# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_compound_1b
_database_code_depnum_ccdc_archive 'CCDC 2202537'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-08-20 deposited with the CCDC.	2023-01-27 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         'C24 H44 N4 Ni'
_chemical_formula_sum            'C24 H44 N4 Ni'
_chemical_formula_weight         447.34

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.5164(2)
_cell_length_b                   9.42990(10)
_cell_length_c                   17.7244(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.412(2)
_cell_angle_gamma                90
_cell_volume                     2460.64(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    99.9(3)
_cell_measurement_reflns_used    13961
_cell_measurement_theta_min      5.2000
_cell_measurement_theta_max      77.3060

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.059
_exptl_absorpt_coefficient_mu    1.242
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      99.9(3)
_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_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26885
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.002
_diffrn_reflns_theta_max         74.500
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5027
_reflns_number_gt                4433
_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_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0359P)²+1.2675P] 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         5027
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0824
_refine_ls_wR_factor_gt          0.0794
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
Ni1 Ni 0.76363(2) 0.33068(2) 0.32373(2) 0.01515(8) Uani 1 1 d . . . . .
N1 N 0.64823(8) 0.24010(12) 0.41766(7) 0.0183(2) Uani 1 1 d . . . . .
C1 C 0.65762(9) 0.32460(14) 0.35740(8) 0.0160(3) Uani 1 1 d . . . . .
N2 N 0.57916(8) 0.40311(12) 0.33624(7) 0.0169(2) Uani 1 1 d . . . . .
C2 C 0.56755(10) 0.26831(16) 0.43412(9) 0.0217(3) Uani 1 1 d . . . . .
N3 N 0.84794(7) 0.61282(12) 0.32433(7) 0.0156(2) Uani 1 1 d . . . . .
C3 C 0.52463(9) 0.37118(16) 0.38349(9) 0.0209(3) Uani 1 1 d . . . . .
C4 C 0.71446(10) 0.12625(16) 0.45098(9) 0.0232(3) Uani 1 1 d . . . . .
H4 H 0.766745 0.144285 0.432584 0.028 Uiso 1 1 calc R U . . .
N4 N 0.84858(8) 0.55833(12) 0.44213(7) 0.0161(2) Uani 1 1 d . . . . .
C5 C 0.75045(13) 0.12567(19) 0.54185(10) 0.0332(4) Uani 1 1 d . . . . .
H5A H 0.706169 0.083289 0.562354 0.050 Uiso 1 1 calc R U . . .
H5B H 0.761962 0.221306 0.560943 0.050 Uiso 1 1 calc R U . . .
H5C H 0.805818 0.072039 0.559309 0.050 Uiso 1 1 calc R U . . .
C6 C 0.67634(12) -0.01824(17) 0.41761(11) 0.0302(3) Uani 1 1 d . . . . .
H6A H 0.655998 -0.014513 0.360564 0.045 Uiso 1 1 calc R U . . .
H6B H 0.626195 -0.042038 0.435964 0.045 Uiso 1 1 calc R U . . .
H6C H 0.722895 -0.088945 0.435339 0.045 Uiso 1 1 calc R U . . .
C7 C 0.53982(13) 0.19860(18) 0.49880(11) 0.0335(4) Uani 1 1 d . . . . .
H7A H 0.478443 0.224642 0.493787 0.050 Uiso 1 1 calc R U . . .
H7B H 0.579454 0.228974 0.549613 0.050 Uiso 1 1 calc R U . . .
H7C H 0.543772 0.097500 0.494449 0.050 Uiso 1 1 calc R U . . .
C8 C 0.43735(10) 0.44589(18) 0.37588(11) 0.0295(3) Uani 1 1 d . . . . .
H8A H 0.448083 0.546153 0.381754 0.044 Uiso 1 1 calc R U . . .
H8B H 0.413425 0.412841 0.416485 0.044 Uiso 1 1 calc R U . . .
H8C H 0.394479 0.426657 0.324521 0.044 Uiso 1 1 calc R U . . .
C9 C 0.55599(10) 0.51525(16) 0.27540(9) 0.0211(3) Uani 1 1 d . . . . .
H9 H 0.489971 0.528094 0.258993 0.025 Uiso 1 1 calc R U . . .
C10 C 0.59919(11) 0.65600(15) 0.31028(9) 0.0242(3) Uani 1 1 d . . . . .
H10A H 0.580648 0.728818 0.270580 0.036 Uiso 1 1 calc R U . . .
H10B H 0.664134 0.647068 0.327168 0.036 Uiso 1 1 calc R U . . .
H10C H 0.579950 0.680601 0.355030 0.036 Uiso 1 1 calc R U . . .
C11 C 0.58012(10) 0.47131(17) 0.20206(9) 0.0246(3) Uani 1 1 d . . . . .
H11A H 0.548748 0.385197 0.180899 0.037 Uiso 1 1 calc R U . . .
H11B H 0.644453 0.456142 0.216244 0.037 Uiso 1 1 calc R U . . .
H11C H 0.562399 0.544813 0.162698 0.037 Uiso 1 1 calc R U . . .
C12 C 0.82408(9) 0.50531(14) 0.36619(8) 0.0149(3) Uani 1 1 d . . . . .
C13 C 0.88515(9) 0.72868(15) 0.37261(9) 0.0197(3) Uani 1 1 d . . . . .
C14 C 0.88501(10) 0.69482(15) 0.44676(9) 0.0201(3) Uani 1 1 d . . . . .
C15 C 0.83436(9) 0.59759(15) 0.23876(8) 0.0181(3) Uani 1 1 d . . . . .
H15 H 0.803966 0.506212 0.222858 0.022 Uiso 1 1 calc R U . . .
C16 C 0.77110(11) 0.70992(17) 0.18902(9) 0.0271(3) Uani 1 1 d . . . . .
H16A H 0.753197 0.683275 0.133957 0.041 Uiso 1 1 calc R U . . .
H16B H 0.802015 0.799504 0.195982 0.041 Uiso 1 1 calc R U . . .
H16C H 0.718175 0.717842 0.205751 0.041 Uiso 1 1 calc R U . . .
C17 C 0.92459(10) 0.58825(19) 0.22205(9) 0.0279(3) Uani 1 1 d . . . . .
H17A H 0.913810 0.563446 0.167311 0.042 Uiso 1 1 calc R U . . .
H17B H 0.961980 0.517110 0.255559 0.042 Uiso 1 1 calc R U . . .
H17C H 0.954884 0.678293 0.232755 0.042 Uiso 1 1 calc R U . . .
C18 C 0.92431(11) 0.85767(16) 0.34670(10) 0.0281(3) Uani 1 1 d . . . . .
H18A H 0.976573 0.831321 0.331944 0.042 Uiso 1 1 calc R U . . .
H18B H 0.941890 0.924685 0.389627 0.042 Uiso 1 1 calc R U . . .
H18C H 0.879621 0.899802 0.301893 0.042 Uiso 1 1 calc R U . . .
C19 C 0.92152(12) 0.78007(18) 0.52120(10) 0.0301(3) Uani 1 1 d . . . . .
H19A H 0.930683 0.876278 0.507739 0.045 Uiso 1 1 calc R U . . .
H19B H 0.978334 0.740528 0.553167 0.045 Uiso 1 1 calc R U . . .
H19C H 0.878997 0.778139 0.550488 0.045 Uiso 1 1 calc R U . . .
C20 C 0.82863(9) 0.47864(15) 0.50614(8) 0.0177(3) Uani 1 1 d . . . . .
H20 H 0.813637 0.381690 0.486453 0.021 Uiso 1 1 calc R U . . .
C21 C 0.90977(10) 0.46753(19) 0.58163(9) 0.0268(3) Uani 1 1 d . . . . .
H21A H 0.962964 0.442482 0.567989 0.040 Uiso 1 1 calc R U . . .
H21B H 0.898120 0.395986 0.615710 0.040 Uiso 1 1 calc R U . . .
H21C H 0.919333 0.557106 0.608751 0.040 Uiso 1 1 calc R U . . .
C22 C 0.74446(10) 0.53771(17) 0.52226(9) 0.0223(3) Uani 1 1 d . . . . .
H22A H 0.692752 0.527960 0.475368 0.033 Uiso 1 1 calc R U . . .
H22B H 0.753781 0.636133 0.536301 0.033 Uiso 1 1 calc R U . . .
H22C H 0.733945 0.486150 0.565228 0.033 Uiso 1 1 calc R U . . .
C23 C 0.75757(11) 0.16000(16) 0.25917(10) 0.0247(3) Uani 1 1 d . . . . .
H23A H 0.759598 0.069550 0.285741 0.030 Uiso 1 1 calc R U . . .
H23B H 0.715539 0.162063 0.205415 0.030 Uiso 1 1 calc R U . . .
C24 C 0.84202(10) 0.23203(16) 0.27253(9) 0.0224(3) Uani 1 1 d . . . . .
H24A H 0.851685 0.278396 0.227012 0.027 Uiso 1 1 calc R U . . .
H24B H 0.895759 0.185850 0.307366 0.027 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
Ni1 C1 1.9197(14) . ?
Ni1 C12 1.9267(14) . ?
Ni1 C23 1.9598(15) . ?
Ni1 C24 1.9662(14) . ?
N1 C1 1.3767(18) . ?
N1 C2 1.3979(18) . ?
N1 C4 1.4744(19) . ?
C1 N2 1.3720(18) . ?
N2 C3 1.3985(18) . ?
N2 C9 1.4716(19) . ?
C2 C3 1.346(2) . ?
C2 C7 1.498(2) . ?
N3 C12 1.3744(17) . ?
N3 C13 1.3954(18) . ?
N3 C15 1.4709(17) . ?
C3 C8 1.494(2) . ?
C4 C6 1.528(2) . ?
C4 C5 1.529(2) . ?
C4 H4 0.9800 . ?
N4 C12 1.3722(17) . ?
N4 C14 1.3977(18) . ?
N4 C20 1.4728(17) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C11 1.520(2) . ?
C9 C10 1.527(2) . ?
C9 H9 0.9800 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 C14 1.353(2) . ?
C13 C18 1.495(2) . ?
C14 C19 1.495(2) . ?
C15 C16 1.522(2) . ?
C15 C17 1.5224(19) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.524(2) . ?
C20 C22 1.5276(19) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.428(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?

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
C1 Ni1 C12 105.27(5) . . ?
C1 Ni1 C23 105.61(6) . . ?
C12 Ni1 C23 149.06(6) . . ?
C1 Ni1 C24 147.68(6) . . ?
C12 Ni1 C24 106.79(6) . . ?
C23 Ni1 C24 42.65(6) . . ?
C1 N1 C2 111.90(12) . . ?
C1 N1 C4 120.07(12) . . ?
C2 N1 C4 127.73(12) . . ?
N2 C1 N1 102.84(11) . . ?
N2 C1 Ni1 132.25(10) . . ?
N1 C1 Ni1 124.72(10) . . ?
C1 N2 C3 111.87(12) . . ?
C1 N2 C9 125.34(11) . . ?
C3 N2 C9 122.66(12) . . ?
C3 C2 N1 106.57(12) . . ?
C3 C2 C7 128.70(14) . . ?
N1 C2 C7 124.68(14) . . ?
C12 N3 C13 112.11(11) . . ?
C12 N3 C15 120.62(11) . . ?
C13 N3 C15 127.27(11) . . ?
C2 C3 N2 106.79(12) . . ?
C2 C3 C8 130.03(14) . . ?
N2 C3 C8 123.16(14) . . ?
N1 C4 C6 111.01(12) . . ?
N1 C4 C5 113.64(13) . . ?
C6 C4 C5 111.87(13) . . ?
N1 C4 H4 106.6 . . ?
C6 C4 H4 106.6 . . ?
C5 C4 H4 106.6 . . ?
C12 N4 C14 112.01(11) . . ?
C12 N4 C20 120.60(11) . . ?
C14 N4 C20 127.17(12) . . ?
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 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C11 111.21(12) . . ?
N2 C9 C10 110.70(12) . . ?
C11 C9 C10 112.84(13) . . ?
N2 C9 H9 107.3 . . ?
C11 C9 H9 107.3 . . ?
C10 C9 H9 107.3 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 N3 102.85(11) . . ?
N4 C12 Ni1 130.13(10) . . ?
N3 C12 Ni1 126.91(10) . . ?
C14 C13 N3 106.48(12) . . ?
C14 C13 C18 128.01(14) . . ?
N3 C13 C18 125.32(13) . . ?
C13 C14 N4 106.56(12) . . ?
C13 C14 C19 127.86(14) . . ?
N4 C14 C19 125.48(13) . . ?
N3 C15 C16 112.68(12) . . ?
N3 C15 C17 111.42(11) . . ?
C16 C15 C17 113.09(12) . . ?
N3 C15 H15 106.4 . . ?
C16 C15 H15 106.4 . . ?
C17 C15 H15 106.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 C21 113.27(11) . . ?
N4 C20 C22 110.98(11) . . ?
C21 C20 C22 112.26(12) . . ?
N4 C20 H20 106.6 . . ?
C21 C20 H20 106.6 . . ?
C22 C20 H20 106.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 Ni1 68.91(8) . . ?
C24 C23 H23A 116.8 . . ?
Ni1 C23 H23A 116.8 . . ?
C24 C23 H23B 116.8 . . ?
Ni1 C23 H23B 116.8 . . ?
H23A C23 H23B 113.8 . . ?
C23 C24 Ni1 68.44(8) . . ?
C23 C24 H24A 116.8 . . ?
Ni1 C24 H24A 116.8 . . ?
C23 C24 H24B 116.8 . . ?
Ni1 C24 H24B 116.8 . . ?
H24A C24 H24B 113.8 . . ?

_refine_diff_density_max         0.301
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.047



####################################################################### 
# 
# 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_compound_1c
_database_code_depnum_ccdc_archive 'CCDC 2202538'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-08-20 deposited with the CCDC.	2023-01-27 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         'C30 H54 N4 Ni'
_chemical_formula_sum            'C30 H54 N4 Ni'
_chemical_formula_weight         529.48

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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                   15.7119(3)
_cell_length_b                   9.6716(2)
_cell_length_c                   19.5224(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.027(2)
_cell_angle_gamma                90
_cell_volume                     2959.28(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    9270
_cell_measurement_theta_min      4.5740
_cell_measurement_theta_max      77.0330

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.334
_exptl_crystal_size_min          0.284
_exptl_absorpt_coefficient_mu    1.106
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.195
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.49a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_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_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15596
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.541
_diffrn_reflns_theta_max         74.498
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3034
_reflns_number_gt                2861
_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_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (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)+(0.0526P)²+5.2190P] 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         3034
_refine_ls_number_parameters     202
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1132
_refine_ls_wR_factor_gt          0.1115
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.033
_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
Ni1 Ni 0.500000 0.50073(4) 0.250000 0.02978(16) Uani 1 2 d S T P . .
N1 N 0.55558(8) 0.64705(14) 0.37998(7) 0.0185(3) Uani 1 1 d . . . . .
N2 N 0.42200(8) 0.67728(14) 0.35267(7) 0.0182(3) Uani 1 1 d . . . . .
C5 C 0.49260(10) 0.61319(16) 0.33025(8) 0.0176(3) Uani 1 1 d . . . . .
C6 C 0.52447(10) 0.72912(17) 0.43157(8) 0.0195(3) Uani 1 1 d . . . . .
C7 C 0.44007(10) 0.74730(17) 0.41495(8) 0.0190(3) Uani 1 1 d . . . . .
C8 C 0.63906(10) 0.57848(17) 0.38241(8) 0.0203(3) Uani 1 1 d . . . . .
H8 H 0.639870 0.522596 0.340582 0.024 Uiso 1 1 calc R U . . .
C9 C 0.64896(12) 0.4785(2) 0.44259(10) 0.0295(4) Uani 1 1 d . . . . .
H9A H 0.698159 0.421258 0.437985 0.044 Uiso 1 1 calc R U . . .
H9B H 0.599020 0.421371 0.443035 0.044 Uiso 1 1 calc R U . . .
H9C H 0.655941 0.529669 0.484741 0.044 Uiso 1 1 calc R U . . .
C10 C 0.71309(11) 0.6796(2) 0.38113(10) 0.0311(4) Uani 1 1 d . . . . .
H10A H 0.763723 0.630779 0.370553 0.047 Uiso 1 1 calc R U . . .
H10B H 0.722282 0.722995 0.425258 0.047 Uiso 1 1 calc R U . . .
H10C H 0.699984 0.748870 0.346774 0.047 Uiso 1 1 calc R U . . .
C11 C 0.57794(12) 0.7932(2) 0.48943(9) 0.0299(4) Uani 1 1 d . . . . .
H11A H 0.542202 0.845909 0.517627 0.045 Uiso 1 1 calc R U . . .
H11B H 0.619654 0.852968 0.471314 0.045 Uiso 1 1 calc R U . . .
H11C H 0.606308 0.721850 0.516538 0.045 Uiso 1 1 calc R U . . .
C12 C 0.37727(11) 0.82771(19) 0.45282(9) 0.0250(4) Uani 1 1 d . . . . .
H12A H 0.402456 0.852313 0.497384 0.037 Uiso 1 1 calc R U . . .
H12B H 0.327363 0.772385 0.457843 0.037 Uiso 1 1 calc R U . . .
H12C H 0.361604 0.910143 0.427608 0.037 Uiso 1 1 calc R U . . .
C13 C 0.33782(10) 0.65543(19) 0.31645(8) 0.0235(4) Uani 1 1 d . . . . .
H13 H 0.348235 0.613205 0.272177 0.028 Uiso 1 1 calc R U . . .
C14 C 0.28955(12) 0.7893(2) 0.30033(9) 0.0302(4) Uani 1 1 d . . . . .
H14A H 0.242176 0.771191 0.267796 0.045 Uiso 1 1 calc R U . . .
H14B H 0.327065 0.855111 0.281272 0.045 Uiso 1 1 calc R U . . .
H14C H 0.268955 0.826073 0.341745 0.045 Uiso 1 1 calc R U . . .
C15 C 0.28522(13) 0.5518(3) 0.35434(11) 0.0426(5) Uani 1 1 d . . . . .
H15A H 0.233162 0.532245 0.327354 0.064 Uiso 1 1 calc R U . . .
H15B H 0.272150 0.589852 0.397778 0.064 Uiso 1 1 calc R U . . .
H15C H 0.317204 0.467869 0.361750 0.064 Uiso 1 1 calc R U . . .
C1_1 C 0.4661(2) 0.3151(3) 0.21315(15) 0.0167(6) Uani 0.5 1 d . U P A -1
H1_1 H 0.410163 0.313522 0.187600 0.020 Uiso 0.5 1 calc R U P A -1
C2_1 C 0.5345(2) 0.2394(3) 0.17827(17) 0.0210(6) Uani 0.5 1 d . U P A -1
H2A_1 H 0.585128 0.226900 0.208988 0.025 Uiso 0.5 1 calc R U P A -1
H2AB_1 H 0.549760 0.287989 0.137454 0.025 Uiso 0.5 1 calc R U P A -1
C3_1 C 0.4866(4) 0.0834(10) 0.1576(6) 0.0259(13) Uani 0.5 1 d . U P A -1
H3A_1 H 0.432407 0.100254 0.132010 0.031 Uiso 0.5 1 calc R U P A -1
H3AB_1 H 0.522408 0.031803 0.128254 0.031 Uiso 0.5 1 calc R U P A -1
C4_1 C 0.4728(14) 0.0056(18) 0.2143(9) 0.0244(15) Uani 0.5 1 d . U P A -1
H4A_1 H 0.464107 -0.088261 0.197758 0.029 Uiso 0.5 1 calc R U P A -1
H4AB_1 H 0.418363 0.036059 0.229435 0.029 Uiso 0.5 1 calc R U P A -1
C5_1 C 0.5334(14) -0.0057(18) 0.2800(8) 0.0220(14) Uani 0.5 1 d . U P A -1
H5A_1 H 0.589631 0.028613 0.271220 0.026 Uiso 0.5 1 calc R U P A -1
H5AB_1 H 0.538806 -0.101516 0.294403 0.026 Uiso 0.5 1 calc R U P A -1
C6_1 C 0.4914(5) 0.0902(10) 0.3423(5) 0.0237(12) Uani 0.5 1 d . U P A -1
H6A_1 H 0.429554 0.089655 0.336376 0.028 Uiso 0.5 1 calc R U P A -1
H6AB_1 H 0.508577 0.053014 0.387304 0.028 Uiso 0.5 1 calc R U P A -1
C7_1 C 0.5266(2) 0.2420(3) 0.33504(16) 0.0217(6) Uani 0.5 1 d . U P A -1
H7A_1 H 0.531465 0.288112 0.379257 0.026 Uiso 0.5 1 calc R U P A -1
H7AB_1 H 0.582233 0.240846 0.316393 0.026 Uiso 0.5 1 calc R U P A -1
C8_1 C 0.4620(2) 0.3139(3) 0.28655(16) 0.0173(6) Uani 0.5 1 d . U P A -1
H8_1 H 0.403894 0.313517 0.301741 0.021 Uiso 0.5 1 calc R U P A -1


_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
Ni1 C5 1.9175(16) . ?
Ni1 C5 1.9175(16) 2_655 ?
Ni1 C1_1 1.992(3) . ?
Ni1 C8_1 2.047(3) . ?
N1 C5 1.376(2) . ?
N1 C6 1.397(2) . ?
N1 C8 1.468(2) . ?
N2 C5 1.369(2) . ?
N2 C7 1.403(2) . ?
N2 C13 1.470(2) . ?
C6 C7 1.354(2) . ?
C6 C11 1.494(2) . ?
C7 C12 1.492(2) . ?
C8 C10 1.521(2) . ?
C8 C9 1.521(2) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.522(3) . ?
C13 C15 1.524(3) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C1_1 C8_1 1.439(4) . ?
C1_1 C2_1 1.502(4) . ?
C1_1 H1_1 0.9800 . ?
C2_1 C3_1 1.721(10) . ?
C2_1 H2A_1 0.9700 . ?
C2_1 H2AB_1 0.9700 . ?
C3_1 C4_1 1.37(2) . ?
C3_1 H3A_1 0.9700 . ?
C3_1 H3AB_1 0.9700 . ?
C4_1 C5_1 1.548(5) . ?
C4_1 H4A_1 0.9700 . ?
C4_1 H4AB_1 0.9700 . ?
C5_1 C6_1 1.700(19) . ?
C5_1 H5A_1 0.9700 . ?
C5_1 H5AB_1 0.9700 . ?
C6_1 C7_1 1.579(10) . ?
C6_1 H6A_1 0.9700 . ?
C6_1 H6AB_1 0.9700 . ?
C7_1 C8_1 1.508(4) . ?
C7_1 H7A_1 0.9700 . ?
C7_1 H7AB_1 0.9700 . ?
C8_1 H8_1 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
C5 Ni1 C5 110.88(9) . 2_655 ?
C5 Ni1 C1_1 140.91(10) . . ?
C5 Ni1 C1_1 104.24(10) 2_655 . ?
C5 Ni1 C8_1 100.38(10) . . ?
C5 Ni1 C8_1 145.23(10) 2_655 . ?
C1_1 Ni1 C8_1 41.71(12) . . ?
C5 N1 C6 111.90(13) . . ?
C5 N1 C8 120.79(13) . . ?
C6 N1 C8 126.20(13) . . ?
C5 N2 C7 112.10(13) . . ?
C5 N2 C13 120.19(13) . . ?
C7 N2 C13 127.33(13) . . ?
N2 C5 N1 103.03(13) . . ?
N2 C5 Ni1 127.95(11) . . ?
N1 C5 Ni1 129.01(12) . . ?
C7 C6 N1 106.70(13) . . ?
C7 C6 C11 128.05(15) . . ?
N1 C6 C11 125.02(15) . . ?
C6 C7 N2 106.27(14) . . ?
C6 C7 C12 128.26(15) . . ?
N2 C7 C12 125.46(14) . . ?
N1 C8 C10 113.05(14) . . ?
N1 C8 C9 110.78(13) . . ?
C10 C8 C9 112.62(15) . . ?
N1 C8 H8 106.6 . . ?
C10 C8 H8 106.6 . . ?
C9 C8 H8 106.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C14 113.29(15) . . ?
N2 C13 C15 111.18(14) . . ?
C14 C13 C15 112.38(16) . . ?
N2 C13 H13 106.5 . . ?
C14 C13 H13 106.5 . . ?
C15 C13 H13 106.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8_1 C1_1 C2_1 122.0(3) . . ?
C8_1 C1_1 Ni1 71.20(17) . . ?
C2_1 C1_1 Ni1 115.0(2) . . ?
C8_1 C1_1 H1_1 113.9 . . ?
C2_1 C1_1 H1_1 113.9 . . ?
Ni1 C1_1 H1_1 113.9 . . ?
C1_1 C2_1 C3_1 102.6(4) . . ?
C1_1 C2_1 H2A_1 111.2 . . ?
C3_1 C2_1 H2A_1 111.2 . . ?
C1_1 C2_1 H2AB_1 111.2 . . ?
C3_1 C2_1 H2AB_1 111.2 . . ?
H2A_1 C2_1 H2AB_1 109.2 . . ?
C4_1 C3_1 C2_1 112.6(11) . . ?
C4_1 C3_1 H3A_1 109.1 . . ?
C2_1 C3_1 H3A_1 109.1 . . ?
C4_1 C3_1 H3AB_1 109.1 . . ?
C2_1 C3_1 H3AB_1 109.1 . . ?
H3A_1 C3_1 H3AB_1 107.8 . . ?
C3_1 C4_1 C5_1 125.9(14) . . ?
C3_1 C4_1 H4A_1 105.8 . . ?
C5_1 C4_1 H4A_1 105.8 . . ?
C3_1 C4_1 H4AB_1 105.8 . . ?
C5_1 C4_1 H4AB_1 105.8 . . ?
H4A_1 C4_1 H4AB_1 106.2 . . ?
C4_1 C5_1 C6_1 107.9(12) . . ?
C4_1 C5_1 H5A_1 110.1 . . ?
C6_1 C5_1 H5A_1 110.1 . . ?
C4_1 C5_1 H5AB_1 110.1 . . ?
C6_1 C5_1 H5AB_1 110.1 . . ?
H5A_1 C5_1 H5AB_1 108.4 . . ?
C7_1 C6_1 C5_1 106.7(10) . . ?
C7_1 C6_1 H6A_1 110.4 . . ?
C5_1 C6_1 H6A_1 110.4 . . ?
C7_1 C6_1 H6AB_1 110.4 . . ?
C5_1 C6_1 H6AB_1 110.4 . . ?
H6A_1 C6_1 H6AB_1 108.6 . . ?
C8_1 C7_1 C6_1 105.1(4) . . ?
C8_1 C7_1 H7A_1 110.7 . . ?
C6_1 C7_1 H7A_1 110.7 . . ?
C8_1 C7_1 H7AB_1 110.7 . . ?
C6_1 C7_1 H7AB_1 110.7 . . ?
H7A_1 C7_1 H7AB_1 108.8 . . ?
C1_1 C8_1 C7_1 123.6(3) . . ?
C1_1 C8_1 Ni1 67.09(17) . . ?
C7_1 C8_1 Ni1 115.2(2) . . ?
C1_1 C8_1 H8_1 114.1 . . ?
C7_1 C8_1 H8_1 114.1 . . ?
Ni1 C8_1 H8_1 114.1 . . ?

_refine_diff_density_max         0.469
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.057



####################################################################### 
# 
# 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_compound_8
_database_code_depnum_ccdc_archive 'CCDC 2202542'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-08-20 deposited with the CCDC.	2023-01-27 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         'C16 H14 B2 O4'
_chemical_formula_sum            'C16 H14 B2 O4'
_chemical_formula_weight         291.89

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'
O O 0.0492 0.0322 '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                   5.7823(2)
_cell_length_b                   8.4295(4)
_cell_length_c                   14.2439(5)
_cell_angle_alpha                87.274(3)
_cell_angle_beta                 84.401(3)
_cell_angle_gamma                89.585(3)
_cell_volume                     690.18(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    8308
_cell_measurement_theta_min      5.2390
_cell_measurement_theta_max      78.9330

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.796
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.44048
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_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_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2746
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         5.253
_diffrn_reflns_theta_max         74.502
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             2746
_reflns_number_gt                2583
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (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          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1080P)²+1.0363P] 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         2746
_refine_ls_number_parameters     202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0668
_refine_ls_wR_factor_ref         0.2231
_refine_ls_wR_factor_gt          0.2217
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_restrained_S_all      1.187
_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
O001 O 0.7049(4) 0.2400(2) 0.23842(14) 0.0196(5) Uani 1 1 d . . . . .
B1 B 0.3833(6) 0.4965(4) 0.2479(2) 0.0200(7) Uani 1 1 d . . . . .
O002 O 0.7673(4) 0.1101(2) 0.10008(14) 0.0201(5) Uani 1 1 d . . . . .
B2 B 0.6298(6) 0.2204(4) 0.1495(2) 0.0192(7) Uani 1 1 d . . . . .
O003 O 0.5848(4) 0.5842(3) 0.24851(14) 0.0210(5) Uani 1 1 d . . . . .
O004 O 0.2432(4) 0.5041(3) 0.33237(15) 0.0225(5) Uani 1 1 d . . . . .
C005 C 0.3627(5) 0.6007(4) 0.3873(2) 0.0208(6) Uani 1 1 d . . . . .
C006 C 0.5692(5) 0.6483(3) 0.3367(2) 0.0196(6) Uani 1 1 d . . . . .
C007 C 0.9308(5) 0.0603(3) 0.1602(2) 0.0195(6) Uani 1 1 d . . . . .
C008 C 0.3087(5) 0.4243(4) 0.1563(2) 0.0192(6) Uani 1 1 d . . . . .
C009 C 0.4260(5) 0.3096(3) 0.1082(2) 0.0189(6) Uani 1 1 d . . . . .
C00A C 0.8945(5) 0.1397(3) 0.2431(2) 0.0188(6) Uani 1 1 d . . . . .
C00B C 0.7241(5) 0.7475(4) 0.3717(2) 0.0220(6) Uani 1 1 d . . . . .
H00B H 0.862249 0.778600 0.336949 0.026 Uiso 1 1 calc R U . . .
C00C C 0.3616(5) 0.2628(4) 0.0125(2) 0.0220(6) Uani 1 1 d . . . . .
H00A H 0.197320 0.244239 0.015893 0.033 Uiso 1 1 calc R U . . .
H00C H 0.443725 0.167760 -0.005223 0.033 Uiso 1 1 calc R U . . .
H00D H 0.402996 0.346930 -0.033832 0.033 Uiso 1 1 calc R U . . .
C00D C 1.2216(5) 0.0113(4) 0.2991(2) 0.0222(6) Uani 1 1 d . . . . .
H00E H 1.321516 -0.008009 0.345783 0.027 Uiso 1 1 calc R U . . .
C00E C 1.0382(5) 0.1186(4) 0.3147(2) 0.0214(6) Uani 1 1 d . . . . .
H00F H 1.014202 0.172911 0.370179 0.026 Uiso 1 1 calc R U . . .
C00F C 1.2576(5) -0.0673(4) 0.2152(2) 0.0229(6) Uani 1 1 d . . . . .
H00G H 1.382807 -0.136791 0.206816 0.027 Uiso 1 1 calc R U . . .
C00G C 0.6622(6) 0.7988(4) 0.4622(2) 0.0244(7) Uani 1 1 d . . . . .
H00H H 0.760630 0.867094 0.488731 0.029 Uiso 1 1 calc R U . . .
C00H C 0.2993(6) 0.6492(4) 0.4771(2) 0.0245(7) Uani 1 1 d . . . . .
H00I H 0.160874 0.617010 0.511103 0.029 Uiso 1 1 calc R U . . .
C00I C 0.1005(6) 0.5077(4) 0.1196(2) 0.0249(7) Uani 1 1 d . . . . .
H00J H 0.010797 0.432765 0.089753 0.037 Uiso 1 1 calc R U . . .
H00K H 0.152635 0.591229 0.074512 0.037 Uiso 1 1 calc R U . . .
H00L H 0.006145 0.551796 0.171200 0.037 Uiso 1 1 calc R U . . .
C00J C 0.4550(6) 0.7498(4) 0.5142(2) 0.0247(7) Uani 1 1 d . . . . .
H00M H 0.419976 0.784975 0.574831 0.030 Uiso 1 1 calc R U . . .
C00K C 1.1107(5) -0.0449(4) 0.1431(2) 0.0224(6) Uani 1 1 d . . . . .
H00N H 1.133601 -0.097973 0.087101 0.027 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
O001 C00A 1.384(4) . ?
O001 B2 1.396(4) . ?
B1 O003 1.386(4) . ?
B1 O004 1.387(4) . ?
B1 C008 1.564(4) . ?
O002 C007 1.386(3) . ?
O002 B2 1.391(4) . ?
B2 C009 1.543(4) . ?
O003 C006 1.386(3) . ?
O004 C005 1.388(4) . ?
C005 C00H 1.376(4) . ?
C005 C006 1.384(4) . ?
C006 C00B 1.374(4) . ?
C007 C00K 1.374(4) . ?
C007 C00A 1.382(4) . ?
C008 C009 1.352(4) . ?
C008 C00I 1.514(4) . ?
C009 C00C 1.518(4) . ?
C00A C00E 1.382(4) . ?
C00B C00G 1.392(4) . ?
C00B H00B 0.9300 . ?
C00C H00A 0.9600 . ?
C00C H00C 0.9600 . ?
C00C H00D 0.9600 . ?
C00D C00F 1.391(4) . ?
C00D C00E 1.397(4) . ?
C00D H00E 0.9300 . ?
C00E H00F 0.9300 . ?
C00F C00K 1.401(4) . ?
C00F H00G 0.9300 . ?
C00G C00J 1.400(5) . ?
C00G H00H 0.9300 . ?
C00H C00J 1.398(5) . ?
C00H H00I 0.9300 . ?
C00I H00J 0.9600 . ?
C00I H00K 0.9600 . ?
C00I H00L 0.9600 . ?
C00J H00M 0.9300 . ?
C00K H00N 0.9300 . ?

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
C00A O001 B2 105.2(2) . . ?
O003 B1 O004 111.7(3) . . ?
O003 B1 C008 122.5(3) . . ?
O004 B1 C008 124.9(3) . . ?
C007 O002 B2 105.3(2) . . ?
O002 B2 O001 111.0(3) . . ?
O002 B2 C009 123.2(3) . . ?
O001 B2 C009 125.8(3) . . ?
C006 O003 B1 105.0(2) . . ?
B1 O004 C005 105.0(2) . . ?
C00H C005 C006 121.9(3) . . ?
C00H C005 O004 129.0(3) . . ?
C006 C005 O004 109.1(3) . . ?
C00B C006 C005 122.9(3) . . ?
C00B C006 O003 127.8(3) . . ?
C005 C006 O003 109.3(3) . . ?
C00K C007 C00A 122.8(3) . . ?
C00K C007 O002 127.9(3) . . ?
C00A C007 O002 109.3(3) . . ?
C009 C008 C00I 121.8(3) . . ?
C009 C008 B1 125.0(3) . . ?
C00I C008 B1 113.0(3) . . ?
C008 C009 C00C 121.6(3) . . ?
C008 C009 B2 120.8(3) . . ?
C00C C009 B2 117.6(3) . . ?
C00E C00A C007 122.0(3) . . ?
C00E C00A O001 128.7(3) . . ?
C007 C00A O001 109.3(2) . . ?
C006 C00B C00G 116.1(3) . . ?
C006 C00B H00B 122.0 . . ?
C00G C00B H00B 122.0 . . ?
C009 C00C H00A 109.5 . . ?
C009 C00C H00C 109.5 . . ?
H00A C00C H00C 109.5 . . ?
C009 C00C H00D 109.5 . . ?
H00A C00C H00D 109.5 . . ?
H00C C00C H00D 109.5 . . ?
C00F C00D C00E 121.3(3) . . ?
C00F C00D H00E 119.4 . . ?
C00E C00D H00E 119.4 . . ?
C00A C00E C00D 116.3(3) . . ?
C00A C00E H00F 121.9 . . ?
C00D C00E H00F 121.9 . . ?
C00D C00F C00K 121.9(3) . . ?
C00D C00F H00G 119.0 . . ?
C00K C00F H00G 119.0 . . ?
C00B C00G C00J 121.4(3) . . ?
C00B C00G H00H 119.3 . . ?
C00J C00G H00H 119.3 . . ?
C005 C00H C00J 116.2(3) . . ?
C005 C00H H00I 121.9 . . ?
C00J C00H H00I 121.9 . . ?
C008 C00I H00J 109.5 . . ?
C008 C00I H00K 109.5 . . ?
H00J C00I H00K 109.5 . . ?
C008 C00I H00L 109.5 . . ?
H00J C00I H00L 109.5 . . ?
H00K C00I H00L 109.5 . . ?
C00H C00J C00G 121.6(3) . . ?
C00H C00J H00M 119.2 . . ?
C00G C00J H00M 119.2 . . ?
C007 C00K C00F 115.7(3) . . ?
C007 C00K H00N 122.1 . . ?
C00F C00K H00N 122.1 . . ?

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
C007 O002 B2 O001 0.1(3) . . . . ?
C007 O002 B2 C009 178.9(3) . . . . ?
C00A O001 B2 O002 0.5(3) . . . . ?
C00A O001 B2 C009 -178.3(3) . . . . ?
O004 B1 O003 C006 0.1(3) . . . . ?
C008 B1 O003 C006 170.3(3) . . . . ?
O003 B1 O004 C005 0.1(3) . . . . ?
C008 B1 O004 C005 -169.7(3) . . . . ?
B1 O004 C005 C00H 178.8(3) . . . . ?
B1 O004 C005 C006 -0.4(3) . . . . ?
C00H C005 C006 C00B -0.5(5) . . . . ?
O004 C005 C006 C00B 178.8(3) . . . . ?
C00H C005 C006 O003 -178.8(3) . . . . ?
O004 C005 C006 O003 0.5(3) . . . . ?
B1 O003 C006 C00B -178.6(3) . . . . ?
B1 O003 C006 C005 -0.4(3) . . . . ?
B2 O002 C007 C00K -177.9(3) . . . . ?
B2 O002 C007 C00A -0.6(3) . . . . ?
O003 B1 C008 C009 65.3(4) . . . . ?
O004 B1 C008 C009 -125.9(3) . . . . ?
O003 B1 C008 C00I -108.9(3) . . . . ?
O004 B1 C008 C00I 59.9(4) . . . . ?
C00I C008 C009 C00C 2.6(4) . . . . ?
B1 C008 C009 C00C -171.1(3) . . . . ?
C00I C008 C009 B2 -176.8(3) . . . . ?
B1 C008 C009 B2 9.5(4) . . . . ?
O002 B2 C009 C008 -175.0(3) . . . . ?
O001 B2 C009 C008 3.6(5) . . . . ?
O002 B2 C009 C00C 5.5(4) . . . . ?
O001 B2 C009 C00C -175.9(3) . . . . ?
C00K C007 C00A C00E 0.2(5) . . . . ?
O002 C007 C00A C00E -177.3(3) . . . . ?
C00K C007 C00A O001 178.4(3) . . . . ?
O002 C007 C00A O001 0.9(3) . . . . ?
B2 O001 C00A C00E 177.2(3) . . . . ?
B2 O001 C00A C007 -0.8(3) . . . . ?
C005 C006 C00B C00G 0.0(5) . . . . ?
O003 C006 C00B C00G 178.0(3) . . . . ?
C007 C00A C00E C00D -0.6(4) . . . . ?
O001 C00A C00E C00D -178.4(3) . . . . ?
C00F C00D C00E C00A 1.0(4) . . . . ?
C00E C00D C00F C00K -1.0(5) . . . . ?
C006 C00B C00G C00J 0.7(5) . . . . ?
C006 C005 C00H C00J 0.2(5) . . . . ?
O004 C005 C00H C00J -178.9(3) . . . . ?
C005 C00H C00J C00G 0.5(5) . . . . ?
C00B C00G C00J C00H -1.0(5) . . . . ?
C00A C007 C00K C00F -0.1(4) . . . . ?
O002 C007 C00K C00F 176.8(3) . . . . ?
C00D C00F C00K C007 0.5(5) . . . . ?

_refine_diff_density_max         0.383
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.086



####################################################################### 
# 
# 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_compound_2b
_database_code_depnum_ccdc_archive 'CCDC 2202539'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-08-20 deposited with the CCDC.	2023-01-27 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         'C34 H64 B2 N4 Ni O4'
_chemical_formula_sum            'C34 H64 B2 N4 Ni O4'
_chemical_formula_weight         673.20

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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.04960(10)
_cell_length_b                   19.77260(10)
_cell_length_c                   16.77860(10)
_cell_angle_alpha                90
_cell_angle_beta                 110.8770(10)
_cell_angle_gamma                90
_cell_volume                     3735.09(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    42886
_cell_measurement_theta_min      3.6030
_cell_measurement_theta_max      77.2650

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_F_000             1464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.087
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.49a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_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_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76585
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.598
_diffrn_reflns_theta_max         74.501
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7608
_reflns_number_gt                7328
_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_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0156P)²+3.8750P] 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         7608
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.0949
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_restrained_S_all      1.201
_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
Ni1 Ni 0.35971(2) 0.29826(2) 0.48294(2) 0.01621(8) Uani 1 1 d . . . . .
C1 C 0.49055(15) 0.35216(9) 0.55532(11) 0.0174(3) Uani 1 1 d . . . . .
N1 N 0.57892(12) 0.38446(8) 0.53621(9) 0.0187(3) Uani 1 1 d . . . . .
O1 O 0.49769(11) 0.18351(6) 0.59407(8) 0.0209(3) Uani 1 1 d . . . . .
B1 B 0.46554(17) 0.22144(10) 0.51868(13) 0.0192(4) Uani 1 1 d . . . . .
O2 O 0.54160(11) 0.20466(6) 0.47480(8) 0.0218(3) Uani 1 1 d . . . . .
C2 C 0.66806(15) 0.40867(9) 0.60963(12) 0.0211(4) Uani 1 1 d . . . . .
N2 N 0.52672(12) 0.35758(7) 0.64213(9) 0.0182(3) Uani 1 1 d . . . . .
B2 B 0.26905(17) 0.21553(10) 0.44598(13) 0.0194(4) Uani 1 1 d . . . . .
O3 O 0.24031(11) 0.18163(7) 0.36785(8) 0.0229(3) Uani 1 1 d . . . . .
C3 C 0.63475(15) 0.39218(9) 0.67612(11) 0.0206(4) Uani 1 1 d . . . . .
N3 N 0.18842(12) 0.35554(7) 0.32430(9) 0.0183(3) Uani 1 1 d . . . . .
O4 O 0.19975(11) 0.18849(7) 0.49047(8) 0.0219(3) Uani 1 1 d . . . . .
C4 C 0.57351(16) 0.38930(9) 0.44735(11) 0.0218(4) Uani 1 1 d . . . . .
H4 H 0.495756 0.371535 0.411594 0.026 Uiso 1 1 calc R U . . .
N4 N 0.12100(13) 0.36262(8) 0.42676(9) 0.0194(3) Uani 1 1 d . . . . .
C9 C 0.44903(15) 0.33439(9) 0.68754(11) 0.0204(4) Uani 1 1 d . . . . .
H9 H 0.384571 0.308706 0.646055 0.024 Uiso 1 1 calc R U . . .
C8 C 0.70030(17) 0.40569(11) 0.76875(12) 0.0272(4) Uani 1 1 d . . . . .
H8A H 0.647337 0.425874 0.793218 0.041 Uiso 1 1 calc R U . . .
H8B H 0.765175 0.435958 0.775038 0.041 Uiso 1 1 calc R U . . .
H8C H 0.730457 0.363924 0.797477 0.041 Uiso 1 1 calc R U . . .
C7 C 0.77646(17) 0.44683(11) 0.61140(13) 0.0308(4) Uani 1 1 d . . . . .
H7A H 0.831484 0.449684 0.669057 0.046 Uiso 1 1 calc R U . . .
H7B H 0.754093 0.491566 0.589276 0.046 Uiso 1 1 calc R U . . .
H7C H 0.813214 0.423659 0.576981 0.046 Uiso 1 1 calc R U . . .
C6 C 0.66614(19) 0.34463(11) 0.43105(14) 0.0328(5) Uani 1 1 d . . . . .
H6A H 0.654366 0.345355 0.371372 0.049 Uiso 1 1 calc R U . . .
H6B H 0.658333 0.299107 0.448231 0.049 Uiso 1 1 calc R U . . .
H6C H 0.744139 0.361271 0.463263 0.049 Uiso 1 1 calc R U . . .
C5 C 0.57835(19) 0.46223(10) 0.41952(13) 0.0297(4) Uani 1 1 d . . . . .
H5A H 0.563578 0.463481 0.359407 0.044 Uiso 1 1 calc R U . . .
H5B H 0.655476 0.480780 0.450095 0.044 Uiso 1 1 calc R U . . .
H5C H 0.519034 0.488402 0.431516 0.044 Uiso 1 1 calc R U . . .
C10 C 0.39098(17) 0.39423(10) 0.71465(13) 0.0267(4) Uani 1 1 d . . . . .
H10A H 0.335845 0.377935 0.739739 0.040 Uiso 1 1 calc R U . . .
H10B H 0.349535 0.421423 0.665661 0.040 Uiso 1 1 calc R U . . .
H10C H 0.450979 0.421011 0.755624 0.040 Uiso 1 1 calc R U . . .
C13 C 0.03110(15) 0.38643(9) 0.35326(11) 0.0209(4) Uani 1 1 d . . . . .
C12 C 0.21997(15) 0.34387(9) 0.40984(11) 0.0180(3) Uani 1 1 d . . . . .
C11 C 0.50938(17) 0.28629(10) 0.76168(12) 0.0245(4) Uani 1 1 d . . . . .
H11A H 0.454956 0.275047 0.789750 0.037 Uiso 1 1 calc R U . . .
H11B H 0.578264 0.307828 0.801520 0.037 Uiso 1 1 calc R U . . .
H11C H 0.532842 0.245796 0.740326 0.037 Uiso 1 1 calc R U . . .
C14 C 0.07340(15) 0.38231(9) 0.28918(11) 0.0203(4) Uani 1 1 d . . . . .
C15 C 0.11975(16) 0.35873(10) 0.51412(11) 0.0229(4) Uani 1 1 d . . . . .
H15 H 0.197600 0.341322 0.550217 0.028 Uiso 1 1 calc R U . . .
C16 C 0.10723(18) 0.42843(11) 0.54844(13) 0.0295(4) Uani 1 1 d . . . . .
H16A H 0.127811 0.425996 0.609156 0.044 Uiso 1 1 calc R U . . .
H16B H 0.026654 0.443656 0.522528 0.044 Uiso 1 1 calc R U . . .
H16C H 0.159344 0.459600 0.535288 0.044 Uiso 1 1 calc R U . . .
C17 C 0.02784(19) 0.30938(11) 0.52238(14) 0.0317(4) Uani 1 1 d . . . . .
H17A H 0.033865 0.306988 0.580925 0.048 Uiso 1 1 calc R U . . .
H17B H 0.041772 0.265402 0.503576 0.048 Uiso 1 1 calc R U . . .
H17C H -0.050197 0.324561 0.487863 0.048 Uiso 1 1 calc R U . . .
C18 C -0.08954(17) 0.40876(11) 0.34914(12) 0.0295(4) Uani 1 1 d . . . . .
H18A H -0.128442 0.432316 0.296503 0.044 Uiso 1 1 calc R U . . .
H18B H -0.081772 0.438358 0.396187 0.044 Uiso 1 1 calc R U . . .
H18C H -0.135756 0.369939 0.352096 0.044 Uiso 1 1 calc R U . . .
C19 C 0.01213(17) 0.40106(11) 0.19785(12) 0.0272(4) Uani 1 1 d . . . . .
H19A H -0.061156 0.423661 0.191184 0.041 Uiso 1 1 calc R U . . .
H19B H -0.004072 0.360937 0.163380 0.041 Uiso 1 1 calc R U . . .
H19C H 0.062189 0.430669 0.180189 0.041 Uiso 1 1 calc R U . . .
C20 C 0.27172(15) 0.34177(9) 0.27965(11) 0.0209(4) Uani 1 1 d . . . . .
H20 H 0.341213 0.319762 0.321205 0.025 Uiso 1 1 calc R U . . .
C21 C 0.31614(18) 0.40720(11) 0.25323(13) 0.0297(4) Uani 1 1 d . . . . .
H21A H 0.381620 0.397398 0.235200 0.044 Uiso 1 1 calc R U . . .
H21B H 0.341664 0.437736 0.300811 0.044 Uiso 1 1 calc R U . . .
H21C H 0.253103 0.427649 0.207033 0.044 Uiso 1 1 calc R U . . .
C22 C 0.22283(17) 0.29282(10) 0.20522(12) 0.0262(4) Uani 1 1 d . . . . .
H22A H 0.280743 0.286194 0.178780 0.039 Uiso 1 1 calc R U . . .
H22B H 0.151502 0.311154 0.164251 0.039 Uiso 1 1 calc R U . . .
H22C H 0.205436 0.250267 0.225716 0.039 Uiso 1 1 calc R U . . .
C23 C 0.61348(16) 0.14736(9) 0.51601(12) 0.0221(4) Uani 1 1 d . . . . .
C24 C 0.61206(16) 0.15216(9) 0.60817(11) 0.0219(4) Uani 1 1 d . . . . .
C25 C 0.55270(18) 0.08411(10) 0.46826(13) 0.0289(4) Uani 1 1 d . . . . .
H25A H 0.600613 0.045186 0.492176 0.043 Uiso 1 1 calc R U . . .
H25B H 0.542916 0.088188 0.409125 0.043 Uiso 1 1 calc R U . . .
H25C H 0.476294 0.079133 0.473422 0.043 Uiso 1 1 calc R U . . .
C26 C 0.73590(17) 0.15423(11) 0.50914(13) 0.0281(4) Uani 1 1 d . . . . .
H26A H 0.785506 0.117467 0.538820 0.042 Uiso 1 1 calc R U . . .
H26B H 0.771132 0.196324 0.534097 0.042 Uiso 1 1 calc R U . . .
H26C H 0.728063 0.153225 0.450171 0.042 Uiso 1 1 calc R U . . .
C27 C 0.61576(18) 0.08473(10) 0.65247(13) 0.0294(4) Uani 1 1 d . . . . .
H27A H 0.685463 0.060196 0.654491 0.044 Uiso 1 1 calc R U . . .
H27B H 0.546290 0.058913 0.621440 0.044 Uiso 1 1 calc R U . . .
H27C H 0.617849 0.092463 0.709475 0.044 Uiso 1 1 calc R U . . .
C28 C 0.70780(16) 0.19971(10) 0.66473(12) 0.0271(4) Uani 1 1 d . . . . .
H28A H 0.784654 0.179921 0.676001 0.041 Uiso 1 1 calc R U . . .
H28B H 0.695524 0.206841 0.717583 0.041 Uiso 1 1 calc R U . . .
H28C H 0.703372 0.242234 0.636151 0.041 Uiso 1 1 calc R U . . .
C29 C 0.13797(16) 0.12920(9) 0.44555(12) 0.0231(4) Uani 1 1 d . . . . .
C30 C 0.13119(17) 0.14392(10) 0.35319(12) 0.0248(4) Uani 1 1 d . . . . .
C31 C 0.01832(17) 0.12249(11) 0.45628(13) 0.0291(4) Uani 1 1 d . . . . .
H31A H -0.023400 0.084152 0.424423 0.044 Uiso 1 1 calc R U . . .
H31B H -0.027559 0.162713 0.435642 0.044 Uiso 1 1 calc R U . . .
H31C H 0.030409 0.116374 0.515552 0.044 Uiso 1 1 calc R U . . .
C32 C 0.2140(2) 0.06788(11) 0.48520(16) 0.0372(5) Uani 1 1 d . . . . .
H32A H 0.172321 0.027367 0.459940 0.056 Uiso 1 1 calc R U . . .
H32B H 0.230019 0.067346 0.545496 0.056 Uiso 1 1 calc R U . . .
H32C H 0.287483 0.070264 0.475167 0.056 Uiso 1 1 calc R U . . .
C33 C 0.02729(18) 0.19002(12) 0.30469(13) 0.0338(5) Uani 1 1 d . . . . .
H33A H -0.046036 0.165961 0.292944 0.051 Uiso 1 1 calc R U . . .
H33B H 0.034708 0.203874 0.251979 0.051 Uiso 1 1 calc R U . . .
H33C H 0.027913 0.229175 0.338670 0.051 Uiso 1 1 calc R U . . .
C34 C 0.1304(2) 0.08197(12) 0.30001(16) 0.0408(6) Uani 1 1 d . . . . .
H34A H 0.061713 0.055003 0.294186 0.061 Uiso 1 1 calc R U . . .
H34B H 0.200906 0.055854 0.327517 0.061 Uiso 1 1 calc R U . . .
H34C H 0.128155 0.095753 0.244588 0.061 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
Ni1 C12 1.9185(17) . ?
Ni1 C1 1.9318(18) . ?
Ni1 B1 1.936(2) . ?
Ni1 B2 1.942(2) . ?
C1 N2 1.368(2) . ?
C1 N1 1.374(2) . ?
N1 C2 1.399(2) . ?
N1 C4 1.472(2) . ?
O1 B1 1.401(2) . ?
O1 C24 1.452(2) . ?
B1 O2 1.405(2) . ?
O2 C23 1.444(2) . ?
C2 C3 1.353(3) . ?
C2 C7 1.500(2) . ?
N2 C3 1.400(2) . ?
N2 C9 1.475(2) . ?
B2 O3 1.401(2) . ?
B2 O4 1.409(2) . ?
O3 C30 1.454(2) . ?
C3 C8 1.495(2) . ?
N3 C12 1.367(2) . ?
N3 C14 1.402(2) . ?
N3 C20 1.476(2) . ?
O4 C29 1.448(2) . ?
C4 C6 1.523(3) . ?
C4 C5 1.523(3) . ?
C4 H4 0.9800 . ?
N4 C12 1.372(2) . ?
N4 C13 1.401(2) . ?
N4 C15 1.473(2) . ?
C9 C10 1.524(3) . ?
C9 C11 1.528(2) . ?
C9 H9 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C13 C14 1.346(3) . ?
C13 C18 1.497(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C14 C19 1.491(2) . ?
C15 C17 1.519(3) . ?
C15 C16 1.522(3) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C22 1.523(3) . ?
C20 C21 1.525(3) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C25 1.524(3) . ?
C23 C26 1.526(3) . ?
C23 C24 1.555(3) . ?
C24 C27 1.519(3) . ?
C24 C28 1.528(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C31 1.521(3) . ?
C29 C32 1.522(3) . ?
C29 C30 1.550(3) . ?
C30 C34 1.514(3) . ?
C30 C33 1.528(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

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
C12 Ni1 C1 118.45(7) . . ?
C12 Ni1 B1 153.89(8) . . ?
C1 Ni1 B1 86.46(8) . . ?
C12 Ni1 B2 85.76(8) . . ?
C1 Ni1 B2 154.92(8) . . ?
B1 Ni1 B2 70.82(8) . . ?
N2 C1 N1 103.46(14) . . ?
N2 C1 Ni1 126.27(12) . . ?
N1 C1 Ni1 129.53(13) . . ?
C1 N1 C2 111.67(14) . . ?
C1 N1 C4 120.55(14) . . ?
C2 N1 C4 127.78(15) . . ?
B1 O1 C24 108.47(14) . . ?
O1 B1 O2 108.94(15) . . ?
O1 B1 Ni1 129.74(14) . . ?
O2 B1 Ni1 120.25(13) . . ?
B1 O2 C23 109.05(14) . . ?
C3 C2 N1 106.45(15) . . ?
C3 C2 C7 128.11(17) . . ?
N1 C2 C7 125.42(16) . . ?
C1 N2 C3 111.67(14) . . ?
C1 N2 C9 120.38(14) . . ?
C3 N2 C9 127.65(14) . . ?
O3 B2 O4 108.58(15) . . ?
O3 B2 Ni1 128.68(14) . . ?
O4 B2 Ni1 121.51(14) . . ?
B2 O3 C30 108.09(14) . . ?
C2 C3 N2 106.74(15) . . ?
C2 C3 C8 127.72(17) . . ?
N2 C3 C8 125.51(16) . . ?
C12 N3 C14 111.62(14) . . ?
C12 N3 C20 121.11(14) . . ?
C14 N3 C20 127.26(14) . . ?
B2 O4 C29 108.86(14) . . ?
N1 C4 C6 111.93(15) . . ?
N1 C4 C5 112.28(15) . . ?
C6 C4 C5 112.55(16) . . ?
N1 C4 H4 106.5 . . ?
C6 C4 H4 106.5 . . ?
C5 C4 H4 106.5 . . ?
C12 N4 C13 111.41(15) . . ?
C12 N4 C15 120.65(14) . . ?
C13 N4 C15 127.91(15) . . ?
N2 C9 C10 110.87(15) . . ?
N2 C9 C11 114.10(14) . . ?
C10 C9 C11 112.09(15) . . ?
N2 C9 H9 106.4 . . ?
C10 C9 H9 106.4 . . ?
C11 C9 H9 106.4 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
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 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C13 N4 106.78(15) . . ?
C14 C13 C18 128.21(17) . . ?
N4 C13 C18 124.96(16) . . ?
N3 C12 N4 103.57(14) . . ?
N3 C12 Ni1 127.08(12) . . ?
N4 C12 Ni1 128.64(13) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C14 N3 106.61(15) . . ?
C13 C14 C19 128.01(16) . . ?
N3 C14 C19 125.37(16) . . ?
N4 C15 C17 113.00(16) . . ?
N4 C15 C16 111.52(16) . . ?
C17 C15 C16 111.93(16) . . ?
N4 C15 H15 106.6 . . ?
C17 C15 H15 106.6 . . ?
C16 C15 H15 106.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C22 113.52(15) . . ?
N3 C20 C21 111.32(15) . . ?
C22 C20 C21 111.96(16) . . ?
N3 C20 H20 106.5 . . ?
C22 C20 H20 106.5 . . ?
C21 C20 H20 106.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C23 C25 107.35(14) . . ?
O2 C23 C26 108.96(15) . . ?
C25 C23 C26 109.25(16) . . ?
O2 C23 C24 102.18(13) . . ?
C25 C23 C24 113.52(16) . . ?
C26 C23 C24 115.03(15) . . ?
O1 C24 C27 108.36(15) . . ?
O1 C24 C28 107.54(15) . . ?
C27 C24 C28 110.61(16) . . ?
O1 C24 C23 102.13(13) . . ?
C27 C24 C23 115.09(16) . . ?
C28 C24 C23 112.44(16) . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O4 C29 C31 110.01(15) . . ?
O4 C29 C32 107.44(15) . . ?
C31 C29 C32 109.07(17) . . ?
O4 C29 C30 101.69(14) . . ?
C31 C29 C30 114.85(16) . . ?
C32 C29 C30 113.31(17) . . ?
O3 C30 C34 109.26(15) . . ?
O3 C30 C33 107.71(15) . . ?
C34 C30 C33 109.70(18) . . ?
O3 C30 C29 101.82(14) . . ?
C34 C30 C29 115.12(17) . . ?
C33 C30 C29 112.69(16) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_refine_diff_density_max         0.315
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.047



####################################################################### 
# 
# 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_compound_2a
_database_code_depnum_ccdc_archive 'CCDC 2202540'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-08-20 deposited with the CCDC.	2023-01-27 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         'C34 H48 B2 N4 Ni O4'
_chemical_formula_sum            'C34 H48 B2 N4 Ni O4'
_chemical_formula_weight         657.07

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'
Ni Ni -3.0029 0.5091 '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                   10.8305(2)
_cell_length_b                   18.8820(3)
_cell_length_c                   19.1567(3)
_cell_angle_alpha                62.566(2)
_cell_angle_beta                 83.687(2)
_cell_angle_gamma                81.6060(10)
_cell_volume                     3435.70(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(3)
_cell_measurement_reflns_used    29598
_cell_measurement_theta_min      2.6140
_cell_measurement_theta_max      76.6520

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    1.146
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(3)
_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_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59441
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.602
_diffrn_reflns_theta_max         74.498
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14025
_reflns_number_gt                12236
_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_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0530P)²+1.0999P] 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         14025
_refine_ls_number_parameters     835
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1076
_refine_ls_wR_factor_gt          0.1039
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.002
_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
Ni1_1 Ni 0.96640(2) 0.06782(2) 0.69156(2) 0.02096(7) Uani 1 1 d . . . . .
C1_1 C 1.04822(14) 0.01815(9) 0.79075(9) 0.0227(3) Uani 1 1 d . . . . .
O1_1 O 1.14015(11) 0.19670(7) 0.61723(7) 0.0304(3) Uani 1 1 d . . . . .
B1_1 B 1.10886(17) 0.12010(12) 0.63092(11) 0.0264(4) Uani 1 1 d . . . . .
N2_1 N 1.10258(12) -0.05827(8) 0.83149(8) 0.0242(3) Uani 1 1 d . . . . .
O2_1 O 1.20968(11) 0.08565(8) 0.59827(7) 0.0308(3) Uani 1 1 d . . . . .
C2_1 C 1.14190(16) 0.00420(11) 0.89821(10) 0.0306(3) Uani 1 1 d . . . . .
B2_1 B 0.92774(16) 0.13847(11) 0.58487(11) 0.0238(3) Uani 1 1 d . . . . .
N3_1 N 0.75702(12) -0.01168(8) 0.67928(8) 0.0227(3) Uani 1 1 d . . . . .
O3_1 O 0.92446(10) 0.11773(7) 0.52282(7) 0.0259(2) Uani 1 1 d . . . . .
C3_1 C 1.16142(16) -0.06777(11) 0.89738(10) 0.0292(3) Uani 1 1 d . . . . .
N4_1 N 0.69088(12) 0.06911(8) 0.72930(8) 0.0229(3) Uani 1 1 d . . . . .
O4_1 O 0.87075(11) 0.21927(7) 0.55857(7) 0.0260(2) Uani 1 1 d . . . . .
C5_1 C 0.93804(17) 0.15631(11) 0.86383(11) 0.0332(4) Uani 1 1 d . . . . .
H5A_1 H 0.901891 0.211234 0.840240 0.050 Uiso 1 1 calc R U . . .
H5B_1 H 0.978837 0.145063 0.910420 0.050 Uiso 1 1 calc R U . . .
H5C_1 H 0.873471 0.121630 0.877525 0.050 Uiso 1 1 calc R U . . .
C6_1 C 1.14366(17) 0.19095(11) 0.78474(11) 0.0327(4) Uani 1 1 d . . . . .
H6A_1 H 1.202984 0.176921 0.750844 0.049 Uiso 1 1 calc R U . . .
H6B_1 H 1.182729 0.179534 0.831958 0.049 Uiso 1 1 calc R U . . .
H6C_1 H 1.115008 0.247122 0.758158 0.049 Uiso 1 1 calc R U . . .
C7_1 C 1.1827(2) 0.02620(13) 0.95729(13) 0.0461(5) Uani 1 1 d . . . . .
H7A_1 H 1.227576 0.072588 0.930561 0.069 Uiso 1 1 calc R U . . .
H7B_1 H 1.236075 -0.017833 0.993423 0.069 Uiso 1 1 calc R U . . .
H7C_1 H 1.110701 0.037928 0.985718 0.069 Uiso 1 1 calc R U . . .
C8_1 C 1.22879(19) -0.14435(12) 0.95445(12) 0.0397(4) Uani 1 1 d . . . . .
H8A_1 H 1.288123 -0.165978 0.926265 0.059 Uiso 1 1 calc R U . . .
H8B_1 H 1.169765 -0.182175 0.984208 0.059 Uiso 1 1 calc R U . . .
H8C_1 H 1.271783 -0.134144 0.989585 0.059 Uiso 1 1 calc R U . . .
C9_1 C 1.11054(17) -0.11627(10) 0.79971(11) 0.0306(3) Uani 1 1 d . . . . .
H9_1 H 1.050253 -0.094665 0.758278 0.037 Uiso 1 1 calc R U . . .
C10_1 C 1.2397(2) -0.12015(14) 0.75970(13) 0.0438(5) Uani 1 1 d . . . . .
H10A_1 H 1.253083 -0.068028 0.717861 0.066 Uiso 1 1 calc R U . . .
H10B_1 H 1.244566 -0.157809 0.738574 0.066 Uiso 1 1 calc R U . . .
H10C_1 H 1.302447 -0.137065 0.797543 0.066 Uiso 1 1 calc R U . . .
C11_1 C 1.0742(2) -0.19816(12) 0.85950(14) 0.0495(5) Uani 1 1 d . . . . .
H11A_1 H 0.997585 -0.191677 0.887375 0.074 Uiso 1 1 calc R U . . .
H11B_1 H 1.139042 -0.225678 0.896122 0.074 Uiso 1 1 calc R U . . .
H11C_1 H 1.062928 -0.228920 0.832804 0.074 Uiso 1 1 calc R U . . .
C12_1 C 0.79803(14) 0.03794(9) 0.70389(9) 0.0212(3) Uani 1 1 d . . . . .
C13_1 C 0.62718(15) -0.01159(10) 0.68983(10) 0.0250(3) Uani 1 1 d . . . . .
C14_1 C 0.58523(15) 0.03931(10) 0.72077(9) 0.0248(3) Uani 1 1 d . . . . .
C15_1 C 0.84532(15) -0.05846(10) 0.64776(11) 0.0284(3) Uani 1 1 d . . . . .
H15_1 H 0.927390 -0.039752 0.641882 0.034 Uiso 1 1 calc R U . . .
C16_1 C 0.85758(18) -0.14708(11) 0.70674(13) 0.0379(4) Uani 1 1 d . . . . .
H16A_1 H 0.781830 -0.169350 0.709716 0.057 Uiso 1 1 calc R U . . .
H16B_1 H 0.872424 -0.152737 0.757646 0.057 Uiso 1 1 calc R U . . .
H16C_1 H 0.926217 -0.175000 0.690042 0.057 Uiso 1 1 calc R U . . .
C17_1 C 0.81446(18) -0.04503(13) 0.56665(12) 0.0389(4) Uani 1 1 d . . . . .
H17A_1 H 0.785668 0.010514 0.535575 0.058 Uiso 1 1 calc R U . . .
H17B_1 H 0.750293 -0.077570 0.572040 0.058 Uiso 1 1 calc R U . . .
H17C_1 H 0.887970 -0.059566 0.541164 0.058 Uiso 1 1 calc R U . . .
C18_1 C 0.55357(17) -0.06196(12) 0.67213(12) 0.0354(4) Uani 1 1 d . . . . .
H18A_1 H 0.570116 -0.051506 0.618157 0.053 Uiso 1 1 calc R U . . .
H18B_1 H 0.466058 -0.049069 0.680965 0.053 Uiso 1 1 calc R U . . .
H18C_1 H 0.577254 -0.117678 0.705899 0.053 Uiso 1 1 calc R U . . .
C19_1 C 0.45409(16) 0.05807(12) 0.74602(12) 0.0328(4) Uani 1 1 d . . . . .
H19A_1 H 0.434333 0.115198 0.724560 0.049 Uiso 1 1 calc R U . . .
H19B_1 H 0.446139 0.034410 0.802457 0.049 Uiso 1 1 calc R U . . .
H19C_1 H 0.397613 0.036656 0.727246 0.049 Uiso 1 1 calc R U . . .
C20_1 C 0.69410(15) 0.13249(10) 0.75317(10) 0.0266(3) Uani 1 1 d . . . . .
H20_1 H 0.782344 0.136685 0.756032 0.032 Uiso 1 1 calc R U . . .
C21_1 C 0.63953(19) 0.21393(11) 0.69210(12) 0.0380(4) Uani 1 1 d . . . . .
H21A_1 H 0.685697 0.227614 0.642671 0.057 Uiso 1 1 calc R U . . .
H21B_1 H 0.644831 0.253818 0.709192 0.057 Uiso 1 1 calc R U . . .
H21C_1 H 0.553608 0.211791 0.685885 0.057 Uiso 1 1 calc R U . . .
C22_1 C 0.63310(19) 0.11198(12) 0.83474(11) 0.0371(4) Uani 1 1 d . . . . .
H22A_1 H 0.645377 0.152268 0.849869 0.056 Uiso 1 1 calc R U . . .
H22B_1 H 0.670232 0.060668 0.871969 0.056 Uiso 1 1 calc R U . . .
H22C_1 H 0.545232 0.110060 0.833819 0.056 Uiso 1 1 calc R U . . .
C23_1 C 1.25656(16) 0.20571(11) 0.58029(10) 0.0321(4) Uani 1 1 d . . . . .
C24_1 C 1.32771(19) 0.26885(13) 0.55670(12) 0.0410(4) Uani 1 1 d . . . . .
H24_1 H 1.299115 0.313447 0.564902 0.049 Uiso 1 1 calc R U . . .
C25_1 C 1.4442(2) 0.26235(14) 0.52008(13) 0.0477(5) Uani 1 1 d . . . . .
H25_1 H 1.494787 0.303594 0.503333 0.057 Uiso 1 1 calc R U . . .
C26_1 C 1.48633(18) 0.19583(15) 0.50808(12) 0.0470(5) Uani 1 1 d . . . . .
H26_1 H 1.564820 0.193204 0.483698 0.056 Uiso 1 1 calc R U . . .
C27_1 C 1.41332(18) 0.13224(14) 0.53186(11) 0.0409(4) Uani 1 1 d . . . . .
H27_1 H 1.440991 0.087658 0.523457 0.049 Uiso 1 1 calc R U . . .
C28_1 C 1.29842(16) 0.13928(11) 0.56834(10) 0.0317(4) Uani 1 1 d . . . . .
C29_1 C 0.85808(15) 0.18091(10) 0.46500(10) 0.0262(3) Uani 1 1 d . . . . .
C30_1 C 0.82309(17) 0.18723(12) 0.39504(10) 0.0333(4) Uani 1 1 d . . . . .
H30_1 H 0.844909 0.146132 0.380576 0.040 Uiso 1 1 calc R U . . .
C31_1 C 0.75292(18) 0.25891(12) 0.34701(11) 0.0372(4) Uani 1 1 d . . . . .
H31_1 H 0.727386 0.265579 0.299358 0.045 Uiso 1 1 calc R U . . .
C32_1 C 0.72059(17) 0.32002(11) 0.36851(11) 0.0356(4) Uani 1 1 d . . . . .
H32_1 H 0.673183 0.366561 0.335365 0.043 Uiso 1 1 calc R U . . .
C33_1 C 0.75780(16) 0.31315(10) 0.43904(11) 0.0307(4) Uani 1 1 d . . . . .
H33_1 H 0.737724 0.354430 0.453378 0.037 Uiso 1 1 calc R U . . .
C34_1 C 0.82578(15) 0.24214(10) 0.48643(9) 0.0257(3) Uani 1 1 d . . . . .
C4_1 C 1.03275(16) 0.14207(10) 0.80582(10) 0.0274(3) Uani 1 1 d . . . . .
H4_1 H 0.989623 0.160719 0.757038 0.033 Uiso 1 1 calc R U . . .
N1_1 N 1.07320(13) 0.05614(8) 0.83249(8) 0.0263(3) Uani 1 1 d . . . . .
Ni1_2 Ni 0.39247(2) 0.55315(2) 0.19579(2) 0.01827(7) Uani 1 1 d . . . . .
C1_2 C 0.57103(14) 0.52232(9) 0.20722(9) 0.0213(3) Uani 1 1 d . . . . .
O1_2 O 0.45561(10) 0.71799(6) 0.11280(6) 0.0243(2) Uani 1 1 d . . . . .
B1_2 B 0.42890(15) 0.64988(10) 0.10499(10) 0.0208(3) Uani 1 1 d . . . . .
N2_2 N 0.64906(12) 0.48504(8) 0.17061(8) 0.0240(3) Uani 1 1 d . . . . .
O2_2 O 0.45974(10) 0.66547(6) 0.02549(6) 0.0234(2) Uani 1 1 d . . . . .
C2_2 C 0.77268(15) 0.51128(10) 0.23801(10) 0.0288(3) Uani 1 1 d . . . . .
B2_2 B 0.24575(16) 0.60314(10) 0.13713(10) 0.0204(3) Uani 1 1 d . . . . .
N3_2 N 0.26533(12) 0.40677(7) 0.29801(7) 0.0203(2) Uani 1 1 d . . . . .
O3_2 O 0.21209(10) 0.57550(7) 0.08459(7) 0.0272(2) Uani 1 1 d . . . . .
C3_2 C 0.77344(15) 0.47758(11) 0.18951(10) 0.0294(3) Uani 1 1 d . . . . .
N4_2 N 0.22397(12) 0.49590(7) 0.33985(7) 0.0203(2) Uani 1 1 d . . . . .
O4_2 O 0.14455(10) 0.65785(7) 0.14211(7) 0.0264(2) Uani 1 1 d . . . . .
C5_2 C 0.6192(2) 0.53419(15) 0.38023(12) 0.0471(5) Uani 1 1 d . . . . .
H5A_2 H 0.707061 0.523112 0.388945 0.071 Uiso 1 1 calc R U . . .
H5B_2 H 0.583318 0.484588 0.399320 0.071 Uiso 1 1 calc R U . . .
H5C_2 H 0.579573 0.563609 0.407771 0.071 Uiso 1 1 calc R U . . .
C6_2 C 0.6525(2) 0.66439(13) 0.25814(15) 0.0485(5) Uani 1 1 d . . . . .
H6A_2 H 0.641844 0.692172 0.202411 0.073 Uiso 1 1 calc R U . . .
H6B_2 H 0.739793 0.655694 0.267919 0.073 Uiso 1 1 calc R U . . .
H6C_2 H 0.609024 0.696065 0.282424 0.073 Uiso 1 1 calc R U . . .
C7_2 C 0.88141(18) 0.51533(13) 0.27767(12) 0.0413(5) Uani 1 1 d . . . . .
H7A_2 H 0.957645 0.498502 0.256173 0.062 Uiso 1 1 calc R U . . .
H7B_2 H 0.873363 0.480607 0.333167 0.062 Uiso 1 1 calc R U . . .
H7C_2 H 0.882856 0.569472 0.269087 0.062 Uiso 1 1 calc R U . . .
C8_2 C 0.88167(17) 0.43306(15) 0.16615(12) 0.0420(5) Uani 1 1 d . . . . .
H8A_2 H 0.869681 0.377206 0.189549 0.063 Uiso 1 1 calc R U . . .
H8B_2 H 0.957129 0.439036 0.184000 0.063 Uiso 1 1 calc R U . . .
H8C_2 H 0.887848 0.454284 0.109859 0.063 Uiso 1 1 calc R U . . .
C9_2 C 0.60415(15) 0.46762(10) 0.11060(9) 0.0257(3) Uani 1 1 d . . . . .
H9_2 H 0.513697 0.483014 0.109078 0.031 Uiso 1 1 calc R U . . .
C10_2 C 0.62413(17) 0.37869(11) 0.13122(11) 0.0330(4) Uani 1 1 d . . . . .
H10A_2 H 0.580566 0.369564 0.095578 0.049 Uiso 1 1 calc R U . . .
H10B_2 H 0.592643 0.347871 0.184167 0.049 Uiso 1 1 calc R U . . .
H10C_2 H 0.711775 0.362622 0.126912 0.049 Uiso 1 1 calc R U . . .
C11_2 C 0.65940(16) 0.51855(11) 0.02874(10) 0.0308(4) Uani 1 1 d . . . . .
H11A_2 H 0.622133 0.509487 -0.009257 0.046 Uiso 1 1 calc R U . . .
H11B_2 H 0.748019 0.504044 0.027137 0.046 Uiso 1 1 calc R U . . .
H11C_2 H 0.642925 0.574240 0.016688 0.046 Uiso 1 1 calc R U . . .
C12_2 C 0.29390(13) 0.48055(9) 0.28375(9) 0.0196(3) Uani 1 1 d . . . . .
C13_2 C 0.17921(14) 0.37653(9) 0.36206(9) 0.0227(3) Uani 1 1 d . . . . .
C14_2 C 0.15382(14) 0.43231(9) 0.38883(9) 0.0227(3) Uani 1 1 d . . . . .
C15_2 C 0.32447(14) 0.36842(9) 0.24940(9) 0.0232(3) Uani 1 1 d . . . . .
H15_2 H 0.386994 0.402940 0.214296 0.028 Uiso 1 1 calc R U . . .
C16_2 C 0.39547(16) 0.28704(10) 0.29852(11) 0.0292(3) Uani 1 1 d . . . . .
H16A_2 H 0.441726 0.267199 0.264257 0.044 Uiso 1 1 calc R U . . .
H16B_2 H 0.337335 0.250007 0.331835 0.044 Uiso 1 1 calc R U . . .
H16C_2 H 0.452105 0.292608 0.330436 0.044 Uiso 1 1 calc R U . . .
C17_2 C 0.23197(16) 0.36551(11) 0.19639(10) 0.0294(3) Uani 1 1 d . . . . .
H17A_2 H 0.192853 0.418659 0.165333 0.044 Uiso 1 1 calc R U . . .
H17B_2 H 0.169365 0.331397 0.228269 0.044 Uiso 1 1 calc R U . . .
H17C_2 H 0.275497 0.344652 0.162209 0.044 Uiso 1 1 calc R U . . .
C18_2 C 0.12594(17) 0.29824(10) 0.39248(11) 0.0317(4) Uani 1 1 d . . . . .
H18A_2 H 0.087612 0.296337 0.350591 0.048 Uiso 1 1 calc R U . . .
H18B_2 H 0.064443 0.293214 0.434148 0.048 Uiso 1 1 calc R U . . .
H18C_2 H 0.191593 0.254933 0.412205 0.048 Uiso 1 1 calc R U . . .
C19_2 C 0.07015(16) 0.42813(11) 0.45771(10) 0.0299(3) Uani 1 1 d . . . . .
H19A_2 H 0.004033 0.471359 0.440099 0.045 Uiso 1 1 calc R U . . .
H19B_2 H 0.117483 0.432535 0.494801 0.045 Uiso 1 1 calc R U . . .
H19C_2 H 0.035162 0.377815 0.482497 0.045 Uiso 1 1 calc R U . . .
C20_2 C 0.22818(15) 0.57148(9) 0.34442(9) 0.0245(3) Uani 1 1 d . . . . .
H20_2 H 0.285844 0.602581 0.301487 0.029 Uiso 1 1 calc R U . . .
C21_2 C 0.10269(17) 0.62279(10) 0.33076(11) 0.0311(4) Uani 1 1 d . . . . .
H21A_2 H 0.112262 0.673056 0.329633 0.047 Uiso 1 1 calc R U . . .
H21B_2 H 0.043685 0.595244 0.372598 0.047 Uiso 1 1 calc R U . . .
H21C_2 H 0.072937 0.632435 0.281416 0.047 Uiso 1 1 calc R U . . .
C22_2 C 0.2824(2) 0.55659(12) 0.42074(11) 0.0378(4) Uani 1 1 d . . . . .
H22A_2 H 0.355384 0.518339 0.430983 0.057 Uiso 1 1 calc R U . . .
H22B_2 H 0.221262 0.535949 0.463419 0.057 Uiso 1 1 calc R U . . .
H22C_2 H 0.304730 0.606087 0.415878 0.057 Uiso 1 1 calc R U . . .
C23_2 C 0.51241(15) 0.76700(9) 0.04266(10) 0.0248(3) Uani 1 1 d . . . . .
C24_2 C 0.56380(18) 0.83704(11) 0.02276(12) 0.0353(4) Uani 1 1 d . . . . .
H24_2 H 0.562612 0.858137 0.058184 0.042 Uiso 1 1 calc R U . . .
C25_2 C 0.6178(2) 0.87464(11) -0.05367(13) 0.0422(5) Uani 1 1 d . . . . .
H25_2 H 0.653837 0.921811 -0.069298 0.051 Uiso 1 1 calc R U . . .
C26_2 C 0.61902(19) 0.84355(12) -0.10631(12) 0.0399(4) Uani 1 1 d . . . . .
H26_2 H 0.655194 0.870354 -0.156663 0.048 Uiso 1 1 calc R U . . .
C27_2 C 0.56693(17) 0.77253(11) -0.08547(10) 0.0324(4) Uani 1 1 d . . . . .
H27_2 H 0.567587 0.751188 -0.120647 0.039 Uiso 1 1 calc R U . . .
C28_2 C 0.51454(14) 0.73577(9) -0.01009(9) 0.0240(3) Uani 1 1 d . . . . .
C29_2 C 0.09407(14) 0.61102(10) 0.06188(10) 0.0244(3) Uani 1 1 d . . . . .
C30_2 C 0.02049(17) 0.60188(12) 0.01252(12) 0.0365(4) Uani 1 1 d . . . . .
H30_2 H 0.048528 0.568206 -0.010551 0.044 Uiso 1 1 calc R U . . .
C31_2 C -0.09723(17) 0.64524(12) -0.00109(12) 0.0364(4) Uani 1 1 d . . . . .
H31_2 H -0.148487 0.641378 -0.034816 0.044 Uiso 1 1 calc R U . . .
C32_2 C -0.13908(16) 0.69361(11) 0.03435(12) 0.0344(4) Uani 1 1 d . . . . .
H32_2 H -0.218770 0.721166 0.024928 0.041 Uiso 1 1 calc R U . . .
C33_2 C -0.06435(16) 0.70223(11) 0.08427(12) 0.0338(4) Uani 1 1 d . . . . .
H33_2 H -0.092520 0.734990 0.108337 0.041 Uiso 1 1 calc R U . . .
C34_2 C 0.05294(15) 0.66015(10) 0.09638(9) 0.0242(3) Uani 1 1 d . . . . .
C4_2 C 0.59968(17) 0.58374(10) 0.29258(11) 0.0305(4) Uani 1 1 d . . . . .
H4_2 H 0.509242 0.595284 0.286375 0.037 Uiso 1 1 calc R U . . .
N1_2 N 0.64849(12) 0.53845(8) 0.24856(8) 0.0237(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
Ni1_1 B2_1 1.9092(18) . ?
Ni1_1 B1_1 1.9231(19) . ?
Ni1_1 C1_1 1.9393(16) . ?
Ni1_1 C12_1 1.9448(15) . ?
C1_1 N2_1 1.361(2) . ?
C1_1 N1_1 1.364(2) . ?
O1_1 C23_1 1.369(2) . ?
O1_1 B1_1 1.432(2) . ?
B1_1 O2_1 1.423(2) . ?
N2_1 C3_1 1.402(2) . ?
N2_1 C9_1 1.467(2) . ?
O2_1 C28_1 1.381(2) . ?
C2_1 C3_1 1.352(3) . ?
C2_1 N1_1 1.398(2) . ?
C2_1 C7_1 1.499(2) . ?
B2_1 O3_1 1.418(2) . ?
B2_1 O4_1 1.431(2) . ?
N3_1 C12_1 1.3682(19) . ?
N3_1 C13_1 1.398(2) . ?
N3_1 C15_1 1.476(2) . ?
O3_1 C29_1 1.369(2) . ?
C3_1 C8_1 1.493(2) . ?
N4_1 C12_1 1.368(2) . ?
N4_1 C14_1 1.402(2) . ?
N4_1 C20_1 1.471(2) . ?
O4_1 C34_1 1.368(2) . ?
C5_1 C4_1 1.518(3) . ?
C5_1 H5A_1 0.9600 . ?
C5_1 H5B_1 0.9600 . ?
C5_1 H5C_1 0.9600 . ?
C6_1 C4_1 1.527(2) . ?
C6_1 H6A_1 0.9600 . ?
C6_1 H6B_1 0.9600 . ?
C6_1 H6C_1 0.9600 . ?
C7_1 H7A_1 0.9600 . ?
C7_1 H7B_1 0.9600 . ?
C7_1 H7C_1 0.9600 . ?
C8_1 H8A_1 0.9600 . ?
C8_1 H8B_1 0.9600 . ?
C8_1 H8C_1 0.9600 . ?
C9_1 C11_1 1.518(3) . ?
C9_1 C10_1 1.528(3) . ?
C9_1 H9_1 0.9800 . ?
C10_1 H10A_1 0.9600 . ?
C10_1 H10B_1 0.9600 . ?
C10_1 H10C_1 0.9600 . ?
C11_1 H11A_1 0.9600 . ?
C11_1 H11B_1 0.9600 . ?
C11_1 H11C_1 0.9600 . ?
C13_1 C14_1 1.349(2) . ?
C13_1 C18_1 1.494(2) . ?
C14_1 C19_1 1.496(2) . ?
C15_1 C17_1 1.522(3) . ?
C15_1 C16_1 1.523(3) . ?
C15_1 H15_1 0.9800 . ?
C16_1 H16A_1 0.9600 . ?
C16_1 H16B_1 0.9600 . ?
C16_1 H16C_1 0.9600 . ?
C17_1 H17A_1 0.9600 . ?
C17_1 H17B_1 0.9600 . ?
C17_1 H17C_1 0.9600 . ?
C18_1 H18A_1 0.9600 . ?
C18_1 H18B_1 0.9600 . ?
C18_1 H18C_1 0.9600 . ?
C19_1 H19A_1 0.9600 . ?
C19_1 H19B_1 0.9600 . ?
C19_1 H19C_1 0.9600 . ?
C20_1 C21_1 1.520(3) . ?
C20_1 C22_1 1.523(2) . ?
C20_1 H20_1 0.9800 . ?
C21_1 H21A_1 0.9600 . ?
C21_1 H21B_1 0.9600 . ?
C21_1 H21C_1 0.9600 . ?
C22_1 H22A_1 0.9600 . ?
C22_1 H22B_1 0.9600 . ?
C22_1 H22C_1 0.9600 . ?
C23_1 C28_1 1.381(3) . ?
C23_1 C24_1 1.384(3) . ?
C24_1 C25_1 1.392(3) . ?
C24_1 H24_1 0.9300 . ?
C25_1 C26_1 1.384(4) . ?
C25_1 H25_1 0.9300 . ?
C26_1 C27_1 1.403(3) . ?
C26_1 H26_1 0.9300 . ?
C27_1 C28_1 1.379(3) . ?
C27_1 H27_1 0.9300 . ?
C29_1 C30_1 1.380(2) . ?
C29_1 C34_1 1.384(2) . ?
C30_1 C31_1 1.401(3) . ?
C30_1 H30_1 0.9300 . ?
C31_1 C32_1 1.383(3) . ?
C31_1 H31_1 0.9300 . ?
C32_1 C33_1 1.396(3) . ?
C32_1 H32_1 0.9300 . ?
C33_1 C34_1 1.379(2) . ?
C33_1 H33_1 0.9300 . ?
C4_1 N1_1 1.471(2) . ?
C4_1 H4_1 0.9800 . ?
Ni1_2 B1_2 1.9102(17) . ?
Ni1_2 B2_2 1.9122(17) . ?
Ni1_2 C12_2 1.9395(15) . ?
Ni1_2 C1_2 1.9426(15) . ?
C1_2 N2_2 1.361(2) . ?
C1_2 N1_2 1.3662(19) . ?
O1_2 C23_2 1.3707(19) . ?
O1_2 B1_2 1.4338(19) . ?
B1_2 O2_2 1.422(2) . ?
N2_2 C3_2 1.404(2) . ?
N2_2 C9_2 1.478(2) . ?
O2_2 C28_2 1.3734(19) . ?
C2_2 C3_2 1.345(3) . ?
C2_2 N1_2 1.395(2) . ?
C2_2 C7_2 1.499(2) . ?
B2_2 O4_2 1.419(2) . ?
B2_2 O3_2 1.4278(19) . ?
N3_2 C12_2 1.3668(19) . ?
N3_2 C13_2 1.3999(19) . ?
N3_2 C15_2 1.468(2) . ?
O3_2 C29_2 1.3696(19) . ?
C3_2 C8_2 1.492(3) . ?
N4_2 C12_2 1.362(2) . ?
N4_2 C14_2 1.4038(19) . ?
N4_2 C20_2 1.4770(19) . ?
O4_2 C34_2 1.3774(18) . ?
C5_2 C4_2 1.521(3) . ?
C5_2 H5A_2 0.9600 . ?
C5_2 H5B_2 0.9600 . ?
C5_2 H5C_2 0.9600 . ?
C6_2 C4_2 1.525(3) . ?
C6_2 H6A_2 0.9600 . ?
C6_2 H6B_2 0.9600 . ?
C6_2 H6C_2 0.9600 . ?
C7_2 H7A_2 0.9600 . ?
C7_2 H7B_2 0.9600 . ?
C7_2 H7C_2 0.9600 . ?
C8_2 H8A_2 0.9600 . ?
C8_2 H8B_2 0.9600 . ?
C8_2 H8C_2 0.9600 . ?
C9_2 C11_2 1.521(2) . ?
C9_2 C10_2 1.525(2) . ?
C9_2 H9_2 0.9800 . ?
C10_2 H10A_2 0.9600 . ?
C10_2 H10B_2 0.9600 . ?
C10_2 H10C_2 0.9600 . ?
C11_2 H11A_2 0.9600 . ?
C11_2 H11B_2 0.9600 . ?
C11_2 H11C_2 0.9600 . ?
C13_2 C14_2 1.353(2) . ?
C13_2 C18_2 1.496(2) . ?
C14_2 C19_2 1.493(2) . ?
C15_2 C16_2 1.523(2) . ?
C15_2 C17_2 1.526(2) . ?
C15_2 H15_2 0.9800 . ?
C16_2 H16A_2 0.9600 . ?
C16_2 H16B_2 0.9600 . ?
C16_2 H16C_2 0.9600 . ?
C17_2 H17A_2 0.9600 . ?
C17_2 H17B_2 0.9600 . ?
C17_2 H17C_2 0.9600 . ?
C18_2 H18A_2 0.9600 . ?
C18_2 H18B_2 0.9600 . ?
C18_2 H18C_2 0.9600 . ?
C19_2 H19A_2 0.9600 . ?
C19_2 H19B_2 0.9600 . ?
C19_2 H19C_2 0.9600 . ?
C20_2 C21_2 1.521(2) . ?
C20_2 C22_2 1.524(2) . ?
C20_2 H20_2 0.9800 . ?
C21_2 H21A_2 0.9600 . ?
C21_2 H21B_2 0.9600 . ?
C21_2 H21C_2 0.9600 . ?
C22_2 H22A_2 0.9600 . ?
C22_2 H22B_2 0.9600 . ?
C22_2 H22C_2 0.9600 . ?
C23_2 C24_2 1.381(2) . ?
C23_2 C28_2 1.382(2) . ?
C24_2 C25_2 1.402(3) . ?
C24_2 H24_2 0.9300 . ?
C25_2 C26_2 1.379(3) . ?
C25_2 H25_2 0.9300 . ?
C26_2 C27_2 1.398(3) . ?
C26_2 H26_2 0.9300 . ?
C27_2 C28_2 1.378(2) . ?
C27_2 H27_2 0.9300 . ?
C29_2 C34_2 1.369(2) . ?
C29_2 C30_2 1.384(2) . ?
C30_2 C31_2 1.391(3) . ?
C30_2 H30_2 0.9300 . ?
C31_2 C32_2 1.372(3) . ?
C31_2 H31_2 0.9300 . ?
C32_2 C33_2 1.396(3) . ?
C32_2 H32_2 0.9300 . ?
C33_2 C34_2 1.378(2) . ?
C33_2 H33_2 0.9300 . ?
C4_2 N1_2 1.468(2) . ?
C4_2 H4_2 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
B2_1 Ni1_1 B1_1 68.45(7) . . ?
B2_1 Ni1_1 C1_1 161.52(7) . . ?
B1_1 Ni1_1 C1_1 94.21(7) . . ?
B2_1 Ni1_1 C12_1 85.63(7) . . ?
B1_1 Ni1_1 C12_1 153.68(7) . . ?
C1_1 Ni1_1 C12_1 112.04(6) . . ?
N2_1 C1_1 N1_1 103.89(13) . . ?
N2_1 C1_1 Ni1_1 129.79(11) . . ?
N1_1 C1_1 Ni1_1 126.12(12) . . ?
C23_1 O1_1 B1_1 107.17(14) . . ?
O2_1 B1_1 O1_1 107.18(14) . . ?
O2_1 B1_1 Ni1_1 125.74(13) . . ?
O1_1 B1_1 Ni1_1 126.78(13) . . ?
C1_1 N2_1 C3_1 111.59(13) . . ?
C1_1 N2_1 C9_1 120.79(13) . . ?
C3_1 N2_1 C9_1 127.01(14) . . ?
C28_1 O2_1 B1_1 106.71(14) . . ?
C3_1 C2_1 N1_1 106.57(14) . . ?
C3_1 C2_1 C7_1 128.10(17) . . ?
N1_1 C2_1 C7_1 125.32(17) . . ?
O3_1 B2_1 O4_1 107.54(13) . . ?
O3_1 B2_1 Ni1_1 127.29(12) . . ?
O4_1 B2_1 Ni1_1 123.95(12) . . ?
C12_1 N3_1 C13_1 111.32(13) . . ?
C12_1 N3_1 C15_1 121.21(13) . . ?
C13_1 N3_1 C15_1 127.46(13) . . ?
C29_1 O3_1 B2_1 106.61(13) . . ?
C2_1 C3_1 N2_1 106.37(14) . . ?
C2_1 C3_1 C8_1 128.74(16) . . ?
N2_1 C3_1 C8_1 124.88(16) . . ?
C12_1 N4_1 C14_1 111.52(13) . . ?
C12_1 N4_1 C20_1 120.56(12) . . ?
C14_1 N4_1 C20_1 127.57(13) . . ?
C34_1 O4_1 B2_1 106.55(12) . . ?
C4_1 C5_1 H5A_1 109.5 . . ?
C4_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
C4_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
C4_1 C6_1 H6A_1 109.5 . . ?
C4_1 C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
C4_1 C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
C2_1 C7_1 H7A_1 109.5 . . ?
C2_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C2_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C3_1 C8_1 H8A_1 109.5 . . ?
C3_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C3_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
N2_1 C9_1 C11_1 113.79(16) . . ?
N2_1 C9_1 C10_1 109.52(14) . . ?
C11_1 C9_1 C10_1 113.10(17) . . ?
N2_1 C9_1 H9_1 106.6 . . ?
C11_1 C9_1 H9_1 106.6 . . ?
C10_1 C9_1 H9_1 106.6 . . ?
C9_1 C10_1 H10A_1 109.5 . . ?
C9_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C9_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
C9_1 C11_1 H11A_1 109.5 . . ?
C9_1 C11_1 H11B_1 109.5 . . ?
H11A_1 C11_1 H11B_1 109.5 . . ?
C9_1 C11_1 H11C_1 109.5 . . ?
H11A_1 C11_1 H11C_1 109.5 . . ?
H11B_1 C11_1 H11C_1 109.5 . . ?
N4_1 C12_1 N3_1 103.80(12) . . ?
N4_1 C12_1 Ni1_1 128.29(11) . . ?
N3_1 C12_1 Ni1_1 127.42(11) . . ?
C14_1 C13_1 N3_1 106.98(13) . . ?
C14_1 C13_1 C18_1 128.20(15) . . ?
N3_1 C13_1 C18_1 124.78(15) . . ?
C13_1 C14_1 N4_1 106.38(14) . . ?
C13_1 C14_1 C19_1 128.07(15) . . ?
N4_1 C14_1 C19_1 125.47(15) . . ?
N3_1 C15_1 C17_1 113.45(15) . . ?
N3_1 C15_1 C16_1 110.51(15) . . ?
C17_1 C15_1 C16_1 112.09(15) . . ?
N3_1 C15_1 H15_1 106.8 . . ?
C17_1 C15_1 H15_1 106.8 . . ?
C16_1 C15_1 H15_1 106.8 . . ?
C15_1 C16_1 H16A_1 109.5 . . ?
C15_1 C16_1 H16B_1 109.5 . . ?
H16A_1 C16_1 H16B_1 109.5 . . ?
C15_1 C16_1 H16C_1 109.5 . . ?
H16A_1 C16_1 H16C_1 109.5 . . ?
H16B_1 C16_1 H16C_1 109.5 . . ?
C15_1 C17_1 H17A_1 109.5 . . ?
C15_1 C17_1 H17B_1 109.5 . . ?
H17A_1 C17_1 H17B_1 109.5 . . ?
C15_1 C17_1 H17C_1 109.5 . . ?
H17A_1 C17_1 H17C_1 109.5 . . ?
H17B_1 C17_1 H17C_1 109.5 . . ?
C13_1 C18_1 H18A_1 109.5 . . ?
C13_1 C18_1 H18B_1 109.5 . . ?
H18A_1 C18_1 H18B_1 109.5 . . ?
C13_1 C18_1 H18C_1 109.5 . . ?
H18A_1 C18_1 H18C_1 109.5 . . ?
H18B_1 C18_1 H18C_1 109.5 . . ?
C14_1 C19_1 H19A_1 109.5 . . ?
C14_1 C19_1 H19B_1 109.5 . . ?
H19A_1 C19_1 H19B_1 109.5 . . ?
C14_1 C19_1 H19C_1 109.5 . . ?
H19A_1 C19_1 H19C_1 109.5 . . ?
H19B_1 C19_1 H19C_1 109.5 . . ?
N4_1 C20_1 C21_1 111.91(14) . . ?
N4_1 C20_1 C22_1 112.68(14) . . ?
C21_1 C20_1 C22_1 111.51(15) . . ?
N4_1 C20_1 H20_1 106.8 . . ?
C21_1 C20_1 H20_1 106.8 . . ?
C22_1 C20_1 H20_1 106.8 . . ?
C20_1 C21_1 H21A_1 109.5 . . ?
C20_1 C21_1 H21B_1 109.5 . . ?
H21A_1 C21_1 H21B_1 109.5 . . ?
C20_1 C21_1 H21C_1 109.5 . . ?
H21A_1 C21_1 H21C_1 109.5 . . ?
H21B_1 C21_1 H21C_1 109.5 . . ?
C20_1 C22_1 H22A_1 109.5 . . ?
C20_1 C22_1 H22B_1 109.5 . . ?
H22A_1 C22_1 H22B_1 109.5 . . ?
C20_1 C22_1 H22C_1 109.5 . . ?
H22A_1 C22_1 H22C_1 109.5 . . ?
H22B_1 C22_1 H22C_1 109.5 . . ?
O1_1 C23_1 C28_1 109.29(15) . . ?
O1_1 C23_1 C24_1 128.75(19) . . ?
C28_1 C23_1 C24_1 121.95(18) . . ?
C23_1 C24_1 C25_1 116.7(2) . . ?
C23_1 C24_1 H24_1 121.6 . . ?
C25_1 C24_1 H24_1 121.6 . . ?
C26_1 C25_1 C24_1 121.38(19) . . ?
C26_1 C25_1 H25_1 119.3 . . ?
C24_1 C25_1 H25_1 119.3 . . ?
C25_1 C26_1 C27_1 121.50(19) . . ?
C25_1 C26_1 H26_1 119.3 . . ?
C27_1 C26_1 H26_1 119.3 . . ?
C28_1 C27_1 C26_1 116.5(2) . . ?
C28_1 C27_1 H27_1 121.7 . . ?
C26_1 C27_1 H27_1 121.7 . . ?
C27_1 C28_1 O2_1 128.48(19) . . ?
C27_1 C28_1 C23_1 121.90(17) . . ?
O2_1 C28_1 C23_1 109.62(15) . . ?
O3_1 C29_1 C30_1 128.47(16) . . ?
O3_1 C29_1 C34_1 109.73(14) . . ?
C30_1 C29_1 C34_1 121.80(16) . . ?
C29_1 C30_1 C31_1 116.37(18) . . ?
C29_1 C30_1 H30_1 121.8 . . ?
C31_1 C30_1 H30_1 121.8 . . ?
C32_1 C31_1 C30_1 121.79(17) . . ?
C32_1 C31_1 H31_1 119.1 . . ?
C30_1 C31_1 H31_1 119.1 . . ?
C31_1 C32_1 C33_1 121.22(17) . . ?
C31_1 C32_1 H32_1 119.4 . . ?
C33_1 C32_1 H32_1 119.4 . . ?
C34_1 C33_1 C32_1 116.71(17) . . ?
C34_1 C33_1 H33_1 121.6 . . ?
C32_1 C33_1 H33_1 121.6 . . ?
O4_1 C34_1 C33_1 128.60(16) . . ?
O4_1 C34_1 C29_1 109.29(14) . . ?
C33_1 C34_1 C29_1 122.11(16) . . ?
N1_1 C4_1 C5_1 111.81(14) . . ?
N1_1 C4_1 C6_1 111.85(14) . . ?
C5_1 C4_1 C6_1 113.10(14) . . ?
N1_1 C4_1 H4_1 106.5 . . ?
C5_1 C4_1 H4_1 106.5 . . ?
C6_1 C4_1 H4_1 106.5 . . ?
C1_1 N1_1 C2_1 111.57(14) . . ?
C1_1 N1_1 C4_1 120.91(13) . . ?
C2_1 N1_1 C4_1 127.49(14) . . ?
B1_2 Ni1_2 B2_2 70.23(7) . . ?
B1_2 Ni1_2 C12_2 157.61(7) . . ?
B2_2 Ni1_2 C12_2 90.62(7) . . ?
B1_2 Ni1_2 C1_2 88.59(7) . . ?
B2_2 Ni1_2 C1_2 154.32(7) . . ?
C12_2 Ni1_2 C1_2 112.66(6) . . ?
N2_2 C1_2 N1_2 104.18(13) . . ?
N2_2 C1_2 Ni1_2 127.47(11) . . ?
N1_2 C1_2 Ni1_2 128.17(12) . . ?
C23_2 O1_2 B1_2 106.45(12) . . ?
O2_2 B1_2 O1_2 107.19(13) . . ?
O2_2 B1_2 Ni1_2 130.87(12) . . ?
O1_2 B1_2 Ni1_2 120.75(12) . . ?
C1_2 N2_2 C3_2 111.04(13) . . ?
C1_2 N2_2 C9_2 121.33(13) . . ?
C3_2 N2_2 C9_2 127.04(14) . . ?
C28_2 O2_2 B1_2 106.95(12) . . ?
C3_2 C2_2 N1_2 106.74(13) . . ?
C3_2 C2_2 C7_2 127.57(17) . . ?
N1_2 C2_2 C7_2 125.60(17) . . ?
O4_2 B2_2 O3_2 106.97(12) . . ?
O4_2 B2_2 Ni1_2 132.81(12) . . ?
O3_2 B2_2 Ni1_2 119.44(11) . . ?
C12_2 N3_2 C13_2 111.63(13) . . ?
C12_2 N3_2 C15_2 120.42(12) . . ?
C13_2 N3_2 C15_2 127.94(12) . . ?
C29_2 O3_2 B2_2 106.88(12) . . ?
C2_2 C3_2 N2_2 106.75(15) . . ?
C2_2 C3_2 C8_2 127.49(15) . . ?
N2_2 C3_2 C8_2 125.48(17) . . ?
C12_2 N4_2 C14_2 111.45(12) . . ?
C12_2 N4_2 C20_2 120.91(12) . . ?
C14_2 N4_2 C20_2 127.64(13) . . ?
C34_2 O4_2 B2_2 107.02(12) . . ?
C4_2 C5_2 H5A_2 109.5 . . ?
C4_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
C4_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
C4_2 C6_2 H6A_2 109.5 . . ?
C4_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
C4_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
C2_2 C7_2 H7A_2 109.5 . . ?
C2_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C2_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C3_2 C8_2 H8A_2 109.5 . . ?
C3_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C3_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
N2_2 C9_2 C11_2 111.80(13) . . ?
N2_2 C9_2 C10_2 113.07(13) . . ?
C11_2 C9_2 C10_2 111.34(14) . . ?
N2_2 C9_2 H9_2 106.7 . . ?
C11_2 C9_2 H9_2 106.7 . . ?
C10_2 C9_2 H9_2 106.7 . . ?
C9_2 C10_2 H10A_2 109.5 . . ?
C9_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
C9_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
C9_2 C11_2 H11A_2 109.5 . . ?
C9_2 C11_2 H11B_2 109.5 . . ?
H11A_2 C11_2 H11B_2 109.5 . . ?
C9_2 C11_2 H11C_2 109.5 . . ?
H11A_2 C11_2 H11C_2 109.5 . . ?
H11B_2 C11_2 H11C_2 109.5 . . ?
N4_2 C12_2 N3_2 103.91(12) . . ?
N4_2 C12_2 Ni1_2 127.49(11) . . ?
N3_2 C12_2 Ni1_2 128.11(11) . . ?
C14_2 C13_2 N3_2 106.41(13) . . ?
C14_2 C13_2 C18_2 127.98(15) . . ?
N3_2 C13_2 C18_2 125.61(14) . . ?
C13_2 C14_2 N4_2 106.60(13) . . ?
C13_2 C14_2 C19_2 127.76(14) . . ?
N4_2 C14_2 C19_2 125.63(14) . . ?
N3_2 C15_2 C16_2 111.98(13) . . ?
N3_2 C15_2 C17_2 111.95(13) . . ?
C16_2 C15_2 C17_2 113.24(13) . . ?
N3_2 C15_2 H15_2 106.4 . . ?
C16_2 C15_2 H15_2 106.4 . . ?
C17_2 C15_2 H15_2 106.4 . . ?
C15_2 C16_2 H16A_2 109.5 . . ?
C15_2 C16_2 H16B_2 109.5 . . ?
H16A_2 C16_2 H16B_2 109.5 . . ?
C15_2 C16_2 H16C_2 109.5 . . ?
H16A_2 C16_2 H16C_2 109.5 . . ?
H16B_2 C16_2 H16C_2 109.5 . . ?
C15_2 C17_2 H17A_2 109.5 . . ?
C15_2 C17_2 H17B_2 109.5 . . ?
H17A_2 C17_2 H17B_2 109.5 . . ?
C15_2 C17_2 H17C_2 109.5 . . ?
H17A_2 C17_2 H17C_2 109.5 . . ?
H17B_2 C17_2 H17C_2 109.5 . . ?
C13_2 C18_2 H18A_2 109.5 . . ?
C13_2 C18_2 H18B_2 109.5 . . ?
H18A_2 C18_2 H18B_2 109.5 . . ?
C13_2 C18_2 H18C_2 109.5 . . ?
H18A_2 C18_2 H18C_2 109.5 . . ?
H18B_2 C18_2 H18C_2 109.5 . . ?
C14_2 C19_2 H19A_2 109.5 . . ?
C14_2 C19_2 H19B_2 109.5 . . ?
H19A_2 C19_2 H19B_2 109.5 . . ?
C14_2 C19_2 H19C_2 109.5 . . ?
H19A_2 C19_2 H19C_2 109.5 . . ?
H19B_2 C19_2 H19C_2 109.5 . . ?
N4_2 C20_2 C21_2 112.88(13) . . ?
N4_2 C20_2 C22_2 111.82(14) . . ?
C21_2 C20_2 C22_2 111.86(15) . . ?
N4_2 C20_2 H20_2 106.6 . . ?
C21_2 C20_2 H20_2 106.6 . . ?
C22_2 C20_2 H20_2 106.6 . . ?
C20_2 C21_2 H21A_2 109.5 . . ?
C20_2 C21_2 H21B_2 109.5 . . ?
H21A_2 C21_2 H21B_2 109.5 . . ?
C20_2 C21_2 H21C_2 109.5 . . ?
H21A_2 C21_2 H21C_2 109.5 . . ?
H21B_2 C21_2 H21C_2 109.5 . . ?
C20_2 C22_2 H22A_2 109.5 . . ?
C20_2 C22_2 H22B_2 109.5 . . ?
H22A_2 C22_2 H22B_2 109.5 . . ?
C20_2 C22_2 H22C_2 109.5 . . ?
H22A_2 C22_2 H22C_2 109.5 . . ?
H22B_2 C22_2 H22C_2 109.5 . . ?
O1_2 C23_2 C24_2 128.67(16) . . ?
O1_2 C23_2 C28_2 109.71(13) . . ?
C24_2 C23_2 C28_2 121.61(16) . . ?
C23_2 C24_2 C25_2 116.45(18) . . ?
C23_2 C24_2 H24_2 121.8 . . ?
C25_2 C24_2 H24_2 121.8 . . ?
C26_2 C25_2 C24_2 121.75(17) . . ?
C26_2 C25_2 H25_2 119.1 . . ?
C24_2 C25_2 H25_2 119.1 . . ?
C25_2 C26_2 C27_2 121.29(17) . . ?
C25_2 C26_2 H26_2 119.4 . . ?
C27_2 C26_2 H26_2 119.4 . . ?
C28_2 C27_2 C26_2 116.56(17) . . ?
C28_2 C27_2 H27_2 121.7 . . ?
C26_2 C27_2 H27_2 121.7 . . ?
O2_2 C28_2 C27_2 128.36(16) . . ?
O2_2 C28_2 C23_2 109.30(13) . . ?
C27_2 C28_2 C23_2 122.34(15) . . ?
C34_2 C29_2 O3_2 109.76(13) . . ?
C34_2 C29_2 C30_2 121.67(16) . . ?
O3_2 C29_2 C30_2 128.57(16) . . ?
C29_2 C30_2 C31_2 117.12(17) . . ?
C29_2 C30_2 H30_2 121.4 . . ?
C31_2 C30_2 H30_2 121.4 . . ?
C32_2 C31_2 C30_2 121.18(16) . . ?
C32_2 C31_2 H31_2 119.4 . . ?
C30_2 C31_2 H31_2 119.4 . . ?
C31_2 C32_2 C33_2 121.28(17) . . ?
C31_2 C32_2 H32_2 119.4 . . ?
C33_2 C32_2 H32_2 119.4 . . ?
C34_2 C33_2 C32_2 117.17(17) . . ?
C34_2 C33_2 H33_2 121.4 . . ?
C32_2 C33_2 H33_2 121.4 . . ?
C29_2 C34_2 O4_2 109.33(14) . . ?
C29_2 C34_2 C33_2 121.57(15) . . ?
O4_2 C34_2 C33_2 129.10(15) . . ?
N1_2 C4_2 C5_2 111.63(15) . . ?
N1_2 C4_2 C6_2 111.49(17) . . ?
C5_2 C4_2 C6_2 112.55(16) . . ?
N1_2 C4_2 H4_2 106.9 . . ?
C5_2 C4_2 H4_2 106.9 . . ?
C6_2 C4_2 H4_2 106.9 . . ?
C1_2 N1_2 C2_2 111.29(14) . . ?
C1_2 N1_2 C4_2 120.82(14) . . ?
C2_2 N1_2 C4_2 127.76(13) . . ?

_refine_diff_density_max         0.508
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.052



####################################################################### 
# 
# 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_compound_2c
_database_code_depnum_ccdc_archive 'CCDC 2202541'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-08-20 deposited with the CCDC.	2023-01-27 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         'C26 H48 B2 N4 Ni O4'
_chemical_formula_sum            'C26 H48 B2 N4 Ni O4'
_chemical_formula_weight         561.01

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'
Ni Ni -3.0029 0.5091 '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                   10.2981(2)
_cell_length_b                   17.9201(2)
_cell_length_c                   18.0389(3)
_cell_angle_alpha                116.089(2)
_cell_angle_beta                 93.6880(10)
_cell_angle_gamma                93.5090(10)
_cell_volume                     2968.67(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    99.9(7)
_cell_measurement_reflns_used    32027
_cell_measurement_theta_min      2.7950
_cell_measurement_theta_max      77.3170

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.333
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.229
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.49a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      99.9(7)
_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_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61400
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.742
_diffrn_reflns_theta_max         74.503
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12093
_reflns_number_gt                10886
_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_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (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)+(0.0725P)²+1.4337P] 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         12093
_refine_ls_number_parameters     750
_refine_ls_number_restraints     240
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1246
_refine_ls_wR_factor_gt          0.1212
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.020
_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
Ni1 Ni 0.90336(2) 0.25922(2) 0.61074(2) 0.02477(8) Uani 1 1 d . . . . .
C1 C 0.84893(15) 0.21732(9) 0.49412(10) 0.0253(3) Uani 1 1 d . . . . .
N1 N 0.92244(12) 0.22351(8) 0.43618(9) 0.0256(3) Uani 1 1 d . . . . .
B1 B 0.86759(19) 0.36980(12) 0.62676(13) 0.0307(4) Uani 1 1 d . . . . .
O1 O 0.74005(12) 0.39243(8) 0.63873(10) 0.0416(3) Uani 1 1 d . . . . .
Ni2 Ni 0.45496(3) 0.73291(2) 0.89826(2) 0.04266(11) Uani 1 1 d . . . . .
C2 C 0.84992(16) 0.19402(10) 0.35866(10) 0.0275(3) Uani 1 1 d . . . . .
N2 N 0.72919(13) 0.18277(8) 0.45052(9) 0.0269(3) Uani 1 1 d . . . . .
B2 B 0.97891(19) 0.34371(12) 0.71877(13) 0.0307(4) Uani 1 1 d . . . . .
O2 O 0.94403(13) 0.43166(8) 0.61808(9) 0.0399(3) Uani 1 1 d . . . . .
O4 O 1.11479(12) 0.36353(8) 0.73371(8) 0.0393(3) Uani 1 1 d . . . . .
C4 C 1.05908(16) 0.26083(12) 0.45974(11) 0.0330(4) Uani 1 1 d . . . . .
H4 H 1.077127 0.278316 0.519368 0.040 Uiso 1 1 calc R U . . .
N4 N 1.03154(12) 0.12405(8) 0.63232(8) 0.0240(3) Uani 1 1 d . . . . .
B4 B 0.3780(2) 0.83701(14) 0.94609(15) 0.0423(5) Uani 1 1 d . . . . .
O3 O 0.92183(13) 0.38502(8) 0.79253(8) 0.0397(3) Uani 1 1 d . . . . .
C3 C 0.72816(16) 0.16904(10) 0.36801(11) 0.0296(3) Uani 1 1 d . . . . .
N3 N 0.85054(12) 0.14721(8) 0.68783(8) 0.0242(3) Uani 1 1 d . . . . .
B3 B 0.2711(2) 0.71428(14) 0.91016(15) 0.0443(5) Uani 1 1 d . . . . .
O7 O 0.33929(15) 0.88346(9) 1.02560(10) 0.0520(4) Uani 1 1 d . . . . .
C7 C 0.90147(17) 0.18560(11) 0.28002(11) 0.0329(4) Uani 1 1 d . . . . .
H7A H 0.830260 0.169275 0.237225 0.049 Uiso 1 1 calc R U . . .
H7B H 0.962156 0.143962 0.263527 0.049 Uiso 1 1 calc R U . . .
H7C H 0.945091 0.238157 0.288819 0.049 Uiso 1 1 calc R U . . .
N7 N 0.69111(15) 0.81961(9) 1.01588(9) 0.0344(3) Uani 1 1 d . . . . .
O6 O 0.15517(14) 0.71132(9) 0.86367(9) 0.0451(3) Uani 1 1 d . . . . .
C6 C 1.15238(18) 0.19630(16) 0.41656(14) 0.0478(5) Uani 1 1 d . . . . .
H6A H 1.240566 0.219227 0.439553 0.072 Uiso 1 1 calc R U . . .
H6B H 1.143716 0.181368 0.358306 0.072 Uiso 1 1 calc R U . . .
H6C H 1.131816 0.147516 0.424537 0.072 Uiso 1 1 calc R U . . .
N6 N 0.50645(15) 0.55312(11) 0.83410(10) 0.0386(3) Uani 1 1 d . . . . .
O5 O 0.24291(16) 0.69034(10) 0.97179(10) 0.0534(4) Uani 1 1 d . . . . .
N5 N 0.39599(13) 0.57528(9) 0.74220(9) 0.0298(3) Uani 1 1 d . . . . .
C5 C 1.0807(2) 0.33931(14) 0.44696(13) 0.0436(5) Uani 1 1 d . . . . .
H5A H 1.169011 0.364105 0.467062 0.065 Uiso 1 1 calc R U . . .
H5B H 1.021177 0.378444 0.476866 0.065 Uiso 1 1 calc R U . . .
H5C H 1.065661 0.324695 0.388928 0.065 Uiso 1 1 calc R U . . .
O8 O 0.36886(16) 0.88274(10) 0.90034(11) 0.0547(4) Uani 1 1 d . . . . .
C8 C 0.61378(18) 0.13097(14) 0.30344(12) 0.0446(5) Uani 1 1 d . . . . .
H8A H 0.537708 0.158239 0.324866 0.067 Uiso 1 1 calc R U . . .
H8B H 0.598231 0.072607 0.288954 0.067 Uiso 1 1 calc R U . . .
H8C H 0.631972 0.137626 0.255033 0.067 Uiso 1 1 calc R U . . .
N8 N 0.71987(17) 0.80733(10) 0.89487(9) 0.0385(4) Uani 1 1 d . . . . .
C9 C 0.61795(16) 0.17225(11) 0.49329(12) 0.0328(4) Uani 1 1 d . . . . .
H9 H 0.653675 0.180798 0.548434 0.039 Uiso 1 1 calc R U . . .
C10 C 0.52562(17) 0.23935(13) 0.50650(13) 0.0397(4) Uani 1 1 d . . . . .
H10A H 0.456086 0.233027 0.536897 0.060 Uiso 1 1 calc R U . . .
H10B H 0.489656 0.233755 0.453661 0.060 Uiso 1 1 calc R U . . .
H10C H 0.572978 0.293523 0.537249 0.060 Uiso 1 1 calc R U . . .
C12 C 0.92939(14) 0.17207(9) 0.64298(9) 0.0232(3) Uani 1 1 d . . . . .
C11 C 0.54641(18) 0.08437(13) 0.45032(15) 0.0433(5) Uani 1 1 d . . . . .
H11A H 0.488524 0.076861 0.486670 0.065 Uiso 1 1 calc R U . . .
H11B H 0.608981 0.043953 0.436982 0.065 Uiso 1 1 calc R U . . .
H11C H 0.496754 0.077090 0.400293 0.065 Uiso 1 1 calc R U . . .
C13 C 0.90198(15) 0.08481(10) 0.70407(10) 0.0260(3) Uani 1 1 d . . . . .
C14 C 1.01661(16) 0.07068(10) 0.66981(10) 0.0266(3) Uani 1 1 d . . . . .
C17 C 0.7401(2) 0.23518(13) 0.81167(13) 0.0457(5) Uani 1 1 d . . . . .
H17A H 0.669760 0.270050 0.827563 0.069 Uiso 1 1 calc R U . . .
H17B H 0.822149 0.269105 0.833072 0.069 Uiso 1 1 calc R U . . .
H17C H 0.732993 0.195365 0.833800 0.069 Uiso 1 1 calc R U . . .
C16 C 0.60917(18) 0.12848(15) 0.67879(15) 0.0456(5) Uani 1 1 d . . . . .
H16A H 0.533753 0.159192 0.688980 0.068 Uiso 1 1 calc R U . . .
H16B H 0.603418 0.090465 0.703123 0.068 Uiso 1 1 calc R U . . .
H16C H 0.612746 0.097651 0.620061 0.068 Uiso 1 1 calc R U . . .
C15 C 0.73268(16) 0.18917(11) 0.71732(11) 0.0321(4) Uani 1 1 d . . . . .
H15 H 0.727865 0.231624 0.697113 0.039 Uiso 1 1 calc R U . . .
C19 C 1.10706(18) 0.00700(11) 0.66516(11) 0.0334(4) Uani 1 1 d . . . . .
H19A H 1.083348 -0.016451 0.701674 0.050 Uiso 1 1 calc R U . . .
H19B H 1.195220 0.033029 0.681535 0.050 Uiso 1 1 calc R U . . .
H19C H 1.100710 -0.036479 0.609300 0.050 Uiso 1 1 calc R U . . .
C18 C 0.83281(18) 0.03866(11) 0.74450(12) 0.0342(4) Uani 1 1 d . . . . .
H18A H 0.889662 0.001750 0.752503 0.051 Uiso 1 1 calc R U . . .
H18B H 0.755367 0.006775 0.709636 0.051 Uiso 1 1 calc R U . . .
H18C H 0.809111 0.077900 0.797238 0.051 Uiso 1 1 calc R U . . .
C20 C 1.14431(15) 0.13798(11) 0.59229(10) 0.0287(3) Uani 1 1 d . . . . .
H20 H 1.118757 0.175205 0.568371 0.034 Uiso 1 1 calc R U . . .
C21 C 1.17794(18) 0.05839(13) 0.52045(11) 0.0375(4) Uani 1 1 d . . . . .
H21A H 1.243123 0.072283 0.491613 0.056 Uiso 1 1 calc R U . . .
H21B H 1.100769 0.030962 0.482940 0.056 Uiso 1 1 calc R U . . .
H21C H 1.211105 0.021834 0.541594 0.056 Uiso 1 1 calc R U . . .
C22 C 1.26096(17) 0.18422(13) 0.65603(12) 0.0382(4) Uani 1 1 d . . . . .
H22A H 1.330864 0.196540 0.629149 0.057 Uiso 1 1 calc R U . . .
H22B H 1.289643 0.149958 0.681236 0.057 Uiso 1 1 calc R U . . .
H22C H 1.235983 0.235353 0.697918 0.057 Uiso 1 1 calc R U . . .
C23 C 0.7324(2) 0.47155(14) 0.63995(19) 0.0561(6) Uani 1 1 d . . . . .
H23A H 0.714426 0.512481 0.694287 0.067 Uiso 1 1 calc R U . . .
H23B H 0.663640 0.468593 0.599121 0.067 Uiso 1 1 calc R U . . .
C24 C 0.8630(2) 0.49461(13) 0.61963(17) 0.0505(5) Uani 1 1 d . . . . .
H24A H 0.855173 0.495380 0.566103 0.061 Uiso 1 1 calc R U . . .
H24B H 0.899713 0.549332 0.661474 0.061 Uiso 1 1 calc R U . . .
C25 C 1.0241(2) 0.42513(14) 0.85934(13) 0.0502(5) Uani 1 1 d . . . . .
H25A H 1.033398 0.393874 0.891365 0.060 Uiso 1 1 calc R U . . .
H25B H 1.005984 0.481407 0.895948 0.060 Uiso 1 1 calc R U . . .
C26 C 1.1464(2) 0.42648(14) 0.81735(13) 0.0473(5) Uani 1 1 d . . . . .
H26A H 1.166929 0.480757 0.818961 0.057 Uiso 1 1 calc R U . . .
H26B H 1.220505 0.413452 0.844003 0.057 Uiso 1 1 calc R U . . .
C27 C 0.45832(17) 0.61589(11) 0.82094(11) 0.0363(4) Uani 1 1 d . . . . .
C28 C 0.40333(17) 0.48896(11) 0.70861(11) 0.0321(4) Uani 1 1 d . . . . .
C29 C 0.47270(18) 0.47527(12) 0.76664(12) 0.0362(4) Uani 1 1 d . . . . .
C30 C 0.33433(19) 0.62142(11) 0.70149(13) 0.0385(4) Uani 1 1 d . . . . .
H30 H 0.336518 0.679393 0.743839 0.046 Uiso 1 1 calc R U . . .
C31 C 0.4115(2) 0.62316(15) 0.63332(15) 0.0503(5) Uani 1 1 d . . . . .
H31A H 0.374049 0.658820 0.612462 0.075 Uiso 1 1 calc R U . . .
H31B H 0.408554 0.567658 0.589116 0.075 Uiso 1 1 calc R U . . .
H31C H 0.500692 0.644096 0.655236 0.075 Uiso 1 1 calc R U . . .
C32 C 0.1908(2) 0.59024(14) 0.67075(15) 0.0496(5) Uani 1 1 d . . . . .
H32A H 0.149661 0.630035 0.657361 0.074 Uiso 1 1 calc R U . . .
H32B H 0.147675 0.583527 0.713382 0.074 Uiso 1 1 calc R U . . .
H32C H 0.184654 0.537534 0.622175 0.074 Uiso 1 1 calc R U . . .
C33 C 0.3384(2) 0.42617(11) 0.62629(12) 0.0426(4) Uani 1 1 d . . . . .
H33A H 0.368071 0.372506 0.613600 0.064 Uiso 1 1 calc R U . . .
H33B H 0.360107 0.442645 0.584290 0.064 Uiso 1 1 calc R U . . .
H33C H 0.245361 0.422972 0.628052 0.064 Uiso 1 1 calc R U . . .
C34 C 0.5101(3) 0.39486(14) 0.76347(15) 0.0514(5) Uani 1 1 d . . . . .
H34A H 0.467733 0.349172 0.713957 0.077 Uiso 1 1 calc R U . . .
H34B H 0.483459 0.389682 0.811166 0.077 Uiso 1 1 calc R U . . .
H34C H 0.603206 0.394006 0.763266 0.077 Uiso 1 1 calc R U . . .
C38 C 0.62959(19) 0.78812(11) 0.93695(11) 0.0367(4) Uani 1 1 d . . . . .
C39 C 0.81774(18) 0.85597(11) 1.02150(11) 0.0341(4) Uani 1 1 d . . . . .
C40 C 0.83606(19) 0.84784(11) 0.94512(11) 0.0355(4) Uani 1 1 d . . . . .
C41 C 0.6255(2) 0.81224(16) 1.08269(14) 0.0501(5) Uani 1 1 d . . . . .
H41 H 0.540477 0.780209 1.057509 0.060 Uiso 1 1 calc R U . . .
C42 C 0.6998(3) 0.7627(2) 1.11904(19) 0.0698(8) Uani 1 1 d . . . . .
H42A H 0.642742 0.743901 1.148769 0.105 Uiso 1 1 calc R U . . .
H42B H 0.773242 0.797697 1.156226 0.105 Uiso 1 1 calc R U . . .
H42C H 0.730228 0.715312 1.074963 0.105 Uiso 1 1 calc R U . . .
C43 C 0.5979(2) 0.89674(19) 1.14902(14) 0.0619(7) Uani 1 1 d . . . . .
H43A H 0.552434 0.889177 1.190420 0.093 Uiso 1 1 calc R U . . .
H43B H 0.544888 0.923622 1.124178 0.093 Uiso 1 1 calc R U . . .
H43C H 0.678959 0.930811 1.174375 0.093 Uiso 1 1 calc R U . . .
C44 C 0.9107(2) 0.89722(15) 1.09834(12) 0.0462(5) Uani 1 1 d . . . . .
H44A H 0.992994 0.913648 1.084986 0.069 Uiso 1 1 calc R U . . .
H44B H 0.923341 0.858879 1.121567 0.069 Uiso 1 1 calc R U . . .
H44C H 0.875485 0.945669 1.137935 0.069 Uiso 1 1 calc R U . . .
C45 C 0.9547(2) 0.87580(13) 0.91717(13) 0.0437(4) Uani 1 1 d . . . . .
H45A H 1.025212 0.894771 0.960745 0.066 Uiso 1 1 calc R U . . .
H45B H 0.936057 0.920639 0.903919 0.066 Uiso 1 1 calc R U . . .
H45C H 0.979285 0.830000 0.868872 0.066 Uiso 1 1 calc R U . . .
C49 C 0.1042(2) 0.68188(16) 0.97275(16) 0.0573(6) Uani 1 1 d . . . . .
H49A H 0.075664 0.730777 1.017204 0.069 Uiso 1 1 calc R U . . .
H49B H 0.076149 0.632884 0.979730 0.069 Uiso 1 1 calc R U . . .
C50 C 0.0508(2) 0.67310(14) 0.88914(16) 0.0513(5) Uani 1 1 d . . . . .
H50A H 0.030063 0.614775 0.849996 0.062 Uiso 1 1 calc R U . . .
H50B H -0.027344 0.701762 0.893558 0.062 Uiso 1 1 calc R U . . .
C51 C 0.3184(2) 0.96526(14) 1.03464(18) 0.0623(7) Uani 1 1 d . . . . .
H51A H 0.389645 1.005733 1.070183 0.075 Uiso 1 1 calc R U . . .
H51B H 0.237160 0.982217 1.058601 0.075 Uiso 1 1 calc R U . . .
C52 C 0.3125(2) 0.95875(15) 0.9484(2) 0.0640(7) Uani 1 1 d . . . . .
H52A H 0.222773 0.956023 0.926670 0.077 Uiso 1 1 calc R U . . .
H52B H 0.362317 1.006323 0.948151 0.077 Uiso 1 1 calc R U . . .
C35_1 C 0.5777(6) 0.5605(4) 0.9139(3) 0.0520(11) Uani 0.682(5) 1 d . U P A 1
H35_1 H 0.545932 0.503029 0.901046 0.062 Uiso 0.682(5) 1 calc R U P A 1
C36_1 C 0.7060(5) 0.5416(4) 0.9095(3) 0.0698(12) Uani 0.682(5) 1 d . U P A 1
H36A_1 H 0.755799 0.575754 0.961956 0.105 Uiso 0.682(5) 1 calc R U P A 1
H36B_1 H 0.742332 0.552248 0.867014 0.105 Uiso 0.682(5) 1 calc R U P A 1
H36C_1 H 0.708900 0.483814 0.896669 0.105 Uiso 0.682(5) 1 calc R U P A 1
C37_1 C 0.4976(8) 0.5945(4) 0.9831(5) 0.0553(14) Uani 0.682(5) 1 d . U P A 1
H37A_1 H 0.544514 0.597551 1.032287 0.083 Uiso 0.682(5) 1 calc R U P A 1
H37B_1 H 0.417605 0.558777 0.970340 0.083 Uiso 0.682(5) 1 calc R U P A 1
H37C_1 H 0.477980 0.649335 0.992205 0.083 Uiso 0.682(5) 1 calc R U P A 1
C35_11 C 0.5852(13) 0.5884(6) 0.9139(8) 0.0406(15) Uani 0.318(5) 1 d . U P A 2
H35_11 H 0.576265 0.648021 0.933150 0.049 Uiso 0.318(5) 1 calc R U P A 2
C36_11 C 0.7170(6) 0.5889(4) 0.9201(4) 0.0341(13) Uani 0.318(5) 1 d . U P A 2
H36A_11 H 0.742978 0.547956 0.868909 0.051 Uiso 0.318(5) 1 calc R U P A 2
H36B_11 H 0.744929 0.575829 0.964454 0.051 Uiso 0.318(5) 1 calc R U P A 2
H36C_11 H 0.756521 0.643161 0.931214 0.051 Uiso 0.318(5) 1 calc R U P A 2
C37_11 C 0.491(2) 0.5671(8) 0.9720(11) 0.053(2) Uani 0.318(5) 1 d . U P A 2
H37A_11 H 0.535538 0.585907 1.026421 0.079 Uiso 0.318(5) 1 calc R U P A 2
H37B_11 H 0.467611 0.507866 0.948060 0.079 Uiso 0.318(5) 1 calc R U P A 2
H37C_11 H 0.412691 0.594861 0.976032 0.079 Uiso 0.318(5) 1 calc R U P A 2
C46_2 C 0.6816(4) 0.7749(2) 0.8048(2) 0.0367(8) Uani 0.682(5) 1 d . U P A 1
H46_2 H 0.587939 0.756061 0.794307 0.044 Uiso 0.682(5) 1 calc R U P A 1
C47_2 C 0.7544(10) 0.7000(8) 0.7566(8) 0.048(2) Uani 0.682(5) 1 d . U P A 1
H47A_2 H 0.721207 0.675113 0.699098 0.071 Uiso 0.682(5) 1 calc R U P A 1
H47B_2 H 0.742110 0.659906 0.778041 0.071 Uiso 0.682(5) 1 calc R U P A 1
H47C_2 H 0.845893 0.717702 0.762307 0.071 Uiso 0.682(5) 1 calc R U P A 1
C48_2 C 0.7033(3) 0.8436(2) 0.77714(18) 0.0441(8) Uani 0.682(5) 1 d . U P A 1
H48A_2 H 0.675768 0.821627 0.718962 0.066 Uiso 0.682(5) 1 calc R U P A 1
H48B_2 H 0.794482 0.863526 0.787298 0.066 Uiso 0.682(5) 1 calc R U P A 1
H48C_2 H 0.653355 0.888860 0.807830 0.066 Uiso 0.682(5) 1 calc R U P A 1
C46_22 C 0.7357(10) 0.7853(6) 0.8040(5) 0.0418(15) Uani 0.318(5) 1 d . U P A 2
H46_22 H 0.811360 0.821697 0.804907 0.050 Uiso 0.318(5) 1 calc R U P A 2
C47_22 C 0.773(2) 0.6982(16) 0.7614(16) 0.036(2) Uani 0.318(5) 1 d . U P A 2
H47A_22 H 0.776876 0.682649 0.703429 0.053 Uiso 0.318(5) 1 calc R U P A 2
H47B_22 H 0.709859 0.660583 0.767861 0.053 Uiso 0.318(5) 1 calc R U P A 2
H47C_22 H 0.857754 0.695453 0.785505 0.053 Uiso 0.318(5) 1 calc R U P A 2
C48_22 C 0.6268(9) 0.8101(5) 0.7720(4) 0.0500(18) Uani 0.318(5) 1 d . U P A 2
H48A_22 H 0.547833 0.783587 0.778971 0.075 Uiso 0.318(5) 1 calc R U P A 2
H48B_22 H 0.631958 0.794057 0.714124 0.075 Uiso 0.318(5) 1 calc R U P A 2
H48C_22 H 0.626631 0.869649 0.801302 0.075 Uiso 0.318(5) 1 calc R U P A 2


_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
Ni1 C12 1.9180(15) . ?
Ni1 C1 1.9265(17) . ?
Ni1 B1 1.9353(19) . ?
Ni1 B2 1.939(2) . ?
C1 N1 1.368(2) . ?
C1 N2 1.370(2) . ?
N1 C2 1.400(2) . ?
N1 C4 1.472(2) . ?
B1 O2 1.391(2) . ?
B1 O1 1.400(2) . ?
O1 C23 1.416(2) . ?
Ni2 B4 1.925(2) . ?
Ni2 C38 1.927(2) . ?
Ni2 B3 1.945(3) . ?
Ni2 C27 1.9459(18) . ?
C2 C3 1.351(2) . ?
C2 C7 1.495(2) . ?
N2 C3 1.397(2) . ?
N2 C9 1.469(2) . ?
B2 O3 1.397(2) . ?
B2 O4 1.401(2) . ?
O2 C24 1.435(2) . ?
O4 C26 1.432(2) . ?
C4 C6 1.519(3) . ?
C4 C5 1.528(3) . ?
C4 H4 0.9800 . ?
N4 C12 1.369(2) . ?
N4 C14 1.400(2) . ?
N4 C20 1.471(2) . ?
B4 O8 1.399(3) . ?
B4 O7 1.404(3) . ?
O3 C25 1.435(3) . ?
C3 C8 1.495(2) . ?
N3 C12 1.367(2) . ?
N3 C13 1.399(2) . ?
N3 C15 1.471(2) . ?
B3 O5 1.396(3) . ?
B3 O6 1.398(3) . ?
O7 C51 1.433(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
N7 C38 1.371(2) . ?
N7 C39 1.399(2) . ?
N7 C41 1.470(3) . ?
O6 C50 1.444(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
N6 C27 1.362(3) . ?
N6 C29 1.393(2) . ?
N6 C35_11 1.455(12) . ?
N6 C35_1 1.521(6) . ?
O5 C49 1.429(3) . ?
N5 C27 1.370(2) . ?
N5 C28 1.401(2) . ?
N5 C30 1.471(2) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
O8 C52 1.438(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
N8 C38 1.357(3) . ?
N8 C40 1.398(2) . ?
N8 C46_2 1.481(4) . ?
N8 C46_22 1.531(8) . ?
C9 C10 1.524(3) . ?
C9 C11 1.528(3) . ?
C9 H9 0.9800 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 C14 1.354(2) . ?
C13 C18 1.499(2) . ?
C14 C19 1.494(2) . ?
C17 C15 1.524(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16 C15 1.528(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C15 H15 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 C22 1.521(2) . ?
C20 C21 1.525(2) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.497(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.515(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C28 C29 1.348(3) . ?
C28 C33 1.493(2) . ?
C29 C34 1.492(3) . ?
C30 C31 1.517(3) . ?
C30 C32 1.525(3) . ?
C30 H30 0.9800 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C39 C40 1.347(3) . ?
C39 C44 1.492(3) . ?
C40 C45 1.492(3) . ?
C41 C43 1.519(4) . ?
C41 C42 1.528(4) . ?
C41 H41 0.9800 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C49 C50 1.509(4) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.504(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C35_1 C36_1 1.382(7) . ?
C35_1 C37_1 1.462(11) . ?
C35_1 H35_1 0.9800 . ?
C36_1 H36A_1 0.9600 . ?
C36_1 H36B_1 0.9600 . ?
C36_1 H36C_1 0.9600 . ?
C37_1 H37A_1 0.9600 . ?
C37_1 H37B_1 0.9600 . ?
C37_1 H37C_1 0.9600 . ?
C35_11 C36_11 1.353(14) . ?
C35_11 C37_11 1.62(2) . ?
C35_11 H35_11 0.9800 . ?
C36_11 H36A_11 0.9600 . ?
C36_11 H36B_11 0.9600 . ?
C36_11 H36C_11 0.9600 . ?
C37_11 H37A_11 0.9600 . ?
C37_11 H37B_11 0.9600 . ?
C37_11 H37C_11 0.9600 . ?
C46_2 C47_2 1.515(12) . ?
C46_2 C48_2 1.528(6) . ?
C46_2 H46_2 0.9800 . ?
C47_2 H47A_2 0.9600 . ?
C47_2 H47B_2 0.9600 . ?
C47_2 H47C_2 0.9600 . ?
C48_2 H48A_2 0.9600 . ?
C48_2 H48B_2 0.9600 . ?
C48_2 H48C_2 0.9600 . ?
C46_22 C48_22 1.411(12) . ?
C46_22 C47_22 1.49(3) . ?
C46_22 H46_22 0.9800 . ?
C47_22 H47A_22 0.9600 . ?
C47_22 H47B_22 0.9600 . ?
C47_22 H47C_22 0.9600 . ?
C48_22 H48A_22 0.9600 . ?
C48_22 H48B_22 0.9600 . ?
C48_22 H48C_22 0.9600 . ?

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
C12 Ni1 C1 112.90(6) . . ?
C12 Ni1 B1 156.06(8) . . ?
C1 Ni1 B1 89.22(8) . . ?
C12 Ni1 B2 91.31(7) . . ?
C1 Ni1 B2 154.26(7) . . ?
B1 Ni1 B2 68.79(8) . . ?
N1 C1 N2 103.39(14) . . ?
N1 C1 Ni1 126.08(11) . . ?
N2 C1 Ni1 130.26(12) . . ?
C1 N1 C2 111.77(13) . . ?
C1 N1 C4 120.29(13) . . ?
C2 N1 C4 127.90(13) . . ?
O2 B1 O1 109.50(15) . . ?
O2 B1 Ni1 131.06(14) . . ?
O1 B1 Ni1 118.86(12) . . ?
B1 O1 C23 109.54(15) . . ?
B4 Ni2 C38 92.28(9) . . ?
B4 Ni2 B3 69.18(9) . . ?
C38 Ni2 B3 153.91(9) . . ?
B4 Ni2 C27 154.51(9) . . ?
C38 Ni2 C27 111.05(7) . . ?
B3 Ni2 C27 91.28(8) . . ?
C3 C2 N1 106.44(14) . . ?
C3 C2 C7 127.24(16) . . ?
N1 C2 C7 126.14(14) . . ?
C1 N2 C3 111.72(13) . . ?
C1 N2 C9 120.23(14) . . ?
C3 N2 C9 127.74(14) . . ?
O3 B2 O4 109.60(16) . . ?
O3 B2 Ni1 130.58(14) . . ?
O4 B2 Ni1 119.36(14) . . ?
B1 O2 C24 108.88(15) . . ?
B2 O4 C26 108.87(15) . . ?
N1 C4 C6 110.90(16) . . ?
N1 C4 C5 112.10(14) . . ?
C6 C4 C5 113.07(16) . . ?
N1 C4 H4 106.8 . . ?
C6 C4 H4 106.8 . . ?
C5 C4 H4 106.8 . . ?
C12 N4 C14 111.81(13) . . ?
C12 N4 C20 119.82(13) . . ?
C14 N4 C20 128.11(13) . . ?
O8 B4 O7 109.85(18) . . ?
O8 B4 Ni2 118.15(16) . . ?
O7 B4 Ni2 131.59(19) . . ?
B2 O3 C25 108.53(16) . . ?
C2 C3 N2 106.67(14) . . ?
C2 C3 C8 127.90(17) . . ?
N2 C3 C8 125.39(15) . . ?
C12 N3 C13 111.69(13) . . ?
C12 N3 C15 120.23(13) . . ?
C13 N3 C15 127.95(13) . . ?
O5 B3 O6 109.7(2) . . ?
O5 B3 Ni2 116.66(16) . . ?
O6 B3 Ni2 133.26(19) . . ?
B4 O7 C51 108.1(2) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C38 N7 C39 111.76(15) . . ?
C38 N7 C41 121.00(16) . . ?
C39 N7 C41 127.23(16) . . ?
B3 O6 C50 107.75(18) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C27 N6 C29 112.11(15) . . ?
C27 N6 C35_11 109.4(4) . . ?
C29 N6 C35_11 138.4(4) . . ?
C27 N6 C35_1 126.9(3) . . ?
C29 N6 C35_1 120.7(3) . . ?
B3 O5 C49 108.65(18) . . ?
C27 N5 C28 111.47(15) . . ?
C27 N5 C30 121.28(15) . . ?
C28 N5 C30 127.22(14) . . ?
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 . . ?
B4 O8 C52 108.79(19) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C38 N8 C40 112.20(15) . . ?
C38 N8 C46_2 114.7(2) . . ?
C40 N8 C46_2 132.8(2) . . ?
C38 N8 C46_22 136.3(4) . . ?
C40 N8 C46_22 110.8(4) . . ?
N2 C9 C10 110.82(14) . . ?
N2 C9 C11 112.91(15) . . ?
C10 C9 C11 112.10(15) . . ?
N2 C9 H9 106.9 . . ?
C10 C9 H9 106.9 . . ?
C11 C9 H9 106.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C12 N4 103.48(13) . . ?
N3 C12 Ni1 126.61(11) . . ?
N4 C12 Ni1 129.79(11) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C13 N3 106.69(13) . . ?
C14 C13 C18 128.40(15) . . ?
N3 C13 C18 124.66(14) . . ?
C13 C14 N4 106.32(14) . . ?
C13 C14 C19 128.57(15) . . ?
N4 C14 C19 124.94(15) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C15 C17 112.69(15) . . ?
N3 C15 C16 111.05(15) . . ?
C17 C15 C16 112.69(16) . . ?
N3 C15 H15 106.6 . . ?
C17 C15 H15 106.6 . . ?
C16 C15 H15 106.6 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C20 C22 110.98(14) . . ?
N4 C20 C21 113.10(14) . . ?
C22 C20 C21 112.84(15) . . ?
N4 C20 H20 106.5 . . ?
C22 C20 H20 106.5 . . ?
C21 C20 H20 106.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 C24 105.83(17) . . ?
O1 C23 H23A 110.6 . . ?
C24 C23 H23A 110.6 . . ?
O1 C23 H23B 110.6 . . ?
C24 C23 H23B 110.6 . . ?
H23A C23 H23B 108.7 . . ?
O2 C24 C23 105.74(15) . . ?
O2 C24 H24A 110.6 . . ?
C23 C24 H24A 110.6 . . ?
O2 C24 H24B 110.6 . . ?
C23 C24 H24B 110.6 . . ?
H24A C24 H24B 108.7 . . ?
O3 C25 C26 104.77(16) . . ?
O3 C25 H25A 110.8 . . ?
C26 C25 H25A 110.8 . . ?
O3 C25 H25B 110.8 . . ?
C26 C25 H25B 110.8 . . ?
H25A C25 H25B 108.9 . . ?
O4 C26 C25 104.39(16) . . ?
O4 C26 H26A 110.9 . . ?
C25 C26 H26A 110.9 . . ?
O4 C26 H26B 110.9 . . ?
C25 C26 H26B 110.9 . . ?
H26A C26 H26B 108.9 . . ?
N6 C27 N5 103.34(15) . . ?
N6 C27 Ni2 129.44(14) . . ?
N5 C27 Ni2 126.73(14) . . ?
C29 C28 N5 106.54(15) . . ?
C29 C28 C33 128.24(17) . . ?
N5 C28 C33 125.12(16) . . ?
C28 C29 N6 106.51(16) . . ?
C28 C29 C34 129.21(18) . . ?
N6 C29 C34 124.27(18) . . ?
N5 C30 C31 111.83(17) . . ?
N5 C30 C32 112.69(16) . . ?
C31 C30 C32 111.92(18) . . ?
N5 C30 H30 106.6 . . ?
C31 C30 H30 106.6 . . ?
C32 C30 H30 106.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N8 C38 N7 103.19(16) . . ?
N8 C38 Ni2 129.39(14) . . ?
N7 C38 Ni2 127.40(15) . . ?
C40 C39 N7 106.38(16) . . ?
C40 C39 C44 127.82(17) . . ?
N7 C39 C44 125.79(16) . . ?
C39 C40 N8 106.45(16) . . ?
C39 C40 C45 128.20(18) . . ?
N8 C40 C45 125.34(17) . . ?
N7 C41 C43 111.97(18) . . ?
N7 C41 C42 111.9(2) . . ?
C43 C41 C42 112.3(2) . . ?
N7 C41 H41 106.8 . . ?
C43 C41 H41 106.8 . . ?
C42 C41 H41 106.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O5 C49 C50 104.1(2) . . ?
O5 C49 H49A 110.9 . . ?
C50 C49 H49A 110.9 . . ?
O5 C49 H49B 110.9 . . ?
C50 C49 H49B 110.9 . . ?
H49A C49 H49B 108.9 . . ?
O6 C50 C49 104.32(18) . . ?
O6 C50 H50A 110.9 . . ?
C49 C50 H50A 110.9 . . ?
O6 C50 H50B 110.9 . . ?
C49 C50 H50B 110.9 . . ?
H50A C50 H50B 108.9 . . ?
O7 C51 C52 105.66(18) . . ?
O7 C51 H51A 110.6 . . ?
C52 C51 H51A 110.6 . . ?
O7 C51 H51B 110.6 . . ?
C52 C51 H51B 110.6 . . ?
H51A C51 H51B 108.7 . . ?
O8 C52 C51 104.7(2) . . ?
O8 C52 H52A 110.8 . . ?
C51 C52 H52A 110.8 . . ?
O8 C52 H52B 110.8 . . ?
C51 C52 H52B 110.8 . . ?
H52A C52 H52B 108.9 . . ?
C36_1 C35_1 C37_1 132.4(6) . . ?
C36_1 C35_1 N6 115.9(4) . . ?
C37_1 C35_1 N6 111.4(5) . . ?
C36_1 C35_1 H35_1 91.8 . . ?
C37_1 C35_1 H35_1 91.8 . . ?
N6 C35_1 H35_1 91.8 . . ?
C35_1 C36_1 H36A_1 109.5 . . ?
C35_1 C36_1 H36B_1 109.5 . . ?
H36A_1 C36_1 H36B_1 109.5 . . ?
C35_1 C36_1 H36C_1 109.5 . . ?
H36A_1 C36_1 H36C_1 109.5 . . ?
H36B_1 C36_1 H36C_1 109.5 . . ?
C35_1 C37_1 H37A_1 109.5 . . ?
C35_1 C37_1 H37B_1 109.5 . . ?
H37A_1 C37_1 H37B_1 109.5 . . ?
C35_1 C37_1 H37C_1 109.5 . . ?
H37A_1 C37_1 H37C_1 109.5 . . ?
H37B_1 C37_1 H37C_1 109.5 . . ?
C36_11 C35_11 N6 122.1(10) . . ?
C36_11 C35_11 C37_11 124.6(11) . . ?
N6 C35_11 C37_11 102.7(11) . . ?
C36_11 C35_11 H35_11 100.8 . . ?
N6 C35_11 H35_11 100.8 . . ?
C37_11 C35_11 H35_11 100.8 . . ?
C35_11 C36_11 H36A_11 109.5 . . ?
C35_11 C36_11 H36B_11 109.5 . . ?
H36A_11 C36_11 H36B_11 109.5 . . ?
C35_11 C36_11 H36C_11 109.5 . . ?
H36A_11 C36_11 H36C_11 109.5 . . ?
H36B_11 C36_11 H36C_11 109.5 . . ?
C35_11 C37_11 H37A_11 109.5 . . ?
C35_11 C37_11 H37B_11 109.5 . . ?
H37A_11 C37_11 H37B_11 109.5 . . ?
C35_11 C37_11 H37C_11 109.5 . . ?
H37A_11 C37_11 H37C_11 109.5 . . ?
H37B_11 C37_11 H37C_11 109.5 . . ?
N8 C46_2 C47_2 109.9(5) . . ?
N8 C46_2 C48_2 110.9(3) . . ?
C47_2 C46_2 C48_2 112.3(6) . . ?
N8 C46_2 H46_2 107.9 . . ?
C47_2 C46_2 H46_2 107.9 . . ?
C48_2 C46_2 H46_2 107.9 . . ?
C46_2 C47_2 H47A_2 109.5 . . ?
C46_2 C47_2 H47B_2 109.5 . . ?
H47A_2 C47_2 H47B_2 109.5 . . ?
C46_2 C47_2 H47C_2 109.5 . . ?
H47A_2 C47_2 H47C_2 109.5 . . ?
H47B_2 C47_2 H47C_2 109.5 . . ?
C46_2 C48_2 H48A_2 109.5 . . ?
C46_2 C48_2 H48B_2 109.5 . . ?
H48A_2 C48_2 H48B_2 109.5 . . ?
C46_2 C48_2 H48C_2 109.5 . . ?
H48A_2 C48_2 H48C_2 109.5 . . ?
H48B_2 C48_2 H48C_2 109.5 . . ?
C48_22 C46_22 C47_22 121.2(11) . . ?
C48_22 C46_22 N8 107.9(7) . . ?
C47_22 C46_22 N8 109.3(11) . . ?
C48_22 C46_22 H46_22 105.8 . . ?
C47_22 C46_22 H46_22 105.8 . . ?
N8 C46_22 H46_22 105.8 . . ?
C46_22 C47_22 H47A_22 109.5 . . ?
C46_22 C47_22 H47B_22 109.5 . . ?
H47A_22 C47_22 H47B_22 109.5 . . ?
C46_22 C47_22 H47C_22 109.5 . . ?
H47A_22 C47_22 H47C_22 109.5 . . ?
H47B_22 C47_22 H47C_22 109.5 . . ?
C46_22 C48_22 H48A_22 109.5 . . ?
C46_22 C48_22 H48B_22 109.5 . . ?
H48A_22 C48_22 H48B_22 109.5 . . ?
C46_22 C48_22 H48C_22 109.5 . . ?
H48A_22 C48_22 H48C_22 109.5 . . ?
H48B_22 C48_22 H48C_22 109.5 . . ?

_refine_diff_density_max         0.812
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.057



####################################################################### 
# 
# 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_compound_7
_database_code_depnum_ccdc_archive 'CCDC 2202543'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-08-20 deposited with the CCDC.	2023-01-27 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         'C21 H16 B2 O4'
_chemical_formula_sum            'C21 H16 B2 O4'
_chemical_formula_weight         353.96

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'
O O 0.0492 0.0322 '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                   6.35850(10)
_cell_length_b                   8.8436(2)
_cell_length_c                   16.0653(4)
_cell_angle_alpha                100.552(2)
_cell_angle_beta                 97.420(2)
_cell_angle_gamma                93.988(2)
_cell_volume                     876.64(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    99.9(6)
_cell_measurement_reflns_used    8649
_cell_measurement_theta_min      2.8530
_cell_measurement_theta_max      77.2360

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.096
_exptl_absorpt_coefficient_mu    0.729
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.49a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      99.9(6)
_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_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18064
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.828
_diffrn_reflns_theta_max         74.490
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3562
_reflns_number_gt                3159
_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_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (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)+(0.0661P)²+0.1901P] 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         3562
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1173
_refine_ls_wR_factor_gt          0.1127
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
O001 O 0.54141(13) 0.52931(10) 0.67656(6) 0.0258(2) Uani 1 1 d . . . . .
B1 B 0.2196(2) 0.76616(17) 0.84686(9) 0.0277(3) Uani 1 1 d . . . . .
O002 O 0.27229(14) 0.67810(10) 0.64446(6) 0.0254(2) Uani 1 1 d . . . . .
B2 B 0.3436(2) 0.57280(15) 0.69362(9) 0.0236(3) Uani 1 1 d . . . . .
O003 O 0.41894(14) 0.82481(10) 0.83320(6) 0.0288(2) Uani 1 1 d . . . . .
O004 O 0.12036(15) 0.87839(10) 0.89536(6) 0.0301(2) Uani 1 1 d . . . . .
C005 C 0.2003(2) 0.50378(14) 0.75218(8) 0.0248(3) Uani 1 1 d . . . . .
C006 C 0.1344(2) 0.33407(14) 0.72535(8) 0.0248(3) Uani 1 1 d . . . . .
C007 C 0.5924(2) 0.60841(14) 0.61358(8) 0.0248(3) Uani 1 1 d . . . . .
C008 C 0.4305(2) 0.69885(14) 0.59489(8) 0.0248(3) Uani 1 1 d . . . . .
C009 C 0.4439(2) 0.97746(14) 0.87607(8) 0.0266(3) Uani 1 1 d . . . . .
C00A C 0.2884(2) 0.22888(14) 0.72528(8) 0.0267(3) Uani 1 1 d . . . . .
H00A H 0.431423 0.264894 0.741665 0.032 Uiso 1 1 calc R U . . .
C00B C 0.1293(2) 0.59444(15) 0.81800(9) 0.0283(3) Uani 1 1 d . . . . .
C00C C 0.2301(2) 0.07099(15) 0.70098(8) 0.0290(3) Uani 1 1 d . . . . .
H00C H 0.334338 0.002292 0.701738 0.035 Uiso 1 1 calc R U . . .
C00D C 0.2631(2) 1.00979(15) 0.91303(9) 0.0288(3) Uani 1 1 d . . . . .
C00E C -0.0795(2) 0.27672(15) 0.69914(9) 0.0302(3) Uani 1 1 d . . . . .
H00E H -0.184352 0.344908 0.698284 0.036 Uiso 1 1 calc R U . . .
C00F C 0.4345(2) 0.78867(15) 0.53349(9) 0.0304(3) Uani 1 1 d . . . . .
H00F H 0.324959 0.849069 0.521050 0.037 Uiso 1 1 calc R U . . .
C00G C 0.7683(2) 0.60171(15) 0.57191(9) 0.0303(3) Uani 1 1 d . . . . .
H00G H 0.876409 0.540300 0.584494 0.036 Uiso 1 1 calc R U . . .
C00H C 0.6145(2) 1.08592(16) 0.88405(9) 0.0330(3) Uani 1 1 d . . . . .
H00H H 0.736112 1.063559 0.859420 0.040 Uiso 1 1 calc R U . . .
C00I C 0.0187(2) 0.01517(15) 0.67570(9) 0.0315(3) Uani 1 1 d . . . . .
H00I H -0.019697 -0.090614 0.659690 0.038 Uiso 1 1 calc R U . . .
C00J C 0.7750(2) 0.69255(16) 0.50954(9) 0.0339(3) Uani 1 1 d . . . . .
H00J H 0.891056 0.691971 0.479728 0.041 Uiso 1 1 calc R U . . .
C00K C 0.5940(2) 1.23249(16) 0.93165(9) 0.0351(3) Uani 1 1 d . . . . .
H00K H 0.704678 1.310230 0.938571 0.042 Uiso 1 1 calc R U . . .
C00L C 0.4125(3) 1.26426(16) 0.96866(10) 0.0364(3) Uani 1 1 d . . . . .
H00L H 0.405007 1.362716 0.999970 0.044 Uiso 1 1 calc R U . . .
C00M C 0.6129(2) 0.78356(16) 0.49102(9) 0.0338(3) Uani 1 1 d . . . . .
H00M H 0.623255 0.842759 0.449212 0.041 Uiso 1 1 calc R U . . .
C00N C -0.1361(2) 0.11868(16) 0.67442(9) 0.0339(3) Uani 1 1 d . . . . .
H00N H -0.278518 0.081851 0.656902 0.041 Uiso 1 1 calc R U . . .
C00O C -0.0279(2) 0.53533(16) 0.87045(10) 0.0360(3) Uani 1 1 d . . . . .
H00B H -0.033570 0.424712 0.861771 0.054 Uiso 1 1 calc R U . . .
H00D H -0.166565 0.565151 0.852919 0.054 Uiso 1 1 calc R U . . .
H00O H 0.016668 0.578619 0.929956 0.054 Uiso 1 1 calc R U . . .
C00P C 0.2408(2) 1.15260(16) 0.96022(10) 0.0347(3) Uani 1 1 d . . . . .
H00P H 0.118909 1.173457 0.984960 0.042 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
O001 B2 1.3869(16) . ?
O001 C007 1.3894(15) . ?
B1 O004 1.3862(17) . ?
B1 O003 1.3948(18) . ?
B1 C00B 1.5502(19) . ?
O002 C008 1.3839(15) . ?
O002 B2 1.3898(16) . ?
B2 C005 1.5628(18) . ?
O003 C009 1.3869(15) . ?
O004 C00D 1.3857(16) . ?
C005 C00B 1.3519(18) . ?
C005 C006 1.4975(17) . ?
C006 C00A 1.3966(17) . ?
C006 C00E 1.4009(18) . ?
C007 C00G 1.3749(18) . ?
C007 C008 1.3826(18) . ?
C008 C00F 1.3767(18) . ?
C009 C00H 1.3740(19) . ?
C009 C00D 1.3844(19) . ?
C00A C00C 1.3893(18) . ?
C00A H00A 0.9300 . ?
C00B C00O 1.5128(18) . ?
C00C C00I 1.382(2) . ?
C00C H00C 0.9300 . ?
C00D C00P 1.3754(19) . ?
C00E C00N 1.3894(19) . ?
C00E H00E 0.9300 . ?
C00F C00M 1.397(2) . ?
C00F H00F 0.9300 . ?
C00G C00J 1.397(2) . ?
C00G H00G 0.9300 . ?
C00H C00K 1.403(2) . ?
C00H H00H 0.9300 . ?
C00I C00N 1.391(2) . ?
C00I H00I 0.9300 . ?
C00J C00M 1.387(2) . ?
C00J H00J 0.9300 . ?
C00K C00L 1.388(2) . ?
C00K H00K 0.9300 . ?
C00L C00P 1.396(2) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00O H00B 0.9600 . ?
C00O H00D 0.9600 . ?
C00O H00O 0.9600 . ?
C00P H00P 0.9300 . ?

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
B2 O001 C007 105.14(10) . . ?
O004 B1 O003 111.24(11) . . ?
O004 B1 C00B 124.33(12) . . ?
O003 B1 C00B 124.25(12) . . ?
C008 O002 B2 105.16(10) . . ?
O001 B2 O002 111.36(11) . . ?
O001 B2 C005 126.52(11) . . ?
O002 B2 C005 121.82(11) . . ?
C009 O003 B1 105.16(10) . . ?
C00D O004 B1 105.23(10) . . ?
C00B C005 C006 123.18(11) . . ?
C00B C005 B2 121.61(11) . . ?
C006 C005 B2 115.01(10) . . ?
C00A C006 C00E 118.44(12) . . ?
C00A C006 C005 119.90(11) . . ?
C00E C006 C005 121.66(11) . . ?
C00G C007 C008 122.26(12) . . ?
C00G C007 O001 128.69(12) . . ?
C008 C007 O001 109.03(10) . . ?
C00F C008 C007 122.38(12) . . ?
C00F C008 O002 128.28(12) . . ?
C007 C008 O002 109.31(11) . . ?
C00H C009 C00D 122.33(13) . . ?
C00H C009 O003 128.69(12) . . ?
C00D C009 O003 108.98(11) . . ?
C00C C00A C006 120.68(12) . . ?
C00C C00A H00A 119.7 . . ?
C006 C00A H00A 119.7 . . ?
C005 C00B C00O 123.38(12) . . ?
C005 C00B B1 120.09(12) . . ?
C00O C00B B1 116.42(11) . . ?
C00I C00C C00A 120.57(12) . . ?
C00I C00C H00C 119.7 . . ?
C00A C00C H00C 119.7 . . ?
C00P C00D C009 122.55(13) . . ?
C00P C00D O004 128.07(13) . . ?
C009 C00D O004 109.37(11) . . ?
C00N C00E C006 120.46(12) . . ?
C00N C00E H00E 119.8 . . ?
C006 C00E H00E 119.8 . . ?
C008 C00F C00M 115.93(13) . . ?
C008 C00F H00F 122.0 . . ?
C00M C00F H00F 122.0 . . ?
C007 C00G C00J 116.09(13) . . ?
C007 C00G H00G 122.0 . . ?
C00J C00G H00G 122.0 . . ?
C009 C00H C00K 115.86(13) . . ?
C009 C00H H00H 122.1 . . ?
C00K C00H H00H 122.1 . . ?
C00C C00I C00N 119.37(12) . . ?
C00C C00I H00I 120.3 . . ?
C00N C00I H00I 120.3 . . ?
C00M C00J C00G 121.61(13) . . ?
C00M C00J H00J 119.2 . . ?
C00G C00J H00J 119.2 . . ?
C00L C00K C00H 121.59(13) . . ?
C00L C00K H00K 119.2 . . ?
C00H C00K H00K 119.2 . . ?
C00K C00L C00P 121.85(13) . . ?
C00K C00L H00L 119.1 . . ?
C00P C00L H00L 119.1 . . ?
C00J C00M C00F 121.73(13) . . ?
C00J C00M H00M 119.1 . . ?
C00F C00M H00M 119.1 . . ?
C00E C00N C00I 120.47(13) . . ?
C00E C00N H00N 119.8 . . ?
C00I C00N H00N 119.8 . . ?
C00B C00O H00B 109.5 . . ?
C00B C00O H00D 109.5 . . ?
H00B C00O H00D 109.5 . . ?
C00B C00O H00O 109.5 . . ?
H00B C00O H00O 109.5 . . ?
H00D C00O H00O 109.5 . . ?
C00D C00P C00L 115.82(13) . . ?
C00D C00P H00P 122.1 . . ?
C00L C00P H00P 122.1 . . ?

_refine_diff_density_max         0.293
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.048



####################################################################### 
# 
# 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_compound_5
_database_code_depnum_ccdc_archive 'CCDC 2202544'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-08-20 deposited with the CCDC.	2023-01-27 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         'C28 H16 B2 F6 O4, C6 H6'
_chemical_formula_sum            'C34 H22 B2 F6 O4'
_chemical_formula_weight         630.13

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'
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'

_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                   10.2370(2)
_cell_length_b                   11.4631(2)
_cell_length_c                   13.6600(3)
_cell_angle_alpha                113.599(2)
_cell_angle_beta                 91.470(2)
_cell_angle_gamma                93.724(2)
_cell_volume                     1463.47(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    17945
_cell_measurement_theta_min      3.5500
_cell_measurement_theta_max      76.9930

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             644
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.006
_shelx_estimated_absorpt_T_min   0.739
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_T_min  0.492
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_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_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29131
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.537
_diffrn_reflns_theta_max         72.106
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5750
_reflns_number_gt                5012
_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_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (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)+(0.0526P)²+0.4858P] 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       0.0012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5750
_refine_ls_number_parameters     445
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1114
_refine_ls_wR_factor_gt          0.1069
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.002
_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
B1 B 0.14020(15) 0.34592(14) 0.39509(13) 0.0224(3) Uani 1 1 d . . . . .
F002 F 0.58183(10) 0.88594(10) 0.98161(8) 0.0444(3) Uani 1 1 d . . . . .
B2 B 0.22152(15) 0.62389(13) 0.47891(12) 0.0215(3) Uani 1 1 d . . . . .
F003 F 0.73740(9) 0.77712(10) 0.89986(8) 0.0435(3) Uani 1 1 d . . . . .
O3 O 0.11032(9) 0.68985(8) 0.49565(8) 0.0227(2) Uani 1 1 d . . . . .
O4 O 0.08844(9) 0.41274(9) 0.33969(8) 0.0242(2) Uani 1 1 d . . . . .
O006 O 0.30420(9) 0.65333(8) 0.41168(8) 0.0236(2) Uani 1 1 d . . . . .
O5 O 0.10692(9) 0.21606(8) 0.34362(8) 0.0234(2) Uani 1 1 d . . . . .
F007 F 0.68797(11) 0.93978(10) 0.87109(9) 0.0551(3) Uani 1 1 d . . . . .
C009 C 0.35842(13) 0.60992(12) 0.63135(11) 0.0205(3) Uani 1 1 d . . . . .
C00A C 0.22887(13) 0.41118(12) 0.49975(11) 0.0213(3) Uani 1 1 d . . . . .
C00B C 0.02925(13) 0.20178(13) 0.25419(11) 0.0234(3) Uani 1 1 d . . . . .
C00C C 0.47721(13) 0.56266(12) 0.64445(11) 0.0220(3) Uani 1 1 d . . . . .
H00C H 0.496058 0.479817 0.596225 0.026 Uiso 1 1 calc R U . . .
C00D C 0.33230(13) 0.73156(12) 0.70345(11) 0.0233(3) Uani 1 1 d . . . . .
H00D H 0.252145 0.764874 0.695157 0.028 Uiso 1 1 calc R U . . .
C00E C 0.26442(13) 0.53807(12) 0.53756(11) 0.0210(3) Uani 1 1 d . . . . .
C00F C 0.12304(13) 0.76188(12) 0.43455(11) 0.0226(3) Uani 1 1 d . . . . .
C00G C 0.56773(13) 0.63554(13) 0.72713(11) 0.0241(3) Uani 1 1 d . . . . .
H00G H 0.648447 0.602973 0.735193 0.029 Uiso 1 1 calc R U . . .
C00H C 0.42169(14) 0.80442(12) 0.78697(11) 0.0245(3) Uani 1 1 d . . . . .
H00H H 0.402290 0.886571 0.836202 0.029 Uiso 1 1 calc R U . . .
C00I C 0.23999(13) 0.74051(12) 0.38476(11) 0.0231(3) Uani 1 1 d . . . . .
C00J C 0.26788(13) 0.32773(12) 0.55400(11) 0.0230(3) Uani 1 1 d . . . . .
C00K C 0.01832(13) 0.32009(13) 0.25125(11) 0.0242(3) Uani 1 1 d . . . . .
C00L C 0.53985(13) 0.75666(13) 0.79832(11) 0.0241(3) Uani 1 1 d . . . . .
C00M C 0.28102(15) 0.80100(13) 0.32054(12) 0.0279(3) Uani 1 1 d . . . . .
H00M H 0.362104 0.786265 0.287054 0.033 Uiso 1 1 calc R U . . .
C00N C 0.19658(16) 0.88536(13) 0.30740(12) 0.0306(3) Uani 1 1 d . . . . .
H00N H 0.220340 0.929164 0.263547 0.037 Uiso 1 1 calc R U . . .
C00O C 0.32305(15) 0.21358(13) 0.49640(12) 0.0285(3) Uani 1 1 d . . . . .
H00O H 0.342420 0.192560 0.423935 0.034 Uiso 1 1 calc R U . . .
C00P C 0.24247(15) 0.35791(14) 0.66077(12) 0.0292(3) Uani 1 1 d . . . . .
H00P H 0.206672 0.436214 0.701439 0.035 Uiso 1 1 calc R U . . .
C00Q C -0.05059(14) 0.33468(15) 0.16974(12) 0.0302(3) Uani 1 1 d . . . . .
H00Q H -0.056922 0.416022 0.167743 0.036 Uiso 1 1 calc R U . . .
C00R C -0.02877(14) 0.09095(14) 0.17577(12) 0.0295(3) Uani 1 1 d . . . . .
H00R H -0.020584 0.009882 0.177841 0.035 Uiso 1 1 calc R U . . .
C00S C 0.63612(15) 0.83857(14) 0.88728(12) 0.0301(3) Uani 1 1 d . . . . .
C00T C 0.03889(14) 0.84469(13) 0.42275(12) 0.0275(3) Uani 1 1 d . . . . .
H00T H -0.041606 0.859179 0.457143 0.033 Uiso 1 1 calc R U . . .
C00U C 0.07868(15) 0.90633(13) 0.35721(12) 0.0307(3) Uani 1 1 d . . . . .
H00U H 0.023491 0.964167 0.346475 0.037 Uiso 1 1 calc R U . . .
C00V C -0.11070(15) 0.22317(16) 0.09013(12) 0.0342(3) Uani 1 1 d . . . . .
H00V H -0.160004 0.228566 0.032427 0.041 Uiso 1 1 calc R U . . .
C00W C -0.10023(15) 0.10430(15) 0.09313(12) 0.0333(3) Uani 1 1 d . . . . .
H00W H -0.142757 0.030480 0.037584 0.040 Uiso 1 1 calc R U . . .
C00X C 0.26902(16) 0.27450(16) 0.70828(14) 0.0371(4) Uani 1 1 d . . . . .
H00X H 0.251011 0.295474 0.780998 0.044 Uiso 1 1 calc R U . . .
C00Y C 0.34996(16) 0.13024(14) 0.54394(14) 0.0359(4) Uani 1 1 d . . . . .
H00Y H 0.387565 0.052678 0.504109 0.043 Uiso 1 1 calc R U . . .
C00Z C 0.32191(16) 0.16049(15) 0.64906(14) 0.0376(4) Uani 1 1 d . . . . .
C010 C 0.55510(18) 0.38557(18) 0.94877(15) 0.0428(4) Uani 1 1 d . . . . .
H010 H 0.592654 0.306725 0.913569 0.051 Uiso 1 1 calc R U . . .
C012 C 0.45516(18) 0.56498(18) 0.94150(15) 0.0435(4) Uani 1 1 d . . . . .
H012 H 0.423939 0.609616 0.901312 0.052 Uiso 1 1 calc R U . . .
C014 C 0.51052(18) 0.45120(18) 0.89039(15) 0.0429(4) Uani 1 1 d . . . . .
H014 H 0.518120 0.417778 0.815120 0.051 Uiso 1 1 calc R U . . .
C015 C 1.0132(2) 0.3821(2) 0.91826(16) 0.0542(5) Uani 1 1 d . . . . .
H015 H 1.022142 0.301293 0.861970 0.065 Uiso 1 1 calc R U . . .
C016 C 0.8965(2) 0.4375(2) 0.92781(16) 0.0538(5) Uani 1 1 d . . . . .
H016 H 0.824817 0.394367 0.878122 0.065 Uiso 1 1 calc R U . . .
C018 C 1.1176(2) 0.4443(2) 0.99081(16) 0.0541(5) Uani 1 1 d . . . . .
H018 H 1.198437 0.406296 0.984858 0.065 Uiso 1 1 calc R U . . .
C6 C 0.3425(2) 0.06620(18) 0.69724(18) 0.0526(5) Uani 1 1 d . . . . .
F1_1 F 0.2496(6) -0.0294(4) 0.6610(3) 0.0494(11) Uani 0.500(4) 1 d . U P A 1
F2_1 F 0.4508(2) 0.0414(5) 0.7048(5) 0.0789(13) Uani 0.500(4) 1 d . U P A 1
F3_1 F 0.3017(4) 0.1205(2) 0.8102(2) 0.0727(11) Uani 0.500(4) 1 d . U P A 1
F1_11 F 0.4205(5) 0.1075(3) 0.7802(3) 0.0763(13) Uani 0.500(4) 1 d . U P A 2
F2_11 F 0.2452(5) 0.0022(6) 0.7031(5) 0.0674(14) Uani 0.500(4) 1 d . U P A 2
F3_11 F 0.4235(4) -0.0352(3) 0.6273(3) 0.0659(10) Uani 0.500(4) 1 d . U P A 2


_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
B1 O5 1.3821(17) . ?
B1 O4 1.3916(18) . ?
B1 C00A 1.554(2) . ?
F002 C00S 1.3340(19) . ?
B2 O3 1.3808(18) . ?
B2 O006 1.3874(18) . ?
B2 C00E 1.5720(19) . ?
F003 C00S 1.3354(18) . ?
O3 C00F 1.3923(16) . ?
O4 C00K 1.3899(17) . ?
O006 C00I 1.3904(16) . ?
O5 C00B 1.3873(17) . ?
F007 C00S 1.3447(18) . ?
C009 C00D 1.3958(19) . ?
C009 C00C 1.3987(19) . ?
C009 C00E 1.4949(18) . ?
C00A C00E 1.3547(18) . ?
C00A C00J 1.4919(18) . ?
C00B C00R 1.376(2) . ?
C00B C00K 1.384(2) . ?
C00C C00G 1.3865(19) . ?
C00C H00C 0.9500 . ?
C00D C00H 1.386(2) . ?
C00D H00D 0.9500 . ?
C00F C00T 1.3750(19) . ?
C00F C00I 1.379(2) . ?
C00G C00L 1.393(2) . ?
C00G H00G 0.9500 . ?
C00H C00L 1.390(2) . ?
C00H H00H 0.9500 . ?
C00I C00M 1.3766(19) . ?
C00J C00P 1.393(2) . ?
C00J C00O 1.395(2) . ?
C00K C00Q 1.375(2) . ?
C00L C00S 1.4948(19) . ?
C00M C00N 1.398(2) . ?
C00M H00M 0.9500 . ?
C00N C00U 1.388(2) . ?
C00N H00N 0.9500 . ?
C00O C00Y 1.390(2) . ?
C00O H00O 0.9500 . ?
C00P C00X 1.390(2) . ?
C00P H00P 0.9500 . ?
C00Q C00V 1.395(2) . ?
C00Q H00Q 0.9500 . ?
C00R C00W 1.394(2) . ?
C00R H00R 0.9500 . ?
C00T C00U 1.398(2) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00V C00W 1.390(2) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00X C00Z 1.387(3) . ?
C00X H00X 0.9500 . ?
C00Y C00Z 1.378(3) . ?
C00Y H00Y 0.9500 . ?
C00Z C6 1.496(2) . ?
C010 C012 1.384(3) 2_667 ?
C010 C014 1.384(3) . ?
C010 H010 0.9500 . ?
C012 C014 1.377(3) . ?
C012 H012 0.9500 . ?
C014 H014 0.9500 . ?
C015 C016 1.374(3) . ?
C015 C018 1.384(3) . ?
C015 H015 0.9500 . ?
C016 C018 1.386(3) 2_767 ?
C016 H016 0.9500 . ?
C018 H018 0.9500 . ?
C6 F2_1 1.174(3) . ?
C6 F2_11 1.222(6) . ?
C6 F1_11 1.273(3) . ?
C6 F1_1 1.325(5) . ?
C6 F3_1 1.497(4) . ?
C6 F3_11 1.493(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 B1 O4 111.78(12) . . ?
O5 B1 C00A 125.00(12) . . ?
O4 B1 C00A 123.18(12) . . ?
O3 B2 O006 112.06(11) . . ?
O3 B2 C00E 126.35(12) . . ?
O006 B2 C00E 121.16(12) . . ?
B2 O3 C00F 104.83(10) . . ?
C00K O4 B1 104.94(10) . . ?
B2 O006 C00I 104.64(11) . . ?
B1 O5 C00B 104.92(10) . . ?
C00D C009 C00C 118.77(12) . . ?
C00D C009 C00E 119.41(12) . . ?
C00C C009 C00E 121.63(12) . . ?
C00E C00A C00J 123.80(12) . . ?
C00E C00A B1 119.62(12) . . ?
C00J C00A B1 116.56(11) . . ?
C00R C00B C00K 122.12(14) . . ?
C00R C00B O5 128.36(13) . . ?
C00K C00B O5 109.51(12) . . ?
C00G C00C C009 120.65(12) . . ?
C00G C00C H00C 119.7 . . ?
C009 C00C H00C 119.7 . . ?
C00H C00D C009 120.91(12) . . ?
C00H C00D H00D 119.5 . . ?
C009 C00D H00D 119.5 . . ?
C00A C00E C009 124.89(12) . . ?
C00A C00E B2 122.75(12) . . ?
C009 C00E B2 112.07(10) . . ?
C00T C00F C00I 122.15(13) . . ?
C00T C00F O3 128.69(13) . . ?
C00I C00F O3 109.15(11) . . ?
C00C C00G C00L 119.73(13) . . ?
C00C C00G H00G 120.1 . . ?
C00L C00G H00G 120.1 . . ?
C00D C00H C00L 119.64(12) . . ?
C00D C00H H00H 120.2 . . ?
C00L C00H H00H 120.2 . . ?
C00M C00I C00F 122.48(13) . . ?
C00M C00I O006 128.21(13) . . ?
C00F C00I O006 109.31(11) . . ?
C00P C00J C00O 118.78(13) . . ?
C00P C00J C00A 120.87(12) . . ?
C00O C00J C00A 120.23(12) . . ?
C00Q C00K C00B 122.31(13) . . ?
C00Q C00K O4 128.84(13) . . ?
C00B C00K O4 108.84(12) . . ?
C00H C00L C00G 120.28(13) . . ?
C00H C00L C00S 118.59(13) . . ?
C00G C00L C00S 121.12(13) . . ?
C00I C00M C00N 116.19(14) . . ?
C00I C00M H00M 121.9 . . ?
C00N C00M H00M 121.9 . . ?
C00U C00N C00M 121.24(13) . . ?
C00U C00N H00N 119.4 . . ?
C00M C00N H00N 119.4 . . ?
C00Y C00O C00J 120.66(15) . . ?
C00Y C00O H00O 119.7 . . ?
C00J C00O H00O 119.7 . . ?
C00X C00P C00J 120.59(15) . . ?
C00X C00P H00P 119.7 . . ?
C00J C00P H00P 119.7 . . ?
C00K C00Q C00V 116.15(14) . . ?
C00K C00Q H00Q 121.9 . . ?
C00V C00Q H00Q 121.9 . . ?
C00B C00R C00W 116.27(14) . . ?
C00B C00R H00R 121.9 . . ?
C00W C00R H00R 121.9 . . ?
F002 C00S F003 106.47(12) . . ?
F002 C00S F007 106.12(12) . . ?
F003 C00S F007 106.08(12) . . ?
F002 C00S C00L 112.51(12) . . ?
F003 C00S C00L 113.39(12) . . ?
F007 C00S C00L 111.75(12) . . ?
C00F C00T C00U 116.12(14) . . ?
C00F C00T H00T 121.9 . . ?
C00U C00T H00T 121.9 . . ?
C00N C00U C00T 121.82(13) . . ?
C00N C00U H00U 119.1 . . ?
C00T C00U H00U 119.1 . . ?
C00W C00V C00Q 121.63(14) . . ?
C00W C00V H00V 119.2 . . ?
C00Q C00V H00V 119.2 . . ?
C00V C00W C00R 121.53(14) . . ?
C00V C00W H00W 119.2 . . ?
C00R C00W H00W 119.2 . . ?
C00Z C00X C00P 119.71(15) . . ?
C00Z C00X H00X 120.1 . . ?
C00P C00X H00X 120.1 . . ?
C00Z C00Y C00O 119.78(15) . . ?
C00Z C00Y H00Y 120.1 . . ?
C00O C00Y H00Y 120.1 . . ?
C00Y C00Z C00X 120.46(14) . . ?
C00Y C00Z C6 119.38(17) . . ?
C00X C00Z C6 120.08(17) . . ?
C012 C010 C014 119.87(18) 2_667 . ?
C012 C010 H010 120.1 2_667 . ?
C014 C010 H010 120.1 . . ?
C014 C012 C010 120.17(17) . 2_667 ?
C014 C012 H012 119.9 . . ?
C010 C012 H012 119.9 2_667 . ?
C012 C014 C010 119.95(17) . . ?
C012 C014 H014 120.0 . . ?
C010 C014 H014 120.0 . . ?
C016 C015 C018 119.87(19) . . ?
C016 C015 H015 120.1 . . ?
C018 C015 H015 120.1 . . ?
C015 C016 C018 120.66(19) . 2_767 ?
C015 C016 H016 119.7 . . ?
C018 C016 H016 119.7 2_767 . ?
C015 C018 C016 119.5(2) . 2_767 ?
C015 C018 H018 120.3 . . ?
C016 C018 H018 120.3 2_767 . ?
F2_11 C6 F1_11 114.2(4) . . ?
F2_1 C6 F1_1 117.8(4) . . ?
F2_1 C6 F3_1 104.0(3) . . ?
F1_1 C6 F3_1 96.0(3) . . ?
F2_11 C6 F3_11 101.2(3) . . ?
F1_11 C6 F3_11 97.0(3) . . ?
F2_1 C6 C00Z 116.8(2) . . ?
F2_11 C6 C00Z 116.6(3) . . ?
F1_11 C6 C00Z 114.78(18) . . ?
F1_1 C6 C00Z 110.7(3) . . ?
F3_1 C6 C00Z 108.73(19) . . ?
F3_11 C6 C00Z 109.91(19) . . ?

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
O006 B2 O3 C00F 1.11(14) . . . . ?
C00E B2 O3 C00F 173.62(12) . . . . ?
O5 B1 O4 C00K 1.06(15) . . . . ?
C00A B1 O4 C00K 178.90(13) . . . . ?
O3 B2 O006 C00I -0.71(14) . . . . ?
C00E B2 O006 C00I -173.66(12) . . . . ?
O4 B1 O5 C00B -1.32(15) . . . . ?
C00A B1 O5 C00B -179.10(13) . . . . ?
O5 B1 C00A C00E 174.01(13) . . . . ?
O4 B1 C00A C00E -3.5(2) . . . . ?
O5 B1 C00A C00J -7.1(2) . . . . ?
O4 B1 C00A C00J 175.38(12) . . . . ?
B1 O5 C00B C00R 179.61(14) . . . . ?
B1 O5 C00B C00K 1.05(14) . . . . ?
C00D C009 C00C C00G -0.37(19) . . . . ?
C00E C009 C00C C00G 174.63(12) . . . . ?
C00C C009 C00D C00H -0.33(19) . . . . ?
C00E C009 C00D C00H -175.44(12) . . . . ?
C00J C00A C00E C009 6.9(2) . . . . ?
B1 C00A C00E C009 -174.30(12) . . . . ?
C00J C00A C00E B2 -179.80(13) . . . . ?
B1 C00A C00E B2 -1.0(2) . . . . ?
C00D C009 C00E C00A -139.89(14) . . . . ?
C00C C009 C00E C00A 45.14(19) . . . . ?
C00D C009 C00E B2 46.16(16) . . . . ?
C00C C009 C00E B2 -128.81(13) . . . . ?
O3 B2 C00E C00A 90.78(18) . . . . ?
O006 B2 C00E C00A -97.35(16) . . . . ?
O3 B2 C00E C009 -95.13(15) . . . . ?
O006 B2 C00E C009 76.74(16) . . . . ?
B2 O3 C00F C00T 180.00(14) . . . . ?
B2 O3 C00F C00I -1.08(14) . . . . ?
C009 C00C C00G C00L 0.4(2) . . . . ?
C009 C00D C00H C00L 1.0(2) . . . . ?
C00T C00F C00I C00M 0.5(2) . . . . ?
O3 C00F C00I C00M -178.55(12) . . . . ?
C00T C00F C00I O006 179.69(12) . . . . ?
O3 C00F C00I O006 0.68(15) . . . . ?
B2 O006 C00I C00M 179.19(14) . . . . ?
B2 O006 C00I C00F 0.01(14) . . . . ?
C00E C00A C00J C00P 54.28(19) . . . . ?
B1 C00A C00J C00P -124.58(14) . . . . ?
C00E C00A C00J C00O -129.84(15) . . . . ?
B1 C00A C00J C00O 51.30(17) . . . . ?
C00R C00B C00K C00Q -0.3(2) . . . . ?
O5 C00B C00K C00Q 178.38(13) . . . . ?
C00R C00B C00K O4 -179.10(13) . . . . ?
O5 C00B C00K O4 -0.43(15) . . . . ?
B1 O4 C00K C00Q -179.08(15) . . . . ?
B1 O4 C00K C00B -0.37(14) . . . . ?
C00D C00H C00L C00G -0.9(2) . . . . ?
C00D C00H C00L C00S 178.35(12) . . . . ?
C00C C00G C00L C00H 0.2(2) . . . . ?
C00C C00G C00L C00S -179.02(12) . . . . ?
C00F C00I C00M C00N -0.6(2) . . . . ?
O006 C00I C00M C00N -179.65(13) . . . . ?
C00I C00M C00N C00U 0.3(2) . . . . ?
C00P C00J C00O C00Y 1.2(2) . . . . ?
C00A C00J C00O C00Y -174.78(13) . . . . ?
C00O C00J C00P C00X -1.4(2) . . . . ?
C00A C00J C00P C00X 174.58(13) . . . . ?
C00B C00K C00Q C00V 0.7(2) . . . . ?
O4 C00K C00Q C00V 179.28(13) . . . . ?
C00K C00B C00R C00W -0.4(2) . . . . ?
O5 C00B C00R C00W -178.80(13) . . . . ?
C00H C00L C00S F002 50.29(17) . . . . ?
C00G C00L C00S F002 -130.47(14) . . . . ?
C00H C00L C00S F003 171.19(13) . . . . ?
C00G C00L C00S F003 -9.56(19) . . . . ?
C00H C00L C00S F007 -68.98(17) . . . . ?
C00G C00L C00S F007 110.26(15) . . . . ?
C00I C00F C00T C00U 0.0(2) . . . . ?
O3 C00F C00T C00U 178.78(13) . . . . ?
C00M C00N C00U C00T 0.1(2) . . . . ?
C00F C00T C00U C00N -0.3(2) . . . . ?
C00K C00Q C00V C00W -0.5(2) . . . . ?
C00Q C00V C00W C00R -0.2(2) . . . . ?
C00B C00R C00W C00V 0.6(2) . . . . ?
C00J C00P C00X C00Z 0.3(2) . . . . ?
C00J C00O C00Y C00Z 0.0(2) . . . . ?
C00O C00Y C00Z C00X -1.1(2) . . . . ?
C00O C00Y C00Z C6 175.78(14) . . . . ?
C00P C00X C00Z C00Y 0.9(2) . . . . ?
C00P C00X C00Z C6 -175.93(14) . . . . ?
C010 C012 C014 C010 0.5(3) 2_667 . . . ?
C012 C010 C014 C012 -0.5(3) 2_667 . . . ?
C018 C015 C016 C018 0.3(3) . . . 2_767 ?
C016 C015 C018 C016 -0.3(3) . . . 2_767 ?
C00Y C00Z C6 F2_1 64.3(4) . . . . ?
C00X C00Z C6 F2_1 -118.9(4) . . . . ?
C00Y C00Z C6 F2_11 -100.2(4) . . . . ?
C00X C00Z C6 F2_11 76.7(4) . . . . ?
C00Y C00Z C6 F1_11 122.3(3) . . . . ?
C00X C00Z C6 F1_11 -60.8(4) . . . . ?
C00Y C00Z C6 F1_1 -74.3(3) . . . . ?
C00X C00Z C6 F1_1 102.6(3) . . . . ?
C00Y C00Z C6 F3_1 -178.5(2) . . . . ?
C00X C00Z C6 F3_1 -1.7(3) . . . . ?
C00Y C00Z C6 F3_11 14.2(3) . . . . ?
C00X C00Z C6 F3_11 -168.9(2) . . . . ?

_refine_diff_density_max         0.386
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.043



####################################################################### 
# 
# 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_compound_8a
_database_code_depnum_ccdc_archive 'CCDC 2202546'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-08-20 deposited with the CCDC.	2023-01-27 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         'C28 H22 B4 O8, 0.5(C6 H6)'
_chemical_formula_sum            'C31 H25 B4 O8'
_chemical_formula_weight         568.75

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'
O O 0.0492 0.0322 '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                   10.03360(10)
_cell_length_b                   12.4047(2)
_cell_length_c                   12.9515(3)
_cell_angle_alpha                62.329(2)
_cell_angle_beta                 78.2950(10)
_cell_angle_gamma                83.9380(10)
_cell_volume                     1397.82(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    17773
_cell_measurement_theta_min      3.9370
_cell_measurement_theta_max      77.3570

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_F_000             590
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.127
_exptl_absorpt_coefficient_mu    0.773
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.49a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_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_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29158
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.914
_diffrn_reflns_theta_max         74.497
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5723
_reflns_number_gt                5276
_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_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (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)+(0.0552P)²+0.6789P] 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         5723
_refine_ls_number_parameters     416
_refine_ls_number_restraints     237
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1144
_refine_ls_wR_factor_gt          0.1120
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.006
_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
O001 O 0.74981(9) 0.39141(8) 0.69151(9) 0.0250(2) Uani 1 1 d . . . . .
B1 B 0.64355(15) 0.31142(13) 0.72853(13) 0.0231(3) Uani 1 1 d . . . . .
O002 O 0.61305(9) 0.03049(8) 0.71487(9) 0.0266(2) Uani 1 1 d . . . . .
B2 B 0.56290(15) 0.10098(13) 0.77238(13) 0.0232(3) Uani 1 1 d . . . . .
O004 O 0.42236(10) 0.09892(8) 0.79897(9) 0.0258(2) Uani 1 1 d . . . . .
O005 O 0.52535(9) 0.37250(8) 0.69273(9) 0.0275(2) Uani 1 1 d . . . . .
C009 C 0.69585(14) 0.50552(12) 0.62646(12) 0.0240(3) Uani 1 1 d . . . . .
C00A C 0.56004(14) 0.49423(12) 0.62855(12) 0.0245(3) Uani 1 1 d . . . . .
C00B C 0.49844(13) -0.01883(12) 0.70779(12) 0.0248(3) Uani 1 1 d . . . . .
C00C C 0.38403(14) 0.02277(12) 0.75877(12) 0.0240(3) Uani 1 1 d . . . . .
C00G C 0.25458(14) -0.00987(13) 0.76518(13) 0.0287(3) Uani 1 1 d . . . . .
H00G H 0.177944 0.018868 0.799356 0.034 Uiso 1 1 calc R U . . .
C00H C 0.65327(13) 0.17018(12) 0.80836(12) 0.0235(3) Uani 1 1 d . . . . .
C00I C 0.58586(15) 0.15220(13) 0.93569(12) 0.0291(3) Uani 1 1 d . . . . .
H00A H 0.589978 0.067619 0.991179 0.044 Uiso 1 1 calc R U . . .
H00B H 0.492517 0.178990 0.935886 0.044 Uiso 1 1 calc R U . . .
H00C H 0.633851 0.199003 0.957875 0.044 Uiso 1 1 calc R U . . .
C00J C 0.24481(14) -0.08862(13) 0.71747(14) 0.0300(3) Uani 1 1 d . . . . .
H00J H 0.159438 -0.113631 0.720199 0.036 Uiso 1 1 calc R U . . .
C00K C 0.49109(15) -0.09569(13) 0.65954(14) 0.0316(3) Uani 1 1 d . . . . .
H00K H 0.568434 -0.123022 0.624724 0.038 Uiso 1 1 calc R U . . .
C00L C 0.35994(15) -0.13031(13) 0.66605(14) 0.0323(3) Uani 1 1 d . . . . .
H00L H 0.349769 -0.182632 0.635090 0.039 Uiso 1 1 calc R U . . .
C00M C 0.47913(16) 0.59248(13) 0.57173(14) 0.0317(3) Uani 1 1 d . . . . .
H00M H 0.387261 0.584518 0.574193 0.038 Uiso 1 1 calc R U . . .
C00O C 0.54348(18) 0.70518(13) 0.50999(13) 0.0349(3) Uani 1 1 d . . . . .
H00O H 0.492972 0.774462 0.469981 0.042 Uiso 1 1 calc R U . . .
C00T C 0.75980(17) 0.61626(13) 0.56608(14) 0.0343(3) Uani 1 1 d . . . . .
H00T H 0.851398 0.623712 0.564987 0.041 Uiso 1 1 calc R U . . .
C00U C 0.67934(19) 0.71657(13) 0.50668(14) 0.0378(4) Uani 1 1 d . . . . .
H00U H 0.718500 0.793111 0.463742 0.045 Uiso 1 1 calc R U . . .
C1_1 C 0.61258(18) 0.47156(16) 0.93406(16) 0.0411(4) Uiso 1 1 d . . . . .
H1_1 H 0.687897 0.452460 0.890058 0.049 Uiso 1 1 calc R U . . .
C2_1 C 0.57483(18) 0.39448(17) 1.05393(16) 0.0421(4) Uiso 1 1 d . . . . .
H2_1 H 0.624960 0.323645 1.090214 0.050 Uiso 1 1 calc R U . . .
C3_1 C 0.46231(18) 0.42288(16) 1.11989(16) 0.0412(4) Uiso 1 1 d . . . . .
H3_1 H 0.437258 0.371089 1.200186 0.049 Uiso 1 1 calc R U . . .
B1_2 B 0.8995(2) 0.19967(18) 0.82695(19) 0.0233(4) Uani 0.9179(16) 1 d D U P A
1
O2_2 O 0.86949(10) 0.23437(10) 0.91641(9) 0.0267(2) Uani 0.9179(16) 1 d . U P A
1
C3_2 C 0.98635(14) 0.28955(13) 0.90974(13) 0.0247(3) Uani 0.9179(16) 1 d . U P
A 1
C4_2 C 1.00915(18) 0.3402(2) 0.97934(17) 0.0330(4) Uani 0.9179(16) 1 d . U P A
1
H4_2 H 0.942497 0.342638 1.039717 0.040 Uiso 0.9179(16) 1 calc R U P A 1
C5_2 C 1.13901(18) 0.38785(17) 0.95334(17) 0.0330(4) Uani 0.9179(16) 1 d . U P
A 1
H5_2 H 1.159405 0.423641 0.997323 0.040 Uiso 0.9179(16) 1 calc R U P A 1
C6_2 C 1.23823(16) 0.38301(15) 0.86346(15) 0.0301(3) Uani 0.9179(16) 1 d . U P
A 1
H6_2 H 1.323636 0.414919 0.849248 0.036 Uiso 0.9179(16) 1 calc R U P A 1
C7_2 C 1.21261(15) 0.33132(14) 0.79400(15) 0.0287(3) Uani 0.9179(16) 1 d . U P
A 1
H7_2 H 1.278534 0.327805 0.733716 0.034 Uiso 0.9179(16) 1 calc R U P A 1
C8_2 C 1.08449(15) 0.28601(13) 0.81989(13) 0.0237(3) Uani 0.9179(16) 1 d . U P
A 1
O9_2 O 1.03217(10) 0.22874(9) 0.76685(9) 0.0254(2) Uani 0.9179(16) 1 d . U P A
1
C10_3 C 0.82243(16) -0.01082(14) 0.88923(15) 0.0265(3) Uani 0.9179(16) 1 d D U
P A 1
H10A_3 H 0.763684 -0.060396 0.879393 0.040 Uiso 0.9179(16) 1 calc R U P A 1
H10B_3 H 0.799060 -0.019442 0.968310 0.040 Uiso 0.9179(16) 1 calc R U P A 1
H10C_3 H 0.915271 -0.036299 0.875640 0.040 Uiso 0.9179(16) 1 calc R U P A 1
C10 C 0.8049(3) 0.12563(17) 0.79846(13) 0.0242(3) Uani 0.9179(16) 1 d D U P A 1
B1_4 B 0.8367(15) -0.0255(13) 0.8525(16) 0.0239(19) Uiso 0.0821(16) 1 d DG U P
A 2
O2_4 O 0.9565(9) -0.0844(8) 0.8908(9) 0.024(2) Uiso 0.0821(16) 1 d G U P A 2
C3_4 C 0.9218(10) -0.2055(9) 0.9624(11) 0.023(3) Uiso 0.0821(16) 1 d G U P A 2
C4_4 C 1.0035(17) -0.3024(15) 1.0205(17) 0.024(3) Uiso 0.0821(16) 1 d G U P A 2
H4_4 H 1.094499 -0.292286 1.019267 0.029 Uiso 0.0821(16) 1 calc R U P A 2
C5_4 C 0.9447(18) -0.4143(16) 1.0803(16) 0.026(3) Uiso 0.0821(16) 1 d . U P A 2
H5_4 H 0.998577 -0.483675 1.111969 0.031 Uiso 0.0821(16) 1 calc R U P A 2
C6_4 C 0.807(2) -0.4252(19) 1.0939(19) 0.028(3) Uiso 0.0821(16) 1 d . U P A 2
H6_4 H 0.769156 -0.500977 1.145100 0.033 Uiso 0.0821(16) 1 calc R U P A 2
C7_4 C 0.7215(17) -0.3297(15) 1.0356(15) 0.025(3) Uiso 0.0821(16) 1 d . U P A 2
H7_4 H 0.630099 -0.340378 1.038777 0.030 Uiso 0.0821(16) 1 calc R U P A 2
C8_4 C 0.7837(16) -0.2176(14) 0.9726(14) 0.022(2) Uiso 0.0821(16) 1 d . U P A 2
O9_4 O 0.7283(11) -0.1038(10) 0.9075(10) 0.023(2) Uiso 0.0821(16) 1 d . U P A 2
C15 C 0.928(3) 0.179(3) 0.819(2) 0.026(3) Uiso 0.0821(16) 1 d D U P A 2
H15A H 0.911063 0.170329 0.898169 0.038 Uiso 0.0821(16) 1 calc R U P A 2
H15B H 0.931343 0.264237 0.763563 0.038 Uiso 0.0821(16) 1 calc R U P A 2
H15C H 1.014200 0.141310 0.805567 0.038 Uiso 0.0821(16) 1 calc R U P A 2
C10B C 0.812(3) 0.1173(14) 0.8018(6) 0.0235(17) Uiso 0.0821(16) 1 d D U P A 2
B1_5 B 0.86371(15) 0.14799(13) 0.66790(14) 0.0234(3) Uani 1 1 d D . . . .
O2_5 O 0.81942(9) 0.24308(8) 0.56940(8) 0.0255(2) Uani 1 1 d . . . . .
C3_5 C 0.90849(14) 0.24261(13) 0.47261(13) 0.0268(3) Uani 1 1 d . . . . .
C4_5 C 0.91506(16) 0.32387(16) 0.35464(14) 0.0357(3) Uani 1 1 d . . . . .
H4_5 H 0.853544 0.388451 0.328870 0.043 Uiso 1 1 calc R U . . .
C5_5 C 1.01949(17) 0.30351(18) 0.27612(15) 0.0415(4) Uani 1 1 d . . . . .
H5_5 H 1.028781 0.356448 0.195598 0.050 Uiso 1 1 calc R U . . .
C6_5 C 1.11013(17) 0.20578(17) 0.31553(16) 0.0413(4) Uani 1 1 d . . . . .
H6_5 H 1.177573 0.194250 0.260497 0.050 Uiso 1 1 calc R U . . .
C7_5 C 1.10239(15) 0.12472(15) 0.43539(15) 0.0344(3) Uani 1 1 d . . . . .
H7_5 H 1.162912 0.059435 0.461888 0.041 Uiso 1 1 calc R U . . .
C8_5 C 0.99994(14) 0.14670(13) 0.51258(13) 0.0275(3) Uani 1 1 d . . . . .
O9_5 O 0.97217(10) 0.08521(8) 0.63489(9) 0.0271(2) 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
O001 C009 1.3865(16) . ?
O001 B1 1.3875(17) . ?
B1 O005 1.3794(18) . ?
B1 C00H 1.5718(19) . ?
O002 B2 1.3901(18) . ?
O002 C00B 1.3960(15) . ?
B2 O004 1.3821(18) . ?
B2 C00H 1.5758(19) . ?
O004 C00C 1.3879(16) . ?
O005 C00A 1.3857(16) . ?
C009 C00T 1.3766(19) . ?
C009 C00A 1.3780(19) . ?
C00A C00M 1.373(2) . ?
C00B C00K 1.375(2) . ?
C00B C00C 1.380(2) . ?
C00C C00G 1.3761(19) . ?
C00G C00J 1.397(2) . ?
C00G H00G 0.9300 . ?
C00H C10 1.564(3) . ?
C00H C00I 1.5699(19) . ?
C00H C10B 1.66(3) . ?
C00I H00A 0.9600 . ?
C00I H00B 0.9600 . ?
C00I H00C 0.9600 . ?
C00J C00L 1.388(2) . ?
C00J H00J 0.9300 . ?
C00K C00L 1.401(2) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00M C00O 1.398(2) . ?
C00M H00M 0.9300 . ?
C00O C00U 1.375(2) . ?
C00O H00O 0.9300 . ?
C00T C00U 1.394(2) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C1_1 C3_1 1.387(3) 2_667 ?
C1_1 C2_1 1.388(2) . ?
C1_1 H1_1 0.9300 . ?
C2_1 C3_1 1.390(2) . ?
C2_1 H2_1 0.9300 . ?
C3_1 H3_1 0.9300 . ?
B1_2 O2_2 1.383(2) . ?
B1_2 O9_2 1.389(2) . ?
B1_2 C10 1.588(2) . ?
O2_2 C3_2 1.3872(17) . ?
C3_2 C8_2 1.378(2) . ?
C3_2 C4_2 1.379(2) . ?
C4_2 C5_2 1.400(3) . ?
C4_2 H4_2 0.9300 . ?
C5_2 C6_2 1.390(3) . ?
C5_2 H5_2 0.9300 . ?
C6_2 C7_2 1.397(2) . ?
C6_2 H6_2 0.9300 . ?
C7_2 C8_2 1.372(2) . ?
C7_2 H7_2 0.9300 . ?
C8_2 O9_2 1.3894(17) . ?
C10_3 C10 1.565(2) . ?
C10_3 H10A_3 0.9600 . ?
C10_3 H10B_3 0.9600 . ?
C10_3 H10C_3 0.9600 . ?
C10 B1_5 1.574(2) . ?
B1_4 O9_4 1.379(18) . ?
B1_4 O2_4 1.394(10) . ?
B1_4 C10B 1.588(6) . ?
O2_4 C3_4 1.386(10) . ?
C3_4 C4_4 1.374(10) . ?
C3_4 C8_4 1.382(18) . ?
C4_4 C5_4 1.37(2) . ?
C4_4 H4_4 0.9300 . ?
C5_4 C6_4 1.37(3) . ?
C5_4 H5_4 0.9300 . ?
C6_4 C7_4 1.39(2) . ?
C6_4 H6_4 0.9300 . ?
C7_4 C8_4 1.38(2) . ?
C7_4 H7_4 0.9300 . ?
C8_4 O9_4 1.389(19) . ?
C15 C10B 1.566(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C10B B1_5 1.576(5) . ?
B1_5 O9_5 1.3839(18) . ?
B1_5 O2_5 1.3921(18) . ?
O2_5 C3_5 1.3862(17) . ?
C3_5 C4_5 1.378(2) . ?
C3_5 C8_5 1.384(2) . ?
C4_5 C5_5 1.395(2) . ?
C4_5 H4_5 0.9300 . ?
C5_5 C6_5 1.392(3) . ?
C5_5 H5_5 0.9300 . ?
C6_5 C7_5 1.395(3) . ?
C6_5 H6_5 0.9300 . ?
C7_5 C8_5 1.381(2) . ?
C7_5 H7_5 0.9300 . ?
C8_5 O9_5 1.3828(18) . ?

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
C009 O001 B1 105.09(10) . . ?
O005 B1 O001 111.34(12) . . ?
O005 B1 C00H 123.99(12) . . ?
O001 B1 C00H 124.54(12) . . ?
B2 O002 C00B 105.29(10) . . ?
O004 B2 O002 111.29(11) . . ?
O004 B2 C00H 123.71(12) . . ?
O002 B2 C00H 124.96(12) . . ?
B2 O004 C00C 105.30(11) . . ?
B1 O005 C00A 105.32(10) . . ?
C00T C009 C00A 122.07(13) . . ?
C00T C009 O001 128.88(13) . . ?
C00A C009 O001 109.05(11) . . ?
C00M C00A C009 122.41(13) . . ?
C00M C00A O005 128.44(13) . . ?
C009 C00A O005 109.14(11) . . ?
C00K C00B C00C 122.33(12) . . ?
C00K C00B O002 129.12(13) . . ?
C00C C00B O002 108.55(11) . . ?
C00G C00C C00B 122.40(13) . . ?
C00G C00C O004 128.04(13) . . ?
C00B C00C O004 109.56(11) . . ?
C00C C00G C00J 116.22(13) . . ?
C00C C00G H00G 121.9 . . ?
C00J C00G H00G 121.9 . . ?
C10 C00H C00I 113.96(11) . . ?
C10 C00H B1 110.29(12) . . ?
C00I C00H B1 103.94(11) . . ?
C10 C00H B2 110.92(13) . . ?
C00I C00H B2 107.15(11) . . ?
B1 C00H B2 110.33(11) . . ?
C00I C00H C10B 112.8(3) . . ?
B1 C00H C10B 112.6(6) . . ?
B2 C00H C10B 109.8(7) . . ?
C00H C00I H00A 109.5 . . ?
C00H C00I H00B 109.5 . . ?
H00A C00I H00B 109.5 . . ?
C00H C00I H00C 109.5 . . ?
H00A C00I H00C 109.5 . . ?
H00B C00I H00C 109.5 . . ?
C00L C00J C00G 121.34(13) . . ?
C00L C00J H00J 119.3 . . ?
C00G C00J H00J 119.3 . . ?
C00B C00K C00L 115.91(13) . . ?
C00B C00K H00K 122.0 . . ?
C00L C00K H00K 122.0 . . ?
C00J C00L C00K 121.79(13) . . ?
C00J C00L H00L 119.1 . . ?
C00K C00L H00L 119.1 . . ?
C00A C00M C00O 115.83(14) . . ?
C00A C00M H00M 122.1 . . ?
C00O C00M H00M 122.1 . . ?
C00U C00O C00M 121.90(14) . . ?
C00U C00O H00O 119.1 . . ?
C00M C00O H00O 119.1 . . ?
C009 C00T C00U 116.14(14) . . ?
C009 C00T H00T 121.9 . . ?
C00U C00T H00T 121.9 . . ?
C00O C00U C00T 121.64(14) . . ?
C00O C00U H00U 119.2 . . ?
C00T C00U H00U 119.2 . . ?
C3_1 C1_1 C2_1 119.83(17) 2_667 . ?
C3_1 C1_1 H1_1 120.1 2_667 . ?
C2_1 C1_1 H1_1 120.1 . . ?
C1_1 C2_1 C3_1 120.18(17) . . ?
C1_1 C2_1 H2_1 119.9 . . ?
C3_1 C2_1 H2_1 119.9 . . ?
C1_1 C3_1 C2_1 119.99(17) 2_667 . ?
C1_1 C3_1 H3_1 120.0 2_667 . ?
C2_1 C3_1 H3_1 120.0 . . ?
O2_2 B1_2 O9_2 111.37(16) . . ?
O2_2 B1_2 C10 126.94(15) . . ?
O9_2 B1_2 C10 121.50(18) . . ?
B1_2 O2_2 C3_2 105.26(13) . . ?
C8_2 C3_2 C4_2 122.44(14) . . ?
C8_2 C3_2 O2_2 109.19(12) . . ?
C4_2 C3_2 O2_2 128.36(14) . . ?
C3_2 C4_2 C5_2 115.74(16) . . ?
C3_2 C4_2 H4_2 122.1 . . ?
C5_2 C4_2 H4_2 122.1 . . ?
C6_2 C5_2 C4_2 121.68(15) . . ?
C6_2 C5_2 H5_2 119.2 . . ?
C4_2 C5_2 H5_2 119.2 . . ?
C5_2 C6_2 C7_2 121.52(14) . . ?
C5_2 C6_2 H6_2 119.2 . . ?
C7_2 C6_2 H6_2 119.2 . . ?
C8_2 C7_2 C6_2 116.10(14) . . ?
C8_2 C7_2 H7_2 121.9 . . ?
C6_2 C7_2 H7_2 121.9 . . ?
C7_2 C8_2 C3_2 122.51(14) . . ?
C7_2 C8_2 O9_2 128.36(14) . . ?
C3_2 C8_2 O9_2 109.11(12) . . ?
B1_2 O9_2 C8_2 105.05(13) . . ?
C10 C10_3 H10A_3 109.5 . . ?
C10 C10_3 H10B_3 109.5 . . ?
H10A_3 C10_3 H10B_3 109.5 . . ?
C10 C10_3 H10C_3 109.5 . . ?
H10A_3 C10_3 H10C_3 109.5 . . ?
H10B_3 C10_3 H10C_3 109.5 . . ?
C00H C10 C10_3 112.25(15) . . ?
C00H C10 B1_5 110.22(15) . . ?
C10_3 C10 B1_5 111.25(15) . . ?
C00H C10 B1_2 111.77(14) . . ?
C10_3 C10 B1_2 105.30(16) . . ?
B1_5 C10 B1_2 105.77(16) . . ?
O9_4 B1_4 O2_4 110.9(9) . . ?
O9_4 B1_4 C10B 120.4(15) . . ?
O2_4 B1_4 C10B 123.6(15) . . ?
C3_4 O2_4 B1_4 105.2 . . ?
C4_4 C3_4 C8_4 122.1(9) . . ?
C4_4 C3_4 O2_4 128.7 . . ?
C8_4 C3_4 O2_4 109.1(9) . . ?
C5_4 C4_4 C3_4 116.7(13) . . ?
C5_4 C4_4 H4_4 121.6 . . ?
C3_4 C4_4 H4_4 121.6 . . ?
C4_4 C5_4 C6_4 120.6(17) . . ?
C4_4 C5_4 H5_4 119.7 . . ?
C6_4 C5_4 H5_4 119.7 . . ?
C5_4 C6_4 C7_4 124(2) . . ?
C5_4 C6_4 H6_4 118.0 . . ?
C7_4 C6_4 H6_4 118.0 . . ?
C8_4 C7_4 C6_4 114.2(16) . . ?
C8_4 C7_4 H7_4 122.9 . . ?
C6_4 C7_4 H7_4 122.9 . . ?
C3_4 C8_4 C7_4 121.8(14) . . ?
C3_4 C8_4 O9_4 108.8(12) . . ?
C7_4 C8_4 O9_4 129.4(14) . . ?
B1_4 O9_4 C8_4 105.7(11) . . ?
C10B C15 H15A 109.5 . . ?
C10B C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10B C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C15 C10B B1_5 98.6(16) . . ?
C15 C10B B1_4 111(2) . . ?
B1_5 C10B B1_4 95.7(9) . . ?
C15 C10B C00H 121.0(13) . . ?
B1_5 C10B C00H 105.3(13) . . ?
B1_4 C10B C00H 118.5(16) . . ?
O9_5 B1_5 O2_5 111.33(12) . . ?
O9_5 B1_5 C10 125.47(14) . . ?
O2_5 B1_5 C10 122.95(14) . . ?
O9_5 B1_5 C10B 121.3(9) . . ?
O2_5 B1_5 C10B 127.2(8) . . ?
C3_5 O2_5 B1_5 105.18(11) . . ?
C4_5 C3_5 C8_5 122.75(14) . . ?
C4_5 C3_5 O2_5 128.44(14) . . ?
C8_5 C3_5 O2_5 108.75(12) . . ?
C3_5 C4_5 C5_5 116.01(16) . . ?
C3_5 C4_5 H4_5 122.0 . . ?
C5_5 C4_5 H4_5 122.0 . . ?
C6_5 C5_5 C4_5 121.52(16) . . ?
C6_5 C5_5 H5_5 119.2 . . ?
C4_5 C5_5 H5_5 119.2 . . ?
C5_5 C6_5 C7_5 121.70(15) . . ?
C5_5 C6_5 H6_5 119.1 . . ?
C7_5 C6_5 H6_5 119.1 . . ?
C8_5 C7_5 C6_5 116.35(15) . . ?
C8_5 C7_5 H7_5 121.8 . . ?
C6_5 C7_5 H7_5 121.8 . . ?
C7_5 C8_5 O9_5 128.79(14) . . ?
C7_5 C8_5 C3_5 121.65(15) . . ?
O9_5 C8_5 C3_5 109.54(12) . . ?
C8_5 O9_5 B1_5 105.11(11) . . ?

_refine_diff_density_max         0.451
_refine_diff_density_min         -0.353
_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_compound_4
_database_code_depnum_ccdc_archive 'CCDC 2202548'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-08-20 deposited with the CCDC.	2023-01-27 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         'C28 H22 B2 O4'
_chemical_formula_sum            'C28 H22 B2 O4'
_chemical_formula_weight         444.07

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'
O O 0.0492 0.0322 '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                   10.3698(2)
_cell_length_b                   10.8321(2)
_cell_length_c                   11.1405(3)
_cell_angle_alpha                94.791(2)
_cell_angle_beta                 108.533(2)
_cell_angle_gamma                103.715(2)
_cell_volume                     1135.37(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    15597
_cell_measurement_theta_min      4.2560
_cell_measurement_theta_max      77.0090

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.675
_shelx_estimated_absorpt_T_min   0.882
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(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_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23004
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.249
_diffrn_reflns_theta_max         72.114
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4475
_reflns_number_gt                4102
_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_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (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)+(0.0493P)²+0.3630P] 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         4475
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0985
_refine_ls_wR_factor_gt          0.0959
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
O001 O 0.56380(8) 0.60310(7) 0.34557(8) 0.01825(18) Uani 1 1 d . . . . .
B1 B 0.72632(13) 0.53460(12) 0.67051(12) 0.0177(3) Uani 1 1 d . . . . .
O002 O 0.74600(8) 0.51534(7) 0.79561(7) 0.01847(18) Uani 1 1 d . . . . .
B2 B 0.70099(14) 0.60043(12) 0.41235(12) 0.0177(3) Uani 1 1 d . . . . .
O003 O 0.67868(9) 0.64340(8) 0.64640(8) 0.01942(18) Uani 1 1 d . . . . .
O004 O 0.79898(9) 0.71742(8) 0.42494(8) 0.02036(19) Uani 1 1 d . . . . .
C005 C 0.66460(12) 0.68964(11) 0.76023(11) 0.0176(2) Uani 1 1 d . . . . .
C006 C 0.70458(12) 0.61166(11) 0.84934(11) 0.0176(2) Uani 1 1 d . . . . .
C007 C 0.75647(12) 0.44696(11) 0.57127(11) 0.0177(2) Uani 1 1 d . . . . .
C008 C 0.57800(13) 0.72624(11) 0.31494(11) 0.0182(2) Uani 1 1 d . . . . .
C009 C 0.79759(12) 0.33065(11) 0.61524(10) 0.0176(2) Uani 1 1 d . . . . .
C00A C 0.78085(12) 0.40534(10) 0.35401(11) 0.0172(2) Uani 1 1 d . . . . .
C00B C 0.89506(12) 0.35123(11) 0.38506(11) 0.0184(2) Uani 1 1 d . . . . .
H00B H 0.949634 0.356051 0.472704 0.022 Uiso 1 1 calc R U . . .
C00C C 0.74454(12) 0.47678(11) 0.45347(11) 0.0174(2) Uani 1 1 d . . . . .
C00D C 0.71969(13) 0.79485(11) 0.36283(11) 0.0194(2) Uani 1 1 d . . . . .
C00E C 0.70455(12) 0.39707(11) 0.22373(11) 0.0200(2) Uani 1 1 d . . . . .
H00E H 0.628006 0.434567 0.199813 0.024 Uiso 1 1 calc R U . . .
C00F C 0.70108(13) 0.63352(11) 0.97169(11) 0.0214(2) Uani 1 1 d . . . . .
H00F H 0.727332 0.578912 1.032046 0.026 Uiso 1 1 calc R U . . .
C00G C 0.74787(14) 0.09867(11) 0.60083(12) 0.0237(3) Uani 1 1 d . . . . .
H00G H 0.686804 0.014973 0.560824 0.028 Uiso 1 1 calc R U . . .
C00H C 0.92163(13) 0.34401(11) 0.71864(11) 0.0210(2) Uani 1 1 d . . . . .
H00H H 0.980899 0.427684 0.761106 0.025 Uiso 1 1 calc R U . . .
C00I C 0.47380(13) 0.77749(11) 0.24665(11) 0.0212(2) Uani 1 1 d . . . . .
H00I H 0.376675 0.729797 0.214207 0.025 Uiso 1 1 calc R U . . .
C00J C 0.71111(13) 0.20658(11) 0.55684(11) 0.0212(2) Uani 1 1 d . . . . .
H00J H 0.626182 0.195552 0.486248 0.025 Uiso 1 1 calc R U . . .
C00K C 0.61989(13) 0.79498(11) 0.78879(12) 0.0213(2) Uani 1 1 d . . . . .
H00K H 0.592127 0.848120 0.727309 0.026 Uiso 1 1 calc R U . . .
C00L C 0.92935(12) 0.29073(11) 0.28936(11) 0.0194(2) Uani 1 1 d . . . . .
H00L H 1.007539 0.255312 0.312928 0.023 Uiso 1 1 calc R U . . .
C00M C 0.65687(13) 0.74028(12) 1.00212(11) 0.0230(3) Uani 1 1 d . . . . .
H00M H 0.653502 0.759440 1.085672 0.028 Uiso 1 1 calc R U . . .
C00N C 0.73862(13) 0.33493(12) 0.12845(11) 0.0218(2) Uani 1 1 d . . . . .
H00N H 0.683816 0.329342 0.040728 0.026 Uiso 1 1 calc R U . . .
C00O C 0.61769(13) 0.81915(11) 0.91313(12) 0.0230(3) Uani 1 1 d . . . . .
H00O H 0.588692 0.891312 0.937416 0.028 Uiso 1 1 calc R U . . .
C00P C 0.51953(15) 0.90419(12) 0.22787(12) 0.0249(3) Uani 1 1 d . . . . .
H00P H 0.451417 0.943822 0.181008 0.030 Uiso 1 1 calc R U . . .
C00Q C 0.85183(13) 0.28070(11) 0.15949(12) 0.0211(2) Uani 1 1 d . . . . .
C00R C 0.87259(14) 0.11179(12) 0.70241(12) 0.0240(3) Uani 1 1 d . . . . .
C00S C 0.76599(14) 0.92011(12) 0.34543(12) 0.0248(3) Uani 1 1 d . . . . .
H00S H 0.863302 0.967200 0.378942 0.030 Uiso 1 1 calc R U . . .
C00T C 0.66143(15) 0.97383(12) 0.27560(12) 0.0264(3) Uani 1 1 d . . . . .
H00T H 0.688105 1.059661 0.260565 0.032 Uiso 1 1 calc R U . . .
C00U C 0.95914(13) 0.23581(12) 0.75996(12) 0.0243(3) Uani 1 1 d . . . . .
H00U H 1.045493 0.246601 0.828802 0.029 Uiso 1 1 calc R U . . .
C00V C 0.88828(16) 0.21376(14) 0.05591(13) 0.0311(3) Uani 1 1 d . . . . .
H00A H 0.859905 0.251357 -0.022061 0.047 Uiso 1 1 calc R U . . .
H00C H 0.838026 0.121636 0.037215 0.047 Uiso 1 1 calc R U . . .
H00D H 0.990612 0.224721 0.085165 0.047 Uiso 1 1 calc R U . . .
C00W C 0.91374(16) -0.00397(13) 0.75157(15) 0.0344(3) Uani 1 1 d . . . . .
H00Q H 1.016932 0.013162 0.780073 0.052 Uiso 1 1 calc R U . . .
H00R H 0.869267 -0.079306 0.682610 0.052 Uiso 1 1 calc R U . . .
H00V H 0.881750 -0.020993 0.823964 0.052 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
O001 B2 1.3887(15) . ?
O001 C008 1.3900(13) . ?
B1 O002 1.3840(15) . ?
B1 O003 1.3964(15) . ?
B1 C007 1.5513(17) . ?
O002 C006 1.3796(13) . ?
B2 O004 1.3882(15) . ?
B2 C00C 1.5702(16) . ?
O003 C005 1.3880(13) . ?
O004 C00D 1.3859(14) . ?
C005 C00K 1.3792(16) . ?
C005 C006 1.3840(16) . ?
C006 C00F 1.3772(16) . ?
C007 C00C 1.3523(16) . ?
C007 C009 1.4947(15) . ?
C008 C00I 1.3737(17) . ?
C008 C00D 1.3832(17) . ?
C009 C00H 1.3944(17) . ?
C009 C00J 1.3946(17) . ?
C00A C00E 1.3983(16) . ?
C00A C00B 1.4031(16) . ?
C00A C00C 1.4927(15) . ?
C00B C00L 1.3883(16) . ?
C00B H00B 0.9500 . ?
C00D C00S 1.3795(17) . ?
C00E C00N 1.3915(17) . ?
C00E H00E 0.9500 . ?
C00F C00M 1.3954(17) . ?
C00F H00F 0.9500 . ?
C00G C00R 1.3889(19) . ?
C00G C00J 1.3928(17) . ?
C00G H00G 0.9500 . ?
C00H C00U 1.3890(17) . ?
C00H H00H 0.9500 . ?
C00I C00P 1.3982(17) . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
C00K C00O 1.3965(17) . ?
C00K H00K 0.9500 . ?
C00L C00Q 1.3944(17) . ?
C00L H00L 0.9500 . ?
C00M C00O 1.3885(18) . ?
C00M H00M 0.9500 . ?
C00N C00Q 1.3949(17) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00P C00T 1.388(2) . ?
C00P H00P 0.9500 . ?
C00Q C00V 1.5058(17) . ?
C00R C00U 1.3927(19) . ?
C00R C00W 1.5080(17) . ?
C00S C00T 1.3993(19) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00V H00A 0.9800 . ?
C00V H00C 0.9800 . ?
C00V H00D 0.9800 . ?
C00W H00Q 0.9800 . ?
C00W H00R 0.9800 . ?
C00W H00V 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
B2 O001 C008 104.89(9) . . ?
O002 B1 O003 111.50(10) . . ?
O002 B1 C007 123.76(10) . . ?
O003 B1 C007 124.73(10) . . ?
C006 O002 B1 105.10(9) . . ?
O004 B2 O001 111.64(10) . . ?
O004 B2 C00C 123.03(10) . . ?
O001 B2 C00C 124.89(10) . . ?
C005 O003 B1 104.77(9) . . ?
C00D O004 B2 105.03(9) . . ?
C00K C005 C006 122.05(11) . . ?
C00K C005 O003 129.00(10) . . ?
C006 C005 O003 108.95(10) . . ?
C00F C006 O002 128.16(10) . . ?
C00F C006 C005 122.21(11) . . ?
O002 C006 C005 109.63(10) . . ?
C00C C007 C009 123.87(10) . . ?
C00C C007 B1 120.56(10) . . ?
C009 C007 B1 115.57(10) . . ?
C00I C008 C00D 122.57(11) . . ?
C00I C008 O001 128.25(11) . . ?
C00D C008 O001 109.17(10) . . ?
C00H C009 C00J 118.41(10) . . ?
C00H C009 C007 120.53(10) . . ?
C00J C009 C007 121.02(10) . . ?
C00E C00A C00B 117.52(10) . . ?
C00E C00A C00C 119.74(10) . . ?
C00B C00A C00C 122.64(10) . . ?
C00L C00B C00A 120.85(11) . . ?
C00L C00B H00B 119.6 . . ?
C00A C00B H00B 119.6 . . ?
C007 C00C C00A 125.23(10) . . ?
C007 C00C B2 121.72(10) . . ?
C00A C00C B2 112.88(9) . . ?
C00S C00D C008 122.09(11) . . ?
C00S C00D O004 128.62(11) . . ?
C008 C00D O004 109.28(10) . . ?
C00N C00E C00A 121.24(11) . . ?
C00N C00E H00E 119.4 . . ?
C00A C00E H00E 119.4 . . ?
C006 C00F C00M 116.33(11) . . ?
C006 C00F H00F 121.8 . . ?
C00M C00F H00F 121.8 . . ?
C00R C00G C00J 120.89(11) . . ?
C00R C00G H00G 119.6 . . ?
C00J C00G H00G 119.6 . . ?
C00U C00H C009 120.45(11) . . ?
C00U C00H H00H 119.8 . . ?
C009 C00H H00H 119.8 . . ?
C008 C00I C00P 115.85(12) . . ?
C008 C00I H00I 122.1 . . ?
C00P C00I H00I 122.1 . . ?
C00G C00J C009 120.75(11) . . ?
C00G C00J H00J 119.6 . . ?
C009 C00J H00J 119.6 . . ?
C005 C00K C00O 116.27(11) . . ?
C005 C00K H00K 121.9 . . ?
C00O C00K H00K 121.9 . . ?
C00B C00L C00Q 121.61(11) . . ?
C00B C00L H00L 119.2 . . ?
C00Q C00L H00L 119.2 . . ?
C00O C00M C00F 121.53(11) . . ?
C00O C00M H00M 119.2 . . ?
C00F C00M H00M 119.2 . . ?
C00E C00N C00Q 121.16(11) . . ?
C00E C00N H00N 119.4 . . ?
C00Q C00N H00N 119.4 . . ?
C00M C00O C00K 121.60(11) . . ?
C00M C00O H00O 119.2 . . ?
C00K C00O H00O 119.2 . . ?
C00T C00P C00I 121.99(12) . . ?
C00T C00P H00P 119.0 . . ?
C00I C00P H00P 119.0 . . ?
C00L C00Q C00N 117.61(11) . . ?
C00L C00Q C00V 121.50(11) . . ?
C00N C00Q C00V 120.89(11) . . ?
C00G C00R C00U 118.20(11) . . ?
C00G C00R C00W 121.58(12) . . ?
C00U C00R C00W 120.21(12) . . ?
C00D C00S C00T 116.18(12) . . ?
C00D C00S H00S 121.9 . . ?
C00T C00S H00S 121.9 . . ?
C00P C00T C00S 121.30(11) . . ?
C00P C00T H00T 119.3 . . ?
C00S C00T H00T 119.3 . . ?
C00H C00U C00R 121.27(12) . . ?
C00H C00U H00U 119.4 . . ?
C00R C00U H00U 119.4 . . ?
C00Q C00V H00A 109.5 . . ?
C00Q C00V H00C 109.5 . . ?
H00A C00V H00C 109.5 . . ?
C00Q C00V H00D 109.5 . . ?
H00A C00V H00D 109.5 . . ?
H00C C00V H00D 109.5 . . ?
C00R C00W H00Q 109.5 . . ?
C00R C00W H00R 109.5 . . ?
H00Q C00W H00R 109.5 . . ?
C00R C00W H00V 109.5 . . ?
H00Q C00W H00V 109.5 . . ?
H00R C00W H00V 109.5 . . ?

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
O003 B1 O002 C006 2.23(12) . . . . ?
C007 B1 O002 C006 -178.81(11) . . . . ?
C008 O001 B2 O004 0.48(12) . . . . ?
C008 O001 B2 C00C -171.98(10) . . . . ?
O002 B1 O003 C005 -1.91(12) . . . . ?
C007 B1 O003 C005 179.14(11) . . . . ?
O001 B2 O004 C00D -0.49(12) . . . . ?
C00C B2 O004 C00D 172.14(10) . . . . ?
B1 O003 C005 C00K -179.49(12) . . . . ?
B1 O003 C005 C006 0.81(12) . . . . ?
B1 O002 C006 C00F 178.58(12) . . . . ?
B1 O002 C006 C005 -1.66(12) . . . . ?
C00K C005 C006 C00F 0.59(18) . . . . ?
O003 C005 C006 C00F -179.68(10) . . . . ?
C00K C005 C006 O002 -179.19(10) . . . . ?
O003 C005 C006 O002 0.54(13) . . . . ?
O002 B1 C007 C00C -175.24(11) . . . . ?
O003 B1 C007 C00C 3.58(18) . . . . ?
O002 B1 C007 C009 5.06(16) . . . . ?
O003 B1 C007 C009 -176.12(10) . . . . ?
B2 O001 C008 C00I 178.58(11) . . . . ?
B2 O001 C008 C00D -0.28(12) . . . . ?
C00C C007 C009 C00H 117.27(13) . . . . ?
B1 C007 C009 C00H -63.04(14) . . . . ?
C00C C007 C009 C00J -64.76(16) . . . . ?
B1 C007 C009 C00J 114.94(12) . . . . ?
C00E C00A C00B C00L -0.65(16) . . . . ?
C00C C00A C00B C00L -176.96(10) . . . . ?
C009 C007 C00C C00A -5.01(18) . . . . ?
B1 C007 C00C C00A 175.31(10) . . . . ?
C009 C007 C00C B2 -179.97(10) . . . . ?
B1 C007 C00C B2 0.35(17) . . . . ?
C00E C00A C00C C007 147.64(12) . . . . ?
C00B C00A C00C C007 -36.12(17) . . . . ?
C00E C00A C00C B2 -37.01(14) . . . . ?
C00B C00A C00C B2 139.22(11) . . . . ?
O004 B2 C00C C007 93.66(14) . . . . ?
O001 B2 C00C C007 -94.70(14) . . . . ?
O004 B2 C00C C00A -81.87(13) . . . . ?
O001 B2 C00C C00A 89.77(13) . . . . ?
C00I C008 C00D C00S 0.19(18) . . . . ?
O001 C008 C00D C00S 179.14(10) . . . . ?
C00I C008 C00D O004 -178.95(10) . . . . ?
O001 C008 C00D O004 -0.01(12) . . . . ?
B2 O004 C00D C00S -178.78(12) . . . . ?
B2 O004 C00D C008 0.30(12) . . . . ?
C00B C00A C00E C00N 1.41(17) . . . . ?
C00C C00A C00E C00N 177.84(11) . . . . ?
O002 C006 C00F C00M 178.79(11) . . . . ?
C005 C006 C00F C00M -0.94(18) . . . . ?
C00J C009 C00H C00U 1.50(17) . . . . ?
C007 C009 C00H C00U 179.53(11) . . . . ?
C00D C008 C00I C00P 0.12(17) . . . . ?
O001 C008 C00I C00P -178.61(10) . . . . ?
C00R C00G C00J C009 -1.11(18) . . . . ?
C00H C009 C00J C00G 0.02(17) . . . . ?
C007 C009 C00J C00G -178.00(10) . . . . ?
C006 C005 C00K C00O 0.27(17) . . . . ?
O003 C005 C00K C00O -179.40(11) . . . . ?
C00A C00B C00L C00Q -0.36(17) . . . . ?
C006 C00F C00M C00O 0.47(18) . . . . ?
C00A C00E C00N C00Q -1.19(18) . . . . ?
C00F C00M C00O C00K 0.4(2) . . . . ?
C005 C00K C00O C00M -0.74(18) . . . . ?
C008 C00I C00P C00T -0.15(17) . . . . ?
C00B C00L C00Q C00N 0.62(17) . . . . ?
C00B C00L C00Q C00V -179.32(11) . . . . ?
C00E C00N C00Q C00L 0.15(18) . . . . ?
C00E C00N C00Q C00V -179.91(12) . . . . ?
C00J C00G C00R C00U 0.67(18) . . . . ?
C00J C00G C00R C00W 179.77(11) . . . . ?
C008 C00D C00S C00T -0.45(17) . . . . ?
O004 C00D C00S C00T 178.52(11) . . . . ?
C00I C00P C00T C00S -0.11(19) . . . . ?
C00D C00S C00T C00P 0.41(18) . . . . ?
C009 C00H C00U C00R -1.97(18) . . . . ?
C00G C00R C00U C00H 0.86(18) . . . . ?
C00W C00R C00U C00H -178.26(12) . . . . ?

_refine_diff_density_max         0.240
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.046



####################################################################### 
# 
# 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_compound_4NHC
_database_code_depnum_ccdc_archive 'CCDC 2202547'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-08-20 deposited with the CCDC.	2023-01-27 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         'C39 H42 B2 N2 O4'
_chemical_formula_sum            'C39 H42 B2 N2 O4'
_chemical_formula_weight         624.36

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.35860(10)
_cell_length_b                   16.2208(2)
_cell_length_c                   20.3367(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.8820(10)
_cell_angle_gamma                90
_cell_volume                     3404.67(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20782
_cell_measurement_theta_min      2.1720
_cell_measurement_theta_max      77.1750

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.608
_shelx_estimated_absorpt_T_min   0.858
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(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_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34811
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.490
_diffrn_reflns_theta_max         72.124
_diffrn_reflns_theta_full        67.684
_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             6704
_reflns_number_gt                5938
_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_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (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)+(0.0494P)²+0.9540P] 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         6704
_refine_ls_number_parameters     432
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0987
_refine_ls_wR_factor_gt          0.0953
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
O001 O 0.71889(7) 0.65352(5) 0.80098(4) 0.01847(17) Uani 1 1 d . . . . .
B1 B 0.62655(12) 0.68519(8) 0.74333(6) 0.0186(2) Uani 1 1 d . . . . .
O002 O 0.51343(7) 0.62809(5) 0.74330(4) 0.01942(17) Uani 1 1 d . . . . .
B2 B 0.87880(14) 0.62064(9) 0.76268(7) 0.0270(3) Uani 1 1 d . . . . .
O003 O 0.97202(8) 0.67001(5) 0.80027(4) 0.02434(19) Uani 1 1 d . . . . .
O004 O 0.89477(8) 0.53692(5) 0.78303(4) 0.02356(18) Uani 1 1 d . . . . .
N005 N 0.65262(9) 0.83691(6) 0.79542(5) 0.0198(2) Uani 1 1 d . . . . .
N006 N 0.45707(9) 0.81062(6) 0.75503(5) 0.0204(2) Uani 1 1 d . . . . .
C007 C 0.52494(11) 0.58772(7) 0.80206(5) 0.0178(2) Uani 1 1 d . . . . .
C008 C 0.64553(11) 0.60118(7) 0.83635(5) 0.0178(2) Uani 1 1 d . . . . .
C009 C 0.57876(11) 0.77937(7) 0.76213(5) 0.0184(2) Uani 1 1 d . . . . .
C00A C 0.64408(10) 0.69892(7) 0.61316(5) 0.0192(2) Uani 1 1 d . . . . .
C00B C 0.51627(11) 0.73524(7) 0.48788(5) 0.0205(2) Uani 1 1 d . . . . .
C00C C 1.02534(11) 0.61904(8) 0.84917(5) 0.0222(2) Uani 1 1 d . . . . .
C00D C 0.43295(11) 0.53925(7) 0.82865(6) 0.0205(2) Uani 1 1 d . . . . .
H00D H 0.350615 0.529723 0.805626 0.025 Uiso 1 1 calc R U . . .
C00E C 0.67952(11) 0.56717(7) 0.89723(5) 0.0209(2) Uani 1 1 d . . . . .
H00E H 0.762296 0.576534 0.919832 0.025 Uiso 1 1 calc R U . . .
C00F C 0.58624(12) 0.51793(7) 0.92447(6) 0.0230(2) Uani 1 1 d . . . . .
H00F H 0.605876 0.493314 0.966519 0.028 Uiso 1 1 calc R U . . .
C00G C 0.98037(11) 0.53938(8) 0.83878(5) 0.0223(2) Uani 1 1 d . . . . .
C00H C 0.82706(11) 0.64704(7) 0.69033(5) 0.0211(2) Uani 1 1 d . . . . .
C00I C 0.70659(11) 0.67798(7) 0.67981(5) 0.0194(2) Uani 1 1 d . . . . .
C00J C 0.45399(12) 0.88663(8) 0.78676(6) 0.0239(2) Uani 1 1 d . . . . .
C00K C 0.46586(12) 0.50470(7) 0.89092(6) 0.0226(2) Uani 1 1 d . . . . .
H00K H 0.404280 0.471422 0.910629 0.027 Uiso 1 1 calc R U . . .
C00L C 0.57693(12) 0.90346(7) 0.81178(6) 0.0232(2) Uani 1 1 d . . . . .
C00M C 0.91733(11) 0.63901(8) 0.63706(6) 0.0238(2) Uani 1 1 d . . . . .
C00N C 0.62308(12) 0.63802(7) 0.56498(6) 0.0225(2) Uani 1 1 d . . . . .
H00N H 0.652823 0.583495 0.574199 0.027 Uiso 1 1 calc R U . . .
C00O C 0.55939(12) 0.65586(8) 0.50378(6) 0.0241(2) Uani 1 1 d . . . . .
H00O H 0.544975 0.613046 0.472131 0.029 Uiso 1 1 calc R U . . .
C00P C 0.79546(11) 0.82906(8) 0.80777(6) 0.0235(2) Uani 1 1 d . . . . .
H00P H 0.819680 0.776744 0.785900 0.028 Uiso 1 1 calc R U . . .
C00Q C 0.34883(11) 0.77109(8) 0.71328(6) 0.0246(3) Uani 1 1 d . . . . .
H00Q H 0.387388 0.724905 0.688914 0.029 Uiso 1 1 calc R U . . .
C00R C 0.44994(12) 0.75502(8) 0.42100(6) 0.0251(2) Uani 1 1 d . . . . .
H00A H 0.409569 0.809584 0.422180 0.038 Uiso 1 1 calc R U . . .
H00B H 0.383250 0.713501 0.409172 0.038 Uiso 1 1 calc R U . . .
H00C H 0.513808 0.754862 0.388114 0.038 Uiso 1 1 calc R U . . .
C00S C 1.11063(11) 0.63945(9) 0.90247(6) 0.0278(3) Uani 1 1 d . . . . .
H00S H 1.140970 0.694284 0.909457 0.033 Uiso 1 1 calc R U . . .
C00T C 1.01923(12) 0.47570(9) 0.88074(6) 0.0281(3) Uani 1 1 d . . . . .
H00T H 0.988833 0.420954 0.873303 0.034 Uiso 1 1 calc R U . . .
C00U C 0.53744(13) 0.79564(8) 0.53574(6) 0.0272(3) Uani 1 1 d . . . . .
H00U H 0.509210 0.850378 0.526116 0.033 Uiso 1 1 calc R U . . .
C00V C 0.94875(13) 0.70700(9) 0.59960(6) 0.0287(3) Uani 1 1 d . . . . .
H00V H 0.911932 0.759245 0.607819 0.034 Uiso 1 1 calc R U . . .
C00W C 0.59910(13) 0.77793(8) 0.59755(6) 0.0272(3) Uani 1 1 d . . . . .
H00W H 0.610683 0.820466 0.629623 0.033 Uiso 1 1 calc R U . . .
C00X C 0.62479(13) 0.97791(8) 0.84978(6) 0.0291(3) Uani 1 1 d . . . . .
H00G H 0.550789 1.011159 0.860996 0.044 Uiso 1 1 calc R U . . .
H00H H 0.679700 1.010770 0.822856 0.044 Uiso 1 1 calc R U . . .
H00I H 0.675249 0.960580 0.890374 0.044 Uiso 1 1 calc R U . . .
C00Y C 1.03330(13) 0.69932(10) 0.55035(6) 0.0333(3) Uani 1 1 d . . . . .
H00Y H 1.053723 0.746522 0.525596 0.040 Uiso 1 1 calc R U . . .
C00Z C 1.15019(13) 0.57576(10) 0.94558(6) 0.0345(3) Uani 1 1 d . . . . .
H00Z H 1.208653 0.587407 0.982983 0.041 Uiso 1 1 calc R U . . .
C010 C 1.10618(13) 0.49605(10) 0.93507(6) 0.0345(3) Uani 1 1 d . . . . .
H010 H 1.135410 0.454036 0.965299 0.041 Uiso 1 1 calc R U . . .
C011 C 0.24881(12) 0.73309(9) 0.75487(7) 0.0337(3) Uani 1 1 d . . . . .
H01A H 0.184852 0.702379 0.726246 0.051 Uiso 1 1 calc R U . . .
H01B H 0.205087 0.776877 0.777681 0.051 Uiso 1 1 calc R U . . .
H01C H 0.292105 0.695568 0.787464 0.051 Uiso 1 1 calc R U . . .
C012 C 0.83687(13) 0.81880(9) 0.88095(7) 0.0332(3) Uani 1 1 d . . . . .
H01D H 0.929666 0.806207 0.886805 0.050 Uiso 1 1 calc R U . . .
H01E H 0.787795 0.773596 0.898868 0.050 Uiso 1 1 calc R U . . .
H01F H 0.819804 0.869998 0.904289 0.050 Uiso 1 1 calc R U . . .
C013 C 0.33523(13) 0.93700(9) 0.79347(7) 0.0342(3) Uani 1 1 d . . . . .
H01G H 0.354952 0.980971 0.825816 0.051 Uiso 1 1 calc R U . . .
H01H H 0.266633 0.901709 0.808330 0.051 Uiso 1 1 calc R U . . .
H01I H 0.306127 0.961376 0.750664 0.051 Uiso 1 1 calc R U . . .
C014 C 0.97245(14) 0.56376(10) 0.62336(7) 0.0369(3) Uani 1 1 d . . . . .
H014 H 0.953262 0.516574 0.648432 0.044 Uiso 1 1 calc R U . . .
C015 C 1.08827(12) 0.62393(10) 0.53676(7) 0.0362(3) Uani 1 1 d . . . . .
C016 C 0.28850(13) 0.83101(9) 0.66138(7) 0.0341(3) Uani 1 1 d . . . . .
H01J H 0.237821 0.800091 0.626744 0.051 Uiso 1 1 calc R U . . .
H01K H 0.357296 0.861715 0.641921 0.051 Uiso 1 1 calc R U . . .
H01L H 0.231720 0.869644 0.682203 0.051 Uiso 1 1 calc R U . . .
C017 C 0.86424(14) 0.89821(9) 0.77423(8) 0.0385(3) Uani 1 1 d . . . . .
H01M H 0.957263 0.886360 0.776204 0.058 Uiso 1 1 calc R U . . .
H01N H 0.850358 0.950404 0.796857 0.058 Uiso 1 1 calc R U . . .
H01O H 0.829426 0.902429 0.728013 0.058 Uiso 1 1 calc R U . . .
C019 C 1.05547(15) 0.55639(11) 0.57342(8) 0.0436(4) Uani 1 1 d . . . . .
H019 H 1.090408 0.503878 0.564284 0.052 Uiso 1 1 calc R U . . .
C01B C 1.18207(15) 0.61572(13) 0.48388(8) 0.0517(5) Uani 1 1 d . . . . .
H01P H 1.197399 0.557214 0.475396 0.078 Uiso 1 1 calc R U . . .
H01Q H 1.264223 0.642437 0.498829 0.078 Uiso 1 1 calc R U . . .
H01R H 1.145236 0.642214 0.443215 0.078 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
O001 C008 1.3815(13) . ?
O001 B1 1.5370(14) . ?
O001 B2 1.9633(17) . ?
B1 O002 1.4936(14) . ?
B1 C00I 1.5976(16) . ?
B1 C009 1.6604(17) . ?
O002 C007 1.3589(13) . ?
B2 O004 1.4252(17) . ?
B2 O003 1.4257(16) . ?
B2 C00H 1.5816(17) . ?
O003 C00C 1.3726(14) . ?
O004 C00G 1.3791(14) . ?
N005 C009 1.3516(15) . ?
N005 C00L 1.3911(15) . ?
N005 C00P 1.4851(15) . ?
N006 C009 1.3549(15) . ?
N006 C00J 1.3933(16) . ?
N006 C00Q 1.4925(15) . ?
C007 C00D 1.3808(16) . ?
C007 C008 1.3951(16) . ?
C008 C00E 1.3737(15) . ?
C00A C00W 1.3911(17) . ?
C00A C00N 1.3952(16) . ?
C00A C00I 1.4909(15) . ?
C00B C00U 1.3852(17) . ?
C00B C00O 1.3919(17) . ?
C00B C00R 1.5053(15) . ?
C00C C00S 1.3791(17) . ?
C00C C00G 1.3837(18) . ?
C00D C00K 1.4001(16) . ?
C00D H00D 0.9500 . ?
C00E C00F 1.4034(17) . ?
C00E H00E 0.9500 . ?
C00F C00K 1.3863(18) . ?
C00F H00F 0.9500 . ?
C00G C00T 1.3780(17) . ?
C00H C00I 1.3451(17) . ?
C00H C00M 1.4958(16) . ?
C00J C00L 1.3583(17) . ?
C00J C013 1.4927(17) . ?
C00K H00K 0.9500 . ?
C00L C00X 1.4953(17) . ?
C00M C014 1.386(2) . ?
C00M C00V 1.3945(18) . ?
C00N C00O 1.3888(17) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00P C017 1.5211(18) . ?
C00P C012 1.5225(17) . ?
C00P H00P 1.0000 . ?
C00Q C011 1.5226(17) . ?
C00Q C016 1.5286(17) . ?
C00Q H00Q 1.0000 . ?
C00R H00A 0.9800 . ?
C00R H00B 0.9800 . ?
C00R H00C 0.9800 . ?
C00S C00Z 1.394(2) . ?
C00S H00S 0.9500 . ?
C00T C010 1.4041(19) . ?
C00T H00T 0.9500 . ?
C00U C00W 1.3907(17) . ?
C00U H00U 0.9500 . ?
C00V C00Y 1.3911(18) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00X H00G 0.9800 . ?
C00X H00H 0.9800 . ?
C00X H00I 0.9800 . ?
C00Y C015 1.387(2) . ?
C00Y H00Y 0.9500 . ?
C00Z C010 1.382(2) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C011 H01A 0.9800 . ?
C011 H01B 0.9800 . ?
C011 H01C 0.9800 . ?
C012 H01D 0.9800 . ?
C012 H01E 0.9800 . ?
C012 H01F 0.9800 . ?
C013 H01G 0.9800 . ?
C013 H01H 0.9800 . ?
C013 H01I 0.9800 . ?
C014 C019 1.3907(19) . ?
C014 H014 0.9500 . ?
C015 C019 1.384(2) . ?
C015 C01B 1.5153(18) . ?
C016 H01J 0.9800 . ?
C016 H01K 0.9800 . ?
C016 H01L 0.9800 . ?
C017 H01M 0.9800 . ?
C017 H01N 0.9800 . ?
C017 H01O 0.9800 . ?
C019 H019 0.9500 . ?
C01B H01P 0.9800 . ?
C01B H01Q 0.9800 . ?
C01B H01R 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
C008 O001 B1 105.57(8) . . ?
C008 O001 B2 124.03(8) . . ?
B1 O001 B2 106.23(7) . . ?
O002 B1 O001 103.32(8) . . ?
O002 B1 C00I 114.54(9) . . ?
O001 B1 C00I 105.08(9) . . ?
O002 B1 C009 108.75(9) . . ?
O001 B1 C009 108.08(9) . . ?
C00I B1 C009 116.03(9) . . ?
C007 O002 B1 106.76(8) . . ?
O004 B2 O003 108.84(11) . . ?
O004 B2 C00H 123.36(11) . . ?
O003 B2 C00H 120.48(11) . . ?
O004 B2 O001 102.98(9) . . ?
O003 B2 O001 100.99(9) . . ?
C00H B2 O001 93.73(9) . . ?
C00C O003 B2 105.23(10) . . ?
C00G O004 B2 105.17(9) . . ?
C009 N005 C00L 110.44(10) . . ?
C009 N005 C00P 122.61(10) . . ?
C00L N005 C00P 126.85(10) . . ?
C009 N006 C00J 109.85(10) . . ?
C009 N006 C00Q 123.16(10) . . ?
C00J N006 C00Q 126.73(10) . . ?
O002 C007 C00D 127.37(10) . . ?
O002 C007 C008 111.84(9) . . ?
C00D C007 C008 120.78(10) . . ?
C00E C008 O001 127.30(10) . . ?
C00E C008 C007 122.52(10) . . ?
O001 C008 C007 110.16(9) . . ?
N005 C009 N006 106.07(10) . . ?
N005 C009 B1 125.70(10) . . ?
N006 C009 B1 127.77(10) . . ?
C00W C00A C00N 117.58(10) . . ?
C00W C00A C00I 121.90(10) . . ?
C00N C00A C00I 120.45(10) . . ?
C00U C00B C00O 117.55(11) . . ?
C00U C00B C00R 121.12(11) . . ?
C00O C00B C00R 121.32(11) . . ?
O003 C00C C00S 128.04(12) . . ?
O003 C00C C00G 110.01(10) . . ?
C00S C00C C00G 121.94(12) . . ?
C007 C00D C00K 117.33(11) . . ?
C007 C00D H00D 121.3 . . ?
C00K C00D H00D 121.3 . . ?
C008 C00E C00F 116.88(11) . . ?
C008 C00E H00E 121.6 . . ?
C00F C00E H00E 121.6 . . ?
C00K C00F C00E 120.97(10) . . ?
C00K C00F H00F 119.5 . . ?
C00E C00F H00F 119.5 . . ?
C00T C00G O004 128.38(12) . . ?
C00T C00G C00C 121.91(11) . . ?
O004 C00G C00C 109.70(10) . . ?
C00I C00H C00M 123.09(10) . . ?
C00I C00H B2 119.03(10) . . ?
C00M C00H B2 117.84(10) . . ?
C00H C00I C00A 123.70(10) . . ?
C00H C00I B1 115.92(10) . . ?
C00A C00I B1 120.22(10) . . ?
C00L C00J N006 107.07(10) . . ?
C00L C00J C013 127.56(12) . . ?
N006 C00J C013 125.33(11) . . ?
C00F C00K C00D 121.52(11) . . ?
C00F C00K H00K 119.2 . . ?
C00D C00K H00K 119.2 . . ?
C00J C00L N005 106.50(10) . . ?
C00J C00L C00X 127.95(11) . . ?
N005 C00L C00X 125.55(11) . . ?
C014 C00M C00V 117.87(11) . . ?
C014 C00M C00H 121.05(11) . . ?
C00V C00M C00H 121.08(12) . . ?
C00O C00N C00A 121.04(11) . . ?
C00O C00N H00N 119.5 . . ?
C00A C00N H00N 119.5 . . ?
C00N C00O C00B 121.30(11) . . ?
C00N C00O H00O 119.3 . . ?
C00B C00O H00O 119.3 . . ?
N005 C00P C017 111.04(10) . . ?
N005 C00P C012 111.62(10) . . ?
C017 C00P C012 114.54(11) . . ?
N005 C00P H00P 106.4 . . ?
C017 C00P H00P 106.4 . . ?
C012 C00P H00P 106.4 . . ?
N006 C00Q C011 111.81(10) . . ?
N006 C00Q C016 111.28(10) . . ?
C011 C00Q C016 112.55(11) . . ?
N006 C00Q H00Q 106.9 . . ?
C011 C00Q H00Q 106.9 . . ?
C016 C00Q H00Q 106.9 . . ?
C00B C00R H00A 109.5 . . ?
C00B C00R H00B 109.5 . . ?
H00A C00R H00B 109.5 . . ?
C00B C00R H00C 109.5 . . ?
H00A C00R H00C 109.5 . . ?
H00B C00R H00C 109.5 . . ?
C00C C00S C00Z 116.80(13) . . ?
C00C C00S H00S 121.6 . . ?
C00Z C00S H00S 121.6 . . ?
C00G C00T C010 116.43(13) . . ?
C00G C00T H00T 121.8 . . ?
C010 C00T H00T 121.8 . . ?
C00B C00U C00W 121.48(11) . . ?
C00B C00U H00U 119.3 . . ?
C00W C00U H00U 119.3 . . ?
C00Y C00V C00M 120.87(13) . . ?
C00Y C00V H00V 119.6 . . ?
C00M C00V H00V 119.6 . . ?
C00U C00W C00A 121.04(11) . . ?
C00U C00W H00W 119.5 . . ?
C00A C00W H00W 119.5 . . ?
C00L C00X H00G 109.5 . . ?
C00L C00X H00H 109.5 . . ?
H00G C00X H00H 109.5 . . ?
C00L C00X H00I 109.5 . . ?
H00G C00X H00I 109.5 . . ?
H00H C00X H00I 109.5 . . ?
C015 C00Y C00V 121.12(13) . . ?
C015 C00Y H00Y 119.4 . . ?
C00V C00Y H00Y 119.4 . . ?
C010 C00Z C00S 121.38(12) . . ?
C010 C00Z H00Z 119.3 . . ?
C00S C00Z H00Z 119.3 . . ?
C00Z C010 C00T 121.53(12) . . ?
C00Z C010 H010 119.2 . . ?
C00T C010 H010 119.2 . . ?
C00Q C011 H01A 109.5 . . ?
C00Q C011 H01B 109.5 . . ?
H01A C011 H01B 109.5 . . ?
C00Q C011 H01C 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C00P C012 H01D 109.5 . . ?
C00P C012 H01E 109.5 . . ?
H01D C012 H01E 109.5 . . ?
C00P C012 H01F 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?
C00J C013 H01G 109.5 . . ?
C00J C013 H01H 109.5 . . ?
H01G C013 H01H 109.5 . . ?
C00J C013 H01I 109.5 . . ?
H01G C013 H01I 109.5 . . ?
H01H C013 H01I 109.5 . . ?
C00M C014 C019 120.89(13) . . ?
C00M C014 H014 119.6 . . ?
C019 C014 H014 119.6 . . ?
C019 C015 C00Y 117.85(12) . . ?
C019 C015 C01B 120.97(15) . . ?
C00Y C015 C01B 121.19(14) . . ?
C00Q C016 H01J 109.5 . . ?
C00Q C016 H01K 109.5 . . ?
H01J C016 H01K 109.5 . . ?
C00Q C016 H01L 109.5 . . ?
H01J C016 H01L 109.5 . . ?
H01K C016 H01L 109.5 . . ?
C00P C017 H01M 109.5 . . ?
C00P C017 H01N 109.5 . . ?
H01M C017 H01N 109.5 . . ?
C00P C017 H01O 109.5 . . ?
H01M C017 H01O 109.5 . . ?
H01N C017 H01O 109.5 . . ?
C015 C019 C014 121.39(15) . . ?
C015 C019 H019 119.3 . . ?
C014 C019 H019 119.3 . . ?
C015 C01B H01P 109.5 . . ?
C015 C01B H01Q 109.5 . . ?
H01P C01B H01Q 109.5 . . ?
C015 C01B H01R 109.5 . . ?
H01P C01B H01R 109.5 . . ?
H01Q C01B H01R 109.5 . . ?

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
C008 O001 B1 O002 -14.16(10) . . . . ?
B2 O001 B1 O002 119.17(8) . . . . ?
C008 O001 B1 C00I -134.54(9) . . . . ?
B2 O001 B1 C00I -1.22(10) . . . . ?
C008 O001 B1 C009 100.98(9) . . . . ?
B2 O001 B1 C009 -125.70(8) . . . . ?
O001 B1 O002 C007 14.88(11) . . . . ?
C00I B1 O002 C007 128.58(10) . . . . ?
C009 B1 O002 C007 -99.77(10) . . . . ?
O004 B2 O003 C00C -10.23(13) . . . . ?
C00H B2 O003 C00C -161.28(11) . . . . ?
O001 B2 O003 C00C 97.71(9) . . . . ?
O003 B2 O004 C00G 9.72(13) . . . . ?
C00H B2 O004 C00G 159.75(11) . . . . ?
O001 B2 O004 C00G -96.86(9) . . . . ?
B1 O002 C007 C00D 168.43(11) . . . . ?
B1 O002 C007 C008 -10.61(12) . . . . ?
B1 O001 C008 C00E -169.79(11) . . . . ?
B2 O001 C008 C00E 67.64(14) . . . . ?
B1 O001 C008 C007 8.59(11) . . . . ?
B2 O001 C008 C007 -113.97(10) . . . . ?
O002 C007 C008 C00E 179.58(10) . . . . ?
C00D C007 C008 C00E 0.47(17) . . . . ?
O002 C007 C008 O001 1.11(13) . . . . ?
C00D C007 C008 O001 -178.01(10) . . . . ?
C00L N005 C009 N006 2.31(12) . . . . ?
C00P N005 C009 N006 -174.29(9) . . . . ?
C00L N005 C009 B1 -170.43(10) . . . . ?
C00P N005 C009 B1 12.97(16) . . . . ?
C00J N006 C009 N005 -2.68(12) . . . . ?
C00Q N006 C009 N005 171.76(9) . . . . ?
C00J N006 C009 B1 169.86(10) . . . . ?
C00Q N006 C009 B1 -15.70(16) . . . . ?
O002 B1 C009 N005 147.91(10) . . . . ?
O001 B1 C009 N005 36.40(14) . . . . ?
C00I B1 C009 N005 -81.25(13) . . . . ?
O002 B1 C009 N006 -23.25(14) . . . . ?
O001 B1 C009 N006 -134.76(10) . . . . ?
C00I B1 C009 N006 107.59(12) . . . . ?
B2 O003 C00C C00S -172.72(12) . . . . ?
B2 O003 C00C C00G 6.82(12) . . . . ?
O002 C007 C00D C00K -178.92(10) . . . . ?
C008 C007 C00D C00K 0.05(16) . . . . ?
O001 C008 C00E C00F 177.68(10) . . . . ?
C007 C008 C00E C00F -0.52(17) . . . . ?
C008 C00E C00F C00K 0.07(17) . . . . ?
B2 O004 C00G C00T 173.83(12) . . . . ?
B2 O004 C00G C00C -5.49(12) . . . . ?
O003 C00C C00G C00T 179.77(10) . . . . ?
C00S C00C C00G C00T -0.65(18) . . . . ?
O003 C00C C00G O004 -0.86(13) . . . . ?
C00S C00C C00G O004 178.71(10) . . . . ?
O004 B2 C00H C00I 107.37(15) . . . . ?
O003 B2 C00H C00I -105.90(14) . . . . ?
O001 B2 C00H C00I -0.83(13) . . . . ?
O004 B2 C00H C00M -74.80(16) . . . . ?
O003 B2 C00H C00M 71.93(16) . . . . ?
O001 B2 C00H C00M 177.00(10) . . . . ?
C00M C00H C00I C00A 7.09(19) . . . . ?
B2 C00H C00I C00A -175.20(11) . . . . ?
C00M C00H C00I B1 -177.54(11) . . . . ?
B2 C00H C00I B1 0.17(16) . . . . ?
C00W C00A C00I C00H -122.06(14) . . . . ?
C00N C00A C00I C00H 61.09(16) . . . . ?
C00W C00A C00I B1 62.76(15) . . . . ?
C00N C00A C00I B1 -114.08(12) . . . . ?
O002 B1 C00I C00H -111.83(12) . . . . ?
O001 B1 C00I C00H 0.83(14) . . . . ?
C009 B1 C00I C00H 120.12(12) . . . . ?
O002 B1 C00I C00A 63.71(14) . . . . ?
O001 B1 C00I C00A 176.37(9) . . . . ?
C009 B1 C00I C00A -64.34(14) . . . . ?
C009 N006 C00J C00L 2.07(13) . . . . ?
C00Q N006 C00J C00L -172.12(10) . . . . ?
C009 N006 C00J C013 -175.70(11) . . . . ?
C00Q N006 C00J C013 10.10(18) . . . . ?
C00E C00F C00K C00D 0.44(18) . . . . ?
C007 C00D C00K C00F -0.49(17) . . . . ?
N006 C00J C00L N005 -0.60(12) . . . . ?
C013 C00J C00L N005 177.11(12) . . . . ?
N006 C00J C00L C00X 179.58(11) . . . . ?
C013 C00J C00L C00X -2.7(2) . . . . ?
C009 N005 C00L C00J -1.06(13) . . . . ?
C00P N005 C00L C00J 175.36(10) . . . . ?
C009 N005 C00L C00X 178.76(11) . . . . ?
C00P N005 C00L C00X -4.81(18) . . . . ?
C00I C00H C00M C014 -124.60(14) . . . . ?
B2 C00H C00M C014 57.67(17) . . . . ?
C00I C00H C00M C00V 55.41(17) . . . . ?
B2 C00H C00M C00V -122.32(13) . . . . ?
C00W C00A C00N C00O -0.09(17) . . . . ?
C00I C00A C00N C00O 176.88(11) . . . . ?
C00A C00N C00O C00B 1.12(18) . . . . ?
C00U C00B C00O C00N -0.96(18) . . . . ?
C00R C00B C00O C00N 178.59(11) . . . . ?
C009 N005 C00P C017 117.07(12) . . . . ?
C00L N005 C00P C017 -58.95(15) . . . . ?
C009 N005 C00P C012 -113.80(12) . . . . ?
C00L N005 C00P C012 70.17(15) . . . . ?
C009 N006 C00Q C011 109.32(12) . . . . ?
C00J N006 C00Q C011 -77.21(14) . . . . ?
C009 N006 C00Q C016 -123.88(12) . . . . ?
C00J N006 C00Q C016 49.60(15) . . . . ?
O003 C00C C00S C00Z 179.72(11) . . . . ?
C00G C00C C00S C00Z 0.23(17) . . . . ?
O004 C00G C00T C010 -178.68(11) . . . . ?
C00C C00G C00T C010 0.56(17) . . . . ?
C00O C00B C00U C00W -0.20(19) . . . . ?
C00R C00B C00U C00W -179.75(12) . . . . ?
C014 C00M C00V C00Y -0.33(19) . . . . ?
C00H C00M C00V C00Y 179.65(11) . . . . ?
C00B C00U C00W C00A 1.2(2) . . . . ?
C00N C00A C00W C00U -1.06(18) . . . . ?
C00I C00A C00W C00U -177.99(11) . . . . ?
C00M C00V C00Y C015 0.4(2) . . . . ?
C00C C00S C00Z C010 0.25(19) . . . . ?
C00S C00Z C010 C00T -0.3(2) . . . . ?
C00G C00T C010 C00Z -0.09(19) . . . . ?
C00V C00M C014 C019 -0.6(2) . . . . ?
C00H C00M C014 C019 179.44(13) . . . . ?
C00V C00Y C015 C019 0.5(2) . . . . ?
C00V C00Y C015 C01B -179.00(14) . . . . ?
C00Y C015 C019 C014 -1.4(2) . . . . ?
C01B C015 C019 C014 178.09(15) . . . . ?
C00M C014 C019 C015 1.5(3) . . . . ?

_refine_diff_density_max         0.292
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.040



####################################################################### 
# 
# 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_compound_8b
_database_code_depnum_ccdc_archive 'CCDC 2202550'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-08-20 deposited with the CCDC.	2023-01-27 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         'C20 H20 B2 O4'
_chemical_formula_sum            'C20 H20 B2 O4'
_chemical_formula_weight         345.98

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'
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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.9444(2)
_cell_length_b                   15.05970(10)
_cell_length_c                   9.51950(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.5030(10)
_cell_angle_gamma                90
_cell_volume                     1835.32(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    17327
_cell_measurement_theta_min      5.5340
_cell_measurement_theta_max      79.0710

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.386
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.071
_exptl_absorpt_coefficient_mu    0.678
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.430
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.49a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_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_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36922
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.452
_diffrn_reflns_theta_max         74.479
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3750
_reflns_number_gt                3428
_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_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (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)+(0.0590P)²+0.8858P] 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         3750
_refine_ls_number_parameters     239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1185
_refine_ls_wR_factor_gt          0.1156
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
O001 O 0.51882(7) 0.63806(6) 0.60975(9) 0.0221(2) Uani 1 1 d . . . . .
B1 B 0.57713(11) 0.56210(9) 0.65087(15) 0.0203(3) Uani 1 1 d . . . . .
O002 O 0.53975(7) 0.52032(6) 0.76433(9) 0.0220(2) Uani 1 1 d . . . . .
B2 B 0.82461(12) 0.72111(10) 0.63384(16) 0.0224(3) Uani 1 1 d . . . . .
O003 O 0.87096(7) 0.79562(7) 0.70392(10) 0.0272(2) Uani 1 1 d . . . . .
O004 O 0.86931(8) 0.64344(7) 0.69611(10) 0.0267(2) Uani 1 1 d . . . . .
C005 C 0.45663(10) 0.57138(8) 0.79229(13) 0.0212(3) Uani 1 1 d . . . . .
C006 C 0.66811(10) 0.52213(8) 0.58354(13) 0.0211(3) Uani 1 1 d . . . . .
C007 C 0.44404(10) 0.64240(8) 0.69952(13) 0.0210(3) Uani 1 1 d . . . . .
C008 C 0.68869(10) 0.65777(9) 0.43939(13) 0.0206(3) Uani 1 1 d . . . . .
C009 C 0.73629(10) 0.72881(8) 0.50689(13) 0.0210(3) Uani 1 1 d . . . . .
C00A C 0.39311(11) 0.55842(9) 0.89449(14) 0.0255(3) Uani 1 1 d . . . . .
H00A H 0.401974 0.510502 0.956741 0.031 Uiso 1 1 calc R U . . .
C00B C 0.71502(10) 0.56445(8) 0.48525(13) 0.0216(3) Uani 1 1 d . . . . .
C00C C 0.36717(11) 0.70534(9) 0.70325(14) 0.0250(3) Uani 1 1 d . . . . .
H00C H 0.359257 0.753242 0.640922 0.030 Uiso 1 1 calc R U . . .
C00D C 0.30185(11) 0.69303(9) 0.80604(15) 0.0266(3) Uani 1 1 d . . . . .
H00D H 0.248618 0.733664 0.812295 0.032 Uiso 1 1 calc R U . . .
C00E C 0.70350(11) 0.43025(9) 0.63597(15) 0.0258(3) Uani 1 1 d . . . . .
H00B H 0.778378 0.428722 0.655838 0.039 Uiso 1 1 calc R U . . .
H00E H 0.679624 0.387100 0.564247 0.039 Uiso 1 1 calc R U . . .
H00F H 0.674862 0.416849 0.720971 0.039 Uiso 1 1 calc R U . . .
C00F C 0.70437(11) 0.82246(9) 0.45821(14) 0.0247(3) Uani 1 1 d . . . . .
H00G H 0.631324 0.830763 0.462153 0.037 Uiso 1 1 calc R U . . .
H00H H 0.717476 0.830879 0.362445 0.037 Uiso 1 1 calc R U . . .
H00I H 0.744180 0.864782 0.519317 0.037 Uiso 1 1 calc R U . . .
C00G C 0.60766(11) 0.66507(9) 0.30913(14) 0.0259(3) Uani 1 1 d . . . . .
H00J H 0.616000 0.616894 0.245723 0.039 Uiso 1 1 calc R U . . .
H00K H 0.616072 0.720467 0.262245 0.039 Uiso 1 1 calc R U . . .
H00L H 0.539205 0.662490 0.336351 0.039 Uiso 1 1 calc R U . . .
C00H C 0.94232(11) 0.67164(11) 0.80759(14) 0.0289(3) Uani 1 1 d . . . . .
C00I C 0.79885(11) 0.52186(9) 0.41326(15) 0.0269(3) Uani 1 1 d . . . . .
H00M H 0.803703 0.552364 0.325926 0.040 Uiso 1 1 calc R U . . .
H00N H 0.781498 0.460695 0.393554 0.040 Uiso 1 1 calc R U . . .
H00O H 0.864654 0.525429 0.474508 0.040 Uiso 1 1 calc R U . . .
C00J C 0.31457(11) 0.62154(10) 0.89906(14) 0.0272(3) Uani 1 1 d . . . . .
H00P H 0.269627 0.615499 0.966184 0.033 Uiso 1 1 calc R U . . .
C00K C 0.94389(11) 0.76312(11) 0.81144(15) 0.0286(3) Uani 1 1 d . . . . .
C00L C 1.00489(12) 0.62084(13) 0.90653(16) 0.0385(4) Uani 1 1 d . . . . .
H00Q H 1.003863 0.559119 0.903665 0.046 Uiso 1 1 calc R U . . .
C00M C 1.00983(12) 0.80979(13) 0.91309(17) 0.0389(4) Uani 1 1 d . . . . .
H00R H 1.011668 0.871524 0.913967 0.047 Uiso 1 1 calc R U . . .
C00P C 1.07007(12) 0.66778(15) 1.01157(16) 0.0449(5) Uani 1 1 d . . . . .
H00S H 1.112524 0.636361 1.081857 0.054 Uiso 1 1 calc R U . . .
C00Q C 1.07303(12) 0.75965(15) 1.01361(17) 0.0435(4) Uani 1 1 d . . . . .
H00T H 1.118411 0.788405 1.083969 0.052 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
O001 C007 1.3841(16) . ?
O001 B1 1.3943(17) . ?
B1 O002 1.3969(17) . ?
B1 C006 1.5438(19) . ?
O002 C005 1.3801(16) . ?
B2 O003 1.3948(18) . ?
B2 O004 1.3975(18) . ?
B2 C009 1.540(2) . ?
O003 C00K 1.3758(17) . ?
O004 C00H 1.3796(17) . ?
C005 C00A 1.3774(18) . ?
C005 C007 1.3813(18) . ?
C006 C00B 1.3484(18) . ?
C006 C00E 1.5186(17) . ?
C007 C00C 1.3785(19) . ?
C008 C009 1.3492(19) . ?
C008 C00B 1.4958(18) . ?
C008 C00G 1.5051(18) . ?
C009 C00F 1.5224(17) . ?
C00A C00J 1.397(2) . ?
C00A H00A 0.9300 . ?
C00B C00I 1.5094(18) . ?
C00C C00D 1.397(2) . ?
C00C H00C 0.9300 . ?
C00D C00J 1.388(2) . ?
C00D H00D 0.9300 . ?
C00E H00B 0.9600 . ?
C00E H00E 0.9600 . ?
C00E H00F 0.9600 . ?
C00F H00G 0.9600 . ?
C00F H00H 0.9600 . ?
C00F H00I 0.9600 . ?
C00G H00J 0.9600 . ?
C00G H00K 0.9600 . ?
C00G H00L 0.9600 . ?
C00H C00K 1.378(2) . ?
C00H C00L 1.379(2) . ?
C00I H00M 0.9600 . ?
C00I H00N 0.9600 . ?
C00I H00O 0.9600 . ?
C00J H00P 0.9300 . ?
C00K C00M 1.384(2) . ?
C00L C00P 1.401(3) . ?
C00L H00Q 0.9300 . ?
C00M C00Q 1.387(3) . ?
C00M H00R 0.9300 . ?
C00P C00Q 1.384(3) . ?
C00P H00S 0.9300 . ?
C00Q H00T 0.9300 . ?

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
C007 O001 B1 105.33(10) . . ?
O001 B1 O002 110.59(11) . . ?
O001 B1 C006 128.16(12) . . ?
O002 B1 C006 121.21(11) . . ?
C005 O002 B1 105.50(10) . . ?
O003 B2 O004 110.40(12) . . ?
O003 B2 C009 122.11(12) . . ?
O004 B2 C009 127.48(12) . . ?
C00K O003 B2 105.60(11) . . ?
C00H O004 B2 105.20(11) . . ?
C00A C005 O002 128.39(12) . . ?
C00A C005 C007 122.35(12) . . ?
O002 C005 C007 109.25(11) . . ?
C00B C006 C00E 120.92(12) . . ?
C00B C006 B1 123.59(12) . . ?
C00E C006 B1 115.49(11) . . ?
C00C C007 C005 122.23(12) . . ?
C00C C007 O001 128.44(12) . . ?
C005 C007 O001 109.33(11) . . ?
C009 C008 C00B 122.53(12) . . ?
C009 C008 C00G 123.23(12) . . ?
C00B C008 C00G 114.20(11) . . ?
C008 C009 C00F 120.35(12) . . ?
C008 C009 B2 123.21(12) . . ?
C00F C009 B2 116.43(11) . . ?
C005 C00A C00J 116.02(13) . . ?
C005 C00A H00A 122.0 . . ?
C00J C00A H00A 122.0 . . ?
C006 C00B C008 122.68(12) . . ?
C006 C00B C00I 122.81(12) . . ?
C008 C00B C00I 114.51(11) . . ?
C007 C00C C00D 116.16(12) . . ?
C007 C00C H00C 121.9 . . ?
C00D C00C H00C 121.9 . . ?
C00J C00D C00C 121.51(13) . . ?
C00J C00D H00D 119.2 . . ?
C00C C00D H00D 119.2 . . ?
C006 C00E H00B 109.5 . . ?
C006 C00E H00E 109.5 . . ?
H00B C00E H00E 109.5 . . ?
C006 C00E H00F 109.5 . . ?
H00B C00E H00F 109.5 . . ?
H00E C00E H00F 109.5 . . ?
C009 C00F H00G 109.5 . . ?
C009 C00F H00H 109.5 . . ?
H00G C00F H00H 109.5 . . ?
C009 C00F H00I 109.5 . . ?
H00G C00F H00I 109.5 . . ?
H00H C00F H00I 109.5 . . ?
C008 C00G H00J 109.5 . . ?
C008 C00G H00K 109.5 . . ?
H00J C00G H00K 109.5 . . ?
C008 C00G H00L 109.5 . . ?
H00J C00G H00L 109.5 . . ?
H00K C00G H00L 109.5 . . ?
C00K C00H C00L 122.10(15) . . ?
C00K C00H O004 109.51(12) . . ?
C00L C00H O004 128.38(16) . . ?
C00B C00I H00M 109.5 . . ?
C00B C00I H00N 109.5 . . ?
H00M C00I H00N 109.5 . . ?
C00B C00I H00O 109.5 . . ?
H00M C00I H00O 109.5 . . ?
H00N C00I H00O 109.5 . . ?
C00D C00J C00A 121.73(13) . . ?
C00D C00J H00P 119.1 . . ?
C00A C00J H00P 119.1 . . ?
O003 C00K C00H 109.27(12) . . ?
O003 C00K C00M 128.61(15) . . ?
C00H C00K C00M 122.11(15) . . ?
C00H C00L C00P 116.01(18) . . ?
C00H C00L H00Q 122.0 . . ?
C00P C00L H00Q 122.0 . . ?
C00K C00M C00Q 116.48(18) . . ?
C00K C00M H00R 121.8 . . ?
C00Q C00M H00R 121.8 . . ?
C00Q C00P C00L 121.80(16) . . ?
C00Q C00P H00S 119.1 . . ?
C00L C00P H00S 119.1 . . ?
C00P C00Q C00M 121.48(16) . . ?
C00P C00Q H00T 119.3 . . ?
C00M C00Q H00T 119.3 . . ?

_refine_diff_density_max         0.326
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.046



####################################################################### 
# 
# 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_compound_13
_database_code_depnum_ccdc_archive 'CCDC 2202549'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-08-20 deposited with the CCDC.	2023-01-27 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         'C37 H35 B4 N O8 Si'
_chemical_formula_sum            'C37 H35 B4 N O8 Si'
_chemical_formula_weight         692.99

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'
Si Si 0.2541 0.3302 '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                   9.7326(2)
_cell_length_b                   10.1947(2)
_cell_length_c                   19.1912(5)
_cell_angle_alpha                76.146(2)
_cell_angle_beta                 86.927(2)
_cell_angle_gamma                64.991(2)
_cell_volume                     1672.98(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21130
_cell_measurement_theta_min      2.3460
_cell_measurement_theta_max      74.4480

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_F_000             724
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.087
_shelx_estimated_absorpt_T_min   0.664
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_T_min  0.494
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'PhotonJet R (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            33072
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.375
_diffrn_reflns_theta_max         72.100
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             6524
_reflns_number_gt                5657
_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       'BIS 2011.8 / APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0629P)²+0.9674P] 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         6524
_refine_ls_number_parameters     465
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1210
_refine_ls_wR_factor_gt          0.1164
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
Si01 Si 0.77495(5) 0.73801(5) 0.70244(3) 0.02512(13) Uani 1 1 d . . . . .
B1 B 0.9167(2) 0.4063(2) 0.81937(11) 0.0266(4) Uani 1 1 d . . . . .
O002 O 1.04304(13) 0.30727(13) 0.68613(6) 0.0234(3) Uani 1 1 d . . . . .
B2 B 0.9015(2) 0.3193(2) 0.70931(10) 0.0221(4) Uani 1 1 d . . . . .
O003 O 0.72163(13) 0.22922(13) 0.85361(6) 0.0235(3) Uani 1 1 d . . . . .
B3 B 0.6934(2) 0.3401(2) 0.79096(10) 0.0212(4) Uani 1 1 d . . . . .
O004 O 0.56552(13) 0.36194(13) 0.75218(6) 0.0246(3) Uani 1 1 d . . . . .
B4 B 0.6514(2) 0.5942(2) 0.64222(10) 0.0222(4) Uani 1 1 d . . . . .
O005 O 0.52024(14) 0.68122(13) 0.59852(6) 0.0254(3) Uani 1 1 d . . . . .
N5 N 0.1913(2) 0.8447(2) 0.89723(9) 0.0479(5) Uani 1 1 d . . . . .
O006 O 0.86404(13) 0.21526(13) 0.68947(6) 0.0244(3) Uani 1 1 d . . . . .
O007 O 0.76600(14) 0.50923(14) 0.60354(6) 0.0266(3) Uani 1 1 d . . . . .
O008 O 0.93216(15) 0.33308(16) 0.89121(7) 0.0331(3) Uani 1 1 d . . . . .
O009 O 1.02177(16) 0.46646(16) 0.80368(7) 0.0349(3) Uani 1 1 d . . . . .
C00A C 1.08644(19) 0.20420(18) 0.64426(9) 0.0226(3) Uani 1 1 d . . . . .
C00B C 0.6099(2) 0.17846(19) 0.85244(9) 0.0235(3) Uani 1 1 d . . . . .
C00C C 0.97835(19) 0.14811(19) 0.64688(9) 0.0235(3) Uani 1 1 d . . . . .
C00D C 0.68941(19) 0.59050(18) 0.72095(9) 0.0213(3) Uani 1 1 d . . . . .
C00E C 0.79959(19) 0.41970(18) 0.76110(9) 0.0215(3) Uani 1 1 d . . . . .
C00G C 0.55422(19) 0.65385(18) 0.76679(9) 0.0217(3) Uani 1 1 d . . . . .
C00H C 0.4083(2) 0.75388(19) 0.73782(9) 0.0247(4) Uani 1 1 d . . . . .
H00H H 0.390082 0.780785 0.687132 0.030 Uiso 1 1 calc R U . . .
C00I C 0.5165(2) 0.25788(19) 0.79123(9) 0.0249(4) Uani 1 1 d . . . . .
C00J C 0.5548(2) 0.64824(19) 0.53176(9) 0.0247(4) Uani 1 1 d . . . . .
C00K C 0.57175(19) 0.61838(19) 0.84187(9) 0.0229(3) Uani 1 1 d . . . . .
H00K H 0.668371 0.549922 0.864392 0.028 Uiso 1 1 calc R U . . .
C00L C 0.7035(2) 0.54299(19) 0.53492(9) 0.0245(4) Uani 1 1 d . . . . .
C00M C 0.3093(2) 0.7809(2) 0.85445(10) 0.0275(4) Uani 1 1 d . . . . .
C00N C 0.4618(2) 0.7017(2) 0.47080(10) 0.0281(4) Uani 1 1 d . . . . .
H00N H 0.359963 0.774493 0.468707 0.034 Uiso 1 1 calc R U . . .
C00O C 0.9919(2) 0.0422(2) 0.61119(10) 0.0294(4) Uani 1 1 d . . . . .
H00O H 0.917332 0.004504 0.613092 0.035 Uiso 1 1 calc R U . . .
C00P C 1.2289(2) 0.0491(2) 0.56874(10) 0.0305(4) Uani 1 1 d . . . . .
H00P H 1.314922 0.013722 0.541018 0.037 Uiso 1 1 calc R U . . .
C00Q C 0.4537(2) 0.6792(2) 0.88447(9) 0.0261(4) Uani 1 1 d . . . . .
H00Q H 0.471182 0.651317 0.935217 0.031 Uiso 1 1 calc R U . . .
C00R C 0.2898(2) 0.8150(2) 0.77969(10) 0.0284(4) Uani 1 1 d . . . . .
H00R H 0.192696 0.881923 0.757222 0.034 Uiso 1 1 calc R U . . .
C00S C 1.2138(2) 0.1571(2) 0.60550(10) 0.0279(4) Uani 1 1 d . . . . .
H00S H 1.287470 0.195868 0.603764 0.034 Uiso 1 1 calc R U . . .
C00T C 0.5249(2) 0.6433(2) 0.41201(9) 0.0289(4) Uani 1 1 d . . . . .
H00T H 0.464458 0.677302 0.368588 0.035 Uiso 1 1 calc R U . . .
C00U C 0.5885(2) 0.0671(2) 0.90204(10) 0.0312(4) Uani 1 1 d . . . . .
H00U H 0.652401 0.013275 0.944459 0.037 Uiso 1 1 calc R U . . .
C00V C 0.3964(2) 0.2303(2) 0.77513(11) 0.0326(4) Uani 1 1 d . . . . .
H00V H 0.332380 0.285252 0.732833 0.039 Uiso 1 1 calc R U . . .
C00W C 0.6740(2) 0.5367(2) 0.41514(10) 0.0299(4) Uani 1 1 d . . . . .
H00W H 0.712659 0.498867 0.374083 0.036 Uiso 1 1 calc R U . . .
C00X C 1.0476(2) 0.3513(2) 0.92123(10) 0.0290(4) Uani 1 1 d . . . . .
C00Y C 0.7678(2) 0.4842(2) 0.47751(10) 0.0298(4) Uani 1 1 d . . . . .
H00Y H 0.870094 0.412167 0.480108 0.036 Uiso 1 1 calc R U . . .
C00Z C 1.1211(2) -0.0075(2) 0.57188(11) 0.0320(4) Uani 1 1 d . . . . .
H00Z H 1.135482 -0.081734 0.546733 0.038 Uiso 1 1 calc R U . . .
C010 C 0.9539(2) 0.6778(2) 0.65341(11) 0.0325(4) Uani 1 1 d . . . . .
H01A H 1.019744 0.719241 0.667234 0.049 Uiso 1 1 calc R U . . .
H01B H 0.929313 0.713904 0.601506 0.049 Uiso 1 1 calc R U . . .
H01C H 1.006438 0.568725 0.665778 0.049 Uiso 1 1 calc R U . . .
C011 C 0.3747(2) 0.1172(2) 0.82460(11) 0.0373(5) Uani 1 1 d . . . . .
H011 H 0.293641 0.093640 0.815731 0.045 Uiso 1 1 calc R U . . .
C012 C 0.4676(2) 0.0382(2) 0.88621(11) 0.0364(5) Uani 1 1 d . . . . .
H012 H 0.448420 -0.037836 0.918665 0.044 Uiso 1 1 calc R U . . .
C013 C 0.0503(2) 0.9582(2) 0.86510(11) 0.0351(4) Uani 1 1 d . . . . .
H01D H -0.018908 0.991179 0.902719 0.053 Uiso 1 1 calc R U . . .
H01E H 0.005969 0.919156 0.834975 0.053 Uiso 1 1 calc R U . . .
H01F H 0.066240 1.042723 0.835382 0.053 Uiso 1 1 calc R U . . .
C014 C 1.1006(2) 0.4334(2) 0.86809(10) 0.0305(4) Uani 1 1 d . . . . .
C015 C 0.2188(2) 0.8136(3) 0.97283(11) 0.0372(5) Uani 1 1 d . . . . .
H01G H 0.251111 0.706807 0.993665 0.056 Uiso 1 1 calc R U . . .
H01H H 0.125486 0.870393 0.994351 0.056 Uiso 1 1 calc R U . . .
H01I H 0.298798 0.842367 0.982502 0.056 Uiso 1 1 calc R U . . .
C016 C 1.2754(2) 0.4196(2) 0.95130(11) 0.0366(4) Uani 1 1 d . . . . .
H016 H 1.355284 0.442186 0.962973 0.044 Uiso 1 1 calc R U . . .
C017 C 1.2231(2) 0.3374(2) 1.00494(11) 0.0361(4) Uani 1 1 d . . . . .
H017 H 1.267982 0.304518 1.052310 0.043 Uiso 1 1 calc R U . . .
C018 C 1.1059(2) 0.3021(2) 0.99072(11) 0.0383(5) Uani 1 1 d . . . . .
H018 H 1.068224 0.246778 1.027302 0.046 Uiso 1 1 calc R U . . .
C019 C 1.2152(2) 0.4701(2) 0.88092(11) 0.0375(5) Uani 1 1 d . . . . .
H019 H 1.251238 0.526501 0.844100 0.045 Uiso 1 1 calc R U . . .
C01B C 0.6315(2) 0.9111(2) 0.64161(13) 0.0410(5) Uani 1 1 d . . . . .
H01Q H 0.666574 0.990340 0.633042 0.061 Uiso 1 1 calc R U . . .
H01J H 0.533869 0.943310 0.664326 0.061 Uiso 1 1 calc R U . . .
H01K H 0.619099 0.889887 0.595747 0.061 Uiso 1 1 calc R U . . .
C01D C 0.7937(3) 0.7995(3) 0.78381(12) 0.0410(5) Uani 1 1 d . . . . .
H01L H 0.831489 0.876780 0.770577 0.061 Uiso 1 1 calc R U . . .
H01M H 0.865104 0.714243 0.819373 0.061 Uiso 1 1 calc R U . . .
H01N H 0.694279 0.839802 0.804335 0.061 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
Si01 C01D 1.860(2) . ?
Si01 C010 1.8687(19) . ?
Si01 C01B 1.879(2) . ?
Si01 C00D 1.9626(17) . ?
B1 O008 1.384(2) . ?
B1 O009 1.387(2) . ?
B1 C00E 1.581(3) . ?
O002 C00A 1.386(2) . ?
O002 B2 1.389(2) . ?
B2 O006 1.392(2) . ?
B2 C00E 1.594(3) . ?
O003 B3 1.386(2) . ?
O003 C00B 1.391(2) . ?
B3 O004 1.392(2) . ?
B3 C00E 1.574(2) . ?
O004 C00I 1.387(2) . ?
B4 O005 1.386(2) . ?
B4 O007 1.395(2) . ?
B4 C00D 1.563(2) . ?
O005 C00J 1.390(2) . ?
N5 C00M 1.393(2) . ?
N5 C013 1.418(3) . ?
N5 C015 1.424(3) . ?
O006 C00C 1.379(2) . ?
O007 C00L 1.384(2) . ?
O008 C00X 1.387(2) . ?
O009 C014 1.384(2) . ?
C00A C00S 1.374(3) . ?
C00A C00C 1.388(2) . ?
C00B C00I 1.377(2) . ?
C00B C00U 1.378(2) . ?
C00C C00O 1.370(3) . ?
C00D C00G 1.534(2) . ?
C00D C00E 1.626(2) . ?
C00G C00H 1.398(2) . ?
C00G C00K 1.400(2) . ?
C00H C00R 1.377(3) . ?
C00H H00H 0.9500 . ?
C00I C00V 1.378(3) . ?
C00J C00N 1.370(2) . ?
C00J C00L 1.383(3) . ?
C00K C00Q 1.383(2) . ?
C00K H00K 0.9500 . ?
C00L C00Y 1.375(2) . ?
C00M C00Q 1.396(3) . ?
C00M C00R 1.396(3) . ?
C00N C00T 1.394(3) . ?
C00N H00N 0.9500 . ?
C00O C00Z 1.396(3) . ?
C00O H00O 0.9500 . ?
C00P C00Z 1.389(3) . ?
C00P C00S 1.398(3) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00T C00W 1.391(3) . ?
C00T H00T 0.9500 . ?
C00U C012 1.392(3) . ?
C00U H00U 0.9500 . ?
C00V C011 1.392(3) . ?
C00V H00V 0.9500 . ?
C00W C00Y 1.397(3) . ?
C00W H00W 0.9500 . ?
C00X C018 1.368(3) . ?
C00X C014 1.381(3) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 C012 1.381(3) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C013 H01D 0.9800 . ?
C013 H01E 0.9800 . ?
C013 H01F 0.9800 . ?
C014 C019 1.367(3) . ?
C015 H01G 0.9800 . ?
C015 H01H 0.9800 . ?
C015 H01I 0.9800 . ?
C016 C017 1.383(3) . ?
C016 C019 1.389(3) . ?
C016 H016 0.9500 . ?
C017 C018 1.390(3) . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C01B H01Q 0.9800 . ?
C01B H01J 0.9800 . ?
C01B H01K 0.9800 . ?
C01D H01L 0.9800 . ?
C01D H01M 0.9800 . ?
C01D H01N 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
C01D Si01 C010 112.97(10) . . ?
C01D Si01 C01B 104.06(11) . . ?
C010 Si01 C01B 106.88(10) . . ?
C01D Si01 C00D 113.42(9) . . ?
C010 Si01 C00D 112.28(8) . . ?
C01B Si01 C00D 106.43(8) . . ?
O008 B1 O009 110.54(16) . . ?
O008 B1 C00E 126.31(16) . . ?
O009 B1 C00E 123.14(16) . . ?
C00A O002 B2 105.09(13) . . ?
O002 B2 O006 111.11(15) . . ?
O002 B2 C00E 126.86(15) . . ?
O006 B2 C00E 121.51(15) . . ?
B3 O003 C00B 105.18(13) . . ?
O003 B3 O004 111.08(15) . . ?
O003 B3 C00E 125.75(15) . . ?
O004 B3 C00E 122.79(15) . . ?
C00I O004 B3 105.34(13) . . ?
O005 B4 O007 110.17(15) . . ?
O005 B4 C00D 130.43(16) . . ?
O007 B4 C00D 119.12(15) . . ?
B4 O005 C00J 105.72(14) . . ?
C00M N5 C013 120.19(17) . . ?
C00M N5 C015 120.00(17) . . ?
C013 N5 C015 119.07(17) . . ?
C00C O006 B2 105.16(13) . . ?
C00L O007 B4 106.34(13) . . ?
B1 O008 C00X 105.98(15) . . ?
C014 O009 B1 105.75(15) . . ?
C00S C00A O002 129.00(16) . . ?
C00S C00A C00C 122.02(16) . . ?
O002 C00A C00C 108.97(15) . . ?
C00I C00B C00U 122.24(17) . . ?
C00I C00B O003 109.28(14) . . ?
C00U C00B O003 128.48(16) . . ?
C00O C00C O006 128.56(16) . . ?
C00O C00C C00A 122.17(17) . . ?
O006 C00C C00A 109.28(15) . . ?
C00G C00D B4 116.71(14) . . ?
C00G C00D C00E 109.88(13) . . ?
B4 C00D C00E 108.40(13) . . ?
C00G C00D Si01 103.83(11) . . ?
B4 C00D Si01 100.22(11) . . ?
C00E C00D Si01 117.86(11) . . ?
B3 C00E B1 114.20(14) . . ?
B3 C00E B2 101.95(13) . . ?
B1 C00E B2 104.57(14) . . ?
B3 C00E C00D 106.82(13) . . ?
B1 C00E C00D 113.89(14) . . ?
B2 C00E C00D 114.99(13) . . ?
C00H C00G C00K 115.29(15) . . ?
C00H C00G C00D 123.53(15) . . ?
C00K C00G C00D 121.14(15) . . ?
C00R C00H C00G 122.74(16) . . ?
C00R C00H H00H 118.6 . . ?
C00G C00H H00H 118.6 . . ?
C00B C00I C00V 122.26(17) . . ?
C00B C00I O004 109.09(15) . . ?
C00V C00I O004 128.65(16) . . ?
C00N C00J C00L 122.09(16) . . ?
C00N C00J O005 128.50(17) . . ?
C00L C00J O005 109.36(15) . . ?
C00Q C00K C00G 122.48(16) . . ?
C00Q C00K H00K 118.8 . . ?
C00G C00K H00K 118.8 . . ?
C00Y C00L C00J 122.53(17) . . ?
C00Y C00L O007 129.05(16) . . ?
C00J C00L O007 108.40(15) . . ?
N5 C00M C00Q 121.39(17) . . ?
N5 C00M C00R 121.97(17) . . ?
C00Q C00M C00R 116.64(16) . . ?
C00J C00N C00T 116.25(17) . . ?
C00J C00N H00N 121.9 . . ?
C00T C00N H00N 121.9 . . ?
C00C C00O C00Z 116.56(17) . . ?
C00C C00O H00O 121.7 . . ?
C00Z C00O H00O 121.7 . . ?
C00Z C00P C00S 121.44(17) . . ?
C00Z C00P H00P 119.3 . . ?
C00S C00P H00P 119.3 . . ?
C00K C00Q C00M 121.37(16) . . ?
C00K C00Q H00Q 119.3 . . ?
C00M C00Q H00Q 119.3 . . ?
C00H C00R C00M 121.45(17) . . ?
C00H C00R H00R 119.3 . . ?
C00M C00R H00R 119.3 . . ?
C00A C00S C00P 116.39(17) . . ?
C00A C00S H00S 121.8 . . ?
C00P C00S H00S 121.8 . . ?
C00W C00T C00N 121.83(17) . . ?
C00W C00T H00T 119.1 . . ?
C00N C00T H00T 119.1 . . ?
C00B C00U C012 115.94(18) . . ?
C00B C00U H00U 122.0 . . ?
C012 C00U H00U 122.0 . . ?
C00I C00V C011 115.94(18) . . ?
C00I C00V H00V 122.0 . . ?
C011 C00V H00V 122.0 . . ?
C00T C00W C00Y 121.25(17) . . ?
C00T C00W H00W 119.4 . . ?
C00Y C00W H00W 119.4 . . ?
C018 C00X C014 121.94(18) . . ?
C018 C00X O008 129.47(18) . . ?
C014 C00X O008 108.59(16) . . ?
C00L C00Y C00W 116.05(17) . . ?
C00L C00Y H00Y 122.0 . . ?
C00W C00Y H00Y 122.0 . . ?
C00P C00Z C00O 121.41(17) . . ?
C00P C00Z H00Z 119.3 . . ?
C00O C00Z H00Z 119.3 . . ?
Si01 C010 H01A 109.5 . . ?
Si01 C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
Si01 C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C012 C011 C00V 121.83(18) . . ?
C012 C011 H011 119.1 . . ?
C00V C011 H011 119.1 . . ?
C011 C012 C00U 121.78(18) . . ?
C011 C012 H012 119.1 . . ?
C00U C012 H012 119.1 . . ?
N5 C013 H01D 109.5 . . ?
N5 C013 H01E 109.5 . . ?
H01D C013 H01E 109.5 . . ?
N5 C013 H01F 109.5 . . ?
H01D C013 H01F 109.5 . . ?
H01E C013 H01F 109.5 . . ?
C019 C014 C00X 122.62(18) . . ?
C019 C014 O009 128.26(18) . . ?
C00X C014 O009 109.11(16) . . ?
N5 C015 H01G 109.5 . . ?
N5 C015 H01H 109.5 . . ?
H01G C015 H01H 109.5 . . ?
N5 C015 H01I 109.5 . . ?
H01G C015 H01I 109.5 . . ?
H01H C015 H01I 109.5 . . ?
C017 C016 C019 122.22(19) . . ?
C017 C016 H016 118.9 . . ?
C019 C016 H016 118.9 . . ?
C016 C017 C018 121.12(18) . . ?
C016 C017 H017 119.4 . . ?
C018 C017 H017 119.4 . . ?
C00X C018 C017 116.44(19) . . ?
C00X C018 H018 121.8 . . ?
C017 C018 H018 121.8 . . ?
C014 C019 C016 115.66(19) . . ?
C014 C019 H019 122.2 . . ?
C016 C019 H019 122.2 . . ?
Si01 C01B H01Q 109.5 . . ?
Si01 C01B H01J 109.5 . . ?
H01Q C01B H01J 109.5 . . ?
Si01 C01B H01K 109.5 . . ?
H01Q C01B H01K 109.5 . . ?
H01J C01B H01K 109.5 . . ?
Si01 C01D H01L 109.5 . . ?
Si01 C01D H01M 109.5 . . ?
H01L C01D H01M 109.5 . . ?
Si01 C01D H01N 109.5 . . ?
H01L C01D H01N 109.5 . . ?
H01M C01D H01N 109.5 . . ?

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
C00A O002 B2 O006 6.47(18) . . . . ?
C00A O002 B2 C00E 178.28(16) . . . . ?
C00B O003 B3 O004 1.55(18) . . . . ?
C00B O003 B3 C00E -171.50(16) . . . . ?
O003 B3 O004 C00I -1.84(19) . . . . ?
C00E B3 O004 C00I 171.45(16) . . . . ?
O007 B4 O005 C00J 0.38(18) . . . . ?
C00D B4 O005 C00J 174.17(17) . . . . ?
O002 B2 O006 C00C -6.06(18) . . . . ?
C00E B2 O006 C00C -178.38(15) . . . . ?
O005 B4 O007 C00L -0.88(18) . . . . ?
C00D B4 O007 C00L -175.47(15) . . . . ?
O009 B1 O008 C00X 1.4(2) . . . . ?
C00E B1 O008 C00X -179.73(18) . . . . ?
O008 B1 O009 C014 -1.9(2) . . . . ?
C00E B1 O009 C014 179.15(17) . . . . ?
B2 O002 C00A C00S 176.44(18) . . . . ?
B2 O002 C00A C00C -4.30(17) . . . . ?
B3 O003 C00B C00I -0.64(18) . . . . ?
B3 O003 C00B C00U 179.07(19) . . . . ?
B2 O006 C00C C00O -176.96(18) . . . . ?
B2 O006 C00C C00A 3.19(18) . . . . ?
C00S C00A C00C C00O 0.2(3) . . . . ?
O002 C00A C00C C00O -179.16(16) . . . . ?
C00S C00A C00C O006 -179.97(15) . . . . ?
O002 C00A C00C O006 0.71(18) . . . . ?
O005 B4 C00D C00G 21.1(3) . . . . ?
O007 B4 C00D C00G -165.63(14) . . . . ?
O005 B4 C00D C00E 145.70(17) . . . . ?
O007 B4 C00D C00E -41.0(2) . . . . ?
O005 B4 C00D Si01 -90.21(19) . . . . ?
O007 B4 C00D Si01 83.11(16) . . . . ?
O003 B3 C00E B1 -19.9(2) . . . . ?
O004 B3 C00E B1 167.78(16) . . . . ?
O003 B3 C00E B2 92.20(19) . . . . ?
O004 B3 C00E B2 -80.07(19) . . . . ?
O003 B3 C00E C00D -146.79(16) . . . . ?
O004 B3 C00E C00D 40.9(2) . . . . ?
O008 B1 C00E B3 0.1(3) . . . . ?
O009 B1 C00E B3 178.89(17) . . . . ?
O008 B1 C00E B2 -110.5(2) . . . . ?
O009 B1 C00E B2 68.3(2) . . . . ?
O008 B1 C00E C00D 123.19(19) . . . . ?
O009 B1 C00E C00D -58.0(2) . . . . ?
O002 B2 C00E B3 -158.33(16) . . . . ?
O006 B2 C00E B3 12.7(2) . . . . ?
O002 B2 C00E B1 -39.1(2) . . . . ?
O006 B2 C00E B1 131.91(16) . . . . ?
O002 B2 C00E C00D 86.5(2) . . . . ?
O006 B2 C00E C00D -102.44(18) . . . . ?
C00G C00D C00E B3 43.53(17) . . . . ?
B4 C00D C00E B3 -85.08(16) . . . . ?
Si01 C00D C00E B3 162.14(11) . . . . ?
C00G C00D C00E B1 -83.49(17) . . . . ?
B4 C00D C00E B1 147.90(15) . . . . ?
Si01 C00D C00E B1 35.11(18) . . . . ?
C00G C00D C00E B2 155.84(14) . . . . ?
B4 C00D C00E B2 27.23(19) . . . . ?
Si01 C00D C00E B2 -85.56(16) . . . . ?
B4 C00D C00G C00H -21.3(2) . . . . ?
C00E C00D C00G C00H -145.19(16) . . . . ?
Si01 C00D C00G C00H 87.88(17) . . . . ?
B4 C00D C00G C00K 161.27(15) . . . . ?
C00E C00D C00G C00K 37.4(2) . . . . ?
Si01 C00D C00G C00K -89.55(16) . . . . ?
C00K C00G C00H C00R 0.7(3) . . . . ?
C00D C00G C00H C00R -176.89(16) . . . . ?
C00U C00B C00I C00V -0.6(3) . . . . ?
O003 C00B C00I C00V 179.08(16) . . . . ?
C00U C00B C00I O004 179.79(16) . . . . ?
O003 C00B C00I O004 -0.5(2) . . . . ?
B3 O004 C00I C00B 1.39(19) . . . . ?
B3 O004 C00I C00V -178.14(19) . . . . ?
B4 O005 C00J C00N 177.82(18) . . . . ?
B4 O005 C00J C00L 0.27(18) . . . . ?
C00H C00G C00K C00Q -0.8(2) . . . . ?
C00D C00G C00K C00Q 176.86(15) . . . . ?
C00N C00J C00L C00Y -0.4(3) . . . . ?
O005 C00J C00L C00Y 177.35(16) . . . . ?
C00N C00J C00L O007 -178.56(16) . . . . ?
O005 C00J C00L O007 -0.83(19) . . . . ?
B4 O007 C00L C00Y -176.99(18) . . . . ?
B4 O007 C00L C00J 1.03(18) . . . . ?
C013 N5 C00M C00Q 173.85(19) . . . . ?
C015 N5 C00M C00Q 3.8(3) . . . . ?
C013 N5 C00M C00R -6.1(3) . . . . ?
C015 N5 C00M C00R -176.12(19) . . . . ?
C00L C00J C00N C00T 0.4(3) . . . . ?
O005 C00J C00N C00T -176.83(16) . . . . ?
O006 C00C C00O C00Z -179.63(16) . . . . ?
C00A C00C C00O C00Z 0.2(3) . . . . ?
C00G C00K C00Q C00M -0.3(3) . . . . ?
N5 C00M C00Q C00K -178.58(18) . . . . ?
C00R C00M C00Q C00K 1.4(3) . . . . ?
C00G C00H C00R C00M 0.5(3) . . . . ?
N5 C00M C00R C00H 178.48(19) . . . . ?
C00Q C00M C00R C00H -1.5(3) . . . . ?
O002 C00A C00S C00P 179.09(16) . . . . ?
C00C C00A C00S C00P -0.1(3) . . . . ?
C00Z C00P C00S C00A -0.4(3) . . . . ?
C00J C00N C00T C00W 0.0(3) . . . . ?
C00I C00B C00U C012 0.7(3) . . . . ?
O003 C00B C00U C012 -178.97(17) . . . . ?
C00B C00I C00V C011 0.1(3) . . . . ?
O004 C00I C00V C011 179.56(18) . . . . ?
C00N C00T C00W C00Y -0.6(3) . . . . ?
B1 O008 C00X C018 179.1(2) . . . . ?
B1 O008 C00X C014 -0.3(2) . . . . ?
C00J C00L C00Y C00W -0.2(3) . . . . ?
O007 C00L C00Y C00W 177.60(17) . . . . ?
C00T C00W C00Y C00L 0.6(3) . . . . ?
C00S C00P C00Z C00O 0.8(3) . . . . ?
C00C C00O C00Z C00P -0.7(3) . . . . ?
C00I C00V C011 C012 0.4(3) . . . . ?
C00V C011 C012 C00U -0.3(3) . . . . ?
C00B C00U C012 C011 -0.3(3) . . . . ?
C018 C00X C014 C019 0.6(3) . . . . ?
O008 C00X C014 C019 -179.98(18) . . . . ?
C018 C00X C014 O009 179.63(19) . . . . ?
O008 C00X C014 O009 -0.9(2) . . . . ?
B1 O009 C014 C019 -179.3(2) . . . . ?
B1 O009 C014 C00X 1.7(2) . . . . ?
C019 C016 C017 C018 -0.4(3) . . . . ?
C014 C00X C018 C017 -0.9(3) . . . . ?
O008 C00X C018 C017 179.79(19) . . . . ?
C016 C017 C018 C00X 0.8(3) . . . . ?
C00X C014 C019 C016 -0.1(3) . . . . ?
O009 C014 C019 C016 -178.99(19) . . . . ?
C017 C016 C019 C014 0.0(3) . . . . ?

_refine_diff_density_max         0.416
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.051



####################################################################### 
# 
# 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_compound_15b
_database_code_depnum_ccdc_archive 'CCDC 2202551'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-08-20 deposited with the CCDC.	2023-01-27 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         'C42 H62 B2 N4 Ni O4'
_chemical_formula_sum            'C42 H62 B2 N4 Ni O4'
_chemical_formula_weight         767.28

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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.23960(10)
_cell_length_b                   19.39160(10)
_cell_length_c                   19.42560(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.7140(10)
_cell_angle_gamma                90
_cell_volume                     4195.57(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    99.99(10)
_cell_measurement_reflns_used    25806
_cell_measurement_theta_min      3.2440
_cell_measurement_theta_max      79.8050

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_F_000             1648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.043
_exptl_absorpt_coefficient_mu    1.007
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.440
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.49a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      99.99(10)
_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_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45015
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.235
_diffrn_reflns_theta_max         74.502
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8567
_reflns_number_gt                7719
_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_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (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)+(0.0401P)²+1.6388P] 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         8567
_refine_ls_number_parameters     492
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0884
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.003
_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
Ni01 Ni 0.55663(2) 0.31770(2) 0.67032(2) 0.01489(7) Uani 1 1 d . . . . .
B1 B 0.41124(13) 0.34449(7) 0.57647(7) 0.0167(3) Uani 1 1 d . . . . .
O002 O 0.36099(8) 0.41029(4) 0.55557(4) 0.01779(18) Uani 1 1 d . . . . .
B2 B 0.51418(14) 0.19016(7) 0.58061(7) 0.0193(3) Uani 1 1 d . . . . .
O003 O 0.31988(8) 0.30359(5) 0.60114(5) 0.01827(18) Uani 1 1 d . . . . .
O004 O 0.39503(8) 0.18009(5) 0.54938(5) 0.02142(19) Uani 1 1 d . . . . .
O005 O 0.56674(9) 0.12519(5) 0.59883(5) 0.0267(2) Uani 1 1 d . . . . .
N006 N 0.66903(10) 0.26440(5) 0.80633(6) 0.0188(2) Uani 1 1 d . . . . .
N007 N 0.47288(10) 0.43147(6) 0.75678(6) 0.0189(2) Uani 1 1 d . . . . .
N008 N 0.63175(9) 0.46155(5) 0.71403(5) 0.0180(2) Uani 1 1 d . . . . .
N009 N 0.49787(10) 0.21520(6) 0.77856(6) 0.0195(2) Uani 1 1 d . . . . .
C00A C 0.24413(11) 0.40819(7) 0.56833(6) 0.0177(2) Uani 1 1 d . . . . .
C00B C 0.21967(11) 0.34404(7) 0.59534(6) 0.0186(2) Uani 1 1 d . . . . .
C00C C 0.57544(11) 0.26054(6) 0.75377(6) 0.0175(2) Uani 1 1 d . . . . .
C00D C 0.60126(11) 0.37191(7) 0.52145(6) 0.0178(2) Uani 1 1 d . . . . .
H00A H 0.687340 0.365226 0.531738 0.021 Uiso 1 1 calc R U . . .
H00B H 0.583535 0.419372 0.532126 0.021 Uiso 1 1 calc R U . . .
C00E C 0.55052(11) 0.40867(6) 0.71322(6) 0.0166(2) Uani 1 1 d . . . . .
C00F C 0.54227(13) 0.19255(7) 0.84551(7) 0.0223(3) Uani 1 1 d . . . . .
C00G C 0.37556(13) 0.11005(7) 0.54961(7) 0.0240(3) Uani 1 1 d . . . . .
C00H C 0.53738(11) 0.32371(6) 0.56628(6) 0.0164(2) Uani 1 1 d . . . . .
C00I C 0.15730(12) 0.45851(7) 0.55691(7) 0.0209(3) Uani 1 1 d . . . . .
H00I H 0.174028 0.501655 0.539633 0.025 Uiso 1 1 calc R U . . .
C00J C 0.64990(12) 0.22332(7) 0.86273(7) 0.0216(3) Uani 1 1 d . . . . .
C00K C 0.56077(12) 0.35793(7) 0.44402(6) 0.0204(3) Uani 1 1 d . . . . .
H00C H 0.579409 0.310473 0.433869 0.024 Uiso 1 1 calc R U . . .
H00D H 0.474333 0.363420 0.434610 0.024 Uiso 1 1 calc R U . . .
C00L C 0.58600(11) 0.25668(6) 0.58891(6) 0.0177(2) Uani 1 1 d . . . . .
C00M C 0.60541(12) 0.51521(7) 0.75770(7) 0.0231(3) Uani 1 1 d . . . . .
C00N C 0.72839(12) 0.46249(7) 0.66964(7) 0.0199(3) Uani 1 1 d . . . . .
H00N H 0.724914 0.418438 0.644731 0.024 Uiso 1 1 calc R U . . .
C00O C 0.37270(12) 0.38852(7) 0.77355(7) 0.0215(3) Uani 1 1 d . . . . .
H00O H 0.369821 0.347749 0.743562 0.026 Uiso 1 1 calc R U . . .
C00P C 0.72169(11) 0.24355(7) 0.59233(7) 0.0202(3) Uani 1 1 d . . . . .
H00E H 0.763942 0.286075 0.605825 0.024 Uiso 1 1 calc R U . . .
H00F H 0.745408 0.209807 0.628433 0.024 Uiso 1 1 calc R U . . .
C00Q C 0.77406(12) 0.30791(7) 0.79973(7) 0.0231(3) Uani 1 1 d . . . . .
H00Q H 0.754626 0.334194 0.756601 0.028 Uiso 1 1 calc R U . . .
C00R C 0.10754(12) 0.32703(7) 0.61100(7) 0.0232(3) Uani 1 1 d . . . . .
H00R H 0.091843 0.284046 0.629015 0.028 Uiso 1 1 calc R U . . .
C00S C 0.01813(12) 0.37752(8) 0.59851(7) 0.0260(3) Uani 1 1 d . . . . .
H00S H -0.059118 0.367749 0.607851 0.031 Uiso 1 1 calc R U . . .
C00T C 0.38980(12) 0.18862(7) 0.73485(7) 0.0220(3) Uani 1 1 d . . . . .
H00T H 0.390549 0.207704 0.688195 0.026 Uiso 1 1 calc R U . . .
C00U C 0.47919(14) 0.07710(7) 0.57874(7) 0.0271(3) Uani 1 1 d . . . . .
C00V C 0.04265(12) 0.44179(8) 0.57248(7) 0.0245(3) Uani 1 1 d . . . . .
H00V H -0.018287 0.474482 0.565216 0.029 Uiso 1 1 calc R U . . .
C00W C 0.50561(12) 0.49620(7) 0.78447(7) 0.0236(3) Uani 1 1 d . . . . .
C00X C 0.85274(12) 0.46739(8) 0.71219(7) 0.0266(3) Uani 1 1 d . . . . .
H00G H 0.912478 0.471223 0.681405 0.040 Uiso 1 1 calc R U . . .
H00H H 0.867674 0.426748 0.740229 0.040 Uiso 1 1 calc R U . . .
H00J H 0.856191 0.507289 0.741648 0.040 Uiso 1 1 calc R U . . .
C00Y C 0.39620(14) 0.36283(8) 0.84830(7) 0.0283(3) Uani 1 1 d . . . . .
H00K H 0.333317 0.331776 0.856903 0.043 Uiso 1 1 calc R U . . .
H00L H 0.398179 0.401335 0.879493 0.043 Uiso 1 1 calc R U . . .
H00M H 0.471885 0.339185 0.855592 0.043 Uiso 1 1 calc R U . . .
C00Z C 0.27208(15) 0.07411(8) 0.52670(8) 0.0319(3) Uani 1 1 d . . . . .
H00Z H 0.202142 0.096336 0.507417 0.038 Uiso 1 1 calc R U . . .
C010 C 0.39554(14) 0.11033(7) 0.72814(8) 0.0286(3) Uani 1 1 d . . . . .
H01A H 0.338769 0.095499 0.689623 0.043 Uiso 1 1 calc R U . . .
H01B H 0.376495 0.089309 0.770056 0.043 Uiso 1 1 calc R U . . .
H01C H 0.474955 0.096927 0.720537 0.043 Uiso 1 1 calc R U . . .
C011 C 0.61950(13) 0.40531(8) 0.39563(7) 0.0264(3) Uani 1 1 d . . . . .
H01D H 0.588157 0.395178 0.348289 0.040 Uiso 1 1 calc R U . . .
H01E H 0.704763 0.398082 0.402450 0.040 Uiso 1 1 calc R U . . .
H01F H 0.602502 0.452482 0.405731 0.040 Uiso 1 1 calc R U . . .
C012 C 0.76232(12) 0.21776(8) 0.52429(7) 0.0262(3) Uani 1 1 d . . . . .
H01G H 0.708015 0.181774 0.504799 0.031 Uiso 1 1 calc R U . . .
H01H H 0.757124 0.255485 0.491225 0.031 Uiso 1 1 calc R U . . .
C013 C 0.73241(14) 0.21751(8) 0.92985(7) 0.0288(3) Uani 1 1 d . . . . .
H01I H 0.719380 0.174139 0.951461 0.043 Uiso 1 1 calc R U . . .
H01J H 0.716465 0.254464 0.960198 0.043 Uiso 1 1 calc R U . . .
H01K H 0.814207 0.220208 0.920856 0.043 Uiso 1 1 calc R U . . .
C014 C 0.27161(13) 0.21086(8) 0.75883(8) 0.0289(3) Uani 1 1 d . . . . .
H01L H 0.205661 0.191440 0.728471 0.043 Uiso 1 1 calc R U . . .
H01M H 0.265863 0.260250 0.757703 0.043 Uiso 1 1 calc R U . . .
H01N H 0.269035 0.194862 0.805371 0.043 Uiso 1 1 calc R U . . .
C015 C 0.25095(12) 0.42441(8) 0.75770(8) 0.0276(3) Uani 1 1 d . . . . .
H01O H 0.187961 0.390791 0.756260 0.041 Uiso 1 1 calc R U . . .
H01P H 0.245967 0.447279 0.713576 0.041 Uiso 1 1 calc R U . . .
H01Q H 0.242482 0.457681 0.793310 0.041 Uiso 1 1 calc R U . . .
C016 C 0.70894(14) 0.51941(7) 0.61499(7) 0.0279(3) Uani 1 1 d . . . . .
H01R H 0.758770 0.510912 0.579438 0.042 Uiso 1 1 calc R U . . .
H01S H 0.729621 0.563161 0.636445 0.042 Uiso 1 1 calc R U . . .
H01T H 0.626205 0.519935 0.594724 0.042 Uiso 1 1 calc R U . . .
C017 C 0.47794(15) 0.14730(9) 0.89090(8) 0.0327(3) Uani 1 1 d . . . . .
H01U H 0.523627 0.144436 0.936259 0.049 Uiso 1 1 calc R U . . .
H01V H 0.468655 0.102007 0.870954 0.049 Uiso 1 1 calc R U . . .
H01W H 0.400283 0.166440 0.894606 0.049 Uiso 1 1 calc R U . . .
C018 C 0.88551(13) 0.26543(9) 0.79153(9) 0.0346(3) Uani 1 1 d . . . . .
H01X H 0.950518 0.295776 0.784935 0.052 Uiso 1 1 calc R U . . .
H01Y H 0.868764 0.235613 0.751966 0.052 Uiso 1 1 calc R U . . .
H01Z H 0.907405 0.238170 0.832525 0.052 Uiso 1 1 calc R U . . .
C019 C 0.79465(17) 0.36042(8) 0.85807(8) 0.0372(4) Uani 1 1 d . . . . .
H010 H 0.859555 0.390405 0.850402 0.056 Uiso 1 1 calc R U . . .
H011 H 0.814411 0.336927 0.901603 0.056 Uiso 1 1 calc R U . . .
H012 H 0.723007 0.387140 0.859098 0.056 Uiso 1 1 calc R U . . .
C01B C 0.67618(16) 0.58006(8) 0.77282(10) 0.0381(4) Uani 1 1 d . . . . .
H013 H 0.629623 0.612585 0.795191 0.057 Uiso 1 1 calc R U . . .
H014 H 0.695304 0.599384 0.730144 0.057 Uiso 1 1 calc R U . . .
H015 H 0.749047 0.569832 0.802822 0.057 Uiso 1 1 calc R U . . .
C01C C 0.27793(18) 0.00212(9) 0.53402(8) 0.0409(4) Uani 1 1 d . . . . .
H016 H 0.210307 -0.024183 0.518824 0.049 Uiso 1 1 calc R U . . .
C01D C 0.48554(19) 0.00656(8) 0.58654(9) 0.0399(4) Uani 1 1 d . . . . .
H017 H 0.555549 -0.015250 0.606351 0.048 Uiso 1 1 calc R U . . .
C01F C 0.3815(2) -0.03049(8) 0.56320(9) 0.0441(4) Uani 1 1 d . . . . .
H018 H 0.382049 -0.078267 0.567431 0.053 Uiso 1 1 calc R U . . .
C01G C 0.43936(16) 0.53625(9) 0.83296(10) 0.0421(4) Uani 1 1 d . . . . .
H019 H 0.483784 0.577154 0.847638 0.063 Uiso 1 1 calc R U . . .
H020 H 0.430053 0.508444 0.872776 0.063 Uiso 1 1 calc R U . . .
H021 H 0.361682 0.548876 0.809613 0.063 Uiso 1 1 calc R U . . .
C01H C 0.88894(15) 0.18994(10) 0.53415(9) 0.0416(4) Uani 1 1 d . . . . .
H022 H 0.909767 0.174976 0.490199 0.062 Uiso 1 1 calc R U . . .
H023 H 0.894179 0.151650 0.565739 0.062 Uiso 1 1 calc R U . . .
H024 H 0.943383 0.225505 0.552785 0.062 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
Ni01 C00C 1.9517(13) . ?
Ni01 C00E 1.9560(13) . ?
Ni01 C00H 2.0070(12) . ?
Ni01 C00L 2.0373(12) . ?
Ni01 B1 2.3376(14) . ?
B1 O003 1.4301(17) . ?
B1 O002 1.4320(16) . ?
B1 C00H 1.5122(18) . ?
O002 C00A 1.3696(15) . ?
B2 O004 1.4076(18) . ?
B2 O005 1.4161(17) . ?
B2 C00L 1.5188(19) . ?
O003 C00B 1.3647(15) . ?
O004 C00G 1.3759(16) . ?
O005 C00U 1.3736(18) . ?
N006 C00C 1.3661(16) . ?
N006 C00J 1.3943(17) . ?
N006 C00Q 1.4705(17) . ?
N007 C00E 1.3679(16) . ?
N007 C00W 1.3955(17) . ?
N007 C00O 1.4717(17) . ?
N008 C00E 1.3717(16) . ?
N008 C00M 1.3990(17) . ?
N008 C00N 1.4749(16) . ?
N009 C00C 1.3703(17) . ?
N009 C00F 1.3997(17) . ?
N009 C00T 1.4782(16) . ?
C00A C00I 1.3769(18) . ?
C00A C00B 1.3917(18) . ?
C00B C00R 1.3758(19) . ?
C00D C00H 1.5216(17) . ?
C00D C00K 1.5360(17) . ?
C00D H00A 0.9700 . ?
C00D H00B 0.9700 . ?
C00F C00J 1.350(2) . ?
C00F C017 1.4973(19) . ?
C00G C00Z 1.377(2) . ?
C00G C00U 1.381(2) . ?
C00H C00L 1.4550(17) . ?
C00I C00V 1.4006(19) . ?
C00I H00I 0.9300 . ?
C00J C013 1.4994(18) . ?
C00K C011 1.5264(18) . ?
C00K H00C 0.9700 . ?
C00K H00D 0.9700 . ?
C00L C00P 1.5388(17) . ?
C00M C00W 1.350(2) . ?
C00M C01B 1.496(2) . ?
C00N C016 1.5267(19) . ?
C00N C00X 1.5281(19) . ?
C00N H00N 0.9800 . ?
C00O C00Y 1.5244(19) . ?
C00O C015 1.5293(19) . ?
C00O H00O 0.9800 . ?
C00P C012 1.5387(18) . ?
C00P H00E 0.9700 . ?
C00P H00F 0.9700 . ?
C00Q C019 1.518(2) . ?
C00Q C018 1.525(2) . ?
C00Q H00Q 0.9800 . ?
C00R C00S 1.401(2) . ?
C00R H00R 0.9300 . ?
C00S C00V 1.387(2) . ?
C00S H00S 0.9300 . ?
C00T C010 1.5258(19) . ?
C00T C014 1.528(2) . ?
C00T H00T 0.9800 . ?
C00U C01D 1.377(2) . ?
C00V H00V 0.9300 . ?
C00W C01G 1.494(2) . ?
C00X H00G 0.9600 . ?
C00X H00H 0.9600 . ?
C00X H00J 0.9600 . ?
C00Y H00K 0.9600 . ?
C00Y H00L 0.9600 . ?
C00Y H00M 0.9600 . ?
C00Z C01C 1.404(2) . ?
C00Z H00Z 0.9300 . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C011 H01D 0.9600 . ?
C011 H01E 0.9600 . ?
C011 H01F 0.9600 . ?
C012 C01H 1.510(2) . ?
C012 H01G 0.9700 . ?
C012 H01H 0.9700 . ?
C013 H01I 0.9600 . ?
C013 H01J 0.9600 . ?
C013 H01K 0.9600 . ?
C014 H01L 0.9600 . ?
C014 H01M 0.9600 . ?
C014 H01N 0.9600 . ?
C015 H01O 0.9600 . ?
C015 H01P 0.9600 . ?
C015 H01Q 0.9600 . ?
C016 H01R 0.9600 . ?
C016 H01S 0.9600 . ?
C016 H01T 0.9600 . ?
C017 H01U 0.9600 . ?
C017 H01V 0.9600 . ?
C017 H01W 0.9600 . ?
C018 H01X 0.9600 . ?
C018 H01Y 0.9600 . ?
C018 H01Z 0.9600 . ?
C019 H010 0.9600 . ?
C019 H011 0.9600 . ?
C019 H012 0.9600 . ?
C01B H013 0.9600 . ?
C01B H014 0.9600 . ?
C01B H015 0.9600 . ?
C01C C01F 1.378(3) . ?
C01C H016 0.9300 . ?
C01D C01F 1.395(3) . ?
C01D H017 0.9300 . ?
C01F H018 0.9300 . ?
C01G H019 0.9600 . ?
C01G H020 0.9600 . ?
C01G H021 0.9600 . ?
C01H H022 0.9600 . ?
C01H H023 0.9600 . ?
C01H H024 0.9600 . ?

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
C00C Ni01 C00E 99.47(5) . . ?
C00C Ni01 C00H 148.69(5) . . ?
C00E Ni01 C00H 111.80(5) . . ?
C00C Ni01 C00L 107.70(5) . . ?
C00E Ni01 C00L 150.82(5) . . ?
C00H Ni01 C00L 42.16(5) . . ?
C00C Ni01 B1 139.51(5) . . ?
C00E Ni01 B1 94.07(5) . . ?
C00H Ni01 B1 39.83(5) . . ?
C00L Ni01 B1 72.11(5) . . ?
O003 B1 O002 108.39(10) . . ?
O003 B1 C00H 128.61(11) . . ?
O002 B1 C00H 122.78(11) . . ?
O003 B1 Ni01 94.22(8) . . ?
O002 B1 Ni01 128.82(9) . . ?
C00H B1 Ni01 58.22(6) . . ?
C00A O002 B1 105.87(10) . . ?
O004 B2 O005 108.97(11) . . ?
O004 B2 C00L 128.68(12) . . ?
O005 B2 C00L 122.08(12) . . ?
C00B O003 B1 105.99(10) . . ?
C00G O004 B2 106.14(11) . . ?
C00U O005 B2 105.90(11) . . ?
C00C N006 C00J 111.81(11) . . ?
C00C N006 C00Q 120.86(11) . . ?
C00J N006 C00Q 127.34(11) . . ?
C00E N007 C00W 111.85(11) . . ?
C00E N007 C00O 121.64(11) . . ?
C00W N007 C00O 126.41(11) . . ?
C00E N008 C00M 111.62(10) . . ?
C00E N008 C00N 122.94(10) . . ?
C00M N008 C00N 125.29(11) . . ?
C00C N009 C00F 111.32(11) . . ?
C00C N009 C00T 122.30(10) . . ?
C00F N009 C00T 125.96(11) . . ?
O002 C00A C00I 128.75(12) . . ?
O002 C00A C00B 109.74(11) . . ?
C00I C00A C00B 121.51(12) . . ?
O003 C00B C00R 127.91(12) . . ?
O003 C00B C00A 110.01(11) . . ?
C00R C00B C00A 122.06(12) . . ?
N006 C00C N009 103.59(10) . . ?
N006 C00C Ni01 125.19(9) . . ?
N009 C00C Ni01 130.78(9) . . ?
C00H C00D C00K 110.58(10) . . ?
C00H C00D H00A 109.5 . . ?
C00K C00D H00A 109.5 . . ?
C00H C00D H00B 109.5 . . ?
C00K C00D H00B 109.5 . . ?
H00A C00D H00B 108.1 . . ?
N007 C00E N008 103.30(10) . . ?
N007 C00E Ni01 128.08(9) . . ?
N008 C00E Ni01 128.16(9) . . ?
C00J C00F N009 106.70(11) . . ?
C00J C00F C017 126.91(12) . . ?
N009 C00F C017 126.23(12) . . ?
O004 C00G C00Z 128.76(14) . . ?
O004 C00G C00U 109.40(12) . . ?
C00Z C00G C00U 121.83(14) . . ?
C00L C00H B1 121.28(11) . . ?
C00L C00H C00D 122.32(11) . . ?
B1 C00H C00D 115.72(11) . . ?
C00L C00H Ni01 70.03(7) . . ?
B1 C00H Ni01 81.94(7) . . ?
C00D C00H Ni01 128.07(8) . . ?
C00A C00I C00V 116.99(12) . . ?
C00A C00I H00I 121.5 . . ?
C00V C00I H00I 121.5 . . ?
C00F C00J N006 106.58(11) . . ?
C00F C00J C013 127.68(12) . . ?
N006 C00J C013 125.70(12) . . ?
C011 C00K C00D 113.65(11) . . ?
C011 C00K H00C 108.8 . . ?
C00D C00K H00C 108.8 . . ?
C011 C00K H00D 108.8 . . ?
C00D C00K H00D 108.8 . . ?
H00C C00K H00D 107.7 . . ?
C00H C00L B2 123.63(11) . . ?
C00H C00L C00P 119.39(11) . . ?
B2 C00L C00P 111.94(11) . . ?
C00H C00L Ni01 67.81(7) . . ?
B2 C00L Ni01 115.88(9) . . ?
C00P C00L Ni01 109.00(8) . . ?
C00W C00M N008 106.56(11) . . ?
C00W C00M C01B 126.98(13) . . ?
N008 C00M C01B 126.45(12) . . ?
N008 C00N C016 111.56(11) . . ?
N008 C00N C00X 112.12(10) . . ?
C016 C00N C00X 111.49(11) . . ?
N008 C00N H00N 107.1 . . ?
C016 C00N H00N 107.1 . . ?
C00X C00N H00N 107.1 . . ?
N007 C00O C00Y 110.85(11) . . ?
N007 C00O C015 112.86(11) . . ?
C00Y C00O C015 112.11(11) . . ?
N007 C00O H00O 106.9 . . ?
C00Y C00O H00O 106.9 . . ?
C015 C00O H00O 106.9 . . ?
C012 C00P C00L 115.05(11) . . ?
C012 C00P H00E 108.5 . . ?
C00L C00P H00E 108.5 . . ?
C012 C00P H00F 108.5 . . ?
C00L C00P H00F 108.5 . . ?
H00E C00P H00F 107.5 . . ?
N006 C00Q C019 111.32(12) . . ?
N006 C00Q C018 112.30(12) . . ?
C019 C00Q C018 113.28(13) . . ?
N006 C00Q H00Q 106.5 . . ?
C019 C00Q H00Q 106.5 . . ?
C018 C00Q H00Q 106.5 . . ?
C00B C00R C00S 116.83(13) . . ?
C00B C00R H00R 121.6 . . ?
C00S C00R H00R 121.6 . . ?
C00V C00S C00R 121.22(13) . . ?
C00V C00S H00S 119.4 . . ?
C00R C00S H00S 119.4 . . ?
N009 C00T C010 110.80(11) . . ?
N009 C00T C014 114.05(11) . . ?
C010 C00T C014 110.81(11) . . ?
N009 C00T H00T 106.9 . . ?
C010 C00T H00T 106.9 . . ?
C014 C00T H00T 106.9 . . ?
O005 C00U C01D 128.20(15) . . ?
O005 C00U C00G 109.57(12) . . ?
C01D C00U C00G 122.20(15) . . ?
C00S C00V C00I 121.36(13) . . ?
C00S C00V H00V 119.3 . . ?
C00I C00V H00V 119.3 . . ?
C00M C00W N007 106.67(11) . . ?
C00M C00W C01G 127.68(13) . . ?
N007 C00W C01G 125.64(13) . . ?
C00N C00X H00G 109.5 . . ?
C00N C00X H00H 109.5 . . ?
H00G C00X H00H 109.5 . . ?
C00N C00X H00J 109.5 . . ?
H00G C00X H00J 109.5 . . ?
H00H C00X H00J 109.5 . . ?
C00O C00Y H00K 109.5 . . ?
C00O C00Y H00L 109.5 . . ?
H00K C00Y H00L 109.5 . . ?
C00O C00Y H00M 109.5 . . ?
H00K C00Y H00M 109.5 . . ?
H00L C00Y H00M 109.5 . . ?
C00G C00Z C01C 116.37(16) . . ?
C00G C00Z H00Z 121.8 . . ?
C01C C00Z H00Z 121.8 . . ?
C00T C010 H01A 109.5 . . ?
C00T C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
C00T C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00K C011 H01D 109.5 . . ?
C00K C011 H01E 109.5 . . ?
H01D C011 H01E 109.5 . . ?
C00K C011 H01F 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C01H C012 C00P 112.98(12) . . ?
C01H C012 H01G 109.0 . . ?
C00P C012 H01G 109.0 . . ?
C01H C012 H01H 109.0 . . ?
C00P C012 H01H 109.0 . . ?
H01G C012 H01H 107.8 . . ?
C00J C013 H01I 109.5 . . ?
C00J C013 H01J 109.5 . . ?
H01I C013 H01J 109.5 . . ?
C00J C013 H01K 109.5 . . ?
H01I C013 H01K 109.5 . . ?
H01J C013 H01K 109.5 . . ?
C00T C014 H01L 109.5 . . ?
C00T C014 H01M 109.5 . . ?
H01L C014 H01M 109.5 . . ?
C00T C014 H01N 109.5 . . ?
H01L C014 H01N 109.5 . . ?
H01M C014 H01N 109.5 . . ?
C00O C015 H01O 109.5 . . ?
C00O C015 H01P 109.5 . . ?
H01O C015 H01P 109.5 . . ?
C00O C015 H01Q 109.5 . . ?
H01O C015 H01Q 109.5 . . ?
H01P C015 H01Q 109.5 . . ?
C00N C016 H01R 109.5 . . ?
C00N C016 H01S 109.5 . . ?
H01R C016 H01S 109.5 . . ?
C00N C016 H01T 109.5 . . ?
H01R C016 H01T 109.5 . . ?
H01S C016 H01T 109.5 . . ?
C00F C017 H01U 109.5 . . ?
C00F C017 H01V 109.5 . . ?
H01U C017 H01V 109.5 . . ?
C00F C017 H01W 109.5 . . ?
H01U C017 H01W 109.5 . . ?
H01V C017 H01W 109.5 . . ?
C00Q C018 H01X 109.5 . . ?
C00Q C018 H01Y 109.5 . . ?
H01X C018 H01Y 109.5 . . ?
C00Q C018 H01Z 109.5 . . ?
H01X C018 H01Z 109.5 . . ?
H01Y C018 H01Z 109.5 . . ?
C00Q C019 H010 109.5 . . ?
C00Q C019 H011 109.5 . . ?
H010 C019 H011 109.5 . . ?
C00Q C019 H012 109.5 . . ?
H010 C019 H012 109.5 . . ?
H011 C019 H012 109.5 . . ?
C00M C01B H013 109.5 . . ?
C00M C01B H014 109.5 . . ?
H013 C01B H014 109.5 . . ?
C00M C01B H015 109.5 . . ?
H013 C01B H015 109.5 . . ?
H014 C01B H015 109.5 . . ?
C01F C01C C00Z 121.57(16) . . ?
C01F C01C H016 119.2 . . ?
C00Z C01C H016 119.2 . . ?
C00U C01D C01F 116.55(17) . . ?
C00U C01D H017 121.7 . . ?
C01F C01D H017 121.7 . . ?
C01C C01F C01D 121.47(15) . . ?
C01C C01F H018 119.3 . . ?
C01D C01F H018 119.3 . . ?
C00W C01G H019 109.5 . . ?
C00W C01G H020 109.5 . . ?
H019 C01G H020 109.5 . . ?
C00W C01G H021 109.5 . . ?
H019 C01G H021 109.5 . . ?
H020 C01G H021 109.5 . . ?
C012 C01H H022 109.5 . . ?
C012 C01H H023 109.5 . . ?
H022 C01H H023 109.5 . . ?
C012 C01H H024 109.5 . . ?
H022 C01H H024 109.5 . . ?
H023 C01H H024 109.5 . . ?

_refine_diff_density_max         0.309
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.046



####################################################################### 
# 
# 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_compound_15a
_database_code_depnum_ccdc_archive 'CCDC 2202552'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-08-20 deposited with the CCDC.	2023-01-27 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         'C38 H54 B2 N4 Ni O4'
_chemical_formula_sum            'C38 H54 B2 N4 Ni O4'
_chemical_formula_weight         711.18

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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.33620(10)
_cell_length_b                   17.5427(2)
_cell_length_c                   17.1923(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.9660(10)
_cell_angle_gamma                90
_cell_volume                     3684.69(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    99.9(4)
_cell_measurement_reflns_used    22614
_cell_measurement_theta_min      3.6310
_cell_measurement_theta_max      77.2160

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    1.108
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.49a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      99.9(4)
_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_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39700
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.618
_diffrn_reflns_theta_max         74.488
_diffrn_reflns_theta_full        67.684
_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             7534
_reflns_number_gt                6805
_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_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (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)+(0.0518P)²+1.5530P] 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         7534
_refine_ls_number_parameters     456
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.1003
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_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
Ni1 Ni 0.80109(2) 0.47349(2) 0.77799(2) 0.02095(8) Uani 1 1 d . . . . .
C1 C 0.83347(12) 0.36548(8) 0.81658(9) 0.0259(3) Uani 1 1 d . . . . .
N1 N 0.86092(10) 0.53904(7) 0.62772(7) 0.0247(2) Uani 1 1 d . . . . .
O1 O 0.84581(9) 0.30835(6) 0.67995(6) 0.0290(2) Uani 1 1 d . . . . .
B1 B 0.78437(14) 0.34554(9) 0.73382(10) 0.0257(3) Uani 1 1 d . . . . .
O2 O 0.67442(8) 0.35522(6) 0.69587(6) 0.0255(2) Uani 1 1 d . . . . .
C2 C 0.77470(13) 0.40807(8) 0.86994(8) 0.0266(3) Uani 1 1 d . . . . .
N2 N 1.00102(10) 0.52540(7) 0.71571(7) 0.0253(3) Uani 1 1 d . . . . .
B2 B 0.65811(15) 0.39134(10) 0.88283(10) 0.0291(3) Uani 1 1 d . . . . .
O3 O 0.58047(9) 0.34229(6) 0.84101(6) 0.0308(2) Uani 1 1 d . . . . .
C3 C 0.94528(13) 0.33135(9) 0.84647(10) 0.0329(3) Uani 1 1 d . . . . .
H3A H 0.935791 0.285449 0.875170 0.049 Uiso 1 1 calc R U . . .
H3B H 0.987297 0.367297 0.880328 0.049 Uiso 1 1 calc R U . . .
H3C H 0.983086 0.319830 0.802709 0.049 Uiso 1 1 calc R U . . .
N3 N 0.75174(10) 0.63268(7) 0.81784(7) 0.0239(2) Uani 1 1 d . . . . .
O4 O 0.61457(10) 0.42143(7) 0.94793(7) 0.0364(3) Uani 1 1 d . . . . .
C4 C 0.84244(14) 0.44141(10) 0.94434(9) 0.0342(3) Uani 1 1 d . . . . .
H4A H 0.859677 0.401654 0.982418 0.051 Uiso 1 1 calc R U . . .
H4B H 0.800822 0.480377 0.965937 0.051 Uiso 1 1 calc R U . . .
H4C H 0.908973 0.462941 0.930957 0.051 Uiso 1 1 calc R U . . .
N4 N 0.60259(10) 0.57490(7) 0.77180(7) 0.0244(2) Uani 1 1 d . . . . .
C9 C 0.71254(14) 0.27541(9) 0.47710(10) 0.0333(3) Uani 1 1 d . . . . .
H9 H 0.724483 0.257379 0.428128 0.040 Uiso 1 1 calc R U . . .
C8 C 0.61001(13) 0.30277(9) 0.48710(10) 0.0322(3) Uani 1 1 d . . . . .
H8 H 0.554277 0.302381 0.444714 0.039 Uiso 1 1 calc R U . . .
C7 C 0.58844(12) 0.33096(9) 0.55952(9) 0.0292(3) Uani 1 1 d . . . . .
H7 H 0.519628 0.349230 0.566367 0.035 Uiso 1 1 calc R U . . .
C6 C 0.67383(12) 0.33036(8) 0.62008(9) 0.0251(3) Uani 1 1 d . . . . .
C5 C 0.77694(12) 0.30261(8) 0.61055(9) 0.0270(3) Uani 1 1 d . . . . .
C10 C 0.79818(13) 0.27447(9) 0.53934(10) 0.0320(3) Uani 1 1 d . . . . .
H10 H 0.866866 0.255607 0.533014 0.038 Uiso 1 1 calc R U . . .
C12 C 0.51283(15) 0.38958(10) 0.94627(10) 0.0355(4) Uani 1 1 d . . . . .
C11 C 0.49151(14) 0.34200(9) 0.88173(10) 0.0319(3) Uani 1 1 d . . . . .
C13 C 0.43717(18) 0.40120(12) 0.99653(12) 0.0468(4) Uani 1 1 d . . . . .
H13 H 0.451801 0.432922 1.040069 0.056 Uiso 1 1 calc R U . . .
C14 C 0.33816(17) 0.36361(12) 0.97951(13) 0.0487(5) Uani 1 1 d . . . . .
H14 H 0.284776 0.370756 1.012068 0.058 Uiso 1 1 calc R U . . .
C15 C 0.31657(15) 0.31606(10) 0.91589(12) 0.0424(4) Uani 1 1 d . . . . .
H15 H 0.249216 0.291488 0.906566 0.051 Uiso 1 1 calc R U . . .
C16 C 0.39400(14) 0.30370(10) 0.86455(11) 0.0372(4) Uani 1 1 d . . . . .
H16 H 0.380063 0.271437 0.821393 0.045 Uiso 1 1 calc R U . . .
C17 C 0.89112(11) 0.50985(8) 0.70118(8) 0.0227(3) Uani 1 1 d . . . . .
C18 C 0.94942(13) 0.57258(9) 0.59756(9) 0.0300(3) Uani 1 1 d . . . . .
C19 C 1.03739(13) 0.56426(9) 0.65335(9) 0.0300(3) Uani 1 1 d . . . . .
C20 C 0.74626(12) 0.53688(9) 0.59079(9) 0.0280(3) Uani 1 1 d . . . . .
H20 H 0.705927 0.507383 0.625788 0.034 Uiso 1 1 calc R U . . .
C21 C 0.69687(15) 0.61682(10) 0.58557(11) 0.0386(4) Uani 1 1 d . . . . .
H21A H 0.620720 0.613815 0.564573 0.058 Uiso 1 1 calc R U . . .
H21B H 0.734461 0.647810 0.551834 0.058 Uiso 1 1 calc R U . . .
H21C H 0.704370 0.639112 0.637038 0.058 Uiso 1 1 calc R U . . .
C22 C 0.73215(16) 0.49565(11) 0.51227(10) 0.0391(4) Uani 1 1 d . . . . .
H22A H 0.655968 0.485054 0.496301 0.059 Uiso 1 1 calc R U . . .
H22B H 0.772406 0.448672 0.517370 0.059 Uiso 1 1 calc R U . . .
H22C H 0.759151 0.527200 0.473564 0.059 Uiso 1 1 calc R U . . .
C23 C 0.94506(16) 0.60819(13) 0.51795(11) 0.0478(5) Uani 1 1 d . . . . .
H23A H 1.013777 0.632409 0.513715 0.072 Uiso 1 1 calc R U . . .
H23B H 0.887561 0.645462 0.510788 0.072 Uiso 1 1 calc R U . . .
H23C H 0.931037 0.569500 0.478337 0.072 Uiso 1 1 calc R U . . .
C24 C 1.15025(14) 0.59602(11) 0.65399(11) 0.0403(4) Uani 1 1 d . . . . .
H24A H 1.157522 0.615974 0.602982 0.060 Uiso 1 1 calc R U . . .
H24B H 1.203200 0.556335 0.667171 0.060 Uiso 1 1 calc R U . . .
H24C H 1.162336 0.636089 0.692239 0.060 Uiso 1 1 calc R U . . .
C25 C 1.07106(12) 0.48961(10) 0.78230(9) 0.0326(3) Uani 1 1 d . . . . .
H25 H 1.021749 0.465465 0.815003 0.039 Uiso 1 1 calc R U . . .
C26 C 1.13774(14) 0.42565(11) 0.75190(12) 0.0411(4) Uani 1 1 d . . . . .
H26A H 1.175500 0.397779 0.795521 0.062 Uiso 1 1 calc R U . . .
H26B H 1.190029 0.447037 0.721588 0.062 Uiso 1 1 calc R U . . .
H26C H 1.089654 0.391902 0.719477 0.062 Uiso 1 1 calc R U . . .
C28 C 1.14108(14) 0.54572(13) 0.83480(11) 0.0433(4) Uani 1 1 d . . . . .
H28A H 1.177244 0.519496 0.880126 0.065 Uiso 1 1 calc R U . . .
H28B H 1.095393 0.585233 0.851199 0.065 Uiso 1 1 calc R U . . .
H28C H 1.194790 0.567852 0.806210 0.065 Uiso 1 1 calc R U . . .
C29 C 0.71316(11) 0.56372(8) 0.78983(8) 0.0220(3) Uani 1 1 d . . . . .
C30 C 0.66739(13) 0.68609(9) 0.81669(9) 0.0288(3) Uani 1 1 d . . . . .
C31 C 0.57364(13) 0.64982(9) 0.78771(9) 0.0293(3) Uani 1 1 d . . . . .
C32 C 0.87071(12) 0.64600(9) 0.83732(9) 0.0283(3) Uani 1 1 d . . . . .
H32 H 0.905982 0.596480 0.832593 0.034 Uiso 1 1 calc R U . . .
C33 C 0.91229(15) 0.69798(10) 0.77710(11) 0.0385(4) Uani 1 1 d . . . . .
H33A H 0.990488 0.702165 0.788317 0.058 Uiso 1 1 calc R U . . .
H33B H 0.880014 0.747575 0.779475 0.058 Uiso 1 1 calc R U . . .
H33C H 0.892611 0.677013 0.725496 0.058 Uiso 1 1 calc R U . . .
C34 C 0.90480(14) 0.67219(12) 0.92140(11) 0.0411(4) Uani 1 1 d . . . . .
H34A H 0.983194 0.674815 0.931971 0.062 Uiso 1 1 calc R U . . .
H34B H 0.878332 0.636643 0.956824 0.062 Uiso 1 1 calc R U . . .
H34C H 0.874426 0.721674 0.928527 0.062 Uiso 1 1 calc R U . . .
C35 C 0.68039(15) 0.76588(9) 0.84796(11) 0.0387(4) Uani 1 1 d . . . . .
H35A H 0.615131 0.794478 0.830696 0.058 Uiso 1 1 calc R U . . .
H35B H 0.741652 0.789676 0.828884 0.058 Uiso 1 1 calc R U . . .
H35C H 0.692708 0.764564 0.904319 0.058 Uiso 1 1 calc R U . . .
C36 C 0.45944(14) 0.68141(10) 0.77606(12) 0.0401(4) Uani 1 1 d . . . . .
H36A H 0.462444 0.736084 0.775487 0.060 Uiso 1 1 calc R U . . .
H36B H 0.421592 0.664863 0.818230 0.060 Uiso 1 1 calc R U . . .
H36C H 0.421256 0.663473 0.727023 0.060 Uiso 1 1 calc R U . . .
C37 C 0.52720(12) 0.51203(9) 0.74361(9) 0.0286(3) Uani 1 1 d . . . . .
H37 H 0.569792 0.464711 0.749239 0.034 Uiso 1 1 calc R U . . .
C38 C 0.43521(13) 0.50381(10) 0.79390(11) 0.0361(4) Uani 1 1 d . . . . .
H38A H 0.400116 0.455279 0.783788 0.054 Uiso 1 1 calc R U . . .
H38B H 0.382640 0.543805 0.781137 0.054 Uiso 1 1 calc R U . . .
H38C H 0.464999 0.507172 0.848421 0.054 Uiso 1 1 calc R U . . .
C39 C 0.47884(13) 0.51881(10) 0.65753(10) 0.0359(4) Uani 1 1 d . . . . .
H39A H 0.429495 0.477161 0.643561 0.054 Uiso 1 1 calc R U . . .
H39B H 0.536683 0.517437 0.625516 0.054 Uiso 1 1 calc R U . . .
H39C H 0.439836 0.566118 0.649214 0.054 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
Ni1 C29 1.9454(14) . ?
Ni1 C17 1.9470(14) . ?
Ni1 C2 2.0161(14) . ?
Ni1 C1 2.0288(14) . ?
Ni1 B1 2.3694(16) . ?
C1 C2 1.453(2) . ?
C1 B1 1.508(2) . ?
C1 C3 1.526(2) . ?
N1 C17 1.3658(18) . ?
N1 C18 1.4015(19) . ?
N1 C20 1.4685(19) . ?
O1 C5 1.3691(18) . ?
O1 B1 1.433(2) . ?
B1 O2 1.4314(19) . ?
O2 C6 1.3731(17) . ?
C2 B2 1.514(2) . ?
C2 C4 1.543(2) . ?
N2 C17 1.3715(18) . ?
N2 C19 1.396(2) . ?
N2 C25 1.4755(19) . ?
B2 O3 1.408(2) . ?
B2 O4 1.409(2) . ?
O3 C11 1.3812(19) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
N3 C29 1.3632(18) . ?
N3 C30 1.3984(19) . ?
N3 C32 1.4779(18) . ?
O4 C12 1.371(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
N4 C29 1.3704(18) . ?
N4 C31 1.3988(19) . ?
N4 C37 1.4804(19) . ?
C9 C8 1.386(2) . ?
C9 C10 1.396(2) . ?
C9 H9 0.9300 . ?
C8 C7 1.399(2) . ?
C8 H8 0.9300 . ?
C7 C6 1.375(2) . ?
C7 H7 0.9300 . ?
C6 C5 1.393(2) . ?
C5 C10 1.378(2) . ?
C10 H10 0.9300 . ?
C12 C13 1.372(2) . ?
C12 C11 1.384(2) . ?
C11 C16 1.374(2) . ?
C13 C14 1.383(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.372(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.404(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C18 C19 1.353(2) . ?
C18 C23 1.499(2) . ?
C19 C24 1.498(2) . ?
C20 C22 1.520(2) . ?
C20 C21 1.527(2) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C28 1.521(2) . ?
C25 C26 1.526(2) . ?
C25 H25 0.9800 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 C31 1.353(2) . ?
C30 C35 1.500(2) . ?
C31 C36 1.501(2) . ?
C32 C34 1.520(2) . ?
C32 C33 1.521(2) . ?
C32 H32 0.9800 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C39 1.522(2) . ?
C37 C38 1.526(2) . ?
C37 H37 0.9800 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?

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
C29 Ni1 C17 100.55(6) . . ?
C29 Ni1 C2 103.18(6) . . ?
C17 Ni1 C2 152.57(6) . . ?
C29 Ni1 C1 144.39(6) . . ?
C17 Ni1 C1 115.01(6) . . ?
C2 Ni1 C1 42.09(6) . . ?
C29 Ni1 B1 141.20(6) . . ?
C17 Ni1 B1 97.21(6) . . ?
C2 Ni1 B1 72.29(6) . . ?
C1 Ni1 B1 39.15(6) . . ?
C2 C1 B1 123.01(13) . . ?
C2 C1 C3 119.74(13) . . ?
B1 C1 C3 116.92(13) . . ?
C2 C1 Ni1 68.49(8) . . ?
B1 C1 Ni1 82.71(9) . . ?
C3 C1 Ni1 127.18(11) . . ?
C17 N1 C18 111.90(12) . . ?
C17 N1 C20 120.87(12) . . ?
C18 N1 C20 127.15(12) . . ?
C5 O1 B1 106.07(11) . . ?
O2 B1 O1 108.18(12) . . ?
O2 B1 C1 129.33(14) . . ?
O1 B1 C1 122.43(14) . . ?
O2 B1 Ni1 93.93(9) . . ?
O1 B1 Ni1 127.46(11) . . ?
C1 B1 Ni1 58.14(8) . . ?
C6 O2 B1 105.96(11) . . ?
C1 C2 B2 124.06(14) . . ?
C1 C2 C4 117.27(13) . . ?
B2 C2 C4 111.63(13) . . ?
C1 C2 Ni1 69.42(8) . . ?
B2 C2 Ni1 119.02(11) . . ?
C4 C2 Ni1 107.85(10) . . ?
C17 N2 C19 111.84(12) . . ?
C17 N2 C25 120.96(12) . . ?
C19 N2 C25 125.99(12) . . ?
O3 B2 O4 109.10(14) . . ?
O3 B2 C2 129.52(14) . . ?
O4 B2 C2 121.19(15) . . ?
C11 O3 B2 105.98(12) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C29 N3 C30 111.53(12) . . ?
C29 N3 C32 120.50(12) . . ?
C30 N3 C32 127.65(12) . . ?
C12 O4 B2 106.23(13) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C29 N4 C31 111.31(12) . . ?
C29 N4 C37 121.87(12) . . ?
C31 N4 C37 126.74(12) . . ?
C8 C9 C10 121.06(15) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C8 C7 121.49(15) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C6 C7 C8 116.81(14) . . ?
C6 C7 H7 121.6 . . ?
C8 C7 H7 121.6 . . ?
O2 C6 C7 128.24(13) . . ?
O2 C6 C5 109.75(13) . . ?
C7 C6 C5 122.01(14) . . ?
O1 C5 C10 128.97(14) . . ?
O1 C5 C6 109.78(13) . . ?
C10 C5 C6 121.25(14) . . ?
C5 C10 C9 117.38(15) . . ?
C5 C10 H10 121.3 . . ?
C9 C10 H10 121.3 . . ?
O4 C12 C13 128.83(17) . . ?
O4 C12 C11 109.53(14) . . ?
C13 C12 C11 121.61(17) . . ?
C16 C11 O3 128.78(16) . . ?
C16 C11 C12 122.06(16) . . ?
O3 C11 C12 109.16(14) . . ?
C12 C13 C14 116.97(18) . . ?
C12 C13 H13 121.5 . . ?
C14 C13 H13 121.5 . . ?
C15 C14 C13 121.79(17) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 121.41(18) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C11 C16 C15 116.16(17) . . ?
C11 C16 H16 121.9 . . ?
C15 C16 H16 121.9 . . ?
N1 C17 N2 103.30(12) . . ?
N1 C17 Ni1 129.93(10) . . ?
N2 C17 Ni1 125.73(10) . . ?
C19 C18 N1 106.36(13) . . ?
C19 C18 C23 128.04(15) . . ?
N1 C18 C23 125.57(15) . . ?
C18 C19 N2 106.60(13) . . ?
C18 C19 C24 128.19(15) . . ?
N2 C19 C24 124.97(15) . . ?
N1 C20 C22 112.41(13) . . ?
N1 C20 C21 110.75(13) . . ?
C22 C20 C21 112.91(14) . . ?
N1 C20 H20 106.8 . . ?
C22 C20 H20 106.8 . . ?
C21 C20 H20 106.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C28 114.10(15) . . ?
N2 C25 C26 109.44(13) . . ?
C28 C25 C26 112.98(14) . . ?
N2 C25 H25 106.6 . . ?
C28 C25 H25 106.6 . . ?
C26 C25 H25 106.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 N4 103.93(12) . . ?
N3 C29 Ni1 125.91(10) . . ?
N4 C29 Ni1 130.15(10) . . ?
C31 C30 N3 106.64(13) . . ?
C31 C30 C35 127.90(15) . . ?
N3 C30 C35 125.30(14) . . ?
C30 C31 N4 106.59(13) . . ?
C30 C31 C36 127.87(15) . . ?
N4 C31 C36 125.52(14) . . ?
N3 C32 C34 113.50(13) . . ?
N3 C32 C33 111.01(13) . . ?
C34 C32 C33 113.03(14) . . ?
N3 C32 H32 106.2 . . ?
C34 C32 H32 106.2 . . ?
C33 C32 H32 106.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 C39 113.83(13) . . ?
N4 C37 C38 111.58(13) . . ?
C39 C37 C38 109.66(13) . . ?
N4 C37 H37 107.1 . . ?
C39 C37 H37 107.1 . . ?
C38 C37 H37 107.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

_refine_diff_density_max         0.301
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.046



####################################################################### 
# 
# 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_compound_3
_database_code_depnum_ccdc_archive 'CCDC 2202545'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-08-20 deposited with the CCDC.	2023-01-27 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         'C26 H18 B2 O4'
_chemical_formula_sum            'C26 H18 B2 O4'
_chemical_formula_weight         416.02

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'
O O 0.0492 0.0322 '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                   9.80080(10)
_cell_length_b                   11.16390(10)
_cell_length_c                   20.6104(3)
_cell_angle_alpha                81.5130(10)
_cell_angle_beta                 82.3600(10)
_cell_angle_gamma                66.2130(10)
_cell_volume                     2034.20(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    23904
_cell_measurement_theta_min      4.3510
_cell_measurement_theta_max      77.2800

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.108
_exptl_absorpt_coefficient_mu    0.717
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.49a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_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_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42444
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.175
_diffrn_reflns_theta_max         74.502
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8287
_reflns_number_gt                7579
_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_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (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)+(0.0745P)²+2.3544P] 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         8287
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0973
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   0.647
_refine_ls_restrained_S_all      0.647
_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
O001 O 0.92961(9) 0.66902(8) 0.56897(4) 0.02039(17) Uani 1 1 d . . . . .
B1 B 0.80563(15) 0.74465(13) 0.53459(7) 0.0201(3) Uani 1 1 d . . . . .
O002 O 0.71059(9) 0.57285(8) 0.09183(4) 0.02102(17) Uani 1 1 d . . . . .
B2 B 0.75004(15) 0.54126(13) 0.46532(7) 0.0200(3) Uani 1 1 d . . . . .
O003 O 0.75043(9) 0.50780(8) 0.53309(4) 0.02133(18) Uani 1 1 d . . . . .
B3 B 0.69822(15) 0.47205(13) 0.06398(7) 0.0211(3) Uani 1 1 d . . . . .
O004 O 0.70669(9) 0.46061(8) 0.43485(4) 0.02160(18) Uani 1 1 d . . . . .
B4 B 0.70004(16) 0.24883(13) -0.00373(7) 0.0222(3) Uani 1 1 d . . . . .
O005 O 0.83523(10) 0.14766(9) -0.01902(4) 0.02427(18) Uani 1 1 d . . . . .
O006 O 0.69421(9) 0.83333(8) 0.57308(4) 0.02278(18) Uani 1 1 d . . . . .
O007 O 0.62026(10) 0.30717(8) -0.05853(4) 0.02329(18) Uani 1 1 d . . . . .
O008 O 0.75483(10) 0.46784(8) -0.00131(4) 0.02306(18) Uani 1 1 d . . . . .
C009 C 0.71224(13) 0.65135(11) 0.31487(6) 0.0202(2) Uani 1 1 d . . . . .
H009 H 0.620621 0.652097 0.334192 0.024 Uiso 1 1 calc R U . . .
C00A C 0.89478(13) 0.71372(11) 0.63084(6) 0.0187(2) Uani 1 1 d . . . . .
C00B C 0.81562(13) 0.65689(11) 0.35388(6) 0.0192(2) Uani 1 1 d . . . . .
C00C C 0.74552(14) 0.64474(11) 0.24742(6) 0.0229(2) Uani 1 1 d . . . . .
H00C H 0.675740 0.641855 0.221856 0.028 Uiso 1 1 calc R U . . .
C00D C 0.75310(13) 0.81330(11) 0.63316(6) 0.0201(2) Uani 1 1 d . . . . .
C00E C 0.77476(13) 0.63465(12) 0.04124(6) 0.0204(2) Uani 1 1 d . . . . .
C00F C 0.70921(13) 0.40059(11) 0.54432(6) 0.0200(2) Uani 1 1 d . . . . .
C00G C 0.68215(13) 0.37302(11) 0.48515(6) 0.0211(2) Uani 1 1 d . . . . .
C00H C 0.98121(13) 0.67210(12) 0.68347(6) 0.0214(2) Uani 1 1 d . . . . .
H00H H 1.076009 0.604816 0.681646 0.026 Uiso 1 1 calc R U . . .
C00I C 0.63450(13) 0.37154(12) 0.10111(6) 0.0209(2) Uani 1 1 d . . . . .
C00J C 0.80331(13) 0.74789(11) 0.45861(6) 0.0196(2) Uani 1 1 d . . . . .
C00K C 0.81997(13) 0.86790(11) 0.42185(6) 0.0206(2) Uani 1 1 d . . . . .
C00L C 0.59686(13) 0.16087(11) 0.10255(6) 0.0211(2) Uani 1 1 d . . . . .
C00M C 0.56907(13) 0.38772(11) 0.17035(6) 0.0202(2) Uani 1 1 d . . . . .
C00N C 0.78897(13) 0.65579(11) 0.42712(6) 0.0198(2) Uani 1 1 d . . . . .
C00O C 0.83949(14) 0.14315(12) -0.08610(6) 0.0232(2) Uani 1 1 d . . . . .
C00P C 0.80307(13) 0.57053(12) -0.01466(6) 0.0214(2) Uani 1 1 d . . . . .
C00Q C 0.65004(14) 0.39662(12) 0.21894(6) 0.0225(2) Uani 1 1 d . . . . .
H00Q H 0.745171 0.396530 0.207680 0.027 Uiso 1 1 calc R U . . .
C00R C 0.69004(14) 0.87798(12) 0.68859(6) 0.0234(2) Uani 1 1 d . . . . .
H00R H 0.594877 0.944769 0.690023 0.028 Uiso 1 1 calc R U . . .
C00S C 0.88232(15) 0.64244(12) 0.21810(6) 0.0249(3) Uani 1 1 d . . . . .
H00S H 0.904769 0.636886 0.173082 0.030 Uiso 1 1 calc R U . . .
C00T C 0.69778(14) 0.32608(12) 0.60283(6) 0.0233(2) Uani 1 1 d . . . . .
H00T H 0.715775 0.344892 0.642570 0.028 Uiso 1 1 calc R U . . .
C00U C 0.50527(14) 0.11946(12) 0.07291(6) 0.0248(3) Uani 1 1 d . . . . .
H00U H 0.466878 0.163337 0.033237 0.030 Uiso 1 1 calc R U . . .
C00V C 0.91830(14) 0.73681(12) 0.73988(6) 0.0237(2) Uani 1 1 d . . . . .
H00V H 0.972604 0.711650 0.776796 0.028 Uiso 1 1 calc R U . . .
C00W C 0.42388(14) 0.39363(12) 0.18815(6) 0.0232(2) Uani 1 1 d . . . . .
H00W H 0.366956 0.390936 0.156135 0.028 Uiso 1 1 calc R U . . .
C00X C 0.95271(14) 0.65516(12) 0.32333(6) 0.0223(2) Uani 1 1 d . . . . .
H00X H 1.022853 0.658563 0.348502 0.027 Uiso 1 1 calc R U . . .
C00Y C 0.71579(15) 0.94849(12) 0.37751(6) 0.0241(2) Uani 1 1 d . . . . .
H00Y H 0.635709 0.927731 0.371613 0.029 Uiso 1 1 calc R U . . .
C00Z C 0.98538(14) 0.64844(12) 0.25613(6) 0.0252(3) Uani 1 1 d . . . . .
H00Z H 1.076684 0.647961 0.236512 0.030 Uiso 1 1 calc R U . . .
C010 C 0.63896(13) 0.27136(12) 0.06959(6) 0.0211(2) Uani 1 1 d . . . . .
C011 C 0.86969(14) 0.60928(13) -0.07252(6) 0.0250(3) Uani 1 1 d . . . . .
H011 H 0.889472 0.565535 -0.109908 0.030 Uiso 1 1 calc R U . . .
C012 C 0.65668(13) 0.09089(12) 0.16127(6) 0.0222(2) Uani 1 1 d . . . . .
H012 H 0.717814 0.117077 0.181630 0.027 Uiso 1 1 calc R U . . .
C013 C 0.80893(14) 0.74282(12) 0.04251(6) 0.0228(2) Uani 1 1 d . . . . .
H013 H 0.788545 0.786186 0.080063 0.027 Uiso 1 1 calc R U . . .
C014 C 0.77674(14) 0.83781(12) 0.74241(6) 0.0249(3) Uani 1 1 d . . . . .
H014 H 0.739138 0.879349 0.780648 0.030 Uiso 1 1 calc R U . . .
C015 C 0.93666(14) 0.90328(12) 0.43186(7) 0.0256(3) Uani 1 1 d . . . . .
H015 H 1.003546 0.853724 0.463105 0.031 Uiso 1 1 calc R U . . .
C016 C 0.65763(14) 0.22068(12) 0.59904(6) 0.0256(3) Uani 1 1 d . . . . .
H016 H 0.650110 0.167030 0.637235 0.031 Uiso 1 1 calc R U . . .
C017 C 0.59036(15) 0.40562(12) 0.28392(6) 0.0256(3) Uani 1 1 d . . . . .
H017 H 0.646132 0.410175 0.315927 0.031 Uiso 1 1 calc R U . . .
C018 C 0.44766(15) 0.40784(12) 0.30113(6) 0.0269(3) Uani 1 1 d . . . . .
H018 H 0.408322 0.412235 0.344753 0.032 Uiso 1 1 calc R U . . .
C019 C 0.36377(14) 0.40345(12) 0.25286(7) 0.0258(3) Uani 1 1 d . . . . .
H019 H 0.267148 0.407114 0.264010 0.031 Uiso 1 1 calc R U . . .
C01A C 0.71018(14) 0.23940(12) -0.11018(6) 0.0218(2) Uani 1 1 d . . . . .
C01B C 0.87571(14) 0.78320(13) -0.01573(6) 0.0256(3) Uani 1 1 d . . . . .
H01B H 0.900797 0.855553 -0.017177 0.031 Uiso 1 1 calc R U . . .
C01C C 0.62572(14) -0.01718(12) 0.18945(6) 0.0243(2) Uani 1 1 d . . . . .
H01C H 0.667849 -0.064202 0.227946 0.029 Uiso 1 1 calc R U . . .
C01D C 0.62866(14) 0.19388(12) 0.53981(7) 0.0271(3) Uani 1 1 d . . . . .
H01D H 0.601252 0.123399 0.539328 0.032 Uiso 1 1 calc R U . . .
C01E C 0.68248(15) 0.25491(13) -0.17530(6) 0.0257(3) Uani 1 1 d . . . . .
H01E H 0.596300 0.320261 -0.191629 0.031 Uiso 1 1 calc R U . . .
C01F C 0.94876(15) 0.05684(13) -0.12530(7) 0.0286(3) Uani 1 1 d . . . . .
H01F H 1.035781 -0.006787 -0.108783 0.034 Uiso 1 1 calc R U . . .
C01G C 0.47102(14) 0.01347(12) 0.10210(7) 0.0274(3) Uani 1 1 d . . . . .
H01G H 0.407389 -0.011489 0.082740 0.033 Uiso 1 1 calc R U . . .
C01H C 0.53188(14) -0.05505(12) 0.16015(7) 0.0269(3) Uani 1 1 d . . . . .
H01H H 0.509758 -0.126506 0.179483 0.032 Uiso 1 1 calc R U . . .
C01I C 0.73028(16) 1.05888(12) 0.34222(6) 0.0283(3) Uani 1 1 d . . . . .
H01I H 0.659620 1.112310 0.313194 0.034 Uiso 1 1 calc R U . . .
C01J C 0.63987(15) 0.27083(12) 0.48078(6) 0.0262(3) Uani 1 1 d . . . . .
H01J H 0.619963 0.254000 0.440955 0.031 Uiso 1 1 calc R U . . .
C01K C 0.90575(14) 0.71808(13) -0.07170(6) 0.0269(3) Uani 1 1 d . . . . .
H01K H 0.950993 0.747620 -0.109578 0.032 Uiso 1 1 calc R U . . .
C01L C 0.92132(16) 0.07041(14) -0.19125(7) 0.0313(3) Uani 1 1 d . . . . .
H01L H 0.991399 0.013838 -0.219619 0.038 Uiso 1 1 calc R U . . .
C01M C 0.85015(16) 1.08965(13) 0.35020(7) 0.0308(3) Uani 1 1 d . . . . .
H01M H 0.861841 1.162065 0.325419 0.037 Uiso 1 1 calc R U . . .
C01N C 0.79153(16) 0.16664(14) -0.21539(6) 0.0297(3) Uani 1 1 d . . . . .
H01N H 0.776746 0.172516 -0.259590 0.036 Uiso 1 1 calc R U . . .
C01O C 0.95276(15) 1.01252(13) 0.39513(8) 0.0318(3) Uani 1 1 d . . . . .
H01O H 1.032586 1.033885 0.400718 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
O001 B1 1.3843(16) . ?
O001 C00A 1.3879(13) . ?
B1 O006 1.3896(16) . ?
B1 C00J 1.5641(17) . ?
O002 C00E 1.3864(14) . ?
O002 B3 1.3892(16) . ?
B2 O004 1.3899(15) . ?
B2 O003 1.3916(15) . ?
B2 C00N 1.5547(17) . ?
O003 C00F 1.3902(14) . ?
B3 O008 1.3856(16) . ?
B3 C00I 1.5555(18) . ?
O004 C00G 1.3831(14) . ?
B4 O005 1.3847(16) . ?
B4 O007 1.3849(16) . ?
B4 C010 1.5668(18) . ?
O005 C00O 1.3853(14) . ?
O006 C00D 1.3859(14) . ?
O007 C01A 1.3903(15) . ?
O008 C00P 1.3868(14) . ?
C009 C00C 1.3910(17) . ?
C009 C00B 1.3995(16) . ?
C009 H009 0.9300 . ?
C00A C00H 1.3741(17) . ?
C00A C00D 1.3853(17) . ?
C00B C00X 1.3998(17) . ?
C00B C00N 1.4964(16) . ?
C00C C00S 1.3874(18) . ?
C00C H00C 0.9300 . ?
C00D C00R 1.3799(17) . ?
C00E C013 1.3818(17) . ?
C00E C00P 1.3838(17) . ?
C00F C00T 1.3792(17) . ?
C00F C00G 1.3837(17) . ?
C00G C01J 1.3794(17) . ?
C00H C00V 1.3971(17) . ?
C00H H00H 0.9300 . ?
C00I C010 1.3573(17) . ?
C00I C00M 1.4899(16) . ?
C00J C00N 1.3550(16) . ?
C00J C00K 1.4965(16) . ?
C00K C00Y 1.3970(17) . ?
C00K C015 1.3992(17) . ?
C00L C00U 1.3989(17) . ?
C00L C012 1.3996(17) . ?
C00L C010 1.4973(16) . ?
C00M C00Q 1.3952(17) . ?
C00M C00W 1.3987(17) . ?
C00O C01F 1.3768(18) . ?
C00O C01A 1.3850(18) . ?
C00P C011 1.3798(17) . ?
C00Q C017 1.3892(18) . ?
C00Q H00Q 0.9300 . ?
C00R C014 1.3964(18) . ?
C00R H00R 0.9300 . ?
C00S C00Z 1.3855(19) . ?
C00S H00S 0.9300 . ?
C00T C016 1.3980(18) . ?
C00T H00T 0.9300 . ?
C00U C01G 1.3898(18) . ?
C00U H00U 0.9300 . ?
C00V C014 1.3911(18) . ?
C00V H00V 0.9300 . ?
C00W C019 1.3856(18) . ?
C00W H00W 0.9300 . ?
C00X C00Z 1.3856(18) . ?
C00X H00X 0.9300 . ?
C00Y C01I 1.3846(17) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C011 C01K 1.3980(18) . ?
C011 H011 0.9300 . ?
C012 C01C 1.3880(17) . ?
C012 H012 0.9300 . ?
C013 C01B 1.3934(17) . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C015 C01O 1.3915(18) . ?
C015 H015 0.9300 . ?
C016 C01D 1.3888(19) . ?
C016 H016 0.9300 . ?
C017 C018 1.3875(19) . ?
C017 H017 0.9300 . ?
C018 C019 1.3902(19) . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C01A C01E 1.3767(17) . ?
C01B C01K 1.3893(19) . ?
C01B H01B 0.9300 . ?
C01C C01H 1.3876(18) . ?
C01C H01C 0.9300 . ?
C01D C01J 1.4008(18) . ?
C01D H01D 0.9300 . ?
C01E C01N 1.3972(19) . ?
C01E H01E 0.9300 . ?
C01F C01L 1.3951(19) . ?
C01F H01F 0.9300 . ?
C01G C01H 1.3872(19) . ?
C01G H01G 0.9300 . ?
C01H H01H 0.9300 . ?
C01I C01M 1.385(2) . ?
C01I H01I 0.9300 . ?
C01J H01J 0.9300 . ?
C01K H01K 0.9300 . ?
C01L C01N 1.389(2) . ?
C01L H01L 0.9300 . ?
C01M C01O 1.387(2) . ?
C01M H01M 0.9300 . ?
C01N H01N 0.9300 . ?
C01O H01O 0.9300 . ?

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 O001 C00A 104.94(9) . . ?
O001 B1 O006 111.77(10) . . ?
O001 B1 C00J 123.62(11) . . ?
O006 B1 C00J 123.71(11) . . ?
C00E O002 B3 104.73(9) . . ?
O004 B2 O003 111.53(10) . . ?
O004 B2 C00N 123.03(11) . . ?
O003 B2 C00N 125.42(11) . . ?
C00F O003 B2 104.78(9) . . ?
O008 B3 O002 111.82(11) . . ?
O008 B3 C00I 123.10(11) . . ?
O002 B3 C00I 125.04(11) . . ?
C00G O004 B2 105.10(9) . . ?
O005 B4 O007 112.04(11) . . ?
O005 B4 C010 121.04(11) . . ?
O007 B4 C010 125.99(11) . . ?
B4 O005 C00O 104.79(10) . . ?
C00D O006 B1 104.91(9) . . ?
B4 O007 C01A 104.83(10) . . ?
B3 O008 C00P 104.95(9) . . ?
C00C C009 C00B 120.49(11) . . ?
C00C C009 H009 119.8 . . ?
C00B C009 H009 119.8 . . ?
C00H C00A C00D 122.44(11) . . ?
C00H C00A O001 128.35(11) . . ?
C00D C00A O001 109.20(10) . . ?
C009 C00B C00X 118.35(11) . . ?
C009 C00B C00N 122.47(10) . . ?
C00X C00B C00N 119.06(10) . . ?
C00S C00C C009 120.30(11) . . ?
C00S C00C H00C 119.8 . . ?
C009 C00C H00C 119.8 . . ?
C00R C00D C00A 121.95(11) . . ?
C00R C00D O006 128.88(11) . . ?
C00A C00D O006 109.16(10) . . ?
C013 C00E C00P 122.29(11) . . ?
C013 C00E O002 128.35(11) . . ?
C00P C00E O002 109.35(10) . . ?
C00T C00F C00G 122.01(11) . . ?
C00T C00F O003 128.74(11) . . ?
C00G C00F O003 109.24(10) . . ?
C01J C00G O004 128.21(11) . . ?
C01J C00G C00F 122.45(11) . . ?
O004 C00G C00F 109.33(10) . . ?
C00A C00H C00V 116.06(11) . . ?
C00A C00H H00H 122.0 . . ?
C00V C00H H00H 122.0 . . ?
C010 C00I C00M 121.42(11) . . ?
C010 C00I B3 119.26(11) . . ?
C00M C00I B3 119.32(10) . . ?
C00N C00J C00K 121.71(11) . . ?
C00N C00J B1 126.31(11) . . ?
C00K C00J B1 111.97(10) . . ?
C00Y C00K C015 118.79(11) . . ?
C00Y C00K C00J 119.84(11) . . ?
C015 C00K C00J 121.35(11) . . ?
C00U C00L C012 118.53(11) . . ?
C00U C00L C010 120.60(11) . . ?
C012 C00L C010 120.72(11) . . ?
C00Q C00M C00W 118.36(11) . . ?
C00Q C00M C00I 121.40(11) . . ?
C00W C00M C00I 120.24(11) . . ?
C00J C00N C00B 121.35(10) . . ?
C00J C00N B2 121.78(11) . . ?
C00B C00N B2 116.84(10) . . ?
C01F C00O C01A 122.59(12) . . ?
C01F C00O O005 127.97(12) . . ?
C01A C00O O005 109.41(10) . . ?
C011 C00P C00E 122.07(11) . . ?
C011 C00P O008 128.80(11) . . ?
C00E C00P O008 109.13(10) . . ?
C017 C00Q C00M 120.84(11) . . ?
C017 C00Q H00Q 119.6 . . ?
C00M C00Q H00Q 119.6 . . ?
C00D C00R C014 116.44(11) . . ?
C00D C00R H00R 121.8 . . ?
C014 C00R H00R 121.8 . . ?
C00Z C00S C00C 119.77(11) . . ?
C00Z C00S H00S 120.1 . . ?
C00C C00S H00S 120.1 . . ?
C00F C00T C016 116.22(12) . . ?
C00F C00T H00T 121.9 . . ?
C016 C00T H00T 121.9 . . ?
C01G C00U C00L 120.71(12) . . ?
C01G C00U H00U 119.6 . . ?
C00L C00U H00U 119.6 . . ?
C014 C00V C00H 121.87(11) . . ?
C014 C00V H00V 119.1 . . ?
C00H C00V H00V 119.1 . . ?
C019 C00W C00M 120.86(12) . . ?
C019 C00W H00W 119.6 . . ?
C00M C00W H00W 119.6 . . ?
C00Z C00X C00B 120.94(11) . . ?
C00Z C00X H00X 119.5 . . ?
C00B C00X H00X 119.5 . . ?
C01I C00Y C00K 120.83(12) . . ?
C01I C00Y H00Y 119.6 . . ?
C00K C00Y H00Y 119.6 . . ?
C00S C00Z C00X 120.15(11) . . ?
C00S C00Z H00Z 119.9 . . ?
C00X C00Z H00Z 119.9 . . ?
C00I C010 C00L 123.78(11) . . ?
C00I C010 B4 125.26(11) . . ?
C00L C010 B4 110.79(10) . . ?
C00P C011 C01K 116.15(11) . . ?
C00P C011 H011 121.9 . . ?
C01K C011 H011 121.9 . . ?
C01C C012 C00L 120.70(11) . . ?
C01C C012 H012 119.6 . . ?
C00L C012 H012 119.6 . . ?
C00E C013 C01B 116.15(11) . . ?
C00E C013 H013 121.9 . . ?
C01B C013 H013 121.9 . . ?
C00V C014 C00R 121.23(11) . . ?
C00V C014 H014 119.4 . . ?
C00R C014 H014 119.4 . . ?
C01O C015 C00K 120.08(12) . . ?
C01O C015 H015 120.0 . . ?
C00K C015 H015 120.0 . . ?
C01D C016 C00T 121.82(12) . . ?
C01D C016 H016 119.1 . . ?
C00T C016 H016 119.1 . . ?
C018 C017 C00Q 120.10(12) . . ?
C018 C017 H017 119.9 . . ?
C00Q C017 H017 119.9 . . ?
C017 C018 C019 119.68(12) . . ?
C017 C018 H018 120.2 . . ?
C019 C018 H018 120.2 . . ?
C00W C019 C018 120.10(12) . . ?
C00W C019 H019 119.9 . . ?
C018 C019 H019 119.9 . . ?
C01E C01A C00O 121.94(12) . . ?
C01E C01A O007 129.08(12) . . ?
C00O C01A O007 108.94(10) . . ?
C01K C01B C013 121.65(12) . . ?
C01K C01B H01B 119.2 . . ?
C013 C01B H01B 119.2 . . ?
C01H C01C C012 119.98(12) . . ?
C01H C01C H01C 120.0 . . ?
C012 C01C H01C 120.0 . . ?
C016 C01D C01J 121.35(11) . . ?
C016 C01D H01D 119.3 . . ?
C01J C01D H01D 119.3 . . ?
C01A C01E C01N 116.02(12) . . ?
C01A C01E H01E 122.0 . . ?
C01N C01E H01E 122.0 . . ?
C00O C01F C01L 116.09(13) . . ?
C00O C01F H01F 122.0 . . ?
C01L C01F H01F 122.0 . . ?
C01H C01G C00U 119.90(12) . . ?
C01H C01G H01G 120.0 . . ?
C00U C01G H01G 120.0 . . ?
C01G C01H C01C 120.13(12) . . ?
C01G C01H H01H 119.9 . . ?
C01C C01H H01H 119.9 . . ?
C00Y C01I C01M 119.92(13) . . ?
C00Y C01I H01I 120.0 . . ?
C01M C01I H01I 120.0 . . ?
C00G C01J C01D 116.13(12) . . ?
C00G C01J H01J 121.9 . . ?
C01D C01J H01J 121.9 . . ?
C01B C01K C011 121.68(12) . . ?
C01B C01K H01K 119.2 . . ?
C011 C01K H01K 119.2 . . ?
C01N C01L C01F 121.36(13) . . ?
C01N C01L H01L 119.3 . . ?
C01F C01L H01L 119.3 . . ?
C01I C01M C01O 120.04(12) . . ?
C01I C01M H01M 120.0 . . ?
C01O C01M H01M 120.0 . . ?
C01L C01N C01E 121.99(12) . . ?
C01L C01N H01N 119.0 . . ?
C01E C01N H01N 119.0 . . ?
C01M C01O C015 120.23(12) . . ?
C01M C01O H01O 119.9 . . ?
C015 C01O H01O 119.9 . . ?

_refine_diff_density_max         0.291
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.043

