59.6(4) 1_455 . . . ?
O11S Na2 O22 C21 -162.35(9) 1_455 . . . ?
O11S Na2 C21 O21 -125.52(18) 1_455 . . . ?
O11S Na2 C21 O22 44.7(2) 1_455 . . . ?
O11S Na2 C21 C22 154.8(6) 1_455 . . . ?
O11S Na2 O41 C41 -162.8(5) 1_455 . . . ?
O11S Na2 O1SA Na1 -25.75(8) 1_455 . . 1_455 ?
O11S Na2 O1SA C1SA -139.2(3) 1_455 . . . ?
O11S Na2 O1SB Na1 -33.38(5) 1_455 . . 1_455 ?
O11S Na2 O1SB C1SB -158.6(2) 1_455 . . . ?
O21S Na3 O43 B3 156.39(11) . . . . ?
O21S Na3 O43 C42 15.86(12) . . . . ?
O21S Na3 B4 O62 87.89(13) . . . . ?
O21S Na3 B4 O63 -3.67(11) . . . . ?
O21S Na3 B4 O72 -93.28(17) . . . . ?
O21S Na3 B4 O73 -168.33(9) . . . . ?
O21S Na3 O63 B4 177.05(9) . . . . ?
O21S Na3 O63 C62 61.46(11) . . . . ?
O21S Na3 O73 B4 22.90(17) . . . . ?
O21S Na3 O73 C72 -99.48(17) . . . . ?
O31S Na3 O43 B3 54.26(10) 1_655 . . . ?
O31S Na3 O43 C42 -86.26(12) 1_655 . . . ?
O31S Na3 B4 O62 -87.26(12) 1_655 . . . ?
O31S Na3 B4 O63 -178.81(8) 1_655 . . . ?
O31S Na3 B4 O72 91.57(18) 1_655 . . . ?
O31S Na3 B4 O73 16.52(11) 1_655 . . . ?
O31S Na3 O63 B4 2.66(18) 1_655 . . . ?
O31S Na3 O63 C62 -112.93(16) 1_655 . . . ?
O31S Na3 O73 B4 -167.26(9) 1_655 . . . ?
O31S Na3 O73 C72 70.36(14) 1_655 . . . ?
O31S Na3 O21S C21S -133.69(14) 1_655 . . . ?
O31S Na4 O51 C51 148.69(10) . . . . ?
O31S Na4 O52 B3 152.8(3) . . . . ?
O31S Na4 O52 C51 -55.29(10) . . . . ?
O31S Na4 C51 O51 -34.09(11) . . . . ?
O31S Na4 C51 O52 137.18(8) . . . . ?
O31S Na4 C51 C52 -145.5(7) . . . . ?
O31S Na4 O61 C61 140.44(11) . . . . ?
O31S Na4 O62 B4 88.7(3) . . . . ?
O31S Na4 O62 C61 -143.84(10) . . . . ?
O31S Na4 C61 O61 -83.04(17) . . . . ?
O31S Na4 C61 O62 81.90(16) . . . . ?
O31S Na4 C61 C62 -166.9(4) . . . . ?

_olex2_submission_original_sample_id keil7a
_olex2_submission_special_instructions 'No special instructions were received'

