# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_pnnpbphcl2
_database_code_depnum_ccdc_archive 'CCDC 2012720'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;IOMC RAS
Russia
;
_audit_update_record             
;
2020-06-29 deposited with the CCDC.	2021-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H26 B2 Cl4 N2 P2'
_chemical_formula_sum            'C24 H26 B2 Cl4 N2 P2'
_chemical_formula_weight         567.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   17.2276(5)
_cell_length_b                   11.6430(3)
_cell_length_c                   12.7160(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2550.59(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9882
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      28.69

_exptl_crystal_description       stick
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.608
_shelx_estimated_absorpt_T_min   0.839
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus tube'
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26774
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.111
_diffrn_reflns_theta_max         28.742
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6456
_reflns_number_gt                6038
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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       'APEX3 2016.9'
_computing_cell_refinement       'Saint 8.37a'
_computing_data_reduction        'Saint 8.37a'
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  SHELXL-2017/1
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion 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)+(0.0130P)²+13.2500P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.5(2)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         6456
_refine_ls_number_parameters     351
_refine_ls_number_restraints     567
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1326
_refine_ls_wR_factor_gt          0.1304
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.009
_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
P1 P 0.71543(11) 0.26643(16) 0.4690(2) 0.0106(4) Uani 0.755(3) 1 d D . P A 1
P2 P 0.47951(12) 0.3268(2) 0.52677(19) 0.0180(4) Uani 0.755(3) 1 d D . P A 1
N1 N 0.5667(3) 0.3104(6) 0.4692(5) 0.0122(11) Uani 0.755(3) 1 d D . P A 1
N2 N 0.6278(3) 0.2954(6) 0.5369(5) 0.0113(9) Uani 0.755(3) 1 d D . P A 1
C1 C 0.6638(4) 0.2852(7) 0.3459(5) 0.0122(11) Uani 0.755(3) 1 d D . P A 1
C2 C 0.5888(5) 0.3040(9) 0.3626(7) 0.0137(15) Uani 0.755(3) 1 d D . P A 1
C3 C 0.5264(5) 0.3138(9) 0.2814(7) 0.0204(14) Uani 0.755(3) 1 d D . P A 1
H3A H 0.492127 0.379501 0.298520 0.024 Uiso 0.755(3) 1 calc R U P A 1
H3B H 0.494494 0.243099 0.281382 0.024 Uiso 0.755(3) 1 calc R U P A 1
C4 C 0.5622(6) 0.3314(11) 0.1732(8) 0.027(2) Uani 0.755(3) 1 d D . P A 1
H4A H 0.578479 0.412555 0.165520 0.033 Uiso 0.755(3) 1 calc R U P A 1
H4B H 0.522901 0.314973 0.118446 0.033 Uiso 0.755(3) 1 calc R U P A 1
C5 C 0.6323(8) 0.2533(19) 0.1570(11) 0.029(3) Uani 0.755(3) 1 d D . P A 1
H5A H 0.615436 0.172213 0.161596 0.035 Uiso 0.755(3) 1 calc R U P A 1
H5B H 0.653662 0.266105 0.085644 0.035 Uiso 0.755(3) 1 calc R U P A 1
C6 C 0.6954(6) 0.2747(9) 0.2374(7) 0.0204(14) Uani 0.755(3) 1 d D . P A 1
H6A H 0.733119 0.210520 0.235166 0.024 Uiso 0.755(3) 1 calc R U P A 1
H6B H 0.723451 0.346102 0.218940 0.024 Uiso 0.755(3) 1 calc R U P A 1
C7 C 0.5244(4) 0.3159(7) 0.6491(6) 0.0163(13) Uani 0.755(3) 1 d D . P A 1
C8 C 0.6041(5) 0.2991(10) 0.6380(7) 0.0133(15) Uani 0.755(3) 1 d D . P A 1
C9 C 0.6599(5) 0.2858(9) 0.7265(7) 0.0195(14) Uani 0.755(3) 1 d D . P A 1
H9A H 0.690208 0.357421 0.735105 0.023 Uiso 0.755(3) 1 calc R U P A 1
H9B H 0.696477 0.222571 0.710848 0.023 Uiso 0.755(3) 1 calc R U P A 1
C10 C 0.6157(8) 0.259(2) 0.8286(13) 0.026(2) Uani 0.755(3) 1 d D . P A 1
H10A H 0.597371 0.178836 0.827245 0.031 Uiso 0.755(3) 1 calc R U P A 1
H10B H 0.651079 0.268406 0.889345 0.031 Uiso 0.755(3) 1 calc R U P A 1
C11 C 0.5460(6) 0.3400(13) 0.8417(9) 0.029(2) Uani 0.755(3) 1 d D . P A 1
H11A H 0.521313 0.326108 0.910856 0.035 Uiso 0.755(3) 1 calc R U P A 1
H11B H 0.564030 0.420729 0.839978 0.035 Uiso 0.755(3) 1 calc R U P A 1
C12 C 0.4867(5) 0.3208(9) 0.7546(6) 0.0222(15) Uani 0.755(3) 1 d D . P A 1
H12A H 0.458609 0.248031 0.767716 0.027 Uiso 0.755(3) 1 calc R U P A 1
H12B H 0.448254 0.384080 0.755567 0.027 Uiso 0.755(3) 1 calc R U P A 1
P1* P 0.7153(3) 0.2670(6) 0.5227(7) 0.0106(4) Uani 0.245(3) 1 d D . P A 2
P2* P 0.4805(4) 0.3269(7) 0.4523(6) 0.0180(4) Uani 0.245(3) 1 d D . P A 2
N1* N 0.5654(7) 0.304(2) 0.5140(11) 0.0122(11) Uani 0.245(3) 1 d D . P A 2
N2* N 0.6292(7) 0.2944(18) 0.4500(11) 0.0113(9) Uani 0.245(3) 1 d D . P A 2
C1* C 0.6610(10) 0.283(2) 0.6437(11) 0.0122(11) Uani 0.245(3) 1 d D . P A 2
C2* C 0.5867(13) 0.301(4) 0.6213(14) 0.0137(15) Uani 0.245(3) 1 d D . P A 2
C3* C 0.5249(13) 0.314(3) 0.7028(18) 0.0204(14) Uani 0.245(3) 1 d D . P A 2
H3C H 0.491747 0.244697 0.702430 0.024 Uiso 0.245(3) 1 calc R U P A 2
H3D H 0.491785 0.380787 0.684719 0.024 Uiso 0.245(3) 1 calc R U P A 2
C4* C 0.558(2) 0.331(4) 0.813(2) 0.027(2) Uani 0.245(3) 1 d D . P A 2
H4C H 0.517993 0.312629 0.865497 0.033 Uiso 0.245(3) 1 calc R U P A 2
H4D H 0.573056 0.412690 0.821821 0.033 Uiso 0.245(3) 1 calc R U P A 2
C5* C 0.629(2) 0.255(7) 0.831(5) 0.029(3) Uani 0.245(3) 1 d D . P A 2
H5C H 0.649158 0.268429 0.902560 0.035 Uiso 0.245(3) 1 calc R U P A 2
H5D H 0.613406 0.173559 0.825433 0.035 Uiso 0.245(3) 1 calc R U P A 2
C6* C 0.6932(18) 0.278(3) 0.7521(15) 0.0204(14) Uani 0.245(3) 1 d D . P A 2
H6C H 0.718567 0.352480 0.768935 0.024 Uiso 0.245(3) 1 calc R U P A 2
H6D H 0.732799 0.217075 0.756549 0.024 Uiso 0.245(3) 1 calc R U P A 2
C7* C 0.5304(11) 0.321(2) 0.3333(12) 0.0163(13) Uani 0.245(3) 1 d D . P A 2
C8* C 0.6094(13) 0.300(3) 0.3475(13) 0.0133(15) Uani 0.245(3) 1 d D . P A 2
C9* C 0.6670(15) 0.295(3) 0.2605(19) 0.0195(14) Uani 0.245(3) 1 d D . P A 2
H9C H 0.709814 0.241762 0.278165 0.023 Uiso 0.245(3) 1 calc R U P A 2
H9D H 0.689138 0.372124 0.246546 0.023 Uiso 0.245(3) 1 calc R U P A 2
C10* C 0.621(3) 0.252(5) 0.165(3) 0.026(2) Uani 0.245(3) 1 d D . P A 2
H10C H 0.656340 0.246107 0.103158 0.031 Uiso 0.245(3) 1 calc R U P A 2
H10D H 0.600539 0.173974 0.179482 0.031 Uiso 0.245(3) 1 calc R U P A 2
C11* C 0.5544(19) 0.334(4) 0.140(2) 0.029(2) Uani 0.245(3) 1 d D . P A 2
H11C H 0.573994 0.413634 0.135820 0.035 Uiso 0.245(3) 1 calc R U P A 2
H11D H 0.530870 0.313708 0.071416 0.035 Uiso 0.245(3) 1 calc R U P A 2
C12* C 0.4937(14) 0.324(3) 0.2269(15) 0.0222(15) Uani 0.245(3) 1 d D . P A 2
H12C H 0.457980 0.390928 0.222642 0.027 Uiso 0.245(3) 1 calc R U P A 2
H12D H 0.462727 0.253734 0.216285 0.027 Uiso 0.245(3) 1 calc R U P A 2
B1 B 0.7374(3) 0.0937(4) 0.4933(8) 0.0152(10) Uani 1 1 d . U . . .
Cl1 Cl 0.79714(10) 0.06093(15) 0.37354(17) 0.0254(4) Uani 1 1 d . . . . .
Cl2 Cl 0.79608(10) 0.07289(14) 0.61088(17) 0.0240(4) Uani 1 1 d . . . . .
C13 C 0.6542(3) 0.0351(4) 0.4930(7) 0.0159(9) Uani 1 1 d . . . . .
C14 C 0.6143(4) 0.0144(5) 0.4002(6) 0.0189(13) Uani 1 1 d . . . . .
H14A H 0.639475 0.027625 0.334849 0.023 Uiso 1 1 calc R U . . .
C15 C 0.5370(4) -0.0260(6) 0.4008(6) 0.0205(14) Uani 1 1 d . . . . .
H15A H 0.510091 -0.038224 0.336496 0.025 Uiso 1 1 calc R U . . .
C16 C 0.5010(3) -0.0473(4) 0.4953(7) 0.0186(10) Uani 1 1 d . . . . .
H16A H 0.448949 -0.074301 0.496394 0.022 Uiso 1 1 calc R U . . .
C17 C 0.5407(4) -0.0295(6) 0.5897(6) 0.0195(13) Uani 1 1 d . . . . .
H17A H 0.516074 -0.045882 0.654838 0.023 Uiso 1 1 calc R U . . .
C18 C 0.6157(4) 0.0119(6) 0.5881(6) 0.0173(12) Uani 1 1 d . . . . .
H18A H 0.641908 0.025035 0.652670 0.021 Uiso 1 1 calc R U . . .
B2 B 0.7890(3) 0.4003(4) 0.4926(7) 0.0151(10) Uani 1 1 d D . . . .
Cl3 Cl 0.84490(9) 0.37855(14) 0.61596(15) 0.0200(3) Uani 1 1 d . . . . .
Cl4 Cl 0.85243(9) 0.37732(14) 0.37512(15) 0.0199(3) Uani 1 1 d . . . . .
C19 C 0.7398(6) 0.5174(5) 0.4928(8) 0.0157(15) Uani 0.755(3) 1 d DG . P A 1
C20 C 0.7063(7) 0.5571(8) 0.5854(7) 0.021(2) Uani 0.755(3) 1 d G . P A 1
H20A H 0.713878 0.516249 0.649241 0.025 Uiso 0.755(3) 1 calc R U P A 1
C21 C 0.6617(7) 0.6566(9) 0.5845(7) 0.038(3) Uani 0.755(3) 1 d G . P A 1
H21A H 0.638789 0.683715 0.647713 0.045 Uiso 0.755(3) 1 calc R U P A 1
C22 C 0.6506(6) 0.7163(6) 0.4910(8) 0.034(2) Uani 0.755(3) 1 d G . P A 1
H22A H 0.620140 0.784295 0.490412 0.041 Uiso 0.755(3) 1 calc R U P A 1
C23 C 0.6842(5) 0.6766(5) 0.3985(6) 0.032(2) Uani 0.755(3) 1 d G U P A 1
H23A H 0.676580 0.717409 0.334637 0.039 Uiso 0.755(3) 1 calc R U P A 1
C24 C 0.7288(4) 0.5771(6) 0.3994(6) 0.0225(19) Uani 0.755(3) 1 d G . P A 1
H24A H 0.751670 0.549943 0.336163 0.027 Uiso 0.755(3) 1 calc R U P A 1
C19* C 0.7383(19) 0.5141(19) 0.477(3) 0.0157(15) Uani 0.245(3) 1 d DG . P A 2
C20* C 0.715(3) 0.571(3) 0.568(2) 0.021(2) Uani 0.245(3) 1 d G . P A 2
H20B H 0.731618 0.543861 0.634404 0.025 Uiso 0.245(3) 1 calc R U P A 2
C21* C 0.669(3) 0.668(3) 0.561(2) 0.038(3) Uani 0.245(3) 1 d G . P A 2
H21B H 0.653190 0.707442 0.622584 0.045 Uiso 0.245(3) 1 calc R U P A 2
C22* C 0.6452(19) 0.708(2) 0.463(3) 0.034(2) Uani 0.245(3) 1 d G . P A 2
H22B H 0.613328 0.774865 0.457855 0.041 Uiso 0.245(3) 1 calc R U P A 2
C23* C 0.6681(17) 0.6513(19) 0.372(2) 0.032(2) Uani 0.245(3) 1 d G U P A 2
H23B H 0.651897 0.678709 0.304945 0.039 Uiso 0.245(3) 1 calc R U P A 2
C24* C 0.7147(15) 0.554(2) 0.379(3) 0.0225(19) Uani 0.245(3) 1 d G . P A 2
H24B H 0.730324 0.515126 0.316764 0.027 Uiso 0.245(3) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N2 1.771(5) . ?
P1 C1 1.814(6) . ?
P1 B2 2.031(6) . ?
P1 B1 2.069(5) . ?
P2 N1 1.681(5) . ?
P2 C7 1.742(8) . ?
N1 N2 1.371(7) . ?
N1 C2 1.411(9) . ?
N2 C8 1.350(11) . ?
C1 C2 1.327(10) . ?
C1 C6 1.489(10) . ?
C2 C3 1.495(12) . ?
C3 C4 1.523(12) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.526(17) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.513(16) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.394(11) . ?
C7 C12 1.491(10) . ?
C8 C9 1.488(11) . ?
C9 C10 1.536(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.532(18) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.524(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
P1* N2* 1.777(8) . ?
P1* C1* 1.810(9) . ?
P1* B2 2.042(8) . ?
P1* B1 2.087(8) . ?
P2* N1* 1.682(7) . ?
P2* C7* 1.741(10) . ?
N1* N2* 1.372(9) . ?
N1* C2* 1.412(11) . ?
N2* C8* 1.348(12) . ?
C1* C2* 1.328(11) . ?
C1* C6* 1.487(11) . ?
C2* C3* 1.493(13) . ?
C3* C4* 1.522(14) . ?
C3* H3C 0.9900 . ?
C3* H3D 0.9900 . ?
C4* C5* 1.526(18) . ?
C4* H4C 0.9900 . ?
C4* H4D 0.9900 . ?
C5* C6* 1.513(18) . ?
C5* H5C 0.9900 . ?
C5* H5D 0.9900 . ?
C6* H6C 0.9900 . ?
C6* H6D 0.9900 . ?
C7* C8* 1.396(12) . ?
C7* C12* 1.494(12) . ?
C8* C9* 1.487(12) . ?
C9* C10* 1.536(17) . ?
C9* H9C 0.9900 . ?
C9* H9D 0.9900 . ?
C10* C11* 1.532(19) . ?
C10* H10C 0.9900 . ?
C10* H10D 0.9900 . ?
C11* C12* 1.525(14) . ?
C11* H11C 0.9900 . ?
C11* H11D 0.9900 . ?
C12* H12C 0.9900 . ?
C12* H12D 0.9900 . ?
B1 C13 1.588(7) . ?
B1 Cl2 1.821(8) . ?
B1 Cl1 1.877(9) . ?
C13 C14 1.386(11) . ?
C13 C18 1.406(10) . ?
C14 C15 1.412(10) . ?
C14 H14A 0.9500 . ?
C15 C16 1.375(11) . ?
C15 H15A 0.9500 . ?
C16 C17 1.397(11) . ?
C16 H16A 0.9500 . ?
C17 C18 1.379(9) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
B2 C19* 1.599(12) . ?
B2 C19 1.604(7) . ?
B2 Cl3 1.859(8) . ?
B2 Cl4 1.870(8) . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C20 H20A 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21A 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22A 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C19* C20* 1.3900 . ?
C19* C24* 1.3900 . ?
C20* C21* 1.3900 . ?
C20* H20B 0.9500 . ?
C21* C22* 1.3900 . ?
C21* H21B 0.9500 . ?
C22* C23* 1.3900 . ?
C22* H22B 0.9500 . ?
C23* C24* 1.3900 . ?
C23* H23B 0.9500 . ?
C24* H24B 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
N2 P1 C1 88.8(3) . . ?
N2 P1 B2 108.3(3) . . ?
C1 P1 B2 109.9(4) . . ?
N2 P1 B1 105.6(3) . . ?
C1 P1 B1 109.6(4) . . ?
B2 P1 B1 127.6(2) . . ?
N1 P2 C7 89.1(3) . . ?
N2 N1 C2 112.9(6) . . ?
N2 N1 P2 115.3(4) . . ?
C2 N1 P2 131.8(6) . . ?
C8 N2 N1 111.1(5) . . ?
C8 N2 P1 136.8(5) . . ?
N1 N2 P1 111.9(4) . . ?
C2 C1 C6 121.2(7) . . ?
C2 C1 P1 111.1(6) . . ?
C6 C1 P1 127.6(6) . . ?
C1 C2 N1 115.2(8) . . ?
C1 C2 C3 127.1(8) . . ?
N1 C2 C3 117.7(7) . . ?
C2 C3 C4 110.0(7) . . ?
C2 C3 H3A 109.7 . . ?
C4 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
C4 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C3 C4 C5 111.3(10) . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
C5 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C6 C5 C4 112.3(11) . . ?
C6 C5 H5A 109.1 . . ?
C4 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
C1 C6 C5 112.2(9) . . ?
C1 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
C1 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C8 C7 C12 121.7(8) . . ?
C8 C7 P2 110.9(6) . . ?
C12 C7 P2 127.4(6) . . ?
N2 C8 C7 113.6(7) . . ?
N2 C8 C9 121.4(8) . . ?
C7 C8 C9 125.0(9) . . ?
C8 C9 C10 109.9(9) . . ?
C8 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C11 C10 C9 111.0(11) . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C10 110.9(11) . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.0 . . ?
C7 C12 C11 111.5(7) . . ?
C7 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C7 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
N2* P1* C1* 89.6(8) . . ?
N2* P1* B2 106.6(8) . . ?
C1* P1* B2 113.8(9) . . ?
N2* P1* B1 103.4(7) . . ?
C1* P1* B1 110.2(9) . . ?
B2 P1* B1 126.0(4) . . ?
N1* P2* C7* 88.3(9) . . ?
N2* N1* C2* 111.4(12) . . ?
N2* N1* P2* 115.6(9) . . ?
C2* N1* P2* 132.8(13) . . ?
C8* N2* N1* 111.6(13) . . ?
C8* N2* P1* 136.3(14) . . ?
N1* N2* P1* 111.9(8) . . ?
C2* C1* C6* 124.4(17) . . ?
C2* C1* P1* 109.4(14) . . ?
C6* C1* P1* 126.3(16) . . ?
C1* C2* N1* 117.4(18) . . ?
C1* C2* C3* 123.6(17) . . ?
N1* C2* C3* 118.9(18) . . ?
C2* C3* C4* 112(2) . . ?
C2* C3* H3C 109.1 . . ?
C4* C3* H3C 109.1 . . ?
C2* C3* H3D 109.1 . . ?
C4* C3* H3D 109.1 . . ?
H3C C3* H3D 107.9 . . ?
C3* C4* C5* 111(4) . . ?
C3* C4* H4C 109.4 . . ?
C5* C4* H4C 109.4 . . ?
C3* C4* H4D 109.4 . . ?
C5* C4* H4D 109.4 . . ?
H4C C4* H4D 108.0 . . ?
C6* C5* C4* 112(4) . . ?
C6* C5* H5C 109.1 . . ?
C4* C5* H5C 109.1 . . ?
C6* C5* H5D 109.1 . . ?
C4* C5* H5D 109.1 . . ?
H5C C5* H5D 107.9 . . ?
C1* C6* C5* 110(3) . . ?
C1* C6* H6C 109.6 . . ?
C5* C6* H6C 109.6 . . ?
C1* C6* H6D 109.6 . . ?
C5* C6* H6D 109.6 . . ?
H6C C6* H6D 108.1 . . ?
C8* C7* C12* 122.3(15) . . ?
C8* C7* P2* 112.0(14) . . ?
C12* C7* P2* 125.3(14) . . ?
N2* C8* C7* 112.3(17) . . ?
N2* C8* C9* 123(2) . . ?
C7* C8* C9* 124.2(18) . . ?
C8* C9* C10* 105(3) . . ?
C8* C9* H9C 110.7 . . ?
C10* C9* H9C 110.7 . . ?
C8* C9* H9D 110.7 . . ?
C10* C9* H9D 110.7 . . ?
H9C C9* H9D 108.8 . . ?
C11* C10* C9* 110(4) . . ?
C11* C10* H10C 109.7 . . ?
C9* C10* H10C 109.7 . . ?
C11* C10* H10D 109.7 . . ?
C9* C10* H10D 109.7 . . ?
H10C C10* H10D 108.2 . . ?
C12* C11* C10* 109(3) . . ?
C12* C11* H11C 109.9 . . ?
C10* C11* H11C 109.9 . . ?
C12* C11* H11D 109.9 . . ?
C10* C11* H11D 109.9 . . ?
H11C C11* H11D 108.3 . . ?
C7* C12* C11* 112(2) . . ?
C7* C12* H12C 109.3 . . ?
C11* C12* H12C 109.3 . . ?
C7* C12* H12D 109.3 . . ?
C11* C12* H12D 109.3 . . ?
H12C C12* H12D 108.0 . . ?
C13 B1 Cl2 116.5(6) . . ?
C13 B1 Cl1 113.9(5) . . ?
Cl2 B1 Cl1 109.6(3) . . ?
C13 B1 P1 104.6(3) . . ?
Cl2 B1 P1 110.7(3) . . ?
Cl1 B1 P1 100.2(4) . . ?
C13 B1 P1* 104.5(4) . . ?
Cl2 B1 P1* 94.7(4) . . ?
Cl1 B1 P1* 116.3(4) . . ?
C14 C13 C18 117.7(4) . . ?
C14 C13 B1 121.6(7) . . ?
C18 C13 B1 120.4(7) . . ?
C13 C14 C15 121.4(6) . . ?
C13 C14 H14A 119.3 . . ?
C15 C14 H14A 119.3 . . ?
C16 C15 C14 119.3(6) . . ?
C16 C15 H15A 120.3 . . ?
C14 C15 H15A 120.3 . . ?
C15 C16 C17 120.2(5) . . ?
C15 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
C18 C17 C16 119.8(6) . . ?
C18 C17 H17A 120.1 . . ?
C16 C17 H17A 120.1 . . ?
C17 C18 C13 121.5(6) . . ?
C17 C18 H18A 119.3 . . ?
C13 C18 H18A 119.3 . . ?
C19* B2 Cl3 120.2(14) . . ?
C19 B2 Cl3 112.8(6) . . ?
C19* B2 Cl4 109.7(16) . . ?
C19 B2 Cl4 115.6(6) . . ?
Cl3 B2 Cl4 110.6(3) . . ?
C19 B2 P1 108.8(5) . . ?
Cl3 B2 P1 110.0(4) . . ?
Cl4 B2 P1 97.9(3) . . ?
C19* B2 P1* 108.3(14) . . ?
Cl3 B2 P1* 93.4(4) . . ?
Cl4 B2 P1* 113.9(4) . . ?
C20 C19 C24 120.0 . . ?
C20 C19 B2 120.3(7) . . ?
C24 C19 B2 119.7(7) . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C19 C24 H24A 120.0 . . ?
C20* C19* C24* 120.0 . . ?
C20* C19* B2 117(2) . . ?
C24* C19* B2 123(2) . . ?
C19* C20* C21* 120.0 . . ?
C19* C20* H20B 120.0 . . ?
C21* C20* H20B 120.0 . . ?
C22* C21* C20* 120.0 . . ?
C22* C21* H21B 120.0 . . ?
C20* C21* H21B 120.0 . . ?
C21* C22* C23* 120.0 . . ?
C21* C22* H22B 120.0 . . ?
C23* C22* H22B 120.0 . . ?
C24* C23* C22* 120.0 . . ?
C24* C23* H23B 120.0 . . ?
C22* C23* H23B 120.0 . . ?
C23* C24* C19* 120.0 . . ?
C23* C24* H24B 120.0 . . ?
C19* C24* H24B 120.0 . . ?

_refine_diff_density_max         0.566
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.106



####################################################################### 
# 
# 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_pnnpbhm
_database_code_depnum_ccdc_archive 'CCDC 2012723'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;IOMC RAS
Russia
;
_audit_update_record             
;
2020-06-29 deposited with the CCDC.	2021-04-08 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         ?
_chemical_formula_sum            'C24 H42 B4 N4 P4'
_chemical_formula_weight         553.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.6969(5)
_cell_length_b                   12.2887(4)
_cell_length_c                   18.2101(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.0090(10)
_cell_angle_gamma                90
_cell_volume                     2880.06(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      30.51

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.284
_shelx_estimated_absorpt_T_min   0.910
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8301
_exptl_absorpt_correction_T_max  0.9582
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28496
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.291
_diffrn_reflns_theta_max         28.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7616
_reflns_number_gt                5770
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0569P)²+2.2020P] 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         7616
_refine_ls_number_parameters     384
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1280
_refine_ls_wR_factor_gt          0.1193
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.034
_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 0.59576(5) 0.44671(4) 0.44150(3) 0.02263(14) Uani 1 1 d . . . . .
P2 P 0.79901(4) 0.69644(4) 0.35238(3) 0.01674(12) Uani 1 1 d . . . . .
P3 P 0.90959(5) 0.88135(5) 0.14035(4) 0.02654(14) Uani 1 1 d . . . . .
P4 P 0.69285(4) 0.65768(4) 0.23340(3) 0.01788(12) Uani 1 1 d . . . . .
N1 N 0.67943(13) 0.54176(13) 0.42930(10) 0.0178(3) Uani 1 1 d . . . . .
N2 N 0.76675(13) 0.49796(13) 0.42017(9) 0.0170(3) Uani 1 1 d . . . . .
N3 N 0.81580(14) 0.79813(13) 0.15021(10) 0.0192(4) Uani 1 1 d . . . . .
N4 N 0.73880(14) 0.85079(13) 0.16779(10) 0.0178(3) Uani 1 1 d . . . . .
B1 B 0.85787(19) 0.56618(18) 0.40911(14) 0.0207(5) Uani 1 1 d . . . . .
H1 H 0.899(2) 0.519(2) 0.3788(15) 0.035(7) Uiso 1 1 d . . . . .
H2 H 0.9091(19) 0.5955(19) 0.4666(13) 0.024(6) Uiso 1 1 d . . . . .
B2 B 0.8969(2) 0.81263(19) 0.35687(15) 0.0229(5) Uani 1 1 d . . . . .
H3 H 0.946(2) 0.786(2) 0.3245(15) 0.039(7) Uiso 1 1 d . . . . .
H4 H 0.855(2) 0.891(2) 0.3302(16) 0.045(8) Uiso 1 1 d . . . . .
H5 H 0.942(2) 0.821(2) 0.4196(16) 0.038(7) Uiso 1 1 d . . . . .
B3 B 0.64252(19) 0.79081(18) 0.17736(14) 0.0193(5) Uani 1 1 d . . . . .
H6 H 0.606(2) 0.839(2) 0.2057(15) 0.032(7) Uiso 1 1 d . . . . .
H7 H 0.5888(18) 0.7602(19) 0.1183(13) 0.027(6) Uiso 1 1 d . . . . .
B4 B 0.5855(2) 0.5504(2) 0.22898(16) 0.0287(6) Uani 1 1 d . . . . .
H8 H 0.547(2) 0.538(2) 0.1647(16) 0.039(7) Uiso 1 1 d . . . . .
H9 H 0.532(2) 0.593(2) 0.2517(15) 0.038(7) Uiso 1 1 d . . . . .
H10 H 0.618(3) 0.472(3) 0.2576(18) 0.060(9) Uiso 1 1 d . . . . .
C1 C 0.67835(17) 0.34559(16) 0.43661(12) 0.0198(4) Uani 1 1 d . . . . .
C2 C 0.76591(17) 0.38867(15) 0.42489(11) 0.0184(4) Uani 1 1 d . . . . .
C3 C 0.85326(17) 0.32129(16) 0.41682(13) 0.0233(4) Uani 1 1 d . . . . .
H3A H 0.920531 0.350748 0.451453 0.028 Uiso 1 1 calc R U . . .
H3B H 0.852374 0.325148 0.362292 0.028 Uiso 1 1 calc R U . . .
C4 C 0.84249(18) 0.20247(17) 0.43851(14) 0.0265(5) Uani 1 1 d . . . . .
H4A H 0.887383 0.155996 0.418998 0.032 Uiso 1 1 calc R U . . .
H4B H 0.866417 0.195382 0.496113 0.032 Uiso 1 1 calc R U . . .
C5 C 0.73044(19) 0.16318(16) 0.40399(14) 0.0268(5) Uani 1 1 d . . . . .
H5A H 0.704529 0.175079 0.346771 0.032 Uiso 1 1 calc R U . . .
H5B H 0.727392 0.084196 0.413700 0.032 Uiso 1 1 calc R U . . .
C6 C 0.66195(18) 0.22415(16) 0.44052(14) 0.0260(5) Uani 1 1 d . . . . .
H6A H 0.588104 0.206215 0.412265 0.031 Uiso 1 1 calc R U . . .
H6B H 0.679225 0.201528 0.495693 0.031 Uiso 1 1 calc R U . . .
C7 C 0.70423(16) 0.73261(15) 0.39711(11) 0.0175(4) Uani 1 1 d . . . . .
C8 C 0.65675(16) 0.65641(15) 0.42539(11) 0.0165(4) Uani 1 1 d . . . . .
C9 C 0.56764(18) 0.68208(16) 0.45351(12) 0.0217(4) Uani 1 1 d . . . . .
H9A H 0.590410 0.669688 0.510625 0.026 Uiso 1 1 calc R U . . .
H9B H 0.509728 0.631304 0.428315 0.026 Uiso 1 1 calc R U . . .
C10 C 0.52794(18) 0.79875(17) 0.43616(14) 0.0269(5) Uani 1 1 d . . . . .
H10A H 0.483356 0.804968 0.380583 0.032 Uiso 1 1 calc R U . . .
H10B H 0.485451 0.817518 0.468738 0.032 Uiso 1 1 calc R U . . .
C11 C 0.61779(18) 0.87677(16) 0.45312(12) 0.0235(5) Uani 1 1 d . . . . .
H11A H 0.663584 0.869339 0.508301 0.028 Uiso 1 1 calc R U . . .
H11B H 0.591583 0.952478 0.444771 0.028 Uiso 1 1 calc R U . . .
C12 C 0.67873(18) 0.85214(15) 0.39938(12) 0.0215(4) Uani 1 1 d . . . . .
H12A H 0.637888 0.876509 0.345833 0.026 Uiso 1 1 calc R U . . .
H12B H 0.744274 0.894304 0.416983 0.026 Uiso 1 1 calc R U . . .
C13 C 0.84601(18) 0.99107(16) 0.15896(12) 0.0241(5) Uani 1 1 d . . . . .
C14 C 0.75608(17) 0.95876(16) 0.17264(12) 0.0206(4) Uani 1 1 d . . . . .
C15 C 0.68542(19) 1.03544(16) 0.19430(14) 0.0266(5) Uani 1 1 d . . . . .
H15A H 0.691716 1.023474 0.249500 0.032 Uiso 1 1 calc R U . . .
H15B H 0.612527 1.020921 0.161211 0.032 Uiso 1 1 calc R U . . .
C16 C 0.7131(2) 1.15384(17) 0.18327(15) 0.0332(6) Uani 1 1 d . . . . .
H16A H 0.686234 1.172266 0.126953 0.040 Uiso 1 1 calc R U . . .
H16B H 0.679360 1.202794 0.210560 0.040 Uiso 1 1 calc R U . . .
C17 C 0.8295(2) 1.17181(17) 0.21496(15) 0.0339(6) Uani 1 1 d . . . . .
H17A H 0.857752 1.146788 0.269893 0.041 Uiso 1 1 calc R U . . .
H17B H 0.844750 1.250402 0.213798 0.041 Uiso 1 1 calc R U . . .
C18 C 0.8811(2) 1.10879(18) 0.16552(15) 0.0343(6) Uani 1 1 d . . . . .
H18A H 0.861651 1.141569 0.112790 0.041 Uiso 1 1 calc R U . . .
H18B H 0.957627 1.112607 0.190215 0.041 Uiso 1 1 calc R U . . .
C19 C 0.78031(17) 0.61229(16) 0.18421(11) 0.0200(4) Uani 1 1 d . . . . .
C20 C 0.82408(17) 0.68117(15) 0.14796(12) 0.0193(4) Uani 1 1 d . . . . .
C21 C 0.89259(18) 0.64701(16) 0.10226(13) 0.0244(5) Uani 1 1 d D . . . .
H21A H 0.965887 0.663674 0.133174 0.029 Uiso 0.709(7) 1 calc R U P A 1
H21B H 0.873507 0.689456 0.053150 0.029 Uiso 0.709(7) 1 calc R U P A 1
H21C H 0.954705 0.694495 0.117102 0.029 Uiso 0.291(7) 1 calc R U P A 2
H21D H 0.854182 0.658073 0.045862 0.029 Uiso 0.291(7) 1 calc R U P A 2
C22 C 0.8822(3) 0.5254(2) 0.0827(2) 0.0268(9) Uani 0.709(7) 1 d D U P A 1
H22A H 0.815364 0.511549 0.040280 0.032 Uiso 0.709(7) 1 calc R U P A 1
H22B H 0.939137 0.502397 0.064221 0.032 Uiso 0.709(7) 1 calc R U P A 1
C23 C 0.8868(3) 0.4602(3) 0.1542(2) 0.0302(10) Uani 0.709(7) 1 d D U P A 1
H23A H 0.953239 0.474942 0.196905 0.036 Uiso 0.709(7) 1 calc R U P A 1
H23B H 0.883961 0.381530 0.141933 0.036 Uiso 0.709(7) 1 calc R U P A 1
C22' C 0.9278(6) 0.5285(4) 0.1157(6) 0.033(2) Uani 0.291(7) 1 d D U P A 2
H22C H 0.954548 0.504292 0.074270 0.039 Uiso 0.291(7) 1 calc R U P A 2
H22D H 0.984024 0.520741 0.166855 0.039 Uiso 0.291(7) 1 calc R U P A 2
C23' C 0.8344(6) 0.4601(6) 0.1138(4) 0.026(2) Uani 0.291(7) 1 d D U P A 2
H23C H 0.853730 0.382121 0.117838 0.031 Uiso 0.291(7) 1 calc R U P A 2
H23D H 0.777527 0.471332 0.063392 0.031 Uiso 0.291(7) 1 calc R U P A 2
C24 C 0.79639(19) 0.49026(17) 0.18079(13) 0.0276(5) Uani 1 1 d D . . . .
H24A H 0.732045 0.457226 0.144466 0.033 Uiso 0.709(7) 1 calc R U P A 1
H24B H 0.808733 0.458908 0.233278 0.033 Uiso 0.709(7) 1 calc R U P A 1
H24C H 0.730055 0.452282 0.173754 0.033 Uiso 0.291(7) 1 calc R U P A 2
H24D H 0.847901 0.465668 0.230852 0.033 Uiso 0.291(7) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.703(2) . ?
P1 N1 1.7033(17) . ?
P2 C7 1.808(2) . ?
P2 B1 1.926(2) . ?
P2 B2 1.941(2) . ?
P2 P4 2.2090(7) . ?
P3 N3 1.6990(18) . ?
P3 C13 1.701(2) . ?
P4 C19 1.812(2) . ?
P4 B3 1.927(2) . ?
P4 B4 1.956(3) . ?
N1 N2 1.373(2) . ?
N1 C8 1.439(2) . ?
N2 C2 1.346(2) . ?
N2 B1 1.573(3) . ?
N3 N4 1.365(2) . ?
N3 C20 1.443(2) . ?
N4 C14 1.345(2) . ?
N4 B3 1.572(3) . ?
B1 H1 1.08(3) . ?
B1 H2 1.10(2) . ?
B2 H3 1.08(3) . ?
B2 H4 1.13(3) . ?
B2 H5 1.10(3) . ?
B3 H6 1.02(3) . ?
B3 H7 1.14(2) . ?
B4 H8 1.12(3) . ?
B4 H9 1.09(3) . ?
B4 H10 1.11(3) . ?
C1 C2 1.393(3) . ?
C1 C6 1.514(3) . ?
C2 C3 1.503(3) . ?
C3 C4 1.533(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.524(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.520(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.339(3) . ?
C7 C12 1.514(3) . ?
C8 C9 1.510(3) . ?
C9 C10 1.528(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.506(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.518(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.395(3) . ?
C13 C18 1.516(3) . ?
C14 C15 1.497(3) . ?
C15 C16 1.534(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.514(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.532(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.335(3) . ?
C19 C24 1.520(3) . ?
C20 C21 1.511(3) . ?
C21 C22' 1.527(5) . ?
C21 C22 1.532(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C22 C23 1.512(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.521(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C22' C23' 1.522(5) . ?
C22' H22C 0.9900 . ?
C22' H22D 0.9900 . ?
C23' C24 1.526(4) . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 N1 90.28(9) . . ?
C7 P2 B1 101.30(10) . . ?
C7 P2 B2 113.09(10) . . ?
B1 P2 B2 115.63(11) . . ?
C7 P2 P4 99.31(7) . . ?
B1 P2 P4 111.17(8) . . ?
B2 P2 P4 114.41(8) . . ?
N3 P3 C13 89.94(10) . . ?
C19 P4 B3 100.19(10) . . ?
C19 P4 B4 112.78(11) . . ?
B3 P4 B4 115.01(12) . . ?
C19 P4 P2 103.09(7) . . ?
B3 P4 P2 109.42(8) . . ?
B4 P4 P2 114.77(8) . . ?
N2 N1 C8 124.07(16) . . ?
N2 N1 P1 113.57(12) . . ?
C8 N1 P1 122.30(14) . . ?
C2 N2 N1 110.90(17) . . ?
C2 N2 B1 124.37(18) . . ?
N1 N2 B1 124.69(16) . . ?
N4 N3 C20 123.58(17) . . ?
N4 N3 P3 114.34(13) . . ?
C20 N3 P3 121.79(15) . . ?
C14 N4 N3 110.49(17) . . ?
C14 N4 B3 126.21(18) . . ?
N3 N4 B3 123.26(16) . . ?
N2 B1 P2 107.87(15) . . ?
N2 B1 H1 110.6(14) . . ?
P2 B1 H1 111.5(14) . . ?
N2 B1 H2 109.1(13) . . ?
P2 B1 H2 104.6(12) . . ?
H1 B1 H2 112.9(18) . . ?
P2 B2 H3 107.5(14) . . ?
P2 B2 H4 111.5(15) . . ?
H3 B2 H4 109(2) . . ?
P2 B2 H5 104.2(14) . . ?
H3 B2 H5 111(2) . . ?
H4 B2 H5 113.0(19) . . ?
N4 B3 P4 107.17(14) . . ?
N4 B3 H6 110.9(15) . . ?
P4 B3 H6 111.9(14) . . ?
N4 B3 H7 110.2(12) . . ?
P4 B3 H7 102.6(12) . . ?
H6 B3 H7 113.6(19) . . ?
P4 B4 H8 102.4(14) . . ?
P4 B4 H9 105.0(14) . . ?
H8 B4 H9 108.6(19) . . ?
P4 B4 H10 112.8(17) . . ?
H8 B4 H10 110(2) . . ?
H9 B4 H10 117(2) . . ?
C2 C1 C6 122.08(19) . . ?
C2 C1 P1 110.67(14) . . ?
C6 C1 P1 127.20(17) . . ?
N2 C2 C1 114.56(19) . . ?
N2 C2 C3 121.26(19) . . ?
C1 C2 C3 124.17(17) . . ?
C2 C3 C4 110.46(18) . . ?
C2 C3 H3A 109.6 . . ?
C4 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C5 C4 C3 111.57(18) . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C6 C5 C4 110.39(19) . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C1 C6 C5 109.96(18) . . ?
C1 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C1 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C8 C7 C12 121.40(19) . . ?
C8 C7 P2 121.28(15) . . ?
C12 C7 P2 117.30(15) . . ?
C7 C8 N1 125.34(19) . . ?
C7 C8 C9 122.65(18) . . ?
N1 C8 C9 111.94(16) . . ?
C8 C9 C10 113.45(17) . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C11 C10 C9 110.30(18) . . ?
C11 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C12 109.37(17) . . ?
C10 C11 H11A 109.8 . . ?
C12 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
C12 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
C7 C12 C11 113.20(17) . . ?
C7 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
C7 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C18 122.2(2) . . ?
C14 C13 P3 110.70(15) . . ?
C18 C13 P3 126.99(19) . . ?
N4 C14 C13 114.53(19) . . ?
N4 C14 C15 121.5(2) . . ?
C13 C14 C15 123.89(18) . . ?
C14 C15 C16 110.6(2) . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C17 C16 C15 111.33(19) . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 C18 109.9(2) . . ?
C16 C17 H17A 109.7 . . ?
C18 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
C18 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C13 C18 C17 109.3(2) . . ?
C13 C18 H18A 109.8 . . ?
C17 C18 H18A 109.8 . . ?
C13 C18 H18B 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
C20 C19 C24 120.62(19) . . ?
C20 C19 P4 122.27(15) . . ?
C24 C19 P4 116.97(16) . . ?
C19 C20 N3 124.35(19) . . ?
C19 C20 C21 124.38(18) . . ?
N3 C20 C21 111.22(17) . . ?
C20 C21 C22' 113.5(4) . . ?
C20 C21 C22 111.9(2) . . ?
C20 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C20 C21 H21C 108.9 . . ?
C22' C21 H21C 108.9 . . ?
C20 C21 H21D 108.9 . . ?
C22' C21 H21D 108.9 . . ?
H21C C21 H21D 107.7 . . ?
C23 C22 C21 110.1(3) . . ?
C23 C22 H22A 109.6 . . ?
C21 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.2 . . ?
C22 C23 C24 110.3(3) . . ?
C22 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C23' C22' C21 107.8(5) . . ?
C23' C22' H22C 110.1 . . ?
C21 C22' H22C 110.1 . . ?
C23' C22' H22D 110.1 . . ?
C21 C22' H22D 110.1 . . ?
H22C C22' H22D 108.5 . . ?
C22' C23' C24 111.2(6) . . ?
C22' C23' H23C 109.4 . . ?
C24 C23' H23C 109.4 . . ?
C22' C23' H23D 109.4 . . ?
C24 C23' H23D 109.4 . . ?
H23C C23' H23D 108.0 . . ?
C19 C24 C23 113.4(2) . . ?
C19 C24 C23' 111.5(3) . . ?
C19 C24 H24A 108.9 . . ?
C23 C24 H24A 108.9 . . ?
C19 C24 H24B 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C19 C24 H24C 109.3 . . ?
C23' C24 H24C 109.3 . . ?
C19 C24 H24D 109.3 . . ?
C23' C24 H24D 109.3 . . ?
H24C C24 H24D 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 P1 N1 N2 1.21(14) . . . . ?
C1 P1 N1 C8 178.43(16) . . . . ?
C8 N1 N2 C2 -178.53(17) . . . . ?
P1 N1 N2 C2 -1.4(2) . . . . ?
C8 N1 N2 B1 3.8(3) . . . . ?
P1 N1 N2 B1 -179.04(15) . . . . ?
C13 P3 N3 N4 -0.58(15) . . . . ?
C13 P3 N3 C20 -174.52(17) . . . . ?
C20 N3 N4 C14 174.25(18) . . . . ?
P3 N3 N4 C14 0.4(2) . . . . ?
C20 N3 N4 B3 -7.9(3) . . . . ?
P3 N3 N4 B3 178.29(14) . . . . ?
C2 N2 B1 P2 149.82(16) . . . . ?
N1 N2 B1 P2 -32.8(2) . . . . ?
C14 N4 B3 P4 -141.73(17) . . . . ?
N3 N4 B3 P4 40.7(2) . . . . ?
N1 P1 C1 C2 -0.72(16) . . . . ?
N1 P1 C1 C6 -178.3(2) . . . . ?
N1 N2 C2 C1 0.8(2) . . . . ?
B1 N2 C2 C1 178.49(18) . . . . ?
N1 N2 C2 C3 -179.96(17) . . . . ?
B1 N2 C2 C3 -2.3(3) . . . . ?
C6 C1 C2 N2 177.78(19) . . . . ?
P1 C1 C2 N2 0.1(2) . . . . ?
C6 C1 C2 C3 -1.4(3) . . . . ?
P1 C1 C2 C3 -179.12(16) . . . . ?
N2 C2 C3 C4 170.18(19) . . . . ?
C1 C2 C3 C4 -10.7(3) . . . . ?
C2 C3 C4 C5 43.1(3) . . . . ?
C3 C4 C5 C6 -65.8(2) . . . . ?
C2 C1 C6 C5 -18.8(3) . . . . ?
P1 C1 C6 C5 158.48(17) . . . . ?
C4 C5 C6 C1 50.8(2) . . . . ?
B1 P2 C7 C8 -30.82(19) . . . . ?
B2 P2 C7 C8 -155.20(17) . . . . ?
P4 P2 C7 C8 83.13(17) . . . . ?
B1 P2 C7 C12 150.74(16) . . . . ?
B2 P2 C7 C12 26.36(19) . . . . ?
P4 P2 C7 C12 -95.32(15) . . . . ?
C12 C7 C8 N1 -176.75(18) . . . . ?
P2 C7 C8 N1 4.9(3) . . . . ?
C12 C7 C8 C9 6.5(3) . . . . ?
P2 C7 C8 C9 -171.87(15) . . . . ?
N2 N1 C8 C7 14.5(3) . . . . ?
P1 N1 C8 C7 -162.43(16) . . . . ?
N2 N1 C8 C9 -168.46(17) . . . . ?
P1 N1 C8 C9 14.6(2) . . . . ?
C7 C8 C9 C10 8.0(3) . . . . ?
N1 C8 C9 C10 -169.18(17) . . . . ?
C8 C9 C10 C11 -42.5(2) . . . . ?
C9 C10 C11 C12 62.8(2) . . . . ?
C8 C7 C12 C11 14.4(3) . . . . ?
P2 C7 C12 C11 -167.19(15) . . . . ?
C10 C11 C12 C7 -48.6(2) . . . . ?
N3 P3 C13 C14 0.56(16) . . . . ?
N3 P3 C13 C18 177.0(2) . . . . ?
N3 N4 C14 C13 0.0(2) . . . . ?
B3 N4 C14 C13 -177.76(18) . . . . ?
N3 N4 C14 C15 -177.61(17) . . . . ?
B3 N4 C14 C15 4.6(3) . . . . ?
C18 C13 C14 N4 -177.12(19) . . . . ?
P3 C13 C14 N4 -0.5(2) . . . . ?
C18 C13 C14 C15 0.5(3) . . . . ?
P3 C13 C14 C15 177.12(16) . . . . ?
N4 C14 C15 C16 -171.32(19) . . . . ?
C13 C14 C15 C16 11.3(3) . . . . ?
C14 C15 C16 C17 -44.1(3) . . . . ?
C15 C16 C17 C18 67.1(3) . . . . ?
C14 C13 C18 C17 19.9(3) . . . . ?
P3 C13 C18 C17 -156.21(18) . . . . ?
C16 C17 C18 C13 -52.1(3) . . . . ?
B3 P4 C19 C20 24.9(2) . . . . ?
B4 P4 C19 C20 147.66(18) . . . . ?
P2 P4 C19 C20 -87.99(18) . . . . ?
B3 P4 C19 C24 -150.89(17) . . . . ?
B4 P4 C19 C24 -28.1(2) . . . . ?
P2 P4 C19 C24 96.23(16) . . . . ?
C24 C19 C20 N3 -177.89(19) . . . . ?
P4 C19 C20 N3 6.5(3) . . . . ?
C24 C19 C20 C21 -0.7(3) . . . . ?
P4 C19 C20 C21 -176.37(16) . . . . ?
N4 N3 C20 C19 -21.3(3) . . . . ?
P3 N3 C20 C19 152.12(18) . . . . ?
N4 N3 C20 C21 161.27(17) . . . . ?
P3 N3 C20 C21 -25.4(2) . . . . ?
C19 C20 C21 C22' -12.9(5) . . . . ?
N3 C20 C21 C22' 164.6(4) . . . . ?
C19 C20 C21 C22 16.0(3) . . . . ?
N3 C20 C21 C22 -166.6(2) . . . . ?
C20 C21 C22 C23 -46.0(4) . . . . ?
C21 C22 C23 C24 62.3(4) . . . . ?
C20 C21 C22' C23' 43.6(8) . . . . ?
C21 C22' C23' C24 -63.9(9) . . . . ?
C20 C19 C24 C23 16.3(3) . . . . ?
P4 C19 C24 C23 -167.9(2) . . . . ?
C20 C19 C24 C23' -18.1(4) . . . . ?
P4 C19 C24 C23' 157.8(4) . . . . ?
C22 C23 C24 C19 -46.8(4) . . . . ?
C22' C23' C24 C19 50.9(7) . . . . ?

_refine_diff_density_max         0.711
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.074



####################################################################### 
# 
# 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_pnnpbphfm_a
_database_code_depnum_ccdc_archive 'CCDC 2012722'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;IOMC RAS
Russia
;
_audit_update_record             
;
2020-06-29 deposited with the CCDC.	2021-04-08 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         ?
_chemical_formula_sum            'C30.50 H19 B Cl F15 N2 O P2'
_chemical_formula_weight         822.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   9.3112(4)
_cell_length_b                   11.7738(5)
_cell_length_c                   16.1431(6)
_cell_angle_alpha                97.5990(10)
_cell_angle_beta                 100.6420(10)
_cell_angle_gamma                110.4190(10)
_cell_volume                     1592.42(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9867
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      30.56

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_F_000             822
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.054
_exptl_absorpt_coefficient_mu    0.341
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7074
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20336
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.058
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7606
_reflns_number_gt                6092
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0242P)²+1.7200P] 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         7606
_refine_ls_number_parameters     522
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1012
_refine_ls_wR_factor_gt          0.0960
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.058
_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 B 1.4428(3) 0.5738(2) -0.25841(14) 0.0140(4) Uani 1 1 d . . . . .
O1 O 1.41741(16) 0.69507(12) -0.25044(9) 0.0158(3) Uani 1 1 d . . . . .
P1 P 1.39089(6) 0.77190(5) -0.31760(3) 0.01346(11) Uani 1 1 d . . . . .
H1 H 1.499(3) 0.788(2) -0.3590(14) 0.017(6) Uiso 1 1 d . . . . .
H2 H 1.261(3) 0.713(2) -0.3692(15) 0.023(6) Uiso 1 1 d . . . . .
P2 P 1.19883(6) 1.04689(5) -0.44087(4) 0.01714(12) Uani 1 1 d . . . . .
N1 N 1.33940(19) 0.89168(15) -0.42645(11) 0.0149(3) Uani 1 1 d . . . . .
N2 N 1.29436(19) 0.97342(15) -0.38120(11) 0.0143(3) Uani 1 1 d . . . . .
F1 F 1.20372(14) 0.31031(10) -0.27245(7) 0.0207(3) Uani 1 1 d . . . . .
F2 F 1.07711(16) 0.22858(12) -0.14837(9) 0.0305(3) Uani 1 1 d . . . . .
F3 F 1.16437(17) 0.37554(14) 0.01195(9) 0.0377(4) Uani 1 1 d . . . . .
F4 F 1.38662(17) 0.61000(13) 0.04447(8) 0.0337(3) Uani 1 1 d . . . . .
F5 F 1.51950(15) 0.69586(11) -0.07901(8) 0.0242(3) Uani 1 1 d . . . . .
F6 F 1.57846(14) 0.39461(11) -0.22353(8) 0.0219(3) Uani 1 1 d . . . . .
F7 F 1.88544(16) 0.43400(13) -0.17029(9) 0.0342(3) Uani 1 1 d . . . . .
F8 F 2.11189(15) 0.65901(15) -0.16292(10) 0.0407(4) Uani 1 1 d . . . . .
F9 F 2.02372(16) 0.84607(14) -0.20478(10) 0.0406(4) Uani 1 1 d . . . . .
F10 F 1.72424(15) 0.81542(12) -0.24625(9) 0.0294(3) Uani 1 1 d . . . . .
F11 F 1.11109(13) 0.50942(11) -0.33323(7) 0.0180(2) Uani 1 1 d . . . . .
F12 F 0.93808(13) 0.37394(11) -0.48756(8) 0.0226(3) Uani 1 1 d . . . . .
F13 F 1.06759(16) 0.26664(12) -0.59715(8) 0.0298(3) Uani 1 1 d . . . . .
F14 F 1.38071(16) 0.30691(12) -0.54847(8) 0.0275(3) Uani 1 1 d . . . . .
F15 F 1.55968(14) 0.44837(11) -0.39782(8) 0.0217(3) Uani 1 1 d . . . . .
C1 C 1.3935(2) 0.90975(17) -0.25490(12) 0.0139(4) Uani 1 1 d . . . . .
C2 C 1.3372(2) 0.98746(18) -0.29058(13) 0.0146(4) Uani 1 1 d . . . . .
C3 C 1.3202(2) 1.09644(18) -0.23985(14) 0.0192(4) Uani 1 1 d . . . . .
H3A H 1.211073 1.092192 -0.260212 0.023 Uiso 1 1 calc R U . . .
H3B H 1.393550 1.173849 -0.250724 0.023 Uiso 1 1 calc R U . . .
C4 C 1.3547(3) 1.1012(2) -0.14337(14) 0.0237(5) Uani 1 1 d . . . . .
H4A H 1.261063 1.042660 -0.129406 0.028 Uiso 1 1 calc R U . . .
H4B H 1.376476 1.185726 -0.111676 0.028 Uiso 1 1 calc R U . . .
C5 C 1.4967(3) 1.0669(2) -0.11511(15) 0.0254(5) Uani 1 1 d . . . . .
H5A H 1.523093 1.076460 -0.051641 0.030 Uiso 1 1 calc R U . . .
H5B H 1.589429 1.123452 -0.131020 0.030 Uiso 1 1 calc R U . . .
C6 C 1.4598(3) 0.93303(19) -0.15844(13) 0.0216(4) Uani 1 1 d . . . . .
H6A H 1.557568 0.915882 -0.147183 0.026 Uiso 1 1 calc R U . . .
H6B H 1.382072 0.875866 -0.133390 0.026 Uiso 1 1 calc R U . . .
C7 C 1.2157(2) 0.96535(18) -0.53243(13) 0.0165(4) Uani 1 1 d . . . . .
C8 C 1.2957(2) 0.88751(18) -0.51016(13) 0.0145(4) Uani 1 1 d . . . . .
C9 C 1.3385(2) 0.80841(19) -0.57428(13) 0.0187(4) Uani 1 1 d . . . . .
H9A H 1.314747 0.725204 -0.560705 0.022 Uiso 1 1 calc R U . . .
H9B H 1.453426 0.846298 -0.570097 0.022 Uiso 1 1 calc R U . . .
C10 C 1.2460(3) 0.7955(2) -0.66627(14) 0.0227(5) Uani 1 1 d . . . . .
H10A H 1.294255 0.761757 -0.708034 0.027 Uiso 1 1 calc R U . . .
H10B H 1.135659 0.736299 -0.675496 0.027 Uiso 1 1 calc R U . . .
C11 C 1.2457(2) 0.9201(2) -0.68246(14) 0.0216(4) Uani 1 1 d . . . . .
H11A H 1.194437 0.910502 -0.743828 0.026 Uiso 1 1 calc R U . . .
H11B H 1.355994 0.980689 -0.670318 0.026 Uiso 1 1 calc R U . . .
C12 C 1.1571(2) 0.9689(2) -0.62520(13) 0.0208(4) Uani 1 1 d . . . . .
H12A H 1.172692 1.055211 -0.629725 0.025 Uiso 1 1 calc R U . . .
H12B H 1.042427 0.917584 -0.645296 0.025 Uiso 1 1 calc R U . . .
C13 C 1.3657(2) 0.51016(18) -0.18377(12) 0.0140(4) Uani 1 1 d . . . . .
C14 C 1.2545(2) 0.39127(18) -0.19509(13) 0.0160(4) Uani 1 1 d . . . . .
C15 C 1.1861(2) 0.34485(19) -0.13163(14) 0.0202(4) Uani 1 1 d . . . . .
C16 C 1.2298(3) 0.4188(2) -0.05065(14) 0.0230(5) Uani 1 1 d . . . . .
C17 C 1.3422(3) 0.5375(2) -0.03461(13) 0.0217(4) Uani 1 1 d . . . . .
C18 C 1.4075(2) 0.57960(19) -0.10015(13) 0.0175(4) Uani 1 1 d . . . . .
C19 C 1.6329(2) 0.60250(18) -0.23515(12) 0.0156(4) Uani 1 1 d . . . . .
C20 C 1.6862(2) 0.51008(19) -0.21621(13) 0.0180(4) Uani 1 1 d . . . . .
C21 C 1.8433(3) 0.5266(2) -0.19128(14) 0.0233(5) Uani 1 1 d . . . . .
C22 C 1.9583(2) 0.6402(2) -0.18669(15) 0.0270(5) Uani 1 1 d . . . . .
C23 C 1.9136(2) 0.7347(2) -0.20656(15) 0.0263(5) Uani 1 1 d . . . . .
C24 C 1.7541(2) 0.7149(2) -0.22909(14) 0.0209(4) Uani 1 1 d . . . . .
C25 C 1.3461(2) 0.48903(17) -0.35621(12) 0.0138(4) Uani 1 1 d . . . . .
C26 C 1.1856(2) 0.46412(17) -0.38539(13) 0.0147(4) Uani 1 1 d . . . . .
C27 C 1.0922(2) 0.39224(18) -0.46431(13) 0.0174(4) Uani 1 1 d . . . . .
C28 C 1.1571(3) 0.33791(19) -0.52004(13) 0.0196(4) Uani 1 1 d . . . . .
C29 C 1.3146(2) 0.35860(19) -0.49501(13) 0.0190(4) Uani 1 1 d . . . . .
C30 C 1.4053(2) 0.43325(18) -0.41540(13) 0.0161(4) Uani 1 1 d . . . . .
C1S C 1.0638(11) 0.0856(8) -0.0016(7) 0.035(2) Uani 0.25 1 d D U P A -1
H1SA H 1.094027 0.090659 -0.057050 0.042 Uiso 0.25 1 calc R U P A -1
H1SB H 1.132320 0.163616 0.040624 0.042 Uiso 0.25 1 calc R U P A -1
Cl1S Cl 0.8687(10) 0.0681(6) -0.0156(7) 0.0449(19) Uani 0.25 1 d D U P A -1
Cl2S Cl 1.0903(9) -0.0371(6) 0.0347(5) 0.078(2) Uani 0.25 1 d D U P A -1
C1Q C 1.1289(10) 0.0426(7) 0.0355(6) 0.0196(18) Uani 0.25 1 d D U P B -2
H1QA H 1.216368 0.106831 0.020914 0.024 Uiso 0.25 1 calc R U P B -2
H1QB H 1.134179 0.065001 0.097640 0.024 Uiso 0.25 1 calc R U P B -2
Cl1Q Cl 0.9451(14) 0.0214(14) -0.0289(10) 0.208(7) Uani 0.25 1 d D U P B -2
Cl2Q Cl 1.1324(8) -0.1025(5) 0.0082(6) 0.0318(11) Uani 0.25 1 d D U P B -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 O1 1.520(3) . ?
B1 C19 1.641(3) . ?
B1 C13 1.647(3) . ?
B1 C25 1.652(3) . ?
O1 P1 1.5398(14) . ?
P1 C1 1.7857(19) . ?
P1 H1 1.28(2) . ?
P1 H2 1.24(2) . ?
P2 N2 1.7053(17) . ?
P2 C7 1.717(2) . ?
N1 C8 1.326(3) . ?
N1 N2 1.358(2) . ?
N2 C2 1.415(3) . ?
F1 C14 1.358(2) . ?
F2 C15 1.345(2) . ?
F3 C16 1.341(2) . ?
F4 C17 1.342(2) . ?
F5 C18 1.351(2) . ?
F6 C20 1.353(2) . ?
F7 C21 1.343(3) . ?
F8 C22 1.340(2) . ?
F9 C23 1.346(3) . ?
F10 C24 1.358(2) . ?
F11 C26 1.353(2) . ?
F12 C27 1.345(2) . ?
F13 C28 1.342(2) . ?
F14 C29 1.346(2) . ?
F15 C30 1.355(2) . ?
C1 C2 1.344(3) . ?
C1 C6 1.515(3) . ?
C2 C3 1.501(3) . ?
C3 C4 1.520(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.522(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.528(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.410(3) . ?
C7 C12 1.508(3) . ?
C8 C9 1.502(3) . ?
C9 C10 1.532(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.524(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.528(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.384(3) . ?
C13 C18 1.391(3) . ?
C14 C15 1.378(3) . ?
C15 C16 1.374(3) . ?
C16 C17 1.378(3) . ?
C17 C18 1.378(3) . ?
C19 C24 1.385(3) . ?
C19 C20 1.390(3) . ?
C20 C21 1.379(3) . ?
C21 C22 1.374(3) . ?
C22 C23 1.372(3) . ?
C23 C24 1.388(3) . ?
C25 C30 1.389(3) . ?
C25 C26 1.392(3) . ?
C26 C27 1.374(3) . ?
C27 C28 1.379(3) . ?
C28 C29 1.372(3) . ?
C29 C30 1.386(3) . ?
C1S Cl2S 1.706(5) . ?
C1S Cl1S 1.722(5) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1Q Cl2Q 1.720(5) . ?
C1Q Cl1Q 1.746(5) . ?
C1Q H1QA 0.9900 . ?
C1Q H1QB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 B1 C19 109.77(15) . . ?
O1 B1 C13 103.74(15) . . ?
C19 B1 C13 109.12(15) . . ?
O1 B1 C25 108.16(15) . . ?
C19 B1 C25 113.97(16) . . ?
C13 B1 C25 111.57(16) . . ?
B1 O1 P1 131.67(13) . . ?
O1 P1 C1 103.88(8) . . ?
O1 P1 H1 108.4(10) . . ?
C1 P1 H1 115.6(10) . . ?
O1 P1 H2 108.8(11) . . ?
C1 P1 H2 111.5(11) . . ?
H1 P1 H2 108.4(15) . . ?
N2 P2 C7 88.83(9) . . ?
C8 N1 N2 109.71(16) . . ?
N1 N2 C2 114.87(16) . . ?
N1 N2 P2 115.89(13) . . ?
C2 N2 P2 129.21(14) . . ?
C2 C1 C6 121.63(18) . . ?
C2 C1 P1 122.24(15) . . ?
C6 C1 P1 116.11(14) . . ?
C1 C2 N2 120.96(18) . . ?
C1 C2 C3 124.11(18) . . ?
N2 C2 C3 114.89(17) . . ?
C2 C3 C4 112.74(17) . . ?
C2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 C5 110.34(18) . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
C5 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 C6 110.06(18) . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.2 . . ?
C1 C6 C5 111.09(18) . . ?
C1 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C1 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 C12 121.47(18) . . ?
C8 C7 P2 109.92(15) . . ?
C12 C7 P2 128.62(15) . . ?
N1 C8 C7 115.65(18) . . ?
N1 C8 C9 120.32(17) . . ?
C7 C8 C9 123.96(18) . . ?
C8 C9 C10 110.79(17) . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C9 111.32(17) . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 C12 110.81(18) . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C7 C12 C11 110.71(17) . . ?
C7 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C18 113.52(18) . . ?
C14 C13 B1 126.68(17) . . ?
C18 C13 B1 119.76(17) . . ?
F1 C14 C15 114.55(17) . . ?
F1 C14 C13 120.99(18) . . ?
C15 C14 C13 124.45(18) . . ?
F2 C15 C16 119.94(19) . . ?
F2 C15 C14 120.69(19) . . ?
C16 C15 C14 119.36(19) . . ?
F3 C16 C15 120.3(2) . . ?
F3 C16 C17 120.59(19) . . ?
C15 C16 C17 119.1(2) . . ?
F4 C17 C16 119.5(2) . . ?
F4 C17 C18 121.11(19) . . ?
C16 C17 C18 119.36(19) . . ?
F5 C18 C17 115.95(18) . . ?
F5 C18 C13 119.89(18) . . ?
C17 C18 C13 124.16(19) . . ?
C24 C19 C20 113.33(18) . . ?
C24 C19 B1 126.50(18) . . ?
C20 C19 B1 120.14(17) . . ?
F6 C20 C21 116.60(18) . . ?
F6 C20 C19 118.76(17) . . ?
C21 C20 C19 124.6(2) . . ?
F7 C21 C22 119.57(19) . . ?
F7 C21 C20 121.1(2) . . ?
C22 C21 C20 119.3(2) . . ?
F8 C22 C23 120.3(2) . . ?
F8 C22 C21 120.7(2) . . ?
C23 C22 C21 118.95(19) . . ?
F9 C23 C22 120.2(2) . . ?
F9 C23 C24 120.0(2) . . ?
C22 C23 C24 119.8(2) . . ?
F10 C24 C19 121.53(18) . . ?
F10 C24 C23 114.51(19) . . ?
C19 C24 C23 124.0(2) . . ?
C30 C25 C26 113.16(17) . . ?
C30 C25 B1 127.36(17) . . ?
C26 C25 B1 119.45(17) . . ?
F11 C26 C27 115.72(17) . . ?
F11 C26 C25 119.55(17) . . ?
C27 C26 C25 124.70(18) . . ?
F12 C27 C26 120.72(18) . . ?
F12 C27 C28 119.72(18) . . ?
C26 C27 C28 119.56(18) . . ?
F13 C28 C29 120.89(19) . . ?
F13 C28 C27 120.52(19) . . ?
C29 C28 C27 118.59(18) . . ?
F14 C29 C28 119.65(18) . . ?
F14 C29 C30 120.32(18) . . ?
C28 C29 C30 120.03(18) . . ?
F15 C30 C29 114.99(17) . . ?
F15 C30 C25 121.06(17) . . ?
C29 C30 C25 123.95(18) . . ?
Cl2S C1S Cl1S 109.9(6) . . ?
Cl2S C1S H1SA 109.7 . . ?
Cl1S C1S H1SA 109.7 . . ?
Cl2S C1S H1SB 109.7 . . ?
Cl1S C1S H1SB 109.7 . . ?
H1SA C1S H1SB 108.2 . . ?
Cl2Q C1Q Cl1Q 100.9(7) . . ?
Cl2Q C1Q H1QA 111.6 . . ?
Cl1Q C1Q H1QA 111.6 . . ?
Cl2Q C1Q H1QB 111.6 . . ?
Cl1Q C1Q H1QB 111.6 . . ?
H1QA C1Q H1QB 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C19 B1 O1 P1 94.02(19) . . . . ?
C13 B1 O1 P1 -149.47(14) . . . . ?
C25 B1 O1 P1 -30.9(2) . . . . ?
B1 O1 P1 C1 -173.76(16) . . . . ?
C8 N1 N2 C2 -178.95(16) . . . . ?
C8 N1 N2 P2 -0.4(2) . . . . ?
C7 P2 N2 N1 0.54(14) . . . . ?
C7 P2 N2 C2 178.85(17) . . . . ?
O1 P1 C1 C2 -163.58(16) . . . . ?
O1 P1 C1 C6 15.16(17) . . . . ?
C6 C1 C2 N2 171.91(17) . . . . ?
P1 C1 C2 N2 -9.4(3) . . . . ?
C6 C1 C2 C3 -5.8(3) . . . . ?
P1 C1 C2 C3 172.91(15) . . . . ?
N1 N2 C2 C1 -10.7(3) . . . . ?
P2 N2 C2 C1 170.95(15) . . . . ?
N1 N2 C2 C3 167.16(16) . . . . ?
P2 N2 C2 C3 -11.2(2) . . . . ?
C1 C2 C3 C4 -6.9(3) . . . . ?
N2 C2 C3 C4 175.26(17) . . . . ?
C2 C3 C4 C5 40.9(2) . . . . ?
C3 C4 C5 C6 -63.6(2) . . . . ?
C2 C1 C6 C5 -16.4(3) . . . . ?
P1 C1 C6 C5 164.87(15) . . . . ?
C4 C5 C6 C1 50.1(2) . . . . ?
N2 P2 C7 C8 -0.51(14) . . . . ?
N2 P2 C7 C12 179.00(19) . . . . ?
N2 N1 C8 C7 0.0(2) . . . . ?
N2 N1 C8 C9 177.03(16) . . . . ?
C12 C7 C8 N1 -179.12(17) . . . . ?
P2 C7 C8 N1 0.4(2) . . . . ?
C12 C7 C8 C9 3.9(3) . . . . ?
P2 C7 C8 C9 -176.52(15) . . . . ?
N1 C8 C9 C10 167.46(18) . . . . ?
C7 C8 C9 C10 -15.7(3) . . . . ?
C8 C9 C10 C11 45.0(2) . . . . ?
C9 C10 C11 C12 -64.7(2) . . . . ?
C8 C7 C12 C11 -20.9(3) . . . . ?
P2 C7 C12 C11 159.68(16) . . . . ?
C10 C11 C12 C7 50.2(2) . . . . ?
O1 B1 C13 C14 127.79(19) . . . . ?
C19 B1 C13 C14 -115.3(2) . . . . ?
C25 B1 C13 C14 11.6(3) . . . . ?
O1 B1 C13 C18 -49.7(2) . . . . ?
C19 B1 C13 C18 67.3(2) . . . . ?
C25 B1 C13 C18 -165.91(17) . . . . ?
C18 C13 C14 F1 -178.35(17) . . . . ?
B1 C13 C14 F1 4.0(3) . . . . ?
C18 C13 C14 C15 1.9(3) . . . . ?
B1 C13 C14 C15 -175.73(19) . . . . ?
F1 C14 C15 F2 -0.7(3) . . . . ?
C13 C14 C15 F2 179.04(18) . . . . ?
F1 C14 C15 C16 179.59(19) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
F2 C15 C16 F3 0.1(3) . . . . ?
C14 C15 C16 F3 179.79(19) . . . . ?
F2 C15 C16 C17 179.72(19) . . . . ?
C14 C15 C16 C17 -0.6(3) . . . . ?
F3 C16 C17 F4 0.2(3) . . . . ?
C15 C16 C17 F4 -179.4(2) . . . . ?
F3 C16 C17 C18 -180.0(2) . . . . ?
C15 C16 C17 C18 0.4(3) . . . . ?
F4 C17 C18 F5 1.3(3) . . . . ?
C16 C17 C18 F5 -178.53(19) . . . . ?
F4 C17 C18 C13 -179.14(19) . . . . ?
C16 C17 C18 C13 1.0(3) . . . . ?
C14 C13 C18 F5 177.46(17) . . . . ?
B1 C13 C18 F5 -4.7(3) . . . . ?
C14 C13 C18 C17 -2.1(3) . . . . ?
B1 C13 C18 C17 175.72(19) . . . . ?
O1 B1 C19 C24 -14.4(3) . . . . ?
C13 B1 C19 C24 -127.4(2) . . . . ?
C25 B1 C19 C24 107.1(2) . . . . ?
O1 B1 C19 C20 163.37(17) . . . . ?
C13 B1 C19 C20 50.3(2) . . . . ?
C25 B1 C19 C20 -75.1(2) . . . . ?
C24 C19 C20 F6 -177.21(17) . . . . ?
B1 C19 C20 F6 4.8(3) . . . . ?
C24 C19 C20 C21 1.8(3) . . . . ?
B1 C19 C20 C21 -176.24(19) . . . . ?
F6 C20 C21 F7 -4.0(3) . . . . ?
C19 C20 C21 F7 176.97(19) . . . . ?
F6 C20 C21 C22 176.91(19) . . . . ?
C19 C20 C21 C22 -2.1(3) . . . . ?
F7 C21 C22 F8 1.1(3) . . . . ?
C20 C21 C22 F8 -179.8(2) . . . . ?
F7 C21 C22 C23 -178.6(2) . . . . ?
C20 C21 C22 C23 0.4(3) . . . . ?
F8 C22 C23 F9 2.0(3) . . . . ?
C21 C22 C23 F9 -178.3(2) . . . . ?
F8 C22 C23 C24 -178.5(2) . . . . ?
C21 C22 C23 C24 1.3(3) . . . . ?
C20 C19 C24 F10 179.27(19) . . . . ?
B1 C19 C24 F10 -2.9(3) . . . . ?
C20 C19 C24 C23 0.1(3) . . . . ?
B1 C19 C24 C23 178.0(2) . . . . ?
F9 C23 C24 F10 -1.3(3) . . . . ?
C22 C23 C24 F10 179.2(2) . . . . ?
F9 C23 C24 C19 178.0(2) . . . . ?
C22 C23 C24 C19 -1.6(4) . . . . ?
O1 B1 C25 C30 128.1(2) . . . . ?
C19 B1 C25 C30 5.7(3) . . . . ?
C13 B1 C25 C30 -118.4(2) . . . . ?
O1 B1 C25 C26 -54.1(2) . . . . ?
C19 B1 C25 C26 -176.47(17) . . . . ?
C13 B1 C25 C26 59.4(2) . . . . ?
C30 C25 C26 F11 177.97(17) . . . . ?
B1 C25 C26 F11 -0.1(3) . . . . ?
C30 C25 C26 C27 -0.1(3) . . . . ?
B1 C25 C26 C27 -178.18(19) . . . . ?
F11 C26 C27 F12 2.5(3) . . . . ?
C25 C26 C27 F12 -179.40(18) . . . . ?
F11 C26 C27 C28 -177.22(17) . . . . ?
C25 C26 C27 C28 0.9(3) . . . . ?
F12 C27 C28 F13 -0.2(3) . . . . ?
C26 C27 C28 F13 179.50(19) . . . . ?
F12 C27 C28 C29 179.62(18) . . . . ?
C26 C27 C28 C29 -0.7(3) . . . . ?
F13 C28 C29 F14 0.1(3) . . . . ?
C27 C28 C29 F14 -179.76(19) . . . . ?
F13 C28 C29 C30 179.51(19) . . . . ?
C27 C28 C29 C30 -0.3(3) . . . . ?
F14 C29 C30 F15 0.1(3) . . . . ?
C28 C29 C30 F15 -179.29(18) . . . . ?
F14 C29 C30 C25 -179.36(18) . . . . ?
C28 C29 C30 C25 1.2(3) . . . . ?
C26 C25 C30 F15 179.55(17) . . . . ?
B1 C25 C30 F15 -2.5(3) . . . . ?
C26 C25 C30 C29 -1.0(3) . . . . ?
B1 C25 C30 C29 176.95(19) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
P1 H1 F14 1.28(2) 2.41(2) 3.5501(13) 147.3(15) 2_864 yes
P1 H2 F11 1.24(2) 2.52(2) 3.2147(13) 113.2(14) . yes
P1 H2 F12 1.24(2) 2.51(2) 3.6833(12) 157.6(16) 2_764 yes
C3 H3A F1 0.99 2.63 3.137(2) 112.3 1_565 yes
C3 H3B F6 0.99 2.49 3.436(2) 159.4 1_565 yes
C9 H9A F12 0.99 2.55 3.146(2) 118.4 2_764 yes
C1S^a H1SA^a F2 0.99 2.36 3.079(8) 129.0 . yes
C1S^a H1SB^a F3 0.99 2.52 3.174(8) 123.1 . yes
C1Q^b H1QA^b F5 0.99 2.63 3.499(8) 146.7 2_865 yes
C1Q^b H1QB^b F10 0.99 2.47 3.379(8) 151.9 2_865 yes

_refine_diff_density_max         0.501
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.067



####################################################################### 
# 
# 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_rq0420_0m
_database_code_depnum_ccdc_archive 'CCDC 2012721'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;IOMC RAS
Russia
;
_audit_update_record             
;
2020-06-29 deposited with the CCDC.	2021-04-08 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         ?
_chemical_formula_sum            'C39 H25 B F15 N2 P2'
_chemical_formula_weight         879.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   9.8192(4)
_cell_length_b                   13.9606(6)
_cell_length_c                   26.3145(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.7722(16)
_cell_angle_gamma                90
_cell_volume                     3589.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9400
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      26.37

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_F_000             1772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.234
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7454
_exptl_absorpt_correction_T_max  0.9585
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source\^A                \^A
_diffrn_measurement_device_type  Â
_diffrn_measurement_method\^A    \^A
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39748
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.133
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             6948
_reflns_number_gt                4860
_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       APEX3
_computing_cell_refinement\^A    Â
_computing_data_reduction        Â
_computing_structure_solution    Â
_computing_structure_refinement  Â
_computing_molecular_graphics    Â
_computing_publication_material  Â
_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)+(0.0134P)²+19.7295P] 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         6948
_refine_ls_number_parameters     576
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0807
_refine_ls_wR_factor_ref         0.1601
_refine_ls_wR_factor_gt          0.1470
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.068
_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
P1 P 0.63600(14) 0.15779(10) 0.61374(5) 0.0179(3) Uani 0.8644(18) 1 d D . P A 1
P2 P 0.21952(14) 0.19718(11) 0.56076(5) 0.0231(3) Uani 0.8644(18) 1 d D . P A 1
N1 N 0.4822(4) 0.1996(3) 0.57909(14) 0.0163(9) Uani 0.8644(18) 1 d D . P A 1
N2 N 0.3657(4) 0.1627(3) 0.59538(15) 0.0175(10) Uani 0.8644(18) 1 d D . P A 1
C1 C 0.5283(6) 0.0835(4) 0.64945(19) 0.0215(12) Uani 0.8644(18) 1 d D . P A 1
C2 C 0.3950(6) 0.0949(4) 0.63501(19) 0.0178(11) Uani 0.8644(18) 1 d D . P A 1
C3 C 0.2777(6) 0.0444(5) 0.6548(2) 0.0267(13) Uani 0.8644(18) 1 d D . P A 1
H3A H 0.235976 -0.000518 0.628553 0.032 Uiso 0.8644(18) 1 calc R U P A 1
H3B H 0.207158 0.091499 0.662371 0.032 Uiso 0.8644(18) 1 calc R U P A 1
C4 C 0.3273(6) -0.0104(5) 0.7030(2) 0.0373(15) Uani 0.8644(18) 1 d D . P A 1
H4A H 0.338022 0.034402 0.732250 0.045 Uiso 0.8644(18) 1 calc R U P A 1
H4B H 0.258062 -0.058924 0.709967 0.045 Uiso 0.8644(18) 1 calc R U P A 1
C5 C 0.4620(7) -0.0595(5) 0.6979(3) 0.0382(17) Uani 0.8644(18) 1 d D . P A 1
H5A H 0.449571 -0.105703 0.669276 0.046 Uiso 0.8644(18) 1 calc R U P A 1
H5B H 0.488676 -0.096240 0.729511 0.046 Uiso 0.8644(18) 1 calc R U P A 1
C6 C 0.5791(6) 0.0097(5) 0.6884(2) 0.0265(14) Uani 0.8644(18) 1 d D . P A 1
H6A H 0.613240 0.041778 0.720775 0.032 Uiso 0.8644(18) 1 calc R U P A 1
H6B H 0.655827 -0.026572 0.676004 0.032 Uiso 0.8644(18) 1 calc R U P A 1
C7 C 0.3172(5) 0.2648(4) 0.52252(19) 0.0194(12) Uani 0.8644(18) 1 d D . P A 1
C8 C 0.4550(6) 0.2558(5) 0.5377(2) 0.0162(14) Uani 0.8644(18) 1 d D . P A 1
C9 C 0.5693(5) 0.3012(4) 0.51267(18) 0.0184(11) Uani 0.8644(18) 1 d D . P A 1
H9A H 0.641856 0.253187 0.508963 0.022 Uiso 0.8644(18) 1 calc R U P A 1
H9B H 0.609588 0.354001 0.534342 0.022 Uiso 0.8644(18) 1 calc R U P A 1
C10 C 0.5157(9) 0.3408(12) 0.4594(3) 0.0302(16) Uani 0.8644(18) 1 d D . P A 1
H10A H 0.582887 0.386617 0.447773 0.036 Uiso 0.8644(18) 1 calc R U P A 1
H10B H 0.504935 0.287485 0.434530 0.036 Uiso 0.8644(18) 1 calc R U P A 1
C11 C 0.3793(7) 0.3906(5) 0.4616(2) 0.0328(17) Uani 0.8644(18) 1 d D . P A 1
H11A H 0.350529 0.419577 0.427880 0.039 Uiso 0.8644(18) 1 calc R U P A 1
H11B H 0.390358 0.442999 0.487035 0.039 Uiso 0.8644(18) 1 calc R U P A 1
C12 C 0.2676(6) 0.3226(5) 0.4758(2) 0.0311(14) Uani 0.8644(18) 1 d D . P A 1
H12A H 0.185699 0.359972 0.482698 0.037 Uiso 0.8644(18) 1 calc R U P A 1
H12B H 0.241137 0.278907 0.446875 0.037 Uiso 0.8644(18) 1 calc R U P A 1
P1' P 0.6598(8) 0.1951(7) 0.5949(3) 0.0179(3) Uani 0.1356(18) 1 d D . P A 2
P2' P 0.2350(8) 0.1459(7) 0.5920(3) 0.0231(3) Uani 0.1356(18) 1 d D . P A 2
N1' N 0.4984(12) 0.1488(16) 0.6086(8) 0.0163(9) Uani 0.1356(18) 1 d D . P A 2
N2' N 0.3896(12) 0.190(2) 0.5805(11) 0.0175(10) Uani 0.1356(18) 1 d D . P A 2
C1' C 0.563(2) 0.2670(19) 0.5469(9) 0.0215(12) Uani 0.1356(18) 1 d D . P A 2
C2' C 0.427(3) 0.260(3) 0.5458(17) 0.0178(11) Uani 0.1356(18) 1 d D . P A 2
C3' C 0.320(3) 0.306(3) 0.5092(14) 0.0267(13) Uani 0.1356(18) 1 d D . P A 2
H3'A H 0.245552 0.331060 0.527762 0.032 Uiso 0.1356(18) 1 calc R U P A 2
H3'B H 0.281377 0.257224 0.484316 0.032 Uiso 0.1356(18) 1 calc R U P A 2
C4' C 0.385(5) 0.386(3) 0.4811(19) 0.0373(15) Uani 0.1356(18) 1 d D . P A 2
H4'A H 0.326101 0.404822 0.449850 0.045 Uiso 0.1356(18) 1 calc R U P A 2
H4'B H 0.400860 0.443444 0.503311 0.045 Uiso 0.1356(18) 1 calc R U P A 2
C5' C 0.518(6) 0.344(9) 0.468(2) 0.0382(17) Uani 0.1356(18) 1 d D . P A 2
H5'A H 0.553373 0.383485 0.441314 0.046 Uiso 0.1356(18) 1 calc R U P A 2
H5'B H 0.499029 0.279131 0.453651 0.046 Uiso 0.1356(18) 1 calc R U P A 2
C6' C 0.631(4) 0.335(3) 0.5131(12) 0.0265(14) Uani 0.1356(18) 1 d D . P A 2
H6'A H 0.716140 0.307236 0.501992 0.032 Uiso 0.1356(18) 1 calc R U P A 2
H6'B H 0.651529 0.397175 0.529967 0.032 Uiso 0.1356(18) 1 calc R U P A 2
C7' C 0.3184(16) 0.071(2) 0.6380(11) 0.0194(12) Uani 0.1356(18) 1 d D . P A 2
C8' C 0.4585(17) 0.078(2) 0.6382(13) 0.0162(14) Uani 0.1356(18) 1 d D . P A 2
C9' C 0.557(3) 0.024(3) 0.6751(13) 0.0184(11) Uani 0.1356(18) 1 d D . P A 2
H9'A H 0.626829 0.068347 0.691034 0.022 Uiso 0.1356(18) 1 calc R U P A 2
H9'B H 0.603403 -0.026152 0.656654 0.022 Uiso 0.1356(18) 1 calc R U P A 2
C10' C 0.479(4) -0.023(3) 0.7171(12) 0.0302(16) Uani 0.1356(18) 1 d D . P A 2
H10C H 0.538237 -0.069569 0.737709 0.036 Uiso 0.1356(18) 1 calc R U P A 2
H10D H 0.444537 0.025138 0.740033 0.036 Uiso 0.1356(18) 1 calc R U P A 2
C11' C 0.363(4) -0.073(2) 0.6852(13) 0.0328(17) Uani 0.1356(18) 1 d D . P A 2
H11C H 0.321220 -0.121623 0.706332 0.039 Uiso 0.1356(18) 1 calc R U P A 2
H11D H 0.399992 -0.107306 0.656393 0.039 Uiso 0.1356(18) 1 calc R U P A 2
C12' C 0.256(4) -0.001(3) 0.6645(15) 0.0311(14) Uani 0.1356(18) 1 d D . P A 2
H12C H 0.184523 -0.033600 0.641226 0.037 Uiso 0.1356(18) 1 calc R U P A 2
H12D H 0.210823 0.027180 0.693034 0.037 Uiso 0.1356(18) 1 calc R U P A 2
F1 F 0.8902(3) 0.1182(2) 0.66504(10) 0.0441(9) Uani 1 1 d . . . . .
F2 F 1.0464(3) 0.0526(2) 0.74547(11) 0.0433(8) Uani 1 1 d . . . . .
F3 F 1.0284(3) 0.1289(2) 0.83977(10) 0.0375(8) Uani 1 1 d . . . . .
F4 F 0.8462(3) 0.2726(2) 0.85092(9) 0.0327(7) Uani 1 1 d . . . . .
F5 F 0.6900(3) 0.33978(19) 0.77147(9) 0.0261(6) Uani 1 1 d . . . . .
F6 F 0.8699(3) 0.2522(2) 0.57688(10) 0.0360(7) Uani 1 1 d . . . . .
F7 F 1.0142(3) 0.3889(3) 0.53946(11) 0.0464(9) Uani 1 1 d . . . . .
F8 F 1.0207(3) 0.5684(2) 0.57969(12) 0.0457(8) Uani 1 1 d . . . . .
F9 F 0.8749(3) 0.6066(2) 0.66009(12) 0.0416(8) Uani 1 1 d . . . . .
F10 F 0.7216(3) 0.4721(2) 0.69689(10) 0.0302(7) Uani 1 1 d . . . . .
F11 F 0.5080(3) 0.19962(19) 0.73987(10) 0.0272(6) Uani 1 1 d . . . . .
F12 F 0.2491(3) 0.2432(2) 0.74612(11) 0.0371(7) Uani 1 1 d . . . . .
F13 F 0.1228(3) 0.3817(2) 0.68570(10) 0.0387(8) Uani 1 1 d . . . . .
F14 F 0.2673(3) 0.4757(2) 0.61767(10) 0.0336(7) Uani 1 1 d . . . . .
F15 F 0.5246(3) 0.4323(2) 0.60909(9) 0.0264(6) Uani 1 1 d . . . . .
B1 B 0.6852(6) 0.2746(4) 0.66360(18) 0.0226(12) Uani 1 1 d D . . . .
C13 C 0.7779(4) 0.2309(3) 0.71355(16) 0.0206(10) Uani 1 1 d . . . . .
C14 C 0.8748(5) 0.1595(4) 0.71086(17) 0.0257(11) Uani 1 1 d . . . . .
C15 C 0.9582(5) 0.1242(4) 0.75148(18) 0.0257(11) Uani 1 1 d . . . . .
C16 C 0.9494(5) 0.1624(4) 0.79916(17) 0.0262(11) Uani 1 1 d . . . . .
C17 C 0.8569(5) 0.2343(3) 0.80458(16) 0.0229(10) Uani 1 1 d . . . . .
C18 C 0.7760(4) 0.2675(3) 0.76263(17) 0.0207(10) Uani 1 1 d . . . . .
C19 C 0.7815(4) 0.3544(4) 0.63846(16) 0.0222(11) Uani 1 1 d . . . . .
C20 C 0.8639(5) 0.3398(4) 0.59884(17) 0.0270(11) Uani 1 1 d . . . . .
C21 C 0.9408(5) 0.4092(4) 0.57889(18) 0.0317(13) Uani 1 1 d . . . . .
C22 C 0.9459(5) 0.4996(4) 0.59874(19) 0.0331(13) Uani 1 1 d . . . . .
C23 C 0.8712(5) 0.5182(4) 0.63962(18) 0.0287(12) Uani 1 1 d . . . . .
C24 C 0.7937(5) 0.4468(4) 0.65765(17) 0.0244(11) Uani 1 1 d . . . . .
C25 C 0.5343(4) 0.3130(3) 0.67404(16) 0.0199(10) Uani 1 1 d . . . . .
C26 C 0.4539(5) 0.2688(3) 0.70807(17) 0.0229(10) Uani 1 1 d . . . . .
C27 C 0.3198(5) 0.2909(4) 0.71267(17) 0.0262(11) Uani 1 1 d . . . . .
C28 C 0.2541(5) 0.3602(4) 0.68192(17) 0.0263(11) Uani 1 1 d . . . . .
C29 C 0.3275(5) 0.4075(4) 0.64806(17) 0.0240(11) Uani 1 1 d . . . . .
C30 C 0.4621(5) 0.3828(3) 0.64464(16) 0.0226(10) Uani 1 1 d . . . . .
C1S C 1.1157(11) 0.7770(7) 0.5938(4) 0.061(3) Uani 0.524(7) 1 d G U P B 1
H1SA H 1.171394 0.721201 0.596582 0.073 Uiso 0.524(7) 1 calc R U P B 1
C2S C 1.0905(11) 0.8235(7) 0.5472(3) 0.056(3) Uani 0.524(7) 1 d G U P B 1
H2SA H 1.128933 0.799525 0.517967 0.068 Uiso 0.524(7) 1 calc R U P B 1
C3S C 1.0091(10) 0.9051(7) 0.5432(2) 0.049(3) Uani 0.524(7) 1 d G U P B 1
H3SA H 0.991823 0.936928 0.511234 0.059 Uiso 0.524(7) 1 calc R U P B 1
C4S C 0.9528(8) 0.9402(7) 0.5859(3) 0.044(3) Uani 0.524(7) 1 d G U P B 1
H4SA H 0.897176 0.996009 0.583116 0.053 Uiso 0.524(7) 1 calc R U P B 1
C5S C 0.9781(12) 0.8937(9) 0.6325(3) 0.048(3) Uani 0.524(7) 1 d G U P B 1
H5SA H 0.939636 0.917686 0.661732 0.057 Uiso 0.524(7) 1 calc R U P B 1
C6S C 1.0595(13) 0.8121(9) 0.6365(3) 0.054(3) Uani 0.524(7) 1 d G U P B 1
H6SA H 1.076745 0.780282 0.668466 0.065 Uiso 0.524(7) 1 calc R U P B 1
C1Q C 1.1260(12) 0.7704(8) 0.6244(4) 0.061(3) Uani 0.476(7) 1 d G U P B 2
H1QA H 1.177616 0.724288 0.644688 0.073 Uiso 0.476(7) 1 calc R U P B 2
C2Q C 1.1443(10) 0.7799(8) 0.5729(4) 0.056(3) Uani 0.476(7) 1 d G U P B 2
H2QA H 1.208330 0.740348 0.558064 0.068 Uiso 0.476(7) 1 calc R U P B 2
C3Q C 1.0688(11) 0.8473(9) 0.5431(3) 0.049(3) Uani 0.476(7) 1 d G U P B 2
H3QA H 1.081245 0.853865 0.507968 0.059 Uiso 0.476(7) 1 calc R U P B 2
C4Q C 0.9750(9) 0.9052(8) 0.5648(3) 0.044(3) Uani 0.476(7) 1 d G U P B 2
H4QA H 0.923445 0.951323 0.544496 0.053 Uiso 0.476(7) 1 calc R U P B 2
C5Q C 0.9568(13) 0.8957(10) 0.6163(3) 0.048(3) Uani 0.476(7) 1 d G U P B 2
H5QA H 0.892729 0.935264 0.631121 0.057 Uiso 0.476(7) 1 calc R U P B 2
C6Q C 1.0323(15) 0.8283(11) 0.6460(3) 0.054(3) Uani 0.476(7) 1 d G U P B 2
H6QA H 1.019813 0.821747 0.681218 0.065 Uiso 0.476(7) 1 calc R U P B 2
C7S C 0.3605(6) -0.0069(4) 0.5011(2) 0.0403(14) Uani 1 1 d . . . . .
H7SA H 0.264219 -0.011660 0.502031 0.048 Uiso 1 1 calc R U . . .
C8S C 0.4130(6) 0.0516(4) 0.4656(2) 0.0401(14) Uani 1 1 d . . . . .
H8SA H 0.353098 0.086914 0.441973 0.048 Uiso 1 1 calc R U . . .
C9S C 0.5527(6) 0.0587(4) 0.4647(2) 0.0401(14) Uani 1 1 d . . . . .
H9SA H 0.589311 0.099256 0.440472 0.048 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 N1 1.782(4) . ?
P1 C1 1.810(6) . ?
P1 B1 2.119(5) . ?
P2 N2 1.691(4) . ?
P2 C7 1.737(6) . ?
N1 C8 1.346(6) . ?
N1 N2 1.362(5) . ?
N2 C2 1.416(6) . ?
C1 C2 1.335(8) . ?
C1 C6 1.503(7) . ?
C2 C3 1.488(7) . ?
C3 C4 1.520(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.506(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.542(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.378(7) . ?
C7 C12 1.510(7) . ?
C8 C9 1.498(8) . ?
C9 C10 1.548(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.515(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.525(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
P1' N1' 1.782(6) . ?
P1' C1' 1.809(7) . ?
P1' B1 2.115(7) . ?
P2' N2' 1.693(6) . ?
P2' C7' 1.737(7) . ?
N1' C8' 1.346(8) . ?
N1' N2' 1.363(7) . ?
N2' C2' 1.416(8) . ?
C1' C2' 1.335(9) . ?
C1' C6' 1.503(9) . ?
C2' C3' 1.488(9) . ?
C3' C4' 1.520(10) . ?
C3' H3'A 0.9900 . ?
C3' H3'B 0.9900 . ?
C4' C5' 1.507(10) . ?
C4' H4'A 0.9900 . ?
C4' H4'B 0.9900 . ?
C5' C6' 1.542(10) . ?
C5' H5'A 0.9900 . ?
C5' H5'B 0.9900 . ?
C6' H6'A 0.9900 . ?
C6' H6'B 0.9900 . ?
C7' C12' 1.41(4) . ?
C7' C8' 1.378(9) . ?
C8' C9' 1.497(9) . ?
C9' C10' 1.549(10) . ?
C9' H9'A 0.9900 . ?
C9' H9'B 0.9900 . ?
C10' C11' 1.516(10) . ?
C10' H10C 0.9900 . ?
C10' H10D 0.9900 . ?
C11' C12' 1.524(10) . ?
C11' H11C 0.9900 . ?
C11' H11D 0.9900 . ?
C12' H12C 0.9900 . ?
C12' H12D 0.9900 . ?
F1 C14 1.359(5) . ?
F2 C15 1.343(5) . ?
F3 C16 1.340(5) . ?
F4 C17 1.345(5) . ?
F5 C18 1.351(5) . ?
F6 C20 1.356(6) . ?
F7 C21 1.352(5) . ?
F8 C22 1.337(6) . ?
F9 C23 1.346(6) . ?
F10 C24 1.356(5) . ?
F11 C26 1.351(5) . ?
F12 C27 1.350(6) . ?
F13 C28 1.337(5) . ?
F14 C29 1.342(5) . ?
F15 C30 1.359(5) . ?
B1 C25 1.625(7) . ?
B1 C13 1.640(6) . ?
B1 C19 1.643(7) . ?
C13 C14 1.385(6) . ?
C13 C18 1.391(6) . ?
C14 C15 1.371(6) . ?
C15 C16 1.374(7) . ?
C16 C17 1.371(7) . ?
C17 C18 1.374(6) . ?
C19 C24 1.386(7) . ?
C19 C20 1.397(6) . ?
C20 C21 1.366(7) . ?
C21 C22 1.364(8) . ?
C22 C23 1.386(7) . ?
C23 C24 1.368(7) . ?
C25 C30 1.393(6) . ?
C25 C26 1.396(7) . ?
C26 C27 1.369(6) . ?
C27 C28 1.379(7) . ?
C28 C29 1.371(7) . ?
C29 C30 1.377(6) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S H1SA 0.9500 . ?
C2S C3S 1.3900 . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
C1Q C2Q 1.3900 . ?
C1Q C6Q 1.3900 . ?
C1Q H1QA 0.9500 . ?
C2Q C3Q 1.3900 . ?
C2Q H2QA 0.9500 . ?
C3Q C4Q 1.3900 . ?
C3Q H3QA 0.9500 . ?
C4Q C5Q 1.3900 . ?
C4Q H4QA 0.9500 . ?
C5Q C6Q 1.3900 . ?
C5Q H5QA 0.9500 . ?
C6Q H6QA 0.9500 . ?
C7S C8S 1.379(8) . ?
C7S C9S 1.379(8) 3_656 ?
C7S H7SA 0.9500 . ?
C8S C9S 1.379(8) . ?
C8S H8SA 0.9500 . ?
C9S H9SA 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
N1 P1 C1 86.8(2) . . ?
N1 P1 B1 101.1(2) . . ?
C1 P1 B1 103.2(2) . . ?
N2 P2 C7 88.8(2) . . ?
C8 N1 N2 111.8(4) . . ?
C8 N1 P1 133.9(4) . . ?
N2 N1 P1 114.2(3) . . ?
N1 N2 C2 111.7(4) . . ?
N1 N2 P2 114.6(3) . . ?
C2 N2 P2 133.3(4) . . ?
C2 C1 C6 121.7(5) . . ?
C2 C1 P1 113.0(4) . . ?
C6 C1 P1 125.1(4) . . ?
C1 C2 N2 114.2(5) . . ?
C1 C2 C3 127.9(5) . . ?
N2 C2 C3 117.9(5) . . ?
C2 C3 C4 109.6(5) . . ?
C2 C3 H3A 109.7 . . ?
C4 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
C4 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C5 C4 C3 111.4(5) . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 C6 113.9(6) . . ?
C4 C5 H5A 108.8 . . ?
C6 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
C6 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C1 C6 C5 109.7(5) . . ?
C1 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C1 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C8 C7 C12 120.8(5) . . ?
C8 C7 P2 111.5(4) . . ?
C12 C7 P2 127.6(4) . . ?
N1 C8 C7 113.4(5) . . ?
N1 C8 C9 120.4(5) . . ?
C7 C8 C9 126.2(5) . . ?
C8 C9 C10 110.4(6) . . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C9 110.6(6) . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C12 112.6(8) . . ?
C10 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C7 C12 C11 110.6(5) . . ?
C7 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N1' P1' C1' 85.7(11) . . ?
N1' P1' B1 92.7(8) . . ?
C1' P1' B1 108.3(11) . . ?
N2' P2' C7' 88.5(8) . . ?
C8' N1' N2' 111.5(8) . . ?
C8' N1' P1' 134.6(12) . . ?
N2' N1' P1' 113.7(10) . . ?
N1' N2' C2' 113.8(14) . . ?
N1' N2' P2' 114.8(9) . . ?
C2' N2' P2' 131.4(15) . . ?
C2' C1' C6' 122.5(18) . . ?
C2' C1' P1' 115.6(18) . . ?
C6' C1' P1' 121.8(19) . . ?
C1' C2' N2' 111(2) . . ?
C1' C2' C3' 128(2) . . ?
N2' C2' C3' 120(2) . . ?
C2' C3' C4' 109(3) . . ?
C2' C3' H3'A 109.8 . . ?
C4' C3' H3'A 109.8 . . ?
C2' C3' H3'B 109.8 . . ?
C4' C3' H3'B 109.8 . . ?
H3'A C3' H3'B 108.3 . . ?
C5' C4' C3' 103(6) . . ?
C5' C4' H4'A 111.1 . . ?
C3' C4' H4'A 111.1 . . ?
C5' C4' H4'B 111.1 . . ?
C3' C4' H4'B 111.1 . . ?
H4'A C4' H4'B 109.1 . . ?
C4' C5' C6' 116(4) . . ?
C4' C5' H5'A 108.4 . . ?
C6' C5' H5'A 108.4 . . ?
C4' C5' H5'B 108.4 . . ?
C6' C5' H5'B 108.4 . . ?
H5'A C5' H5'B 107.4 . . ?
C1' C6' C5' 100(5) . . ?
C1' C6' H6'A 111.8 . . ?
C5' C6' H6'A 111.8 . . ?
C1' C6' H6'B 111.8 . . ?
C5' C6' H6'B 111.8 . . ?
H6'A C6' H6'B 109.5 . . ?
C12' C7' C8' 122.0(17) . . ?
C12' C7' P2' 125.3(18) . . ?
C8' C7' P2' 111.5(11) . . ?
N1' C8' C7' 113.1(9) . . ?
N1' C8' C9' 123(2) . . ?
C7' C8' C9' 123(2) . . ?
C8' C9' C10' 110(3) . . ?
C8' C9' H9'A 109.6 . . ?
C10' C9' H9'A 109.6 . . ?
C8' C9' H9'B 109.6 . . ?
C10' C9' H9'B 109.6 . . ?
H9'A C9' H9'B 108.1 . . ?
C11' C10' C9' 101(3) . . ?
C11' C10' H10C 111.5 . . ?
C9' C10' H10C 111.5 . . ?
C11' C10' H10D 111.5 . . ?
C9' C10' H10D 111.5 . . ?
H10C C10' H10D 109.3 . . ?
C10' C11' C12' 110(3) . . ?
C10' C11' H11C 109.6 . . ?
C12' C11' H11C 109.6 . . ?
C10' C11' H11D 109.6 . . ?
C12' C11' H11D 109.6 . . ?
H11C C11' H11D 108.1 . . ?
C7' C12' C11' 109(3) . . ?
C7' C12' H12C 109.8 . . ?
C11' C12' H12C 109.8 . . ?
C7' C12' H12D 109.8 . . ?
C11' C12' H12D 109.8 . . ?
H12C C12' H12D 108.3 . . ?
C25 B1 C13 115.4(4) . . ?
C25 B1 C19 114.6(4) . . ?
C13 B1 C19 106.2(4) . . ?
C25 B1 P1' 106.7(4) . . ?
C13 B1 P1' 119.9(4) . . ?
C19 B1 P1' 92.0(4) . . ?
C25 B1 P1 101.8(3) . . ?
C13 B1 P1 106.5(3) . . ?
C19 B1 P1 112.2(3) . . ?
C14 C13 C18 112.7(4) . . ?
C14 C13 B1 123.8(4) . . ?
C18 C13 B1 123.3(4) . . ?
F1 C14 C15 115.4(4) . . ?
F1 C14 C13 119.3(4) . . ?
C15 C14 C13 125.3(4) . . ?
F2 C15 C14 121.2(4) . . ?
F2 C15 C16 119.8(4) . . ?
C14 C15 C16 119.0(4) . . ?
F3 C16 C17 120.6(4) . . ?
F3 C16 C15 120.5(4) . . ?
C17 C16 C15 118.8(4) . . ?
F4 C17 C16 119.9(4) . . ?
F4 C17 C18 120.2(4) . . ?
C16 C17 C18 119.9(4) . . ?
F5 C18 C17 115.7(4) . . ?
F5 C18 C13 120.1(4) . . ?
C17 C18 C13 124.2(4) . . ?
C24 C19 C20 111.9(5) . . ?
C24 C19 B1 121.1(4) . . ?
C20 C19 B1 127.0(4) . . ?
F6 C20 C21 115.3(4) . . ?
F6 C20 C19 120.2(5) . . ?
C21 C20 C19 124.5(5) . . ?
F7 C21 C20 120.3(5) . . ?
F7 C21 C22 119.1(5) . . ?
C20 C21 C22 120.6(5) . . ?
F8 C22 C21 121.4(5) . . ?
F8 C22 C23 120.6(5) . . ?
C21 C22 C23 117.9(5) . . ?
F9 C23 C24 121.5(4) . . ?
F9 C23 C22 119.2(5) . . ?
C24 C23 C22 119.3(5) . . ?
F10 C24 C23 115.2(4) . . ?
F10 C24 C19 119.1(4) . . ?
C23 C24 C19 125.6(4) . . ?
C30 C25 C26 112.1(4) . . ?
C30 C25 B1 123.9(4) . . ?
C26 C25 B1 123.2(4) . . ?
F11 C26 C27 115.3(4) . . ?
F11 C26 C25 120.0(4) . . ?
C27 C26 C25 124.6(4) . . ?
F12 C27 C26 120.6(4) . . ?
F12 C27 C28 119.2(4) . . ?
C26 C27 C28 120.2(5) . . ?
F13 C28 C29 120.9(4) . . ?
F13 C28 C27 120.8(4) . . ?
C29 C28 C27 118.3(4) . . ?
F14 C29 C28 120.0(4) . . ?
F14 C29 C30 120.4(4) . . ?
C28 C29 C30 119.5(4) . . ?
F15 C30 C29 114.9(4) . . ?
F15 C30 C25 119.9(4) . . ?
C29 C30 C25 125.2(4) . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S H1SA 120.0 . . ?
C6S C1S H1SA 120.0 . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S H2SA 120.0 . . ?
C3S C2S H2SA 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3SA 120.0 . . ?
C4S C3S H3SA 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4SA 120.0 . . ?
C3S C4S H4SA 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C4S C5S H5SA 120.0 . . ?
C6S C5S H5SA 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6SA 120.0 . . ?
C1S C6S H6SA 120.0 . . ?
C2Q C1Q C6Q 120.0 . . ?
C2Q C1Q H1QA 120.0 . . ?
C6Q C1Q H1QA 120.0 . . ?
C3Q C2Q C1Q 120.0 . . ?
C3Q C2Q H2QA 120.0 . . ?
C1Q C2Q H2QA 120.0 . . ?
C4Q C3Q C2Q 120.0 . . ?
C4Q C3Q H3QA 120.0 . . ?
C2Q C3Q H3QA 120.0 . . ?
C3Q C4Q C5Q 120.0 . . ?
C3Q C4Q H4QA 120.0 . . ?
C5Q C4Q H4QA 120.0 . . ?
C6Q C5Q C4Q 120.0 . . ?
C6Q C5Q H5QA 120.0 . . ?
C4Q C5Q H5QA 120.0 . . ?
C5Q C6Q C1Q 120.0 . . ?
C5Q C6Q H6QA 120.0 . . ?
C1Q C6Q H6QA 120.0 . . ?
C8S C7S C9S 120.2(5) . 3_656 ?
C8S C7S H7SA 119.9 . . ?
C9S C7S H7SA 119.9 3_656 . ?
C7S C8S C9S 119.7(6) . . ?
C7S C8S H8SA 120.2 . . ?
C9S C8S H8SA 120.2 . . ?
C8S C9S C7S 120.1(6) . 3_656 ?
C8S C9S H9SA 119.9 . . ?
C7S C9S H9SA 119.9 3_656 . ?

_refine_diff_density_max         0.730
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.078



