# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_exp_166
_database_code_depnum_ccdc_archive 'CCDC 2033370'
loop_
_audit_author_name
_audit_author_address
'Guido Reiss'
;University Duesseldorf
Germany
;
_audit_update_record             
;
2020-09-22 deposited with the CCDC.	2020-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
; 
poly[m₂-aqua-(m₃-methoxy-tricyanoborato-k³N:N':N'')sodium(I)]
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H5 B N3 Na O2'
_chemical_formula_sum            'C4 H5 B N3 Na O2'
_chemical_formula_weight         160.91

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;


# start Validation Reply Form
_vrf_PLAT910_exp_166             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          6 Note  
RESPONSE: The SHEL 5 0 option cuts some inner reflections near 
the beam stop. 
;
_vrf_PLAT911_exp_166             
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          3 Report
RESPONSE: Three very strong and overexposed reflections were 
mantually omitted.
;
# end Validation Reply Form





loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.2298(3)
_cell_length_b                   8.0256(4)
_cell_length_c                   8.9101(4)
_cell_angle_alpha                105.478(4)
_cell_angle_beta                 101.298(4)
_cell_angle_gamma                97.248(4)
_cell_volume                     413.44(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    290(2)
_cell_measurement_reflns_used    5564
_cell_measurement_theta_min      3.3883
_cell_measurement_theta_max      32.1651

_exptl_crystal_description       block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_F_000             164
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.143
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?

_exptl_absorpt_correction_T_min  0.77598
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;



_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      290(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2711
_diffrn_reflns_number            7746
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.136
_diffrn_reflns_theta_max         29.994
_diffrn_reflns_theta_full        29.994
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2413
_reflns_number_gt                2050
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;

_computing_structure_solution    direct
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0160P)²+0.1000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.332(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2413
_refine_ls_number_parameters     110
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0651
_refine_ls_wR_factor_gt          0.0637
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na Na 0.29065(6) 0.11164(5) 0.60816(4) 0.03358(12) Uani 1 1 d . . . . .
C1 C 0.31690(15) 0.14710(12) 0.26567(11) 0.03108(19) Uani 1 1 d . . . . .
C2 C 0.33092(17) 0.47442(13) 0.26640(12) 0.0353(2) Uani 1 1 d . . . . .
C3 C 0.19856(16) 0.22206(12) -0.00134(11) 0.0346(2) Uani 1 1 d . . . . .
C4 C -0.1836(2) 0.3388(2) 0.1256(2) 0.0724(5) Uani 1 1 d . . . . .
H4A H -0.324642 0.318547 0.152312 0.109 Uiso 0.65 1 calc R U P . .
H4B H -0.202147 0.288248 0.012222 0.109 Uiso 0.65 1 calc R U P . .
H4C H -0.128390 0.463204 0.155120 0.109 Uiso 0.65 1 calc R U P . .
H4D H -0.112144 0.394786 0.060790 0.109 Uiso 0.35 1 calc R U P . .
H4E H -0.234639 0.425085 0.200881 0.109 Uiso 0.35 1 calc R U P . .
H4F H -0.308396 0.250128 0.057983 0.109 Uiso 0.35 1 calc R U P . .
B1 B 0.18957(16) 0.27544(13) 0.18457(12) 0.02752(19) Uani 1 1 d . . . . .
N1 N 0.40534(15) 0.05652(12) 0.32405(11) 0.0424(2) Uani 1 1 d . . . . .
N2 N 0.42512(19) 0.61502(13) 0.32363(13) 0.0550(3) Uani 1 1 d . . . . .
N3 N 0.20768(18) 0.18659(14) -0.13179(11) 0.0525(3) Uani 1 1 d . . . . .
O1 O -0.03022(11) 0.26010(10) 0.20946(9) 0.04067(19) Uani 1 1 d . . . . .
O2 O -0.05805(13) 0.18443(11) 0.49053(10) 0.04134(19) Uani 1 1 d . . . . .
H1 H -0.068(2) 0.215(2) 0.404(2) 0.067(4) Uiso 1 1 d . . . . .
H2 H -0.124(3) 0.244(2) 0.543(2) 0.085(6) 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
Na N3 2.4087(10) 1_556 ?
Na O2 2.4318(9) . ?
Na O2 2.4567(9) 2_556 ?
Na N2 2.4907(11) 2_666 ?
Na N1 2.5308(9) 2_656 ?
Na N1 2.7028(10) . ?
Na Na 3.7182(8) 2_556 ?
Na Na 3.8775(8) 2_656 ?
C1 N1 1.1372(12) . ?
C1 B1 1.6097(13) . ?
C2 N2 1.1341(13) . ?
C2 B1 1.6215(14) . ?
C3 N3 1.1352(13) . ?
C3 B1 1.6107(13) . ?
C4 O1 1.4129(13) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 H4D 0.9600 . ?
C4 H4E 0.9600 . ?
C4 H4F 0.9600 . ?
B1 O1 1.4249(12) . ?
O2 H1 0.860(17) . ?
O2 H2 0.794(19) . ?

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
N3 Na O2 90.63(4) 1_556 . ?
N3 Na O2 95.66(4) 1_556 2_556 ?
O2 Na O2 80.97(3) . 2_556 ?
N3 Na N2 93.58(4) 1_556 2_666 ?
O2 Na N2 105.22(4) . 2_666 ?
O2 Na N2 168.83(4) 2_556 2_666 ?
N3 Na N1 96.44(3) 1_556 2_656 ?
O2 Na N1 162.54(3) . 2_656 ?
O2 Na N1 82.46(3) 2_556 2_656 ?
N2 Na N1 90.30(4) 2_666 2_656 ?
N3 Na N1 174.94(4) 1_556 . ?
O2 Na N1 89.92(3) . . ?
O2 Na N1 89.39(3) 2_556 . ?
N2 Na N1 81.42(3) 2_666 . ?
N1 Na N1 84.44(3) 2_656 . ?
N3 Na Na 94.15(3) 1_556 2_556 ?
O2 Na Na 40.73(2) . 2_556 ?
O2 Na Na 40.24(2) 2_556 2_556 ?
N2 Na Na 145.08(3) 2_666 2_556 ?
N1 Na Na 122.49(3) 2_656 2_556 ?
N1 Na Na 89.55(2) . 2_556 ?
N3 Na Na 140.13(3) 1_556 2_656 ?
O2 Na Na 128.44(3) . 2_656 ?
O2 Na Na 84.66(2) 2_556 2_656 ?
N2 Na Na 84.23(3) 2_666 2_656 ?
N1 Na Na 43.93(2) 2_656 2_656 ?
N1 Na Na 40.51(2) . 2_656 ?
Na Na Na 110.187(19) 2_556 2_656 ?
N1 C1 B1 179.26(10) . . ?
N2 C2 B1 178.36(11) . . ?
N3 C3 B1 178.90(11) . . ?
O1 C4 H4A 109.5 . . ?
O1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O1 C4 H4D 109.5 . . ?
H4A C4 H4D 141.1 . . ?
H4B C4 H4D 56.3 . . ?
H4C C4 H4D 56.3 . . ?
O1 C4 H4E 109.5 . . ?
H4A C4 H4E 56.3 . . ?
H4B C4 H4E 141.1 . . ?
H4C C4 H4E 56.3 . . ?
H4D C4 H4E 109.5 . . ?
O1 C4 H4F 109.5 . . ?
H4A C4 H4F 56.3 . . ?
H4B C4 H4F 56.3 . . ?
H4C C4 H4F 141.1 . . ?
H4D C4 H4F 109.5 . . ?
H4E C4 H4F 109.5 . . ?
O1 B1 C1 108.31(7) . . ?
O1 B1 C3 114.19(8) . . ?
C1 B1 C3 107.61(7) . . ?
O1 B1 C2 111.97(8) . . ?
C1 B1 C2 108.09(7) . . ?
C3 B1 C2 106.44(7) . . ?
C1 N1 Na 157.18(8) . 2_656 ?
C1 N1 Na 103.83(7) . . ?
Na N1 Na 95.56(3) 2_656 . ?
C2 N2 Na 161.68(10) . 2_666 ?
C3 N3 Na 170.60(10) . 1_554 ?
C4 O1 B1 117.78(8) . . ?
Na O2 Na 99.03(3) . 2_556 ?
Na O2 H1 118.8(10) . . ?
Na O2 H1 102.1(10) 2_556 . ?
Na O2 H2 122.1(13) . . ?
Na O2 H2 105.5(13) 2_556 . ?
H1 O2 H2 106.1(15) . . ?

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
_geom_hbond_publ_flag
O2 H1 O1 0.860(17) 1.917(17) 2.7615(11) 166.7(14) . yes

_refine_diff_density_max         0.222
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.031


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
####################################################################### 
# 
# 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_LuZa042_NiSc_a
_database_code_depnum_ccdc_archive 'CCDC 2035892'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2020-10-07 deposited with the CCDC.	2020-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H6 B2 F6 N6 Na2 O3'
_chemical_formula_sum            'C10 H6 B2 F6 N6 Na2 O3'
_chemical_formula_weight         439.81

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'
F F 0.0727 0.0534 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.4584(2)
_cell_length_b                   7.76240(10)
_cell_length_c                   15.2266(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.7870(10)
_cell_angle_gamma                90
_cell_volume                     1800.51(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7391
_cell_measurement_theta_min      6.4090
_cell_measurement_theta_max      77.1290

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_F_000             872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    1.823
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.50879
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.671
_oxdiff_exptl_absorpt_empirical_full_max 1.671
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            10105
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         5.809
_diffrn_reflns_theta_max         74.504
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1844
_reflns_number_gt                1741
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0492P)²+1.3813P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1844
_refine_ls_number_parameters     136
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0798
_refine_ls_wR_factor_gt          0.0786
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.52056(3) 0.42880(6) 0.88564(3) 0.01520(14) Uani 1 1 d . . . . .
F1 F 0.86199(6) 0.22624(10) 0.56990(5) 0.0317(2) Uani 1 1 d . . . . .
C1 C 0.80282(8) 0.40283(15) 0.67158(7) 0.0169(2) Uani 1 1 d . . . . .
H1A H 0.796934 0.525404 0.687540 0.020 Uiso 1 1 calc R U . . .
H1AB H 0.743212 0.353375 0.655394 0.020 Uiso 1 1 calc R U . . .
O1 O 0.85014(5) 0.31248(10) 0.74511(5) 0.01558(19) Uani 1 1 d . . . . .
B1 B 0.83956(8) 0.37676(16) 0.83213(8) 0.0138(3) Uani 1 1 d . . . . .
F2 F 0.93015(5) 0.45965(12) 0.61115(6) 0.0341(2) Uani 1 1 d . . . . .
C2 C 0.85053(8) 0.38930(15) 0.59412(8) 0.0179(2) Uani 1 1 d . . . . .
F3 F 0.80539(5) 0.47122(11) 0.52358(5) 0.0299(2) Uani 1 1 d . . . . .
C1_1 C 0.89014(7) 0.24651(14) 0.90561(7) 0.0147(2) Uani 1 1 d . . . . .
N1_1 N 0.92572(7) 0.15090(13) 0.95659(6) 0.0184(2) Uani 1 1 d . . . . .
C1_2 C 0.88099(7) 0.56761(15) 0.85016(7) 0.0155(2) Uani 1 1 d . . . . .
N1_2 N 0.91263(7) 0.70097(13) 0.85960(7) 0.0200(2) Uani 1 1 d . . . . .
C1_3 C 0.73782(7) 0.38167(14) 0.84441(7) 0.0145(2) Uani 1 1 d . . . . .
N1_3 N 0.66521(6) 0.37851(13) 0.85143(7) 0.0189(2) Uani 1 1 d . . . . .
O1_5 O 0.500000 0.59453(14) 0.750000 0.0145(2) Uani 1 2 d DS T P . .
H1_5 H 0.5484(8) 0.6730(19) 0.7548(14) 0.048(5) Uiso 1 1 d 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
Na1 O1_5 2.4080(7) . ?
Na1 N1_3 2.4124(11) . ?
Na1 N1_2 2.4173(11) 3_445 ?
Na1 N1_1 2.4831(10) 7_657 ?
Na1 N1_1 2.6130(11) 3_455 ?
Na1 F1 2.9440(9) 4_656 ?
Na1 Na1 3.8090(8) 5_667 ?
Na1 Na1 4.0710(8) 2_656 ?
F1 C2 1.3386(14) . ?
C1 O1 1.4149(13) . ?
C1 C2 1.4973(16) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
O1 B1 1.4509(14) . ?
B1 C1_1 1.6087(16) . ?
B1 C1_3 1.6154(16) . ?
B1 C1_2 1.6188(17) . ?
F2 C2 1.3311(15) . ?
C2 F3 1.3379(14) . ?
C1_1 N1_1 1.1449(15) . ?
C1_2 N1_2 1.1435(16) . ?
C1_3 N1_3 1.1458(16) . ?
O1_5 H1_5 0.9581(11) . ?

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
O1_5 Na1 N1_3 83.88(3) . . ?
O1_5 Na1 N1_2 105.27(3) . 3_445 ?
N1_3 Na1 N1_2 119.04(4) . 3_445 ?
O1_5 Na1 N1_1 159.49(4) . 7_657 ?
N1_3 Na1 N1_1 89.93(4) . 7_657 ?
N1_2 Na1 N1_1 94.84(4) 3_445 7_657 ?
O1_5 Na1 N1_1 90.03(3) . 3_455 ?
N1_3 Na1 N1_1 143.31(4) . 3_455 ?
N1_2 Na1 N1_1 97.49(4) 3_445 3_455 ?
N1_1 Na1 N1_1 83.30(4) 7_657 3_455 ?
O1_5 Na1 F1 76.38(3) . 4_656 ?
N1_3 Na1 F1 67.58(3) . 4_656 ?
N1_2 Na1 F1 173.18(4) 3_445 4_656 ?
N1_1 Na1 F1 83.17(3) 7_657 4_656 ?
N1_1 Na1 F1 75.81(3) 3_455 4_656 ?
O1_5 Na1 Na1 127.66(3) . 5_667 ?
N1_3 Na1 Na1 123.32(3) . 5_667 ?
N1_2 Na1 Na1 98.31(3) 3_445 5_667 ?
N1_1 Na1 Na1 42.95(2) 7_657 5_667 ?
N1_1 Na1 Na1 40.35(2) 3_455 5_667 ?
F1 Na1 Na1 75.78(2) 4_656 5_667 ?
O1_5 Na1 Na1 32.29(2) . 2_656 ?
N1_3 Na1 Na1 76.79(3) . 2_656 ?
N1_2 Na1 Na1 81.33(3) 3_445 2_656 ?
N1_1 Na1 Na1 161.90(3) 7_657 2_656 ?
N1_1 Na1 Na1 114.69(3) 3_455 2_656 ?
F1 Na1 Na1 102.543(18) 4_656 2_656 ?
Na1 Na1 Na1 154.984(19) 5_667 2_656 ?
C2 F1 Na1 141.59(7) . 4_646 ?
O1 C1 C2 109.33(9) . . ?
O1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
O1 C1 H1AB 109.8 . . ?
C2 C1 H1AB 109.8 . . ?
H1A C1 H1AB 108.3 . . ?
C1 O1 B1 115.39(9) . . ?
O1 B1 C1_1 107.59(9) . . ?
O1 B1 C1_3 112.14(9) . . ?
C1_1 B1 C1_3 107.58(9) . . ?
O1 B1 C1_2 111.52(9) . . ?
C1_1 B1 C1_2 109.01(9) . . ?
C1_3 B1 C1_2 108.89(9) . . ?
F2 C2 F3 107.47(10) . . ?
F2 C2 F1 106.28(10) . . ?
F3 C2 F1 107.68(10) . . ?
F2 C2 C1 112.37(10) . . ?
F3 C2 C1 109.85(10) . . ?
F1 C2 C1 112.91(10) . . ?
N1_1 C1_1 B1 178.49(12) . . ?
C1_1 N1_1 Na1 149.39(9) . 7_657 ?
C1_1 N1_1 Na1 112.71(8) . 3_545 ?
Na1 N1_1 Na1 96.70(4) 7_657 3_545 ?
N1_2 C1_2 B1 176.59(12) . . ?
C1_2 N1_2 Na1 162.07(9) . 3 ?
N1_3 C1_3 B1 177.13(12) . . ?
C1_3 N1_3 Na1 167.27(9) . . ?
Na1 O1_5 Na1 115.41(5) . 2_656 ?
Na1 O1_5 H1_5 106.7(12) . . ?
Na1 O1_5 H1_5 113.1(13) 2_656 . ?

_refine_diff_density_max         0.346
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_LuZa071_a
_database_code_depnum_ccdc_archive 'CCDC 2035890'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2020-10-07 deposited with the CCDC.	2020-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C5 H5 B N3 Na O'
_chemical_formula_sum            'C5 H5 B N3 Na O'
_chemical_formula_weight         156.92

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'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3884(2)
_cell_length_b                   7.7824(2)
_cell_length_c                   8.09230(10)
_cell_angle_alpha                82.094(2)
_cell_angle_beta                 71.472(2)
_cell_angle_gamma                63.968(2)
_cell_volume                     396.426(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6085
_cell_measurement_theta_min      5.7820
_cell_measurement_theta_max      77.2560

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.139
_exptl_absorpt_coefficient_mu    1.240
_shelx_estimated_absorpt_T_min   0.671
_shelx_estimated_absorpt_T_max   0.846
_exptl_absorpt_correction_T_min  0.488
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.63a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.685
_oxdiff_exptl_absorpt_empirical_full_max 1.580
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            8262
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         5.766
_diffrn_reflns_theta_max         77.333
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1658
_reflns_number_gt                1584
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+0.1253P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1658
_refine_ls_number_parameters     101
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0764
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.99774(6) 0.78461(6) 0.63076(5) 0.01494(13) Uani 1 1 d . . . . .
B1 B 0.65273(18) 0.61725(16) 0.25306(14) 0.0142(2) Uani 1 1 d . . . . .
O1 O 0.69904(11) 0.41810(10) 0.27555(9) 0.01456(18) Uani 1 1 d . . . . .
N1 N 0.80578(14) 0.71911(13) -0.08633(12) 0.0199(2) Uani 1 1 d . . . . .
C1 C 0.74345(16) 0.67659(15) 0.05386(13) 0.0155(2) Uani 1 1 d . . . . .
N2 N 0.22777(14) 0.86401(13) 0.35006(12) 0.0187(2) Uani 1 1 d . . . . .
C2 C 0.40213(16) 0.75884(14) 0.30934(13) 0.0147(2) Uani 1 1 d . . . . .
C3 C 0.75515(16) 0.67220(14) 0.37396(13) 0.0162(2) Uani 1 1 d . . . . .
N3 N 0.82880(15) 0.70875(13) 0.46141(12) 0.0219(2) Uani 1 1 d . . . . .
C4 C 0.62591(19) 0.34214(16) 0.17142(15) 0.0209(2) Uani 1 1 d . . . . .
H4A H 0.680913 0.368275 0.046732 0.025 Uiso 1 1 calc R U . . .
H4AB H 0.470279 0.404789 0.203842 0.025 Uiso 1 1 calc R U . . .
C5 C 0.6995(2) 0.12979(16) 0.20001(16) 0.0253(3) Uani 1 1 d . . . . .
H5A H 0.648037 0.078531 0.129736 0.038 Uiso 1 1 calc R U . . .
H5B H 0.644794 0.104568 0.323561 0.038 Uiso 1 1 calc R U . . .
H5C H 0.853678 0.068037 0.165349 0.038 Uiso 1 1 calc R U . . .


_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 O1 2.3939(8) 2_766 ?
Na1 N3 2.3961(10) . ?
Na1 N1 2.4005(10) 1_556 ?
Na1 N2 2.4962(10) 2_676 ?
Na1 N2 2.5520(10) 1_655 ?
Na1 Na1 3.7177(8) 2_776 ?
B1 O1 1.4314(13) . ?
B1 C3 1.6069(15) . ?
B1 C1 1.6252(15) . ?
B1 C2 1.6313(15) . ?
O1 C4 1.4346(12) . ?
N1 C1 1.1433(14) . ?
N2 C2 1.1476(14) . ?
C3 N3 1.1462(14) . ?
C4 C5 1.5054(15) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?

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
O1 Na1 N3 129.66(3) 2_766 . ?
O1 Na1 N1 84.19(3) 2_766 1_556 ?
N3 Na1 N1 97.99(4) . 1_556 ?
O1 Na1 N2 133.67(3) 2_766 2_676 ?
N3 Na1 N2 96.51(3) . 2_676 ?
N1 Na1 N2 94.18(3) 1_556 2_676 ?
O1 Na1 N2 91.02(3) 2_766 1_655 ?
N3 Na1 N2 89.28(3) . 1_655 ?
N1 Na1 N2 172.72(4) 1_556 1_655 ?
N2 Na1 N2 85.15(3) 2_676 1_655 ?
O1 Na1 Na1 118.41(2) 2_766 2_776 ?
N3 Na1 Na1 93.87(3) . 2_776 ?
N1 Na1 Na1 136.87(3) 1_556 2_776 ?
N2 Na1 Na1 43.16(2) 2_676 2_776 ?
N2 Na1 Na1 41.99(2) 1_655 2_776 ?
O1 B1 C3 108.35(8) . . ?
O1 B1 C1 114.04(8) . . ?
C3 B1 C1 107.96(8) . . ?
O1 B1 C2 114.29(8) . . ?
C3 B1 C2 106.79(8) . . ?
C1 B1 C2 105.03(8) . . ?
B1 O1 C4 115.96(8) . . ?
B1 O1 Na1 117.83(6) . 2_766 ?
C4 O1 Na1 120.30(6) . 2_766 ?
C1 N1 Na1 169.44(8) . 1_554 ?
N1 C1 B1 179.50(11) . . ?
C2 N2 Na1 140.00(8) . 2_676 ?
C2 N2 Na1 116.16(7) . 1_455 ?
Na1 N2 Na1 94.85(3) 2_676 1_455 ?
N2 C2 B1 177.31(11) . . ?
N3 C3 B1 178.96(10) . . ?
C3 N3 Na1 176.96(9) . . ?
O1 C4 C5 109.65(9) . . ?
O1 C4 H4A 109.7 . . ?
C5 C4 H4A 109.7 . . ?
O1 C4 H4AB 109.7 . . ?
C5 C4 H4AB 109.7 . . ?
H4A C4 H4AB 108.2 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

_refine_diff_density_max         0.321
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_LuZa072_a
_database_code_depnum_ccdc_archive 'CCDC 2035891'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2020-11-16 deposited with the CCDC.	2020-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H5 B Li N3 O2'
_chemical_formula_sum            'C4 H5 B Li N3 O2'
_chemical_formula_weight         144.86

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'
Li Li 0.0008 0.0003 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   5.94440(10)
_cell_length_b                   17.4508(2)
_cell_length_c                   7.46130(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.6370(10)
_cell_angle_gamma                90
_cell_volume                     768.807(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5873
_cell_measurement_theta_min      7.8440
_cell_measurement_theta_max      77.1250

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_F_000             296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.800
_shelx_estimated_absorpt_T_min   0.767
_shelx_estimated_absorpt_T_max   0.863
_exptl_absorpt_correction_T_min  0.375
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.63a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.799
_oxdiff_exptl_absorpt_empirical_full_max 1.418
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            6190
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         5.069
_diffrn_reflns_theta_max         77.310
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.793
_diffrn_reflns_point_group_measured_fraction_full 0.808
_reflns_number_total             1302
_reflns_number_gt                1299
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.586
_reflns_Friedel_fraction_max     0.590
_reflns_Friedel_fraction_full    0.614

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0406P)²+0.1464P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0087(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 476 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1302
_refine_ls_number_parameters     110
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0610
_refine_ls_wR_factor_gt          0.0610
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.49018(16) 0.31523(5) 0.43470(14) 0.0146(3) Uani 1 1 d . . . . .
N1 N 0.8914(2) 0.40873(7) 0.20955(18) 0.0183(3) Uani 1 1 d . . . . .
C1 C 0.7684(2) 0.40147(8) 0.31556(19) 0.0142(3) Uani 1 1 d . . . . .
B1 B 0.6056(3) 0.38774(9) 0.4701(2) 0.0133(3) Uani 1 1 d . . . . .
O2 O 0.28654(18) 0.69087(6) 0.56227(17) 0.0183(3) Uani 1 1 d . . . . .
H1 H 0.348(5) 0.6982(13) 0.677(4) 0.045(8) Uiso 1 1 d . . . . .
H2 H 0.211(5) 0.7344(17) 0.522(5) 0.062(9) Uiso 1 1 d . . . . .
N2 N 0.8890(2) 0.38391(7) 0.79091(19) 0.0183(3) Uani 1 1 d . . . . .
C2 C 0.7677(2) 0.38693(8) 0.6599(2) 0.0148(3) Uani 1 1 d . . . . .
C3 C 0.4357(2) 0.45964(8) 0.47748(19) 0.0153(3) Uani 1 1 d . . . . .
N3 N 0.3140(2) 0.50964(7) 0.48873(19) 0.0191(3) Uani 1 1 d . . . . .
C4 C 0.3179(3) 0.29776(9) 0.5491(2) 0.0204(3) Uani 1 1 d . . . . .
H4A H 0.196083 0.335751 0.529737 0.031 Uiso 1 1 calc R U . . .
H4B H 0.383896 0.299056 0.675669 0.031 Uiso 1 1 calc R U . . .
H4C H 0.256378 0.246587 0.519839 0.031 Uiso 1 1 calc R U . . .
Li0B Li 0.1067(4) 0.59897(13) 0.5167(4) 0.0156(5) Uani 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
O1 C4 1.4398(18) . ?
O1 B1 1.4490(18) . ?
N1 C1 1.144(2) . ?
N1 Li0B 2.038(3) 2_664 ?
C1 B1 1.607(2) . ?
B1 C3 1.615(2) . ?
B1 C2 1.619(2) . ?
O2 Li0B 1.936(3) . ?
O2 H1 0.90(3) . ?
O2 H2 0.92(3) . ?
N2 C2 1.146(2) . ?
N2 Li0B 2.024(3) 2_665 ?
C3 N3 1.143(2) . ?
N3 Li0B 2.013(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?

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
C4 O1 B1 115.53(12) . . ?
C1 N1 Li0B 169.81(14) . 2_664 ?
N1 C1 B1 176.74(14) . . ?
O1 B1 C1 108.13(12) . . ?
O1 B1 C3 113.58(12) . . ?
C1 B1 C3 109.85(12) . . ?
O1 B1 C2 111.92(12) . . ?
C1 B1 C2 106.37(11) . . ?
C3 B1 C2 106.76(11) . . ?
Li0B O2 H1 116.0(16) . . ?
Li0B O2 H2 112.8(19) . . ?
H1 O2 H2 109(3) . . ?
C2 N2 Li0B 168.81(14) . 2_665 ?
N2 C2 B1 176.78(14) . . ?
N3 C3 B1 177.53(15) . . ?
C3 N3 Li0B 177.93(16) . . ?
O1 C4 H4A 109.5 . . ?
O1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 Li0B N3 109.11(13) . . ?
O2 Li0B N2 108.12(13) . 2_464 ?
N3 Li0B N2 111.61(14) . 2_464 ?
O2 Li0B N1 108.04(13) . 2_465 ?
N3 Li0B N1 117.66(13) . 2_465 ?
N2 Li0B N1 101.78(11) 2_464 2_465 ?

_refine_diff_density_max         0.205
_refine_diff_density_min         -0.117
_refine_diff_density_rms         0.031

####################################################################### 
# 
# 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_LuZa070_a
_database_code_depnum_ccdc_archive 'CCDC 2035889'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2020-11-16 deposited with the CCDC.	2020-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H3 B K N3 O'
_chemical_formula_sum            'C4 H3 B K N3 O'
_chemical_formula_weight         159.00

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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.8805(2)
_cell_length_b                   7.50520(10)
_cell_length_c                   15.3649(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.1680(10)
_cell_angle_gamma                90
_cell_volume                     1594.15(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5946
_cell_measurement_theta_min      6.4270
_cell_measurement_theta_max      77.0130

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_F_000             640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    5.333
_shelx_estimated_absorpt_T_min   0.198
_shelx_estimated_absorpt_T_max   0.522
_exptl_absorpt_correction_T_min  0.418
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.63a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.737
_oxdiff_exptl_absorpt_empirical_full_max 1.669
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            8580
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         5.783
_diffrn_reflns_theta_max         77.246
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1670
_reflns_number_gt                1640
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0419P)²+1.0863P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00105(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1670
_refine_ls_number_parameters     95
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0687
_refine_ls_wR_factor_gt          0.0686
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.500000 0.18196(4) 0.250000 0.01624(13) Uani 1 2 d S T P . .
O1 O 0.62751(6) 0.46263(11) 0.24723(5) 0.0202(2) Uani 1 1 d . . . . .
N1 N 0.58194(9) 0.31913(15) 0.44934(8) 0.0282(3) Uani 1 1 d . . . . .
C1 C 0.61448(9) 0.41662(16) 0.40298(8) 0.0198(3) Uani 1 1 d . . . . .
K2 K 0.500000 0.000000 0.500000 0.01801(13) Uani 1 2 d S . P . .
N2 N 0.85391(8) 0.57370(16) 0.36588(7) 0.0244(2) Uani 1 1 d . . . . .
C2 C 0.77197(9) 0.56041(16) 0.35141(8) 0.0186(3) Uani 1 1 d . . . . .
N3 N 0.58260(8) 0.88264(15) 0.34703(7) 0.0238(2) Uani 1 1 d . . . . .
C3 C 0.61264(8) 0.74195(17) 0.34047(7) 0.0183(3) Uani 1 1 d . . . . .
C4 C 0.65421(10) 0.55414(18) 0.17159(8) 0.0238(3) Uani 1 1 d . . . . .
H4A H 0.630563 0.487661 0.119058 0.036 Uiso 1 1 calc R U . . .
H4B H 0.724824 0.563993 0.174327 0.036 Uiso 1 1 calc R U . . .
H4C H 0.625587 0.673595 0.169442 0.036 Uiso 1 1 calc R U . . .
B00B B 0.65566(9) 0.54284(18) 0.32988(9) 0.0172(3) Uani 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
K1 O1 2.7541(9) 2_655 ?
K1 O1 2.7541(9) . ?
K1 N3 2.8768(11) 2_645 ?
K1 N3 2.8768(11) 1_545 ?
K1 N2 2.9314(11) 3_445 ?
K1 N2 2.9314(11) 4_645 ?
K1 C1 3.2370(12) 2_655 ?
K1 C1 3.2371(12) . ?
K1 N1 3.3327(12) 2_655 ?
K1 N1 3.3327(12) . ?
K1 K2 4.07677(12) 2_655 ?
K1 K2 4.07677(12) . ?
O1 C4 1.4274(14) . ?
O1 B00B 1.4277(16) . ?
N1 C1 1.1422(17) . ?
N1 K2 2.7921(11) . ?
C1 B00B 1.6128(17) . ?
K2 N2 2.8128(11) 7_656 ?
K2 N2 2.8128(11) 3_445 ?
K2 N3 2.8461(10) 5_666 ?
K2 N3 2.8461(11) 1_545 ?
N2 C2 1.1434(17) . ?
C2 B00B 1.6238(17) . ?
N3 C3 1.1431(17) . ?
C3 B00B 1.6228(18) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?

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
O1 K1 O1 80.22(4) 2_655 . ?
O1 K1 N3 112.24(3) 2_655 2_645 ?
O1 K1 N3 144.68(3) . 2_645 ?
O1 K1 N3 144.68(3) 2_655 1_545 ?
O1 K1 N3 112.24(3) . 1_545 ?
N3 K1 N3 77.32(5) 2_645 1_545 ?
O1 K1 N2 73.85(3) 2_655 3_445 ?
O1 K1 N2 134.59(3) . 3_445 ?
N3 K1 N2 80.39(3) 2_645 3_445 ?
N3 K1 N2 74.57(3) 1_545 3_445 ?
O1 K1 N2 134.59(3) 2_655 4_645 ?
O1 K1 N2 73.85(3) . 4_645 ?
N3 K1 N2 74.57(3) 2_645 4_645 ?
N3 K1 N2 80.39(3) 1_545 4_645 ?
N2 K1 N2 147.82(5) 3_445 4_645 ?
O1 K1 C1 47.23(3) 2_655 2_655 ?
O1 K1 C1 81.19(3) . 2_655 ?
N3 K1 C1 84.37(3) 2_645 2_655 ?
N3 K1 C1 161.41(3) 1_545 2_655 ?
N2 K1 C1 105.70(3) 3_445 2_655 ?
N2 K1 C1 91.77(3) 4_645 2_655 ?
O1 K1 C1 81.19(3) 2_655 . ?
O1 K1 C1 47.23(3) . . ?
N3 K1 C1 161.41(3) 2_645 . ?
N3 K1 C1 84.37(3) 1_545 . ?
N2 K1 C1 91.77(3) 3_445 . ?
N2 K1 C1 105.70(3) 4_645 . ?
C1 K1 C1 114.08(5) 2_655 . ?
O1 K1 N1 67.13(3) 2_655 2_655 ?
O1 K1 N1 85.19(3) . 2_655 ?
N3 K1 N1 71.21(3) 2_645 2_655 ?
N3 K1 N1 143.57(3) 1_545 2_655 ?
N2 K1 N1 116.51(3) 3_445 2_655 ?
N2 K1 N1 74.03(3) 4_645 2_655 ?
C1 K1 N1 19.96(3) 2_655 2_655 ?
C1 K1 N1 127.15(3) . 2_655 ?
O1 K1 N1 85.19(3) 2_655 . ?
O1 K1 N1 67.13(3) . . ?
N3 K1 N1 143.57(3) 2_645 . ?
N3 K1 N1 71.21(3) 1_545 . ?
N2 K1 N1 74.03(3) 3_445 . ?
N2 K1 N1 116.51(3) 4_645 . ?
C1 K1 N1 127.14(3) 2_655 . ?
C1 K1 N1 19.96(3) . . ?
N1 K1 N1 144.01(4) 2_655 . ?
O1 K1 K2 108.984(18) 2_655 2_655 ?
O1 K1 K2 100.785(17) . 2_655 ?
N3 K1 K2 44.27(2) 2_645 2_655 ?
N3 K1 K2 101.12(2) 1_545 2_655 ?
N2 K1 K2 122.56(2) 3_445 2_655 ?
N2 K1 K2 43.63(2) 4_645 2_655 ?
C1 K1 K2 62.60(2) 2_655 2_655 ?
C1 K1 K2 145.56(2) . 2_655 ?
N1 K1 K2 42.821(19) 2_655 2_655 ?
N1 K1 K2 160.13(2) . 2_655 ?
O1 K1 K2 100.784(17) 2_655 . ?
O1 K1 K2 108.984(18) . . ?
N3 K1 K2 101.12(2) 2_645 . ?
N3 K1 K2 44.27(2) 1_545 . ?
N2 K1 K2 43.63(2) 3_445 . ?
N2 K1 K2 122.56(2) 4_645 . ?
C1 K1 K2 145.56(2) 2_655 . ?
C1 K1 K2 62.60(2) . . ?
N1 K1 K2 160.12(2) 2_655 . ?
N1 K1 K2 42.821(19) . . ?
K2 K1 K2 140.856(9) 2_655 . ?
C4 O1 B00B 116.81(10) . . ?
C4 O1 K1 126.51(7) . . ?
B00B O1 K1 115.69(7) . . ?
C1 N1 K2 156.52(10) . . ?
C1 N1 K1 75.29(8) . . ?
K2 N1 K1 82.95(3) . . ?
N1 C1 B00B 174.48(13) . . ?
N1 C1 K1 84.75(9) . . ?
B00B C1 K1 89.74(7) . . ?
N1 K2 N1 180.0 . 5_656 ?
N1 K2 N2 95.05(3) . 7_656 ?
N1 K2 N2 84.95(3) 5_656 7_656 ?
N1 K2 N2 84.95(3) . 3_445 ?
N1 K2 N2 95.05(3) 5_656 3_445 ?
N2 K2 N2 180.0 7_656 3_445 ?
N1 K2 N3 99.75(3) . 5_666 ?
N1 K2 N3 80.25(3) 5_656 5_666 ?
N2 K2 N3 76.90(3) 7_656 5_666 ?
N2 K2 N3 103.10(3) 3_445 5_666 ?
N1 K2 N3 80.25(3) . 1_545 ?
N1 K2 N3 99.75(3) 5_656 1_545 ?
N2 K2 N3 103.10(3) 7_656 1_545 ?
N2 K2 N3 76.90(3) 3_445 1_545 ?
N3 K2 N3 180.00(2) 5_666 1_545 ?
N1 K2 K1 125.77(2) . 5_656 ?
N1 K2 K1 54.23(2) 5_656 5_656 ?
N2 K2 K1 45.98(2) 7_656 5_656 ?
N2 K2 K1 134.02(2) 3_445 5_656 ?
N3 K2 K1 44.88(2) 5_666 5_656 ?
N3 K2 K1 135.12(2) 1_545 5_656 ?
N1 K2 K1 54.23(2) . . ?
N1 K2 K1 125.78(2) 5_656 . ?
N2 K2 K1 134.02(2) 7_656 . ?
N2 K2 K1 45.98(2) 3_445 . ?
N3 K2 K1 135.12(2) 5_666 . ?
N3 K2 K1 44.88(2) 1_545 . ?
K1 K2 K1 180.0 5_656 . ?
C2 N2 K2 139.83(9) . 3 ?
C2 N2 K1 129.53(9) . 3 ?
K2 N2 K1 90.40(3) 3 3 ?
N2 C2 B00B 179.36(13) . . ?
C3 N3 K2 122.41(9) . 1_565 ?
C3 N3 K1 143.82(9) . 1_565 ?
K2 N3 K1 90.85(3) 1_565 1_565 ?
N3 C3 B00B 179.25(12) . . ?
O1 C4 H4A 109.5 . . ?
O1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O1 B00B C1 106.62(10) . . ?
O1 B00B C3 113.81(10) . . ?
C1 B00B C3 108.32(9) . . ?
O1 B00B C2 113.76(10) . . ?
C1 B00B C2 108.30(10) . . ?
C3 B00B C2 105.83(9) . . ?

_refine_diff_density_max         0.243
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.051

