# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_mo_20170328_cfx_lxy_ctb_0m
_database_code_depnum_ccdc_archive 'CCDC 1548762'
_audit_update_record             
;
2017-05-09 deposited with the CCDC.
2017-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C2H3BH5Na
_chemical_formula_sum            'C H B N Na O'
_chemical_formula_weight         130.88

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   8.9975(8)
_cell_length_b                   15.9489(15)
_cell_length_c                   9.1643(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.000(2)
_cell_angle_gamma                90.00
_cell_volume                     1270.3(2)
_cell_formula_units_Z            14
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             532
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16816
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         31.48
_reflns_number_total             13813
_reflns_number_gt                11907
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1115P)²+1.1931P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.3(5)
_refine_ls_number_reflns         13813
_refine_ls_number_parameters     641
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0706
_refine_ls_wR_factor_ref         0.2138
_refine_ls_wR_factor_gt          0.1994
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.297
_refine_ls_shift/su_max          1.478
_refine_ls_shift/su_mean         0.057

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
C30 C 0.6550(7) 0.1698(3) -0.0800(5) 0.0410(13) Uani 1 1 d . . .
H30A H 0.7469 0.1434 -0.0953 0.049 Uiso 1 1 calc R . .
H30B H 0.6223 0.1391 -0.0024 0.049 Uiso 1 1 calc R . .
H38 H 0.722(5) 0.018(3) 0.474(5) 0.005(9) Uiso 1 1 d . . .
N6 N 0.6094(5) 0.1271(2) 0.3877(4) 0.0158(7) Uani 1 1 d . . .
H37 H 1.045(5) 0.223(3) 0.996(5) 0.014(10) Uiso 1 1 d . . .
H39 H 0.542(5) 0.020(3) 0.508(5) 0.008(9) Uiso 1 1 d . . .
O7 O 0.1773(4) 0.8015(2) 1.1588(4) 0.0259(7) Uani 1 1 d . . .
Na1 Na 0.80551(19) 0.39256(10) 0.48249(19) 0.0171(3) Uani 1 1 d . . .
O1 O 0.6780(4) 0.4457(2) 0.6589(5) 0.0268(8) Uani 1 1 d . . .
N1 N 0.6093(4) 0.6193(2) 0.1955(4) 0.0144(7) Uani 1 1 d . . .
N5 N 0.7492(5) 0.8064(3) 0.4076(5) 0.0235(8) Uani 1 1 d . . .
N2 N 0.7110(5) 0.5815(2) 0.3108(5) 0.0204(8) Uani 1 1 d . . .
N4 N 0.5551(5) 0.4858(2) 0.1841(5) 0.0210(8) Uani 1 1 d . . .
N3 N 0.6756(5) 0.5016(2) 0.3033(5) 0.0230(8) Uani 1 1 d . . .
C1 C 0.5176(6) 0.5608(3) 0.1192(5) 0.0206(9) Uani 1 1 d . . .
H1 H 0.4383 0.5703 0.0329 0.025 Uiso 1 1 calc R . .
C2 C 0.6901(5) 0.7664(3) 0.3037(5) 0.0183(8) Uani 1 1 d . . .
B1 B 0.6142(7) 0.7143(3) 0.1571(6) 0.0209(10) Uani 1 1 d . . .
C9 C 0.5339(7) 0.4875(4) 0.6202(7) 0.0319(12) Uani 1 1 d . . .
H9A H 0.4573 0.4565 0.6557 0.038 Uiso 1 1 calc R . .
H9B H 0.4975 0.4952 0.5118 0.038 Uiso 1 1 calc R . .
C12 C 0.7553(7) 0.4731(4) 0.8108(6) 0.0288(11) Uani 1 1 d . . .
H12A H 0.8639 0.4591 0.8344 0.035 Uiso 1 1 calc R . .
H12B H 0.7104 0.4462 0.8842 0.035 Uiso 1 1 calc R . .
O4 O 1.0380(4) 0.9451(2) 0.4233(5) 0.0284(8) Uani 1 1 d . . .
N7 N 0.5093(5) 0.1653(2) 0.2725(5) 0.0229(8) Uani 1 1 d . . .
O3 O 1.2577(4) 0.3781(3) 0.2708(5) 0.0302(8) Uani 1 1 d . . .
C4 C 0.5283(5) -0.0189(3) 0.2773(5) 0.0187(8) Uani 1 1 d . . .
N12 N 1.0088(5) 0.0811(2) 0.7722(5) 0.0202(8) Uani 1 1 d . . .
N10 N 0.4715(6) -0.0588(3) 0.1760(5) 0.0261(9) Uani 1 1 d . . .
N13 N 1.0421(5) 0.0020(2) 0.7787(5) 0.0216(8) Uani 1 1 d . . .
C17 C 0.9654(7) 0.9722(4) 0.2735(6) 0.0295(11) Uani 1 1 d . . .
H17A H 0.8561 0.9601 0.2485 0.035 Uiso 1 1 calc R . .
H17B H 1.0101 0.9442 0.2011 0.035 Uiso 1 1 calc R . .
C25 C 0.2537(7) 0.7751(3) 1.3097(6) 0.0300(11) Uani 1 1 d . . .
H25A H 0.2078 0.8019 1.3825 0.036 Uiso 1 1 calc R . .
H25B H 0.3620 0.7897 1.3337 0.036 Uiso 1 1 calc R . .
B3 B 1.1032(7) 0.2158(3) 0.9293(6) 0.0220(10) Uani 1 1 d . . .
N15 N 0.9713(6) 0.3056(3) 0.6752(5) 0.0267(9) Uani 1 1 d . . .
C28 C 0.0367(7) 0.7548(4) 1.1240(7) 0.0360(13) Uani 1 1 d D . .
H28A H -0.0066 0.7535 1.0154 0.043 Uiso 1 1 calc R . .
H28B H -0.0371 0.7818 1.1693 0.043 Uiso 1 1 calc R . .
C20 C 1.1876(6) 0.9842(3) 0.4682(7) 0.0255(10) Uani 1 1 d . . .
H20A H 1.2580 0.9587 0.4170 0.031 Uiso 1 1 calc R . .
H20B H 1.2309 0.9797 0.5765 0.031 Uiso 1 1 calc R . .
C13 C 1.0623(7) 0.2978(3) 0.3389(7) 0.0293(11) Uani 1 1 d . . .
H13A H 1.0456 0.2647 0.2473 0.035 Uiso 1 1 calc R . .
H13B H 1.0420 0.2624 0.4176 0.035 Uiso 1 1 calc R . .
N11 N 1.1100(4) 0.1204(2) 0.8876(4) 0.0154(7) Uani 1 1 d . . .
C16 C 0.9925(7) 0.4213(4) 0.1979(7) 0.0345(13) Uani 1 1 d . . .
H16A H 0.9253 0.4698 0.1821 0.041 Uiso 1 1 calc R . .
H16B H 0.9739 0.3908 0.1033 0.041 Uiso 1 1 calc R . .
C18 C 0.9932(11) 1.0678(4) 0.2717(9) 0.055(2) Uani 1 1 d . . .
H18A H 0.9070 1.0990 0.2896 0.066 Uiso 1 1 calc R . .
H18B H 1.0116 1.0857 0.1768 0.066 Uiso 1 1 calc R . .
N14 N 1.1641(5) -0.0135(2) 0.8999(5) 0.0211(8) Uani 1 1 d . . .
N8 N 0.5424(5) 0.2451(3) 0.2796(5) 0.0211(8) Uani 1 1 d . . .
N9 N 0.6641(5) 0.2609(2) 0.4000(5) 0.0212(8) Uani 1 1 d . . .
C6 C 1.0291(5) 0.2658(3) 0.7786(5) 0.0174(8) Uani 1 1 d . . .
C5 C 1.2036(5) 0.0606(3) 0.9641(5) 0.0173(8) Uani 1 1 d . . .
H5 H 1.2841 0.0698 1.0495 0.021 Uiso 1 1 calc R . .
C15 C 1.1594(7) 0.4499(3) 0.2451(6) 0.0259(11) Uani 1 1 d . . .
H15A H 1.1818 0.4845 0.1664 0.031 Uiso 1 1 calc R . .
H15B H 1.1771 0.4831 0.3366 0.031 Uiso 1 1 calc R . .
C3 C 0.7033(5) 0.1873(3) 0.4637(5) 0.0187(8) Uani 1 1 d . . .
H3 H 0.7841 0.1782 0.5488 0.022 Uiso 1 1 calc R . .
B2 B 0.6042(7) 0.0318(3) 0.4292(6) 0.0205(10) Uani 1 1 d . . .
C14 C 1.2244(7) 0.3267(4) 0.3843(7) 0.0328(12) Uani 1 1 d . . .
H14A H 1.2423 0.3579 0.4780 0.039 Uiso 1 1 calc R . .
H14B H 1.2925 0.2785 0.4015 0.039 Uiso 1 1 calc R . .
C19 C 1.1552(7) 1.0794(2) 0.4189(5) 0.0368(11) Uani 1 1 d . . .
H19A H 1.2397 1.1037 0.3856 0.044 Uiso 1 1 calc R . .
H19B H 1.1351 1.1132 0.4997 0.044 Uiso 1 1 calc R . .
O2 O 0.9579(5) 0.3676(3) 0.3132(5) 0.0321(9) Uani 1 1 d . . .
C11 C 0.7341(5) 0.5661(2) 0.8134(6) 0.0301(10) Uani 1 1 d . . .
H11A H 0.8116 0.5943 0.7748 0.036 Uiso 1 1 calc R . .
H11B H 0.7432 0.5852 0.9158 0.036 Uiso 1 1 calc R . .
C26 C 0.2340(7) 0.6814(4) 1.3129(9) 0.0416(15) Uani 1 1 d . . .
H26A H 0.3165 0.6519 1.2846 0.050 Uiso 1 1 calc R . .
H26B H 0.2260 0.6619 1.4108 0.050 Uiso 1 1 calc R . .
O6 O 0.4576(5) 0.8792(3) 0.8125(5) 0.0318(9) Uani 1 1 d . . .
O5 O 0.7580(5) 0.8685(3) 0.7703(5) 0.0304(8) Uani 1 1 d . . .
N16 N 0.1100(4) 0.6284(2) 0.6954(4) 0.0148(7) Uani 1 1 d . . .
N18 N 0.0555(5) 0.7615(2) 0.6841(5) 0.0212(8) Uani 1 1 d . . .
C7 C 0.2102(5) 0.6650(3) 0.8102(5) 0.0162(8) Uani 1 1 d . . .
H7 H 0.2894 0.6391 0.8816 0.019 Uiso 1 1 calc R . .
N20 N 0.2489(5) 0.4405(3) 0.9071(5) 0.0230(8) Uani 1 1 d . . .
O8 O 0.5386(4) 0.3019(3) -0.0766(4) 0.0280(8) Uani 1 1 d . . .
C22 C 0.5604(7) 0.9485(3) 0.8388(6) 0.0277(11) Uani 1 1 d . . .
H22A H 0.5391 0.9835 0.9175 0.033 Uiso 1 1 calc R . .
H22B H 0.5431 0.9818 0.7474 0.033 Uiso 1 1 calc R . .
C24 C 0.6582(7) 0.7965(3) 0.7447(6) 0.0269(11) Uani 1 1 d . . .
H24A H 0.6755 0.7632 0.8362 0.032 Uiso 1 1 calc R . .
H24B H 0.6794 0.7618 0.6656 0.032 Uiso 1 1 calc R . .
C8 C 0.1909(6) 0.4805(3) 0.8047(5) 0.0191(8) Uani 1 1 d . . .
N19 N 0.1747(5) 0.7454(2) 0.8026(5) 0.0220(8) Uani 1 1 d . . .
C21 C 0.7242(7) 0.9216(4) 0.8847(7) 0.0357(13) Uani 1 1 d . . .
H21A H 0.7905 0.9705 0.8993 0.043 Uiso 1 1 calc R . .
H21B H 0.7441 0.8914 0.9797 0.043 Uiso 1 1 calc R . .
C32 C 0.4672(7) 0.2758(4) -0.2250(6) 0.0298(11) Uani 1 1 d . . .
H32A H 0.5016 0.3091 -0.2986 0.036 Uiso 1 1 calc R . .
H32B H 0.3561 0.2795 -0.2458 0.036 Uiso 1 1 calc R . .
C23 C 0.4916(6) 0.8272(4) 0.6982(6) 0.0318(12) Uani 1 1 d . . .
H23A H 0.4745 0.8586 0.6047 0.038 Uiso 1 1 calc R . .
H23B H 0.4228 0.7793 0.6803 0.038 Uiso 1 1 calc R . .
N17 N 0.0178(6) 0.6871(3) 0.6193(6) 0.0296(10) Uani 1 1 d . . .
B4 B 0.1132(6) 0.5331(3) 0.6576(6) 0.0189(9) Uani 1 1 d . . .
C29 C 0.6869(7) 0.2605(3) -0.0338(7) 0.0311(12) Uani 1 1 d . . .
H29A H 0.7316 0.2648 0.0743 0.037 Uiso 1 1 calc R . .
H29B H 0.7572 0.2853 -0.0859 0.037 Uiso 1 1 calc R . .
Na4 Na 0.3055(2) 0.85420(10) 0.9823(2) 0.0176(3) Uani 1 1 d . . .
Na3 Na 0.9125(2) 0.89221(10) 0.60074(19) 0.0173(3) Uani 1 1 d . . .
Na2 Na 0.4125(2) 0.35456(10) 0.10085(19) 0.0178(4) Uani 1 1 d . . .
H33 H 0.205(6) 0.526(4) 0.566(6) 0.028(14) Uiso 1 1 d . . .
H35 H 0.510(7) 0.750(4) 0.102(7) 0.035(16) Uiso 1 1 d . . .
H34 H 0.718(7) 0.721(4) 0.061(7) 0.041(16) Uiso 1 1 d . . .
C10 C 0.5740(8) 0.5849(4) 0.7138(19) 0.176(8) Uani 1 1 d . . .
H10A H 0.5751 0.6304 0.6439 0.212 Uiso 1 1 calc R . .
H10B H 0.5017 0.5976 0.7730 0.212 Uiso 1 1 calc R . .
C31 C 0.5284(19) 0.1701(6) -0.2261(7) 0.190(9) Uani 1 1 d . . .
H31A H 0.4468 0.1309 -0.2230 0.228 Uiso 1 1 calc R . .
H31B H 0.5678 0.1580 -0.3129 0.228 Uiso 1 1 calc R . .
C27 C 0.0645(9) 0.6729(5) 1.179(2) 0.233(11) Uani 1 1 d D . .
H27A H -0.0168 0.6537 1.2228 0.279 Uiso 1 1 calc R . .
H27B H 0.0733 0.6345 1.0998 0.279 Uiso 1 1 calc R . .
H36 H 1.220(4) 0.234(2) 0.969(4) 0.000(7) Uiso 1 1 d . . .


_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
C30 C31 1.516(13) . ?
C30 C29 1.514(7) . ?
N6 N7 1.343(5) . ?
N6 C3 1.348(6) . ?
N6 B2 1.571(6) . ?
O7 C28 1.431(7) . ?
O7 C25 1.438(7) . ?
O7 Na4 2.371(4) . ?
Na1 O2 2.355(4) . ?
Na1 O1 2.368(4) . ?
Na1 N15 2.430(5) . ?
Na1 N3 2.468(5) . ?
Na1 N9 2.470(4) . ?
O1 C9 1.419(6) . ?
O1 C12 1.453(7) . ?
N1 C1 1.319(6) . ?
N1 N2 1.348(5) . ?
N1 B1 1.559(6) . ?
N5 C2 1.156(7) . ?
N5 Na3 2.412(5) . ?
N2 N3 1.311(5) . ?
N4 C1 1.340(6) . ?
N4 N3 1.349(6) . ?
N4 Na2 2.470(4) . ?
C2 B1 1.578(7) . ?
C9 C10 1.765(14) . ?
C12 C11 1.497(7) . ?
O4 C17 1.426(7) . ?
O4 C20 1.444(7) . ?
O4 Na3 2.362(4) . ?
N7 N8 1.304(6) . ?
O3 C14 1.416(7) . ?
O3 C15 1.429(6) . ?
O3 Na2 2.373(4) 1_655 ?
C4 N10 1.132(7) . ?
C4 B2 1.602(7) . ?
N12 N13 1.295(5) . ?
N12 N11 1.357(5) . ?
N10 Na4 2.436(5) 1_544 ?
N13 N14 1.368(6) . ?
N13 Na3 2.470(5) 1_545 ?
C17 C18 1.545(9) . ?
C25 C26 1.506(8) . ?
B3 N11 1.574(6) . ?
B3 C6 1.584(7) . ?
N15 C6 1.148(7) . ?
C28 C27 1.399(13) . ?
C20 C19 1.589(6) . ?
C13 O2 1.436(6) . ?
C13 C14 1.483(9) . ?
N11 C5 1.343(5) . ?
C16 O2 1.455(6) . ?
C16 C15 1.521(9) . ?
C18 C19 1.720(11) . ?
N14 C5 1.327(5) . ?
N14 Na4 2.478(4) 1_645 ?
N8 N9 1.362(6) . ?
N8 Na2 2.471(4) . ?
N9 C3 1.317(6) . ?
C11 C10 1.523(11) . ?
C26 C27 1.697(15) . ?
O6 C22 1.421(6) . ?
O6 C23 1.430(6) . ?
O6 Na4 2.357(4) . ?
O5 C24 1.438(6) . ?
O5 C21 1.440(6) . ?
O5 Na3 2.369(4) . ?
N16 N17 1.324(6) . ?
N16 C7 1.331(6) . ?
N16 B4 1.560(6) . ?
N18 N17 1.331(6) . ?
N18 N19 1.339(6) . ?
N18 Na3 2.464(4) 1_455 ?
C7 N19 1.319(5) . ?
N20 C8 1.143(7) . ?
N20 Na2 2.418(5) 1_556 ?
O8 C32 1.408(7) . ?
O8 C29 1.449(7) . ?
O8 Na2 2.365(4) . ?
C22 C21 1.487(9) . ?
C24 C23 1.529(8) . ?
C8 B4 1.589(7) . ?
N19 Na4 2.471(4) . ?
C32 C31 1.774(15) . ?
Na4 N10 2.436(5) 1_566 ?
Na4 N14 2.478(4) 1_465 ?
Na3 N13 2.470(5) 1_565 ?
Na3 N18 2.464(4) 1_655 ?
Na2 O3 2.373(4) 1_455 ?
Na2 N20 2.418(5) 1_554 ?

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
C31 C30 C29 106.8(6) . . ?
N7 N6 C3 106.6(4) . . ?
N7 N6 B2 125.0(4) . . ?
C3 N6 B2 128.2(4) . . ?
C28 O7 C25 103.7(4) . . ?
C28 O7 Na4 126.2(3) . . ?
C25 O7 Na4 124.3(3) . . ?
O2 Na1 O1 167.85(17) . . ?
O2 Na1 N15 91.70(16) . . ?
O1 Na1 N15 91.33(16) . . ?
O2 Na1 N3 86.38(16) . . ?
O1 Na1 N3 88.41(16) . . ?
N15 Na1 N3 168.98(17) . . ?
O2 Na1 N9 89.78(17) . . ?
O1 Na1 N9 102.21(16) . . ?
N15 Na1 N9 84.70(16) . . ?
N3 Na1 N9 106.12(16) . . ?
C9 O1 C12 106.1(4) . . ?
C9 O1 Na1 124.8(3) . . ?
C12 O1 Na1 124.4(3) . . ?
C1 N1 N2 107.7(4) . . ?
C1 N1 B1 128.2(4) . . ?
N2 N1 B1 123.9(4) . . ?
C2 N5 Na3 168.9(4) . . ?
N3 N2 N1 106.7(4) . . ?
C1 N4 N3 104.5(4) . . ?
C1 N4 Na2 124.6(3) . . ?
N3 N4 Na2 130.7(3) . . ?
N2 N3 N4 110.9(4) . . ?
N2 N3 Na1 125.7(3) . . ?
N4 N3 Na1 123.4(3) . . ?
N1 C1 N4 110.1(4) . . ?
N5 C2 B1 177.2(5) . . ?
N1 B1 C2 110.6(4) . . ?
O1 C9 C10 103.5(5) . . ?
O1 C12 C11 106.4(4) . . ?
C17 O4 C20 107.7(4) . . ?
C17 O4 Na3 126.1(3) . . ?
C20 O4 Na3 122.3(3) . . ?
N8 N7 N6 107.8(4) . . ?
C14 O3 C15 110.2(4) . . ?
C14 O3 Na2 131.5(3) . 1_655 ?
C15 O3 Na2 117.5(3) . 1_655 ?
N10 C4 B2 175.2(5) . . ?
N13 N12 N11 108.3(4) . . ?
C4 N10 Na4 168.2(4) . 1_544 ?
N12 N13 N14 109.9(4) . . ?
N12 N13 Na3 126.7(3) . 1_545 ?
N14 N13 Na3 123.4(3) . 1_545 ?
O4 C17 C18 106.0(5) . . ?
O7 C25 C26 106.2(5) . . ?
N11 B3 C6 108.0(4) . . ?
C6 N15 Na1 167.9(4) . . ?
O7 C28 C27 109.8(6) . . ?
O4 C20 C19 104.1(4) . . ?
O2 C13 C14 111.1(4) . . ?
C5 N11 N12 106.4(4) . . ?
C5 N11 B3 128.2(4) . . ?
N12 N11 B3 125.1(4) . . ?
O2 C16 C15 110.6(5) . . ?
C17 C18 C19 101.8(5) . . ?
C5 N14 N13 105.4(4) . . ?
C5 N14 Na4 124.5(3) . 1_645 ?
N13 N14 Na4 130.0(3) . 1_645 ?
N7 N8 N9 110.2(4) . . ?
N7 N8 Na2 126.4(3) . . ?
N9 N8 Na2 123.3(3) . . ?
C3 N9 N8 105.1(4) . . ?
C3 N9 Na1 124.3(3) . . ?
N8 N9 Na1 130.4(3) . . ?
N15 C6 B3 175.4(5) . . ?
N14 C5 N11 110.0(4) . . ?
O3 C15 C16 109.3(4) . . ?
N9 C3 N6 110.2(4) . . ?
N6 B2 C4 108.1(4) . . ?
O3 C14 C13 110.7(5) . . ?
C20 C19 C18 100.2(4) . . ?
C13 O2 C16 108.7(4) . . ?
C13 O2 Na1 119.4(3) . . ?
C16 O2 Na1 130.6(3) . . ?
C12 C11 C10 106.9(5) . . ?
C27 C26 C25 98.8(5) . . ?
C22 O6 C23 108.7(4) . . ?
C22 O6 Na4 118.9(3) . . ?
C23 O6 Na4 131.0(3) . . ?
C24 O5 C21 110.4(4) . . ?
C24 O5 Na3 117.9(3) . . ?
C21 O5 Na3 130.8(3) . . ?
N17 N16 C7 108.0(4) . . ?
N17 N16 B4 128.1(4) . . ?
C7 N16 B4 123.8(4) . . ?
N17 N18 N19 104.4(4) . . ?
N17 N18 Na3 124.3(3) . 1_455 ?
N19 N18 Na3 131.1(3) . 1_455 ?
N19 C7 N16 106.2(4) . . ?
C8 N20 Na2 168.9(4) . 1_556 ?
C32 O8 C29 106.5(4) . . ?
C32 O8 Na2 126.1(3) . . ?
C29 O8 Na2 123.2(3) . . ?
O6 C22 C21 112.2(4) . . ?
O5 C24 C23 108.4(4) . . ?
N20 C8 B4 177.4(5) . . ?
C7 N19 N18 111.2(4) . . ?
C7 N19 Na4 125.5(3) . . ?
N18 N19 Na4 123.3(3) . . ?
O5 C21 C22 110.1(5) . . ?
O8 C32 C31 102.8(5) . . ?
O6 C23 C24 111.2(5) . . ?
N16 N17 N18 110.1(4) . . ?
N16 B4 C8 110.8(4) . . ?
O8 C29 C30 105.4(5) . . ?
O6 Na4 O7 168.14(17) . . ?
O6 Na4 N10 91.93(17) . 1_566 ?
O7 Na4 N10 91.11(16) . 1_566 ?
O6 Na4 N14 89.71(16) . 1_465 ?
O7 Na4 N14 101.99(16) . 1_465 ?
N10 Na4 N14 84.64(16) 1_566 1_465 ?
O6 Na4 N19 86.36(16) . . ?
O7 Na4 N19 88.50(16) . . ?
N10 Na4 N19 169.15(17) 1_566 . ?
N14 Na4 N19 106.04(16) 1_465 . ?
O4 Na3 O5 167.16(17) . . ?
O4 Na3 N5 90.36(16) . . ?
O5 Na3 N5 92.35(17) . . ?
O4 Na3 N13 88.49(16) . 1_565 ?
O5 Na3 N13 86.39(16) . 1_565 ?
N5 Na3 N13 168.63(16) . 1_565 ?
O4 Na3 N18 102.19(15) . 1_655 ?
O5 Na3 N18 90.54(15) . 1_655 ?
N5 Na3 N18 85.28(15) . 1_655 ?
N13 Na3 N18 106.02(16) 1_565 1_655 ?
O8 Na2 O3 167.21(17) . 1_455 ?
O8 Na2 N20 90.34(16) . 1_554 ?
O3 Na2 N20 92.46(15) 1_455 1_554 ?
O8 Na2 N4 102.13(15) . . ?
O3 Na2 N4 90.54(15) 1_455 . ?
N20 Na2 N4 85.12(15) 1_554 . ?
O8 Na2 N8 88.62(16) . . ?
O3 Na2 N8 86.21(16) 1_455 . ?
N20 Na2 N8 168.80(17) 1_554 . ?
N4 Na2 N8 106.00(16) . . ?
C11 C10 C9 99.3(4) . . ?
C30 C31 C32 99.3(4) . . ?
C26 C27 C28 103.3(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
O2 Na1 O1 C9 92.4(9) . . . . ?
N15 Na1 O1 C9 -163.2(4) . . . . ?
N3 Na1 O1 C9 27.8(4) . . . . ?
N9 Na1 O1 C9 -78.3(4) . . . . ?
O2 Na1 O1 C12 -60.1(10) . . . . ?
N15 Na1 O1 C12 44.4(4) . . . . ?
N3 Na1 O1 C12 -124.6(4) . . . . ?
N9 Na1 O1 C12 129.2(4) . . . . ?
C1 N1 N2 N3 -1.5(5) . . . . ?
B1 N1 N2 N3 -176.9(4) . . . . ?
N1 N2 N3 N4 1.2(5) . . . . ?
N1 N2 N3 Na1 -177.9(3) . . . . ?
C1 N4 N3 N2 -0.5(5) . . . . ?
Na2 N4 N3 N2 -176.5(3) . . . . ?
C1 N4 N3 Na1 178.7(3) . . . . ?
Na2 N4 N3 Na1 2.7(6) . . . . ?
O2 Na1 N3 N2 -94.3(4) . . . . ?
O1 Na1 N3 N2 74.8(4) . . . . ?
N15 Na1 N3 N2 -14.0(12) . . . . ?
N9 Na1 N3 N2 177.0(4) . . . . ?
O2 Na1 N3 N4 86.7(4) . . . . ?
O1 Na1 N3 N4 -104.2(4) . . . . ?
N15 Na1 N3 N4 167.0(8) . . . . ?
N9 Na1 N3 N4 -2.0(4) . . . . ?
N2 N1 C1 N4 1.3(5) . . . . ?
B1 N1 C1 N4 176.4(5) . . . . ?
N3 N4 C1 N1 -0.5(5) . . . . ?
Na2 N4 C1 N1 175.8(3) . . . . ?
Na3 N5 C2 B1 -26(11) . . . . ?
C1 N1 B1 C2 157.5(4) . . . . ?
N2 N1 B1 C2 -28.1(6) . . . . ?
N5 C2 B1 N1 136(10) . . . . ?
C12 O1 C9 C10 33.2(7) . . . . ?
Na1 O1 C9 C10 -123.4(5) . . . . ?
C9 O1 C12 C11 -45.0(6) . . . . ?
Na1 O1 C12 C11 111.7(4) . . . . ?
C3 N6 N7 N8 0.0(5) . . . . ?
B2 N6 N7 N8 175.3(4) . . . . ?
B2 C4 N10 Na4 47(7) . . . 1_544 ?
N11 N12 N13 N14 1.1(5) . . . . ?
N11 N12 N13 Na3 -178.0(3) . . . 1_545 ?
C20 O4 C17 C18 -44.9(6) . . . . ?
Na3 O4 C17 C18 113.1(5) . . . . ?
C28 O7 C25 C26 43.2(5) . . . . ?
Na4 O7 C25 C26 -111.3(4) . . . . ?
O2 Na1 N15 C6 -169(2) . . . . ?
O1 Na1 N15 C6 23(2) . . . . ?
N3 Na1 N15 C6 112(2) . . . . ?
N9 Na1 N15 C6 -79(2) . . . . ?
C25 O7 C28 C27 -40.3(8) . . . . ?
Na4 O7 C28 C27 113.6(7) . . . . ?
C17 O4 C20 C19 45.9(5) . . . . ?
Na3 O4 C20 C19 -113.1(4) . . . . ?
N13 N12 N11 C5 -0.8(5) . . . . ?
N13 N12 N11 B3 -175.0(5) . . . . ?
C6 B3 N11 C5 156.7(4) . . . . ?
C6 B3 N11 N12 -30.5(7) . . . . ?
O4 C17 C18 C19 23.7(5) . . . . ?
N12 N13 N14 C5 -1.0(5) . . . . ?
Na3 N13 N14 C5 178.2(3) 1_545 . . . ?
N12 N13 N14 Na4 -176.3(3) . . . 1_645 ?
Na3 N13 N14 Na4 2.8(6) 1_545 . . 1_645 ?
N6 N7 N8 N9 -0.4(5) . . . . ?
N6 N7 N8 Na2 178.1(3) . . . . ?
N7 N8 N9 C3 0.6(6) . . . . ?
Na2 N8 N9 C3 -178.0(3) . . . . ?
N7 N8 N9 Na1 176.0(3) . . . . ?
Na2 N8 N9 Na1 -2.6(6) . . . . ?
O2 Na1 N9 C3 90.6(4) . . . . ?
O1 Na1 N9 C3 -91.3(4) . . . . ?
N15 Na1 N9 C3 -1.1(4) . . . . ?
N3 Na1 N9 C3 176.8(4) . . . . ?
O2 Na1 N9 N8 -84.0(4) . . . . ?
O1 Na1 N9 N8 94.0(4) . . . . ?
N15 Na1 N9 N8 -175.8(4) . . . . ?
N3 Na1 N9 N8 2.1(4) . . . . ?
Na1 N15 C6 B3 -37(8) . . . . ?
N11 B3 C6 N15 148(7) . . . . ?
N13 N14 C5 N11 0.4(5) . . . . ?
Na4 N14 C5 N11 176.1(3) 1_645 . . . ?
N12 N11 C5 N14 0.2(5) . . . . ?
B3 N11 C5 N14 174.1(5) . . . . ?
C14 O3 C15 C16 -58.7(5) . . . . ?
Na2 O3 C15 C16 112.3(4) 1_655 . . . ?
O2 C16 C15 O3 58.1(6) . . . . ?
N8 N9 C3 N6 -0.5(5) . . . . ?
Na1 N9 C3 N6 -176.3(3) . . . . ?
N7 N6 C3 N9 0.3(5) . . . . ?
B2 N6 C3 N9 -174.8(5) . . . . ?
N7 N6 B2 C4 29.1(6) . . . . ?
C3 N6 B2 C4 -156.6(4) . . . . ?
N10 C4 B2 N6 -154(6) . . . . ?
C15 O3 C14 C13 59.8(6) . . . . ?
Na2 O3 C14 C13 -109.6(5) 1_655 . . . ?
O2 C13 C14 O3 -59.5(6) . . . . ?
O4 C20 C19 C18 -26.9(5) . . . . ?
C17 C18 C19 C20 2.2(5) . . . . ?
C14 C13 O2 C16 57.6(6) . . . . ?
C14 C13 O2 Na1 -110.5(4) . . . . ?
C15 C16 O2 C13 -57.1(6) . . . . ?
C15 C16 O2 Na1 109.2(5) . . . . ?
O1 Na1 O2 C13 122.3(8) . . . . ?
N15 Na1 O2 C13 17.9(4) . . . . ?
N3 Na1 O2 C13 -172.9(4) . . . . ?
N9 Na1 O2 C13 -66.8(4) . . . . ?
O1 Na1 O2 C16 -42.7(11) . . . . ?
N15 Na1 O2 C16 -147.1(5) . . . . ?
N3 Na1 O2 C16 22.1(5) . . . . ?
N9 Na1 O2 C16 128.2(5) . . . . ?
O1 C12 C11 C10 36.2(7) . . . . ?
O7 C25 C26 C27 -28.9(6) . . . . ?
N17 N16 C7 N19 1.0(5) . . . . ?
B4 N16 C7 N19 177.7(4) . . . . ?
C23 O6 C22 C21 -57.9(5) . . . . ?
Na4 O6 C22 C21 110.5(4) . . . . ?
C21 O5 C24 C23 58.0(5) . . . . ?
Na3 O5 C24 C23 -112.3(4) . . . . ?
Na2 N20 C8 B4 42(14) 1_556 . . . ?
N16 C7 N19 N18 -1.0(5) . . . . ?
N16 C7 N19 Na4 178.4(3) . . . . ?
N17 N18 N19 C7 0.5(5) . . . . ?
Na3 N18 N19 C7 176.1(3) 1_455 . . . ?
N17 N18 N19 Na4 -178.8(3) . . . . ?
Na3 N18 N19 Na4 -3.2(6) 1_455 . . . ?
C24 O5 C21 C22 -58.0(6) . . . . ?
Na3 O5 C21 C22 110.7(5) . . . . ?
O6 C22 C21 O5 58.0(6) . . . . ?
C29 O8 C32 C31 35.6(6) . . . . ?
Na2 O8 C32 C31 -121.8(5) . . . . ?
C22 O6 C23 C24 58.4(6) . . . . ?
Na4 O6 C23 C24 -108.2(5) . . . . ?
O5 C24 C23 O6 -59.2(6) . . . . ?
C7 N16 N17 N18 -0.7(5) . . . . ?
B4 N16 N17 N18 -177.3(4) . . . . ?
N19 N18 N17 N16 0.1(5) . . . . ?
Na3 N18 N17 N16 -175.9(3) 1_455 . . . ?
N17 N16 B4 C8 -157.6(4) . . . . ?
C7 N16 B4 C8 26.4(6) . . . . ?
N20 C8 B4 N16 -148(12) . . . . ?
C32 O8 C29 C30 -46.7(5) . . . . ?
Na2 O8 C29 C30 111.6(4) . . . . ?
C31 C30 C29 O8 36.1(7) . . . . ?
C22 O6 Na4 O7 -122.8(8) . . . . ?
C23 O6 Na4 O7 42.6(12) . . . . ?
C22 O6 Na4 N10 -18.0(4) . . . 1_566 ?
C23 O6 Na4 N10 147.4(5) . . . 1_566 ?
C22 O6 Na4 N14 66.6(4) . . . 1_465 ?
C23 O6 Na4 N14 -128.0(5) . . . 1_465 ?
C22 O6 Na4 N19 172.7(4) . . . . ?
C23 O6 Na4 N19 -21.9(5) . . . . ?
C28 O7 Na4 O6 -87.8(10) . . . . ?
C25 O7 Na4 O6 61.0(10) . . . . ?
C28 O7 Na4 N10 167.3(4) . . . 1_566 ?
C25 O7 Na4 N10 -43.9(4) . . . 1_566 ?
C28 O7 Na4 N14 82.6(4) . . . 1_465 ?
C25 O7 Na4 N14 -128.6(4) . . . 1_465 ?
C28 O7 Na4 N19 -23.5(4) . . . . ?
C25 O7 Na4 N19 125.3(4) . . . . ?
C7 N19 Na4 O6 94.4(4) . . . . ?
N18 N19 Na4 O6 -86.4(4) . . . . ?
C7 N19 Na4 O7 -74.9(4) . . . . ?
N18 N19 Na4 O7 104.3(4) . . . . ?
C7 N19 Na4 N10 13.2(12) . . . 1_566 ?
N18 N19 Na4 N10 -167.6(8) . . . 1_566 ?
C7 N19 Na4 N14 -177.0(4) . . . 1_465 ?
N18 N19 Na4 N14 2.3(4) . . . 1_465 ?
C17 O4 Na3 O5 -57.9(10) . . . . ?
C20 O4 Na3 O5 97.2(9) . . . . ?
C17 O4 Na3 N5 44.3(4) . . . . ?
C20 O4 Na3 N5 -160.6(3) . . . . ?
C17 O4 Na3 N13 -124.3(4) . . . 1_565 ?
C20 O4 Na3 N13 30.7(4) . . . 1_565 ?
C17 O4 Na3 N18 129.6(4) . . . 1_655 ?
C20 O4 Na3 N18 -75.4(4) . . . 1_655 ?
C24 O5 Na3 O4 122.4(8) . . . . ?
C21 O5 Na3 O4 -45.5(11) . . . . ?
C24 O5 Na3 N5 20.4(4) . . . . ?
C21 O5 Na3 N5 -147.5(5) . . . . ?
C24 O5 Na3 N13 -170.9(4) . . . 1_565 ?
C21 O5 Na3 N13 21.2(5) . . . 1_565 ?
C24 O5 Na3 N18 -64.9(4) . . . 1_655 ?
C21 O5 Na3 N18 127.2(5) . . . 1_655 ?
C2 N5 Na3 O4 23.8(19) . . . . ?
C2 N5 Na3 O5 -168.7(19) . . . . ?
C2 N5 Na3 N13 108(2) . . . 1_565 ?
C2 N5 Na3 N18 -78.4(19) . . . 1_655 ?
C32 O8 Na2 O3 59.0(10) . . . 1_455 ?
C29 O8 Na2 O3 -94.9(8) . . . 1_455 ?
C32 O8 Na2 N20 -43.8(4) . . . 1_554 ?
C29 O8 Na2 N20 162.3(4) . . . 1_554 ?
C32 O8 Na2 N4 -128.8(4) . . . . ?
C29 O8 Na2 N4 77.3(4) . . . . ?
C32 O8 Na2 N8 125.1(4) . . . . ?
C29 O8 Na2 N8 -28.8(4) . . . . ?
C1 N4 Na2 O8 90.2(4) . . . . ?
N3 N4 Na2 O8 -94.5(4) . . . . ?
C1 N4 Na2 O3 -91.5(4) . . . 1_455 ?
N3 N4 Na2 O3 83.8(4) . . . 1_455 ?
C1 N4 Na2 N20 0.9(4) . . . 1_554 ?
N3 N4 Na2 N20 176.2(4) . . . 1_554 ?
C1 N4 Na2 N8 -177.7(4) . . . . ?
N3 N4 Na2 N8 -2.4(4) . . . . ?
N7 N8 Na2 O8 -73.9(4) . . . . ?
N9 N8 Na2 O8 104.4(4) . . . . ?
N7 N8 Na2 O3 94.4(4) . . . 1_455 ?
N9 N8 Na2 O3 -87.3(4) . . . 1_455 ?
N7 N8 Na2 N20 10.8(11) . . . 1_554 ?
N9 N8 Na2 N20 -170.8(7) . . . 1_554 ?
N7 N8 Na2 N4 -176.2(4) . . . . ?
N9 N8 Na2 N4 2.2(4) . . . . ?
C12 C11 C10 C9 -14.3(7) . . . . ?
O1 C9 C10 C11 -11.2(7) . . . . ?
C29 C30 C31 C32 -13.3(7) . . . . ?
O8 C32 C31 C30 -12.9(7) . . . . ?
C25 C26 C27 C28 5.4(8) . . . . ?
O7 C28 C27 C26 20.3(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.884
_diffrn_reflns_theta_full        31.48
_diffrn_measured_fraction_theta_full 0.884
_refine_diff_density_max         3.384
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.097
