# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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. 
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#######################################################################

data_LuZa029_JaRi_a
_database_code_depnum_ccdc_archive 'CCDC 2216850'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2022-11-01 deposited with the CCDC.	2023-01-18 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         'C25 H22 P, C B F3 N'
_chemical_formula_sum            'C26 H22 B F3 N P'
_chemical_formula_weight         447.22

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   10.19020(10)
_cell_length_b                   13.31950(10)
_cell_length_c                   18.9127(2)
_cell_angle_alpha                70.3630(10)
_cell_angle_beta                 83.8010(10)
_cell_angle_gamma                69.4170(10)
_cell_volume                     2263.21(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    48840
_cell_measurement_theta_min      2.4650
_cell_measurement_theta_max      77.0800

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.122
_exptl_absorpt_coefficient_mu    1.403
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.312
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.375
_oxdiff_exptl_absorpt_empirical_full_max 3.797
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            93511
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.481
_diffrn_reflns_theta_max         77.501
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9509
_reflns_number_gt                8800
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0694P)²+0.7314P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9509
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1115
_refine_ls_wR_factor_gt          0.1093
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
P001 P 0.33872(3) 0.26249(3) 0.33475(2) 0.02102(9) Uani 1 1 d . . . . .
P002 P 0.68696(3) 0.75783(3) 0.14499(2) 0.01976(9) Uani 1 1 d . . . . .
F003 F 0.09150(9) 0.72157(7) 0.15370(5) 0.03134(18) Uani 1 1 d . . . . .
F004 F 0.29856(8) 0.62602(7) 0.11058(5) 0.03384(19) Uani 1 1 d . . . . .
F005 F 0.12447(9) 0.54861(7) 0.14297(5) 0.03366(19) Uani 1 1 d . . . . .
F006 F 0.88574(11) -0.02257(8) 0.29400(6) 0.0461(2) Uani 1 1 d . . . . .
F007 F 0.71042(11) -0.09444(10) 0.32453(6) 0.0561(3) Uani 1 1 d . . . . .
F008 F 0.93032(15) -0.20608(9) 0.30765(6) 0.0623(3) Uani 1 1 d . . . . .
N009 N 0.05259(14) 0.75005(11) -0.03474(7) 0.0350(3) Uani 1 1 d . . . . .
C00A C 0.73910(13) 0.87505(10) 0.08722(7) 0.0218(2) Uani 1 1 d . . . . .
C00B C 0.76765(13) 0.58466(11) 0.28101(7) 0.0241(3) Uani 1 1 d . . . . .
C00C C 0.67387(13) 0.68116(11) 0.08563(7) 0.0223(2) Uani 1 1 d . . . . .
C00D C 0.51948(13) 0.80901(11) 0.18604(7) 0.0217(2) Uani 1 1 d . . . . .
C00E C 0.47096(13) 0.28529(11) 0.26687(7) 0.0225(2) Uani 1 1 d . . . . .
C00F C 0.52125(14) 0.14462(11) 0.45948(7) 0.0251(3) Uani 1 1 d . . . . .
C00G C 0.54901(14) 0.71271(11) 0.04693(7) 0.0247(3) Uani 1 1 d . . . . .
H00G H 0.467827 0.769412 0.056100 0.030 Uiso 1 1 calc R U . . .
C00H C 0.46724(14) 0.39452(11) 0.22454(7) 0.0246(3) Uani 1 1 d . . . . .
H00H H 0.397175 0.458271 0.233403 0.030 Uiso 1 1 calc R U . . .
C00I C 0.47939(14) 0.91338(11) 0.19883(8) 0.0252(3) Uani 1 1 d . . . . .
H00I H 0.539893 0.957074 0.185293 0.030 Uiso 1 1 calc R U . . .
C00J C 0.71020(14) 0.91595(11) 0.01032(8) 0.0259(3) Uani 1 1 d . . . . .
H00J H 0.663467 0.882097 -0.010785 0.031 Uiso 1 1 calc R U . . .
N00K N 0.91337(17) -0.17483(14) 0.48422(8) 0.0504(4) Uani 1 1 d . . . . .
C00L C 0.43097(14) 0.74435(11) 0.20707(7) 0.0248(3) Uani 1 1 d . . . . .
H00L H 0.459228 0.672460 0.199945 0.030 Uiso 1 1 calc R U . . .
C00M C 0.80787(14) 0.92492(11) 0.11823(8) 0.0257(3) Uani 1 1 d . . . . .
H00M H 0.828690 0.896683 0.170486 0.031 Uiso 1 1 calc R U . . .
C00N C 0.81681(13) 0.66881(11) 0.21859(7) 0.0240(3) Uani 1 1 d . . . . .
H00A H 0.902049 0.627084 0.196298 0.029 Uiso 1 1 calc R U . . .
H00B H 0.842821 0.717559 0.240138 0.029 Uiso 1 1 calc R U . . .
C00O C 0.30127(14) 0.78541(12) 0.23848(7) 0.0262(3) Uani 1 1 d . . . . .
H00O H 0.240216 0.742182 0.251955 0.031 Uiso 1 1 calc R U . . .
C00P C 0.69818(14) 0.61634(12) 0.34202(8) 0.0280(3) Uani 1 1 d . . . . .
H00P H 0.677806 0.691483 0.342340 0.034 Uiso 1 1 calc R U . . .
C00Q C 0.57170(14) 0.19136(11) 0.25209(8) 0.0270(3) Uani 1 1 d . . . . .
H00Q H 0.572595 0.116957 0.279806 0.032 Uiso 1 1 calc R U . . .
C00R C 0.21121(13) 0.23691(11) 0.29107(8) 0.0243(3) Uani 1 1 d . . . . .
C00S C 0.09313(14) 0.70955(11) 0.02600(8) 0.0269(3) Uani 1 1 d . . . . .
C00T C 0.13104(14) 0.17189(12) 0.33351(8) 0.0284(3) Uani 1 1 d . . . . .
H00T H 0.138929 0.144130 0.386722 0.034 Uiso 1 1 calc R U . . .
C00U C 0.26129(14) 0.88966(12) 0.25008(8) 0.0276(3) Uani 1 1 d . . . . .
H00U H 0.172269 0.917999 0.270900 0.033 Uiso 1 1 calc R U . . .
C00V C 0.79450(14) 0.47492(12) 0.28059(8) 0.0282(3) Uani 1 1 d . . . . .
H00V H 0.839960 0.452909 0.238922 0.034 Uiso 1 1 calc R U . . .
C00W C 0.66822(14) 0.31666(13) 0.15592(8) 0.0296(3) Uani 1 1 d . . . . .
H00W H 0.736937 0.327332 0.118688 0.035 Uiso 1 1 calc R U . . .
C00X C 0.79397(14) 0.59864(11) 0.07117(8) 0.0255(3) Uani 1 1 d . . . . .
H00X H 0.879572 0.577683 0.096773 0.031 Uiso 1 1 calc R U . . .
C00Y C 0.74998(15) 1.00620(12) -0.03516(8) 0.0293(3) Uani 1 1 d . . . . .
H00Y H 0.731059 1.033849 -0.087602 0.035 Uiso 1 1 calc R U . . .
C00Z C 0.84544(14) 1.01603(12) 0.07201(8) 0.0280(3) Uani 1 1 d . . . . .
H00Z H 0.890796 1.051111 0.092862 0.034 Uiso 1 1 calc R U . . .
C010 C 0.66985(14) 0.20797(12) 0.19678(8) 0.0303(3) Uani 1 1 d . . . . .
H010 H 0.738675 0.144637 0.186736 0.036 Uiso 1 1 calc R U . . .
C011 C 0.19657(15) 0.28021(12) 0.21282(8) 0.0291(3) Uani 1 1 d . . . . .
H011 H 0.249406 0.326028 0.184095 0.035 Uiso 1 1 calc R U . . .
C012 C 0.34739(14) 0.43798(11) 0.37866(8) 0.0266(3) Uani 1 1 d . . . . .
H012 H 0.445333 0.411672 0.370107 0.032 Uiso 1 1 calc R U . . .
C013 C 0.81714(14) 1.05616(11) -0.00447(8) 0.0278(3) Uani 1 1 d . . . . .
H013 H 0.843933 1.118131 -0.035863 0.033 Uiso 1 1 calc R U . . .
C014 C 0.78707(15) 0.54772(12) 0.01922(8) 0.0303(3) Uani 1 1 d . . . . .
H014 H 0.868101 0.491400 0.009515 0.036 Uiso 1 1 calc R U . . .
C015 C 0.02807(15) 0.18909(13) 0.21946(9) 0.0320(3) Uani 1 1 d . . . . .
H015 H -0.032964 0.171033 0.194927 0.038 Uiso 1 1 calc R U . . .
C016 C 0.26206(13) 0.38331(11) 0.36593(7) 0.0233(3) Uani 1 1 d . . . . .
C017 C 0.66303(15) 0.11223(12) 0.44139(8) 0.0289(3) Uani 1 1 d . . . . .
H017 H 0.692502 0.087697 0.398766 0.035 Uiso 1 1 calc R U . . .
C018 C 0.41374(14) 0.13654(11) 0.41440(8) 0.0263(3) Uani 1 1 d . . . . .
H01A H 0.336867 0.121108 0.448139 0.032 Uiso 1 1 calc R U . . .
H01B H 0.458203 0.071287 0.395734 0.032 Uiso 1 1 calc R U . . .
C019 C 0.03973(15) 0.14821(13) 0.29722(9) 0.0319(3) Uani 1 1 d . . . . .
H019 H -0.014981 0.103872 0.325686 0.038 Uiso 1 1 calc R U . . .
C01A C 0.48005(15) 0.18062(12) 0.52211(8) 0.0296(3) Uani 1 1 d . . . . .
H01C H 0.383696 0.203890 0.534762 0.036 Uiso 1 1 calc R U . . .
C01B C 0.56678(14) 0.40958(12) 0.16924(8) 0.0275(3) Uani 1 1 d . . . . .
H01D H 0.565140 0.483831 0.140540 0.033 Uiso 1 1 calc R U . . .
C01C C 0.54353(15) 0.66124(12) -0.00490(8) 0.0293(3) Uani 1 1 d . . . . .
H01E H 0.458424 0.682495 -0.031034 0.035 Uiso 1 1 calc R U . . .
C01D C 0.88838(15) -0.15198(13) 0.42247(9) 0.0314(3) Uani 1 1 d . . . . .
C01E C 0.35077(15) 0.95273(12) 0.23141(8) 0.0288(3) Uani 1 1 d . . . . .
H01F H 0.323978 1.022856 0.240927 0.035 Uiso 1 1 calc R U . . .
C01F C 0.57923(16) 0.18268(13) 0.56620(8) 0.0325(3) Uani 1 1 d . . . . .
H01G H 0.550481 0.206168 0.609274 0.039 Uiso 1 1 calc R U . . .
C01G C 0.71986(15) 0.15062(12) 0.54757(8) 0.0316(3) Uani 1 1 d . . . . .
H01H H 0.787378 0.152696 0.577500 0.038 Uiso 1 1 calc R U . . .
C01H C 0.66222(16) 0.57871(12) -0.01866(8) 0.0303(3) Uani 1 1 d . . . . .
H01I H 0.658060 0.543375 -0.054029 0.036 Uiso 1 1 calc R U . . .
C01I C 0.28892(16) 0.53062(12) 0.40378(8) 0.0307(3) Uani 1 1 d . . . . .
H01J H 0.346599 0.568448 0.411883 0.037 Uiso 1 1 calc R U . . .
C01J C 0.75499(15) 0.39748(12) 0.34096(9) 0.0347(3) Uani 1 1 d . . . . .
H01K H 0.773713 0.322643 0.340439 0.042 Uiso 1 1 calc R U . . .
C01K C 0.65886(15) 0.53904(14) 0.40200(8) 0.0338(3) Uani 1 1 d . . . . .
H01L H 0.611616 0.561179 0.443292 0.041 Uiso 1 1 calc R U . . .
C01L C 0.76138(15) 0.11554(13) 0.48509(8) 0.0323(3) Uani 1 1 d . . . . .
H01M H 0.857639 0.093641 0.472102 0.039 Uiso 1 1 calc R U . . .
C01M C 0.10488(16) 0.25609(13) 0.17737(9) 0.0334(3) Uani 1 1 d . . . . .
H01N H 0.094608 0.285417 0.124265 0.040 Uiso 1 1 calc R U . . .
C01N C 0.68853(16) 0.42883(13) 0.40182(9) 0.0367(3) Uani 1 1 d . . . . .
H01O H 0.663199 0.375263 0.443393 0.044 Uiso 1 1 calc R U . . .
C01O C 0.14626(17) 0.56810(13) 0.41709(9) 0.0385(4) Uani 1 1 d . . . . .
H01P H 0.106292 0.631596 0.434363 0.046 Uiso 1 1 calc R U . . .
C01P C 0.11839(15) 0.42100(13) 0.37939(9) 0.0323(3) Uani 1 1 d . . . . .
H01Q H 0.060002 0.383979 0.370940 0.039 Uiso 1 1 calc R U . . .
C01Q C 0.06192(16) 0.51324(15) 0.40529(10) 0.0420(4) Uani 1 1 d . . . . .
H01R H -0.035615 0.538970 0.415006 0.050 Uiso 1 1 calc R U . . .
B01R B 0.15469(15) 0.64911(12) 0.11261(9) 0.0245(3) Uani 1 1 d . . . . .
B01S B 0.85212(18) -0.11757(13) 0.33319(9) 0.0291(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
P001 C016 1.7894(13) . ?
P001 C00E 1.7912(13) . ?
P001 C00R 1.7942(13) . ?
P001 C018 1.8211(13) . ?
P002 C00C 1.7944(13) . ?
P002 C00A 1.7959(13) . ?
P002 C00D 1.7977(13) . ?
P002 C00N 1.8111(13) . ?
F003 B01R 1.3817(17) . ?
F004 B01R 1.3872(16) . ?
F005 B01R 1.3969(17) . ?
F006 B01S 1.3739(18) . ?
F007 B01S 1.3824(19) . ?
F008 B01S 1.3774(19) . ?
N009 C00S 1.145(2) . ?
C00A C00J 1.3950(18) . ?
C00A C00M 1.3979(18) . ?
C00B C00V 1.3920(19) . ?
C00B C00P 1.3970(19) . ?
C00B C00N 1.5095(18) . ?
C00C C00G 1.3962(18) . ?
C00C C00X 1.4016(18) . ?
C00D C00L 1.3970(18) . ?
C00D C00I 1.4012(18) . ?
C00E C00H 1.3943(18) . ?
C00E C00Q 1.4025(18) . ?
C00F C01A 1.394(2) . ?
C00F C017 1.3945(19) . ?
C00F C018 1.5116(19) . ?
C00G C01C 1.3873(19) . ?
C00G H00G 0.9500 . ?
C00H C01B 1.3913(19) . ?
C00H H00H 0.9500 . ?
C00I C01E 1.3898(19) . ?
C00I H00I 0.9500 . ?
C00J C00Y 1.3863(19) . ?
C00J H00J 0.9500 . ?
N00K C01D 1.137(2) . ?
C00L C00O 1.3926(19) . ?
C00L H00L 0.9500 . ?
C00M C00Z 1.3874(19) . ?
C00M H00M 0.9500 . ?
C00N H00A 0.9900 . ?
C00N H00B 0.9900 . ?
C00O C00U 1.389(2) . ?
C00O H00O 0.9500 . ?
C00P C01K 1.384(2) . ?
C00P H00P 0.9500 . ?
C00Q C010 1.385(2) . ?
C00Q H00Q 0.9500 . ?
C00R C00T 1.3966(19) . ?
C00R C011 1.399(2) . ?
C00S B01R 1.645(2) . ?
C00T C019 1.388(2) . ?
C00T H00T 0.9500 . ?
C00U C01E 1.390(2) . ?
C00U H00U 0.9500 . ?
C00V C01J 1.390(2) . ?
C00V H00V 0.9500 . ?
C00W C01B 1.385(2) . ?
C00W C010 1.388(2) . ?
C00W H00W 0.9500 . ?
C00X C014 1.3880(19) . ?
C00X H00X 0.9500 . ?
C00Y C013 1.383(2) . ?
C00Y H00Y 0.9500 . ?
C00Z C013 1.387(2) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C011 C01M 1.384(2) . ?
C011 H011 0.9500 . ?
C012 C01I 1.385(2) . ?
C012 C016 1.3974(19) . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C014 C01H 1.390(2) . ?
C014 H014 0.9500 . ?
C015 C01M 1.386(2) . ?
C015 C019 1.388(2) . ?
C015 H015 0.9500 . ?
C016 C01P 1.3960(19) . ?
C017 C01L 1.387(2) . ?
C017 H017 0.9500 . ?
C018 H01A 0.9900 . ?
C018 H01B 0.9900 . ?
C019 H019 0.9500 . ?
C01A C01F 1.391(2) . ?
C01A H01C 0.9500 . ?
C01B H01D 0.9500 . ?
C01C C01H 1.389(2) . ?
C01C H01E 0.9500 . ?
C01D B01S 1.641(2) . ?
C01E H01F 0.9500 . ?
C01F C01G 1.386(2) . ?
C01F H01G 0.9500 . ?
C01G C01L 1.385(2) . ?
C01G H01H 0.9500 . ?
C01H H01I 0.9500 . ?
C01I C01O 1.386(2) . ?
C01I H01J 0.9500 . ?
C01J C01N 1.383(2) . ?
C01J H01K 0.9500 . ?
C01K C01N 1.392(2) . ?
C01K H01L 0.9500 . ?
C01L H01M 0.9500 . ?
C01M H01N 0.9500 . ?
C01N H01O 0.9500 . ?
C01O C01Q 1.384(2) . ?
C01O H01P 0.9500 . ?
C01P C01Q 1.388(2) . ?
C01P H01Q 0.9500 . ?
C01Q H01R 0.9500 . ?

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
C016 P001 C00E 109.73(6) . . ?
C016 P001 C00R 111.74(6) . . ?
C00E P001 C00R 107.59(6) . . ?
C016 P001 C018 109.94(6) . . ?
C00E P001 C018 110.37(6) . . ?
C00R P001 C018 107.41(6) . . ?
C00C P002 C00A 107.44(6) . . ?
C00C P002 C00D 109.70(6) . . ?
C00A P002 C00D 109.87(6) . . ?
C00C P002 C00N 110.89(6) . . ?
C00A P002 C00N 109.30(6) . . ?
C00D P002 C00N 109.62(6) . . ?
C00J C00A C00M 120.11(12) . . ?
C00J C00A P002 118.91(10) . . ?
C00M C00A P002 120.98(10) . . ?
C00V C00B C00P 119.20(13) . . ?
C00V C00B C00N 121.56(12) . . ?
C00P C00B C00N 119.19(12) . . ?
C00G C00C C00X 119.85(12) . . ?
C00G C00C P002 120.10(10) . . ?
C00X C00C P002 119.60(10) . . ?
C00L C00D C00I 119.87(12) . . ?
C00L C00D P002 120.62(10) . . ?
C00I C00D P002 119.49(10) . . ?
C00H C00E C00Q 120.12(12) . . ?
C00H C00E P001 120.91(10) . . ?
C00Q C00E P001 118.73(10) . . ?
C01A C00F C017 118.86(13) . . ?
C01A C00F C018 119.96(12) . . ?
C017 C00F C018 121.13(12) . . ?
C01C C00G C00C 119.98(12) . . ?
C01C C00G H00G 120.0 . . ?
C00C C00G H00G 120.0 . . ?
C01B C00H C00E 119.60(12) . . ?
C01B C00H H00H 120.2 . . ?
C00E C00H H00H 120.2 . . ?
C01E C00I C00D 119.75(12) . . ?
C01E C00I H00I 120.1 . . ?
C00D C00I H00I 120.1 . . ?
C00Y C00J C00A 119.70(12) . . ?
C00Y C00J H00J 120.1 . . ?
C00A C00J H00J 120.1 . . ?
C00O C00L C00D 119.93(12) . . ?
C00O C00L H00L 120.0 . . ?
C00D C00L H00L 120.0 . . ?
C00Z C00M C00A 119.40(12) . . ?
C00Z C00M H00M 120.3 . . ?
C00A C00M H00M 120.3 . . ?
C00B C00N P002 113.62(9) . . ?
C00B C00N H00A 108.8 . . ?
P002 C00N H00A 108.8 . . ?
C00B C00N H00B 108.8 . . ?
P002 C00N H00B 108.8 . . ?
H00A C00N H00B 107.7 . . ?
C00U C00O C00L 119.91(12) . . ?
C00U C00O H00O 120.0 . . ?
C00L C00O H00O 120.0 . . ?
C01K C00P C00B 120.46(14) . . ?
C01K C00P H00P 119.8 . . ?
C00B C00P H00P 119.8 . . ?
C010 C00Q C00E 119.46(13) . . ?
C010 C00Q H00Q 120.3 . . ?
C00E C00Q H00Q 120.3 . . ?
C00T C00R C011 120.15(12) . . ?
C00T C00R P001 121.14(11) . . ?
C011 C00R P001 118.68(10) . . ?
N009 C00S B01R 178.59(15) . . ?
C019 C00T C00R 119.38(13) . . ?
C019 C00T H00T 120.3 . . ?
C00R C00T H00T 120.3 . . ?
C00O C00U C01E 120.39(12) . . ?
C00O C00U H00U 119.8 . . ?
C01E C00U H00U 119.8 . . ?
C01J C00V C00B 120.17(14) . . ?
C01J C00V H00V 119.9 . . ?
C00B C00V H00V 119.9 . . ?
C01B C00W C010 120.23(13) . . ?
C01B C00W H00W 119.9 . . ?
C010 C00W H00W 119.9 . . ?
C014 C00X C00C 119.60(13) . . ?
C014 C00X H00X 120.2 . . ?
C00C C00X H00X 120.2 . . ?
C013 C00Y C00J 120.25(13) . . ?
C013 C00Y H00Y 119.9 . . ?
C00J C00Y H00Y 119.9 . . ?
C013 C00Z C00M 120.35(13) . . ?
C013 C00Z H00Z 119.8 . . ?
C00M C00Z H00Z 119.8 . . ?
C00Q C010 C00W 120.37(13) . . ?
C00Q C010 H010 119.8 . . ?
C00W C010 H010 119.8 . . ?
C01M C011 C00R 119.83(13) . . ?
C01M C011 H011 120.1 . . ?
C00R C011 H011 120.1 . . ?
C01I C012 C016 119.89(13) . . ?
C01I C012 H012 120.1 . . ?
C016 C012 H012 120.1 . . ?
C00Y C013 C00Z 120.18(12) . . ?
C00Y C013 H013 119.9 . . ?
C00Z C013 H013 119.9 . . ?
C00X C014 C01H 120.33(13) . . ?
C00X C014 H014 119.8 . . ?
C01H C014 H014 119.8 . . ?
C01M C015 C019 120.45(13) . . ?
C01M C015 H015 119.8 . . ?
C019 C015 H015 119.8 . . ?
C01P C016 C012 120.11(12) . . ?
C01P C016 P001 120.24(10) . . ?
C012 C016 P001 119.63(10) . . ?
C01L C017 C00F 120.56(13) . . ?
C01L C017 H017 119.7 . . ?
C00F C017 H017 119.7 . . ?
C00F C018 P001 114.61(9) . . ?
C00F C018 H01A 108.6 . . ?
P001 C018 H01A 108.6 . . ?
C00F C018 H01B 108.6 . . ?
P001 C018 H01B 108.6 . . ?
H01A C018 H01B 107.6 . . ?
C00T C019 C015 120.23(14) . . ?
C00T C019 H019 119.9 . . ?
C015 C019 H019 119.9 . . ?
C01F C01A C00F 120.36(13) . . ?
C01F C01A H01C 119.8 . . ?
C00F C01A H01C 119.8 . . ?
C00W C01B C00H 120.19(13) . . ?
C00W C01B H01D 119.9 . . ?
C00H C01B H01D 119.9 . . ?
C00G C01C C01H 120.13(13) . . ?
C00G C01C H01E 119.9 . . ?
C01H C01C H01E 119.9 . . ?
N00K C01D B01S 179.39(17) . . ?
C00U C01E C00I 120.11(13) . . ?
C00U C01E H01F 119.9 . . ?
C00I C01E H01F 119.9 . . ?
C01G C01F C01A 120.29(14) . . ?
C01G C01F H01G 119.9 . . ?
C01A C01F H01G 119.9 . . ?
C01L C01G C01F 119.63(13) . . ?
C01L C01G H01H 120.2 . . ?
C01F C01G H01H 120.2 . . ?
C01C C01H C014 120.11(13) . . ?
C01C C01H H01I 119.9 . . ?
C014 C01H H01I 119.9 . . ?
C012 C01I C01O 120.00(14) . . ?
C012 C01I H01J 120.0 . . ?
C01O C01I H01J 120.0 . . ?
C01N C01J C00V 120.32(14) . . ?
C01N C01J H01K 119.8 . . ?
C00V C01J H01K 119.8 . . ?
C00P C01K C01N 119.99(14) . . ?
C00P C01K H01L 120.0 . . ?
C01N C01K H01L 120.0 . . ?
C01G C01L C017 120.29(13) . . ?
C01G C01L H01M 119.9 . . ?
C017 C01L H01M 119.9 . . ?
C011 C01M C015 119.92(14) . . ?
C011 C01M H01N 120.0 . . ?
C015 C01M H01N 120.0 . . ?
C01J C01N C01K 119.84(14) . . ?
C01J C01N H01O 120.1 . . ?
C01K C01N H01O 120.1 . . ?
C01Q C01O C01I 120.15(14) . . ?
C01Q C01O H01P 119.9 . . ?
C01I C01O H01P 119.9 . . ?
C01Q C01P C016 119.17(14) . . ?
C01Q C01P H01Q 120.4 . . ?
C016 C01P H01Q 120.4 . . ?
C01O C01Q C01P 120.67(14) . . ?
C01O C01Q H01R 119.7 . . ?
C01P C01Q H01R 119.7 . . ?
F003 B01R F004 110.48(11) . . ?
F003 B01R F005 110.56(11) . . ?
F004 B01R F005 110.18(11) . . ?
F003 B01R C00S 109.19(11) . . ?
F004 B01R C00S 108.38(11) . . ?
F005 B01R C00S 107.99(11) . . ?
F006 B01S F008 109.82(14) . . ?
F006 B01S F007 109.23(12) . . ?
F008 B01S F007 110.73(13) . . ?
F006 B01S C01D 108.91(12) . . ?
F008 B01S C01D 108.87(12) . . ?
F007 B01S C01D 109.26(13) . . ?

_refine_diff_density_max         0.535
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_LuZa026_JaRi_a
_database_code_depnum_ccdc_archive 'CCDC 2216851'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2022-11-01 deposited with the CCDC.	2023-01-18 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         'C25 H22 P, B F4'
_chemical_formula_sum            'C25 H22 B F4 P'
_chemical_formula_weight         440.20

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   9.49580(10)
_cell_length_b                   21.5696(2)
_cell_length_c                   11.11310(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.7450(10)
_cell_angle_gamma                90
_cell_volume                     2167.90(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13895
_cell_measurement_theta_min      4.1060
_cell_measurement_theta_max      76.8940

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.114
_exptl_absorpt_coefficient_mu    1.508
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.375
_oxdiff_exptl_absorpt_empirical_full_max 3.797
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            23570
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.099
_diffrn_reflns_theta_max         77.417
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4549
_reflns_number_gt                4156
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+1.0580P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4549
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0903
_refine_ls_wR_factor_gt          0.0886
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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
P001 P 0.56830(3) 0.36009(2) 0.63937(3) 0.01606(9) Uani 1 1 d . . . . .
F002 F 0.62955(9) 0.57131(4) 0.70155(8) 0.02536(19) Uani 1 1 d . . . . .
F003 F 0.86766(10) 0.60116(4) 0.73292(9) 0.0313(2) Uani 1 1 d . . . . .
F004 F 0.79750(10) 0.50106(4) 0.68125(9) 0.0334(2) Uani 1 1 d . . . . .
F005 F 0.80997(11) 0.53849(5) 0.87597(8) 0.0355(2) Uani 1 1 d . . . . .
C006 C 0.69751(14) 0.35308(6) 0.55067(12) 0.0180(3) Uani 1 1 d . . . . .
C007 C 0.47029(14) 0.43319(6) 0.60155(12) 0.0174(2) Uani 1 1 d . . . . .
H00A H 0.543117 0.467460 0.620014 0.021 Uiso 1 1 calc R U . . .
H00B H 0.416635 0.434204 0.509953 0.021 Uiso 1 1 calc R U . . .
C008 C 0.36121(14) 0.44387(6) 0.67429(12) 0.0178(3) Uani 1 1 d . . . . .
C009 C 0.66689(15) 0.35870(6) 0.80470(13) 0.0187(3) Uani 1 1 d . . . . .
C00A C 0.21257(15) 0.42830(6) 0.62100(14) 0.0220(3) Uani 1 1 d . . . . .
H00C H 0.179812 0.410142 0.539286 0.026 Uiso 1 1 calc R U . . .
C00B C 0.59216(16) 0.34875(6) 0.89421(14) 0.0222(3) Uani 1 1 d . . . . .
H00D H 0.491175 0.336629 0.867858 0.027 Uiso 1 1 calc R U . . .
C00C C 0.81525(15) 0.37691(6) 0.84394(13) 0.0207(3) Uani 1 1 d . . . . .
H00E H 0.865793 0.383758 0.783351 0.025 Uiso 1 1 calc R U . . .
C00D C 0.40777(15) 0.47059(6) 0.79414(13) 0.0208(3) Uani 1 1 d . . . . .
H00F H 0.508318 0.482261 0.830258 0.025 Uiso 1 1 calc R U . . .
C00E C 0.71052(15) 0.39880(6) 0.46614(13) 0.0212(3) Uani 1 1 d . . . . .
H00G H 0.650995 0.435033 0.454508 0.025 Uiso 1 1 calc R U . . .
C00F C 0.89763(16) 0.33810(7) 0.41563(14) 0.0242(3) Uani 1 1 d . . . . .
H00H H 0.966451 0.333110 0.369699 0.029 Uiso 1 1 calc R U . . .
C00G C 0.11231(16) 0.43930(7) 0.68729(14) 0.0254(3) Uani 1 1 d . . . . .
H00I H 0.010941 0.429223 0.649994 0.031 Uiso 1 1 calc R U . . .
C00H C 0.81115(16) 0.39110(7) 0.39886(14) 0.0242(3) Uani 1 1 d . . . . .
H00J H 0.820639 0.422217 0.341323 0.029 Uiso 1 1 calc R U . . .
C00I C 0.15920(16) 0.46491(6) 0.80757(14) 0.0243(3) Uani 1 1 d . . . . .
H00K H 0.090561 0.471902 0.852966 0.029 Uiso 1 1 calc R U . . .
C00J C 0.44150(15) 0.29613(6) 0.59324(13) 0.0200(3) Uani 1 1 d . . . . .
C00K C 0.78410(16) 0.29956(6) 0.56674(14) 0.0237(3) Uani 1 1 d . . . . .
H00L H 0.774482 0.268218 0.623779 0.028 Uiso 1 1 calc R U . . .
C00L C 0.34181(16) 0.29750(7) 0.47140(14) 0.0252(3) Uani 1 1 d . . . . .
H00M H 0.335922 0.333030 0.419590 0.030 Uiso 1 1 calc R U . . .
C00M C 0.45052(17) 0.24422(7) 0.66982(15) 0.0270(3) Uani 1 1 d . . . . .
H00N H 0.518326 0.243306 0.752741 0.032 Uiso 1 1 calc R U . . .
C00N C 0.88845(16) 0.38496(6) 0.97159(14) 0.0236(3) Uani 1 1 d . . . . .
H00O H 0.989132 0.397509 0.998488 0.028 Uiso 1 1 calc R U . . .
C00O C 0.81461(16) 0.37467(7) 1.05997(14) 0.0246(3) Uani 1 1 d . . . . .
H00P H 0.865239 0.379895 1.147368 0.030 Uiso 1 1 calc R U . . .
C00P C 0.30735(16) 0.48023(6) 0.86106(13) 0.0238(3) Uani 1 1 d . . . . .
H00Q H 0.340237 0.497368 0.943686 0.029 Uiso 1 1 calc R U . . .
C00Q C 0.88413(17) 0.29225(7) 0.49929(15) 0.0268(3) Uani 1 1 d . . . . .
H00R H 0.943350 0.255947 0.510247 0.032 Uiso 1 1 calc R U . . .
C00R C 0.66702(17) 0.35676(7) 1.02136(14) 0.0248(3) Uani 1 1 d . . . . .
H00S H 0.617185 0.349968 1.082465 0.030 Uiso 1 1 calc R U . . .
C00S C 0.25136(17) 0.24672(7) 0.42629(17) 0.0319(3) Uani 1 1 d . . . . .
H00T H 0.183033 0.247507 0.343590 0.038 Uiso 1 1 calc R U . . .
C00T C 0.26079(18) 0.19487(7) 0.50200(18) 0.0358(4) Uani 1 1 d . . . . .
H00U H 0.199657 0.159960 0.470554 0.043 Uiso 1 1 calc R U . . .
C00U C 0.3588(2) 0.19366(7) 0.62318(18) 0.0358(4) Uani 1 1 d . . . . .
H00V H 0.363520 0.158152 0.674840 0.043 Uiso 1 1 calc R U . . .
B00V B 0.77882(17) 0.55275(7) 0.74953(15) 0.0210(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
P001 C009 1.7901(14) . ?
P001 C006 1.7992(13) . ?
P001 C00J 1.7998(13) . ?
P001 C007 1.8141(13) . ?
F002 B00V 1.4117(17) . ?
F003 B00V 1.3897(17) . ?
F004 B00V 1.3900(18) . ?
F005 B00V 1.3796(18) . ?
C006 C00E 1.3931(19) . ?
C006 C00K 1.3969(19) . ?
C007 C008 1.5132(18) . ?
C007 H00A 0.9900 . ?
C007 H00B 0.9900 . ?
C008 C00D 1.3938(19) . ?
C008 C00A 1.3950(19) . ?
C009 C00C 1.3981(19) . ?
C009 C00B 1.4033(19) . ?
C00A C00G 1.390(2) . ?
C00A H00C 0.9500 . ?
C00B C00R 1.385(2) . ?
C00B H00D 0.9500 . ?
C00C C00N 1.387(2) . ?
C00C H00E 0.9500 . ?
C00D C00P 1.392(2) . ?
C00D H00F 0.9500 . ?
C00E C00H 1.3911(19) . ?
C00E H00G 0.9500 . ?
C00F C00H 1.387(2) . ?
C00F C00Q 1.390(2) . ?
C00F H00H 0.9500 . ?
C00G C00I 1.388(2) . ?
C00G H00I 0.9500 . ?
C00H H00J 0.9500 . ?
C00I C00P 1.390(2) . ?
C00I H00K 0.9500 . ?
C00J C00M 1.393(2) . ?
C00J C00L 1.396(2) . ?
C00K C00Q 1.387(2) . ?
C00K H00L 0.9500 . ?
C00L C00S 1.388(2) . ?
C00L H00M 0.9500 . ?
C00M C00U 1.393(2) . ?
C00M H00N 0.9500 . ?
C00N C00O 1.388(2) . ?
C00N H00O 0.9500 . ?
C00O C00R 1.390(2) . ?
C00O H00P 0.9500 . ?
C00P H00Q 0.9500 . ?
C00Q H00R 0.9500 . ?
C00R H00S 0.9500 . ?
C00S C00T 1.386(3) . ?
C00S H00T 0.9500 . ?
C00T C00U 1.384(3) . ?
C00T H00U 0.9500 . ?
C00U H00V 0.9500 . ?

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 P001 C006 109.29(6) . . ?
C009 P001 C00J 112.01(6) . . ?
C006 P001 C00J 106.76(6) . . ?
C009 P001 C007 108.86(6) . . ?
C006 P001 C007 109.47(6) . . ?
C00J P001 C007 110.41(6) . . ?
C00E C006 C00K 120.09(12) . . ?
C00E C006 P001 121.70(10) . . ?
C00K C006 P001 118.20(10) . . ?
C008 C007 P001 113.26(9) . . ?
C008 C007 H00A 108.9 . . ?
P001 C007 H00A 108.9 . . ?
C008 C007 H00B 108.9 . . ?
P001 C007 H00B 108.9 . . ?
H00A C007 H00B 107.7 . . ?
C00D C008 C00A 119.37(12) . . ?
C00D C008 C007 120.26(12) . . ?
C00A C008 C007 120.35(12) . . ?
C00C C009 C00B 120.07(13) . . ?
C00C C009 P001 118.52(10) . . ?
C00B C009 P001 120.72(10) . . ?
C00G C00A C008 120.10(13) . . ?
C00G C00A H00C 120.0 . . ?
C008 C00A H00C 120.0 . . ?
C00R C00B C009 119.39(13) . . ?
C00R C00B H00D 120.3 . . ?
C009 C00B H00D 120.3 . . ?
C00N C00C C009 119.82(13) . . ?
C00N C00C H00E 120.1 . . ?
C009 C00C H00E 120.1 . . ?
C00P C00D C008 120.19(13) . . ?
C00P C00D H00F 119.9 . . ?
C008 C00D H00F 119.9 . . ?
C00H C00E C006 119.64(12) . . ?
C00H C00E H00G 120.2 . . ?
C006 C00E H00G 120.2 . . ?
C00H C00F C00Q 120.33(13) . . ?
C00H C00F H00H 119.8 . . ?
C00Q C00F H00H 119.8 . . ?
C00I C00G C00A 120.51(13) . . ?
C00I C00G H00I 119.7 . . ?
C00A C00G H00I 119.7 . . ?
C00F C00H C00E 120.12(13) . . ?
C00F C00H H00J 119.9 . . ?
C00E C00H H00J 119.9 . . ?
C00G C00I C00P 119.48(13) . . ?
C00G C00I H00K 120.3 . . ?
C00P C00I H00K 120.3 . . ?
C00M C00J C00L 120.44(13) . . ?
C00M C00J P001 122.06(11) . . ?
C00L C00J P001 117.20(10) . . ?
C00Q C00K C006 119.89(13) . . ?
C00Q C00K H00L 120.1 . . ?
C006 C00K H00L 120.1 . . ?
C00S C00L C00J 119.72(14) . . ?
C00S C00L H00M 120.1 . . ?
C00J C00L H00M 120.1 . . ?
C00J C00M C00U 119.13(15) . . ?
C00J C00M H00N 120.4 . . ?
C00U C00M H00N 120.4 . . ?
C00C C00N C00O 120.00(13) . . ?
C00C C00N H00O 120.0 . . ?
C00O C00N H00O 120.0 . . ?
C00N C00O C00R 120.36(14) . . ?
C00N C00O H00P 119.8 . . ?
C00R C00O H00P 119.8 . . ?
C00I C00P C00D 120.32(13) . . ?
C00I C00P H00Q 119.8 . . ?
C00D C00P H00Q 119.8 . . ?
C00K C00Q C00F 119.92(13) . . ?
C00K C00Q H00R 120.0 . . ?
C00F C00Q H00R 120.0 . . ?
C00B C00R C00O 120.35(13) . . ?
C00B C00R H00S 119.8 . . ?
C00O C00R H00S 119.8 . . ?
C00T C00S C00L 119.95(16) . . ?
C00T C00S H00T 120.0 . . ?
C00L C00S H00T 120.0 . . ?
C00U C00T C00S 120.38(14) . . ?
C00U C00T H00U 119.8 . . ?
C00S C00T H00U 119.8 . . ?
C00T C00U C00M 120.38(15) . . ?
C00T C00U H00V 119.8 . . ?
C00M C00U H00V 119.8 . . ?
F005 B00V F003 110.64(12) . . ?
F005 B00V F004 110.72(12) . . ?
F003 B00V F004 110.27(12) . . ?
F005 B00V F002 109.08(12) . . ?
F003 B00V F002 108.48(11) . . ?
F004 B00V F002 107.56(11) . . ?

_refine_diff_density_max         0.288
_refine_diff_density_min         -0.362
_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_LuZa023_a
_database_code_depnum_ccdc_archive 'CCDC 2216855'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2022-11-01 deposited with the CCDC.	2023-01-18 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         'C25 H22 P, C2 H2 B N2'
_chemical_formula_sum            'C27 H24 B N2 P'
_chemical_formula_weight         418.26

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'
P P 0.2955 0.4335 '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                   9.5349(2)
_cell_length_b                   14.5833(3)
_cell_length_c                   16.4465(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.440(2)
_cell_angle_gamma                90
_cell_volume                     2262.12(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9572
_cell_measurement_theta_min      4.0690
_cell_measurement_theta_max      76.4610

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.059
_exptl_absorpt_coefficient_mu    1.187
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.375
_oxdiff_exptl_absorpt_empirical_full_max 3.797
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            24216
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.071
_diffrn_reflns_theta_max         77.580
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4738
_reflns_number_gt                4200
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0514P)²+0.8377P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4738
_refine_ls_number_parameters     288
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.1021
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
P001 P 0.68062(3) 0.60511(2) 0.67168(2) 0.01952(10) Uani 1 1 d . . . . .
B1 B 0.19080(18) 0.21743(12) 0.57221(11) 0.0305(4) Uani 1 1 d . . . . .
H2 H 0.146(2) 0.2191(15) 0.5034(14) 0.056(6) Uiso 1 1 d . . . . .
H1 H 0.112(2) 0.1948(13) 0.6086(12) 0.039(5) Uiso 1 1 d . . . . .
N002 N 0.28109(14) 0.39071(9) 0.61640(9) 0.0340(3) Uani 1 1 d . . . . .
N003 N 0.41109(14) 0.09526(9) 0.59291(8) 0.0323(3) Uani 1 1 d . . . . .
C004 C 0.86683(14) 0.62895(9) 0.68014(8) 0.0210(3) Uani 1 1 d . . . . .
C005 C 0.58228(13) 0.71035(9) 0.66513(8) 0.0214(3) Uani 1 1 d . . . . .
C006 C 0.96211(14) 0.55591(10) 0.68036(8) 0.0236(3) Uani 1 1 d . . . . .
H006 H 0.928044 0.494702 0.674441 0.028 Uiso 1 1 calc R U . . .
C007 C 0.91666(15) 0.71870(10) 0.68989(8) 0.0255(3) Uani 1 1 d . . . . .
H007 H 0.852087 0.768368 0.689463 0.031 Uiso 1 1 calc R U . . .
C008 C 0.53733(14) 0.74581(10) 0.73590(8) 0.0237(3) Uani 1 1 d . . . . .
H008 H 0.556188 0.713268 0.786363 0.028 Uiso 1 1 calc R U . . .
C009 C 0.31998(16) 0.14745(10) 0.58524(8) 0.0263(3) Uani 1 1 d . . . . .
C00A C 0.75120(15) 0.53264(10) 0.82899(8) 0.0249(3) Uani 1 1 d . . . . .
H00A H 0.845848 0.551354 0.826308 0.030 Uiso 1 1 calc R U . . .
C00B C 0.64547(14) 0.54527(9) 0.76179(8) 0.0218(3) Uani 1 1 d . . . . .
C00C C 1.10627(14) 0.57335(10) 0.68927(8) 0.0257(3) Uani 1 1 d . . . . .
H00C H 1.171276 0.524142 0.688273 0.031 Uiso 1 1 calc R U . . .
C00D C 0.43832(15) 0.87629(10) 0.65893(9) 0.0270(3) Uani 1 1 d . . . . .
H00D H 0.389683 0.933287 0.656908 0.032 Uiso 1 1 calc R U . . .
C00E C 0.46535(15) 0.82833(10) 0.73234(9) 0.0262(3) Uani 1 1 d . . . . .
H00E H 0.434286 0.852261 0.780383 0.031 Uiso 1 1 calc R U . . .
C00F C 0.61706(15) 0.53887(10) 0.57984(8) 0.0256(3) Uani 1 1 d . . . . .
H00B H 0.513313 0.530924 0.576852 0.031 Uiso 1 1 calc R U . . .
H00F H 0.633492 0.575255 0.531299 0.031 Uiso 1 1 calc R U . . .
C00G C 0.24440(15) 0.31771(10) 0.59838(9) 0.0267(3) Uani 1 1 d . . . . .
C00H C 1.15574(15) 0.66239(11) 0.69961(9) 0.0279(3) Uani 1 1 d . . . . .
H00H H 1.254805 0.674024 0.706324 0.033 Uiso 1 1 calc R U . . .
C00I C 0.68287(14) 0.44508(10) 0.57346(8) 0.0243(3) Uani 1 1 d . . . . .
C00J C 0.55401(15) 0.75849(10) 0.59093(9) 0.0272(3) Uani 1 1 d . . . . .
H00J H 0.583955 0.734558 0.542576 0.033 Uiso 1 1 calc R U . . .
C00K C 0.48221(15) 0.84115(10) 0.58837(9) 0.0288(3) Uani 1 1 d . . . . .
H00K H 0.462871 0.873993 0.538095 0.035 Uiso 1 1 calc R U . . .
C00L C 0.50581(15) 0.51797(10) 0.76571(9) 0.0274(3) Uani 1 1 d . . . . .
H00L H 0.434280 0.525974 0.719582 0.033 Uiso 1 1 calc R U . . .
C00M C 0.79194(15) 0.43319(11) 0.52633(8) 0.0278(3) Uani 1 1 d . . . . .
H00M H 0.827342 0.484355 0.499910 0.033 Uiso 1 1 calc R U . . .
C00N C 1.06159(16) 0.73470(10) 0.70022(9) 0.0297(3) Uani 1 1 d . . . . .
H00N H 1.096518 0.795587 0.707758 0.036 Uiso 1 1 calc R U . . .
C00O C 0.63184(15) 0.36933(10) 0.61147(9) 0.0278(3) Uani 1 1 d . . . . .
H00O H 0.558750 0.376994 0.644411 0.033 Uiso 1 1 calc R U . . .
C00P C 0.68702(16) 0.28273(11) 0.60155(9) 0.0318(3) Uani 1 1 d . . . . .
H00P H 0.650213 0.231079 0.626580 0.038 Uiso 1 1 calc R U . . .
C00Q C 0.47287(17) 0.47919(11) 0.83743(10) 0.0338(3) Uani 1 1 d . . . . .
H00Q H 0.378040 0.461527 0.840939 0.041 Uiso 1 1 calc R U . . .
C00R C 0.84862(16) 0.34667(11) 0.51806(9) 0.0315(3) Uani 1 1 d . . . . .
H00R H 0.924039 0.338985 0.486804 0.038 Uiso 1 1 calc R U . . .
C00S C 0.79601(17) 0.27159(11) 0.55504(9) 0.0319(3) Uani 1 1 d . . . . .
H00S H 0.834455 0.212384 0.548620 0.038 Uiso 1 1 calc R U . . .
C00T C 0.57826(19) 0.46609(11) 0.90420(10) 0.0356(4) Uani 1 1 d . . . . .
H00T H 0.555308 0.438945 0.953083 0.043 Uiso 1 1 calc R U . . .
C00U C 0.71630(18) 0.49229(11) 0.90002(9) 0.0332(3) Uani 1 1 d . . . . .
H00U H 0.787773 0.482697 0.945908 0.040 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
P001 C00B 1.7933(14) . ?
P001 C005 1.7934(14) . ?
P001 C004 1.7945(13) . ?
P001 C00F 1.8202(14) . ?
B1 C00G 1.588(2) . ?
B1 C009 1.590(2) . ?
B1 H2 1.15(2) . ?
B1 H1 1.08(2) . ?
N002 C00G 1.146(2) . ?
N003 C009 1.148(2) . ?
C004 C007 1.394(2) . ?
C004 C006 1.3996(19) . ?
C005 C008 1.3973(19) . ?
C005 C00J 1.3993(19) . ?
C006 C00C 1.3844(19) . ?
C006 H006 0.9500 . ?
C007 C00N 1.387(2) . ?
C007 H007 0.9500 . ?
C008 C00E 1.382(2) . ?
C008 H008 0.9500 . ?
C00A C00U 1.391(2) . ?
C00A C00B 1.3946(19) . ?
C00A H00A 0.9500 . ?
C00B C00L 1.4004(19) . ?
C00C C00H 1.383(2) . ?
C00C H00C 0.9500 . ?
C00D C00E 1.386(2) . ?
C00D C00K 1.388(2) . ?
C00D H00D 0.9500 . ?
C00E H00E 0.9500 . ?
C00F C00I 1.5149(19) . ?
C00F H00B 0.9900 . ?
C00F H00F 0.9900 . ?
C00H C00N 1.386(2) . ?
C00H H00H 0.9500 . ?
C00I C00O 1.392(2) . ?
C00I C00M 1.396(2) . ?
C00J C00K 1.384(2) . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?
C00L C00Q 1.385(2) . ?
C00L H00L 0.9500 . ?
C00M C00R 1.387(2) . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00O C00P 1.387(2) . ?
C00O H00O 0.9500 . ?
C00P C00S 1.387(2) . ?
C00P H00P 0.9500 . ?
C00Q C00T 1.389(2) . ?
C00Q H00Q 0.9500 . ?
C00R C00S 1.382(2) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00T C00U 1.382(2) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?

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
C00B P001 C005 107.85(6) . . ?
C00B P001 C004 109.45(6) . . ?
C005 P001 C004 109.97(6) . . ?
C00B P001 C00F 110.34(7) . . ?
C005 P001 C00F 107.27(6) . . ?
C004 P001 C00F 111.86(6) . . ?
C00G B1 C009 110.03(13) . . ?
C00G B1 H2 107.8(11) . . ?
C009 B1 H2 108.4(11) . . ?
C00G B1 H1 110.8(10) . . ?
C009 B1 H1 108.5(10) . . ?
H2 B1 H1 111.3(15) . . ?
C007 C004 C006 120.28(12) . . ?
C007 C004 P001 120.50(10) . . ?
C006 C004 P001 119.16(10) . . ?
C008 C005 C00J 119.82(13) . . ?
C008 C005 P001 119.23(10) . . ?
C00J C005 P001 120.92(10) . . ?
C00C C006 C004 119.64(13) . . ?
C00C C006 H006 120.2 . . ?
C004 C006 H006 120.2 . . ?
C00N C007 C004 119.26(13) . . ?
C00N C007 H007 120.4 . . ?
C004 C007 H007 120.4 . . ?
C00E C008 C005 119.87(13) . . ?
C00E C008 H008 120.1 . . ?
C005 C008 H008 120.1 . . ?
N003 C009 B1 177.97(16) . . ?
C00U C00A C00B 119.15(14) . . ?
C00U C00A H00A 120.4 . . ?
C00B C00A H00A 120.4 . . ?
C00A C00B C00L 120.50(13) . . ?
C00A C00B P001 121.21(10) . . ?
C00L C00B P001 118.08(10) . . ?
C00H C00C C006 120.06(13) . . ?
C00H C00C H00C 120.0 . . ?
C006 C00C H00C 120.0 . . ?
C00E C00D C00K 120.09(13) . . ?
C00E C00D H00D 120.0 . . ?
C00K C00D H00D 120.0 . . ?
C008 C00E C00D 120.25(13) . . ?
C008 C00E H00E 119.9 . . ?
C00D C00E H00E 119.9 . . ?
C00I C00F P001 116.47(9) . . ?
C00I C00F H00B 108.2 . . ?
P001 C00F H00B 108.2 . . ?
C00I C00F H00F 108.2 . . ?
P001 C00F H00F 108.2 . . ?
H00B C00F H00F 107.3 . . ?
N002 C00G B1 178.80(16) . . ?
C00C C00H C00N 120.36(13) . . ?
C00C C00H H00H 119.8 . . ?
C00N C00H H00H 119.8 . . ?
C00O C00I C00M 119.26(13) . . ?
C00O C00I C00F 120.65(13) . . ?
C00M C00I C00F 120.03(13) . . ?
C00K C00J C005 119.65(13) . . ?
C00K C00J H00J 120.2 . . ?
C005 C00J H00J 120.2 . . ?
C00J C00K C00D 120.31(13) . . ?
C00J C00K H00K 119.8 . . ?
C00D C00K H00K 119.8 . . ?
C00Q C00L C00B 119.43(14) . . ?
C00Q C00L H00L 120.3 . . ?
C00B C00L H00L 120.3 . . ?
C00R C00M C00I 120.00(14) . . ?
C00R C00M H00M 120.0 . . ?
C00I C00M H00M 120.0 . . ?
C00H C00N C007 120.39(14) . . ?
C00H C00N H00N 119.8 . . ?
C007 C00N H00N 119.8 . . ?
C00P C00O C00I 120.41(14) . . ?
C00P C00O H00O 119.8 . . ?
C00I C00O H00O 119.8 . . ?
C00O C00P C00S 119.95(15) . . ?
C00O C00P H00P 120.0 . . ?
C00S C00P H00P 120.0 . . ?
C00L C00Q C00T 120.09(14) . . ?
C00L C00Q H00Q 120.0 . . ?
C00T C00Q H00Q 120.0 . . ?
C00S C00R C00M 120.38(14) . . ?
C00S C00R H00R 119.8 . . ?
C00M C00R H00R 119.8 . . ?
C00R C00S C00P 119.97(14) . . ?
C00R C00S H00S 120.0 . . ?
C00P C00S H00S 120.0 . . ?
C00U C00T C00Q 120.44(14) . . ?
C00U C00T H00T 119.8 . . ?
C00Q C00T H00T 119.8 . . ?
C00T C00U C00A 120.37(15) . . ?
C00T C00U H00U 119.8 . . ?
C00A C00U H00U 119.8 . . ?

_refine_diff_density_max         0.352
_refine_diff_density_min         -0.373
_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_RaWi046_JaRi_twin1_hklf5
_database_code_depnum_ccdc_archive 'CCDC 2216854'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2022-11-01 deposited with the CCDC.	2023-01-18 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         'C25 H22 P, C2 B F2 N2'
_chemical_formula_sum            'C27 H22 B F2 N2 P'
_chemical_formula_weight         454.24

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   13.34210(10)
_cell_length_b                   17.2505(2)
_cell_length_c                   20.2011(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.9740(10)
_cell_angle_gamma                90
_cell_volume                     4638.26(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18554
_cell_measurement_theta_min      4.2150
_cell_measurement_theta_max      77.1720

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    1.329
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87181
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            17182
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.320
_diffrn_reflns_theta_max         77.495
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17182
_reflns_number_gt                15279
_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_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 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)+(0.0625P)²+3.4393P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17182
_refine_ls_number_parameters     596
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0931
_refine_ls_wR_factor_gt          0.0891
_refine_ls_goodness_of_fit_ref   0.742
_refine_ls_restrained_S_all      0.742
_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
P1 P 0.24109(3) 0.72444(2) 0.37048(2) 0.01497(8) Uani 1 1 d . . . . .
F1 F 0.16953(9) 0.57906(7) 0.56198(6) 0.0406(3) Uani 1 1 d . . . . .
N1 N 0.31059(13) 0.52947(10) 0.70966(8) 0.0330(3) Uani 1 1 d . . . . .
C1 C 0.26309(13) 0.52255(9) 0.66074(8) 0.0233(3) Uani 1 1 d . . . . .
B1 B 0.19804(15) 0.50881(12) 0.59042(9) 0.0255(4) Uani 1 1 d . . . . .
P2 P 0.27095(3) 0.20096(2) 0.34029(2) 0.01579(9) Uani 1 1 d . . . . .
F2 F 0.25674(8) 0.46657(7) 0.54899(5) 0.0384(3) Uani 1 1 d . . . . .
N2 N 0.02757(12) 0.42453(9) 0.61592(8) 0.0307(3) Uani 1 1 d . . . . .
C2 C 0.09770(13) 0.45903(10) 0.60515(8) 0.0237(3) Uani 1 1 d . . . . .
B2 B 0.31756(14) 0.53100(11) 0.12818(9) 0.0221(4) Uani 1 1 d . . . . .
F3 F 0.41660(8) 0.54483(6) 0.15098(5) 0.0295(2) Uani 1 1 d . . . . .
N3 N 0.20319(12) 0.47731(9) 0.22815(8) 0.0300(3) Uani 1 1 d . . . . .
C3 C 0.25262(13) 0.49934(9) 0.18798(8) 0.0228(3) Uani 1 1 d . . . . .
F4 F 0.27319(8) 0.59803(6) 0.10214(5) 0.0338(3) Uani 1 1 d . . . . .
N4 N 0.31096(11) 0.41635(9) 0.03144(7) 0.0279(3) Uani 1 1 d . . . . .
C4 C 0.31438(12) 0.46403(10) 0.07084(8) 0.0218(3) Uani 1 1 d . . . . .
C5 C 0.31836(11) 0.63955(9) 0.36538(8) 0.0180(3) Uani 1 1 d . . . . .
C6 C 0.40032(12) 0.64270(10) 0.32580(8) 0.0236(3) Uani 1 1 d . . . . .
H6 H 0.414692 0.689080 0.302933 0.028 Uiso 1 1 calc R U . . .
C7 C 0.46036(13) 0.57786(11) 0.32012(9) 0.0278(4) Uani 1 1 d . . . . .
H7 H 0.515403 0.579445 0.292726 0.033 Uiso 1 1 calc R U . . .
C8 C 0.44015(13) 0.51060(10) 0.35441(9) 0.0279(4) Uani 1 1 d . . . . .
H8 H 0.481839 0.466385 0.350676 0.033 Uiso 1 1 calc R U . . .
C9 C 0.35942(13) 0.50745(10) 0.39417(9) 0.0266(4) Uani 1 1 d . . . . .
H9 H 0.346473 0.461380 0.417886 0.032 Uiso 1 1 calc R U . . .
C10 C 0.29751(12) 0.57171(9) 0.39927(8) 0.0223(3) Uani 1 1 d . . . . .
H10 H 0.241377 0.569386 0.425681 0.027 Uiso 1 1 calc R U . . .
C11 C 0.17787(11) 0.74311(9) 0.29081(7) 0.0165(3) Uani 1 1 d . . . . .
C12 C 0.13097(12) 0.81477(9) 0.27861(8) 0.0207(3) Uani 1 1 d . . . . .
H12 H 0.131106 0.852681 0.312725 0.025 Uiso 1 1 calc R U . . .
C13 C 0.08437(13) 0.83018(10) 0.21664(8) 0.0241(3) Uani 1 1 d . . . . .
H13 H 0.053239 0.879028 0.208081 0.029 Uiso 1 1 calc R U . . .
C14 C 0.08298(13) 0.77438(11) 0.16686(8) 0.0251(3) Uani 1 1 d . . . . .
H14 H 0.050761 0.785083 0.124434 0.030 Uiso 1 1 calc R U . . .
C15 C 0.12851(13) 0.70331(11) 0.17917(8) 0.0256(4) Uani 1 1 d . . . . .
H15 H 0.127125 0.665225 0.145149 0.031 Uiso 1 1 calc R U . . .
C16 C 0.17633(12) 0.68723(9) 0.24104(8) 0.0208(3) Uani 1 1 d . . . . .
H16 H 0.207734 0.638420 0.249271 0.025 Uiso 1 1 calc R U . . .
C18 C 0.35176(11) 0.81815(9) 0.45924(7) 0.0177(3) Uani 1 1 d . . . . .
H18 H 0.336323 0.781085 0.491793 0.021 Uiso 1 1 calc R U . . .
C17 C 0.31703(11) 0.80777(8) 0.39296(7) 0.0158(3) Uani 1 1 d . . . . .
C19 C 0.40896(12) 0.88299(9) 0.47719(8) 0.0194(3) Uani 1 1 d . . . . .
H19 H 0.432691 0.890397 0.522175 0.023 Uiso 1 1 calc R U . . .
C20 C 0.43158(12) 0.93706(9) 0.42951(8) 0.0190(3) Uani 1 1 d . . . . .
H20 H 0.469773 0.981788 0.442184 0.023 Uiso 1 1 calc R U . . .
C21 C 0.39874(11) 0.92617(9) 0.36346(8) 0.0187(3) Uani 1 1 d . . . . .
H21 H 0.415054 0.963035 0.330974 0.022 Uiso 1 1 calc R U . . .
C22 C 0.34200(11) 0.86128(9) 0.34502(7) 0.0177(3) Uani 1 1 d . . . . .
H22 H 0.320182 0.853306 0.299763 0.021 Uiso 1 1 calc R U . . .
C23 C 0.15168(12) 0.70618(9) 0.43251(8) 0.0184(3) Uani 1 1 d . . . . .
H23A H 0.111079 0.660150 0.418780 0.022 Uiso 1 1 calc R U . . .
H23B H 0.189412 0.693507 0.475062 0.022 Uiso 1 1 calc R U . . .
C24 C 0.08114(11) 0.77288(9) 0.44401(8) 0.0185(3) Uani 1 1 d . . . . .
C25 C -0.00730(12) 0.78220(10) 0.40345(8) 0.0229(3) Uani 1 1 d . . . . .
H25 H -0.021635 0.748151 0.367055 0.027 Uiso 1 1 calc R U . . .
C26 C -0.07436(13) 0.84122(10) 0.41626(9) 0.0257(4) Uani 1 1 d . . . . .
H26 H -0.134321 0.847432 0.388560 0.031 Uiso 1 1 calc R U . . .
C27 C -0.05382(13) 0.89100(10) 0.46937(9) 0.0271(4) Uani 1 1 d . . . . .
H27 H -0.099745 0.931227 0.478033 0.032 Uiso 1 1 calc R U . . .
C28 C 0.03351(13) 0.88214(10) 0.50979(9) 0.0250(3) Uani 1 1 d . . . . .
H28 H 0.047378 0.916211 0.546218 0.030 Uiso 1 1 calc R U . . .
C29 C 0.10099(12) 0.82339(10) 0.49712(8) 0.0215(3) Uani 1 1 d . . . . .
H29 H 0.160992 0.817676 0.524855 0.026 Uiso 1 1 calc R U . . .
C30 C 0.20504(11) 0.27851(9) 0.37751(7) 0.0170(3) Uani 1 1 d . . . . .
C31 C 0.17720(12) 0.26744(9) 0.44264(8) 0.0202(3) Uani 1 1 d . . . . .
H31 H 0.194045 0.220704 0.465672 0.024 Uiso 1 1 calc R U . . .
C32 C 0.12502(12) 0.32528(10) 0.47287(8) 0.0228(3) Uani 1 1 d . . . . .
H32 H 0.106317 0.318305 0.517003 0.027 Uiso 1 1 calc R U . . .
C33 C 0.09972(12) 0.39355(10) 0.43920(8) 0.0221(3) Uani 1 1 d . . . . .
H33 H 0.064235 0.433127 0.460431 0.027 Uiso 1 1 calc R U . . .
C34 C 0.12625(12) 0.40392(9) 0.37460(8) 0.0205(3) Uani 1 1 d . . . . .
H34 H 0.108621 0.450600 0.351706 0.025 Uiso 1 1 calc R U . . .
C35 C 0.17837(11) 0.34656(9) 0.34320(8) 0.0183(3) Uani 1 1 d . . . . .
H35 H 0.195748 0.353514 0.298771 0.022 Uiso 1 1 calc R U . . .
C36 C 0.31166(12) 0.23013(9) 0.26118(8) 0.0189(3) Uani 1 1 d . . . . .
C37 C 0.36242(12) 0.30067(9) 0.25610(8) 0.0212(3) Uani 1 1 d . . . . .
H37 H 0.372983 0.333456 0.293723 0.025 Uiso 1 1 calc R U . . .
C38 C 0.39718(13) 0.32227(10) 0.19558(9) 0.0259(4) Uani 1 1 d . . . . .
H38 H 0.431142 0.370288 0.191722 0.031 Uiso 1 1 calc R U . . .
C39 C 0.38264(14) 0.27423(11) 0.14074(9) 0.0303(4) Uani 1 1 d . . . . .
H39 H 0.406792 0.289471 0.099550 0.036 Uiso 1 1 calc R U . . .
C40 C 0.33308(15) 0.20411(11) 0.14569(9) 0.0308(4) Uani 1 1 d . . . . .
H40 H 0.323408 0.171347 0.107992 0.037 Uiso 1 1 calc R U . . .
C41 C 0.29745(13) 0.18171(10) 0.20602(8) 0.0244(3) Uani 1 1 d . . . . .
H41 H 0.263591 0.133599 0.209587 0.029 Uiso 1 1 calc R U . . .
C42 C 0.18756(12) 0.11946(9) 0.33208(7) 0.0180(3) Uani 1 1 d . . . . .
C43 C 0.10448(12) 0.12257(10) 0.28578(8) 0.0224(3) Uani 1 1 d . . . . .
H43 H 0.095737 0.165607 0.256613 0.027 Uiso 1 1 calc R U . . .
C44 C 0.03509(13) 0.06267(10) 0.28264(8) 0.0240(3) Uani 1 1 d . . . . .
H44 H -0.020285 0.063845 0.250456 0.029 Uiso 1 1 calc R U . . .
C45 C 0.04661(13) 0.00096(9) 0.32659(8) 0.0231(3) Uani 1 1 d . . . . .
H45 H -0.001864 -0.039458 0.325032 0.028 Uiso 1 1 calc R U . . .
C46 C 0.12835(13) -0.00208(9) 0.37274(8) 0.0229(3) Uani 1 1 d . . . . .
H46 H 0.135703 -0.044579 0.402591 0.027 Uiso 1 1 calc R U . . .
C47 C 0.19958(12) 0.05678(9) 0.37552(8) 0.0197(3) Uani 1 1 d . . . . .
H47 H 0.256065 0.054349 0.406775 0.024 Uiso 1 1 calc R U . . .
C48 C 0.37991(12) 0.17354(9) 0.39436(8) 0.0200(3) Uani 1 1 d . . . . .
H48A H 0.356572 0.153744 0.436640 0.024 Uiso 1 1 calc R U . . .
H48B H 0.415430 0.130733 0.373229 0.024 Uiso 1 1 calc R U . . .
C49 C 0.45344(12) 0.23913(9) 0.40949(8) 0.0202(3) Uani 1 1 d . . . . .
C50 C 0.54002(13) 0.24604(10) 0.37500(8) 0.0245(3) Uani 1 1 d . . . . .
H50 H 0.552451 0.210175 0.340840 0.029 Uiso 1 1 calc R U . . .
C51 C 0.60818(13) 0.30540(11) 0.39058(9) 0.0296(4) Uani 1 1 d . . . . .
H51 H 0.666973 0.310001 0.366898 0.036 Uiso 1 1 calc R U . . .
C52 C 0.59081(14) 0.35780(11) 0.44043(9) 0.0297(4) Uani 1 1 d . . . . .
H52 H 0.637358 0.398462 0.450649 0.036 Uiso 1 1 calc R U . . .
C53 C 0.50542(14) 0.35091(10) 0.47541(9) 0.0277(4) Uani 1 1 d . . . . .
H53 H 0.493739 0.386508 0.509928 0.033 Uiso 1 1 calc R U . . .
C54 C 0.43695(13) 0.29181(10) 0.45987(8) 0.0235(3) Uani 1 1 d . . . . .
H54 H 0.378401 0.287307 0.483818 0.028 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
P1 C11 1.7936(15) . ?
P1 C5 1.7980(16) . ?
P1 C17 1.7987(15) . ?
P1 C23 1.8166(16) . ?
F1 B1 1.383(2) . ?
N1 C1 1.143(2) . ?
C1 B1 1.630(2) . ?
B1 F2 1.391(2) . ?
B1 C2 1.635(3) . ?
P2 C42 1.7935(16) . ?
P2 C30 1.7944(16) . ?
P2 C36 1.7951(16) . ?
P2 C48 1.8193(16) . ?
N2 C2 1.143(2) . ?
B2 F4 1.386(2) . ?
B2 F3 1.389(2) . ?
B2 C3 1.629(2) . ?
B2 C4 1.634(2) . ?
N3 C3 1.145(2) . ?
N4 C4 1.143(2) . ?
C5 C10 1.394(2) . ?
C5 C6 1.400(2) . ?
C6 C7 1.385(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.392(2) . ?
C11 C12 1.400(2) . ?
C12 C13 1.384(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C18 C19 1.388(2) . ?
C18 C17 1.398(2) . ?
C18 H18 0.9500 . ?
C17 C22 1.395(2) . ?
C19 C20 1.389(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.515(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C29 1.393(2) . ?
C24 C25 1.399(2) . ?
C25 C26 1.391(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(2) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.397(2) . ?
C30 C31 1.405(2) . ?
C31 C32 1.383(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(2) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.395(2) . ?
C36 C37 1.400(2) . ?
C37 C38 1.388(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.386(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.393(2) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C47 1.395(2) . ?
C42 C43 1.401(2) . ?
C43 C44 1.386(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.389(2) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.515(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C54 1.393(2) . ?
C49 C50 1.395(2) . ?
C50 C51 1.391(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.385(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.387(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.390(2) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?

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
C11 P1 C5 109.31(7) . . ?
C11 P1 C17 107.75(7) . . ?
C5 P1 C17 110.49(7) . . ?
C11 P1 C23 111.08(7) . . ?
C5 P1 C23 107.75(7) . . ?
C17 P1 C23 110.47(7) . . ?
N1 C1 B1 177.29(19) . . ?
F1 B1 F2 111.04(15) . . ?
F1 B1 C1 110.44(15) . . ?
F2 B1 C1 108.21(15) . . ?
F1 B1 C2 109.30(15) . . ?
F2 B1 C2 109.66(15) . . ?
C1 B1 C2 108.13(14) . . ?
C42 P2 C30 107.72(7) . . ?
C42 P2 C36 111.18(7) . . ?
C30 P2 C36 110.57(7) . . ?
C42 P2 C48 108.45(7) . . ?
C30 P2 C48 109.68(7) . . ?
C36 P2 C48 109.20(7) . . ?
N2 C2 B1 179.45(19) . . ?
F4 B2 F3 110.73(15) . . ?
F4 B2 C3 109.02(14) . . ?
F3 B2 C3 110.75(14) . . ?
F4 B2 C4 109.34(14) . . ?
F3 B2 C4 109.49(13) . . ?
C3 B2 C4 107.43(14) . . ?
N3 C3 B2 176.95(18) . . ?
N4 C4 B2 178.68(18) . . ?
C10 C5 C6 120.25(15) . . ?
C10 C5 P1 121.40(12) . . ?
C6 C5 P1 118.35(12) . . ?
C7 C6 C5 119.68(16) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 120.03(16) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 120.46(16) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C10 120.02(16) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C5 119.55(16) . . ?
C9 C10 H10 120.2 . . ?
C5 C10 H10 120.2 . . ?
C16 C11 C12 120.03(14) . . ?
C16 C11 P1 120.42(12) . . ?
C12 C11 P1 119.55(12) . . ?
C13 C12 C11 119.75(15) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.22(15) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 119.98(15) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.43(15) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 119.58(15) . . ?
C15 C16 H16 120.2 . . ?
C11 C16 H16 120.2 . . ?
C19 C18 C17 119.56(14) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C22 C17 C18 120.07(14) . . ?
C22 C17 P1 120.72(11) . . ?
C18 C17 P1 119.21(12) . . ?
C18 C19 C20 120.13(14) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 120.43(14) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 119.83(14) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C17 119.96(14) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C24 C23 P1 114.76(11) . . ?
C24 C23 H23A 108.6 . . ?
P1 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
P1 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C29 C24 C25 119.14(15) . . ?
C29 C24 C23 120.42(14) . . ?
C25 C24 C23 120.36(14) . . ?
C26 C25 C24 120.16(16) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 120.12(16) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 120.08(16) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.07(16) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C24 120.43(16) . . ?
C28 C29 H29 119.8 . . ?
C24 C29 H29 119.8 . . ?
C35 C30 C31 120.28(14) . . ?
C35 C30 P2 122.28(12) . . ?
C31 C30 P2 117.39(12) . . ?
C32 C31 C30 119.30(15) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C33 120.52(15) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 120.04(15) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.43(15) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C30 119.40(14) . . ?
C34 C35 H35 120.3 . . ?
C30 C35 H35 120.3 . . ?
C41 C36 C37 120.10(15) . . ?
C41 C36 P2 120.70(12) . . ?
C37 C36 P2 119.12(12) . . ?
C38 C37 C36 119.39(16) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C39 C38 C37 120.43(16) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 120.35(16) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 119.92(17) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C36 119.80(16) . . ?
C40 C41 H41 120.1 . . ?
C36 C41 H41 120.1 . . ?
C47 C42 C43 120.05(14) . . ?
C47 C42 P2 120.40(12) . . ?
C43 C42 P2 119.27(12) . . ?
C44 C43 C42 119.81(15) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 119.91(16) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 120.43(15) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 120.25(15) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C46 C47 C42 119.52(15) . . ?
C46 C47 H47 120.2 . . ?
C42 C47 H47 120.2 . . ?
C49 C48 P2 113.98(11) . . ?
C49 C48 H48A 108.8 . . ?
P2 C48 H48A 108.8 . . ?
C49 C48 H48B 108.8 . . ?
P2 C48 H48B 108.8 . . ?
H48A C48 H48B 107.7 . . ?
C54 C49 C50 119.17(15) . . ?
C54 C49 C48 120.12(15) . . ?
C50 C49 C48 120.68(15) . . ?
C51 C50 C49 120.07(17) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C52 C51 C50 120.36(17) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C51 C52 C53 119.97(16) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 C54 119.87(17) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C53 C54 C49 120.57(16) . . ?
C53 C54 H54 119.7 . . ?
C49 C54 H54 119.7 . . ?

_refine_diff_density_max         0.370
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.042

####################################################################### 
# 
# 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_LuZa027_JaRi_a
_database_code_depnum_ccdc_archive 'CCDC 2216857'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2022-11-01 deposited with the CCDC.	2023-01-18 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         'C25 H22 P, C3 H B N3'
_chemical_formula_sum            'C28 H23 B N3 P'
_chemical_formula_weight         443.27

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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   13.42690(10)
_cell_length_b                   17.48500(10)
_cell_length_c                   20.6372(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4844.98(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    95(2)
_cell_measurement_reflns_used    17867
_cell_measurement_theta_min      2.5360
_cell_measurement_theta_max      77.3230

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.411
_exptl_crystal_size_mid          0.285
_exptl_crystal_size_min          0.231
_exptl_absorpt_coefficient_mu    1.151
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72942
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.375
_oxdiff_exptl_absorpt_empirical_full_max 3.797
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      95(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            27306
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.285
_diffrn_reflns_theta_max         77.484
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5067
_reflns_number_gt                4655
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+2.1091P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5067
_refine_ls_number_parameters     302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0921
_refine_ls_wR_factor_gt          0.0901
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
P001 P 0.74118(2) 0.27119(2) 0.35601(2) 0.01555(9) Uani 1 1 d . . . . .
B1 B 0.71565(11) 0.53158(8) 0.61507(7) 0.0232(3) Uani 1 1 d . . . . .
H1 H 0.7607(13) 0.5763(9) 0.5907(8) 0.031(4) Uiso 1 1 d . . . . .
N002 N 0.68540(9) 0.41293(7) 0.53103(6) 0.0339(3) Uani 1 1 d . . . . .
N003 N 0.53569(10) 0.59400(7) 0.64782(6) 0.0317(3) Uani 1 1 d . . . . .
N004 N 0.81848(9) 0.48295(7) 0.72187(6) 0.0337(3) Uani 1 1 d . . . . .
C005 C 0.81649(9) 0.19428(6) 0.38605(5) 0.0175(2) Uani 1 1 d . . . . .
C006 C 0.83636(9) 0.12961(7) 0.34895(6) 0.0191(2) Uani 1 1 d . . . . .
H006 H 0.810661 0.125664 0.306194 0.023 Uiso 1 1 calc R U . . .
C007 C 0.69029(9) 0.24521(7) 0.27869(6) 0.0181(2) Uani 1 1 d . . . . .
C008 C 0.81806(9) 0.35463(7) 0.34866(6) 0.0182(2) Uani 1 1 d . . . . .
C009 C 0.57534(9) 0.22622(7) 0.43053(6) 0.0206(2) Uani 1 1 d . . . . .
C00A C 0.48618(10) 0.21428(7) 0.39728(6) 0.0237(3) Uani 1 1 d . . . . .
H00A H 0.469207 0.246291 0.361760 0.028 Uiso 1 1 calc R U . . .
C00B C 0.90642(10) 0.34922(7) 0.31328(6) 0.0239(3) Uani 1 1 d . . . . .
H00B H 0.923974 0.302421 0.292875 0.029 Uiso 1 1 calc R U . . .
C00C C 0.89389(9) 0.07075(7) 0.37452(7) 0.0231(3) Uani 1 1 d . . . . .
H00C H 0.907182 0.026384 0.349396 0.028 Uiso 1 1 calc R U . . .
C00D C 0.79252(9) 0.42320(7) 0.37910(6) 0.0213(2) Uani 1 1 d . . . . .
H00D H 0.732131 0.427225 0.402843 0.026 Uiso 1 1 calc R U . . .
C00E C 0.63612(9) 0.17706(7) 0.27268(6) 0.0214(2) Uani 1 1 d . . . . .
H00E H 0.627260 0.144699 0.309200 0.026 Uiso 1 1 calc R U . . .
C00F C 0.64209(9) 0.29249(7) 0.41278(6) 0.0205(2) Uani 1 1 d . . . . .
H00F H 0.672356 0.312745 0.453014 0.025 Uiso 1 1 calc R U . . .
H00G H 0.600254 0.333588 0.394123 0.025 Uiso 1 1 calc R U . . .
C00G C 0.85702(9) 0.20122(7) 0.44856(6) 0.0233(3) Uani 1 1 d . . . . .
H00H H 0.845242 0.245966 0.473525 0.028 Uiso 1 1 calc R U . . .
C00H C 0.77400(9) 0.50263(7) 0.67737(6) 0.0235(3) Uani 1 1 d . . . . .
C00I C 0.85630(10) 0.48544(7) 0.37430(7) 0.0248(3) Uani 1 1 d . . . . .
H00I H 0.839874 0.532051 0.395400 0.030 Uiso 1 1 calc R U . . .
C00J C 0.93180(9) 0.07702(8) 0.43680(7) 0.0267(3) Uani 1 1 d . . . . .
H00J H 0.970047 0.036385 0.454529 0.032 Uiso 1 1 calc R U . . .
C00K C 0.69772(9) 0.46242(8) 0.56651(6) 0.0240(3) Uani 1 1 d . . . . .
C00L C 0.61129(10) 0.56737(7) 0.63503(6) 0.0243(3) Uani 1 1 d . . . . .
C00M C 0.59894(10) 0.17865(8) 0.48246(6) 0.0249(3) Uani 1 1 d . . . . .
H00M H 0.659571 0.186071 0.505343 0.030 Uiso 1 1 calc R U . . .
C00N C 0.59548(10) 0.15699(7) 0.21327(7) 0.0262(3) Uani 1 1 d . . . . .
H00N H 0.559111 0.110650 0.209054 0.031 Uiso 1 1 calc R U . . .
C00O C 0.91426(10) 0.14228(8) 0.47345(6) 0.0274(3) Uani 1 1 d . . . . .
H00O H 0.941648 0.146474 0.515742 0.033 Uiso 1 1 calc R U . . .
C00P C 0.94365(10) 0.48005(7) 0.33899(6) 0.0248(3) Uani 1 1 d . . . . .
H00P H 0.986809 0.522962 0.335973 0.030 Uiso 1 1 calc R U . . .
C00Q C 0.60779(11) 0.20434(8) 0.16011(7) 0.0309(3) Uani 1 1 d . . . . .
H00Q H 0.579727 0.190582 0.119491 0.037 Uiso 1 1 calc R U . . .
C00R C 0.96849(10) 0.41227(8) 0.30798(7) 0.0261(3) Uani 1 1 d . . . . .
H00R H 1.027923 0.409073 0.283150 0.031 Uiso 1 1 calc R U . . .
C00S C 0.42199(10) 0.15576(8) 0.41584(7) 0.0278(3) Uani 1 1 d . . . . .
H00S H 0.361535 0.147835 0.392889 0.033 Uiso 1 1 calc R U . . .
C00T C 0.44616(10) 0.10892(8) 0.46785(7) 0.0286(3) Uani 1 1 d . . . . .
H00T H 0.402178 0.069110 0.480600 0.034 Uiso 1 1 calc R U . . .
C00U C 0.70260(11) 0.29267(7) 0.22516(6) 0.0265(3) Uani 1 1 d . . . . .
H00U H 0.739136 0.338989 0.228930 0.032 Uiso 1 1 calc R U . . .
C00V C 0.53449(11) 0.12036(8) 0.50110(7) 0.0295(3) Uani 1 1 d . . . . .
H00V H 0.551109 0.088350 0.536694 0.035 Uiso 1 1 calc R U . . .
C00W C 0.66098(13) 0.27170(8) 0.16617(7) 0.0345(3) Uani 1 1 d . . . . .
H00W H 0.669144 0.304007 0.129547 0.041 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
P001 C005 1.7931(12) . ?
P001 C008 1.7936(12) . ?
P001 C007 1.7943(12) . ?
P001 C00F 1.8115(12) . ?
B1 C00H 1.5884(19) . ?
B1 C00L 1.589(2) . ?
B1 C00K 1.5889(19) . ?
B1 H1 1.110(17) . ?
N002 C00K 1.1456(18) . ?
N003 C00L 1.1475(19) . ?
N004 C00H 1.1482(18) . ?
C005 C006 1.3913(16) . ?
C005 C00G 1.4055(16) . ?
C006 C00C 1.3908(17) . ?
C006 H006 0.9500 . ?
C007 C00U 1.3915(17) . ?
C007 C00E 1.4015(17) . ?
C008 C00D 1.3963(17) . ?
C008 C00B 1.3963(18) . ?
C009 C00M 1.3931(18) . ?
C009 C00A 1.3956(18) . ?
C009 C00F 1.5101(16) . ?
C00A C00S 1.3916(18) . ?
C00A H00A 0.9500 . ?
C00B C00R 1.3862(18) . ?
C00B H00B 0.9500 . ?
C00C C00J 1.3867(19) . ?
C00C H00C 0.9500 . ?
C00D C00I 1.3884(17) . ?
C00D H00D 0.9500 . ?
C00E C00N 1.3871(17) . ?
C00E H00E 0.9500 . ?
C00F H00F 0.9900 . ?
C00F H00G 0.9900 . ?
C00G C00O 1.3844(19) . ?
C00G H00H 0.9500 . ?
C00I C00P 1.384(2) . ?
C00I H00I 0.9500 . ?
C00J C00O 1.389(2) . ?
C00J H00J 0.9500 . ?
C00M C00V 1.3913(19) . ?
C00M H00M 0.9500 . ?
C00N C00Q 1.384(2) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00P C00R 1.3877(19) . ?
C00P H00P 0.9500 . ?
C00Q C00W 1.383(2) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00S C00T 1.389(2) . ?
C00S H00S 0.9500 . ?
C00T C00V 1.385(2) . ?
C00T H00T 0.9500 . ?
C00U C00W 1.3888(19) . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?

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
C005 P001 C008 108.35(5) . . ?
C005 P001 C007 109.41(5) . . ?
C008 P001 C007 110.48(5) . . ?
C005 P001 C00F 110.17(6) . . ?
C008 P001 C00F 108.07(6) . . ?
C007 P001 C00F 110.33(6) . . ?
C00H B1 C00L 110.53(11) . . ?
C00H B1 C00K 110.05(11) . . ?
C00L B1 C00K 109.25(11) . . ?
C00H B1 H1 108.8(9) . . ?
C00L B1 H1 108.7(9) . . ?
C00K B1 H1 109.4(9) . . ?
C006 C005 C00G 120.07(11) . . ?
C006 C005 P001 121.83(9) . . ?
C00G C005 P001 118.09(9) . . ?
C00C C006 C005 119.94(11) . . ?
C00C C006 H006 120.0 . . ?
C005 C006 H006 120.0 . . ?
C00U C007 C00E 119.90(11) . . ?
C00U C007 P001 120.65(9) . . ?
C00E C007 P001 119.44(9) . . ?
C00D C008 C00B 120.14(11) . . ?
C00D C008 P001 121.27(9) . . ?
C00B C008 P001 118.56(9) . . ?
C00M C009 C00A 118.95(11) . . ?
C00M C009 C00F 120.65(11) . . ?
C00A C009 C00F 120.30(11) . . ?
C00S C00A C009 120.39(12) . . ?
C00S C00A H00A 119.8 . . ?
C009 C00A H00A 119.8 . . ?
C00R C00B C008 119.88(12) . . ?
C00R C00B H00B 120.1 . . ?
C008 C00B H00B 120.1 . . ?
C00J C00C C006 119.80(12) . . ?
C00J C00C H00C 120.1 . . ?
C006 C00C H00C 120.1 . . ?
C00I C00D C008 119.30(12) . . ?
C00I C00D H00D 120.3 . . ?
C008 C00D H00D 120.3 . . ?
C00N C00E C007 119.83(12) . . ?
C00N C00E H00E 120.1 . . ?
C007 C00E H00E 120.1 . . ?
C009 C00F P001 115.79(8) . . ?
C009 C00F H00F 108.3 . . ?
P001 C00F H00F 108.3 . . ?
C009 C00F H00G 108.3 . . ?
P001 C00F H00G 108.3 . . ?
H00F C00F H00G 107.4 . . ?
C00O C00G C005 119.42(12) . . ?
C00O C00G H00H 120.3 . . ?
C005 C00G H00H 120.3 . . ?
N004 C00H B1 178.03(14) . . ?
C00P C00I C00D 120.46(12) . . ?
C00P C00I H00I 119.8 . . ?
C00D C00I H00I 119.8 . . ?
C00C C00J C00O 120.49(12) . . ?
C00C C00J H00J 119.8 . . ?
C00O C00J H00J 119.8 . . ?
N002 C00K B1 179.30(15) . . ?
N003 C00L B1 178.19(14) . . ?
C00V C00M C009 120.57(12) . . ?
C00V C00M H00M 119.7 . . ?
C009 C00M H00M 119.7 . . ?
C00Q C00N C00E 120.14(12) . . ?
C00Q C00N H00N 119.9 . . ?
C00E C00N H00N 119.9 . . ?
C00G C00O C00J 120.24(12) . . ?
C00G C00O H00O 119.9 . . ?
C00J C00O H00O 119.9 . . ?
C00I C00P C00R 120.30(11) . . ?
C00I C00P H00P 119.8 . . ?
C00R C00P H00P 119.8 . . ?
C00W C00Q C00N 119.95(12) . . ?
C00W C00Q H00Q 120.0 . . ?
C00N C00Q H00Q 120.0 . . ?
C00B C00R C00P 119.89(12) . . ?
C00B C00R H00R 120.1 . . ?
C00P C00R H00R 120.1 . . ?
C00T C00S C00A 120.12(13) . . ?
C00T C00S H00S 119.9 . . ?
C00A C00S H00S 119.9 . . ?
C00V C00T C00S 119.87(12) . . ?
C00V C00T H00T 120.1 . . ?
C00S C00T H00T 120.1 . . ?
C00W C00U C007 119.38(12) . . ?
C00W C00U H00U 120.3 . . ?
C007 C00U H00U 120.3 . . ?
C00T C00V C00M 120.10(13) . . ?
C00T C00V H00V 119.9 . . ?
C00M C00V H00V 119.9 . . ?
C00Q C00W C00U 120.80(13) . . ?
C00Q C00W H00W 119.6 . . ?
C00U C00W H00W 119.6 . . ?

_refine_diff_density_max         0.310
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_LuZa028_JaRi_a
_database_code_depnum_ccdc_archive 'CCDC 2216856'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2022-11-01 deposited with the CCDC.	2023-01-18 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         'C25 H22 P, C3  B F N3'
_chemical_formula_sum            'C28 H22 B F N3 P'
_chemical_formula_weight         461.26

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   13.44770(10)
_cell_length_b                   17.6586(2)
_cell_length_c                   20.6374(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4900.71(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18427
_cell_measurement_theta_min      4.3060
_cell_measurement_theta_max      77.2420

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_F_000             1920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.262
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.175
_exptl_absorpt_coefficient_mu    1.219
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.369
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.375
_oxdiff_exptl_absorpt_empirical_full_max 3.797
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            27804
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.285
_diffrn_reflns_theta_max         77.357
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5137
_reflns_number_gt                4753
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²+1.8917P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5137
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0908
_refine_ls_wR_factor_gt          0.0890
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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
P001 P 0.26292(2) 0.22863(2) 0.35699(2) 0.01593(9) Uani 1 1 d . . . . .
F002 F 0.27165(6) 0.41617(5) 0.58210(4) 0.0343(2) Uani 1 1 d . . . . .
N003 N 0.17755(9) 0.59163(7) 0.53509(6) 0.0341(3) Uani 1 1 d . . . . .
N004 N 0.03299(9) 0.41122(7) 0.64975(6) 0.0321(3) Uani 1 1 d . . . . .
N005 N 0.31722(9) 0.51864(7) 0.72282(6) 0.0352(3) Uani 1 1 d . . . . .
C006 C 0.18740(8) 0.30465(6) 0.38713(6) 0.0178(2) Uani 1 1 d . . . . .
C007 C 0.16715(8) 0.36849(7) 0.34982(6) 0.0199(2) Uani 1 1 d . . . . .
H007 H 0.192312 0.372171 0.306926 0.024 Uiso 1 1 calc R U . . .
C008 C 0.31433(8) 0.25487(6) 0.28008(6) 0.0189(2) Uani 1 1 d . . . . .
C009 C 0.18652(9) 0.14566(6) 0.34989(6) 0.0189(2) Uani 1 1 d . . . . .
C00A C 0.43056(9) 0.27329(6) 0.42942(6) 0.0197(2) Uani 1 1 d . . . . .
C00B C 0.36833(9) 0.32247(7) 0.27483(6) 0.0224(2) Uani 1 1 d . . . . .
H00B H 0.375901 0.354501 0.311485 0.027 Uiso 1 1 calc R U . . .
C00C C 0.21173(9) 0.07852(7) 0.38142(6) 0.0226(2) Uani 1 1 d . . . . .
H00C H 0.272022 0.074963 0.405213 0.027 Uiso 1 1 calc R U . . .
C00D C 0.36201(9) 0.20782(6) 0.41370(6) 0.0202(2) Uani 1 1 d . . . . .
H00A H 0.331867 0.189567 0.454579 0.024 Uiso 1 1 calc R U . . .
H00D H 0.402519 0.165937 0.395807 0.024 Uiso 1 1 calc R U . . .
C00E C 0.14768(9) 0.29804(7) 0.44979(6) 0.0226(2) Uani 1 1 d . . . . .
H00E H 0.159782 0.253834 0.474808 0.027 Uiso 1 1 calc R U . . .
C00F C 0.51991(9) 0.28210(7) 0.39594(6) 0.0236(3) Uani 1 1 d . . . . .
H00F H 0.536357 0.248289 0.361777 0.028 Uiso 1 1 calc R U . . .
C00G C 0.40740(9) 0.32340(7) 0.47925(6) 0.0239(2) Uani 1 1 d . . . . .
H00G H 0.346514 0.317975 0.502134 0.029 Uiso 1 1 calc R U . . .
C00H C 0.27341(9) 0.49914(7) 0.67830(6) 0.0241(3) Uani 1 1 d . . . . .
C00I C 0.09817(9) 0.15049(7) 0.31443(6) 0.0250(3) Uani 1 1 d . . . . .
H00I H 0.080871 0.196370 0.293207 0.030 Uiso 1 1 calc R U . . .
C00J C 0.19328(9) 0.54138(7) 0.56842(6) 0.0242(3) Uani 1 1 d . . . . .
C00K C 0.11006(9) 0.42683(7) 0.37547(7) 0.0234(3) Uani 1 1 d . . . . .
H00K H 0.096457 0.470629 0.350247 0.028 Uiso 1 1 calc R U . . .
C00L C 0.30387(10) 0.20799(7) 0.22623(6) 0.0252(3) Uani 1 1 d . . . . .
H00L H 0.267425 0.162060 0.229502 0.030 Uiso 1 1 calc R U . . .
C00M C 0.09078(9) 0.35638(8) 0.47481(6) 0.0264(3) Uani 1 1 d . . . . .
H00M H 0.063802 0.352363 0.517212 0.032 Uiso 1 1 calc R U . . .
C00N C 0.10922(10) 0.43558(7) 0.63628(6) 0.0245(3) Uani 1 1 d . . . . .
C00O C 0.58498(9) 0.34017(7) 0.41236(7) 0.0273(3) Uani 1 1 d . . . . .
H00O H 0.645721 0.345949 0.389375 0.033 Uiso 1 1 calc R U . . .
C00P C 0.41066(9) 0.34248(7) 0.21606(7) 0.0266(3) Uani 1 1 d . . . . .
H00P H 0.447014 0.388414 0.212404 0.032 Uiso 1 1 calc R U . . .
C00Q C 0.06049(9) 0.02161(7) 0.34230(7) 0.0262(3) Uani 1 1 d . . . . .
H00Q H 0.017281 -0.020860 0.339904 0.031 Uiso 1 1 calc R U . . .
C00R C 0.56146(10) 0.38968(7) 0.46221(7) 0.0283(3) Uani 1 1 d . . . . .
H00R H 0.606061 0.429297 0.473381 0.034 Uiso 1 1 calc R U . . .
C00S C 0.03588(9) 0.08813(7) 0.31033(7) 0.0272(3) Uani 1 1 d . . . . .
H00S H -0.023627 0.090950 0.285648 0.033 Uiso 1 1 calc R U . . .
C00T C 0.14774(10) 0.01685(7) 0.37768(7) 0.0268(3) Uani 1 1 d . . . . .
H00T H 0.163987 -0.028847 0.399541 0.032 Uiso 1 1 calc R U . . .
C00U C 0.47261(10) 0.38130(7) 0.49579(7) 0.0278(3) Uani 1 1 d . . . . .
H00U H 0.456462 0.415102 0.530024 0.033 Uiso 1 1 calc R U . . .
C00V C 0.40011(10) 0.29573(8) 0.16267(7) 0.0304(3) Uani 1 1 d . . . . .
H00V H 0.429359 0.309610 0.122492 0.036 Uiso 1 1 calc R U . . .
C00W C 0.07302(9) 0.42096(7) 0.43792(7) 0.0258(3) Uani 1 1 d . . . . .
H00W H 0.035190 0.461359 0.455709 0.031 Uiso 1 1 calc R U . . .
C00X C 0.34708(11) 0.22880(8) 0.16765(7) 0.0323(3) Uani 1 1 d . . . . .
H00X H 0.340154 0.196907 0.130854 0.039 Uiso 1 1 calc R U . . .
B00Y B 0.21517(10) 0.47026(8) 0.61497(7) 0.0226(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
P001 C008 1.7922(12) . ?
P001 C006 1.7945(11) . ?
P001 C009 1.7954(12) . ?
P001 C00D 1.8112(12) . ?
F002 B00Y 1.3962(15) . ?
N003 C00J 1.1426(18) . ?
N004 C00N 1.1459(18) . ?
N005 C00H 1.1446(18) . ?
C006 C007 1.3920(16) . ?
C006 C00E 1.4040(16) . ?
C007 C00K 1.3895(17) . ?
C007 H007 0.9500 . ?
C008 C00L 1.3929(17) . ?
C008 C00B 1.4015(16) . ?
C009 C00C 1.3942(17) . ?
C009 C00I 1.3980(17) . ?
C00A C00G 1.3921(17) . ?
C00A C00F 1.3947(17) . ?
C00A C00D 1.5138(16) . ?
C00B C00P 1.3856(17) . ?
C00B H00B 0.9500 . ?
C00C C00T 1.3901(17) . ?
C00C H00C 0.9500 . ?
C00D H00A 0.9900 . ?
C00D H00D 0.9900 . ?
C00E C00M 1.3833(18) . ?
C00E H00E 0.9500 . ?
C00F C00O 1.3899(18) . ?
C00F H00F 0.9500 . ?
C00G C00U 1.3896(18) . ?
C00G H00G 0.9500 . ?
C00H B00Y 1.6066(19) . ?
C00I C00S 1.3860(17) . ?
C00I H00I 0.9500 . ?
C00J B00Y 1.6083(18) . ?
C00K C00W 1.3856(19) . ?
C00K H00K 0.9500 . ?
C00L C00X 1.3908(18) . ?
C00L H00L 0.9500 . ?
C00M C00W 1.392(2) . ?
C00M H00M 0.9500 . ?
C00N B00Y 1.6121(19) . ?
C00O C00R 1.3866(19) . ?
C00O H00O 0.9500 . ?
C00P C00V 1.384(2) . ?
C00P H00P 0.9500 . ?
C00Q C00T 1.385(2) . ?
C00Q C00S 1.3873(19) . ?
C00Q H00Q 0.9500 . ?
C00R C00U 1.3892(19) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00V C00X 1.384(2) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?

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 P001 C006 109.38(5) . . ?
C008 P001 C009 111.06(5) . . ?
C006 P001 C009 108.36(5) . . ?
C008 P001 C00D 109.93(5) . . ?
C006 P001 C00D 110.13(5) . . ?
C009 P001 C00D 107.96(5) . . ?
C007 C006 C00E 120.15(11) . . ?
C007 C006 P001 121.66(9) . . ?
C00E C006 P001 118.18(9) . . ?
C00K C007 C006 119.86(11) . . ?
C00K C007 H007 120.1 . . ?
C006 C007 H007 120.1 . . ?
C00L C008 C00B 119.80(11) . . ?
C00L C008 P001 120.93(9) . . ?
C00B C008 P001 119.25(9) . . ?
C00C C009 C00I 120.19(11) . . ?
C00C C009 P001 121.11(9) . . ?
C00I C009 P001 118.64(9) . . ?
C00G C00A C00F 119.20(11) . . ?
C00G C00A C00D 120.50(11) . . ?
C00F C00A C00D 120.24(11) . . ?
C00P C00B C008 119.86(11) . . ?
C00P C00B H00B 120.1 . . ?
C008 C00B H00B 120.1 . . ?
C00T C00C C009 119.32(12) . . ?
C00T C00C H00C 120.3 . . ?
C009 C00C H00C 120.3 . . ?
C00A C00D P001 115.57(8) . . ?
C00A C00D H00A 108.4 . . ?
P001 C00D H00A 108.4 . . ?
C00A C00D H00D 108.4 . . ?
P001 C00D H00D 108.4 . . ?
H00A C00D H00D 107.4 . . ?
C00M C00E C006 119.49(12) . . ?
C00M C00E H00E 120.3 . . ?
C006 C00E H00E 120.3 . . ?
C00O C00F C00A 120.26(12) . . ?
C00O C00F H00F 119.9 . . ?
C00A C00F H00F 119.9 . . ?
C00U C00G C00A 120.53(12) . . ?
C00U C00G H00G 119.7 . . ?
C00A C00G H00G 119.7 . . ?
N005 C00H B00Y 178.07(13) . . ?
C00S C00I C009 119.81(12) . . ?
C00S C00I H00I 120.1 . . ?
C009 C00I H00I 120.1 . . ?
N003 C00J B00Y 179.62(15) . . ?
C00W C00K C007 119.83(12) . . ?
C00W C00K H00K 120.1 . . ?
C007 C00K H00K 120.1 . . ?
C00X C00L C008 119.62(12) . . ?
C00X C00L H00L 120.2 . . ?
C008 C00L H00L 120.2 . . ?
C00E C00M C00W 120.07(12) . . ?
C00E C00M H00M 120.0 . . ?
C00W C00M H00M 120.0 . . ?
N004 C00N B00Y 178.15(14) . . ?
C00R C00O C00F 120.15(12) . . ?
C00R C00O H00O 119.9 . . ?
C00F C00O H00O 119.9 . . ?
C00V C00P C00B 120.16(12) . . ?
C00V C00P H00P 119.9 . . ?
C00B C00P H00P 119.9 . . ?
C00T C00Q C00S 120.28(11) . . ?
C00T C00Q H00Q 119.9 . . ?
C00S C00Q H00Q 119.9 . . ?
C00O C00R C00U 119.95(12) . . ?
C00O C00R H00R 120.0 . . ?
C00U C00R H00R 120.0 . . ?
C00I C00S C00Q 119.97(12) . . ?
C00I C00S H00S 120.0 . . ?
C00Q C00S H00S 120.0 . . ?
C00Q C00T C00C 120.42(12) . . ?
C00Q C00T H00T 119.8 . . ?
C00C C00T H00T 119.8 . . ?
C00R C00U C00G 119.91(12) . . ?
C00R C00U H00U 120.0 . . ?
C00G C00U H00U 120.0 . . ?
C00P C00V C00X 120.20(12) . . ?
C00P C00V H00V 119.9 . . ?
C00X C00V H00V 119.9 . . ?
C00K C00W C00M 120.56(11) . . ?
C00K C00W H00W 119.7 . . ?
C00M C00W H00W 119.7 . . ?
C00V C00X C00L 120.36(13) . . ?
C00V C00X H00X 119.8 . . ?
C00L C00X H00X 119.8 . . ?
F002 B00Y C00H 110.32(10) . . ?
F002 B00Y C00J 110.09(11) . . ?
C00H B00Y C00J 109.10(10) . . ?
F002 B00Y C00N 110.69(10) . . ?
C00H B00Y C00N 109.25(10) . . ?
C00J B00Y C00N 107.33(10) . . ?

_refine_diff_density_max         0.280
_refine_diff_density_min         -0.413
_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_LuZa024_JaRi_a
_database_code_depnum_ccdc_archive 'CCDC 2216858'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2022-11-01 deposited with the CCDC.	2023-01-18 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         'C25 H22 P, C4 B N4'
_chemical_formula_sum            'C29 H22 B N4 P'
_chemical_formula_weight         468.28

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'
P P 0.2955 0.4335 '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                   8.90030(10)
_cell_length_b                   11.6360(2)
_cell_length_c                   13.5576(2)
_cell_angle_alpha                111.5240(10)
_cell_angle_beta                 90.5650(10)
_cell_angle_gamma                100.9360(10)
_cell_volume                     1277.58(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18103
_cell_measurement_theta_min      3.5340
_cell_measurement_theta_max      76.6130

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_F_000             488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.134
_exptl_absorpt_coefficient_mu    1.133
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.375
_oxdiff_exptl_absorpt_empirical_full_max 3.797
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            26896
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.518
_diffrn_reflns_theta_max         77.514
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5356
_reflns_number_gt                5031
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²+0.4619P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5356
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0941
_refine_ls_wR_factor_gt          0.0929
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_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
P001 P 0.73109(3) 0.64023(3) 0.79895(2) 0.01668(9) Uani 1 1 d . . . . .
N002 N 0.46179(13) -0.36985(10) 0.10210(9) 0.0263(2) Uani 1 1 d . . . . .
N003 N 0.48306(14) 0.02448(11) 0.34225(10) 0.0318(3) Uani 1 1 d . . . . .
N004 N 0.87048(13) -0.17887(11) 0.33094(10) 0.0302(3) Uani 1 1 d . . . . .
N005 N 0.76758(16) -0.04112(11) 0.06855(10) 0.0350(3) Uani 1 1 d . . . . .
C006 C 0.84495(14) 0.62245(11) 0.98159(9) 0.0202(2) Uani 1 1 d . . . . .
H006 H 0.745969 0.573439 0.980126 0.024 Uiso 1 1 calc R U . . .
C007 C 0.70055(13) 0.47779(11) 0.71031(9) 0.0181(2) Uani 1 1 d . . . . .
C008 C 0.41641(13) 0.64302(11) 0.78986(9) 0.0192(2) Uani 1 1 d . . . . .
C009 C 0.87869(13) 0.67193(11) 0.90251(9) 0.0184(2) Uani 1 1 d . . . . .
C00A C 0.79501(14) 0.40186(12) 0.72554(10) 0.0212(2) Uani 1 1 d . . . . .
H00A H 0.874579 0.436433 0.781879 0.025 Uiso 1 1 calc R U . . .
C00B C 0.53778(14) -0.27274(11) 0.14906(9) 0.0209(2) Uani 1 1 d . . . . .
C00C C 0.58363(14) 0.42674(12) 0.62668(10) 0.0217(2) Uani 1 1 d . . . . .
H00C H 0.519990 0.478393 0.615187 0.026 Uiso 1 1 calc R U . . .
C00D C 0.78779(13) 0.74138(11) 0.72717(9) 0.0190(2) Uani 1 1 d . . . . .
C00E C 0.95725(14) 0.64569(12) 1.06182(10) 0.0222(2) Uani 1 1 d . . . . .
H00E H 0.935017 0.612811 1.115876 0.027 Uiso 1 1 calc R U . . .
C00F C 0.55844(13) 0.67552(12) 0.86433(9) 0.0206(2) Uani 1 1 d . . . . .
H00B H 0.538396 0.628710 0.912435 0.025 Uiso 1 1 calc R U . . .
H00D H 0.577790 0.766800 0.908841 0.025 Uiso 1 1 calc R U . . .
C00G C 0.31240(14) 0.52964(12) 0.76883(10) 0.0227(2) Uani 1 1 d . . . . .
H00G H 0.329921 0.474634 0.802996 0.027 Uiso 1 1 calc R U . . .
C00H C 0.56173(15) 0.30006(12) 0.56085(10) 0.0247(3) Uani 1 1 d . . . . .
H00H H 0.482063 0.264715 0.504573 0.030 Uiso 1 1 calc R U . . .
C00I C 0.82249(14) 0.87225(12) 0.78388(10) 0.0228(2) Uani 1 1 d . . . . .
H00I H 0.812392 0.906060 0.858201 0.027 Uiso 1 1 calc R U . . .
C00J C 0.55127(15) -0.04497(12) 0.28875(10) 0.0240(3) Uani 1 1 d . . . . .
C00K C 1.10252(14) 0.71694(12) 1.06379(10) 0.0234(3) Uani 1 1 d . . . . .
H00K H 1.179315 0.731979 1.118777 0.028 Uiso 1 1 calc R U . . .
C00L C 0.77786(14) -0.16062(11) 0.28252(10) 0.0227(3) Uani 1 1 d . . . . .
C00M C 1.02385(14) 0.74397(11) 0.90468(10) 0.0213(2) Uani 1 1 d . . . . .
H00M H 1.046416 0.777772 0.851223 0.026 Uiso 1 1 calc R U . . .
C00N C 0.72122(15) -0.08138(12) 0.13041(10) 0.0247(3) Uani 1 1 d . . . . .
C00O C 0.84960(15) 0.77314(13) 0.56541(10) 0.0260(3) Uani 1 1 d . . . . .
H00O H 0.858330 0.739895 0.490894 0.031 Uiso 1 1 calc R U . . .
C00P C 0.77289(15) 0.27566(12) 0.65842(10) 0.0250(3) Uani 1 1 d . . . . .
H00P H 0.838011 0.224154 0.668338 0.030 Uiso 1 1 calc R U . . .
C00Q C 0.88439(15) 0.90259(13) 0.62143(11) 0.0267(3) Uani 1 1 d . . . . .
H00Q H 0.917012 0.957814 0.585185 0.032 Uiso 1 1 calc R U . . .
C00R C 0.80202(14) 0.69191(12) 0.61796(10) 0.0217(2) Uani 1 1 d . . . . .
H00R H 0.779289 0.603126 0.579729 0.026 Uiso 1 1 calc R U . . .
C00S C 0.38851(15) 0.72420(12) 0.74064(10) 0.0238(3) Uani 1 1 d . . . . .
H00S H 0.458480 0.802180 0.755012 0.029 Uiso 1 1 calc R U . . .
C00T C 0.65567(15) 0.22492(12) 0.57691(10) 0.0257(3) Uani 1 1 d . . . . .
H00T H 0.639614 0.138241 0.531830 0.031 Uiso 1 1 calc R U . . .
C00U C 0.87173(15) 0.95189(12) 0.73036(11) 0.0263(3) Uani 1 1 d . . . . .
H00U H 0.896945 1.040672 0.768421 0.032 Uiso 1 1 calc R U . . .
C00V C 1.13529(14) 0.76595(12) 0.98569(10) 0.0244(3) Uani 1 1 d . . . . .
H00V H 1.234476 0.814856 0.987490 0.029 Uiso 1 1 calc R U . . .
C00W C 0.18332(15) 0.49639(13) 0.69832(11) 0.0281(3) Uani 1 1 d . . . . .
H00W H 0.113327 0.418345 0.683620 0.034 Uiso 1 1 calc R U . . .
C00X C 0.15640(15) 0.57719(15) 0.64920(11) 0.0310(3) Uani 1 1 d . . . . .
H00X H 0.067982 0.554485 0.600858 0.037 Uiso 1 1 calc R U . . .
C00Y C 0.25863(16) 0.69106(14) 0.67073(11) 0.0305(3) Uani 1 1 d . . . . .
H00Y H 0.239662 0.746579 0.637493 0.037 Uiso 1 1 calc R U . . .
B00Z B 0.64780(16) -0.13901(13) 0.21349(11) 0.0211(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
P001 C00D 1.7921(12) . ?
P001 C007 1.7952(12) . ?
P001 C009 1.7980(12) . ?
P001 C00F 1.8207(12) . ?
N002 C00B 1.1460(17) . ?
N003 C00J 1.1456(18) . ?
N004 C00L 1.1461(17) . ?
N005 C00N 1.1466(18) . ?
C006 C00E 1.3840(17) . ?
C006 C009 1.4017(16) . ?
C006 H006 0.9500 . ?
C007 C00A 1.3937(17) . ?
C007 C00C 1.4033(16) . ?
C008 C00G 1.3907(17) . ?
C008 C00S 1.3956(17) . ?
C008 C00F 1.5078(16) . ?
C009 C00M 1.3939(17) . ?
C00A C00P 1.3891(18) . ?
C00A H00A 0.9500 . ?
C00B B00Z 1.5971(18) . ?
C00C C00H 1.3892(18) . ?
C00C H00C 0.9500 . ?
C00D C00R 1.3949(17) . ?
C00D C00I 1.4012(17) . ?
C00E C00K 1.3914(18) . ?
C00E H00E 0.9500 . ?
C00F H00B 0.9900 . ?
C00F H00D 0.9900 . ?
C00G C00W 1.3863(18) . ?
C00G H00G 0.9500 . ?
C00H C00T 1.3872(19) . ?
C00H H00H 0.9500 . ?
C00I C00U 1.3866(18) . ?
C00I H00I 0.9500 . ?
C00J B00Z 1.5910(19) . ?
C00K C00V 1.3847(18) . ?
C00K H00K 0.9500 . ?
C00L B00Z 1.5939(18) . ?
C00M C00V 1.3898(17) . ?
C00M H00M 0.9500 . ?
C00N B00Z 1.5963(18) . ?
C00O C00Q 1.3858(19) . ?
C00O C00R 1.3887(17) . ?
C00O H00O 0.9500 . ?
C00P C00T 1.3867(19) . ?
C00P H00P 0.9500 . ?
C00Q C00U 1.3889(19) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00S C00Y 1.3872(19) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00W C00X 1.388(2) . ?
C00W H00W 0.9500 . ?
C00X C00Y 1.386(2) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?

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
C00D P001 C007 110.06(5) . . ?
C00D P001 C009 109.34(5) . . ?
C007 P001 C009 109.84(5) . . ?
C00D P001 C00F 109.82(6) . . ?
C007 P001 C00F 111.04(6) . . ?
C009 P001 C00F 106.67(5) . . ?
C00E C006 C009 119.35(11) . . ?
C00E C006 H006 120.3 . . ?
C009 C006 H006 120.3 . . ?
C00A C007 C00C 119.90(11) . . ?
C00A C007 P001 119.01(9) . . ?
C00C C007 P001 121.09(9) . . ?
C00G C008 C00S 119.42(11) . . ?
C00G C008 C00F 119.52(11) . . ?
C00S C008 C00F 121.05(11) . . ?
C00M C009 C006 120.35(11) . . ?
C00M C009 P001 121.09(9) . . ?
C006 C009 P001 118.56(9) . . ?
C00P C00A C007 120.05(11) . . ?
C00P C00A H00A 120.0 . . ?
C007 C00A H00A 120.0 . . ?
N002 C00B B00Z 178.41(13) . . ?
C00H C00C C007 119.45(11) . . ?
C00H C00C H00C 120.3 . . ?
C007 C00C H00C 120.3 . . ?
C00R C00D C00I 120.28(11) . . ?
C00R C00D P001 121.25(9) . . ?
C00I C00D P001 118.44(9) . . ?
C006 C00E C00K 120.39(11) . . ?
C006 C00E H00E 119.8 . . ?
C00K C00E H00E 119.8 . . ?
C008 C00F P001 114.80(8) . . ?
C008 C00F H00B 108.6 . . ?
P001 C00F H00B 108.6 . . ?
C008 C00F H00D 108.6 . . ?
P001 C00F H00D 108.6 . . ?
H00B C00F H00D 107.5 . . ?
C00W C00G C008 120.41(12) . . ?
C00W C00G H00G 119.8 . . ?
C008 C00G H00G 119.8 . . ?
C00T C00H C00C 120.30(12) . . ?
C00T C00H H00H 119.9 . . ?
C00C C00H H00H 119.9 . . ?
C00U C00I C00D 119.29(11) . . ?
C00U C00I H00I 120.4 . . ?
C00D C00I H00I 120.4 . . ?
N003 C00J B00Z 178.69(14) . . ?
C00V C00K C00E 120.09(11) . . ?
C00V C00K H00K 120.0 . . ?
C00E C00K H00K 120.0 . . ?
N004 C00L B00Z 178.54(14) . . ?
C00V C00M C009 119.47(11) . . ?
C00V C00M H00M 120.3 . . ?
C009 C00M H00M 120.3 . . ?
N005 C00N B00Z 176.98(14) . . ?
C00Q C00O C00R 120.15(12) . . ?
C00Q C00O H00O 119.9 . . ?
C00R C00O H00O 119.9 . . ?
C00T C00P C00A 119.94(12) . . ?
C00T C00P H00P 120.0 . . ?
C00A C00P H00P 120.0 . . ?
C00O C00Q C00U 120.25(12) . . ?
C00O C00Q H00Q 119.9 . . ?
C00U C00Q H00Q 119.9 . . ?
C00O C00R C00D 119.64(12) . . ?
C00O C00R H00R 120.2 . . ?
C00D C00R H00R 120.2 . . ?
C00Y C00S C008 120.01(12) . . ?
C00Y C00S H00S 120.0 . . ?
C008 C00S H00S 120.0 . . ?
C00P C00T C00H 120.36(12) . . ?
C00P C00T H00T 119.8 . . ?
C00H C00T H00T 119.8 . . ?
C00I C00U C00Q 120.37(12) . . ?
C00I C00U H00U 119.8 . . ?
C00Q C00U H00U 119.8 . . ?
C00K C00V C00M 120.35(12) . . ?
C00K C00V H00V 119.8 . . ?
C00M C00V H00V 119.8 . . ?
C00G C00W C00X 119.96(12) . . ?
C00G C00W H00W 120.0 . . ?
C00X C00W H00W 120.0 . . ?
C00Y C00X C00W 119.96(12) . . ?
C00Y C00X H00X 120.0 . . ?
C00W C00X H00X 120.0 . . ?
C00X C00Y C00S 120.24(13) . . ?
C00X C00Y H00Y 119.9 . . ?
C00S C00Y H00Y 119.9 . . ?
C00J B00Z C00L 110.33(10) . . ?
C00J B00Z C00N 108.79(10) . . ?
C00L B00Z C00N 110.95(10) . . ?
C00J B00Z C00B 109.96(10) . . ?
C00L B00Z C00B 108.13(10) . . ?
C00N B00Z C00B 108.65(10) . . ?

_refine_diff_density_max         0.374
_refine_diff_density_min         -0.469
_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_LuZa025_JaRi_a
_database_code_depnum_ccdc_archive 'CCDC 2216853'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2022-11-01 deposited with the CCDC.	2023-01-18 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         'C25 H22 P, C  H3 B N'
_chemical_formula_sum            'C26 H25 B N P'
_chemical_formula_weight         393.25

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'
P P 0.2955 0.4335 '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                   9.99360(10)
_cell_length_b                   13.03980(10)
_cell_length_c                   18.86130(10)
_cell_angle_alpha                70.1790(10)
_cell_angle_beta                 83.2750(10)
_cell_angle_gamma                71.6740(10)
_cell_volume                     2194.86(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    52395
_cell_measurement_theta_min      2.5060
_cell_measurement_theta_max      77.0430

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.046
_exptl_absorpt_coefficient_mu    1.175
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.375
_oxdiff_exptl_absorpt_empirical_full_max 3.797
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            87588
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.490
_diffrn_reflns_theta_max         77.488
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9218
_reflns_number_gt                8642
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0615P)²+0.9481P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9218
_refine_ls_number_parameters     547
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1095
_refine_ls_wR_factor_gt          0.1076
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
P001 P 0.18091(3) 0.23338(3) 0.65713(2) 0.02095(9) Uani 1 1 d . . . . .
B1 B 0.65849(19) 0.13020(16) 1.11855(10) 0.0354(4) Uani 1 1 d . . . . .
H3 H 0.614(2) 0.1951(18) 1.1504(11) 0.048(5) Uiso 1 1 d . . . . .
H2 H 0.778(2) 0.1077(19) 1.1167(12) 0.058(6) Uiso 1 1 d . . . . .
H1 H 0.621(2) 0.0540(18) 1.1477(12) 0.050(6) Uiso 1 1 d . . . . .
P002 P 0.82091(4) 0.72881(3) 0.85797(2) 0.02385(9) Uani 1 1 d . . . . .
B2 B 0.3516(2) 0.38749(15) 0.31942(10) 0.0338(4) Uani 1 1 d . . . . .
H6 H 0.427(3) 0.318(2) 0.2990(13) 0.064(7) Uiso 1 1 d . . . . .
H5 H 0.240(2) 0.3968(17) 0.3138(11) 0.048(5) Uiso 1 1 d . . . . .
H4 H 0.375(3) 0.468(2) 0.2847(14) 0.067(7) Uiso 1 1 d . . . . .
C003 C -0.00234(14) 0.35070(11) 0.53395(7) 0.0241(3) Uani 1 1 d . . . . .
C004 C 0.25187(14) 0.10867(11) 0.62884(7) 0.0231(3) Uani 1 1 d . . . . .
C005 C 0.04414(14) 0.21377(11) 0.72653(7) 0.0234(3) Uani 1 1 d . . . . .
C006 C -0.14396(15) 0.38647(12) 0.55422(8) 0.0271(3) Uani 1 1 d . . . . .
H006 H -0.169017 0.412418 0.596691 0.033 Uiso 1 1 calc R U . . .
N007 N 0.56793(16) 0.22053(12) 0.97257(8) 0.0396(3) Uani 1 1 d . . . . .
N008 N 0.41411(15) 0.34746(14) 0.46556(8) 0.0432(3) Uani 1 1 d . . . . .
C009 C 0.03842(15) 0.10485(12) 0.77018(8) 0.0273(3) Uani 1 1 d . . . . .
H009 H 0.103861 0.039365 0.761470 0.033 Uiso 1 1 calc R U . . .
C00A C 0.16052(15) 0.05393(12) 0.61677(7) 0.0263(3) Uani 1 1 d . . . . .
H00A H 0.061796 0.082602 0.623917 0.032 Uiso 1 1 calc R U . . .
C00B C 0.38872(15) 0.33468(12) 0.65617(8) 0.0282(3) Uani 1 1 d . . . . .
H00B H 0.379527 0.364747 0.602934 0.034 Uiso 1 1 calc R U . . .
C00C C 0.73449(14) 0.90581(11) 0.72384(8) 0.0254(3) Uani 1 1 d . . . . .
C00D C 0.31193(14) 0.26167(11) 0.69931(8) 0.0244(3) Uani 1 1 d . . . . .
C00E C 0.11267(14) 0.35783(11) 0.57611(7) 0.0253(3) Uani 1 1 d . . . . .
H00C H 0.075375 0.425407 0.593334 0.030 Uiso 1 1 calc R U . . .
H00D H 0.191738 0.369973 0.540641 0.030 Uiso 1 1 calc R U . . .
C00F C 0.83800(15) 0.80758(11) 0.91624(8) 0.0265(3) Uani 1 1 d . . . . .
C00G C -0.24864(15) 0.38442(12) 0.51274(8) 0.0290(3) Uani 1 1 d . . . . .
H00G H -0.344795 0.408535 0.527115 0.035 Uiso 1 1 calc R U . . .
C00H C 0.76400(15) 0.60986(11) 0.91700(8) 0.0261(3) Uani 1 1 d . . . . .
C00I C 0.03231(15) 0.31345(12) 0.47122(8) 0.0285(3) Uani 1 1 d . . . . .
H00I H 0.128341 0.288676 0.456829 0.034 Uiso 1 1 calc R U . . .
C00J C -0.04930(15) 0.30993(12) 0.74117(8) 0.0278(3) Uani 1 1 d . . . . .
H00J H -0.043759 0.384083 0.712499 0.033 Uiso 1 1 calc R U . . .
C00K C 0.80031(15) 0.88032(12) 0.66006(8) 0.0292(3) Uani 1 1 d . . . . .
H00K H 0.820393 0.805229 0.657882 0.035 Uiso 1 1 calc R U . . .
C00L C 0.98860(15) 0.68122(12) 0.81419(7) 0.0258(3) Uani 1 1 d . . . . .
C00M C 0.70856(15) 1.01565(12) 0.72723(9) 0.0298(3) Uani 1 1 d . . . . .
H00M H 0.665579 1.033598 0.770900 0.036 Uiso 1 1 calc R U . . .
C00N C 1.03159(16) 0.57346(12) 0.80495(8) 0.0299(3) Uani 1 1 d . . . . .
H00N H 0.972730 0.524872 0.821833 0.036 Uiso 1 1 calc R U . . .
C00O C 0.38750(15) 0.36442(12) 0.40426(9) 0.0302(3) Uani 1 1 d . . . . .
C00P C -0.21313(15) 0.34727(12) 0.45046(8) 0.0292(3) Uani 1 1 d . . . . .
H00P H -0.284782 0.345791 0.422194 0.035 Uiso 1 1 calc R U . . .
C00Q C -0.07307(16) 0.31237(13) 0.42956(8) 0.0314(3) Uani 1 1 d . . . . .
H00Q H -0.048711 0.287555 0.386601 0.038 Uiso 1 1 calc R U . . .
C00R C 0.32867(16) 0.21434(12) 0.77765(8) 0.0300(3) Uani 1 1 d . . . . .
H00R H 0.277606 0.163329 0.806552 0.036 Uiso 1 1 calc R U . . .
C00S C -0.15818(16) 0.18810(14) 0.83982(8) 0.0325(3) Uani 1 1 d . . . . .
H00S H -0.228838 0.179474 0.877859 0.039 Uiso 1 1 calc R U . . .
C00T C 0.21456(16) -0.04200(12) 0.59440(8) 0.0304(3) Uani 1 1 d . . . . .
H00T H 0.152831 -0.079684 0.586749 0.036 Uiso 1 1 calc R U . . .
C00U C 0.47908(15) 0.36281(13) 0.69239(9) 0.0321(3) Uani 1 1 d . . . . .
H00U H 0.531308 0.413068 0.663770 0.039 Uiso 1 1 calc R U . . .
C00V C 0.71759(16) 0.88484(12) 0.93434(8) 0.0305(3) Uani 1 1 d . . . . .
H00V H 0.630011 0.901638 0.911552 0.037 Uiso 1 1 calc R U . . .
C00W C 1.07576(16) 0.75214(12) 0.78860(8) 0.0296(3) Uani 1 1 d . . . . .
H00W H 1.045648 0.826246 0.793398 0.035 Uiso 1 1 calc R U . . .
C00X C -0.14991(16) 0.29599(14) 0.79781(8) 0.0324(3) Uani 1 1 d . . . . .
H00X H -0.213740 0.360977 0.807927 0.039 Uiso 1 1 calc R U . . .
C00Y C 1.24870(16) 0.60758(13) 0.74758(8) 0.0318(3) Uani 1 1 d . . . . .
H00Y H 1.338193 0.581868 0.725634 0.038 Uiso 1 1 calc R U . . .
C00Z C 0.68897(15) 0.81491(12) 0.78648(8) 0.0270(3) Uani 1 1 d . . . . .
H00E H 0.664480 0.764281 0.764438 0.032 Uiso 1 1 calc R U . . .
H00F H 0.602739 0.851855 0.810735 0.032 Uiso 1 1 calc R U . . .
C010 C 0.77702(16) 0.57692(12) 0.99517(8) 0.0311(3) Uani 1 1 d . . . . .
H010 H 0.816781 0.616786 1.016642 0.037 Uiso 1 1 calc R U . . .
C011 C 0.39571(16) 0.06760(14) 0.61712(9) 0.0337(3) Uani 1 1 d . . . . .
H011 H 0.458088 0.104793 0.624706 0.040 Uiso 1 1 calc R U . . .
C012 C 0.70419(16) 0.55165(12) 0.88558(8) 0.0303(3) Uani 1 1 d . . . . .
H012 H 0.693674 0.574742 0.832553 0.036 Uiso 1 1 calc R U . . .
C013 C 0.66029(17) 0.45983(12) 0.93250(8) 0.0321(3) Uani 1 1 d . . . . .
H013 H 0.620655 0.419366 0.911487 0.039 Uiso 1 1 calc R U . . .
C014 C 0.60533(16) 0.18286(12) 1.03413(9) 0.0311(3) Uani 1 1 d . . . . .
C015 C 0.49312(16) 0.31786(13) 0.76992(9) 0.0334(3) Uani 1 1 d . . . . .
H015 H 0.553472 0.338952 0.794149 0.040 Uiso 1 1 calc R U . . .
C016 C 0.83673(16) 0.96356(14) 0.59976(8) 0.0344(3) Uani 1 1 d . . . . .
H016 H 0.881446 0.945466 0.556418 0.041 Uiso 1 1 calc R U . . .
C017 C 0.74574(16) 1.09887(12) 0.66655(9) 0.0350(3) Uani 1 1 d . . . . .
H017 H 0.728371 1.173536 0.668994 0.042 Uiso 1 1 calc R U . . .
C018 C 0.96594(16) 0.78234(13) 0.95041(8) 0.0310(3) Uani 1 1 d . . . . .
H018 H 1.047404 0.728986 0.938629 0.037 Uiso 1 1 calc R U . . .
C019 C 0.67422(16) 0.42705(12) 1.01013(8) 0.0320(3) Uani 1 1 d . . . . .
H019 H 0.644287 0.364110 1.042039 0.038 Uiso 1 1 calc R U . . .
C01A C -0.06403(16) 0.09294(13) 0.82661(8) 0.0312(3) Uani 1 1 d . . . . .
H01A H -0.069214 0.019033 0.856168 0.037 Uiso 1 1 calc R U . . .
C01B C 0.35793(18) -0.08322(13) 0.58316(9) 0.0369(3) Uani 1 1 d . . . . .
H01B H 0.394619 -0.149173 0.567868 0.044 Uiso 1 1 calc R U . . .
C01C C 1.20599(16) 0.71475(13) 0.75625(8) 0.0315(3) Uani 1 1 d . . . . .
H01C H 1.265970 0.762460 0.740019 0.038 Uiso 1 1 calc R U . . .
C01D C 1.16133(16) 0.53802(13) 0.77082(9) 0.0335(3) Uani 1 1 d . . . . .
H01D H 1.190074 0.465626 0.763431 0.040 Uiso 1 1 calc R U . . .
C01E C 0.80795(16) 1.07330(13) 0.60262(9) 0.0363(3) Uani 1 1 d . . . . .
H01E H 0.830879 1.130852 0.560793 0.044 Uiso 1 1 calc R U . . .
C01F C 0.85471(19) 0.91254(14) 1.01917(9) 0.0377(4) Uani 1 1 d . . . . .
H01F H 0.860355 0.949036 1.054121 0.045 Uiso 1 1 calc R U . . .
C01G C 0.42019(17) 0.24241(13) 0.81268(9) 0.0346(3) Uani 1 1 d . . . . .
H01G H 0.432871 0.210163 0.865660 0.041 Uiso 1 1 calc R U . . .
C01H C 0.73156(17) 0.48585(13) 1.04104(8) 0.0337(3) Uani 1 1 d . . . . .
H01H H 0.739807 0.463531 1.094180 0.040 Uiso 1 1 calc R U . . .
C01I C 0.97405(19) 0.83547(14) 1.00181(9) 0.0370(3) Uani 1 1 d . . . . .
H01I H 1.061210 0.818919 1.024940 0.044 Uiso 1 1 calc R U . . .
C01J C 0.72737(18) 0.93672(14) 0.98595(9) 0.0356(3) Uani 1 1 d . . . . .
H01J H 0.645957 0.989254 0.998551 0.043 Uiso 1 1 calc R U . . .
C01K C 0.44786(17) -0.02856(16) 0.59414(10) 0.0428(4) Uani 1 1 d . . . . .
H01K H 0.546289 -0.056859 0.585942 0.051 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
P001 C004 1.7907(14) . ?
P001 C005 1.7946(14) . ?
P001 C00D 1.7973(13) . ?
P001 C00E 1.8167(13) . ?
B1 C014 1.586(2) . ?
B1 H3 1.15(2) . ?
B1 H2 1.14(2) . ?
B1 H1 1.12(2) . ?
P002 C00H 1.7900(14) . ?
P002 C00F 1.7923(14) . ?
P002 C00L 1.8013(14) . ?
P002 C00Z 1.8100(14) . ?
B2 C00O 1.587(2) . ?
B2 H6 1.13(2) . ?
B2 H5 1.10(2) . ?
B2 H4 1.12(2) . ?
C003 C00I 1.3942(19) . ?
C003 C006 1.395(2) . ?
C003 C00E 1.5145(18) . ?
C004 C011 1.387(2) . ?
C004 C00A 1.4012(19) . ?
C005 C009 1.3948(19) . ?
C005 C00J 1.399(2) . ?
C006 C00G 1.389(2) . ?
C006 H006 0.9500 . ?
N007 C014 1.153(2) . ?
N008 C00O 1.148(2) . ?
C009 C01A 1.392(2) . ?
C009 H009 0.9500 . ?
C00A C00T 1.384(2) . ?
C00A H00A 0.9500 . ?
C00B C00U 1.393(2) . ?
C00B C00D 1.3947(19) . ?
C00B H00B 0.9500 . ?
C00C C00K 1.392(2) . ?
C00C C00M 1.395(2) . ?
C00C C00Z 1.5071(19) . ?
C00D C00R 1.4024(19) . ?
C00E H00C 0.9900 . ?
C00E H00D 0.9900 . ?
C00F C018 1.394(2) . ?
C00F C00V 1.398(2) . ?
C00G C00P 1.386(2) . ?
C00G H00G 0.9500 . ?
C00H C010 1.398(2) . ?
C00H C012 1.399(2) . ?
C00I C00Q 1.392(2) . ?
C00I H00I 0.9500 . ?
C00J C00X 1.385(2) . ?
C00J H00J 0.9500 . ?
C00K C016 1.385(2) . ?
C00K H00K 0.9500 . ?
C00L C00W 1.397(2) . ?
C00L C00N 1.3995(19) . ?
C00M C017 1.392(2) . ?
C00M H00M 0.9500 . ?
C00N C01D 1.392(2) . ?
C00N H00N 0.9500 . ?
C00P C00Q 1.383(2) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00R C01G 1.387(2) . ?
C00R H00R 0.9500 . ?
C00S C01A 1.381(2) . ?
C00S C00X 1.384(2) . ?
C00S H00S 0.9500 . ?
C00T C01B 1.381(2) . ?
C00T H00T 0.9500 . ?
C00U C015 1.384(2) . ?
C00U H00U 0.9500 . ?
C00V C01J 1.387(2) . ?
C00V H00V 0.9500 . ?
C00W C01C 1.386(2) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00Y C01D 1.384(2) . ?
C00Y C01C 1.388(2) . ?
C00Y H00Y 0.9500 . ?
C00Z H00E 0.9900 . ?
C00Z H00F 0.9900 . ?
C010 C01H 1.384(2) . ?
C010 H010 0.9500 . ?
C011 C01K 1.391(2) . ?
C011 H011 0.9500 . ?
C012 C013 1.389(2) . ?
C012 H012 0.9500 . ?
C013 C019 1.390(2) . ?
C013 H013 0.9500 . ?
C015 C01G 1.387(2) . ?
C015 H015 0.9500 . ?
C016 C01E 1.387(2) . ?
C016 H016 0.9500 . ?
C017 C01E 1.385(2) . ?
C017 H017 0.9500 . ?
C018 C01I 1.391(2) . ?
C018 H018 0.9500 . ?
C019 C01H 1.383(2) . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01B C01K 1.380(2) . ?
C01B H01B 0.9500 . ?
C01C H01C 0.9500 . ?
C01D H01D 0.9500 . ?
C01E H01E 0.9500 . ?
C01F C01J 1.383(2) . ?
C01F C01I 1.385(2) . ?
C01F H01F 0.9500 . ?
C01G H01G 0.9500 . ?
C01H H01H 0.9500 . ?
C01I H01I 0.9500 . ?
C01J H01J 0.9500 . ?
C01K H01K 0.9500 . ?

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
C004 P001 C005 109.86(6) . . ?
C004 P001 C00D 111.97(6) . . ?
C005 P001 C00D 106.92(6) . . ?
C004 P001 C00E 110.36(6) . . ?
C005 P001 C00E 110.33(6) . . ?
C00D P001 C00E 107.32(6) . . ?
C014 B1 H3 110.9(10) . . ?
C014 B1 H2 107.5(11) . . ?
H3 B1 H2 108.9(15) . . ?
C014 B1 H1 108.9(11) . . ?
H3 B1 H1 108.4(15) . . ?
H2 B1 H1 112.3(15) . . ?
C00H P002 C00F 107.69(6) . . ?
C00H P002 C00L 110.76(6) . . ?
C00F P002 C00L 109.36(7) . . ?
C00H P002 C00Z 107.97(7) . . ?
C00F P002 C00Z 111.09(7) . . ?
C00L P002 C00Z 109.94(6) . . ?
C00O B2 H6 108.7(12) . . ?
C00O B2 H5 111.0(11) . . ?
H6 B2 H5 113.9(16) . . ?
C00O B2 H4 107.4(12) . . ?
H6 B2 H4 106.3(17) . . ?
H5 B2 H4 109.3(16) . . ?
C00I C003 C006 118.92(13) . . ?
C00I C003 C00E 119.78(12) . . ?
C006 C003 C00E 121.21(12) . . ?
C011 C004 C00A 119.88(13) . . ?
C011 C004 P001 120.61(11) . . ?
C00A C004 P001 119.49(10) . . ?
C009 C005 C00J 120.16(13) . . ?
C009 C005 P001 121.06(11) . . ?
C00J C005 P001 118.51(10) . . ?
C00G C006 C003 120.48(13) . . ?
C00G C006 H006 119.8 . . ?
C003 C006 H006 119.8 . . ?
C01A C009 C005 119.41(14) . . ?
C01A C009 H009 120.3 . . ?
C005 C009 H009 120.3 . . ?
C00T C00A C004 119.79(13) . . ?
C00T C00A H00A 120.1 . . ?
C004 C00A H00A 120.1 . . ?
C00U C00B C00D 118.95(13) . . ?
C00U C00B H00B 120.5 . . ?
C00D C00B H00B 120.5 . . ?
C00K C00C C00M 119.27(13) . . ?
C00K C00C C00Z 119.04(12) . . ?
C00M C00C C00Z 121.66(13) . . ?
C00B C00D C00R 120.62(12) . . ?
C00B C00D P001 121.02(10) . . ?
C00R C00D P001 118.24(10) . . ?
C003 C00E P001 114.97(9) . . ?
C003 C00E H00C 108.5 . . ?
P001 C00E H00C 108.5 . . ?
C003 C00E H00D 108.5 . . ?
P001 C00E H00D 108.5 . . ?
H00C C00E H00D 107.5 . . ?
C018 C00F C00V 120.13(13) . . ?
C018 C00F P002 120.38(11) . . ?
C00V C00F P002 119.04(11) . . ?
C00P C00G C006 120.16(13) . . ?
C00P C00G H00G 119.9 . . ?
C006 C00G H00G 119.9 . . ?
C010 C00H C012 120.09(13) . . ?
C010 C00H P002 119.39(11) . . ?
C012 C00H P002 120.50(10) . . ?
C00Q C00I C003 120.34(13) . . ?
C00Q C00I H00I 119.8 . . ?
C003 C00I H00I 119.8 . . ?
C00X C00J C005 119.39(13) . . ?
C00X C00J H00J 120.3 . . ?
C005 C00J H00J 120.3 . . ?
C016 C00K C00C 120.54(14) . . ?
C016 C00K H00K 119.7 . . ?
C00C C00K H00K 119.7 . . ?
C00W C00L C00N 119.67(13) . . ?
C00W C00L P002 120.19(11) . . ?
C00N C00L P002 120.14(11) . . ?
C017 C00M C00C 119.93(14) . . ?
C017 C00M H00M 120.0 . . ?
C00C C00M H00M 120.0 . . ?
C01D C00N C00L 119.47(14) . . ?
C01D C00N H00N 120.3 . . ?
C00L C00N H00N 120.3 . . ?
N008 C00O B2 179.69(19) . . ?
C00Q C00P C00G 119.83(13) . . ?
C00Q C00P H00P 120.1 . . ?
C00G C00P H00P 120.1 . . ?
C00P C00Q C00I 120.27(14) . . ?
C00P C00Q H00Q 119.9 . . ?
C00I C00Q H00Q 119.9 . . ?
C01G C00R C00D 119.63(14) . . ?
C01G C00R H00R 120.2 . . ?
C00D C00R H00R 120.2 . . ?
C01A C00S C00X 120.21(14) . . ?
C01A C00S H00S 119.9 . . ?
C00X C00S H00S 119.9 . . ?
C01B C00T C00A 120.27(14) . . ?
C01B C00T H00T 119.9 . . ?
C00A C00T H00T 119.9 . . ?
C015 C00U C00B 120.28(14) . . ?
C015 C00U H00U 119.9 . . ?
C00B C00U H00U 119.9 . . ?
C01J C00V C00F 119.29(14) . . ?
C01J C00V H00V 120.4 . . ?
C00F C00V H00V 120.4 . . ?
C01C C00W C00L 120.22(13) . . ?
C01C C00W H00W 119.9 . . ?
C00L C00W H00W 119.9 . . ?
C00S C00X C00J 120.50(14) . . ?
C00S C00X H00X 119.8 . . ?
C00J C00X H00X 119.8 . . ?
C01D C00Y C01C 120.20(14) . . ?
C01D C00Y H00Y 119.9 . . ?
C01C C00Y H00Y 119.9 . . ?
C00C C00Z P002 114.06(10) . . ?
C00C C00Z H00E 108.7 . . ?
P002 C00Z H00E 108.7 . . ?
C00C C00Z H00F 108.7 . . ?
P002 C00Z H00F 108.7 . . ?
H00E C00Z H00F 107.6 . . ?
C01H C010 C00H 119.54(14) . . ?
C01H C010 H010 120.2 . . ?
C00H C010 H010 120.2 . . ?
C004 C011 C01K 119.43(14) . . ?
C004 C011 H011 120.3 . . ?
C01K C011 H011 120.3 . . ?
C013 C012 C00H 119.51(13) . . ?
C013 C012 H012 120.2 . . ?
C00H C012 H012 120.2 . . ?
C012 C013 C019 120.15(14) . . ?
C012 C013 H013 119.9 . . ?
C019 C013 H013 119.9 . . ?
N007 C014 B1 179.34(18) . . ?
C00U C015 C01G 120.86(13) . . ?
C00U C015 H015 119.6 . . ?
C01G C015 H015 119.6 . . ?
C00K C016 C01E 120.03(15) . . ?
C00K C016 H016 120.0 . . ?
C01E C016 H016 120.0 . . ?
C01E C017 C00M 120.29(14) . . ?
C01E C017 H017 119.9 . . ?
C00M C017 H017 119.9 . . ?
C01I C018 C00F 119.84(14) . . ?
C01I C018 H018 120.1 . . ?
C00F C018 H018 120.1 . . ?
C01H C019 C013 120.16(13) . . ?
C01H C019 H019 119.9 . . ?
C013 C019 H019 119.9 . . ?
C00S C01A C009 120.30(14) . . ?
C00S C01A H01A 119.9 . . ?
C009 C01A H01A 119.9 . . ?
C01K C01B C00T 120.00(14) . . ?
C01K C01B H01B 120.0 . . ?
C00T C01B H01B 120.0 . . ?
C00W C01C C00Y 119.96(14) . . ?
C00W C01C H01C 120.0 . . ?
C00Y C01C H01C 120.0 . . ?
C00Y C01D C00N 120.44(14) . . ?
C00Y C01D H01D 119.8 . . ?
C00N C01D H01D 119.8 . . ?
C017 C01E C016 119.91(14) . . ?
C017 C01E H01E 120.0 . . ?
C016 C01E H01E 120.0 . . ?
C01J C01F C01I 120.41(14) . . ?
C01J C01F H01F 119.8 . . ?
C01I C01F H01F 119.8 . . ?
C00R C01G C015 119.61(14) . . ?
C00R C01G H01G 120.2 . . ?
C015 C01G H01G 120.2 . . ?
C019 C01H C010 120.53(14) . . ?
C019 C01H H01H 119.7 . . ?
C010 C01H H01H 119.7 . . ?
C01F C01I C018 119.81(15) . . ?
C01F C01I H01I 120.1 . . ?
C018 C01I H01I 120.1 . . ?
C01F C01J C00V 120.51(15) . . ?
C01F C01J H01J 119.7 . . ?
C00V C01J H01J 119.7 . . ?
C01B C01K C011 120.62(15) . . ?
C01B C01K H01K 119.7 . . ?
C011 C01K H01K 119.7 . . ?

_refine_diff_density_max         0.623
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_LuZa060_JaRi_a
_database_code_depnum_ccdc_archive 'CCDC 2216852'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2022-11-01 deposited with the CCDC.	2023-01-18 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         'C25 H22 P, C2 H B F N2'
_chemical_formula_sum            'C27 H23 B F N2 P'
_chemical_formula_weight         436.25

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   9.89780(10)
_cell_length_b                   21.7519(2)
_cell_length_c                   21.8961(3)
_cell_angle_alpha                92.6690(10)
_cell_angle_beta                 90.0760(10)
_cell_angle_gamma                92.7650(10)
_cell_volume                     4703.52(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    41630
_cell_measurement_theta_min      2.0160
_cell_measurement_theta_max      77.0560

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             1824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.103
_exptl_absorpt_coefficient_mu    1.226
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.449
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.666
_oxdiff_exptl_absorpt_empirical_full_max 1.705
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            98260
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.020
_diffrn_reflns_theta_max         77.487
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             19628
_reflns_number_gt                17748
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 One of the boron-bonded hydrogens could not be refined freely, due to a shift error. 
 The B and H atom were therefor restricted with SIMU restraint. 
 10 high angle reflections with (Iobs-Icalc)/Sigma(W) > 10 were omitted with OMIT keyword. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0642P)²+8.5659P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19628
_refine_ls_number_parameters     1170
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.1749
_refine_ls_wR_factor_gt          0.1716
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.097
_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
B1_1 B 0.8789(4) 0.10149(16) -0.08238(16) 0.0341(7) Uani 1 1 d . U . . .
H1_1 H 0.899(3) 0.0749(11) -0.0346(11) 0.007(4) Uiso 1 1 d . U . . .
F1_1 F 0.9965(2) 0.13457(9) -0.09821(12) 0.0561(6) Uani 1 1 d . . . . .
N1_1 N 0.8172(3) 0.00859(13) -0.16877(14) 0.0440(7) Uani 1 1 d . . . . .
C2_1 C 0.7523(3) 0.14570(14) -0.08282(13) 0.0331(6) Uani 1 1 d . . . . .
N2_1 N 0.6625(3) 0.17747(13) -0.08388(13) 0.0394(6) Uani 1 1 d . . . . .
C1_1 C 0.8434(3) 0.04701(14) -0.13294(14) 0.0321(6) Uani 1 1 d . . . . .
B1_2 B 1.2658(3) 0.39528(16) 0.17778(15) 0.0306(7) Uani 1 1 d . . . . .
H1_2 H 1.347(4) 0.4165(17) 0.2060(17) 0.045(10) Uiso 1 1 d . . . . .
F1_2 F 1.3022(2) 0.33805(9) 0.15136(9) 0.0456(5) Uani 1 1 d . . . . .
N1_2 N 1.2017(3) 0.46998(13) 0.08489(13) 0.0397(6) Uani 1 1 d . . . . .
C2_2 C 1.1330(3) 0.38453(12) 0.21924(12) 0.0285(6) Uani 1 1 d . . . . .
N2_2 N 1.0408(3) 0.37553(12) 0.24928(11) 0.0353(6) Uani 1 1 d . . . . .
C1_2 C 1.2281(3) 0.43972(13) 0.12395(13) 0.0290(6) Uani 1 1 d . . . . .
B1_3 B 0.7081(4) 0.12225(16) 0.42013(15) 0.0322(7) Uani 1 1 d . . . . .
H1_3 H 0.723(4) 0.1127(17) 0.4701(18) 0.048(10) Uiso 1 1 d . . . . .
C1_3 C 0.7614(3) 0.06588(14) 0.37727(16) 0.0363(7) Uani 1 1 d . . . . .
N1_3 N 0.7984(3) 0.02515(14) 0.34806(17) 0.0537(8) Uani 1 1 d . . . . .
F1_3 F 0.77942(17) 0.17806(8) 0.40768(8) 0.0348(4) Uani 1 1 d . . . . .
C2_3 C 0.5504(3) 0.12758(13) 0.40539(15) 0.0348(7) Uani 1 1 d . . . . .
N2_3 N 0.4381(3) 0.13324(13) 0.39525(16) 0.0463(7) Uani 1 1 d . . . . .
B1_4 B 0.2186(4) 0.39018(16) 0.67702(16) 0.0333(7) Uani 1 1 d . . . . .
H1_4 H 0.140(4) 0.4146(18) 0.7055(18) 0.050(11) Uiso 1 1 d . . . . .
F1_4 F 0.1718(2) 0.33188(9) 0.65181(10) 0.0477(5) Uani 1 1 d . . . . .
N1_4 N 0.2978(3) 0.46299(12) 0.58234(12) 0.0374(6) Uani 1 1 d . . . . .
C2_4 C 0.3494(3) 0.38044(12) 0.71864(12) 0.0291(6) Uani 1 1 d . . . . .
N2_4 N 0.4404(3) 0.37249(12) 0.74909(11) 0.0351(6) Uani 1 1 d . . . . .
C1_4 C 0.2657(3) 0.43308(13) 0.62179(13) 0.0292(6) Uani 1 1 d . . . . .
P1_11 P 0.82489(7) 0.35733(3) -0.00525(3) 0.02161(14) Uani 1 1 d . . . . .
C2_11 C 0.6072(3) 0.35202(13) -0.08542(12) 0.0301(6) Uani 1 1 d . . . . .
H2_11 H 0.672394 0.355799 -0.116999 0.036 Uiso 1 1 calc R U . . .
C3_11 C 0.4694(3) 0.34822(15) -0.09910(14) 0.0392(7) Uani 1 1 d . . . . .
H3_11 H 0.440303 0.349858 -0.140322 0.047 Uiso 1 1 calc R U . . .
C4_11 C 0.3750(3) 0.34211(15) -0.05318(15) 0.0377(7) Uani 1 1 d . . . . .
H4_11 H 0.281342 0.339107 -0.063016 0.045 Uiso 1 1 calc R U . . .
C5_11 C 0.4160(3) 0.34033(14) 0.00686(14) 0.0322(6) Uani 1 1 d . . . . .
H5_11 H 0.350388 0.336663 0.038283 0.039 Uiso 1 1 calc R U . . .
C6_11 C 0.5525(3) 0.34386(13) 0.02160(12) 0.0286(6) Uani 1 1 d . . . . .
H6_11 H 0.580708 0.341991 0.062939 0.034 Uiso 1 1 calc R U . . .
C7_11 C 0.9290(3) 0.34584(12) -0.07153(12) 0.0259(5) Uani 1 1 d . . . . .
C8_11 C 0.9712(3) 0.28716(12) -0.08729(12) 0.0269(5) Uani 1 1 d . . . . .
H8_11 H 0.945534 0.253582 -0.062866 0.032 Uiso 1 1 calc R U . . .
C9_11 C 1.0506(3) 0.27766(13) -0.13858(13) 0.0297(6) Uani 1 1 d . . . . .
H9_11 H 1.078594 0.237489 -0.149605 0.036 Uiso 1 1 calc R U . . .
C10_11 C 1.0891(3) 0.32669(14) -0.17377(13) 0.0331(6) Uani 1 1 d . . . . .
H10_11 H 1.143712 0.320154 -0.208887 0.040 Uiso 1 1 calc R U . . .
C11_11 C 1.0481(4) 0.38525(15) -0.15790(15) 0.0414(8) Uani 1 1 d . . . . .
H11_11 H 1.075218 0.418747 -0.182163 0.050 Uiso 1 1 calc R U . . .
C12_11 C 0.8613(3) 0.29974(11) 0.04772(11) 0.0215(5) Uani 1 1 d . . . . .
C13_11 C 0.7803(3) 0.24577(12) 0.04981(12) 0.0253(5) Uani 1 1 d . . . . .
H13_11 H 0.702174 0.239854 0.024576 0.030 Uiso 1 1 calc R U . . .
C14_11 C 0.8146(3) 0.20055(13) 0.08915(13) 0.0288(6) Uani 1 1 d . . . . .
H14_11 H 0.760535 0.163339 0.090293 0.035 Uiso 1 1 calc R U . . .
C15_11 C 0.9259(3) 0.20940(13) 0.12618(13) 0.0321(6) Uani 1 1 d . . . . .
H15_11 H 0.946599 0.179183 0.154273 0.039 Uiso 1 1 calc R U . . .
C16_11 C 1.0087(4) 0.26246(14) 0.12278(16) 0.0412(8) Uani 1 1 d . . . . .
H16_11 H 1.087430 0.267872 0.147683 0.049 Uiso 1 1 calc R U . . .
C17_11 C 0.9772(3) 0.30731(13) 0.08348(14) 0.0327(6) Uani 1 1 d . . . . .
H17_11 H 1.034678 0.343337 0.080859 0.039 Uiso 1 1 calc R U . . .
C18_11 C 0.8677(3) 0.43427(12) 0.02757(12) 0.0266(5) Uani 1 1 d . . . . .
H18A_11 H 0.965221 0.437039 0.037970 0.032 Uiso 1 1 calc R U . . .
H18B_11 H 0.852641 0.464503 -0.003883 0.032 Uiso 1 1 calc R U . . .
C19_11 C 0.7884(3) 0.45229(11) 0.08415(13) 0.0268(5) Uani 1 1 d . . . . .
C20_11 C 0.8373(3) 0.44265(12) 0.14211(13) 0.0296(6) Uani 1 1 d . . . . .
H20_11 H 0.921801 0.424279 0.146232 0.035 Uiso 1 1 calc R U . . .
C21_11 C 0.7658(4) 0.45920(14) 0.19412(15) 0.0408(8) Uani 1 1 d . . . . .
H21_11 H 0.801828 0.453045 0.233473 0.049 Uiso 1 1 calc R U . . .
C22_11 C 0.6418(4) 0.48467(15) 0.18839(18) 0.0476(9) Uani 1 1 d . . . . .
H22_11 H 0.591052 0.495101 0.223839 0.057 Uiso 1 1 calc R U . . .
C23_11 C 0.5919(4) 0.49496(15) 0.1316(2) 0.0512(10) Uani 1 1 d . . . . .
H23_11 H 0.506919 0.513025 0.128103 0.061 Uiso 1 1 calc R U . . .
C24_11 C 0.6640(3) 0.47930(14) 0.07884(17) 0.0414(7) Uani 1 1 d . . . . .
H24_11 H 0.628708 0.486932 0.039681 0.050 Uiso 1 1 calc R U . . .
C1_11 C 0.6477(3) 0.35016(11) -0.02443(12) 0.0250(5) Uani 1 1 d . . . . .
P1_12 P 1.41076(6) 0.14153(3) 0.19407(3) 0.01924(13) Uani 1 1 d . . . . .
C2_12 C 1.4370(3) 0.16248(12) 0.06958(12) 0.0259(5) Uani 1 1 d . . . . .
H2_12 H 1.528740 0.174623 0.078196 0.031 Uiso 1 1 calc R U . . .
C3_12 C 1.3885(3) 0.16274(14) 0.01030(13) 0.0300(6) Uani 1 1 d . . . . .
H3_12 H 1.446703 0.175612 -0.021630 0.036 Uiso 1 1 calc R U . . .
C4_12 C 1.2550(3) 0.14420(14) -0.00254(13) 0.0335(6) Uani 1 1 d . . . . .
H4_12 H 1.221740 0.144472 -0.043240 0.040 Uiso 1 1 calc R U . . .
C5_12 C 1.1703(3) 0.12530(15) 0.04394(14) 0.0348(6) Uani 1 1 d . . . . .
H5_12 H 1.079152 0.112324 0.034930 0.042 Uiso 1 1 calc R U . . .
C6_12 C 1.2176(3) 0.12519(13) 0.10355(13) 0.0274(5) Uani 1 1 d . . . . .
H6_12 H 1.159091 0.112053 0.135254 0.033 Uiso 1 1 calc R U . . .
C7_12 C 1.5356(2) 0.20258(11) 0.21097(11) 0.0211(5) Uani 1 1 d . . . . .
C8_12 C 1.5335(3) 0.25761(12) 0.18109(12) 0.0237(5) Uani 1 1 d . . . . .
H8_12 H 1.470072 0.262058 0.149195 0.028 Uiso 1 1 calc R U . . .
C9_12 C 1.6242(3) 0.30584(12) 0.19799(13) 0.0278(6) Uani 1 1 d . . . . .
H9_12 H 1.622052 0.343567 0.177918 0.033 Uiso 1 1 calc R U . . .
C10_12 C 1.7180(3) 0.29950(13) 0.24392(13) 0.0280(6) Uani 1 1 d . . . . .
H10_12 H 1.782110 0.332238 0.254255 0.034 Uiso 1 1 calc R U . . .
C11_12 C 1.7182(3) 0.24525(13) 0.27487(13) 0.0291(6) Uani 1 1 d . . . . .
H11_12 H 1.780734 0.241338 0.307244 0.035 Uiso 1 1 calc R U . . .
C12_12 C 1.6275(3) 0.19692(12) 0.25865(12) 0.0247(5) Uani 1 1 d . . . . .
H12_12 H 1.627681 0.159842 0.279926 0.030 Uiso 1 1 calc R U . . .
C13_12 C 1.2688(2) 0.15143(11) 0.24390(11) 0.0199(5) Uani 1 1 d . . . . .
C14_12 C 1.2199(3) 0.10542(12) 0.28122(13) 0.0265(5) Uani 1 1 d . . . . .
H14_12 H 1.262151 0.067146 0.281524 0.032 Uiso 1 1 calc R U . . .
C15_12 C 1.1086(3) 0.11606(13) 0.31798(13) 0.0301(6) Uani 1 1 d . . . . .
H15_12 H 1.074363 0.084721 0.343375 0.036 Uiso 1 1 calc R U . . .
C16_12 C 1.0471(3) 0.17169(13) 0.31806(13) 0.0285(6) Uani 1 1 d . . . . .
H16_12 H 0.971215 0.178501 0.343562 0.034 Uiso 1 1 calc R U . . .
C17_12 C 1.0963(3) 0.21784(12) 0.28083(12) 0.0261(5) Uani 1 1 d . . . . .
H17_12 H 1.053708 0.256059 0.280661 0.031 Uiso 1 1 calc R U . . .
C18_12 C 1.2072(3) 0.20776(12) 0.24414(11) 0.0222(5) Uani 1 1 d . . . . .
H18_12 H 1.241607 0.239292 0.219000 0.027 Uiso 1 1 calc R U . . .
C19_12 C 1.4803(3) 0.06725(11) 0.20648(12) 0.0245(5) Uani 1 1 d . . . . .
H19A_12 H 1.510707 0.066596 0.249529 0.029 Uiso 1 1 calc R U . . .
H19B_12 H 1.407810 0.034627 0.200002 0.029 Uiso 1 1 calc R U . . .
C20_12 C 1.5980(3) 0.05250(12) 0.16500(13) 0.0269(6) Uani 1 1 d . . . . .
C21_12 C 1.5758(4) 0.03058(14) 0.10539(15) 0.0386(7) Uani 1 1 d . . . . .
H21_12 H 1.486087 0.025845 0.089817 0.046 Uiso 1 1 calc R U . . .
C22_12 C 1.6840(4) 0.01542(16) 0.06803(17) 0.0501(10) Uani 1 1 d . . . . .
H22_12 H 1.668261 0.000840 0.026947 0.060 Uiso 1 1 calc R U . . .
C23_12 C 1.8144(4) 0.02161(16) 0.09080(19) 0.0523(11) Uani 1 1 d . . . . .
H23_12 H 1.888457 0.011031 0.065492 0.063 Uiso 1 1 calc R U . . .
C24_12 C 1.8368(3) 0.04306(14) 0.15000(19) 0.0436(8) Uani 1 1 d . . . . .
H24_12 H 1.926573 0.047040 0.165597 0.052 Uiso 1 1 calc R U . . .
C25_12 C 1.7297(3) 0.05901(13) 0.18733(16) 0.0334(6) Uani 1 1 d . . . . .
H25_12 H 1.746310 0.074366 0.228111 0.040 Uiso 1 1 calc R U . . .
C1_12 C 1.3511(3) 0.14438(11) 0.11686(11) 0.0212(5) Uani 1 1 d . . . . .
P1_13 P 0.65639(7) 0.35843(3) 0.49429(3) 0.02136(14) Uani 1 1 d . . . . .
C2_13 C 0.9248(3) 0.34118(13) 0.52086(12) 0.0277(6) Uani 1 1 d . . . . .
H2_13 H 0.895494 0.337172 0.561843 0.033 Uiso 1 1 calc R U . . .
C3_13 C 1.0603(3) 0.33717(14) 0.50658(14) 0.0329(6) Uani 1 1 d . . . . .
H3_13 H 1.124083 0.330603 0.537768 0.039 Uiso 1 1 calc R U . . .
C4_13 C 1.1029(3) 0.34274(15) 0.44667(15) 0.0379(7) Uani 1 1 d . . . . .
H4_13 H 1.195910 0.339821 0.436898 0.045 Uiso 1 1 calc R U . . .
C5_13 C 1.0107(4) 0.35250(15) 0.40119(14) 0.0399(7) Uani 1 1 d . . . . .
H5_13 H 1.040759 0.356661 0.360341 0.048 Uiso 1 1 calc R U . . .
C6_13 C 0.8744(3) 0.35629(13) 0.41475(13) 0.0309(6) Uani 1 1 d . . . . .
H6_13 H 0.810725 0.362355 0.383342 0.037 Uiso 1 1 calc R U . . .
C7_13 C 0.5501(3) 0.34948(12) 0.42770(12) 0.0253(5) Uani 1 1 d . . . . .
C8_13 C 0.5188(4) 0.39987(14) 0.39419(14) 0.0382(7) Uani 1 1 d . . . . .
H8_13 H 0.554801 0.439932 0.406018 0.046 Uiso 1 1 calc R U . . .
C9_13 C 0.4350(4) 0.39123(14) 0.34368(15) 0.0418(8) Uani 1 1 d . . . . .
H9_13 H 0.412800 0.425522 0.320950 0.050 Uiso 1 1 calc R U . . .
C10_13 C 0.3834(3) 0.33293(14) 0.32609(13) 0.0321(6) Uani 1 1 d . . . . .
H10_13 H 0.326350 0.327258 0.291165 0.039 Uiso 1 1 calc R U . . .
C11_13 C 0.4144(3) 0.28297(13) 0.35900(13) 0.0287(6) Uani 1 1 d . . . . .
H11_13 H 0.378829 0.242984 0.346608 0.034 Uiso 1 1 calc R U . . .
C12_13 C 0.4971(3) 0.29082(12) 0.41002(12) 0.0273(5) Uani 1 1 d . . . . .
H12_13 H 0.517715 0.256385 0.432890 0.033 Uiso 1 1 calc R U . . .
C13_13 C 0.6077(3) 0.29918(11) 0.54539(11) 0.0214(5) Uani 1 1 d . . . . .
C14_13 C 0.6710(3) 0.24334(12) 0.54311(12) 0.0251(5) Uani 1 1 d . . . . .
H14_13 H 0.742915 0.236670 0.515233 0.030 Uiso 1 1 calc R U . . .
C15_13 C 0.6286(3) 0.19736(12) 0.58183(13) 0.0278(6) Uani 1 1 d . . . . .
H15_13 H 0.670708 0.158982 0.580009 0.033 Uiso 1 1 calc R U . . .
C16_13 C 0.5257(3) 0.20742(13) 0.62277(13) 0.0305(6) Uani 1 1 d . . . . .
H16_13 H 0.500296 0.176787 0.650666 0.037 Uiso 1 1 calc R U . . .
C17_13 C 0.4592(4) 0.26196(14) 0.62348(16) 0.0409(8) Uani 1 1 d . . . . .
H17_13 H 0.385992 0.267983 0.650791 0.049 Uiso 1 1 calc R U . . .
C18_13 C 0.4988(3) 0.30767(13) 0.58463(14) 0.0328(6) Uani 1 1 d . . . . .
H18_13 H 0.451888 0.344763 0.584655 0.039 Uiso 1 1 calc R U . . .
C19_13 C 0.6312(3) 0.43470(11) 0.52927(12) 0.0253(5) Uani 1 1 d . . . . .
H19A_13 H 0.653952 0.465811 0.498850 0.030 Uiso 1 1 calc R U . . .
H19B_13 H 0.534204 0.437628 0.539354 0.030 Uiso 1 1 calc R U . . .
C20_13 C 0.7134(3) 0.45063(11) 0.58644(13) 0.0263(5) Uani 1 1 d . . . . .
C21_13 C 0.8456(3) 0.47536(14) 0.58259(16) 0.0393(7) Uani 1 1 d . . . . .
H21_13 H 0.884768 0.482486 0.543808 0.047 Uiso 1 1 calc R U . . .
C22_13 C 0.9199(4) 0.48955(15) 0.63583(19) 0.0474(9) Uani 1 1 d . . . . .
H22_13 H 1.010014 0.506316 0.633132 0.057 Uiso 1 1 calc R U . . .
C23_13 C 0.8644(4) 0.47955(14) 0.69247(17) 0.0445(8) Uani 1 1 d . . . . .
H23_13 H 0.916490 0.488782 0.728478 0.053 Uiso 1 1 calc R U . . .
C24_13 C 0.7338(4) 0.45628(14) 0.69661(15) 0.0385(7) Uani 1 1 d . . . . .
H24_13 H 0.694663 0.450208 0.735594 0.046 Uiso 1 1 calc R U . . .
C25_13 C 0.6586(3) 0.44157(12) 0.64403(13) 0.0299(6) Uani 1 1 d . . . . .
H25_13 H 0.568422 0.425073 0.647346 0.036 Uiso 1 1 calc R U . . .
C1_13 C 0.8318(3) 0.35105(11) 0.47537(12) 0.0240(5) Uani 1 1 d . . . . .
C101 C 0.9681(3) 0.39543(14) -0.10704(14) 0.0368(7) Uani 1 1 d . . . . .
H101 H 0.939977 0.435655 -0.096340 0.044 Uiso 1 1 calc R U . . .
P1_14 P 0.02164(6) 0.13755(3) 0.68701(3) 0.02123(14) Uani 1 1 d . . . . .
C2_14 C 0.2125(3) 0.12706(13) 0.59586(13) 0.0295(6) Uani 1 1 d . . . . .
H2_14 H 0.270321 0.114767 0.627240 0.035 Uiso 1 1 calc R U . . .
C3_14 C 0.2589(3) 0.12916(15) 0.53645(14) 0.0344(6) Uani 1 1 d . . . . .
H3_14 H 0.348847 0.118589 0.527128 0.041 Uiso 1 1 calc R U . . .
C4_14 C 0.1743(3) 0.14671(15) 0.49038(13) 0.0340(6) Uani 1 1 d . . . . .
H4_14 H 0.206465 0.148345 0.449596 0.041 Uiso 1 1 calc R U . . .
C5_14 C 0.0427(3) 0.16186(14) 0.50403(14) 0.0336(6) Uani 1 1 d . . . . .
H5_14 H -0.015078 0.173776 0.472440 0.040 Uiso 1 1 calc R U . . .
C6_14 C -0.0049(3) 0.15971(13) 0.56334(13) 0.0279(6) Uani 1 1 d . . . . .
H6_14 H -0.095448 0.169594 0.572339 0.034 Uiso 1 1 calc R U . . .
C7_14 C 0.1651(3) 0.14635(11) 0.73743(11) 0.0216(5) Uani 1 1 d . . . . .
C8_14 C 0.2377(3) 0.20292(12) 0.73997(12) 0.0233(5) Uani 1 1 d . . . . .
H8_14 H 0.211196 0.234894 0.715066 0.028 Uiso 1 1 calc R U . . .
C9_14 C 0.3484(3) 0.21277(13) 0.77864(12) 0.0268(5) Uani 1 1 d . . . . .
H9_14 H 0.398373 0.251219 0.779997 0.032 Uiso 1 1 calc R U . . .
C10_14 C 0.3858(3) 0.16596(13) 0.81545(13) 0.0306(6) Uani 1 1 d . . . . .
H10_14 H 0.461193 0.172528 0.842274 0.037 Uiso 1 1 calc R U . . .
C11_14 C 0.3138(3) 0.11011(14) 0.81306(15) 0.0373(7) Uani 1 1 d . . . . .
H11_14 H 0.339766 0.078381 0.838396 0.045 Uiso 1 1 calc R U . . .
C12_14 C 0.2035(3) 0.09974(13) 0.77394(15) 0.0336(6) Uani 1 1 d . . . . .
H12_14 H 0.154725 0.060990 0.772223 0.040 Uiso 1 1 calc R U . . .
C13_14 C -0.0903(3) 0.19784(11) 0.70665(12) 0.0220(5) Uani 1 1 d . . . . .
C14_14 C -0.0831(3) 0.25303(12) 0.67635(12) 0.0239(5) Uani 1 1 d . . . . .
H14_14 H -0.022605 0.258179 0.643118 0.029 Uiso 1 1 calc R U . . .
C15_14 C -0.1650(3) 0.30022(12) 0.69523(13) 0.0279(6) Uani 1 1 d . . . . .
H15_14 H -0.160304 0.337843 0.674797 0.033 Uiso 1 1 calc R U . . .
C16_14 C -0.2534(3) 0.29302(13) 0.74354(13) 0.0295(6) Uani 1 1 d . . . . .
H16_14 H -0.311239 0.325103 0.755268 0.035 Uiso 1 1 calc R U . . .
C17_14 C -0.2577(3) 0.23919(14) 0.77474(13) 0.0316(6) Uani 1 1 d . . . . .
H17_14 H -0.316627 0.234766 0.808626 0.038 Uiso 1 1 calc R U . . .
C18_14 C -0.1766(3) 0.19187(13) 0.75679(13) 0.0288(6) Uani 1 1 d . . . . .
H18_14 H -0.179325 0.155061 0.778555 0.035 Uiso 1 1 calc R U . . .
C19_14 C -0.0627(3) 0.06273(12) 0.69739(14) 0.0285(6) Uani 1 1 d . . . . .
H19A_14 H 0.000758 0.030315 0.686093 0.034 Uiso 1 1 calc R U . . .
H19B_14 H -0.084656 0.059290 0.741233 0.034 Uiso 1 1 calc R U . . .
C20_14 C -0.1918(3) 0.05064(12) 0.66023(15) 0.0306(6) Uani 1 1 d . . . . .
C21_14 C -0.1849(4) 0.02969(13) 0.59955(16) 0.0392(7) Uani 1 1 d . . . . .
H21_14 H -0.099647 0.024074 0.580751 0.047 Uiso 1 1 calc R U . . .
C22_14 C -0.3039(4) 0.01696(15) 0.56643(19) 0.0513(10) Uani 1 1 d . . . . .
H22_14 H -0.299864 0.003043 0.524730 0.062 Uiso 1 1 calc R U . . .
C23_14 C -0.4278(4) 0.02450(15) 0.5940(2) 0.0548(11) Uani 1 1 d . . . . .
H23_14 H -0.508697 0.015858 0.571172 0.066 Uiso 1 1 calc R U . . .
C24_14 C -0.4348(3) 0.04449(15) 0.6546(2) 0.0474(9) Uani 1 1 d . . . . .
H24_14 H -0.520321 0.049027 0.673497 0.057 Uiso 1 1 calc R U . . .
C25_14 C -0.3165(3) 0.05801(13) 0.68797(17) 0.0365(7) Uani 1 1 d . . . . .
H25_14 H -0.321011 0.072223 0.729569 0.044 Uiso 1 1 calc R U . . .
C1_14 C 0.0805(3) 0.14297(11) 0.60987(12) 0.0228(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1_1 F1_1 1.392(4) . ?
B1_1 C1_1 1.609(5) . ?
B1_1 C2_1 1.616(5) . ?
B1_1 H1_1 1.24(3) . ?
N1_1 C1_1 1.140(4) . ?
C2_1 N2_1 1.152(4) . ?
B1_2 F1_2 1.411(4) . ?
B1_2 C2_2 1.612(4) . ?
B1_2 C1_2 1.613(4) . ?
B1_2 H1_2 1.09(4) . ?
N1_2 C1_2 1.141(4) . ?
C2_2 N2_2 1.140(4) . ?
B1_3 F1_3 1.413(4) . ?
B1_3 C2_3 1.604(5) . ?
B1_3 C1_3 1.619(5) . ?
B1_3 H1_3 1.13(4) . ?
C1_3 N1_3 1.143(4) . ?
C2_3 N2_3 1.146(4) . ?
B1_4 F1_4 1.416(4) . ?
B1_4 C2_4 1.610(5) . ?
B1_4 C1_4 1.617(4) . ?
B1_4 H1_4 1.14(4) . ?
N1_4 C1_4 1.142(4) . ?
C2_4 N2_4 1.145(4) . ?
P1_11 C12_11 1.795(2) . ?
P1_11 C7_11 1.796(3) . ?
P1_11 C1_11 1.800(3) . ?
P1_11 C18_11 1.821(3) . ?
C2_11 C3_11 1.393(4) . ?
C2_11 C1_11 1.397(4) . ?
C2_11 H2_11 0.9500 . ?
C3_11 C4_11 1.380(5) . ?
C3_11 H3_11 0.9500 . ?
C4_11 C5_11 1.378(4) . ?
C4_11 H4_11 0.9500 . ?
C5_11 C6_11 1.387(4) . ?
C5_11 H5_11 0.9500 . ?
C6_11 C1_11 1.388(4) . ?
C6_11 H6_11 0.9500 . ?
C7_11 C8_11 1.391(4) . ?
C7_11 C101 1.399(4) . ?
C8_11 C9_11 1.385(4) . ?
C8_11 H8_11 0.9500 . ?
C9_11 C10_11 1.384(4) . ?
C9_11 H9_11 0.9500 . ?
C10_11 C11_11 1.384(4) . ?
C10_11 H10_11 0.9500 . ?
C11_11 C101 1.383(4) . ?
C11_11 H11_11 0.9500 . ?
C12_11 C17_11 1.387(4) . ?
C12_11 C13_11 1.392(4) . ?
C13_11 C14_11 1.391(4) . ?
C13_11 H13_11 0.9500 . ?
C14_11 C15_11 1.368(4) . ?
C14_11 H14_11 0.9500 . ?
C15_11 C16_11 1.388(4) . ?
C15_11 H15_11 0.9500 . ?
C16_11 C17_11 1.377(4) . ?
C16_11 H16_11 0.9500 . ?
C17_11 H17_11 0.9500 . ?
C18_11 C19_11 1.514(4) . ?
C18_11 H18A_11 0.9900 . ?
C18_11 H18B_11 0.9900 . ?
C19_11 C20_11 1.386(4) . ?
C19_11 C24_11 1.397(4) . ?
C20_11 C21_11 1.384(4) . ?
C20_11 H20_11 0.9500 . ?
C21_11 C22_11 1.378(5) . ?
C21_11 H21_11 0.9500 . ?
C22_11 C23_11 1.369(6) . ?
C22_11 H22_11 0.9500 . ?
C23_11 C24_11 1.396(5) . ?
C23_11 H23_11 0.9500 . ?
C24_11 H24_11 0.9500 . ?
P1_12 C1_12 1.795(3) . ?
P1_12 C7_12 1.795(3) . ?
P1_12 C13_12 1.795(3) . ?
P1_12 C19_12 1.818(3) . ?
C2_12 C3_12 1.383(4) . ?
C2_12 C1_12 1.399(4) . ?
C2_12 H2_12 0.9500 . ?
C3_12 C4_12 1.387(4) . ?
C3_12 H3_12 0.9500 . ?
C4_12 C5_12 1.384(4) . ?
C4_12 H4_12 0.9500 . ?
C5_12 C6_12 1.386(4) . ?
C5_12 H5_12 0.9500 . ?
C6_12 C1_12 1.392(4) . ?
C6_12 H6_12 0.9500 . ?
C7_12 C8_12 1.392(3) . ?
C7_12 C12_12 1.397(4) . ?
C8_12 C9_12 1.384(4) . ?
C8_12 H8_12 0.9500 . ?
C9_12 C10_12 1.384(4) . ?
C9_12 H9_12 0.9500 . ?
C10_12 C11_12 1.388(4) . ?
C10_12 H10_12 0.9500 . ?
C11_12 C12_12 1.382(4) . ?
C11_12 H11_12 0.9500 . ?
C12_12 H12_12 0.9500 . ?
C13_12 C14_12 1.391(4) . ?
C13_12 C18_12 1.394(3) . ?
C14_12 C15_12 1.387(4) . ?
C14_12 H14_12 0.9500 . ?
C15_12 C16_12 1.380(4) . ?
C15_12 H15_12 0.9500 . ?
C16_12 C17_12 1.392(4) . ?
C16_12 H16_12 0.9500 . ?
C17_12 C18_12 1.381(4) . ?
C17_12 H17_12 0.9500 . ?
C18_12 H18_12 0.9500 . ?
C19_12 C20_12 1.515(4) . ?
C19_12 H19A_12 0.9900 . ?
C19_12 H19B_12 0.9900 . ?
C20_12 C21_12 1.382(4) . ?
C20_12 C25_12 1.390(4) . ?
C21_12 C22_12 1.392(5) . ?
C21_12 H21_12 0.9500 . ?
C22_12 C23_12 1.381(6) . ?
C22_12 H22_12 0.9500 . ?
C23_12 C24_12 1.371(6) . ?
C23_12 H23_12 0.9500 . ?
C24_12 C25_12 1.387(4) . ?
C24_12 H24_12 0.9500 . ?
C25_12 H25_12 0.9500 . ?
P1_13 C7_13 1.795(3) . ?
P1_13 C13_13 1.795(2) . ?
P1_13 C1_13 1.798(3) . ?
P1_13 C19_13 1.823(3) . ?
C2_13 C3_13 1.383(4) . ?
C2_13 C1_13 1.386(4) . ?
C2_13 H2_13 0.9500 . ?
C3_13 C4_13 1.387(4) . ?
C3_13 H3_13 0.9500 . ?
C4_13 C5_13 1.380(5) . ?
C4_13 H4_13 0.9500 . ?
C5_13 C6_13 1.387(5) . ?
C5_13 H5_13 0.9500 . ?
C6_13 C1_13 1.401(4) . ?
C6_13 H6_13 0.9500 . ?
C7_13 C12_13 1.394(4) . ?
C7_13 C8_13 1.394(4) . ?
C8_13 C9_13 1.382(4) . ?
C8_13 H8_13 0.9500 . ?
C9_13 C10_13 1.382(4) . ?
C9_13 H9_13 0.9500 . ?
C10_13 C11_13 1.378(4) . ?
C10_13 H10_13 0.9500 . ?
C11_13 C12_13 1.383(4) . ?
C11_13 H11_13 0.9500 . ?
C12_13 H12_13 0.9500 . ?
C13_13 C14_13 1.392(4) . ?
C13_13 C18_13 1.393(4) . ?
C14_13 C15_13 1.391(4) . ?
C14_13 H14_13 0.9500 . ?
C15_13 C16_13 1.376(4) . ?
C15_13 H15_13 0.9500 . ?
C16_13 C17_13 1.384(4) . ?
C16_13 H16_13 0.9500 . ?
C17_13 C18_13 1.381(4) . ?
C17_13 H17_13 0.9500 . ?
C18_13 H18_13 0.9500 . ?
C19_13 C20_13 1.509(4) . ?
C19_13 H19A_13 0.9900 . ?
C19_13 H19B_13 0.9900 . ?
C20_13 C25_13 1.392(4) . ?
C20_13 C21_13 1.395(4) . ?
C21_13 C22_13 1.392(5) . ?
C21_13 H21_13 0.9500 . ?
C22_13 C23_13 1.379(6) . ?
C22_13 H22_13 0.9500 . ?
C23_13 C24_13 1.370(5) . ?
C23_13 H23_13 0.9500 . ?
C24_13 C25_13 1.386(4) . ?
C24_13 H24_13 0.9500 . ?
C25_13 H25_13 0.9500 . ?
C101 H101 0.9500 . ?
P1_14 C13_14 1.795(3) . ?
P1_14 C1_14 1.795(3) . ?
P1_14 C7_14 1.795(3) . ?
P1_14 C19_14 1.817(3) . ?
C2_14 C3_14 1.382(4) . ?
C2_14 C1_14 1.398(4) . ?
C2_14 H2_14 0.9500 . ?
C3_14 C4_14 1.389(4) . ?
C3_14 H3_14 0.9500 . ?
C4_14 C5_14 1.389(4) . ?
C4_14 H4_14 0.9500 . ?
C5_14 C6_14 1.384(4) . ?
C5_14 H5_14 0.9500 . ?
C6_14 C1_14 1.396(4) . ?
C6_14 H6_14 0.9500 . ?
C7_14 C12_14 1.387(4) . ?
C7_14 C8_14 1.393(4) . ?
C8_14 C9_14 1.386(4) . ?
C8_14 H8_14 0.9500 . ?
C9_14 C10_14 1.391(4) . ?
C9_14 H9_14 0.9500 . ?
C10_14 C11_14 1.377(4) . ?
C10_14 H10_14 0.9500 . ?
C11_14 C12_14 1.390(4) . ?
C11_14 H11_14 0.9500 . ?
C12_14 H12_14 0.9500 . ?
C13_14 C14_14 1.397(3) . ?
C13_14 C18_14 1.399(4) . ?
C14_14 C15_14 1.387(4) . ?
C14_14 H14_14 0.9500 . ?
C15_14 C16_14 1.384(4) . ?
C15_14 H15_14 0.9500 . ?
C16_14 C17_14 1.382(4) . ?
C16_14 H16_14 0.9500 . ?
C17_14 C18_14 1.379(4) . ?
C17_14 H17_14 0.9500 . ?
C18_14 H18_14 0.9500 . ?
C19_14 C20_14 1.519(4) . ?
C19_14 H19A_14 0.9900 . ?
C19_14 H19B_14 0.9900 . ?
C20_14 C21_14 1.387(5) . ?
C20_14 C25_14 1.389(4) . ?
C21_14 C22_14 1.392(5) . ?
C21_14 H21_14 0.9500 . ?
C22_14 C23_14 1.382(6) . ?
C22_14 H22_14 0.9500 . ?
C23_14 C24_14 1.379(6) . ?
C23_14 H23_14 0.9500 . ?
C24_14 C25_14 1.392(5) . ?
C24_14 H24_14 0.9500 . ?
C25_14 H25_14 0.9500 . ?

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
F1_1 B1_1 C1_1 110.4(3) . . ?
F1_1 B1_1 C2_1 109.7(3) . . ?
C1_1 B1_1 C2_1 105.6(2) . . ?
F1_1 B1_1 H1_1 109.0(12) . . ?
C1_1 B1_1 H1_1 104.9(12) . . ?
C2_1 B1_1 H1_1 117.0(12) . . ?
N2_1 C2_1 B1_1 179.1(3) . . ?
N1_1 C1_1 B1_1 179.4(3) . . ?
F1_2 B1_2 C2_2 108.9(2) . . ?
F1_2 B1_2 C1_2 108.9(2) . . ?
C2_2 B1_2 C1_2 108.0(2) . . ?
F1_2 B1_2 H1_2 111(2) . . ?
C2_2 B1_2 H1_2 109(2) . . ?
C1_2 B1_2 H1_2 110(2) . . ?
N2_2 C2_2 B1_2 178.0(3) . . ?
N1_2 C1_2 B1_2 178.3(3) . . ?
F1_3 B1_3 C2_3 109.8(2) . . ?
F1_3 B1_3 C1_3 110.8(2) . . ?
C2_3 B1_3 C1_3 107.3(3) . . ?
F1_3 B1_3 H1_3 109(2) . . ?
C2_3 B1_3 H1_3 111(2) . . ?
C1_3 B1_3 H1_3 109.9(19) . . ?
N1_3 C1_3 B1_3 178.4(3) . . ?
N2_3 C2_3 B1_3 177.9(3) . . ?
F1_4 B1_4 C2_4 108.1(2) . . ?
F1_4 B1_4 C1_4 108.6(3) . . ?
C2_4 B1_4 C1_4 107.9(2) . . ?
F1_4 B1_4 H1_4 114(2) . . ?
C2_4 B1_4 H1_4 109(2) . . ?
C1_4 B1_4 H1_4 109(2) . . ?
N2_4 C2_4 B1_4 178.3(3) . . ?
N1_4 C1_4 B1_4 179.2(3) . . ?
C12_11 P1_11 C7_11 108.15(12) . . ?
C12_11 P1_11 C1_11 108.76(12) . . ?
C7_11 P1_11 C1_11 111.59(13) . . ?
C12_11 P1_11 C18_11 110.85(12) . . ?
C7_11 P1_11 C18_11 107.47(13) . . ?
C1_11 P1_11 C18_11 110.00(13) . . ?
C3_11 C2_11 C1_11 118.8(3) . . ?
C3_11 C2_11 H2_11 120.6 . . ?
C1_11 C2_11 H2_11 120.6 . . ?
C4_11 C3_11 C2_11 120.5(3) . . ?
C4_11 C3_11 H3_11 119.8 . . ?
C2_11 C3_11 H3_11 119.8 . . ?
C5_11 C4_11 C3_11 120.3(3) . . ?
C5_11 C4_11 H4_11 119.8 . . ?
C3_11 C4_11 H4_11 119.8 . . ?
C4_11 C5_11 C6_11 120.3(3) . . ?
C4_11 C5_11 H5_11 119.9 . . ?
C6_11 C5_11 H5_11 119.9 . . ?
C1_11 C6_11 C5_11 119.5(3) . . ?
C1_11 C6_11 H6_11 120.2 . . ?
C5_11 C6_11 H6_11 120.2 . . ?
C8_11 C7_11 C101 120.0(3) . . ?
C8_11 C7_11 P1_11 119.5(2) . . ?
C101 C7_11 P1_11 120.5(2) . . ?
C9_11 C8_11 C7_11 120.0(2) . . ?
C9_11 C8_11 H8_11 120.0 . . ?
C7_11 C8_11 H8_11 120.0 . . ?
C10_11 C9_11 C8_11 120.0(3) . . ?
C10_11 C9_11 H9_11 120.0 . . ?
C8_11 C9_11 H9_11 120.0 . . ?
C9_11 C10_11 C11_11 120.1(3) . . ?
C9_11 C10_11 H10_11 119.9 . . ?
C11_11 C10_11 H10_11 119.9 . . ?
C101 C11_11 C10_11 120.6(3) . . ?
C101 C11_11 H11_11 119.7 . . ?
C10_11 C11_11 H11_11 119.7 . . ?
C17_11 C12_11 C13_11 119.9(2) . . ?
C17_11 C12_11 P1_11 119.2(2) . . ?
C13_11 C12_11 P1_11 120.7(2) . . ?
C14_11 C13_11 C12_11 119.5(3) . . ?
C14_11 C13_11 H13_11 120.3 . . ?
C12_11 C13_11 H13_11 120.3 . . ?
C15_11 C14_11 C13_11 120.3(3) . . ?
C15_11 C14_11 H14_11 119.8 . . ?
C13_11 C14_11 H14_11 119.8 . . ?
C14_11 C15_11 C16_11 120.1(3) . . ?
C14_11 C15_11 H15_11 120.0 . . ?
C16_11 C15_11 H15_11 120.0 . . ?
C17_11 C16_11 C15_11 120.3(3) . . ?
C17_11 C16_11 H16_11 119.9 . . ?
C15_11 C16_11 H16_11 119.9 . . ?
C16_11 C17_11 C12_11 119.8(3) . . ?
C16_11 C17_11 H17_11 120.1 . . ?
C12_11 C17_11 H17_11 120.1 . . ?
C19_11 C18_11 P1_11 114.88(18) . . ?
C19_11 C18_11 H18A_11 108.5 . . ?
P1_11 C18_11 H18A_11 108.5 . . ?
C19_11 C18_11 H18B_11 108.5 . . ?
P1_11 C18_11 H18B_11 108.5 . . ?
H18A_11 C18_11 H18B_11 107.5 . . ?
C20_11 C19_11 C24_11 118.6(3) . . ?
C20_11 C19_11 C18_11 121.1(2) . . ?
C24_11 C19_11 C18_11 120.3(3) . . ?
C21_11 C20_11 C19_11 121.5(3) . . ?
C21_11 C20_11 H20_11 119.3 . . ?
C19_11 C20_11 H20_11 119.3 . . ?
C22_11 C21_11 C20_11 119.5(3) . . ?
C22_11 C21_11 H21_11 120.2 . . ?
C20_11 C21_11 H21_11 120.2 . . ?
C23_11 C22_11 C21_11 120.0(3) . . ?
C23_11 C22_11 H22_11 120.0 . . ?
C21_11 C22_11 H22_11 120.0 . . ?
C22_11 C23_11 C24_11 121.0(3) . . ?
C22_11 C23_11 H23_11 119.5 . . ?
C24_11 C23_11 H23_11 119.5 . . ?
C23_11 C24_11 C19_11 119.4(3) . . ?
C23_11 C24_11 H24_11 120.3 . . ?
C19_11 C24_11 H24_11 120.3 . . ?
C6_11 C1_11 C2_11 120.6(3) . . ?
C6_11 C1_11 P1_11 119.7(2) . . ?
C2_11 C1_11 P1_11 119.7(2) . . ?
C1_12 P1_12 C7_12 110.58(12) . . ?
C1_12 P1_12 C13_12 107.69(12) . . ?
C7_12 P1_12 C13_12 108.88(11) . . ?
C1_12 P1_12 C19_12 110.45(12) . . ?
C7_12 P1_12 C19_12 110.28(12) . . ?
C13_12 P1_12 C19_12 108.89(12) . . ?
C3_12 C2_12 C1_12 120.2(3) . . ?
C3_12 C2_12 H2_12 119.9 . . ?
C1_12 C2_12 H2_12 119.9 . . ?
C2_12 C3_12 C4_12 120.0(3) . . ?
C2_12 C3_12 H3_12 120.0 . . ?
C4_12 C3_12 H3_12 120.0 . . ?
C5_12 C4_12 C3_12 120.0(3) . . ?
C5_12 C4_12 H4_12 120.0 . . ?
C3_12 C4_12 H4_12 120.0 . . ?
C4_12 C5_12 C6_12 120.4(3) . . ?
C4_12 C5_12 H5_12 119.8 . . ?
C6_12 C5_12 H5_12 119.8 . . ?
C5_12 C6_12 C1_12 119.8(3) . . ?
C5_12 C6_12 H6_12 120.1 . . ?
C1_12 C6_12 H6_12 120.1 . . ?
C8_12 C7_12 C12_12 119.7(2) . . ?
C8_12 C7_12 P1_12 120.63(19) . . ?
C12_12 C7_12 P1_12 119.40(19) . . ?
C9_12 C8_12 C7_12 119.8(2) . . ?
C9_12 C8_12 H8_12 120.1 . . ?
C7_12 C8_12 H8_12 120.1 . . ?
C10_12 C9_12 C8_12 120.5(2) . . ?
C10_12 C9_12 H9_12 119.8 . . ?
C8_12 C9_12 H9_12 119.8 . . ?
C9_12 C10_12 C11_12 119.9(2) . . ?
C9_12 C10_12 H10_12 120.0 . . ?
C11_12 C10_12 H10_12 120.0 . . ?
C12_12 C11_12 C10_12 120.1(3) . . ?
C12_12 C11_12 H11_12 120.0 . . ?
C10_12 C11_12 H11_12 120.0 . . ?
C11_12 C12_12 C7_12 120.0(2) . . ?
C11_12 C12_12 H12_12 120.0 . . ?
C7_12 C12_12 H12_12 120.0 . . ?
C14_12 C13_12 C18_12 120.1(2) . . ?
C14_12 C13_12 P1_12 122.41(19) . . ?
C18_12 C13_12 P1_12 117.45(18) . . ?
C15_12 C14_12 C13_12 119.2(2) . . ?
C15_12 C14_12 H14_12 120.4 . . ?
C13_12 C14_12 H14_12 120.4 . . ?
C16_12 C15_12 C14_12 120.7(2) . . ?
C16_12 C15_12 H15_12 119.6 . . ?
C14_12 C15_12 H15_12 119.6 . . ?
C15_12 C16_12 C17_12 120.1(2) . . ?
C15_12 C16_12 H16_12 120.0 . . ?
C17_12 C16_12 H16_12 120.0 . . ?
C18_12 C17_12 C16_12 119.7(2) . . ?
C18_12 C17_12 H17_12 120.2 . . ?
C16_12 C17_12 H17_12 120.2 . . ?
C17_12 C18_12 C13_12 120.2(2) . . ?
C17_12 C18_12 H18_12 119.9 . . ?
C13_12 C18_12 H18_12 119.9 . . ?
C20_12 C19_12 P1_12 113.79(17) . . ?
C20_12 C19_12 H19A_12 108.8 . . ?
P1_12 C19_12 H19A_12 108.8 . . ?
C20_12 C19_12 H19B_12 108.8 . . ?
P1_12 C19_12 H19B_12 108.8 . . ?
H19A_12 C19_12 H19B_12 107.7 . . ?
C21_12 C20_12 C25_12 119.2(3) . . ?
C21_12 C20_12 C19_12 120.7(3) . . ?
C25_12 C20_12 C19_12 120.1(3) . . ?
C20_12 C21_12 C22_12 120.4(3) . . ?
C20_12 C21_12 H21_12 119.8 . . ?
C22_12 C21_12 H21_12 119.8 . . ?
C23_12 C22_12 C21_12 119.9(4) . . ?
C23_12 C22_12 H22_12 120.1 . . ?
C21_12 C22_12 H22_12 120.1 . . ?
C24_12 C23_12 C22_12 119.9(3) . . ?
C24_12 C23_12 H23_12 120.1 . . ?
C22_12 C23_12 H23_12 120.1 . . ?
C23_12 C24_12 C25_12 120.6(3) . . ?
C23_12 C24_12 H24_12 119.7 . . ?
C25_12 C24_12 H24_12 119.7 . . ?
C24_12 C25_12 C20_12 119.9(3) . . ?
C24_12 C25_12 H25_12 120.0 . . ?
C20_12 C25_12 H25_12 120.0 . . ?
C6_12 C1_12 C2_12 119.5(2) . . ?
C6_12 C1_12 P1_12 118.8(2) . . ?
C2_12 C1_12 P1_12 121.6(2) . . ?
C7_13 P1_13 C13_13 108.47(12) . . ?
C7_13 P1_13 C1_13 111.74(13) . . ?
C13_13 P1_13 C1_13 108.20(12) . . ?
C7_13 P1_13 C19_13 107.36(12) . . ?
C13_13 P1_13 C19_13 111.09(12) . . ?
C1_13 P1_13 C19_13 110.00(13) . . ?
C3_13 C2_13 C1_13 120.0(3) . . ?
C3_13 C2_13 H2_13 120.0 . . ?
C1_13 C2_13 H2_13 120.0 . . ?
C2_13 C3_13 C4_13 120.0(3) . . ?
C2_13 C3_13 H3_13 120.0 . . ?
C4_13 C3_13 H3_13 120.0 . . ?
C5_13 C4_13 C3_13 120.3(3) . . ?
C5_13 C4_13 H4_13 119.9 . . ?
C3_13 C4_13 H4_13 119.9 . . ?
C4_13 C5_13 C6_13 120.4(3) . . ?
C4_13 C5_13 H5_13 119.8 . . ?
C6_13 C5_13 H5_13 119.8 . . ?
C5_13 C6_13 C1_13 119.1(3) . . ?
C5_13 C6_13 H6_13 120.4 . . ?
C1_13 C6_13 H6_13 120.4 . . ?
C12_13 C7_13 C8_13 119.9(3) . . ?
C12_13 C7_13 P1_13 118.75(19) . . ?
C8_13 C7_13 P1_13 121.4(2) . . ?
C9_13 C8_13 C7_13 119.6(3) . . ?
C9_13 C8_13 H8_13 120.2 . . ?
C7_13 C8_13 H8_13 120.2 . . ?
C10_13 C9_13 C8_13 120.3(3) . . ?
C10_13 C9_13 H9_13 119.9 . . ?
C8_13 C9_13 H9_13 119.9 . . ?
C11_13 C10_13 C9_13 120.3(3) . . ?
C11_13 C10_13 H10_13 119.9 . . ?
C9_13 C10_13 H10_13 119.9 . . ?
C10_13 C11_13 C12_13 120.3(3) . . ?
C10_13 C11_13 H11_13 119.9 . . ?
C12_13 C11_13 H11_13 119.9 . . ?
C11_13 C12_13 C7_13 119.7(2) . . ?
C11_13 C12_13 H12_13 120.2 . . ?
C7_13 C12_13 H12_13 120.2 . . ?
C14_13 C13_13 C18_13 119.8(2) . . ?
C14_13 C13_13 P1_13 120.7(2) . . ?
C18_13 C13_13 P1_13 119.3(2) . . ?
C15_13 C14_13 C13_13 119.7(2) . . ?
C15_13 C14_13 H14_13 120.1 . . ?
C13_13 C14_13 H14_13 120.1 . . ?
C16_13 C15_13 C14_13 120.1(3) . . ?
C16_13 C15_13 H15_13 120.0 . . ?
C14_13 C15_13 H15_13 120.0 . . ?
C15_13 C16_13 C17_13 120.3(3) . . ?
C15_13 C16_13 H16_13 119.9 . . ?
C17_13 C16_13 H16_13 119.9 . . ?
C18_13 C17_13 C16_13 120.2(3) . . ?
C18_13 C17_13 H17_13 119.9 . . ?
C16_13 C17_13 H17_13 119.9 . . ?
C17_13 C18_13 C13_13 119.8(3) . . ?
C17_13 C18_13 H18_13 120.1 . . ?
C13_13 C18_13 H18_13 120.1 . . ?
C20_13 C19_13 P1_13 114.96(18) . . ?
C20_13 C19_13 H19A_13 108.5 . . ?
P1_13 C19_13 H19A_13 108.5 . . ?
C20_13 C19_13 H19B_13 108.5 . . ?
P1_13 C19_13 H19B_13 108.5 . . ?
H19A_13 C19_13 H19B_13 107.5 . . ?
C25_13 C20_13 C21_13 118.6(3) . . ?
C25_13 C20_13 C19_13 120.8(3) . . ?
C21_13 C20_13 C19_13 120.5(3) . . ?
C22_13 C21_13 C20_13 119.7(3) . . ?
C22_13 C21_13 H21_13 120.2 . . ?
C20_13 C21_13 H21_13 120.2 . . ?
C23_13 C22_13 C21_13 120.8(3) . . ?
C23_13 C22_13 H22_13 119.6 . . ?
C21_13 C22_13 H22_13 119.6 . . ?
C24_13 C23_13 C22_13 119.8(3) . . ?
C24_13 C23_13 H23_13 120.1 . . ?
C22_13 C23_13 H23_13 120.1 . . ?
C23_13 C24_13 C25_13 120.1(3) . . ?
C23_13 C24_13 H24_13 119.9 . . ?
C25_13 C24_13 H24_13 119.9 . . ?
C24_13 C25_13 C20_13 120.9(3) . . ?
C24_13 C25_13 H25_13 119.5 . . ?
C20_13 C25_13 H25_13 119.5 . . ?
C2_13 C1_13 C6_13 120.2(3) . . ?
C2_13 C1_13 P1_13 120.0(2) . . ?
C6_13 C1_13 P1_13 119.8(2) . . ?
C11_11 C101 C7_11 119.3(3) . . ?
C11_11 C101 H101 120.4 . . ?
C7_11 C101 H101 120.4 . . ?
C13_14 P1_14 C1_14 110.90(12) . . ?
C13_14 P1_14 C7_14 108.04(12) . . ?
C1_14 P1_14 C7_14 108.40(12) . . ?
C13_14 P1_14 C19_14 110.20(12) . . ?
C1_14 P1_14 C19_14 110.52(13) . . ?
C7_14 P1_14 C19_14 108.70(12) . . ?
C3_14 C2_14 C1_14 120.2(3) . . ?
C3_14 C2_14 H2_14 119.9 . . ?
C1_14 C2_14 H2_14 119.9 . . ?
C2_14 C3_14 C4_14 120.1(3) . . ?
C2_14 C3_14 H3_14 120.0 . . ?
C4_14 C3_14 H3_14 120.0 . . ?
C5_14 C4_14 C3_14 119.9(3) . . ?
C5_14 C4_14 H4_14 120.1 . . ?
C3_14 C4_14 H4_14 120.1 . . ?
C6_14 C5_14 C4_14 120.5(3) . . ?
C6_14 C5_14 H5_14 119.8 . . ?
C4_14 C5_14 H5_14 119.8 . . ?
C5_14 C6_14 C1_14 119.7(3) . . ?
C5_14 C6_14 H6_14 120.1 . . ?
C1_14 C6_14 H6_14 120.1 . . ?
C12_14 C7_14 C8_14 119.9(2) . . ?
C12_14 C7_14 P1_14 122.5(2) . . ?
C8_14 C7_14 P1_14 117.67(19) . . ?
C9_14 C8_14 C7_14 120.3(2) . . ?
C9_14 C8_14 H8_14 119.8 . . ?
C7_14 C8_14 H8_14 119.8 . . ?
C8_14 C9_14 C10_14 119.5(3) . . ?
C8_14 C9_14 H9_14 120.2 . . ?
C10_14 C9_14 H9_14 120.2 . . ?
C11_14 C10_14 C9_14 120.1(3) . . ?
C11_14 C10_14 H10_14 119.9 . . ?
C9_14 C10_14 H10_14 119.9 . . ?
C10_14 C11_14 C12_14 120.6(3) . . ?
C10_14 C11_14 H11_14 119.7 . . ?
C12_14 C11_14 H11_14 119.7 . . ?
C7_14 C12_14 C11_14 119.5(3) . . ?
C7_14 C12_14 H12_14 120.2 . . ?
C11_14 C12_14 H12_14 120.2 . . ?
C14_14 C13_14 C18_14 119.5(2) . . ?
C14_14 C13_14 P1_14 120.8(2) . . ?
C18_14 C13_14 P1_14 119.40(19) . . ?
C15_14 C14_14 C13_14 119.4(2) . . ?
C15_14 C14_14 H14_14 120.3 . . ?
C13_14 C14_14 H14_14 120.3 . . ?
C16_14 C15_14 C14_14 120.6(2) . . ?
C16_14 C15_14 H15_14 119.7 . . ?
C14_14 C15_14 H15_14 119.7 . . ?
C17_14 C16_14 C15_14 120.0(3) . . ?
C17_14 C16_14 H16_14 120.0 . . ?
C15_14 C16_14 H16_14 120.0 . . ?
C18_14 C17_14 C16_14 120.1(3) . . ?
C18_14 C17_14 H17_14 119.9 . . ?
C16_14 C17_14 H17_14 119.9 . . ?
C17_14 C18_14 C13_14 120.3(2) . . ?
C17_14 C18_14 H18_14 119.9 . . ?
C13_14 C18_14 H18_14 119.9 . . ?
C20_14 C19_14 P1_14 114.39(18) . . ?
C20_14 C19_14 H19A_14 108.7 . . ?
P1_14 C19_14 H19A_14 108.7 . . ?
C20_14 C19_14 H19B_14 108.7 . . ?
P1_14 C19_14 H19B_14 108.7 . . ?
H19A_14 C19_14 H19B_14 107.6 . . ?
C21_14 C20_14 C25_14 120.3(3) . . ?
C21_14 C20_14 C19_14 119.9(3) . . ?
C25_14 C20_14 C19_14 119.8(3) . . ?
C20_14 C21_14 C22_14 119.5(4) . . ?
C20_14 C21_14 H21_14 120.3 . . ?
C22_14 C21_14 H21_14 120.3 . . ?
C23_14 C22_14 C21_14 120.2(4) . . ?
C23_14 C22_14 H22_14 119.9 . . ?
C21_14 C22_14 H22_14 119.9 . . ?
C24_14 C23_14 C22_14 120.4(3) . . ?
C24_14 C23_14 H23_14 119.8 . . ?
C22_14 C23_14 H23_14 119.8 . . ?
C23_14 C24_14 C25_14 119.9(4) . . ?
C23_14 C24_14 H24_14 120.0 . . ?
C25_14 C24_14 H24_14 120.0 . . ?
C20_14 C25_14 C24_14 119.8(4) . . ?
C20_14 C25_14 H25_14 120.1 . . ?
C24_14 C25_14 H25_14 120.1 . . ?
C6_14 C1_14 C2_14 119.6(3) . . ?
C6_14 C1_14 P1_14 121.2(2) . . ?
C2_14 C1_14 P1_14 119.0(2) . . ?

_refine_diff_density_max         1.193
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.072

